id MNX_ID abbreviation name formula mass source charge is_core is_obsolete linked_compound is_cofactor deltag deltagerr pka pkb abstract_compound comprised_of aliases smiles InChIKey hmdbID reactomeID chebiID InChI keggID biggID biocycID cpd00001 MNXM2 h2o H2O H2O 18 ModelSEED 0 1 0 null 0 -56.687 0.5 1:15.7 1:-1.8 null null null O XLYOFNOQVPJJNP-UHFFFAOYSA-N HMDB01039;HMDB02111 109276;113518;113519;113521;141343;1605715;189422;2022884;29356;351603;5278291;5668574;5693747;8851517 15377 InChI=1S/H2O/h1H2 C00001;C01328 h2o WATER cpd00002 MNXM3 atp ATP C10H13N5O13P3 504 ModelSEED -3 1 0 null 0 -673.85 3.04314 26:0.84;22:2.95;14:13.03;29:1.83;30:7.72 15:3.97;14:-3.66;6:-3.48;9:-9.18 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N ZKHQWZAMYRWXGA-KQYNXXCUSA-J HMDB00538 113592;113593;211579;29358;389573;5632460;5696069;6798184;8869363;8878982;8938081 57299 InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1 C00002 atp ATP cpd00003 MNXM8 nad NAD C21H26N7O14P2 662 ModelSEED -1 1 0 null 0 -529.59 4.35693 17:1.8;18:2.56;6:12.32;25:11.56;35:13.12 6:-3.98;35:-3.66;25:-1.17;37:-3.48;41:3.94;43:-9.18 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1[n+]1cccc(c1)C(=O)N)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[O-] BAWFJGJZGIEFAR-NNYOXOHSSA-M HMDB00902 113526;192307;194653;29360;352330 57540 InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p-1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C00003 nad NAD cpd00004 MNXM10 nadh NADH C21H27N7O14P2 663 ModelSEED -2 1 0 null 0 -524.32 4.26795 18:14.3;14:13.31;22:1.8;26:2.56;36:12.69 36:-3.6;18:-3.51;14:-3.66;9:-3.48;15:3.94;6:-9.18 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=CCC(=C1)C(=O)N)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[O-] BOPGDPNILDQYTO-NNYOXOHSSA-L HMDB01487 192305;194697;29362;73473 57945 InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/p-2/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C00004 nadh NADH cpd00005 MNXM6 nadph NADPH C21H26N7O17P3 742 ModelSEED -4 1 0 null 0 -736.82 4.25788 19:6.71;30:2.61;40:13.16;18:2;26:1.45 40:-3.6;12:-3.48;22:3.94;11:-9.18 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=CCC(=C1)C(=O)N)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)([O-])[O-])n1cnc2c1ncnc2N)[O-])[O-] ACFIXJIJDZMPPO-NNYOXOHSSA-J HMDB00221;HMDB00799;HMDB06341 113600;113601;113602;194725;2000347;29364;351627;5623644;6790135 57783 InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/p-4/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C00005 nadph NADPH cpd00006 MNXM5 nadp NADP C21H25N7O17P3 741 ModelSEED -3 1 0 null 0 -742.09 4.34706 18:6.71;26:2.61;47:11.66;19:2;30:1.45 47:-1.17;12:-3.48;22:3.94;11:-9.18 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1[n+]1cccc(c1)C(=O)N)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)([O-])[O-])n1cnc2c1ncnc2N)[O-])[O-] XJLXINKUBYWONI-NNYOXOHSSA-K HMDB00217 113563;113564;194668;2000348;29366;351628;389556;5623650;6790191 58349 InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p-3/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C00006 nadp NADP cpd00007 MNXM4 o2 O2 O2 32 ModelSEED 0 1 0 null 0 3.9197 0.5 null null null O=O MYMOFIZGZYHOMD-UHFFFAOYSA-N HMDB01377 1131511;113533;113534;113535;113685;1236709;189461;29368;351593;352327;5668566 15379 InChI=1S/O2/c1-2 C00007 o2 OXYGEN-MOLECULE cpd00008 MNXM7 adp ADP C10H13N5O10P2 425 ModelSEED -2 1 0 null 0 -465.85 3.03579 26:7.12;25:1.72;14:12.87;22:2.5;18:14.27 18:-3.51;14:-3.66;9:-3.48;15:3.94;6:-9.18 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O)[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N XTWYTFMLZFPYCI-KQYNXXCUSA-K HMDB01341 113581;113582;114564;114565;211606;29370;5632457;5696026;6798177;8869360 87518 InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1 C00008 adp ADP cpd00009 MNXM9 pi Phosphate HO4P 96 ModelSEED -2 1 0 null 0 -261.974 0.5 4:12.9;3:1.8;2:6.95 null null null [O-]P(=O)(O)[O-] NBIIXXVUZAFLBC-UHFFFAOYSA-L HMDB00973;HMDB01429;HMDB05947;HMDB02105;HMDB02142 109277;113548;113550;113551;29372;5228339;8851226;8851513 43474 InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2 C00009 pi CPD-16459;PHOSPHATE-GROUP;Pi cpd00010 MNXM12 coa CoA C21H32N7O16P3S 764 ModelSEED -4 1 0 null 0 -751.994 3.45208 26:2.01;23:1.46;30:2.62;48:10.07;22:6.72 9:-3.48;17:3.94;48:-9.6;8:-9.18 null null null SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O RGJOEKWQDUBAIZ-IBOSZNHHSA-J HMDB01423;HMDB62184 162743;1678675;193514;2485002;29374;76194;8939024 57287 InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/p-4/t11-,14-,15-,16+,20-/m1/s1 C00010 coa CO-A;COA-GROUP cpd00011 MNXM13 co2 CO2 CO2 44 ModelSEED 0 1 0 null 0 -92.26 0.5 null null null O=C=O CURLTUGMZLYLDI-UHFFFAOYSA-N HMDB01967 1132345;113528;1237009;159751;159942;189480;29376;389536;5668565 16526 InChI=1S/CO2/c2-1-3 C00011 co2 CARBON-DIOXIDE cpd00012 MNXM11 ppi Pyrophosphate HO7P2 176 ModelSEED -3 1 0 null 0 -480.93 0.5 8:8.47;4:1.65;3:6.68;7:2.36 null null null [O-]P(=O)(OP(=O)(O)[O-])[O-] XPPKVPWEQAFLFU-UHFFFAOYSA-K HMDB00250 111294;1132084;113541;113542;159450;2046049;389593;6806656;8878981;8938078 33019 InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-3 C00013 ppi PPI;PYROPHOSPHATE-GROUP cpd00013 MNXM15 nh4 Ammonium H4N 18 ModelSEED 1 1 0 null 0 -18.97 0.5 1:8.86 null null null [NH4+] QGZKDVFQNNGYKY-UHFFFAOYSA-O HMDB00051;HMDB41827 1132163;113561;140912;2022135;29382;31633;389843;5693978;76230 28938 InChI=1S/H3N/h1H3/p+1 C01342 nh3;nh4 AMMONIA;AMMONIUM cpd00014 MNXM17 udp UDP C9H12N2O12P2 402 ModelSEED -2 1 0 null 0 -605.77 1.88724 20:2.51;10:9.4;9:13.01;24:7.12;14:14.35;23:1.72 9:-3.6;14:-3.51;10:-5.7;2:-6.84;3:-3.77 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O)[O-])[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O XCCTYIAWTASOJW-XVFCMESISA-K HMDB00295 110096;111814;158602;205687 17659;13445;27230;46402;9802;58223 InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C00015 udp UDP cpd00015 MNXM33 fad FAD C27H30N9O15P2 783 ModelSEED -3 1 0 null 0 -529.37 5.38235 35:1.8;31:2.56;1:5.97;43:12.87;42:14.27 42:-3.51;1:-6.69;43:-3.66;52:-3.48;44:3.94;46:-9.18 null null null O[C@@H]([C@H]([C@H](Cn1c2cc(C)c(cc2nc2c1nc(O)nc2=O)C)O)O)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[O-] IMGVNJNCCGXBHD-UYBVJOGSSA-K HMDB01248 113596;113597;29386 16238;13315;21125;42388;4956;57692 InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H5,28,29,30,34,42,43,44,45,46,47)/p-3/t14-,15+,16+,19-,20+,21+,26+/m0/s1 C00016 fad FAD cpd00016 MNXM161 pydx5p Pyridoxal phosphate C8H8NO6P 246 ModelSEED -2 1 0 null 0 -272 1.6643 10:7.81;15:6.72;14:1.75 7:4.11;10:-6.04 null null null O=Cc1c(COP(=O)([O-])[O-])cnc(c1O)C NGVDGCNFYWLIFO-UHFFFAOYSA-L HMDB01491 29390 18405;14977;234571;26424;358848;45145;8668;597326 InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)/p-2 C00018 pydx5p PYRIDOXAL_PHOSPHATE cpd00017 MNXM16 amet S-Adenosyl-L-methionine C15H23N6O5S 399 ModelSEED 1 1 0 null 0 -66.63 3.67778 18:14.25;14:12.86;26:1.7 14:-3.66;15:3.92;9:-3.48;6:-9.18;25:9.41;18:-3.52 null null null C[S+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)[O-])[NH3+] MEFKEPWMEQBLKI-AIRLBKTGSA-O HMDB01185;HMDB62709 2162265;353113;5279190;71284;77087 15414;10786;10833;12742;12757;12760;22036;45607;527887;8946;33442;59789;67040 InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1 C00019 amet S-ADENOSYLMETHIONINE cpd00018 MNXM14 amp AMP C10H12N5O7P 346 ModelSEED -2 1 0 null 0 -257.85 3.03334 22:6.77;14:12.87;21:1.78;18:14.27 18:-3.51;14:-3.66;15:3.92;9:-3.48;6:-9.18 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)([O-])[O-] UDMBCSSLTHHNCD-KQYNXXCUSA-L HMDB00045 109275;159448;164121;389620;76577 16027;12056;13234;13235;13736;13740;22242;22245;2356;40510;40726;40786;40826;47222;40721;456215 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1 C00020 amp AMP;AMP-GROUP cpd00019 MNXM19 ahcys S-Adenosyl-homocysteine C14H20N6O5S 384 ModelSEED 0 1 0 null 0 -76.11 3.13995 22:12.88;7:1.81;26:14.29 5:9.5;22:-3.66;26:-3.49;23:3.92;17:-3.48;14:-9.18 null null null [O-]C(=O)[C@H](CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+] ZJUKTBDSGOFHSH-WFMPWKQPSA-N HMDB00939 2162252;5278409;71285;77502 16680;12741;12759;12761;22034;45495;8945;57856;67009 InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 C00021 ahcys ADENOSYL-HOMO-CYS cpd00020 MNXM23 pyr Pyruvate C3H3O3 87 ModelSEED -1 1 0 null 0 -112.69 0.300152 5:2.93 4:-9.58 null null null CC(=O)C(=O)[O-] LCTONWCANYUPML-UHFFFAOYSA-M HMDB00243 1130930;113557;29398;389680;5357717 15361;14987;26462;32816;26466;45253;8685 InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1 C00022 pyr PYRUVATE cpd00021 MNXM95120 fe2 Fe2+ Fe 56 ModelSEED 2 1 0 null 0 0 0.5 null null null [Fe] XEEYBQQBJWHFJM-UHFFFAOYSA-N HMDB15531 111793;113531;1362385;435347;71067;917810 18248;13322;24872;5974;52623;82664 InChI=1S/Fe C00023 cpd00022 MNXM21 accoa Acetyl-CoA C23H34N7O17P3S 806 ModelSEED -4 1 0 null 0 -785.83 3.53441 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=C(NCCSC(=O)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O ZSLZBFCDCINBPY-ZSJPKINUSA-J HMDB01206 113559;113560;353123;727753;76183 15351;13712;22192;2408;40470;57288 InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/p-4/t13-,16-,17-,18+,22-/m1/s1 C00024 accoa ACETYL-COA cpd00023 MNXM89557 glu-L L-Glutamate C5H8NO4 146 ModelSEED -1 1 0 null 0 -164.13 0.376755 6:1.88;9:4.27 4:9.54 null null null [O-]C(=O)CC[C@@H](C(=O)[O-])[NH3+] WHUUTDBJXJRKMK-VKHMYHEASA-M HMDB00148;HMDB60475 113552;210382;29404;428614 14321;16015;21304;42825;6224;18237;24314;5431;29985;13107;21301;29987;29988;76051 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1 C00025;C00302 glu__L GLT;Glutamates cpd00024 MNXM20 akg 2-Oxoglutarate C5H4O5 144 ModelSEED -2 1 0 null 0 -188.9 0.38211 9:3.87;6:2.66 4:-9.67 null null null [O-]C(=O)CCC(=O)C(=O)[O-] KPGXRSRHYNQIFN-UHFFFAOYSA-L HMDB00208;HMDB02812;HMDB62781 113594;113671;29406;389537;5278317;561075 16810;11638;19748;30915;1253;19749;40661;30916 InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/p-2 C00026 akg 2-KETOGLUTARATE cpd00025 MNXM22 h2o2 Hydrogen peroxide H2O2 34 ModelSEED 0 1 0 null 0 -32.05 0.5 1:11.52;2:14.4 1:-4.19;2:-4.19 null null null OO MHAJPDPJQMAIIY-UHFFFAOYSA-N HMDB03125;HMDB06491 113575;1614617;189481;29408;351629 16240;13354;13355;24637;44812;5586;25940;29192;44785;29370;44782 InChI=1S/H2O2/c1-2/h1-2H C00027 h2o2 HYDROGEN-PEROXIDE cpd00026 MNXM722710 udpg UDP-glucose C15H22N2O17P2 564 ModelSEED -2 1 0 null 0 -762.55 3.11975 20:2.48;10:9.4;24:1.68;35:13.61;31:12.5;9:13.06 31:-3.74;9:-3.6;34:-3.51;14:-3.51;10:-5.7;35:-3.49 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O)O HSCJRCZFDFQWRP-RDKQLNKOSA-L HMDB60079 173594;29410;744227 18066;13498;13505;22103;27234;28532;9845;9895;46229;42885;46228;52249;58367;58885 InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-2/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m1/s1 C00029 udpg CPD-12575 cpd00027 MNXM41 glc-D D-Glucose C6H12O6 180 ModelSEED 0 1 0 null 0 -218.28 1.54422 8:15.28;12:13.87;10:14.69;6:13.03;11:11.61 12:-3.73;10:-3.51;11:-4.26;3:-4.09;6:-3.49;8:-2.9 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@@H]1O)O)O WQZGKKKJIJFFOK-GASJEMHNSA-N HMDB00122;HMDB06564 17634;12965;20999;4167 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 C00031 glc__D Glucopyranose cpd00028 MNXM78362 pheme Heme C34H30FeN4O4 614 ModelSEED -2 1 0 null 0 10000000 10000000 33:4.02;37:3.51 3:5.4;11:4.55 null null null C=CC1=C(C)C2=NC1=Cc1c(C)c(c3n1[Fe]n1c(=C2)c(C=C)c(c1=CC1=NC(=C3)C(=C1C)CCC(=O)[O-])C)CCC(=O)[O-] KABFMIBPWCXCRK-BDOQQTMTSA-N 60344 InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/b25-13-,26-13?,27-14?,28-15-,29-14-,30-15?,31-16-,32-16?; C00032 pheme PROTOHEME cpd00029 MNXM26 ac Acetate C2H3O2 59 ModelSEED -1 1 0 null 0 -88.29 0.5 3:4.54 null null null [O-]C(=O)C QTBSBXVTEAMEQO-UHFFFAOYSA-M HMDB00042 113539;1524044;2022890;29416;390305 15366;22169;2387;40486;30089;13704;22165;40480 InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1 C00033 ac ACET cpd00030 MNXM2255 mn2 Mn2+ Mn 55 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [Mn] WAEMQWOKJMHJLA-UHFFFAOYSA-N HMDB01333 1981162;29418 29035;21435;25156;49749 InChI=1S/Mn/q+2 C19610 mn2 MN+2 cpd00031 MNXM30 gdp GDP C10H13N5O11P2 441 ModelSEED -2 1 0 null 0 -516.3 2.74314 23:2.38;15:10.16;27:7.12;14:12.87;19:14.27;26:1.69 19:-3.51;14:-3.66;15:-4.25;9:3.02;6:-1.18 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O)[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O QGWNDRXFNXRZMB-UUOKFMHZSA-K HMDB01201 111349;113525;205689;29420 17552;13327;14379;24448;42738;5212;58189;65180 InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/p-3/t3-,5-,6-,9-/m1/s1 C00035 gdp GDP cpd00032 MNXM46 oaa Oxaloacetate C4H2O5 130 ModelSEED -2 1 0 null 0 -190.52 0.350545 8:4.82;6:2.46 4:-9.87 null null null [O-]C(=O)CC(=O)C(=O)[O-] KHPXUQMNIQBQEV-UHFFFAOYSA-L HMDB00223 113587;6810070;76213 16452;12820;14703;24958;25731;29049;30744;24959;25734;7812 InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/p-2 C00036 oaa OXALACETIC_ACID cpd00033 MNXM29 gly Glycine C2H5NO2 75 ModelSEED 0 1 0 null 0 -87.73 0.241756 3:2.31 5:9.24 null null null [O-]C(=O)C[NH3+] DHMQDGOQFOQNFH-UHFFFAOYSA-N HMDB00123 113545;159549;193446;266029;29424 15428;10792;14344;24368;42964;5460;32507;32508;57305 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) C00037 gly GLY cpd00034 MNXM149 zn2 Zn2+ Zn 65 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [Zn+2] PTFCDOFLOPIGGS-UHFFFAOYSA-N HMDB01303 158417;216667;216785;29426;435350;437093;442320 29105;10113;27368;49972;49982 InChI=1S/Zn/q+2 C00038 HC02172;zn2 ZN+2 cpd00035 MNXM32 ala-L L-Alanine C3H7NO2 89 ModelSEED 0 1 0 null 0 -87.92 0.293304 1:2.47 6:9.48 null null null [O-]C(=O)[C@@H]([NH3+])C QNAYBMKLOCPYGJ-REOHCLBHSA-N HMDB00161;HMDB62251 29432;352036;379697;389664 16449;13748;22277;2539;16977;13069;21216;40734;40735;46308;6171;32431;32432;32439;32440;57972;66916;76050 InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 C00041;C01401 ala__L L-ALPHA-ALANINE cpd00036 MNXM25 succ Succinate C4H4O4 116 ModelSEED -2 1 0 null 0 -162.96 0.283054 1:3.83;6:5.41 null null null [O-]C(=O)CCC(=O)[O-] KDYFGRWQOYBRFD-UHFFFAOYSA-L HMDB00254 113536;159939;29434;389583;433123;5278787 15741;22943;26807;45639;9304;30031;15125;22941;26803;30779;90372;132287 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2 C00042 succ SUC cpd00037 MNXM47 uacgam UDP-N-acetylglucosamine C17H25N3O17P2 605 ModelSEED -2 1 0 null 0 -756.9 3.23624 20:2.48;10:9.4;33:14.14;36:13.38;9:12.8;24:1.69 9:-3.6;14:-3.51;10:-5.7;30:-4.19;36:-3.49;33:-3.38 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O)NC(=O)C LFTYTUAZOPRMMI-CFRASDGPSA-L HMDB00290;HMDB62760 162756;3499326;914003 16264;13456;13473;13475;13476;22115;46243;46287;9823;57705 InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 C00043 uacgam UDP-N-ACETYL-D-GLUCOSAMINE cpd00038 MNXM51 gtp GTP C10H13N5O14P3 520 ModelSEED -3 1 0 null 0 -724.3 2.75126 30:1.8;23:2.66;27:0.84;14:13.04;15:10.16;31:7.72 9:3.24;14:-3.66;15:-4.25;6:-1.18 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O XKMLYUALXHKNFT-UUOKFMHZSA-J HMDB01273 113573;29438 15996;13342;24451;42934;5234;37565;57600 InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/p-4/t3-,5-,6-,9-/m1/s1 C00044 gtp GTP cpd00039 MNXM78 lys-L L-Lysine C6H15N2O2 147 ModelSEED 1 1 0 null 0 -84.04 0.559228 6:2.74 4:9.44;10:10.29 null null null [NH3+]CCCC[C@@H](C(=O)[O-])[NH3+] KDXKERNSBIXSRK-YFKPBYRVSA-O HMDB00182;HMDB03405;HMDB62809 29444;351979;351991 133538;18019;13135;21351;43950;6264;25094;32550;32551;32552;32563;32564;32565 InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1 C00047;C16440 lys__L LYS cpd00040 MNXM69 glx Glyoxalate C2HO3 73 ModelSEED -1 1 0 null 0 -111.04 0.269641 3:2.61 5:-9.24 null null null O=CC(=O)[O-] HHLFWLYXYJOTON-UHFFFAOYSA-M HMDB00119 389678;904849 16891;24421;42767;5509;36655;14368;24420;35977 InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)/p-1 C00048 glx GLYOX cpd00041 MNXM42 asp-L L-Aspartate C4H6NO4 132 ModelSEED -1 1 0 null 0 -165.75 0.3447 1:1.7;6:5.11 8:9.61 null null null [O-]C(=O)C[C@@H](C(=O)[O-])[NH3+] CKLJMWTZIZZHCS-REOHCLBHSA-M HMDB00191;HMDB62186;HMDB62501 113553;29448 132943;17053;21247;40853;40900;40913;40942;6193;22660;29991;13085;21244;29993;29995;35391;22659;29992 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1 C00049;C16433 asp__L L-ASPARTATE cpd00042 MNXM57 gthrd GSH C10H16N3O6S 306 ModelSEED -1 1 0 null 0 -220.954 1.54405 7:14.92;1:1.92;13:3.25;18:10.05;10:15.71 15:9.22;10:-4.44;18:-9.63;7:-4.33 null null null SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] RWSXRVCMGQZWBV-WDSKDSINSA-M HMDB00125;HMDB01463;HMDB06960;HMDB62697 1247892;1500783;158543;1655887;29450 16856;12402;14327;24334;42873;43049;5437;57925 InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1 C00051 gthrd GLUTATHIONE cpd00043 MNXM89795 udpgal UDP-galactose C15H22N2O17P2 564 ModelSEED -2 1 0 null 0 -762.55 3.11975 20:2.48;10:9.4;24:1.68;35:13.61;31:12.5;9:13.06 31:-3.74;9:-3.6;34:-3.51;14:-3.51;10:-5.7;35:-3.49 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[CH]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H]([C@H]1O)O)O HSCJRCZFDFQWRP-ABVWGUQPSA-L HMDB00302;HMDB62573 29452;735682 18307;13487;13495;22100;42751;9811;58439;66914;67119 InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-2/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1 C00052 udpgal CPD-14553 cpd00044 MNXM49 paps 3-phosphoadenylylsulfate C10H11N5O13P2S 504 ModelSEED -4 1 0 null 0 -580.35 3.10735 11:13.04;21:1.77;26:0.74;22:6.72;29:-2.07 9:-3.5;17:3.92;11:-3.67;8:-9.18 null null null O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(OS(=O)(=O)[O-])[O-] GACDQMDRPRGCTN-KQYNXXCUSA-J HMDB01134;HMDB62646 158471;741440 17980;11679;11680;1353;19857;58339 InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/p-4/t4-,6-,7-,10-/m1/s1 C00053 paps PAPS cpd00045 MNXM45 pap Adenosine 3-5-bisphosphate C10H11N5O10P2 425 ModelSEED -4 1 0 null 0 -470.35 3.03799 25:2.05;11:13.04;22:6.45;26:7.05;21:1.45 11:-3.67;9:-3.48;17:3.93;8:-9.18 null null null O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)([O-])[O-] WHTCPDAXWFLDIH-KQYNXXCUSA-J HMDB00061;HMDB01468 158466;6809360;742343;8942170 17985;13735;22240;2475;58343 InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/p-4/t4-,6-,7-,10-/m1/s1 C00054 pap 3-5-ADP cpd00046 MNXM31 cmp CMP C9H12N3O8P 322 ModelSEED -2 1 0 null 0 -345.38 1.91544 20:6.77;14:14.31;19:1.68;9:12.96 3:-4.24;9:-3.6;14:-3.51;17:-7.29;10:3.02 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(nc1=O)N)COP(=O)([O-])[O-] IERHLVCPSMICTF-XVFCMESISA-L HMDB00095 109395;1524067;727810 17361;13274;23520;3275;41312;41319;41666;41691;47362;48799;60377;58120 InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1 C00055 cmp CMP cpd00047 MNXM39 for Formate CHO2 45 ModelSEED -1 1 0 null 0 -83.9 0.5 2:4.27 null null null [O-]C=O BDAGIHXWWSANSR-UHFFFAOYSA-M HMDB00142 194712;29460;389585;6801451 15740;14276;24081;30751;24082;42460;5145 InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/p-1 C00058 for CARBOXYL-GROUP;CPD-9845;CPD1G-1532;CPD1G-1533;CPD1G-1534;CPD1G-1535;FORMATE cpd00048 MNXM58 so4 Sulfate O4S 96 ModelSEED -2 1 0 null 0 -177.97 0.5 4:-3.03;5:1.9 null null null [O-]S(=O)(=O)[O-] QAOWNCQODCNURD-UHFFFAOYSA-L HMDB01448 1606845;1609649;1614584;174375;427648 16189;15135;45687;9335;26836;45696;29199;45693 InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2 C00059 so4 HSO4;SULFATE cpd00049 MNXM72 cbs_168 Carboxylic acid CO2R 45 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)* 1500593;166213;166216;1861754;1861779;426026;6789319;6814303 25384;28868;13634;24022;4985;29067;13626;13945;23026;58657;33575;13428;13627;23027;35366;13633;24024;4984;35757;13657;25382;3407 C00060;C00162;C02403 Rtotal;Rtotal2;Rtotal3 Carboxylates;Fatty-Acids;Monocarboxylates cpd00050 MNXM119 fmn FMN C17H18N4O9P 455 ModelSEED -3 1 0 null 0 -323.22 2.86902 19:5.91;30:6.84;16:13.19;23:15.26;29:1.78;26:14.27 1:-8.8;16:-3.23;19:-6.69;26:-3.37;23:-3.48;8:-1.05 null null null O[C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)Cn1c2cc(C)c(cc2nc2c1nc(O)nc2=O)C ANKZYBDXHMZBDK-SCRDCRAPSA-K HMDB01520 73524 17621;13317;21127;42587;4960;58210 InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H3,20,25,26,27,28,29)/p-3/t11-,12+,14-/m0/s1 C00061 fmn FMN cpd00051 MNXM70 arg-L L-Arginine C6H15N4O2 175 ModelSEED 1 1 0 null 0 -73.77 1.56283 8:2.41 7:-0.54;6:9.12;12:12.41 null null null [O-]C(=O)[C@H](CCCNC(=[NH2+])N)[NH3+] ODKSFYDXXFIFQN-BYPYZUCNSA-O HMDB00517;HMDB62762 113530;29468;351977;374064 16467;13077;21235;42927;6185;29016;22616;2643;32681;32682;133495;32683;32695;32696;32697 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1 C00062;C02385 arg__L ARG cpd00052 MNXM63 ctp CTP C9H13N3O14P3 480 ModelSEED -3 1 0 null 0 -761.38 1.93092 14:14.31;24:0.84;20:2.74;9:12.96;27:1.78;28:7.72 10:3.35;17:-7.25;9:-3.6;14:-3.51 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])O[C@H]([C@@H]1O)n1ccc(nc1=O)N PCDQPRRSZKQHHS-XVFCMESISA-J HMDB00082 110577;110614;29470 17677;13286;23522;3285;41675;37563;58231 InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1 C00063 ctp CTP cpd00053 MNXM37 gln-L L-Glutamine C5H10N2O3 146 ModelSEED 0 1 0 null 0 -121.69 0.606668 6:2.15;9:16.07 4:9.31;9:-0.88 null null null NC(=O)CC[C@@H](C(=O)[O-])[NH3+] ZDXPYRJPNDTMRX-VKHMYHEASA-N HMDB00641 113522;212615;29472 18050;13110;21308;42812;42814;42899;42943;6227;28300;24316;5432;32665;32666;32678;32679;58359 InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 C00064;C00303 gln__L GLN cpd00054 MNXM53 ser-L L-Serine C3H7NO3 105 ModelSEED 0 1 0 null 0 -124.15 0.312619 7:15.26;5:2.03 7:-2.78;4:8.93 null null null [O-]C(=O)[C@@H]([NH3+])CO MTCFGRXMJLQNBG-REOHCLBHSA-N HMDB00187;HMDB00589;HMDB62263 200736;352002;379732;8932979 17115;13167;21387;45440;45451;45590;45597;45677;6301;17822;15081;26648;9116;32836;32837;32845;32846;33384;35243 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 C00065;C00716 ser__L SER;Serines cpd00055 MNXM56 fald Formaldehyde CH2O 30 ModelSEED 0 1 0 null 0 -31.2 0.5 2:-6.54 null null null C=O WSFSSNUMVMOOMR-UHFFFAOYSA-N HMDB01426 143501;29478;6797920;879250 16842;14274;24077;337763;5142 InChI=1S/CH2O/c1-2/h1H2 C00067 fald CARBONYL-GROUP;FORMALDEHYDE cpd00056 MNXM256 thmpp TPP C12H17N4O7P2S 423 ModelSEED -1 1 0 null 0 -368.32 2.56993 25:7.13;21:2.52;24:1.73 8:-8.85;15:5.53;13:-2.15 null null null Cc1ncc(c(n1)N)C[n+]1csc(c1C)CCOP(=O)(OP(=O)(O)[O-])[O-] AYEKOFBPNLCAJY-UHFFFAOYSA-L HMDB01372;HMDB62636 29480;8878387 45931;15229;45930;49939;58937;9532 InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p-2 C00068 thmpp THIAMINE-PYROPHOSPHATE cpd00057 MNXM94381 Alcohol Alcohol HOR 18 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O 8878776 30879;13804;22288;2553 C00069 Alcohols cpd00058 MNXM632 cu2 Cu2+ Cu 63 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [Cu] JPVYNHNXODAKFH-UHFFFAOYSA-N HMDB00657 209799;437295;936901 29036;20882;23380;49550 InChI=1S/Cu/q+2 C00070 cu2 CU+2 cpd00059 MNXM129 ascb L-Ascorbate C6H7O6 175 ModelSEED -1 1 0 null 0 -194.91 1.51465 1:14.61;6:8.32;12:16;10:3.52;11:13.91 10:-7.76;7:-7.49;12:-2.9;11:-3.38;6:-7.57 null null null OC[C@@H]([C@H]1OC(=O)[CH](C1=O)O)O CIWBSHSKHKDKBQ-JLAZNSOCSA-M HMDB00044;HMDB14273;HMDB29945 198816;198836;351595 29073;17208;21240;2868;40892;43473;38290;13082;13861 InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/p-1/t2-,5+/m0/s1 C00072;C20364 ascb__L ASCORBATE cpd00060 MNXM61 met-L L-Methionine C5H11NO2S 149 ModelSEED 0 1 0 null 0 -75.91 0.815146 5:2.53 4:9.5 null null null [O-]C(=O)[C@@H]([NH3+])CCSC FFEARJCKVFRZRR-BYPYZUCNSA-N HMDB00696;HMDB33951 1130765;174390;379705 16643;13141;21360;43990;6271;16811;14590;25229;6829;32631;32632;32644;32646;57844;64558 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 C00073;C01733 met__L MET cpd00061 MNXM73 pep Phosphoenolpyruvate C3H2O6P 166 ModelSEED -3 1 0 null 0 -316.08 0.58973 9:3.55;4:6.3;3:1.12 null null null [O-]C(=O)C(=C)OP(=O)([O-])[O-] DTBNBXWJWCWCIK-UHFFFAOYSA-K HMDB00263 29492;372364 18021;14812;26054;8147;44897;26055;44894;58702 InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-3 C00074 pep PHOSPHO-ENOL-PYRUVATE cpd00062 MNXM121 utp UTP C9H12N2O15P3 481 ModelSEED -3 1 0 null 0 -813.77 1.89903 20:3;9:13.01;27:1.83;24:0.85;10:9.41;28:7.71 9:-3.6;14:-3.51;10:-5.7;3:-3.78 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O PGAVKCOVUIYSFO-XVFCMESISA-J HMDB00285 29494 15713;13510;27233;9850;46398;37567;46397;57481 InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1 C00075 utp UTP cpd00063 MNXM128 ca2 Ca2+ Ca 40 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [Ca+2] BHPQYMZQTOCNFJ-UHFFFAOYSA-N HMDB00464 111875;139827;1606834;167012;2855229;74016;74112 29108;22988;3308;48760;39123 InChI=1S/Ca/q+2 C00076 ca2 CA+2 cpd00064 MNXM89689 orn Ornithine C5H13N2O2 133 ModelSEED 1 1 0 null 0 -85.66 0.508698 5:2.67 4:9.44;9:10.29 null null null [O-]C(=O)[C@@H]([NH3+])CCC[NH3+] AHLPHDHHMVZTML-BYPYZUCNSA-O HMDB00214;HMDB00818;HMDB04984;HMDB32455;HMDB62654;HMDB62718 113585;113586;29498 15729;13148;21367;6280;18257;7784;32964;11448;19370;44667;46911;46912;46913;46914 InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m0/s1 C00077;C01602 orn;orn__L L-ORNITHINE cpd00065 MNXM94 trp-L L-Tryptophan C11H12N2O2 204 ModelSEED 0 1 0 null 0 -25 1.57896 14:2.54;7:16.16 13:9.4;2:-6.32 null null null [O-]C(=O)[C@H](Cc1c[nH]c2c1cccc2)[NH3+] QIVBCDIJIAJPQS-VIFPVBQESA-N HMDB00929;HMDB30396 29500;352006;379709 16828;13178;184633;21407;45988;46086;46125;46225;6310;27897;27163;9769;32702;32704;32727;32728;57912;64554 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 C00078;C00806 trp__L TRP cpd00066 MNXM97 phe-L L-Phenylalanine C9H11NO2 165 ModelSEED 0 1 0 null 0 -51.05 0.826997 10:2.47 12:9.45 null null null [NH3+][C@H](C(=O)[O-])Cc1ccccc1 COLNVLDHVKWLRT-QMMMGPOBSA-N HMDB00159;HMDB00612 29502;351993;379701 17295;13151;21370;44851;44885;45079;6282;28044;25984;8089;32486;32487;32504;32505;58095;76052 InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 C00079;C02057 phe__L PHE cpd00067 MNXM1 h H+ H 1 ModelSEED 1 1 0 null 0 -9.53 0 null null null [H+] GPRLSGONYQIRFK-UHFFFAOYSA-N HMDB59597 1132304;113529;1470067;156540;163953;193465;194688;2000349;2872447;351626;372511;374900;425969;425978;425999;427899;428040;428548;5668577;70106;74722 15378;10744;13357;5584 InChI=1S/p+1 C00080 h PROTON cpd00068 MNXM423 itp ITP C10H12N4O14P3 505 ModelSEED -3 1 0 null 0 -729.58 2.75434 30:7.69;22:2.73;26:0.84;15:8.96;14:13.03;29:1.81 6:-3.02;15:-5.14;9:3.3;14:-3.66 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O HAEJPQIATWHALX-KQYNXXCUSA-J HMDB00189 2509836 16039;13374;19272;43508;5851;57614;61402 InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1 C00081 itp ITP cpd00069 MNXM76 tyr-L L-Tyrosine C9H11NO3 181 ModelSEED 0 1 0 null 0 -90.53 0.901239 8:9.79;11:2 8:-5.96;13:9.19 null null null [NH3+][C@H](C(=O)[O-])Cc1ccc(cc1)O OUYCCCASQSFEME-QMMMGPOBSA-N HMDB00158;HMDB00647 29506;352030;379710;5668567 17895;13181;21411;46070;46161;6313;18186;15277;27176;9800;32760;32761;32762;32784;32785;32786;58315 InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 C00082;C01536 tyr__L TYR cpd00070 MNXM40 malcoa Malonyl-CoA C24H33N7O19P3S 849 ModelSEED -5 1 0 null 0 -863.66 3.54191 53:3.57;30:2.6;26:2.01;22:1.46;23:6.72 9:-3.48;17:4.16;8:-9.18 null null null O=C(NCCSC(=O)CC(=O)[O-])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O LTYOQGRJFJAKNA-DVVLENMVSA-I HMDB01175 2046066;29508;977323 15531;14565;25135;43979;6661;57384 InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/p-5/t12-,17-,18-,19+,23-/m1/s1 C00083 malcoa MALONYL-COA cpd00071 MNXM75 acald Acetaldehyde C2H4O 44 ModelSEED 0 1 0 null 0 -33.4 0.5 2:14.5 3:-6.87 null null null CC=O IKHGUXGNUITLKF-UHFFFAOYSA-N HMDB00990 113532;113681;113745;29510 15343;13703;22158;2383;40533 InChI=1S/C2H4O/c1-2-3/h2H,1H3 C00084 acald ACETALD cpd00072 MNXM162235 f6p D-fructose-6-phosphate C6H11O9P 259 ModelSEED -2 1 0 null 0 -431.67 1.3115 15:6.77;13:14.87;10:10.75;11:13.08;14:1.78;7:14.22 2:-4.24;13:-3.34;10:-4.65;11:-3.85;7:-3.52 null null null OCC1(O)O[C@@H]([C@H]([C@@H]1O)O)COP(=O)([O-])[O-] BGWGXPAPYGQALX-VRPWFDPXSA-L 61527;61553 InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6?/m1/s1 C00085 CPD-18719 cpd00073 MNXM117 urea Urea CH4N2O 60 ModelSEED 0 1 0 null 0 -48.7 0.5 3:16.03;2:16.03 2:-0.73;3:-5.2 null null null NC(=O)N XSQUKJJJFZCRTK-UHFFFAOYSA-N HMDB00294 29514;374061;432019 134711;16199;15292;27218;46379;9888;32285;48376 InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) C00086 urea UREA cpd00074 MNXM162285 s S S 32 ModelSEED 0 1 0 null 0 0 0.5 null null null [S] RWSOTUBLDIXVET-UHFFFAOYSA-N InChI=1S/H2S/h1H2 cpd00075 MNXM107 no2 Nitrite NO2 46 ModelSEED -1 1 0 null 0 -8.9 0.5 2:3.32 1:-2.47 null null null [O-]N=O IOVCWXUNBOPUCH-UHFFFAOYSA-M HMDB02786 1222379 16301;14658;44396;7585;25567 InChI=1S/HNO2/c2-1-3/h(H,2,3)/p-1 C00088 no2 NITRITE cpd00076 MNXM167 sucr Sucrose C12H22O11 342 ModelSEED 0 1 0 null 0 -377.65 2.76924 14:14.18;21:14.58;10:13.79;22:13.36;17:12.81;9:12.27 10:-3.34;21:-3.51;22:-3.49;18:-2.9;23:-2.9;14:-3.52 null null null OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O CZMRCDWAGMRECN-UGDNZRGBSA-N HMDB00258 188980 17992;15128;26812;45795;9314 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 C00089 sucr SUCROSE cpd00077 MNXM181 catechol Catechol C6H6O2 110 ModelSEED 0 1 0 null 0 -49.38 0.882045 6:12.54;4:8.8 6:-6.29;4:-6.29 null null null Oc1ccccc1O YCIMNLLNPGFGHC-UHFFFAOYSA-N HMDB00957 18135;135158;13950;23054;3467;41441;32402;50524 InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H C00090;C01785;C15571 catechol CATECHOL;Catechols cpd00078 MNXM92 succoa Succinyl-CoA C25H35N7O19P3S 863 ModelSEED -5 1 0 null 0 -862.04 3.5582 54:3.63;30:2.6;26:2.01;21:1.46;22:6.72 17:4.21;9:-3.48;8:-9.18 null null null O=C(NCCSC(=O)CCC(=O)[O-])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O VNOYUJKHFWYWIR-ITIYDSSPSA-I HMDB01022 70958 15380;10746;15127;26811;45541;9310;57292 InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t13-,18-,19-,20+,24-/m1/s1 C00091 succoa SUC-COA cpd00079 MNXM160 g6p D-glucose-6-phosphate C6H11O9P 259 ModelSEED -2 1 0 null 0 -430.78 1.50566 4:6.77;14:15.07;16:13.92;11:13.03;15:11.61;3:1.78 16:-3.73;14:-3.51;15:-4.26;9:-4.09;11:-3.49 null null null O[CH]1O[C@H](COP(=O)([O-])[O-])[C@H]([C@@H]([C@H]1O)O)O NBSCHQHZLSJFNQ-GASJEMHNSA-L HMDB01401;HMDB01549;HMDB06793 1629756 14314;4170;61548 InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6?/m1/s1 C00092 g6p D-glucopyranose-6-phosphate cpd00080 MNXM66 glyc3p Glycerol-3-phosphate C3H7O6P 171 ModelSEED -2 1 0 null 0 -328.68 0.378192 4:6.77;9:13.99;10:15.66;3:1.78 9:-3.22;10:-2.89 null null null OC[C@H](COP(=O)([O-])[O-])O AWUCVROLDVIAJX-GSVOUGTGSA-L HMDB00126;HMDB02722 188458;76114 15978;10648;12843;12848;26705;42793;57597 InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2/t3-/m1/s1 C00093 glyc3p GLYCEROL-3P cpd00081 MNXM105630 so3 Sulfite HO3S 81 ModelSEED -1 1 0 null 0 -126.15 0.5 3:8.92;2:-3.67 null null null [O-]S(=O)O LSNNMFCWUKXFEE-UHFFFAOYSA-L HMDB00240;HMDB01033;HMDB03008;HMDB34829 17137;13367;5598;17359;15139;45548;29214;33543;48854;26837;9344 InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-2 C00094;C11481 so3 H2SO3;HSO3;SO3 cpd00082 MNXM175 fru D-Fructose C6H12O6 180 ModelSEED 0 1 0 null 0 -219.17 1.3556 12:15.16;9:14.65;7:13.07;10:14.13;5:10.75 3:-4.24;9:-3.34;12:-2.9;5:-4.65;7:-3.85;10:-3.52 null null null OC[C@H]1OC([C@H]([C@@H]1O)O)(O)CO RFSUNEUAIZKAJO-VRPWFDPXSA-N HMDB62538 189049;29532 15824;12923;20929;4118;28757;24104;24110;5172;37714;37721;48095;4119;47424 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 C00095;C01496;C05003;C10906 fru CPD-15382;D-Fructopyranose;FRU;Fructofuranose cpd00083 MNXM82 gdpmann GDP-mannose C16H23N5O16P2 603 ModelSEED -2 1 0 null 0 -673.08 3.70081 37:14.24;23:2.35;14:13.19;15:10.16;27:1.66;34:12.56 9:3.01;34:-3.74;37:-3.51;14:-3.66;15:-4.25;6:-1.18 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2nc(N)[nH]c3=O)[O-])[O-])[C@H]([C@H]([C@@H]1O)O)O MVMSCBBUIHUTGJ-GDJBGNAASA-L HMDB01163 15820;13328;13333;13340;21159;42729;5225;57527;84880;84881 InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/p-2/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1 C00096 gdpmann GDP-MANNOSE cpd00084 MNXM738068 cys-L L-Cysteine C3H7NO2S 121 ModelSEED 0 1 0 null 0 -83.394 0.697389 5:2.35;7:10.17 4:9.05;7:-9.63 null null null [O-]C(=O)[C@@H]([NH3+])CS XUJNEKJLAYXESH-REOHCLBHSA-N HMDB00574 111707;352016;379721;5668576 15356;14061;23508;4050;17561;13095;21261;41227;41700;41768;41781;41811;6207;32442;32443;32445;32456;32457;32458;35235;35237 InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 C00097;C00736 cys__L CYS cpd00085 MNXM144 ala-B beta-Alanine C3H7NO2 89 ModelSEED 0 1 0 null 0 -86.11 0.285609 4:4.08 6:10.31 null null null [O-]C(=O)CC[NH3+] UCMIRNVEIXFBKS-UHFFFAOYSA-N HMDB00056 73590;909777 16958;10343;12389;22821;41050;57966;63070 InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) C00099 ala_B B-ALANINE cpd00086 MNXM86 ppcoa Propionyl-CoA C24H36N7O17P3S 820 ModelSEED -4 1 0 null 0 -784.21 3.54855 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O QAQREVBBADEHPA-IEXPHMLFSA-J HMDB01275 192314;70843 15539;14904;14907;26295;8479;57392 InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-4/t13-,17-,18-,19+,23-/m1/s1 C00100 ppcoa PROPIONYL-COA cpd00087 MNXM725867 thf Tetrahydrofolate C19H21N7O6 443 ModelSEED -2 1 0 null 0 -113.97 3.02459 28:2.48;22:15.9;31:3.19;10:10.82 4:4.66;12:-6.07;22:-3.58;10:-3.07;14:3.93;5:-1.72 null null null [O-]C(=O)CC[C@@H](C(=O)[O-])NC(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1)c(=O)[nH]c(n2)N MSTNYGQPCMXVAQ-RYUDHWBXSA-M HMDB62806 InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/p-1/t11-,12-/m0/s1 cpd00088 MNXM4271 DCIP 2,6-dichloroindophenol C12H7Cl2NO2 267 ModelSEED 0 1 0 null 0 22.1 4.3872 17:8.85 17:-6.36;2:0.13 null null null ClC1=C/C(=N/c2ccc(cc2)O)/C=C(C1=O)Cl CCBICDLNWJRFPO-UHFFFAOYSA-N 945 InChI=1S/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,16H C00102 DCPIP cpd00089 MNXM89588 g1p Glucose-1-phosphate C6H11O9P 259 ModelSEED -2 1 0 null 0 -430.78 1.50566 13:6.52;12:1.48;16:15.2;11:14.6;7:12.66;15:13.54 7:-3.74;11:-3.51;15:-3.49;16:-2.9;2:-4.13 null null null OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)O)O HXXFSFRBOHSIMQ-GASJEMHNSA-L HMDB01586;HMDB01306 29548 16077;12967;21001;4169;29042;10246;12320;12970;21004;42623;57629;58601 InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6?/m1/s1 C00103 g1p D-glucose-1-phosphates;GLC-1-P cpd00090 MNXM495 idp IDP C10H12N4O11P2 426 ModelSEED -2 1 0 null 0 -521.58 2.74622 15:8.94;22:2.41;26:7.12;25:1.7;14:12.87;18:14.27 6:-3.02;15:-5.14;18:-3.51;9:3.12;14:-3.66 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O)[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O JPXZQMKKFWMMGK-KQYNXXCUSA-K HMDB03335 2509811 17808;13371;19270;43252;5848;58280 InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1 C00104 idp IDP cpd00091 MNXM80 ump UMP C9H11N2O9P 323 ModelSEED -2 1 0 null 0 -397.77 1.88329 20:6.77;10:9.4;9:13.01;14:14.35;19:1.78 9:-3.6;14:-3.51;10:-5.7;2:-6.84;3:-3.77 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)([O-])[O-] DJJCXFVJDGTHFX-XVFCMESISA-L HMDB00288 109402;735698 16695;13508;13509;27231;46362;46382;46385;47721;9849;57865 InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1 C00105 ump UMP cpd00092 MNXM158 ura Uracil C4H4N2O2 112 ModelSEED 0 1 0 null 0 -61.07 1.53576 1:9.49;6:13.77 1:-5.57;6:-0.3 null null null O=c1cc[nH]c(=O)[nH]1 ISAKRJDGNUQOIC-UHFFFAOYSA-N HMDB00300 83962 17568;15288;27210;46375;9882;43254 InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) C00106 ura URACIL cpd00093 MNXM188 anth Anthranilate C7H6NO2 136 ModelSEED -1 1 0 null 0 -48.99 0.945506 8:4.89;6:19.44 6:1.95 null null null [O-]C(=O)c1ccccc1N RWZYAGGXGHYGMB-UHFFFAOYSA-M HMDB01123 16567;13841;22575;30754;22577;22578;2757;40980 InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/p-1 C00108 anth ANTHRANILATE cpd00094 MNXM159 2obut 2-Oxobutyrate C4H5O3 101 ModelSEED -1 1 0 null 0 -111.07 0.31273 5:3.19 4:-9.65 null null null [O-]C(=O)C(=O)CC TYEYBOSBBBHJIV-UHFFFAOYSA-M HMDB00005;HMDB06544 936714 16763;11636;19741;30831;1250;19743;39748 InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/p-1 C00109 2obut 2-OXOBUTANOATE cpd00095 MNXM77 dhap Glycerone-phosphate C3H5O6P 169 ModelSEED -2 1 0 null 0 -320.66 0.323098 10:13.99;4:6.73;6:15.79;3:1.73 10:-3.23;9:-8.44 null null null OCC(=O)COP(=O)([O-])[O-] GNGACRATGGDKBX-UHFFFAOYSA-L HMDB01473;HMDB11735 188451;390404;75970 16108;14341;14342;24355;39571;5454;57642 InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)/p-2 C00111 dhap DIHYDROXY-ACETONE-PHOSPHATE cpd00096 MNXM220 cdp CDP C9H13N3O11P2 401 ModelSEED -2 1 0 null 0 -553.38 1.91933 23:3.2;24:-7.28;14:14.31;20:7.12;9:12.96 3:-4.24;9:-3.6;14:-3.51;17:1.67;10:2.39 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O)[O-])[O-])O[C@H]([C@@H]1O)n1ccc(nc1=O)N ZWIADYZPOWUWEW-XVFCMESISA-K HMDB01546 17239;13254;23519;3260;41451;58069 InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C00112 cdp CDP cpd00097 MNXM601 pqq Pyrroloquinoline-quinone C14H3N2O8 327 ModelSEED -3 1 0 null 0 -190.99 4.12802 20:3.54;16:3.05;2:11.44;23:4.03 10:-3.32 null null null [O-]C(=O)c1cc(nc2c1c1[nH]c(cc1C(=O)C2=O)C(=O)[O-])C(=O)[O-] MMXZSJMASHPLLR-UHFFFAOYSA-K HMDB13636 18315;14986;26460;45251;49082;7881;58442 InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)/p-3 C00113 pqq PQQ cpd00098 MNXM90 chol Choline C5H14NO 104 ModelSEED 1 1 0 null 0 12.19 1.9694 5:14.21 5:-3.15 null null null OCC[N+](C)(C)C OEYIOHPDSNJKLS-UHFFFAOYSA-N HMDB00097 264618;264638;6798162 15354;13985;23212;3665;41524;72322 InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 C00114 chol CHOLINE cpd00099 MNXM43 cl Cl- Cl 35 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [Cl-] VEXZGXHMUGYJMC-UHFFFAOYSA-M HMDB00492;HMDB02073;HMDB02306;HMDB02162 188972;2730999;2731008;2731020;29572;3301973;352022 17883;13364;24635;5590;17996;13291;13970;3616;3731;48804;50315 InChI=1S/ClH/h1H/p-1 C00698;C01327 cl CL-;HCL cpd00100 MNXM89612 glyc Glycerol C3H8O3 92 ModelSEED 0 1 0 null 0 -116.18 0.443991 4:13.92;6:16.14;5:15.24 4:-3.21;6:-2.89;5:-2.89 null null null OCC(CO)O PEDCQBHIVMGVHV-UHFFFAOYSA-N HMDB00131 192438;76116 17754;131422;14334;24351;42998;5448 InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 C00116 glyc GLYCEROL cpd00101 MNXM722712 r5p ribose-5-phosphate C5H9O8P 229 ModelSEED -2 1 0 null 0 -394.12 1.31756 4:6.77;14:11.62;11:13.25;3:1.78;13:14.57 13:-3.73;11:-3.51;14:-4.26;9:-4.09 null null null O[C@H]1[CH](O)O[C@@H]([C@H]1O)COP(=O)([O-])[O-] PPQRONHOSHZGFQ-LMVFSUKVSA-L HMDB01548 2393950;73578 17797;13013;15048;21083;4238;52742;58273;78346;78679 InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1 C00117 CPD-15317;CPD-15895;RIBOSE-5P cpd00102 MNXM74 g3p Glyceraldehyde3-phosphate C3H5O6P 169 ModelSEED -2 1 0 null 0 -319.2 0.314914 4:6.77;9:13.23;7:18.9;3:1.78 10:-7.63;9:-3.55 null null null O=C[C@@H](COP(=O)([O-])[O-])O LXJXRIRHZLFYRP-VKHMYHEASA-L HMDB01112 29578 17138;14333;5446;29052;12983;12984;181;18324;21026;58027;59776 InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/p-2/t3-/m0/s1 C00118;C00661 g3p GAP cpd00103 MNXM91 prpp PRPP C5H9O14P3 387 ModelSEED -4 1 0 null 0 -814.62 1.32186 21:6.61;7:12.74;20:1.39;12:1.91;17:2.49;18:7.28 7:-3.74;10:-3.51;2:-4.13 null null null O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@@H]([C@@H]1O)OP(=O)(OP(=O)(O)[O-])[O-] PQGCEDQWHSBAJP-TXICZTDVSA-I HMDB00280;HMDB62643 73566 17111;12159;12160;20625;2121;45139;58017 InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/p-5/t2-,3-,4-,5-/m1/s1 C00119 prpp PRPP cpd00104 MNXM304 btn Biotin C10H15N2O3S 243 ModelSEED -1 1 0 null 0 -109.02 2.20701 4:13.55;15:4.4 4:-0.25 null null null [O-]C(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2 YBJHBAHKTGYVGT-ZKWXMUAHSA-M HMDB00030 199207;199238;29582 15956;13905;22882;22884;3108;41236;57586 InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7-,9-/m0/s1 C00120 btn BIOTIN cpd00105 MNXM242 rib-D D-Ribose C5H10O5 150 ModelSEED 0 1 0 null 0 -181.62 1.34975 8:15.03;6:13.24;10:11.62;9:14.38 9:-3.73;6:-3.51;10:-4.26;3:-4.09;8:-2.9 null null null OC[C@H]1O[CH]([C@@H]([C@@H]1O)O)O HMFHBZSHGGEWLO-SOOFDHNKSA-N HMDB00283 16988;13011;21078;47006;47013;4233;46999 InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1 C00121;C21057 rib__D D-Ribofuranose;D-Ribopyranose cpd00106 MNXM93 fum Fumarate C4H2O4 114 ModelSEED -2 1 0 null 0 -143.7 0.716896 3:3.55;7:4.41 null null null [O-]C(=O)/C=C/C(=O)[O-] VZCYOOQTPOCHFL-OWOJBTEDSA-L HMDB00134 113588;29586 18012;24124;42743;5190;22958;29806;14284;24122;42511;36180;22956;22957;37154;37155 InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+ C00122 fum FUM cpd00107 MNXM140 leu-L L-Leucine C6H13NO2 131 ModelSEED 0 1 0 null 0 -84.87 0.446773 6:2.79 4:9.52 null null null [NH3+][C@H](C(=O)[O-])CC(C)C ROHFNLRQFUQHCH-YFKPBYRVSA-N HMDB00687;HMDB62203 113580;29588;351964 15603;10866;13131;21348;43646;43695;43733;43814;6260;25017;32619;32620;32627;32628;57427 InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 C00123;C16439 leu__L LEU cpd00108 MNXM390 gal Galactose C6H12O6 180 ModelSEED 0 1 0 null 0 -218.28 1.54422 8:15.28;12:13.87;10:14.69;6:13.03;11:11.61 12:-3.73;10:-3.51;11:-4.26;3:-4.09;6:-3.49;8:-2.9 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@H]1O)O)O WQZGKKKJIJFFOK-PHYPRBDBSA-N HMDB00143;HMDB05762 12936;28061;10231;22373;42741;4139 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1 C00124;C00984 gal ALPHA-D-GALACTOSE;D-galactopyranose cpd00109 MNXM5749 ficytc Cytochrome c oxidized C42H54FeN8O6S2 884 ModelSEED 3 1 0 null 0 10000000 10000000 48:3.19;54:15.48;56:14.88;45:3.79 3:-1.53;56:-0.62;54:-0.62;53:7.65;5:-5.99;51:7.05 null null null *NC(=O)[C@@H](NC(=O)*)CS[CH](C1=C(C)C2=NC1=Cc1c(C)c(c3n1[Fe]n1c(=C2)c([CH](SC[C@@H](C(=O)N*)NC(=O)*)C)c(c1=CC1=NC(=C3)C(=C1C)CCC(=O)[O-])C)CCC(=O)[O-])C 15719;14235;5021;15991;14240;14245;5026;16951;14239;5028 C00125;C00923;C01070 ficytC;ficytc;ficytcc;ficytcc553 Oxidized-cytochromes-c553 cpd00110 MNXM746 focytc Cytochrome c reduced C42H54FeN8O6S2 884 ModelSEED 2 1 0 null 0 10000000 10000000 48:3.19;54:15.48;56:14.88;45:3.79 3:-1.53;56:-0.62;54:-0.62;53:7.65;5:-5.99;51:7.05 null null null *NC(=O)[C@@H](NC(=O)*)CS[CH](C1=C(C)C2=NC1=Cc1c(C)c(c3n1[Fe]n1c(=C2)c([CH](SC[C@@H](C(=O)N*)NC(=O)*)C)c(c1=CC1=NC(=C3)C(=C1C)CCC(=O)[O-])C)CCC(=O)[O-])C 15856;14252;5040;16928;14253;14256;5038;8789 C00126;C01071 focytC;focytcc;focytcc553 Cytochromes-C-Reduced;Reduced-cytochromes-c553 cpd00111 MNXM151 gthox Oxidized glutathione C20H30N6O12S2 610 ModelSEED -2 1 0 null 0 -434.73 3.05915 30:3.39;1:1.42;13:2.82;26:15.14;10:14.6;39:1.99 26:-4.44;10:-4.44;16:9.61;38:9.01 null null null O=C(N[C@H](C(=O)NCC(=O)[O-])CSSC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])CC[C@@H](C(=O)[O-])[NH3+] YPZRWBKMTBYPTK-BJDJZHNGSA-L HMDB03337 111745;1655882;3341331 17858;14328;14720;24336;42832;7840;58297 InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1 C00127 gthox OXIDIZED-GLUTATHIONE cpd00112 MNXM141 CMP-N-acetylneuraminate CMP-N-acetylneuraminate C20H29N4O16P 612 ModelSEED -2 1 0 null 0 -610.28 3.05995 38:12.77;14:1.39;9:3.24;37:14.5;22:14.05;24:13.36 27:2.65;12:-3.02;24:-3.6;22:-3.51;38:-3.49;37:-3.36 null null null OC[C@H]([C@H]([C@@H]1O[C@](C[C@@H]([C@H]1NC(=O)C)O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)[O-])C(=O)[O-])O)O TXCIAUNLDRJGJZ-BILDWYJOSA-L HMDB01176;HMDB01040;HMDB62695 4085418;4085435;727815 16556;13276;13279;20875;3278;44441;59434;57812 InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/p-2/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1 C00128 cmpacna CMP-N-ACETYL-NEURAMINATE cpd00113 MNXM83 ipdp Isopentenyldiphosphate C5H10O7P2 244 ModelSEED -2 1 0 null 0 -439.84 0.57919 9:7.12;4:2.52;8:1.73 null null null [O-]P(=O)(OP(=O)(O)[O-])OCCC(=C)C NUHSROFQTUXZQQ-UHFFFAOYSA-K HMDB01347;HMDB04196 191362;2162256 128769;16584;14473;24907;6037 InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)/p-3 C00129 ipdp DELTA3-ISOPENTENYL-PP cpd00114 MNXM125 imp IMP C10H11N4O8P 347 ModelSEED -2 1 0 null 0 -313.58 2.74351 22:6.77;15:8.94;21:1.76;14:12.87;18:14.27 15:-5.14;18:-3.51;14:-3.66;9:3.03;7:-4.54;6:-2.99 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2=O)COP(=O)([O-])[O-] GRSZFWQUAKGDAV-KQYNXXCUSA-L HMDB00175 2509792;29602 17202;12057;12063;13372;13373;14457;19271;43418;43475;43524;43528;43563;43611;47501;5849;58053 InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1 C00130 imp IMP cpd00115 MNXM286 datp dATP C10H13N5O12P3 488 ModelSEED -3 1 0 null 0 -634.01 2.99123 21:2.96;25:0.84;17:14.21;28:1.83;29:7.72 17:-3.15;14:3.99;6:-9.15;9:-3.45 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])n1cnc2c1ncnc2N SUYVUBYJARFZHO-RRKCRQDMSA-J HMDB01532 110644 16284;10491;14069;19238;42290;495505;61404 InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/p-4/t5-,6+,7+/m0/s1 C00131 datp DATP cpd00116 MNXM157 meoh Methanol CH4O 32 ModelSEED 0 1 0 null 0 -41.9 0.5 2:15.78 2:-2.46 null null null CO OKKJLVBELUTLKV-UHFFFAOYSA-N HMDB01875 5359061;5693711 17790;14588;25227;44080;44553;6816;52090 InChI=1S/CH4O/c1-2/h2H,1H3 C00132 meoh ALCOHOL-GROUP;METOH cpd00117 MNXM156 ala-D D-Alanine C3H7NO2 89 ModelSEED 0 1 0 null 0 -87.92 0.293304 1:2.47 6:9.48 null null null [O-]C(=O)[C@H]([NH3+])C QNAYBMKLOCPYGJ-UWTATZPHSA-N HMDB01310 15570;10840;12899;20893;4087;41756;41798;41848;41877;32435;32436;57416 InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 C00133 ala__D D-ALANINE cpd00118 MNXM118 ptrc Putrescine C4H14N2 90 ModelSEED 2 1 0 null 0 -6.02 0.526313 6:9.9;5:10.51 null null null [NH3+]CCCC[NH3+] KIDHWZJUCRJVML-UHFFFAOYSA-P HMDB01414;HMDB60243 141350;29610 17148;14972;26405;45092;8650;326268 InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2/p+2 C00134 ptrc PUTRESCINE cpd00119 MNXM134 his-L L-Histidine C6H9N3O2 155 ModelSEED 0 1 0 null 0 -45.63 1.132 10:1.85;6:13.1 4:6.14;9:9.25 null null null [O-]C(=O)[C@@H]([NH3+])Cc1cnc[nH]1 HNDVDQJCIGZPNO-YFKPBYRVSA-N HMDB00177;HMDB03412 29612;379695 15971;13117;21324;43048;43114;43190;43239;6240;27570;24598;43118;5733;32510;32511;32512;32513;32529;32530;32531;32532;57595 InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 C00135;C00768 his__L HIS cpd00120 MNXM233 btcoa Butyryl-CoA C25H38N7O17P3S 834 ModelSEED -4 1 0 null 0 -782.59 3.56481 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O CRFNGMNYKDXRTN-CITAKDKDSA-J HMDB01088 77318 15517;13926;22953;22973;3235;57371 InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,18-,19-,20+,24-/m1/s1 C00136 btcoa BUTYRYL-COA cpd00121 MNXM127 inost L-Inositol C6H12O6 180 ModelSEED 0 1 0 null 0 -219.96 1.50038 6:15.77;4:12.63;12:14.56;11:13.85;8:15.18;10:13.22 8:-3.49;6:-3.49;11:-3.49;4:-3.49;10:-3.49;12:-3.49 null null null O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O CDAISMWEOUEBRE-GPIVLXJGSA-N HMDB00211;HMDB02256;HMDB34220 426910;429130 17268;10601;12826;12831;25451;43559;24848;27372;19183;4200;52772 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- C00137;C19891 inost CPD-8052;MYO-INOSITOL cpd00122 MNXM143 acgam N-Acetyl-D-glucosamine C8H15NO6 221 ModelSEED 0 1 0 null 0 -212.63 1.63473 4:15.78;6:14.38;11:13.26;15:14.97;8:11.94 4:-4.16;11:-3.49;15:-2.9;6:-3.38;8:-4.13;7:-4.06 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C OVRNDRQMDRJTHS-RTRLPJTCSA-N HMDB00215;HMDB00533;HMDB14288;HMDB62641 1678743;2162231 17411;12455;12563;21517;58134;7123;506227 InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1 C00140 acgam N-acetyl-D-glucosamine cpd00123 MNXM238 3mob 3-Methyl-2-oxobutanoate C5H7O3 115 ModelSEED -1 1 0 null 0 -111.26 0.38619 7:3.37 4:-9.72 null null null CC(C(=O)C(=O)[O-])C QHKABHOOEWYVLI-UHFFFAOYSA-M HMDB00019;HMDB04260 11851;132177;16530;1584;20115;43714 InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)/p-1 C00141 3mob 2-KETO-ISOVALERATE cpd00124 MNXM35963 3'-Phosphomononucleotide 3'-Phosphomononucleotide C5H9O7PR 213 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd00125 MNXM722725 mlthf 5-10-Methylenetetrahydrofolate C20H21N7O6 455 ModelSEED -2 1 0 null 0 -93.65 3.08833 29:2.51;12:10.81;32:3.67;23:15.84 9:-4.24;23:-3.59;11:4.59;18:-6;1:-0.03;12:-3.18 null null null [O-]C(=O)CC[CH](C(=O)[O-])NC(=O)c1ccc(cc1)N1C[C@@H]2N(C1)c1c(NC2)nc([nH]c1=O)N QYNUQALWYRSVHF-PZORYLMUSA-M InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/p-1/t12-,13?/m1/s1 cpd00126 MNXM113 gmp GMP C10H12N5O8P 362 ModelSEED -2 1 0 null 0 -308.3 2.74042 23:6.77;12:10.16;17:12.87;19:14.27;22:1.75 7:2.9;14:-8.29;19:-3.51;17:-3.66;12:-4.25;4:-1.18 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc(N)[nH]c2=O)COP(=O)([O-])[O-] RQFCJASXJCIDSX-UUOKFMHZSA-L HMDB01397 17345;13341;14381;24449;24450;29058;40119;42615;42647;42831;42887;42892;42979;47450;5228;58115 InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/p-2/t3-,5-,6-,9-/m1/s1 C00144 gmp GMP cpd00127 MNXM320 PHENOL Phenol C6H6O 94 ModelSEED 0 1 0 null 0 -9.9 0.786095 4:10.02 4:-5.48 null null null Oc1ccccc1 ISWSIDIOOBJBQZ-UHFFFAOYSA-N HMDB00228 158858;29630 15882;14777;25966;43543;8071;50526 InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H C00146;C15584 phenol PHENOL cpd00128 MNXM168 ade Adenine C5H5N5 135 ModelSEED 0 1 0 null 0 78.85 2.7289 9:9.9 5:4.25;7:-2.96;3:-8.66 null null null Nc1ncnc2c1[nH]cn2 GFFGJBXGBJISGV-UHFFFAOYSA-N HMDB00034 83951 16708;13733;22236;2470;40579 InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) C00147 ade ADENINE;ADENINE-RING cpd00129 MNXM114 pro-L L-Proline C5H9NO2 114 ModelSEED 0 1 0 null 0 -62.54 0.943971 5:1.94 4:11.33 null null null [O-]C(=O)[C@@H]1CCC[NH2+]1 ONIBWKKTOPOVIA-BYPYZUCNSA-N HMDB00162 113538;352033;379717 17203;13154;184637;21373;42067;45040;45100;45159;6286;26271;32862;32864;32871;32872;60039;58054 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 C00148;C16435 pro__L PRO cpd00130 MNXM98 mal-L L-Malate C4H4O5 132 ModelSEED -2 1 0 null 0 -201 0.310287 6:3.2;8:5.13;4:14.27 4:-3.77 null null null [O-]C(=O)C[C@@H](C(=O)[O-])O BJEPYKJPYRNKOW-REOHCLBHSA-L HMDB00156 113544;198498 15589;11066;13140;18784;30797;18785;423 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1 C00149 mal__L MAL cpd00131 MNXM531993 Molybdenum Molybdenum Mo 96 ModelSEED 0 1 0 null 0 0 0.5 null null null [Mo] ZOKXTWBITQBERF-AKLPVKDBSA-N HMDB01302 135936;28685;25369;49750;6968;52633 InChI=1S/Mo/i1+3 C00150 MO+2 cpd00132 MNXM147 asn-L L-Asparagine C4H8N2O3 132 ModelSEED 0 1 0 null 0 -123.31 0.587299 8:15.88;6:2 8:-1.02;4:8.43 null null null NC(=O)C[C@@H](C(=O)[O-])[NH3+] DCXYFEDJOCDNAF-REOHCLBHSA-N HMDB00168 29642;379703 17196;13083;21242;40902;6191;22653;32650;32651;32660;32661;58048 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 C00152;C16438 asn__L ASN cpd00133 MNXM216 ncam Nicotinamide C6H6N2O 122 ModelSEED 0 1 0 null 0 5.55 1.50579 7:13.39 6:3.63;7:-0.98 null null null NC(=O)c1cccnc1 DFPAKSUCGFBDDF-UHFFFAOYSA-N HMDB01406 197277;8870343 17154;14645;25521;44258;7556 InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) C00153 ncam NIACINAMIDE cpd00134 MNXM88 pmtcoa Palmitoyl-CoA C37H62N7O17P3S 1002 ModelSEED -4 1 0 null 0 -763.15 3.91127 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O MNBKLUUYKPBKDU-BBECNAHFSA-J HMDB01338;HMDB59623 5358339 15525;14397;14732;24543;7898;57379 InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/t26-,30-,31-,32+,36-/m1/s1 C00154 pmtcoa PALMITYL-COA cpd00135 MNXM123 hcys-L Homocysteine C4H9NO2S 135 ModelSEED 0 1 0 null 0 -81.774 0.713777 6:2.46;8:10.28 8:-9.56;4:9.41 null null null [O-]C(=O)[C@@H]([NH3+])CCS FFFHZYDWPBMWHY-UHFFFAOYSA-N HMDB00742;HMDB00165 174369 17230;14408;5751;17588;13122;21329;43117;6245;58065;58199;63072;66952 InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7) C00155;C05330 hcys__L HOMO-CYS cpd00136 MNXM164 4hbz 4-Hydroxybenzoate C7H5O3 137 ModelSEED -1 1 0 null 0 -92.53 0.894593 5:4.38;10:9.67 10:-6.06 null null null [O-]C(=O)c1ccc(cc1)O FJKROLUGYXJWQN-UHFFFAOYSA-M HMDB00500 2162213 17879;12003;20397;30763;1858;20398;44949 InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/p-1 C00156 4hbz 4-hydroxybenzoate cpd00137 MNXM131 cit Citrate C6H5O7 189 ModelSEED -3 1 0 null 0 -280.44 0.496391 12:5.39;10:4.67;8:3.05;5:13.91 5:-3.99 null null null [O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O KRKNYBCHXYNGOX-UHFFFAOYSA-K HMDB00094 29654;433138;76190 132362;133748;16947;13999;23321;42563;30769;23322;3727;41523;35802;35804;35806;35808;35809;35810;76049 InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3 C00158 cit CIT cpd00138 MNXM182 man D-Mannose C6H12O6 180 ModelSEED 0 1 0 null 0 -218.28 1.54422 8:15.28;12:13.87;10:14.69;6:13.03;11:11.61 12:-3.73;10:-3.51;11:-4.26;3:-4.09;6:-3.49;8:-2.9 null null null OC[C@H]1O[CH](O)[C@H]([C@H]([C@@H]1O)O)O WQZGKKKJIJFFOK-QTVWNMPRSA-N HMDB00169 429579;6799594;964752 16024;12999;21057;37684;14575;33930;4208 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 C00159 man D-mannopyranose cpd00139 MNXM222 glyclt Glycolate C2H3O3 75 ModelSEED -1 1 0 null 0 -122.98 0.189488 3:3.53;5:14.72 5:-3.51 null null null [O-]C(=O)CO AEMRFAOFKBGASW-UHFFFAOYSA-M HMDB00115;HMDB03035 389822 17497;24390;42865;5475;29805;14348;24388 InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/p-1 C00160 glyclt GLYCOLLATE cpd00141 MNXM356 ppa Propionate C3H5O2 73 ModelSEED -1 1 0 null 0 -85.13 0.178636 3:4.75 null null null [O-]C(=O)CC XBDQKXXYIPTUBI-UHFFFAOYSA-M HMDB00237 17272;14903;26290;30768;26304;45227;8476 InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1 C00163 PROPIONATE cpd00142 MNXM154 acac Acetoacetate C4H5O3 101 ModelSEED -1 1 0 null 0 -113.53 0.253596 6:4.02;3:19.13 4:-7.47 null null null [O-]C(=O)CC(=O)C WDJHALXBUFZDSR-UHFFFAOYSA-M HMDB00060 29666;73909 131367;13705;15344;22172;2391;40507 InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/p-1 C00164 acac 3-KETOBUTYRATE cpd00143 MNXM162242 phpyr Phenylpyruvate C9H7O3 163 ModelSEED -1 1 0 null 0 -75.82 0.82945 11:3.33;2:16.1 9:-9.76 null null null O=C(C(=O)[O-])Cc1ccccc1 BTNMPGBKDVTSJY-UHFFFAOYSA-M HMDB00205;HMDB01237;HMDB31629 18005;12821;14784;26007 InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/p-1 C00166 phpyr PHENYL-PYRUVATE cpd00144 MNXM87 udpglcur UDPglucuronate C15H19N2O18P2 577 ModelSEED -3 1 0 null 0 -805.77 3.08989 9:13.2;20:2.42;36:3.36;10:9.4;31:12.57;24:1.67 31:-3.74;9:-3.6;35:-3.54;10:-5.7;34:-3.52 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]2O)O)O)[O-])[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O HDYANYHVCAPMJV-LXQIFKJMSA-K HMDB00935;HMDB01384 158601;174384;1889970 17200;13489;13506;22104;46309;9846;58052 InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-3/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1 C00167 udpglcur UDP-GLUCURONATE cpd00145 MNXM392 hpyr Hydroxypyruvate C3H3O4 103 ModelSEED -1 1 0 null 0 -148.92 0.319053 7:14.15;5:2.57 7:-3.27 null null null [O-]C(=O)C(=O)CO HHDDCCUIIUWNGJ-UHFFFAOYSA-M HMDB01352 17180;11837;14425;20082;30841;20083;39999;5813 InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)/p-1 C00168 hpyr OH-PYR cpd00146 MNXM138 cbp Carbamoylphosphate CH2NO5P 140 ModelSEED -2 1 0 null 0 -310.26 0.536457 7:15.18;4:6.41;3:0.58 7:-4.04 null null null NC(=O)OP(=O)([O-])[O-] FFQKYPRQEYGKAF-UHFFFAOYSA-L HMDB01096 111647;29676 17672;13942;23005;3389;41567;58228 InChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)/p-2 C00169 cbp CARBAMOYL-P cpd00147 MNXM150 5mta 5-Methylthioadenosine C11H15N5O3S 297 ModelSEED 0 1 0 null 0 1.27 3.12015 14:12.88;18:14.29 6:-9.66;9:-3.39;14:-3.66;18:-3.49;15:3.92;7:-4.72 null null null CSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N WUUGFSXJNOTRMR-IOSLPCCCSA-N HMDB01173 353106;5279412 17509;12055;12064;12771;14605;18175;1966;1986;20491;20494;44181 InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 C00170 5mta 5-METHYLTHIOADENOSINE cpd00148 MNXM80910 5'-Phosphomononucleotide 5'-Phosphomononucleotide C5H9O7PR 213 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-] 17188;14676;25607;7439;7653;7654;37015;58043;85513 C00171;C02520 5-Phosphomononucleotides;Nucleoside-Monophosphates cpd00149 MNXM90960 cobalt2 Cobalt Co 59 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [Co+2] XLJKHNWPARRRJB-UHFFFAOYSA-N HMDB00608 48828;23337;48827 InChI=1S/Co/q+2 C00175 cobalt2 CO+2 cpd00150 MNXM254 cyan Hydrogen cyanide CHN 27 ModelSEED 0 1 0 null 0 10000000 10000000 2:9.5 null null null C#N LELOWRISYMNNSU-UHFFFAOYSA-N HMDB60292 17514;14038;3969;41780;18407;13362;5786;36856 InChI=1S/CHN/c1-2/h1H C00177;C01326 cyan CPD-13584;HCN cpd00151 MNXM386 thym Thymine C5H6N2O2 126 ModelSEED 0 1 0 null 0 -61.48 1.49798 3:9.44;8:13.72 3:-5.62;8:-0.36 null null null Cc1c[nH]c(=O)[nH]c1=O RWQNBRDOKXIBIV-UHFFFAOYSA-N HMDB00262 83960 17821;15247;27004;46017;9580 InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) C00178 thym THYMINE cpd00152 MNXM328 agm Agmatine C5H16N4 132 ModelSEED 2 1 0 null 0 5.87 1.56866 9:9.78;2:-0.61;7:12.61 null null null [NH3+]CCCCNC(=[NH2+])N QYPPJABKJHAVHS-UHFFFAOYSA-P HMDB01432;HMDB60259 351164 17431;13747;18576;2514;40556;58145 InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)/p+2 C00179 agm AGMATHINE cpd00153 MNXM217 bz Benzoate C7H5O2 121 ModelSEED -1 1 0 null 0 -53.05 0.81975 7:4.08 null null null [O-]C(=O)c1ccccc1 WPYMKLBDIGXBTP-UHFFFAOYSA-M HMDB01870 159446 16150;13879;22717;30746;22722;3029;41051 InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1 C00180;C00539 bz BENZOATE cpd00154 MNXM348 xyl-D Xylose C5H10O5 150 ModelSEED 0 1 0 null 0 -180.06 1.36935 8:14.07;10:11.62;4:15.14;6:13.13 6:-3.73;4:-3.51;10:-4.26;8:-3.37;9:-3.9 null null null O[C@@H]1CO[CH]([C@@H]([C@H]1O)O)O SRBFZHDQGSBBOR-IOVATXLUSA-N HMDB00098;HMDB03763 2090063 53455;65327 InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1 C00181 xyl__D D-Xylopyranose cpd00155 MNXM55375 glycogen Glycogen C30H52O26 828 ModelSEED 0 1 0 null 0 -852.2 6.03434 56:11.52;55:13.65;19:12.24;14:13.25;42:12.92;30:12.61 42:-3.74;30:-3.74;19:-3.74;55:-3.73;36:-3.52;9:-3.52 null null null OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O HMDB00757 24384;28087;24379;5466 C00182 glycogen Glycogens cpd00156 MNXM199 val-L L-Valine C5H11NO2 117 ModelSEED 0 1 0 null 0 -86.49 0.43806 7:2.72 4:9.6 null null null [NH3+][C@H](C(=O)[O-])C(C)C KZSNJWFQEVHDMF-BYPYZUCNSA-N HMDB00883;HMDB34366 113540;29702 16414;13186;21417;46282;46376;46418;46484;6321;27266;32851;32852;32859;32860;57762;87977 InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 C00183;C16436 val__L VAL cpd00157 MNXM460 dha Glycerone C3H6O3 90 ModelSEED 0 1 0 null 0 -108.16 0.356005 6:14.4;5:13.7 6:-3.23;5:-3.23;4:-8.41 null null null OCC(=O)CO RXKJFZQQPQGTFL-UHFFFAOYSA-N HMDB01882 16016;14340;24354;39809;5453 InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2 C00184 dha DIHYDROXYACETONE cpd00158 MNXM776 cellb D-Cellobiose C12H22O11 342 ModelSEED 0 1 0 null 0 -376.76 3.02215 9:13.16;21:14.62;18:12.58;22:13.64;14:14.23;15:11.58 14:-3.73;21:-3.51;22:-3.49;11:-2.9;23:-2.9;9:-3.52 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O GUBGYTABKSRVRQ-CUHNMECISA-N 17057;13952;23061;28108;3522 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1 CPD-15975 cpd00159 MNXM179 lac-L L-Lactate C3H5O3 89 ModelSEED -1 1 0 null 0 -123.17 0.251966 5:3.78;4:14.53 4:-3.57 null null null [O-]C(=O)[C@@H](O)C JVTAAEKCZFNVCJ-REOHCLBHSA-M HMDB00190;HMDB03328;HMDB62492 29708;373863;6807616 16651;11065;12411;18783;422 InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1 C00186 lac__L L-LACTATE cpd00160 MNXM103 Cholesterol Cholesterol C27H46O 386 ModelSEED 0 1 0 null 0 15.57 6.9016 25:18.2 25:-1.4 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)C HVYWMOMLDIMFJA-DPAQBDIFSA-N HMDB00067;HMDB00507;HMDB62453 163586;171095;171149;174672;176478;193156;193384;193840;216762;8848047 16113;13982;23204;3659;41564 InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C00187 chsterol CHOLESTEROL cpd00161 MNXM142 thr-L L-Threonine C4H9NO3 119 ModelSEED 0 1 0 null 0 -124.34 0.414886 8:15.05;1:2.21 7:9;8:-2.87 null null null [O-]C(=O)[C@@H]([NH3+])[C@H](O)C AYFVYJQAPQTCCC-GBXIJSLDSA-N HMDB00167 351990;352000;379706 16857;13175;21403;42083;45843;45983;6308;26986;32820;32822;32832;32833;57926 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 C00188 thr__L THR cpd00162 MNXM218 etha Aminoethanol C2H8NO 62 ModelSEED 1 1 0 null 0 -44.51 0.291766 4:15.7 3:9.55;4:-2.49 null null null OCC[NH3+] HZAXFHJVJLSVMW-UHFFFAOYSA-O HMDB00149;HMDB62693 16000;14223;23979;272066;42323;4880;57603 InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2/p+1 C00189 etha ETHANOL-AMINE cpd00163 MNXM284 UDP-xylose UDP-xylose C14H20N2O16P2 534 ModelSEED -2 1 0 null 0 -724.33 2.96697 20:2.48;30:12.53;14:13.73;10:9.4;9:13.1;24:1.68 30:-3.74;9:-3.6;33:-3.51;14:-3.51;10:-5.7;34:-3.37 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[O-])[O-])O[CH]([C@@H]1O)n1ccc(=O)[nH]c1=O DQQDLYVHOTZLOR-OCIMBMBZSA-L HMDB01018 742353;742361 16082;13490;22105;46260;9813;57632;59456 InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1 C00190 udpxyl UDP-D-XYLOSE cpd00164 MNXM241 glcur Glucuronate C6H9O7 193 ModelSEED -1 1 0 null 0 -261.5 1.49878 8:3.21;6:13.07;12:11.62;11:15.09;13:13.97 13:-3.73;12:-4.27;6:-3.54;3:-4.37;11:-3.52 null null null O[CH]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O AEMOLEFTQBMNLQ-AQKNRBDQSA-M 15748;12975;21013;24297;24298;4178;47952;58720 InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4-,6?/m0/s1 C00191 glcur D-Glucopyranuronate cpd00165 MNXM433 Hydroxylamine Hydroxylamine H3NO 33 ModelSEED 0 1 0 null 0 -38.8954 0.79702 2:17.65 2:-8.7;1:3.94 null null null NO AVXURJPOCDRRFD-UHFFFAOYSA-N HMDB03338;HMDB60880;HMDB32439 15429;10793;14421;24708;43221;5806;29772;29773 InChI=1S/H3NO/c1-2/h2H,1H2 C00192 ham HYDROXYLAMINE cpd00166 MNXM90703 adocbl Calomide C72H100CoN18O17P 1579.5818 ModelSEED 0 1 0 null 0 10000000 10000000 89:1.81 6:6.05;104:-3.53;2:4.24;5:9.47;4:5.09;107:3.66 null null null [H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456(C[C@H]7O[C@H]([C@H](O)[C@@H]7O)n7cnc8c(N)ncnc78)N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O ZIHHMGTYZOSFRC-OUCXYWSSSA-L HMDB02086 3159297 18408 InChI=1S/C62H90N13O14P.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1 C00194 adocbl ADENOSYLCOBALAMIN cpd00167 MNXM96425 cera-D Ceramide C19H36NO3R 327 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO)O 1605673;194377;428256;428270;429807 17761;12487;13954;23074;7242;52639;12586;52573 C00195 crm_cho Ceramides cpd00168 MNXM455 23dhb 2,3-Dihydroxybenzoate C7H5O4 153 ModelSEED -1 1 0 null 0 -132.01 1.0939 7:2.56;11:9.81;6:13.18 11:-6.34;6:-6.61 null null null [O-]C(=O)c1cccc(c1O)O GLDQAMYCGOIJDV-UHFFFAOYSA-M HMDB00397 18026;19320;41901;885;36654;11427;19319 InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)/p-1 C00196 23dhb 2-3-DIHYDROXYBENZOATE cpd00169 MNXM126 3pg 3-Phosphoglycerate C3H4O7P 184 ModelSEED -3 1 0 null 0 -371.9 0.290854 10:3.5;9:13.65;3:1.77;4:6.91 9:-3.96 null null null [O-]C(=O)[C@@H](COP(=O)([O-])[O-])O OSJPPGNTCRNQQC-UWTATZPHSA-K HMDB60180 29728;6799493 17794;11879;11880;12987;1657;21029;58272 InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1 C00197 3pg G3P cpd00170 MNXM339 g15lac Gluconolactone C6H10O6 178 ModelSEED 0 1 0 null 0 -216.02 1.27577 8:15.16;12:12.02;10:14.55;6:13.38 10:-3.54;12:-4.08;6:-3.5;8:-2.91;11:-7.45 null null null OC[C@H]1OC(=O)[C@@H]([C@H]([C@@H]1O)O)O PHOQVHQSTUBQQK-SQOUGZDYSA-N HMDB00150 16217;12957;20988;4159;43753 InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 C00198 g15lac GLC-D-LACTONE cpd00171 MNXM145 ru5p-D D-Ribulose5-phosphate C5H9O8P 229 ModelSEED -2 1 0 null 0 -393.5 0.57012 13:6.77;6:14.89;4:18.61;10:14.31;1:11.4;12:1.78 8:-8.53;6:-3.4;10:-3.23;4:-3.81 null null null OCC(=O)[C@@H]([C@@H](COP(=O)([O-])[O-])O)O FNZLKVNUWIIPSJ-UHNVWZDZSA-L HMDB00618;HMDB02033;HMDB02694 29732 17363;13018;21088;40192;4243;37455;13040;26572;58121 InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5+/m1/s1 C00199 ru5p__D RIBULOSE-5P cpd00172 MNXM38233 Phenazine methosulfate Phenazine methosulfate C14H14N2O4S 306 ModelSEED 0 1 0 null 0 -81.06 2.93498 5:3.55 null null null C[n+]1c2ccccc2nc2c1cccc2.COS(=O)(=O)[O-] RXGJTUSBYWCRBK-UHFFFAOYSA-M 8055 InChI=1S/C13H11N2.CH4O4S/c1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15;1-5-6(2,3)4/h2-9H,1H3;1H3,(H,2,3,4)/q+1;/p-1 C00200 PMS cpd00173 MNXM96380 NTP NTP C5H9O13P3R 371 ModelSEED -3 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-] HMDB60500 30595;8870907 17326;13411;14677;17035;25610;7442;7655;58104;61557 C00201 Nucleoside-Triphosphates cpd00174 MNXM4574 Isoflurophate Isoflurophate C6H14FO3P 184 ModelSEED 0 1 0 null 0 10000000 10000000 4:-9.65 null null null CC(OP(=O)(OC(C)C)F)C MUCZHBLJLSDCSD-UHFFFAOYSA-N HMDB14815 17941;14166;4598 InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3 C00202 DIISOPROPYL-FLUOROPHOSPHATE cpd00175 MNXM162233 uacgala UDP-N-acetyl-D-galactosamine C17H25N3O17P2 605 ModelSEED -2 1 0 null 0 -756.9 3.23624 20:2.48;10:9.4;33:14.14;36:13.38;9:12.8;24:1.69 9:-3.6;14:-3.51;10:-5.7;30:-4.19;36:-3.49;33:-3.38 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[CH]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H]([C@H]1O)O)NC(=O)C LFTYTUAZOPRMMI-LDDHHVEYSA-L 735700 16650;13455;13470;22112;9820;57847 InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10-,11+,12-,13-,14-,15-,16?/m1/s1 C00203 uacgala;udpacgal UDP-N-ACETYL-GALACTOSAMINE cpd00176 MNXM440 2ddglcn 2-keto-3-deoxygluconate C6H9O6 177 ModelSEED -1 1 0 null 0 -220.14 0.587848 6:14.3;11:2.91;1:16;7:13.48;5:14.94 5:-3.34;7:-3.15;10:-9.71;1:-2.9 null null null [O-]C(=O)C(=O)C[C@@H]([C@@H](CO)O)O WPAMZTWLKIDIOP-WVZVXSGGSA-M 17032;1059;11550;19530;57990 InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/p-1/t3-,5+/m0/s1 C00204 2ddglcn 2-DEHYDRO-3-DEOXY-D-GLUCONATE cpd00177 MNXM374 dadp dADP C10H13N5O9P2 409 ModelSEED -2 1 0 null 0 -426.01 2.98376 17:14.21;25:7.12;24:1.72;21:2.5 17:-3.15;6:-9.15;14:3.96;9:-3.45 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O)[O-])[O-])n1cnc2c1ncnc2N DAEAPNUQQAICNR-RRKCRQDMSA-K HMDB01508 500087 16174;10489;14067;19235;41890;57667 InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/p-3/t5-,6+,7+/m0/s1 C00206 dadp DADP cpd00178 MNXM398 acetone Acetone C3H6O 58 ModelSEED 0 1 0 null 0 -38.52 0.5 2:19.51 4:-7.19 null null null CC(=O)C CSCPPACGZOOCGX-UHFFFAOYSA-N HMDB01659 15347;13708;22182;2398;40571;78217 InChI=1S/C3H6O/c1-3(2)4/h1-2H3 C00207 acetone ACETONE cpd00179 MNXM165 malt Maltose C12H22O11 342 ModelSEED 0 1 0 null 0 -376.76 3.02215 9:13.16;21:14.62;18:12.58;22:13.64;14:14.23;15:11.58 14:-3.73;21:-3.51;22:-3.49;11:-2.9;23:-2.9;9:-3.52 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O GUBGYTABKSRVRQ-PICCSMPSSA-N 188986;868706 17306;14568;25144;6668;18167;10300;12340;22463;43893 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1 C00208;C00897 malt ALPHA-MALTOSE;MALTOSE cpd00180 MNXM291 oxa Oxalate C2O4 88 ModelSEED -2 1 0 null 0 -161 0.5 3:1.36;5:4.11 null null null [O-]C(=O)C(=O)[O-] MUBZPKHOEPUJKR-UHFFFAOYSA-L HMDB02329 389819 132952;16995;25730;44583;7811;30623;14702;25729;44820;46904 InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-2 C00209 oxa OXALATE cpd00181 MNXM47451 Cobamide Cobamide C53H81CoN11O15P 1201 ModelSEED 2 1 0 null 0 10000000 10000000 65:15.21;75:14.8;61:13.61;78:1.82;81:11.63 2:4.05;5:9.54;4:5.13;61:-3.75;65:-0.42;75:-2.9 null null null OC[C@H]1O[C@@H]([C@@H]([C@@H]1OP(=O)(O[C@@H](CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[CH]2N(/C/1=C(/C)\C1=[NH+]/C(=C\C3=[NH+]/C(=C(\C4=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)/C)/[C@@]([C@@H]3CCC(=O)N)(C)CC(=O)N)/C([C@@H]1CCC(=O)N)(C)C)[Co+]*)C)[O-])O)* JGGVXHCRGKXCRB-NHIUFCJESA-M 3796 InChI=1S/C53H82N11O15P.Co/c1-24(78-80(75,76)79-44-32(23-65)77-48(74)43(44)73)22-60-40(72)16-17-50(6)30(18-37(57)69)47-53(9)52(8,21-39(59)71)29(12-15-36(56)68)42(64-53)26(3)46-51(7,20-38(58)70)27(10-13-34(54)66)31(61-46)19-33-49(4,5)28(11-14-35(55)67)41(62-33)25(2)45(50)63-47;/h19,24,27-30,32,43-44,47-48,65,73-74H,10-18,20-23H2,1-9H3,(H15,54,55,56,57,58,59,60,61,62,63,64,66,67,68,69,70,71,72,75,76);/q;+1/p-1/t24-,27-,28-,29-,30+,32-,43-,44-,47-,48+,50-,51+,52+,53+;/m1./s1 C00210 cpd00182 MNXM212 adn Adenosine C10H13N5O4 267 ModelSEED 0 1 0 null 0 -45.35 3.04224 18:14.16;19:14.95;14:12.87 9:-3.4;18:-3.51;7:-4.77;14:-3.66;15:3.92;19:-2.9 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N OIRDTQYFTABQOQ-KQYNXXCUSA-N HMDB00050;HMDB04401;HMDB04402;HMDB04421 83908;83909;8857850 16335;13734;22237;2472;40558;40825;40906;40911 InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 C00212 adn ADENOSINE cpd00183 MNXM300 sarcs Sarcosine C3H7NO2 89 ModelSEED 0 1 0 null 0 -79.18 0.917557 4:2.06 3:10.35 null null null [O-]C(=O)C[NH2+]C FSYKKLYZXJSNPZ-UHFFFAOYSA-N HMDB00271 5359017;6797917 15611;10876;12609;15065;21765;45381;45442;45531;45614;9029;46842;46915;57433 InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) C00213 sarcs SARCOSINE cpd00184 MNXM420 thymd Thymidine C10H14N2O5 242 ModelSEED 0 1 0 null 0 -145.84 1.77237 13:14.12;9:9.36;16:14.94 9:-5.74;2:-6.65;3:-3.67;13:-3.14;16:-2.9 null null null OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O IQFYYKKMVGJFEH-XLPZGREQSA-N HMDB00273 83928 17748;15244;19273;45782;45834;45917;45918;9579;53527 InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 C00214 thymd THYMIDINE cpd00185 MNXM544 arab-D D-Arabinose C5H10O5 150 ModelSEED 0 1 0 null 0 -180.06 1.36935 8:14.07;10:11.62;4:15.14;6:13.13 6:-3.73;4:-3.51;10:-4.26;8:-3.37;9:-3.9 null null null O[C@@H]1CO[CH]([C@H]([C@@H]1O)O)O SRBFZHDQGSBBOR-ZRMNMSDTSA-N 46994 InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m1/s1 C00216 arab__D D-arabinopyranose cpd00186 MNXM331 glu-D D-Glutamate C5H8NO4 146 ModelSEED -1 1 0 null 0 -164.13 0.376755 6:1.88;9:4.27 4:9.54 null null null [O-]C(=O)CC[C@H](C(=O)[O-])[NH3+] WHUUTDBJXJRKMK-GSVOUGTGSA-M HMDB03339 15966;21023;4183;29986;12979;21022;29989 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m1/s1 C00217 glu__D D-GLT cpd00187 MNXM255 mea Methanamine CH6N 32 ModelSEED 1 1 0 null 0 -9.55 0.5 2:10.08 null null null C[NH3+] BAVYZALUXZFZLV-UHFFFAOYSA-O HMDB00164;HMDB02983;HMDB60291 2161177 16830;14595;25402;44374;6864;59338;57913 InChI=1S/CH5N/c1-2/h2H2,1H3/p+1 C00218 mma METHYLAMINE cpd00188 MNXM135 Arachidonate Arachidonate C20H31O2 303 ModelSEED -1 1 0 null 0 31.85 2.13147 17:4.82 null null null CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] YZXBAPSDXZZRGB-DOFZRALJSA-M HMDB01043;HMDB60102 15843;22608;2799;40501;32395;13852;22607 InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-,16-15- C00219 ARACHIDONIC_ACID cpd00189 MNXM95292 Methylene blue Methylene blue Cl 35 ModelSEED -1 1 0 null 0 10000000 10000000 12:-0.21;5:2.44;18:-1.3 null null null CN(c1ccc2c(c1)sc1c(n2)ccc(=[N+](C)C)c1)C.Cl CXKWCBBOMKCUKX-UHFFFAOYSA-N InChI=1S/C16H18N3S.ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h5-10H,1-4H3;1H/q+1; cpd00190 MNXM105 glc-D-B beta-D-Glucose C6H12O6 180 ModelSEED 0 1 0 null 0 -218.28 1.54422 8:15.28;12:13.87;10:14.69;6:13.03;11:11.61 12:-3.73;10:-3.51;11:-4.26;3:-4.09;6:-3.49;8:-2.9 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O WQZGKKKJIJFFOK-VFUOTHLCSA-N HMDB00516;HMDB03340 15903;10397;12373;22795;41140 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 C00221 GLC cpd00191 MNXM244 msa 3-Oxopropanoate C3H3O3 87 ModelSEED -1 1 0 null 0 -111.88 0.216624 4:3.76;1:14.7 6:-7.17 null null null O=CCC(=O)[O-] OAKURXIZZOAYBC-UHFFFAOYSA-M HMDB11111;HMDB11666 909783 17960;1651;33190;11877;14564;20180 InChI=1S/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6)/p-1 C00222 msa MALONATE-S-ALD cpd00192 MNXM264 coucoa 4-Coumaroyl-CoA C30H38N7O18P3S 910 ModelSEED -4 1 0 null 0 -770.83 3.70053 59:9.43;26:2.01;22:1.46;30:2.62;21:6.72 9:-3.48;17:3.94;8:-9.18;59:-5.95 null null null O=C(NCCSC(=O)/C=C/c1ccc(cc1)O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O DMZOKBALNZWDKI-MATMFAIHSA-J HMDB60153 15499;11979;1813;20349;57355;85008;85531 InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/b8-5+/t19-,23-,24-,25+,29-/m1/s1 C00223 coucoa P-COUMAROYL-COA cpd00193 MNXM287 aps APS C10H12N5O10PS 425 ModelSEED -2 1 0 null 0 -367.85 3.11094 22:0.79;25:-2.05;14:12.87;18:14.27 18:-3.51;14:-3.66;9:-3.5;15:3.92;6:-9.18 null null null O[C@@H]1[C@@H](COP(=O)(OS(=O)(=O)[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N IRLPACMLTUPBCL-KQYNXXCUSA-L HMDB01003 174370 17709;12059;13741;13743;22247;2486;40562;58243 InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/p-2/t4-,6-,7-,10-/m1/s1 C00224 aps APS cpd00194 MNXM159207 Methyl viologen Methyl viologen C12H14N2 186 ModelSEED 2 1 0 null 0 106.88 2.88653 null null null C[n+]1ccc(cc1)c1cc[n+](cc1)C.Cl.Cl FIKAKWIAUPDISJ-UHFFFAOYSA-L HMDB33121 28786;25856;6861 InChI=1S/C12H14N2.2ClH/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;;/h3-10H,1-2H3;2*1H/q+2;;/p-2 C00225 cpd00195 MNXM832 1-Alcohol 1-Alcohol CH3OR 32 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CO 15734;13676;14887;26262;57489;8406 C00226 Primary-Alcohols cpd00196 MNXM280 actp Acetylphosphate C2H3O5P 139 ModelSEED -2 1 0 null 0 -301.65 0.262682 4:5.76;3:0.72 8:-7.39 null null null CC(=O)OP(=O)([O-])[O-] LIPOUNRJVLNBCD-UHFFFAOYSA-L HMDB01494 13711;15350;2407;46262;22191 InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)/p-2 C00227 actp ACETYL-P cpd00197 MNXM204 34dhbz Protocatechuate C7H5O4 153 ModelSEED -1 1 0 null 0 -132.01 1.0939 11:8.94;7:4.16;10:12.5 10:-6.34;11:-6.39 null null null [O-]C(=O)c1ccc(c(c1)O)O YQUVCSBJEUQKSH-UHFFFAOYSA-M HMDB01856 175977 36062;1380;16798;19879;20270;20272;41912;36241;11694;14955;19878 InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)/p-1 C00230 34dhbz 3-4-DIHYDROXYBENZOATE cpd00198 MNXM186 xu5p-D D-Xylulose5-phosphate C5H9O8P 229 ModelSEED -2 1 0 null 0 -393.5 0.57012 13:6.77;6:14.89;4:18.61;10:14.31;1:11.4;12:1.78 8:-8.53;6:-3.4;10:-3.23;4:-3.81 null null null OCC(=O)[C@H]([C@@H](COP(=O)([O-])[O-])O)O FNZLKVNUWIIPSJ-RFZPGFLSSA-L HMDB00868;HMDB06212 29790 16332;13036;21121;4269;27354;57737 InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5-/m1/s1 C00231 xu5p__D XYLULOSE-5-PHOSPHATE cpd00199 MNXM172 sucsal Succinyl semialdehyde C4H5O3 101 ModelSEED -1 1 0 null 0 -110.26 0.264674 4:4.13;3:15.31 7:-6.96 null null null O=CCCC(=O)[O-] UIUJIQZEACWQSV-UHFFFAOYSA-M HMDB01259 880046 16265;15126;26804;9305;26805;57706 InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)/p-1 C00232 sucsal SUCC-S-ALD cpd00200 MNXM404 4mop 4MOP C6H9O3 129 ModelSEED -1 1 0 null 0 -109.64 0.396045 6:3.53 4:-9.66 null null null CC(CC(=O)C(=O)[O-])C BKAJNAXTPSGJCU-UHFFFAOYSA-M HMDB00695;HMDB00762 17865;12020;20438;48430;1891;41619 InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1 C00233 4mop 2K-4CH3-PENTANOATE cpd00201 MNXM237 10fthf 10-Formyltetrahydrofolate C20H21N7O7 471 ModelSEED -2 1 0 null 0 -144.77 3.20694 30:2.4;8:10.82;33:3.52;24:15.04 6:4.46;3:-0.62;24:-3.78;14:-3.5;8:-3.07;13:-6.01 null null null O=CN(c1ccc(cc1)C(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])C[C@H]1CNc2c(N1)c(=O)[nH]c(n2)N AUFGTPPARQZWDO-YPMHNXCESA-L HMDB00972 419151;5389850 15637;11304;19108;19109;698;57454 InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/p-2/t11-,13+/m1/s1 C00234 10fthf 10-FORMYL-THF cpd00202 MNXM132 dmpp DMAPP C5H10O7P2 244 ModelSEED -2 1 0 null 0 -439.18 0.556056 9:7.12;8:1.72;4:2.5 null null null CC(=CCOP(=O)(OP(=O)(O)[O-])[O-])C CBIDRCWHNCKSTO-UHFFFAOYSA-K HMDB01120;HMDB02101 1132235;191324;6787596 16057;12280;14169;14883;18108;23803;26245;341937;42074;4616;8394;57623 InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)/p-3 C00235 dmpp CPD-4211 cpd00203 MNXM261 13dpg 1,3-Bisphospho-D-glycerate C3H4O10P2 264 ModelSEED -4 1 0 null 0 -586.8 0.359716 3:0.62;13:1.81;4:5.65;14:6.8;10:12.37 8:-7.8;10:-3.97 null null null O=C([C@@H](COP(=O)([O-])[O-])O)OP(=O)([O-])[O-] LJQLQCAXBUHEAZ-UWTATZPHSA-J HMDB62758 29800 16001;11881;1658;20189;57604 InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/p-4/t2-/m1/s1 C00236 13dpg DPG cpd00204 MNXM10881 co Carbon monoxide CHO 29 ModelSEED 1 1 0 null 0 10000000 0.5 null null null O=[CH+] UGFAIRIUMAVXCW-UHFFFAOYSA-N HMDB01361 189385 17245;13281;23013;3282;41526;58072 InChI=1S/CO/c1-2 C00237 co CARBON-MONOXIDE cpd00205 MNXM95 k K+ K 39 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [K+] NPYPAHLBTDXSSS-UHFFFAOYSA-N HMDB00586 29804;5626313;74126 29103;26219;49685;8345 InChI=1S/K/q+1 C00238 k K+ cpd00206 MNXM266 dcmp dCMP C9H12N3O7P 306 ModelSEED -2 1 0 null 0 -305.54 1.83186 19:6.77;18:1.68;14:14.22 14:-3.14;15:-7.31;7:3.13;5:-4.15 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])n1ccc(nc1=O)N NCMVOABPESMRCP-SHYZEUOFSA-L HMDB01202 109378;500828 15918;10493;14070;14071;14115;19242;41838;41875;41881;57566 InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/p-2/t5-,6+,8+/m0/s1 C00239 dcmp DCMP cpd00207 MNXM259 gua Guanine C5H5N5O 151 ModelSEED 0 1 0 null 0 28.4 2.5143 4:12.74;9:9.92 11:-8.4;6:3.28;9:-4.23;3:-0.65 null null null Nc1[nH]c(=O)c2c(n1)[nH]cn2 UYTPUPDQBNUYGX-UHFFFAOYSA-N HMDB00132 83956 16235;14371;14372;24443;42948;5563 InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) C00242 gua GUANINE cpd00208 MNXM362 lcts Lactose C12H22O11 342 ModelSEED 0 1 0 null 0 -376.76 3.02215 9:13.16;21:14.62;18:12.58;22:13.64;14:14.23;15:11.58 14:-3.73;21:-3.51;22:-3.49;11:-2.9;23:-2.9;9:-3.52 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O GUBGYTABKSRVRQ-QKKXKWKRSA-N HMDB41627 17716;10296;10380;14497;22460;22760;25005;27755;27968;28577;613009;36218;10428;22846;35463;43665 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1 C00243;C01970 lcts CPD-15971;CPD-15972 cpd00209 MNXM207 no3 Nitrate NO3 62 ModelSEED -1 1 0 null 0 -26.61 0.5 2:-1.4 3:-6.05;2:-9.97 null null null [O-]N(=O)=O NHNBFGGVMKEFGY-UHFFFAOYSA-N HMDB02878;HMDB01853 17632;14654;44487;71263;48107;25545;7580 InChI=1S/NO3/c2-1(3)4/q-1 C00244 no3 CPD-15028;NITRATE cpd00210 MNXM282 taur Taurine C2H7NO3S 125 ModelSEED 0 1 0 null 0 -126.763 0.782903 4:-1.49 5:9.34 null null null [NH3+]CCS(=O)(=O)[O-] XOAAWQZATWQOTB-UHFFFAOYSA-N HMDB00251 159420;193463;194069 15891;15195;26852;45877;9406;32970;507393 InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) C00245 taur TAURINE cpd00211 MNXM458 but Butyrate C4H7O2 87 ModelSEED -1 1 0 null 0 -83.51 0.2346 4:4.91 null null null [O-]C(=O)CCC FERIUCNNQQJTOY-UHFFFAOYSA-M HMDB00039 76179;8875042 17968;13924;22946;30772;113450;22948;3234;41208 InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1 C00246 BUTYRIC_ACID cpd00212 MNXM588 srb-L L-Sorbose C6H12O6 180 ModelSEED 0 1 0 null 0 -217.61 1.3695 5:10.76;11:15.24;9:14.6;12:13.86;7:12.99 9:-3.34;3:-4.05;11:-3.51;12:-3.37;5:-4.65;7:-3.85 null null null OCC1(O)OC[C@@H]([C@H]([C@@H]1O)O)O LKDRXBCSQODPBY-AMVSKUEXSA-N HMDB01266 10295;17266;21395;48649;48644;6306 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1 C00247;C08356 srb__L CPD-15986;CPD-9569 cpd00213 MNXM1024 lpam Lipoamide C8H15NOS2 205 ModelSEED 0 1 0 null 0 -21.54 1.63427 11:16.45 11:-0.88 null null null NC(=O)CCCC[CH]1SSCC1 FCCDDURTIIUXBY-SSDOTTSWSA-N HMDB00962;HMDB06877;HMDB06950 17460;14518;25055;6491;83094 InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)/t7-/m1/s1 C00248 lpam LIPOAMIDE cpd00214 MNXM108 hdca Palmitate C16H31O2 255 ModelSEED -1 1 0 null 0 -64.07 1.23901 13:4.95 null null null CCCCCCCCCCCCCCCC(=O)[O-] IPCSVZSSVZVIGE-UHFFFAOYSA-M HMDB00220;HMDB60083 2453691;3632881;390435;426576;5690516;76168 15756;14730;233028;24540;24541;24542;24550;29889;35978;44952;7896;231736 InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/p-1 C00249 hdca PALMITATE cpd00215 MNXM311 pydx Pyridoxal C8H9NO3 167 ModelSEED 0 1 0 null 0 -59.5 1.671 8:7.77;11:14.67 10:4.11;8:-6.04;11:-3.04 null null null O=Cc1c(CO)cnc(c1O)C RADKZDMFGJYCBB-UHFFFAOYSA-N HMDB01545 965131 131530;17310;14976;26423;45112;8667 InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 C00250 pydx PYRIDOXAL cpd00216 MNXM337 chor Chorismate C10H8O6 224 ModelSEED -2 1 0 null 0 -169.49 1.40729 13:4.2;15:3.36;7:13.91 7:-3.28;4:-7.29 null null null O[C@@H]1C=CC(=C[C@H]1OC(=C)C(=O)[O-])C(=O)[O-] WTFXTQVDAKGDEY-HTQZYQBOSA-L HMDB12199 964856 17333;23227;3677;29748;13993;23225 InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m1/s1 C00251 chor CHORISMATE cpd00217 MNXM58018 isomal Brachiose C12H22O11 342 ModelSEED 0 1 0 null 0 -376.76 3.02215 23:13.98;8:12.54;22:11.57;13:13.05;21:14.55;18:13.51 23:-3.73;21:-3.51;12:-3.51;18:-3.49;13:-3.49;14:-2.9 null null null OC[C@H]1O[C@H](OC[C@H]2O[CH](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O DLRVVLDZNNYCBX-RTPHMHGBSA-N HMDB02923 5659875 28189;24901;6026 InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1 C00252 HC00229;isomal Isomaltose cpd00218 MNXM274 nac Niacin C6H4NO2 122 ModelSEED -1 1 0 null 0 -36.89 1.42009 7:2.79 6:4.19 null null null [O-]C(=O)c1cccnc1 PVNIIMVLHYAWGP-UHFFFAOYSA-M HMDB01488 197230;8869604 15940;25538;44319;7559;32544;14650;22851;25530 InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/p-1 C00253 nac NIACINE cpd00219 MNXM503 pphn Prephenate C10H8O6 224 ModelSEED -2 1 0 null 0 -186.17 1.31734 14:2.89;9:3.88;16:16.54 16:-2.12;12:-9.69 null null null O[C@@H]1C=C[C@](C=C1)(CC(=O)C(=O)[O-])C(=O)[O-] FPWMCUPFBRFMLH-XGAOUMNUSA-L HMDB12283 16666;26257;45028;8399;29934;14884;26256;57852;84387 InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/p-2/t6-,10+ C00254 pphn PREPHENATE cpd00220 MNXM270 ribflv Riboflavin C17H19N4O6 376 ModelSEED -1 1 0 null 0 -110.72 2.88394 21:15.07;19:14.19;18:13.18;12:5.97;23:15.91 7:-5.3;18:-3.23;19:-3.48;23:-2.9;21:-3.36;14:-0.94 null null null OC[C@H]([C@H]([C@H](Cn1c2cc(C)c(cc2nc2c1nc(O)nc2=O)C)O)O)O AUNGANRZJHBGPY-SCRDCRAPSA-M HMDB00244 196931;3165253 17015;15044;27299;45214;529204;8843;57986 InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/p-1/t11-,12+,14-/m0/s1 C00255 ribflv RIBOFLAVIN cpd00221 MNXM285 lac-D D-Lactate C3H5O3 89 ModelSEED -1 1 0 null 0 -123.17 0.251966 5:3.78;4:14.53 4:-3.57 null null null [O-]C(=O)[C@H](O)C JVTAAEKCZFNVCJ-UWTATZPHSA-M HMDB01311;HMDB00171 16004;11001;18684;42111;341;42105;43701 InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m1/s1 C00256 lac__D D-LACTATE cpd00222 MNXM341 glcn D-Gluconate C6H11O7 195 ModelSEED -1 1 0 null 0 -268.66 0.889648 11:3.39;4:15.94;6:13.56;10:14.38;13:15.19;8:12.87 4:-3.54;8:-4.08;6:-3.49;13:-2.9;10:-3.36 null null null OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O RGHNJXZEOKUKBD-SQOUGZDYSA-M HMDB00625;HMDB03373 18391;12955;20983;20985;24265;24266;33198;20986;4157;42715 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1 C00257 glcn;glcn__D GLUCONATE cpd00223 MNXM189 glyc-R Glycerate C3H5O4 105 ModelSEED -1 1 0 null 0 -159.4 0.327021 7:15.72;4:13.62;5:3.42 4:-3.95;7:-2.93 null null null [O-]C(=O)[C@@H](CO)O RBNPOMFGQQGHHO-UWTATZPHSA-M HMDB00139;HMDB31818 6799497 16659;10999;12985;21027;32398;21030;4187;41990;33508;24348;24349;33846;33871 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/p-1/t2-/m1/s1 C00258 glyc__R GLYCERATE cpd00224 MNXM461 arab-L L-Arabinose C5H10O5 150 ModelSEED 0 1 0 null 0 -180.06 1.36935 8:14.07;10:11.62;4:15.14;6:13.13 6:-3.73;4:-3.51;10:-4.26;8:-3.37;9:-3.9 null null null O[C@H]1CO[CH]([C@@H]([C@H]1O)O)O SRBFZHDQGSBBOR-HWQSCIPKSA-N HMDB00646;HMDB00487 17535;21232;6181;30849;13076 InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m0/s1 C00259 L-arabinopyranose cpd00225 MNXM371 bzal Benzaldehyde C7H6O 106 ModelSEED 0 1 0 null 0 -0.35 0.828592 7:-7.11 null null null O=Cc1ccccc1 HUMNYLRZRPPJDN-UHFFFAOYSA-N HMDB06115 5696154 17169;13875;22697;3019 InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H C00193;C00261 bzal BENZALDEHYDE cpd00226 MNXM213 hxan Hypoxanthine C5H4N4O 136 ModelSEED 0 1 0 null 0 23.12 2.51767 7:8.95;6:12.78 5:-2.46;4:3.42;7:-5.12 null null null O=c1[nH]cnc2c1nc[nH]2 FDGQSTZJBFJUBT-UHFFFAOYSA-N HMDB00157 113599 17368;14431;24762;43237;5841 InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) C00262 hxan HYPOXANTHINE cpd00227 MNXM353 hom-L L-Homoserine C4H9NO3 119 ModelSEED 0 1 0 null 0 -122.53 0.347645 8:15.95;6:2.22 4:9.16;8:-2.39 null null null [O-]C(=O)[C@@H]([NH3+])CCO UKAUYVFTDYCKQA-VKHMYHEASA-N HMDB00719 15699;13123;21330;43131;6246;57476 InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 C00263 hom__L HOMO-SER cpd00228 MNXM4221 dtt Dithiothreitol C4H10O2S2 154 ModelSEED 0 1 0 null 0 -71.088 1.34386 4:14.36;6:15.68;7:9.62;8:10.22 6:-3.19;4:-3.19;8:-9.65;7:-9.65 null null null SC[C@@H]([C@H](CS)O)O VHJLVAABSRFDPM-UHFFFAOYSA-N HMDB13593 18320;11174;23854;4664;25189;42106;32885;42102 InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2 C00265 dtt DITHIOTHREITOL cpd00229 MNXM349 gcald Glycolaldehyde C2H4O2 60 ModelSEED 0 1 0 null 0 -70.28 0.224679 3:14.49;1:19.97 4:-7.52;3:-2.99 null null null OCC=O WGCNASOHLSPBMP-UHFFFAOYSA-N HMDB03344;HMDB02165 131198;17071;14347;24386;5474 InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2 C00266 gcald GLYCOLALDEHYDE cpd00231 MNXM722829 dhbpt Dihydrobiopterin C9H13N5O3 239 ModelSEED 0 1 0 null 0 -35.76 2.71007 15:13.56;17:15.4 4:3.47;5:-6.41;17:-2.97;15:-3.41;10:-8.26 null null null NC1=NC(=O)C2=N[C@H](CNC2=N1)[C@H]([C@@H](O)C)O FEMXZDUTFRTWPE-DZSWIPIPSA-N HMDB00038;HMDB02215 1497857 43029;43011;43025;43120;64277 InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m0/s1 C00268;C02953 CE2705 BIOPTERIN;CPD-14202 cpd00232 MNXM227 acnam Neu5Ac C11H18NO9 308 ModelSEED -1 1 0 null 0 -326.4 1.55309 6:15.39;19:3;11:14.73;14:11.19;16:14.2;9:13.22 6:-3.28;11:-3.02;9:-3.49;3:-4.35;21:-2.9;16:-3.36 null null null OC[C@H]([C@H]([C@@H]1OC(O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)[O-])O)O SQVRNKJHWKZAKO-LUWBGTNYSA-M HMDB00230;HMDB00800 17012;21620;29087;7214;35418;12471;12579;21617;33987;45744;58705 InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-1/t5-,6+,7+,8+,9+,11?/m0/s1 C00270;C19910 acnam CPD0-1123;N-ACETYLNEURAMINATE cpd00233 MNXM722714 thbpt Tetrahydrobiopterin C9H15N5O3 241 ModelSEED 0 1 0 null 0 -44.57 2.61365 15:13.74;10:10.82;17:15.44 5:-0.76;4:4.61;12:-6.06;15:-3.32;17:-2.96;10:-3.07 null null null C[C@@H]([C@@H]([C@H]1CNc2c(N1)c(=O)[nH]c(n2)N)O)O FNKQXYHWGSIFBK-NHTYNGABSA-N HMDB00027;HMDB02154;HMDB00787;HMDB59658 29870 136570;15372;12074;15219;26902;43063;9480;59560;64242;64491 InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3?,4-,6?/m1/s1 C00272 thbpt CPD-14053;TETRA-H-BIOPTERIN cpd00234 MNXM855 5-Dehydro-D-fructose 5-Dehydro-D-fructose C6H10O6 178 ModelSEED 0 1 0 null 0 -209.4 0.712802 1:9.05;12:14.84;9:19.85;6:18.42;11:14.23;2:13.38 6:-3.84;11:-3.23;12:-3.23 null null null OCC(=O)[C@H]([C@@H](C(=O)CO)O)O AWQIYVPBMVSGCL-PHDIDXHHSA-N 17011;12119;2050;20563 InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h5-8,11-12H,1-2H2/t5-,6-/m1/s1 C00273 CPD-382 cpd00235 MNXM427 man6p D-mannose-6-phosphate C6H11O9P 259 ModelSEED -2 1 0 null 0 -430.78 1.50566 4:6.77;14:15.07;16:13.92;11:13.03;15:11.61;3:1.78 16:-3.73;14:-3.51;15:-4.26;9:-4.09;11:-3.49 null null null O[CH]1O[C@H](COP(=O)([O-])[O-])[C@H]([C@@H]([C@@H]1O)O)O NBSCHQHZLSJFNQ-QTVWNMPRSA-L 532562 17369;13000;4211;48042;48066;58735 InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5+,6?/m1/s1 C00275 man6p CPD-15979;CPD-15980;Mannose-6-phosphate cpd00236 MNXM258 e4p D-Erythrose4-phosphate C4H7O7P 199 ModelSEED -2 1 0 null 0 -355.62 0.46586 4:6.77;9:14.12;8:12.38;3:1.78;11:12.64 11:-3.68;9:-3.39;12:-7.63 null null null O=C[C@@H]([C@@H](COP(=O)([O-])[O-])O)O NGHMDNPXVRFFGS-IUYQGCFVSA-L HMDB01321 29878 16897;20927;48153;12921;4114;42349 InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/p-2/t3-,4+/m0/s1 C00279 e4p ERYTHROSE-4P cpd00237 MNXM239 Androstenedione Androstenedione C19H26O2 286 ModelSEED 0 1 0 null 0 -18.43 6.8859 16:19.73 18:-4.82;19:-7.48 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C AEMFNILZOJDQLW-QAGGRKNESA-N HMDB00053 193079 16422;11964;13830;20322;2709;40930 InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 C00280 ANDROST4ENE cpd00238 MNXM271 s7p Sedoheptulose7-phosphate C7H13O10P 289 ModelSEED -2 1 0 null 0 -466.34 0.92734 17:6.77;10:13.64;6:14.9;4:14.37;16:1.78;3:9.33 8:-3.82;14:-3.23;6:-3.49;10:-3.37;4:-3.52 null null null OCC(=O)[C@H]([C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)O JDTUMPKOJBQPKX-GBNDHIKLSA-L HMDB01068;HMDB62754 29882 15721;15073;15074;26621;4244;9083;57483 InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/p-2/t4-,5-,6-,7+/m1/s1 C05382 s7p D-SEDOHEPTULOSE-7-P cpd00239 MNXM89582 h2s H2S HS 34 ModelSEED -1 1 0 null 0 -6.66 0.5 null null null [SH2-] RWSOTUBLDIXVET-UHFFFAOYSA-M HMDB00598;HMDB03276 1614532;1655881;1663154 15138;16136;13356;14414;24639;43058;45489;5787;29919;30488 InChI=1S/H2S/h1H2/p-1 C00283 h2s CPD-7046;CPD-846;HS cpd00240 MNXM155656 EDTA Ethylenediaminetetraacetic acid C10H13N2O8 289 ModelSEED -3 1 0 null 0 -282.78 1.77289 9:2.36;17:1.49;11:2.86;19:3.38 8:8.13;1:4.39 null null null [O-]C(=O)CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-] KCXVZYZYPLLWCC-UHFFFAOYSA-L HMDB15109 42191;30378;42189;4735;63131;64755 InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-2 C00284 EDTA cpd00241 MNXM344 dgtp dGTP C10H13N5O13P3 504 ModelSEED -3 1 0 null 0 -684.46 2.69374 22:2.67;29:1.8;18:14.21;12:10.16;26:0.85;30:7.72 18:-3.15;4:-1.17;7:3.25;12:-4.25 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])n1cnc2c1nc(N)[nH]c2=O HAAZLUGHYHWQIW-KVQBGUIXSA-J HMDB01440 16497;10497;14076;19247;57794;61429 InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/p-4/t4-,5+,6+/m0/s1 C00286 dgtp DGTP cpd00242 MNXM60 hco3 H2CO3 CHO3 61 ModelSEED -1 1 0 null 0 -140.26 0.5 3:6.05;2:10.64 null null null [O-]C(=O)O BVKZGUZCCUSVTD-UHFFFAOYSA-M HMDB00595;HMDB03538;HMDB31453 111627;29896;425425 17544;13363;22863;40961;5589;28976;13351;23017;23744;3401;41609;29201;41605 InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1 C00288;C01353 hco3 CO3;H2CO3;HCO3 cpd00243 MNXM11580 Fibrin Fibrin C5H12N3O2 146 ModelSEED 1 1 0 null 0 -71.06 1.32516 5:15.18;3:15.63 5:-4.04;3:-0.61;10:7.14 null null null null BWGVNKXGVNDBDI-UHFFFAOYSA-O 5054 InChI=1S/C5H11N3O2/c1-7-5(10)3-8-4(9)2-6/h2-3,6H2,1H3,(H,7,10)(H,8,9)/p+1 C00290 Fibrin cpd00244 MNXM1847 ni2 Nickel Ni 59 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [Ni] PXHVJJICTQNCMI-UHFFFAOYSA-N 28112;25515;7552 InChI=1S/Ni C00291 cpd00245 MNXM741 Aniline Aniline C6H7N 93 ModelSEED 0 1 0 null 0 33.64 0.843582 4:4.64 null null null Nc1ccccc1 PAYRUJLWNCNPSJ-UHFFFAOYSA-N HMDB03012 17296;13834;22561;2732;40796 InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 C00292 ANILINE cpd00246 MNXM334 ins Inosine C10H12N4O5 268 ModelSEED 0 1 0 null 0 -101.08 2.75335 18:14.16;19:14.95;15:8.93;14:12.87 18:-3.51;9:3;14:-3.66;6:-2.79;7:-4.53;19:-2.9 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2=O UGQMRVRMYYASKQ-KQYNXXCUSA-N HMDB00195 83921;83927 17596;14456;24841;44407;5927 InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 C00294 ins INOSINE cpd00247 MNXM235 orot Orotate C5H3N2O4 155 ModelSEED -1 1 0 null 0 -142.48 1.55473 3:12.6;7:2.83;9:8.45 9:-5.75;3:-5.35 null null null O=c1[nH]c(=O)[nH]c(c1)C(=O)[O-] PXQPEWDEAKTCGB-UHFFFAOYSA-M HMDB00226 76632 16742;25720;44781;7787;30839;14698;25719 InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/p-1 C00295 orot OROTATE cpd00248 MNXM474 quin-kt Quinate C7H11O6 191 ModelSEED -1 1 0 null 0 -221.05 1.05199 12:15.56;13:13.21;5:13.85;6:3.46;11:14.77 11:-3.14;12:-3.14;5:-3.9;13:-3.45 null null null O[C@@H]1[C@H](O)C[C@@](C[C@H]1O)(O)C(=O)[O-] AAWZDTNXLSGCEK-WYWMIBKRSA-M 17521;26492;8715;29751;15000;26489 InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/p-1/t3-,4-,5-,7+/m1/s1 C00296 quin QUINATE cpd00249 MNXM288 uri Uridine C9H12N2O6 244 ModelSEED 0 1 0 null 0 -185.27 1.8976 10:9.4;14:14.23;9:13;16:14.97 9:-3.6;10:-5.7;14:-3.5;16:-2.9;2:-6.84;3:-3.77 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O DRTQHJPVMGBUCF-XVFCMESISA-N HMDB00296 16704;15296;27227;46386;46391;46460;46463;9893 InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 C00299 uri URIDINE cpd00250 MNXM400 Creatine Creatine C4H9N3O2 131 ModelSEED 0 1 0 null 0 -65.59 1.83445 8:3.5 1:-3.23;7:12.43 null null null [O-]C(=O)C[N+](=C(N)N)C CVSVTCORWBXHQV-UHFFFAOYSA-N HMDB00064 200381;29916 16919;14028;23404;3909;41678;57947;66924 InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) C00300 CREATINE cpd00251 MNXM48596 adprib ADPribose C15H21N5O14P2 557 ModelSEED -2 1 0 null 0 -585.97 3.79729 26:1.8;22:2.56;36:13.74;35:11.61;14:12.96 36:-3.73;35:-4.26;14:-3.66;9:-3.48;15:3.94;6:-9.18 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)O)[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N SRNWOUGRCWSEMX-TYASJMOZSA-L 1131972;2393945;8870342 16960;13231;20850;2351;32889;40752;57967 InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/p-2/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1 C00301;C01882 adprib ADENOSINE_DIPHOSPHATE_RIBOSE cpd00253 MNXM37 cll_204 Glutamine C5H10N2O3 146 ModelSEED 0 1 0 null 0 -121.69 0.606668 7:2.15;9:16.07 4:9.31;9:-0.88 null null null NC(=O)CC[CH](C(=O)[O-])[NH3+] ZDXPYRJPNDTMRX-VKHMYHEASA-N HMDB00641 113522;212615;29472 18050;13110;21308;42812;42814;42899;42943;6227;28300;24316;5432;32665;32666;32678;32679;58359 InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 C00064;C00303 gln__L GLN cpd00254 MNXM653 mg2 Mg Mg 24 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [Mg+2] JLVVSXFLKOJNIY-UHFFFAOYSA-N HMDB00547 109496;114632;29926;5336432 18420;13379;25112;49736;6635;39127 InChI=1S/Mg/q+2 C00305 mg2 MG+2 cpd00255 MNXM2505 Bradykinin Bradykinin C50H75N15O11 1061 ModelSEED 2 1 0 null 0 -194.43 6.60105 70:2.89 76:12.35;30:11.75;24:-0.45;73:-1.05;15:7.06 null null null OC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])CCCNC(=[NH2+])N)Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=[NH2+])N)[NH3+] QXZGBUJJYSLZLT-FDISYFBBSA-P HMDB04246 132988;3165 InChI=1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/p+2/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1 C00306 cpd00256 MNXM283 cdpchol CDPcholine C14H25N4O11P2 487 ModelSEED -1 1 0 null 0 -479.69 2.78278 9:14.31;25:2.44;23:1.74;10:12.96 17:-7.28;4:-4.24;14:3.21;10:-3.6;9:-3.51 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(OCC[N+](C)(C)C)[O-])[O-])O[C@H]([C@@H]1O)n1ccc(nc1=O)N RZZPDXZPRHQOCG-OJAKKHQRSA-M HMDB01413 1524060 16436;13268;20867;3268;41440;49086;58779 InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p-1/t9-,11-,12-,13-/m1/s1 C00307 cdpchol CDP-CHOLINE cpd00257 MNXM12052 Canavanine Canavanine C5H13N4O3 177 ModelSEED 1 1 0 null 0 -98.59 1.60324 8:2.1 6:9.03;11:-4.66;12:10.34 null null null [O-]C(=O)[C@H](CCONC(=[NH2+])N)[NH3+] FSBIGDSBMBYOPN-VKHMYHEASA-O HMDB02706 405237;609827;3345;42902;616834;78902 InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/p+1/t3-/m0/s1 C00308 CANAVANINE cpd00258 MNXM41271 rbl-D D-Ribulose C5H10O5 150 ModelSEED 0 1 0 null 0 -180.95 1.22448 7:13.19;10:14.34;9:14.95;5:10.76 9:-3.34;7:-3.84;3:-4.05;10:-3.39;5:-4.65 null null null OCC1(O)OC[C@H]([C@H]1O)O ZAQJHHRNXZUBTE-NQXXGFSBSA-N HMDB00621 17173;13016;21086;4241 InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m1/s1 C00309 rbl__D D-RIBULOSE cpd00259 MNXM597 xylu-D D-Lyxulose C5H10O5 150 ModelSEED 0 1 0 null 0 -180.95 1.22448 7:13.19;10:14.34;9:14.95;5:10.76 9:-3.34;7:-3.84;3:-4.05;10:-3.39;5:-4.65 null null null OCC1(O)OC[C@H]([C@@H]1O)O ZAQJHHRNXZUBTE-WUJLRWPWSA-N HMDB01644;HMDB00654 5661281 17140;13035;21120;4268;46514 InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m1/s1 C00310 xylu__D D-XYLULOSE cpd00260 MNXM89661 icit Isocitrate C6H5O7 189 ModelSEED -3 1 0 null 0 -279.02 0.477608 8:3.75;6:14.02;10:2.95;12:5.15 6:-3.88 null null null [O-]C(=O)C[CH]([CH](C(=O)[O-])O)C(=O)[O-] ODBLHEXUDAPZAU-UHFFFAOYSA-K HMDB00193 16087;14465;24884;30887;24886;5998;36453;36454 InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3 C00311 icit cpd00261 MNXM1282 xylu-L L-Lyxulose C5H10O5 150 ModelSEED 0 1 0 null 0 -180.95 1.22448 7:13.19;10:14.34;9:14.95;5:10.76 9:-3.34;7:-3.84;3:-4.05;10:-3.39;5:-4.65 null null null OCC1(O)OC[C@@H]([C@H]1O)O ZAQJHHRNXZUBTE-WVZVXSGGSA-N HMDB00751;HMDB02245 5660036 17399;13190;21425;6326;27353 InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m0/s1 C00312 xylu__L L-XYLULOSE cpd00262 MNXM618 oxalcoa Oxalyl-CoA C23H32N7O19P3S 835 ModelSEED -4 1 0 null 0 -862.82 3.53248 52:2.93;21:1.44;26:1.95;30:2.43;22:6.72 17:3.97;9:-3.48;8:-9.18 null null null O=C(NCCSC(=O)C(=O)[O-])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O QVXMZFTWJVBUHP-IBOSZNHHSA-I 15535;14707;25738;49814;7817;57388 InChI=1S/C23H36N7O19P3S/c1-23(2,16(33)19(34)26-4-3-12(31)25-5-6-53-22(37)21(35)36)8-46-52(43,44)49-51(41,42)45-7-11-15(48-50(38,39)40)14(32)20(47-11)30-10-29-13-17(24)27-9-28-18(13)30/h9-11,14-16,20,32-33H,3-8H2,1-2H3,(H,25,31)(H,26,34)(H,35,36)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)/p-5/t11-,14-,15-,16+,20-/m1/s1 C00313 oxalcoa OXALYL-COA cpd00263 MNXM419 pydxn Pyridoxol C8H11NO3 169 ModelSEED 0 1 0 null 0 -67.43 1.67638 9:14.51;11:15.16;8:8.6 8:-5.91;9:-3.03;11:-2.98;10:5.58 null null null OCc1c(CO)cnc(c1O)C LXNHXLLTXMVWPM-UHFFFAOYSA-N HMDB00239;HMDB02075 965053 16709;14981;26429;8671 InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 C00314 pydxn PYRIDOXINE cpd00264 MNXM124 spmd Spermidine C7H22N3 148 ModelSEED 3 1 0 null 0 4.79 1.15819 9:10.11;2:10.9;10:8.43 null null null [NH3+]CCC[NH2+]CCCC[NH3+] ATHGHQPFGPMSJY-UHFFFAOYSA-Q HMDB01257 141324;204635 16610;15095;15097;26732;26733;45647;9218;57834 InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2/p+3 C00315 spmd SPERMIDINE cpd00265 MNXM2803 Amylopectin Amylopectin C30H52O26 828 ModelSEED 0 1 0 null 0 -852.2 7.54615 45:11.52;27:13.65;16:12.24;42:13.25;51:12.92;22:12.61 22:-3.74;27:-3.74;51:-3.74;42:-3.73;11:-3.52;37:-3.52 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@H]([C@@H]2O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O HMDB03255 28057;22538;2693 C00317 CPD-7043 cpd00266 MNXM173 crn Carnitine C7H15NO3 161 ModelSEED 0 1 0 null 0 -65.83 1.97845 9:4.2;7:13.79 7:-3.42 null null null O[C@@H](C[N+](C)(C)C)CC(=O)[O-] PHIQHXFUZVPYII-ZCFIWIBFSA-N HMDB00062;HMDB01467;HMDB62496 164988;201023;30235;390294;549207 16347;13091;21256;6202;17126;11817;13947;20047;23038;29085;3424;39547 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 C00318;C00487 crn CARNITINE cpd00267 MNXM203 Sphingoid Sphingoid C18H38NO2 300 ModelSEED 1 1 0 null 0 -36.08 1.32079 6:14.19;11:15.25 9:9.23;6:-3.13;11:-2.74 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)[NH3+])O WWUZIQQURGPMPG-KRWOKUGFSA-O HMDB00252;HMDB62807 16393;15102;207585;26741;9224;26738;26743;46964;57756 InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/p+1/b15-14+/t17-,18+/m0/s1 C00319 SPHINGOSINE cpd00268 MNXM323 tsul Thiosulfate HO3S2 112 ModelSEED -1 1 0 null 0 -122.7 0.5 2:-2.28 null null null [O-]S(=O)(=O)S DHCDFWKWKRSZHF-UHFFFAOYSA-M HMDB00257;HMDB60293 1614595 16094;15242;45922;9569;26977;29279;33539;33540;33541;33542;5587 InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-1 C00320;C05529 tsul S2O3 cpd00269 MNXM263 2oxoadp 2-Oxoadipate C6H6O5 158 ModelSEED -2 1 0 null 0 -187.28 0.429596 7:2.84;10:4.04 5:-9.66 null null null [O-]C(=O)CCCC(=O)C(=O)[O-] FGSBNBBHOZHUBO-UHFFFAOYSA-L HMDB00225 113577;70951 15753;11635;1247;19737;57499 InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2 C00322 2oxoadp 2K-ADIPATE cpd00270 MNXM443 caffcoa Caffeoyl-CoA C30H38N7O19P3S 926 ModelSEED -4 1 0 null 0 -810.31 3.76215 59:12.4;26:2.01;22:1.46;30:2.62;60:8.66;21:6.72 59:-6.28;9:-3.48;17:3.94;60:-6.3 null null null O=C(NCCSC(=O)/C=C/c1ccc(c(c1)O)O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O QHRGJMIMHCLHRG-ZSELIEHESA-J 15518;13930;22983;3296;57372;87136;87449 InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4/b6-4+/t19-,23-,24-,25+,29-/m1/s1 C00323 caffcoa CAFFEOYL-COA cpd00271 MNXM156042 Ferricyanide Ferricyanide C6FeN6 212 ModelSEED 3 1 0 null 0 10000000 10000000 null null null N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N CRWNKXHVYMVLCY-UHFFFAOYSA-N 5020 InChI=1S/6CN.Fe/c6*1-2;/q;;;;;;-3 C00324 CPD-10145 cpd00272 MNXM193 gdpfuc GDP-L-fucose C16H23N5O15P2 587 ModelSEED -2 1 0 null 0 -636.85 3.67561 36:14.24;23:2.35;14:13.19;15:10.16;27:1.66;33:12.56 9:3.01;33:-3.74;36:-3.51;14:-3.66;15:-4.25;6:-1.18 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O LQEBEXMHBLQMDB-JGQUBWHWSA-L HMDB01095 205683;742368 13332;17009;13335;21162;5221;57273;57984 InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1 C00325 gdpfuc CPD-13118;GUANOSINE_DIPHOSPHATE_FUCOSE cpd00273 MNXM39799 Glycoprotein Glycoprotein C28H47N5O18 741 ModelSEED 0 1 0 null 0 -584.45 5.28644 10:13.53;42:13.16;29:14.21;33:12.56;39:14.58;21:13.86 39:-3.51;10:-3.39;42:-3.49;22:-2.9;43:-2.9;21:-3.38 null null null null 17089;14349;5481;5493 C00326 cpd00274 MNXM211 citr-L Citrulline C6H13N3O3 175 ModelSEED 0 1 0 null 0 -123.87 1.01741 8:2.27;11:15.8;7:15.31 11:-5.82;7:-0.34;6:9.23 null null null NC(=O)NCCC[C@@H](C(=O)[O-])[NH3+] RHGKLRLOHDJJDR-BYPYZUCNSA-N HMDB00904 113567;29968 16349;13092;21257;41489;6203;18211;14002;3730;57743;66922 InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 C00327 citr__L L-CITRULLINE cpd00275 MNXM260 kynr-L L-Kynurenine C10H12N2O3 208 ModelSEED 0 1 0 null 0 -76.94 0.997956 14:1.19;5:16.07 13:8.76;6:-9.99;8:3.26 null null null [O-]C(=O)[C@H](CC(=O)c1ccccc1N)[NH3+] YGPSJZOEDVAXAB-QMMMGPOBSA-N HMDB00684;HMDB00183 29970;893607 16946;13129;21346;43628;6258;57959;67010 InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 C00328 Lkynr CPD-14736 cpd00276 MNXM533 gam D-Glucosamine C6H14NO5 180 ModelSEED 1 1 0 null 0 -183.03 1.51001 8:15.06;6:13.27;10:14.43;11:11.95 3:-5.81;11:-4.12;6:-3.49;8:-2.9;10:-3.38;12:8.23 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@@H]1O)O)[NH3+] MSWZFWKMSRAUBD-IVMDWMLBSA-O HMDB01514;HMDB06479;HMDB15410 6786660 17315;12961;47977;4162;47972;5417;58723 InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4-,5-,6?/m1/s1 C00329 gam GLUCOSAMINE cpd00277 MNXM647 dgsn Deoxyguanosine C10H13N5O4 267 ModelSEED 0 1 0 null 0 -55.96 2.68683 18:14.1;14:10.16;19:14.94 6:-0.93;7:-4.4;18:-3.14;14:-4.25;19:-2.9;9:2.88 null null null OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O YKBGVTZYEHREMT-KVQBGUIXSA-N HMDB00085 17172;14116;19244;23624;42667;42867;42874;42987;4412 InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 C00330 dgsn DEOXYGUANOSINE cpd00278 MNXM315 indpyr Indolepyruvate C11H8NO3 202 ModelSEED -1 1 0 null 0 -49.77 1.58025 7:15.79;14:3.49;5:19.2 2:-7.55 null null null [O-]C(=O)C(=O)Cc1c[nH]c2c1cccc2 RSTKLPZEZYGQPY-UHFFFAOYSA-M HMDB60484 893599 17640;11113;11738;14454;24816;29095;29750;24817;39967;5917 InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)/p-1 C00331 indpyr INDOLE_PYRUVATE cpd00279 MNXM133 aacoa Acetoacetyl-CoA C25H36N7O18P3S 848 ModelSEED -4 1 0 null 0 -812.61 3.58037 26:2.01;23:1.46;30:2.62;50:10.35;22:6.72 9:-3.48;17:3.94;8:-9.18 null null null O=C(NCCSC(=O)CC(=O)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O OJFDKHTZOUZBOS-CITAKDKDSA-J HMDB01484;HMDB11665 191293;73871 15345;11756;13706;22173;2392;41333;57286 InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t14-,18-,19-,20+,24-/m1/s1 C00332 aacoa ACETOACETYL-COA cpd00280 MNXM48464 galur D-Galacturonate C6H9O7 193 ModelSEED -1 1 0 null 0 -261.5 1.49878 8:3.21;6:13.07;12:11.62;11:15.09;13:13.97 13:-3.73;12:-4.27;6:-3.54;3:-4.37;11:-3.52 null null null O[CH]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@H]1O)O)O AEMOLEFTQBMNLQ-YMDCURPLSA-M 18024;20976;20978;4153;75525 InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6?/m0/s1 C00333 galur D-Galactopyranuronate cpd00281 MNXM192 4abut GABA C4H9NO2 103 ModelSEED 0 1 0 null 0 -84.49 0.346578 4:4.53 7:10.22 null null null [NH3+]CCCC(=O)[O-] BTCSSZJGUNDROE-UHFFFAOYSA-N HMDB00112 352003;352011;428571;916850 16865;1786;193777;20318;40483;30566;11961;20317;59888 InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) C00334 4abut 4-AMINO-BUTYRATE cpd00282 MNXM252 dhor-S S-Dihydroorotate C5H5N2O4 157 ModelSEED -1 1 0 null 0 -151.52 1.44137 7:2.78;3:18.36;9:11.42 3:-4.01;9:-5.65 null null null O=C1NC(=O)N[C@@H](C1)C(=O)[O-] UFIVEPVSAGBUSI-REOHCLBHSA-M HMDB03349 76630 17025;18778;417;42132;30864;11063;18777 InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/p-1/t2-/m0/s1 C00337 dhor__S DI-H-OROTATE cpd00283 MNXM100 grdp Geranyldiphosphate C10H18O7P2 312 ModelSEED -2 1 0 null 0 -411.09 1.03522 11:7.12;10:1.72;5:2.5 null null null C/C(=C\COP(=O)(OP(=O)(O)[O-])[O-])/CCC=C(C)C GVVPGTZRZFNKDS-JXMROGBWSA-K HMDB01285;HMDB01560;HMDB02239;HMDB06506 191409 17211;14299;24223;42877;5332;58057 InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/b10-7+ C00341 grdp GERANYL-PP cpd00284 MNXM325 6pgc 6-Phospho-D-gluconate C6H10O10P 274 ModelSEED -3 1 0 null 0 -481.16 0.820896 13:14.47;16:3.45;4:6.86;15:12.88;3:1.77;11:13.58 13:-3.54;15:-4.08;11:-3.49;9:-3.37 null null null O[C@@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)COP(=O)([O-])[O-] BIRSGZKFKXLSJQ-SQOUGZDYSA-K HMDB01316;HMDB62800 29996 16863;12232;48928;2231;33851;40282;58759 InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3-,4+,5-/m1/s1 C00345 6pgc CPD-2961 cpd00285 MNXM187 ethamp Phosphoethanolamine C2H7NO4P 141 ModelSEED -1 1 0 null 0 -257.01 0.307461 5:6.76;4:1.77 8:9.27 null null null [NH3+]CCOP(=O)([O-])[O-] SUHOOTKUPISOBE-UHFFFAOYSA-M HMDB00224;HMDB12279;HMDB60151;HMDB60152 428686;5696414 17553;12694;14224;14814;23980;44681;4881;36711;58190 InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)/p-1 C00346 ethamp PHOSPHORYL-ETHANOLAMINE cpd00286 MNXM251 udcpp Undecaprenylphosphate C55H89O4P 845 ModelSEED -2 1 0 null 0 49.72 5.56826 59:6.76;58:1.77 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])[O-])/C)/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C UFPHFKCTOZIAFY-RDQGWRCRSA-L 16141;15285;15286;9864;57654 InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+ C00348 udcpp UNDECAPRENYL-P cpd00287 MNXM305 2mop 3-Oxo-2-methylpropanoate C4H5O3 101 ModelSEED -1 1 0 null 0 -112.07 0.27296 5:3.98;1:15.25 7:-7.23 null null null O=C[CH](C(=O)[O-])C VOKUMXABRRXHAR-UHFFFAOYSA-M HMDB01172 30004 16256;11609;11610;1193;19682;57700 InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/p-1 C00349 2mop CPD-12179 cpd00288 MNXM370 gam6p D-Glucosamine phosphate C6H13NO8P 259 ModelSEED -1 1 0 null 0 -395.53 1.48131 4:6.76;14:14.65;15:11.95;3:1.78;11:13.29 16:8.25;9:-5.81;15:-4.12;11:-3.49;14:-3.38 null null null O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[CH]([C@@H]([C@H]1O)[NH3+])O XHMJOUIAFHJHBW-IVMDWMLBSA-M 12962;47987;58725 InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6?/m1/s1 C00352 gam6p D-GLUCOSAMINE-6-P cpd00289 MNXM139 ggdp Geranylgeranyl diphosphate C20H34O7P2 448 ModelSEED -2 1 0 null 0 -354.91 2.03365 8:7.12;7:1.72;4:2.5 null null null C/C(=C\CC/C(=C/COP(=O)(OP(=O)(O)[O-])[O-])/C)/CC/C=C(/CCC=C(C)C)\C OINNEUNVOZHBOX-QIRCYJPOSA-K HMDB04486;HMDB60109 6806657 15831;14300;24230;48861;19786;42968;5335;57533;58756 InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13+,20-15+ C00353 ggdp GERANYLGERANYL-PP cpd00290 MNXM417 fdp D-fructose-1,6-bisphosphate C6H10O12P2 338 ModelSEED -4 1 0 null 0 -644.17 1.29798 20:6.46;16:2.07;7:13.1;10:10.76;19:1.47;17:7.06 4:-4.24;10:-4.66;7:-3.85;6:-3.52 null null null O[C@@H]1[C@@H](COP(=O)([O-])[O-])OC([C@H]1O)(O)COP(=O)([O-])[O-] RNBGYGVWRKECFJ-VRPWFDPXSA-J 37736;49299 InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6?/m1/s1 C00354 fdp cpd00291 MNXM279 L-Dopa L-Dopa C9H11NO4 197 ModelSEED 0 1 0 null 0 -130.01 1.09934 13:1.65;4:8.64;6:12.5 6:-6.29;12:9.54;4:-6.3 null null null [O-]C(=O)[C@H](Cc1ccc(c(c1)O)O)[NH3+] WTDRDQBEARUVNC-LURJTMIESA-N HMDB00181 209849;5668568 15765;11693;13098;1377;19825;41871;49933;75987;57504;67012 InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 C00355 L-DIHYDROXY-PHENYLALANINE cpd00292 MNXM197 hmgcoa HMG-CoA C27H39N7O20P3S 907 ModelSEED -5 1 0 null 0 -900.07 3.61469 30:2.61;26:2.01;23:1.46;57:4.35;22:6.72 9:-3.48;17:3.74;8:-9.18 null null null O=C(NCCSC(=O)C[C@](CC(=O)[O-])(O)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O CABVTRNMFUVUDM-VRHQGPGLSA-I 191374;70784;73917 15467;11045;18747;392;61659;43074 InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5/t14-,19-,20-,21+,25-,27+/m1/s1 C00356 3-HYDROXY-3-METHYL-GLUTARYL-COA cpd00293 MNXM63556 acgam6p N-Acetyl-D-glucosamine 6-phosphate C8H14NO9P 300 ModelSEED -2 1 0 null 0 -425.13 1.60826 18:6.77;11:13.28;17:1.78;4:15.61;6:14.57;8:11.94 4:-4.16;11:-3.49;6:-3.38;8:-4.13;7:-4.06 null null null CC(=O)N[C@H]1[CH](O)O[C@@H]([C@H]([C@@H]1O)O)COP(=O)([O-])[O-] BRGMHAYQAZFZDJ-RTRLPJTCSA-L HMDB01062;HMDB02817 449703 15784;12456;12564;21521;7127;49359;39577;49353;57513 InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-2/t4-,5-,6-,7-,8?/m1/s1 C00357 acgam6p CPD-16168;N-ACETYL-D-GLUCOSAMINE-6-P cpd00294 MNXM432 damp dAMP C10H12N5O6P 330 ModelSEED -2 1 0 null 0 -218.01 2.98126 21:6.77;17:14.21;20:1.78 17:-3.15;6:-9.64;14:3.94;7:-4.68;9:-3.36 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])n1cnc2c1ncnc2N KHWCHTKSEGGWEX-RRKCRQDMSA-L HMDB00905 109386;500088 17713;10490;14068;19236;40419;40499;40505;40544;40607;40614;41815;41864;41870;58245 InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/p-2/t5-,6+,7+/m0/s1 C00360 damp DAMP cpd00295 MNXM436 dgdp dGDP C10H13N5O10P2 425 ModelSEED -2 1 0 null 0 -476.46 2.68544 25:3.04;18:14.21;12:10.16;26:7.12;22:2.39 14:-8.29;18:-3.15;4:-1.17;12:-4.25;7:1.69 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O)[O-])[O-])n1cnc2c1nc(N)[nH]c2=O CIKGWCTVFSRMJU-KVQBGUIXSA-K HMDB00960 500077 28862;10495;19245;41949;58595 InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/p-3/t4-,5+,6+/m0/s1 C00361 dgdp DGDP cpd00296 MNXM546 dgmp dGMP C10H12N5O7P 346 ModelSEED -2 1 0 null 0 -268.46 2.68267 22:6.77;18:14.21;12:10.16;21:1.75 18:-3.15;7:2.91;4:-1.17;14:-8.33;12:-4.25;10:-4.39 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])n1cnc2c1nc(N)[nH]c2=O LTFMZDNNPPEQNG-KVQBGUIXSA-L 500071 16192;10496;14074;19246;41902;41939;41944;42676;42726;42733;47449;45049;57673 InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/p-2/t4-,5+,6+/m0/s1 C00362 dgmp DGMP cpd00297 MNXM152 dtdp dTDP C10H14N2O11P2 400 ModelSEED -2 1 0 null 0 -566.34 1.77026 20:2.51;9:9.36;24:7.12;23:1.72;13:14.22 9:-5.74;2:-6.65;3:-3.67;13:-3.14 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O UJLXYODCHAELLY-XLPZGREQSA-K HMDB01274 18075;10500;14077;26998;46061;58369 InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1 C00363 dtdp TDP cpd00298 MNXM257 dtmp dTMP C10H13N2O8P 321 ModelSEED -2 1 0 null 0 -358.34 1.76605 20:6.77;9:9.36;13:14.23;19:1.78 9:-5.74;2:-6.65;3:-3.67;13:-3.14 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])n1cc(C)c(=O)[nH]c1=O GYOZYWVXFNDGLU-XLPZGREQSA-L HMDB01227 109366 17013;10529;14092;15246;45759;45762;45772;45926;46013;46036;47711;63549;46960;63528;26999 InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-2/t6-,7+,8+/m0/s1 C00364 dtmp TMP cpd00299 MNXM234 dump dUMP C9H11N2O8P 307 ModelSEED -2 1 0 null 0 -357.93 1.79821 19:6.77;14:14.23;18:1.78;7:9.41 7:-5.7;5:-3.67;14:-3.14;1:-6.59 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])n1ccc(=O)[nH]c1=O JSRLJPSBLDHEIO-SHYZEUOFSA-L HMDB01409 109382;500742 17622;10532;14094;19263;42245;46286;46288;47722;246422 InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/p-2/t5-,6+,8+/m0/s1 C00365 dump DUMP cpd00300 MNXM441 urate Urate C5H4N4O3 168 ModelSEED 0 1 0 null 0 -90.93 3.2352 9:13.21;3:15.74;4:9.77;6:7.67 9:-5.85;4:-1.62;3:-1.48;6:-4.68 null null null Oc1[n-]c2nc(=O)[nH]c2c(n1)O LEHOTFFKMJEONL-UHFFFAOYSA-N HMDB00289 30034;429056 17775;46455;9885;27216;27226;30848;15290;46811;46814;46817;46818;46820;46821;46822;46823;46824;46825;46826;49051 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) C00366 urate CPD-15041;CPD-15332;URATE cpd00301 MNXM82761 Sterol Sterol C17H28O 248 ModelSEED 0 1 0 null 0 10.74 5.29242 18:18.31 18:-1.35 null null null O[CH]1CC[CH]2[CH](C1)CC[CH]1[CH]2CC[CH]2[CH]1CCC2 HMDB60512 265781;265784 15889;13688;15114;26771;9266 C00370 Sterols cpd00302 MNXM2650 Zeatin Zeatin C10H13N5O 219 ModelSEED 0 1 0 null 0 73.9 2.80623 5:9.87;16:15.1 4:-3.02;16:-2.76;6:-8.79;7:4.03 null null null OC/C(=C/CNc1ncnc2c1[nH]cn2)/C UZKQTCBAMSWPJD-FARCUNLSSA-N HMDB12204 15333;16522;10107;12882;27359;46570;12800;46569 InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ C00371;C15545 CPD-4210;CPD-4441 cpd00303 MNXM119485 Elastin Elastin C27H48N6O6 552 ModelSEED 0 1 0 null 0 -161.08 3.84782 10:15.58;20:15.41;12:14.49;24:14.95;33:15.86 33:-4.04;12:-4.44;1:-5.13;24:-4.5;20:-4.13;10:-0.5 null null null CC[C@@H]([C@@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC)C(C)C)NC(=O)[C@@H](NC(=O)C)CC(C)C)C 2161232;9150519;9216816;9291022;9363045;9426955;9479615 4767 C00373 cpd00304 MNXM425 Retinal Retinal C20H28O 284 ModelSEED 0 1 0 null 0 78.83 2.67757 18:16.08 21:-4.06 null null null O=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C NCYCYZXNIZJOKI-OVSJKPMPSA-N HMDB01358 2466098;5623648;975622 15035;17898;12776;22348;8814 InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ C00376 retinal RETINAL cpd00305 MNXM161565 thm Thiamin C12H17N4OS 265 ModelSEED 1 1 0 null 0 52.18 2.5652 16:15.61 15:5.54;8:-8.93;16:-2.53;13:-2.15 null null null OCCc1sc[n+](c1C)Cc1cnc(nc1N)C MYVIATVLJGTBFV-UHFFFAOYSA-M 33283 InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1 thm cpd00306 MNXM510 xylt Xylitol C5H12O5 152 ModelSEED 0 1 0 null 0 -189.02 0.79901 10:15.58;8:14.84;9:16.15;6:13.1;4:14.01 4:-3.49;10:-2.9;9:-2.9;8:-3.36;6:-3.36 null null null OC[C@H]([C@@H]([C@H](CO)O)O)O HEBKCHPVOIAQTA-SCDXWVJYSA-N 5660033 17151;10078;15328;253147;27339;46522;60939 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+ C00379 xylt XYLITOL cpd00307 MNXM761 csn Cytosine C4H5N3O 111 ModelSEED 0 1 0 null 0 -8.68 1.38371 6:8.98 1:3.76;6:-4.25;5:-7.72 null null null Nc1cc[nH]c(=O)n1 OPTASPLRGRRNAP-UHFFFAOYSA-N HMDB00630 16040;14066;23531;4072;41732 InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) C00380 csn CYTOSINE cpd00308 MNXM477 maln Malonate C3H2O4 102 ModelSEED -2 1 0 null 0 -164.58 0.238732 5:5.92;1:2.43 null null null [O-]C(=O)CC(=O)[O-] OFOBLEOULBTSOW-UHFFFAOYSA-L HMDB00691 15792;14563;25130;44151;30794;25132;44060;6660;30795 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2 C00383 malon MALONATE cpd00309 MNXM174 xan Xanthine C5H4N4O2 152 ModelSEED 0 1 0 null 0 -27.73 2.67091 3:8.02;6:11.14 3:-2.12;4:1.72 null null null O=c1[nH]c(=O)c2c([nH]1)[nH]cn2 LRFVTYWOQMYALW-UHFFFAOYSA-N HMDB00292 30064 15318;17712;10059;27317;46377;48517 InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) C00385 xan XANTHINE cpd00310 MNXM1419 Carnosine Carnosine C9H14N4O3 226 ModelSEED 0 1 0 null 0 -74.59 1.32734 3:15.99;13:13.1;7:2.86 10:6.55;3:-4.55;16:9.13 null null null [NH3+]CCC(=O)N[C@H](C(=O)[O-])Cc1nc[nH]c1 CQOVPNPJLQNMDC-ZETCQYMHSA-N HMDB00033 6786250 15727;13948;23040;3428;57485;66874 InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 C00386 CARNOSINE cpd00311 MNXM401 gsn Guanosine C10H13N5O5 283 ModelSEED 0 1 0 null 0 -95.8 2.75027 19:14.16;12:10.16;20:14.95;17:12.87 19:-3.51;17:-3.66;4:-0.96;7:2.86;12:-4.25;20:-2.9 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)[nH]c2=O NYHBQMYGNKIUIF-UUOKFMHZSA-N HMDB00133 16750;14375;24444;42840;42847;42853;471737;5564 InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 C00387 gsn GUANOSINE cpd00312 MNXM635 hista Histamine C5H10N3 112 ModelSEED 1 1 0 null 0 34.01 1.12642 3:14.46 4:6.24;8:9.58 null null null C(c1c[nH]cn1)C[NH3+] NTYJJOPFIAHURM-UHFFFAOYSA-O HMDB00870;HMDB60263 175992;390899 18295;14401;24596;43187;817;58432 InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)/p+1 C00388 hista HISTAMINE cpd00313 MNXM620 quc Quercetin C15H9O7 301 ModelSEED -1 1 0 null 0 -177.08 2.71708 22:8.89;21:12.59;15:7.47;13:4.55;10:11.48 13:-7.37;8:-8.55;22:-6.74;21:-6.32;15:-7.05;10:-3.85 null null null C3(/C=C(C(/O)=C\C(\C1(\OC2(/C=C(/C=C(C(\C(=O)C(/[O-])=1)=2)/O)/O)))=3)/O) REFJWTPEDVJJIY-UHFFFAOYSA-M HMDB05794 16243 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H/p-1 C00389 quc CPD-520 cpd00314 MNXM615 mnl D-Mannitol C6H14O6 182 ModelSEED 0 1 0 null 0 -225.44 0.98839 6:15.06;10:13.67;11:16.18;4:12.93;12:15.65;8:14.4 6:-3.49;4:-3.49;11:-2.9;12:-2.9;8:-3.36;10:-3.36 null null null OC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O FBPFZTCFMRRESA-KVTDHHQDSA-N HMDB00765;HMDB01363 16899;12996;130180;21050;44192;6686;29864;14574;25163 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 C00392 mnl MANNITOL cpd00315 MNXM90088 GDP-glucose GDP-glucose C16H23N5O16P2 603 ModelSEED -2 1 0 null 0 -673.08 3.70081 37:14.24;23:2.35;14:13.19;15:10.16;27:1.66;34:12.56 9:3.01;34:-3.74;37:-3.51;14:-3.66;15:-4.25;6:-1.18 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[CH]([C@@H]([C@@H]2O)O)n2cnc3c2nc(N)[nH]c3=O)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O)O MVMSCBBUIHUTGJ-LRJDVEEWSA-L HMDB03351 29062;13337;21166;62230;62254 InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/p-2/t4-,5-,7-,8-,9+,10-,11-,14-,15-/m1/s1 C00394 GDP-D-GLUCOSE cpd00316 MNXM4796 Pyrimidine Pyrimidine C4H4N2 80 ModelSEED 0 1 0 null 0 40.23 1.6725 5:-4.4;4:1.58 null null null c1ccncn1 CZPWVGJYEJSRLH-UHFFFAOYSA-N HMDB03361 16898;14982;44847;8675 InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H C00396 PYRIMIDINE-RING cpd00317 MNXM95926 Tobramycin Tobramycin C18H42N5O9 472 ModelSEED 5 1 0 null 0 -280.99 3.83367 11:12.91;9:14.03;21:13.46 20:9.83;30:9.26;32:7.75;19:8.4;9:-3.36;10:8.83 null null null [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)[NH3+])O)[NH3+])[C@@H](C[C@@H]1O)[NH3+] NLVFBUXFDBBNBW-PBSUHMDJSA-S HMDB14822 28864;19849;45933;9610;73678 InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/p+5/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 C00397 CPD-14154 cpd00318 MNXM806 Tryptamine Tryptamine C10H13N2 161 ModelSEED 1 1 0 null 0 54.64 1.57496 5:17.17 12:9.73;3:-4.3 null null null [NH3+]CCc1c[nH]c2c1cccc2 APJYDQYYACXCRM-UHFFFAOYSA-O HMDB00303;HMDB60064 16765;15274;27161;46157;9767;57887 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2/p+1 C00398 trypta TRYPTAMINE cpd00319 MNXM1346 L-Menthol L-Menthol C10H20O 156 ModelSEED 0 1 0 null 0 -23.31 1.05603 6:19.55 6:-0.81 null null null C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C NOOLISFMXDJSKH-KXUCPTDWSA-N HMDB03352 15409;101;10779;18493 InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1 C00400 --MENTHOL cpd00320 MNXM974 cll_345 D-Aspartate C4H6NO4 132 ModelSEED -1 1 0 null 0 -165.75 0.3447 6:1.7;8:5.11 4:9.61 null null null [O-]C(=O)C[C@H](C(=O)[O-])[NH3+] CKLJMWTZIZZHCS-UWTATZPHSA-M HMDB06483 17364;20920;4108;29990;12918;20919;29994 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m1/s1 C00402 asp__D CPD-302 cpd00321 MNXM406 ferulcoa Feruloyl-CoA C31H40N7O19P3S 940 ModelSEED -4 1 0 null 0 -795.66 3.77736 26:2.01;22:1.46;30:2.62;60:9.89;21:6.72 9:-3.48;17:3.94;8:-9.18;60:-5.09 null null null COc1cc(/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)([O-])[O-])O)n2cnc3c2ncnc3N)[O-])[O-])(C)C)O)ccc1O GBXZVJQQDAJGSO-NBXNMEGSSA-J 14261;15511;12881;24033;5047;57276;87305 InChI=1S/C31H44N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,39,42-43H,8-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/b7-5+/t20-,24-,25-,26+,30-/m1/s1 C00406 ferulcoa FERULOYL-COA cpd00322 MNXM231 ile-L L-Isoleucine C6H13NO2 131 ModelSEED 0 1 0 null 0 -84.87 0.446773 7:2.79 4:9.59 null null null CC[C@@H]([C@@H](C(=O)[O-])[NH3+])C AGPKZVBTJJNPAG-WHFBIAKZSA-N HMDB00172 113537;30102 17191;13127;21344;43290;43342;43366;6255;24898;32604;32605;32612;32613;58045 InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 C00407 ile__L ILE cpd00323 MNXM684 Lpipecol L-Pipecolate C6H11NO2 128 ModelSEED 0 1 0 null 0 -59.36 1.1481 7:2.06 3:10.39 null null null [O-]C(=O)[C@@H]1CCCC[NH2+]1 HXEACLLIILLPRG-YFKPBYRVSA-N HMDB00716 5693325 30633;13153;18796;30913;18797;6284;61185 InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 C00408 Lpipecol L-PIPECOLATE cpd00324 MNXM652 ch4s Methanethiol CH4S 48 ModelSEED 0 1 0 null 0 -4.394 0.645273 2:10.34 2:-9.44 null null null CS LSDPWZHWYPCBBB-UHFFFAOYSA-N HMDB03227 16007;14586;25225;6814 InChI=1S/CH4S/c1-2/h2H,1H3 C00409 ch4s CPD-7671 cpd00325 MNXM307 Progesterone Progesterone C21H30O2 314 ModelSEED 0 1 0 null 0 -15.54 6.87738 22:19.32 23:-7.36;21:-4.82 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C RJKFOVLPORLFTN-LEKSSAKUSA-N HMDB01830 193055 17026;14896;18798;26269;28589;439;45786;8453 InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 C00410 PROGESTERONE cpd00326 MNXM953 Sinapoyl-CoA Sinapoyl-CoA C32H42N7O20P3S 970 ModelSEED -4 1 0 null 0 -820.49 3.92887 59:9.32;26:2.01;23:1.46;30:2.62;22:6.72 59:-5.42;9:-3.48;17:3.94;8:-9.18 null null null COc1cc(/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)([O-])[O-])O)n2cnc3c2ncnc3N)[O-])[O-])(C)C)O)cc(c1O)OC RBFUWESMWRUGFY-GSNIOFLCSA-J 15540;15087;26686;9155;57393 InChI=1S/C32H46N7O20P3S/c1-32(2,27(44)30(45)35-8-7-21(40)34-9-10-63-22(41)6-5-17-11-18(53-3)24(42)19(12-17)54-4)14-56-62(51,52)59-61(49,50)55-13-20-26(58-60(46,47)48)25(43)31(57-20)39-16-38-23-28(33)36-15-37-29(23)39/h5-6,11-12,15-16,20,25-27,31,42-44H,7-10,13-14H2,1-4H3,(H,34,40)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/p-4/b6-5+/t20-,25-,26-,27+,31-/m1/s1 C00411 SINAPOYL-COA cpd00327 MNXM272 stcoa strcoa C39H66N7O17P3S 1030 ModelSEED -4 1 0 null 0 -759.91 3.99319 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O SIARJEKBADXQJG-LFZQUHGESA-J HMDB01114 428139 15541;15107;26754;9256;57394 InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/t28-,32-,33-,34+,38-/m1/s1 C00412 stcoa;strcoa STEAROYL-COA cpd00328 MNXM1091 Stmyn Streptomycin C21H42N7O12 584 ModelSEED 3 1 0 null 0 -354.02 4.90989 9:11.95 39:8;35:11.28;9:-4.19;37:10.68;21:-3.14;33:-1.98 null null null OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]3NC(=[NH2+])N)O)NC(=[NH2+])N)O[C@H]([C@]2(O)C=O)C)[C@H]([C@@H]([C@H]1O)O)[NH2+]C UCSJYZPVAKXKNQ-HZYVHMACSA-Q HMDB15214 17076;15119;26784;45745;9284;58007 InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/p+3/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 C00413 Stmyn STREPTOMYCIN cpd00329 MNXM835 Cyclohexanone Cyclohexanone C6H10O 98 ModelSEED 0 1 0 null 0 -14.2 1.26905 4:-7.35 null null null O=C1CCCCC1 JHIVVAPYMSGYDF-UHFFFAOYSA-N HMDB03315 17854;14052;23481;4014;41770 InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2 C00414 CYCLOHEXANONE cpd00330 MNXM281 dhf Dihydrofolate C19H19N7O6 441 ModelSEED -2 1 0 null 0 -109.12 3.01016 28:1.92;14:18.43;22:15.89;10:10.63;31:4.12 10:-4.24;14:2.92;12:-6.32;22:-3.58;5:-1.05;4:3.52 null null null [O-]C(=O)CC[C@@H](C(=O)[O-])NC(=O)c1ccc(cc1)NCC1=Nc2c(NC1)nc([nH]c2=O)N OZRNSSUDZOLUSN-LBPRGKRZSA-L HMDB01056 73604 15633;12245;14150;20768;42000;4564;57451 InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/p-2/t12-/m0/s1 C00415 dhf DIHYDROFOLATE cpd00331 MNXM813 acon-C cis-Aconitate C6H3O6 171 ModelSEED -3 1 0 null 0 -222.28 0.750199 11:5.54;7:2.11;9:3.73 null null null [O-]C(=O)C/C(=C/C(=O)[O-])/C(=O)[O-] GTZCVFVGUGFEME-IWQZZHSRSA-K HMDB00072;HMDB00461 16383;12798;23306;32805;10482;23308 InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1- C00417 acon_C CIS-ACONITATE cpd00332 MNXM333 mev-R Mevalonic acid C6H11O4 147 ModelSEED -1 1 0 null 0 -157.77 0.495873 7:4.38;10:16.03;6:15 6:-2.86;10:-2.4 null null null OCC[C@](CC(=O)[O-])(O)C KJTLQQUUPVSXIM-ZCFIWIBFSA-M HMDB00227;HMDB59629 191424 17710;18691;345;25350;25351;36464;11005;18690;43870 InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/t6-/m1/s1 C00418 mev__R MEVALONATE cpd00333 MNXM438 cinnm (E)-Cinnamate C9H7O2 147 ModelSEED -1 1 0 null 0 -32.27 1.0401 1:4.51 null null null [O-]C(=O)/C=C/c1ccccc1 WBYWAXJHAXSJNI-VOTSOKGWSA-M HMDB00567;HMDB00930 15669;10955;12871;12879;27072;23248;27386;23250;3710;35697;10720;27073;45845;35699;35700 InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1/b7-6+ C00423;C10438 cinnm CPD-674 cpd00334 MNXM2387 lald-L L-Lactaldehyde C3H6O2 74 ModelSEED 0 1 0 null 0 -70.47 0.279396 4:14.28 5:-7.58;4:-3.11 null null null C[C@@H](C=O)O BSABBBMNWQWLLU-VKHMYHEASA-N HMDB03052 18041;11064;13130;18782;421;18419;11015;24994;6349 InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m0/s1 C00424;C05999 lald__L LACTALD cpd00335 MNXM250 Dehydroascorbate Dehydroascorbate C6H5O6 174 ModelSEED -1 1 0 null 0 -197.74 1.1116 12:15.9;1:1.5;11:13.37 11:-3.4;12:-2.9;7:-8.01 null null null OC[C@@H]([C-]1OC(=O)C(=O)C1=O)O OESHPIGALOBJLM-REOHCLBHSA-N HMDB01264;HMDB62706 198827;198852;351599 17242;14108;23592;4358;27956;21279;21280;6210;58070;58539 InChI=1S/C6H5O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,7-8H,1H2/q-1/t2-/m0/s1 C05422 dhdascb L-DEHYDRO-ASCORBATE cpd00336 MNXM262 Prostaglandin H2 Prostaglandin H2 C20H31O5 351 ModelSEED -1 1 0 null 0 10000000 10000000 23:4.36;16:17.68 8:-7.47;16:-1.63 null null null CCCCC[C@@H](/C=C/[C@H]1[C@H]2OO[C@@H]([C@@H]1C/C=C\CCCC(=O)[O-])C2)O YIBNHAJFJUQSRA-YNNPMVKQSA-M HMDB01381 265283;30138 15554;10914;14909;26330;8520;57405 InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 C00427 PROSTAGLANDIN-H2 cpd00337 MNXM506 56dura Hydrouracil C4H6N2O2 114 ModelSEED 0 1 0 null 0 -70.08 1.48378 1:11.43;6:18.6 1:-5.61;6:-0.59 null null null O=C1CCNC(=O)N1 OIVLITBTBDPEFK-UHFFFAOYSA-N HMDB00076 73584 15901;12078;19360;1999;20511;28622;42107;921 InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8) C00429 56dura DI-H-URACIL cpd00338 MNXM405 5aop 5-Aminolevulinate C5H9NO3 131 ModelSEED 0 1 0 null 0 -112.89 0.390534 8:4.05;3:17.16 4:-7.91;6:7.84 null null null [O-]C(=O)CCC(=O)C[NH3+] ZGXJTSGNIOSYLO-UHFFFAOYSA-N HMDB01149 189466;189489 12109;132970;17549;2034;20547;356416 InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9) C00430 5aop 5-AMINO-LEVULINATE cpd00339 MNXM792 5aptn 5-Aminopentanoate C5H11NO2 117 ModelSEED 0 1 0 null 0 -82.87 0.417227 5:4.65 8:10.21 null null null [NH3+]CCCCC(=O)[O-] JJMDCOVWQOJGCB-UHFFFAOYSA-N HMDB03355 15887;12111;2037;20549;41853;356010;86394 InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) C00431 5aptn 5-AMINOPENTANOATE cpd00340 MNXM770 25dop 2,5-Dioxopentanoate C5H5O4 129 ModelSEED -1 1 0 null 0 -136.2 0.368702 7:13.03;5:2.88 4:-9.68;9:-6.95 null null null O=CCCC(=O)C(=O)[O-] VHKNBDIQDAXGBL-UHFFFAOYSA-M HMDB60365 17415;11454;19385;938;58136 InChI=1S/C5H6O4/c6-3-1-2-4(7)5(8)9/h3H,1-2H2,(H,8,9)/p-1 C00433 CPD-654 cpd00341 MNXM1243 cbmps N-Carbamoylputrescine C5H14N3O 132 ModelSEED 1 1 0 null 0 -44.23 1.02633 2:15.97;6:16.46 6:-5.82;2:-0.34;9:9.9 null null null [NH3+]CCCCNC(=O)N YANFYYGANIYHGI-UHFFFAOYSA-O HMDB33458 17902;12497;12594;21691;7258;58318 InChI=1S/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)/p+1 C00436 Ncbmpts CPD-597 cpd00342 MNXM817 acorn N-Acetylornithine C7H14N2O3 174 ModelSEED 0 1 0 null 0 -115.26 0.757717 6:3.32;2:15.84 2:-4.36;12:9.9 null null null [O-]C(=O)[C@@H](NC(=O)C)CCC[NH3+] JRLGPAXAGHMNOL-LURJTMIESA-N HMDB03357;HMDB06489 16543;12634;21814;40771;7368;57805 InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 C00437 acorn N-ALPHA-ACETYLORNITHINE cpd00343 MNXM465 cbasp N-Carbamoyl-L-aspartate C5H6N2O5 174 ModelSEED -2 1 0 null 0 -203.96 0.985903 9:5.25;7:2.84;3:14.73 3:-0.36 null null null [O-]C(=O)C[C@@H](C(=O)[O-])NC(=O)N HLKXYZVTANABHZ-REOHCLBHSA-L HMDB00828 111628 15859;12496;21688;44316;7257;32814;12593;21687 InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/p-2/t2-/m0/s1 C00438 cbasp CARBAMYUL-L-ASPARTATE cpd00344 MNXM496 forglu N-Formimino-L-glutamate C6H9N2O4 173 ModelSEED -1 1 0 null 0 -157.18 1.48196 7:2.48;11:3.92 3:-9.73;10:10.88 null null null [O-]C(=O)[C@@H](NC=[NH2+])CCC(=O)[O-] NRXIKWMTVXPVEF-BYPYZUCNSA-M HMDB00854 30158 18327;12502;21705;58928;7274 InChI=1S/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/p-1/t4-/m0/s1 C00439 forglu N-FORMIMINO-L-GLUTAMATE cpd00345 MNXM318 5mthf 5-Methyltetrahydrofolate C20H23N7O6 457 ModelSEED -2 1 0 null 0 -101.7 2.85054 11:10.81;32:3.21;23:15.9;29:2.49 4:4.7;23:-3.58;11:-3.13;15:3.96;13:-6.03;5:0.58 null null null [O-]C(=O)CC[C@@H](C(=O)[O-])NC(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1C)c(=O)[nH]c(n2)N ZNOVTXRBGFNYRX-STQMWFEESA-L HMDB01396 200665;200709 136009;15641;12146;2097;18608;20612 InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/p-2/t12-,13-/m0/s1 C00440 5mthf 5-METHYL-THF cpd00346 MNXM361 aspsa L-Aspartate4-semialdehyde C4H7NO3 117 ModelSEED 0 1 0 null 0 -113.05 0.329774 2:14.31;6:1.95 4:8.78;8:-7.48 null null null O=CC[C@@H](C(=O)[O-])[NH3+] HOSWPDPVFBCLSY-VKHMYHEASA-N HMDB12249 13086;18051;13087;21245;6194;537519;40847 InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1 C00441 aspsa L-ASPARTATE-SEMIALDEHYDE cpd00347 MNXM511 methf 5-10-Methenyltetrahydrofolate C20H20N7O6 454 ModelSEED -1 1 0 null 0 -97 3.11793 32:3.68;23:15.56;12:10.22;29:2.52 18:-6.04;23:-3.64;11:1.29;12:-5.02 null null null [O-]C(=O)CC[C@@H](C(=O)[O-])NC(=O)c1ccc(cc1)[N+]1=CN2[CH](C1)CNc1c2c(=O)[nH]c(n1)N MEANFMOQMXYMCT-OLZOCXBDSA-M HMDB01354;HMDB62623 6801458 15638;12068;12069;1987;57455 InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p-1/t12-,13+/m1/s1 C00445 methf 5-10-METHENYL-THF cpd00348 MNXM336 gal1p D-Galactose 1-phosphate C6H11O9P 259 ModelSEED -2 1 0 null 0 -430.78 1.50566 13:6.52;12:1.48;16:15.2;11:14.6;7:12.66;15:13.54 7:-3.74;11:-3.51;15:-3.49;16:-2.9;2:-4.13 null null null OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@H]1O)O)O HXXFSFRBOHSIMQ-FPRJBGLDSA-L HMDB00645;HMDB03359;HMDB62705 30170 17973;10232;12305;12306;22374;42878;37480;20957;4140;59011;58336 InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6-/m1/s1 C00446;C03384 gal1p GALACTOSE-1P cpd00349 MNXM1294 s17bp Sedoheptulose 1,7-bisphosphate C7H12O13P2 368 ModelSEED -4 1 0 null 0 -678.84 0.89046 11:13.35;21:6.45;4:7.05;15:12.5;3:2.06;20:1.45 15:-3.82;11:-3.49;9:-3.37;13:-3.52 null null null O[C@@H]([C@H]([C@@H](C(=O)COP(=O)([O-])[O-])O)O)[C@@H](COP(=O)([O-])[O-])O OKHXOUGRECCASI-SHUUEZRQSA-J HMDB60274 17969;15072;26620;9081;58335 InChI=1S/C7H16O13P2/c8-3(1-19-21(13,14)15)5(10)7(12)6(11)4(9)2-20-22(16,17)18/h3,5-8,10-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/p-4/t3-,5-,6-,7-/m1/s1 C00447 s17bp D-SEDOHEPTULOSE-1-7-P2 cpd00350 MNXM34 frdp Farnesyldiphosphate C15H26O7P2 380 ModelSEED -2 1 0 null 0 -383 1.53205 14:7.12;13:1.72;7:2.5 null null null C/C(=C\COP(=O)(OP(=O)(O)[O-])[O-])/CC/C=C(/CCC=C(C)C)\C VWFJDQUYCIWHTN-YFVJMOTDSA-K HMDB00961;HMDB04201 191385;2162257;4419987 17407;10700;11488;11491;12854;12874;19789;42496;175763;50277;14231;24016 InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9+,15-11+ C00448 frdp FARNESYL-PP cpd00351 MNXM384 saccrp-L Saccharopine C11H19N2O6 275 ModelSEED -1 1 0 null 0 -229.72 1.15346 18:2.38;7:1.44;11:4.47 17:9.51;3:10.89 null null null [O-]C(=O)CC[C@@H](C(=O)[O-])[NH2+]CCCC[C@@H](C(=O)[O-])[NH3+] ZDGJAHTZVHVLOT-YUMQZZPRSA-M HMDB00279;HMDB62698 30176 16927;12660;21861;45721;7406;57951 InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/p-1/t7-,8-/m0/s1 C00449 saccrp__L SACCHAROPINE cpd00352 MNXM748 thp2c delta1-Piperideine-6-L-carboxylate C6H8NO2 126 ModelSEED -1 1 0 null 0 -56.09 1.01049 7:2 3:6.22 null null null [O-]C(=O)[C@@H]1CCCC=N1 CSDPVAKVEWETFG-YFKPBYRVSA-M HMDB12130;HMDB59657;HMDB62589 6783877 16987;11409;19295;49014;49015;682;865;58769;61447 InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/p-1/t5-/m0/s1 C00450 thp2c CPD-7682 cpd00353 MNXM162 D-threo-Isocitric acid D-threo-Isocitric acid C6H5O7 189 ModelSEED -3 1 0 null 0 -279.02 0.477608 8:3.75;6:14.02;10:2.95;12:5.15 6:-3.88 null null null [O-]C(=O)C[C@@H]([C@H](C(=O)[O-])O)C(=O)[O-] ODBLHEXUDAPZAU-ZAFYKAAXSA-K HMDB01874 29938;389545;389548 151;15562;10827;18510 InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4+/m0/s1 C00451 THREO-DS-ISO-CITRATE cpd00354 MNXM96055 NDP NDP C5H9O10P2R 292 ModelSEED -2 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(O)[O-])[O-] 8870906 16862;13401;13662;14675;18181;25606;7428;7652;57930 C00454 Nucleoside-Diphosphates cpd00355 MNXM355 nmn Nicotinamide ribonucleotide C11H14N2O8P 334 ModelSEED -1 1 0 null 0 -337.74 2.01206 22:6.77;9:12.35;13:14.06;17:11.57;20:1.78 9:-3.98;17:-1.17;3:-4.83;13:-3.55 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1[n+]1cccc(c1)C(=O)N)COP(=O)([O-])[O-] DAYLJWODMCOQEW-TURQNECASA-M HMDB00229;HMDB59645 549282;8869353;8940067 14648;14649;16171;10433;12397;13409;14646;14647;18201;22850;25522;7557 InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p-1/t7-,8-,9-,11-/m1/s1 C00455 nmn NICOTINAMIDE_NUCLEOTIDE cpd00356 MNXM360 dctp dCTP C9H13N3O13P3 464 ModelSEED -3 1 0 null 0 -721.54 1.84804 19:2.78;23:0.84;14:14.21;26:1.78;27:7.72 15:-7.29;14:-3.14;7:3.42;5:-4.15 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])n1ccc(nc1=O)N RGWHQCVHVJXOKC-SHYZEUOFSA-J HMDB00998 16311;10494;14072;19243;57724;61481 InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/p-4/t5-,6+,8+/m0/s1 C00458 dctp DCTP cpd00357 MNXM394 dttp TTP C10H14N2O14P3 479 ModelSEED -3 1 0 null 0 -774.34 1.78283 20:3;9:9.37;27:1.83;24:0.85;28:7.71;13:14.22 9:-5.74;2:-6.65;3:-3.67;13:-3.14 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])n1cc(C)c(=O)[nH]c1=O NHVNXKFIZYSCEB-XLPZGREQSA-J HMDB01342 18077;10530;14093;27000;46175;37568;58370 InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/p-4/t6-,7+,8+/m0/s1 C00459 dttp TTP cpd00358 MNXM452 dutp dUTP C9H12N2O14P3 465 ModelSEED -3 1 0 null 0 -773.93 1.81469 19:3;26:1.83;23:0.85;7:9.41;27:7.71;14:14.22 7:-5.7;5:-3.67;14:-3.14;1:-6.59 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])n1ccc(=O)[nH]c1=O AHCYMLUZIRLXAA-SHYZEUOFSA-J HMDB01191 500739 17625;10533;14095;19264;58212;61555 InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/p-4/t5-,6+,8+/m0/s1 C00460 dutp DUTP cpd00359 MNXM377 indole indol C8H7N 117 ModelSEED 0 1 0 null 0 54.41 1.59304 5:16.44 3:-2.36 null null null c1ccc2c(c1)[nH]cc2 SIKJAQJRHWYJAI-UHFFFAOYSA-N HMDB00738 216547 16881;14444;24794;43537;5900;35579;35581 InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H C00463 indole INDOLE cpd00360 MNXM2342 purine Purine C5H4N4 120 ModelSEED 0 1 0 null 0 73.57 2.76325 3:9.31 5:2.76;8:0.97 null null null c1ncc2c(n1)[nH]cn2 KDCGOANMDULRCW-UHFFFAOYSA-N HMDB01366 17258;14968;8639;35584;35586;35588;35589 InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) C15587 purine PURINE;PURINE-RING cpd00361 MNXM1268 actn-R (R)-acetoin C4H8O2 88 ModelSEED 0 1 0 null 0 -72.12 0.345267 5:17.81;4:13.91 6:-7.87;4:-3.27 null null null CC(=O)[CH](O)C ROWKJAVDOGWPAT-UHFFFAOYSA-N HMDB03243 15688;11831;13707;22181;2397 InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3 C00466 ACETOIN cpd00362 MNXM327 Estrone Estrone C18H22O2 270 ModelSEED 0 1 0 null 0 -16.98 4.32493 10:19.96;20:10.33 20:-5.45;14:-7.48 null null null Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C DNXHEGUUPJUMQT-CBZIJGRNSA-N HMDB00145;HMDB04449 176575;193066;5696848 17263;14220;23971;4870 InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 C00468 estrone ESTRONE cpd00363 MNXM303 etoh Ethanol C2H6O 46 ModelSEED 0 1 0 null 0 -43.44 0.5 3:16.47 3:-2.16 null null null CCO LFQSCWFLJHTTHZ-UHFFFAOYSA-N HMDB00108 113748;30203 16236;14222;23978;30878;30880;42377;44594;4879;52092 InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 C00469 etoh ETOH cpd00364 MNXM769 Chinone Chinone C6H4O2 108 ModelSEED 0 1 0 null 0 -32.56 1.62365 2:16.46 4:-7.67 null null null O=C1C=CC(=O)C=C1 HMDB03364 132124;16509;12837;15009;18927;49820;8730 C00472 P-BENZOQUINONE cpd00365 MNXM162234 Retinol Retinol C20H30O 286 ModelSEED 0 1 0 null 0 70.9 2.66618 20:16.44 20:-2.17 null null null OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C FPIPGXGPPPQFEQ-OVSJKPMPSA-N HMDB00305 17336;12783;22349;8816;50211;15037;26538 InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ C00473;C17276 retinol CPD-13524;Retinols cpd00366 MNXM1820 Ribitol Ribitol C5H12O5 152 ModelSEED 0 1 0 null 0 -189.02 0.79901 10:15.58;8:14.84;9:16.15;6:13.1;4:14.01 4:-3.49;10:-2.9;9:-2.9;8:-3.36;6:-3.36 null null null OC[C@H]([C@H]([C@H](CO)O)O)O HEBKCHPVOIAQTA-ZXFHETKHSA-N HMDB00508 15963;15043;21074;26552;27854;4230;57591;8841 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- C00474 rbt RIBITOL cpd00367 MNXM338 Cytidine Cytidine C9H13N3O5 243 ModelSEED 0 1 0 null 0 -132.88 1.92951 16:14.96;9:12.95;14:14.2 17:-7.37;10:2.99;9:-3.6;14:-3.5;3:-4.25;16:-2.9 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N UHDGCWIWMRVCDJ-XVFCMESISA-N HMDB00089 17562;14063;23515;4053;41649;41686;41704;41709 InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 C00475 cytd CYTIDINE cpd00368 MNXM722858 D-Lyxose D-Lyxose C5H10O5 150 ModelSEED 0 1 0 null 0 -180.06 1.36935 8:14.07;10:11.62;4:15.14;6:13.13 6:-3.73;4:-3.51;10:-4.26;8:-3.37;9:-3.9 null null null O[C@@H]1CO[CH]([C@H]([C@H]1O)O)O PYMYPHUHKUWMLA-UOWFLXDJSA-N 16789;12995;21047;4204;57898;62318;82838 InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m1/s1 C00476 LYXOSE cpd00369 MNXM1149 Ecdysone Ecdysone C27H44O6 464 ModelSEED 0 1 0 null 0 -184.59 9.46581 28:14.12;4:17.66;7:13.52;27:15.26;33:15.75;25:14.77 33:-2.63;25:-3.09;28:-3.09;18:-6.03;7:-3.36;27:-2.83 null null null O[C@@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)C)CCC(O)(C)C UPEZCKBFRMILAV-JMZLNJERSA-N 16688;14205;23889;4741 InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1 C00477 ECDYSONE cpd00370 MNXM93542 cbs_422 Lichenan C6H9O5 161 ModelSEED -1 1 0 null 0 -157.6 1.57269 10:14.46;8:15.09;11:6.23;6:13.33 3:-6.43;6:-3.51;11:-6.64;10:-3.67;8:-2.9 null null null OC[C@@H]1OCC(=O)[C@@H]([C@H]1O)O CXKKSSKKIOZUNR-ZLUOBGJFSA-M InChI=1S/C6H10O5/c7-1-4-6(10)5(9)3(8)2-11-4/h2,4-10H,1H2/p-1/t4-,5-,6-/m0/s1 C00478 cpd00371 MNXM821 ppal Propanal C3H6O 58 ModelSEED 0 1 0 null 0 -32.43 0.215606 1:15.09 4:-6.94 null null null CCC=O NBBJYMSMWIIQGU-UHFFFAOYSA-N HMDB03366 17153;14898;26281;41359;45052;8468 InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3 C00479 ppal CPD-665 cpd00372 MNXM2277 Pyrazole Pyrazole C3H4N2 68 ModelSEED 0 1 0 null 0 33.78 1.22383 5:14.63 4:2.87 null null null c1ccn[nH]1 WTKZEGDFNFYCGP-UHFFFAOYSA-N 14973;17241;26408;45151;8658;30367;33140;38595;38596;38599;38600 InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5) C00481 PYRAZOLE cpd00373 MNXM1120 Sinapate Sinapate C11H11O5 223 ModelSEED -1 1 0 null 0 -121.41 1.69031 15:3.61;9:9.41 9:-5.42;10:-7.08;7:-6.35 null null null COc1cc(/C=C/C(=O)[O-])cc(c1O)OC PCMORTLOPMLEFB-ONEGZZNKSA-M HMDB32616 15714;26681;45676;9152;30023;15085;26680;77131 InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/p-1/b4-3+ C00482 SINAPATE cpd00374 MNXM603 tym Tyramine C8H12NO 138 ModelSEED 1 1 0 null 0 -10.89 0.894219 10:10.41 9:9.66;10:-5.45 null null null [NH3+]CCc1ccc(cc1)O DZGWFCGJZKJUFP-UHFFFAOYSA-O HMDB00306;HMDB62629 500606;5696181 15760;15276;27174;9799;327995 InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2/p+1 C00483 tym TYRAMINE cpd00375 MNXM152354 Arylamide Arylamide C7H6NOR 121 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)Nc1ccccc1 2862 C00484 cpd00376 MNXM534 Bilirubin Bilirubin C33H34N4O6 582 ModelSEED -2 1 0 null 0 -3.16 7.1632 43:4.63;30:11.05;11:18.42;4:17.41;21:10.45;27:4.03 21:-0.41;30:-0.41 null null null C=CC1=C(C)/C(=C/c2[nH]c(c(c2C)CCC(=O)[O-])Cc2[nH]c(c(c2CCC(=O)[O-])C)/C=C/2\NC(=O)C(=C2C=C)C)/NC1=O BPYKTIZUTYGOLE-IFADSCNNSA-L HMDB00054 159151;189386 16990;13898;22870;3099;57977 InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b26-13-,27-14- C00486 bilirub BILIRUBIN cpd00378 MNXM1231 frmd Formamide CH3NO 45 ModelSEED 0 1 0 null 0 -28.36 0.369401 2:16.67 2:-1.14 null null null NC=O ZHNUHDYFZUAESO-UHFFFAOYSA-N HMDB01536 16397;14275;24078;40895;5143;48431 InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3) C00488 frmd FORMAMIDE cpd00379 MNXM1021 glutar Glutarate C5H6O4 130 ModelSEED -2 1 0 null 0 -161.34 0.344476 3:3.76;8:4.56 null null null [O-]C(=O)CCCC(=O)[O-] JFCQEDHGNNZCLN-UHFFFAOYSA-L HMDB00661 17859;24330;43097;5434;24329;30921;14322;24327;35907;30922;35906 InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/p-2 C00489 glutar GLUTARATE cpd00380 MNXM1747 itacon Itaconate C5H4O4 128 ModelSEED -2 1 0 null 0 -143.56 0.605948 6:4.49;8:3.65 null null null [O-]C(=O)CC(=C)C(=O)[O-] LVHBHZANLOWSRM-UHFFFAOYSA-L HMDB02092 17240;14484;24932;30838;24933;6074 InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)/p-2 C00490 itacon ITACONATE cpd00381 MNXM927 L-Cystine L-Cystine C6H12N2O4S2 240 ModelSEED 0 1 0 null 0 -159.61 1.32944 13:2.27;6:1.56 4:9.34;12:8.74 null null null [NH3+][C@H](C(=O)[O-])CSSC[C@@H](C(=O)[O-])[NH3+] LEVWYRKDKASIDU-IMJSIDKUSA-N HMDB00192 16283;13097;21278;6209;35491;63163 InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 C00491 cysi__L CYSTINE cpd00382 MNXM621 raffin Melitose C18H32O16 504 ModelSEED 0 1 0 null 0 -536.13 4.25369 23:13.35;29:12.95;14:14.21;17:12.58;33:13.74;9:12.13 29:-3.74;32:-3.51;21:-3.51;33:-3.49;23:-3.49;14:-3.52 null null null OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O MUPFEKGTMRGPLJ-ZQSKZDJDSA-N HMDB03213 16634;15015;26521;49843;8771 InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 C00492 raffin CPD-1099 cpd00383 MNXM602 skm Shikimate C7H9O5 173 ModelSEED -1 1 0 null 0 -171.29 0.954259 10:15.41;11:14.49;7:4.1;12:13.29 12:-3.47;11:-3.28;10:-3.13 null null null O[C@@H]1CC(=C[C@H]([C@H]1O)O)C(=O)[O-] JXOHGGNKMLTUBP-HSUXUTPPSA-M HMDB03070 964932 16119;26662;26664;45740;9133;36208;15083;26663 InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/p-1/t4-,5-,6-/m1/s1 C00493 skm SHIKIMATE cpd00384 MNXM130654 Sisomicin Sisomicin C19H42N5O7 452 ModelSEED 5 1 0 null 0 -183.56 3.33931 31:14.12;8:13.5;17:12.92 29:7.79;25:8.97;31:-3.29;6:8.54;14:9.88;22:9.37 null null null [NH3+]CC1=CC[C@H]([C@H](O1)O[C@@H]1[C@@H]([NH3+])C[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@]([C@@H]([C@H]1O)[NH2+]C)(C)O)[NH3+])[NH3+] URWAJWIAIPFPJE-YFMIWBNJSA-S 9169 InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/p+5/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1 C00494 CPD-15230 cpd00385 MNXM2287 Sulochrin Sulochrin C17H16O7 332 ModelSEED 0 1 0 null 0 -191.68 2.78169 17:7.17;21:9.62;19:7.85 10:-8.4;21:-6.26;19:-6.26;17:-6.53;8:-6.44;13:-7.13 null null null COc1cc(O)cc(c1C(=O)c1c(O)cc(cc1O)C)C(=O)OC YJRLSCDUYLRBIZ-UHFFFAOYSA-M 16159;15142;26838;9353;77639 InChI=1S/C17H16O7/c1-8-4-11(19)15(12(20)5-8)16(21)14-10(17(22)24-3)6-9(18)7-13(14)23-2/h4-7,18-20H,1-3H3/p-1 C00495 SULOCHRIN cpd00386 MNXM1608 mal-D D-Malate C4H4O5 132 ModelSEED -2 1 0 null 0 -201 0.310287 5:3.2;7:5.13;9:14.27 9:-3.77 null null null [O-]C(=O)C[C@H](C(=O)[O-])O BJEPYKJPYRNKOW-UWTATZPHSA-L HMDB31518 15588;11002;18685;30796;18686;342;42060;44073 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m1/s1 C00497 mal__D CPD-660 cpd00387 MNXM561 adpglc ADPglucose C16H23N5O15P2 587 ModelSEED -2 1 0 null 0 -622.63 3.92265 36:14.24;22:2.46;26:1.68;14:13.18;33:12.56 33:-3.74;36:-3.51;14:-3.66;9:-3.48;15:3.94;6:-9.18 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O)O WFPZSXYXPSUOPY-ROYWQJLOSA-L HMDB06557;HMDB12186;HMDB62621 15751;13230;20846;2349;40615;57498 InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/p-2/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1 C00498 adpglc ADP-D-GLUCOSE cpd00388 MNXM584 alltt Allantoate C4H7N4O4 175 ModelSEED -1 1 0 null 0 -166.94 1.89793 2:13.95;7:2.74;3:14.4 3:-4.34;2:-4.34 null null null [O-]C(=O)C(NC(=O)N)NC(=O)N NUCLJNSWZCHRKL-UHFFFAOYSA-M HMDB01209 17536;13760;22352;30837;22353;2593 InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)/p-1 C00499 alltt ALLANTOATE cpd00389 MNXM416 Biliverdin Biliverdin C33H32N4O6 580 ModelSEED -2 1 0 null 0 12.96 8.60192 4:16.79;43:4.54;21:11.04;27:3.97;30:10.44 11:3.13;30:-1.73;21:-0.41 null null null C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(c(c3CCC(=O)[O-])C)/C=C/3\NC(=O)C(=C3C=C)C)/C(=C2C)CCC(=O)[O-])/NC1=O QBUVFDKTZJNUPP-BBROENKCSA-L HMDB01008;HMDB02309 189396 17033;13901;13902;22875;3102;41124;57991 InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b26-13-,27-14-,28-15- C00500 biliverd BILIVERDINE cpd00390 MNXM45895 CDP-glucose CDP-glucose C15H23N3O16P2 563 ModelSEED -2 1 0 null 0 -710.16 3.13926 35:13.59;20:2.36;31:13.03;24:1.64;14:14.29;9:12.48 31:-3.74;9:-3.6;34:-3.51;14:-3.51;35:-3.49;10:3.19 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(nc2=O)N)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O)O HMDB03369 28942;13264;20870;3271 C00501 cdpglc CDP-D-GLUCOSE cpd00391 MNXM2113 D-Xylonate D-Xylonate C5H9O6 165 ModelSEED -1 1 0 null 0 -232.24 0.696223 6:13.02;9:3.39;11:15.89;8:13.89;4:14.95 6:-4.08;4:-3.53;8:-3.37;11:-2.9 null null null OC[C@H]([C@@H]([C@H](C(=O)[O-])O)O)O QXKAIJAYHKCRRA-FLRLBIABSA-M 17746;13029;21113;48093;4262;46655 InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3+,4-/m1/s1 C00502 D-XYLONATE cpd00392 MNXM3592 Phycite Phycite C4H10O4 122 ModelSEED 0 1 0 null 0 -152.6 0.615213 8:16.12;6:14.49;7:15.48;4:13.38 8:-2.9;7:-2.9;6:-3.36;4:-3.36 null null null OC[C@H]([C@H](CO)O)O UNXHWFMMPAWVPI-ZXZARUISSA-N HMDB02994 17113;14215;23946;372804;44263;4840 InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ C00503 ERYTHRITOL cpd00393 MNXM617 fol Folate C19H17N7O6 439 ModelSEED -2 1 0 null 0 -109.27 3.18647 22:15.89;10:9.99;31:4.1;28:3.08 22:-3.58;3:-9.43;10:-4.41;4:-0.22;14:1.96;12:-8.08 null null null [O-]C(=O)CC[C@@H](C(=O)[O-])NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)[nH]c(n2)N OVBPIULPVIDEAO-LBPRGKRZSA-L HMDB00121 197965;200716 27470;24075;42610;5140;569217;62501 InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/p-2/t12-/m0/s1 C00504 fol CPD-12826 cpd00394 MNXM93416 Gentamicin Gentamicin C21H48N5O7 482 ModelSEED 5 1 0 null 0 -187.34 3.82888 27:14.12;6:13.5;17:12.92 15:8.76;25:7.83;27:-3.29;22:9.67;9:9.23;31:10.18 null null null null cpd00395 MNXM713 Lcyst L-Cysteate C3H6NO5S 168 ModelSEED -1 1 0 null 0 -206.402 0.790911 9:1.24;3:-1.72 8:8.79 null null null [O-]C(=O)[C@H](CS(=O)(=O)[O-])[NH3+] XVOYSCVBGLVSOL-REOHCLBHSA-M 379444;5673778 17285;13094;44466;44513;44590;44708;6206;58090 InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1 C00506 Lcyst L-CYSTEATE cpd00396 MNXM2967 rmn L-Rhamnose C6H12O5 164 ModelSEED 0 1 0 null 0 -182.05 1.49863 11:11.61;4:15.08;8:13.94;6:13.05 6:-3.47;8:-3.73;4:-3.51;11:-4.26;9:-4 null null null O[C@H]1[C@H](C)O[CH]([C@@H]([C@@H]1O)O)O PNNNRSAQSRJVSB-BXKVDMCESA-N HMDB00849 16055;13160;21378;45427;57622;6292;26546;62345;62346 InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1 C00507 rmn CPD-15405;L-rhamnopyranose;L-rhamnose cpd00397 MNXM685 rbl-L L-Ribulose C5H10O5 150 ModelSEED 0 1 0 null 0 -180.95 1.22448 7:13.19;10:14.34;9:14.95;5:10.76 9:-3.34;7:-3.84;3:-4.05;10:-3.39;5:-4.65 null null null OCC1(O)OC[C@@H]([C@@H]1O)O ZAQJHHRNXZUBTE-UCORVYFPSA-N 16880;13163;21382;6295 InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m0/s1 C00508 rbl__L L-RIBULOSE cpd00398 MNXM556 Naringenin Naringenin C15H12O5 272 ModelSEED 0 1 0 null 0 -113.81 2.2303 14:7.27;7:15.87;20:9.47;10:11.31 8:-8.23;5:-6.83;20:-5.96;10:-3.81;14:-7.03 null null null Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O FTVWIRXFELQLPI-ZDUSSCGKSA-N HMDB02670 17846;14640;25484;25488;44288;7483;50202;58292 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 C00509 NARINGENIN-CMPD cpd00399 MNXM686 Oleoyl-CoA Oleoyl-CoA C39H64N7O17P3S 1028 ModelSEED -4 1 0 null 0 -737.55 3.9411 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null CCCCCCCC/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O XDUHQPOXLUAVEE-BPMMELMSSA-J HMDB01322;HMDB06531;HMDB62512 5690558 15534;14685;25668;7743;57387 InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b12-11-/t28-,32-,33-,34+,38-/m1/s1 C00510 ocdce9coa OLEOYL-COA cpd00400 MNXM1368 acryl Acrylate C3H3O2 71 ModelSEED -1 1 0 null 0 -64.98 0.475215 3:4.72 null null null [O-]C(=O)C=C NIXOWILDQLNWCW-UHFFFAOYSA-M HMDB31647 18308;19766;19768;35853;35938;40714;8487;37080;13721;35937 InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/p-1 C00511 acryl ACRYLATE cpd00401 MNXM240 Benzoyl-CoA Benzoyl-CoA C28H36N7O17P3S 868 ModelSEED -4 1 0 null 0 -752.13 3.61833 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=C(NCCSC(=O)c1ccccc1)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O VEVJTUNLALKRNO-TYHXJLICSA-J HMDB02252 159447 15515;13882;13883;22735;8952;57369 InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,20-,21-,22+,26-/m1/s1 C00512 benzcoa BENZOYLCOA cpd00402 MNXM775 cdpglyc CDPglycerol C12H19N3O13P2 475 ModelSEED -2 1 0 null 0 -608.06 2.03125 29:14.46;30:15.68;9:12.92;24:2.45;14:13.86;20:1.75 10:3.21;17:-7.25;9:-3.6;14:-3.51;29:-3.22;30:-2.89 null null null OC[CH](COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)[O-])[O-])O HHPOUCCVONEPRK-JBSYKWBFSA-L HMDB59599 132202;17885;13265;13271;20871;29068;3272;58311 InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/p-2/t6-,7-,9-,10-,11-/m1/s1 C00513 cdpglyc CPD-606 cpd00403 MNXM1045 mana D-Mannonate C6H11O7 195 ModelSEED -1 1 0 null 0 -268.66 0.889648 11:3.39;4:15.94;6:13.56;10:14.38;13:15.19;8:12.87 4:-3.54;8:-4.08;6:-3.49;13:-2.9;10:-3.36 null null null OC[C@H]([C@H]([C@@H]([C@@H](C(=O)[O-])O)O)O)O RGHNJXZEOKUKBD-MBMOQRBOSA-M 17767;12998;21052;58654;33076;21053;4206;49545 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5+/m1/s1 C00514 mana D-MANNONATE cpd00404 MNXM1148 D-Ornithine D-Ornithine C5H13N2O2 133 ModelSEED 1 1 0 null 0 -85.66 0.508698 5:2.67 4:9.44;9:10.29 null null null [O-]C(=O)[C@H]([NH3+])CCC[NH3+] AHLPHDHHMVZTML-SCSAIBSYSA-O HMDB03374 16176;13006;21066;4220;57668 InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m1/s1 C00515 orn__D CPD-217 cpd00405 MNXM528 hxdcal Hexadecanal C16H32O 240 ModelSEED 0 1 0 null 0 -11.37 1.24487 13:15.56 17:-6.94 null null null CCCCCCCCCCCCCCCC=O NIOYUNMRJMEDGI-UHFFFAOYSA-N HMDB01551 428663;6808468 17600;14395;14729;19159;24539;5695 InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3 C00517 hxdcal PALMITALDEHYDE cpd00406 MNXM726 Hypotaurine Hypotaurine C2H7NO2S 109 ModelSEED 0 1 0 null 0 10000000 10000000 4:-0.36 6:9.64 null null null [O-]S(=O)CC[NH3+] VVIUBCNYACGLLV-UHFFFAOYSA-N HMDB00965 1655445 16668;14429;24760;5839;57853 InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) C00519 HYPOTAURINE cpd00407 MNXM956 Limonene Limonene C10H16 136 ModelSEED 0 1 0 null 0 53.49 1.36417 null null null CC1=CC[C@H](CC1)C(=C)C XMGQYMWWDOXHJM-JTQLQIEISA-N HMDB03375;HMDB04321;HMDB32473 15382;10748;10749;18433;27;15383;10765;10766;10778;18468;97;15384;14506;18466;6463 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1 C00521;C06078;C06099 limnen CPD-4886;CPD-8785;Limonenes cpd00408 MNXM593 pant-R Pantoate C6H11O4 147 ModelSEED -1 1 0 null 0 -159.58 0.493225 8:15.13;7:13.68;9:3.96 7:-3.92;8:-2.79 null null null OCC([C@H](C(=O)[O-])O)(C)C OTOIIPJYVQJATP-BYPYZUCNSA-M 14737;15980;11006;18695;18696;350;44662;18697 InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1/t4-/m0/s1 C00522 pant__R L-PANTOATE cpd00409 MNXM995 Androsterone Androsterone C19H30O2 290 ModelSEED 0 1 0 null 0 -42.82 7.18123 21:18.3;16:19.96 21:-1.36;19:-7.48 null null null O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C QGXBDMJGAMFCBF-HLUDHZFRSA-N HMDB00031 16032;13832;20235;2714 InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1 C00523 ANDROSTERONE cpd00410 MNXM18528 cytcc Cytochrome c C42H52FeN8O6S2 884 ModelSEED 2 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CS[CH](C1=C(C)C2=NC1=Cc1c(C)c(c3n1[Fe]n1c(=C2)c([CH](SC[C@@H](C(=O)N*)NC(=O)*)C)c(c1=CC1=NC(=C3)C(=C1C)CCC(=O)[O-])C)CCC(=O)[O-])C 18070;14407;38552;4062;5745 C00524 cytc CPD-16495 cpd00411 MNXM1373 D-Tryptophan D-Tryptophan C11H12N2O2 204 ModelSEED 0 1 0 null 0 -25 1.57896 14:2.54;7:16.16 13:9.4;2:-6.32 null null null [O-]C(=O)[C@@H](Cc1c[nH]c2c1cccc2)[NH3+] QIVBCDIJIAJPQS-SECBINFHSA-N HMDB13609 16296;13028;21110;42157;42206;42235;42297;4257;32716;32717;57719 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 C00525 D-TRYPTOPHAN cpd00412 MNXM492 duri Deoxyuridine C9H12N2O5 228 ModelSEED 0 1 0 null 0 -145.43 1.80441 13:14.12;15:14.94;9:9.41 9:-5.7;3:-3.67;13:-3.14;15:-2.9;2:-6.59 null null null OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(=O)[nH]c1=O MXHRCPNRJAMMIM-SHYZEUOFSA-N HMDB00012 500430 16450;11398;11572;14123;19261;23640;29113;42178;4434;46165;46289;46293 InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 C00526 duri DEOXYURIDINE cpd00413 MNXM382 glutcoa Glutaryl-CoA C26H38N7O19P3S 877 ModelSEED -4 1 0 null 0 -860.42 3.57657 30:2.61;26:2.01;22:1.46;21:6.72;55:4.41 17:3.77;9:-3.48;8:-9.18 null null null O=C(NCCSC(=O)CCCC(=O)[O-])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O SYKWLIJQEHRDNH-CKRMAKSASA-I HMDB01339 70955 15524;14326;24332;5436;57378 InChI=1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t14-,19-,20-,21+,25-/m1/s1 C00527 glutcoa GLUTARYL-COA cpd00414 MNXM55396 Glycopeptide Glycopeptide C36H65N8O17 881 ModelSEED 1 1 0 null 0 -542.03 4.85968 31:13.21;59:3.01;27:14.09;37:15.05;24:14.56;16:11.95 37:-4.44;11:8.18;16:-4.12;31:-3.49;61:10.2;27:-3.38 null null null [NH3+]CCCC[C@H](C(=O)N[C@H](C(=O)[O-])C)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@H](NC(=O)[CH](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)[C@@H](CO)O[CH]([C@@H]1[NH2+]CC)O)C)C 24396;24395;5478 C00528 cpd00415 MNXM376 hqn Quinol C6H6O2 110 ModelSEED 0 1 0 null 0 -49.38 0.882045 4:9.68;8:11.55 8:-5.89;4:-5.89 null null null Oc1ccc(cc1)O QIGBRXMKCJKVMJ-UHFFFAOYSA-N HMDB02434 17594;14416;24645;5793 InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H C00530 hqn HYDROQUINONE cpd00416 MNXM1671 itaccoa Itaconyl-CoA C26H36N7O19P3S 875 ModelSEED -4 1 0 null 0 -842.64 3.58543 30:2.61;26:2.01;21:1.46;55:4.27;22:6.72 17:3.69;9:-3.48;8:-9.18 null null null O=C(NCCSC(=O)CC(=C)C(=O)[O-])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O NFVGYLGSSJPRKW-CITAKDKDSA-I HMDB03377;HMDB06542;HMDB06545 15528;14485;24934;6075;57381 InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,36-37H,1,4-10H2,2-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t14-,18-,19-,20+,24-/m1/s1 C00531 itaccoa CPD-1137 cpd00417 MNXM801 abt L-Arabinol C5H12O5 152 ModelSEED 0 1 0 null 0 -189.02 0.79901 10:15.58;8:14.84;9:16.15;6:13.1;4:14.01 4:-3.49;10:-2.9;9:-2.9;8:-3.36;6:-3.36 null null null OC[C@@H]([CH]([C@H](CO)O)O)O HEBKCHPVOIAQTA-IMJSIDKUSA-N HMDB01851;HMDB00199 18403;13073;21234;6184 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1 C00532 abt;abt__L L-ARABITOL cpd00418 MNXM162249 no Nitric oxide NO 30 ModelSEED 0 1 0 null 0 10000000 0.71845 null null null [N]=O 1222480;202124;3697886 InChI=1S/NO/c1-2/rad cpd00419 MNXM548 pydam Pyridoxamine C8H13N2O2 169 ModelSEED 1 1 0 null 0 -32.18 1.66412 8:9.01;11:14.83 9:8.02;11:-2.97;8:-5.89;10:4.57 null null null OCc1cnc(c(c1C[NH3+])O)C NHZMQXZHNVQTQA-UHFFFAOYSA-O HMDB01431;HMDB62696 964945 131533;16410;14978;26426;45228;8669;57761 InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3/p+1 C00534 pydam PYRIDOXAMINE cpd00420 MNXM294 Testosterone Testosterone C19H28O2 288 ModelSEED 0 1 0 null 0 -24.99 6.87186 21:19.38 15:-4.82;21:-0.88 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C MUMGGOZAMZWBJJ-DYKIIFRCSA-N HMDB00234 193057;30321 17347;15214;26883;45798;9461 InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 C00535 TESTOSTERONE cpd00421 MNXM332 pppi Triphosphate HO10P3 253.92322 ModelSEED -4 1 0 null 0 10000000 10000000 8:7.03;11:2.94;5:0.84;12:7.42;7:1.75 null null null OP(=O)(OP([O-])([O-])=O)OP([O-])([O-])=O UNXRWKVEANCORM-UHFFFAOYSA-J HMDB03379;HMDB12282 48316 InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-4 C00536 pppi P3I cpd00422 MNXM987 Cinnamoyl-CoA Cinnamoyl-CoA C30H38N7O17P3S 894 ModelSEED -4 1 0 null 0 -731.35 3.67452 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=C(NCCSC(=O)/C=C/c1ccccc1)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O JVNVHNHITFVWIX-KZKUDURGSA-J 10956;15463;13995;3712;57252;57324 InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/b9-8+/t19-,23-,24-,25+,29-/m1/s1 C00540;C16256 CINNAMOYL-COA;Cinnamoyl-CoAs cpd00423 MNXM90580 cbl2 Cob(II)alamin C62H88CoN13O14P 1329.3478 ModelSEED 0 1 0 null 0 10000000 10000000 72:13.02;76:15.22;86:14.78;89:1.82 6:6.05;4:5.08;2:4.05;5:9.54;76:-0.42;86:-2.9 null null null [H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O ASARMUCNOOHMLO-DSRCUDDDSA-L 16304 InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1 cbl2 cpd00424 MNXM7231 Cystathionine Cystathionine C7H14N2O4S 222 ModelSEED 0 1 0 null 0 -154.91 0.955805 13:2.51;7:1.79 4:9.66;12:8.98 null null null [NH3+][CH](C(=O)[O-])CCSC[CH](C(=O)[O-])[NH3+] ILRYLPWNYFXEMH-UHFFFAOYSA-N 17755;14059;4048 InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) C00542 cpd00425 MNXM796 dma (CH3)2NH C2H8N 46 ModelSEED 1 1 0 null 0 -1.35 0.926026 1:10.52 null null null C[NH2+]C ROSDSFDQCJNGOL-UHFFFAOYSA-O HMDB00087 5693410 17170;14170;23805;42136;4618;58040 InChI=1S/C2H7N/c1-3-2/h3H,1-2H3/p+1 C00543 dma DIMETHYLAMINE cpd00426 MNXM345 hgentis Homogentisate C8H7O4 167 ModelSEED -1 1 0 null 0 -128.84 1.07086 11:3.57;6:9.57;10:11.45 10:-5.9;6:-5.95 null null null [O-]C(=O)Cc1cc(O)ccc1O IGMNYECMUMZDDF-UHFFFAOYSA-M HMDB00130 30337 16169;11452;14410;24615;44747;44744;5755 InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1 C00544 hgentis HOMOGENTISATE cpd00427 MNXM1836 L-Arabinonate L-Arabinonate C5H9O6 165 ModelSEED -1 1 0 null 0 -232.24 0.696223 8:13.02;3:3.39;11:15.89;10:13.89;9:14.95 8:-4.08;9:-3.53;10:-3.37;11:-2.9 null null null OC[C@@H]([C@@H]([C@H](C(=O)[O-])O)O)O QXKAIJAYHKCRRA-YVZJFKFKSA-M 16501;13074;21228;58656;59448;6179;33510;21229;21230 InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4+/m0/s1 C00545 CPD-1117 cpd00428 MNXM310 mthgxl 2-Oxopropanal C3H4O2 72 ModelSEED 0 1 0 null 0 -59.99 0.323521 3:16.38 5:-8.02 null null null O=CC(=O)C AIJULSRZWUXGPQ-UHFFFAOYSA-N HMDB01167 5694074 17158;11643;14599;25303;6875 InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3 C00546 mthgxl METHYL-GLYOXAL cpd00429 MNXM31869 Arterenol Arterenol C8H12NO3 170 ModelSEED 1 1 0 null 0 -88.41 1.12943 11:12.44;12:8.48;8:14.38 11:-6.29;10:9.29;8:-3.18;12:-6.3 null null null [NH3+]C[C@@H](c1ccc(c(c1)O)O)O SFLSHLFXELFNJZ-QMMMGPOBSA-O HMDB00216;HMDB37685 209789;351597;374935 18357;1;14668;25592;258884;43725;33569;72587 InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/p+1/t8-/m0/s1 C00547 nrpphr NOREPINEPHRINE cpd00430 MNXM497 pac PACT C8H8O2 136 ModelSEED 0 1 0 null 0 -47.35 0.889963 10:-7.14 null null null CC(=O)Oc1ccccc1 WLJVXDMOQOGPHL-UHFFFAOYSA-M HMDB00209;HMDB01326;HMDB40733 177153 18401;14779;25975;30745;25977;44686;8085;8082 InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1 C00548;C07086;C15583 pac PHENYLACETATE;Phenyl-Acetates cpd00431 MNXM354 Sphingomyelin Sphingomyelin C24H48N2O6PR 492 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)COP(=O)(OCC[N+](C)(C)C)[O-])O 17636;15101;26740;9223;62490;58216;64583 C00550 Sphingomyelins cpd00432 MNXM1031 tartr-M meso-Tartrate C4H4O6 148 ModelSEED -2 1 0 null 0 -239.04 0.454339 9:14.46;6:4.51;1:3;8:13.14 8:-4.12;9:-4.12 null null null O[C@H]([C@@H](C(=O)[O-])O)C(=O)[O-] FEWJPZIEWOKRBE-XIXRPRMCSA-L 15673;10599;25206;45680;30928;12824;25207;35400;48930;48931 InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2+ C00552 tartr__M MESO-TARTRATE cpd00433 MNXM3117 (+)-Neomenthol (+)-Neomenthol C10H20O 156 ModelSEED 0 1 0 null 0 -23.31 1.05603 6:19.55 6:-0.81 null null null C[C@@H]1CC[C@H]([C@H](C1)O)C(C)C NOOLISFMXDJSKH-UTLUCORTSA-N HMDB35763 15402;10763;18452;34 InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1 C00553 CPD-1905 cpd00434 MNXM422 4abutn 4-Aminobutanal C4H10NO 88 ModelSEED 1 1 0 null 0 -31.79 0.367003 2:14.83 5:9.99;6:-7 null null null O=CCCC[NH3+] DZQLQEYLEYWJIB-UHFFFAOYSA-O HMDB01080;HMDB60247 17769;11960;1785;20316;58264 InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2/p+1 C00555 4abutn 4-AMINO-BUTYRALDEHYDE cpd00435 MNXM562 bzalc Phenylcarbinol C7H8O 108 ModelSEED 0 1 0 null 0 -8.28 0.790983 7:14.98 7:-2.81 null null null OCc1ccccc1 WVDDGKGOMKODPV-UHFFFAOYSA-N HMDB03119 17987;13888;22742;3053;25399 InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 C00556;C03485 bzalc BENZYL-ALCOHOL cpd00436 MNXM1658 Cyclopentanone Cyclopentanone C5H8O 84 ModelSEED 0 1 0 null 0 -17.38 1.03025 4:-7.35 null null null O=C1CCCC1 BGTOWKSIORTVQH-UHFFFAOYSA-N HMDB31407 16486;14058;23496;4023 InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2 C00557 CYCLOPENTANONE cpd00437 MNXM1423 tagur D-Tagaturonate C6H9O7 193 ModelSEED -1 1 0 null 0 -262.39 1.29767 9:14.89;12:3.21;5:10.76;10:14.26;7:13.13 10:-3.57;9:-3.34;5:-4.66;3:-4.52;7:-3.85 null null null OCC1(O)O[C@@H]([C@@H]([C@@H]1O)O)C(=O)[O-] IZSRJDGCGRAUAR-WDCZJNDASA-M 17886;13026;21098;4252;58493;59451;21099 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4-,5+/m1/s1 C00558 tagur D-TAGATURONATE cpd00438 MNXM625 dad-2 Deoxyadenosine C10H13N5O3 251 ModelSEED 0 1 0 null 0 -5.51 2.98501 17:14.1;18:14.94 6:-9.64;17:-3.14;14:3.94;18:-2.9;7:-4.68;9:-3.36 null null null OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2N OLXZPDWKRNYJJZ-RRKCRQDMSA-N HMDB00101;HMDB05778;HMDB11722 17256;14112;19234;39863;40535;40560;40565;4405 InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 C00559 dad_2 DEOXYADENOSINE cpd00439 MNXM114238 Mandelonitrile Mandelonitrile C8H7NO 133 ModelSEED 0 1 0 null 0 4.68 4.98592 6:11.9;2:19.67 6:-4.15 null null null O[C@H](c1ccccc1)C#N NNICRUQPODTGRU-UHFFFAOYSA-N HMDB34666;HMDB60486 16910;14573;25151;6680;18450 InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H C00561 CPD-12702 cpd00440 MNXM75176 Phosphoramidon Phosphoramidon C23H32N3O10P 541 ModelSEED -2 1 0 null 0 -384.52 2.47471 24:2.73;15:3.58;35:14.8;12:15.49;32:12.66;37:13.58 37:-3.47;19:-4.16;32:-3.74;35:-3.51;12:-4.77;24:-8.12 null null null CC(C[C@@H](C(=O)N[C@H](C(=O)[O-])Cc1c[nH]c2c1cccc2)NP(=O)(O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)[O-])C ZPHBZEQOLSRPAK-XLCYBJAPSA-L 45353;8164 InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/p-2/t12-,16-,17-,18-,19+,20+,23-/m0/s1 C00563 CPD-9084 cpd00441 MNXM352 tma Trimethylamine C3H10N 60 ModelSEED 1 1 0 null 0 4.55 1.21484 1:9.57 null null null C[NH+](C)C GETQZCLCWQTVFV-UHFFFAOYSA-O HMDB00906 30373 18139;15261;27125;27127;9732;58389 InChI=1S/C3H9N/c1-4(2)3/h1-3H3/p+1 C00565 tma TRIMETHYLAMINE cpd00442 MNXM1509 (3S)-Citryl-CoA (3S)-Citryl-CoA C27H37N7O22P3S 936 ModelSEED -5 1 0 null 0 -979.52 3.61158 23:6.73;57:3.21;59:5.2;22:1.46;30:2.54;26:1.99 17:3.99;9:-3.48 null null null O=C(NCCSC(=O)CC(C(=O)[O-])(CC(=O)[O-])O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O IHVFHZGGMJDGGZ-OZHIPCIHSA-H 15459;10891;18572;216;57321 InChI=1S/C27H42N7O22P3S/c1-26(2,20(40)23(41)30-4-3-14(35)29-5-6-60-16(38)8-27(44,25(42)43)7-15(36)37)10-53-59(50,51)56-58(48,49)52-9-13-19(55-57(45,46)47)18(39)24(54-13)34-12-33-17-21(28)31-11-32-22(17)34/h11-13,18-20,24,39-40,44H,3-10H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,42,43)(H,48,49)(H,50,51)(H2,28,31,32)(H2,45,46,47)/p-6/t13-,18-,19-,20+,24-,27-/m1/s1 C00566 3S-CITRYL-COA cpd00443 MNXM421 4abz 4-Aminobenzoate C7H6NO2 136 ModelSEED -1 1 0 null 0 -48.99 0.945506 5:4.77 10:2.69 null null null [O-]C(=O)c1ccc(cc1)N ALYNCZNDIQEVRV-UHFFFAOYSA-M HMDB01392 17836;11959;20314;30753;113372;1783;20315;44778 InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1 C00568 4abz P-AMINO-BENZOATE cpd00444 MNXM449 cdpea CDPethanolamine C11H19N4O11P2 445 ModelSEED -1 1 0 null 0 -536.39 1.98758 14:14.31;24:2.44;20:1.74;9:12.96 17:-7.28;3:-4.24;10:3.21;9:-3.6;14:-3.51;28:9.25 null null null [NH3+]CCOP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)[O-])[O-] WVIMUEUQJFPNDK-PEBGCTIMSA-M HMDB01564 1500603 16732;13257;13270;20869;3270;57876 InChI=1S/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/p-1/t6-,8-,9-,10-/m1/s1 C00570 cdpea CDP-ETHANOLAMINE cpd00445 MNXM2010 Cyclohexanamine Cyclohexanamine C6H14N 100 ModelSEED 1 1 0 null 0 14.49 1.26897 4:10.45 null null null [NH3+]C1CCCCC1 PAFZNILMFXTMIY-UHFFFAOYSA-O HMDB31404;HMDB62716 15773;14054;23485;4017;42939 InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2/p+1 C00571 CPD-303 cpd00446 MNXM243 camp cAMP C10H11N5O6P 328 ModelSEED -1 1 0 null 0 -191.87 3.79548 11:13.03;21:1.83 8:-9.66;9:-3.4;6:-4.77;17:3.92;11:-3.67 null null null O[C@@H]1[C@@H]2OP(=O)([O-])OC[C@H]2O[C@H]1n1cnc2c1ncnc2N IVOMOUWHDPKRLL-KQYNXXCUSA-M HMDB00058 30389 17489;11673;1325;19827;41588;58165 InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/p-1/t4-,6-,7-,10-/m1/s1 C00575 camp CAMP cpd00447 MNXM457 betald Betaine aldehyde C5H12NO 102 ModelSEED 1 1 0 null 0 21.67 1.96632 1:13.21 7:-8.18 null null null O=CC[N+](C)(C)C SXKNCCSPZDCRFD-UHFFFAOYSA-N HMDB01252 6798194 15710;13896;22859;3074;41256 InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1 C00576 betald BETAINE_ALDEHYDE cpd00448 MNXM435 glyald D-Glyceraldehyde C3H6O3 90 ModelSEED 0 1 0 null 0 -106.7 0.348594 1:13.21;5:15.07;4:19.05 6:-7.62;4:-3.53;5:-2.91 null null null O[C@@H](C=O)CO MNQZXJOMYWMBOU-VKHMYHEASA-N 30393 17378;12982;21025;39973;4186 InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1 C00577 glyald GLYCERALD cpd00449 MNXM1277 dhlam Dihydrolipoamide C8H17NOS2 207 ModelSEED 0 1 0 null 0 -27.348 1.47715 5:9.82;9:10.45;11:16.84 5:-9.68;9:-9.56;11:-0.88 null null null SCC[CH](CCCCC(=O)N)S VLYUGYAKYZETRF-SSDOTTSWSA-N HMDB00985;HMDB06948 17694;14153;23749;4568;43711 InChI=1S/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)/t7-/m1/s1 C00579 dhlam DIHYDROLIPOAMIDE cpd00450 MNXM444 dms Methyl sulfide C2H6S 62 ModelSEED 0 1 0 null 0 1.47 0.771443 1:-9.91 null null null CSC QMMFVYPAHWMCMS-UHFFFAOYSA-N HMDB02303 17437;14168;14175;23800;44169;4611 InChI=1S/C2H6S/c1-3-2/h1-2H3 C00580 dms CPD-7670 cpd00451 MNXM587 Glycocyamine Glycocyamine C3H7N3O2 117 ModelSEED 0 1 0 null 0 -75.84 1.52281 3:3.37 8:12.24;5:-3.1 null null null [O-]C(=O)CNC(=[NH2+])N BPMFZUMJYQTVII-UHFFFAOYSA-N HMDB00128 113543;30401 131444;16344;14369;24438;24440;44474;5560;57742;86649 InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6) C00581 GUANIDOACETIC_ACID cpd00452 MNXM502 phaccoa Phenylacetyl-CoA C29H38N7O17P3S 882 ModelSEED -4 1 0 null 0 -748.96 3.62421 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=C(NCCSC(=O)Cc1ccccc1)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O ZIGIFDRJFZYEEQ-CECATXLMSA-J HMDB06503 177137 15537;14780;25980;8086;57390 InChI=1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t18-,22-,23-,24+,28-/m1/s1 C00582 phaccoa CPD-207 cpd00453 MNXM1118 12ppd-S 1,2-Propanediol C3H8O2 76 ModelSEED 0 1 0 null 0 -79.95 0.326348 4:16.02;5:14.62 4:-2.78;5:-2.87 null null null OC[CH](O)C DNIAPMSPPWPWGF-UHFFFAOYSA-N HMDB01881 16997;14899;8469 InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3 C00583 DL-12-Propanediol cpd00454 MNXM661 Dinoprostone Dinoprostone C20H31O5 351 ModelSEED -1 1 0 null 0 -112.91 1.45179 10:14.78;23:4.3;7:17.37;16:17.68 8:-7.48;10:-2.89;16:-1.63 null null null CCCCC[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-])O XEYBRNLFEZDVAW-ARSRFYASSA-M HMDB01220 265287 15551;10910;10911;114125;26323;4625;8512;606564 InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 C00584 5Z13E-15S-1115-DIHYDROXY-9-OXOPROS cpd00455 MNXM2925 2dglc 2-Deoxy-D-glucose C6H12O5 164 ModelSEED 0 1 0 null 0 -178.44 1.37216 10:15.28;8:14.65;6:13.44;11:12.47 6:-3.47;10:-3.15;3:-4;11:-3.88;8:-2.9 null null null OC[C@H]1O[CH](O)C[C@H]([C@@H]1O)O PMMURAAUARKVCB-CERMHHMHSA-N 125684;15866;1078;11565;11569;19553;57546;84755;90760 InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5?,6+/m1/s1 C00586 2dglc 2-DEOXY-D-GLUCOSE cpd00456 MNXM737 3-Hydroxybenzoate 3-Hydroxybenzoate C7H5O3 137 ModelSEED -1 1 0 null 0 -92.53 0.894593 10:9.55;7:3.84 10:-6.01 null null null Oc1cccc(c1)C(=O)[O-] IJFXRHURBJZNAO-UHFFFAOYSA-M HMDB02466 16193;11828;20063;30764;1538;20064;39892 InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)/p-1 C00587 3-HYDROXYBENZOATE cpd00457 MNXM229 cholp Phosphocholine C5H13NO4P 183 ModelSEED -1 1 0 null 0 -200.31 1.97179 10:6.74;9:1.75 null null null [O-]P(=O)(OCC[N+](C)(C)C)[O-] YHHSONZFOIEMCP-UHFFFAOYSA-M HMDB01565;HMDB00284 1524071;1605750;1606280;1610735;194358;6814794 18132;12720;13986;23214;3667;44707;295975 InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1 C00588 cholp PHOSPHORYL-CHOLINE cpd00458 MNXM880 confrl Coniferol C10H12O3 180 ModelSEED 0 1 0 null 0 -51.81 1.31247 13:15.62;9:9.98 7:-6.6;13:-2.53;9:-5.09 null null null OC/C=C/c1ccc(c(c1)OC)O JMFRWRFFLBVWSI-NSCUHMNNSA-N HMDB12915 17745;14016;14017;23371;3858;4730 InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+ C00590 confrl CONIFERYL-ALCOHOL cpd00459 MNXM1846 N-Acylneuraminate N-Acylneuraminate C10H15NO9R 294 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H]1OC(O)(C[C@@H]([C@H]1NC(=O)*)O)C(=O)[O-])O)O 16498;12485;21664;7240;60073 C00591 CPD-1119 cpd00460 MNXM434 2saa Sulfoacetaldehyde C2H3O4S 123 ModelSEED -1 1 0 null 0 -152.532 0.760454 1:14.59;4:-1.69 7:-7.38 null null null O=CCS(=O)(=O)[O-] JTJIXCMSHWPJJE-UHFFFAOYSA-M 17717;11657;15140;26824;9345;58246 InChI=1S/C2H4O4S/c3-1-2-7(4,5)6/h1H,2H2,(H,4,5,6)/p-1 C00593 2saa SULFOACETALDEHYDE cpd00461 MNXM9829 op4en Oxopent-4-enoate C5H5O3 113 ModelSEED -1 1 0 null 0 -82.8 0.864982 4:12.17;6:3.86 4:-5.94 null null null [O-]C(=O)C(=O)/C=C/C VHTQQDXPNUTMNB-ONEGZZNKSA-M 1113;60886 InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1/b4-3+ C00596 CPD-6761 cpd00463 MNXM973 Cholestenone Cholestenone C27H44O 384 ModelSEED 0 1 0 null 0 20.58 6.90065 25:-4.82 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)C NYOXRYYXRWJDKP-GYKMGIIDSA-N HMDB00921 16175;13979;23171;3657;86563 InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 C00599 CPD-323 cpd00464 MNXM473 pacald alpha-Tolualdehyde C8H8O 120 ModelSEED 0 1 0 null 0 2.82 0.797918 4:14.98 9:-7.05 null null null O=CCc1ccccc1 DTUQWGWMVIHBKE-UHFFFAOYSA-N HMDB06236 500607 16424;14778;25972;43163;8084 InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2 C00601 pacald PHENYLACETALDEHYDE cpd00465 MNXM490 urdglyc Ureidoglycolate C3H5N2O4 133 ModelSEED -1 1 0 null 0 -163.98 0.971189 4:12.77;6:2.44;2:14.97 2:-5.14;4:-4.32 null null null NC(=O)N[C@H](C(=O)[O-])O NWZYYCVIOKVTII-SFOWXEAESA-M HMDB01005 15412;10783;11076;121;18499;18804;49050;27224;9891;57296 InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/p-1/t1-/m0/s1 C00603;C02766 urdglyc CPD-1091 cpd00466 MNXM32019 o-Phenanthroline o-Phenanthroline C12H8N2 180 ModelSEED 0 1 0 null 0 92.14 3.29163 4:3;6:0.42 null null null c1ccc2c(n1)c1ncccc1cc2 DGEZNRSVGBDHLK-UHFFFAOYSA-N 44975;44973;476 InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H C00604 O-PHENANTHROLINE cpd00467 MNXM498 3sala 3-Sulfinoalanine C3H6NO4S 152 ModelSEED -1 1 0 null 0 10000000 10000000 6:1.09 4:7.53 null null null [O-]S(=O)C[C@@H](C(=O)[O-])[NH3+] ADVPTQAUNPRNPO-REOHCLBHSA-M HMDB00996;HMDB60179 1614519 16345;11888;11889;1664;21271;41618;8973;224037;41721;61085 InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/p-1/t2-/m0/s1 C00606 3sala 3-SULFINOALANINE cpd00468 MNXM2660 Deoxyribonucleotide Deoxyribonucleotide C5H9O6PR 197 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])* 4431 C00608 cpd00469 MNXM1576 N-Acetyllactosamine N-Acetyllactosamine C14H25NO11 383 ModelSEED 0 1 0 null 0 -371.11 3.05383 24:14.42;8:13.84;15:11.87;26:14.82;25:13.35;19:12.68 19:-3.74;24:-3.51;8:-3.39;25:-3.49;11:-2.9;26:-2.9 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)NC(=O)C KFEUJDWYNGMDBV-LODBTCKLSA-N HMDB01542 16153;12366;12368;12470;21614;22786;29047;7208 InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+/m1/s1 C00611 cpd00470 MNXM501 N1aspmd N1-Acetylspermidine C9H23N3O 189 ModelSEED 2 1 0 null 0 -24.81 1.28715 7:16.53 13:10.01;2:10.67;7:-1.01 null null null [NH3+]CCCC[NH2+]CCCNC(=O)C MQTAVJHICJWXBR-UHFFFAOYSA-P HMDB01276 141349;353555 17927;12625;21798;7356;58324 InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)/p+2 C00612 N1aspmd CPD-568 cpd00471 MNXM1591 Quercetin 3-sulfate Quercetin 3-sulfate C15H9O10S 381 ModelSEED -1 1 0 null 0 -300.28 2.64525 26:12.02;24:7.92;25:7.01;17:-2.5;23:10.99 11:-8.7;24:-6.74;26:-6.32;25:-7.05;23:-3.85 null null null [O-]c1cc(O)c2c(c1)oc(c(c2=O)OS(=O)(=O)[O-])c1ccc(c(c1)O)O DNAYVNOVGHZZLH-UHFFFAOYSA-L 17730;14995;26479;8703;58254 InChI=1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)/p-2 C00616 CPD-1822 cpd00472 MNXM1092 udpgalur UDPgalacturonate C15H19N2O18P2 577 ModelSEED -3 1 0 null 0 -805.77 3.08989 9:13.2;20:2.42;36:3.36;10:9.4;31:12.57;24:1.67 31:-3.74;9:-3.6;35:-3.54;10:-5.7;34:-3.52 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@H]2O)O)O)[O-])[O-])O[CH]([C@@H]1O)n1ccc(=O)[nH]c1=O HDYANYHVCAPMJV-GXNRKQDOSA-K HMDB12302 13488;16085;22101;9812;57635 InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-3/t4-,6-,7+,8-,9-,10-,11+,12-,14-/m1/s1 C00617 udpgalur UDP-D-GALACTURONATE cpd00473 MNXM736 3dhguln 3-Dehydro-L-gulonate C6H9O7 193 ModelSEED -1 1 0 null 0 -260.64 0.719115 6:18.58;8:13.19;13:16.02;2:10.01;11:3.16;10:14.55 4:-8.8;6:-3.82;8:-4.41;13:-2.9;10:-3.38 null null null OC[C@@H]([C@H](C(=O)[C@@H](C(=O)[O-])O)O)O WTAHRPBPWHCMHW-LWKDLAHASA-M HMDB06334 5661262 16142;11777;1482;19992;57655 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/p-1/t2-,3+,5-/m0/s1 C00618 3dhguln 3-KETO-L-GULONATE cpd00474 MNXM3853 3-Oxo-delta4-steroid 3-Oxo-delta4-steroid C19H28O 272 ModelSEED 0 1 0 null 0 14.85 6.94241 20:-4.82 null null null O=C1CCC2(C(=C1)CC[CH]1[CH]2CCC2([CH]1CCC2)C)C MSEZLHAVPJYYIQ-UHFFFAOYSA-N 47909;13604;1626;20157 InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h12,15-17H,3-11H2,1-2H3 C00619 3-Oxo-Delta-4-Steroids cpd00475 MNXM295 r1p Ribose 1-phosphate C5H9O8P 229 ModelSEED -2 1 0 null 0 -394.12 1.31756 12:6.52;11:1.48;6:12.74;9:14.11;14:14.94 6:-3.74;9:-3.51;14:-2.9;3:-4.13 null null null OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)OP(=O)([O-])[O-] YXJDFQJKERBOBM-TXICZTDVSA-L HMDB01489 112016 16300;10269;12329;12330;22412;45429;45482;57720 InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5-/m1/s1 C00620 r1p RIBOSE-1P cpd00477 MNXM730 acglu N-Acetyl-L-glutamate C7H9NO5 187 ModelSEED -2 1 0 null 0 -193.73 0.730848 7:3.01;12:4.21;3:15.41 3:-4.37 null null null [O-]C(=O)CC[C@@H](C(=O)[O-])NC(=O)C RFMMMVDNIPUKGG-YFKPBYRVSA-L 30471 17533;21552;44335;7150;21549;44337;12575;64040;87274 InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-2/t5-/m0/s1 C00624 acglu ACETYL-GLU cpd00478 MNXM454 pdx5p Pyridoxine phosphate C8H10NO6P 248 ModelSEED -2 1 0 null 0 -279.93 1.66017 10:8.61;15:6.78;11:14.8;14:1.75 7:5.55;10:-5.91;11:-3.03 null null null OCc1c(cnc(c1O)C)COP(=O)([O-])[O-] WHOMFKWHIQZTHY-UHFFFAOYSA-L HMDB01319 964952 28803;26430;45202;8672;58589 InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)/p-2 C00627 pdx5p PYRIDOXINE-5P cpd00479 MNXM850 Gentisate Gentisate C7H5O4 153 ModelSEED -1 1 0 null 0 -132.01 1.0939 6:15.52;8:2.53;11:10.02 11:-5.93;6:-6.21 null null null Oc1ccc(c(c1)C(=O)[O-])O WXTMDXOMEHJXQO-UHFFFAOYSA-M HMDB00152 17189;11451;19381;19382;936;58044 InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)/p-1 C00628 HC00460 CPD-633 cpd00480 MNXM582 2dhglcn 2-Dehydro-D-gluconate C6H9O7 193 ModelSEED -1 1 0 null 0 -258.18 0.742035 11:2.67;6:18.74;10:13.96;4:16.07;13:14.97;1:11.63 10:-3.37;13:-2.9;4:-3.87;6:-3.52 null null null OC[C@H]([C@H]([C@@H](C(=O)C(=O)[O-])O)O)O VBUYCZFBVCCYFD-JJYYJPOSSA-M 16808;1066;11559;19539;58512;59504;27469;1180;19669 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/p-1/t2-,3-,4+/m1/s1 C06473 2dhglcn CPD-377 cpd00481 MNXM470 ibcoa Isobutyryl-CoA C25H38N7O17P3S 834 ModelSEED -4 1 0 null 0 -784.4 3.55604 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=C(NCCSC(=O)C(C)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O AEWHYWSPVRZHCT-NDZSKPAWSA-J HMDB01243 70851 15479;11629;1214;12754;19712;41634;57338 InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,17-,18-,19+,23-/m1/s1 C00630 ibcoa ISOBUTYRYL-COA cpd00482 MNXM275 2pg 2-Phospho-D-glycerate C3H4O7P 184 ModelSEED -3 1 0 null 0 -371.9 0.290854 3:1.65;4:6.81;9:3.49;11:14.91 11:-2.95 null null null OC[C@H](C(=O)[O-])OP(=O)([O-])[O-] GXIURPTVHJPJLF-UWTATZPHSA-K HMDB00362;HMDB03391;HMDB62707 30485 17835;11651;1267;12986;21028;39868;24344;58289;88350 InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1 C00631 2pg 2-PG cpd00483 MNXM359 3hanthrn 3-Hydroxyanthranilate C7H6NO3 152 ModelSEED -1 1 0 null 0 -88.47 1.12185 6:17.59;7:1.94;11:10.37 6:4.82;11:-6.07 null null null [O-]C(=O)c1cccc(c1N)O WJXSWCUQABXPFS-UHFFFAOYSA-M HMDB01476 30487 15793;1536;39887;36559;11800;11826;20061;61149;61150 InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)/p-1 C00632 3hanthrn 3-HYDROXY-ANTHRANILATE;CPD-9520 cpd00484 MNXM577 4hbald p-Hydroxybenzaldehyde C7H6O2 122 ModelSEED 0 1 0 null 0 -39.83 0.902703 9:7.32 9:-7.42;7:-7.1 null null null O=Cc1ccc(cc1)O RGHHSNMVTDWUBI-UHFFFAOYSA-N HMDB11718 17597;12002;1857;20396;43009 InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H C00633 4hbald 4-HYDROXYBENZALDEHYDE cpd00485 MNXM721 man1p D-Mannose1-phosphate C6H11O9P 259 ModelSEED -2 1 0 null 0 -430.78 1.50566 13:6.52;12:1.48;16:15.2;11:14.6;7:12.66;15:13.54 7:-3.74;11:-3.51;15:-3.49;16:-2.9;2:-4.13 null null null OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H]([C@H]([C@@H]1O)O)O HXXFSFRBOHSIMQ-RWOPYEJCSA-L HMDB06330;HMDB01436 532531 18205;10261;12327;22404;43854;35374;21058;4210;58409 InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5+,6-/m1/s1 C00636 man1p MANNOSE-1P cpd00486 MNXM518 id3acald Indoleacetaldehyde C10H9NO 159 ModelSEED 0 1 0 null 0 28.87 1.56393 5:18.93;8:14.95 12:-6.88;3:-7.54 null null null O=CCc1c[nH]c2c1cccc2 WHOOUMGHGSPMGR-UHFFFAOYSA-N HMDB01190 18086;11477;14445;24798;5902 InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2 C00637 id3acald INDOLE_ACETALDEHYDE cpd00487 MNXM96037 Higher fatty acid Higher fatty acid C3H4O2R 73 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC* 174602;30495;382571;382577 15904;13655;14529;25075;6528;57560;13652 C00638 Long-Chain-Fatty-Acids cpd00488 MNXM1001 PGF2a PGF2a C20H33O5 353 ModelSEED -1 1 0 null 0 -119.47 1.55833 8:15.22;23:4.36;10:14.55;16:17.68 8:-2.86;10:-2.87;16:-1.63 null null null CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=C\CCCC(=O)[O-])O)O PXGPLTODNUVGFL-YNNPMVKQSA-M 879535 15553;10913;26327;8516;57404 InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 C00639 5Z13E-15S-9-ALPHA11-ALPHA15-TRIHY cpd00489 MNXM485 4hphac 4-Hydroxyphenylacetate C8H7O3 151 ModelSEED -1 1 0 null 0 -89.36 0.86626 9:4;11:9.51 11:-5.96 null null null [O-]C(=O)Cc1ccc(cc1)O XQXPVVBIMDBYFF-UHFFFAOYSA-M HMDB00020 18101;12014;1874;20419;40091;48999 InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C00642 4hoxpac 4-HYDROXYPHENYLACETATE cpd00490 MNXM722724 5-Hydroxy-L-tryptophan 5-Hydroxy-L-tryptophan C11H12N2O3 220 ModelSEED 0 1 0 null 0 -64.48 1.57029 12:9.8;15:2.15;5:17.34 3:-0.84;14:9.18;12:-5.51 null null null [O-]C(=O)[C@@H]([NH3+])Cc1c[nH]c2c1cc(O)cc2 LDCYZAJDBXYCGN-VIFPVBQESA-N HMDB00472;HMDB00504;HMDB15571 209911 17780;12133;20577;2064;28171;20595;2081;58266 InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1 C00643;C01017 5-HYDROXY-TRYPTOPHAN cpd00491 MNXM90126 mnl1p D-mannitol-1-phosphate C6H13O9P 261 ModelSEED -2 1 0 null 0 -437.94 0.909703 15:6.77;6:14.47;12:15.2;4:12.93;8:13.7;14:1.78 6:-3.49;4:-3.49;8:-3.37;12:-2.9;10:-3.36 null null null OC[C@H]([C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)O GACTWZZMVMUKNG-KVTDHHQDSA-L HMDB01530 16298;12997;21051;4205;61381 InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2/t3-,4-,5-,6-/m1/s1 C00644 mnl1p MANNITOL-1P cpd00492 MNXM2403 acmana N-Acetyl-D-mannosamine C8H15NO6 221 ModelSEED 0 1 0 null 0 -212.63 1.63473 4:15.78;6:14.38;11:13.26;15:14.97;8:11.94 4:-4.16;11:-3.49;15:-2.9;6:-3.38;8:-4.13;7:-4.06 null null null OC[C@H]1O[CH](O)[C@H]([C@H]([C@@H]1O)O)NC(=O)C MBLBDJOUHNCFQT-XAMCCFCMSA-N HMDB62724 4085214 17122;12459;12573;21538;58019;7141;63153 InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6-,7-,8-/m0/s1 C00645 acmana N-acetyl-D-mannosamine cpd00493 MNXM366 pyam5p Pyridoxamine phosphate C8H12N2O5P 248 ModelSEED -1 1 0 null 0 -244.68 1.65739 15:6.74;10:8.17;14:1.75 11:9.19;10:-5.89;7:4.57 null null null [NH3+]Cc1c(COP(=O)([O-])[O-])cnc(c1O)C ZMJGSOSNSPKHNH-UHFFFAOYSA-M HMDB01555 965146 18335;14979;14980;26427;45037;8670;58451 InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)/p-1 C00647 pyam5p PYRIDOXAMINE-5P cpd00494 MNXM97038 4-Hydroxymandelonitrile 4-Hydroxymandelonitrile C8H7NO2 149 ModelSEED 0 1 0 null 0 -34.8 5.00194 11:9.46;8:12.04 11:-5.96;8:-4.15 null null null O[CH](c1ccc(cc1)O)C#N HOOOPXDSCKBLFG-UHFFFAOYSA-N 18115;12009;1870;20411 InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H C00650 CPD-12889 cpd00495 MNXM2086 4-Methylene-L-glutamate 4-Methylene-L-glutamate C6H8NO4 158 ModelSEED -1 1 0 null 0 -144.73 0.654979 10:1.93;5:4.39 9:9.48 null null null [NH3+][C@H](C(=O)[O-])CC(=C)C(=O)[O-] RCCMXKJGURLWPB-BYPYZUCNSA-M 17299;12026;20444;48031;1899;20445;58733 InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/p-1/t4-/m0/s1 C00651 CPD-1774 cpd00496 MNXM778 Dara14lac D-Arabinono-1,4-lactone C5H8O5 148 ModelSEED 0 1 0 null 0 -179.36 1.09081 6:13.97;8:14.9;9:12.04 6:-3.54;9:-4.08;8:-2.91;10:-7.45 null null null OC[C@H]1OC(=O)[C@H]([C@@H]1O)O CUOKHACJLGPRHD-JJYYJPOSSA-N 16292;12914;20913;4102 InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4+/m1/s1 C00652 Dara14lac CPD-356 cpd00497 MNXM298 xmp XMP C10H11N4O9P 363 ModelSEED -2 1 0 null 0 -364.43 2.78495 23:6.7;19:14.18;22:1.71;4:14.98;17:12.87;12:7.58 12:-6.43;19:-3.51;17:-3.66;7:2.59;10:-4.28;4:-1 null null null O=c1[nH]c(=O)c2c([nH]1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-] DCTLYFZHFGENCW-UUOKFMHZSA-L HMDB01554;HMDB62755 111584 15652;10067;10938;15324;27328;57464 InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/p-2/t3-,5-,6-,9-/m1/s1 C00655 xmp XANTHOSINE-5-PHOSPHATE cpd00498 MNXM163143 2ahbut 2-Aceto-2-hydroxybutanoate C6H9O4 145 ModelSEED -1 1 0 null 0 -151.56 0.452365 6:17.36;8:3.6;5:12.34 7:-8.15;5:-4.5 null null null CCC(C(=O)C)(C(=O)[O-])O VUQLHQFKACOHNZ-UHFFFAOYSA-M 982 InChI=1S/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1 C00659 cpd00499 MNXM1723 g16bp D-glucose-1,6-biphosphate C6H12O12P2 338 ModelSEED -2 1 0 null 0 -643.28 1.49389 4:6.33;19:6.96;15:13.56;3:1.31;10:12.66;18:1.96 10:-3.74;13:-3.51;15:-3.49;8:-4.13 null null null O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@@H]([C@@H]([C@H]1O)O)OP(=O)([O-])[O-] RWHOZGRAXYWRNX-VFUOTHLCSA-J HMDB03514 18148;10243;12319;22387;42761;58392 InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/p-4/t2-,3-,4+,5-,6-/m1/s1 C01231 ALPHA-GLUCOSE-16-BISPHOSPHATE cpd00501 MNXM679 g1p-B beta-D-Glucose 1-phosphate C6H11O9P 259 ModelSEED -2 1 0 null 0 -430.78 1.50566 13:6.52;12:1.48;16:15.2;11:14.6;7:12.66;15:13.54 7:-3.74;11:-3.51;15:-3.49;16:-2.9;2:-4.13 null null null OC[C@H]1O[C@@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)O)O HXXFSFRBOHSIMQ-DVKNGEFBSA-L 16218;10398;12374;22796;26049;28149;8142;57684 InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6+/m1/s1 C00663 g1p_B CPD-448 cpd00502 MNXM915 5-Formiminotetrahydrofolate 5-Formiminotetrahydrofolate C20H22N8O6 470 ModelSEED -2 1 0 null 0 -106.95 3.2377 30:2.15;24:15.9;9:10.8;33:3.86 9:-3.34;13:6.04;8:3.24;16:-6.31;24:-3.58;15:2.69 null null null N=CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])CNc2c1c(=O)[nH]c(n2)N YCWUVLPMLLBDCU-STQMWFEESA-L HMDB01534 70919 15639;12126;18603;2056;57456 InChI=1S/C20H24N8O6/c21-9-28-12(8-24-16-15(28)18(32)27-20(22)26-16)7-23-11-3-1-10(2-4-11)17(31)25-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,21,23H,5-8H2,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)/p-2/t12-,13-/m0/s1 C00664 5forthf CPD-671 cpd00503 MNXM651 f26bp D-Fructose 2,6-bisphosphate C6H12O12P2 338 ModelSEED -2 1 0 null 0 -644.17 1.29798 19:6.95;10:13.69;7:12.51;18:1.94;13:1.27;14:6.3 3:-4.27;7:-3.86;10:-3.35;11:-3.52 null null null OC[C@]1(O[C@@H]([C@H]([C@@H]1O)O)COP(=O)([O-])[O-])OP(=O)([O-])[O-] YXWOAJXNVLXPMU-ZXXMMSQZSA-J HMDB01047 30533 28602;12351;20933;4122;42586;58579 InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6+/m1/s1 C00665 f26bp CPD-535 cpd00504 MNXM644 26dap-LL LL-2,6-Diaminopimelate C7H14N2O4 190 ModelSEED 0 1 0 null 0 -163.68 0.604949 5:1.85;12:2.59 4:9.83;11:9.23 null null null [NH3+][C@H](C(=O)[O-])CCC[C@@H](C(=O)[O-])[NH3+] GMKMEZVLHJARHF-WHFBIAKZSA-N HMDB01370 16026;21429;6341;47031;13192;21428;57609 InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 C00666 26dap_LL LL-DIAMINOPIMELATE cpd00506 MNXM412 glucys gamma-Glutamylcysteine C8H13N2O5S 249 ModelSEED -1 1 0 null 0 -190.374 1.03631 2:15.6;15:1.89;8:10.12;6:3.29 14:9.24;8:-9.63;2:-4.6 null null null SC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] RITKHVBHSGLULN-WHFBIAKZSA-M HMDB01049 174393 17515;10566;10570;12400;12404;17971;24185;24194;39975;58173 InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/p-1/t4-,5-/m0/s1 C00669 glucys L-GAMMA-GLUTAMYLCYSTEINE cpd00507 MNXM367 g3pc Glycerophosphocholine C8H20NO6P 257 ModelSEED 0 1 0 null 0 -254.99 2.05765 11:13.98;13:15.66;4:1.86 11:-3.22;13:-2.89 null null null OC[C@H](COP(=O)(OCC[N+](C)(C)C)[O-])O SUHOQUVVVLNYQR-MRVPVSSYSA-N 1498750 16870;10646;12841;12847;14343;26697;41458;55397;76433 InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1 C00670 g3pc L-1-GLYCERO-PHOSPHORYLCHOLINE cpd00508 MNXM439 3mop 3MOP C6H9O3 129 ModelSEED -1 1 0 null 0 -109.64 0.396045 7:3.52 4:-9.72 null null null [O-]C(=O)C(=O)[C@H](CC)C JVQYSWDUAOAHFM-BYPYZUCNSA-M 15614;18567;213;401;35146;10888;11049;18568;18755 InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1/t4-/m0/s1 C00671 3mop 2-KETO-3-METHYL-VALERATE cpd00509 MNXM789 2dr1p deoxyribose-1-phosphate C5H9O7P 213 ModelSEED -2 1 0 null 0 -354.28 1.17941 9:14.09;10:1.51;11:6.54;13:14.94 9:-3.15;2:-4.03;13:-2.9 null null null OC[C@H]1O[C@@H](C[C@@H]1O)OP(=O)([O-])[O-] KBDKAJNTYKVSEK-VPENINKCSA-L HMDB01351 112032 11563;28542;1081;19558;57259;58576 InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+,5+/m0/s1 C00672 2dr1p DEOXY-D-RIBOSE-1-PHOSPHATE cpd00510 MNXM2179 2dr5p deoxyribose-5-phosphate C5H9O7P 213 ModelSEED -2 1 0 null 0 -354.28 1.17941 4:6.77;3:1.78;11:14.27;13:12.52 11:-3.15;9:-4;13:-3.88 null null null O[C@H]1C[CH](O[C@@H]1COP(=O)([O-])[O-])O ALQNUOMIEBHXQG-CRCLSJGQSA-L HMDB01031 6787328 16132;1082;11566;19559;42055;40923;40516;40921;55513;57651;62877 InChI=1S/C5H11O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h2,4-5,7-8H,1,3H2,(H2,9,10,11)/p-2/t4-,5+/m0/s1 C00673 2dr5p DEOXY-RIBOSE-5P cpd00511 MNXM2200 Androstanedione Androstanedione C19H28O2 288 ModelSEED 0 1 0 null 0 -36.26 7.19468 16:19.78 21:-7.11;19:-7.72 null null null O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C RAJWOBJTTGJROA-WZNAKSSCSA-N HMDB00899;HMDB11608 15994;12168;20639;2137;40140 InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1 C00674 CPD-342 cpd00512 MNXM34215 Deoxynucleoside 3'-phosphate Deoxynucleoside 3'-phosphate C5H9O6PR 197 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](C[C@@H]1OP(=O)([O-])[O-])* 131705;19252;37014 C00675 Deoxy-Ribonucleoside-3P cpd00513 MNXM6057 Deoxynucleoside 5'-phosphate Deoxynucleoside 5'-phosphate C5H9O6PR 197 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])* 18241;11395;13587;14120;19253;23637;4423;4425;37016;65317 C00676 Deoxy-Ribonucleoside-Monophosphates cpd00514 MNXM96330 Deoxynucleoside triphosphate Deoxynucleoside triphosphate C5H9O12P3R 355 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(OP(=O)(OP(=O)(O)[O-])[O-])OC[C@H]1O[C@H](C[C@@H]1O)* 16381;14121;37072;4426;61560 C00677 Deoxy-Ribonucleoside-Triphosphates cpd00515 MNXM854 5d4dglcr 5-Dehydro-4-deoxy-D-glucarate C6H6O7 190 ModelSEED -2 1 0 null 0 -263.36 0.529171 12:13.32;13:14.91;1:3.34;8:2.5;5:15.61 13:-3.2;10:-9.71;12:-4.06 null null null O[C@H]([C@H](CC(=O)C(=O)[O-])O)C(=O)[O-] QUURPCHWPQNNGL-ZAFYKAAXSA-L 16369;12117;2048;20561;35453;42819;35454;42815;43704 InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4+/m0/s1 C00679 5d4dglcr;5dh4dglc 5-KETO-4-DEOXY-D-GLUCARATE cpd00516 MNXM529 26dap-M meso-2,6-Diaminopimelate C7H14N2O4 190 ModelSEED 0 1 0 null 0 -163.68 0.604949 5:1.85;12:2.59 4:9.83;11:9.23 null null null [NH3+][C@H](C(=O)[O-])CCC[C@H](C(=O)[O-])[NH3+] GMKMEZVLHJARHF-SYDPRGILSA-N 16488;10598;25204;40838;30308;12822;12823;12825;25203;57791 InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+ C00680 26dap__M MESO-DIAMINOPIMELATE cpd00517 MNXM145527 1ag3p 1-Acyl-sn-glycerol 3-phosphate C4H8O7PR 199 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@@H](COP(=O)([O-])[O-])COC(=O)* 1500580;1500604;1602447;76112 16975;11227;18993;590;17088;13726;22224;2460;57970;74916;76629;77589;78166 C00681;C03849 1ag3p_SC ACYL-SN-GLYCEROL-3P cpd00518 MNXM1102 2hmcnsad 2-Hydroxymuconic semialdehyde C6H5O4 141 ModelSEED -1 1 0 null 0 -108.82 1.06928 8:11.69;9:3.53 8:-6.12;1:-4.95 null null null O=C/C=C\CC(=O)C(=O)[O-] KGLCZTRXNNGESL-WFTYEQLWSA-M 17236;11599;1168;19653;58068;66943;67110;71198;71207 InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/p-1/b2-1+,5-3- C00682 2hmcnsad HYDROXYMUCONATE-SALD cpd00519 MNXM89955 mmcoa-S D-methylmalonyl-CoA C25H35N7O19P3S 863 ModelSEED -5 1 0 null 0 -863.85 3.54606 30:2.6;26:2.01;21:1.46;54:3.6;22:6.72 17:4.19;9:-3.48;8:-9.18 null null null O=C(NCCSC(=O)[C@H](C(=O)[O-])C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O MZFOKIKEPGUZEN-IBNUZSNCSA-I HMDB02310 71019 15466;11038;11068;18742;384;43874;57327 InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t12-,13+,16+,17+,18-,22+/m0/s1 C00683 mmcoa__S D-METHYL-MALONYL-COA cpd00520 MNXM1209 2-Dehydro-3-deoxy-L-pentonate 2-Dehydro-3-deoxy-L-pentonate C5H7O5 147 ModelSEED -1 1 0 null 0 -183.72 0.442672 1:2.91;4:15.2;7:16.13;10:14.32 7:-2.88;9:-9.71;10:-3 null null null [O-]C(=O)C(=O)C[C@H](CO)O UQIGQRSJIKIPKZ-GSVOUGTGSA-M 17647;1061;19533;35173;1063;11555;11557;17238;19532;19536 InChI=1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/p-1/t3-/m1/s1 C00684 CPD-1134 cpd00521 MNXM451 dtdp4d6dg dTDP-4-oxo-6-deoxy-D-glucose C16H22N2O15P2 544 ModelSEED -2 1 0 null 0 -680.33 2.86294 20:2.48;30:13.67;29:10.58;13:14.36;24:1.68;9:9.33 9:-5.74;33:-3.84;13:-3.14;30:-3.77 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@H](C)C(=O)[C@@H]([C@H]1O)O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O PSXWNITXWWECNY-UCBTUHGZSA-L HMDB60081 16128;10510;14081;23542;57649;62829 InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,12+,13-,15-/m1/s1 C11907 dtdp4d6dg DTDP-DEOH-DEOXY-GLUCOSE cpd00522 MNXM2371 dtdp4d6dm dTDP-4-oxo-L-rhamnose C16H22N2O15P2 544 ModelSEED -2 1 0 null 0 -680.33 2.86294 20:2.48;30:13.67;29:10.58;13:14.36;24:1.68;9:9.33 9:-5.74;33:-3.84;13:-3.14;30:-3.77 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@@H](C)C(=O)[C@H]([C@H]1O)O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O PSXWNITXWWECNY-LPVGZGSHSA-L 15744;10511;14082;23543;45868;57494;62830 InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8-,9+,10+,12+,13+,15+/m0/s1 C00688 dtdp4d6dm DTDP-DEOH-DEOXY-MANNOSE cpd00523 MNXM448 tre6p Trehalose 6-phosphate C12H21O14P 421 ModelSEED -2 1 0 null 0 -589.26 2.98672 26:6.77;8:12.35;16:13.35;17:12.86;25:1.78;23:13.83 8:-3.74;16:-3.74;21:-3.51;13:-3.51;23:-3.49;17:-3.49 null null null OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(=O)([O-])[O-])[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O LABSPYBHMPDTEL-LIZSDCNHSA-L HMDB01124 868701 18283;10201;12285;15252;22364;58429 InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 C00689 tre6p TREHALOSE-6P cpd00524 MNXM676 2ins 2-Inosose C6H10O6 178 ModelSEED 0 1 0 null 0 -213.4 1.28396 5:18.52;4:15.98;8:13.16;10:14.02;6:15.01;11:8.6 11:-3.82;10:-3.82;12:-8.65;4:-3.5;8:-3.52;6:-3.52 null null null O[C@@H]1[C@@H](O)[C@H](O)[C@H](C(=O)[C@H]1O)O VYEGBDHSGHXOGT-HYFGLKJPSA-N 17811;11435;19339;900 InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2-,3+,4+,5- C00691 2ins CPD-14808 cpd00525 MNXM955 uamag UDP-N-acetylmuramoyl-L-alanyl-D-glutamate C28H39N5O23P2 875 ModelSEED -4 1 0 null 0 -958.02 3.90679 49:3.07;25:2.38;51:9.4;14:1.66;56:4.07;43:12.87 43:-3.6;40:-3.51;51:-5.7;16:-3.49 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)[O-])C)C)NC(=O)C OJZCATPXPWFLHF-HPUCEMLMSA-J 16970;13461;13482;22125;9832;46143;57968;83900 InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/p-4/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27+/m0/s1 C00692 uamag UDP-AA-GLUTAMATE cpd00526 MNXM450 CA Cholate C24H39O5 407 ModelSEED -1 1 0 null 0 -165.99 7.10531 26:18.3;28:4.48 26:-1.47;10:-0.73;19:-0.16 null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)[O-])C)C)O)C BHQCQFFYRZLCQQ-OELDTZBJSA-M HMDB00619 193451 16359;1694;20223;23210;29077;41494;29747;11895;13978;20216;23168;57748 InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 C00695 cholate CHOLATE cpd00527 MNXM904 Prostaglandin D2 Prostaglandin D2 C20H31O5 351 ModelSEED -1 1 0 null 0 -112.91 1.45179 16:17.75;7:17.38;23:4.4;8:14.79 16:-1.6;8:-2.88;10:-7.54 null null null CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@@H]([C@@H]1C/C=C\CCCC(=O)[O-])O)O BHMBVRSPMRCCGG-OUTUXVNYSA-M HMDB01403 2161634;879629 15555;10916;246;26321;45044;57406 InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1 C00696 5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O cpd00528 MNXM724 n2 N2 N2 28 ModelSEED 0 1 0 null 0 4.4694 0.5 null null null N#N IJGRMHOSHXDMSA-UHFFFAOYSA-N HMDB01371 17997;13388;14660;25365;43128;7593;30099;30102 InChI=1S/N2/c1-2 C00697 n2 NITROGEN-MOLECULE cpd00530 MNXM1860 xtp XTP C10H12N4O15P3 521 ModelSEED -3 1 0 null 0 -780.43 2.79562 23:2.48;27:0.84;30:1.76;14:13.03;15:7.3;31:7.93 15:-6.43;9:3.12;14:-3.66;6:-1 null null null O=c1[nH]c(=O)c2c([nH]1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-] CAEFEWVYEZABLA-UUOKFMHZSA-J HMDB00293 2509848 10049;59885;61314 InChI=1S/C10H15N4O15P3/c15-5-3(1-26-31(22,23)29-32(24,25)28-30(19,20)21)27-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H2,12,13,17,18)/p-4/t3-,5-,6-,9-/m1/s1 C00700 xtp XTP cpd00531 MNXM1562 hg2 Mercury Hg 201 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [Hg+2] BQPIGGFYSBELGY-UHFFFAOYSA-N HMDB03625 16793;13370;25199;25200;49640;5714 InChI=1S/Hg/q+2 C00703 hg2 HG+2 cpd00532 MNXM162331 o2s O2- O2 33 ModelSEED -1 1 0 null 0 3.9197 0.5 1:5.8 1:-6.82 null null null [O-][O] InChI=1S/HO2/c1-2/h1H/rad cpd00533 MNXM411 dcdp dCDP C9H13N3O10P2 385 ModelSEED -2 1 0 null 0 -513.54 1.83592 23:-16.06;22:3.29;14:14.21;19:7.12 7:2.4;15:1.68;1:-7.29;14:-3.14;5:-4.15 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O)[O-])[O-])n1ccc(nc1=O)N FTDHDKPUHBLBTL-SHYZEUOFSA-K HMDB01245 28846;10492;19241;49966;58593 InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1 C00705 dcdp DCDP cpd00534 MNXM163 I- I- I 127 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [I-] XMBWDFGMSWQBCA-UHFFFAOYSA-M HMDB12238;HMDB59634 209785;209818;622410 16382;14460;49698;5946;43451;5591;50317 InChI=1S/HI/h1H/p-1 C00708;C05590 i CPD-387 cpd00536 MNXM306 oleac Oleate C18H33O2 281 ModelSEED -1 1 0 null 0 -38.47 1.33018 15:4.99 null null null CCCCCCCC/C=C\CCCCCCCC(=O)[O-] ZQPPMHVWECSIRJ-KTKRTIGZSA-M HMDB00207;HMDB02066 16196;104361;25664;44741;7741;30823;14684;25663 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9- C00712 ocdcea OLEATE-CPD cpd00537 MNXM67584 Panose Panose C18H32O16 504 ModelSEED 0 1 0 null 0 -535.24 4.52507 29:12.39;23:13.23;14:14.13;9:13.65;18:12.83;15:11.55 29:-3.74;14:-3.73;32:-3.51;21:-3.51;23:-3.49;9:-3.52 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O ZCLAHGAZPPEVDX-MQHGYYCBSA-N HMDB29937 7912 InChI=1S/C18H32O16/c19-1-5(22)9(24)16(6(23)2-20)34-18-15(30)13(28)11(26)8(33-18)4-31-17-14(29)12(27)10(25)7(3-21)32-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11+,12-,13-,14+,15+,16+,17-,18+/m0/s1 C00713 CPD-13556 cpd00538 MNXM2922 Pterin Pterin C6H5N5O 163 ModelSEED 0 1 0 null 0 33.38 2.76536 7:10 4:-6.46;12:-8.71;7:-4.4;5:0.14 null null null Nc1nc2nccnc2c(=O)[nH]1 HNXQXTQTPAJEJL-UHFFFAOYSA-N HMDB00802 18265;11513;26374;37105;44992;44990;8627 InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12) C00715 CPD-16478 cpd00540 MNXM289 glyb Betaine C5H11NO2 117 ModelSEED 0 1 0 null 0 -31.03 1.96262 7:2.26 null null null [O-]C(=O)C[N+](C)(C)C KWIUHFFTVRNATP-UHFFFAOYSA-N HMDB00043;HMDB59606 352015;6798202 17750;13895;15264;22858;24370;27128;29050;3073;41139;12531;41134 InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 C00719 glyb BETAINE cpd00541 MNXM1484 lipt Lipoate C8H13O2S2 205 ModelSEED -1 1 0 null 0 -63.98 1.55567 11:4.52 null null null [O-]C(=O)CCCC[CH]1SSCC1 AGBQKNBQESQNJD-SSDOTTSWSA-M HMDB01451;HMDB14312 16494;146958;25058;6492;30313;14519;25056;30314;43796;30315;43790;83088 InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/p-1/t7-/m1/s1 C00725;C16241 lipoate;lipt LIPOIC-ACID cpd00542 MNXM2142 R-CN R-CN CNR 27 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C#N 18379;13212;13426;13660;25547;29349;7584 C00726 Nitriles cpd00543 MNXM2145 Orcinol Orcinol C7H8O2 124 ModelSEED 0 1 0 null 0 -51.01 1.06704 8:9.04;9:11.09 8:-6.01;9:-6.01 null null null Cc1cc(O)cc(c1)O OIPPWFOQEKKFEE-UHFFFAOYSA-N 16536;14697;25694;7780 InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3 C00727 ORCINOL-CPD cpd00544 MNXM2718 Tropine Tropine C8H15NO 141 ModelSEED 0 1 0 null 0 10000000 10000000 9:15.19 2:9.7;9:-2.72 null null null O[CH]1C[CH]2CC[CH](C1)[NH+]2C CYHOMWAPJJPNMW-RNLVFQAGSA-O 15742;14963;26363;45199;8609;15884;15269;27158;9758;57493;57554 InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1/t6-,7+,8- C00729;C02066 PSEUDOTROPINE;TROPINE cpd00545 MNXM88404 Ubenimex Ubenimex C16H24N2O4 308 ModelSEED 0 1 0 null 0 -115.19 1.24109 22:12.77;12:15.92;18:3.23 22:-3.78;9:8.35;12:-4.87 null null null O[C@@H]([C@@H](Cc1ccccc1)[NH3+])C(=O)N[C@@H](C(=O)[O-])CC(C)C VGGGPCQERPFHOB-MCIONIFRSA-N 3070 InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13-,14+/m1/s1 C00732 BESTATIN cpd00546 MNXM543 Cortisol Cortisol C21H30O5 362 ModelSEED 0 1 0 null 0 -130.78 6.83014 18:14.96;23:14.03;26:12.76;22:19.44 25:-4.84;18:-2.85;20:-8.56;23:-3.23;26:-3.77 null null null OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C JYGXADMDTFJGBT-VWUMJDOOSA-N HMDB00063;HMDB14879 193977;194011 17650;14023;24633;3893;58221 InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 C00735 CORTISOL cpd00547 MNXM55 cll_451 Cysteine C3H7NO2S 121 ModelSEED 0 1 0 null 0 -83.394 0.697389 5:2.35;7:10.17 4:9.05;7:-9.63 null null null [O-]C(=O)[CH]([NH3+])CS XUJNEKJLAYXESH-REOHCLBHSA-N HMDB00574 111707;352016;379721;5668576 15356;14061;23508;4050;17561;13095;21261;41227;41700;41768;41781;41811;6207;32442;32443;32445;32456;32457;32458;35235;35237 InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 C00097;C00736 cys__L CYS cpd00548 MNXM1274 D-Hexose D-Hexose C6H12O6 180 ModelSEED 0 1 0 null 0 -218.28 1.54422 8:15.28;12:13.87;10:14.69;6:13.03;11:11.61 12:-3.73;10:-3.51;11:-4.26;3:-4.09;6:-3.49;8:-2.9 null null null OC[CH]1O[CH](O)[CH]([CH]([CH]1O)O)O HMDB62170 4194 C00738 Aldopyranoses;D-Hexoses cpd00549 MNXM975 lys-D D-Lysine C6H15N2O2 147 ModelSEED 1 1 0 null 0 -84.04 0.559228 6:2.74 4:9.44;10:10.29 null null null [NH3+]CCCC[C@H](C(=O)[O-])[NH3+] KDXKERNSBIXSRK-RXMQYKEDSA-O 16855;12994;21046;4203;42062;32556;32557;32558 InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m1/s1 C00739 lys__D CPD-219 cpd00550 MNXM694 ser-D D-Serine C3H7NO3 105 ModelSEED 0 1 0 null 0 -124.15 0.312619 7:15.26;5:2.03 7:-2.78;4:8.93 null null null [O-]C(=O)[C@H]([NH3+])CO MTCFGRXMJLQNBG-UWTATZPHSA-N HMDB03406 16523;13019;143888;21090;42262;4245;32840;32841;35247 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1 C00740 ser__D D-SERINE cpd00551 MNXM1467 cll_453 DTYL C4H6O2 86 ModelSEED 0 1 0 null 0 -61.64 0.458926 3:15.98 4:-8.29 null null null CC(=O)C(=O)C QSJXEFYPDANLFS-UHFFFAOYSA-N HMDB03407 16583;14134;4479 InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3 C00741 diact DIACETYL cpd00552 MNXM996 F- F- F 19 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [F-] KRHYYFGTRYWZRS-UHFFFAOYSA-M HMDB00662 17051;14271;49593;5113;29228;50314 InChI=1S/FH/h1H/p-1 C00742;C16487 F- cpd00553 MNXM2692 Macrocin Macrocin C45H76NO17 902 ModelSEED 1 1 0 null 0 10000000 10000000 28:13.93;11:13.11;63:14.35;60:12.66;22:14.74;26:13.49 6:7.2;63:-3.47;26:-3.54;22:-3.22;34:-2.91;60:-3.52 null null null O=CC[C@H]1C[C@@H](C)C(=O)/C=C/C(=C/[C@@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)[NH+](C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)O)O)C)O)CC)CO[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1OC)O)O)/C UFUYRGNJTFAODM-HQCAVAADSA-O 17371;14551;25104;6626;76820 InChI=1S/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3/p+1/b14-13+,22-17+/t23-,24+,25-,26-,27+,28+,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45-/m1/s1 C00744 MACROCIN cpd00554 MNXM1254 Nicotine Nicotine C10H14N2 162 ModelSEED 0 1 0 null 0 80.59 1.7132 11:8.26;3:2.7 null null null C[NH+]1CCC[C@H]1c1cccnc1 SNICXCGAKADSCV-JTQLQIEISA-O HMDB01934;HMDB01001;HMDB05069;HMDB13119;HMDB13120;HMDB13135;HMDB13323;HMDB13644;HMDB13661;HMDB13666;HMDB13673;HMDB13697;HMDB14330 17688;14653;25536;44268;7562;18723;59806 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m0/s1 C00745;C16150 NICOTINE cpd00555 MNXM66170 OT OT C43H66N12O12S2 1006 ModelSEED 0 1 0 null 0 -308.05 6.25943 43:15.13;69:9.51;25:14.84;12:14.56;10:13.88;45:14.27 40:6.96;43:-4.45;10:-4.45;25:-4.61;45:-4.53;55:-4.5 null null null CC[C@@H]([C@@H]1NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@@H]([NH3+])CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCC(=O)N)CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N)CC(C)C)C XNOPRXBHLZRZKH-DSZYJQQASA-O HMDB02865 7872 InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/p+1/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1 C00746 cpd00556 MNXM1292 Pyridine Pyridine C5H5N 79 ModelSEED 0 1 0 null 0 44.52 1.60883 6:5.12 null null null c1cccnc1 JUJWROOIHBZHMG-UHFFFAOYSA-N HMDB00926 175973 16227;14974;26415;8662 InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H C00747 PYRIDINE;PYRIDINE-RING cpd00557 MNXM82173 sheme Siroheme C42H36FeN4O16 908 ModelSEED -8 1 0 null 0 10000000 10000000 53:2.84;45:3.21;22:3.88;43:3.67;20:3.46;50:4.09 null null null [O-]C(=O)CC[C@@H]1C2=CC3=NC(=Cc4n5[Fe]N2C(=CC2=NC(=Cc5c(c4CCC(=O)[O-])CC(=O)[O-])[C@@]([C@@H]2CCC(=O)[O-])(C)CC(=O)[O-])[C@@]1(C)CC(=O)[O-])C(=C3CC(=O)[O-])CCC(=O)[O-] DLKSSIHHLYNIKN-QIISWYHFSA-D 28599;26690;9166;60052 InChI=1S/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-10/t23-,24-,41+,42+;/m1./s1 C00748 sheme SIROHEME cpd00558 MNXM408 sprm Spermine C10H30N4 206 ModelSEED 4 1 0 null 0 15.6 2.04072 5:11.1;1:8.74;14:8.14;10:10.5 null null null [NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+] PFNFFQXMRSDOHW-UHFFFAOYSA-R HMDB01256 141342;353560 15746;15098;26734;45583;9219;45725 InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2/p+4 C00750 sprm SPERMINE cpd00559 MNXM292 sql Supraene C30H50 410 ModelSEED 0 1 0 null 0 161.68 3.15853 null null null C/C(=C\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/CC/C=C(/CCC=C(C)C)\C YYGNTYWPHWGJRM-AAJYLUCBSA-N HMDB00256 191269 15440;10795;10843;15104;26746;9245 InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+ C00751 sql SQUALENE cpd00560 MNXM22284 Tungsten Tungsten W 1 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [W] WFKWXMTUELFFGS-UHFFFAOYSA-N 27998;27170;9779;52462 InChI=1S/W C00753 cpd00561 MNXM754 vanln Vanillin C8H8O3 152 ModelSEED 0 1 0 null 0 -64.66 1.15841 7:7.81 4:-6.5;10:-7.29;7:-6.56 null null null COc1cc(C=O)ccc1O MWOOGOJBHIARFG-UHFFFAOYSA-N HMDB12308 18346;15302;1842;20380;48387 InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 C00755 vanln VANILLIN cpd00562 MNXM2410 OCTANOL 1-Octanol C8H18O 130 ModelSEED 0 1 0 null 0 -33.81 0.636781 9:16.84 9:-1.99 null null null CCCCCCCCO KBPLFHHGFOOTCA-UHFFFAOYSA-N HMDB01183 16188;11269;25642;25643;44579;660;37868 InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3 C00756 OCTANOL cpd00563 MNXM1416 Berberine Berberine C20H18NO4 336 ModelSEED 1 1 0 null 0 -7.68 4.62176 19:-9.26;21:-7.76;22:-7.07;24:-6.37 null null null COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 YBHILYKTIRIUTE-UHFFFAOYSA-N HMDB03409 16118;13893;22753;3066;41098 InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 C00757 BERBERINE cpd00564 MNXM3925 Bergaptol Bergaptol C11H6O4 202 ModelSEED 0 1 0 null 0 -84.62 3.03048 8:7.65 14:-7.34;8:-6.29;13:-2.8 null null null O=c1ccc2c(o1)cc1c(c2[O-])cco1 GIJHDGJRTUSBJR-UHFFFAOYSA-M HMDB13679 17377;12136;13894;22755;22756;3068;77728 InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H/p-1 C00758 BERGAPTOL cpd00565 MNXM2362 Coniferin Coniferin C16H22O8 342 ModelSEED 0 1 0 null 0 -210.29 2.13506 21:13.53;24:15.76;22:14.56;23:12.65;20:15.1 23:-3.74;22:-3.51;21:-3.49;14:-4.11;20:-2.9;24:-2.53 null null null OC/C=C/c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O SFLMUHDGSQZDOW-FAOXUISGSA-N HMDB13682;HMDB36585 16220;14015;23370;3857 InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1 C00761 CPD-1777 cpd00566 MNXM898 Cortisone Cortisone C21H28O5 360 ModelSEED 0 1 0 null 0 -124.22 6.83963 26:14.09;13:17.88;25:12.75;1:19.99 26:-3.23;24:-8.6;22:-7.52;21:-4.87;25:-3.77 null null null OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C MFYSYFVPBJMHGN-ZPOLXVRWSA-N HMDB02802 194035 16962;14026;23397;3896 InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 C00762 CORTISONE cpd00567 MNXM976 D-Proline D-Proline C5H9NO2 114 ModelSEED 0 1 0 null 0 -62.54 0.943971 5:1.94 4:11.33 null null null [O-]C(=O)[C@H]1CCC[NH2+]1 ONIBWKKTOPOVIA-SCSAIBSYSA-N HMDB03411 16313;13008;21070;42012;42129;42213;4226;45156;45161;32867;32868;57726 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 C00763 D-PROLINE cpd00568 MNXM90966 D-Sorbose D-Sorbose C6H12O6 180 ModelSEED 0 1 0 null 0 -217.61 1.3695 5:10.76;11:15.24;9:14.6;12:13.86;7:12.99 9:-3.34;3:-4.05;11:-3.51;12:-3.37;5:-4.65;7:-3.85 null null null OCC1(O)OC[C@H]([C@@H]([C@H]1O)O)O LKDRXBCSQODPBY-IANNHFEVSA-N 48674 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1 C00764 cpd00569 MNXM50691 Digitonin Digitonin C56H92O29 1228 ModelSEED 0 1 0 null 0 -909.73 14.0976 38:13.16;65:12.54;80:12.85;41:13.9;55:13.51;62:12.14 80:-3.74;65:-3.74;83:-3.51;71:-3.51;55:-3.5;41:-3.52 null null null OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4[C@H](O)[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[CH](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O UVYVLBIGDKGWPX-XJVHMSFUSA-N 27729;23727;4548 InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56-/m1/s1 C00765 CPD0-1629 cpd00570 MNXM6269 Flavanone Flavanone C15H12O2 224 ModelSEED 0 1 0 null 0 4.63 2.0662 8:14.39 12:-8.06;10:-6.72 null null null O=C1C[CH](Oc2c1cccc2)c1ccccc1 ZONYXWQDUYMKFB-UHFFFAOYSA-N 28863;13636;24038;24054;5070 InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 C00766 FLAVANONES cpd00571 MNXM744 Glucarate Glucarate C6H8O8 208 ModelSEED -2 1 0 null 0 -311.88 0.823313 13:3.54;8:12.82;4:13.47;6:15.38;11:2.83;10:14.35 6:-3.54;4:-3.54;8:-4.08;10:-4.08 null null null O[CH]([CH](C(=O)[O-])O)[CH]([CH](C(=O)[O-])O)O DSLZVSRJTYRBFB-LLEIAEIESA-L HMDB00663;HMDB29881 16002;20982;4155;30612;12953;20980;42731;33801 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4+/m0/s1 C00818 glcr D-GLUCARATE cpd00572 MNXM134 cll_459 Histidine C6H9N3O2 155 ModelSEED 0 1 0 null 0 -45.63 1.132 9:1.85;6:13.1 4:6.14;11:9.25 null null null [O-]C(=O)[CH]([NH3+])Cc1cnc[nH]1 HNDVDQJCIGZPNO-YFKPBYRVSA-N HMDB00177;HMDB03412 29612;379695 15971;13117;21324;43048;43114;43190;43239;6240;27570;24598;43118;5733;32510;32511;32512;32513;32529;32530;32531;32532;57595 InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 C00135;C00768 his__L HIS cpd00573 MNXM1565 idon-L L-Idonate C6H11O7 195 ModelSEED -1 1 0 null 0 -268.66 0.889648 10:3.39;4:15.94;6:13.56;13:14.38;12:15.19;8:12.87 4:-3.54;8:-4.08;6:-3.49;12:-2.9;13:-3.36 null null null OC[C@@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O RGHNJXZEOKUKBD-SKNVOMKLSA-M 17796;13126;21335;57659;58494;6250;21336 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4-,5+/m0/s1 C00770 idon__L L-IDONATE cpd00574 MNXM2133 Mevaldate Mevaldate C6H10O4 146 ModelSEED 0 1 0 null 0 -139.28 1.07789 5:14.87;9:12.41 10:-7.14;9:-3.93;5:-2.89 null null null O[CH]1OC(=O)CC(C1)(C)O CWCYSIIDJAVQSK-UHFFFAOYSA-M 17646;14606;25349;6913;58219 InChI=1S/C6H10O4/c1-6(10,2-3-7)4-5(8)9/h3,10H,2,4H2,1H3,(H,8,9)/p-1 C00772 MEVALDATE cpd00575 MNXM73281 Pepstatin Pepstatin C34H62N5O9 684 ModelSEED -1 1 0 null 0 -298.19 3.94275 47:4.32;2:15.16;28:14.87;7:14.08;16:15.45;40:14.53 28:-2.43;26:-4.17;16:-4.08;2:-2.46;40:-3.01;7:-3 null null null CC(C[CH]([CH](CC(=O)N[C@H](C(=O)N[CH]([CH](CC(=O)[O-])O)CC(C)C)C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)C FAXGPCHRFPCXOO-JHTFMCFMSA-M 7989 InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/p-1/t22-,23?,24?,25?,26?,30-,31-/m0/s1 C00773 cpd00576 MNXM3336 Phloretin Phloretin C15H14O5 274 ModelSEED 0 1 0 null 0 -121.43 2.15119 20:9.45;14:8.7;5:18.62;10:10.09;8:6.98 8:-6.31;10:-6.31;20:-5.96;6:-7.77;14:-7.03 null null null Oc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)O VGEREEWJJVICBM-UHFFFAOYSA-N HMDB03306 17276;14787;26014;42649;8111 InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 C00774 PHLORETIN cpd00577 MNXM521 Tretin M Tretin M C20H27O2 299 ModelSEED -1 1 0 null 0 26.13 2.67485 21:5 null null null C/C(=C\C=C\C(=C\C(=O)[O-])\C)/C=C/C1=C(C)CCCC1(C)C SHGAZHPCJJPHSC-YCNIQYBTSA-M HMDB01852 215573;5334816 15036;15367;45376;8815;26536;35291;26535 InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+,16-14+ C00777 retn RETINOATE cpd00578 MNXM2281 Scytalone Scytalone C10H10O4 194 ModelSEED 0 1 0 null 0 -107.65 1.58832 10:11.49;11:15.69;13:7.47;14:14.97 13:-6.98;12:-7.66;14:-2.79;10:-3.77 null null null O[C@@H]1CC(=O)c2c(C1)cc(cc2O)O RTWVXIIKUFSDJB-UHFFFAOYSA-N 16945;15069;26615;9064 InChI=1S/C10H10O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1,3,7,11-13H,2,4H2 C00779 CPD-56 cpd00579 MNXM357 Serotonin Serotonin C10H13N2O 177 ModelSEED 1 1 0 null 0 15.16 1.56627 12:9.31;5:18.22 3:0.6;13:10;12:-5.51 null null null [NH3+]CCc1c[nH]c2c1cc(O)cc2 QZAYGJVTTNCVMB-UHFFFAOYSA-O HMDB00259 114523;209914;380585 28790;1420;26652;49894;350546 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2/p+1 C00780 srtn SEROTONIN cpd00580 MNXM1595 Tropinone Tropinone C8H13NO 139 ModelSEED 0 1 0 null 0 10000000 10000000 1:18.02 4:8.36;9:-8.19 null null null O=C1C[CH]2CC[CH](C1)[NH+]2C QQXLDOJGLXJCSE-KNVOCYPGSA-O 16656;15270;27159;46048;9760;57851 InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/p+1/t6-,7+ C00783 TROPINONE cpd00581 MNXM700 urcan Urocanate C6H5N2O2 137 ModelSEED -1 1 0 null 0 -26.85 1.29588 9:3.85;6:13.89 4:6.13 null null null [O-]C(=O)/C=C/c1c[nH]cn1 LOIYMIARKYCTBW-OWOJBTEDSA-M HMDB00301;HMDB02280;HMDB62562 30721 17771;15298;27247;27248;30817;46392;9899 InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1/b2-1+ C00785 urcan UROCANATE cpd00582 MNXM1506 Vestitone Vestitone C16H14O5 286 ModelSEED 0 1 0 null 0 -99.16 2.25237 19:8.92;12:7.47;8:15.38 12:-6.98;10:-6.79;19:-6.08;20:-6.14;11:-8.17 null null null COc1ccc(c(c1)O)[C@@H]1COc2c(C1=O)ccc(c2)O WQCJOKYOIJVEFN-ZDUSSCGKSA-N HMDB31620 16786;15307;27284;9972 InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3/t13-/m0/s1 C00786 VESTITONE cpd00583 MNXM31772 L-Adrenaline L-Adrenaline C9H14NO3 184 ModelSEED 1 1 0 null 0 -79.86 1.43495 11:12.44;12:8.44;8:14.37 11:-6.29;8:-3.18;10:9.58;12:-6.3 null null null C[NH2+]C[C@@H](c1ccc(c(c1)O)O)O UCTWMZQNUQWSLP-VIFPVBQESA-O HMDB00068;HMDB00615 209794 28918;1942;23928;71406 InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/p+1/t9-/m0/s1 C00788 L-EPINEPHRINE cpd00584 MNXM2811 CDP-ribitol CDP-ribitol C14H23N3O15P2 535 ModelSEED -2 1 0 null 0 -680.9 2.15192 33:14.47;14:13.95;24:2.45;9:13.29;32:12.73;20:1.75 10:3.21;9:-3.6;14:-3.51;34:-3.49;32:-3.37;33:-3.36 null null null OC[C@@H]([C@@H]([C@@H](COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)[O-])[O-])O)O)O DPJKHFICSGCNIR-HRENORGGSA-L 16022;13272;20872;3273;57608 InChI=1S/C14H25N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,6-8,10-13,18-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/p-2/t6-,7+,8+,10-,11+,12+,13+/m0/s1 C00789 CPD-1111 cpd00585 MNXM1470 Creatinine Creatinine C4H7N3O 113 ModelSEED 0 1 0 null 0 -6.19 2.79874 2:12.93 7:6.22;2:-2.95;4:-7.24 null null null O=C1NC(=N)N(C1)C DDRJAANPRJIHGJ-UHFFFAOYSA-N HMDB00562 30733 16737;14029;23406;3910 InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) C00791 creat CREATININE cpd00586 MNXM1552 D-Arginine D-Arginine C6H15N4O2 175 ModelSEED 1 1 0 null 0 -73.77 1.56283 8:2.41 7:-0.54;6:9.12;12:12.41 null null null [O-]C(=O)[C@@H](CCCNC(=[NH2+])N)[NH3+] ODKSFYDXXFIFQN-SCSAIBSYSA-O HMDB03416 15816;12917;20917;4106;41855;32688;32689;32690 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m1/s1 C00792 arg__D CPD-220 cpd00587 MNXM2112 cys-D D-Cysteine C3H7NO2S 121 ModelSEED 0 1 0 null 0 -83.394 0.697389 5:2.35;7:10.17 4:9.05;7:-9.63 null null null [O-]C(=O)[C@H]([NH3+])CS XUJNEKJLAYXESH-UWTATZPHSA-N HMDB03417 16375;12919;20921;4111;41887;32449;32450;32451;35236 InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1 C00793 cys__D D-CYSTEINE cpd00588 MNXM469 sbt-D Sorbitol C6H14O6 182 ModelSEED 0 1 0 null 0 -225.44 0.98839 8:15.06;10:13.67;2:16.18;7:12.93;12:15.65;6:14.4 8:-3.49;7:-3.49;12:-2.9;2:-2.9;6:-3.36;10:-3.36 null null null OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O FBPFZTCFMRRESA-JGWLITMVSA-N HMDB00247 5652213 17924;12954;13020;17220;21091;4246;45559;30911;15093;26724;26726;33795;33796;9201 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 C00794 sbt__D SORBITOL cpd00589 MNXM92401 D-Tagatose D-Tagatose C6H12O6 180 ModelSEED 0 1 0 null 0 -217.61 1.3695 5:10.76;11:15.24;9:14.6;12:13.86;7:12.99 9:-3.34;3:-4.05;11:-3.51;12:-3.37;5:-4.65;7:-3.85 null null null OCC1(O)OC[C@H]([C@@H]([C@@H]1O)O)O BJHIKXHVCXFQLS-PQLUHFTBSA-N HMDB03418 16443;13023;21095;4249;47693 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1 C00795 tag__D TAGATOSE cpd00590 MNXM50554 Dicumarol Dicumarol C19H10O6 334 ModelSEED -2 1 0 null 0 -105.4 4.02363 18:3.92;8:3.14 8:-7.86;18:-7.86;20:-7.45;13:-6.82 null null null O=c1oc2ccccc2c(c1[CH-]c1c(=O)oc2c(c1O)cccc2)O DOBMPNYZJYQDGZ-UHFFFAOYSA-L HMDB14411 4513;469386 InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2/p-2 C00796 DICOUMAROL cpd00591 MNXM924 Ethylamine Ethylamine C2H8N 46 ModelSEED 1 1 0 null 0 -8.28 0.240844 3:10.23 null null null CC[NH3+] QUSNBJAOOMFDIB-UHFFFAOYSA-O HMDB13231 15862;14228;23998;44361;4897;566789 InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3/p+1 C00797 ETHANAMINE cpd00592 MNXM563 forcoa Formyl-CoA C22H33N7O17P3S 792 ModelSEED -3 1 0 null 0 -784.18 3.50678 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=CSCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O SXMOKYXNAPLNCW-GORZOVPNSA-J HMDB03419;HMDB06490 389578 15522;14282;24092;49609;5150;57376 InChI=1S/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/p-4/t12-,15-,16-,17+,21-/m1/s1 C00798 forcoa FORMYL-COA cpd00593 MNXM11914 Isoflavone Isoflavone C15H10O2 222 ModelSEED 0 1 0 null 0 10.4 2.17411 17:-7.78 null null null O=c1c(coc2c1cccc2)c1ccccc1 18220;14467;24892;6013;38757;24889;24894 C00799 CPD-9715;ISOFLAVONE;Isoflavones cpd00594 MNXM1927 Gulonate Gulonate C6H11O7 195 ModelSEED -1 1 0 null 0 -268.66 0.889648 11:3.39;4:15.94;6:13.56;10:14.38;13:15.19;8:12.87 4:-3.54;8:-4.08;6:-3.49;13:-2.9;10:-3.36 null null null OC[C@@H]([C@H]([C@@H]([C@@H](C(=O)[O-])O)O)O)O RGHNJXZEOKUKBD-QTBDOELSSA-M 5661268 13115;16154;21318;21319;6235;24461;24462 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4-,5-/m0/s1 C00800 guln__L L-GULONATE cpd00595 MNXM2426 Nucleoside Nucleoside C5H9O4R 134 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)* 18254;13014;13015;13685;21085;26560;4240;8844;33838;13661;25611;7647 C00801;C00911 Nucleosides;Ribonucleosides cpd00596 MNXM1088 oxur Oxalurate C3H3N2O4 131 ModelSEED -1 1 0 null 0 -153.5 1.01716 6:2.35;8:18.95;2:11.67 2:-6.27;8:-0.99 null null null NC(=O)NC(=O)C(=O)[O-] UWBHMRBRLOJJAA-UHFFFAOYSA-M 16582;14706;25737;7816;57824;25736 InChI=1S/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9)/p-1 C00802 oxur CPD-389 cpd00597 MNXM3382 pta Valerate C5H9O2 101 ModelSEED -1 1 0 null 0 -81.89 0.305911 4:5.01 null null null CCCCC(=O)[O-] NQPDZGIKBAWPEJ-UHFFFAOYSA-M HMDB00892 17418;113448;27263;27264;43606;44803;7980;31011;14751;25890 InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/p-1 C00803 pta VALERATE cpd00598 MNXM2422 Propynoate Propynoate C3HO2 69 ModelSEED -1 1 0 null 0 19.2 5.27848 3:1.99 null null null [O-]C(=O)C#C UORVCLMRJXCDCP-UHFFFAOYSA-M HMDB06804 15364;14908;26312;33199;26303;8503 InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)/p-1 C00804 CPD-661 cpd00599 MNXM378 salc SALC C7H5O3 137 ModelSEED -1 1 0 null 0 -92.53 0.894593 6:13.23;8:2.79 6:-6.29 null null null [O-]C(=O)c1ccccc1O YGSDEFSMJLZEOE-UHFFFAOYSA-M HMDB01895 159559 16914;26597;45521;9006;30762;15061;26595 InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1 C00805 salc CPD-110 cpd00601 MNXM2447 D-Camphor D-Camphor C10H16O 152 ModelSEED 0 1 0 null 0 -36.69 6.17023 11:-7.49 null null null O=C1C[CH]2C([C@@]1(C)CC2)(C)C DSSYKIVIOFKYAU-XCBNKYQSSA-N HMDB59838 15396;10758;16;18442;41334;15397;10774;18479;85;36773 InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1 C00808;C00809;C18369 --CAMPHOR;CPD-862 cpd00602 MNXM2447 (-)-Camphor (-)-Camphor C10H16O 152 ModelSEED 0 1 0 null 0 -36.69 6.17023 11:-7.49 null null null O=C1C[CH]2C(C1(C)CC2)(C)C DSSYKIVIOFKYAU-XCBNKYQSSA-N HMDB59838 15396;10758;16;18442;41334;15397;10774;18479;85;36773 InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1 C00808;C00809;C18369 --CAMPHOR;CPD-862 cpd00604 MNXM505 T4hcinnm 4-Coumarate C9H7O3 163 ModelSEED -1 1 0 null 0 -71.75 1.10005 11:4;7:9.51 7:-5.95 null null null [O-]C(=O)/C=C/c1ccc(cc1)O NGSWKAQJJWESNS-ZZXKWVIFSA-M HMDB02035 12876;32373;11978;12007;20347;32374;15796;1812;27061;43108;36090;20348;20405 InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3+ C00811 T4hcinnm COUMARATE cpd00605 MNXM1540 Malonylurea Malonylurea C4H2N2O3 126 ModelSEED -2 1 0 null 0 10000000 10000000 7:9.01;3:3.94;2:5.95 3:-6.01;7:-6.01 null null null O=C1[CH-]C(=O)NC(=O)N1 GVLZYMDNTPNTLV-UHFFFAOYSA-N HMDB41833 16294;22692;2993;29745;13872;22690;57718;77938 InChI=1S/C4H3N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H2,5,6,7,8,9)/q-1 C00813 BARBITURATE cpd00606 MNXM1728 Biochanin A Biochanin A C16H12O5 284 ModelSEED 0 1 0 null 0 -93.39 2.35176 13:7.26;12:11.24 13:-7.04;12:-3.83;20:-6.28;10:-8 null null null COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)[O-] WUADCCWRTIWANL-UHFFFAOYSA-N HMDB02338 17574;13903;22876;3105;58194 InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 C00814 BIOCHANIN-A cpd00607 MNXM2357 Citramalate Citramalate C5H6O5 146 ModelSEED -2 1 0 null 0 -202.61 0.416598 9:5.3;6:3.35;5:14.11 5:-3.82 null null null [O-]C(=O)CC(C(=O)[O-])(O)C XFTRTWQBIOMVPK-UHFFFAOYSA-L HMDB00426 13997;15584;23319;3725 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2 C00815 citm CPD-14325 cpd00608 MNXM2011 altrn D-Altronate C6H11O7 195 ModelSEED -1 1 0 null 0 -268.66 0.889648 11:3.39;4:15.94;6:13.56;10:14.38;13:15.19;8:12.87 4:-3.54;8:-4.08;6:-3.49;13:-2.9;10:-3.36 null null null OC[C@H]([C@H]([C@H]([C@@H](C(=O)[O-])O)O)O)O RGHNJXZEOKUKBD-AIHAYLRMSA-M 17360;12908;20904;4095;58707;46644 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4-,5+/m1/s1 C00817 altrn D-ALTRONATE cpd00609 MNXM744 glcr D-Glucarate C6H8O8 208 ModelSEED -2 1 0 null 0 -311.88 0.823313 13:3.54;8:12.82;4:13.47;6:15.38;11:2.83;10:14.35 6:-3.54;4:-3.54;8:-4.08;10:-4.08 null null null null DSLZVSRJTYRBFB-LLEIAEIESA-L HMDB00663;HMDB29881 16002;20982;4155;30612;12953;20980;42731;33801 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4+/m0/s1 C00818 glcr D-GLUCARATE cpd00610 MNXM1819 D-Glutamine D-Glutamine C5H10N2O3 146 ModelSEED 0 1 0 null 0 -121.69 0.606668 6:2.15;9:16.07 4:9.31;9:-0.88 null null null NC(=O)CC[C@H](C(=O)[O-])[NH3+] ZDXPYRJPNDTMRX-GSVOUGTGSA-N HMDB03423 17061;12980;21024;4184;32672;32673;58000 InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1 C00819 GLUTAMIDE cpd00611 MNXM2514 D-Threonine D-Threonine C4H9NO3 119 ModelSEED 0 1 0 null 0 -124.34 0.414886 7:15.05;1:2.21 8:9;7:-2.87 null null null [O-]C(=O)[C@H]([NH3+])[C@@H](O)C AYFVYJQAPQTCCC-STHAYSLISA-N 16398;13027;21107;42146;42196;42224;4254;45935;45936;45990;45992;32827;32828;57757 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1 C00820 D-THREONINE cpd00612 MNXM1481 Dopaquinone Dopaquinone C9H9NO4 195 ModelSEED 0 1 0 null 0 -111.23 1.32893 13:1.87;5:16.9 12:9.06;6:-8.92 null null null [O-]C(=O)[C@H](CC1=CC(=O)C(=O)C=C1)[NH3+] AHMIDUVKSGCHAU-LURJTMIESA-N HMDB01229;HMDB39119 5662695 16852;14204;23887;4699;57924 InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1 C00822 DOPAQUINONE cpd00613 MNXM725 C16:0-OH Hexadecanol C16H34O 242 ModelSEED 0 1 0 null 0 -20.85 1.3275 17:16.84 17:-1.99 null null null CCCCCCCCCCCCCCCCO BXWNKGSJHAJOGX-UHFFFAOYSA-N HMDB03424 390440;8848577 16125;14396;24538;45015;5696 InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3 C00823 CPD-348 cpd00614 MNXM53153 Iron-sulfur Iron-sulfur HFeS 89 ModelSEED 0 1 0 null 0 10000000 10000000 1:9.27 1:-8.54 null null null S=[Fe] 30408;24878;5976 C00824 cpd00615 MNXM4629 Bekanamycin Bekanamycin C18H42N5O10 488 ModelSEED 5 1 0 null 0 -320.83 4.0052 27:13.85;33:12.86;19:13.36 16:8.15;32:7.63;18:9.09;17:9.76;27:-3.48;20:8.63 null null null [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)[NH3+])O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)[NH3+] SKKLOUVUUNMCJE-FQSMHNGLSA-S 28098;14489;24948;24949;6107;58549 InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/p+5/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 C00825 CPD-4822 cpd00616 MNXM696 CPD-659 Pretyrosine C10H12NO5 226 ModelSEED -1 1 0 null 0 -161.4 1.3158 9:4.07;14:1.96;16:16.54 16:-2.12;12:9.5 null null null [NH3+][C@H](C(=O)[O-])CC1(C=C[CH](C=C1)O)C(=O)[O-] MIEILDYWGANZNH-DSQUFTABSA-M 17530;13081;21238;6190;21239;58180 InChI=1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/p-1/t6?,7-,10?/m0/s1 C00826 Largn CPD-659 cpd00617 MNXM2388 Lactoyl-CoA Lactoyl-CoA C24H37N7O18P3S 836 ModelSEED -3 1 0 null 0 -822.25 3.55551 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=C(NCCSC(=O)[CH](O)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O VIWKEBOLLIEAIL-FBMOWMAESA-J HMDB02346 15529;14499;25008;6356;57382 InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-4/t12?,13-,16-,17-,18+,22-/m1/s1 C00827 laccoa cpd00618 MNXM2408 Naphthalene Naphthalene C10H8 128 ModelSEED 0 1 0 null 0 43.071 2.34009 null null null c1ccc2c(c1)cccc2 UFWIBTONFRDIAS-UHFFFAOYSA-N HMDB29751 16482;14638;25469;44619;7472 InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H C00829 NAPHTHALENE cpd00619 MNXM2147 Oxomalonate Oxomalonate C3O5 116 ModelSEED -2 1 0 null 0 -189.68 0.464371 7:2.72;5:1.56 null null null O=C(C(=O)[O-])C(=O)[O-] XEEVLJKYYUVTRC-UHFFFAOYSA-L HMDB31522 17121;14727;25792;30842;25793;43846;7850;30843 InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)/p-2 C00830 OXOMALONATE cpd00620 MNXM1154 ptth Pantetheine C11H22N2O4S 278 ModelSEED 0 1 0 null 0 -135.144 1.57968 14:15.74;3:15.25;12:15.09;6:12.78;18:10.07 3:-0.04;12:-2.79;14:-0.78;18:-9.6;6:-3.77 null null null SCCNC(=O)CCNC(=O)[C@@H](C(CO)(C)C)O ZNXZGRMVNNHPCA-VIFPVBQESA-N HMDB03426 8938313 16753;14734;25843;7913 InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1 C00831 ptth CPD-511 cpd00621 MNXM67667 Catenulin Catenulin C23H50N5O14 620 ModelSEED 5 1 0 null 0 -442.65 5.26975 34:13.27;36:12.67;39:13.79 32:7.59;22:8.44;21:9.94;42:8.96;39:-3.48;40:8.04 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](C[NH3+])[C@H]([C@@H]([C@H]1[NH3+])O)O)O)O[C@@H]1[C@@H](O)[C@H]([NH3+])C[C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O)[NH3+] UOZODPSAJZTQNH-LSWIJEOBSA-S HMDB15490 7934;44703 InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/p+5/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C00832 cpd00622 MNXM1002 Sepiapterin Sepiapterin C9H11N5O3 237 ModelSEED 0 1 0 null 0 -34.72 2.64525 17:14.12;7:10.01;3:19.67;10:10.89 4:3.39;12:-6.27;5:-3.23;10:-4.25;3:-5.95;17:-3.31 null null null CC(=O)C(=O)[CH]1CNc2c(N1)c(=O)[nH]c(n2)N VPVOXUSPXFPWBN-UHFFFAOYSA-N HMDB00238 1497811 16095;15080;26647;9113 InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17) C00835 CPD-374 cpd00623 MNXM302 sphgn Sphinganine C18H40NO2 302 ModelSEED 1 1 0 null 0 -58.44 1.39353 6:14.51;7:15.32 3:9.29;6:-2.96;7:-2.74 null null null CCCCCCCCCCCCCCC[C@H]([C@H](CO)[NH3+])O OTKJDMGTUTTYMP-ZWKOTPCHSA-O HMDB00269 428163;428694 16566;15099;26736;26737;549953;9221;57817 InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/p+1/t17-,18+/m0/s1 C00836 sphgn CPD-13612;DIHYDRO-SPHINGOSINE cpd00624 MNXM82823 Streptidine Streptidine C8H20N6O4 264 ModelSEED 2 1 0 null 0 -125.68 3.33606 12:13.27;8:14.63 14:11.53;12:-3.48;13:-4;4:-2.72;18:10.94;8:-3.36 null null null O[C@@H]1[C@@H](NC(=[NH2+])N)[C@H](O)[C@H]([C@@H]([C@H]1NC(=[NH2+])N)O)O MSXMXWJPFIDEMT-FAEUDGQSSA-P 27405;26781;9280 InChI=1S/C8H18N6O4/c9-7(10)13-1-3(15)2(14-8(11)12)5(17)6(18)4(1)16/h1-6,15-18H,(H4,9,10,13)(H4,11,12,14)/p+2/t1-,2+,3-,4+,5-,6- C00837 CPD-10148 cpd00625 MNXM4883 Xanthotoxol Xanthotoxol C11H6O4 202 ModelSEED 0 1 0 null 0 -84.62 3.03048 8:8.19 8:-4.85;12:-3.46;13:-7.35 null null null O=c1ccc2c(o1)c(O)c1c(c2)cco1 JWVYQQGERKEAHW-UHFFFAOYSA-N HMDB29457 15709;10069;12267;15325;27332 InChI=1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H C00841 CPD-13041 cpd00626 MNXM1376 dtdpglu dTDPglucose C16H24N2O16P2 562 ModelSEED -2 1 0 null 0 -723.12 2.95151 20:2.48;13:14.15;9:9.36;35:13.47;24:1.68;31:12.64 9:-5.74;31:-3.74;34:-3.51;35:-3.49;13:-3.14;36:-2.9 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O)O YSYKRGRSMLTJNL-URARBOGNSA-L HMDB62805 15700;10526;10528;14089;14091;23556;57477 InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/p-2/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1 C00842 dtdpglu DTDP-D-GLUCOSE cpd00627 MNXM1006 l-Menthone l-Menthone C10H18O 154 ModelSEED 0 1 0 null 0 -16.75 0.97535 6:-7.42 null null null C[C@@H]1CC[C@H](C(=O)C1)C(C)C NFLGAXVYCFJBMK-BDAKNGLRSA-N HMDB35162 15410;102;10780;18494 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1 C00843 CPD-1909 cpd00628 MNXM2165 (R)-Prunasin (R)-Prunasin C14H17NO6 295 ModelSEED 0 1 0 null 0 -153.8 5.22031 18:15.26;17:13.48;13:14.74;5:14.22;8:12.64 8:-3.74;13:-3.51;3:-3.98;17:-3.49;18:-2.9;2:-6.03 null null null OC[C@H]1O[C@@H](O[C@H](c2ccccc2)C#N)[C@@H]([C@H]([C@@H]1O)O)O ZKSZEJFBGODIJW-GMDXDWKASA-N HMDB34934;HMDB35022 17396;11011;18706;353;36463;25150 InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10+,11+,12-,13+,14+/m0/s1 C00844 CPD-553 cpd00629 MNXM2321 2-Furoyl-CoA 2-Furoyl-CoA C26H35N7O18P3S 858 ModelSEED -3 1 0 null 0 -785.2 4.20733 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=C(NCCSC(=O)c1ccco1)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O IIKOXWXMCPEVLL-DJVIHCHSSA-J 15474;1102;11578;19584;57333 InChI=1S/C26H38N7O18P3S/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)14-4-3-8-46-14)11-48-54(44,45)51-53(42,43)47-10-15-19(50-52(39,40)41)18(35)24(49-15)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-13,15,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,18-,19-,20+,24-/m1/s1 C00845 CPD-73 cpd00630 MNXM716 3oxadp 3-Oxoadipate C6H6O5 158 ModelSEED -2 1 0 null 0 -189.74 0.388669 8:3.47;10:4.24;3:19.62 4:-7.55 null null null [O-]C(=O)CCC(=O)CC(=O)[O-] RTGHRDFWYQHVFW-UHFFFAOYSA-L HMDB00398 15775;11870;1631;20162;37440 InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2 C00846 3oxoadp 3-KETO-ADIPATE cpd00631 MNXM1530 4-Pyridoxate 4-Pyridoxate C8H8NO4 182 ModelSEED -1 1 0 null 0 -112.2 1.66664 9:2.55;12:14.84;8:11.91 8:-6.14;12:-3.08;11:4.09 null null null OCc1cnc(c(c1C(=O)[O-])O)C HXACOUQIXZGNBF-UHFFFAOYSA-M HMDB00017 3204324 17405;1928;20474;30959;12043;20473 InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)/p-1 C00847 CPD-1112 cpd00632 MNXM1995 6-Oxocineole 6-Oxocineole C10H16O2 168 ModelSEED 0 1 0 null 0 10000000 10000000 7:17.57 2:-3.43;12:-8.49 null null null O=C1C[CH]2CCC1(C)OC2(C)C CCBAAZXPXFYPBE-OIBJUYFYSA-N 16123;12225;20748;2228 InChI=1S/C10H16O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m0/s1 C00848 CPD-790 cpd00633 MNXM8595 Ethyl acetate Ethyl acetate C4H8O2 88 ModelSEED 0 1 0 null 0 -80.98 0.483029 6:-6.99 null null null CCOC(=O)C XEKOWRVHYACXOJ-UHFFFAOYSA-N HMDB31217 27750;2389;23989;42244 InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3 C00849 ETHYLACETATE cpd00634 MNXM1546 CHLOROGENATE Chlorogenate C16H17O9 353 ModelSEED -1 1 0 null 0 -282.98 1.71996 20:15.13;7:8.65;24:3.33;8:12.32;23:13.9;21:13.29 21:-3.46;8:-6.28;20:-3.14;23:-3.9;13:-6.82;7:-6.3 null null null O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)O)C(=O)[O-])/C=C/c1ccc(c(c1)O)O CWVRJTMFETXNAD-JUHZACGLSA-M HMDB03164 16112;13972;23145;3625;16384;10717;12867;27064;31333;57644;23144;57754;95271 InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/p-1/b4-2+/t11-,12-,14-,16+/m1/s1 C00852;C17147 CAFFEOYLQUINATE cpd00635 MNXM90163 cbl1 Cob(I)alamin C62H88CoN13O14P 1329.3478 ModelSEED -1 1 0 null 0 10000000 10000000 72:13.02;86:14.78;89:1.81 5:9.63;6:6.06;72:-3.67;86:-2.9;4:5.11;2:4.1 null null null [H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(C)c(C)cc45)[Co-4]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O OMAOKVYASDIYQG-DSRCUDDDSA-L 60488 InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+1/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1 cpd00636 MNXM3002 Hexalin Hexalin C6H12O 100 ModelSEED 0 1 0 null 0 -20.76 1.26006 4:18.18 4:-1.41 null null null OC1CCCCC1 HPXRVTGHNJAIIH-UHFFFAOYSA-N 18099;14051;23471;4013;41739 InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2 C00854 CYCLOHEXANOL cpd00637 MNXM1275 met-D D-Methionine C5H11NO2S 149 ModelSEED 0 1 0 null 0 -75.91 0.815146 5:2.53 4:9.5 null null null [O-]C(=O)[C@H]([NH3+])CCSC FFEARJCKVFRZRR-SCSAIBSYSA-N 16867;13005;21065;4215;44071;32637;32638;57932 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1 C00855 met__D CPD-218 cpd00638 MNXM309 dnad Deamido-NAD C21H24N6O15P2 662 ModelSEED -2 1 0 null 0 -572.03 4.30267 43:2.94;14:13.11;26:1.76;36:12.23;22:2.39 15:3.97;36:-3.98;14:-3.66;9:-3.48;6:-9.18 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1[n+]1cccc(c1)C(=O)[O-])COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[O-] SENPVEZBRZQVST-HISDBWNOSA-L HMDB01179 197256;200499;8938090 14105;18304;14103;14104;23567;4340;58437 InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p-2/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 C00857 dnad DEAMIDO-NAD cpd00639 MNXM1232 Formononetin Formononetin C16H12O4 268 ModelSEED 0 1 0 null 0 -53.91 2.24933 20:7.48 8:-7.86;20:-6.99;17:-6.27 null null null COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)[O-] HKQYGTCOTHHOMP-UHFFFAOYSA-M HMDB05808 18088;14279;18194;24086;5146;77688 InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3/p-1 C00858 FORMONONETIN cpd00640 MNXM1832 Gibberellin 1 Gibberellin 1 C19H23O6 347 ModelSEED -1 1 0 null 0 10000000 10000000 23:14.51;21:4.2;24:19.33 24:-0.9;18:-7.16;23:-3.01 null null null [O-]C(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)CC[C@@H]([C@]2(C)C(=O)O3)O JLJLRLWOEMWYQK-OBDJNFEBSA-M 27717;14304;24235;5341;58524;59506 InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 C00859 ga1_cho CPD1F-139 cpd00641 MNXM1281 histd L-Histidinol C6H12N3O 142 ModelSEED 1 1 0 null 0 -2.41 1.14372 6:14.33;9:15.26 10:9.22;4:6.27;9:-2.72 null null null OC[C@@H]([NH3+])Cc1c[nH]cn1 ZQISRDCJNBUVMM-YFKPBYRVSA-O HMDB03431 16255;13118;21326;6241;57699 InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/p+1/t5-/m0/s1 C00860 histd HISTIDINOL cpd00642 MNXM1750 rml L-Rhamnulose C6H12O5 164 ModelSEED 0 1 0 null 0 -181.19 0.718809 6:14.17;4:18.58;1:10.34;11:14.8;10:16.05 8:-8.53;4:-3.82;11:-3.23;6:-3.49;10:-2.98 null null null OCC(=O)[C@@H]([C@H]([C@@H](O)C)O)O QZNPNKJXABGCRC-FUTKDDECSA-N HMDB10207 17897;13161;21380;58316;6293 InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5-,6-/m0/s1 C00861 rml CPD-16566 cpd00643 MNXM162764 Methanofuran Methanofuran C34H40N4O15 744 ModelSEED -4 1 0 null 0 -466.4 2.87692 53:5.14;49:3.98;35:2.31;36:14.98;26:2.88;51:3.42 25:-4.42;36:-4.42;7:8.02 null null null [NH3+]Cc1occ(c1)COc1ccc(cc1)CCNC(=O)CC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])NC(=O)CC[CH]([CH](C(=O)[O-])CCC(=O)[O-])C(=O)[O-] CKRUWFDORAQSRC-HDLCADABSA-J InChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p-4/t23?,24?,25-,26-/m0/s1 C00862 CPD-17181 cpd00644 MNXM364 pnto-R Pantothenic acid C9H16NO5 218 ModelSEED -1 1 0 null 0 -188.54 0.850688 8:15.9;14:4.35;4:12.78;10:15.02 8:-0.34;10:-2.79;4:-3.77 null null null OCC([C@H](C(=O)NCCC(=O)[O-])O)(C)C GHOKWGTUZJEAQD-ZETCQYMHSA-M HMDB00210;HMDB62717 196820;199192 16454;14739;25846;29032;11008;18700;46905;18701;44679;7916 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-1/t7-/m0/s1 C00864 pnto__R PANTOTHENATE cpd00645 MNXM2071 2-Oxostearate 2-Oxostearate C18H33O3 297 ModelSEED -1 1 0 null 0 -88.39 1.35077 11:3.6 9:-9.66 null null null CCCCCCCCCCCCCCCCC(=O)C(=O)[O-] JUCAMRNDACLKGY-UHFFFAOYSA-M 17162;11645;19755;30820;1260;19756 InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h2-16H2,1H3,(H,20,21)/p-1 C00869 2-OXOSTEARATE cpd00646 MNXM526 PNP PNP C6H5NO3 139 ModelSEED 0 1 0 null 0 10000000 10000000 10:7.04 10:-7.06 null null null Oc1ccc(cc1)N(=O)=O BTJIUGUIPKRLHP-UHFFFAOYSA-M HMDB01232;HMDB62627 5695950 16836;12034;1913;20457;44390;57917 InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H/p-1 C00870 P-NITROPHENOL cpd00647 MNXM3911 Aminomalonate Aminomalonate C3H4NO4 118 ModelSEED -1 1 0 null 0 -167.37 0.33333 7:3.68;5:0.45 4:8.5 null null null [NH3+]C(C(=O)[O-])C(=O)[O-] JINBYESILADKFW-UHFFFAOYSA-M HMDB01147 17475;13770;22513;2656;42453;58158 InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)/p-1 C00872 AMINOMALONATE cpd00648 MNXM10710 Angiotensin I Angiotensin I C62H90N17O14 1296 ModelSEED 1 1 0 null 0 -277.41 7.00097 9:3.54;61:9.51;92:2.76 34:6.87;17:11.9;7:7.6;61:-5.96;85:6.3;14:-1.01 null null null CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])CC(C)C)Cc1c[nH]cn1)Cc1ccccc1)Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])[NH3+])CCCNC(=[NH2+])N)C ORWYRWWVDCYOMK-HBZPZAIKSA-N HMDB61196 2718 InChI=1S/C62H89N17O14/c1-7-35(6)51(78-56(87)44(25-37-17-19-40(80)20-18-37)74-58(89)50(34(4)5)77-53(84)42(15-11-21-68-62(64)65)71-52(83)41(63)28-49(81)82)59(90)75-46(27-39-30-67-32-70-39)60(91)79-22-12-16-48(79)57(88)73-43(24-36-13-9-8-10-14-36)54(85)72-45(26-38-29-66-31-69-38)55(86)76-47(61(92)93)23-33(2)3/h8-10,13-14,17-20,29-35,41-48,50-51,80H,7,11-12,15-16,21-28,63H2,1-6H3,(H,66,69)(H,67,70)(H,71,83)(H,72,85)(H,73,88)(H,74,89)(H,75,90)(H,76,86)(H,77,84)(H,78,87)(H,81,82)(H,92,93)(H4,64,65,68)/t35-,41-,42-,43-,44-,45-,46-,47-,48-,50-,51-/m0/s1 C00873 CPD-13004 cpd00649 MNXM372 Coenzyme F420-2 Coenzyme F420-2 C29H32N5O18P 769 ModelSEED -4 1 0 null 0 -653.72 3.32613 52:4.21;45:3.3;30:1.74;13:7.29;48:2.68;15:9.57 15:-5.98;25:-3.37;13:-6.53;24:-3.48 null null null O=C(N[C@H](C(=O)[O-])CCC(=O)[O-])CC[C@@H](C(=O)[O-])NC(=O)[C@@H](OP(=O)(OC[C@H]([C@H]([C@H](Cn1c2cc(O)ccc2cc2c1nc(O)nc2=O)O)O)O)[O-])C BEUZRXRCQLIWPE-NALJQGANSA-I 16848;14008;14010;23351;3807;57922;59541 InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,36-37,41H,4-7,10-11H2,1H3,(H8,30,31,32,33,35,38,39,40,42,43,44,45,46,47,48,49,50)/p-5/t12-,16-,17-,19-,20+,23-/m0/s1 C00876 f420_2 OX-COENZYME-F420 cpd00650 MNXM214 butd2coa Crotonyl-CoA C25H36N7O17P3S 832 ModelSEED -4 1 0 null 0 -761.78 3.57546 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O KFWWCMJSYSSPSK-PAXLJYGASA-J HMDB02009;HMDB59627;HMDB62466 71045;77313 15473;14031;14032;23408;3928;41612;36926;11531;13921;57332;58669 InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/b5-4+/t14-,18-,19-,20+,24-/m1/s1 C00877 b2coa CROTONYL-COA cpd00651 MNXM2654 D-Arabinonate D-Arabinonate C5H9O6 165 ModelSEED -1 1 0 null 0 -232.24 0.696223 5:13.02;7:3.39;9:15.89;11:13.89;10:14.95 5:-4.08;10:-3.53;11:-3.37;9:-2.9 null null null OC[C@H]([C@H]([C@@H](C(=O)[O-])O)O)O QXKAIJAYHKCRRA-JJYYJPOSSA-M HMDB00539 16157;12913;20911;4101;58491;59450;20912 InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4+/m1/s1 C00878 CPD-1114 cpd00652 MNXM1080 galctr-D D-Mucic acid C6H8O8 208 ModelSEED -2 1 0 null 0 -311.88 0.823313 13:3.54;8:12.82;4:13.47;6:15.38;11:2.83;10:14.35 6:-3.54;4:-3.54;8:-4.08;10:-4.08 null null null O[C@H]([C@H](C(=O)[O-])O)[C@H]([C@@H](C(=O)[O-])O)O DSLZVSRJTYRBFB-DUHBMQHGSA-L HMDB00639;HMDB03435 16537;12929;14285;17444;20944;24135;30852;24137;4130;5250;35390;48871;24136;33799 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3+,4- C00879 galct__D;galctr__D D-GALACTARATE cpd00653 MNXM1734 galctn-D D-Galactonate C6H11O7 195 ModelSEED -1 1 0 null 0 -268.66 0.889648 11:3.39;4:15.94;6:13.56;10:14.38;13:15.19;8:12.87 4:-3.54;8:-4.08;6:-3.49;13:-2.9;10:-3.36 null null null OC[C@H]([C@@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O RGHNJXZEOKUKBD-MGCNEYSASA-M HMDB00565 12931;16534;4132;24148;24149 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4+,5-/m1/s1 C00880 galctn__D D-GALACTONATE cpd00654 MNXM704 dcyt Deoxycytidine C9H13N3O4 227 ModelSEED 0 1 0 null 0 -93.04 1.83795 13:14.11;15:14.94 16:-7.39;3:-4.16;9:3.14;13:-3.14;15:-2.9 null null null OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(nc1=O)N CKTSBUTUHBMZGZ-SHYZEUOFSA-N HMDB00014 500829 15698;19240;41417;41430;41434;41806;4407 InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 C00881 dcyt DEOXYCYTIDINE cpd00655 MNXM481 dpcoa Dephospho-CoA C21H33N7O13P2S 685 ModelSEED -2 1 0 null 0 -539.494 3.4599 34:12.59;26:2.56;14:13.23;22:1.81;44:10.07 14:-3.66;9:-3.48;15:3.94;44:-9.6;6:-9.18;34:-3.77 null null null SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O KDTSHFARGAKYJN-IBOSZNHHSA-L HMDB01373 196778 15468;11793;14124;23642;41614;4436;57328 InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/p-2/t11-,14-,15-,16+,20-/m1/s1 C00882 dpcoa DEPHOSPHO-COA cpd00656 MNXM17986 galman Galactomannan C18H32O16 504 ModelSEED 0 1 0 null 0 -535.24 4.52507 27:12.39;28:13.23;14:14.13;9:13.65;19:12.83;16:11.55 27:-3.74;14:-3.73;32:-3.51;24:-3.51;28:-3.49;9:-3.52 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@H]([C@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)O)O)[C@@H]([C@H]([C@H]1O)O)O 27680;24146;5255 C00883 galman cpd00657 MNXM56612 Homocarnosine Homocarnosine C10H16N4O3 240 ModelSEED 0 1 0 null 0 -72.97 1.34751 8:16.06;6:13.1;11:2.95 4:6.55;17:9.99;8:-4.53 null null null [NH3+]CCCC(=O)N[C@H](C(=O)[O-])Cc1c[nH]cn1 CCLQKVKJOGVQLU-UHFFFAOYSA-N HMDB00745 28050;24607;5750;85981 InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17) C00884 HC00576;hcarn CPD-12185 cpd00658 MNXM799 ichor Isochorismate C10H8O6 224 ModelSEED -2 1 0 null 0 -169.49 1.40729 15:3.36;13:4.18;6:13.7 6:-3.46;3:-7.29 null null null C=C(C(=O)[O-])O[C@H]1C=CC=C([C@@H]1O)C(=O)[O-] NTGWPRCCOQCMGE-YUMQZZPRSA-L 17582;14464;24883;5997;29780 InChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m0/s1 C00885 ichor ISOCHORISMATE cpd00659 MNXM579 n2o Nitrous oxide N2O 45 ModelSEED 0 1 0 null 0 18.2552 1.5241 null null null [N-]=[N+]=O GQPLMRYTRLFLPF-UHFFFAOYSA-N HMDB35807 17045;14661;25568;44250;7598 InChI=1S/N2O/c1-2-3 C00887 n2o NITROUS-OXIDE cpd00660 MNXM2854 C5:0-COA Pentanoyl-CoA C26H41N7O17P3S 848 ModelSEED -3 1 0 null 0 -780.97 3.58314 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O RXUATCUKICAIOA-ZMHDXICWSA-J HMDB13037 15536;14752;25893;7981;57389 InChI=1S/C26H44N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,19-,20-,21+,25-/m1/s1 C00888 ptcoa PENTANOYLCOA-CPD cpd00661 MNXM2418 Pregnan-21-al Pregnan-21-al C21H34O 302 ModelSEED 0 1 0 null 0 3.18 7.25691 17:15.57 22:-6.95 null null null O=CC[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCCC2 UJWPMRYSXHLYMB-XFNFOBRPSA-N 17934;14879;26230;8384 InChI=1S/C21H34O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h14-19H,3-13H2,1-2H3/t15?,16-,17+,18+,19+,20+,21-/m1/s1 C00891 PREGNAN-21-AL cpd00662 MNXM2419 Pregnan-21-ol Pregnan-21-ol C21H36O 304 ModelSEED 0 1 0 null 0 -6.3 7.25774 22:17.11 22:-1.88 null null null OCC[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCCC2 DBMUNIJZUYVPCQ-XFNFOBRPSA-N 15938;14880;26231;8385 InChI=1S/C21H36O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h15-19,22H,3-14H2,1-2H3/t15?,16-,17+,18+,19+,20+,21-/m1/s1 C00892 PREGNAN-21-OL cpd00663 MNXM650 Acrylyl-CoA Acrylyl-CoA C24H35N7O17P3S 818 ModelSEED -3 1 0 null 0 -764.06 3.55614 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null C=CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O POODSGUMUCVRTR-IEXPHMLFSA-J HMDB02307;HMDB06507 15513;13722;26301;8488;57367 InChI=1S/C24H38N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h4,11-13,17-19,23,34-35H,1,5-10H2,2-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-4/t13-,17-,18-,19+,23-/m1/s1 C00894 pp2coa;prpncoa ACRYLYL-COA cpd00664 MNXM87484 Tos-Lys-CH2Cl Tos-Lys-CH2Cl C14H22ClN2O3S 333 ModelSEED 1 1 0 null 0 10000000 10000000 1:14.49;2:9.69 8:-8.03;19:10.29 null null null ClCC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)CCCC[NH3+] RDFCSSHDJSZMTQ-ZDUSSCGKSA-O 9640 InChI=1S/C14H21ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13,17H,2-4,9-10,16H2,1H3/p+1/t13-/m0/s1 C00896 cpd00665 MNXM165 alpha-Maltose alpha-Maltose C12H22O11 342 ModelSEED 0 1 0 null 0 -376.76 3.02215 9:13.16;21:14.62;18:12.58;22:13.64;14:14.23;15:11.58 14:-3.73;21:-3.51;22:-3.49;11:-2.9;23:-2.9;9:-3.52 null null null OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O GUBGYTABKSRVRQ-PICCSMPSSA-N 188986;868706 17306;14568;25144;6668;18167;10300;12340;22463;43893 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1 C00208;C00897 malt ALPHA-MALTOSE;MALTOSE cpd00666 MNXM816 tartr-L Tartrate C4H4O6 148 ModelSEED -2 1 0 null 0 -239.04 0.454339 6:14.46;9:4.51;7:3;4:13.14 6:-4.12;4:-4.12 null null null O[C@H]([C@H](C(=O)[O-])O)C(=O)[O-] FEWJPZIEWOKRBE-JCYAYHJZSA-L HMDB00956 15193;15671;18710;358;45866;26849;30924;10961;11018;18711;35397;35398 InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2-/m1/s1 C00898 tartr__L TARTRATE cpd00667 MNXM870 11-cis-Retinol 11-cis-Retinol C20H30O 286 ModelSEED 0 1 0 null 0 70.9 2.66618 21:16.44 21:-2.17 null null null OC/C=C(/C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)\C FPIPGXGPPPQFEQ-IOUUIBBYSA-N HMDB06216;HMDB03439 2473606;2473611;30927 16302;11310;11312;19120;728 InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6-,12-11+,16-8+,17-13+ C00899 CPD-882 cpd00668 MNXM426 alac-S ALCTT C5H7O4 131 ModelSEED -1 1 0 null 0 -153.18 0.443762 8:3.45;5:12.54;6:17.38 5:-4.42;7:-8.14 null null null [O-]C(=O)C(C(=O)C)(O)C NMDWGEGFJUBKLB-UHFFFAOYSA-M HMDB06833 16444;11495;19433;983;57774 InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1 C00900 cpd00669 MNXM3161 2-Oxohexanoate 2-Oxohexanoate C6H9O3 129 ModelSEED -1 1 0 null 0 -107.83 0.399338 5:3.53 4:-9.66 null null null [O-]C(=O)C(=O)CCCC XNIHZNNZJHYHLC-UHFFFAOYSA-M HMDB01864 17308;1256;35177;11640;19752 InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/p-1 C00902 2-OXOHEXANOATE cpd00670 MNXM2108 Cinnamaldehyde Cinnamaldehyde C9H8O 132 ModelSEED 0 1 0 null 0 20.43 1.04708 8:15.42 10:-4.44 null null null O=C/C=C/c1ccccc1 KJPRLNWUNMBNBZ-QPJJXVBHSA-N HMDB03441 16731;13994;181858;23244;3709 InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+ C00903 CINNAMALDEHYDE cpd00671 MNXM2358 Citramalyl-CoA Citramalyl-CoA C26H38N7O20P3S 893 ModelSEED -4 1 0 null 0 -901.69 3.59866 30:2.57;22:1.46;54:3.34;26:2;23:6.72 17:4.05;8:-3.48;9:-9.18 null null null CC(C(=O)[O-])(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O XYGOWHUIVNMEIA-NOUMMWROSA-I 15457;13998;15458;23320;3726;57320 InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-5/t13-,17-,18-,19+,23-,26?/m1/s1 C00904 CPD-15844 cpd00672 MNXM1660 fruur D-Fructuronate C6H9O7 193 ModelSEED -1 1 0 null 0 -262.39 1.29767 9:14.89;12:3.21;5:10.76;10:14.26;7:13.13 10:-3.57;9:-3.34;5:-4.66;3:-4.52;7:-3.85 null null null OCC1(O)O[C@@H]([C@H]([C@@H]1O)O)C(=O)[O-] PTCIWUZVDIQTOW-XDJBDKDSSA-M 16849;12927;20936;20937;24112;24113;4126;47950;59863;59881 InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/p-1/t2-,3+,4+,6?/m1/s1 C00905 fruur FRUCTURONATE cpd00673 MNXM772 56dthm Dihydrothymine C5H8N2O2 128 ModelSEED 0 1 0 null 0 -72.07 1.44122 3:11.4;8:18.8 3:-5.63;8:-0.49 null null null C[CH]1CNC(=O)NC1=O NBAKTGXDIBVZOO-UHFFFAOYSA-N HMDB00079 73541 27468;1998;20510 InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9) C00906 56dthm DIHYDRO-THYMINE cpd00674 MNXM4595 Gentamicin C1a Gentamicin C1a C19H44N5O7 454 ModelSEED 5 1 0 null 0 -195.7 3.51297 17:14.12;20:13.5;15:12.92 29:9.16;21:8.72;22:7.83;17:-3.29;18:9.54;31:10 null null null [NH3+]C[C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H]([NH3+])C[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@]([C@@H]([C@H]1O)[NH2+]C)(C)O)[NH3+])[NH3+] VEGXETMJINRLTH-BOZYPMBZSA-S 27784;14295;24210;43706;5310;58530 InChI=1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/p+5/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1 C00908 CPD-14216 cpd00675 MNXM462 LTA4 LTA4 C20H29O3 317 ModelSEED -1 1 0 null 0 6.45 2.89857 12:4.49 3:-3.3 null null null CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]1O[C@H]1CCCC(=O)[O-] UFPQIRYSPUYQHK-WAQVJNLQSA-M HMDB01337 265281 15651;10937;14503;25023;6420;57463 InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1 C00909 leuktrA4 CPD-8892 cpd00676 MNXM2426 Ribonucleoside Ribonucleoside C5H9O4R 134 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)* 18254;13014;13015;13685;21085;26560;4240;8844;33838;13661;25611;7647 C00801;C00911 Nucleosides;Ribonucleosides cpd00677 MNXM6094 3-Methyladenine 3-Methyladenine C6H7N5 149 ModelSEED 0 1 0 null 0 89.73 2.75878 7:3.03;4:-4.87 null null null Nc1ncn(c2c1ncn2)C FSASIHFSFGAIJM-UHFFFAOYSA-N HMDB11600 38635;1590;21828;40596 InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 C00913 3-Methyl-Adenines cpd00678 MNXM16247 Benzyl viologen Benzyl viologen C24H22N2 338 ModelSEED 2 1 0 null 0 180.62 3.2747 null null null c1ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccccc1 LUAZZOXZPVVGSO-UHFFFAOYSA-N 3056 InChI=1S/C24H22N2/c1-3-7-21(8-4-1)19-25-15-11-23(12-16-25)24-13-17-26(18-14-24)20-22-9-5-2-6-10-22/h1-18H,19-20H2/q+2 C00915 CPD-17537 cpd00679 MNXM1321 Cephalosporin C Cephalosporin C C16H20N3O8S 414 ModelSEED -1 1 0 null 0 -256.55 1.98321 13:3.69;27:1.84;10:14.79 26:9.23;1:-6.32;10:-4.7;22:-7.13 null null null O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])COC(=O)C)CCC[C@H](C(=O)[O-])[NH3+] HOKIDJSKDBPKTQ-GLXFQSAKSA-M HMDB60450 15776;13953;23065;3539;57511 InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/p-1/t9-,11-,14-/m1/s1 C00916 CEPHALOSPORIN-C cpd00680 MNXM4519 cm Chloramphenicol C11H12Cl2N2O5 322 ModelSEED 0 1 0 null 0 10000000 10000000 9:9.61;13:15.18;6:13.7 13:-2.75;9:-7.79;6:-3.36 null null null OC[C@H]([C@@H](c1ccc(cc1)N(=O)=O)O)NC(=O)C(Cl)Cl WIIZWVCIJKGZOK-RKDXNWHRSA-N HMDB14589 17698;13965;23106;23108;3603;47327;94390 InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1 C00918 cm CHLORAMPHENICOL cpd00681 MNXM1547 chols Choline sulfate C5H13NO4S 183 ModelSEED 0 1 0 null 0 -102.31 2.08563 11:-1.88 null null null [O-]S(=O)(=O)OCC[N+](C)(C)C WXCQAWGXWVRCGP-UHFFFAOYSA-N 16822;13987;23215;3669;52859 InChI=1S/C5H13NO4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3 C00919 chols CPD-543 cpd00682 MNXM2222 CoA-glutathione CoA-glutathione C31H47N10O22P3S2 1068 ModelSEED -4 1 0 null 0 -965.77 4.3296 45:2.12;49:2.57;19:1.27;17:3.16;42:6.72;41:1.73 36:4;5:9.31 null null null O=C(NCCSSC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])CCNC(=O)[CH](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O JYKWMJBUIXNJOG-QEWSFFBISA-I 17586;13297;20881;3773;60023 InChI=1S/C31H51N10O22P3S2/c1-31(2,24(47)28(49)35-6-5-18(42)34-7-8-67-68-11-16(27(48)36-9-20(44)45)40-19(43)4-3-15(32)30(50)51)12-60-66(57,58)63-65(55,56)59-10-17-23(62-64(52,53)54)22(46)29(61-17)41-14-39-21-25(33)37-13-38-26(21)41/h13-17,22-24,29,46-47H,3-12,32H2,1-2H3,(H,34,42)(H,35,49)(H,36,48)(H,40,43)(H,44,45)(H,50,51)(H,55,56)(H,57,58)(H2,33,37,38)(H2,52,53,54)/p-5/t15-,16-,17+,22+,23+,24-,29+/m0/s1 C00920 CPD-322 cpd00683 MNXM722728 dhpt Dihydropteroate C14H13N6O3 313 ModelSEED -1 1 0 null 0 -2.14 2.78346 14:17.73;10:13.55;8:10.62;5:19.81;22:4.76 8:-4.24;13:-6.33;5:-5.11;3:-1.12;6:3.55;14:2.08 null null null [O-]C(=O)c1ccc(cc1)NCC1=Nc2c(NC1)nc([nH]c2=O)N WBFYVDCHGVNRBH-UHFFFAOYSA-M HMDB01412 17839;14160;23762;4581 InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)/p-1 C00921 dhpt 7-8-DIHYDROPTEROATE cpd00684 MNXM1822 Dimethylmaleic acid Dimethylmaleic acid C6H6O4 142 ModelSEED -2 1 0 null 0 -145.2 0.973731 5:2.66;7:5.88 null null null C/C(=C(/C(=O)[O-])\C)/C(=O)[O-] CGBYBGVMDAPUIH-ARJAWSKDSA-L HMDB31257;HMDB36232 17081;14174;23811;4622;23812;35460;76004 InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/p-2/b4-3- C00922 DIMETHYLMAL-CPD cpd00685 MNXM91585 Ferricytochrome Ferricytochrome C33H30FeN4O4 602 ModelSEED 3 1 0 null 0 10000000 10000000 39:3.58;41:4.19 5:-4.94;3:-0.81;2:-9.85 null null null null cpd00686 MNXM5750 Ferrocytochrome Ferrocytochrome C33H30FeN4O4 602 ModelSEED 2 1 0 null 0 10000000 10000000 39:3.58;41:4.19 5:-4.94;3:-0.81;2:-9.85 null null null null HMDB12947 15983;14248;5033 C00924 focytc cpd00687 MNXM2384 Isonocardicin A Isonocardicin A C23H23N4O9 499 ModelSEED -1 1 0 null 0 -221 3.95594 6:17.62;17:2.57;34:1.68;36:12.36;22:9.69 36:-3.95;33:9.06;22:-5.96;6:-5.01;11:4.18;3:-5.89 null null null [O-]/N=C(/c1ccc(cc1)OCC[C@@H](C(=O)[O-])[NH3+])\C(=O)N[C@H]1CN(C1=O)[C@H](c1ccc(cc1)O)C(=O)[O-] CTNZOGJNVIFEBA-SWEPBHGFSA-L 16483;14470;24904;6033;57788;77633 InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-2/b26-18-/t16-,17+,19?/m1/s1 C00927 CPD-19209;ISONOCARDICIN-A cpd00688 MNXM8867 Thioglycol Thioglycol C2H6OS 78 ModelSEED 0 1 0 null 0 -39.004 0.67172 4:9.97;3:16.24 3:-2.52;4:-9.64 null null null OCCS DGVVWUTYPXICAM-UHFFFAOYSA-N 175981 41218;41215;6766 InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2 C00928 2-MERCAPTOETHANOL cpd00689 MNXM554 ppbng Porphobilinogen C10H13N2O4 225 ModelSEED -1 1 0 null 0 -118.18 1.36903 7:16.69;15:4.4;12:3.66 11:8.99 null null null [NH3+]Cc1[nH]cc(c1CC(=O)[O-])CCC(=O)[O-] QSHWIQZFGQKFMA-UHFFFAOYSA-M HMDB00245 189464 17381;14867;26212;44832;8335;58126 InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)/p-1 C00931 ppbng PORPHOBILINOGEN cpd00690 MNXM2431 Sinapine Sinapine C16H24NO5 310 ModelSEED 1 1 0 null 0 -59.92 2.65107 9:9.29 9:-5.42;16:-6.78;10:-7.31;7:-6.23 null null null COc1cc(/C=C/C(=O)OCC[N+](C)(C)C)cc(c1O)OC HUJXHFRXWWGYQH-UHFFFAOYSA-O HMDB29379 16353;15088;26682;26687;9156 InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1 C00933 O-SINAPOYLCHOLINE cpd00691 MNXM5976 UDP-L-arabinose UDP-L-arabinose C14H20N2O16P2 534 ModelSEED -2 1 0 null 0 -724.33 2.96697 20:2.48;30:12.53;14:13.73;10:9.4;9:13.1;24:1.68 30:-3.74;9:-3.6;33:-3.51;14:-3.51;10:-5.7;34:-3.37 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[O-])[O-])O[CH]([C@@H]1O)n1ccc(=O)[nH]c1=O DQQDLYVHOTZLOR-IAZOVDBXSA-L HMDB12303 17983;13491;22106;9814;58341;61455;61457 InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1 C00935 udparab CPD-12513;UDP-L-ARABINOSE cpd00693 MNXM909 lald-D D-Lactaldehyde C3H6O2 74 ModelSEED 0 1 0 null 0 -70.47 0.279396 4:14.28 5:-7.58;4:-3.11 null null null C[C@H](C=O)O BSABBBMNWQWLLU-GSVOUGTGSA-N HMDB06458;HMDB06949 17167;11000;18683;340 InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m1/s1 C00937 lald__D CPD-358 cpd00694 MNXM34871 2-Aminoadenosine 2-Aminoadenosine C10H14N6O4 282 ModelSEED 0 1 0 null 0 -40.07 3.11761 19:14.16;20:14.95;17:12.87 12:5.81;19:-3.51;17:-3.66;7:-1.88;20:-2.9;10:-4.68 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)nc2N ZDTFMPXQUSBYRL-UUOKFMHZSA-N 1014 InChI=1S/C10H14N6O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H4,11,12,14,15)/t3-,5-,6-,9-/m1/s1 C00939 cpd00695 MNXM575 2-Oxoglutaramate 2-Oxoglutaramate C5H6NO4 144 ModelSEED -1 1 0 null 0 -146.46 0.660992 6:2.97;9:15.76;2:18.29 9:-0.86;4:-9.67 null null null NC(=O)CCC(=O)C(=O)[O-] COJBGNAUUSNXHX-UHFFFAOYSA-M HMDB01552 893598 16769;11637;19746;30882;1252;19747 InChI=1S/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)/p-1 C00940 HC00591 2-KETO-GLUTARAMATE cpd00696 MNXM3162 35ccmp 3',5'-Cyclic CMP C9H11N3O7P 304 ModelSEED -1 1 0 null 0 -279.4 2.97884 8:13.16;19:1.73 10:3.01;8:-3.62;18:-7.31;4:-4.25 null null null O[C@@H]1[C@@H]2OP(=O)([O-])OC[C@H]2O[C@H]1n1ccc(nc1=O)N WCPTXJJVVDAEMW-XVFCMESISA-M 17065;11674;1326;19828;58003 InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/p-1/t4-,6-,7-,8-/m1/s1 C00941 CPD-683 cpd00697 MNXM665 35cgmp cGMP C10H11N5O7P 344 ModelSEED -1 1 0 null 0 -242.32 3.56573 22:1.79;12:10.16;16:13.03 7:2.9;11:-4.49;16:-3.67;4:-1.1;12:-4.25;14:-8.34 null null null O[C@@H]1[C@@H]2OP(=O)([O-])OC[C@H]2O[C@H]1n1cnc2c1nc(N)[nH]c2=O ZOOGRGPOEVQQDX-UUOKFMHZSA-M HMDB01314 16356;11675;1327;14377;19829;39915;44955;44957;57746 InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/p-1/t3-,5-,6-,9-/m1/s1 C00942 35cgmp CGMP cpd00698 MNXM9932 35cimp 3',5'-Cyclic IMP C10H10N4O7P 329 ModelSEED -1 1 0 null 0 -247.6 3.56811 21:1.8;11:13.03;17:8.93 17:-5.14;8:-2.93;11:-3.67;9:3.03;6:-4.54 null null null O[C@@H]1[C@@H]2OP(=O)([O-])OC[C@H]2O[C@H]1n1cnc2c1nc[nH]c2=O DMJWGQPYNRPLGA-KQYNXXCUSA-M 134197;27541;1328;19830;84629 InChI=1S/C10H11N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)/p-1/t4-,6-,7-,10-/m1/s1 C00943 cpd00699 MNXM478 3dhq 5-Dehydroquinate C7H9O6 189 ModelSEED -1 1 0 null 0 -214.49 0.920613 11:14.87;6:3.3;4:15.59;5:13.61;13:12.62 5:-3.92;11:-3.16;13:-3.78;12:-8.06 null null null O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(=O)[O-] WVMWZWGZRAXUBK-SYTVJDICSA-M HMDB12710 964921 17947;1487;19997;42078;32364;11781;12122 InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/p-1/t3-,5+,7-/m1/s1 C00944 3dhq DEHYDROQUINATE cpd00700 MNXM7028 amp2p AMP 2'-phosphate C10H13N5O7P 346 ModelSEED -1 1 0 null 0 -257.85 3.03334 19:6.71;18:1.71;13:13.37;21:14.85 22:3.92;12:-3.48;21:-2.9;11:-9.18;13:-3.52 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)([O-])[O-])n1cnc2c1ncnc2N QDFHPFSBQFLLSW-KQYNXXCUSA-L HMDB11617 28223;22239;2474;39714;77740 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1 C00946 CPD-3705 cpd00701 MNXM3589 DTE DTE C4H10O2S2 154 ModelSEED 0 1 0 null 0 -71.088 1.34386 4:14.36;6:15.68;7:9.62;8:10.22 6:-3.19;4:-3.19;8:-9.65;7:-9.65 null null null SC[C@H]([C@H](CS)O)O VHJLVAABSRFDPM-ZXZARUISSA-N 17456;14184;23851;42239;4662 InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+ C00950 DITHIOERYTHRITOL cpd00702 MNXM358 Estradiol Estradiol C18H24O2 272 ModelSEED 0 1 0 null 0 -23.54 4.32598 14:19.38;20:10.33 20:-5.45;14:-0.88 null null null Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C VOXZDWNPVJITMN-ZBRFXRBCSA-N 176619;193132;5696835 16469;14219;23963;42475;4864;23965;42364 InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 C00951 estradiol CPD-352 cpd00703 MNXM383 ind3ac Indoleacetate C10H8NO2 174 ModelSEED -1 1 0 null 0 -23.83 1.55926 12:4.66;5:16.19 3:-7.95 null null null [O-]C(=O)Cc1c[nH]c2c1cccc2 SEOVTRFCIGRIMH-UHFFFAOYSA-M HMDB00197 16411;24802;5905;30854;14447;14452;24801 InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/p-1 C00954 ind3ac INDOLE_ACETATE_AUXIN cpd00704 MNXM1686 ind3eth Tryptophol C10H11NO 161 ModelSEED 0 1 0 null 0 19.39 1.56779 5:17.4;12:15.86 12:-2.41;3:-4.72 null null null OCCc1c[nH]c2c1cccc2 MBBOMCVGYCRMEA-UHFFFAOYSA-N HMDB03447 17890;14451;24811;5910 InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 C00955 ind3eth CPD-341 cpd00705 MNXM268 L2aadp L-2-Aminoadipate C6H10NO4 160 ModelSEED -1 1 0 null 0 -162.51 0.424839 10:4.42;7:2.01 5:9.53 null null null [O-]C(=O)CCC[C@@H](C(=O)[O-])[NH3+] OYIFNHCXNCRBQI-BYPYZUCNSA-M 35181;508531 17082;13051;13053;21200;37023;21201;46332;6161;58672 InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p-1/t4-/m0/s1 C00956 L2aadp CPD-468 cpd00706 MNXM1214 mercppyr Mercaptopyruvate C3H3O3S 119 ModelSEED -1 1 0 null 0 -108.164 0.700296 7:9.61;5:2.91 4:-9.88;7:-9.85 null null null [O-]C(=O)C(=O)CS OJOLFAIGOXZBCI-UHFFFAOYSA-M HMDB01368 16208;11847;14583;20103;20104;6767;57678 InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)/p-1 C00957 mercppyr 3-MERCAPTO-PYRUVATE cpd00707 MNXM78287 Prostaglandin B1 Prostaglandin B1 C20H31O4 335 ModelSEED -1 1 0 null 0 -88.08 1.46808 7:19.83;22:4.3;15:17.77 8:-4.77;15:-1.59 null null null CCCCC[C@@H](/C=C/C1=C(CCCCCCC(=O)[O-])C(=O)CC1)O YBHMPNRDOVPQIN-VSOYFRJCSA-M HMDB02982 133393;27624;26316;8506 InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/p-1/b14-12+/t17-/m0/s1 C00959 HC02204 cpd00708 MNXM2284 Sterigmatocystin Sterigmatocystin C18H12O6 324 ModelSEED 0 1 0 null 0 -114.99 4.958 24:10.28 14:-6.85;16:-8.85;10:-8.14;18:-6.23;24:-3.77 null null null COc1cc2O[C@@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3 UTSVPXMQSFGQTM-DCXZOGHSSA-N HMDB30588 18227;15109;26758;9262 InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8-,18+/m0/s1 C00961 STERIGMATOCYSTIN cpd00709 MNXM112 cll_199 beta D-Galactose C6H12O6 180 ModelSEED 0 1 0 null 0 -218.28 1.54422 8:15.28;12:13.87;10:14.69;6:13.03;11:11.61 12:-3.73;10:-3.51;11:-4.26;3:-4.09;6:-3.49;8:-2.9 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O)O WQZGKKKJIJFFOK-FPRJBGLDSA-N HMDB03449 27667;10383;22774;42776;42889 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1 C00962 gal_bD GALACTOSE cpd00710 MNXM16307 beta-D-Glucoside beta-D-Glucoside C6H11O6R 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O 22798;10400 C00963 Beta-D-glucosides cpd00711 MNXM1600 (-)-trans-Carveol (-)-trans-Carveol C10H16O 152 ModelSEED 0 1 0 null 0 9.97 0.981597 10:18.21 10:-1.4 null null null CC(=C)[C@@H]1CC=C([C@H](C1)O)C BAVONGHXFVOKBV-VHSXEESVSA-N HMDB03450;HMDB06410;HMDB59608 15388;10753;59;15389;10769;133;18497 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10+/m0/s1 C00964;C11409 CPD-10051;CPD-260 cpd00712 MNXM959 2dhp 2-Dehydropantoate C6H9O4 145 ModelSEED -1 1 0 null 0 -149.1 0.487978 9:3.25;8:15.01 7:-9.84;8:-2.8 null null null OCC(C(=O)C(=O)[O-])(C)C PKVVTUWHANFMQC-UHFFFAOYSA-M 11561;17094;1071;19545 InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)/p-1 C00966 2dhp 2-DEHYDROPANTOATE cpd00713 MNXM9931 35cdamp 3',5'-Cyclic dAMP C10H11N5O5P 312 ModelSEED -1 1 0 null 0 -152.03 3.79906 20:1.85 6:-9.64;14:3.94;8:-4.68;9:-3.36 null null null Nc1ncnc2c1ncn2[C@@H]1O[C@H]2[C@H](C1)OP(=O)(OC2)[O-] MKMZAENVDZADSW-RRKCRQDMSA-M 28074;1329;19831 InChI=1S/C10H12N5O5P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5-6(19-7)2-18-21(16,17)20-5/h3-7H,1-2H2,(H,16,17)(H2,11,12,13)/p-1/t5-,6+,7+/m0/s1 C00968 35cdamp cpd00714 MNXM1526 3-Hydroxypropanal 3-Hydroxypropanal C3H6O2 74 ModelSEED 0 1 0 null 0 -68.66 0.271307 1:13.42;4:15.81 4:-2.4;5:-7 null null null OCCC=O AKXKFZDCRYJKTF-UHFFFAOYSA-N HMDB03453 17871;11835;1552;20078 InChI=1S/C3H6O2/c4-2-1-3-5/h2,5H,1,3H2 C00969 3hppnl HYDROXYPROPANAL cpd00715 MNXM1896 4-Pyridoxolactone 4-Pyridoxolactone C8H7NO3 165 ModelSEED 0 1 0 null 0 -47.04 2.23459 8:9.29;6:14.86 10:-9.61;11:3.27;8:-4.15 null null null O=C1OCc2c1c(O)c(nc2)C HHPDVQLBYQFYFA-UHFFFAOYSA-N HMDB03454 16871;12044;1929;20475 InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3 C00971 CPD-375 cpd00716 MNXM162405 Aromatic oxo acid Aromatic oxo acid C2H2O3R 75 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(=O)C* 73309 C00972 Aromatic-Oxoacids cpd00717 MNXM1125 Aromadendrin Aromadendrin C15H12O6 288 ModelSEED 0 1 0 null 0 -153.65 2.27251 21:9.46;15:7.17;13:12.69;10:11.17 15:-7.04;10:-3.83;21:-5.96;13:-3.88;8:-8.74;5:-6.94 null null null Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O PADQINQHPQKXNL-LSDHHAIUSA-N HMDB30847 15401;10761;14152;23748;4567;57294 InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1 C00974 DIHYDROKAEMPFEROL-CMPD cpd00718 MNXM722729 Dihydroxyfumarate Dihydroxyfumarate C4H2O6 146 ModelSEED -2 1 0 null 0 -220.9 0.981902 9:3.29;7:2.45;6:14.99;4:10.49 6:-7.53;4:-7.53 null null null [O-]C(=O)C(=O)[CH](C(=O)[O-])O BZCOSCNPHJNQBP-OWOJBTEDSA-L HMDB02050 17795;14164;23780;4593 InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)/p-2/b2-1+ C00975 CPD-640 cpd00719 MNXM2233 gdpmanur GDP-D-mannuronate C16H20N5O17P2 616 ModelSEED -3 1 0 null 0 -716.3 3.67567 23:2.31;15:10.16;14:13.26;27:1.64;39:3.48;34:12.64 34:-3.74;14:-3.66;15:-4.25;9:2.88;6:-1.18 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2O[C@H](C(=O)[O-])[C@H]([C@@H]([C@@H]2O)O)O)[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O DNBSDUDYNPJVCN-ZXTXFPBHSA-K 17466;13334;21160;5220;21161;84886;85507 InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H,30,31)(H,32,33)(H3,17,19,20,27)/p-3/t3-,5-,6+,7+,8-,9+,10+,13-,15-/m1/s1 C00976 CPD-1828 cpd00720 MNXM4646 L-Tryptophanamide L-Tryptophanamide C11H14N3O 204 ModelSEED 1 1 0 null 0 17.44 1.65646 14:16.39;7:16.15 13:7.27;14:-2.81;2:-6.31 null null null NC(=O)[C@H](Cc1c[nH]c2c1cccc2)[NH3+] JLSKPBDKNIXMBS-VIFPVBQESA-O 16533;13180;21408;43813;6311;57803 InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/p+1/t9-/m0/s1 C00977 CPD-584 cpd00721 MNXM780 N-Acetylserotonin N-Acetylserotonin C12H14N2O2 218 ModelSEED 0 1 0 null 0 -14.44 1.68683 12:9.56;13:15.84;5:17.34 3:-0.83;12:-5.51;13:-0.14 null null null CC(=O)NCCc1c[nH]c2c1cc(O)cc2 MVAWJSIDNICKHF-UHFFFAOYSA-N HMDB01238;HMDB61066 209793 125590;17697;12582;21630;40804;7223 InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) C00978 N-ACETYL-SEROTONIN cpd00722 MNXM418 acser O-Acetyl-L-serine C5H9NO4 147 ModelSEED 0 1 0 null 0 -161.6 0.521363 6:1.86 4:8.6;10:-7.35 null null null CC(=O)OC[C@@H](C(=O)[O-])[NH3+] VZXPDPZARILFQX-BYPYZUCNSA-N HMDB03011 936709 17981;12685;12710;12724;21938;44568;7668;58340 InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1 C00979 acser ACETYLSERINE cpd00723 MNXM2155 Renilla luciferin Renilla luciferin C26H21N3O2 407 ModelSEED 0 1 0 null 0 103.63 3.16942 31:9.46;7:11.04 7:2.82;4:-0.96;31:-5.97 null null null Oc1ccc(cc1)c1[nH]c(Cc2ccccc2)c2n(c1)c(=O)c(n2)Cc1ccccc1 KAEGGIFPLJZUOZ-UHFFFAOYSA-N 16531;12732;22006;8804 InChI=1S/C26H21N3O2/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)31)16-19-9-5-2-6-10-19/h1-14,17,27,30H,15-16H2 C00982 RENILLA-LUCIFERIN cpd00724 MNXM390 alpha-D-Galactose alpha-D-Galactose C6H12O6 180 ModelSEED 0 1 0 null 0 -218.28 1.54422 8:15.28;12:13.87;10:14.69;6:13.03;11:11.61 12:-3.73;10:-3.51;11:-4.26;3:-4.09;6:-3.49;8:-2.9 null null null OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@H]1O)O)O WQZGKKKJIJFFOK-PHYPRBDBSA-N HMDB00143;HMDB05762 12936;28061;10231;22373;42741;4139 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1 C00124;C00984 gal ALPHA-D-GALACTOSE;D-galactopyranose cpd00725 MNXM66220 p-Mercuribenzoate p-Mercuribenzoate C7H4HgO2 321 ModelSEED -1 1 0 null 0 10000000 10000000 5:4.02 null null null *[Hg]c1ccc(cc1)C(=O)[O-] FVFZSVRSDNUCGG-UHFFFAOYSA-M 20435;28886;10628;20436;49729 InChI=1S/C7H5O2.Hg/c8-7(9)6-4-2-1-3-5-6;/h2-5H,(H,8,9);/p-1 C00985 CPD-7388 cpd00726 MNXM350 13dampp 1,3-Propanediamine C3H12N2 76 ModelSEED 2 1 0 null 0 -7.64 0.472275 4:10.47;5:8.71 null null null [NH3+]CCC[NH3+] XFNJVJPLKCPIBV-UHFFFAOYSA-P HMDB00002 204628 15725;11166;14901;26285;39528;519;57484 InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2/p+2 C00986 CPD-313 cpd00727 MNXM2074 2pglyc 2-Phosphoglycolate C2H2O6P 154 ModelSEED -3 1 0 null 0 -335.48 0.212863 4:6.9;8:3.61;3:1.7 null null null [O-]C(=O)COP(=O)([O-])[O-] ASCFNMCAHFUBCO-UHFFFAOYSA-K HMDB00816;HMDB60148 17150;11652;1268;19764;44849;19763;58033 InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/p-3 C00988 2pglyc CPD-67 cpd00728 MNXM514 4hdxbutn 4-Hydroxybutanoate C4H7O3 103 ModelSEED -1 1 0 null 0 -119.74 0.312372 4:4.44;7:15.97 7:-2.38 null null null OCCCC(=O)[O-] SJZRECIVHVDYJC-UHFFFAOYSA-M HMDB00710;HMDB15507 880041 16724;12006;20401;30830;1860;20402;386065 InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)/p-1 C00989;C01991 ghb 4-HYDROXY-BUTYRATE cpd00729 MNXM2090 5apentam 5-Aminopentanamide C5H13N2O 117 ModelSEED 1 1 0 null 0 -40.43 0.651784 5:16.94 8:9.91;5:-0.88 null null null [NH3+]CCCCC(=O)N OTIAVLWNTIXJDO-UHFFFAOYSA-O HMDB12176 18120;12110;2036;20548;58382 InChI=1S/C5H12N2O/c6-4-2-1-3-5(7)8/h1-4,6H2,(H2,7,8)/p+1 C00990 5apentam 5-AMINOPENTANAMIDE cpd00730 MNXM2215 Aquacobalamin Aquacobalamin C62H90CoN13O15P 1346 ModelSEED 1 1 0 null 0 10000000 10000000 86:14.78;92:11.83;89:1.81;72:13.05 6:6.05;4:5.06;72:-3.67;86:-2.9;5:9.52;2:4.03 null null null OC[C@H]1O[C@@H]([C@@H]([C@@H]1OP(=O)(O[C@@H](CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[CH]2N(/C/1=C(/C)\C1=[NH+]/C(=C\C3=[NH+]/C(=C(\C4=[NH+][C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)/C)/[C@@]([C@@H]3CCC(=O)N)(C)CC(=O)N)/C([C@@H]1CCC(=O)N)(C)C)[Co+]O)C)[O-])O)n1cnc2c1cc(C)c(c2)C YOZNUFWCRFCGIH-WZHZPDAFSA-L HMDB03458;HMDB06473;HMDB14345 15852;13851;22589;2794;27786;24652;5795;5803 InChI=1S/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 C00992;C08230 AQUACOBIIIALAMIN;CPD0-1256 cpd00731 MNXM669 alaala Ala-Ala C6H12N2O3 160 ModelSEED 0 1 0 null 0 -118.69 0.781426 3:15.41;5:3.23 3:-4.62;11:7.69 null null null [O-]C(=O)[C@H](NC(=O)[C@H]([NH3+])C)C DEFJQIDDEAULHB-QWWZWVQMSA-N HMDB03459 16576;12900;13749;20894;4088;57822 InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1 C00993 alaala D-ALA-D-ALA cpd00732 MNXM48585 D-Prephenyllactate D-Prephenyllactate C13H12O8 296 ModelSEED -2 1 0 null 0 -260.04 1.39598 21:13.23;9:3.8;14:2.71 12:-9.7;19:-7.42;21:-3.58 null null null C[C@H](C(=O)O[C@@H]1C=C[C@](C=C1)(CC(=O)C(=O)[O-])C(=O)[O-])O LNGMWZFHTXFDNM-RBDZCENOSA-L 27441;21069;4225 InChI=1S/C13H14O8/c1-7(14)11(18)21-8-2-4-13(5-3-8,12(19)20)6-9(15)10(16)17/h2-5,7-8,14H,6H2,1H3,(H,16,17)(H,19,20)/p-2/t7-,8-,13+/m1/s1 C00994 cpd00733 MNXM114108 Ferricytochrome b1 Ferricytochrome b1 C36H36FeN4O2 612 ModelSEED 5 1 0 null 0 10000000 10000000 42:19.58;34:18.97 4:-6.27;41:-7.33;2:-2.16 null null null null 16748;14237;14244;5024 C00995 FERRICYTOCHROME-B1 cpd00734 MNXM114109 Ferrocytochrome b1 Ferrocytochrome b1 C36H36FeN4O2 612 ModelSEED 4 1 0 null 0 10000000 10000000 42:19.58;34:18.97 4:-6.27;41:-7.33;2:-2.16 null null null null 16762;14250;5036 C00998 FERROCYTOCHROME-B1 cpd00735 MNXM91198 Formylmethanofuran Formylmethanofuran C35H39N4O16 771 ModelSEED -5 1 0 null 0 -494.35 3.31202 37:2.61;51:4.28;28:3.18;7:14.62;53:3.72;55:5.44 27:-4.42;38:-4.42;7:-0.82 null null null O=CNCc1occ(c1)COc1ccc(cc1)CCNC(=O)CC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])NC(=O)CC[CH]([CH](C(=O)[O-])CCC(=O)[O-])C(=O)[O-] RGBIJPWAWLXPOC-NBAFEDJBSA-I InChI=1S/C35H44N4O16/c40-19-36-16-23-15-21(18-55-23)17-54-22-3-1-20(2-4-22)13-14-37-28(41)10-7-26(34(50)51)39-30(43)11-8-27(35(52)53)38-29(42)9-5-24(32(46)47)25(33(48)49)6-12-31(44)45/h1-4,15,18-19,24-27H,5-14,16-17H2,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/p-5/t24?,25?,26-,27-/m0/s1 C01001 CPD-17231 cpd00736 MNXM56480 Hexose 1-phosphate Hexose 1-phosphate C6H12O9P 259 ModelSEED -1 1 0 null 0 -430.78 1.50566 13:6.52;12:1.48;16:15.2;11:14.6;7:12.66;15:13.54 7:-3.74;11:-3.51;15:-3.49;16:-2.9;2:-4.13 null null null OC[CH]1O[CH](OP(=O)([O-])[O-])[CH]([CH]([CH]1O)O)O 24588;5710 C01002 cpd00737 MNXM4063 Gynesine Gynesine C7H7NO2 137 ModelSEED 0 1 0 null 0 -31.21 1.46729 7:2.78 null null null C[n+]1cccc(c1)C(=O)[O-] WWNNZCOKKKDOPX-UHFFFAOYSA-N HMDB00875;HMDB29806 134761;18123;12522;19067;7320;50521 InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 C01004 METHYLNICOTINATE cpd00738 MNXM379 pser-L phosphoserine C3H6NO6P 184 ModelSEED -2 1 0 null 0 -336.65 0.327316 3:1.48;4:6.89;10:2.22 9:8.65 null null null [O-]C(=O)[C@H](COP(=O)([O-])[O-])[NH3+] BZQFBWGGLXLEPQ-REOHCLBHSA-L HMDB00272 936706 15811;12718;21966;7692;57524 InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/t2-/m0/s1 C01005 pser__L 3-P-SERINE cpd00739 MNXM1246 ribflvRD Reduced riboflavin C17H22N4O6 378 ModelSEED 0 1 0 null 0 -133.83 2.48842 19:13.24;23:15.92;18:15.11;21:14.23;14:8.45;12:12.23 18:-3.23;10:-0.52;19:-3.48;23:-2.9;21:-3.36;14:-1.49 null null null OC[C@H]([C@H]([C@H](Cn1c2cc(C)c(cc2[nH]c2c1[nH]c(=O)nc2O)C)O)O)O SGSVWAYHEWEQET-SCRDCRAPSA-N 17607;26527;8798 InChI=1S/C17H22N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,18,22-25H,5-6H2,1-2H3,(H2,19,20,26,27)/t11-,12+,14-/m0/s1 C01007 rbflvrd;ribflvRD CPD-316 cpd00740 MNXM2438 Trimethylsulfonium Trimethylsulfonium C3H9S 77 ModelSEED 1 1 0 null 0 10.95 2.07592 null null null C[S+](C)C NRZWQKGABZFFKE-UHFFFAOYSA-N HMDB12295 17434;15265;27132;9736 InChI=1S/C3H9S/c1-4(2)3/h1-3H3/q+1 C01008 TRIMETHYLSULFONIUM cpd00741 MNXM88423 UDP-2-deoxyglucose UDP-2-deoxyglucose C15H22N2O16P2 548 ModelSEED -2 1 0 null 0 -722.71 2.97087 20:2.48;34:13.47;10:9.4;9:12.85;14:14.22;24:1.69 34:-3.47;33:-3.15;9:-3.6;14:-3.51;10:-5.7;35:-2.9 null null null OC[C@H]1O[C@@H](C[C@H]([C@@H]1O)O)OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-] MEJLHDUXDMCALH-SELJRJPRSA-L 27988;22094;9806 InChI=1S/C15H24N2O16P2/c18-4-7-11(21)6(19)3-10(30-7)32-35(27,28)33-34(25,26)29-5-8-12(22)13(23)14(31-8)17-2-1-9(20)16-15(17)24/h1-2,6-8,10-14,18-19,21-23H,3-5H2,(H,25,26)(H,27,28)(H,16,20,24)/p-2/t6-,7-,8-,10?,11+,12-,13-,14-/m1/s1 C01009 cpd00742 MNXM1122 allphn Allophanate C2H3N2O3 103 ModelSEED -1 1 0 null 0 -127.56 0.950749 6:3.2;3:19.54;2:14.53 3:-1.05;2:-5.89 null null null [O-]C(=O)NC(=O)N AVWRKZWQTYIKIY-UHFFFAOYSA-M 15832;15293;27219;9889 InChI=1S/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)/p-1 C01010 allphn CPD-578 cpd00743 MNXM1251 L-Citramalyl-CoA L-Citramalyl-CoA C26H38N7O20P3S 893 ModelSEED -4 1 0 null 0 -901.69 3.59866 30:2.57;21:1.46;56:3.34;26:2;22:6.72 17:4.05;8:-3.48;9:-9.18 null null null C[C@@](C(=O)[O-])(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O XYGOWHUIVNMEIA-XBVYHAPZSA-I HMDB06345 36882;10890;18571;215;58668 InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-5/t13-,17-,18-,19+,23-,26+/m1/s1 C01011 CPD-627 cpd00744 MNXM1966 (R)-Pantolactone (R)-Pantolactone C6H10O3 130 ModelSEED 0 1 0 null 0 -104.61 0.983277 4:12.44 4:-3.92;9:-7.4 null null null O[C@H]1C(=O)OCC1(C)C SERHXTVXHNVDKA-BYPYZUCNSA-N 16719;11007;18698;18699;351 InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1 C01012 PANTOYL-LACTONE cpd00745 MNXM872 3-hydroxypropanoate Hydracrylic acid C3H5O3 89 ModelSEED -1 1 0 null 0 -121.36 0.242966 4:4.2;6:16.05 6:-2.43 null null null [O-]C(=O)CCO ALRHLSYJTWAHJZ-UHFFFAOYSA-M HMDB00700 16510;11836;20079;33404;1553;20071;40000 InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)/p-1 C01013 3hpp 3-HYDROXY-PROPIONATE cpd00746 MNXM36571 3-Isopropylcatechol 3-Isopropylcatechol C9H12O2 152 ModelSEED 0 1 0 null 0 -49.58 1.09436 11:8.93;6:12.99 11:-6.29;6:-6.04 null null null CC(c1cccc(c1O)O)C XLZHGKDRKSKCAU-UHFFFAOYSA-N 28708;1564;20093 InChI=1S/C9H12O2/c1-6(2)7-4-3-5-8(10)9(7)11/h3-6,10-11H,1-2H3 C01014 CPD-14151 cpd00747 MNXM90406 L-Hydroxyproline L-Hydroxyproline C5H8NO3 130 ModelSEED -1 1 0 null 0 -102.38 0.861325 9:14.96;7:1.64 3:10.62;9:-2.82 null null null [O-]C(=O)[C@@H]1C[C@@H](C[NH2+]1)O PMMYEEVYMWASQN-IMJSIDKUSA-N 28397;10480;23301;63727 InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1 C01015 CPD-15178 cpd00748 MNXM94285 5'-Phosphomonoester 5'-Phosphomonoester C5H9O7PR 213 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-] C01016 cpd00749 MNXM722724 5-HTP 5-HTP C11H12N2O3 220 ModelSEED 0 1 0 null 0 -64.48 1.57029 12:9.8;15:2.15;5:17.34 3:-0.84;14:9.18;12:-5.51 null null null [O-]C(=O)[CH]([NH3+])Cc1c[nH]c2c1cc(O)cc2 LDCYZAJDBXYCGN-VIFPVBQESA-N HMDB00472;HMDB00504;HMDB15571 209911 17780;12133;20577;2064;28171;20595;2081;58266 InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1 C00643;C01017 5-HYDROXY-TRYPTOPHAN cpd00750 MNXM8489 D-Fucose D-Fucose C6H12O5 164 ModelSEED 0 1 0 null 0 -182.05 1.49863 11:11.61;4:15.08;8:13.94;6:13.05 6:-3.47;8:-3.73;4:-3.51;11:-4.26;9:-4 null null null O[C@H]1[C@@H](C)O[CH]([C@@H]([C@H]1O)O)O SHZGCJCMOBCMKK-SVZMEOIVSA-N HMDB29196;HMDB59624 2179;28847;20941;42564 InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m1/s1 C01018 CPD-14019;D-Fucoses cpd00751 MNXM659 fuc-L L-Fucose C6H12O5 164 ModelSEED 0 1 0 null 0 -182.05 1.49863 11:11.61;4:15.08;8:13.94;6:13.05 6:-3.47;8:-3.73;4:-3.51;11:-4.26;9:-4 null null null O[C@@H]1[C@H](C)O[CH]([C@H]([C@@H]1O)O)O SHZGCJCMOBCMKK-DHVFOXMCSA-N HMDB00174 18287;13102;21293;2181 InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1 C01019 L-Fucopyranoses cpd00752 MNXM773 6hnac 6-Hydroxynicotinate C6H4NO3 138 ModelSEED -1 1 0 null 0 -75.15 1.35082 5:3.77;10:11.48 8:0.51;10:-7.16 null null null [O-]C(=O)c1ccc(=O)[nH]c1 BLHCMGRVFXRYRN-UHFFFAOYSA-M HMDB02658 16168;12219;20731;2200;57664 InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)/p-1 C01020 6hnac 6-HYDROXY-NICOTINATE cpd00753 MNXM7083 Aromatic amino acid Aromatic amino acid C2H3NO2R 74 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([NH3+])C* 33856;13820;22623;2835;63473;76042 C01021 Aromatic-Amino-Acids cpd00754 MNXM104572 Dihydrostreptomycin Dihydrostreptomycin C21H44N7O12 586 ModelSEED 3 1 0 null 0 -363.5 4.9337 40:12.58 32:11.35;33:-3.68;23:-2.44;8:8.1;38:10.71;40:-3.87 null null null OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]3NC(=[NH2+])N)O)NC(=[NH2+])N)O[C@H]([C@]2(O)CO)C)[C@H]([C@@H]([C@H]1O)O)[NH2+]C ASXBYYWOLISCLQ-HZYVHMACSA-Q 38291;23773;4585 InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/p+3/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 C01023 CPD-10143 cpd00755 MNXM547 hmbil Hydroxymethylbilane C40H38N4O17 846 ModelSEED -8 1 0 null 0 -479.5 6.2222 22:3.63;30:4.31;52:3.25;57:4.53;54:3.88;60:4.1 null null null OCc1[nH]c(c(c1CC(=O)[O-])CCC(=O)[O-])Cc1[nH]c(c(c1CC(=O)[O-])CCC(=O)[O-])Cc1[nH]c(c(c1CC(=O)[O-])CCC(=O)[O-])Cc1[nH]cc(c1CC(=O)[O-])CCC(=O)[O-] WDFJYRZCZIUBPR-UHFFFAOYSA-F HMDB01137 189449 16645;14423;24716;5809;57845 InChI=1S/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8 C01024 hmbil HYDROXYMETHYLBILANE cpd00756 MNXM464 dmgly Dimethylglycine C4H9NO2 103 ModelSEED 0 1 0 null 0 -73.28 1.19852 3:1.88 5:9.69 null null null [O-]C(=O)C[NH+](C)C FFDGPVCHZBVARC-UHFFFAOYSA-N HMDB00092 1614585;6797923 17724;12426;14173;21455;41993;7077;58251 InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) C01026 dmgly DIMETHYL-GLYCINE cpd00757 MNXM2258 N6-Hydroxy-L-lysine N6-Hydroxy-L-lysine C6H14N2O3 162 ModelSEED 0 1 0 null 0 -108.79 0.691801 11:16.11;6:2.45 10:5.06;4:9.53;11:-2.31 null null null ONCCCC[C@@H](C(=O)[O-])[NH3+] FZQOIMPLZAYIKU-YFKPBYRVSA-N 16570;12670;21886;7416;57820 InChI=1S/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)/t5-/m0/s1 C01028 CPD-265 cpd00758 MNXM1679 n8aspmd N8-Acetylspermidine C9H23N3O 189 ModelSEED 2 1 0 null 0 -24.81 1.28715 7:16.53 7:-0.4;13:8.35;4:10.59 null null null [NH3+]CCC[NH2+]CCCCNC(=O)C FONIWJIDLJEJTL-UHFFFAOYSA-P HMDB02189;HMDB60288 27911;21900;7420;58535 InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)/p+2 C01029 n8aspmd CPD-3462 cpd00759 MNXM952 fglut-S S-Formylglutathione C11H16N3O7S 334 ModelSEED -1 1 0 null 0 -253.14 1.66276 16:3.01;3:14.56;5:15.38;21:1.74 15:-5.85;5:-4.44;20:9.31;3:-4.35 null null null O=CSC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] FHXAGOICBFGEBF-BQBZGAKWSA-M HMDB01550;HMDB62625 5692249;5693723 16225;12746;12764;22044;8956;57688 InChI=1S/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-1/t6-,7-/m0/s1 C01031 Sfglutth CPD-548 cpd00760 MNXM569 2mbcoa 2-Methylbutyryl-CoA C26H40N7O17P3S 848 ModelSEED -4 1 0 null 0 -782.78 3.5701 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null CC[CH](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C LYNVNYDEQMMNMZ-XGXNYEOVSA-J HMDB01041;HMDB02021;HMDB02191;HMDB02253 70718 15477;11616;1201;19693;57336 InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t14?,15-,18-,19-,20+,24-/m1/s1 C01033 2mbcoa 2-METHYL-BUTYRYL-COA cpd00761 MNXM36747 3-Oxo-delta5-steroid 3-Oxo-delta5-steroid C19H28O 272 ModelSEED 0 1 0 null 0 16.4 6.93826 15:19.71 20:-7.43 null null null O=C1CCC2(C(=CC[CH]3[CH]2CCC2([CH]3CCC2)C)C1)C 47907;13605;1627;20158 C01034 3-oxo-D5-steroids cpd00762 MNXM1312 4gubut 4-Guanidinobutanoate C5H11N3O2 145 ModelSEED 0 1 0 null 0 -72.6 1.54293 3:4.15 7:-0.56;10:12.54 null null null [O-]C(=O)CCCNC(=[NH2+])N TUHVEAJXIMEOSA-UHFFFAOYSA-N HMDB03464;HMDB05991 15728;11991;1834;20372;57486;86392;86564 InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) C01035 4gudbutn CPD-592 cpd00763 MNXM691 4mlacac 4-Maleylacetoacetate C8H6O6 198 ModelSEED -2 1 0 null 0 -197.26 0.821204 2:9.46;13:2.72;9:3.82 8:-7.06;4:-8.24 null null null O=C(CC(=O)CC(=O)[O-])/C=C\C(=O)[O-] GACSIVHAIFQKTC-UPHRSURJSA-L HMDB02052 31135 133872;17105;12018;20433;47904;1888;20434 InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/p-2/b2-1- C01036 4mlacac 4-MALEYL-ACETOACETATE cpd00764 MNXM1140 dann 7-8-Diaminononanoate C9H21N2O2 189 ModelSEED 1 1 0 null 0 -80.99 0.681339 12:4.73 5:9.97;8:7.33 null null null [O-]C(=O)CCCCC[CH]([CH]([NH3+])C)[NH3+] KCEGBPIYGIWCDH-UHFFFAOYSA-O 17830;12242;20765;2247;58500 InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/p+1 C01037 dann DIAMINONONANOATE cpd00765 MNXM928 L-Gulonolactone L-Gulonolactone C6H10O6 178 ModelSEED 0 1 0 null 0 -215.78 1.15083 6:14.24;9:13.52;12:15.64;10:12.03 10:-4.08;9:-3.37;12:-2.9;11:-7.45;6:-3.55 null null null OC[C@@H]([C@H]1OC(=O)[C@H]([C@H]1O)O)O SXZYCXMUPBBULW-SKNVOMKLSA-N HMDB03466 17587;13116;21320;58198;6236;86660 InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1 C01040 gullac L-GULONO-1-4-LACTONE cpd00766 MNXM1844 Ascorbate radical Ascorbate radical C6H5O6 173 ModelSEED -2 1 0 null 0 -186.21 1.51465 10:1.39;1:12.69;9:13.7;12:15.93 10:-8.75;12:-2.9;9:-3.38;11:-7.48 null null null OC[C@@H]([C@H]1OC(=O)[CH](C1=O)O)O LHFJOBMTAJJOTB-JLAZNSOCSA-M 1497805 16504;14614;25385;6981;59513;57796 InChI=1S/C6H7O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10H,1H2/p-1/t2-,5+/m0/s1 C01041 CPD-318 cpd00767 MNXM2139 N-Acetyl-L-aspartate N-Acetyl-L-aspartate C6H7NO5 173 ModelSEED -2 1 0 null 0 -195.35 0.714851 9:5.33;7:2.92;3:15.3 3:-4.55 null null null [O-]C(=O)C[C@@H](C(=O)[O-])NC(=O)C OTCCIMWXFLJLIA-BYPYZUCNSA-L HMDB00812 5691492 16953;12574;21546;7149;87271;21547 InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-2/t4-/m0/s1 C01042 Nacasp CPD-420 cpd00768 MNXM1760 N-Carbamoylsarcosine N-Carbamoylsarcosine C4H7N2O3 131 ModelSEED -1 1 0 null 0 -115.69 1.39925 8:3.32;6:15.64 1:-0.31;6:-0.83 null null null [O-]C(=O)CN(C(=O)N)C SREKYKXYSQMOIB-UHFFFAOYSA-M HMDB12265 15737;12498;21692;7259;57490 InChI=1S/C4H8N2O3/c1-6(4(5)9)2-3(7)8/h2H2,1H3,(H2,5,9)(H,7,8)/p-1 C01043 CARBAMOYL-SARCOSINE cpd00769 MNXM2407 N-Formyl-L-aspartate N-Formyl-L-aspartate C5H5NO5 159 ModelSEED -2 1 0 null 0 -193.7 0.702586 9:5.19;3:15.41;7:2.76 3:-4.33 null null null O=CN[C@H](C(=O)[O-])CC(=O)[O-] MQUUQXIFCBBFDP-VKHMYHEASA-L HMDB60495 16923;12503;21708;48429;21709;7277 InChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-2/t3-/m0/s1 C01044 CPD-583 cpd00770 MNXM1287 Nforglu N-Formyl-L-glutamate C6H7NO5 173 ModelSEED -2 1 0 null 0 -192.08 0.718856 3:15.54;11:4.09;7:2.88 3:-4.11 null null null O=CN[C@H](C(=O)[O-])CCC(=O)[O-] ADZLWSMFHHHOBV-BYPYZUCNSA-L HMDB03470 17684;12504;21710;48309;21711;7278 InChI=1S/C6H9NO5/c8-3-7-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-2/t4-/m0/s1 C01045 Nforglu CPD-600 cpd00771 MNXM2141 N-Methyl-L-glutamate N-Methyl-L-glutamate C6H10NO4 160 ModelSEED -1 1 0 null 0 -155.58 0.961982 10:4.38;6:1.58 4:10.62 null null null C[NH2+][C@H](C(=O)[O-])CCC(=O)[O-] XLBVNMSMFQMKEY-BYPYZUCNSA-M HMDB62660 16440;21755;7311;29083;12517;12605;21754 InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m0/s1 C01046 CPD-404 cpd00772 MNXM2257 L-Theanine L-Theanine C7H14N2O3 174 ModelSEED 0 1 0 null 0 -115.26 0.757717 5:15.74;10:2.36 8:9.31;5:-0.41 null null null [O-]C(=O)[C@@H]([NH3+])CCC(=O)NCC DATAGRPVKZEWHA-YFKPBYRVSA-N HMDB34365;HMDB62764 17394;12651;21845;7397;58128 InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 C01047 CPD-9384 cpd00773 MNXM722733 uamr UDP-MurNAc C20H28N3O19P2 676 ModelSEED -3 1 0 null 0 -820.27 3.25087 27:3.7;40:9.4;25:2.46;14:1.68;16:13.5;37:12.87 37:-3.6;35:-3.51;40:-5.7;6:-4.19;16:-3.49 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)[O-])C)NC(=O)C NQBRVZNDBBMBLJ-MQTLHLSBSA-K 17882;13458;13477;22120;9827;58309;70757;70765 InChI=1S/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-3/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1 C01050 uamr UDP-N-ACETYLMURAMATE cpd00774 MNXM414 uppg3 UroporphyrinogenIII C40H36N4O16 828 ModelSEED -8 1 0 null 0 10000000 10000000 53:4.31;45:3.89;50:4.52;43:4.1;20:3.64;22:3.27 null null null [O-]C(=O)CCc1c2Cc3[nH]c(c(c3CC(=O)[O-])CCC(=O)[O-])Cc3[nH]c(Cc4[nH]c(Cc(c1CC(=O)[O-])[nH]2)c(CCC(=O)[O-])c4CC(=O)[O-])c(c3CCC(=O)[O-])CC(=O)[O-] HUHWZXWWOFSFKF-UHFFFAOYSA-F HMDB01086 189407 15437;15300;27257;9905;57308 InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8 C01051 uppg3 UROPORPHYRINOGEN-III cpd00775 MNXM2052 (R)-4-Dehydropantoate (R)-4-Dehydropantoate C6H9O4 145 ModelSEED -1 1 0 null 0 -150.1 0.463498 9:3.75;7:13.65 8:-7.16;7:-3.94 null null null O=CC([C@H](C(=O)[O-])O)(C)C HVMPYIKTQSOMHA-BYPYZUCNSA-M 16654;10988;18670;329;57849 InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h3-4,8H,1-2H3,(H,9,10)/p-1/t4-/m0/s1 C01053 CPD-376 cpd00776 MNXM130 Ssq23epx Squalene 2,3-oxide C30H50O 426 ModelSEED 0 1 0 null 0 119.31 3.2166 3:-3.25 null null null C/C(=C\CC/C=C(/CC/C=C(/CC[C@@H]1OC1(C)C)\C)\C)/CC/C=C(/CCC=C(C)C)\C QYIMSPSDBYKPPY-RSKUXYSASA-N HMDB01188;HMDB59621 191309 15441;11026;11072;18728;372 InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+/t29-/m0/s1 C01054 Ssq23epx EPOXYSQUALENE cpd00777 MNXM1791 (S)-6-Hydroxynicotine (S)-6-Hydroxynicotine C10H14N2O 178 ModelSEED 0 1 0 null 0 42.33 1.65623 13:11.17 3:7.83;13:-7.06;11:0.04 null null null C[NH+]1CCC[C@H]1c1ccc(=O)[nH]c1 ATRCOGLZUCICIV-VIFPVBQESA-O 17532;12410;18763;409;58182 InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/p+1/t9-/m0/s1 C01056 CPD-125 cpd00778 MNXM888 dhpyr 2,5-Dihydroxypyridine C5H5NO2 111 ModelSEED 0 1 0 null 0 -32 1.34254 4:9.23;8:13.06 4:-5.75;6:2.27;8:-6.97 null null null Oc1ccc(=O)[nH]c1 CHGPEDOMXOLANF-UHFFFAOYSA-N 16364;11453;19383;937 InChI=1S/C5H5NO2/c7-4-1-2-5(8)6-3-4/h1-3,7H,(H,6,8) C01059 dhpyr 2-5-DIHYDROXYPYRIDINE cpd00779 MNXM525 L-Diiodotyrosine L-Diiodotyrosine C9H9I2NO3 433 ModelSEED 0 1 0 null 0 -53.29 2.8454 13:7.25;14:1.47 12:9.45;13:-6.97 null null null [NH3+][C@H](C(=O)[O-])Cc1cc(I)c(c(c1)I)O NYPYHUZRZVSYKL-ZETCQYMHSA-M HMDB03474;HMDB62622 352329 15768;11710;1405;19909;46196;57506 InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/p-1/t7-/m0/s1 C01060 DIIODO-L-TYROSINE cpd00780 MNXM708 4fumacac Fumarylacetoacetate C8H6O6 198 ModelSEED -2 1 0 null 0 -197.26 0.821204 2:9.46;9:3.89;13:3.05 8:-7.06;4:-8.24 null null null O=C(CC(=O)CC(=O)[O-])/C=C/C(=O)[O-] GACSIVHAIFQKTC-OWOJBTEDSA-L HMDB01268;HMDB01428;HMDB62563 31175 18034;11988;20368;30907;1830;20369 InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/p-2/b2-1+ C01061 4fumacac 4-FUMARYL-ACETOACETATE cpd00781 MNXM963 5dglcn 5-Dehydrogluconate C6H9O7 193 ModelSEED -1 1 0 null 0 -260.64 0.719115 6:18.55;4:15.39;11:3.24;13:14.62;8:13.81;2:10.02 10:-8.53;6:-3.82;13:-3.23;8:-4.08;4:-3.56 null null null OCC(=O)[C@H]([C@@H]([C@H](C(=O)[O-])O)O)O IZSRJDGCGRAUAR-MROZADKFSA-M 17426;12120;12121;2051;20564;58143 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4+,5-/m1/s1 C01062 5dglcn 5-DEHYDROGLUCONATE cpd00782 MNXM951 pmcoa Pimeloyl-CoA C28H41N7O19P3S 905 ModelSEED -5 1 0 null 0 -857.18 3.61942 30:2.61;57:4.42;26:2.01;23:1.46;22:6.72 17:3.78;9:-3.48;8:-9.18 null null null O=C(NCCSC(=O)CCCCCC(=O)[O-])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O LYCRXMTYUZDUGA-UYRKPTJQSA-I 15504;12210;14838;2176;26131;57360 InChI=1S/C28H46N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h14-16,21-23,27,40-41H,3-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t16-,21-,22-,23+,27-/m1/s1 C01063 pmcoa CPD-558 cpd00783 MNXM2652 CMP-N-acylneuraminate CMP-N-acylneuraminate C19H26N4O16PR 598 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H]1O[C@](C[C@@H]([C@H]1NC(=O)*)O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)[O-])C(=O)[O-])O)O 16788;13277;20876;3279;68671 C01064 CPD-189 cpd00784 MNXM2364 Dihydroresorcinol Dihydroresorcinol C6H8O2 112 ModelSEED 0 1 0 null 0 -47.48 1.14769 1:8.69 7:-8.15;5:-7.19 null null null OC1=CC(=O)CCC1 HJSLFCCWAKVHIW-UHFFFAOYSA-N 17766;14050;23473;4010 InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2 C01066 CYCLOHEXANE-13-DIONE cpd00785 MNXM491244 D-Galactose 6-sulfate D-Galactose 6-sulfate C6H11O9S 259 ModelSEED -1 1 0 null 0 -332.78 1.65195 14:15.07;16:13.92;11:13.03;15:11.61;3:-1.99 16:-3.73;14:-3.51;15:-4.26;11:-3.5;9:-4.1 null null null O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H]([C@@H]([C@H]1O)O)O OKUVUONOJCDUJY-PHYPRBDBSA-M 28525;20959;4142 InChI=1S/C6H12O9S/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/p-1/t2-,3+,4+,5-,6+/m1/s1 C01067 cpd00786 MNXM1662 Ribitol 5-phosphate Ribitol 5-phosphate C5H12O8P 231 ModelSEED -1 1 0 null 0 -401.52 0.721674 13:6.77;8:15.89;4:13.11;6:14.06;10:14.98;12:1.78 4:-3.49;6:-3.37;10:-2.9;8:-3.36 null null null OC[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O VJDOAZKNBQCAGE-LMVFSUKVSA-L 16246;13009;21075;4231;44693;45310;45311;57695 InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1 C01068 CPD-372 cpd00787 MNXM2115 Desulfoglucotropeolin Desulfoglucotropeolin C14H19NO6S 329 ModelSEED 0 1 0 null 0 -144.49 3.70111 10:14.65;15:15.25;14:13.78;6:12.99;17:12.04 13:4.87;6:-3.61;10:-3.5;14:-3.49;15:-2.9;17:-4.06 null null null OC[C@H]1O[C@@H](S/C(=N\O)/Cc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O QXWFHEDNDCNERW-RFEZBLSLSA-N 136422;15911;14131;23647;4455 InChI=1S/C14H19NO6S/c16-7-9-11(17)12(18)13(19)14(21-9)22-10(15-20)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-20H,6-7H2/b15-10-/t9-,11-,12+,13-,14+/m1/s1 C01069 BENZYL-DESULFOGLUCOSINOLATE cpd00788 MNXM4701 N-Acetyl-beta-alanine N-Acetyl-beta-alanine C5H8NO3 130 ModelSEED -1 1 0 null 0 -115.71 0.688307 3:4.34;6:15.49 6:-0.49 null null null [O-]C(=O)CCNC(=O)C LJLLAWRMBZNPMO-UHFFFAOYSA-M HMDB61880 16682;12449;21599;7186;57857 InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)/p-1 C01073 CPD-580 cpd00789 MNXM2267 N-Sulfo-D-glucosamine N-Sulfo-D-glucosamine C6H12NO8S 258 ModelSEED -1 1 0 null 0 -290.033 1.74661 4:8.79;11:13.24;8:11.87;12:-1.3;6:14.4;16:15.04 6:-3.39;11:-3.49;12:-9.93;8:-4.14;16:-2.9;7:-4.06 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@@H]1O)O)NS(=O)(=O)[O-] PRDZVHCOEWJPOB-IVMDWMLBSA-M HMDB01481 16702;12528;7343;57868 InChI=1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/p-1/t2-,3-,4-,5-,6?/m1/s1 C01075 N-sulfo-D-glucosamine cpd00790 MNXM699 achms O-Acetyl-L-homoserine C6H11NO4 161 ModelSEED 0 1 0 null 0 -159.98 0.54309 7:2.02 5:9.46;11:-7.03 null null null CC(=O)OCC[C@@H](C(=O)[O-])[NH3+] FCXZBWSIAGGPCB-YFKPBYRVSA-N 16288;12684;12709;21937;7667;57716 InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1 C01077 achms CPD-667 cpd00791 MNXM351 pppg9 ProtoporphyrinogenIX C34H38N4O4 566 ModelSEED -2 1 0 null 0 10000000 10000000 4:17.1;25:18.7;33:18.28;19:4.67;31:4.07;12:17.78 null null null C=Cc1c2Cc3[nH]c(c(c3C)CCC(=O)[O-])Cc3[nH]c(Cc4[nH]c(Cc(c1C)[nH]2)c(C=C)c4C)c(c3CCC(=O)[O-])C UHSGPDMIQQYNAX-UHFFFAOYSA-L HMDB01097 189478 15435;14962;26359;26360;8593;57307 InChI=1S/C34H40N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)/p-2 C01079 pppg9 PROTOPORPHYRINOGEN cpd00792 MNXM520 Reduced coenzyme F420-2 Reduced coenzyme F420-2 C29H34N5O18P 771 ModelSEED -4 1 0 null 0 -661.18 3.42319 15:9.8;52:4.21;45:3.3;13:9.12;30:1.74;48:2.68 15:-5.98;13:-5.78;11:-1.17;24:-3.48 null null null O=C(N[C@H](C(=O)[O-])CCC(=O)[O-])CC[C@@H](C(=O)[O-])NC(=O)[C@@H](OP(=O)(OC[C@H]([C@H]([C@H](CN1c2cc(O)ccc2Cc2c1[nH]c(=O)[nH]c2=O)O)O)O)[O-])C IXPYGZIWHPPILV-NALJQGANSA-J 15823;15020;15021;26524;8788;57530 InChI=1S/C29H38N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,9,12,16-17,19-20,23,35-37,41H,4-8,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H2,32,33,43,48)/p-4/t12-,16-,17-,19-,20+,23-/m0/s1 C01080 RED-COENZYME-F420 cpd00793 MNXM662 thmmp Thiamine phosphate C12H16N4O4PS 344 ModelSEED -1 1 0 null 0 -160.32 2.56704 20:1.8;21:6.82 15:5.51;8:-8.85;13:-2.15 null null null Cc1ncc(c(n1)N)C[n+]1csc(c1C)CCOP(=O)([O-])[O-] HZSAJDVWZRBGIF-UHFFFAOYSA-M HMDB02666 26945;37574;15230;15231;46189;37575;9533 InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p-1 C01081 thmmp THIAMINE-P cpd00794 MNXM198 tre Trehalose C12H22O11 342 ModelSEED 0 1 0 null 0 -376.76 3.02215 8:12.35;13:14.36;22:13.77;17:12.85;18:14.73;16:13.33 21:-3.51;13:-3.51;22:-3.49;17:-3.49;18:-2.9;23:-2.9 null null null OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O HDTRYLNUVZCQOY-LIZSDCNHSA-N HMDB00975 189078;868614 16551;10202;12281;12284;12287;15251;22365;46211;27082 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 C01083 tre CPD-15990;TREHALOSE cpd00795 MNXM267 (R)-2-Hydroxyglutarate (R)-2-Hydroxyglutarate C5H6O5 146 ModelSEED -2 1 0 null 0 -199.38 0.345549 6:3.28;9:4.16;4:14.22 4:-3.71 null null null [O-]C(=O)CC[C@H](C(=O)[O-])O HWXBTNAVRSUOJR-GSVOUGTGSA-L HMDB00606;HMDB02323;HMDB00694 15801;10974;18650;32796;18651;310;339 InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2/t3-/m1/s1 C01087 R-2-HYDROXYGLUTARATE cpd00796 MNXM2051 (R)-3,3-Dimethylmalate (R)-3,3-Dimethylmalate C6H8O5 160 ModelSEED -2 1 0 null 0 -202.8 0.474233 10:3.54;7:13.8;8:5.36 7:-3.96 null null null [O-]C(=O)[C@@H](C(C(=O)[O-])(C)C)O KSAIICDEQGEQBK-VKHMYHEASA-L 15587;10978;18658;317;57424 InChI=1S/C6H10O5/c1-6(2,5(10)11)3(7)4(8)9/h3,7H,1-2H3,(H,8,9)(H,10,11)/p-2/t3-/m0/s1 C01088 CPD-1088 cpd00797 MNXM663 bhb (R)-3-Hydroxybutanoate C4H7O3 103 ModelSEED -1 1 0 null 0 -121.55 0.266825 4:15.72;6:4.41 4:-2.57 null null null [O-]C(=O)C[C@H](O)C WHBMMWSBFZVSSR-GSVOUGTGSA-M HMDB00011 5696461;73911 10983;17066;18666;322 InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m1/s1 C01089 bhb CPD-335 cpd00798 MNXM3795 16alpha-Hydroxysteroid 16alpha-Hydroxysteroid C19H32O2 292 ModelSEED 0 1 0 null 0 -49.38 7.18835 21:18.3;19:18.56 21:-1.6;19:-0.99 null null null O[CH]1CCC2([CH](C1)CC[CH]1[CH]2CCC2([CH]1C[C@H](C2)O)C)C 16799;11333;13584;19165;778 C01090 16-ALPHA-HYDROXYSTEROID cpd00799 MNXM1518 Deacetylvindoline Deacetylvindoline C23H30N2O5 414 ModelSEED 0 1 0 null 0 10000000 10000000 18:11.35;22:14.13 7:5.42;26:-8.61;22:-3.49;29:-8;18:-4.39;9:-0.09 null null null COc1ccc2c(c1)N(C)[C@@H]1[C@@]32CC[NH+]2[C@H]3[C@@]([C@H]([C@]1(O)C(=O)OC)O)(CC)C=CC2 ZDKMPOJNYNVYLA-FCAYFTLSSA-O 18362;11336;14129;19167;4339;58461 InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/p+1/t17-,18+,19+,21+,22-,23-/m0/s1 C01091 17-O-DEACETYLVINDOLINE cpd00800 MNXM1141 8aonn 8-Amino-7-oxononanoate C9H17NO3 187 ModelSEED 0 1 0 null 0 -108.22 0.557806 12:4.45;4:17.5 8:8.08;5:-7.95 null null null [O-]C(=O)CCCCCC(=O)[CH]([NH3+])C GUAHPAJOXVYFON-UHFFFAOYSA-N HMDB37790 12266;15830;20808;2308;57532 InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13) C01092 8aonn 8-AMINO-7-OXONONANOATE cpd00801 MNXM2353 Cellobiose-1,5-lactone Cellobiose-1,5-lactone C12H20O11 340 ModelSEED 0 1 0 null 0 -374.5 2.48743 11:14.89;21:14.49;18:12.71;22:13.43;9:14;14:11.94 18:-3.74;9:-3.54;21:-3.51;22:-3.49;11:-2.91;23:-2.9 null null null OC[C@H]1OC(=O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O FSICMNGKCHFHGP-ZNLUKOTNSA-N 17863;13951;23060;3521;58300 InChI=1S/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-10,12-19H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1 C01093 CPD-379 cpd00802 MNXM145568 f1p D-fructose-1-phosphate C6H11O9P 259 ModelSEED -2 1 0 null 0 -431.67 1.3115 10:14.28;5:10.76;15:6.75;13:14.99;7:13.09;14:1.75 3:-4.24;5:-4.66;13:-2.9;7:-3.85;10:-3.52 null null null OC[C@H]1OC([C@H]([C@@H]1O)O)(O)COP(=O)([O-])[O-] RHKKZBWRNHGJEZ-VRPWFDPXSA-L 37515;20930;5174;58674 InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6?/m1/s1 C01094 f1p D-fructofuranose-1-phosphate cpd00803 MNXM48601 D-Ribose 5-diphosphate D-Ribose 5-diphosphate C5H10O11P2 308 ModelSEED -2 1 0 null 0 -602.12 1.3232 13:2.51;11:11.62;17:7.12;6:13.25;16:1.72;9:14.57 9:-3.73;6:-3.51;11:-4.26;4:-4.09 null null null O[C@H]1[C@H](O)O[C@@H]([C@H]1O)COP(=O)(OP(=O)(O)[O-])[O-] DUQMUVMFEODVAE-LMVFSUKVSA-K 28662;21082;4237 InChI=1S/C5H14O11P2/c6-1-3(7)5(9)4(8)2-15-18(13,14)16-17(10,11)12/h3-9H,1-2H2,(H,13,14)(H2,10,11,12)/p-3/t3-,4+,5-/m0/s1 C01095 cpd00804 MNXM393 sbt6p Sorbitol 6-phosphate C6H13O9P 261 ModelSEED -2 1 0 null 0 -437.94 0.909703 15:6.77;6:14.47;12:15.2;4:12.93;8:13.7;14:1.78 6:-3.49;4:-3.49;8:-3.37;12:-2.9;10:-3.36 null null null OC[C@@H]([C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)O GACTWZZMVMUKNG-SLPGGIOYSA-L 17044;13021;15094;17116;21093;4247;45426;9202;60084 InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6+/m0/s1 C01096 sbt6p D-SORBITOL-6-P cpd00805 MNXM795 tag6p-D D-Tagatose 6-phosphate C6H11O9P 259 ModelSEED -2 1 0 null 0 -431.67 1.3115 15:6.77;13:14.87;10:10.75;11:13.08;14:1.78;7:14.22 2:-4.24;13:-3.34;10:-4.65;11:-3.85;7:-3.52 null null null OCC1(O)O[C@@H]([C@@H]([C@@H]1O)O)COP(=O)([O-])[O-] BGWGXPAPYGQALX-OEXCPVAWSA-L HMDB06873 17837;13025;21097;4251;58695 InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5+,6?/m1/s1 C01097 tag6p__D TAGATOSE-6-PHOSPHATE cpd00806 MNXM1749 fc1p L-Fuculose1-phosphate C6H11O8P 243 ModelSEED -2 1 0 null 0 -393.69 1.46971 8:15.77;6:15.34;4:6.73;15:14.31;13:11.26;3:1.73 13:-3.82;10:-8.56;15:-3.49;8:-2.98 null null null O[C@H]([C@@H]([C@@H](O)C)O)C(=O)COP(=O)([O-])[O-] KNYGWWDTPGSEPD-LFRDXLMFSA-L 16647;13104;13105;21296;57846;6220 InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t3-,5+,6-/m0/s1 C01099 fc1p FUCULOSE-1P cpd00807 MNXM1482 hisp L-histidinol-phosphate C6H11N3O4P 221 ModelSEED -1 1 0 null 0 -214.91 1.14783 12:6.84;6:13.1;11:1.76 14:8.92;4:6.03 null null null [NH3+][C@@H](Cc1cnc[nH]1)COP(=O)([O-])[O-] CWNDERHTHMWBSI-YFKPBYRVSA-M 16996;13119;21327;43319;6242;57980 InChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/p-1/t5-/m0/s1 C01100 hisp L-HISTIDINOL-P cpd00808 MNXM901 ru5p-L L-ribulose-5-phosphate C5H9O8P 229 ModelSEED -2 1 0 null 0 -393.5 0.57012 13:6.77;6:14.89;4:18.61;10:14.31;1:11.4;12:1.78 8:-8.53;6:-3.4;10:-3.23;4:-3.81 null null null OCC(=O)[C@H]([C@H](COP(=O)([O-])[O-])O)O FNZLKVNUWIIPSJ-CRCLSJGQSA-L 17666;13164;21383;6296;58226 InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5+/m0/s1 C01101 ru5p__L L-RIBULOSE-5-P cpd00809 MNXM1334 phom O-Phospho-L-homoserine C4H8NO6P 198 ModelSEED -2 1 0 null 0 -335.03 0.360919 11:2.31;4:6.93;3:1.56 10:9.46 null null null [O-]C(=O)[C@H](CCOP(=O)([O-])[O-])[NH3+] FXDNYOANAXWZHG-VKHMYHEASA-L HMDB03484;HMDB06495;HMDB62692 15961;12693;12717;21965;7691;57590 InChI=1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/p-2/t3-/m0/s1 C01102 phom O-PHOSPHO-L-HOMOSERINE cpd00810 MNXM519 orot5p Orotidylic acid C10H10N2O11P 366 ModelSEED -3 1 0 null 0 -479.18 1.89879 23:6.87;17:2.91;9:13.01;22:1.74;12:8.4;15:14.35 12:-5.87;9:-3.6;15:-3.51;2:-7.74;3:-3.78 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1n1c(=O)[nH]c(=O)cc1C(=O)[O-])COP(=O)([O-])[O-] KYOBSHFOBAOFBF-XVFCMESISA-K HMDB00218 111629 15842;14699;25723;7788;57538 InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/p-3/t4-,6-,7-,8-/m1/s1 C01103 orot5p OROTIDINE-5-PHOSPHATE cpd00811 MNXM437 tmao Trimethylamine N-oxide C3H9NO 75 ModelSEED 0 1 0 null 0 10000000 10000000 5:4.66 null null null CN(=O)(C)C UYPYRKYUKCHHIB-UHFFFAOYSA-N HMDB00925 140963 15724;15262;15263;27126;9733 InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3 C01104 tmao TRIMETHYLAMINE-N-O cpd00812 MNXM567 5pmev 5-phosphomevalonate C6H10O7P 226 ModelSEED -3 1 0 null 0 -370.27 0.472803 12:1.8;6:15.05;13:6.91;7:4.27 6:-2.86 null null null [O-]C(=O)C[C@@](CCOP(=O)([O-])[O-])(O)C OKZYCXHTTZZYSK-ZCFIWIBFSA-K HMDB01343 17436;10990;10991;18675;333;58146 InChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/p-3/t6-/m1/s1 C01107 5pmev CPD-499 cpd00813 MNXM1775 Pyrogallol Pyrogallol C6H6O3 126 ModelSEED 0 1 0 null 0 -88.86 1.09822 4:8.26;6:11.77;8:14 8:-6.34;6:-6.34;4:-6.6 null null null Oc1c(O)cccc1O WQGWDDDVZFFDIG-UHFFFAOYSA-N HMDB13674 16164;11135;14985;22708;45264;482 InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H C01108 PYROGALLOL cpd00814 MNXM2335 4-Methylene-L-glutamine 4-Methylene-L-glutamine C6H10N2O3 158 ModelSEED 0 1 0 null 0 -102.29 0.809382 10:2.18;5:16.06 9:9.26;5:-0.78 null null null [NH3+][C@H](C(=O)[O-])CC(=C)C(=O)N CEVQXWMPODOBRM-BYPYZUCNSA-N 16747;12027;1900;20446;57879 InChI=1S/C6H10N2O3/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H2,8,9)(H,10,11)/t4-/m0/s1 C01109 CPD-74 cpd00815 MNXM1714 2-Oxo-5-aminovalerate 2-Oxo-5-aminovalerate C5H9NO3 131 ModelSEED 0 1 0 null 0 -110.43 0.431284 5:3.11;3:19.75 4:-9.68;9:9.99 null null null [O-]C(=O)C(=O)CCC[NH3+] BWHGMFYTDQEALD-UHFFFAOYSA-N HMDB06272 17572;12104;2026;20540;49268;58802 InChI=1S/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9) C01110 5a2opntn 5-AMINO-2-OXOPENTANOATE cpd00816 MNXM2094 7,8-Dihydroxykynurenate 7,8-Dihydroxykynurenate C10H6NO5 220 ModelSEED -1 1 0 null 0 -137.77 1.792 14:11.28;11:7.61;15:1.15;9:8.62 3:6;11:-8.02;14:-6.41;9:-6 null null null [O-]C(=O)c1cc(O)c2c(n1)c(O)c(cc2)O TYPRWJJYCBNAQC-UHFFFAOYSA-M 17508;12247;20771;2253;58171 InChI=1S/C10H7NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,12,14H,(H,11,13)(H,15,16)/p-1 C01111 CPD-1080 cpd00817 MNXM1184 ara5p D-Arabinose5-phosphate C5H9O8P 229 ModelSEED -2 1 0 null 0 -392.04 0.643001 11:6.77;3:11.98;6:12.5;13:13.7;10:1.78;14:15 13:-3.51;6:-3.69;8:-7.63;14:-3.38 null null null O=C[C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O PPQRONHOSHZGFQ-WDCZJNDASA-L HMDB11734 16241;12916;20915;4104;57693;79058 InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4-,5+/m1/s1 C01112 ara5p ARABINOSE-5P cpd00818 MNXM1735 dgal6p 6-Phospho-D-galactose C6H11O9P 259 ModelSEED -2 1 0 null 0 -430.78 1.50566 4:6.77;14:15.07;16:13.92;11:13.03;15:11.61;3:1.78 16:-3.73;14:-3.51;15:-4.26;9:-4.09;11:-3.49 null null null O[CH]1O[C@H](COP(=O)([O-])[O-])[C@@H]([C@@H]([C@H]1O)O)O NBSCHQHZLSJFNQ-SVZMEOIVSA-L 12937;4141;91004 InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6?/m1/s1 C01113 D-galactopyranose-6-phosphate cpd00819 MNXM1674 L-Arabinono-1,4-lactone L-Arabinono-1,4-lactone C5H8O5 148 ModelSEED 0 1 0 null 0 -179.36 1.09081 6:13.97;8:14.9;9:12.04 6:-3.54;9:-4.08;8:-2.91;10:-7.45 null null null OC[C@@H]1OC(=O)[C@@H]([C@H]1O)O CUOKHACJLGPRHD-YVZJFKFKSA-N 17100;13075;21231;6180 InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4+/m0/s1 C01114 CPD-368 cpd00820 MNXM1085 L-Galactono-1,4-lactone L-Galactono-1,4-lactone C6H10O6 178 ModelSEED 0 1 0 null 0 -215.78 1.15083 6:14.24;9:13.52;12:15.64;10:12.03 10:-4.08;9:-3.37;12:-2.9;11:-7.45;6:-3.55 null null null OC[C@@H]([C@H]1OC(=O)[C@H]([C@@H]1O)O)O SXZYCXMUPBBULW-NEEWWZBLSA-N 17464;13106;21297;6221 InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5+/m0/s1 C01115 CPD-330 cpd00821 MNXM538 Nucleoside 5'-phosphate Nucleoside 5'-phosphate C5H9O7PR 213 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-] 16701;14674;25603;7650;57867 C01117 cpd00822 MNXM820 suchms O-Succinyl-L-homoserine C8H12NO6 218 ModelSEED -1 1 0 null 0 -236.19 0.642288 10:4.11;14:1.69 13:9.46;4:-7.08 null null null O=C(CCC(=O)[O-])OCC[C@@H](C(=O)[O-])[NH3+] GNISQJGXJIDKDJ-YFKPBYRVSA-M 16160;12699;12723;21975;7704;57661 InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/p-1/t5-/m0/s1 C01118 suchms O-SUCCINYL-L-HOMOSERINE cpd00823 MNXM2578 dttOX Oxidized dithiothreitol C4H8O2S2 152 ModelSEED 0 1 0 null 0 -65.52 1.57731 8:15.05;7:13.72 8:-3.23;7:-3.23 null null null O[C@H]1CSSC[C@@H]1O YPGMOWHXEQDBBV-QWWZWVQMSA-N HMDB59664 41837;32883;41830;42147;32884;42144 InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m1/s1 C01119 dttOX OXIDIZED-DITHIOTHREITOL cpd00824 MNXM487 sph1p Sphinganine 1-phosphate C18H39NO5P 381 ModelSEED -1 1 0 null 0 -270.94 1.38549 6:14.62;23:1.76;24:6.75 6:-2.96;3:9 null null null CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])[O-])[NH3+])O YHEDRJPUIRMZMP-ZWKOTPCHSA-M HMDB01383 428275 16893;15100;23767;9222;57939 InChI=1S/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/p-1/t17-,18+/m0/s1 C01120 sph1p CPD-649 cpd00825 MNXM3093 Streptidine 6-phosphate Streptidine 6-phosphate C8H20N6O7P 343 ModelSEED 1 1 0 null 0 -338.18 3.32317 14:1.68;15:6.67 6:-3.27;17:-2.01;22:10.97;19:11.71 null null null NC(=[NH2+])N[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H]([C@H]([C@@H]1O)NC(=[NH2+])N)O UUUGVWGQJIFFRM-FUHDGFEASA-N 17913;15118;26782;9281;9282;60106 InChI=1S/C8H19N6O7P/c9-7(10)13-1-3(15)2(14-8(11)12)6(5(17)4(1)16)21-22(18,19)20/h1-6,15-17H,(H4,9,10,13)(H4,11,12,14)(H2,18,19,20)/t1-,2+,3-,4+,5-,6-/m0/s1 C01121 STREPTIDINE-6-PHOSPHATE cpd00826 MNXM2038 (-)-trans-Isopiperitenol (-)-trans-Isopiperitenol C10H16O 152 ModelSEED 0 1 0 null 0 9.97 0.981597 6:18.68 6:-1.19 null null null CC1=C[C@@H]([C@H](CC1)C(=C)C)O OLAKPNFIICOONC-ZJUUUORDSA-N 15406;10770;134;18498 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9-11H,1,4-5H2,2-3H3/t9-,10+/m1/s1 C01123 CPD-263 cpd00827 MNXM1519 18-Hydroxycorticosterone 18-Hydroxycorticosterone C21H30O5 362 ModelSEED 0 1 0 null 0 -127.84 6.82655 21:19.53;3:17.86;14:14.73;26:13.96;11:15.31 23:-4.84;14:-2.85;26:-3.21;11:-2.78;24:-7.96 null null null OCC(=O)[C@H]1CC[C@@H]2[C@]1(CO)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C HFSXHZZDNDGLQN-ZVIOFETBSA-N HMDB00319 194012 16485;11343;19177;57789;795 InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,14-17,19,22-23,25H,2-7,9-11H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 C01124 18-HYDROXYCORTICOSTERONE cpd00828 MNXM2064 2-Dehydropantolactone 2-Dehydropantolactone C6H8O3 128 ModelSEED 0 1 0 null 0 -95.59 1.01146 9:-7.77 null null null O=C1C(=O)OCC1(C)C HRTOQFBQOFIFEE-UHFFFAOYSA-N 18395;11562;19546;4552 InChI=1S/C6H8O3/c1-6(2)3-9-5(8)4(6)7/h3H2,1-2H3 C01125 2-DEHYDROPANTOYL-LACTONE cpd00829 MNXM1161 2-trans,6-trans-Farnesol 2-trans,6-trans-Farnesol C15H26O 222 ModelSEED 0 1 0 null 0 37.5 1.5241 16:16.33 16:-2.22 null null null OC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C CRDAMVZIKSXKFV-YFVJMOTDSA-N HMDB04305 16619;11487;1286;19788;28600;24013;24014;4978 InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+ C01126 2-TRANS6-TRANS-FARNESOL cpd00830 MNXM894 4h2oglt 4-Hydroxy-2-oxoglutarate C5H4O6 160 ModelSEED -2 1 0 null 0 -226.94 0.402699 5:3.33;3:17.7;4:14.13;10:2.45 9:-9.72;4:-3.75 null null null O[CH](C(=O)[O-])CC(=O)C(=O)[O-] WXSKVKPSMAHCSG-UHFFFAOYSA-L HMDB02070;HMDB01479 17742;11993;20374;30923;1838;20375;36148 InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/p-2 C01127 4h2oglt CPD-15015 cpd00831 MNXM1675 rml1p L-Rhamnulose 1-phosphate C6H11O8P 243 ModelSEED -2 1 0 null 0 -393.69 0.656381 15:15.77;6:15.34;4:6.73;13:14.31;11:11.26;3:1.73 11:-3.82;9:-8.56;13:-3.49;15:-2.98 null null null O[C@H]([C@H]([C@@H](O)C)O)C(=O)COP(=O)([O-])[O-] KNYGWWDTPGSEPD-OTWZMJIISA-L 17892;13162;21381;6294;58313 InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t3-,5+,6+/m0/s1 C01131 rml1p RHAMNULOSE-1P cpd00832 MNXM395 acgal N-Acetyl-D-chondrosamine C8H15NO6 221 ModelSEED 0 1 0 null 0 -212.63 1.63473 4:15.78;6:14.38;11:13.26;15:14.97;8:11.94 4:-4.16;11:-3.49;15:-2.9;6:-3.38;8:-4.13;7:-4.06 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@H]1O)O)NC(=O)C OVRNDRQMDRJTHS-KEWYIRBNSA-N 1605658 28037;21502;546804;7110;28800;21600;7201 InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8?/m1/s1 C01132 acgal N-acetyl-D-galactosamine cpd00833 MNXM2262 N-Acetyl-D-glucosaminate N-Acetyl-D-glucosaminate C8H14NO7 236 ModelSEED -1 1 0 null 0 -263.01 1.03885 16:14.89;6:16.11;8:3;3:15.52;11:13.14;15:14.08 3:-4.91;11:-3.49;6:-3.41;16:-2.9;15:-3.36 null null null OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])NC(=O)C)O)O)O LZKNVSNNPRQZJB-DBRKOABJSA-M 16948;12562;21516;7122;38439;12454;38438;57960 InChI=1S/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/p-1/t4-,5-,6-,7-/m1/s1 C01133 CPD-370 cpd00834 MNXM373 pan4p Phosphopantetheine C11H21N2O7PS 357 ModelSEED -2 1 0 null 0 -347.644 1.57259 20:1.8;9:15.83;5:15.94;15:12.78;21:6.79;12:10.07 5:-0.31;12:-9.6;9:-0.38;15:-3.77 null null null SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)([O-])[O-])(C)C)O JDMUPRLRUUMCTL-VIFPVBQESA-L HMDB01416 196767;6809358;8939005 16858;11916;14735;14736;14738;14825;25844;29890;7914;4222;45012;47942;61723 InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/p-2/t9-/m0/s1 C01134 pan4p PANTETHEINE-P;PHOSPHOPANTOTHEINE-GROUP cpd00835 MNXM95576 Phospho-beta-D-glucoside Phospho-beta-D-glucoside C6H12O9P 259 ModelSEED -1 1 0 null 0 -430.78 1.50566 13:6.52;12:1.48;16:15.2;11:14.6;7:12.66;15:13.54 7:-3.74;11:-3.51;15:-3.49;16:-2.9;2:-4.13 null null null null C01135 cpd00836 MNXM4815 adhlam S-Acetyldihydrolipoamide C10H19NO2S2 249 ModelSEED 0 1 0 null 0 -61.184 1.35494 11:10.19;14:16.44 11:-9.56;14:-0.88;10:-6.03 null null null SCC[CH](SC(=O)C)CCCCC(=O)N ARGXEXVCHMNAQU-UHFFFAOYSA-N HMDB01526;HMDB06951 16807;12738;22029;8940 InChI=1S/C10H19NO2S2/c1-8(12)15-9(6-7-14)4-2-3-5-10(11)13/h9,14H,2-7H2,1H3,(H2,11,13) C01136 HC00682;adhlam S-ACETYLDIHYDROLIPOAMIDE cpd00837 MNXM321 ametam S-Adenosylmethioninamine C14H24N6O3S 356 ModelSEED 2 1 0 null 0 13.01 3.68026 18:14.25;14:12.86 14:-3.66;15:3.92;24:10.09;7:-4.81;9:-3.41;18:-3.52 null null null [NH3+]CCC[S+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)C ZUNBITIXDCPNSD-LSRJEVITSA-O HMDB00988 15625;10906;12743;12762;22035;8947;57443 InChI=1S/C14H23N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/p+1/t8-,10-,11-,14-,24?/m1/s1 C01137 ametam S-ADENOSYLMETHIONINAMINE cpd00838 MNXM2286 Streptomycin 6-phosphate Streptomycin 6-phosphate C21H42N7O15P 663 ModelSEED 2 1 0 null 0 -566.52 4.89141 43:6.67;9:12.01;42:1.69 39:8.02;9:-4.19;33:-3.25;37:11.42;35:10.9;21:-2.02 null null null C[NH2+][C@@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)CO)O[C@H]1[C@H](O[C@@H]2[C@@H](NC(=[NH2+])N)[C@H](O)[C@H]([C@@H]([C@H]2O)OP(=O)([O-])[O-])NC(=[NH2+])N)O[C@H]([C@]1(O)C=O)C BWVNOTYEDMJNDA-TWBNDLJKSA-O 16479;15121;26786;9286;57787 InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1 C01138 CPD-529 cpd00839 MNXM16900 alpha-D-Glucosyl-protein alpha-D-Glucosyl-protein C6H11O6R 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C01140 cpd00840 MNXM1865 36dahx L-beta-Lysine C6H15N2O2 147 ModelSEED 1 1 0 null 0 -84.04 0.559228 6:4.25 5:10.71;10:10.04 null null null [NH3+]CCC[C@@H](CC(=O)[O-])[NH3+] QKEWQOJCHPFEAF-YFKPBYRVSA-O HMDB12114 15613;10885;18564;206;57434 InChI=1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1 C01142 36dahx CPD-233 cpd00841 MNXM689 5dpmev 5-diphosphomevalonate C6H11O10P2 305 ModelSEED -3 1 0 null 0 -578.27 0.488289 4:2.51;10:7.27;15:15.05;17:4.16;9:1.73 15:-2.86 null null null [O-]C(=O)C[C@@](CCOP(=O)(OP(=O)(O)[O-])[O-])(O)C SIGQQUBJQXSAMW-ZCFIWIBFSA-J HMDB01090 191403 15899;10989;18674;332;57557 InChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/p-4/t6-/m1/s1 C01143 5dpmev CPD-641 cpd00842 MNXM446 3hbycoa (S)-3-Hydroxybutyryl-CoA C25H38N7O18P3S 850 ModelSEED -4 1 0 null 0 -820.63 3.56957 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null C[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O QHHKKMYHDBRONY-VKBDFPRVSA-J HMDB62259 77251 15453;11048;18749;394;39978;57316 InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,14+,18+,19+,20-,24+/m0/s1 C01144 3hbcoa;3hbycoa S-3-HYDROXYBUTANOYL-COA cpd00843 MNXM475 2h3opp Tartronate semialdehyde C3H3O4 103 ModelSEED -1 1 0 null 0 -149.92 0.280182 5:3.04;4:12.9 7:-7.78;4:-4.28 null null null O=C[CH](C(=O)[O-])O QWBAFPFNGRFSFB-UHFFFAOYSA-M HMDB06938;HMDB06781 16992;1123;11583;15194;19605;57978 InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h1-2,5H,(H,6,7)/p-1 C01146 2h3opp;2h3oppan;hop TARTRONATE-S-ALD cpd00844 MNXM1523 2-Hydroxycyclohexan-1-one 2-Hydroxycyclohexan-1-one C6H10O2 114 ModelSEED 0 1 0 null 0 -54.04 1.06016 4:13.6;5:18.84 6:-7.94;4:-3.41 null null null O[CH]1CCCCC1=O ODZTXUXIYGJLMC-UHFFFAOYSA-N 17878;1152;11595;19634 InChI=1S/C6H10O2/c7-5-3-1-2-4-6(5)8/h5,7H,1-4H2 C01147 2-HYDROXYCYCLOHEXAN-1-ONE cpd00845 MNXM940 4-Trimethylammoniobutanal 4-Trimethylammoniobutanal C7H16NO 130 ModelSEED 1 1 0 null 0 24.91 1.98194 7:14.36 9:-6.95 null null null O=CCCC[N+](C)(C)C OITBLCDWXSXNCN-UHFFFAOYSA-N HMDB01345 31311 18020;12046;1940;20483 InChI=1S/C7H16NO/c1-8(2,3)6-4-5-7-9/h7H,4-6H2,1-3H3/q+1 C01149 4-TRIMETHYLAMMONIOBUTANAL cpd00846 MNXM37837 5'-Phosphomononucleotides 5'-Phosphomononucleotides C5H9O7PR 213 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd00847 MNXM881 r15bp Ribose 1,5-bisphosphate C5H10O11P2 308 ModelSEED -2 1 0 null 0 -606.62 1.31622 4:6.33;17:6.96;12:14.21;3:1.31;10:12.75;16:1.96 10:-3.74;12:-3.51;8:-4.13 null null null O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@@H]([C@@H]1O)OP(=O)([O-])[O-] AAAFZMYJJHWUPN-TXICZTDVSA-J HMDB11688 17994;13012;21079;4234;58345;68688;68819 InChI=1S/C5H12O11P2/c6-3-2(1-14-17(8,9)10)15-5(4(3)7)16-18(11,12)13/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/p-4/t2-,3-,4-,5-/m1/s1 C01151 r15bp RIBOSE-15-BISPHOSPHATE cpd00848 MNXM722872 NPmehis 1-Methylhistidine C7H11N3O2 169 ModelSEED 0 1 0 null 0 -33.36 1.17939 11:1.96 10:9.43;8:6.46 null null null [O-]C(=O)[C@@H]([NH3+])Cc1cncn1C BRMWTNUJHUMWMS-UHFFFAOYSA-N HMDB00001;HMDB04935;HMDB06703;HMDB06704;HMDB00479 133608;133609;27596;19854;21445;7067;50599;18846;50597;70958;70959 InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12) C01152 NPmehis CPD-1823 cpd00849 MNXM2423 Quercetin 3,3'-bissulfate Quercetin 3,3'-bissulfate C15H8O13S2 460 ModelSEED -2 1 0 null 0 -414.78 2.88926 17:-2.34;23:11.05;24:9.24;28:-3.03;25:7.07 11:-8.7;25:-7.05;24:-4.87;23:-3.85 null null null [O-]c1cc(O)c2c(c1)oc(c(c2=O)OS(=O)(=O)[O-])c1ccc(c(c1)OS(=O)(=O)[O-])O CVENNDDRCHLONB-UHFFFAOYSA-K 17875;14993;26474;8698;58305 InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-8(17)10(3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/p-3 C01155 QUERCETIN-33-BISSULFATE cpd00850 MNXM3348 Quercetin 3,4'-bissulfate Quercetin 3,4'-bissulfate C15H8O13S2 460 ModelSEED -2 1 0 null 0 -414.78 2.88926 30:9.68;23:11.06;17:-2.36;25:7.07;27:-2.99 11:-8.7;30:-4.45;25:-7.05;23:-3.85 null null null [O-]c1cc(O)c2c(c1)oc(c(c2=O)OS(=O)(=O)[O-])c1ccc(c(c1)O)OS(=O)(=O)[O-] MUUFJLJGMRBUTO-UHFFFAOYSA-K 18030;14994;26476;8700;58353 InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-10(8(17)3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/p-3 C01156 QUERCETIN-34-BISSULFATE cpd00851 MNXM87584 4hpro-LT trans-4-Hydroxy-L-proline C5H9NO3 130 ModelSEED 0 1 0 null 0 -102.38 0.861325 9:14.96;7:1.64 3:10.62;9:-2.82 null null null [O-]C(=O)[C@@H]1C[C@H](C[NH2+]1)O PMMYEEVYMWASQN-DMTCNVIQSA-N HMDB00725;HMDB36576 18095;10714;12864;27060;43172;43210;43227;43318;49360;20392;27992;10713;27059;58375;62978;63137 InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 C01157;C03651 4hpro_LT 4-HYDROXY-L-PROLINE;CPD-17742 cpd00852 MNXM1098 beta-Glucogallin beta-Glucogallin C13H16O10 332 ModelSEED 0 1 0 null 0 -340.47 2.15627 11:14.62;14:13.77;23:7.32;21:11.4;22:13.26;7:12.61 7:-3.74;21:-5.9;11:-3.51;2:-4.12;14:-3.49;15:-2.9 null null null OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O GDVRUDXLQBVIKP-HQHREHCSSA-N HMDB38728 15834;11210;11217;11255;18984;655 InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9-,10+,11-,13+/m1/s1 C01158 1-O-GALLOYL-BETA-D-GLUCOSE cpd00853 MNXM892 23dpg DPG C3H5O10P2 263 ModelSEED -3 1 0 null 0 -584.4 0.380214 4:6.52;14:7.13;9:3.53;13:2.01;3:1.4 null null null [O-]C(=O)[C@H](OP(=O)([O-])[O-])COP(=O)([O-])[O-] XOHUEYCVLUUEJJ-UWTATZPHSA-I HMDB01294 6798337 17720;11417;19306;872;19324;28907;19307;19325;41885;873;58248 InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/p-5/t2-/m1/s1 C01159;C03339 23dpg 23-DIPHOSPHOGLYCERATE cpd00854 MNXM645 34dhpha Homoprotocatechuate C8H7O4 167 ModelSEED -1 1 0 null 0 -128.84 1.07086 10:3.61;9:8.74;12:12.5 12:-6.29;9:-6.3 null null null [O-]C(=O)Cc1ccc(c(c1)O)O CFFZDZCDUFSOFZ-UHFFFAOYSA-M HMDB01336 17612;11696;11697;19889;41941;1386;41936 InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1 C01161 34dhpacet;34dhpha CPD-782 cpd00855 MNXM2327 beta-Pyrazol-1-ylalanine beta-Pyrazol-1-ylalanine C6H9N3O2 155 ModelSEED 0 1 0 null 0 -32.95 1.2951 10:1.25 9:8.84;4:3.08 null null null [O-]C(=O)[C@H](Cn1cccn1)[NH3+] PIGOPELHGLPKLL-YFKPBYRVSA-N 16357;11739;1440;19942;57747 InChI=1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/t5-/m0/s1 C01162 CPD-670 cpd00856 MNXM1134 3cmuc 3-Carboxy-cis,cis-muconate C7H3O6 183 ModelSEED -3 1 0 null 0 -204.67 1.21949 10:3.9;12:4.53;7:3.27 null null null [O-]C(=O)/C=C\C(=C/C(=O)[O-])\C(=O)[O-] KJOVGYUGXHIVAY-BXTBVDPRSA-K 15749;11766;11767;12801;1468;19976;57496 InChI=1S/C7H6O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1-3H,(H,8,9)(H,10,11)(H,12,13)/p-3/b2-1-,4-3+ C01163 CCbuttc CPD-245 cpd00857 MNXM710 Provitamin D3 Provitamin D3 C27H44O 384 ModelSEED 0 1 0 null 0 30.13 6.8189 25:18.27 25:-1.37 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC=C2[C@]1(C)CC[C@@H](C2)O)C)C UCTLRSWJYQTBFZ-DDPQNLDTSA-N HMDB00032 209763;6807057 17759;13981;23181;3658 InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1 C01164 CPD-4187 cpd00858 MNXM245 glu5sa L-Glutamate5-semialdehyde C5H9NO3 131 ModelSEED 0 1 0 null 0 -111.43 0.363149 7:14.18;5:2.12 4:9.31;9:-7 null null null O=CCC[C@@H](C(=O)[O-])[NH3+] KABXUUFDPUOJMW-BYPYZUCNSA-N HMDB02104 31339 17232;13109;21302;6225;58066 InChI=1S/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1 C01165 glu5sa L-GLUTAMATE_GAMMA-SEMIALDEHYDE cpd00859 MNXM2276 psd5p Pseudouridine 5'-phosphate C9H11N2O9P 323 ModelSEED -2 1 0 null 0 -410.45 1.97197 20:6.77;10:9.36;14:13.71;9:14.56;12:13.01;19:1.78 3:-3.4;9:-3.5;14:-3.5;10:-5.71;12:-0.48 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1c1c[n-]c(nc1=O)O)COP(=O)([O-])[O-] MOBMOJGXNHLLIR-GBNDHIKLSA-L HMDB01271 6788291 18116;14965;26365;8611;58380 InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/p-2/t4-,5-,6-,7+/m1/s1 C01168 PSEUDOURIDINE-5-P cpd00860 MNXM3710 sdhlam S-Succinyldihydrolipoamide C12H20NO4S2 306 ModelSEED -1 1 0 null 0 -137.394 1.43253 7:16.51;9:10.06;17:4.22 9:-9.68;18:-6.06;7:-0.88 null null null S[CH](CCSC(=O)CCC(=O)[O-])CCCCC(=O)N KWKBJWYJJBQOAE-UHFFFAOYSA-M HMDB01177;HMDB01012 17432;12751;22073;8971 InChI=1S/C12H21NO4S2/c13-10(14)4-2-1-3-9(18)7-8-19-12(17)6-5-11(15)16/h9,18H,1-8H2,(H2,13,14)(H,15,16)/p-1 C01169 HC00695;sdhlam CPD0-341 cpd00861 MNXM722740 uacmam UDP-N-acetyl-D-mannosamine C17H25N3O17P2 605 ModelSEED -2 1 0 null 0 -756.9 3.23624 20:2.48;10:9.4;33:14.14;36:13.38;9:12.8;24:1.69 9:-3.6;14:-3.51;10:-5.7;30:-4.19;36:-3.49;33:-3.38 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[C@H]([C@H]([C@@H]1O)O)NC(=O)C LFTYTUAZOPRMMI-ZYQOOJPVSA-L HMDB13112 16287;13457;13474;22116;9824;57715;68623;68678 InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10+,11-,12-,13-,14-,15-,16-/m1/s1 C01170 uacmam UDP-MANNAC cpd00862 MNXM2970 alpha-D-Hexose 1-phosphate alpha-D-Hexose 1-phosphate C6H12O9P 259 ModelSEED -1 1 0 null 0 -430.78 1.50566 13:6.52;12:1.48;16:15.2;11:14.6;7:12.66;15:13.54 7:-3.74;11:-3.51;15:-3.49;16:-2.9;2:-4.13 null null null OC[CH]1O[C@H](OP(=O)([O-])[O-])[CH]([CH]([CH]1O)O)O 16326;10255;12326;22398;57734 C01171 Alpha-Hexose-1-Phosphates cpd00863 MNXM508 g6p-B beta-D-Glucose 6-phosphate C6H11O9P 259 ModelSEED -2 1 0 null 0 -430.78 1.50566 4:6.77;14:15.07;16:13.92;11:13.03;15:11.61;3:1.78 16:-3.73;14:-3.51;15:-4.26;9:-4.09;11:-3.49 null null null O[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H]([C@@H]([C@H]1O)O)O NBSCHQHZLSJFNQ-VFUOTHLCSA-L HMDB03498 17719;10399;12375;22797;41041;42755;58247 InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6-/m1/s1 C01172 g6p_B GLC-6-P cpd00864 MNXM3321 1,3,8-Naphthalenertriol 1,3,8-Naphthalenertriol C10H8O3 176 ModelSEED 0 1 0 null 0 -79.049 2.22846 13:10.81;10:9.7;8:8.27 13:-6.04;8:-6.19;10:-5.65 null null null Oc1cc(O)c2c(c1)cccc2O USWUTUCXLQBQCG-UHFFFAOYSA-N 18393;11161;18907;517 InChI=1S/C10H8O3/c11-7-4-6-2-1-3-8(12)10(6)9(13)5-7/h1-5,11-13H C01173 cpd00865 MNXM1304 1-O-Sinapoyl-beta-D-glucose 1-O-Sinapoyl-beta-D-glucose C17H22O10 386 ModelSEED 0 1 0 null 0 -290.39 2.32199 25:13.53;8:9.29;27:12.65;24:15.19;26:14.6 8:-5.42;27:-3.74;26:-3.51;25:-3.49;18:-4.11;24:-2.9 null null null OC[C@H]1O[C@@H](OC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O XRKBRPFTFKKHEF-DGDBGZAXSA-N 16546;11218;11219;18986;45550;657;658 InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1 C01175 1-O-SINAPOYL-BETA-D-GLUCOSE cpd00866 MNXM347 17alpha-Hydroxyprogesterone 17alpha-Hydroxyprogesterone C21H30O3 330 ModelSEED 0 1 0 null 0 -54.71 6.88796 18:12.84;21:17.6 18:-3.74;24:-4.82;22:-7.96 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C DBPWSSGDRRHUNT-CEGNMAFCSA-N HMDB00374 17252;11339;11340;19173;790 InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 C01176 17-ALPHA-HYDROXYPROGESTERONE cpd00867 MNXM646 mi1p-D Inositol 1-phosphate C6H11O9P 259 ModelSEED -2 1 0 null 0 -432.46 1.44976 15:13.98;10:13.32;3:1.72;14:12.72;4:6.72;16:14.74 10:-3.5;12:-3.5;16:-3.49;15:-3.49;14:-3.49 null null null O[C@H]1[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O INAPMGSXUVUWAF-UOTPTPDRSA-L 870330 18297;11220;11354;12828;12895;19207;43432;818;58433 InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4-,5-,6-/m1/s1 C01177 mi1p__D D-MYO-INOSITOL-1-MONOPHOSPHATE cpd00868 MNXM153 34hpp p-hydroxyphenylpyruvate C9H7O4 179 ModelSEED -1 1 0 null 0 -115.3 0.90349 13:9.5;5:2.91;3:16.85 4:-9.76;13:-5.96 null null null O=C(C(=O)[O-])Cc1ccc(cc1)O KKADPXVIOXHVKN-UHFFFAOYSA-M HMDB00707 31365 15999;1431;20426;42422;36242;11725;11727;12016;20425;594665 InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)/p-1 C01179 34hpp P-HYDROXY-PHENYLPYRUVATE cpd00869 MNXM276 2kmb 4-methylthio 2-oxobutyrate C5H7O3S 147 ModelSEED -1 1 0 null 0 -100.68 0.817635 5:3.3;3:19.82 4:-9.67 null null null [O-]C(=O)C(=O)CCSC SXFSQZDSUWACKX-UHFFFAOYSA-M HMDB01553;HMDB13210 1237122 16723;12029;20451;63388;33574;1902;22458;43720 InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1 C01180 2kmb;4met2obut CPD-479 cpd00870 MNXM626 gbbtn gamma-butyrobetaine C7H15NO2 145 ModelSEED 0 1 0 null 0 -27.79 1.97826 9:4.46 null null null [O-]C(=O)CCC[N+](C)(C)C JHPNVNIEXXLNTR-UHFFFAOYSA-N HMDB01161;HMDB06831 31369 16244;12047;20484;1941 InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3 C01181 4tmeabutn;gbbtn GAMMA-BUTYROBETAINE cpd00871 MNXM1276 rb15bp D-Ribulose 1,5-bisphosphate C5H8O11P2 308 ModelSEED -4 1 0 null 0 -606 0.567009 11:14.46;17:6.45;4:7.05;8:12.18;3:2.06;16:1.45 11:-3.81 null null null O[C@@H](C(=O)COP(=O)([O-])[O-])[C@@H](COP(=O)([O-])[O-])O YAHZABJORDUQGO-NQXXGFSBSA-J 16710;13017;21087;4242;45480;57870 InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/p-4/t3-,5-/m1/s1 C01182 rb15bp D-RIBULOSE-15-P2 cpd00872 MNXM2260 N,N-Dimethylaniline N-oxide N,N-Dimethylaniline N-oxide C8H11NO 137 ModelSEED 0 1 0 null 0 10000000 10000000 9:4.64 null null null CN(=O)(c1ccccc1)C LKQUDAOAMBKKQW-UHFFFAOYSA-N HMDB01466 17735;12424;21453;7075 InChI=1S/C8H11NO/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3 C01183 NN-DIMETHYLANILINE-N-OXIDE cpd00873 MNXM194 nicrnt Nicotinate ribonucleotide C11H12NO9P 334 ModelSEED -2 1 0 null 0 -380.18 1.94876 21:6.77;9:12.26;13:14.06;20:1.74;17:2.8 9:-3.98;3:-4.83;13:-3.55 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1[n+]1cccc(c1)C(=O)[O-])COP(=O)([O-])[O-] JOUIQRNQJGXQDC-ZYUZMQFOSA-L HMDB59646 197220;200492;8938083 15763;12398;14651;14652;25532;7561;57502 InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p-2/t7-,8-,9-,10-/m1/s1 C01185 nicrnt NICOTINATE_NUCLEOTIDE cpd00874 MNXM1960 (3S,5S)-3,5-Diaminocaproate (3S,5S)-3,5-Diaminocaproate C6H15N2O2 147 ModelSEED 1 1 0 null 0 -85.85 0.549852 9:4.25 5:10.75;7:8.99 null null null [O-]C(=O)C[C@H](C[C@@H]([NH3+])C)[NH3+] NGDLSXMSQYUVSJ-WHFBIAKZSA-O HMDB12115 15616;10894;13065;18574;220;21282;57436 InChI=1S/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1/t4-,5-/m0/s1 C01186 CPD-1067 cpd00875 MNXM989 kdo KDO C8H13O8 237 ModelSEED -1 1 0 null 0 -292.98 0.938344 10:12.9;15:2.9;4:15.39;6:14.08;7:13.56;8:14.67 4:-3.47;8:-3.16;6:-3.49;14:-9.71;12:-2.9;10:-3.36 null null null OC[C@H]([C@H]([C@@H]([C@@H](CC(=O)C(=O)[O-])O)O)O)O KYQCXUMVJGMDNG-SHUUEZRQSA-M 11791;16064;11787;11789;20005;58643;59447;32817;1493;20007;65335 InChI=1S/C8H14O8/c9-2-5(12)7(14)6(13)3(10)1-4(11)8(15)16/h3,5-7,9-10,12-14H,1-2H2,(H,15,16)/p-1/t3-,5-,6-,7-/m1/s1 C01187 cpd00876 MNXM396 3hmp 3-Hydroxyisobutyrate C4H7O3 103 ModelSEED -1 1 0 null 0 -121.55 0.266825 5:4.37;7:15.53 7:-2.65 null null null [O-]C(=O)[CH](CO)C DBXBTMSZEOQQDU-UHFFFAOYSA-M HMDB62640 573404 11805;18064;1516 InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1 C01188 3hmp 3-HYDROXY-ISOBUTYRATE cpd00877 MNXM810 Lathosterol Lathosterol C27H46O 386 ModelSEED 0 1 0 null 0 15.57 6.9016 25:18.36 25:-1.33 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C)C IZVFFXVYBHFIHY-SKCNUYALSA-N HMDB01170 6807054 17168;12169;20643;2138 InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1 C01189 CPD-4186 cpd00878 MNXM146539 Glucocerebroside Glucocerebroside C25H46NO8R 489 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O HMDB00140 1605592;1660674;1861764;1861782 18368;12971;24260;5422;36500 C01190 gluside_cho Glucosyl-ceramides cpd00879 MNXM1061 Palmitoylglycerone phosphate Palmitoylglycerone phosphate C19H36O7P 407 ModelSEED -1 1 0 null 0 -335.43 1.49034 17:6.73;9:15.72;16:1.73 10:-8.52;4:-7.03 null null null CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-] MLWXSIMRTQAWHY-UHFFFAOYSA-L HMDB62190 390419 17868;14733;19079;7900;58303 InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h2-17H2,1H3,(H2,22,23,24)/p-2 C01192 PALMITOYLGLYCERONE-PHOSPHATE cpd00880 MNXM1165 1-Phospho-alpha-D-glucuronate 1-Phospho-alpha-D-glucuronate C6H8O10P 272 ModelSEED -3 1 0 null 0 -474 1.46986 11:14.96;13:6.61;7:12.68;12:1.47;16:3.31;15:13.63 7:-3.74;15:-3.54;2:-4.4;11:-3.52 null null null O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@H]1O)C(=O)[O-])OP(=O)([O-])[O-] AIQDYKMWENWVQJ-QIUUJYRFSA-K HMDB03976;HMDB06329 16787;11294;19090;681;28547;21014;4179;35145;57897 InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-3/t1-,2-,3+,4-,6+/m0/s1 C05385 glcur1p CPD-510 cpd00881 MNXM890 34dhcinm Caffeate C9H7O4 179 ModelSEED -1 1 0 null 0 -111.23 1.26745 12:3.64;7:12.48;8:8.69 7:-6.28;8:-6.3 null null null [O-]C(=O)/C=C/c1ccc(c(c1)O)O QAIPRVGONGVQAS-DUXPYHPUSA-M HMDB03501;HMDB06494 16433;11691;11692;12870;1379;19877;41964;36281;57770 InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1/b4-2+ C01197;C01481 34dhcinm CPD-676 cpd00882 MNXM1133 Melilotate Melilotate C9H9O3 165 ModelSEED -1 1 0 null 0 -87.74 0.879507 11:4.22;6:9.37 6:-6 null null null [O-]C(=O)CCc1ccccc1O CJBDUOMQLFKVQC-UHFFFAOYSA-M HMDB33752 16104;1422;19921;19922;46957;11719;14578 InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)/p-1 C01198 MELILOTATE cpd00883 MNXM2701 N-Acylneuraminate 9-phosphate N-Acylneuraminate 9-phosphate C10H15NO12PR 373 ModelSEED -2 1 0 null 0 10000000 10000000 null null null *C(=O)N[C@@H]1[C@@H](O)CC(O[C@H]1[C@@H]([C@@H](COP(=O)([O-])[O-])O)O)(O)C(=O)[O-] 15840;12486;12585;21661;7241;57537 C01200 CPD-624 cpd00884 MNXM3308 N(omega)-(ADP-D-ribosyl)-L-arginine N(omega)-(ADP-D-ribosyl)-L-arginine C21H34N9O15P2 714 ModelSEED -1 1 0 null 0 -609.78 4.18301 46:1.6;26:2.12;22:2.66 38:-1.22;45:9.16;9:-3.49;15:3.94;39:11.23 null null null [O-]C(=O)[C@H](CCCNC(=[NH2+])N[C@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[O-])[NH3+] IWVSYNGKNZFSSA-PTDVUUCPSA-M 15827;12633;25684;7364;60267;71480 InChI=1S/C21H35N9O15P2/c22-8(20(35)36)2-1-3-25-21(24)29-18-14(33)12(31)9(43-18)4-41-46(37,38)45-47(39,40)42-5-10-13(32)15(34)19(44-10)30-7-28-11-16(23)26-6-27-17(11)30/h6-10,12-15,18-19,31-34H,1-5,22H2,(H,35,36)(H,37,38)(H,39,40)(H2,23,26,27)(H3,24,25,29)/p-1/t8-,9+,10+,12+,13+,14+,15+,18-,19+/m0/s1 C01201 CPD-10699 cpd00885 MNXM491 inoshp Phytate C6H12O24P6 654 ModelSEED -6 1 0 null 0 -1494.96 1.60926 27:2.33;1:6.55;9:6.12;16:1.9;8:1.55;5:1.12 null null null [O-]P(=O)(O[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]([C@@H]([C@@H]1OP(=O)(O)O)OP(=O)([O-])[O-])OP(=O)(O)O)[O-] IMQLKJBTEOYOSI-GPIVLXJGSA-B HMDB03502;HMDB60271 1629770;2023929;2024018 17401;10603;11366;12829;12832;19200;58130 InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-12/t1-,2-,3-,4+,5-,6- C01204 inoshp;minohp MI-HEXAKISPHOSPHATE cpd00886 MNXM786 D-3-Amino-isobutanoate D-3-Amino-isobutanoate C4H9NO2 103 ModelSEED 0 1 0 null 0 -86.3 0.306163 5:4.17 7:10.32 null null null [O-]C(=O)[C@@H](C[NH3+])C QCHPKSFMDHPSNR-GSVOUGTGSA-N HMDB02299 73619;909779 16320;10981;18661;320;49097;57731 InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 C01205 3aib CPD-471 cpd00887 MNXM162900 3-(3,4-Dihydroxyphenyl)lactate 3-(3,4-Dihydroxyphenyl)lactate C9H9O5 197 ModelSEED -1 1 0 null 0 -165.26 1.11782 4:8.73;12:14.24;6:12.49;13:3.26 6:-6.29;12:-3.72;4:-6.3 null null null [O-]C(=O)[CH](Cc1ccc(c(c1)O)O)O PAFLSMZLRSPALU-UHFFFAOYSA-M HMDB03503 17807;11720;1423;19925;58279 InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/p-1 C01207 3-34-DIHYDROXYPHENYLLACTATE cpd00888 MNXM1491 N-Methylethanolamine phosphate N-Methylethanolamine phosphate C3H9NO4P 155 ModelSEED -1 1 0 null 0 -248.46 0.937015 4:1.76;5:6.75 8:9.32 null null null [O-]P(=O)(OCC[NH2+]C)[O-] HZDCAHRLLXEQFY-UHFFFAOYSA-M HMDB60173 16463;12608;21764;7314;57781 InChI=1S/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)/p-1 C01210 HC00718 CPD-406 cpd00889 MNXM722766 5-Hydroxylysine 5-Hydroxylysine C6H15N2O3 163 ModelSEED 1 1 0 null 0 -122.08 0.587262 null null null *NC(=O)[C@@H](NC(=O)*)CC[C@H](C[NH3+])O YSMODUONRAFBET-UHNVWZDZSA-O HMDB00450;HMDB06827;HMDB62570 6788606 133574;18040;12132;20576;43764;58357;60175;339899;62979 InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5+/m1/s1 C16741 hlys 5-HYDROXY-L-LYSINE;CPD-14226 cpd00890 MNXM1953 uama UDP-N-acetylmuramoyl-L-alanine C23H33N4O20P2 747 ModelSEED -3 1 0 null 0 -851.04 3.52681 25:2.38;45:9.4;42:12.86;36:3.1;16:13.5;14:1.67 42:-3.6;40:-3.51;45:-5.7;16:-3.49;27:-4.79 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)N[C@H](C(=O)[O-])C)C)NC(=O)C NTMMCWJNQNKACG-KBKUWGQMSA-K 16932;13459;13478;22123;9830;57953;83898;84726 InChI=1S/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/p-3/t8-,9+,11+,12+,14+,15+,16+,17+,18+,20+,22+/m0/s1 C01212 uama CPD0-1456 cpd00891 MNXM608 mmcoa-R L-methylmalonyl-CoA C25H35N7O19P3S 863 ModelSEED -5 1 0 null 0 -863.85 3.54606 30:2.6;26:2.01;21:1.46;54:3.6;22:6.72 17:4.19;9:-3.48;8:-9.18 null null null O=C(NCCSC(=O)[C@@H](C(=O)[O-])C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O MZFOKIKEPGUZEN-AGCMQPJKSA-I HMDB02255 71009 15465;10976;18654;313;57326 InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t12-,13-,16-,17-,18+,22-/m1/s1 C01213 mmcoa__R METHYL-MALONYL-COA cpd00892 MNXM2170 scyllo-Inosamine scyllo-Inosamine C6H14NO5 180 ModelSEED 1 1 0 null 0 -184.71 1.45428 8:14.17;6:12.82;12:14.87;11:15.55;10:13.49 4:8.29;12:-3.49;11:-3.48;10:-3.48;8:-3.36;6:-3.36 null null null O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)[NH3+])O JXAOTICXQLILTC-CDRYSYESSA-O 16181;11248;11249;19021;606;57671 InChI=1S/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/p+1/t1-,2-,3+,4+,5-,6- C01214 CPD-1105 cpd00893 MNXM1520 2-(Acetamidomethylene)succinate 2-(Acetamidomethylene)succinate C7H7NO5 185 ModelSEED -2 1 0 null 0 -173.48 0.871208 7:3.04;5:14.15;10:4.13 5:-2.85 null null null CC(=O)N/C=C(\C(=O)[O-])/CC(=O)[O-] CPBSBMPDIRRVGP-HYXAFXHYSA-L 16253;11473;19413;970;57698 InChI=1S/C7H9NO5/c1-4(9)8-3-5(7(12)13)2-6(10)11/h3H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-2/b5-3- C01215 CPD-565 cpd00894 MNXM1627 2dh3dgal 2-Dehydro-3-deoxy-D-galactonate C6H9O6 177 ModelSEED -1 1 0 null 0 -220.14 0.587848 2:14.3;11:2.91;10:16;4:13.48;7:14.94 7:-3.34;4:-3.15;9:-9.71;10:-2.9 null null null [O-]C(=O)C(=O)C[C@H]([C@@H](CO)O)O WPAMZTWLKIDIOP-NQXXGFSBSA-M 17028;1056;11547;19527;57989 InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/p-1/t3-,5-/m1/s1 C01216 2dh3dgal 2-DEHYDRO-3-DEOXY-D-GALACTONATE cpd00895 MNXM668 h4mpt H4MPT C30H42N6O16P 773 ModelSEED -3 1 0 null 0 -544.24 3.41429 8:10.81;36:12.74;48:2.92;38:14.21;51:3.67;42:1.75 36:-3.74;38:-3.51;14:4.97;8:-3.08;6:4.41 null null null [O-]C(=O)CC[C@@H](C(=O)[O-])OP(=O)(OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)OC[C@H]([C@H]([C@H](Cc1ccc(cc1)N[C@@H]([C@@H]1Nc2c(N[C@H]1C)nc([nH]c2=O)N)C)O)O)O)[O-] SCBIBGUJSMHIAI-LHIIQLEZSA-K HMDB60403 17321;12076;1992;58103 InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/p-3/t12-,13+,16+,17-,18+,19-,21+,23+,24-,25-,29+/m1/s1 C01217 h4mpt THMPT cpd00896 MNXM1218 6p2dglcn 6-Phospho-2-dehydro-D-gluconate C6H9O10P 272 ModelSEED -2 1 0 null 0 -470.68 0.681737 4:6.86;16:2.82;13:13.92;10:12.21;11:15.15;3:1.73 13:-3.87;9:-3.38;11:-3.52 null null null O[C@@H]([C@H]([C@@H](C(=O)C(=O)[O-])O)O)COP(=O)([O-])[O-] ZKUSPPOKDDRMIU-JJYYJPOSSA-K 15865;12228;20750;2229 InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-4,7-9H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3-,4+/m1/s1 C01218 6p2dhglcn CPD-339 cpd00897 MNXM1370 CDP-4-dehydro-6-deoxy-D-glucose CDP-4-dehydro-6-deoxy-D-glucose C15H21N3O15P2 545 ModelSEED -2 1 0 null 0 -667.37 2.99814 30:13.75;9:12.9;20:2.36;29:10.55;24:1.64;14:14.43 33:-3.84;9:-3.6;14:-3.51;10:3.19;30:-3.77 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2O[C@H](C)C(=O)[C@@H]([C@H]2O)O)[O-])[O-])O[C@H]([C@@H]1O)n1ccc(nc1=O)N PUBYMNIINUUJLL-JOCQNMFKSA-L 17494;13262;20863;3264;58166 InChI=1S/C15H23N3O15P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)18-3-2-7(16)17-15(18)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H2,16,17,24)/p-2/t5-,6-,9-,10+,11-,12-,13-,14?/m1/s1 C01219 cdp4dh6doglc CPD-658 cpd00898 MNXM1354 Inositol 1,4-bisphosphate Inositol 1,4-bisphosphate C6H12O12P2 338 ModelSEED -2 1 0 null 0 -644.96 1.42645 18:2.02;10:12.82;4:6.42;3:1.42;12:13.41;19:7.02 10:-3.51;12:-3.51;15:-3.51;14:-3.51 null null null O[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@H]([C@@H]([C@@H]1O)OP(=O)([O-])[O-])O PELZSPZCXGTUMR-RTPHHQFDSA-J HMDB00968 1629739 17816;11353;12827;19193;39760;812;58282 InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3-,4+,5+,6+/m1/s1 C01220 INOSITOL-1-4-BISPHOSPHATE cpd00899 MNXM2517 Dihydrostreptomycin 6-phosphate Dihydrostreptomycin 6-phosphate C21H44N7O15P 665 ModelSEED 2 1 0 null 0 -576 4.91208 9:12.59;39:6.67;38:1.69 19:8.12;42:11.52;22:-2.52;35:10.94;33:-4.75;9:-3.87 null null null C[NH2+][C@@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)CO)O[C@H]1[C@H](O[C@@H]2[C@@H](NC(=[NH2+])N)[C@H](O)[C@H]([C@@H]([C@H]2O)OP(=O)([O-])[O-])NC(=[NH2+])N)O[C@H]([C@]1(O)CO)C DCRWHJGCOKPJBN-TWBNDLJKSA-O 16505;14163;23772;4590;57797 InChI=1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1 C01221 DIHYDROSTREPTOMYCIN-6-PHOSPHATE cpd00900 MNXM516 gdpddman GDP-4-dehydro-D-rhamnose C16H21N5O15P2 585 ModelSEED -2 1 0 null 0 -630.29 3.58188 15:10.15;23:2.35;27:1.66;33:13.82;14:13.05;36:12.31 9:3.01;36:-3.84;14:-3.66;15:-4.25;33:-3.77;6:-1.18 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2O[C@H](C)C(=O)[C@@H]([C@@H]2O)O)[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O PNHLMHWWFOPQLK-BKUUWRAGSA-L 6787618 16955;13329;21153;5214;57964 InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5-,8-,9+,10-,11+,14-,15-/m1/s1 C01222 gdpddman GDP-4-DEHYDRO-6-DEOXY-D-MANNOSE cpd00901 MNXM61718 Methyl 2-diazoacetamidohexonate Methyl 2-diazoacetamidohexonate C9H16N3O3 214 ModelSEED 1 1 0 null 0 10000000 10000000 2:8.72 8:-7.24 null null null CCCC[C@@H](C(=O)OC)[N-]C(=O)C[N+]#N OZHCMJTXDLRZPF-ZETCQYMHSA-N 6851 InChI=1S/C9H15N3O3/c1-3-4-5-7(9(14)15-2)12-8(13)6-11-10/h7H,3-6H2,1-2H3/t7-/m0/s1 C01223 cpd00902 MNXM1517 g3pi sn-glycero-3-Phospho-1-inositol C9H18O11P 333 ModelSEED -1 1 0 null 0 -487.14 1.64427 16:14.75;11:12.69;12:13.76;6:13.26;14:1.83;8:14.2 20:-3.22;6:-3.5;11:-3.49;16:-3.49;12:-3.49;21:-2.89 null null null OC[C@H](COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)[O-])O BMVUIWJCUQSHLZ-UJGXJMNGSA-M HMDB11649 6813734 18321;10645;11200;26695;58444;64715 InChI=1S/C9H19O11P/c10-1-3(11)2-19-21(17,18)20-9-7(15)5(13)4(12)6(14)8(9)16/h3-16H,1-2H2,(H,17,18)/p-1/t3-,4-,5-,6+,7-,8-,9-/m1/s1 C01225 g3pi CPD-541 cpd00903 MNXM1507 12-OPDA 12-OPDA C18H27O3 291 ModelSEED -1 1 0 null 0 -51.62 1.2473 20:4.78 9:-4.93 null null null CC/C=C\C[C@H]1[C@@H](CCCCCCCC(=O)[O-])C=CC1=O PMTMAFAPLCGXGK-JMTMCXQRSA-M 15560;10825;148;19141;19142;57411 InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m0/s1 C01226 cpd00904 MNXM375 DHA DHA C19H28O2 288 ModelSEED 0 1 0 null 0 -23.44 6.86766 21:18.2;16:19.96 21:-1.4;19:-7.48 null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1)C FMGSKLZLMKYGDP-USOAJAOKSA-N HMDB00077 1609650;176626 28689;11911;1723;20246;40738;86953;93823 InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 C01227 dhea 3-BETA-HYDROXYANDROST-5-EN-17-ONE cpd00905 MNXM1189 gdpdp Guanosine 3',5'-bis(diphosphate) C10H12N5O17P4 599 ModelSEED -5 1 0 null 0 -936.8 2.75639 30:6.82;35:7.42;28:2.32;31:1.9;34:2.8;23:1.43 8:0.12;17:-4.25 null null null O[C@@H]1[C@H](OP(=O)(OP(=O)(O)[O-])[O-])[C@H](O[C@H]1n1cnc2c1nc(N)[nH]c2=O)COP(=O)(OP(=O)(O)[O-])[O-] BUFLLCUFNHESEH-UUOKFMHZSA-I HMDB59638 17633;14376;14380;24445;42747;5565;58215;77828 InChI=1S/C10H17N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/p-5/t3-,5-,6-,9-/m1/s1 C01228 ppgpp GUANOSINE-5DP-3DP cpd00906 MNXM1067 hexdp all-trans-Hexaprenyl diphosphate C30H50O7P2 584 ModelSEED -2 1 0 null 0 -298.73 3.04169 38:7.12;37:1.72;34:2.5 null null null C/C(=C\CC/C(=C/CC/C(=C/COP(=O)(OP(=O)(O)[O-])[O-])/C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C NGFSMHKFTZROKJ-MMSZMYIBSA-K HMDB12188 17528;10192;12779;22343;53047;58179 InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/p-3/b26-15+,27-17+,28-19+,29-21+,30-23+ C01230 hexdp ALL-TRANS-HEXAPRENYL-DIPHOSPHATE cpd00907 MNXM1723 cbs_41 alpha-D-glucose-1,6-biphosphate C6H12O12P2 338 ModelSEED -2 1 0 null 0 -643.28 1.49389 4:6.33;19:6.96;15:13.56;3:1.31;10:12.66;18:1.96 10:-3.74;13:-3.51;15:-3.49;8:-4.13 null null null null RWHOZGRAXYWRNX-VFUOTHLCSA-J HMDB03514 18148;10243;12319;22387;42761;58392 InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/p-4/t2-,3-,4+,5-,6-/m1/s1 C01231 ALPHA-GLUCOSE-16-BISPHOSPHATE cpd00908 MNXM368 g3pe Glycerophosphoethanolamine C5H14NO6P 215 ModelSEED 0 1 0 null 0 -311.69 0.663713 10:13.98;5:1.87;12:15.66 10:-3.22;13:9.25;12:-2.89 null null null OC[C@H](COP(=O)(OCC[NH3+])[O-])O JZNWSCPGTDBMEW-YFKPBYRVSA-N HMDB59660 1524023 16929;10647;12842;26699;57952 InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m0/s1 C01233 g3pe L-1-GLYCEROPHOSPHORYLETHANOL-AMINE cpd00909 MNXM1128 1-Aminocyclopropane-1-carboxylate 1-Aminocyclopropane-1-carboxylate C4H7NO2 101 ModelSEED 0 1 0 null 0 -61.42 1.70434 6:2.2 5:9.35 null null null [O-]C(=O)C1([NH3+])CC1 PAJPWUMXBYXFCZ-UHFFFAOYSA-N HMDB36458 18053;19027;19028;39590;609;30526;11251;19026;58360 InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) C01234 1acpc CPD-68 cpd00910 MNXM878 1Dgali Galactinol C12H22O11 342 ModelSEED 0 1 0 null 0 -378.44 2.81409 13:13.24;7:12.85;18:14.59;22:13.62;17:12.38;9:14.05 7:-3.5;9:-3.5;22:-3.49;18:-3.49;13:-3.49;14:-3.49 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O VCWMRQDBPZKXKG-DXNLKLAMSA-N HMDB05826 17505;11203;11204;11212;11213;18983;689 InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1 C01235 1Dgali CPD-458 cpd00911 MNXM429 6pgl 6-phospho-D-glucono-1-5-lactone C6H9O9P 257 ModelSEED -2 1 0 null 0 -428.52 1.24167 4:6.77;16:12.02;14:14.87;3:1.78;11:13.4 14:-3.54;16:-4.08;11:-3.5;15:-7.45 null null null O[C@@H]1[C@@H](COP(=O)([O-])[O-])OC(=O)[C@@H]([C@H]1O)O IJOJIVNDFQSGAB-SQOUGZDYSA-L HMDB01127;HMDB62628 31467 16938;12233;12958;20989;4160;57955 InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-/m1/s1 C01236 6pgl D-6-P-GLUCONO-DELTA-LACTONE cpd00912 MNXM3313 N-Acetyl-beta-D-glucosaminylamine N-Acetyl-beta-D-glucosaminylamine C8H16N2O5 220 ModelSEED 0 1 0 null 0 -169.09 1.63425 15:14.96;6:14.36;4:15.75;11:13.22 7:-5.36;8:6.96;6:-3.37;4:-3.81;11:-3.48;15:-2.9 null null null OC[C@H]1O[C@@H](N)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C MCGXOCXFFNKASF-FMDGEEDCSA-N HMDB01104;HMDB11755 15947;12448;21594;7182 InChI=1S/C8H16N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-8,11,13-14H,2,9H2,1H3,(H,10,12)/t4-,5-,6-,7-,8-/m1/s1 C01239 N-ACETYL-BETA-GLUCOSAMINYLAMINE cpd00913 MNXM101538 2',3'-Cyclic nucleotide 2',3'-Cyclic nucleotide C5H7O6PR 195 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@H]2[C@@H]1OP(=O)(O2)[O-])* 18271;14670;19216;827;66954 C01240 Cyclic-2-3-Ribonucleoside-Monophosphates cpd00914 MNXM532 Inositol 1,3,4-trisphosphate Inositol 1,3,4-trisphosphate C6H12O15P3 417 ModelSEED -3 1 0 null 0 -857.46 1.43179 23:7.2;4:6.24;22:2.2;3:1.25;18:1.72;19:6.72 14:-3.51;12:-3.52 null null null O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]([C@H]([C@@H]1O)OP(=O)([O-])[O-])O MMWCIQZXVOZEGG-MLQGYMEPSA-H HMDB01143 994123 18228;11352;19190;43378;810;58414 InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3+,4+,5+,6+/m1/s1 C01243 INOSITOL-1-3-4-TRIPHOSPHATE cpd00915 MNXM2296 3,5-Diiodo-4-hydroxyphenylpyruvate 3,5-Diiodo-4-hydroxyphenylpyruvate C9H5I2O4 431 ModelSEED -1 1 0 null 0 -78.06 2.84611 13:7.25;4:16.02;14:2.53 12:-9.76;13:-6.97 null null null O=C(C(=O)[O-])Cc1cc(I)c(c(c1)I)O TZPLBTUUWSVGCY-UHFFFAOYSA-L HMDB59637 17131;11709;11723;1404;19908;58023 InChI=1S/C9H6I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)/p-2 C01244 DIIODO-4-HYDROXYPHENYLPYRUVATE cpd00916 MNXM200 mi145tp-D Ins(1,4,5)P3 C6H12O15P3 417 ModelSEED -3 1 0 null 0 -857.46 1.43179 23:7.2;4:6.24;22:2.2;3:1.25;18:1.72;19:6.72 14:-3.51;12:-3.52 null null null O[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]([C@@H]([C@@H]1O)OP(=O)([O-])[O-])O MMWCIQZXVOZEGG-XJTPDSDZSA-H HMDB01498 114520;2023907;2024016 16595;11363;12892;12894;19192;4276;43249;203600 InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2+,3+,4-,5-,6-/m1/s1 C01245 INOSITOL-1-4-5-TRISPHOSPHATE cpd00917 MNXM1535 7,8-Dihydro-7,8-dihydroxykynurenate 7,8-Dihydro-7,8-dihydroxykynurenate C10H7NO5 221 ModelSEED -2 1 0 null 0 -111.19 2.50647 11:6.65;9:12.92;15:0.97;14:14.6 11:-8.07;9:-3.76;14:-3.36;3:6.25 null null null O[CH]1C=Cc2c([CH]1O)nc(cc2O)C(=O)[O-] LLAWHKBFIBTIBH-UHFFFAOYSA-M 17109;12243;20766;2249;58015 InChI=1S/C10H9NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,6,9,12,14H,(H,11,13)(H,15,16)/p-1 C01249 CPD-274 cpd00918 MNXM1062 acg5sa 2-Acetamido-5-oxopentanoate C7H10NO4 172 ModelSEED -1 1 0 null 0 -141.03 0.723928 2:15.5;8:14.03;6:3.22 12:-6.95;2:-4.36 null null null O=CCC[C@@H](C(=O)[O-])NC(=O)C BCPSFKBPHHBDAI-LURJTMIESA-M HMDB06488 16319;11493;12461;12577;21551;7152;29123 InChI=1S/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/p-1/t6-/m0/s1 C01250 acg5sa CPD-469 cpd00919 MNXM722779 hcit Homocitrate C7H7O7 203 ModelSEED -3 1 0 null 0 -278.82 0.533806 11:5.25;5:13.87;8:3.09;13:3.93 5:-3.93 null null null [O-]C(=O)CC[C@](C(=O)[O-])(CC(=O)[O-])O XKJVEVRQMLKSMO-UHFFFAOYSA-K HMDB03518 17852;1147;24609;36457;11593;24608;36458;36459;52222;58884 InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3 C01251 HOMO-CIT cpd00920 MNXM466 4-(2-Aminophenyl)-2,4-dioxobutanoate 4-(2-Aminophenyl)-2,4-dioxobutanoate C10H8NO4 206 ModelSEED -1 1 0 null 0 -101.71 1.03188 5:9.78;14:1.96 6:-9.4;8:3.34 null null null [O-]C(=O)C(=O)CC(=O)c1ccccc1N CAOVWYZQMPNAFJ-UHFFFAOYSA-M HMDB00978 893615;893617 17442;11931;11932;1765;20286;58147 InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)/p-1 C01252 CPD-476 cpd00921 MNXM2137 6ax6ax N-(6-Aminohexanoyl)-6-aminohexanoate C12H24N2O3 244 ModelSEED 0 1 0 null 0 -105.35 1.11371 16:4.17;1:16.06 15:10.21;1:-0.29 null null null [NH3+]CCCCCC(=O)NCCCCCC(=O)[O-] IWENLYKHSZCPRD-UHFFFAOYSA-N 16780;12433;21473;7092;49255;58798 InChI=1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17) C01255 6ax6ax N-6-AMINOHEXANOYL-6-AMINOHEXANOATE cpd00922 MNXM911 1pipdn2c delta1-Piperideine-2-carboxylate C6H8NO2 126 ModelSEED -1 1 0 null 0 -57.53 1.33619 7:4.09 3:1.89 null null null [O-]C(=O)C1=NCCCC1 GEJXSVNGWOSZPC-UHFFFAOYSA-N HMDB01084;HMDB62778 5693311 16187;11153;12278;18885;30912;10539;16334;18886;23601;500;77631 InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9) C04092 1pipdn2c DELTA1-PIPERIDEINE-2-CARBOXYLATE cpd00923 MNXM990 3-Hydroxy-N6,N6,N6-trimethyl-L-lysine 3-Hydroxy-N6,N6,N6-trimethyl-L-lysine C9H21N2O3 205 ModelSEED 1 1 0 null 0 -65.38 2.01531 9:2.2;4:14.72 7:8.99;4:-3.01 null null null O[CH]([C@@H](C(=O)[O-])[NH3+])CCC[N+](C)(C)C ZRJHLGYVUCPZNH-MQWKRIRWSA-O HMDB01422 113546;31503 15786;11820;1532;20057;57515 InChI=1S/C9H20N2O3/c1-11(2,3)6-4-5-7(12)8(10)9(13)14/h7-8,12H,4-6,10H2,1-3H3/p+1/t7?,8-/m0/s1 C01259 3-HYDROXY-N6N6N6-TRIMETHYL-L-LYSINE cpd00924 MNXM1089 ap4a AppppA C20H24N10O19P4 832 ModelSEED -4 1 0 null 0 -865.7 6.08517 34:3.1;22:2.32;30:1.03;26:0.54 52:3.73;15:4.26;49:-3.79;9:-3.18 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)[O-])[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N YOAHKNVSNCMZGQ-XPWFQUROSA-J HMDB01211;HMDB06502 17422;12726;12729;21998;7875;58141 InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/p-4/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C01260 ap4a ADENOSYL-P4 cpd00925 MNXM1582 gp4g GppppG C20H24N10O21P4 864 ModelSEED -4 1 0 null 0 -966.6 5.5013 53:10.46;31:1.17;15:9.86;23:2.35;35:3.23;27:0.37 49:-0.1;53:-4.25;15:-4.25;6:0.76 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2nc(N)[nH]c3=O)[O-])[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O OLGWXCQXRSSQPO-MHARETSRSA-J HMDB01340 5696199 15883;12727;12730;21999;7876;57553 InChI=1S/C20H28N10O21P4/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(47-17)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(32)12(34)18(48-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H3,21,25,27,35)(H3,22,26,28,36)/p-4/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 C01261 gp4g CPD-609 cpd00926 MNXM2639 Anserine Anserine C10H16N4O3 240 ModelSEED 0 1 0 null 0 -62.32 1.36798 12:2.94;9:15.38 8:6.6;9:-4.54;17:9.13 null null null [NH3+]CCC(=O)N[C@H](C(=O)[O-])Cc1cncn1C MYYIAHXIVFADCU-QMMMGPOBSA-N HMDB00194 8876775 18323;10349;13836;22828;58445 InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 C01262 ans CPD-401 cpd00927 MNXM1299 (-)-Glycinol (-)-Glycinol C15H12O5 272 ModelSEED 0 1 0 null 0 -125.25 4.501 7:12.51;19:9.41;20:8.8 19:-6.02;20:-6.02;12:-6.36;7:-3.94;4:-7.1 null null null Oc1ccc2c(c1)OC[C@@]1([C@H]2Oc2c1ccc(c2)O)O QMXOFBXZEKTJIK-LSDHHAIUSA-N 15649;10935;18600;260;78027 InChI=1S/C15H12O5/c16-8-1-3-10-12(5-8)19-7-15(18)11-4-2-9(17)6-13(11)20-14(10)15/h1-6,14,16-18H,7H2/t14-,15+/m0/s1 C01263 6AS11AS-36A9-TRIHYDROXYPTEROCARPAN cpd00928 MNXM2325 3,7-Di-O-methylquercetin 3,7-Di-O-methylquercetin C17H14O7 330 ModelSEED 0 1 0 null 0 -156.48 2.66691 22:9.76;23:11.98;18:7.87 20:-6.36;18:-6.74;23:-6.32;8:-7.31;22:-3.85 null null null COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)O)O LUJAXSNNYBCFEE-UHFFFAOYSA-M HMDB29263 18010;11671;11672;1321;19824;77710 InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3/p-1 C01265 345-TRIHYDROXY-37-DIMETHOXYFLAVONE cpd00929 MNXM35920 3'-Deoxydihydrostreptomycin 6-phosphate 3'-Deoxydihydrostreptomycin 6-phosphate C21H44N7O14P 649 ModelSEED 2 1 0 null 0 -536.83 5.00986 42:6.67;41:1.69 38:8.12;34:10.98;32:-3.12;20:-1.92;36:11.58 null null null OC[C@H]1[C@H](C)O[C@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1[NH2+]C)O)O)O[C@@H]1[C@@H](NC(=[NH2+])N)[C@H](O)[C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])NC(=[NH2+])N LJIOWVLIRDRGSB-MLIDHZNVSA-O 28590;1342;19847 InChI=1S/C21H42N7O14P/c1-5-6(3-29)15(40-18-10(26-2)13(33)11(31)7(4-30)39-18)19(38-5)41-16-8(27-20(22)23)12(32)9(28-21(24)25)17(14(16)34)42-43(35,36)37/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/p+1/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15+,16+,17-,18-,19-/m0/s1 C01266 cpd00930 MNXM1456 imacp imidazole acetol-phosphate C6H7N2O5P 219 ModelSEED -2 1 0 null 0 -242.14 1.13494 13:6.9;8:17.19;6:12.55;12:1.73 10:-8.41;4:6.25 null null null O=C(Cc1c[nH]cn1)COP(=O)([O-])[O-] YCFFMSOLUMRAMD-UHFFFAOYSA-L HMDB12236 16426;11736;1437;19941;57766 InChI=1S/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12)/p-2 C01267 imacp IMIDAZOLE-ACETOL-P cpd00931 MNXM1532 5apru 5-Amino-6--5-phosphoribosylaminouracil C9H13N4O9P 353 ModelSEED -2 1 0 null 0 -394.67 2.13793 4:6.77;21:9.14;13:13.32;17:12.69;11:14.38;3:1.77 13:-3.6;21:-5.78;11:-3.5;17:-1.26;14:3.27;19:-5.02 null null null O=c1[nH]c(N[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(=O)([O-])[O-])c(c(=O)[nH]1)N LZEXYCAGPMYXLX-UMMCILCDSA-L 18337;12108;2032;20546;59550;58453;59551 InChI=1S/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/p-2/t2-,4-,5-,8-/m1/s1 C01268 5apru CPD-602 cpd00932 MNXM1365 3psme 5-O--1-Carboxyvinyl-3-phosphoshikimate C10H9O10P 321 ModelSEED -4 1 0 null 0 -427.57 1.19904 20:3.35;4:6.86;10:13.47;16:4.19;3:1.7 12:-7.19;10:-3.48 null null null O[C@H]1[C@@H](CC(=C[C@H]1OP(=O)([O-])[O-])C(=O)[O-])OC(=C)C(=O)[O-] QUTYKIXIUDQOLK-PRJMDXOYSA-J 964900 16257;12094;12097;20533;2104;57701 InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/p-4/t6-,7-,8+/m1/s1 C01269 3psme 3-ENOLPYRUVYL-SHIKIMATE-5P cpd00933 MNXM1533 3-Hydroxy-2-methylpyridine-5-carboxylate 3-Hydroxy-2-methylpyridine-5-carboxylate C7H6NO3 152 ModelSEED -1 1 0 null 0 -75.56 1.43617 7:1.89;10:9.18 10:-5.85;6:6.12 null null null [O-]C(=O)c1cnc(c(c1)O)C NYEFWJFPBFRRKU-UHFFFAOYSA-M 15821;11804;11808;1519;20038;57528 InChI=1S/C7H7NO3/c1-4-6(9)2-5(3-8-4)7(10)11/h2-3,9H,1H3,(H,10,11)/p-1 C01270 CPD-1071 cpd00934 MNXM624 mi1345p Inositol 1,3,4,5-tetrakisphosphate C6H12O18P4 496 ModelSEED -4 1 0 null 0 -1069.96 1.46547 26:2.33;20:6.55;4:6.12;22:1.9;3:1.55;19:1.12 null null null O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1OP(=O)([O-])[O-])O)OP(=O)([O-])[O-] CIPFCGZLFXVXBG-CNWJWELYSA-F 2023891;2024002;994170 16783;11350;11360;19188;808;57895 InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3-,4+,5-,6-/m0/s1 C01272 CPD-506 cpd00935 MNXM1262 2,6-Dioxo-6-phenylhexa-3-enoate 2,6-Dioxo-6-phenylhexa-3-enoate C12H9O4 217 ModelSEED -1 1 0 null 0 -76.77 1.42791 15:3.48;14:11.64 14:-6.12;6:-7.3 null null null O/C(=C\C=C/C(=O)C(=O)[O-])/c1ccccc1 RDRDHXDYMGUCKE-KXBBGWRGSA-M 17820;1137;11458;11587;11588;19619;58284;64687 InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/p-1/b7-4+,11-8- C01273 CPD-613 cpd00936 MNXM722948 5-Formyl-H4MPT 5-Formyl-H4MPT C31H42N6O17P 801 ModelSEED -3 1 0 null 0 -573.02 3.31861 38:12.74;50:2.91;40:14.21;11:10.78;53:3.6;44:1.75 16:4.89;38:-3.74;40:-3.51;11:-3.42;4:4.19 null null null O=CN1[C@@H]([C@H](Nc2ccc(cc2)C[C@@H]([C@@H]([C@@H](CO[C@H]2O[C@@H]([C@H]([C@H]2O)O)COP(=O)(O[C@H](C(=O)[O-])CCC(=O)[O-])[O-])O)O)O)C)[C@H](C)Nc2c1c(=O)[nH]c(n2)N RMPHWTMYCVTPKB-ZQPYBXQSSA-L InChI=1S/C31H45N6O17P/c1-13(22-14(2)34-27-23(37(22)12-38)28(46)36-31(32)35-27)33-16-5-3-15(4-6-16)9-17(39)24(43)18(40)10-51-30-26(45)25(44)20(53-30)11-52-55(49,50)54-19(29(47)48)7-8-21(41)42/h3-6,12-14,17-20,22,24-26,30,33,39-40,43-45H,7-11H2,1-2H3,(H,41,42)(H,47,48)(H,49,50)(H4,32,34,35,36,46)/p-2/t13-,14+,17+,18-,19+,20-,22+,24+,25-,26-,30+/m1/s1 cpd00937 MNXM4119 trans-2'-Carboxybenzalpyruvate trans-2'-Carboxybenzalpyruvate C11H6O5 218 ModelSEED -2 1 0 null 0 -140.84 1.21239 15:2.6;10:3.8 null null null O=C(C(=O)[O-])/C=C/c1ccccc1C(=O)[O-] APKXMKWCGDBYNV-AATRIKPKSA-L 15612;10877;18557;194;27040;49223 InChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/p-2/b6-5+ C01275 CPD-241 cpd00938 MNXM1521 2c25dho 4-Carboxymuconolactone C7H4O6 184 ModelSEED -2 1 0 null 0 -213.04 1.11971 8:3.01;11:4.99 13:-6.85 null null null [O-]C(=O)CC1(C=CC(=O)O1)C(=O)[O-] DHCUIDTZCMREHG-UHFFFAOYSA-L 16993;1033;11534;19491;19493;57979 InChI=1S/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)/p-2 C01278 4cml cpd00939 MNXM874 4ahmmp Toxopyrimidine C6H9N3O 139 ModelSEED 0 1 0 null 0 8.46 1.68343 8:14.41 7:6.17;5:-1.6;8:-3.06 null null null OCc1cnc(nc1N)C VUTBELPREDJDDH-UHFFFAOYSA-N 16892;11957;1781;20312;43206 InChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9) C01279 4ahmmp HMP cpd00940 MNXM4573 Dihydrostreptomycin 3'alpha,6-bisphosphate Dihydrostreptomycin 3'alpha,6-bisphosphate C21H44N7O18P2 744 ModelSEED 1 1 0 null 0 -788.5 4.89877 42:6.42;46:7.01;47:2.04;41:1.43 34:10.93;32:-2.44;38:8.14;36:11.54 null null null OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=[NH2+])N)[C@H](O)[C@H]([C@@H]([C@H]3O)OP(=O)([O-])[O-])NC(=[NH2+])N)O[C@H]([C@]2(O)COP(=O)([O-])[O-])C)[C@H]([C@@H]([C@H]1O)O)[NH2+]C ZDDYYKRGKUKSLN-TWBNDLJKSA-M 17751;14162;23769;4587;58259 InChI=1S/C21H43N7O18P2/c1-5-21(34,4-41-47(35,36)37)16(45-17-9(26-2)12(32)10(30)6(3-29)43-17)18(42-5)44-14-7(27-19(22)23)11(31)8(28-20(24)25)15(13(14)33)46-48(38,39)40/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40)/p-1/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1 C01280 cpd00941 MNXM2169 1-Acyl-2-oleoyl-sn-glycero-3-phosphocholine 1-Acyl-2-oleoyl-sn-glycero-3-phosphocholine C27H51NO8PR 549 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)O[CH](COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)* 17848;11225;586;64880;58293;64881 C01282 1-ACYL-2-OLEOYL-SN-GLYCERO-3-PHOSPHOCHOL cpd00942 MNXM2308 1-Amino-1-deoxy-scyllo-inositol 4-phosphate 1-Amino-1-deoxy-scyllo-inositol 4-phosphate C6H14NO8P 259 ModelSEED 0 1 0 null 0 -397.21 1.41327 10:13.56;3:1.72;12:14.4;14:12.96;4:6.72;15:15 16:8.59;10:-3.5;12:-3.5;15:-3.36;14:-3.36 null null null O[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@H]([C@@H]([C@H]1O)[NH3+])O AYESCHMRXGYEFV-CDRYSYESSA-M 17928;11250;19022;607;58325 InChI=1S/C6H14NO8P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-6,8-11H,7H2,(H2,12,13,14)/p-1/t1-,2-,3+,4+,5-,6- C01283 CPD-180 cpd00943 MNXM89719 inospp1 Inositol 1,3,4,5,6-pentakisphosphate C6H12O21P5 575 ModelSEED -5 1 0 null 0 -1282.46 1.52562 28:2.33;21:6.55;4:6.12;24:1.9;20:1.55;3:1.12 null null null O[C@H]1[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-] CTPQAXVNYGZUAJ-KXXVROSKSA-D HMDB03529;HMDB06232 2023901;2024008;994141 16322;11359;11367;19187;807;57733 InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2+,3-,4-,5+,6+ C01284 CPD-1107 cpd00944 MNXM468791 2,6-Dichlorophenol-4-(p-benzoquinone imine) 2,6-Dichlorophenol-4-(p-benzoquinone imine) C16H10Cl2NO2 318 ModelSEED -1 1 0 null 0 40.98 4.56268 11:15.27;21:5.4 5:1.6;12:-8.06;21:-8.39 null null null O=C1CC/C(=N\c2cc(Cl)c(c(c2)Cl)[O-])/c2c1cccc2 OQAQIZUKXROORY-UHFFFAOYSA-M InChI=1S/C16H11Cl2NO2/c17-12-7-9(8-13(18)16(12)21)19-14-5-6-15(20)11-4-2-1-3-10(11)14/h1-4,7-8,21H,5-6H2/p-1 cpd00945 MNXM90136 2dh3dgal6p 2-Dehydro-3-deoxy-D-galactonate 6-phosphate C6H8O9P 256 ModelSEED -3 1 0 null 0 -432.64 0.539876 4:6.87;11:14.78;15:3;10:15.41;9:13.61;3:1.75 11:-3.15;9:-3.35;14:-9.71 null null null O[C@@H]([C@@H](COP(=O)([O-])[O-])O)CC(=O)C(=O)[O-] OVPRPPOVAXRCED-NQXXGFSBSA-K 17860;1057;11548;19528;58298 InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/p-3/t3-,5-/m1/s1 C01286 2dh3dgal6p DEHYDRO-DEOXY-GALACTONATE-PHOSPHATE cpd00946 MNXM1333 unaga Undecaprenyl diphospho N-acetyl-glucosamine C63H103NO12P2 1127 ModelSEED -2 1 0 null 0 -309.41 5.86149 70:14.89;67:13.21;65:1.68;72:2.47;57:15.53;61:14.32 57:-4.19;54:-4.09;67:-3.49;70:-2.9;61:-3.38 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O)NC(=O)C NEVJGTXBHJNFAZ-JXCMATCVSA-L 62958;62959 InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/p-2/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61-,62-,63-/m1/s1 C01289 unaga ACETYL-D-GLUCOSAMINYLDIPHOSPHO-UNDECAPRE cpd00947 MNXM269 LacCer LacCer C31H56NO13R 651 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O 1605601;1605618;1605647 17950;10392;12358;12363;12941;14498;20965;22791;25006;29088;79208;84754 C01290 Lactosyl-Ceramides cpd00948 MNXM2076 Isohexenyl-glutaconyl-CoA Isohexenyl-glutaconyl-CoA C32H46N7O19P3S 957 ModelSEED -4 1 0 null 0 -812.27 3.72118 26:2.01;23:1.46;30:2.62;22:6.72;62:4.6 9:-3.48;17:3.84;8:-9.18 null null null O=C(NCCSC(=O)/C=C(/CC(=O)[O-])\CCC=C(C)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O BVEJAKPMABGOEE-JQQGIELXSA-I 15480;11728;11729;1432;19935;57339 InChI=1S/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/b19-13+/t20-,25-,26-,27+,31-/m1/s1 C01291 CPD-76 cpd00949 MNXM2191 3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate 3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate C24H37O5 405 ModelSEED -1 1 0 null 0 -159.43 7.0827 26:18.3;28:4.39;8:19.75 19:-7.49;26:-1.42;10:-0.51 null null null O[C@@H]1CCC2([C@@H](C1)C[C@H]([CH]1[CH]2CC(=O)C2([CH]1CC[CH]2[CH](CCC(=O)[O-])C)C)O)C MIHNUBCEFJLAGN-DMMBONCOSA-M HMDB00400 11901;57725;16312;1703;20227;20228 InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1 C01292 CPD-345 cpd00950 MNXM2171 N-Amidino-scyllo-inosamine 4-phosphate N-Amidino-scyllo-inosamine 4-phosphate C7H16N3O8P 301 ModelSEED 0 1 0 null 0 -385.32 2.06345 14:6.7;8:13.67;6:13.04;13:1.7;11:14.68 19:11.04;16:-2.39;8:-3.5;6:-3.5;11:-3.36 null null null NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)OP(=O)([O-])[O-] LQSANMIGNWXLNF-CDRYSYESSA-M 16143;11257;11258;19043;626;57656 InChI=1S/C7H16N3O8P/c8-7(9)10-1-2(11)4(13)6(5(14)3(1)12)18-19(15,16)17/h1-6,11-14H,(H4,8,9,10)(H2,15,16,17)/p-1/t1-,2-,3+,4+,5-,6- C01294 CPD-7167 cpd00951 MNXM2075 D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone C7H12O6 192 ModelSEED 0 1 0 null 0 -198.75 1.2977 10:9.55;11:15.34;6:14.07;8:13.21;13:18.41 8:-3.82;13:-3.82;4:-2.95;12:-8.73;6:-3.5;11:-3.52 null null null CO[C@H]1[C@H](O)[C@@H](O)[C@H](C(=O)[C@@H]1O)O VKPFEZAOAAZDPP-QCNSFQOVSA-N 16058;12181;20633;2132 InChI=1S/C7H12O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-3,5-9,11-12H,1H3/t2-,3+,5-,6+,7+/m1/s1 C01295 PENTAHYDROXYCYCLOHEXANONE cpd00952 MNXM1412 6-Hydroxypseudooxynicotine 6-Hydroxypseudooxynicotine C10H15N2O2 195 ModelSEED 1 1 0 null 0 -13.29 1.6541 5:16.51;12:9.54 13:10.53;8:1.05;12:-8.02;6:-9.28 null null null C[NH2+]CCCC(=O)c1ccc(=O)[nH]c1 UMLOUOBDBGOHHR-UHFFFAOYSA-O 37754;11198;18973;20733;578;58682 InChI=1S/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14)/p+1 C01297 CPD-107 cpd00953 MNXM3144 1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol C7H18N4O4 222 ModelSEED 2 1 0 null 0 -137.57 2.06663 15:14.42;8:13.84;12:15.23;6:13.09 6:-3.23;14:11.32;4:-3.37;11:7.84;8:-3.36;15:-3.36 null null null NC(=[NH2+])N[C@H]1[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]1O)[NH3+])O FXXWDCNDGPHMNA-FUHDGFEASA-P 17156;11347;19180;804;58035 InChI=1S/C7H16N4O4/c8-1-3(12)2(11-7(9)10)5(14)6(15)4(1)13/h1-6,12-15H,8H2,(H4,9,10,11)/p+2/t1-,2+,3-,4+,5-,6-/m0/s1 C01298 D-1-GUANIDINO-3-AMINO-13-DIDEOXY-SCYLLO cpd00954 MNXM937 6hmhpt 6-hydroxymethyl dihydropterin C7H9N5O2 195 ModelSEED 0 1 0 null 0 -3.11 2.81768 6:19.83;8:10.6;14:15.18;11:12.12 5:3.9;6:-5.3;8:-4.24;3:-0.34;13:-6.54;14:-2.99 null null null Nc1nc2NCC(=Nc2c(=O)[nH]1)CO CQQNNQTXUGLUEV-UHFFFAOYSA-N 17083;1003;11511;19456;44841 InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14) C01300 6hmhpt AMINO-OH-HYDROXYMETHYL-DIHYDROPTERIDINE cpd00955 MNXM90392 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al C27H46O4 434 ModelSEED 0 1 0 null 0 -110.24 7.11982 26:18.3;28:16.07 26:-1.47;10:-0.73;19:-0.16;31:-7.01 null null null O=C[CH](CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C)C USFJGINJGUIFSY-XZULNKEGSA-N HMDB03533;HMDB06263 16466;11896;1696;20218 InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C01301 cpd00956 MNXM1455 2cpr5p 1-(2-carboxyphenylamino)-1-deoxyribulose 5-phosphate C12H13NO9P 347 ModelSEED -3 1 0 null 0 -392.53 1.13811 18:14.89;13:11.83;22:6.78;16:13.79;21:1.78;10:4.6 3:0.27;18:-3.39;16:-3.81 null null null O[C@@H]([C@H](C(=O)CNc1ccccc1C(=O)[O-])O)COP(=O)([O-])[O-] QKMBYNRMPRKVTO-MNOVXSKESA-K 29112;11186;18959;28625;565;566;58613 InChI=1S/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)/p-3/t10-,11+/m1/s1 C01302 2cpr5p CARBOXYPHENYLAMINO-DEOXYRIBULOSE-P cpd00957 MNXM90905 25drapp 2,5-Diamino-6-(5'-phosphoribosylamino)-4-pyrimidineone C9H14N5O8P 352 ModelSEED -2 1 0 null 0 -338.54 2.10087 13:12.97;4:6.78;21:10.82;3:1.77;11:14.32 13:-3.6;19:-3.66;11:-3.5;17:4.99;21:-3.01;23:-7.96 null null null O[C@H]1[C@@H](O[C@@H]([C@H]1O)COP(=O)([O-])[O-])Nc1nc(N)[nH]c(=O)c1N OCLCLRXKNJCOJD-UMMCILCDSA-M InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/p-1/t2-,4-,5-,8-/m1/s1 cpd00958 MNXM1713 4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine C14H20NO11 378 ModelSEED -1 1 0 null 0 -363.9 2.74388 25:3.17;11:11.89;21:14.88;20:12.78;9:13.48;24:14.37 20:-3.73;9:-3.49;24:-3.32;21:-2.9;11:-4.13;10:-4.06 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC(=C[C@@H]([C@H]1O)O)C(=O)[O-])NC(=O)C DLGJWSVWTWEWBJ-ZTVLJYEESA-M 16655;11982;1823;20358;57850 InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-1/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1 C01310 CPD-36 cpd00959 MNXM30398 1,4-beta-D-Galactosyl-(alpha-1,3-L-fucosyl)-N-acetyl-D-glucosaminyl- R 1,4-beta-D-Galactosyl-(alpha-1,3-L-fucosyl)-N-acetyl-D-glucosaminyl- R C20H34NO15R 529 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O*)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)NC(=O)C 17995;11170;18939;544 C01311 CPD-8594 cpd00960 MNXM1197 PGI2 PGI2 C20H31O5 351 ModelSEED -1 1 0 null 0 -98.19 3.0442 10:14.84;25:4.43;15:17.68 5:-6;10:-2.87;15:-1.63 null null null CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H]2[C@@H]1C/C(=C/CCCC(=O)[O-])/O2)O KAQKFAOMNZTLHT-OZUDYXHBSA-M HMDB01335 31593 15552;10912;245;26331;57403 InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/p-1/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1 C01312 5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA cpd00961 MNXM39734 (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1- oxoprolyl]glycine (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1- oxoprolyl]glycine C15H17N2O6S 353 ModelSEED -1 1 0 null 0 -149.244 2.63335 23:3.09;12:15.35;17:14.68;13:10.02 7:-1.04;16:-9.57;19:-7.38;12:-2.78;17:-4.46;13:-9.62 null null null SC[CH]1[CH](C[C@H](N1O)C(=O)NCC(=O)[O-])c1ccc2c(c1)OCO2 IFPDMYFQTNXKKD-YVNMAJEFSA-M 28389;18766;434 InChI=1S/C15H18N2O6S/c18-14(19)5-16-15(20)10-4-9(11(6-24)17(10)21)8-1-2-12-13(3-8)23-7-22-12/h1-3,9-11,21,24H,4-7H2,(H,16,20)(H,18,19)/p-1/t9?,10-,11?/m0/s1 C01313 cpd00962 MNXM39733 (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]- (S)-alanine (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]- (S)-alanine C16H19N2O6S 367 ModelSEED -1 1 0 null 0 -149.434 2.63566 17:14.65;24:3.12;12:15.33;13:10.02 19:-7.37;17:-4.66;16:-9.56;7:-0.96;12:-2.78;13:-9.62 null null null SC[CH]1[CH](C[C@H](N1O)C(=O)N[C@H](C(=O)[O-])C)c1ccc2c(c1)OCO2 LNRYWMBIOOXPID-MLHUMARHSA-M 433 InChI=1S/C16H20N2O6S/c1-8(16(20)21)17-15(19)11-5-10(12(6-25)18(11)22)9-2-3-13-14(4-9)24-7-23-13/h2-4,8,10-12,22,25H,5-7H2,1H3,(H,17,19)(H,20,21)/p-1/t8-,10?,11-,12?/m0/s1 C01314 cpd00963 MNXM31860 (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1- oxoprolyl]glycine benzyl ester (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1- oxoprolyl]glycine benzyl ester C24H26N2O7S 486 ModelSEED 0 1 0 null 0 -142.06 3.00077 12:15.21;18:14.37 20:-7.64;27:-7.12;7:-1.28;23:-6.55;12:-2.78;18:-4.46 null null null O=C(OCc1ccccc1)CNC(=O)[C@@H]1C[CH]([CH](N1O)CSC(=O)C)c1ccc2c(c1)OCO2 HGABMNDIYGDWKT-GPJFCIFZSA-N 27447;18765;432 InChI=1S/C24H26N2O7S/c1-15(27)34-13-20-18(17-7-8-21-22(9-17)33-14-32-21)10-19(26(20)30)24(29)25-11-23(28)31-12-16-5-3-2-4-6-16/h2-9,18-20,30H,10-14H2,1H3,(H,25,29)/t18?,19-,20?/m0/s1 C01315 cpd00964 MNXM31858 (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1- oxoprolyl]-(S)-alanine benzyl ester (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1- oxoprolyl]-(S)-alanine benzyl ester C25H28N2O7S 500 ModelSEED 0 1 0 null 0 -142.25 3.00419 18:14.33;10:15.19 22:-7.66;18:-4.67;21:-6.55;10:-2.78;28:-7.13;5:-1.18 null null null CC(=O)SC[CH]1[CH](C[C@H](N1O)C(=O)N[C@H](C(=O)OCc1ccccc1)C)c1ccc2c(c1)OCO2 VTZRKUFAIWPNRI-QOLSWGAYSA-N 431 InChI=1S/C25H28N2O7S/c1-15(25(30)32-12-17-6-4-3-5-7-17)26-24(29)20-11-19(21(27(20)31)13-35-16(2)28)18-8-9-22-23(10-18)34-14-33-22/h3-10,15,19-21,31H,11-14H2,1-2H3,(H,26,29)/t15-,19?,20-,21?/m0/s1 C01316 cpd00965 MNXM4041 Hg Hg H2Hg 203 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [Hg] QSHDDOUJBYECFT-UHFFFAOYSA-N 16170;13369;29319;5713;25195 InChI=1S/Hg C01319 HG0 cpd00966 MNXM833 HBr HBr Br 80 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [Br-] CPELXLSAUQHCOX-UHFFFAOYSA-M HMDB02500 76474 15858;13918;3178;49515;47266;29134;31673;50316 InChI=1S/BrH/h1H/p-1 C01324;C13645 BR-;CPD-12287 cpd00970 MNXM96148 NMP NMP C5H9O7PR 213 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-] 8870962 26558;63165 cpd00971 MNXM27 na1 Sodium Na 23 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [Na+] FKNQFGJONOIPTF-UHFFFAOYSA-N HMDB00588 2872443;2892454;425958;425971;425977;74113;83910 29101;26717;49766;9175 InChI=1S/Na/q+1 C01330 na1 NA+ cpd00972 MNXM4133 xdp XDP C10H12N4O12P2 442 ModelSEED -2 1 0 null 0 -572.43 2.78762 23:2.28;19:14.18;27:6.97;15:7.66;26:1.66;14:12.87 15:-6.43;19:-3.51;9:2.82;14:-3.66;6:-1 null null null O=c1[nH]c(=O)c2c([nH]1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(O)[O-])[O-] YMOPVQQBWLGDOD-UUOKFMHZSA-K 10048;59884 InChI=1S/C10H14N4O12P2/c15-5-3(1-24-28(22,23)26-27(19,20)21)25-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H2,19,20,21)(H2,12,13,17,18)/p-3/t3-,5-,6-,9-/m1/s1 C01337 xdp XDP cpd00973 MNXM51750 E-64 E-64 C15H27N5O5 357 ModelSEED 0 1 0 null 0 -143.42 2.96897 13:15.32;8:3.28;6:14.55 22:-0.89;25:12.09;6:-4.67;3:-3.86;13:-0.16 null null null CC(C[C@@H](C(=O)NCCCCNC(=[NH2+])N)NC(=O)[C@H]1O[C@@H]1C(=O)[O-])C LTLYEAJONXGNFG-DCAQKATOSA-N 30270;30208;42162;4729 InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1 C01341 cpd00975 MNXM8269 RHg+ RHg+ HHgR 203 ModelSEED 1 1 0 null 0 10000000 10000000 null null null *[Hg] 33255;22336;2589;83725 C01343 RHg cpd00976 MNXM2174 didp dIDP C10H12N4O10P2 410 ModelSEED -2 1 0 null 0 -481.74 2.68859 21:2.42;14:8.94;17:14.21;25:7.12;24:1.7 17:-3.15;14:-5.14;7:-4.45;9:3.14;6:-2.98 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O)[O-])[O-])n1cnc2c1nc[nH]c2=O BKUSIKGSPSFQAC-RRKCRQDMSA-K HMDB03536 2509796 28823;10498;19249;62286 InChI=1S/C10H14N4O10P2/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)23-6(5)2-22-26(20,21)24-25(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,11,12,16)(H2,17,18,19)/p-3/t5-,6+,7+/m0/s1 C01344 didp CPD0-2231 cpd00977 MNXM1325 ditp dITP C10H12N4O13P3 489 ModelSEED -3 1 0 null 0 -689.74 2.69688 29:7.69;25:0.84;17:14.21;14:8.96;28:1.81;21:2.74 17:-3.15;14:-5.14;6:-3.01;9:3.31 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])n1cnc2c1nc[nH]c2=O UFJPAQSLHAGEBL-RRKCRQDMSA-J 2509835 28807;10499;19251;61382 InChI=1S/C10H15N4O13P3/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19)/p-4/t5-,6+,7+/m0/s1 C01345 ditp DITP cpd00978 MNXM572 dudp dUDP C9H12N2O11P2 386 ModelSEED -2 1 0 null 0 -565.93 1.80235 19:2.51;23:7.12;22:1.72;7:9.41;14:14.22 7:-5.7;5:-3.67;14:-3.14;1:-6.59 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O)[O-])[O-])n1ccc(=O)[nH]c1=O QHWZTVCCBMIIKE-SHYZEUOFSA-K HMDB01000 28850;10531;19262;60471 InChI=1S/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1 C01346 dudp DUDP cpd00979 MNXM51694 dXDP dXDP C10H12N4O11P2 426 ModelSEED -2 1 0 null 0 -532.59 2.73086 22:2.28;26:6.97;18:14.13;12:7.66;4:14.98;25:1.66 12:-6.43;18:-3.15;4:-0.99;7:2.83;10:-4.18 null null null O=c1[nH]c(=O)c2c([nH]1)n(cn2)[C@@H]1O[C@@H]([C@H](C1)O)COP(=O)(OP(=O)(O)[O-])[O-] ALCPNMZQIUFCEL-KVQBGUIXSA-K 10534 InChI=1S/C10H14N4O11P2/c15-4-1-6(14-3-11-7-8(14)12-10(17)13-9(7)16)24-5(4)2-23-27(21,22)25-26(18,19)20/h3-6,15H,1-2H2,(H,21,22)(H2,18,19,20)(H2,12,13,16,17)/p-3/t4-,5+,6+/m0/s1 C01347 cpd00980 MNXM51696 dXTP dXTP C10H12N4O14P3 505 ModelSEED -3 1 0 null 0 -740.59 2.73902 26:0.84;18:14.13;29:1.76;12:7.3;22:2.49;30:7.93 12:-6.43;18:-3.15;4:-0.99;7:3.13 null null null O=c1[nH]c(=O)c2c([nH]1)n(cn2)[C@@H]1O[C@@H]([C@H](C1)O)COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-] WRTKMPONLHLBBL-KVQBGUIXSA-J 10535 InChI=1S/C10H15N4O14P3/c15-4-1-6(14-3-11-7-8(14)12-10(17)13-9(7)16)26-5(4)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,15H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H2,12,13,16,17)/p-4/t4-,5+,6+/m0/s1 C01348 cpd00981 MNXM51426 AA861 AA861 C21H26O3 326 ModelSEED 0 1 0 null 0 107.31 9.49178 24:13.55 24:-3.43;11:-7.55 null null null OCC#CCCCC#CCCCCC1=C(C)C(=O)C(=C)C(=C1O)C WDEABJKSGGRCQA-UHFFFAOYSA-N 2340 InChI=1S/C21H26O3/c1-16-17(2)21(24)19(18(3)20(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,5,7-10,12,14-15H2,1-3H3 C01349 cpd00982 MNXM38 fadh2 FADH2 C27H33N9O15P2 785 ModelSEED -2 1 0 null 0 -538.18 5.10697 34:1.8;30:2.56;44:13.1;6:8.45;17:12.21 17:-5.82;44:-3.66;49:-3.48;52:3.94;48:-9.18;6:-1.49 null null null O[C@@H]([C@H]([C@H](Cn1c2cc(C)c(cc2[nH]c2c1[nH]c(=O)nc2O)C)O)O)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[O-] YPZRHBJKEMOYQH-UYBVJOGSSA-L HMDB01197;HMDB06252;HMDB06358 164934;31649 17877;13316;21126;42427;4957;58307 InChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/p-2/t14-,15+,16+,19-,20+,21+,26+/m0/s1 C01352 fadh2 FADH2 cpd00984 MNXM744 Mucin Mucin C6H8O8 208 ModelSEED -2 1 0 null 0 -311.88 0.823313 13:3.54;8:12.82;4:13.47;6:15.38;11:2.83;10:14.35 6:-3.54;4:-3.54;8:-4.08;10:-4.08 null null null null DSLZVSRJTYRBFB-LLEIAEIESA-L HMDB00663;HMDB29881 16002;20982;4155;30612;12953;20980;42731;33801 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4+/m0/s1 C00818 glcr D-GLUCARATE cpd00985 MNXM146119 nh4oh NH4OH H5NO 35 ModelSEED 2 1 0 null 0 10000000 0.5 null null null [NH4+].O VHUUQVKOLVNVRT-UHFFFAOYSA-N 18219;13408;13772;22535;7436 InChI=1S/H3N.H2O/h1H3;1H2 C01358 nh4oh NH4OH cpd00986 MNXM765 pqqh2 PQQH2 C14H5N2O8 329 ModelSEED -3 1 0 null 0 -238.97 3.10214 14:7.46;2:16.78;18:10.41;16:3.1;20:4.09;23:3.6 14:-6.05;10:-0.88;18:-6.56 null null null [O-]C(=O)c1cc(C(=O)[O-])c2c(n1)c(O)c(c1c2[nH]c(c1)C(=O)[O-])O QZMUBZJJJKIXKV-UHFFFAOYSA-J 18356;15030;26526;7882;58459;77660 InChI=1S/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15,17-18H,(H,19,20)(H,21,22)(H,23,24)/p-4 C01359 pqqh2 CPD-15119 cpd00987 MNXM89119 X-Trp X-Trp C11H11N2O2X 204 ModelSEED 0 1 0 null 0 10000000 10000000 14:1.36;7:16.16 13:8.86;2:-6.31 null null null *[NH2+][C@H](C(=O)[O-])Cc1c[nH]c2c1cccc2 10047 C01365 cpd00988 MNXM1985 3amp 3'-AMP C10H12N5O7P 346 ModelSEED -2 1 0 null 0 -257.85 3.03334 20:14.78;11:13.03;21:1.72;22:6.72 17:3.92;11:-3.67;9:-3.48;20:-2.9;8:-9.18 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N LNQVTSROQXJCDD-KQYNXXCUSA-L HMDB03540;HMDB06550 28931;1333;22241;40872;60880 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1 C01367 3amp CPD-3706 cpd00989 MNXM2184 3ump 3'-UMP C9H11N2O9P 323 ModelSEED -2 1 0 null 0 -397.77 1.88329 8:13.24;17:14.78;10:9.4;19:1.72;20:6.72 8:-3.61;10:-5.7;17:-2.9;2:-6.84;4:-3.77 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1ccc(=O)[nH]c1=O FOGRQMPFHUHIGU-XVFCMESISA-L HMDB60282 28895;1361;27229;46259;556513;60784 InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1 C01368 3ump CPD-3724 cpd00990 MNXM83250 FK506 FK506 C44H69NO12 803 ModelSEED 0 1 0 null 0 -230.02 3.57751 35:17.22;42:14.9;53:14.2;55:10.27 53:-3.09;6:-3.32;42:-2.9;9:-2.84;52:-2.36;3:-4.79 null null null C=CC[C@@H]1/C=C(\C)/C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@@H](C[C@@H]2OC)C)C(=O)C(=O)N2[C@H](C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]1CC[C@H]([C@@H](C1)OC)O)/C)CCCC2 QJJXYPPXXYFBGM-LFZNUXCKSA-N HMDB15002 61049;42555;4958;93221 InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1 C01375 CPD-10016 cpd00991 MNXM54075 Fustin Fustin C15H12O6 288 ModelSEED 0 1 0 null 0 -153.65 2.27251 20:7.37;17:12.22;18:8.64;21:12.87 20:-6.99;17:-6.29;10:-6.89;19:-8.57;21:-3.87;18:-6.3 null null null Oc1ccc2c(c1)O[C@@H]([C@H](C2=O)O)c1ccc(c(c1)O)O FNUPUYFWZXZMIE-HUUCEWRRSA-N 5202 InChI=1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H/t14-,15-/m1/s1 C01378 cpd00992 MNXM3270 1,2-Ethanediol 1,2-Ethanediol C2H6O2 62 ModelSEED 0 1 0 null 0 -79.76 0.307147 4:16.45;3:15.01 4:-2.66;3:-2.66 null null null OCCO LYCAIKOWRPUZTN-UHFFFAOYSA-N HMDB32262 30742;21317;42277;5473 InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2 C01380;C15588 GLYCOL cpd00993 MNXM56479 Hexose Hexose C6H12O6 180 ModelSEED 0 1 0 null 0 -218.28 1.54422 8:15.28;12:13.87;10:14.69;6:13.03;11:11.61 12:-3.73;10:-3.51;11:-4.26;3:-4.09;6:-3.49;8:-2.9 null null null null 18133;14399;24590;5709 cpd00994 MNXM945 I2 I2 I2 254 ModelSEED 0 1 0 null 0 10000000 10000000 null null null II PNDPGZBMCMUPRI-UHFFFAOYSA-N HMDB00675 351630 17606;14461;5947 InChI=1S/I2/c1-2 C01382 iodine IODINE-MOLECULE cpd00995 MNXM59089 Ketose Ketose C6H12O6 180 ModelSEED 0 1 0 null 0 -217.42 0.819034 4:18.61;1:9.3;8:14.62;11:16.37;12:15.75;10:13.51 4:-3.82;6:-8.64;10:-3.69;12:-2.91;11:-2.9;8:-3.38 null null null OC[CH](C(=O)[CH]([CH](CO)O)O)O 24978;6131 cpd00996 MNXM1239 male Maleate C4H2O4 114 ModelSEED -2 1 0 null 0 -143.7 0.716896 3:2.35;7:5.61 null null null [O-]C(=O)/C=C\C(=O)[O-] VZCYOOQTPOCHFL-UPHRSURJSA-L HMDB00176 132951;18300;25119;43836;6653;30780;14559;25118;37156 InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1- C01384 male MALEATE cpd00997 MNXM16857 NH2Mec NH2Mec C10H9NO2 175 ModelSEED 0 1 0 null 0 -23.54 1.71584 11:-8.41;13:3.37 null null null Nc1ccc2c(c1)oc(=O)cc2C GLNDAGDHSLMOKX-UHFFFAOYSA-N 51771 InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3 C01386 cpd00998 MNXM5860 CPD-148 Octane C8H18 114 ModelSEED 0 1 0 null 0 6.1 1.03599 null null null CCCCCCCC TVMXDCGIABBOFY-UHFFFAOYSA-N HMDB01485 17590;14680;25465;25645;44621;7723 InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3 C01387 CPD-148 cpd00999 MNXM2712 Phytol Phytol C20H40O 296 ModelSEED 0 1 0 null 0 0.19 1.22811 18:16.33 18:-2.22 null null null OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C BOTWFXYSPFMFNR-PYDDKJGSSA-N HMDB02019 17327;14836;26121;8193 InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1 C01389 phytol PHYTOL cpd01000 MNXM5280 Prenol Prenol C5H10O 86 ModelSEED 0 1 0 null 0 -18.68 0.533769 6:16.4 6:-2.19 null null null OCC=C(C)C ASUAYTHWZCLXAN-UHFFFAOYSA-N HMDB30124 16019;14882;20113;8392;77922 InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3 C01390;C17628 PRENOL cpd01002 MNXM39862 AACOCF3 AACOCF3 C21H31F3O 356 ModelSEED 0 1 0 null 0 10000000 10000000 6:14.06 11:-9.53 null null null CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C(F)(F)F PLWROONZUDKYKG-DOFZRALJSA-N 2341 InChI=1S/C21H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)21(22,23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3/b7-6-,10-9-,13-12-,16-15- C01397 cpd01003 MNXM32 Alanine Alanine C3H7NO2 89 ModelSEED 0 1 0 null 0 -87.92 0.293304 1:2.47 6:9.48 null null null [O-]C(=O)[CH]([NH3+])C QNAYBMKLOCPYGJ-REOHCLBHSA-N HMDB00161;HMDB62251 29432;352036;379697;389664 16449;13748;22277;2539;16977;13069;21216;40734;40735;46308;6171;32431;32432;32439;32440;57972;66916;76050 InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 C00041;C01401 ala__L L-ALPHA-ALANINE cpd01004 MNXM4470 Anisole Anisole C7H8O 108 ModelSEED 0 1 0 null 0 4.75 0.88341 4:-6.25 null null null COc1ccccc1 RDOXTESZEPMUJZ-UHFFFAOYSA-N HMDB33895 16579;13835;22564;2736 InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3 C01403 CPD-395 cpd01005 MNXM42561 Arg-OEt Arg-OEt C8H20N4O2 204 ModelSEED 2 1 0 null 0 -68 1.63525 6:-7.5;4:7.01;14:12.23;11:-0.5 null null null CCOC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N AKGWUHIOEVNNPC-LURJTMIESA-P 2818 InChI=1S/C8H18N4O2/c1-2-14-7(13)6(9)4-3-5-12-8(10)11/h6H,2-5,9H2,1H3,(H4,10,11,12)/p+2/t6-/m0/s1 C01404 cpd01006 MNXM3526 CPDIM-6114 Aspirin C9H7O4 179 ModelSEED -1 1 0 null 0 -129.98 0.98711 8:3.41 13:-7.14 null null null CC(=O)Oc1ccccc1C(=O)[O-] BSYNRYMUTXBXSQ-UHFFFAOYSA-M HMDB01879 13719;15365;22188;22203;2890;40705;71414 InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/p-1 C01405 CPD-524 cpd01007 MNXM1651 Benzene Benzene C6H6 78 ModelSEED 0 1 0 null 0 33.26 1.21414 null null null c1ccccc1 UHOVQNZJYSORNB-UHFFFAOYSA-N HMDB01505 31711 16716;13876;22703;3025;41187 InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H C01407 BENZENE cpd01008 MNXM2102 Benzoin Benzoin C14H12O2 212 ModelSEED 0 1 0 null 0 -3.17 1.59297 6:12.71 6:-3.8;10:-8.06 null null null O[CH](C(=O)c1ccccc1)c1ccccc1 ISAOCJYIOMOJEB-UHFFFAOYSA-N HMDB32039 17682;13880;22724;3031 InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H C01408 Benzoin cpd01009 MNXM63038 Boc-Asn Boc-Asn C9H15N2O5 231 ModelSEED -1 1 0 null 0 -199.99 1.14405 7:3.98;11:15.97;2:14.63 2:-5.36;11:-0.85 null null null O=C(OC(C)(C)C)N[C@H](C(=O)[O-])CC(=O)N FYYSQDHBALBGHX-YFKPBYRVSA-M 3146 InChI=1S/C9H16N2O5/c1-9(2,3)16-8(15)11-5(7(13)14)4-6(10)12/h5H,4H2,1-3H3,(H2,10,12)(H,11,15)(H,13,14)/p-1/t5-/m0/s1 C01410 cpd01010 MNXM44588 Borneol Borneol C10H18O 154 ModelSEED 0 1 0 null 0 -43.25 6.16839 10:19.6 10:-0.78 null null null O[CH]1C[CH]2C(C1(C)CC2)(C)C DTGKSKDOIYIVQL-UHFFFAOYSA-N 28093;22913;3150 InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3 C01411 cpd01011 MNXM1017 btal Butanal C4H8O 72 ModelSEED 0 1 0 null 0 -30.81 0.263842 1:15.74 5:-6.94 null null null CCCC=O ZTQSAGDEMFDKMZ-UHFFFAOYSA-N HMDB03543 15743;13923;22938;3233 InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 C01412 btal BUTANAL cpd01012 MNXM4505 cd2 Cadmium Cd 112 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [Cd] WLZRMCYVCSSEQC-UHFFFAOYSA-N HMDB03638 48775;3290;48773 InChI=1S/Cd/q+2 C01413 cd2 CD+2 cpd01013 MNXM4504 Casbene Casbene C20H32 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C/1=C\CC/C(=C/CC/C(=C/[CH]2[CH](CC1)C2(C)C)/C)/C ZJMVJDFTNPZVMB-QOCMWZQCSA-N 17695;13949;23049;3444 InChI=1S/C20H32/c1-15-8-6-10-16(2)12-13-18-19(20(18,4)5)14-17(3)11-7-9-15/h9-10,14,18-19H,6-8,11-13H2,1-5H3/b15-9+,16-10+,17-14+ C01414 CPD-684 cpd01014 MNXM2109 Cocaine Cocaine C17H21NO4 303 ModelSEED 0 1 0 null 0 10000000 10000000 12:-6.83;21:-7.54;5:8.41 null null null COC(=O)[C@H]1[C@H](C[C@H]2[NH+]([C@@H]1CC2)C)OC(=O)c1ccccc1 ZPUCINDJVBIVPJ-LJISPDSOSA-O HMDB15043 5693702 27958;23346;3801;41642;60056 InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/p+1/t12-,13+,14-,15+/m0/s1 C01416 CPD-9776 cpd01015 MNXM1191 cynt Cyanate CNO 42 ModelSEED -1 1 0 null 0 -23.3 5.00903 3:0.36 3:-9.2 null null null N=C=O XLJMAIOERFSOGZ-UHFFFAOYSA-M HMDB02078 28024;23422;3968;29195;14037;23419;29202 InChI=1S/CHNO/c2-1-3/h3H/p-1 C01417 cynt CPD-69 cpd01016 MNXM4539 Cycasin Cycasin C8H16N2O7 252 ModelSEED 0 1 0 null 0 10000000 10000000 14:15.2;7:12.65;11:14.6;13:13.54 7:-3.74;11:-3.51;13:-3.49;2:-4.11;17:4.16;14:-2.9 null null null OC[C@H]1O[C@@H](OC/N=N(\O)/C)[C@@H]([C@H]([C@@H]1O)O)O YHLRMABUJXBLCK-IRCVIWNGSA-N HMDB38850 17074;14043;23441;3986 InChI=1S/C8H16N2O7/c1-10(15)9-3-16-8-7(14)6(13)5(12)4(2-11)17-8/h4-8,11-14H,2-3H2,1H3/b10-9+/t4-,5-,6+,7-,8-/m1/s1 C01418 CYCASIN cpd01017 MNXM683 cgly Cys-Gly C5H10N2O3S 178 ModelSEED 0 1 0 null 0 -113.974 0.963435 9:9.97;2:15.52;10:3.1 9:-9.63;2:-4.43;7:7.39 null null null [O-]C(=O)CNC(=O)[C@@H]([NH3+])CS ZUKPVRWZDMRIEO-VKHMYHEASA-N HMDB00078;HMDB28775 1247904;1247934 4047;61694 InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1 C01419 cgly CYS-GLY cpd01018 MNXM90409 cbs_252 Cystine C6H12N2O4S2 240 ModelSEED 0 1 0 null 0 -159.61 1.32944 13:2.27;6:1.56 4:9.34;12:8.74 null null null [NH3+][CH](C(=O)[O-])CSSC[CH](C(=O)[O-])[NH3+] LEVWYRKDKASIDU-UHFFFAOYSA-N 17376;14062;23513;4052;35492 InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) C01420 cystine cpd01019 MNXM4561 Daphnin Daphnin C15H16O9 340 ModelSEED 0 1 0 null 0 -264.63 2.38607 24:15.2;8:10.57;19:12.65;22:14.6;23:13.54 19:-3.74;22:-3.51;8:-3.51;23:-3.49;15:-4.11;24:-2.9 null null null OC[C@H]1O[C@@H](Oc2ccc3c(c2O)oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O HOIXTKAYCMNVMY-PVOAASPHSA-N 17989;14096;23561;4322 InChI=1S/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1-6-2-4-9(17)24-14(6)11(7)19/h1-4,8,10,12-13,15-16,18-21H,5H2/t8-,10-,12+,13-,15-/m1/s1 C01421 DAPHNIN cpd01020 MNXM670 ga Gallate C7H5O5 169 ModelSEED -1 1 0 null 0 -171.49 1.36417 10:11.7;7:3.94;12:8.41;11:14 12:-6.71;11:-6.4;10:-6.4 null null null [O-]C(=O)c1cc(O)c(c(c1)O)O LNTHITQWFMADLM-UHFFFAOYSA-M HMDB05807 16918;11686;14291;24178;30778;24180;5268 InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)/p-1 C01424 ga CPD-183 cpd01021 MNXM724756 Glu-Glu Glu-Glu C10H14N2O7 274 ModelSEED -2 1 0 null 0 -271.11 0.886009 7:2.67;2:15.06;14:4.29;18:3.71 2:-4.69;13:7.75 null null null [O-]C(=O)CC[C@@H](C(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])[NH3+] KOSRFJWDECSPRO-WDSKDSINSA-L HMDB28818 5390 InChI=1S/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-2/t5-,6-/m0/s1 C01425 CPD-13219 cpd01022 MNXM3041 lac-R Lactate C3H5O3 89 ModelSEED -1 1 0 null 0 -123.17 0.251966 5:3.78;4:14.53 4:-3.57 null null null [O-]C(=O)[CH](O)C JVTAAEKCZFNVCJ-UHFFFAOYSA-M 24996;28358;24998;6351;78320 InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1 C01432 Lactate cpd01023 MNXM1570 Loganin Loganin C17H26O10 390 ModelSEED 0 1 0 null 0 -319.17 3.13049 25:14.44;26:13.52;14:15.38;22:12.65;27:14.9 17:-4.02;22:-3.74;25:-3.51;26:-3.49;27:-2.9;14:-2.84 null null null OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)[C@H](C3)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O AMBQHHVBBHTQBF-UOUCRYGSSA-N 15771;132709;14525;25069;6513 InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1 C01433 LOGANIN cpd01024 MNXM714 metha Methane CH4 16 ModelSEED 0 1 0 null 0 -8.2051 0.5 null null null C VNWKTOKETHGBQD-UHFFFAOYSA-N HMDB02714 16183;14585;25220;6811;29360;29434;29438 InChI=1S/CH4/h1H4 C01438 ch4 CH4;METHYL-GROUP cpd01025 MNXM12436 Neamine Neamine C12H30N4O6 326 ModelSEED 4 1 0 null 0 -197.6 2.56575 1:13.53;2:14.94;21:14.37;22:12.96 10:7.57;2:-3.33;20:8.18;9:9.67;19:8.85;21:-3.38 null null null [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)[NH3+] SYJXFKPQNSDJLI-HKEUSBCWSA-R 65076;7489;46591;481318 InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/p+4/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1 C01441 CPD-14137 cpd01026 MNXM65904 Ouabain Ouabain C29H44O12 584 ModelSEED 0 1 0 null 0 -391.23 12.6472 19:14.18;33:12.63;31:13.37;23:14.81;20:14.5;21:13.83 31:-3.47;23:-2.85;20:-3.02;19:-3.17;35:-2.82;21:-3.19 null null null OC[C@@]12[C@H](O)C[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1[C@H](O)C[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O MPLJNVZJPLASQC-HBYQJFLCSA-N HMDB15224 472805;44461;7805 InChI=1S/C29H43O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,11,13,15-19,21-25,30-32,34-38H,3-6,8-10,12H2,1-2H3/q-1/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 C01443 cpd01027 MNXM3329 oxam Oxamate C2H2NO3 88 ModelSEED -1 1 0 null 0 -121.3 0.555765 5:2.48;3:15.71 3:-3.95 null null null NC(=O)C(=O)[O-] SOWBFZRMHSNYGE-UHFFFAOYSA-M 18058;14708;25740;44589;7818;58363 InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)/p-1 C01444 oxam OXAMATE cpd01028 MNXM4094 Questin Questin C16H12O5 284 ModelSEED 0 1 0 null 0 -105.3 3.05376 17:7.03;19:10.25 19:-3.75;17:-7.02;10:-6.55;8:-8.57;12:-7.65 null null null COc1cc(O)cc2c1C(=O)c1c(C2=O)cc(cc1O)C UUNPIWCQMVNINR-UHFFFAOYSA-M 16200;14997;26486;8706;57676 InChI=1S/C16H12O5/c1-7-3-9-13(11(18)4-7)16(20)14-10(15(9)19)5-8(17)6-12(14)21-2/h3-6,17-18H,1-2H3/p-1 C01448 QUESTIN cpd01029 MNXM21435 Base Q Base Q C12H16N5O3 278 ModelSEED 1 1 0 null 0 -8.06 2.40404 19:13.53;5:11.04;7:15.66;20:14.81 19:-3.34;20:-3.27;13:7.52;10:-7.83;3:4.29;5:-2.89 null null null O[C@H]1C=C[C@@H]([C@H]1O)[NH2+]Cc1c[nH]c2c1c(=O)[nH]c(n2)N WYROLENTHWJFLR-ACLDMZEESA-O HMDB01495 6782431 17433;14998;26487;8709;77674 InChI=1S/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/p+1/t6-,7-,9+/m0/s1 C01449 QUEUINE cpd01030 MNXM2561 salcn Salicin C13H18O7 286 ModelSEED 0 1 0 null 0 -206.24 1.81348 20:14.37;18:15.31;13:14.83;17:13.51;8:12.64 8:-3.74;13:-3.51;17:-3.49;20:-2.94;3:-4.11;18:-2.9 null null null OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@@H]([C@H]([C@@H]1O)O)O NGFMICBWJRZIBI-UJPOAAIJSA-N HMDB03546 17814;15058;26591;9002 InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 C01451 salcn CPD-1142 cpd01031 MNXM5703 srb-L Sorbose C6H12O6 180 ModelSEED 0 1 0 null 0 -217.42 0.819034 2:9.32;6:18.53;12:14.62;11:16.3;8:15.26;4:13.94 10:-8.53;6:-3.82;4:-3.51;12:-3.23;8:-3.37;11:-2.9 null null null OC[C@H]([C@@H]([C@H](C(=O)CO)O)O)O BJHIKXHVCXFQLS-PYWDMBMJSA-N 13022 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m1/s1 C01452 CPD-9570 cpd01032 MNXM83248 Tacrine Tacrine C13H15N2 199 ModelSEED 1 1 0 null 0 95.54 2.71758 3:8.95;10:-1.46 null null null Nc1c2CCCCc2[nH+]c2c1cccc2 YLJREFDVOIBQDA-UHFFFAOYSA-O HMDB14526 45980;45978;9389 InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)/p+1 C01453 CPD-10887 cpd01033 MNXM3331 p-tol Toluate C8H7O2 135 ModelSEED -1 1 0 null 0 -54.68 0.892358 5:4.26 null null null [O-]C(=O)c1ccc(cc1)C LPNBBFKOUUSUDB-UHFFFAOYSA-M HMDB29635 28856;20481;36635;20482;47121;9623 InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)/p-1 C01454 p_tol 4-TOLUENECARBOXYLATE cpd01034 MNXM889 tol Toluol C7H8 92 ModelSEED 0 1 0 null 0 31.63 1.16712 null null null Cc1ccccc1 YXFVVABEGXRONW-UHFFFAOYSA-N HMDB34168 17578;15248;27022;44023;9624 InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 C01455 tol TOLUENE cpd01035 MNXM2872 Tropate Tropate C9H9O3 165 ModelSEED -1 1 0 null 0 -86.3 0.813255 9:4.3;11:15.49 11:-2.68 null null null OC[CH](c1ccccc1)C(=O)[O-] JACRWUWPXAESPB-UHFFFAOYSA-M HMDB62590 17000;15268;27156;30765;27157;9756 InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1 C01456 TROPATE cpd01036 MNXM4859 Tylosin Tylosin C46H78NO17 916 ModelSEED 1 1 0 null 0 10000000 10000000 34:15.13;22:14.61;28:14.06;26:12.76;63:13.61;11:13.22 6:7.2;63:-3.47;26:-3.54;22:-3.22;60:-2.94;34:-2.91 null null null O=CC[C@H]1C[C@@H](C)C(=O)/C=C/C(=C/[C@@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)[NH+](C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)O)O)C)O)CC)CO[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1OC)OC)O)/C WBPYTXDJUQJLPQ-VMXQISHHSA-O HMDB34108 17658;15275;27172;46150;9787;77047 InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/p+1/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 C01457 TYLOSIN cpd01037 MNXM161990 Tyr-OEt Tyr-OEt C11H15NO3 209 ModelSEED 0 1 0 null 0 -76.47 1.04122 13:9.51 9:6.99;13:-5.96;12:-7.51 null null null CCOC(=O)[C@H](Cc1ccc(cc1)O)N SBBWEQLNKVHYCX-JTQLQIEISA-N 9798 InChI=1S/C11H15NO3/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8/h3-6,10,13H,2,7,12H2,1H3/t10-/m0/s1 C01458 cpd01038 MNXM2442 Vitexin Vitexin C21H19O10 431 ModelSEED -1 1 0 null 0 -274.1 3.31778 31:8.73;30:6.85;10:14.65;11:12.93;9:13.76;29:11.21 11:-3.54;29:-3.83;10:-3.5;9:-3.49;8:-2.9;31:-6.39 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(=[O+])cc(c2c1oc(cc2[O-])c1ccc(cc1)O)[O-] SGEWCQFRYRRZDC-VPRICQMDSA-M 16954;10012;15315;27308;57963 InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/p-1/t14-,17-,18+,19-,21+/m1/s1 C01460 VITEXIN cpd01039 MNXM722571 Xaa-His Xaa-His C8H10N4O3R 211 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 10052 cpd01040 MNXM6991 Xanthan Xanthan C13H10O 182 ModelSEED 0 1 0 null 0 33.1 2.83907 5:-8.73 null null null c1ccc2c(c1)Oc1c(C2)cccc1 GJCOSYZMQJWQCA-UHFFFAOYSA-N HMDB29923 10057;36441;36442 InChI=1S/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2 C01464 Xanthan cpd01041 MNXM2330 m-Cresol m-Cresol C7H8O 108 ModelSEED 0 1 0 null 0 -11.53 0.861543 7:10.13 7:-5.48 null null null Cc1cccc(c1)O RLSSMJSEOOYNOY-UHFFFAOYSA-N HMDB02048 17231;11771;1476;19988;41602 InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3 C01467 CPD-112 cpd01042 MNXM828 p-Cresol p-Cresol C7H8O 108 ModelSEED 0 1 0 null 0 -11.53 0.861543 8:10.36 8:-5.44 null null null Cc1ccc(cc1)O IWDCLRJOBJJRNH-UHFFFAOYSA-N HMDB01858;HMDB13762 17847;11981;1816;20352;44726 InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3 C01468 4crsol CPD-108 cpd01043 MNXM114600 Acacetin Acacetin C16H12O5 284 ModelSEED 0 1 0 null 0 -93.39 2.35176 7:16.26;10:11.27;14:7.29 10:-3.82;20:-6.27;8:-7.84;14:-7.03 null null null COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)[O-] DANYIYRPLHHOCZ-UHFFFAOYSA-M 15335;11915;20520;2371;57284 InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3/p-1 C01470 CPD-1095 cpd01044 MNXM2345 Propenal Propenal C3H4O 56 ModelSEED 0 1 0 null 0 -12.28 0.49031 1:15.56 4:-4.31 null null null C=CC=O HGINCPLSRVDWNT-UHFFFAOYSA-N HMDB41822 15368;13720;22214;2434 InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2 C01471 ACROLEIN cpd01045 MNXM3899 Alizarin Alizarin C14H8O4 240 ModelSEED 0 1 0 null 0 -78.84 2.88775 15:7.75;10:12.06 12:-7.4;8:-8.24;15:-7.3;10:-4.07 null null null O=C1c2ccccc2C(=O)c2c1ccc(c2O)O RGCKGOZRHPZPFP-UHFFFAOYSA-N 16866;13756;22312;2574;87354 InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H C01474 ALIZARIN cpd01046 MNXM89905 Allysine Allysine C6H11NO3 145 ModelSEED 0 1 0 null 0 -109.81 0.412821 8:15.36;6:2.25 10:-6.95;4:9.33 null null null O=CCCC[C@@H](C(=O)[O-])[NH3+] GFXYTQPNNXGICT-YFKPBYRVSA-N HMDB01263;HMDB59595 113556 17027;11519;13764;2605;17917;13052;21222;42174;6162;57988;58321 InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1 C04076 L2aadp6sa ALLYSINE cpd01047 MNXM879 Apigenin Apigenin C15H10O5 270 ModelSEED 0 1 0 null 0 -108.04 2.33062 7:16.68;10:11.27;20:8.74;14:7.28 10:-3.82;8:-7.75;14:-7.03;20:-6.39 null null null Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)[O-] KZNIFHPLKGYRTM-UHFFFAOYSA-M HMDB02124 18388;12084;22588;2768;58470 InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H/p-1 C01477 CPD-431 cpd01048 MNXM970 arsna Arsenate HAsO4 140 ModelSEED -2 1 0 null 0 10000000 10000000 2:6.32;3:3.15;4:13.54 null null null [O-][As](=O)(O)[O-] DJHGAFSJWGLOIV-UHFFFAOYSA-L HMDB12190 18231;22631;2843;22629;29125;13856;2844;48597;48600 InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-2 C01478;C11215 aso4 ARSENATE cpd01049 MNXM4476 Atropine Atropine C17H23NO3 289 ModelSEED 0 1 0 null 0 10000000 10000000 15:15.27 12:-7.22;15:-2.68;5:9.35 null null null OC[CH](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[NH+]2C RKUNBYITZUJHSG-SPUOUPEWSA-O HMDB14712;HMDB31435 16684;13866;22674;24754;2917;57858;78734 InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15+,16? C01479 ATROPINE cpd01051 MNXM158420 Casein K Casein K C5H10N2O2 130 ModelSEED 0 1 0 null 0 -70.08 1.31535 3:15.62;5:15.47 5:-3.59;3:-0.61 null null null CNC(=O)CNC(=O)C FJMAXCRRCJSCIE-UHFFFAOYSA-N 74101 InChI=1S/C5H10N2O2/c1-4(8)7-3-5(9)6-2/h3H2,1-2H3,(H,6,9)(H,7,8) cpd01052 MNXM10912 Chalcone Chalcone C15H12O 208 ModelSEED 0 1 0 null 0 52.48 1.75525 5:16.91 6:-7.3 null null null O=C(c1ccccc1)/C=C/c1ccccc1 DQFBYFPFKXHELB-VAWYXSNFSA-N HMDB03066 27618;23085;3571;48965 InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+ C01484;C15589 CHALCONE-CMPD cpd01053 MNXM3561 Chlorate Chlorate ClO3 83 ModelSEED -1 1 0 null 0 -0.8 0.5 2:8.65 null null null [O-][Cl](=O)=O XTEGARKTQYYJKE-UHFFFAOYSA-M HMDB02036 17322;23113;3607;49709;13967;49708 InChI=1S/ClHO3/c2-1(3)4/h(H,2,3,4)/p-1 C01485 CHLORATE cpd01054 MNXM2006 Chlorite Chlorite ClO2 67 ModelSEED -1 1 0 null 0 4.1 0.5 2:-4.57 null null null [O-][Cl]=O QBWCMBCROVPCKQ-UHFFFAOYSA-M HMDB02077 17441;13971;29219;23163;3618 InChI=1S/ClHO2/c2-1-3/h(H,2,3)/p-1 C01486 CHLORITE cpd01055 MNXM1919 all-D D-Allose C6H12O6 180 ModelSEED 0 1 0 null 0 -218.28 1.54422 8:15.28;12:13.87;10:14.69;6:13.03;11:11.61 12:-3.73;10:-3.51;11:-4.26;3:-4.09;6:-3.49;8:-2.9 null null null OC[C@H]1O[CH](O)[C@@H]([C@@H]([C@@H]1O)O)O WQZGKKKJIJFFOK-IVMDWMLBSA-N 4093 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1 C01487 all__D ALLOSE;D-Allopyranose cpd01056 MNXM3571 D-Apiose D-Apiose C5H10O5 150 ModelSEED 0 1 0 null 0 -180.96 0.651122 7:12.11;9:15.94;8:15.25;2:11.03;5:13.3 10:-7.64;5:-3.78;7:-3.81;8:-3.08;9:-3.08 null null null O=C[C@@H](C(CO)(CO)O)O AVGPOAXYRRIZMM-BYPYZUCNSA-N HMDB29941 16689;12911;20908;4099;57860 InChI=1S/C5H10O5/c6-1-4(9)5(10,2-7)3-8/h1,4,7-10H,2-3H2/t4-/m0/s1 C01488 D-APIOSE cpd01057 MNXM3573 D-Iditol D-Iditol C6H14O6 182 ModelSEED 0 1 0 null 0 -225.44 0.98839 6:15.06;10:13.67;11:16.18;4:12.93;12:15.65;8:14.4 6:-3.49;4:-3.49;11:-2.9;12:-2.9;8:-3.36;10:-3.36 null null null OC[C@H]([C@@H]([C@H]([C@@H](CO)O)O)O)O FBPFZTCFMRRESA-ZXXMMSQZSA-N 17459;12993;21042;4198 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m1/s1 C01489 CPD-357 cpd01058 MNXM92312 Farnesol Farnesol C15H26O 222 ModelSEED 0 1 0 null 0 37.5 1.5241 16:16.33 16:-2.22 null null null null cpd01059 MNXM573 frlt Ferulate C10H9O4 193 ModelSEED -1 1 0 null 0 -96.58 1.31801 13:3.77;9:9.98 7:-6.6;9:-5.09 null null null COc1cc(/C=C/C(=O)[O-])ccc1O KSEBMYQBYZTDHS-HWKANZROSA-M HMDB00954;HMDB00537 17620;14260;24030;29100;42445;5046;29749;11848;14259;24029 InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/p-1/b5-3+ C01494 fer FERULIC-ACID cpd01060 MNXM4588 Flavonol Flavonol C15H9O3 237 ModelSEED -1 1 0 null 0 -19.16 2.43031 9:5.29 14:-8.42;9:-7.05 null null null O=c1c(O)c(oc2c1cccc2)c1ccccc1 HVQAJTFOCKOKIN-UHFFFAOYSA-N HMDB31816 5078;71993 InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H C01495 CPD-3261 cpd01061 MNXM1558 Geranial Geranial C10H16O 152 ModelSEED 0 1 0 null 0 17.34 1.03801 3:16.05 8:-4.06 null null null O=C/C=C(/CCC=C(C)C)\C WTEVQBCEXWBHNA-JXMROGBWSA-N HMDB35078;HMDB35092 16980;14296;24218;5327;23316 InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+ C01499 GERANIAL cpd01062 MNXM798 Geraniol Geraniol C10H18O 154 ModelSEED 0 1 0 null 0 9.41 1.02342 8:16.33 8:-2.22 null null null OC/C=C(/CCC=C(C)C)\C GLZPCOQZEFWAFX-JXMROGBWSA-N HMDB05812;HMDB05804;HMDB35155 17447;14297;24219;5329;24221;29452;24220;7523 InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+ C01500;C09871 CPD-7978;GERANIOL cpd01063 MNXM5776 Guaiacol Guaiacol C7H8O2 124 ModelSEED 0 1 0 null 0 -34.73 0.953269 6:9.98 4:-6.58;6:-5.1 null null null COc1ccccc1O LHGVFZTZFXWLCP-UHFFFAOYSA-N HMDB01398 28591;24434;5549 InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3 C01502;C15572 CPD-400;Guaiacols cpd01064 MNXM1480 Indanone Indanone C9H8O 132 ModelSEED 0 1 0 null 0 7.97 1.47761 7:16.21 8:-7.47 null null null O=C1CCc2c1cccc2 QNXSIUBBGPHDDE-UHFFFAOYSA-N HMDB59602 17404;14437;19056;5892;38132;53096 InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2 C01504 1-INDANONE cpd01065 MNXM58907 Kallidin Kallidin C56H88N17O12 1190 ModelSEED 3 1 0 null 0 -221.32 7.16063 79:2.89 28:7.41;29:-1.2;82:-0.56;37:11.69;42:10.19;85:12.3 null null null OC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])CCCNC(=[NH2+])N)Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])[NH3+])CCCNC(=[NH2+])N FYSKZKQBTVLYEQ-FSLKYBNLSA-Q 6102 InChI=1S/C56H85N17O12/c57-24-8-7-18-36(58)46(76)67-37(19-9-25-63-55(59)60)51(81)73-29-13-23-44(73)53(83)72-28-11-21-42(72)49(79)65-32-45(75)66-39(30-34-14-3-1-4-15-34)47(77)70-41(33-74)52(82)71-27-12-22-43(71)50(80)69-40(31-35-16-5-2-6-17-35)48(78)68-38(54(84)85)20-10-26-64-56(61)62/h1-6,14-17,36-44,74H,7-13,18-33,57-58H2,(H,65,79)(H,66,75)(H,67,76)(H,68,78)(H,69,80)(H,70,77)(H,84,85)(H4,59,60,63)(H4,61,62,64)/p+3/t36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1 C01505 cpd01066 MNXM3633 L-Iditol L-Iditol C6H14O6 182 ModelSEED 0 1 0 null 0 -225.44 0.98839 6:15.06;10:13.67;11:16.18;4:12.93;12:15.65;8:14.4 6:-3.49;4:-3.49;11:-2.9;12:-2.9;8:-3.36;10:-3.36 null null null OC[C@@H]([C@H]([C@@H]([C@H](CO)O)O)O)O FBPFZTCFMRRESA-UNTFVMJOSA-N HMDB11632 18202;13125;21334;6249 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1 C01507 CPD-369 cpd01067 MNXM4641 lyx-L L-Lyxose C5H10O5 150 ModelSEED 0 1 0 null 0 -180.06 1.36935 8:14.07;10:11.62;4:15.14;6:13.13 6:-3.73;4:-3.51;10:-4.26;8:-3.37;9:-3.9 null null null O[C@H]1CO[CH]([C@@H]([C@@H]1O)O)O SRBFZHDQGSBBOR-AEQNFAKKSA-N 62321 InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5?/m0/s1 C01508 lyx__L CPD-15867 cpd01068 MNXM3638 L-Xylose L-Xylose C5H10O5 150 ModelSEED 0 1 0 null 0 -181.62 1.36935 10:15.03;8:13.24;6:11.62;7:14.38 7:-3.73;8:-3.51;6:-4.26;4:-4.09;10:-2.9 null null null OC[C@@H]1O[CH]([C@H]([C@@H]1O)O)O PYMYPHUHKUWMLA-WISUUJSJSA-N 17979;13189;21424;58338;6325 InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m1/s1 C01510 CPD-15378 cpd01069 MNXM2252 Loganate Loganate C16H23O10 375 ModelSEED -1 1 0 null 0 -323.32 3.09815 24:14.44;25:13.52;14:15.38;15:4.26;21:12.65;26:14.9 17:-4.02;21:-3.74;24:-3.51;25:-3.49;26:-2.9;14:-2.84 null null null OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)[C@H](C3)O)C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O JNNGEAWILNVFFD-CDJYTOATSA-M 18052;14524;25067;30632;25068;6512 InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/p-1/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1 C01512 LOGANATE cpd01070 MNXM4029 Lupinate Lupinate C13H18N6O3 306 ModelSEED 0 1 0 null 0 7.17 2.84347 17:1.68;22:15.1 15:8.89;6:-3.24;4:-9.76;10:3.92;22:-2.76 null null null OC/C(=C/CNc1ncnc2c1ncn2C[C@H](C(=O)[O-])[NH3+])/C LJJHXRRUVASJDX-WWQRDVDESA-N 15877;14535;25082;30885;25083;30886;58927;6572 InChI=1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/b8-2+/t9-/m0/s1 C01513 CPD-669 cpd01071 MNXM1086 Luteolin Luteolin C15H10O6 286 ModelSEED 0 1 0 null 0 -147.52 2.49055 9:16.79;20:8.36;14:7.25;21:11.86;12:11.14 12:-3.82;20:-6.32;10:-7.75;21:-6.72;14:-7.03 null null null [O-]c1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O IQPNAANSBPBGFQ-UHFFFAOYSA-M HMDB05800 15864;12082;14536;25086;6578;57545 InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H/p-1 C01514 5734-TETRAHYDROXYFLAVONE cpd01072 MNXM1027 Morphine Morphine C17H19NO3 285 ModelSEED 0 1 0 null 0 10000000 10000000 18:13.93;20:10.19 18:-3.27;20:-5.08;16:8.48;10:-7.3 null null null O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2[NH+](CC3)C)ccc1O BQJCRHHNABKAKU-KBQPJGBKSA-O HMDB14440 17303;14622;25419;44202;7001;58097 InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/p+1/t10-,11+,13-,16-,17-/m0/s1 C01516 MORPHINE cpd01073 MNXM158681 Naproxen Naproxen C14H13O3 229 ModelSEED -1 1 0 null 0 -65.089 2.19199 16:4.19 12:-6.27 null null null COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)[O-])C CMWTZPSULFXXJA-VIFPVBQESA-M HMDB01923 59527;7476;603695 InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/p-1/t9-/m0/s1 C01517 CPD-15518 cpd01074 MNXM2409 Nigerose Nigerose C12H22O11 342 ModelSEED 0 1 0 null 0 -376.76 3.02215 21:14.49;9:13.95;17:12.58;7:13.13;14:11.58;22:13.54 17:-3.74;21:-3.51;7:-3.5;22:-3.49;18:-2.9;23:-2.9 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O QIGJYVCQYDKYDW-NSYYTRPSSA-N 7570 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11?,12-/m1/s1 C01518 3-BETA-D-GLUCOSYLGLUCOSE cpd01075 MNXM38400 Pregnane Pregnane C21H36 288 ModelSEED 0 1 0 null 0 33.61 7.3105 null null null CC[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCCC2 JWMFYGXQPXQEEM-NUNROCCHSA-N 20674;8386 InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16-,17-,18-,19-,20-,21+/m0/s1 C01523 cpd01076 MNXM4807 Ricinine Ricinine C8H8N2O2 164 ModelSEED 0 1 0 null 0 -9.35 5.11075 6:-9.84;7:-3.1 null null null N#Cc1c(OC)ccn(c1=O)C PETSAYFQSGAEQY-UHFFFAOYSA-N HMDB42006 18043;15052;26574;8853 InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3 C01526 RICININE cpd01077 MNXM4822 Scopolin Scopolin C16H18O9 354 ModelSEED 0 1 0 null 0 -249.98 2.39357 22:15.2;23:13.53;25:12.65;24:14.6 12:-6.43;25:-3.74;24:-3.51;23:-3.49;16:-4.11;22:-2.9 null null null OC[C@H]1O[C@@H](Oc2cc3oc(=O)ccc3cc2OC)[C@@H]([C@H]([C@@H]1O)O)O SGTCGCCQZOUMJJ-YMILTQATSA-N 16065;15068;26612;9058 InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1 C01527 SCOPOLIN cpd01078 MNXM92652 seln Selenide H2Se 81 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [SeH2] SPVXKVOXSXTJOY-UHFFFAOYSA-M HMDB11110 5357660 15076;16503;24638;47675;9089;29317;30485 InChI=1S/H2Se/h1H2/p-1 C01528 seln CPD-678;SE-2 cpd01079 MNXM81795 Selenium Selenium Se 79 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [Se] MFSBVGSNNPNWMD-UHFFFAOYSA-N HMDB01349 60871 InChI=1S/Se/q+2 C01529 cpd01080 MNXM236 ocdca Octadecanoate C18H35O2 283 ModelSEED -1 1 0 null 0 -60.83 1.41339 15:4.95 null null null CCCCCCCCCCCCCCCCCC(=O)[O-] QIQXTHQIDYTFRH-UHFFFAOYSA-M HMDB00827 428198 25629;231588;28842;25631;45710 InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/p-1 C01530 ocdca STEARIC_ACID cpd01081 MNXM7790 Sulindac Sulindac C20H16FO3S 355 ModelSEED -1 1 0 null 0 10000000 10000000 20:19.37;24:4.09 21:-6.66 null null null [O-]C(=O)CC1=C(C)/C(=C/c2ccc(cc2)S(=O)C)/c2c1cc(F)cc2 MLKXDPUZXIRXEP-MFOYZWKCSA-M HMDB14743 9352;93811 InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/p-1/b17-9- C01531 CPD0-2556 cpd01082 MNXM6446 Syringin Syringin C17H24O9 372 ModelSEED 0 1 0 null 0 -235.12 2.45182 23:13.53;26:15.76;24:14.56;25:12.65;22:15.1 25:-3.74;24:-3.51;23:-3.49;16:-4.11;22:-2.9;26:-2.53 null null null OC/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O QJVXKWHHAMZTBY-GCPOEHJPSA-N 9380 InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1 C01533 CPD-63 cpd01084 MNXM4867 Urethane Urethane C3H7NO2 89 ModelSEED 0 1 0 null 0 -89.59 0.654476 4:15.47 4:-1.21 null null null CCOC(=O)N JOYRKODLDBILNP-UHFFFAOYSA-N HMDB31219 17967;15295;27225;9892 InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5) C01537 URETHAN cpd01085 MNXM4871 Viomycin Viomycin C25H46N13O10 688 ModelSEED 3 1 0 null 0 10000000 10000000 1:12.97;11:15.2;21:11.62;16:13.78 11:-4.42;32:9.5;1:-4.9;46:-3.19;47:8.93;30:10.28 null null null [NH3+]CCC[C@@H](CC(=O)N[C@H]1CNC(=O)[C@@H](NC(=O)/C(=C/NC(=O)N)/NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CO)CO)[C@H]1C[C@H](O)NC(=[NH2+])N1)[NH3+] GXFAIFRPOKBQRV-GHXCTMGLSA-Q 15782;15312;27296;579539;9995;60081;94788 InChI=1S/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/p+3/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1 C01540 VIOMYCIN cpd01086 MNXM145354 Warfarin Warfarin C19H15O4 307 ModelSEED -1 1 0 null 0 -47.26 2.35149 18:19.45;8:3.83 19:-7.53;10:-6.9;8:-7.68 null null null CC(=O)C[CH](c1c(=O)oc2c(c1[O-])cccc2)c1ccccc1 PJVWKTKQMONHTI-UHFFFAOYSA-M HMDB01935 87732 InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/p-1 C01541 cpd01087 MNXM5247 o-Cresol o-Cresol C7H8O 108 ModelSEED 0 1 0 null 0 -11.53 0.861543 6:10.37 6:-5.46 null null null Cc1ccccc1O QWVGKYWNOKOFNN-UHFFFAOYSA-N HMDB02055 28054;10609;25617 InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3 C01542 CPD-109 cpd01088 MNXM2705 CPD-371 1-Octanal C8H16O 128 ModelSEED 0 1 0 null 0 -24.33 0.562401 5:15.56 9:-6.94 null null null CCCCCCCC=O NUJGJRNETVAIRJ-UHFFFAOYSA-N HMDB01140 17935;11268;25641;659 InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3 C01545 octal CPD-371 cpd01089 MNXM4290 2-Furoate 2-Furoate C5H3O3 111 ModelSEED -1 1 0 null 0 -86.12 1.37918 5:3.12 4:-4.6 null null null [O-]C(=O)c1ccco1 SMNDYUVBFMFKNZ-UHFFFAOYSA-M HMDB00617 16739;11577;19582;30845;1101;19583;42470 InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)/p-1 C01546 2-FUROATE cpd01090 MNXM3206 Ethyne Ethyne C2H2 26 ModelSEED 0 1 0 null 0 125.08 9.51938 null null null C#C HSFWRNGVRCDJHI-UHFFFAOYSA-N 27518;22199;2419;42285;30081;55390 InChI=1S/C2H2/c1-2/h1-2H C01548 ACETYLENE cpd01091 MNXM8260 Agaritine Agaritine C12H17N3O4 267 ModelSEED 0 1 0 null 0 -108.99 1.4451 19:2.01;13:15.09;7:11.19 17:9.3;4:-4.01;13:-2.78;7:-0.41 null null null OCc1ccc(cc1)NNC(=O)CC[C@@H](C(=O)[O-])[NH3+] SRSPQXBFDCGXIZ-JTQLQIEISA-N 15336;13746;22272;2510;57285 InChI=1S/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/t10-/m0/s1 C01550 AGARITINE cpd01092 MNXM612 alltn Allantoin C4H5N4O3 158 ModelSEED -1 1 0 null 0 -116.06 1.96587 6:8.15;1:16.89;2:18.04;4:13.82 2:-5;4:-4.03;6:-5.89 null null null [O-]c1nc([nH]c1NC(=O)N)[O-] POJWUDADGALRAB-UHFFFAOYSA-N HMDB00462 15676;13761;22354;2594;74345 InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) C01551 alltn ALLANTOIN cpd01093 MNXM41718 Amastatin Amastatin C21H37N4O8 473 ModelSEED -1 1 0 null 0 -288.57 2.4143 25:5.06;28:12.76;13:15.76;6:15.25;2:14.68;21:2.75 13:-4.69;30:8.77;6:-4.85;2:-4.5;28:-3.77 null null null CC(C[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])CC(=O)[O-])C(C)C)C(C)C)O)[NH3+])C QFAADIRHLBXJJS-ZAZJUGBXSA-M 2624 InChI=1S/C21H38N4O8/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33)/p-1/t12-,13+,15+,16+,17+/m1/s1 C01552 cpd01094 MNXM95263 mAMSA mAMSA C21H20N3O3S 394 ModelSEED 1 1 0 null 0 10000000 10000000 15:15.87;24:7.88 7:8.58;15:-3.36 null null null COc1cc(ccc1Nc1c2ccccc2[nH+]c2c1cccc2)NS(=O)(=O)C XCPGHVQEEXUHNC-UHFFFAOYSA-N InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23) cpd01095 MNXM38329 Androstane Androstane C19H32 260 ModelSEED 0 1 0 null 0 33.98 7.38992 null null null C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C QZLYKIGBANMMBK-UGCZWRCOSA-N 28859;20638;2712;35509 InChI=1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14-,15+,16+,17+,18+,19+/m1/s1 C01554 cpd01096 MNXM42435 Apramycin Apramycin C21H46N5O11 544 ModelSEED 5 1 0 null 0 -342.12 4.81384 33:12.72;30:13.91;23:13.36 34:8.61;24:8.18;22:9.73;30:-3.38;25:9.08;31:7.58 null null null C[NH2+][C@@H]1[C@H](O[C@@H]2[C@@H]([C@@H]1O)O[C@@H]([C@@H](C2)[NH3+])O[C@@H]1[C@@H]([NH3+])C[C@H]([C@@H]([C@H]1O)O)[NH3+])O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)[NH3+] XZNUGFQTQHRASN-XQENGBIVSA-S 2790;40708 InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/p+5/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-/m1/s1 C01555 CPD-14157 cpd01097 MNXM4481 Bergapten Bergapten C12H8O4 216 ModelSEED 0 1 0 null 0 -69.97 3.05717 16:-7.69;14:-2.82;6:-6.92 null null null COc1c2ccc(=O)oc2cc2c1cco2 BGEBZHIAGXMEMV-UHFFFAOYSA-N HMDB30637 18293;12142;12714;18235;20599;2087;21959;3067 InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 C01557 5-METHOXYFURANOCOUMARIN cpd01098 MNXM44289 bilea Bile acid C24H39O5 407 ModelSEED -1 1 0 null 0 -165.99 7.10531 26:18.3;28:4.48 26:-1.47;10:-0.73;19:-0.16 null null null O[C@@H]1CCC2([C@@H](C1)C[C@H]([CH]1[CH]2C[C@H](O)C2([CH]1CC[CH]2[CH](CCC(=O)[O-])C)C)O)C 193416;193448;193479 22868;3098;36235 C01558 bilea cpd01099 MNXM812 Calcidiol Calcidiol C27H44O2 400 ModelSEED 0 1 0 null 0 72.42 7.52093 29:18.53;25:18.38 25:-1.59;29:-0.98 null null null O[C@H]1CCC(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(O)(C)C)C)C)/C1 JWUBBDSIWDLEOM-DTOXIADCSA-N HMDB03550;HMDB05997 209804;209906;350136 17933;13931;19815;3304;46387;94743 InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1 C01561 CALCIDIOL cpd01100 MNXM1815 Calycosin Calycosin C16H12O5 284 ModelSEED 0 1 0 null 0 -93.39 2.35176 21:9.22;20:7.47 21:-5.52;20:-6.99;8:-7.88;17:-6.59 null null null COc1ccc(cc1O)c1coc2c(c1=O)ccc(c2)[O-] ZZAJQOPSWWVMBI-UHFFFAOYSA-M 17793;13938;22989;3334;77992 InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3/p-1 C01562 CPD-9539 cpd01101 MNXM742 Carbamate Carbamate CH2NO2 60 ModelSEED -1 1 0 null 0 -95.7 0.5 3:3.92 null null null [O-]C(=O)N KXDHJXZQYSOELW-UHFFFAOYSA-M HMDB03551 13941;28616;22504;23002;3386;44573 InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)/p-1 C01563 cbm CARBAMATE cpd01102 MNXM4517 Cetraxate Cetraxate C17H23NO4 305 ModelSEED 0 1 0 null 0 -103.77 1.47495 21:3.5 11:-7.22;8:10.22 null null null [NH3+]C[C@@H]1CC[C@H](CC1)C(=O)Oc1ccc(cc1)CCC(=O)[O-] FHRSHSOEWXUORL-HDJSIYSDSA-N 17340;13957;23082;3563;58112 InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)/t13-,14- C01564 CETRAXATE cpd01103 MNXM4538 Cyanamide Cyanamide CH2N2 42 ModelSEED 0 1 0 null 0 11.54 4.9323 2:18.73 null null null NC#N XZMCDFZZKTWFGF-UHFFFAOYSA-N 16698;14036;23418;3967;41585;64302 InChI=1S/CH2N2/c2-1-3/h2H2 C01566 CPD-657 cpd01104 MNXM48350 Cytomycin Cytomycin C17H23N7O5 405 ModelSEED 0 1 0 null 0 -66.27 3.64871 15:15.12;16:3.42 28:11.7;15:-3.47;23:-1.48;9:2.79;3:-4.53;18:-7.3 null null null O=C(N[CH]1C=C[CH](O[CH]1C(=O)[O-])n1ccc(nc1=O)N)C[CH]1CCN(C(=[NH2+])N1)C NXYZPLILSHUEBR-LBLJTAPMSA-N 4071 InChI=1S/C17H23N7O5/c1-23-6-4-9(20-16(23)19)8-12(25)21-10-2-3-13(29-14(10)15(26)27)24-7-5-11(18)22-17(24)28/h2-3,5,7,9-10,13-14H,4,6,8H2,1H3,(H2,19,20)(H,21,25)(H,26,27)(H2,18,22,28)/t9?,10-,13+,14-/m0/s1 C01567 CPD-17174 cpd01105 MNXM3962 D-Apiitol D-Apiitol C5H12O5 152 ModelSEED 0 1 0 null 0 -190.44 0.64578 10:16.04;6:14.87;8:12.69;1:15.46;7:14.04 8:-3.76;7:-3.49;6:-3.08;10:-3.08;1:-2.9 null null null OC[C@@H](C(CO)(CO)O)O SDXWEZQDLHNYFR-BYPYZUCNSA-N HMDB33730 17702;12910;20907;4098;48310 InChI=1S/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2/t4-/m0/s1 C01569 CPD-362 cpd01106 MNXM8497 D-Leucine D-Leucine C6H13NO2 131 ModelSEED 0 1 0 null 0 -84.87 0.446773 6:2.79 4:9.52 null null null [NH3+][C@@H](C(=O)[O-])CC(C)C ROHFNLRQFUQHCH-RXMQYKEDSA-N HMDB13773 28225;21045;41908;4202;32623;32624 InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 C01570 CPD-12150 cpd01107 MNXM1043 dca Decanoate C10H19O2 171 ModelSEED -1 1 0 null 0 -73.79 0.719422 9:4.95 null null null CCCCCCCCCC(=O)[O-] GHVNFZFCNZKVNT-UHFFFAOYSA-M HMDB00511 27689;125804;23570;30813;23572;41906;4347 InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/p-1 C01571 CPD-3617 cpd01108 MNXM4570 Digallate Digallate C14H9O9 321 ModelSEED -1 1 0 null 0 -293.68 2.72219 8:12.53;21:11.39;14:3.91;23:7.29;13:9.27;22:13.51 12:-7.04;22:-5.9;21:-5.9;13:-6.41;8:-4.77;23:-6.71 null null null O=C(c1cc(O)c(c(c1)O)O)Oc1cc(cc(c1O)O)C(=O)[O-] COVFEVWNJUOYRL-UHFFFAOYSA-M 17866;14142;23722;30814;23723;4543 InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)/p-1 C01572 CPD-1118 cpd01109 MNXM2881 Ephedrine Ephedrine C10H16NO 166 ModelSEED 1 1 0 null 0 -1.09 1.25264 11:13.9 11:-3.28;9:9.52 null null null O[C@@H]([C@@H]([NH2+]C)C)c1ccccc1 KWGRBVOPPLSCSI-WPRPVWTQSA-O HMDB15451 15407;10776;132176;18483;4801;57295 InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10-/m0/s1 C01575 --EPHEDRINE cpd01110 MNXM17601 VP-16 VP-16 C29H32O13 588 ModelSEED 0 1 0 null 0 -335.47 6.5139 42:12.74;28:9.33;40:14.2 28:-5.42;42:-3.74;29:-4.09;35:-5.4;38:-3.38;40:-3.52 null null null COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@H]1O)O)C VJJPUSNTGOMMGY-MRVIYFEKSA-N HMDB14911 4911 InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1 C01576 CPD-16754 cpd01111 MNXM54810 GDPhexose GDPhexose C16H23N5O16P2 603 ModelSEED -2 1 0 null 0 -673.08 3.70081 37:14.24;23:2.35;14:13.19;15:10.16;27:1.66;34:12.56 9:3.01;34:-3.74;37:-3.51;14:-3.66;15:-4.25;6:-1.18 null null null OC[CH]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2nc(N)[nH]c3=O)[O-])[O-])[CH]([CH]([CH]1O)O)O 16800;13339;5224;21167 C01581 cpd01112 MNXM162496 cbs_337 Galactose C6H12O6 180 ModelSEED 0 1 0 null 0 -218.28 1.54422 8:15.28;12:13.87;10:14.69;6:13.03;11:11.61 12:-3.73;10:-3.51;11:-4.26;3:-4.09;6:-3.49;8:-2.9 null null null OC[C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O GZCGUPFRVQAUEE-KCDKBNATSA-N 17118;20956 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1 C01582 CPD-15590;D-Galactose cpd01113 MNXM1653 hxa Hexanoate C6H11O2 115 ModelSEED -1 1 0 null 0 -80.27 0.384114 5:5.09 null null null CCCCCC(=O)[O-] FUZZWVXGSFPDMH-UHFFFAOYSA-M HMDB00535;HMDB61883 17120;14398;24569;30776;24571;40213;5702 InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/p-1 C01585 hxa HEXANOATE cpd01114 MNXM527138 bgly Hippurate C9H8NO3 178 ModelSEED -1 1 0 null 0 -83.63 1.04806 5:15.09;12:3.09 5:-3.26 null null null O=C(c1ccccc1)NCC(=O)[O-] QIAFMBKCNZACKA-UHFFFAOYSA-N InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) cpd01115 MNXM724821 Ibuprofen Ibuprofen C13H17O2 205 ModelSEED -1 1 0 null 0 -48.65 0.967003 1:4.85 null null null CC(Cc1ccc(cc1)[CH](C(=O)[O-])C)C HEFNNWSXXWATRW-UHFFFAOYSA-M HMDB01925;HMDB01872 132922;5855 InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/p-1 C01588 cpd01116 MNXM4262 Imidazole Imidazole C3H4N2 68 ModelSEED 0 1 0 null 0 33.78 1.22383 5:13.4 3:6.97 null null null c1ncc[nH]1 RAXXELZNTBOGNW-UHFFFAOYSA-N HMDB01525 14434;16069;24772;5872;30366;50059;33136;43380;51802 InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5) C01589 CPD-19703;IMIDAZOLE-RING cpd01117 MNXM3629 Kievitone Kievitone C20H20O6 356 ModelSEED 0 1 0 null 0 -128.45 2.62878 10:11.39;7:16.58;26:10.69;21:8.74;15:7.06 10:-3.82;21:-6.08;26:-6.02;15:-7.08;8:-8.34;6:-6.73 null null null CC(=CCc1c(O)cc(c2c1OC[CH](C2=O)c1ccc(cc1O)O)O)C MERHMOCEIBOOMA-UHFFFAOYSA-N HMDB34213 16832;14493;24984;6135;57914 InChI=1S/C20H20O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3 C01590 KIEVITONE-CPD cpd01118 MNXM59990 Leupeptin Leupeptin C20H39N6O4 427 ModelSEED 1 1 0 null 0 -106.11 2.95985 15:15.76;11:16.49;6:14.67;2:15.19 15:-4.04;27:-0.86;30:12.07;2:-4.45;21:-7.35;6:-3.97 null null null O=C[CH](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)CC(C)C)CCCNC(=[NH2+])N GDBQQVLCIARPGH-ULQDDVLXSA-O 6426 InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)/p+1/t15-,16-,17-/m0/s1 C01591 LEUPEPTIN cpd01119 MNXM2391 Licodione Licodione C15H12O5 272 ModelSEED 0 1 0 null 0 -113.52 1.98692 5:11.15;20:7.17;8:9.23;14:7.87 14:-6.98;13:-7.34;20:-6.93;8:-6.26;6:-8.28 null null null Oc1ccc(cc1)C(=O)CC(=O)c1ccc(cc1O)O QIEKMEBGIJSGGB-UHFFFAOYSA-M 18131;14505;25033;6454;77711 InChI=1S/C15H12O5/c16-10-3-1-9(2-4-10)13(18)8-15(20)12-6-5-11(17)7-14(12)19/h1-7,16-17,19H,8H2/p-1 C01592 LICODIONE cpd01120 MNXM4034 Limonoate Limonoate C26H32O10 504 ModelSEED -2 1 0 null 0 -318.76 9.88503 15:17.21;17:3.3;20:13.52;35:4.19;29:15.02 20:-3.44;31:-3.32;27:-2.79;29:-2.79;5:-3.9 null null null OC[C@]12[C@H](CC(=O)[O-])OC([C@@H]1CC(=O)[C@@]1([C@@H]2CC[C@@]([C@]21O[C@@H]2C(=O)[O-])(C)[C@H](c1cocc1)O)C)(C)C WOJQWDNWUNSRTA-MSGMIQHVSA-L 16419;14510;25041;6466;57763 InChI=1S/C26H34O10/c1-22(2)15-9-16(28)24(4)14(25(15,12-27)17(35-22)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,27,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/p-2/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 C01593 LIMONOATE cpd01121 MNXM4035 Linamarin Linamarin C10H17NO6 247 ModelSEED 0 1 0 null 0 -190.66 5.17325 16:15.2;7:12.65;11:14.6;15:13.54 7:-3.74;2:-3.96;11:-3.51;15:-3.49;4:-5.97;16:-2.9 null null null OC[C@H]1O[C@@H](OC(C#N)(C)C)[C@@H]([C@H]([C@@H]1O)O)O QLTCHMYAEJEXBT-ZEBDFXRSSA-N HMDB33699 16441;14512;25043;6470 InChI=1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1 C01594 LINAMARIN cpd01122 MNXM293 Linoleate Linoleate C18H31O2 279 ModelSEED -1 1 0 null 0 -16.11 1.4392 15:4.99 null null null CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-] OYHQOLUKZRVURQ-HZJYTTRNSA-M HMDB00673 2046044 17351;25047;42395;6479;30245;12272;14515;20826 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9- C01595 lnlc LINOLEIC_ACID cpd01123 MNXM902 malm Maleamate C4H4NO3 114 ModelSEED -1 1 0 null 0 -101.26 0.860257 7:3.34;3:15.7 3:-0.85 null null null [O-]C(=O)/C=C\C(=O)N FSQQTNAZHBEJLS-UPHRSURJSA-M 16146;14557;25116;29045;14558;25117;6652 InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/p-1/b2-1- C01596 malm MALEAMATE cpd01124 MNXM1114 Melatonin Melatonin C13H16N2O2 232 ModelSEED 0 1 0 null 0 0.21 1.74116 5:16.48;13:15.9 13:-0.21;3:-1.06 null null null COc1ccc2c(c1)c(CCNC(=O)C)c[nH]2 DRLFMBDRBRZALE-UHFFFAOYSA-N HMDB01389 209934 16796;14577;25180;6730 InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) C01598 N-ACETYL-5-METHOXY-TRYPTAMINE cpd01125 MNXM92501 NDP-hexose NDP-hexose C11H19O15P2R 454 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)*)[O-])[O-])[CH]([CH]([CH]1O)O)O C01600 NDP-HEXOSE cpd01126 MNXM12480 nona Nonanoate C9H17O2 157 ModelSEED -1 1 0 null 0 -75.41 0.633984 9:5.23 null null null CCCCCCCCC(=O)[O-] FBUKVWPVBMHYJY-UHFFFAOYSA-M HMDB00847 29019;25861;7616;32361 InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)/p-1 C01601 C01601;nona CPD-8505 cpd01128 MNXM12641 Phlorizin Phlorizin C21H24O10 436 ModelSEED 0 1 0 null 0 -279.91 2.70861 10:8.86;28:13.53;16:7.05;20:12.65;31:9.62;25:14.6 20:-3.74;25:-3.51;10:-6.31;28:-3.49;31:-5.96;29:-2.9 null null null OC[C@H]1O[C@@H](Oc2cc(O)cc(c2C(=O)CCc2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O IOUVKUPGCMBWBT-QNDFHXLGSA-N HMDB36634 8113 InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 C01604 CPD-12447 cpd01129 MNXM1245 Phthalate Phthalate C8H4O4 164 ModelSEED -2 1 0 null 0 -135.68 0.997088 8:2.94;11:5.49 null null null [O-]C(=O)c1ccccc1C(=O)[O-] XNGIFLGASWRNHJ-UHFFFAOYSA-L HMDB02107 17563;14831;26090;26092;29069;14832;26093;44902;8174;30800 InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2 C01606 PHTHALATE cpd01130 MNXM1774 Phytanate Phytanate C20H39O2 311 ModelSEED -1 1 0 null 0 -64.83 1.20614 16:5.04 null null null C[CH](CCC[CH](CC(=O)[O-])C)CCC[CH](CCCC(C)C)C RLCKHJSFHOZMDR-UHFFFAOYSA-M HMDB00801;HMDB62520 389596 16285;26111;8189;37257;14834;26109 InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/p-1 C01607 PHYTANATE cpd01131 MNXM725329 Piroxicam Piroxicam C15H12N3O4S 330 ModelSEED -1 1 0 null 0 10000000 10000000 17:16.47;8:1.79 19:4.27;8:-9.18;17:-1.73 null null null O=C(C1=C([O-])c2ccccc2S(=O)(=O)N1C)Nc1ccccn1 QYSPLQLAKJAUJT-UHFFFAOYSA-M HMDB14694 8249 InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)/p-1 C01608 cpd01132 MNXM3088 pur Puromycin C22H30N7O5 472 ModelSEED 1 1 0 null 0 -13.77 3.44347 17:15.16;22:14.56;13:13.3 15:3.62;34:7.33;13:-3.53;17:-4.01;9:-3.55;22:-2.89 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1NC(=O)[C@H](Cc1ccc(cc1)OC)[NH3+])O)n1cnc2c1ncnc2N(C)C RXWNCPJZOCPEPQ-NVWDDTSBSA-O 17939;14970;26402;45182;8641;60255 InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/p+1/t14-,15+,16+,18+,22+/m0/s1 C01610 pur PUROMYCIN cpd01133 MNXM1503 stchs Stachyose C24H42O21 666 ModelSEED 0 1 0 null 0 -694.61 5.75441 32:13.69;40:12.84;29:13.19;9:12.07;17:12.5;14:14.05 40:-3.74;29:-3.74;32:-3.51;21:-3.51;43:-3.51;14:-3.52 null null null OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O UQZIYBXSHAGNOE-XNSRJBNMSA-N HMDB03553 17164;15105;26749;9248 InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 C01613 stchs;stys CPD-170 cpd01134 MNXM4112 Tauropine Tauropine C5H10NO5S 196 ModelSEED -1 1 0 null 0 -196.232 1.19672 3:-1.66;11:1.15 7:9.59 null null null [O-]C(=O)[C@H]([NH2+]CCS(=O)(=O)[O-])C VHYQDLYSULDZSO-SCSAIBSYSA-M 16461;15201;26860;9413;57779 InChI=1S/C5H11NO5S/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11)/p-1/t4-/m1/s1 C01616 CPD-305 cpd01135 MNXM983 Taxifolin Taxifolin C15H12O7 304 ModelSEED 0 1 0 null 0 -193.13 2.44277 13:12.91;21:12.26;15:7.15;22:8.63;10:11.14 15:-7.04;21:-6.29;13:-3.89;10:-3.83;5:-6.94;22:-6.3 null null null Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H](C(=O)c2c(c1)O)O CXQWRCVTCMQVQX-LSDHHAIUSA-N 17948 InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1 C01617 CPD-474 cpd01136 MNXM4840 Testolate Testolate C19H27O4 319 ModelSEED -1 1 0 null 0 -102.75 3.89317 22:4.8 19:-4.82;17:-0.58 null null null [O-]C(=O)CC[C@H]1[C@@H]2CCC3=CC(=O)CC[C@@]3([C@H]2CC[C@]1(C)O)C KMUJXIPRPXRPTP-DZBHQSCQSA-M 17525;15212;26881;9459;58177 InChI=1S/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/p-1/t14-,15+,16+,18+,19+/m1/s1 C01618 TESTOLATE cpd01137 MNXM87082 Thiorphan Thiorphan C12H14NO3S 252 ModelSEED -1 1 0 null 0 -74.504 1.23709 13:10.09;11:15.88;16:3.52 11:-4.17;13:-9.59 null null null SC[CH](C(=O)NCC(=O)[O-])Cc1ccccc1 LJJKNPQAGWVLDQ-UHFFFAOYSA-M 9568 InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)/p-1 C01619 cpd01138 MNXM1677 Threonate Threonate C4H7O5 135 ModelSEED -1 1 0 null 0 -195.82 0.506507 4:13.21;6:14.5;7:3.4;9:15.84 4:-4.08;6:-3.41;9:-2.9 null null null OC[C@@H]([C@H](C(=O)[O-])O)O JPIJQSOTBSSVTP-STHAYSLISA-M HMDB00943;HMDB62620 15243;15908;13174;21402;9573;26984;45912;49059;57561 InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3+/m0/s1 C01620 L-THREONATE cpd01139 MNXM87416 Tolrestat Tolrestat C16H13F3NO3S 356 ModelSEED -1 1 0 null 0 10000000 10000000 23:3.45 15:-6.53;13:-0.88 null null null COc1ccc2c(c1C(F)(F)F)cccc2C(=S)N(CC(=O)[O-])C LUBHDINQXIHVLS-UHFFFAOYSA-M 48549;46009;9621 InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)/p-1 C01621 cpd01140 MNXM5324 UDP-apiose UDP-apiose C14H20N2O16P2 534 ModelSEED -2 1 0 null 0 -725.22 2.77418 20:2.48;10:9.4;33:13.01;24:1.68;9:13.66;30:12.28 9:-3.6;14:-3.51;10:-5.7;34:-3.08;33:-3.79;30:-3.85 null null null OC[C@@]1(O)CO[C@@H]([C@@H]1O)OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-] SYVORCSTSYHSPN-UXAZDEAISA-L HMDB12301 15933;13502;22132;9842;57572;73883;73886 InChI=1S/C14H22N2O16P2/c17-4-14(23)5-28-12(10(14)21)31-34(26,27)32-33(24,25)29-3-6-8(19)9(20)11(30-6)16-2-1-7(18)15-13(16)22/h1-2,6,8-12,17,19-21,23H,3-5H2,(H,24,25)(H,26,27)(H,15,18,22)/p-2/t6-,8-,9-,10+,11-,12-,14-/m1/s1 C01623 UDP-APIOSE cpd01141 MNXM9226 Vermelone Vermelone C10H10O3 178 ModelSEED 0 1 0 null 0 -68.17 1.5001 7:15.28;10:10.56;13:14.77 13:-2.79;10:-3.7;8:-7.68 null null null O[CH]1CC(=O)c2c(C1)cccc2O AQTKGZASUQVMEJ-UHFFFAOYSA-N 9957 InChI=1S/C10H10O3/c11-7-4-6-2-1-3-8(12)10(6)9(13)5-7/h1-3,7,11-12H,4-5H2 C01624 CPD-15156 cpd01142 MNXM4870 Vicianose Vicianose C11H20O10 312 ModelSEED 0 1 0 null 0 -338.54 2.83666 21:14.09;17:13.1;20:14.8;7:13.62;12:12.56;15:11.58 17:-3.74;15:-3.73;11:-3.51;20:-3.51;7:-3.49;21:-3.37 null null null O[C@H]1CO[C@H]([C@@H]([C@H]1O)O)OC[C@H]1O[CH](O)[C@@H]([C@H]([C@@H]1O)O)O QYNRIDLOTGRNML-ULAALWPKSA-N 16177;15308;27286;9975 InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4+,5-,6+,7-,8+,9+,10?,11-/m0/s1 C01625 VICIANOSE cpd01143 MNXM2874 Vindoline Vindoline C25H32N2O6 456 ModelSEED 0 1 0 null 0 10000000 10000000 18:11.34 30:-8.05;7:5.62;32:-7.09;9:-0.08;26:-8.63;18:-4.4 null null null COC(=O)C1(O)[C@H](OC(=O)C)[C@]2(CC)C=CC[NH+]3[C@@H]2[C@@]2([C@H]1N(C)c1c2ccc(c1)OC)CC3 CXBGOBGJHGGWIE-IYJDUVQVSA-O 16380;15309;27290;9988;57753 InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/p+1/t19-,20+,21+,23+,24-,25-/m0/s1 C01626 VINDOLINE cpd01144 MNXM9373 cll_399 Xylobiose C10H18O9 282 ModelSEED 0 1 0 null 0 -300.32 2.68746 6:13.8;15:13.23;19:11.59;10:14.5;13:12.62;18:15.15 15:-3.74;10:-3.73;8:-3.6;6:-3.51;18:-3.51;19:-3.37 null null null O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@@H]1CO[CH]([C@@H]([C@H]1O)O)O LGQKSQQRKHFMLI-WSNPFVOISA-N HMDB29894 28309;10080;27342 InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9?,10+/m1/s1 C01630 xylb CPD-13037 cpd01145 MNXM89303 Z-Arg-Arg Z-Arg-Arg C20H33N8O5 465 ModelSEED 1 1 0 null 0 -130.02 3.76285 18:2.89;3:14.35 26:11.69;16:-0.43;27:-1.03;33:12.3;3:-5.1 null null null O=C(N[C@H](C(=O)N[C@H](C(=O)[O-])CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)OCc1ccccc1 BIRZKUUPHCQOPK-GJZGRUSLSA-O 10094 InChI=1S/C20H32N8O5/c21-18(22)25-10-4-8-14(28-20(32)33-12-13-6-2-1-3-7-13)16(29)27-15(17(30)31)9-5-11-26-19(23)24/h1-3,6-7,14-15H,4-5,8-12H2,(H,27,29)(H,28,32)(H,30,31)(H4,21,22,25)(H4,23,24,26)/p+1/t14-,15-/m0/s1 cpd01146 MNXM63707 Z-Gly-Pro Z-Gly-Pro C15H17N2O5 305 ModelSEED -1 1 0 null 0 -133.58 1.60679 10:3.04;12:14.38 1:-5.03;12:-4.9 null null null O=C(OCc1ccccc1)NCC(=O)N1CCC[C@H]1C(=O)[O-] ZTUKZKYDJMGJDC-LBPRGKRZSA-M 10096 InChI=1S/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,21)(H,19,20)/p-1/t12-/m0/s1 C01632 cpd01147 MNXM8520 n-Decanol n-Decanol C10H22O 158 ModelSEED 0 1 0 null 0 -30.57 0.807572 11:16.84 11:-1.99 null null null CCCCCCCCCCO MWKFXSUHUHTGQN-UHFFFAOYSA-N HMDB11624 28903;10605;132855;23569;41909 InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3 C01633 CPD-17287 cpd01148 MNXM34874 2-AminoAMP 2-AminoAMP C10H15N6O6P 346 ModelSEED 0 1 0 null 0 -222.6 3.03182 22:6.76;18:13.69;21:1.78 6:-9.92;18:-3.37;9:-3.48;15:3.93;14:8.17 null null null O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1[NH3+])n1cnc2c1ncnc2N WCNLOVDQFDDWLB-QYYRPYCUSA-M 1012 InChI=1S/C10H15N6O6P/c11-5-7(17)4(1-21-23(18,19)20)22-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H2,12,13,14)(H2,18,19,20)/p-1/t4-,5-,7-,10-/m1/s1 C01655 cpd01149 MNXM52781 Ac-Tyr-OEt Ac-Tyr-OEt C13H17NO4 251 ModelSEED 0 1 0 null 0 -114.36 1.19539 18:9.5;4:15.43 7:-7.26;4:-4.45;18:-5.96 null null null CCOC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C SKAWDTAMLOJQNK-LBPRGKRZSA-N 28828;21564;2370 InChI=1S/C13H17NO4/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10/h4-7,12,16H,3,8H2,1-2H3,(H,14,15)/t12-/m0/s1 C01657 cpd01150 MNXM3208 aa Acrylamide C3H5NO 71 ModelSEED 0 1 0 null 0 -22.54 0.690343 3:16.7 3:-0.87 null null null NC(=O)C=C HRPVXLWXLXDGHG-UHFFFAOYSA-N HMDB04296 28619;22215;2441 InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5) C01659 aa ACRYLAMIDE cpd01151 MNXM37015 Adriamycin Adriamycin C27H30NO11 544 ModelSEED 1 1 0 null 0 -280.06 4.4141 29:14.3;23:11.7;39:13.71;24:10;31:12.96 37:9.17;23:-3.74;29:-3.23;24:-3.78;31:-3.69;39:-3.31 null null null OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC AOJJSUZBOXZQNB-TZSSRYMLSA-O HMDB15132 8937424 28748;22270;2496;42031;64816 InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/p+1/t10-,13-,15-,17-,22+,27-/m0/s1 C01661 doxrbcn CPD-13973 cpd01152 MNXM40610 Aldohexose Aldohexose C6H12O6 180 ModelSEED 0 1 0 null 0 -215.96 0.897802 8:14.12;11:15.96;6:13.39;10:12.46;5:11.91;4:15.15 6:-3.51;10:-3.69;4:-3.49;12:-7.63;11:-2.9;8:-3.36 null null null OC[CH]([CH]([CH]([CH](C=O)O)O)O)O 33917;2558 cpd01153 MNXM42551 Arene diol Arene diol C6H8O2 112 ModelSEED 0 1 0 null 0 -44.3 1.34137 4:13.62;6:14.97 6:-3.27;4:-3.27 null null null null cpd01154 MNXM45054 Bz-Arg-OEt Bz-Arg-OEt C15H23N4O3 307 ModelSEED 1 1 0 null 0 -63.9 2.06021 2:15.03 16:-0.73;7:-7.25;22:12;2:-3.79 null null null CCOC(=O)[C@H](NC(=O)c1ccccc1)CCCNC(=[NH2+])N YQDHCCVUYCIGSW-GFCCVEGCSA-O 3251 InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18)/p+1/t12-/m1/s1 C01670 cpd01155 MNXM943 15dap Cadaverine C5H16N2 104 ModelSEED 2 1 0 null 0 -4.4 0.588545 7:9.9;6:10.51 null null null [NH3+]CCCCC[NH3+] VHRGRCVQAFMJIZ-UHFFFAOYSA-P HMDB02322 18127;13928;22974;3288;44370;58384 InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2/p+2 C01672 15dap CADAVERINE cpd01156 MNXM1042 Calcitriol Calcitriol C27H44O3 416 ModelSEED 0 1 0 null 0 32.58 7.48077 29:18.53;30:14.38;25:15.3 30:-3.03;25:-2.73;29:-1.25 null null null O[C@H]1C[C@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(O)(C)C)C)C)/C1 GMRQFYUYWCNGIN-NKMMMXOESA-N HMDB01903 209800;215607 17823;13932;19209;3307;46435;93988 InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1 C01673 cat CALCITRIOL cpd01157 MNXM1680 chitob Chitobiose C16H28N2O11 424 ModelSEED 0 1 0 null 0 -365.46 3.22665 15:13.11;24:14.65;21:13.71;26:11.93;22:15.01;10:14.26 21:-3.39;15:-3.49;22:-2.9;24:-2.9;10:-3.38;26:-4.13 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C CDOJPCSDOXYJJF-CBTAGEKQSA-N HMDB62702 28681;3597;701011 InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1 C01674 HC00822;chitob CHITOBIOSE cpd01158 MNXM153479 Cilastatin Cilastatin C16H25N2O5S 357 ModelSEED -1 1 0 null 0 -133.46 2.07527 13:4.38;7:13.85;23:2.53 22:9.14;7:-5.25 null null null [O-]C(=O)[C@H](CSCCCC/C=C(/C(=O)[O-])\NC(=O)[C@H]1CC1(C)C)[NH3+] DHSUYTOATWAVLW-WFVMDLQDSA-M HMDB15535 3697;109454;143261;41538;59512 InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/p-1/b12-6-/t10-,11+/m1/s1 C01675 CILASTATIN cpd01159 MNXM3950 Coformycin Coformycin C11H17N4O5 285 ModelSEED 1 1 0 null 0 -88.41 2.83003 20:14.96;14:12.74;19:14.21;16:13.39 6:8.3;9:2.94;19:-3.51;14:-3.66;16:-3.53;20:-2.9 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1NC=NC[C@H]2O YOOVTUPUBVHMPG-LODYRLCVSA-O 16213;14013;23358;3810;57682 InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/p+1/t5-,6-,8-,9-,11-/m1/s1 C01677 COFORMYCIN cpd01160 MNXM1226 cysam Cysteamine C2H8NS 78 ModelSEED 1 1 0 null 0 -3.754 0.688293 4:9.42 3:10.4;4:-9.6 null null null SCC[NH3+] UFULAYFCSOUIOV-UHFFFAOYSA-O HMDB02991;HMDB60150 6814151 17141;14060;15235;23506;4049;41923;58029 InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2/p+1 C01678 cysam CPD-239 cpd01161 MNXM5115 D-Fuconate D-Fuconate C6H11O6 179 ModelSEED -1 1 0 null 0 -232.43 0.807937 11:3.53;4:14.87;8:12.95;10:15.69;6:13.76 6:-3.47;4:-3.54;8:-4.08;10:-2.97 null null null O[C@H]([C@@H]([C@H](C(=O)[O-])O)O)[C@H](O)C NBFWIISVIFCMDK-MGCNEYSASA-M 16824;20939;4127;35372;12928;20938;57910 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3+,4+,5-/m1/s1 C01680 D-FUCONATE cpd01162 MNXM3248 nop D-Nopaline C11H19N4O6 303 ModelSEED -1 1 0 null 0 -219.45 1.87248 15:3.77;13:3.11;7:2.5 18:-0.45;21:12.08;2:8.63 null null null [O-]C(=O)CC[C@H](C(=O)[O-])[NH2+][C@H](C(=O)[O-])CCCNC(=[NH2+])N LMKYZBGVKHTLTN-NKWVEPMBSA-M 17249;12630;21809;4216;7365;7620;58074 InChI=1S/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/p-1/t6-,7+/m0/s1 C01682 nop CPD-308 cpd01163 MNXM20096 D-Ornaline D-Ornaline C10H17N2O6 261 ModelSEED -1 1 0 null 0 -231.34 1.11609 13:2.58;15:3.85;7:3.19 2:9.05;18:10.24 null null null [NH3+]CCC[CH](C(=O)[O-])[NH2+][CH](C(=O)[O-])CCC(=O)[O-] UXZAXFPFSQRZOZ-ULUSZKPHSA-M HMDB29437 4219 InChI=1S/C10H18N2O6/c11-5-1-2-6(9(15)16)12-7(10(17)18)3-4-8(13)14/h6-7,12H,1-5,11H2,(H,13,14)(H,15,16)(H,17,18)/p-1/t6-,7?/m1/s1 C01683 CPD-15816 cpd01164 MNXM15899 rham-D D-Rhamnose C6H12O5 164 ModelSEED 0 1 0 null 0 -182.05 1.49863 11:11.61;4:15.08;8:13.94;6:13.05 6:-3.47;8:-3.73;4:-3.51;11:-4.26;9:-4 null null null O[C@@H]1[C@@H](C)O[C@@H]([C@H]([C@H]1O)O)O SHZGCJCMOBCMKK-PQMKYFCFSA-N 63152 InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m1/s1 C01684 CPD-13829 cpd01165 MNXM2381 Destomysin Destomysin C20H40N3O13 530 ModelSEED 3 1 0 null 0 -440.91 5.79808 19:13.04;15:14.91;30:14;20:13.51;10:11.94 34:9.83;30:-3.34;35:8.61;22:7.92;19:-3.5;20:-3.49 null null null OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H]([NH3+])C[C@H]([C@@H]2O)[NH2+]C)[C@@H]2[C@H]([C@H]1O)OC1(O2)O[C@H]([C@H](CO)[NH3+])[C@@H]([C@@H]([C@H]1O)O)O GRRNUXAQVGOGFE-NZSRVPFOSA-Q HMDB34229 16976;14426;24752;43202;5821;4454;57971 InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/p+3/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1 C01688;C01925 HYGROMYCIN-B cpd01166 MNXM155315 Diclofenac Diclofenac C14H10Cl2NO2 294 ModelSEED -1 1 0 null 0 -16.48 2.10591 9:4;11:15.4 11:-2.18 null null null [O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl DCOPUUMXTXDBNB-UHFFFAOYSA-M HMDB14724 47381;4507;47380;48311 InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/p-1 C01690 cpd01167 MNXM50650 Diflunisal Diflunisal C13H7F2O3 249 ModelSEED -1 1 0 null 0 -140.87 3.2694 16:12.68;14:2.69 16:-6.31 null null null Fc1ccc(c(c1)F)c1ccc(c(c1)C(=O)[O-])O HUPFGZXOMWLGNK-UHFFFAOYSA-M HMDB14999 39669;39656;4538 InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)/p-1 C01691 cpd01168 MNXM51297 Disulfiram Disulfiram C10H20N2S4 296 ModelSEED 0 1 0 null 0 10000000 10000000 11:-1.51;1:-0.88 null null null CCN(C(=S)SSC(=S)N(CC)CC)CC AUZONCFQVSMFAP-UHFFFAOYSA-N HMDB14960 4659 InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3 C01692 DISULFIRAM cpd01169 MNXM1564 L-Dopachrome L-Dopachrome C9H6NO4 192 ModelSEED -1 1 0 null 0 -84.24 2.16851 13:3.69;6:17.53 5:1.27 null null null [O-]C(=O)[C@H]1NC2=CC(=O)C(=O)C=C2C1 VJNCICVKUHKIIV-LURJTMIESA-M HMDB01430;HMDB62804 15772;13099;21281;6212;57509 InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/p-1/t6-/m0/s1 C01693 L-DOPACHROME cpd01170 MNXM922 ergst Ergosterol C28H44O 396 ModelSEED 0 1 0 null 0 52.3 6.84909 25:18.27 25:-1.37 null null null O[C@H]1CC[C@]2(C(=CC=C3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C1)C DNVPQKQSNYMLRS-APGDWVJJSA-N HMDB00878 16933;14214;23942;42264;4825 InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 C01694 ergst ERGOSTEROL cpd01171 MNXM1233 galt Dulcose C6H14O6 182 ModelSEED 0 1 0 null 0 -225.44 0.98839 6:15.06;10:13.67;11:16.18;4:12.93;12:15.65;8:14.4 6:-3.49;4:-3.49;11:-2.9;12:-2.9;8:-3.36;10:-3.36 null null null OC[C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O FBPFZTCFMRRESA-GUCUJZIJSA-N HMDB00107 16813;14286;24139;5251;53575 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6- C01697 galt GALACTITOL cpd01172 MNXM2017 Gibberellin Gibberellin C19H21O6 345 ModelSEED -1 1 0 null 0 10000000 10000000 23:14.12;24:19.33;21:4.16 18:-7.17;24:-0.9;23:-3.18 null null null [O-]C(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)C=C[C@@H]([C@]2(C)C(=O)O3)O IXORZMNAPKEEDV-OBDJNFEBSA-M HMDB03559 28833;24243;5340;58590;86644;95296 InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 C01699 GIBBERELLIN cpd01173 MNXM55086 Globomycin Globomycin C32H57N5O9 655 ModelSEED 0 1 0 null 0 10000000 10000000 5:15.06;37:14.75;46:13.98;19:15.39;36:15.81;34:14.41 19:-4.89;3:-4.43;37:-4.47;46:-2.87;5:-4.5;36:-2.77 null null null CCCCCC[CH]1OC(=O)CNC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](N(C(=O)[CH]1C)C)CC(C)C)[CH](CC)C)CO)[CH](O)C VFGBXFZXJAWPOE-UHFFFAOYSA-N 5387 InChI=1S/C32H57N5O9/c1-9-11-12-13-14-24-20(6)32(45)37(8)23(15-18(3)4)29(42)35-26(19(5)10-2)31(44)34-22(17-38)28(41)36-27(21(7)39)30(43)33-16-25(40)46-24/h18-24,26-27,38-39H,9-17H2,1-8H3,(H,33,43)(H,34,44)(H,35,42)(H,36,41) C01700 GLOBOMYCIN cpd01174 MNXM3283 Glyceollin Glyceollin C20H18O5 338 ModelSEED 0 1 0 null 0 -106.72 5.64303 19:9.1;5:12.48 19:-6.02;7:-7.33;23:-6.78;10:-6.22;5:-3.94 null null null Oc1ccc2c(c1)O[C@@H]1[C@@]2(O)COc2c1ccc1c2C=CC(O1)(C)C YIFYYPKWOQSCRI-AZUAARDMSA-N HMDB33901 16470;14332;24342;5444 InChI=1S/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1 C01701 CPD-4405 cpd01175 MNXM55490 Glyphosate Glyphosate C3H5NO5P 166 ModelSEED -3 1 0 null 0 -274.36 0.708506 9:2.95;3:-0.58;4:8.37 6:6.34 null null null [O-]C(=O)CNCP(=O)(O)[O-] XDDAORKBJWWYJS-UHFFFAOYSA-M 133673;27744;24423;43013;5510;67052 InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)/p-1 C01705 CPD0-1308 cpd01176 MNXM2681 Hesperetin Hesperetin C16H14O6 302 ModelSEED 0 1 0 null 0 -138.64 2.41091 14:7.27;20:9.78;7:15.63;10:11.31 20:-5.11;8:-8.24;10:-3.81;5:-7.02;14:-7.03;21:-6.39 null null null COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O AIONOLUJZLIMTK-AWEZNQCLSA-N HMDB05782 28230;24529;5681;61249 InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 C01709 CPD-7072 cpd01177 MNXM2530 Indan-1-ol Indan-1-ol C9H10O 134 ModelSEED 0 1 0 null 0 2.96 1.45017 8:14.42 8:-3.05 null null null O[CH]1CCc2c1cccc2 YIAPLDFPUUJILH-UHFFFAOYSA-N HMDB59601 16697;14436;24788;5891 InChI=1S/C9H10O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2 C01710 1-INDANOL cpd01178 MNXM4017 Inulobiose Inulobiose C12H22O11 342 ModelSEED 0 1 0 null 0 -378.54 2.63543 13:14.06;22:13.64;20:13.08;14:14.43;9:12.41;17:10.74 10:-3.34;23:-2.9;14:-2.9;20:-3.85;22:-3.52;13:-3.52 null null null OC[C@H]1OC([C@H]([C@@H]1O)O)(O)CO[C@]1(CO)O[C@@H]([C@H]([C@@H]1O)O)CO WOHYVFWWTVNXTP-QPEGTHMASA-N HMDB29898 16751;14459;24855;57881;5943 InChI=1S/C12H22O11/c13-1-5-7(16)9(18)11(20,22-5)4-21-12(3-15)10(19)8(17)6(2-14)23-12/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11?,12-/m1/s1 C01711 INULOBIOSE cpd01179 MNXM11476 Elaidinsaure Elaidinsaure C18H33O2 281 ModelSEED -1 1 0 null 0 -38.47 1.33018 15:4.99 null null null CCCCCCCC/C=C/CCCCCCCC(=O)[O-] ZQPPMHVWECSIRJ-MDZDMXLPSA-M HMDB00573;HMDB62703 132944;231086;27997;10546;23903;42209;30825;36021 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9+ C01712 CPD-14260 cpd01180 MNXM2385 Isovitexin Isovitexin C21H19O10 431 ModelSEED -1 1 0 null 0 -274.1 3.31778 31:8.73;10:6.85;22:12.94;8:10.84;18:14.65;13:13.77 13:-3.54;18:-3.5;22:-3.49;23:-2.9;31:-6.39;8:-3.93 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c([O-])cc2c(c1=[O+])c([O-])cc(o2)c1ccc(cc1)O MYXNWGACZJSMBT-VJXVFPJBSA-M 18330;14482;22806;2771;58447 InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/p-1/t14-,17-,19+,20-,21+/m1/s1 C01714 ISOVITEXIN cpd01181 MNXM156993 Ketoprofen Ketoprofen C16H13O3 253 ModelSEED -1 1 0 null 0 -47.95 1.6809 18:3.88 14:-7.46 null null null [O-]C(=O)[CH](c1cccc(c1)C(=O)c1ccccc1)C DKYWVDODHFEZIM-UHFFFAOYSA-M HMDB15144 6128 InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/p-1 C01716 cpd01182 MNXM1113 Kynurenate Kynurenate C10H5NO3 187 ModelSEED -2 1 0 null 0 -50.11 1.947 10:6.96;13:0.99 3:6.43;10:-8.07 null null null [O-]C(=O)c1cc(O)c2c(n1)cccc2 HCZHHEIFKROPDY-UHFFFAOYSA-M HMDB00715 893587;893594 18344;14495;1841;20378;58454;24991 InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)/p-1 C01717 KYNURENATE cpd01183 MNXM527692 Kynurenine Kynurenine C10H12N2O3 208 ModelSEED 0 1 0 null 0 -76.94 0.997956 14:1.19;5:16.07 13:8.76;6:-9.99;8:3.26 null null null [O-]C(=O)[CH](CC(=O)c1ccccc1N)[NH3+] YGPSJZOEDVAXAB-UHFFFAOYSA-N 28683;24992;6148;67008 InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) C01718 cpd01184 MNXM8819 L-Fructose L-Fructose C6H12O6 180 ModelSEED 0 1 0 null 0 -219.17 1.3556 9:15.16;11:14.65;5:13.07;7:14.13;12:10.75 3:-4.24;11:-3.34;9:-2.9;12:-4.65;5:-3.85;7:-3.52 null null null OC[C@@H]1OC([C@@H]([C@H]1O)O)(O)CO RFSUNEUAIZKAJO-NSHGFSBMSA-N 37725 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m0/s1 C01719 L-Fructose cpd01185 MNXM4636 L-Fuconate L-Fuconate C6H11O6 179 ModelSEED -1 1 0 null 0 -232.43 0.807937 11:3.53;4:14.87;8:12.95;10:15.69;6:13.76 6:-3.47;4:-3.54;8:-4.08;10:-2.97 null null null O[C@@H]([C@H]([C@@H](C(=O)[O-])O)O)[C@@H](O)C NBFWIISVIFCMDK-RSJOWCBRSA-M 17291;13101;21292;43743;6217;21291 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3+,4+,5-/m0/s1 C01720 CPD-33 cpd01186 MNXM1748 fcl-L L-Fuculose C6H12O5 164 ModelSEED 0 1 0 null 0 -181.19 1.49863 6:14.17;4:18.58;1:10.34;11:14.8;9:16.05 8:-8.53;4:-3.82;11:-3.23;6:-3.49;9:-2.98 null null null OCC(=O)[C@@H]([C@@H]([C@@H](O)C)O)O QZNPNKJXABGCRC-LFRDXLMFSA-N HMDB60267 17617;13103;21295;58208;6219 InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5+,6-/m0/s1 C01721 HC00832;fcl__L L-FUCULOSE cpd01187 MNXM4638 sbt-L D-Gulitol C6H14O6 182 ModelSEED 0 1 0 null 0 -225.44 0.98839 6:15.06;10:13.67;11:16.18;4:12.93;12:15.65;8:14.4 6:-3.49;4:-3.49;11:-2.9;12:-2.9;8:-3.36;10:-3.36 null null null OC[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O FBPFZTCFMRRESA-FSIIMWSLSA-N 28789;21394;6223 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m0/s1 C01722 sbt__L CPD-12810 cpd01188 MNXM482 lanost Lanosterol C30H50O 426 ModelSEED 0 1 0 null 0 32.74 9.57718 27:19.55 27:-0.81 null null null CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C CAHGCLMLTWQZNJ-BQNIITSRSA-N HMDB01251;HMDB01323;HMDB01462 194634 16521;14500;25011;43584;6374 InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1 C01724 lanost LANOSTEROL cpd01189 MNXM12101 Levanbiose Levanbiose C12H22O11 342 ModelSEED 0 1 0 null 0 -378.54 2.63543 20:13.07;22:10.75;23:14.4;18:13.63;11:14.04;7:12.41 10:-3.34;23:-3.34;14:-2.9;20:-3.85;11:-3.52;18:-3.52 null null null OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)OC[C@H]1O[C@]([C@H]([C@@H]1O)O)(O)CO FEXBYMWJVRXRSN-TWOHWVPZSA-N 6435 InChI=1S/C12H22O11/c13-1-5-7(16)10(19)12(4-15,23-5)21-2-6-8(17)9(18)11(20,3-14)22-6/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1 C01725 CPD-13567 cpd01190 MNXM5700 D-Lombricine D-Lombricine C6H15N4O6P 270 ModelSEED 0 1 0 null 0 -307.77 1.62305 13:2.3;4:1.58 11:8.59;17:11.77;12:-1.71 null null null [O-]C(=O)[C@@H](COP(=O)(OCCNC(=[NH2+])N)[O-])[NH3+] GSDBGCKBBJVPNC-SCSAIBSYSA-N 32969 InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m1/s1 C01726 LOMBRICINE cpd01191 MNXM4659 Lumichrome Lumichrome C12H10N4O2 242 ModelSEED 0 1 0 null 0 -9.67 2.9815 8:7.41;6:14.07 5:3.06;8:-6.43;3:-4.19;6:-2.17 null null null Cc1cc2nc3c(nc2cc1C)[nH]c(=O)[nH]c3=O ZJTJUVIJVLLGSP-UHFFFAOYSA-N 17781;14534;25080;43772;6561;37323 InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) C01727 CPD-605 cpd01192 MNXM722992 Mannobiose Mannobiose C12H22O11 342 ModelSEED 0 1 0 null 0 -376.76 3.02215 23:13.98;8:12.54;22:11.57;13:13.05;21:14.55;18:13.51 23:-3.73;21:-3.51;12:-3.51;18:-3.49;13:-3.49;14:-2.9 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H]([C@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O GUBGYTABKSRVRQ-KWCWEWCRSA-N HMDB29933 25164;28085;43994;6687;62357 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9+,10-,11?,12+/m1/s1 C01728;C20861 CPD-13746;CPD-13935;CPD-16553 cpd01193 MNXM7908 (+)-Medicarpin (+)-Medicarpin C16H14O4 270 ModelSEED 0 1 0 null 0 -62.61 3.59861 18:9.12 4:-7.17;19:-5.98;18:-6.02;11:-6.55 null null null COc1ccc2c(c1)O[C@H]1[C@@H]2COc2c1ccc(c2)O NSRJSISNDPOJOP-CZUORRHYSA-N 6714 InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m1/s1 C01729 cpd01194 MNXM1241 Mesaconate Mesaconate C5H4O4 128 ModelSEED -2 1 0 null 0 -144.45 0.71089 6:3.72;8:4.57 null null null [O-]C(=O)/C=C(/C(=O)[O-])\C HNEGQIOMVPPMNR-NSCUHMNNSA-L HMDB00749 16600;19701;43999;6772;36986;11622;14584;19700 InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2+ C01732 MESACONATE cpd01196 MNXM2399 Morphinone Morphinone C17H17NO3 283 ModelSEED 0 1 0 null 0 10000000 10000000 17:18.08;20:10.08 10:-8.82;18:-6.04;16:7.77;20:-5.08 null null null O=C1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2[NH+](CC3)C)ccc1O PFBSOANQDDTNGJ-YNHQPCIGSA-O HMDB03563 16315;14623;25420;7004;57728 InChI=1S/C17H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,16,19H,6-8H2,1H3/p+1/t10-,11+,16-,17-/m0/s1 C01735 MORPHINONE cpd01197 MNXM2846 nebari Nebularine C10H12N4O4 252 ModelSEED 0 1 0 null 0 -50.63 3.07309 16:14.16;18:14.95;12:12.87 17:2.05;16:-3.51;12:-3.66;9:-3.13;18:-2.9;5:-4.68 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2 MRWXACSTFXYYMV-FDDDBJFASA-N HMDB29956 18255;14969;7490 InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1 C01736;C15586 nebari cpd01198 MNXM95425 Neomycin B Neomycin B C23H52N6O13 620 ModelSEED 6 1 0 null 0 -407.4 5.28722 39:13.55;36:12.75 22:8.73;32:8;21:9.97;31:9.16;40:7.56;42:8.35 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](C[NH3+])[C@H]([C@@H]([C@H]1[NH3+])O)O)O)O[C@@H]1[C@@H](O)[C@H]([NH3+])C[C@@H]([C@H]1O[C@H]1O[C@H](C[NH3+])[C@H]([C@@H]([C@H]1[NH3+])O)O)[NH3+] PGBHMTALBVVCIT-VCIWKGPPSA-T HMDB15129 7508;44577;87835 InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/p+6/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C01737 CPD-14142 cpd01199 MNXM65381 Octylamine Octylamine C8H20N 130 ModelSEED 1 1 0 null 0 1.44 0.65424 9:10.21 null null null CCCCCCCC[NH3+] IOQPZZOEVPZRBK-UHFFFAOYSA-O 7728 InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3/p+1 C01740 CPD-19193 cpd01200 MNXM3518 pala Palatinose C12H22O11 342 ModelSEED 0 1 0 null 0 -377.65 2.76924 7:14.15;10:10.75;11:13.08;13:14.55;22:13.58;18:12.52 13:-3.34;18:-3.74;21:-3.51;22:-3.49;23:-2.9;7:-3.52 null null null OC[C@H]1O[C@H](OC[C@H]2OC([C@H]([C@@H]2O)O)(O)CO)[C@@H]([C@H]([C@@H]1O)O)O PVXPPJIGRGXGCY-TZLCEDOOSA-N 18394;12197;20686;7893 InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1 C01742 pala cpd01201 MNXM12586 Paromamine Paromamine C12H28N3O7 326 ModelSEED 3 1 0 null 0 -232.85 2.54107 20:14.25;22:15.2;13:14.71;21:12.95;7:13.51 16:7.59;13:-3.33;17:9.61;9:8.26;22:-2.9;20:-3.38 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)[NH3+] JGSMDVGTXBPWIM-HKEUSBCWSA-Q 65015;7933 InChI=1S/C12H25N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h3-12,16-20H,1-2,13-15H2/p+3/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1 C01743 CPD-14125 cpd01202 MNXM4778 Phloretate Phloretate C9H9O3 165 ModelSEED -1 1 0 null 0 -87.74 0.879507 10:9.51;11:4.21 10:-5.96 null null null [O-]C(=O)CCc1ccc(cc1)O NMHMNPHRMNGLLB-UHFFFAOYSA-M HMDB02199;HMDB61145 16331;14786;19933;32980;19934;43113;8110 InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)/p-1 C01744 PHLORETATE cpd01203 MNXM4084 Pinosylvin Pinosylvin C14H12O2 212 ModelSEED 0 1 0 null 0 0.2 1.96418 8:8.81;9:10.86 8:-6.03;9:-6.03 null null null Oc1cc(/C=C/c2ccccc2)cc(c1)O YCVPRTHEGLPYPB-VOTSOKGWSA-N 17323;26140;36011;14840;8226 InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+ C01745 CPD-438 cpd01204 MNXM4085 Piperidine Piperidine C5H11N 85 ModelSEED 0 1 0 null 0 22.08 1.34471 6:10.4 null null null C1CCC[NH2+]C1 NQRYJNQNLNOLGT-UHFFFAOYSA-O HMDB34301 18049;14841;26146;45123;8238;589779 InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2/p+1 C01746 PIPERIDINE cpd01205 MNXM2719 Psychosine Psychosine C24H48NO7 462 ModelSEED 1 1 0 null 0 -194.56 2.10535 11:14.71;13:13.47;18:14.16;14:15.24;7:12.64 7:-3.74;11:-3.51;13:-3.49;16:9.12;18:-3.13;14:-2.9 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)[NH3+])O HHJTWTPUPVQKNA-PIIMIWFASA-O 16874;14966;26370;8619;57934 InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/p+1/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1 C01747 PSYCHOSINE cpd01206 MNXM21521 pyo Pyocyanine C13H12N2O 212 ModelSEED 0 1 0 null 0 51.67 2.76996 12:9.97;5:18.2 12:-6.08;3:-5.03;5:1.82 null null null Cn1c2ccccc2[nH]c2c1cccc2O ZWVBCRHOFNVAHM-UHFFFAOYSA-N 8653 InChI=1S/C13H12N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8,14,16H,1H3 CPD-12848 cpd01207 MNXM2722 Quercitrin Quercitrin C21H20O11 448 ModelSEED 0 1 0 null 0 -308.03 3.28932 7:12.74;24:11;12:13.6;31:7.94;23:7.02;32:11.94 12:-3.47;5:-4.02;7:-3.74;10:-3.51;32:-6.32;24:-3.85 null null null O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)[O-])c1ccc(c(c1)O)O OXGUCUVFOIWWQJ-HQBVPOQASA-M HMDB33751 17558;132834;14996;26485;8705;58192 InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/p-1/t7-,15-,17+,18+,21-/m0/s1 C01750 QUERCITRIN cpd01208 MNXM4101 Resorcin Resorcin C6H6O2 110 ModelSEED 0 1 0 null 0 -49.38 0.882045 7:10.98;5:8.91 7:-6.01;5:-6.01 null null null Oc1cccc(c1)O GHMLBKRAJCXXBS-UHFFFAOYSA-N HMDB32037 27810;26532;45349;8812 InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H C01751 CPD-623 cpd01209 MNXM3357 Scopoletin Scopoletin C10H8O4 192 ModelSEED 0 1 0 null 0 -91.5 1.8266 13:9.46 14:-7.17;11:-6.41;13:-5.15 null null null COc1cc2ccc(=O)oc2cc1O RODXRVNMMDRFIK-UHFFFAOYSA-N HMDB34344 17488;15067;210840;26611;9057 InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 C01752 SCOPOLETIN cpd01210 MNXM3359 Sitosterol Sitosterol C29H50O 414 ModelSEED 0 1 0 null 0 17 6.91952 24:18.2 24:-1.4 null null null CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C KZJWDPNRJALLNS-VJSFXXLFSA-N HMDB00852 27693;26692;9170 InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 C01753 CPD-4143 cpd01211 MNXM762 tcynt Thiocyanate CNS 58 ModelSEED -1 1 0 null 0 22.2 5.68687 3:0.5 null null null N=C=S ZMZDMBWJUHKJPS-UHFFFAOYSA-M HMDB01453 18022;15234;24926;26954;45576;24928;29200;26956;9550 InChI=1S/CHNS/c2-1-3/h3H/p-1 C01755 tcynt HSCN cpd01212 MNXM1156 Thiopurine Thiopurine C5H4N4S 152 ModelSEED 0 1 0 null 0 76.066 2.78241 4:11.71;8:7.51 6:2.19;7:-0.34 null null null S=c1[nH]cnc2c1[nH]cn2 GLVAUDGFNGKCSF-UHFFFAOYSA-N HMDB15167 158619;33153 2208;50667;94796 InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) C01756;C02380 6mpur CPD-15916;Thiopurines cpd01213 MNXM4852 Triacetate Triacetate C6H7O4 143 ModelSEED -1 1 0 null 0 -119.12 1.08447 5:10.79;9:4.27;7:9.13 7:-5.42;5:-6.37 null null null [O-]C(=O)CC(=O)CC(=O)C ILJSQTXMGCGYMG-UHFFFAOYSA-M 16558;15253;9659;57814 InChI=1S/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10)/p-1 C01757 TRIACETATE cpd01214 MNXM89227 Vistamycin Vistamycin C17H38N4O10 458 ModelSEED 4 1 0 null 0 -319.42 3.7872 30:14.75;16:14.11;15:13.32;29:12.62 28:8.9;19:8.28;31:7.74;29:-3.48;18:9.93;30:-3.38 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)O[C@H]1[C@H](O[C@H]2O[C@H](C[NH3+])[C@H]([C@@H]([C@H]2[NH3+])O)O)[C@@H]([NH3+])C[C@H]([C@@H]1O)[NH3+] NSKGQURZWSPSBC-VVPCINPTSA-R 45257;65028 InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/p+4/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1 C01759 CPD-14143 cpd01215 MNXM3756 Vomifoliol Vomifoliol C13H20O3 224 ModelSEED 0 1 0 null 0 -60.89 1.2797 9:18.54;5:13.32;16:15.3 14:-5.84;5:-3.53;16:-2.67 null null null C[C@H](/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C)O KPQMCAKZRXOZLB-KOIHBYQTSA-N 28258;11087;18464;69;49164;10020;49157 InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1 C01760;C04166 --6-HYDROXY-3-OXO-ALPHA-IONOL cpd01216 MNXM1124 Vomilenine Vomilenine C21H22N2O3 350 ModelSEED 0 1 0 null 0 10000000 10000000 21:12.96 13:2.65;7:5.2;21:-3.69;25:-7.1 null null null C/C=C/1\[C@@H]2C[C@@H]3N([C@@H]1O)[C@@H]1[CH]2[C@@H](OC(=O)C)[C@]2(C3=Nc3c2cccc3)C1 BERYBAUEDCRDKM-FDHUPVAHSA-N 16408;10021;15317;27312 InChI=1S/C21H22N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-17,19-20,25H,8-9H2,1-2H3/b11-3+/t12-,15-,16-,17?,19+,20+,21+/m0/s1 C01761 VOMILENINE cpd01217 MNXM687 xtsn Xanthosine C10H12N4O6 284 ModelSEED 0 1 0 null 0 -151.93 2.79464 4:15.22;19:14.09;20:14.69;17:12.86;12:7.51 19:-3.51;17:-3.66;20:-2.9;7:2.52;10:-4.28;4:-1 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]c(=O)[nH]c2=O UBORTCNDUKBEOP-UUOKFMHZSA-N HMDB00299 18107;10066;15323;27327 InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 C01762 xtsn XANTHOSINE cpd01218 MNXM2743 d-Borneol d-Borneol C10H18O 154 ModelSEED 0 1 0 null 0 -43.25 6.16839 10:19.6 10:-0.78 null null null O[C@H]1C[CH]2C(C1(C)CC2)(C)C DTGKSKDOIYIVQL-WEDXCCLWSA-N HMDB34976;HMDB35614;HMDB35818 15393;10756;14;18440;15394;10773;18478;83 InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m1/s1 C01765;C01766 CPD-1903;CPD-1908 cpd01220 MNXM1599 Carvol Carvol C10H14O 150 ModelSEED 0 1 0 null 0 14.98 0.974963 10:-4.66 null null null CC(=C)[C@@H]1CC=C(C(=O)C1)C ULDHMXUKGWMISQ-SECBINFHSA-N HMDB35089;HMDB61788 15400;10775;18480;86 InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1 C01767 CPD-1089 cpd01221 MNXM1967 (S)-Acetoin (S)-Acetoin C4H8O2 88 ModelSEED 0 1 0 null 0 -72.12 0.345267 5:17.81;4:13.91 6:-7.87;4:-3.27 null null null null ROWKJAVDOGWPAT-VKHMYHEASA-N 15687;11058;18770;412;43165 InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m0/s1 C01769 CPD-255 cpd01222 MNXM8632 1,4-Lactone 1,4-Lactone C4H6O2 86 ModelSEED 0 1 0 null 0 -61.46 1.08095 4:-7.03 null null null O=C1CCCO1 YEJRWHAVMIAJKC-UHFFFAOYSA-N HMDB00549 42639;18871;42636 InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2 C01770 CPD-8574 cpd01223 MNXM4495 2-Butenoate 2-Butenoate C4H5O2 85 ModelSEED -1 1 0 null 0 -62.7 0.56219 4:4.9 null null null [O-]C(=O)/C=C/C LDHQCZJRKDOVOX-NSCUHMNNSA-M HMDB10720 17217;1027;19484;19485;35899;36258;11530;19482;36251;41131;36250;41125 InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p-1/b3-2+ C01771 CROTONATE cpd01224 MNXM1357 trans-2-Hydroxycinnamate trans-2-Hydroxycinnamate C9H7O3 163 ModelSEED -1 1 0 null 0 -71.75 1.10005 10:4.04;12:9.35 12:-6.04 null null null [O-]C(=O)/C=C/c1ccccc1O PMOWTIHVNWZYFI-AATRIKPKSA-M HMDB02641 11594;12875;18125;1047;11541;19516;27048;39811;18176;1151;19517;19633 InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-5+ C01772 2-COUMARATE cpd01225 MNXM15697 Aculeacin A Aculeacin A C51H85N7O16 1051 ModelSEED 0 1 0 null 0 -425.1 4.72449 56:13.8;26:13.32;47:12.42;12:14.26;58:10.18;23:14.63 38:-3.24;31:-3.12;12:-4.93;56:-3.35;47:-3.9;26:-3.38 null null null CCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC1=O)[C@H](O)C)C[C@@H](C2)O)[C@@H]([C@H](c1ccc(cc1)O)O)O)[C@@H](CC(=O)N)O)C FBCLKBXYZRAXNA-PDIPHZEPSA-N 2450 InChI=1S/C51H82N8O17/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-37(66)53-32-23-35(64)47(72)57-49(74)41-42(67)27(2)25-59(41)51(76)39(34(63)24-36(52)65)55-48(73)40(44(69)43(68)29-18-20-30(61)21-19-29)56-46(71)33-22-31(62)26-58(33)50(75)38(28(3)60)54-45(32)70/h18-21,27-28,31-35,38-44,47,60-64,67-69,72H,4-17,22-26H2,1-3H3,(H2,52,65)(H,53,66)(H,54,70)(H,55,73)(H,56,71)(H,57,74)/t27-,28+,31+,32-,33-,34+,35+,38-,39-,40-,41-,42-,43-,44-,47+/m0/s1 C01776 CPD-13365 cpd01226 MNXM5038 Acylcholine Acylcholine C6H13NO2R 132 ModelSEED 1 1 0 null 0 10000000 10000000 null null null *C(=O)OCC[N+](C)(C)C 35287;13245;22227;2463 C01777 Acylcholines cpd01227 MNXM3531 Albendazole Albendazole C12H15N3O2S 265 ModelSEED 0 1 0 null 0 -19.01 1.9493 9:9.6;14:18.18 7:4.21;14:-1.8 null null null CCCSc1ccc2c(c1)[nH]/c(=N\C(=O)OC)/[nH]2 HXHWSAZORRCQMX-UHFFFAOYSA-N HMDB14659 16664;13751;22286;2545 InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) C01779 ALBENDAZOLE cpd01228 MNXM1465 Aldosterone Aldosterone C21H28O5 360 ModelSEED 0 1 0 null 0 -118.36 6.82101 24:19.52;3:16.82;16:14.94;19:14 11:-7.07;16:-2.85;19:-3.21;15:-8.07;26:-4.83 null null null OCC(=O)[C@H]1CC[C@@H]2[C@]1(C=O)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C PQSUYGKTWSAVDQ-ZVIOFETBSA-N HMDB00037 193982 27584;22306;2563;40919 InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 C01780 ALDOSTERONE cpd01229 MNXM42553 Arene oxide Arene oxide C6H6O 94 ModelSEED 0 1 0 null 0 12.02 2.6877 3:-3.45 null null null C1=C[CH]2[CH](C=C1)O2 WDFZWSZNOFELJY-UHFFFAOYSA-N 2817 InChI=1S/C6H6O/c1-2-4-6-5(3-1)7-6/h1-6H C01782 cpd01230 MNXM75015 Arylmercury Arylmercury C6H5Hg 278 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [Hg]c1ccccc1 BODKAQWWZBLGOU-UHFFFAOYSA-N 30787 InChI=1S/C6H5.Hg/c1-2-4-6-5-3-1;/h1-5H;/q;+1 C01783 cpd01231 MNXM43484 Benzamidine Benzamidine C7H9N2 121 ModelSEED 1 1 0 null 0 21.45 1.77478 8:11.53;7:-9.42 null null null NC(=[NH2+])c1ccccc1 PXXJHWLDUBFPOL-UHFFFAOYSA-O 41033;3022;40917;41025 InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)/p+1 C01784 cpd01232 MNXM181 Benzenediol Benzenediol C6H6O2 110 ModelSEED 0 1 0 null 0 -49.38 0.882045 6:12.54;4:8.8 6:-6.29;4:-6.29 null null null null YCIMNLLNPGFGHC-UHFFFAOYSA-N HMDB00957 18135;135158;13950;23054;3467;41441;32402;50524 InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H C00090;C01785;C15571 catechol CATECHOL;Catechols cpd01233 MNXM4515 CDP-abequose CDP-abequose C15H23N3O14P2 531 ModelSEED -2 1 0 null 0 -634.09 2.96548 30:13.59;20:2.36;14:14.16;34:14.69;9:12.86;24:1.64 17:-7.25;9:-3.6;14:-3.51;30:-3.39;10:3.19;34:-3.11 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2O[C@H](C)[C@@H](C[C@H]2O)O)[O-])[O-])O[C@H]([C@@H]1O)n1ccc(nc1=O)N JHEDABDMLBOYRG-YGBYUOMUSA-L 16049;13266;20865;3266;57619;70784;70799 InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-2/t6-,7-,8-,9-,11-,12-,13-,14-/m1/s1 C01788 cdpabeq CDP-ABEQUOSE cpd01234 MNXM722847 Campesterol Campesterol C28H48O 400 ModelSEED 0 1 0 null 0 15.38 6.91673 25:18.2 25:-1.4 null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@H](C(C)C)C)C)C)C1)C SGNBVLSWZMBQTH-ZRUUVFCLSA-N HMDB02869;HMDB06850 19809;28623;22994;3342 InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1 C01789;C21106 CPD-707;CPD-8134 cpd01235 MNXM4521 Kepone Kepone C10Cl10O 486 ModelSEED 0 1 0 null 0 10000000 10000000 20:-8.36 null null null O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl LHHGDZSESBACKH-UHFFFAOYSA-N HMDB59603 16548;13968;23110;3609 InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20 C01792 CHLORDECONE cpd01236 MNXM39842 Chlorophyll Chlorophyll C54H69MgN4O5R 878 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COC(=O)C1=C(O)c2c3C1=C1N=C([C@H]([C@@H]1CCC(=O)OC/C=C(/CCC[CH](CCC[CH](CCCC(C)C)C)C)\C)C)C=c1n4[Mg]n3c(c2C)C=C2N=C(C=c4c(c1C)C=C)C(=C2CC)* 28966;13973;23161;3630;3635 C01793 Chlorophylls cpd01237 MNXM431 Choloyl-CoA Choloyl-CoA C45H71N7O20P3S 1154 ModelSEED -3 1 0 null 0 -865.07 8.06 53:2.01;65:1.46;49:2.62;42:12.78;66:6.72 72:-3.48;75:3.94;71:-9.18;42:-3.77 null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C)C)O)C ZKWNOTQHFKYUNU-JGCIYWTLSA-J HMDB01374;HMDB02296 192356 15519;13988;3671;37644;57373 InChI=1S/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-4/t23-,24+,25-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1 C01794 CPD-202 cpd01238 MNXM1818 Columbamine Columbamine C20H20NO4 338 ModelSEED 1 1 0 null 0 -5.65 3.53771 16:9.55 21:-7.71;19:-6.24;23:-6.82;16:-5.12 null null null COc1cc2CC[n+]3c(c2cc1O)cc1c(c3)c(OC)c(cc1)OC YYFOFDHQVIODOQ-UHFFFAOYSA-O 15920;14014;23363;3827 InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1 C01795 COLUMBAMINE cpd01239 MNXM48431 D-Erythrose D-Erythrose C4H8O4 120 ModelSEED 0 1 0 null 0 -143.4 1.19892 6:14.72;4:13.4;8:11.63 4:-3.73;6:-3.39;8:-4.26;7:-3.9 null null null O[C@@H]1[C@H](O)CO[CH]1O YTBSYETUWUMLBZ-IUYQGCFVSA-N HMDB02649 27904;20926;4113;33946 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m0/s1 C01796 ERYTHROSE cpd01240 MNXM164712 D-Glucoside D-Glucoside C6H11O6R 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[CH]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O 35436;21009;4173 C01798 cpd01241 MNXM11261 D-Norvaline D-Norvaline C5H11NO2 117 ModelSEED 0 1 0 null 0 -84.68 0.341851 6:2.71 4:9.53 null null null [O-]C(=O)[C@H]([NH3+])CCC SNDPXSYFESPGGJ-SCSAIBSYSA-N HMDB13716 28804;20890;4217 InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1 C01799 cpd01242 MNXM90412 drib Thyminose C5H10O4 134 ModelSEED 0 1 0 null 0 -141.78 1.20213 8:14.96;6:14.16;9:12.52 6:-3.15;3:-4;9:-3.88;8:-2.9 null null null OC[C@H]1O[CH](C[C@@H]1O)O PDWIQYODPROSQH-PYHARJCCSA-N HMDB03224 90761 InChI=1S/C5H10O4/c6-2-4-3(7)1-5(8)9-4/h3-8H,1-2H2/t3-,4+,5?/m0/s1 C01801 drib cpd01243 MNXM695 Desmosterol Desmosterol C27H44O 384 ModelSEED 0 1 0 null 0 37.37 6.9092 25:18.2 25:-1.4 null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC=C(C)C)C)C)C1)C AVSXSVCZWQODGV-DPAQBDIFSA-N HMDB02719 196420 17737;14130;23646;4451 InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C01802 DESMOSTEROL-CPD cpd01244 MNXM4578 Discadenine Discadenine C14H20N6O2 304 ModelSEED 0 1 0 null 0 43.63 2.85648 19:1.61 10:3.73;6:-4.89;17:9.48 null null null CC(=CCNc1ncn(c2c1ncn2)CC[CH](C(=O)[O-])[NH3+])C KGVAAXZLUAKZEO-JTQLQIEISA-N 15955;14183;23845;4655;57585;62934 InChI=1S/C14H20N6O2/c1-9(2)3-5-16-12-11-13(18-7-17-11)20(8-19-12)6-4-10(15)14(21)22/h3,7-8,10,16H,4-6,15H2,1-2H3,(H,21,22)/t10-/m0/s1 C01804 DISCADENINE cpd01245 MNXM18286 GTP-gamma-S GTP-gamma-S C10H13N5O13P3S 536 ModelSEED -3 1 0 null 0 10000000 10000000 23:2.34;31:4.38;14:13.04;15:10.16;27:0.99;30:1.69 9:2.99;14:-3.66;15:-4.25;6:-1.18 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=S)([O-])[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O XOFLBQFBSOEHOG-UUOKFMHZSA-J 43000;42996;5235 InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)/p-4/t3-,5-,6-,9-/m1/s1 C01806 cpd01246 MNXM744 Mucic acid Mucic acid C6H8O8 208 ModelSEED -2 1 0 null 0 -311.88 0.823313 13:3.54;8:12.82;4:13.47;6:15.38;11:2.83;10:14.35 6:-3.54;4:-3.54;8:-4.08;10:-4.08 null null null null DSLZVSRJTYRBFB-LLEIAEIESA-L HMDB00663;HMDB29881 16002;20982;4155;30612;12953;20980;42731;33801 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4+/m0/s1 C00818 glcr D-GLUCARATE cpd01247 MNXM533 gluam Glucosamine C6H14NO5 180 ModelSEED 1 1 0 null 0 -183.03 1.51001 8:15.06;6:13.27;10:14.43;11:11.95 3:-5.81;11:-4.12;6:-3.49;8:-2.9;10:-3.38;12:8.23 null null null null MSWZFWKMSRAUBD-IVMDWMLBSA-O HMDB01514;HMDB06479;HMDB15410 6786660 17315;12961;47977;4162;47972;5417;58723 InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4-,5-,6?/m1/s1 C00329 gam GLUCOSAMINE cpd01248 MNXM18306 Haloacetate Haloacetate C2H2O2X 59 ModelSEED -1 1 0 null 0 10000000 10000000 3:4.32 null null null [O-]C(=O)C* 16277;14385;24467;5608;85638 C01812 Haloacetates cpd01249 MNXM55888 Haloperidol Haloperidol C21H23ClFNO2 375 ModelSEED 0 1 0 null 0 -7.74 2.51638 26:13.94;1:16.4 4:8.15;19:-7.59;26:-3.26 null null null Fc1ccc(cc1)C(=O)CCC[NH+]1CCC(CC1)(O)c1ccc(cc1)Cl LNEPOXFFQSENCJ-UHFFFAOYSA-O HMDB14645 5613 InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2/p+1 C01814 cpd01250 MNXM3030 Heptadecane Heptadecane C17H36 240 ModelSEED 0 1 0 null 0 20.68 1.59067 null null null CCCCCCCCCCCCCCCCC NDJKXXJCMXVBJW-UHFFFAOYSA-N HMDB59830 16148;14393;24511;5671 InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3 C01816 HEPTADECANE-CPD cpd01251 MNXM3618 Homocystine Homocystine C8H16N2O4S2 268 ModelSEED 0 1 0 null 0 -156.37 1.36379 7:1.8;15:2.4 5:9.8;14:9.2 null null null [NH3+][C@H](C(=O)[O-])CCSSCC[C@@H](C(=O)[O-])[NH3+] ZTVZLYBCZNMWCF-UHFFFAOYSA-N HMDB00575;HMDB00676 17485;14409;24611;5752;58163;89698 InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14) C01817;C20788 HOMOCYSTINE cpd01252 MNXM4618 Hyponitrite Hyponitrite H2N2O2 62 ModelSEED 0 1 0 null 0 -50.8 6.32502 3:11.05;4:15.7 2:-6.29;1:-2.18;4:-4.4;3:-4.4 null null null O/N=N/O NFMHSPWHNQRFNR-UHFFFAOYSA-N 14428;18210;14427;5838;24758;50115;29274;33460 InChI=1S/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3) C01818 CPD-1541 cpd01253 MNXM34106 Indoleamine Indoleamine C8H8N2 132 ModelSEED 0 1 0 null 0 59.69 1.58771 6:18.16 8:2.92 null null null Nc1c[nH]c2c1cccc2 TXQAZWIBPGKHOX-UHFFFAOYSA-N 28626;24824;5913 InChI=1S/C8H8N2/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,9H2 C01819 cpd01254 MNXM4624 Isoorientin Isoorientin C21H19O11 447 ModelSEED -1 1 0 null 0 -313.58 3.47998 12:10.79;21:8.34;14:6.84;30:13.78;31:12.96;20:11.76 30:-3.54;28:-3.5;31:-3.49;21:-6.32;32:-2.9;12:-3.93 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c([O-])cc2c(c1=[O+])c([O-])cc(o2)c1ccc(c(c1)O)O ODBRNZZJSYPIDI-VJXVFPJBSA-M 17965;14471;24905;6034;58333 InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/p-1/t14-,17-,19+,20-,21+/m1/s1 C01821 ISOORIENTIN cpd01255 MNXM5195 Kanamycin A Kanamycin A C18H40N4O11 488 ModelSEED 4 1 0 null 0 -356.08 3.98777 33:13.71;10:12.54;27:13.14;32:14.94 18:9.75;17:9.05;30:7.79;32:-3.51;33:-3.49;9:8.54 null null null [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)[NH3+])O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)O SBUJHOSQTJFQJX-NOAMYHISSA-R HMDB15303 17630;14487;24945;24947;28008;43482;6106;58214 InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/p+4/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 C01822 CPD-4821 cpd01256 MNXM58922 Kanamycin C Kanamycin C C18H40N4O11 488 ModelSEED 4 1 0 null 0 -356.08 3.98777 27:13.27;19:12.79;32:14.64;33:13.74 10:8.22;30:7.66;19:-3.48;18:8.87;17:9.71;32:-3.38 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)[NH3+])O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)[NH3+] WZDRWYJKESFZMB-FQSMHNGLSA-R 28185;24950;6108;72755 InChI=1S/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h4-18,23-29H,1-3,19-22H2/p+4/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 C01823 CPD-4823 cpd01257 MNXM4637 L-Galactose L-Galactose C6H12O6 180 ModelSEED 0 1 0 null 0 -218.28 1.54422 8:15.28;12:13.87;10:14.69;6:13.03;11:11.61 12:-3.73;10:-3.51;11:-4.26;3:-4.09;6:-3.49;8:-2.9 null null null OC[C@@H]1O[CH](O)[C@H]([C@@H]([C@@H]1O)O)O WQZGKKKJIJFFOK-DHVFOXMCSA-N HMDB33704 37618;37619;42905;42904;6222 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m0/s1 C01825 CPD-13428;L-Galactopyranose cpd01258 MNXM4024 L-Norvaline L-Norvaline C5H11NO2 117 ModelSEED 0 1 0 null 0 -84.68 0.341851 6:2.71 4:9.53 null null null [O-]C(=O)[C@@H]([NH3+])CCC SNDPXSYFESPGGJ-BYPYZUCNSA-N 18314;13056;21205;44538;6278;58441 InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 C01826 L-2-AMINOPENTANOIC-ACID cpd01259 MNXM114114 T4 T4 C15H11I4NO4 777 ModelSEED 0 1 0 null 0 -5.63 5.67965 23:1.26;17:7.43 22:9.43;2:-9.09;17:-6.92 null null null [O-]C(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O)[NH3+] XUIIKFGFIJCVMT-UHFFFAOYSA-N HMDB00248;HMDB01918 209937;352326 18332;13177;21406;45848;7663;305790;30660;58448;60302 InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23) C01829 L-THYROXINE cpd01260 MNXM363 ddcoa Lauroyl-CoA C33H54N7O17P3S 946 ModelSEED -4 1 0 null 0 -769.63 3.76669 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O YMCXGHLSVALICC-GMHMEAMDSA-J HMDB03571 77261 15521;14188;14501;25014;41874;6392;57375 InChI=1S/C33H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,43-44H,4-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/t22-,26-,27-,28+,32-/m1/s1 C01832 ddcacoa LAUROYLCOA-CPD cpd01261 MNXM59942 Leu-Gly-Pro Leu-Gly-Pro C13H23N3O4 285 ModelSEED 0 1 0 null 0 -121.67 1.44167 12:15.17;10:2.95 1:-5.03;17:7.43;12:-4.11 null null null CC(C[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-])[NH3+])C YFBBUHJJUXXZOF-UWVGGRQHSA-N 6414 InChI=1S/C13H23N3O4/c1-8(2)6-9(14)12(18)15-7-11(17)16-5-3-4-10(16)13(19)20/h8-10H,3-7,14H2,1-2H3,(H,15,18)(H,19,20)/t9-,10-/m0/s1 C01833 cpd01262 MNXM468 malttr Amylotriose C18H32O16 504 ModelSEED 0 1 0 null 0 -535.24 4.52507 25:13.23;33:14.13;30:13.64;18:12.83;14:12.38;34:11.55 18:-3.74;33:-3.73;22:-3.51;25:-3.49;30:-3.52;9:-3.52 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[CH]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O FYGDTMLNYKFZSV-PXXRMHSHSA-N HMDB01262 191103 27931;25146;43937;6672;61993 InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-/m1/s1 C01835 malttr MALTOTRIOSE cpd01263 MNXM2143 Nitroethane Nitroethane C2H5NO2 75 ModelSEED 0 1 0 null 0 10000000 10000000 2:8.7 null null null CCN(=O)=O MCSAJNNLRCFZED-UHFFFAOYSA-N 16268;116697;14659;25554;7589;55327;77894 InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3 C01837;C18091 CPD-12077;CPD-320 cpd01264 MNXM2269 ocdcal Octadecanal C18H36O 268 ModelSEED 0 1 0 null 0 -8.13 1.41853 15:15.56 19:-6.94 null null null CCCCCCCCCCCCCCCCCC=O FWWQKRXKHIRPJY-UHFFFAOYSA-N HMDB02384 17034;14679;25628;7722 InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h18H,2-17H2,1H3 C01838 ocdcal CPD-55 cpd01265 MNXM2411 Orsellinate Orsellinate C8H7O4 167 ModelSEED -1 1 0 null 0 -133.64 1.3392 9:2.99;8:13.77;12:9.57 12:-6.12;8:-6.35 null null null Oc1cc(C)c(c(c1)O)C(=O)[O-] AMKYESDOVDKZKV-UHFFFAOYSA-M 16162;11441;14700;25724;32807;25621;7791 InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)/p-1 C01839 CPD-47 cpd01266 MNXM1585 Pentalenene Pentalenene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=C[C@H]2C3([C@H]1CC[C@H]3C)CC(C2)(C)C YGIVIHRLDOVJLL-GUIRCDHDSA-N 17251;14747;25885;58076;7975 InChI=1S/C15H24/c1-10-7-12-8-14(3,4)9-15(12)11(2)5-6-13(10)15/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13+,15-/m1/s1 C01841 CPD-1763 cpd01267 MNXM4081 Valeramide Valeramide C5H11NO 101 ModelSEED 0 1 0 null 0 -39.45 0.586793 4:17.03 4:-0.88 null null null CCCCC(=O)N IPWFJLQDVFKJDU-UHFFFAOYSA-N 16459;14749;25887;7979 InChI=1S/C5H11NO/c1-2-3-4-5(6)7/h2-4H2,1H3,(H2,6,7) C01842 CPD-586 cpd01268 MNXM680760 Pravastatin Pravastatin C23H35O7 423 ModelSEED -1 1 0 null 0 -208.11 2.00001 29:4.21;27:15.66;21:15.11;17:14.57 17:-2.88;19:-7.08;27:-2.77;21:-2.71 null null null CC[C@@H](C(=O)O[C@H]1C[C@H](O)C=C2[C@H]1[C@@H](CC[C@H](C[C@H](CC(=O)[O-])O)O)[C@H](C=C2)C)C TUZYXOIXSAXUGO-PZAWKZKUSA-M HMDB05022;HMDB14321 63618;8360;63660 InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/p-1/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 C01844 cpd01269 MNXM3085 2ppoh 2-Propanol C3H8O 60 ModelSEED 0 1 0 null 0 -43.72 0.294634 4:17.26 4:-1.81 null null null CC(O)C KFZMGEQAYNKOFK-UHFFFAOYSA-N HMDB00863 17824;14897;26280;43588;8467 InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3 C01845 2ppoh ISO-PROPANOL cpd01270 MNXM208 fmnh2 FMNH2 C17H21N4O9P 457 ModelSEED -2 1 0 null 0 -346.33 3.06432 30:6.76;26:14.31;8:8.46;23:13.25;19:12.23;29:1.78 19:-5.82;16:-3.23;26:-3.37;23:-3.48;8:-1.49 null null null O[C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)Cn1c2cc(C)c(cc2[nH]c2c1[nH]c(=O)nc2O)C YTNIXZGTHTVJBW-SCRDCRAPSA-L HMDB01142 133886;16048;13318;15017;21128;42517;8782;57618 InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-2/t11-,12+,14-/m0/s1 C01847 fmnh2 FMNH2 cpd01271 MNXM3353 Rifamycin B Rifamycin B C39H47NO14 753 ModelSEED -2 1 0 null 0 -342.669 4.00897 48:14.36;53:6.82;52:8.66;26:13.61;38:3.02;16:14.97 52:-6.7;28:-6.7;26:-0.82;16:-2.98;41:-2.9;48:-2.99 null null null CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(OCC(=O)[O-])cc(c(c2c(c3C)O)O)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@H]1C)OC(=O)C)C)O)C)O)C)/C SQTCRTQCPJICLD-KTQDUKAHSA-L 17876;15053;26578;8859;58306 InChI=1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(51-16-27(42)43)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)52-14-13-25(50-9)19(3)35(53-23(7)41)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,44-47H,16H2,1-9H3,(H,40,49)(H,42,43)/p-2/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1 C01848 RIFAMYCIN-B cpd01272 MNXM4808 Rifamycin O Rifamycin O C39H47NO14 753 ModelSEED 0 1 0 null 0 -338.73 5.16911 20:14.95;30:12.85;46:14.29;52:8.6 4:-4.44;52:-4.77;30:-4.74;20:-2.98;46:-2.99;40:-2.89 null null null CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(c(c3C)O)C(=O)C(=CC32OCC(=O)O3)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@H]1C)OC(=O)C)C)O)C)O)C)/C RAFHKEAPVIWLJC-KQOHHTLASA-N 16324;15054;26579;8860 InChI=1S/C39H47NO14/c1-17-11-10-12-18(2)37(48)40-24-15-39(51-16-26(42)53-39)29-27(33(24)46)32(45)22(6)35-28(29)36(47)38(8,54-35)50-14-13-25(49-9)19(3)34(52-23(7)41)21(5)31(44)20(4)30(17)43/h10-15,17,19-21,25,30-31,34,43-45H,16H2,1-9H3,(H,40,48)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,30-,31+,34+,38-,39?/m0/s1 C01849 RIFAMYCIN-O cpd01273 MNXM722836 Rosmarinate Rosmarinate C18H15O8 359 ModelSEED -1 1 0 null 0 -227.19 2.27942 15:12.74;11:8.99;26:12.13;25:8.39;13:3.13 15:-6.29;26:-6.28;17:-6.84;25:-6.3;11:-6.3 null null null O=C(O[C@@H](C(=O)[O-])Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O DOUMFZQKYFQNTF-WUTVXBCWSA-M HMDB03572;HMDB02887 17226;15055;26582;8894;8895;50371;58062;71493;92370 InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/p-1/b6-3+/t16-/m1/s1 C01850 CPD-6981 cpd01274 MNXM4105 Scopolamine Scopolamine C17H21NO4 303 ModelSEED 0 1 0 null 0 10000000 10000000 22:15.27 13:-7.25;22:-2.68;4:-6;6:7.88 null null null OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@H]2N([C@@H](C1)[CH]1[CH]2O1)C STECJAGHUSJQJN-FWXGHANASA-N HMDB03573;HMDB14885 16794;15066;26610;9056;61269 InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1 C01851 SCOPOLAMINE cpd01275 MNXM823 Secologanin Secologanin C17H24O10 388 ModelSEED 0 1 0 null 0 -291.51 2.70905 26:13.57;22:12.84;27:15.2;25:14.6;6:12.27 22:-3.74;7:-6.12;25:-3.51;26:-3.49;17:-4.03;27:-2.9 null null null O=CC[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O CSKKDSFETGLMSB-NRZPKYKESA-N 18002;15070;18500;45549;9076 InChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1 C01852 SECOLOGANIN-CPD cpd01276 MNXM92662 Stipitatate Stipitatate C8H4O5 180 ModelSEED -2 1 0 null 0 -141.31 2.03924 10:6.29;7:3.83;12:10.51 10:-6.98;12:-6.4;13:-8.78 null null null O=c1cc(cc(c(c1)O)O)C(=O)[O-] ANEBWDNUQVPSJT-UHFFFAOYSA-M 15957;15116;26777;9272;57587;77842 InChI=1S/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,9H,(H,10,11)(H,12,13)/p-1 C01853 STIPIT-CPD cpd01277 MNXM82818 Streptamine Streptamine C6H16N2O4 180 ModelSEED 2 1 0 null 0 -149.46 1.44475 11:14.42;12:15.23;8:13.85;6:13.09 4:8.92;6:-3.22;11:-3.48;8:-3.36;12:-3.36;10:7.16 null null null O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1[NH3+])O)[NH3+] ANLMVXSIPASBFL-FAEUDGQSSA-P 27955;26779;9277 InChI=1S/C6H14N2O4/c7-1-3(9)2(8)5(11)6(12)4(1)10/h1-6,9-12H,7-8H2/p+2/t1-,2+,3-,4+,5-,6- C01854 CPD-10147 cpd01278 MNXM4200 Taxiphyllin Taxiphyllin C14H17NO7 311 ModelSEED 0 1 0 null 0 -193.28 5.24471 5:15.47;22:9.46;17:13.53;13:14.5;8:12.65;18:14.97 8:-3.74;13:-3.51;3:-3.98;17:-3.49;22:-5.96;18:-2.9 null null null OC[C@H]1O[C@@H](O[C@H](c2ccc(cc2)O)C#N)[C@@H]([C@H]([C@@H]1O)O)O NVLTYOJHPBMILU-GMDXDWKASA-N HMDB30704 16267;15207;26862;9418 InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10+,11+,12-,13+,14+/m0/s1 C01855 CPD-1103 cpd01279 MNXM4845 Thioacetate Thioacetate C2H3OS 75 ModelSEED -1 1 0 null 0 -19.35 2.85776 4:0.62 null null null [O-]C(=S)C DUYAAUVXQSMXQP-UHFFFAOYSA-M HMDB31188 16555;9547;26952;30320;15233;26951;46800 InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4)/p-1 C01857 CPD-435 cpd01280 MNXM3377 Trichodiene Trichodiene C15H24 204 ModelSEED 0 1 0 null 0 85.28 2.94124 null null null CC1=CC[C@@](CC1)(C)[C@@]1(C)CCCC1=C YFLSTROSSKYYNK-CABCVRRESA-N 15861;15259;27103;9689 InChI=1S/C15H24/c1-12-7-10-14(3,11-8-12)15(4)9-5-6-13(15)2/h7H,2,5-6,8-11H2,1,3-4H3/t14-,15+/m1/s1 C01860 TRICHODIENE-CPD cpd01281 MNXM1871 Trithionate Trithionate O6S3 192 ModelSEED -2 1 0 null 0 -229 0.5 9:-2.21;5:-3.1 null null null [O-]S(=O)(=O)SS(=O)(=O)[O-] KRURGYOKPVLRHQ-UHFFFAOYSA-L 15987;11095;15267;27152;9749;29210;33483 InChI=1S/H2O6S3/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2 C01861 tton CPD-552 cpd01282 MNXM4881 Xanthoaphin Xanthoaphin C30H26O10 546 ModelSEED 0 1 0 null 0 10000000 10000000 17:13.24;34:10.03;25:9.44;23:13.85;24:11.71;18:11.13 25:-3.84;34:-3.84;38:-3.51;29:-2.91;18:-4.36;24:-4.36 null null null C[C@H]1O[C@H](C)c2c3[C@@H]1O[C@@]1(O)CC(=O)c4c5c1c3c1c(c2O)C(=O)C[C@]2(c1c5c1c(c4O)[C@@H](C)O[C@@H]([C@H]1O2)C)O HNUPXDLGAHSVEQ-YSPTYUJLSA-M 18073;10062;15320;27321;77712 InChI=1S/C30H26O10/c1-7-13-21-19-17-15(25(13)33)11(31)5-30(36)24(17)20-18-16(26(34)14-8(2)38-10(4)28(40-30)22(14)20)12(32)6-29(35,23(18)19)39-27(21)9(3)37-7/h7-10,27-28,33-36H,5-6H2,1-4H3/p-1/t7-,8-,9-,10-,27-,28-,29+,30+/m1/s1 C01863 XANTHOAPHIN cpd01283 MNXM4666 Methoxsalen Methoxsalen C12H8O4 216 ModelSEED 0 1 0 null 0 -69.97 3.05717 14:-7.17;13:-3.47;15:-7.81 null null null COc1c2oc(=O)ccc2cc2c1occ2 QXKHYNVANLEOEG-UHFFFAOYSA-N HMDB14693 18358;10068;101063;12268;12715;21960;27330;27331;29040;40342 InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 C01864 CPD-13042 cpd01284 MNXM89448 Zopolrestat Zopolrestat C19H11F3N3O3S 418 ModelSEED -1 1 0 null 0 10000000 10000000 15:3.48 7:-0.1;18:2.25 null null null [O-]C(=O)Cc1nn(Cc2nc3c(s2)ccc(c3)C(F)(F)F)c(=O)c2c1cccc2 BCSVCWVQNOXFGL-UHFFFAOYSA-M 46609 InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)/p-1 C01865 cpd01285 MNXM3738 (+)-Sabinone (+)-Sabinone C10H14O 150 ModelSEED 0 1 0 null 0 24.57 4.16607 11:-5.01 null null null O=C1C[C@]2([C@@H](C1=C)C2)C(C)C PBLWMCQDAGOTPV-SCZZXKLOSA-N 15403;10764;18455;46 InChI=1S/C10H14O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8H,3-5H2,1-2H3/t8-,10+/m1/s1 C01868 -SABINONE cpd01286 MNXM114304 (-)-Sympatol (-)-Sympatol C9H14NO2 168 ModelSEED 1 1 0 null 0 -40.38 1.27711 12:9.76;6:14.27 6:-3.17;12:-5.96;9:9.15 null null null O[C@H](c1ccc(cc1)O)C[NH2+]C YRCWQPVGYLYSOX-VIFPVBQESA-O HMDB62811 119;63694 InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/p+1/t9-/m0/s1 C01869 1-4-HYDROXYPHENYL-2-METHYLAMINOETHAN cpd01287 MNXM4206 (R)-Vicianin (R)-Vicianin C19H25NO10 427 ModelSEED 0 1 0 null 0 -274.06 5.76048 29:14.82;6:14.34;8:12.88;14:13.39;30:13.83;26:12.37 8:-3.74;26:-3.74;13:-3.51;29:-3.51;14:-3.49;30:-3.37 null null null N#C[C@@H](c1ccccc1)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O YYYCJNDALLBNEG-HTSYZHAISA-N 16358;11013;18708;356 InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11-,12+,13-,14+,15-,16+,17+,18+,19+/m0/s1 C01870 R-VICIANIN cpd01288 MNXM13846 1,4-Dithiane 1,4-Dithiane C4H8S2 120 ModelSEED 0 1 0 null 0 14.16 1.72334 null null null S1CCSCC1 LOZWAPSEEHRYPG-UHFFFAOYSA-N HMDB31474 540 InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2 C01871 cpd01289 MNXM4293 2-Iodophenol 2-Iodophenol C6H5IO 220 ModelSEED 0 1 0 null 0 8.72 1.52249 4:8.41 4:-6.46 null null null Oc1ccccc1I KQDJTBPASNJQFQ-UHFFFAOYSA-N 16706;11602;1174;19665 InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H C01874 2-IODOPHENOL cpd01290 MNXM4865 2-Undecanone 2-Undecanone C11H22O 170 ModelSEED 0 1 0 null 0 -22.74 0.757159 9:19.64 10:-7.27 null null null CCCCCCCCCC(=O)C KYWIYKKSMDLRDC-UHFFFAOYSA-N HMDB33713 17700;11658;1280;19792 InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3 C01875 2-UNDECANONE cpd01291 MNXM36771 3-Oxosteroid 3-Oxosteroid C19H30O 274 ModelSEED 0 1 0 null 0 -2.98 7.25719 20:-7.35 null null null O=C1CCC2([CH](C1)CC[CH]1[CH]2CCC2([CH]1CCC2)C)C 47788;13607;1653;20182;71186 C01876 3-Oxosteroids cpd01292 MNXM722852 4-Oxoproline 4-Oxoproline C5H6NO3 128 ModelSEED -1 1 0 null 0 -95.82 0.81933 6:17.56;7:1.41 3:7.88;9:-8.44 null null null O=C1CN[C@@H](C1)C(=O)[O-] HFXAFXVXPMUQCQ-BYPYZUCNSA-N 16821;20468;42059;37011;12041;1923;58670;77656;84813 InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/t4-/m0/s1 C01877 4-OXOPROLINE cpd01293 MNXM722719 5oxpro 5-Oxoproline C5H6NO3 128 ModelSEED -1 1 0 null 0 -110.12 0.890171 2:14.09;7:3.11 2:-4.42 null null null O=C1CC[C@H](N1)C(=O)[O-] ODHCTXKNWHHXJC-VKHMYHEASA-M HMDB00267;HMDB00805;HMDB60262 1247942 16010;12157;20624;2116;44943;18183;12153;20619;2113;44704;57606;58402 InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-1/t3-/m0/s1 C01879 5oxpro 5-OXOPROLINE cpd01294 MNXM2682 2-Oxepanone 2-Oxepanone C6H10O2 114 ModelSEED 0 1 0 null 0 -55.1 1.46444 4:-7.03 null null null O=C1CCCCCO1 PAPBSGBWRJIAAV-UHFFFAOYSA-N HMDB60476 17915;12214;20720;2186 InChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2 C01880 CPD-101 cpd01295 MNXM10434 7-Oxosteroid 7-Oxosteroid C19H30O 274 ModelSEED 0 1 0 null 0 -2.98 7.25719 14:-7.43 null null null O=C1C[CH]2CCCCC2([CH]2[CH]1[CH]1CCCC1(CC2)C)C 47789;13618;20796;2283 C01881 7-Oxosteroids cpd01296 MNXM48596 ADP-D-ribose ADP-D-ribose C15H21N5O14P2 557 ModelSEED -2 1 0 null 0 -585.97 3.79729 26:1.8;22:2.56;36:13.74;35:11.61;14:12.96 36:-3.73;35:-4.26;14:-3.66;9:-3.48;15:3.94;6:-9.18 null null null OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[O-] SRNWOUGRCWSEMX-TYASJMOZSA-L 1131972;2393945;8870342 16960;13231;20850;2351;32889;40752;57967 InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/p-2/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1 C00301;C01882 adprib ADENOSINE_DIPHOSPHATE_RIBOSE cpd01297 MNXM2963 Glyceride Glyceride C4H7O4R 120 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)OC[CH](CO)O 17408;14613;18994;2465;25377;29099;35759;64683 C01885 1-Acyl-sn-glycerols cpd01298 MNXM1106 aact Aminoacetone C3H8NO 74 ModelSEED 1 1 0 null 0 -36.68 0.300676 2:17.3 4:-7.84;5:7.84 null null null CC(=O)C[NH3+] BCDGQXUMWHRQCB-UHFFFAOYSA-O HMDB02134;HMDB60177 17906;13767;19025;2648;42749;42849;58320 InChI=1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3/p+1 C01888 aact AMINO-ACETONE cpd01299 MNXM162745 Aralkylamine Aralkylamine C7H10N 108 ModelSEED 1 1 0 null 0 26.97 0.805105 null null null *[NH3+] 18000;13816;13860;22615;2802;2861;22644;88332 C01890 Arylalkylamines cpd01300 MNXM3917 Asparagusate Asparagusate C4H5O2S2 149 ModelSEED -1 1 0 null 0 -70.46 1.51551 5:3.98 null null null [O-]C(=O)C1CSSC1 AYGMEFRECNWRJC-UHFFFAOYSA-M HMDB29611 13862;18091;22657;2876 InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)/p-1 C01892 ASPARAGUSATE cpd01301 MNXM4489 Biotin amide Biotin amide C10H17N3O2S 243 ModelSEED 0 1 0 null 0 -66.58 2.36771 4:13.6;15:16.31 15:-0.88;4:-0.25 null null null NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2 XFLVBMBRLSCJAI-ZKWXMUAHSA-N HMDB01458 16615;13906;22883;3109 InChI=1S/C10H17N3O2S/c11-8(14)4-2-1-3-7-9-6(5-16-7)12-10(15)13-9/h6-7,9H,1-5H2,(H2,11,14)(H2,12,13,15)/t6-,7-,9-/m0/s1 C01893 CPD-574 cpd01302 MNXM3551 Biotinyl-CoA Biotinyl-CoA C31H47N9O18P3S2 990 ModelSEED -3 1 0 null 0 -808.1 4.35928 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=C(NCCSC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O WNMONPKUDXWVKE-OLABLILRSA-J 15516;13908;22886;3111;57370 InChI=1S/C31H50N9O18P3S2/c1-31(2,25(44)28(45)34-8-7-19(41)33-9-10-62-20(42)6-4-3-5-18-21-16(12-63-18)38-30(46)39-21)13-55-61(52,53)58-60(50,51)54-11-17-24(57-59(47,48)49)23(43)29(56-17)40-15-37-22-26(32)35-14-36-27(22)40/h14-18,21,23-25,29,43-44H,3-13H2,1-2H3,(H,33,41)(H,34,45)(H,50,51)(H,52,53)(H2,32,35,36)(H2,38,39,46)(H2,47,48,49)/p-4/t16-,17-,18-,21-,23-,24-,25+,29-/m1/s1 C01894 CPD-203 cpd01303 MNXM44490 Bleomycin B2 Bleomycin B2 C55H86N20O21S2 1426 ModelSEED 2 1 0 null 0 -518.59 8.022 77:12.55;85:11.57;39:13.05 95:-0.76;75:5.85;31:3.53;85:-0.6;35:6.99;98:12.07 null null null OC[C@@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCCNC(=[NH2+])N)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)[NH3+])c2nc[nH]c2)[C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O PRTXBCGVZPGNBP-XOGQCRKLSA-Q 28641;22906;3140;41157;67809 InChI=1S/C55H83N20O21S2/c1-19-32(72-45(75-43(19)58)24(11-30(57)79)67-12-23(56)44(59)85)49(89)74-34(40(25-13-63-18-68-25)94-53-42(38(83)36(81)28(14-76)93-53)95-52-39(84)41(96-55(62)91)37(82)29(15-77)92-52)50(90)69-21(3)35(80)20(2)46(86)73-33(22(4)78)48(88)65-10-7-31-70-27(17-97-31)51-71-26(16-98-51)47(87)64-8-5-6-9-66-54(60)61/h13,16-18,20-24,28-29,33-42,52-53,67,76-78,80-84H,5-12,14-15,56H2,1-4H3,(H17-,57,58,59,60,61,62,63,64,65,66,68,69,72,73,74,75,79,85,86,87,88,89,90,91)/q-1/p+3/t20-,21+,22+,23-,24-,28-,29+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,52+,53-/m0/s1 C01895 CPD-13137 cpd01304 MNXM8363 Camptothecin Camptothecin C20H16N2O4 348 ModelSEED 0 1 0 null 0 5.54 5.05438 26:11.93 11:-7.76;19:3.07;26:-4.14;14:-7.02 null null null CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4cc3Cn1c2=O VSJKWCGYPAHWDS-FQEVSTJZSA-N 27656;22997;3343 InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1 C01897 CPD-11776 cpd01305 MNXM4537 Cucurbitacin Cucurbitacin C31H43O8R 544 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)OC(/C=C/C(=O)[C@@]([CH]1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([CH]2CC=C2[C@H]1C[C@H](O)C(=O)C2(C)C)*)C)(O)C)(C)C 16219;14033;23409;3939 C01901 cpd01306 MNXM1323 Cycloartenol Cycloartenol C30H50O 426 ModelSEED 0 1 0 null 0 10000000 10000000 21:19.49 21:-0.84 null null null CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C ONQRKEUAIJMULO-SPBTXPORSA-N HMDB36591 17030;14044;20841;3995 InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21?,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1 C01902 cyart CYCLOARTENOL cpd01307 MNXM1018 D-Lyxitol D-Lyxitol C5H12O5 152 ModelSEED 0 1 0 null 0 -189.02 0.79901 10:15.58;8:14.84;9:16.15;6:13.1;4:14.01 4:-3.49;10:-2.9;9:-2.9;8:-3.36;6:-3.36 null null null OC[C@H]([CH]([C@@H](CO)O)O)O HEBKCHPVOIAQTA-QWWZWVQMSA-N HMDB00568 18333;12912;20916;4105 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1 C01904 abt__D CPD-355 cpd01308 MNXM7235 D-Asparagine D-Asparagine C4H8N2O3 132 ModelSEED 0 1 0 null 0 -123.31 0.587299 8:15.88;6:2 8:-1.02;4:8.43 null null null NC(=O)C[C@H](C(=O)[O-])[NH3+] DCXYFEDJOCDNAF-UWTATZPHSA-N HMDB33780 28159;20918;4107;32656;32657;74337 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1 C01905 CPD-3633 cpd01309 MNXM44035 D-Hamamelose D-Hamamelose C6H12O6 180 ModelSEED 0 1 0 null 0 -217.61 1.3695 9:11.28;10:15.44;7:14.73;5:12.65;12:13.66 7:-3.62;8:-3.91;12:-3.37;9:-4.38;10:-3.1;5:-4.1 null null null OC[C@]1(O)[CH](O)OC[C@H]([C@H]1O)O ZGVNGXVNRCEBDS-HSUXUTPPSA-N 18004;12988;21034;4192;58347 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h2,4-5,7,9-12H,1,3H2/t4-,5-,6-/m1/s1 C01906 D-HAMAMELOSE cpd01310 MNXM3576 Daunomycin Daunomycin C27H30NO10 528 ModelSEED 1 1 0 null 0 -243.83 4.40376 8:11.7;21:17.66;16:13.04;13:10;37:13.9 33:9.17;8:-3.74;13:-3.78;16:-3.66;11:-3.94;37:-3.31 null null null COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H]([NH3+])[C@@H]([C@@H](O1)C)O)C[C@](C2)(O)C(=O)C STQGQHZAVUOBTE-VGBVRHCVSA-O HMDB14832 41977;23560;41970;4330;65723;64677 InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,14-,16-,17-,22+,27-/m0/s1 C01907 CPD-13962 cpd01311 MNXM1020 dtbt Dethiobiotin C10H17N2O3 213 ModelSEED -1 1 0 null 0 -115.31 1.45097 14:4.63;3:13.83 3:-0.24 null null null [O-]C(=O)CCCCC[CH]1NC(=O)N[CH]1C AUTOLBMXDDTRRT-UHFFFAOYSA-M HMDB03581 16691;14132;23649;4457;42280;36990;42279;57861 InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/p-1 C01909 dtbt DETHIOBIOTIN cpd01312 MNXM51235 Disaccharide Disaccharide C12H22O11 342 ModelSEED 0 1 0 null 0 -376.76 3.02215 9:13.16;21:14.62;18:12.58;22:13.64;14:14.23;15:11.58 14:-3.73;21:-3.51;22:-3.49;11:-2.9;23:-2.9;9:-3.52 null null null null cpd01313 MNXM2823 Abomacetin Abomacetin C37H68NO13 734 ModelSEED 1 1 0 null 0 10000000 10000000 6:14.12;46:13.59;24:15.99;39:14.67;22:13.18;47:12.72 6:-3.16;41:-2.95;47:-3.54;46:-3.51;31:8.38;39:-3.36 null null null CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)O ULGZDMOVFRHVEP-RWJQBGPGSA-O HMDB14344 42355;112506;23950;28672;42352;4841;4843;64268 InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/p+1/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 C01912 CPD-13804 cpd01314 MNXM156049 Ferrocyanide Ferrocyanide C6FeN6 212 ModelSEED 2 1 0 null 0 10000000 10000000 null null null N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N ORXDSIPBTFAEKJ-UHFFFAOYSA-N HMDB32287 5032 InChI=1S/6CN.Fe/c6*1-2;/q;;;;;;-4 C01913 CPD-15487 cpd01315 MNXM105289 Galactolipid Galactolipid C6H11O6R 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O 5254 C01915 cpd01316 MNXM11665 Gentamicin A Gentamicin A C18H40N4O10 472 ModelSEED 4 1 0 null 0 -309.31 3.88017 25:13.27;6:12.79;23:14.64;27:13.74 9:9.75;30:9.03;18:8.26;6:-3.48;15:7.67;23:-3.38 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O[C@H]2OC[C@H]([C@@H]([C@H]2O)[NH2+]C)O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)[NH3+] LKKVGKXCMYHKSL-LLZRLKDCSA-R 28418;24207;5307 InChI=1S/C18H36N4O10/c1-22-10-7(24)4-29-18(13(10)27)32-16-6(20)2-5(19)15(14(16)28)31-17-9(21)12(26)11(25)8(3-23)30-17/h5-18,22-28H,2-4,19-21H2,1H3/p+4/t5-,6+,7-,8+,9+,10+,11+,12+,13-,14-,15+,16-,17+,18-/m0/s1 C01917 CPD-14206 cpd01317 MNXM90987 Geranoyl-CoA Geranoyl-CoA C31H47N7O17P3S 914 ModelSEED -3 1 0 null 0 -734.44 3.71628 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=C(NCCSC(=O)/C=C(\CCC=C(C)C)/C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O FWLPCGPDGSQPGT-RWOXWOGGSA-J InChI=1S/C31H50N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,13,16-17,20,24-26,30,41-42H,6,8-12,14-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b19-13-/t20-,24-,25-,26+,30-/m1/s1 C01920 cpd01318 MNXM1560 GCA Glycocholate C26H42NO6 464 ModelSEED -1 1 0 null 0 -196.57 7.13741 26:18.3;28:15.69;32:3.27 26:-1.47;10:-0.73;28:-4.09;19:-0.16 null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCC(=O)[O-])C)C)O)C RFDAIACWWDREDC-FRVQLJSFSA-M HMDB00138 17687;11894;20215;24378;29080;42804;5464;29746;14345;24377;58235 InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/p-1/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 C01921 GLYCOCHOLIC_ACID cpd01319 MNXM56604 Homoarginine Homoarginine C7H17N4O2 189 ModelSEED 1 1 0 null 0 -72.15 1.58 7:2.49 5:9.45;13:12.3;10:-0.51 null null null NC(=[NH2+])NCCCC[C@@H](C(=O)[O-])[NH3+] QUOGESRFPZDMMT-YFKPBYRVSA-O HMDB00670 27747;24605;43266;5749 InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/p+1/t5-/m0/s1 C01924 HOMOARGININE cpd01320 MNXM2381 Hygromycin B Hygromycin B C20H40N3O13 530 ModelSEED 3 1 0 null 0 -440.91 5.79808 19:13.04;15:14.91;30:14;20:13.51;10:11.94 34:9.83;30:-3.34;35:8.61;22:7.92;19:-3.5;20:-3.49 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H]([NH3+])C[C@@H]([C@H]2O)[NH2+]C)[C@@H]2[C@H]([C@H]1O)OC1(O2)O[C@H]([C@H](CO)[NH3+])[C@@H]([C@@H]([C@H]1O)O)O GRRNUXAQVGOGFE-NZSRVPFOSA-Q HMDB34229 16976;14426;24752;43202;5821;4454;57971 InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/p+3/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1 C01688;C01925 HYGROMYCIN-B cpd01321 MNXM724836 Indometacin Indometacin C19H15ClNO4 356 ModelSEED -1 1 0 null 0 -51.16 2.23306 23:3.8 15:-6.28;1:-9.2 null null null COc1ccc2c(c1)c(CC(=O)[O-])c(n2C(=O)c1ccc(cc1)Cl)C CGIGDMFJXJATDK-UHFFFAOYSA-M HMDB14473 49662;49660;5918 InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)/p-1 C01926 CPD-10545 cpd01322 MNXM724850 Isoflavanone Isoflavanone C15H12O2 224 ModelSEED 0 1 0 null 0 4.63 2.0662 1:14.66 9:-6.57;8:-8.17 null null null O=C1[CH](COc2c1cccc2)c1ccccc1 RTRZOHKLISMNRD-UHFFFAOYSA-N 27945;24890;6012 InChI=1S/C15H12O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-9,13H,10H2 C01927 CPD-15821 cpd01323 MNXM95153 Ketoaldehyde Ketoaldehyde C2HO2R 58 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CC(=O)* 24960;6124 C01928 cpd01324 MNXM4010 cbs_412 L-Histidinal C6H10N3O 140 ModelSEED 1 1 0 null 0 7.07 1.13842 5:18.17;6:13.09 9:-7.67;4:6.06;10:7.51 null null null C(c1cnc[nH]1)[C@H]([NH3+])C=O VYOIELONWKIZJS-YFKPBYRVSA-O HMDB12234 27676;21323;6239;64805;64802 InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/p+1/t5-/m0/s1 C01929 HISTIDINAL cpd01325 MNXM95172 L-Lysinamide L-Lysinamide C6H17N3O 147 ModelSEED 2 1 0 null 0 -41.6 0.750653 6:16.63 6:-2.81;4:7.75;10:10.21 null null null [NH3+]CCCC[C@@H](C(=O)N)[NH3+] HKXLAGBDJVHRQG-YFKPBYRVSA-P 6263;21353 InChI=1S/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/p+2/t5-/m0/s1 C01930 cpd01326 MNXM89922 lystrna L-Lysyl-tRNA C6H13N2O2R 146 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]CCCC[C@@H](C(=O)O[C@@H]1[C@@H](COP(=O)(O[C@@H]2[C@@H](COP(=O)(O[C@@H]3[C@@H](CO)O[C@H]([C@@H]3O)*)[O-])O[C@H]([C@@H]2O)*)[O-])O[C@H]([C@@H]1O)*)[NH3+] 379736;379795 16047;13137;13138;6267 C01931 lystrna cpd01327 MNXM3290 L-Norleucine L-Norleucine C6H13NO2 131 ModelSEED 0 1 0 null 0 -83.06 0.394216 5:2.79 4:9.53 null null null [O-]C(=O)[C@@H]([NH3+])CCCC LRQKBLKVPFOOQJ-YFKPBYRVSA-N HMDB01645 18347;13055;21204;44357;44414;44556;6276;21203;58455 InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 C01933 L-2-AMINOHEXANOATE cpd01328 MNXM2248 L-Rhamnonate L-Rhamnonate C6H11O6 179 ModelSEED -1 1 0 null 0 -232.43 0.807937 11:3.53;4:14.87;8:12.95;10:15.69;6:13.76 6:-3.47;4:-3.54;8:-4.08;10:-2.97 null null null O[C@H]([C@H]([C@H](C(=O)[O-])O)O)[C@@H](O)C NBFWIISVIFCMDK-QMKXCQHVSA-M 17357;13158;21375;6290;58118 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3-,4+,5+/m0/s1 C01934 L-RHAMNONATE cpd01329 MNXM1317 malthx Maltohexaose C36H62O31 990 ModelSEED 0 1 0 null 0 -1010.68 9.05923 18:12.53;56:13.37;59:11.51;14:12.19;34:13.08;40:12.81 18:-3.74;34:-3.74;62:-3.74;14:-3.74;56:-3.73;9:-3.52 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[CH]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O OCIBBXPLUVYKCH-QXVNYKTNSA-N HMDB12253 27445;25141;6667;61953 InChI=1S/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32-,33-,34-,35-,36-/m1/s1 C01936 malthx MALTOHEXAOSE cpd01330 MNXM157870 Methotrexate Methotrexate C20H20N8O5 452 ModelSEED -2 1 0 null 0 -41.82 3.63566 29:3.9;31:2.81;23:15.86 14:0.12;23:-3.58;6:4.57;7:-7;2:-0.79 null null null [O-]C(=O)CC[C@@H](C(=O)[O-])NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C FBOZXECLQNJBKD-ZDUSSCGKSA-L HMDB14703 44185;44183;6837;50680;50681;93775 InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/p-2/t13-/m0/s1 C01937 CPD-6041 cpd01331 MNXM64197 Naphthazarin Naphthazarin C10H6O4 190 ModelSEED 0 1 0 null 0 -95.18 1.90155 9:13.21;8:10.41;12:11.95 10:-7.28;14:-9.22;8:-3.66;12:-3.66 null null null O=C1CCC(=O)c2c1c(O)ccc2O RQNVIKXOOKXAJQ-UHFFFAOYSA-N 28849;20521;7474 InChI=1S/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12H C01938 CPD-19245 cpd01332 MNXM4740 Nocardicin A Nocardicin A C23H23N4O9 499 ModelSEED -1 1 0 null 0 -221 3.95594 6:17.62;17:2.57;34:1.68;36:12.36;22:9.69 36:-3.95;33:9.06;22:-5.96;6:-5.01;11:4.18;3:-5.89 null null null [O-]/N=C(/c1ccc(cc1)OCC[C@H](C(=O)[O-])[NH3+])\C(=O)N[C@H]1CN(C1=O)[C@H](c1ccc(cc1)O)C(=O)[O-] CTNZOGJNVIFEBA-UPSUJEDGSA-L 17711;14662;25570;7604;58244;77658;81020 InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-2/b26-18-/t16-,17+,19-/m1/s1 C01941;C17350 CPD-19210;NOCARDICIN-A cpd01333 MNXM64875 Nonanoyl-CoA Nonanoyl-CoA C30H49N7O17P3S 904 ModelSEED -3 1 0 null 0 -774.49 3.67659 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O WLDUTYVSAGSKIV-FUEUKBNZSA-J HMDB13028 27770;25581;7617;76291 InChI=1S/C30H52N7O17P3S/c1-4-5-6-7-8-9-10-21(39)58-14-13-32-20(38)11-12-33-28(42)25(41)30(2,3)16-51-57(48,49)54-56(46,47)50-15-19-24(53-55(43,44)45)23(40)29(52-19)37-18-36-22-26(31)34-17-35-27(22)37/h17-19,23-25,29,40-41H,4-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/t19-,23-,24-,25+,29-/m1/s1 C01942 CPD-7302 cpd01334 MNXM2144 Obtusifoliol Obtusifoliol C30H50O 426 ModelSEED 0 1 0 null 0 33.21 9.57654 27:18.96 27:-1.07 null null null CC(C(=C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C)C MMNYKQIDRZNIKT-YLANKJTKSA-N HMDB01242;HMDB06843 17791;14678;25624;7717 InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24?,27+,28+,29-,30+/m1/s1 C01943 obfool OBTUSIFOLIOL cpd01335 MNXM342 occoa Octanoyl-CoA C29H46N7O17P3S 890 ModelSEED -4 1 0 null 0 -776.11 3.65028 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O KQMZYOXOBSXMII-CECATXLMSA-J HMDB01070;HMDB06257 390303;77337 15533;14681;25651;41542;7724;57386 InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t18-,22-,23-,24+,28-/m1/s1 C01944 occoa CPD-196 cpd01336 MNXM65422 Okadaic acid Okadaic acid C44H67O13 803 ModelSEED -1 1 0 null 0 -339.63 12.01 24:3.76;9:13.11;38:13.6;43:14.56;22:14.05 36:-3.12;54:-3.76;22:-3.78;9:-3.49;38:-3.41;43:-3.11 null null null CC1=C[C@]2(O[C@@H](C1)[C@@H](/C=C/[C@H]1CC[C@]3(O1)CC[C@@H]1[CH](O3)[C@H](O)C(=C)[C@H](O1)[C@H](C[C@@H]([CH]1O[C@@]3(CCCCO3)CC[C@H]1C)C)O)C)O[C@@H](CC[C@H]2O)C[C@](C(=O)[O-])(O)C QNDVLZJODHBUFM-WFXQOWMNSA-M HMDB30441 131162;44658;44655;7733 InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/p-1/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1 C01945 CPD-13256 cpd01337 MNXM2849 Romicil Romicil C35H62NO12 688 ModelSEED 1 1 0 null 0 10000000 10000000 32:13.02;7:16.39;16:14.52;47:13.63 3:-3.4;38:8.38;32:-3.58;16:-3.01;45:-2.72;47:-3.45 null null null CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](O)[C@H](C(=O)[C@@]3(C[C@@H]([C@@H]([C@H]2C)O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)C)CO3)C)O[C@H]([C@@H]1O)C RZPAKFUAFGMUPI-QESOVKLGSA-O 16869;14682;25659;7737;57933 InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/p+1/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35+/m0/s1 C01946 OLEANDOMYCIN cpd01338 MNXM4079 ptdcal Pentadecanal C15H30O 226 ModelSEED 0 1 0 null 0 -12.99 1.15826 12:15.56 16:-6.94 null null null CCCCCCCCCCCCCCC=O XGQJZNCFDLXSIJ-UHFFFAOYSA-N HMDB31078 17302;14746;25873;7972 InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h15H,2-14H2,1H3 C01948 ptdcal CPD-388 cpd01339 MNXM4768 2-Pentanone 2-Pentanone C5H10O 86 ModelSEED 0 1 0 null 0 -32.46 0.332805 4:19.65 5:-7.27 null null null CCCC(=O)C XNLICIUVMPYHGG-UHFFFAOYSA-N HMDB34235 16472;14748;25886;7978 InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3 C01949 PENTAN-2-ONE cpd01340 MNXM76561 Picolinamide Picolinamide C6H6N2O 122 ModelSEED 0 1 0 null 0 4.08 1.59641 7:12.52 7:-1.04;3:1.17 null null null NC(=O)c1ccccn1 IBBMAWULFFBRKK-UHFFFAOYSA-N 8200 InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9) C01950 cpd01341 MNXM4785 Piperitenone Piperitenone C10H14O 150 ModelSEED 0 1 0 null 0 30.17 2.37031 6:-3.94 null null null CC1=CC(=O)C(=C(C)C)CC1 HKZQJZIFODOLFR-UHFFFAOYSA-N HMDB36999 17304;14842;26152;8239 InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6H,4-5H2,1-3H3 C01951 CPD-278 cpd01342 MNXM385 Pregnenolone Pregnenolone C21H32O2 316 ModelSEED 0 1 0 null 0 -20.55 6.87832 20:19.4;19:18.2 21:-7.36;19:-1.4 null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C(=O)C)C)C1)C ORNBQBCIOKFOEO-QGVNFLHTSA-N HMDB00253 193103;193164 16581;14881;26241;45027;8388;86573 InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1 C01953 prgnlone PREGNENOLONE cpd01343 MNXM12817 Pyrazinamide Pyrazinamide C5H5N3O 123 ModelSEED 0 1 0 null 0 -0.21 1.71147 7:11.46 3:-5.99;5:-0.68;7:-1.14 null null null NC(=O)c1cnccn1 IPEHBUMCGVEMRF-UHFFFAOYSA-N HMDB14483 45285;45281;8656 InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9) C01956 PYRAZINAMIDE cpd01344 MNXM5297 Secologanate Secologanate C16H21O10 373 ModelSEED -1 1 0 null 0 -295.66 2.67607 6:14.1;14:4.24;26:15.23;24:14.69;25:13.45;21:12.64 21:-3.74;24:-3.51;25:-3.49;17:-4.03;26:-2.9;7:-6.21 null null null O=CC[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)[O-])O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O PUEUIRDVQIKCCG-ZASXJUAOSA-M 9075 InChI=1S/C16H22O10/c1-2-7-8(3-4-17)9(14(22)23)6-24-15(7)26-16-13(21)12(20)11(19)10(5-18)25-16/h2,4,6-8,10-13,15-16,18-21H,1,3,5H2,(H,22,23)/p-1/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1 C01957 SECOLOGANATE cpd01345 MNXM3363 Taurocyamine Taurocyamine C3H9N3O3S 167 ModelSEED 0 1 0 null 0 -114.873 1.69512 3:-1.09 7:-2.34;10:12.23 null null null NC(=[NH2+])NCCS(=O)(=O)[O-] JKLRIMRKZBSSED-UHFFFAOYSA-N HMDB03584 17228;15198;26855;9409;58064 InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9) C01959 TAUROCYAMINE cpd01346 MNXM86846 Thalassemine Thalassemine C8H19N4O6P 298 ModelSEED 0 1 0 null 0 -293.32 2.00307 15:1.25;9:2.06 17:8.82;7:11.71;4:-1.7 null null null C[NH+]([C@H](C(=O)[O-])COP(=O)(OCCNC(=[NH2+])N)[O-])C FRAIHXIYAIPKII-LURJTMIESA-N 9508 InChI=1S/C8H19N4O6P/c1-12(2)6(7(13)14)5-18-19(15,16)17-4-3-11-8(9)10/h6H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H4,9,10,11)/t6-/m0/s1 C01961 cpd01347 MNXM3840 Thiocysteine Thiocysteine C3H7NO2S2 153 ModelSEED 0 1 0 null 0 10000000 10000000 1:10.39;7:2.04 6:9.03 null null null [O-]C(=O)[C@@H]([NH3+])CSS XBKONSCREBSMCS-REOHCLBHSA-N HMDB03585;HMDB06337 28839;21269;41628;41711;41718;41743;9551;58591 InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 C01962 thcys THIOCYSTEINE cpd01348 MNXM87436 Tolylacetate Tolylacetate C9H10O2 150 ModelSEED 0 1 0 null 0 -48.98 0.969592 10:-7.14 null null null CC(=O)Oc1ccc(cc1)C CDJJKTLOZJAGIZ-UHFFFAOYSA-N HMDB32075 9627 InChI=1S/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3 C01963 cpd01349 MNXM87485 Tos-Ph-CH2Cl Tos-Ph-CH2Cl C14H13ClO2S 280 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C SAIWYZORPMYQMI-UHFFFAOYSA-N 9641 InChI=1S/C14H13ClO2S/c1-11-2-6-13(7-3-11)18(16,17)14-8-4-12(10-15)5-9-14/h2-9H,10H2,1H3 C01964 cpd01350 MNXM145047 Trimethoprim Trimethoprim C14H19N4O3 291 ModelSEED 1 1 0 null 0 12.96 2.54719 16:-8.29;13:-0.9;12:-7.06;11:-6.25;15:7.16 null null null COc1cc(Cc2c[nH+]c(nc2N)N)cc(c1OC)OC IEDVJHCEMCRBQM-UHFFFAOYSA-O HMDB14583 45924;45921;9731;46235 InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/p+1 C01965 CPD0-1581 cpd01351 MNXM2440 ubq9 Ubiquinone-9 C54H82O4 794 ModelSEED 0 1 0 null 0 170.59 5.05754 56:-6.92 null null null COC1=C(OC)C(=O)[CH](/C(=C\C=C(\CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)/C)/C1=O)C UUGXJSBPSRROMU-WJNLUYJISA-N HMDB06707 18160;15280;27185;9855 InChI=1S/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+ C01967 UBIQUINONE-9 cpd01352 MNXM169386 udcp Undecaprenol C55H90O 766 ModelSEED 0 1 0 null 0 262.22 5.56742 56:16.33 56:-2.22 null null null CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C VAJPCGVYTGDDAV-RPAYVJDFSA-N InChI=1S/C56H92/c1-14-25-47(4)28-16-29-49(6)32-18-33-51(8)36-20-37-53(10)40-22-41-55(12)44-24-45-56(13)43-23-42-54(11)39-21-38-52(9)35-19-34-50(7)31-17-30-48(5)27-15-26-46(2)3/h25-26,29-30,33-34,37-38,41-42,45H,14-24,27-28,31-32,35-36,39-40,43-44H2,1-13H3/b47-25+,48-30+,49-29+,50-34+,51-33+,52-38+,53-37+,54-42+,55-41+,56-45+ C01968 cpd01353 MNXM4132 Xanthommatin Xanthommatin C20H11N3O8 421 ModelSEED -2 1 0 null 0 -163.11 4.6457 25:1.01;13:5.23;8:12.75;30:0.38;23:15.15 29:8.76;10:4.29;4:-3.79;13:-8.6 null null null [NH3+][CH](C(=O)[O-])CC(=O)c1cccc2c1[nH]c1c(o2)cc(=O)c2c1c(=O)cc(n2)C(=O)[O-] QLAHWTNCEYYDRR-UHFFFAOYSA-M 16550;10064;15321;27322;57808 InChI=1S/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-1 C01969 XANTHOMMATIN cpd01354 MNXM362 cll_395 beta-Lactose C12H22O11 342 ModelSEED 0 1 0 null 0 -376.76 3.02215 9:13.16;21:14.62;18:12.58;22:13.64;14:14.23;15:11.58 14:-3.73;21:-3.51;22:-3.49;11:-2.9;23:-2.9;9:-3.52 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O GUBGYTABKSRVRQ-QKKXKWKRSA-N HMDB41627 17716;10296;10380;14497;22460;22760;25005;27755;27968;28577;613009;36218;10428;22846;35463;43665 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1 C00243;C01970 lcts CPD-15971;CPD-15972 cpd01355 MNXM89735 cll_396 beta-Maltose C12H22O11 342 ModelSEED 0 1 0 null 0 -376.76 3.02215 9:13.16;21:14.62;18:12.58;22:13.64;14:14.23;15:11.58 14:-3.73;21:-3.51;22:-3.49;11:-2.9;23:-2.9;9:-3.52 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O GUBGYTABKSRVRQ-QUYVBRFLSA-N 18147;10431;12396;22848 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 C01971 CPD-15717 cpd01356 MNXM4201 (R)-Amygdalin (R)-Amygdalin C20H27NO11 457 ModelSEED 0 1 0 null 0 -312.28 5.85133 8:12.35;31:13.73;14:13.32;30:14.62;27:12.85;6:14.22 27:-3.74;30:-3.51;13:-3.51;31:-3.49;14:-3.49;32:-2.9 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H](c3ccccc3)C#N)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O XUCIJNAGGSZNQT-JHSLDZJXSA-N HMDB35030 17019;10997;18681;336;27613;22537;2690 InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1 C08325 CPD-1125 cpd01357 MNXM1698 (R)-Mandelate (R)-Mandelate C8H7O3 151 ModelSEED -1 1 0 null 0 -87.92 0.808502 9:3.75;6:13.46 6:-4.04 null null null O[C@H](c1ccccc1)C(=O)[O-] IWYDHOAUDWTVEP-SSDOTTSWSA-M HMDB62635 17656;18689;344;45338;32382;11004;18688 InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/p-1/t7-/m1/s1 C01983 CPD-121 cpd01358 MNXM1097 (S)-Mandelate (S)-Mandelate C8H7O3 151 ModelSEED -1 1 0 null 0 -87.92 0.808502 9:3.75;6:13.46 6:-4.04 null null null O[C@@H](c1ccccc1)C(=O)[O-] IWYDHOAUDWTVEP-ZETCQYMHSA-M HMDB00703 17756;11034;11067;18786;25147;32800;18787;424;45767;35825;25149;32801 InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/p-1/t7-/m0/s1 C01984 CPD-122 cpd01359 MNXM33532 16-Oxosteroid 16-Oxosteroid C19H30O2 290 ModelSEED 0 1 0 null 0 -42.82 7.18123 21:18.3 19:-7.36;21:-1.36 null null null O[CH]1CCC2([CH](C1)CC[CH]1[CH]2CCC2([CH]1CC(=O)C2)C)C 47786;13583;19161;770 C01986 16-OXOSTEROID cpd01360 MNXM1100 o-Aminophenol o-Aminophenol C6H7NO 109 ModelSEED 0 1 0 null 0 -5.84 0.916481 6:10.35 6:-6.02;4:4.52 null null null Nc1ccccc1O CDAWCLOXVUBKRW-UHFFFAOYSA-N 18112;1023;11527;19476;39779 InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2 C01987 2-AMINOPHENOL cpd01361 MNXM3468 2-Nitrophenol 2-Nitrophenol C6H4NO3 138 ModelSEED -1 1 0 null 0 10000000 10000000 6:6.43 6:-6.69 null null null O=N(=O)c1ccccc1[O-] IQUPABOKLQSFBK-UHFFFAOYSA-M 16260;11631;1225;19726;57703 InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H/p-1 C01988 CPD-258 cpd01362 MNXM4331 3-Ethylmalate 3-Ethylmalate C6H8O5 160 ModelSEED -2 1 0 null 0 -199.57 0.422357 7:5.4;10:3.55;6:14.01 6:-3.87 null null null CC[CH]([CH](C(=O)[O-])O)C(=O)[O-] JUCRENBZZQKFGK-UHFFFAOYSA-L 15591;11795;1501;20017;57425 InChI=1S/C6H10O5/c1-2-3(5(8)9)4(7)6(10)11/h3-4,7H,2H2,1H3,(H,8,9)(H,10,11)/p-2 C01989 CPD-1130 cpd01363 MNXM3850 3-Oxalomalate 3-Oxalomalate C6H3O8 203 ModelSEED -3 1 0 null 0 -306.58 0.535061 1:17.42;13:2.23;9:4.7;6:13.92;11:3.09 6:-3.92 null null null [O-]C(=O)/C(=C(\C(=O)[O-])/O)/[CH](C(=O)[O-])O YILAUJBAPQXZGM-UHFFFAOYSA-K 15593;11865;20146;30926;1618;20147 InChI=1S/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1-2,7H,(H,9,10)(H,11,12)(H,13,14)/p-3 C01990 CPD-628 cpd01364 MNXM37824 5'-Nucleotide 5'-Nucleotide C5H9O7PR 213 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd01365 MNXM2491 5'-Oxoinosine 5'-Oxoinosine C10H10N4O5 266 ModelSEED 0 1 0 null 0 -91.6 2.7424 14:14.28;18:12.92;15:8.93;12:11.44 15:-5.14;9:3;14:-3.66;18:-3.53;6:-2.79;7:-4.7 null null null O=C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2=O UXDAQDIRNNXQHZ-KQYNXXCUSA-N 27427;1969;20495 InChI=1S/C10H10N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h1-4,6-7,10,16-17H,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 C01993 CPD-328 cpd01366 MNXM4429 Acetoxime Acetoxime C3H7NO 73 ModelSEED 0 1 0 null 0 -17 3.19441 5:12.44 5:-3.92;2:7.44 null null null ON=C(C)C PXAJQJMDEXJWFB-UHFFFAOYSA-N 15349;13710;22183;2400 InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3 C01995 ACETONE-OXIME cpd01367 MNXM793 Acetylcholine Acetylcholine C7H16NO2 146 ModelSEED 1 1 0 null 0 -25.26 2.03074 10:-7.01 null null null CC(=O)OCC[N+](C)(C)C OIPILFWXSMYKGL-UHFFFAOYSA-N HMDB00895 264643;372533 15355;12686;13715;22197;2416;40559 InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 C01996 ach ACETYLCHOLINE cpd01368 MNXM4430 Vinyl cyanide Vinyl cyanide C3H3N 53 ModelSEED 0 1 0 null 0 29.17 4.93699 null null null C=CC#N NLHHRLWOUZZQLW-UHFFFAOYSA-N 28217;22217;2442 InChI=1S/C3H3N/c1-2-3-4/h2H,1H2 C01998 ACRYLONITRILE cpd01369 MNXM3212 2-Propen-1-ol 2-Propen-1-ol C3H6O 58 ModelSEED 0 1 0 null 0 -20.21 0.423666 4:16.16 4:-2.29 null null null OCC=C XXROGKLTLUQVRX-UHFFFAOYSA-N HMDB31652 16605;13763;19765;2604 InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2 C02001 ALLYL-ALCOHOL cpd01370 MNXM2742 Aristolochene Aristolochene C15H24 204 ModelSEED 0 1 0 null 0 62.15 3.5889 null null null CC(=C)[C@H]1CC=C2[C@@](C1)(C)[C@@H](C)CCC2 YONHOSLUBQJXPR-KCQAQPDRSA-N 18027;13855;2824;36529;43445;32418;43441 InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m0/s1 C02004 ARISTOLOCHENE cpd01371 MNXM4473 Aspulvinone E Aspulvinone E C17H11O5 295 ModelSEED -1 1 0 null 0 -67.27 3.34861 22:9.05;8:6.02;16:9.65 22:-5.97;16:-6.01;10:-7.21;8:-6.73 null null null Oc1ccc(cc1)/C=C/1\OC(=O)C(=C1[O-])c1ccc(cc1)O BNNVVTQUWNGKPH-ZROIWOOFSA-M 17704;13863;22666;2891;58240 InChI=1S/C17H12O5/c18-12-5-1-10(2-6-12)9-14-16(20)15(17(21)22-14)11-3-7-13(19)8-4-11/h1-9,18-20H/p-1/b14-9- C02006 ASPULVINONE-E cpd01372 MNXM42851 Aspulvinone G Aspulvinone G C17H11O6 311 ModelSEED -1 1 0 null 0 -106.75 3.44556 23:9.43;10:5.74;15:10.87;14:8.69 10:-6.85;15:-6.04;14:-6.04;23:-5.97;12:-7.21 null null null Oc1ccc(cc1)/C=C/1\OC(=O)C(=C1[O-])c1ccc(cc1O)O OSFQTSPNDYMNDB-RZNTYIFUSA-M 28430;22667;2892 InChI=1S/C17H12O6/c18-11-3-1-9(2-4-11)5-14-16(21)15(17(22)23-14)10-6-12(19)8-13(20)7-10/h1-8,18-21H/p-1/b14-5- C02007 cpd01373 MNXM4474 Aspulvinone H Aspulvinone H C27H27O5 431 ModelSEED -1 1 0 null 0 -17.59 3.73074 8:6.22;17:9.45;26:8.85 26:-6.02;17:-6.06;8:-6.64;10:-7.21 null null null CC(=CCc1cc(ccc1O)/C=C/1\OC(=O)C(=C1[O-])c1ccc(c(c1)CC=C(C)C)O)C LFDYHAWYVIBCDT-OYKKKHCWSA-M 17099;13864;22668;2893;58013 InChI=1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3/p-1/b24-14- C02008 ASPULVINONE-H cpd01374 MNXM14073 Benzimidazole Benzimidazole C7H6N2 118 ModelSEED 0 1 0 null 0 50.12 1.61474 3:12.25 5:5.79 null null null c1ccc2c(c1)[nH]cn2 HYZJCKYKOHLVJF-UHFFFAOYSA-N 33173;36622;36623;36639;36641;41275;3028;41272 InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) C02009 BENZIMIDAZOLE cpd01375 MNXM4492 Blasticidin S Blasticidin S C17H27N8O5 423 ModelSEED 1 1 0 null 0 -93.64 2.9402 15:15.21;16:3.44 15:-3.47;18:-7.26;9:2.79;30:12.2;26:-2.06;24:8.58 null null null O=C(C[CH](CC[N+](=C(N)N)C)[NH3+])N[C@H]1C=C[C@@H](O[C@@H]1C(=O)[O-])n1ccc(nc1=O)N CXNPLSGKWMLZPZ-ZNIXKSQXSA-O HMDB30452 15353;13917;22904;3137;41133;57289 InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/p+1/t9-,10-,13+,14-/m0/s1 C02010 BLASTICIDIN-S cpd01376 MNXM5663 Cellotetraose Cellotetraose C24H42O21 666 ModelSEED 0 1 0 null 0 -693.72 6.03434 34:13.93;40:13.44;37:11.53;9:13.05;14:12.7;18:12.31 40:-3.74;14:-3.74;34:-3.73;22:-3.52;30:-3.52;9:-3.52 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[CH]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O LUEWUZLMQUOBSB-ZLBHSGTGSA-N HMDB01296 28460;25145;44299;6671;61988;62974 InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24-/m1/s1 C02013;C02052 maltttr CPD-13205;CPD0-2595;MALTOTETRAOSE cpd01377 MNXM46585 Choline ester Choline ester C6H13NO2R 132 ModelSEED 1 1 0 null 0 10000000 10000000 null null null null 23213;3666 cpd01378 MNXM2360 CoA-disulfide CoA-disulfide C42H64N14O32P6S2 1526 ModelSEED -6 1 0 null 0 -1496.81 6.89125 69:2.51;73:2.94;26:1.57;30:1.88;22:1.16;85:2.17 null null null O=C(CCNC(=O)[CH](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)NCCSSCCNC(=O)CCNC(=O)[CH](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O YAISMNQCMHVVLO-ODFVJXNFSA-F 16161;13296;20880;3772;62209 InChI=1S/C42H70N14O32P6S2/c1-41(2,15-81-93(75,76)87-91(71,72)79-13-21-29(85-89(65,66)67)27(59)39(83-21)55-19-53-25-33(43)49-17-51-35(25)55)31(61)37(63)47-7-5-23(57)45-9-11-95-96-12-10-46-24(58)6-8-48-38(64)32(62)42(3,4)16-82-94(77,78)88-92(73,74)80-14-22-30(86-90(68,69)70)28(60)40(84-22)56-20-54-26-34(44)50-18-52-36(26)56/h17-22,27-32,39-40,59-62H,5-16H2,1-4H3,(H,45,57)(H,46,58)(H,47,63)(H,48,64)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,43,49,51)(H2,44,50,52)(H2,65,66,67)(H2,68,69,70)/p-8/t21-,22-,27-,28-,29-,30-,31+,32+,39-,40-/m1/s1 C02015 CPD-317 cpd01379 MNXM47978 Cyanopyrazine Cyanopyrazine C5H3N3 105 ModelSEED 0 1 0 null 0 52.97 5.15222 3:-6.26;5:-2.78 null null null c1nccnc1C#N PMSVVUSIPKHUMT-UHFFFAOYSA-N 3982 InChI=1S/C5H3N3/c6-3-5-4-7-1-2-8-5/h1-2,4H C02018 cpd01380 MNXM16953 Cyclic ketone Cyclic ketone C6H10O 98 ModelSEED 0 1 0 null 0 -14.2 1.26905 4:-7.35 null null null null 3992 C19862 Cyclic-Ketones cpd01381 MNXM3245 Cyclopentanol Cyclopentanol C5H10O 86 ModelSEED 0 1 0 null 0 -23.94 1.01915 4:17.95 4:-1.51 null null null OC1CCCC1 XCIXKGXIYUWCLL-UHFFFAOYSA-N 16133;14057;23494;4022 InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2 C02020 CYCLOPENTANOL cpd01382 MNXM48345 Cytochrome c1 Cytochrome c1 C47H58FeN4O4S2 862 ModelSEED 2 1 0 null 0 10000000 10000000 44:19.86;47:19.06;45:19.49 4:-1.68;5:-6.22;3:2.25 null null null null 4067 C02021 cpd01383 MNXM3572 D-Erythrulose D-Erythrulose C4H8O4 120 ModelSEED 0 1 0 null 0 -144.58 0.479091 8:12.44;1:19.11;7:15.57;4:14.32 6:-8.53;8:-3.23;4:-3.69;7:-2.91 null null null OCC(=O)[C@@H](CO)O UQPHVQVXLPRNCX-GSVOUGTGSA-N 16023;12922;20928;4115 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m1/s1 C02022 D-ERYTHRULOSE cpd01384 MNXM2513 D-Mannuronate D-Mannuronate C6H9O7 193 ModelSEED -1 1 0 null 0 -261.5 1.49878 8:3.21;6:13.07;12:11.62;11:15.09;13:13.97 13:-3.73;12:-4.27;6:-3.54;3:-4.37;11:-3.52 null null null O[CH]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1O)O)O IAJILQKETJEXLJ-MBMOQRBOSA-M 16224;21064;4214;43904;30624;13004;21063;57687;79047 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3-,4+,5+/m1/s1 C02024 D-mannuronates cpd01385 MNXM37308 Deoxycytosine Deoxycytosine C4H8N3 98 ModelSEED 1 1 0 null 0 39.1 1.58862 7:-0.74;3:9.52 null null null [NH2+]=C1CC=NCN1 WKKCYLSCLQVWFD-UHFFFAOYSA-O 27443;23620;4408 InChI=1S/C4H7N3/c5-4-1-2-6-3-7-4/h1-2,6H,3H2,(H2,5,7)/p+1 C02026 cpd01386 MNXM2369 Dihydrozeatin Dihydrozeatin C10H15N5O 221 ModelSEED 0 1 0 null 0 52.1 2.77905 5:9.87;16:15.46 6:-8.76;16:-2.6;4:-3.01;7:4.07 null null null OC[C@H](CCNc1ncnc2c1[nH]cn2)C XXFACTAYGKKOQB-SSDOTTSWSA-N HMDB12215 17874;14165;23794;4596 InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)/t7-/m1/s1 C02029 CPD-332 cpd01387 MNXM53109 Farnesoyl-CoA Farnesoyl-CoA C36H55N7O17P3S 982 ModelSEED -3 1 0 null 0 -706.35 3.90998 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=C(NCCSC(=O)/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O JJFLTPJLELNRAZ-HKVUSDLYSA-J 28562;24015;4979 InChI=1S/C36H58N7O17P3S/c1-22(2)9-7-10-23(3)11-8-12-24(4)17-27(45)64-16-15-38-26(44)13-14-39-34(48)31(47)36(5,6)19-57-63(54,55)60-62(52,53)56-18-25-30(59-61(49,50)51)29(46)35(58-25)43-21-42-28-32(37)40-20-41-33(28)43/h9,11,17,20-21,25,29-31,35,46-47H,7-8,10,12-16,18-19H2,1-6H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-4/b23-11+,24-17+/t25-,29-,30-,31+,35-/m1/s1 C02030 cpd01388 MNXM54879 Gentamicin C2 Gentamicin C2 C20H46N5O7 468 ModelSEED 5 1 0 null 0 -195.89 3.52364 17:14.12;20:13.5;15:12.92 22:7.83;17:-3.29;32:10.09;21:8.75;18:9.62;29:9.21 null null null C[NH2+][C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H]([NH3+])C[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@@H](CC[C@H]1[NH3+])[C@H]([NH3+])C)[NH3+] XUFIWSHGXVLULG-JYDJLPLMSA-S 28292;24211;5311 InChI=1S/C20H41N5O7/c1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19/h8-19,25-28H,4-7,21-24H2,1-3H3/p+5/t8-,9-,10+,11-,12+,13+,14-,15-,16-,17-,18-,19-,20+/m1/s1 C02033 CPD-14211 cpd01389 MNXM2375 Gibberellin 19 Gibberellin 19 C20H24O6 360 ModelSEED -2 1 0 null 0 10000000 10000000 19:19.33;25:4.61;23:3.94 19:-0.9;21:-7.11 null null null O=C[C@]12CCC[C@@]([CH]2[C@@H]([C@@]23[C@H]1CC[C@](C3)(C(=C)C2)O)C(=O)[O-])(C)C(=O)[O-] VNCQCPQAMDQEBY-YTJHIPEWSA-L HMDB36896 28731;14305;24237;5343;58587;59508 InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14+,17+,18+,19-,20-/m0/s1 C02034 CPD1F-96 cpd01390 MNXM1925 Gibberellin 20 Gibberellin 20 C19H23O5 331 ModelSEED -1 1 0 null 0 10000000 10000000 24:19.33;19:4.29 24:-0.9;23:-7.13 null null null [O-]C(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)CCC[C@]2(C)C(=O)O3 OXFPYCSNYOFUCH-KQBHUUJHSA-M 27742;14307;24239;5345;58526;59510 InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,16-,17+,18+,19-/m1/s1 C02035 CPD1F-140 cpd01391 MNXM4002 glygly Glycylglycine C4H8N2O3 132 ModelSEED 0 1 0 null 0 -118.31 0.70732 2:15.32;8:3.02 2:-4.36;6:7.44 null null null [O-]C(=O)CNC(=O)C[NH3+] YMAWOPBAYDPSLA-UHFFFAOYSA-N HMDB11733 17201;14364;24413;5504;356445 InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9) C02037 glygly CPD0-2555;GLYCYLGLYCINE cpd01392 MNXM56884 Hydroxyindole Hydroxyindole C8H7NO 133 ModelSEED 0 1 0 null 0 14.93 1.58444 8:9.26;6:18.16 8:-5.63;4:-6.97 null null null Oc1cccc2c1cc[nH]2 NLMQHXUGJIAKTH-UHFFFAOYSA-N 24702;5804 InChI=1S/C8H7NO/c10-8-3-1-2-7-6(8)4-5-9-7/h1-5,9-10H C02040 cpd01393 MNXM1429 Icosanoyl-CoA Icosanoyl-CoA C41H71N7O17P3S 1058 ModelSEED -3 1 0 null 0 -756.67 4.08103 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O JYLSVNBJLYCSSW-IBYUJNRCSA-J HMDB04258 15527;14432;23900;4763;57380 InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/t30-,34-,35-,36+,40-/m1/s1 C02041 CPD-9965 cpd01394 MNXM3165 Indolelactate Indolelactate C11H10NO3 204 ModelSEED -1 1 0 null 0 -60.25 1.57181 13:14.13;7:16.19;14:4.14 13:-3.74;2:-6.53 null null null [O-]C(=O)[CH](Cc1c[nH]c2c1cccc2)O XGILAAMKEQUXLS-UHFFFAOYSA-M HMDB00671 17282;14453;24812;5916;24813 InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/p-1 C02043 INDOLE_LACTATE cpd01395 MNXM59384 L-Erythrulose L-Erythrulose C4H8O4 120 ModelSEED 0 1 0 null 0 -144.58 0.479091 8:12.44;1:19.11;7:15.57;4:14.32 6:-8.53;8:-3.23;4:-3.69;7:-2.91 null null null OCC(=O)[C@H](CO)O UQPHVQVXLPRNCX-VKHMYHEASA-N HMDB06293 27913;21289;6214 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m0/s1 C02045 ERYTHRULOSE cpd01396 MNXM2759 Daturine Daturine C17H23NO3 289 ModelSEED 0 1 0 null 0 10000000 10000000 15:15.27 12:-7.22;15:-2.68;5:9.35 null null null OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[NH+]2C RKUNBYITZUJHSG-FXUDXRNXSA-O HMDB14568 17486;13124;21331;44734;6247;58164 InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15+,16-/m1/s1 C02046 L-HYOSCYAMINE cpd01397 MNXM2249 Laminariaceae Laminariaceae C12H22O11 342 ModelSEED 0 1 0 null 0 -376.76 3.02215 21:14.49;9:13.95;17:12.58;7:13.13;14:11.58;22:13.54 17:-3.74;21:-3.51;7:-3.5;22:-3.49;18:-2.9;23:-2.9 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O QIGJYVCQYDKYDW-LCOYTZNXSA-N 18411;11747;6363 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11?,12+/m1/s1 C02048 lmn2 CPD-10703 cpd01398 MNXM638 Linoleoyl-CoA Linoleoyl-CoA C39H63N7O17P3S 1026 ModelSEED -3 1 0 null 0 -715.19 3.95591 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null CCCCC/C=C\C/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O YECLLIMZHNYFCK-RRNJGNTNSA-J HMDB01064;HMDB60170;HMDB62491 2046063;77359 15530;14516;25049;6480;57383 InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,26-28,32-34,38,49-50H,4-7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1 C02050 lnlccoa CPD-18 cpd01399 MNXM5663 maltttr Maltotetraose C24H42O21 666 ModelSEED 0 1 0 null 0 -693.72 6.03434 34:13.93;40:13.44;37:11.53;9:13.05;14:12.7;18:12.31 40:-3.74;14:-3.74;34:-3.73;22:-3.52;30:-3.52;9:-3.52 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[CH]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O LUEWUZLMQUOBSB-ZLBHSGTGSA-N HMDB01296 28460;25145;44299;6671;61988;62974 InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24-/m1/s1 C02013;C02052 maltttr CPD-13205;CPD0-2595;MALTOTETRAOSE cpd01400 MNXM97 cll_481 Phenylalanine C9H11NO2 165 ModelSEED 0 1 0 null 0 -51.05 0.826997 10:2.47 12:9.45 null null null [NH3+][CH](C(=O)[O-])Cc1ccccc1 COLNVLDHVKWLRT-QMMMGPOBSA-N HMDB00159;HMDB00612 29502;351993;379701 17295;13151;21370;44851;44885;45079;6282;28044;25984;8089;32486;32487;32504;32505;58095;76052 InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 C00079;C02057 phe__L PHE cpd01401 MNXM1155 Vitamin K1 Vitamin K1 C31H46O2 450 ModelSEED 0 1 0 null 0 28.3 2.28174 11:-7.22;8:-9.16 null null null C[CH](CCC[CH](CCCC(C)C)C)CCC/C(=C/C=C/1\[CH](C)C(=O)c2c(C1=O)cccc2)/C MBWXNTAXLNYFJB-NKFFZRIASA-N HMDB03555;HMDB03596;HMDB04198;HMDB15157 18067;11611;14833;26105;45148;8181;94399 InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1 C02059 phllqne 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE cpd01402 MNXM931 Phytanoyl-CoA Phytanoyl-CoA C41H71N7O17P3S 1058 ModelSEED -3 1 0 null 0 -763.91 3.90193 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null C[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C NRJQGHHZMSOUEN-ZJGVPSKGSA-J HMDB01359;HMDB06504 389615 15538;14835;26113;8190;57391 InChI=1S/C41H74N7O17P3S/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-16-29(5)21-32(50)69-20-19-43-31(49)17-18-44-39(53)36(52)41(6,7)23-62-68(59,60)65-67(57,58)61-22-30-35(64-66(54,55)56)34(51)40(63-30)48-25-47-33-37(42)45-24-46-38(33)48/h24-30,34-36,40,51-52H,8-23H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/t27?,28?,29?,30-,34-,35-,36+,40-/m1/s1 C02060 CPD-206 cpd01403 MNXM160556 Prostanoic acid Prostanoic acid C20H37O2 309 ModelSEED -1 1 0 null 0 -46.47 1.43621 20:4.6 null null null CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(=O)[O-] WGJJROVFWIXTPA-OALUTQOASA-M 8504 InChI=1S/C20H38O2/c1-2-3-4-5-6-9-13-18-15-12-16-19(18)14-10-7-8-11-17-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)/p-1/t18-,19-/m0/s1 C02064 cpd01404 MNXM2718 Pseudotropine Pseudotropine C8H15NO 141 ModelSEED 0 1 0 null 0 10000000 10000000 1:15.19 5:9.7;1:-2.72 null null null O[CH]1C[CH]2CC[CH](C1)[NH+]2C CYHOMWAPJJPNMW-RNLVFQAGSA-O 15742;14963;26363;45199;8609;15884;15269;27158;9758;57493;57554 InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1/t6-,7+,8- C00729;C02066 PSEUDOTROPINE;TROPINE cpd01405 MNXM4794 Pseudouridine Pseudouridine C9H12N2O6 244 ModelSEED 0 1 0 null 0 -197.95 1.98564 16:15.03;14:13.69;10:9.36;12:13.01;9:14.4 3:-3.4;9:-3.5;14:-3.5;16:-2.9;10:-5.71;12:-0.48 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1c[nH]c(=O)[nH]c1=O PTJWIQPHWPFNBW-GBNDHIKLSA-N HMDB00767;HMDB06075 6788290 17802;14964;26364;8610 InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1 C02067 CPD-497 cpd01406 MNXM2425 Raucaffricine Raucaffricine C27H32N2O8 512 ModelSEED 0 1 0 null 0 10000000 10000000 11:15.2;6:12.65;9:14.6;10:13.54 19:5.05;6:-3.74;9:-3.51;10:-3.49;25:1.9;11:-2.9 null null null OC[C@H]1O[C@@H](O[C@@H]2/C(=C/C)/[C@@H]3C[C@@H]4N2[C@@H]2[CH]3[C@H]([C@@]3(C2)C4=Nc2c3cccc2)OC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O OSJPGOJPRNTSHP-ICYIRATMSA-N 17400;15016;26522;8780 InChI=1S/C27H32N2O8/c1-3-12-13-8-16-23-27(14-6-4-5-7-15(14)28-23)9-17(19(13)24(27)35-11(2)31)29(16)25(12)37-26-22(34)21(33)20(32)18(10-30)36-26/h3-7,13,16-22,24-26,30,32-34H,8-10H2,1-2H3/b12-3+/t13-,16-,17-,18+,19?,20+,21-,22+,24+,25+,26-,27+/m0/s1 C02074 RAUCAFFRICINE cpd01407 MNXM44065 Volemulose Volemulose C7H14O7 210 ModelSEED 0 1 0 null 0 -255.83 1.52934 8:12.91;13:13.69;5:10.75;14:15.35;9:14.4;12:14.86 2:-4.24;9:-3.34;13:-3.49;14:-2.9;8:-3.85;12:-3.52 null null null OC[C@H]1OC(O)(CO)[C@H]([C@@H]([C@@H]1O)O)O HSNZZMHEPUFJNZ-SHUUEZRQSA-N HMDB03219 16802;15071;20903;26622;9080 InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7-/m1/s1 C02076 SEDOHEPTULOSE cpd01408 MNXM81838 Aminourea Aminourea CH5N3O 75 ModelSEED 0 1 0 null 0 -42.42 1.10467 2:12.85 5:3.09;2:-0.79 null null null NNC(=O)N DUIOPKIIICUYRZ-UHFFFAOYSA-N 28306;26644;9102 InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5) C02077 SEMICARBAZIDE cpd01409 MNXM12949 Sptmyn Spectinomycin C14H26N2O7 334 ModelSEED 2 1 0 null 0 -232.16 5.17372 16:9.59;13:14.24;19:15.43;12:13.54 17:-3.96;13:-3.22;18:8.99;8:6.92;16:-5.31;12:-3.36 null null null C[NH2+][C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@@]3(O[C@@H]2[C@H]([C@H]1O)[NH2+]C)O UNFWWIHTNXNPBV-WXKVUWSESA-O HMDB15055 77315;9215;45551 InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/p+1/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1 C02078 Sptmyn cpd01410 MNXM4828 Staurosporine Staurosporine C28H27N4O3 467 ModelSEED 1 1 0 null 0 10000000 10000000 25:14.14;15:15.48 28:-4.7;33:9.25;25:-0.13;17:-5.53 null null null C[NH2+][C@@H]1C[CH]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O HKSZLNNOFSGOKW-FYTWVXJKSA-O 15738;15106;45788;9252;57491 InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/p+1/t17-,20-,26-,28+/m1/s1 C02079 STAUROSPORINE cpd01411 MNXM4109 Stipitatonate Stipitatonate C9H3O6 207 ModelSEED -1 1 0 null 0 -147.62 2.74146 14:8.56;12:4.27 10:-9.35;8:-6.99;14:-7.19;12:-7.45 null null null O=C1OC(=O)c2c1c(=O)cc(c(c2)O)O IECSWTFJOUGQFO-UHFFFAOYSA-M 16445;15117;26778;9273;57775 InChI=1S/C9H4O6/c10-4-1-3-7(6(12)2-5(4)11)9(14)15-8(3)13/h1-2,12H,(H,10,11)/p-1 C02080 CPD-45 cpd01412 MNXM82832 Streptonigrin Streptonigrin C25H21N4O8 505 ModelSEED -1 1 0 null 0 -89.59 4.4375 8:19.22;12:8.92;21:0.94 35:-1.66;23:-6.78;19:-5.81;12:-5.67;8:-3.87;15:4.03 null null null COC1=C(N)C(=O)c2c(C1=O)ccc(n2)c1nc(C(=O)[O-])c(c(c1N)c1ccc(c(c1O)OC)OC)C PVYJZLYGTZKPJE-UHFFFAOYSA-M 9287;108632 InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34)/p-1 C02081 cpd01413 MNXM2034 Styrene oxide Styrene oxide C8H8O 120 ModelSEED 0 1 0 null 0 17.42 1.98921 4:-3.2 null null null O1C[CH]1c1ccccc1 AWMVMTVKBNGEAK-UHFFFAOYSA-N HMDB62765 17907;15124;26798;9298 InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2 C02083 2-Phenyloxirane cpd01414 MNXM1781 tttnt Tetrathionate O6S4 224 ModelSEED -2 1 0 null 0 -241.815 1.90125 6:-2.18;1:-2.98 null null null [O-]S(=O)(=O)SSS(=O)(=O)[O-] HPQYKCJIWQFJMS-UHFFFAOYSA-L 15226;16853;9504;33113 InChI=1S/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2 C02084 tet CPD-14 cpd01415 MNXM3370 thiog Thioglycolate C2H3O2S 91 ModelSEED -1 1 0 null 0 -82.224 0.651556 3:4.2;5:9.86 5:-9.92 null null null [O-]C(=O)CS CWERGRDVMFNCDR-UHFFFAOYSA-M 30065;17669;26967;9554;30066;15236;26966;47869 InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/p-1 C02086 thiog THIOGLYCOLATE cpd01416 MNXM87483 Tos-Arg-CH2Cl Tos-Arg-CH2Cl C13H22ClN4O2S 333 ModelSEED 1 1 0 null 0 10000000 10000000 5:9.97 21:11.88;18:-0.42 null null null ClC[C@@H](NS(=O)(=O)c1ccc(cc1)C)CCCNC(=[NH2+])N KSANPNINIDIXQR-NSHDSACASA-O 9639 InChI=1S/C13H21ClN4O2S/c1-10-4-6-12(7-5-10)21(19,20)18-11(9-14)3-2-8-17-13(15)16/h4-7,11,18H,2-3,8-9H2,1H3,(H4,15,16,17)/p+1/t11-/m0/s1 C02087 cpd01417 MNXM64022 TPCK TPCK C17H18ClNO3S 351 ModelSEED 0 1 0 null 0 10000000 10000000 2:9.97;7:14.5 8:-8.04 null null null ClCC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1 MQUQNUAYKLCRME-INIZCTEOSA-N 9642 InChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1 C02088 CPD-6301 cpd01418 MNXM1596 TSH TSH C27H50N9O10S2 724 ModelSEED 1 1 0 null 0 -322.818 4.45132 29:15.12;12:10.58;47:2.24;8:9.37;25:1.64 44:8.9;8:-9.63;12:-9.63;21:9.76;29:-4.14;38:10.13 null null null SC[C@@H](C(=O)NCC(=O)NCCCC[NH2+]CCCNC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)[O-])[NH3+])CS)NC(=O)CC[C@@H](C(=O)[O-])[NH3+] PHDOXVGRXXAYEB-VJANTYMQSA-O HMDB60520 17842;12620;12621;15034;15272;18190;26528;27160;42644;9764;58290 InChI=1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/p+1/t16-,17-,18-,19-/m0/s1 C02090 TRYPANOTHIONE cpd01419 MNXM97019 cbs_184 Ureidoglycine C3H7N3O3 133 ModelSEED 0 1 0 null 0 -128.73 0.982725 2:14.46;6:0.93 4:7.41;2:-4.1 null null null NC(=O)N[C@@H](C(=O)[O-])[NH3+] VTFWFHCECSOPSX-SFOWXEAESA-N 59945;59947 InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m0/s1 C02091 CPD0-2298 cpd01420 MNXM614 beta-Carotene beta-Carotene C40H56 536 ModelSEED 0 1 0 null 0 241.2 6.20108 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C OENHQHLEOONYIE-JLTXGRSLSA-N HMDB00561 5164389;975643 17579;10355;12392;22834;40987 InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ C02094 caro CPD1F-129 cpd01421 MNXM7115 bfru-D beta-D-Fucose C6H12O5 164 ModelSEED 0 1 0 null 0 -182.05 1.49863 11:11.61;4:15.08;8:13.94;6:13.05 6:-3.47;8:-3.73;4:-3.51;11:-4.26;9:-4 null null null O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O)O)O SHZGCJCMOBCMKK-FPRJBGLDSA-N HMDB03081 27442;10376;22769;42380 InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m1/s1 C02095 CPD-13293 cpd01422 MNXM5071 cll_392 beta-D-Xylose C5H10O5 150 ModelSEED 0 1 0 null 0 -180.06 1.36935 8:14.07;10:11.62;4:15.14;6:13.13 6:-3.73;4:-3.51;10:-4.26;8:-3.37;9:-3.9 null null null O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O SRBFZHDQGSBBOR-KKQCNMDGSA-N 28161;10412;22814;46538 InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1 C02096 BETA-D-XYLOSE cpd01423 MNXM51653 dTDP-galactose dTDP-galactose C16H24N2O16P2 562 ModelSEED -2 1 0 null 0 -723.12 2.95151 20:2.48;13:14.15;9:9.36;35:13.47;24:1.68;31:12.64 9:-5.74;31:-3.74;34:-3.51;35:-3.49;13:-3.14;36:-2.9 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H]([C@H]1O)O)O HMDB06876 15848;10527;14090;23555 C02097 DTDP-D-GALACTOSE cpd01424 MNXM1603 (2S)-Flavanone (2S)-Flavanone C15H12O2 224 ModelSEED 0 1 0 null 0 4.63 2.0662 7:14.39 8:-8.06;5:-6.72 null null null O=C1C[C@H](Oc2c1cccc2)c1ccccc1 ZONYXWQDUYMKFB-HNNXBMFYSA-N 15606;10868;18547;18549;188 InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2/t15-/m0/s1 C02099 CPD-2043 cpd01425 MNXM9509 (S)-Mevalonate (S)-Mevalonate C6H11O4 147 ModelSEED -1 1 0 null 0 -157.77 0.495873 7:4.38;10:16.03;6:15 6:-2.86;10:-2.4 null null null OCC[C@@](CC(=O)[O-])(O)C KJTLQQUUPVSXIM-LURJTMIESA-M 18790;28880;18791;428 InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/t6-/m0/s1 C02104 CPD-350 cpd01426 MNXM1059 (+)-Reticuline (+)-Reticuline C19H23NO4 329 ModelSEED 0 1 0 null 0 -32.49 2.43772 22:9.77;14:10.37 6:8.02;17:-6.92;23:-6.31;14:-5.08;22:-5.1 null null null COc1ccc(cc1O)C[C@@H]1[NH+](C)CCc2c1cc(O)c(c2)OC BHLYRWXGMIUIHG-HNNXBMFYSA-O HMDB03601 16718;11070;12412;18800;441;57873 InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/t15-/m0/s1 C02105 S-RETICULINE cpd01427 MNXM1302 (S)-Scoulerine (S)-Scoulerine C19H21NO4 327 ModelSEED 0 1 0 null 0 -34.38 3.36974 21:9.58;16:10.27 23:-7.33;19:-6.74;21:-5.17;16:-5.08;3:5.11 null null null COc1cc2CCN3[C@H](c2cc1O)Cc1c(C3)c(O)c(cc1)OC KNWVMRVOBAFFMH-HNNXBMFYSA-N 17129;11071;12413;18801;442 InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1 C02106 S-SCOULERINE cpd01429 MNXM32112 1,2-Campholide 1,2-Campholide C10H16O2 168 ModelSEED 0 1 0 null 0 -77.59 6.21336 12:-7.05 null null null O=C1C[CH]2CCC(O1)(C2(C)C)C AXRMSBLBSHJLGO-UHFFFAOYSA-N HMDB37821 488 InChI=1S/C10H16O2/c1-9(2)7-4-5-10(9,3)12-8(11)6-7/h7H,4-6H2,1-3H3 C02108 cpd01430 MNXM1793 11-cis-Retinal 11-cis-Retinal C20H28O 284 ModelSEED 0 1 0 null 0 78.83 2.67757 18:16.08 21:-4.06 null null null O=C/C=C(/C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)\C NCYCYZXNIZJOKI-IOUUIBBYSA-N HMDB02152 32737 16066;11311;19119;727 InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6-,12-11+,16-8+,17-13+ C02110 retinal_11_cis CPD-881 cpd01431 MNXM335 2-Glyceride 2-Glyceride C4H7O4R 120 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC(OC(=O)*)CO 1498728;163580;192457;6800352 17389;11501;19442;988 C02112 CPD-409 cpd01432 MNXM4297 2-Methylserine 2-Methylserine C4H9NO3 119 ModelSEED 0 1 0 null 0 -125.76 0.418338 8:14.89;6:2.17 5:9.18;8:-2.94 null null null [O-]C(=O)C([NH3+])(CO)C CDUUKBXTEOFITR-UHFFFAOYSA-N 134205;134206;17799;11630;1216;19714;58275 InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8) C02115 CPD-390 cpd01433 MNXM9868 n2ppn 2-Nitropropane C3H7NO2 89 ModelSEED 0 1 0 null 0 10000000 10000000 1:9.03 null null null CC(N(=O)=O)C FGLBSLMDCBOPQK-UHFFFAOYSA-N 16037;11632;1226;19727;44443 InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3 C02116 n2ppn CPD-244 cpd01434 MNXM4303 2-Oxophytanate 2-Oxophytanate C20H37O3 325 ModelSEED -1 1 0 null 0 -92.39 1.17226 8:3.73 6:-9.72 null null null C[C@@H](CCC[C@@H](C(=O)C(=O)[O-])C)CCC[C@@H](CCCC(C)C)C CQJGVSCAFSXDSB-UHFFFAOYSA-M 18168;11642;1258;58400;19758 InChI=1S/C20H38O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-18H,6-14H2,1-5H3,(H,22,23)/p-1 C02117 2-OXYPHYTANATE cpd01435 MNXM14628 3-Oxohexanoate 3-Oxohexanoate C6H9O3 129 ModelSEED -1 1 0 null 0 -110.29 0.354939 6:4.37;1:19.75 5:-7.54 null null null CCCC(=O)CC(=O)[O-] BDCLDNALSPBWPQ-UHFFFAOYSA-M HMDB10717 28422;1640;20171;37030 InChI=1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)/p-1 C02122 CPD-7706 cpd01436 MNXM4348 3-Propylmalate 3-Propylmalate C7H10O5 174 ModelSEED -2 1 0 null 0 -197.95 0.448901 10:3.68;6:14.01;8:5.52 6:-3.87 null null null [O-]C(=O)[CH]([C@@H](C(=O)[O-])O)CCC LOLHYFQEDPGSHZ-UHFFFAOYSA-L 15594;11887;20196;30850;1663;20197 InChI=1S/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2 C02123 CPD-52 cpd01437 MNXM4999 p-Chlorophenol p-Chlorophenol C6H5ClO 128 ModelSEED 0 1 0 null 0 -15.26 0.953132 4:9.26 4:-5.96 null null null Oc1ccc(cc1)Cl WXNZTHHGJRFXKQ-UHFFFAOYSA-N 28078;1807;20340 InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H C02124 CPD-10870 cpd01438 MNXM2087 p-Nitroaniline p-Nitroaniline C6H6N2O2 138 ModelSEED 0 1 0 null 0 10000000 10000000 10:0.91 null null null Nc1ccc(cc1)N(=O)=O TYMLOMAKGOJONV-UHFFFAOYSA-N 17064;12032;1910;20455;44545 InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2 C02126 4-NITROANILINE cpd01440 MNXM4400 5-Oxohexanoate 5-Oxohexanoate C6H9O3 129 ModelSEED -1 1 0 null 0 -110.29 0.354939 8:4.48;3:19.58 4:-7.27 null null null [O-]C(=O)CCCC(=O)C MGTZCLMLSSAXLD-UHFFFAOYSA-M HMDB61881 12154;15888;20621;2114 InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)/p-1 C02129 5-OXOHEXANOATE cpd01441 MNXM3135 acmalt Acetyl-maltose C14H24O12 384 ModelSEED 0 1 0 null 0 -414.21 3.01417 9:14.07;18:12.39;11:14.91;22:14.53;25:13.5;14:12.92 18:-3.74;22:-3.51;25:-3.49;11:-2.9;26:-2.9;9:-3.52 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)O)O IJVLHLCOMOKFHH-DURRTVQMSA-N InChI=1S/C14H24O12/c1-4(16)23-3-6-7(17)8(18)11(21)14(25-6)26-12-5(2-15)24-13(22)10(20)9(12)19/h5-15,17-22H,2-3H2,1H3/t5-,6-,7-,8+,9-,10-,11-,12-,13?,14-/m1/s1 C02130 acmalt CPD-18529 cpd01442 MNXM40080 Acetylagmatine Acetylagmatine C7H17N4O 173 ModelSEED 1 1 0 null 0 -23.73 1.83938 2:16.19 12:12.33;2:-0.33;9:-1 null null null CC(=O)NCCCCNC(=[NH2+])N JMACEDIUUMWDIC-UHFFFAOYSA-O 2412 InChI=1S/C7H16N4O/c1-6(12)10-4-2-3-5-11-7(8)9/h2-5H2,1H3,(H,10,12)(H4,8,9,11)/p+1 C02131 cpd01443 MNXM3894 Acetylpyruvate Acetylpyruvate C5H5O4 129 ModelSEED -1 1 0 null 0 -139.47 0.441588 2:8.82;6:2.86 4:-9.97;9:-7.43 null null null CC(=O)CC(=O)C(=O)[O-] UNRQTHVKJQUDDF-UHFFFAOYSA-M 15360;13718;22202;2424 InChI=1S/C5H6O4/c1-3(6)2-4(7)5(8)9/h2H2,1H3,(H,8,9)/p-1 C02132 CPD-612 cpd01444 MNXM3902 Allocryptopine Allocryptopine C21H23NO5 369 ModelSEED 0 1 0 null 0 10000000 10000000 5:15.81 25:-8.36;17:-7.83;12:-6.71;9:5.01;8:-7.3;26:-9.65 null null null COc1c(OC)ccc2c1CN(C)CCc1c(C(=O)C2)cc2c(c1)OCO2 HYBRYAPKQCZIAE-UHFFFAOYSA-N 17390;13762;22358;2597 InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3 C02134 ALLOCRYPTOPINE cpd01445 MNXM3036 Angiotonin Angiotonin C50H71N13O12 1045 ModelSEED 0 1 0 null 0 -261.41 5.47043 59:3.57;75:9.51;12:2.86;33:12.96 57:7.57;75:-5.96;67:11.86;31:6.67;64:-1.01 null null null CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)[O-])Cc1ccccc1)Cc1nc[nH]c1)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])[NH3+])CCCNC(=[NH2+])N)Cc1ccc(cc1)O)C CZGUSIXMZVURDU-JZXHSEFVSA-N HMDB01035 131170;2719;48432;58506 InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1 C02135 CPD-12082 cpd01446 MNXM16156 Aromatic amine Aromatic amine C6H7N 93 ModelSEED 0 1 0 null 0 33.64 0.843582 4:4.64 null null null null 33860;13827;22622;22646;2834;2863 cpd01447 MNXM764 benz Benzoylformate C8H5O3 149 ModelSEED -1 1 0 null 0 -78.99 0.858999 9:2.69 6:-9.54 null null null O=C(c1ccccc1)C(=O)[O-] FAQJJMHZNSSFSM-UHFFFAOYSA-M HMDB01587 18280;10323;25993;39582;36656;13885;14783;25991 InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)/p-1 C02137 PHENYLGLYOXYLATE cpd01448 MNXM44519 Boc-Asn-OPhNO2 Boc-Asn-OPhNO2 C15H19N3O7 353 ModelSEED 0 1 0 null 0 10000000 10000000 20:15.34;11:13.43 9:-7.41;11:-5.36;20:-0.85 null null null NC(=O)C[C@@H](C(=O)Oc1ccc(cc1)N(=O)=O)NC(=O)OC(C)(C)C IAPXDJMULQXGDD-NSHDSACASA-N 3147 InChI=1S/C15H19N3O7/c1-15(2,3)25-14(21)17-11(8-12(16)19)13(20)24-10-6-4-9(5-7-10)18(22)23/h4-7,11H,8H2,1-3H3,(H2,16,19)(H,17,21)/t11-/m0/s1 C02138 cpd01449 MNXM39843 Chlorophyllide Chlorophyllide C35H32MgN4O5 613 ModelSEED -2 1 0 null 0 10000000 10000000 35:3.76;40:3.09 19:5.31;41:-8.37;43:-7.24;9:6.54 null null null COC(=O)C1=C(O)c2c3C1=C1N=C([C@H]([C@@H]1CCC(=O)[O-])C)C=c1n4[Mg]n3c(c2C)C=C2N=C(C=c4c(c1C)C=C)C(=C2CC)C 38206;13975;23160;3634 C02139 Chlorophyllides cpd01450 MNXM859 Corticosterone Corticosterone C21H30O4 346 ModelSEED 0 1 0 null 0 -91.61 6.82165 25:14.06 25:-3.21;22:-4.85;24:-7.96;11:-0.26 null null null OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C OMFXVFTZEKFJBZ-HJTSIMOOSA-N HMDB01547 194005 16827;14022;19131;3891;41361;57911 InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 C02140 CORTICOSTERONE cpd01451 MNXM3001 Cycloeucalenol Cycloeucalenol C30H50O 426 ModelSEED 0 1 0 null 0 10000000 10000000 22:18.89 22:-1.1 null null null C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H]([C@H]2C)O)C)C HUNLTIZKNQDZEI-PGFZVWMDSA-N 16653;14046;23458;4000 InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-26,31H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,25+,26+,27-,28+,29-,30+/m1/s1 C02141 cyeuol CYCLOEUCALENOL cpd01452 MNXM163790 D-Ribosyl-base D-Ribosyl-base C5H9O4R 134 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)* C02142 D-Ribosyl-Base cpd01453 MNXM93321 D-threo-Aldose D-threo-Aldose C6H12O5 164 ModelSEED 0 1 0 null 0 -182.05 0.520696 11:11.61;4:15.08;8:13.94;6:13.05 6:-3.47;8:-3.73;4:-3.51;11:-4.26;9:-4 null null null O[CH]1[CH](*)O[CH]([C@H]([C@@H]1O)O)O C02143 CPD-8548 cpd01454 MNXM722835 Dihydrolipoate Dihydrolipoate C8H15O2S2 207 ModelSEED -1 1 0 null 0 -69.788 1.38969 5:9.82;9:10.45;11:4.91 5:-9.68;9:-9.56 null null null SCC[CH](CCCCC(=O)[O-])S IZFHEQBZOYJLPK-SSDOTTSWSA-M HMDB12210 18047;23752;4569;30316;14154;23751;45230;30317;45226;83093 InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/p-1/t7-/m1/s1 C02147 C02147 CPD-296 cpd01455 MNXM724689 Formylpyruvate Formylpyruvate C4H3O4 115 ModelSEED -1 1 0 null 0 -137.82 0.335879 2:7.89;6:2.63 4:-9.97;8:-7.13 null null null O=C/C=C(/C(=O)[O-])\O YEZSWHPLZBZVLH-UHFFFAOYSA-M 5159 InChI=1S/C4H4O4/c5-2-1-3(6)4(7)8/h2H,1H2,(H,7,8)/p-1 C02150 cpd01456 MNXM3026 Geissoschizine Geissoschizine C21H24N2O3 352 ModelSEED 0 1 0 null 0 40.43 3.62265 4:16.38;16:14.55 25:-7.71;3:-9.37;24:-6.89;5:5.92 null null null COC(=O)[CH]([C@H]1C[C@@H]2N(C/C/1=C/C)CCc1c2[nH]c2c1cccc2)C=O AUOFTPXWUVYOOQ-VJBMQPMPSA-N 17037;14292;24201;5282 InChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,12,16-17,19,22H,8-11H2,1-2H3/b13-3-/t16-,17?,19-/m0/s1 C02151 GEISSOSCHIZINE cpd01457 MNXM3611 Glucotropeolin Glucotropeolin C14H18NO9S2 408 ModelSEED -1 1 0 null 0 -258.99 3.74734 8:12.82;17:15.22;13:14.62;25:-3.46;16:13.64 3:-4.42;8:-3.61;13:-3.5;16:-3.49;17:-2.9;10:0.58 null null null OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)[O-])/Cc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O QQGLQYQXUKHWPX-RFEZBLSLSA-M HMDB38419 17127;14317;22749;24295;5425;58021 InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/p-1/b15-10-/t9-,11-,12+,13-,14+/m1/s1 C02153 GLUCOTROPEOLIN cpd01458 MNXM8672 Glycerose Glycerose C3H6O3 90 ModelSEED 0 1 0 null 0 -106.7 0.348594 1:13.21;5:15.07;4:19.05 6:-7.62;4:-3.53;5:-2.91 null null null O[CH](C=O)CO MNQZXJOMYWMBOU-UHFFFAOYSA-N HMDB01051 5445;24343;387614 InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2 C02154 CPD0-1551 cpd01459 MNXM126241 Glycyl-leucine Glycyl-leucine C8H16N2O3 188 ModelSEED 0 1 0 null 0 -115.45 0.800913 2:15.62;7:3.39 2:-4.64;13:7.44 null null null [NH3+]CC(=O)N[C@H](C(=O)[O-])CC(C)C DKEXFJVMVGETOO-LURJTMIESA-N HMDB00759 73514 InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1 C02155 gly_leu__L;glyleu CPD-12312 cpd01460 MNXM56828 Hydroxysteroid Hydroxysteroid C19H32O2 292 ModelSEED 0 1 0 null 0 -49.38 7.18835 21:18.3;19:18.56 21:-1.6;19:-0.99 null null null O[CH]1CCC2([CH](C1)CC[CH]1[CH]2CCC2([CH]1C[CH](C2)O)C)C 35350;24748;5814 C02159 cpd01461 MNXM18763 Isomaltotriose Isomaltotriose C18H32O16 504 ModelSEED 0 1 0 null 0 -535.24 4.52507 8:13.24;20:12.39;34:14.13;32:13.65;14:12.83;33:11.55 20:-3.74;34:-3.73;25:-3.51;32:-3.51;12:-3.51;8:-3.49 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[CH](O)[C@@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O FZWBNHMXJMCXLU-BLAUPYHCSA-N 27649;24902;6027 InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18-/m0/s1 C02160 CPD-13351 cpd01462 MNXM2601 Isophenoxazine Isophenoxazine C12H8N2O2 212 ModelSEED 0 1 0 null 0 21.11 3.01144 6:18.99 3:0;12:-1.07 null null null O=c1cc2oc3ccccc3nc2cc1N RDJXPXHQENRCNG-UHFFFAOYSA-N HMDB30483 17293;14474;24910;6038 InChI=1S/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2 C02161 ISOPHENOXAZINE cpd01463 MNXM5796 Isopimpinellin Isopimpinellin C13H10O5 246 ModelSEED 0 1 0 null 0 -94.8 3.1867 15:-7.41;11:-6.8;13:-3.08;8:-7.96 null null null COc1c2ccc(=O)oc2c(c2c1cco2)OC DFMAXQKDIGCMTL-UHFFFAOYSA-N HMDB34312 28853;23815;6040 InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3 C02162 CPD-15049 cpd01464 MNXM637 Leukotriene B4 Leukotriene B4 C20H31O4 335 ModelSEED -1 1 0 null 0 -53.87 2.26386 14:4.65;17:17.72;6:17.87 17:-1.88;6:-1.27 null null null CCCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)[O-])O)O VNYSSYRCGWBHLG-AMOLWHMGSA-M HMDB01085;HMDB05072 215557;266056 15647;10933;25024;6421;57461 InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 C02165 6Z8E10E14Z-5S12R-512-DIHYDROXYI cpd01465 MNXM589 Leukotriene C4 Leukotriene C4 C30H45N3O9S 623 ModelSEED -2 1 0 null 0 -223.81 2.88696 29:1.79;7:15.85;33:4.47;21:3.09;3:15.11;18:14.45 7:-4.44;3:-4.34;26:9.31;18:-2.96 null null null CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)[O-])O)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] GWNVDXQDILPJIG-NXOLIXFESA-L HMDB01198;HMDB06015 266013;266066 16978;14504;25025;6422;57973 InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/p-2/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1 C02166 leuktrC4 LEUKOTRIENE-C4 cpd01466 MNXM2190 Maleylpyruvate Maleylpyruvate C7H4O6 184 ModelSEED -2 1 0 null 0 -196.42 0.827489 12:2.34;1:9.45;9:3.07 5:-7.19 null null null O=C(CC(=O)C(=O)[O-])/C=C\C(=O)[O-] AZCFLHZUFANAOR-UPHRSURJSA-L 16727;11845;14562;25126;30859;25127;6655 InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/p-2/b2-1- C02167 CPD-1070 cpd01467 MNXM61294 Mefenamic acid Mefenamic acid C15H14NO2 240 ModelSEED -1 1 0 null 0 -12.19 1.95446 10:16.77;9:3.89 10:-1.68 null null null [O-]C(=O)c1ccccc1Nc1cccc(c1C)C HYYBABOKPJLUIN-UHFFFAOYSA-M HMDB14922 6717 InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)/p-1 C02168 cpd01468 MNXM1572 mmal Methylmalonate C4H4O4 116 ModelSEED -2 1 0 null 0 -164.77 0.290816 5:2.48;7:6.26 null null null CC(C(=O)[O-])C(=O)[O-] ZIYVHBGGAOATLY-UHFFFAOYSA-L HMDB00202 17453;14603;25317;30860;25319;42270;6881;30861 InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/p-2 C02170 HC00900;mm;mmal CPD-546 cpd01469 MNXM95327 Mononucleotide Mononucleotide C5H9O7PR 213 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-] 29075;14616;25404;6983 C02171 cpd01470 MNXM4713 N-Acetylisatin N-Acetylisatin C10H7NO3 189 ModelSEED 0 1 0 null 0 -50.28 1.66572 3:-5.52 null null null O=C1c2ccccc2N(C1=O)C(=O)C LPGDEHBASRKTDG-UHFFFAOYSA-N 16050;12469;21613;7206 InChI=1S/C10H7NO3/c1-6(12)11-8-5-3-2-4-7(8)9(13)10(11)14/h2-5H,1H3 C02172 N-ACETYLISATIN cpd01471 MNXM2415 PHENYLSULFATE Arylsulfate C6H5O4S 173 ModelSEED -1 1 0 null 0 -124.4 1.04368 8:-2.23 null null null [O-]S(=O)(=O)Oc1ccccc1 CTYRPMDGLDAWRQ-UHFFFAOYSA-M HMDB60015 158850 27905;25967;8072;85289 InChI=1S/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9)/p-1 C00850;C02180 CPD-16821 cpd01472 MNXM20415 Phenoxyacetate Phenoxyacetate C8H7O3 151 ModelSEED -1 1 0 null 0 -73.08 0.888011 10:3.7 2:-6.57 null null null [O-]C(=O)COc1ccccc1 LCPDWSOZIOUXRV-UHFFFAOYSA-M HMDB31609 38846;8075 InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1 C02181 CPD-10902 cpd01473 MNXM1769 Phloroglucinol Phloroglucinol C6H6O3 126 ModelSEED 0 1 0 null 0 -88.86 1.09822 8:10.36;9:11.68;4:8.43 8:-6.07;4:-6.07;9:-6.07 null null null Oc1cc(O)cc(c1)O QCDYQQDYXPDABM-UHFFFAOYSA-N HMDB13675 16204;11159;14788;22710;8114 InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H C02183 CPD-16 cpd01474 MNXM77047 Plastoquinal-9 Plastoquinal-9 C63H98O2 886 ModelSEED 0 1 0 null 0 270.12 5.76555 11:13.55;7:12.96 11:-3.17;6:-6.75 null null null null cpd01475 MNXM77048 Plastoquinol-1 Plastoquinol-1 C13H18O2 206 ModelSEED 0 1 0 null 0 -27.8 2.01495 11:11.85;6:10.02 6:-5.92;11:-5.88 null null null CC(=CCc1cc(O)c(c(c1O)C)C)C WKFUDLTXRQQGHB-UHFFFAOYSA-N 16323;14844;26161;8261 InChI=1S/C13H18O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7,14-15H,6H2,1-4H3 C02185 cpd01476 MNXM346 ppp9 Protoporphyrin C34H32N4O4 560 ModelSEED -2 1 0 null 0 10000000 10000000 38:3.68;3:15.54;34:4.13;11:16.24 19:4.5;9:4.96 null null null C=Cc1c2[nH]c(c1C)/C=C/1\N=C(C(=C1C)CCC(=O)[O-])/C=C/1\N=C(/C=c/3\[nH]/c(=C\2)/c(C)c3C=C)C(=C1CCC(=O)[O-])C KSFOVUSSGSKXFI-UJJXFSCMSA-L HMDB00241 189463;189487 15430;14959;14960;14961;26358;8592;36159;57306 InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- C02191 ppp9 PROTOPORPHYRIN_IX cpd01477 MNXM3347 Pyruvate oxime Pyruvate oxime C3H4NO3 102 ModelSEED -1 1 0 null 0 -99.47 3.2434 5:3.44;7:12.5 3:1.63;7:-3.95 null null null [O-]C(=O)/C(=N\O)/C MVGBKLTYYAYYGY-RQOWECAXSA-M HMDB02455 15730;14988;26464;8686;57487 InChI=1S/C3H5NO3/c1-2(4-7)3(5)6/h7H,1H3,(H,5,6)/p-1/b4-2- C02193 CPD-3344 cpd01478 MNXM82764 Steryl sulfate Steryl sulfate C17H27O4S 327 ModelSEED -1 1 0 null 0 -103.76 5.33676 20:-1.39 null null null [O-]S(=O)(=O)O[CH]1CC[CH]2[CH](C1)CC[CH]1[CH]2CC[CH]2[CH]1CCC2 ULRQJNITUNNDBO-UHFFFAOYSA-M 9270 InChI=1S/C17H28O4S/c18-22(19,20)21-13-6-9-15-12(10-13)5-8-16-14-3-1-2-11(14)4-7-17(15)16/h11-17H,1-10H2,(H,18,19,20)/p-1 C02195 cpd01479 MNXM83712 Testolactone Testolactone C19H24O3 300 ModelSEED 0 1 0 null 0 -50.32 6.85059 22:-5;21:-7.05 null null null O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)O2)C)C BPEWUONYVDABNZ-DZBHQSCQSA-N HMDB15031 9460 InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1 C02197 cpd01480 MNXM1445 Thromboxane A2 Thromboxane A2 C20H31O5 351 ModelSEED -1 1 0 null 0 10000000 10000000 16:14.87;23:4.27 16:-2.85;4:-3.61;8:-5.57 null null null CCCCC[C@@H](/C=C/[C@H]1O[C@@H]2C[C@H]([C@@H]1C/C=C\CCCC(=O)[O-])O2)O DSNBHJFQCNUKMA-SCKDECHMSA-M HMDB01452 32879 15627;10915;18589;26993;9575;57445 InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,20+/m0/s1 C02198 txa2 ALPHA11-ALPHA-EPOXY-15-HYDROXYTHROMBA cpd01481 MNXM655 UDP-L-rhamnose UDP-L-rhamnose C15H22N2O16P2 548 ModelSEED -2 1 0 null 0 -726.32 3.08981 20:2.48;10:9.4;24:1.68;30:12.5;35:13.63;9:13.06 35:-3.47;30:-3.74;9:-3.6;33:-3.51;14:-3.51;10:-5.7 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[O-])[O-])O[CH]([C@@H]1O)n1ccc(=O)[nH]c1=O DRDCJEIZVLVWNC-SLBWPEPYSA-L HMDB12305 17454;13493;22108;9816;58153;83836;84725 InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-2/t5-,6+,8-,9+,10+,11+,12+,13+,14+/m0/s1 C02199 UDP-L-RHAMNOSE cpd01482 MNXM7861 ugam UDP-glucosamine C15H24N3O16P2 564 ModelSEED -1 1 0 null 0 -727.3 3.09784 10:9.42;20:2.47;24:1.67;14:14.2;9:13.4;35:12.81 31:7.91;9:-3.6;14:-3.51;10:-5.7;35:-3.49;34:-3.38 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O)[NH3+] CYKLRRKFBPBYEI-NQQHDEILSA-M 13497;78718 InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-1/t5-,6-,8-,9-,10-,11-,12-,13-,14-/m1/s1 C02200 ugam UDP-D-GLUCOSAMINE cpd01483 MNXM2607 Veratraldehyde Veratraldehyde C9H10O3 166 ModelSEED 0 1 0 null 0 -50.01 1.36421 4:-6.27;6:-7.12;12:-7.83 null null null COc1cc(C=O)ccc1OC WJUFSDZVCOTFON-UHFFFAOYSA-N HMDB32138 17098;15306;27280;9950 InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3 C02201 VERATRALDEHYDE cpd01484 MNXM89306 Z-Phe-Phe-CHN2 Z-Phe-Phe-CHN2 C25H28N4O 400 ModelSEED 2 1 0 null 0 10000000 10000000 6:13.45 4:8.47;6:-5.84 null null null [NH-]#[N+]C[C@H](NC(=O)[C@H](Cc1ccccc1)NCc1ccccc1)Cc1ccccc1 CZJUSSHSHCOVLO-RPWUZVMVSA-N 10098 InChI=1S/C25H27N4O/c26-28-19-23(16-20-10-4-1-5-11-20)29-25(30)24(17-21-12-6-2-7-13-21)27-18-22-14-8-3-9-15-22/h1-15,23-24,27H,16-19H2,(H,29,30)/t23-,24+/m1/s1 C02202 cpd01485 MNXM96024 Z-Tyr-Leu-NHOH Z-Tyr-Leu-NHOH C21H30N3O3 372 ModelSEED 1 1 0 null 0 -20.73 2.22047 24:9.54;6:14.98;21:15.63 16:3.68;21:-2.56;24:-5.96;4:8.42;6:-4.57 null null null ONC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)OCc1ccccc1)CC(C)C YBHTVSIBHATTHP-UXHICEINSA-M InChI=1S/C23H29N3O6/c1-15(2)12-19(22(29)26-31)24-21(28)20(13-16-8-10-18(27)11-9-16)25-23(30)32-14-17-6-4-3-5-7-17/h3-11,15,19-20,27,31H,12-14H2,1-2H3,(H,24,28)(H,25,30)(H,26,29)/p-1/t19-,20+/m1/s1 C02203 cpd01486 MNXM166959 alpha-D-Lyxose alpha-D-Lyxose C5H10O5 150 ModelSEED 0 1 0 null 0 -180.06 1.36935 8:14.07;10:11.62;4:15.14;6:13.13 6:-3.73;4:-3.51;10:-4.26;8:-3.37;9:-3.9 null null null O[C@@H]1CO[C@@H]([C@H]([C@H]1O)O)O SRBFZHDQGSBBOR-STGXQOJASA-N 28543;10257;22400 InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5+/m1/s1 C02204 CPD-227 cpd01487 MNXM146363 alpha-D-Xylose alpha-D-Xylose C5H10O5 150 ModelSEED 0 1 0 null 0 -180.06 1.36935 8:14.07;10:11.62;4:15.14;6:13.13 6:-3.73;4:-3.51;10:-4.26;8:-3.37;9:-3.9 null null null O[C@@H]1CO[C@@H]([C@@H]([C@H]1O)O)O SRBFZHDQGSBBOR-LECHCGJUSA-N 28518;10272;22415;46595 InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1 C01394;C02205 XYLOSE cpd01488 MNXM2211 alpha-Santonin alpha-Santonin C15H18O3 246 ModelSEED 0 1 0 null 0 -57.32 3.76951 16:-7.4;18:-6.07 null null null C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C2=C(C)C(=O)C=C1)C XJHDMGJURBVLLE-BOCCBSBMSA-N 16363;10331;12342;22468;26603 InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1 C02206 ALPHA-SANTONIN cpd01489 MNXM3765 beta-Alanopine beta-Alanopine C6H10NO4 160 ModelSEED -1 1 0 null 0 -155.58 3.25139 7:1.6;10:3.82 1:10.42 null null null [O-]C(=O)CC[NH2+][C@@H](C(=O)[O-])C OAWHMSFCLIYBHE-SCSAIBSYSA-M 15337;10345;12390;22824;50531;58825 InChI=1S/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m1/s1 C02207 CPD-311 cpd01490 MNXM7967 beta-D-Mannose beta-D-Mannose C6H12O6 180 ModelSEED 0 1 0 null 0 -218.28 1.54422 8:15.28;12:13.87;10:14.69;6:13.03;11:11.61 12:-3.73;10:-3.51;11:-4.26;3:-4.09;6:-3.49;8:-2.9 null null null OC[C@H]1O[C@@H](O)[C@H]([C@H]([C@@H]1O)O)O WQZGKKKJIJFFOK-RWOPYEJCSA-N 28563;10406;22807;41167 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1 C02209 CPD-12601 cpd01491 MNXM2569 (+)-cis-Sabinol (+)-cis-Sabinol C10H16O 152 ModelSEED 0 1 0 null 0 19.56 4.15642 11:17.87 11:-1.54 null null null CC([C@]12C[C@@H]2C(=C)[C@@H](C1)O)C MDFQXBNVOAKNAY-BBBLOLIVSA-N 15387;10752;18445;55 InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8-,9-,10+/m1/s1 C02213 -CIS-SABINOL cpd01492 MNXM4191 Glutaconic acid Glutaconic acid C5H4O4 128 ModelSEED -2 1 0 null 0 -140.53 0.590634 7:3.69;1:4.52 null null null [O-]C(=O)C/C=C/C(=O)[O-] XVOUMQNXTGKGMA-OWOJBTEDSA-L HMDB00620;HMDB01657;HMDB61185 15670;18631;280;24309;36134;36460;10957;18630;36461;36462 InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/p-2/b2-1+ C02214 GLUTACONATE cpd01493 MNXM4236 1-Methyladenine 1-Methyladenine C6H7N5 149 ModelSEED 0 1 0 null 0 86.45 3.60864 6:9.45 5:6.81;8:1.03;4:2.45 null null null Cn1cnc2c(c1N)ncn2 HPZMWTNATZPBIH-UHFFFAOYSA-N HMDB11599 18083;11265;21802;642 InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,7H2,1H3 C02216 N1-METHYLADENINE cpd01494 MNXM4247 10-Oxodecanoate 10-Oxodecanoate C10H17O3 185 ModelSEED -1 1 0 null 0 -100.54 0.729783 8:15.56;11:5.02 13:-6.94 null null null O=CCCCCCCCCC(=O)[O-] FYURGFQVSMALOD-UHFFFAOYSA-M 17130;11307;19116;707;58022 InChI=1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h9H,1-8H2,(H,12,13)/p-1 C02217 10-OXODECANOATE cpd01495 MNXM3414 Dehydroalanine Dehydroalanine C3H5NO2 87 ModelSEED 0 1 0 null 0 -68.33 0.600764 5:2.58 4:8.64 null null null [O-]C(=O)C(=C)[NH2+] UQBOJOOOTLPNST-UHFFFAOYSA-N HMDB03609;HMDB06356 17123;1013;11518;23590;41996;58020;76565;76608 InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6) C02218 2amac 2-AMINOACRYLATE cpd01496 MNXM1131 amuco o-Aminomuconate C6H5NO4 155 ModelSEED -2 1 0 null 0 -117.98 1.11674 9:2.58;8:3.89 11:8.37 null null null [O-]C(=O)/C=C\C=C(/C(=O)[O-])\[NH2+] ZRHONLCTYUYMIQ-TZFCGSKZSA-M HMDB01241;HMDB02018 32913 16886;1021;11524;19473;57937;77859 InChI=1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)/p-1/b3-1+,4-2- C02220 amuco 2-AMINO-MUCONATE cpd01497 MNXM34972 2-Cyanopyridine 2-Cyanopyridine C6H4N2 104 ModelSEED 0 1 0 null 0 57.26 5.11515 3:0.98 null null null N#Cc1ccccn1 FFNVQNRYTPFDDP-UHFFFAOYSA-N 27837;1048;19518 InChI=1S/C6H4N2/c7-5-6-3-1-2-4-8-6/h1-4H C02221 cpd01498 MNXM472 Maleylacetate Maleylacetate C6H4O5 156 ModelSEED -2 1 0 null 0 -170.48 0.744345 8:3.85;3:19.88;10:2.71 4:-7.23 null null null [O-]C(=O)/C=C\C(=O)CC(=O)[O-] SOXXPQLIZIPMIZ-UPHRSURJSA-L HMDB60348 1184;16468;11607;14561;19671 InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1- C02222 CPD-294 cpd01499 MNXM2604 2mbald 2-Methylbutanal C5H10O 86 ModelSEED 0 1 0 null 0 -31 0.324866 1:16.26 6:-7.01 null null null C[CH](C=O)CC BYGQBDHUGHBGMD-UHFFFAOYSA-N HMDB31526 16182;11615;1200;19692 InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3 C02223 2mbald METHYLBUT-CPD cpd01500 MNXM4294 2-Methylcholine 2-Methylcholine C6H16NO 118 ModelSEED 1 1 0 null 0 12 1.99047 8:14.08 8:-3.2 null null null C[CH](C[N+](C)(C)C)O JPKKMFOXWKNEEN-UHFFFAOYSA-N 17059;11617;1202;19694 InChI=1S/C6H16NO/c1-6(8)5-7(2,3)4/h6,8H,5H2,1-4H3/q+1 C02224 CPD-639 cpd01501 MNXM90279 2mcit 2-Methylcitrate C7H7O7 203 ModelSEED -3 1 0 null 0 -280.63 0.508496 6:5.5;13:3.18;9:13.71;11:4.79 9:-4.08 null null null [O-]C(=O)CC([C@@H](C(=O)[O-])C)(C(=O)[O-])O YNOXCRMFGMSKIJ-NFNCENRGSA-K HMDB00379;HMDB03610 10860;15598;11592;11618;19630;19695;30835;1203;19696;30836;50948;58853 InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7+/m1/s1 C02225 2mcit CPD-622 cpd01502 MNXM2356 Citraconate Citraconate C5H4O4 128 ModelSEED -2 1 0 null 0 -144.45 0.71089 8:5.79;6:2.5 null null null [O-]C(=O)/C=C(\C(=O)[O-])/C HNEGQIOMVPPMNR-IHWYPQMZSA-L HMDB00634 17626;11623;1207;19703;19704;30719 InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2- C02226 citac 2-METHYLMALEATE cpd01503 MNXM9865 2-Naphthylamine 2-Naphthylamine C10H9N 143 ModelSEED 0 1 0 null 0 43.451 2.15241 11:4.25 null null null Nc1ccc2c(c1)cccc2 JBIJLHTVPXGSAM-UHFFFAOYSA-N HMDB41802 27878;1223;19723 InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2 C02227 CPD-19192 cpd01504 MNXM493 aproa 3-Aminopropanal C3H8NO 74 ModelSEED 1 1 0 null 0 -33.41 0.310076 1:14.19 5:-7.47;4:9.48 null null null C(C=O)C[NH3+] PCXDJQZLDDHMGX-UHFFFAOYSA-O HMDB01106;HMDB62210 141328 18090;11758;1455;19966;58374 InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2/p+1 C05665 aproa CPD-6082 cpd01505 MNXM725877 3-Methylguanine 3-Methylguanine C6H7N5O 165 ModelSEED 0 1 0 null 0 54.97 2.39668 4:12.11 6:6.34;12:-8.79;10:0.35 null null null Cn1c(N)nc(=O)c2c1[nH]cn2 XHBSBNYEHDQRCP-UHFFFAOYSA-O InChI=1S/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12)/p+1 cpd01506 MNXM3849 3-Nitroacrylate 3-Nitroacrylate C3H2NO4 116 ModelSEED -1 1 0 null 0 10000000 10000000 3:2.5 null null null [O-]C(=O)/C=C/N(=O)=O MBNRADMGBBUWJK-OWOJBTEDSA-M 17610;11863;1610;20144;58205 InChI=1S/C3H3NO4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)/p-1/b2-1+ C02231 3-NITROACRYLATE cpd01507 MNXM1264 oxadpcoa 3-Oxoadipyl-CoA C27H37N7O20P3S 905 ModelSEED -5 1 0 null 0 -888.82 3.60813 30:2.6;57:4.25;26:2.01;21:1.46;22:6.72 9:-3.48;17:3.67;8:-9.18 null null null O=C(NCCSC(=O)CC(=O)CCC(=O)[O-])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O VKKKAAPGXHWXOO-BIEWRJSYSA-I HMDB60378 15490;11872;1632;20164;57348 InChI=1S/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5/t15-,20-,21-,22+,26-/m1/s1 C02232 oxadpcoa 3-KETO-ADIPYL-COA cpd01508 MNXM36765 3-Oxopentanoate 3-Oxopentanoate C5H7O3 115 ModelSEED -1 1 0 null 0 -111.91 0.295698 3:19.53;7:4.22 4:-7.53 null null null [O-]C(=O)CC(=O)CC FHSUFDYFOHSYHI-UHFFFAOYSA-M 20177;27401;1648 InChI=1S/C5H8O3/c1-2-4(6)3-5(7)8/h2-3H2,1H3,(H,7,8)/p-1 C02233 CPD-7705 cpd01509 MNXM37405 4-Cyanopyridine 4-Cyanopyridine C6H4N2 104 ModelSEED 0 1 0 null 0 57.26 5.11515 8:0.87 null null null N#Cc1ccncc1 GPHQHTOMRSGBNZ-UHFFFAOYSA-N 28020;1817;20353 InChI=1S/C6H4N2/c7-5-6-1-3-8-4-2-6/h1-4H C02234 cpd01510 MNXM1982 4-Nitrocatechol 4-Nitrocatechol C6H4NO4 154 ModelSEED -1 1 0 null 0 10000000 10000000 11:6.39;10:11.16 11:-7.4;10:-6.38 null null null O=N(=O)c1ccc(c(c1)O)O XJNPNXSISMKQEX-UHFFFAOYSA-M HMDB02916;HMDB62694 16318;12033;1912;20456;40103;57730 InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H/p-1 C02235 CPD-158 cpd01511 MNXM2088 4-Sulfobenzoate 4-Sulfobenzoate C7H4O5S 200 ModelSEED -2 1 0 null 0 -174.782 1.15243 7:-2.68;12:3.93 null null null [O-]C(=O)c1ccc(cc1)S(=O)(=O)[O-] HWAQOZGATRIYQG-UHFFFAOYSA-L 16309;12045;20476;30789;1936;20477 InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)/p-2 C02236 CPD-257 cpd01512 MNXM3511 5-Oxo-D-proline 5-Oxo-D-proline C5H6NO3 128 ModelSEED -1 1 0 null 0 -110.12 0.890171 2:14.09;7:3.11 2:-4.42 null null null O=C1CC[C@@H](N1)C(=O)[O-] ODHCTXKNWHHXJC-GSVOUGTGSA-M 16924;12152;20618;2112;57948 InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-1/t3-/m1/s1 C02237 CPD-656 cpd01514 MNXM3191 5-Valerolactone 5-Valerolactone C5H8O2 100 ModelSEED 0 1 0 null 0 -58.28 1.26314 4:-7.03 null null null O=C1CCCCO1 OZJPLYNZGCXSJM-UHFFFAOYSA-N HMDB33840 16545;12166;20632;2127;48569 InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2 C02240 5-VALEROLACTONE cpd01515 MNXM39144 7-Methyladenine 7-Methyladenine C6H7N5 149 ModelSEED 0 1 0 null 0 91.12 2.7489 6:-2.21;9:3.6;10:-7.23 null null null Cn1cnc2c1c(N)ncn2 HCGHYQLFMPXSDU-UHFFFAOYSA-N HMDB11614 28921;21899;2273 InChI=1S/C6H7N5/c1-11-3-10-6-4(11)5(7)8-2-9-6/h2-3H,1H3,(H2,7,8,9) C02241 CPD-13320 cpd01516 MNXM725878 7-Methylguanine 7-Methylguanine C6H7N5O 165 ModelSEED 0 1 0 null 0 40.67 2.42182 9:10.73 4:1.91;9:-3.53;12:-8.54;3:-2.02 null null null Nc1nc2ncn(c2c(=O)[nH]1)C FZWGECJQACGGTI-UHFFFAOYSA-O InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)/p+1 cpd01517 MNXM93045 8-Oxocoformycin 8-Oxocoformycin C11H15N4O5 283 ModelSEED 1 1 0 null 0 -83.4 2.7606 16:19.69;18:14.16;15:10.41;19:14.95;14:12.87 6:7.2;7:-4.48;18:-3.51;9:1.09;14:-3.66;19:-2.9 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[NH+]=CNCC2=O PICFAMQFTUCMDC-PNHWDRBUSA-O 16299;12269;20811;2324;76278 InChI=1S/C11H14N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-4,6,8-9,11,16,18-19H,1-2H2,(H,12,13)/p+1/t6-,8-,9-,11-/m1/s1 C02243 8-OXOCOFORMYCIN cpd01518 MNXM1182 Anthranilyl-CoA Anthranilyl-CoA C28H38N8O17P3S 883 ModelSEED -3 1 0 null 0 -748.07 3.67878 30:2.33;22:1.41;26:1.9;21:6.72 17:3.95;9:-3.48;55:2.8;8:-9.18 null null null O=C(NCCSC(=O)c1ccccc1N)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O XLURBJBQJZCJHJ-TYHXJLICSA-J 15472;11521;13842;22579;2758;57331 InChI=1S/C28H41N8O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12,29H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1 C02247 2-AMINOBENZOYL-COA cpd01519 MNXM430 Arachidonyl-CoA Arachidonyl-CoA C41H63N7O17P3S 1050 ModelSEED -3 1 0 null 0 -667.23 4.2351 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O JDEPVTUUCBFJIW-YQVDHACTSA-J HMDB06523;HMDB03951 2046053;548819 15514;13853;13854;22611;22613;2800;57368 InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4-7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1 C02249 ARACHIDONYL-COA cpd01520 MNXM4478 Benzoylagmatine Benzoylagmatine C12H19N4O 235 ModelSEED 1 1 0 null 0 9.97 2.00776 5:15.01 17:12.1;14:-0.78;5:-0.27 null null null O=C(c1ccccc1)NCCCCNC(=[NH2+])N ZRBMNUPECIGKKJ-UHFFFAOYSA-O 16270;13884;22737;3039;57708 InChI=1S/C12H18N4O/c13-12(14)16-9-5-4-8-15-11(17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,15,17)(H4,13,14,16)/p+1 C02253 CPD-566 cpd01521 MNXM45777 Castanospermine Castanospermine C8H15NO4 189 ModelSEED 0 1 0 null 0 -122.1 1.83478 10:14.12;13:15.37;11:14.71;12:13.18 13:-3.47;12:-3.23;11:-2.98;10:-3.36;1:8.83 null null null O[C@@H]1[C@@H](O)C[NH+]2[C@@H]([C@H]1O)[C@@H](O)CC2 JDVVGAQPNNXQDW-TVNFTVLESA-O 27860;23050;3459;41729 InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/p+1/t4-,5-,6+,7+,8+/m0/s1 C02256 CPD-14609 cpd01522 MNXM46598 Choloyl-taurine Choloyl-taurine C25H42NO8S 516 ModelSEED -1 1 0 null 0 -269.47 7.1706 26:18.3;33:-1.92;28:14.35 10:-0.7;26:-1.32;19:-0.15;28:-5.09 null null null null cpd01523 MNXM155019 D-2-Aminobutyrate D-2-Aminobutyrate C4H9NO2 103 ModelSEED 0 1 0 null 0 -86.3 0.306163 5:2.62 4:9.53 null null null [O-]C(=O)[C@H]([NH3+])CC QWCKQJZIFLGMSD-GSVOUGTGSA-N HMDB00650 28797;20888;40433;40463;40527;4079 InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 C02261 CPD0-1952 cpd01524 MNXM723318 D-Chondrosamine D-Chondrosamine C6H14NO5 180 ModelSEED 1 1 0 null 0 -183.03 1.51001 8:15.06;6:13.27;10:14.43;11:11.95 3:-5.81;11:-4.12;6:-3.49;8:-2.9;10:-3.38;12:8.23 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@H]1O)O)[NH3+] MSWZFWKMSRAUBD-GASJEMHNSA-O 60312 InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4+,5-,6?/m1/s1 C02262 cpd01525 MNXM48492 D-Glucose oxime D-Glucose oxime C6H13NO6 195 ModelSEED 0 1 0 null 0 -198.16 3.31632 10:14.51;6:13.8;8:12.55;4:15.25;12:15.96;13:13.18 11:5.62;8:-3.5;4:-3.5;6:-3.49;12:-2.9;10:-3.36 null null null O/N=C/[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O FQDOAQMGAIINEJ-LJVFLWCUSA-M 27872;21007;4172 InChI=1S/C6H13NO6/c8-2-4(10)6(12)5(11)3(9)1-7-13/h1,3-6,8-13H,2H2/p-1/b7-1+/t3-,4+,5+,6+/m0/s1 C02264 cpd01526 MNXM2365 D-Phenylalanine D-Phenylalanine C9H11NO2 165 ModelSEED 0 1 0 null 0 -51.05 0.826997 11:2.47 9:9.45 null null null [NH3+][C@@H](C(=O)[O-])Cc1ccccc1 COLNVLDHVKWLRT-MRVPVSSYSA-N 16998;13007;21067;42207;4224;32494;32495;57981 InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 C02265 CPD-216 cpd01527 MNXM1737 D-Xylonolactone D-Xylonolactone C5H8O5 148 ModelSEED 0 1 0 null 0 -177.8 1.11497 4:14.96;8:13.6;6:12.03 4:-3.54;6:-4.08;8:-3.37;10:-7.43 null null null O[C@@H]1COC(=O)[C@@H]([C@H]1O)O XXBSUZSONOQQGK-FLRLBIABSA-N HMDB11676 15867;13031;21116;4264 InChI=1S/C5H8O5/c6-2-1-10-5(9)4(8)3(2)7/h2-4,6-8H,1H2/t2-,3+,4-/m1/s1 C02266 xylnact__D CPD-360 cpd01528 MNXM14082 Pentostatin Pentostatin C11H17N4O4 269 ModelSEED 1 1 0 null 0 -48.57 2.76786 6:14.16;8:14.95;19:13.26 17:2.96;10:8.33;19:-3.53;3:-4.38;6:-3.14;8:-2.9 null null null OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1NC=NC[C@H]2O FPVKHBSQESCIEP-JQCXWYLXSA-N 41829 InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1 cpd01529 MNXM34213 Deoxynucleoside Deoxynucleoside C5H9O3R 118 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](C[C@@H]1O)* 18274;1083;11394;11567;11568;18352;19259;19560;4421 C02269 Deoxy-Ribonucleosides cpd01530 MNXM3262 Dichloromethane Dichloromethane CH2Cl2 84 ModelSEED 0 1 0 null 0 -15.8 1.9008 null null null ClCCl YMWUJEATGCHHMB-UHFFFAOYSA-N HMDB31548 15767;14139;23701;4504 InChI=1S/CH2Cl2/c2-1-3/h1H2 C02271 CPD-681 cpd01531 MNXM50602 Ethyl sulfide Ethyl sulfide C4H10S 90 ModelSEED 0 1 0 null 0 4.71 0.791176 null null null CCSCC LJSQFQKUNVCTIA-UHFFFAOYSA-N HMDB31666 27710;23710;4526 InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3 C02272 cpd01532 MNXM50671 Digalacturonate Digalacturonate C12H16O13 368 ModelSEED -2 1 0 null 0 -463.2 2.95081 9:13.2;23:13.73;19:12.6;16:11.59;11:3.46;24:2.8 19:-3.74;15:-3.73;16:-4.27;23:-3.54;22:-3.52;9:-3.52 null null null [O-]C(=O)[C@H]1O[CH](O)[C@@H]([C@H]([C@H]1O[C@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@H]1O)O)O)O)O IGSYEZFZPOZFNC-LKIWRGPLSA-L 28737;23720;4542;33809;39473;40583;22369;40577 InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/p-2/t1-,2+,3+,4+,5+,6+,7-,8-,11?,12-/m0/s1 C02273 CPD-12435 cpd01533 MNXM2778 Dihydrocoumarin Dihydrocoumarin C9H8O2 148 ModelSEED 0 1 0 null 0 -31.38 1.6309 11:-7.18 null null null O=C1CCc2c(O1)cccc2 VMUXSMXIQBNMGZ-UHFFFAOYSA-N HMDB36626 16151;14147;23737;4560 InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2 C02274 DIHYDROCOUMARIN cpd01534 MNXM11431 1-Dodecanol 1-Dodecanol C12H26O 186 ModelSEED 0 1 0 null 0 -27.33 0.980065 13:16.84 13:-1.99 null null null CCCCCCCCCCCCO LQZZUXJYWNFBMV-UHFFFAOYSA-N HMDB11626 28878;19040;23861;39605;4678 InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3 C02277 CPD-7867 cpd01535 MNXM11432 ddcal Dodecanal C12H24O 184 ModelSEED 0 1 0 null 0 -17.85 0.899812 9:15.56 13:-6.94 null null null CCCCCCCCCCCC=O HFJRKMMYBMWEAD-UHFFFAOYSA-N HMDB33933 27836;23873;4679;84068 InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3 C02278 ddcal CPD-7880 cpd01536 MNXM1425 GDP-L-galactose GDP-L-galactose C16H23N5O16P2 603 ModelSEED -2 1 0 null 0 -673.08 3.70081 37:14.24;23:2.35;14:13.19;15:10.16;27:1.66;34:12.56 9:3.01;34:-3.74;37:-3.51;14:-3.66;15:-4.25;6:-1.18 null null null OC[C@@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2nc(N)[nH]c3=O)[O-])[O-])[C@H]([C@@H]([C@@H]1O)O)O MVMSCBBUIHUTGJ-JGQUBWHWSA-L 18038;13336;21163;5222;42660;58355;61454 InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1 C02280 GDP-L-GALACTOSE cpd01537 MNXM4003 Enoxolone Enoxolone C30H45O4 469 ModelSEED -1 1 0 null 0 -116.6 12.6366 13:19.85;34:4.44;26:19.49 26:-0.84;33:-5.1 null null null O=C1C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)C(=O)[O-] MPDGHEJMBKOTSU-YKLVYJNSSA-M HMDB11628 17573;14366;24415;30853;24417;5507 InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 C02283 CPD-14483 cpd01538 MNXM164817 Glycyrrhizin Glycyrrhizin C42H59O16 819 ModelSEED -3 1 0 null 0 -520 13.0262 34:4.5;53:3.57;55:2.96;51:13.69;52:12.54;41:13.13 52:-3.74;42:-3.54;51:-3.54;49:-3.52;41:-3.52 null null null O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]2O)O)O)[C@@H](O[C@@H]([C@H]1O)C(=O)[O-])O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)[O-])C)C)C LPLVUJXQOOQHMX-MOGLOQIBSA-K InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/p-3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35+,38+,39-,40-,41+,42+/m0/s1 C02284 cpd01539 MNXM2238 Tartronic acid Tartronic acid C3H2O5 118 ModelSEED -2 1 0 null 0 -202.62 0.297605 5:2.16;7:4.79;4:13.26 4:-4.66 null null null OC(C(=O)[O-])C(=O)[O-] ROBFUDYVXSDBQM-UHFFFAOYSA-L HMDB35227 16513;1163;19646;26851;5808;17649;11598;14422;19645;46268;24711;30844 InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/p-2 C02287 HYDROXYMALONATE cpd01540 MNXM7452 Isopiperitenone Isopiperitenone C10H14O 150 ModelSEED 0 1 0 null 0 14.98 0.974963 6:-4.65 null null null CC1=CC(=O)[C@@H](CC1)C(=C)C SEZLYIWMVRUIKT-UHFFFAOYSA-N 50110;14475;24912;6041 InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3 C02289 cpd01541 MNXM4203 L-Carnitinamide L-Carnitinamide C7H17N2O2 161 ModelSEED 1 1 0 null 0 -23.39 2.04084 7:13.61;9:16.13 7:-3.41;9:-0.91 null null null O[C@@H](C[N+](C)(C)C)CC(=O)N KWIXGIMKELMNGH-ZCFIWIBFSA-O 17159;13090;21255;6201 InChI=1S/C7H16N2O2/c1-9(2,3)5-6(10)4-7(8)11/h6,10H,4-5H2,1-3H3,(H-,8,11)/p+1/t6-/m1/s1 C02290 CPD-573 cpd01543 MNXM4650 Latia luciferin Latia luciferin C15H24O2 236 ModelSEED 0 1 0 null 0 3.65 1.37031 17:-6.94 null null null O=CO/C=C(/CCC1=C(C)CCCC1(C)C)\C MJURCEOLOMHLAX-ZRDIBKRKSA-N 17269;12420;21430;6387 InChI=1S/C15H24O2/c1-12(10-17-11-16)7-8-14-13(2)6-5-9-15(14,3)4/h10-11H,5-9H2,1-4H3/b12-10+ C02293 LATIA-LUCIFERIN cpd01544 MNXM4043 Methylguanidine Methylguanidine C2H8N3 74 ModelSEED 1 1 0 null 0 1.99 1.52013 2:-0.93;4:12.78 null null null CNC(=[NH2+])N CHJJGSNFBQVOTG-UHFFFAOYSA-O HMDB01522 16628;14600;25304;43998;6876;57840 InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)/p+1 C02294 CPD-593 cpd01545 MNXM1885 Methylitaconate Methylitaconate C6H6O4 142 ModelSEED -2 1 0 null 0 -143.75 0.628295 7:3.79;9:4.62 null null null [O-]C(=O)C(=C)[CH](C(=O)[O-])C IZFHMLDRUVYBGK-UHFFFAOYSA-L 16093;11620;14601;19698;6878;57637 InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h4H,1H2,2H3,(H,7,8)(H,9,10)/p-2 C02295 cpd01546 MNXM42012 N-Acetyldiamine N-Acetyldiamine C2H6N2O 74 ModelSEED 0 1 0 null 0 -33.81 0.734963 null null null CC(=O)NC[NH3+] BLMIGVQIUUGRMY-UHFFFAOYSA-N InChI=1S/C3H8N2O/c1-3(6)5-2-4/h2,4H2,1H3,(H,5,6) C02297 cpd01547 MNXM3666 Acetylindoxyl Acetylindoxyl C10H9NO2 175 ModelSEED 0 1 0 null 0 -14.28 1.64018 10:8.09 10:-6.32 null null null Oc1cn(c2c1cccc2)C(=O)C NNJXIAOPPYUVAX-UHFFFAOYSA-N 15363;12468;21612;7205 InChI=1S/C10H9NO2/c1-7(12)11-6-10(13)8-4-2-3-5-9(8)11/h2-6,13H,1H3 C02298 N-ACETYLINDOXYL cpd01548 MNXM4736 N-Methylaniline N-Methylaniline C7H9N 107 ModelSEED 0 1 0 null 0 38.45 0.937643 4:4.68 null null null CNc1ccccc1 AFBPFSWMIHJQDM-UHFFFAOYSA-N 15733;12518;21761;7312 InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 C02299 N-METHYLANILINE cpd01549 MNXM12639 Phenyldiazane Phenyldiazane C6H8N2 108 ModelSEED 0 1 0 null 0 44.14 0.98836 7:5.35 null null null NNc1ccccc1 HKOOXMFOFWEVGF-UHFFFAOYSA-N 27924;25995;44985;8099 InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2 C02304 PHENYLHYDRAZINE cpd01550 MNXM90130 Phosphocreatine Phosphocreatine C4H8N3O5P 209 ModelSEED -2 1 0 null 0 -262.13 1.9273 9:0.71;12:3.36;10:5.98;3:16.57 3:-5.98;9:-8.31;2:-5.14;4:9.13 null null null [O-]C(=O)C/[N+](=C(/NP(=O)([O-])[O-])\N)/C DRBBFCLWYRJSJZ-UHFFFAOYSA-L HMDB01511 200351 17287;12526;14813;26053;8145;58092 InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)/p-2 C02305 CREATINE-P cpd01551 MNXM1851 Phosphoramidate Phosphoramidate H2NO3P 95 ModelSEED -2 1 0 null 0 -202.96 0.550601 4:7.59;3:3.05 3:-7.89 null null null [O-]P(=O)(N)[O-] PTMHPRAIXMAOOB-UHFFFAOYSA-L 15907;26077;8161;29920;14826;26074 InChI=1S/H4NO3P/c1-5(2,3)4/h(H4,1,2,3,4)/p-2 C02306 PHOSPHORAMIDATE cpd01552 MNXM78297 PGF2b PGF2b C20H33O5 353 ModelSEED -1 1 0 null 0 -119.47 1.55833 8:15.22;23:4.36;10:14.55;16:17.68 8:-2.86;10:-2.87;16:-1.63 null null null CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H]([C@@H]1C/C=C\CCCC(=O)[O-])O)O PXGPLTODNUVGFL-JZFBHDEDSA-M HMDB01483 28922;26326;8517;90827 InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18+,19+/m0/s1 C02314 HC02216 cpd01553 MNXM1855 2hxmp Saligenin C7H8O2 124 ModelSEED 0 1 0 null 0 -47.76 0.886404 6:9.12;8:15.04 6:-6.05;8:-2.93 null null null OCc1ccccc1O CQRYARSYNCAZFO-UHFFFAOYSA-N HMDB59709 16464;15059;26592;9004;974 InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2 C02323 2hxmp;2hymeph CPD-173 cpd01554 MNXM2865 Sinapyl alcohol Sinapyl alcohol C11H14O4 210 ModelSEED 0 1 0 null 0 -76.64 1.68599 15:15.62;7:9.4 7:-5.41;9:-7.08;8:-6.35;15:-2.53 null null null OC/C=C/c1cc(OC)c(c(c1)OC)O LZFOPEXOUVTGJS-ONEGZZNKSA-N HMDB13070 28813;26683;9158;64557 InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+ C02325 SINAPYL-ALCOHOL cpd01555 MNXM144895 Tolmetin sodium Tolmetin sodium Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 17:3.96 6:-7.78 null null null [O-]C(=O)Cc1ccc(n1C)C(=O)c1ccc(cc1)C.[Na] QGUALMNFRILWRA-UHFFFAOYSA-M 9619 InChI=1S/C15H15NO3.Na/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18;/h3-8H,9H2,1-2H3,(H,17,18);/q;+1/p-1 C02328 cpd01556 MNXM4863 UDP-L-iduronate UDP-L-iduronate C15H19N2O18P2 577 ModelSEED -3 1 0 null 0 -805.77 3.08989 9:13.2;20:2.42;36:3.36;10:9.4;31:12.57;24:1.67 31:-3.74;9:-3.6;35:-3.54;10:-5.7;34:-3.52 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@H]2O)O)O)[O-])[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O HDYANYHVCAPMJV-NTWGTYGRSA-K HMDB12304 17683;13492;22107;9815;58233;88042;88243 InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-3/t4-,6-,7+,8+,9-,10-,11-,12-,14-/m1/s1 C02330 CPD-223 cpd01557 MNXM2159 3-Butenoyl-CoA 3-Butenoyl-CoA C25H36N7O17P3S 832 ModelSEED -4 1 0 null 0 -760.89 3.56213 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null C=CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O UATIGEHITDTAGF-CITAKDKDSA-J 15543;15311;27294;9991;57396 InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4,12-14,18-20,24,35-36H,1,5-11H2,2-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,18-,19-,20+,24-/m1/s1 C02331 vaccoa CPD-226 cpd01558 MNXM4882 Xanthopterin-B2 Xanthopterin-B2 C9H10N4O4 238 ModelSEED 0 1 0 null 0 -90.85 2.74724 17:13.68;10:7.94;7:14.64;4:11.84 10:-6.04;5:-5.43;3:1.09;17:-3.31;4:-1.54 null null null CC(=O)C(=O)[CH]1CNc2c(N1)c(=O)[nH]c(=O)[nH]2 PINNBMAOEJRIQL-UHFFFAOYSA-N 17953;10065;15322;27326 InChI=1S/C9H10N4O4/c1-3(14)6(15)4-2-10-7-5(11-4)8(16)13-9(17)12-7/h3,14H,2H2,1H3,(H3,10,12,13,16,17) C02333 CPD-1127 cpd01559 MNXM89304 Z-Arg-Arg-NHMec Z-Arg-Arg-NHMec C30H41N9O6 623 ModelSEED 2 1 0 null 0 -104.7 4.56857 16:14.11;13:12.5 38:11.52;13:-0.92;29:-0.54;45:12.01;16:-5.1;39:-1.19 null null null O=C(N[C@H](C(=O)NC(=O)[C@@H](Nc1ccc2c(c1)oc(=O)cc2C)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)OCc1ccccc1 DLELKZFCVLJXKZ-GOTSBHOMSA-P 10095 InChI=1S/C30H39N9O6/c1-18-15-25(40)45-24-16-20(11-12-21(18)24)37-26(41)22(9-5-13-35-28(31)32)38-27(42)23(10-6-14-36-29(33)34)39-30(43)44-17-19-7-3-2-4-8-19/h2-4,7-8,11-12,15-16,22-23H,5-6,9-10,13-14,17H2,1H3,(H,37,41)(H,38,42)(H,39,43)(H4,31,32,35)(H4,33,34,36)/p+2/t22-,23-/m0/s1 C02334 cpd01560 MNXM3219 beta-Alanyl-CoA beta-Alanyl-CoA C24H39N8O17P3S 836 ModelSEED -2 1 0 null 0 -785.19 3.56187 26:2.01;22:1.46;30:2.62;21:6.72 9:-3.48;53:9.34;17:3.94;8:-9.18 null null null [NH3+]CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O RUWSXZUPLIXLGD-IEXPHMLFSA-K HMDB06805 15507;10346;12391;22825;57362 InChI=1S/C24H41N8O17P3S/c1-24(2,19(36)22(37)28-6-4-14(33)27-7-8-53-15(34)3-5-25)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)32-12-31-16-20(26)29-11-30-21(16)32/h11-13,17-19,23,35-36H,3-10,25H2,1-2H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-3/t13-,17-,18-,19+,23-/m1/s1 C02335 BETA-ALANYL-COA cpd01562 MNXM5074 beta-L-Rhamnose beta-L-Rhamnose C6H12O5 164 ModelSEED 0 1 0 null 0 -182.05 1.49863 11:11.61;4:15.08;8:13.94;6:13.05 6:-3.47;8:-3.73;4:-3.51;11:-4.26;9:-4 null null null O[C@H]1[C@H](C)O[C@@H]([C@@H]([C@@H]1O)O)O SHZGCJCMOBCMKK-YJRYQGEOSA-N 27586;10424;22819 InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6-/m0/s1 C02338 CPD0-1112 cpd01563 MNXM1388 acon-T trans-Aconitate C6H3O6 171 ModelSEED -3 1 0 null 0 -222.28 0.750199 9:3.15;11:4.44;7:3.79 null null null [O-]C(=O)C/C(=C\C(=O)[O-])/C(=O)[O-] GTZCVFVGUGFEME-HNQUOIGGSA-K HMDB00958 15708;12869;12878;27069;46108;22210;22211;32806;10719;27070 InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1+ C02341 acon_T CPD-225 cpd01564 MNXM5854 Norephedrine Norephedrine C9H14NO 152 ModelSEED 1 1 0 null 0 -9.64 0.872856 6:13.91 6:-3.28;10:9.37 null null null O[C@H]([C@H]([NH3+])C)c1ccccc1 DLNKOYKMWOXYQA-VXNVDRBHSA-O HMDB01942;HMDB05002 36;80680;8104 InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/p+1/t7-,9-/m1/s1 C02343;C07911;C16719 CPD-9951 cpd01565 MNXM1691 Fenchyl alcohol Fenchyl alcohol C10H18O 154 ModelSEED 0 1 0 null 0 10000000 10000000 7:-0.52 null null null O[C@H]1[C@@]2(C)CC[C@H](C1(C)C)C2 IAIHUHQCLTYTSF-MRTMQBJTSA-N 15405;10768;131;18482 InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1 C02344 CPD-685 cpd01566 MNXM3744 (2S)-Flavan-4-ol (2S)-Flavan-4-ol C15H14O2 226 ModelSEED 0 1 0 null 0 -0.38 2.06934 10:14.16 10:-3.17;3:-6.62 null null null O[CH]1C[C@H](Oc2c1cccc2)c1ccccc1 YTMFRMLVZQOBDR-WUJWULDRSA-N 15605;10867;18546;18548;187 InChI=1S/C15H14O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,13,15-16H,10H2/t13?,15-/m0/s1 C02345 CPD-2042 cpd01567 MNXM114184 (R)-Allantoin (R)-Allantoin C4H5N4O3 158 ModelSEED -1 1 0 null 0 -116.06 1.96587 6:8.15;1:16.89;2:18.04;4:13.82 2:-5;4:-4.03;6:-5.89 null null null [O-]c1nc([nH]c1NC(=O)N)[O-] POJWUDADGALRAB-PVQJCKRUSA-N 15677;10962;18640;298 InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m1/s1 C02348 R--ALLANTOIN cpd01569 MNXM3773 1,2-Benzoquinone 1,2-Benzoquinone C6H4O2 108 ModelSEED 0 1 0 null 0 -31.82 1.46768 3:17.36 4:-8.67 null null null O=C1C=CC=CC1=O WOAHJDHKFWSLKE-UHFFFAOYSA-N HMDB12133 132123;17253;11139;18863;484 InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H C02351 CPD-385 cpd01570 MNXM2598 23camp 2',3'-Cyclic AMP C10H11N5O6P 328 ModelSEED -1 1 0 null 0 -193.43 3.78846 16:1.76;20:14.77 13:-9.66;14:-3.4;4:-4.77;21:3.92;20:-2.9 null null null OC[C@H]1O[C@H]([C@H]2[C@@H]1OP(=O)(O2)[O-])n1cnc2c1ncnc2N KMYWVDDIPVNLME-KQYNXXCUSA-M 27844;19212;40469;823;60879 InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/p-1/t4-,6-,7-,10-/m1/s1 C02353 23camp CPD-3707 cpd01571 MNXM3148 23ccmp 2',3'-Cyclic CMP C9H11N3O7P 304 ModelSEED -1 1 0 null 0 -280.96 2.96988 13:1.66;18:14.77 15:3.01;20:-7.31;6:-4.25;18:-2.9 null null null OC[C@H]1O[C@H]([C@H]2[C@@H]1OP(=O)(O2)[O-])n1ccc(nc1=O)N NMPZCCZXCOMSDQ-XVFCMESISA-M 27652;19213;824;60877 InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/p-1/t4-,6-,7-,8-/m1/s1 C02354 23ccmp CPD-3713 cpd01572 MNXM3150 23cump 2',3'-Cyclic UMP C9H10N2O8P 305 ModelSEED -1 1 0 null 0 -333.35 2.94924 15:9.4;13:1.76;18:14.77 15:-5.7;18:-2.9;5:-6.86;6:-3.77 null null null OC[C@H]1O[C@H]([C@H]2[C@@H]1OP(=O)(O2)[O-])n1ccc(=O)[nH]c1=O HWDMHJDYMFRXOX-XVFCMESISA-M HMDB11640 28637;19215;826;60873 InChI=1S/C9H11N2O8P/c12-3-4-6-7(19-20(15,16)18-6)8(17-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,15,16)(H,10,13,14)/p-1/t4-,6-,7-,8-/m1/s1 C02355 23cump CPD-3725 cpd01573 MNXM17054 (S)-2-Aminobutanoate (S)-2-Aminobutanoate C4H9NO2 103 ModelSEED 0 1 0 null 0 -86.3 0.306163 5:2.62 4:9.53 null null null [O-]C(=O)[C@@H]([NH3+])CC QWCKQJZIFLGMSD-VKHMYHEASA-N HMDB00452;HMDB00581;HMDB05815 28340;18733;35619;18734;35723;376;46346;74359 InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 C02356 C02356 CPD0-1942 cpd01574 MNXM3458 2-Chlorobenzoate 2-Chlorobenzoate C7H4ClO2 155 ModelSEED -1 1 0 null 0 -58.41 0.981073 8:3.07 null null null [O-]C(=O)c1ccccc1Cl IKCLCGXPQILATA-UHFFFAOYSA-M 28303;11540;19505;30793;1043;19506 InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1 C02357 CPD-256 cpd01575 MNXM5462 2-Fluorobenzoate 2-Fluorobenzoate C7H4FO2 139 ModelSEED -1 1 0 null 0 -94.03 1.54014 8:3.31 null null null [O-]C(=O)c1ccccc1F NSTREUWFTAOOKS-UHFFFAOYSA-M 19577;27839;1096;19576 InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1 C02359 2-FLUOROBENZOATE cpd01576 MNXM3812 2-Hydroxyadipate 2-Hydroxyadipate C6H8O5 160 ModelSEED -2 1 0 null 0 -197.76 0.397427 10:4.3;7:3.44;5:14.22 5:-3.7 null null null [O-]C(=O)CCC[CH](C(=O)[O-])O OTTXIFWBPRRYOG-UHFFFAOYSA-L HMDB00321 17023;1145;11590;19627;57987 InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/p-2 C02360 CPD-333 cpd01577 MNXM2072 2-Oxosuccinamate 2-Oxosuccinamate C4H4NO4 130 ModelSEED -1 1 0 null 0 -148.08 0.64326 6:2.75;8:17.68;2:10.74 8:-0.91;4:-9.85 null null null NC(=O)CC(=O)C(=O)[O-] ONGPAWNLFDCRJE-UHFFFAOYSA-M HMDB60350 16327;11646;1261;19757;57735 InChI=1S/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1H2,(H2,5,7)(H,8,9)/p-1 C02362 2-OXOSUCCINAMATE cpd01578 MNXM36430 3-Ethoxybenzoate 3-Ethoxybenzoate C9H9O3 165 ModelSEED -1 1 0 null 0 -76.26 0.985127 11:3.84 4:-6.37 null null null CCOc1cccc(c1)C(=O)[O-] DTFQMPQJMDEWKJ-UHFFFAOYSA-M 27990;1499;20014;36648 InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)/p-1 C02363 cpd01579 MNXM6797 3-Fluorobenzoate 3-Fluorobenzoate C7H4FO2 139 ModelSEED -1 1 0 null 0 -94.03 1.54014 7:3.76 null null null Fc1cccc(c1)C(=O)[O-] MXNBDFWNYRNIBH-UHFFFAOYSA-M 20021;28665;1504;20020 InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/p-1 C02364 cpd01580 MNXM4341 3-Methyloxindole 3-Methyloxindole C9H9NO 147 ModelSEED 0 1 0 null 0 -3.77 1.53113 5:15.6;3:12.55 3:-0.76 null null null O=C1Nc2c([CH]1C)cccc2 BBZCPUCZKLTAJQ-UHFFFAOYSA-N 17397;11861;1608;20137 InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11) C02366 3-METHYLOXINDOLE cpd01581 MNXM3172 3oxdd 3-Oxododecanoate C12H21O3 213 ModelSEED -1 1 0 null 0 -100.57 0.825238 3:19.71;8:4.44 4:-7.54 null null null CCCCCCCCCC(=O)CC(=O)[O-] DZHSPYMHDVROSM-UHFFFAOYSA-M HMDB10727 18037;1635;20168;29743;11873;20167 InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)/p-1 C02367 3-OXODODECANOATE cpd01582 MNXM1459 4-Chlorobenzoate 4-Chlorobenzoate C7H4ClO2 155 ModelSEED -1 1 0 null 0 -58.41 0.981073 5:4.07 null null null [O-]C(=O)c1ccc(cc1)Cl XRHGYUZYPHTUJZ-UHFFFAOYSA-M 17861;11973;20333;30747;1803;20334;49369 InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1 C02370 CPD-615 cpd01583 MNXM6107 4-Fluorobenzoate 4-Fluorobenzoate C7H4FO2 139 ModelSEED -1 1 0 null 0 -94.03 1.54014 5:4.22 null null null [O-]C(=O)c1ccc(cc1)F BBYDXOIZLAWGSL-UHFFFAOYSA-M 20364;27893;1828;20363 InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1 C02371 4-FLUOROBENZOATE cpd01584 MNXM1712 p-Aminophenol p-Aminophenol C6H7NO 109 ModelSEED 0 1 0 null 0 -5.84 0.916481 8:10.4 4:5.43;8:-6.3 null null null Nc1ccc(cc1)O PLIKAWJENQZMHA-UHFFFAOYSA-N HMDB01169 17602;12001;1856;20395;40037 InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2 C02372 CPD-259 cpd01585 MNXM992 Isohexanal Isohexanal C6H12O 100 ModelSEED 0 1 0 null 0 -29.38 0.358698 3:15.45 7:-6.94 null null null O=CCCC(C)C JGEGJYXHCFUMJF-UHFFFAOYSA-N HMDB01318 193046;196095 17998;12028;1901;20449;44083 InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3 C02373 4-METHYLPENTANAL cpd01586 MNXM2332 4-Chlorocatechol 4-Chlorocatechol C6H5ClO2 144 ModelSEED 0 1 0 null 0 -54.74 1.14227 4:8.35;6:12.2 4:-6.33;6:-6.29 null null null Clc1ccc(c(c1)O)O WWOBYPKUYODHDG-UHFFFAOYSA-N HMDB41810 27772;1806;20338 InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H C02375 CPD-9152 cpd01587 MNXM3509 5mcsn 5-Methylcytosine C5H7N3O 125 ModelSEED 0 1 0 null 0 -9.09 1.43601 8:8.94 4:-7.71;3:3.74;8:-4.39 null null null Cc1c[nH]c(=O)nc1N LRSASMSXMSNRBT-UHFFFAOYSA-N HMDB02894 27551;20608;2094;85013 InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9) C02376 5mcsn CPD0-2018 cpd01588 MNXM2339 6ax Epsilcapramine C6H13NO2 131 ModelSEED 0 1 0 null 0 -81.25 0.493415 6:4.73 9:10.21 null null null [NH3+]CCCCCC(=O)[O-] SLXKOJJOQWFEFD-UHFFFAOYSA-N HMDB01901;HMDB02002 16586;2171;227755;40458;32396;12206;20703;57826 InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) C02378 6ax CPD-884 cpd01589 MNXM3879 6-Hydroxymellein 6-Hydroxymellein C10H10O4 194 ModelSEED 0 1 0 null 0 -113.88 1.67522 13:8.16;10:10.61 12:-6.99;13:-6.12;10:-4.36 null null null C[C@H]1OC(=O)c2c(C1)cc(cc2O)O DHLPMLVSBRRUGA-RXMQYKEDSA-N 16368;12218;20730;2199 InChI=1S/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3/t5-/m1/s1 C02379 6-HYDROXYMELLEIN cpd01590 MNXM1156 Mercaptopurine Mercaptopurine C5H4N4S 152 ModelSEED 0 1 0 null 0 10000000 10000000 9:11.79;3:10.43 3:-9.25;7:5.41;1:-1.63 null null null null GLVAUDGFNGKCSF-UHFFFAOYSA-N HMDB15167 158619;33153 2208;50667;94796 InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) C01756;C02380 6mpur CPD-15916;Thiopurines cpd01591 MNXM4417 6-Methoxymellein 6-Methoxymellein C11H12O4 208 ModelSEED 0 1 0 null 0 -99.23 1.72071 8:9.26 10:-7.18;13:-6.31;8:-4.36 null null null COc1cc2C[C@@H](C)OC(=O)c2c(c1)O AIFNAMVERSBWPS-UHFFFAOYSA-N HMDB38510 16252;12223;20740;2212 InChI=1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3 C02381 6-METHOXYMELLEIN cpd01594 MNXM4669 CH3-N(O)=N-CH2OH CH3-N(O)=N-CH2OH C2H6N2O2 90 ModelSEED 0 1 0 null 0 10000000 10000000 6:13.05 5:4.17;6:-3.65 null null null C/N(=N/CO)/O BJNBRIBHKLJMAG-ARJAWSKDSA-N 29323;13273;6868 InChI=1S/C2H6N2O2/c1-4(6)3-2-5/h5H,2H2,1H3/b4-3- C02390 CPD-2421 cpd01595 MNXM3947 Styrylcarbinol Styrylcarbinol C9H10O 134 ModelSEED 0 1 0 null 0 12.5 1.01758 10:15.62 10:-2.53 null null null OC/C=C/c1ccccc1 OOCCDEMITAIZTP-QPJJXVBHSA-N HMDB29697;HMDB29698 17177;13996;23254;23255;3714;33226;33227 InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+ C02394 CINNAMYL-ALC cpd01596 MNXM4541 Cyclohex-2-enone Cyclohex-2-enone C6H8O 96 ModelSEED 0 1 0 null 0 -5.19 1.01752 4:-4.65 null null null O=C1CCCC=C1 FWFSEYBSWVRWGL-UHFFFAOYSA-N 15977;14047;23463;4007 InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2 C02395 CPD-282 cpd01597 MNXM3580 Demethylmacrocin Demethylmacrocin C44H74NO17 888 ModelSEED 1 1 0 null 0 10000000 10000000 26:13.31;57:12.94;28:14.11;62:13.68;22:14.69;11:12.45 6:7.2;62:-3.47;11:-3.6;26:-3.54;60:-3.51;22:-3.22 null null null O=CC[C@H]1C[C@@H](C)C(=O)/C=C/C(=C/[C@@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)[NH+](C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)O)O)C)O)CC)CO[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)O)O)/C ALZAOGATQMXJKX-UQRCBBHQSA-O 15906;14109;23609;4398;76819 InChI=1S/C44H73NO17/c1-11-31-28(20-56-42-38(53)37(52)35(50)24(5)58-42)16-21(2)12-13-29(47)22(3)17-27(14-15-46)39(23(4)30(48)18-32(49)60-31)62-43-36(51)34(45(9)10)40(25(6)59-43)61-33-19-44(8,55)41(54)26(7)57-33/h12-13,15-16,22-28,30-31,33-43,48,50-55H,11,14,17-20H2,1-10H3/p+1/b13-12+,21-16+/t22-,23+,24-,25-,26+,27+,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-/m1/s1 C02400 DEMETHYLMACROCIN cpd01598 MNXM4589 Formyl phosphate Formyl phosphate CH2O5P 125 ModelSEED -1 1 0 null 0 -302.565 1.9265 5:5.79;4:0.76 7:-7.21 null null null O=COP(=O)([O-])[O-] TVISEJUYYBUVNV-UHFFFAOYSA-L 14280;16729;5148;24090 InChI=1S/CH3O5P/c2-1-6-7(3,4)5/h1H,(H2,3,4,5)/p-2 C02405 CPD-495 cpd01599 MNXM981 GLUTACONYL-COA Glutaconyl-1-CoA C26H36N7O19P3S 875 ModelSEED -4 1 0 null 0 -839.61 3.58288 30:2.61;26:2.01;22:1.46;54:4.33;21:6.72 17:3.73;9:-3.48;8:-9.18 null null null O=C(NCCSC(=O)/C=C/CC(=O)[O-])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O URTLOTISFJPPOU-DEGQQWIJSA-I 15497;11969;14320;24310;5430;57353 InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/b5-3+/t14-,19-,20-,21+,25-/m1/s1 C02411 GLUTACONYL-COA cpd01600 MNXM56165 Heptopyranosides Heptopyranosides C13H24O7 292 ModelSEED 0 1 0 null 0 -247.63 1.64363 14:13.53;7:12.65;15:15.19;11:14.6 7:-3.74;11:-3.51;2:-4.12;14:-3.49;15:-2.9;13:-7.45 null null null null GWNOOUALMJFRLY-ZMHPAJMFSA-N 5673 InChI=1S/C13H24O7/c1-2-3-4-5-6-9(15)20-13-12(18)11(17)10(16)8(7-14)19-13/h8,10-14,16-18H,2-7H2,1H3/t8-,10-,11+,12-,13+/m1/s1 C02413 cpd01601 MNXM2215 Hydroxycobalamin Hydroxycobalamin C62H89CoN13O15PR 1346 ModelSEED 4 1 0 null 0 10000000 10000000 null null null null YOZNUFWCRFCGIH-WZHZPDAFSA-L HMDB03458;HMDB06473;HMDB14345 15852;13851;22589;2794;27786;24652;5795;5803 InChI=1S/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 C00992;C08230 AQUACOBIIIALAMIN;CPD0-1256 cpd01602 MNXM4619 Hypotaurocyamine Hypotaurocyamine C3H9N3O2S 151 ModelSEED 0 1 0 null 0 10000000 10000000 8:-0.13 4:-1.87;7:12.38 null null null [O-]S(=O)CCNC(=[NH2+])N KYRKWKDNGQIWHP-UHFFFAOYSA-N 16209;14430;5840;57679 InChI=1S/C3H9N3O2S/c4-3(5)6-1-2-9(7)8/h1-2H2,(H,7,8)(H4,4,5,6) C02419 HYPOTAUROCYAMINE cpd01603 MNXM8069 Isobutyronitrile Isobutyronitrile C4H7N 69 ModelSEED 0 1 0 null 0 7.28 4.92838 null null null CC(C#N)C LRDFRRGEGBBSRN-UHFFFAOYSA-N 28638;24882;5991 InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3 C02420 CPD-4864 cpd01604 MNXM58056 Isonicotineamide Isonicotineamide C6H6N2O 122 ModelSEED 0 1 0 null 0 5.55 1.50579 7:13.71 9:3.45;7:-0.97 null null null NC(=O)c1ccncc1 VFQXVTODMYMSMJ-UHFFFAOYSA-N 6031 InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9) C02421 cpd01605 MNXM7478 Lglyald L-Glycerose C3H6O3 90 ModelSEED 0 1 0 null 0 -106.7 0.348594 1:13.21;5:15.07;4:19.05 6:-7.62;4:-3.53;5:-2.91 null null null O[C@H](C=O)CO MNQZXJOMYWMBOU-GSVOUGTGSA-N 27975;21316;6233 InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1 C02426 Lglyald L-GLYCERALDEHYDE cpd01606 MNXM4639 L-Homocitrulline L-Homocitrulline C7H15N3O3 189 ModelSEED 0 1 0 null 0 -122.25 1.04359 12:15.89;7:2.36;10:15.4 12:-5.82;10:-0.33;5:9.53 null null null NC(=O)NCCCC[C@@H](C(=O)[O-])[NH3+] XIGSAGMEBXLVJJ-YFKPBYRVSA-N HMDB00679 17443;13121;21328;6244;58148 InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1 C02427 CPD-161 cpd01607 MNXM3040 L-Rhamnofuranose L-Rhamnofuranose C6H12O5 164 ModelSEED 0 1 0 null 0 -181.81 1.35993 6:13.23;11:11.62;8:14.93;10:14.32 10:-3.73;11:-4.26;3:-4.1;8:-2.98;6:-3.52 null null null C[C@@H]([C@@H]1O[CH]([C@@H]([C@@H]1O)O)O)O AFNUZVCFKQUDBJ-ZZWDRFIYSA-N 16935;13157;6289 InChI=1S/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2-,3-,4+,5-,6?/m0/s1 C02431 L-RHAMNOFURANOSE cpd01608 MNXM727 scys-L L-Selenocysteine C3H7NO2Se 168 ModelSEED 0 1 0 null 0 10000000 10000000 5:1.27 4:8.42 null null null [O-]C(=O)[C@H](CSS(=O)(=O)[O-])[NH3+] ZKZBPNGNEQAJSX-REOHCLBHSA-N HMDB03288 16633;13165;21385;49562;6298;32742;32743;32744;32752;32753;32754;57843;9093 InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 C05688 selcys L-SELENOCYSTEINE cpd01609 MNXM19697 N-Ethylmaleimide N-Ethylmaleimide C6H7NO2 125 ModelSEED 0 1 0 null 0 -40.61 1.19843 1:-6.02 null null null CCN1C(=O)C=CC1=O HDFGOPSGAURCEO-UHFFFAOYSA-N 44485;44483;7269 InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3 C02441 N-ETHYLMALEIMIDE cpd01610 MNXM3670 N-Methyltyramine N-Methyltyramine C9H14NO 152 ModelSEED 1 1 0 null 0 -2.34 1.25821 10:10.54 9:9.82;10:-5.45 null null null Oc1ccc(cc1)CC[NH2+]C AXVZFRBSCNEKPQ-UHFFFAOYSA-O HMDB03633;HMDB60283;HMDB60284 17458;12524;21775;7327;58155 InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3/p+1 C02442 C02442 CPD-391 cpd01611 MNXM5227 N6-Acyl-L-lysine N6-Acyl-L-lysine C8H16N2O3 188 ModelSEED 0 1 0 null 0 -113.64 0.792526 null null null *C(=O)NCCCC[C@@H](C(=O)[O-])[NH3+] 16232;12666;21878;7412;57691 C02444 Acyl-L-Lysines cpd01612 MNXM4742 Nonane-4,6-dione Nonane-4,6-dione C9H16O2 156 ModelSEED 0 1 0 null 0 -56 0.608149 2:9.45 8:-8.15;4:-7.19 null null null CCC/C(=C/C(=O)CCC)/O ZDYWPVCQPUPOJV-UHFFFAOYSA-N 16111;14664;25577;7615 InChI=1S/C9H16O2/c1-3-5-8(10)7-9(11)6-4-2/h3-7H2,1-2H3 C02445 NONANE-46-DIONE cpd01613 MNXM20340 Pent-2-enoyl-CoA Pent-2-enoyl-CoA C26H39N7O17P3S 846 ModelSEED -3 1 0 null 0 -760.16 3.58944 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null CC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O GJSFKOVNQYGUGN-JQVZGLFNSA-J HMDB62230 27962;25870;7970;83324;86160;86441 InChI=1S/C26H42N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h5-6,13-15,19-21,25,36-37H,4,7-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/b6-5+/t15-,19-,20-,21+,25-/m1/s1 C02451 pt2coa cpd01614 MNXM1695 Perillyl alcohol Perillyl alcohol C10H16O 152 ModelSEED 0 1 0 null 0 13.58 1.04913 8:16.86 8:-1.99 null null null OCC1=CC[C@H](CC1)C(=C)C NDTYTMIUWGWIMO-SNVBAGLBSA-N HMDB03634 10782;15420;14772;18496;8022 InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1 C02452 perillyl CPD-261;Perillyl-Alcohols cpd01615 MNXM33595 Phenolic steroid Phenolic steroid C18H24O 256 ModelSEED 0 1 0 null 0 16.3 4.40601 19:10.33 19:-5.45 null null null Oc1ccc2c(c1)CC[CH]1[CH]2CCC2([CH]1CCC2)C HJKVPZJVBHWFCQ-UHFFFAOYSA-N InChI=1S/C18H24O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h5,7,11,15-17,19H,2-4,6,8-10H2,1H3 C02453 PHENOLIC-STEROID cpd01616 MNXM32310 Benzenediamine Benzenediamine C6H8N2 108 ModelSEED 0 1 0 null 0 37.7 1.07366 5:5.48;7:2.73 null null null Nc1cccc(c1)N WZCQRUWWHSTZEM-UHFFFAOYSA-N 51402;8092 InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2 C02454 cpd01617 MNXM32983 1-Phenylethylamine 1-Phenylethylamine C8H12N 122 ModelSEED 1 1 0 null 0 26.78 0.822055 8:9.73 null null null C[CH](c1ccccc1)[NH3+] RQEUFEKYXDPUSK-UHFFFAOYSA-O HMDB02017;HMDB02654;HMDB05942;HMDB06062 670 InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/p+1 C02455 cpd01618 MNXM2861 1,3-Propanediol 1,3-Propanediol C3H8O2 76 ModelSEED 0 1 0 null 0 -78.14 0.364532 4:15.62;5:16.29 4:-2.39;5:-2.39 null null null OCCCO YPFDHNVEDLHUCE-UHFFFAOYSA-N 16109;14902;26286;44868;8471 InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2 C02457 13ppd CPD-347 cpd01619 MNXM4820 Sabinene hydrate Sabinene hydrate C10H18O 154 ModelSEED 0 1 0 null 0 -17.55 3.61843 11:19.13 11:-0.99 null null null CC([C@@]12CC[C@@]([C@H]2C1)(C)O)C KXSDPILWMGFJMM-UHFFFAOYSA-N 16377;15057;26589;8993 InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3 C02462 CPD-682 cpd01620 MNXM672 pre2 Precorrin 2 C42H41N4O16 856 ModelSEED -7 1 0 null 0 10000000 10000000 53:4.28;60:4.49;22:3.24;43:4.07;45:3.6;20:3.86 null null null C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\C2=C\c3[nH]c(Cc4[nH]c(\C=C5/N=C(/C=C1\[NH2+]2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O OQIIYZQTTMKFAU-ZNLOQLQNSA-G 58827 InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-45H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-7/b29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1 C02463 dscl;shcl DIHYDROSIROHYDROCHLORIN cpd01621 MNXM1013 T3 T3 C15H12I3NO4 651 ModelSEED 0 1 0 null 0 -24.25 4.45614 19:8.49;22:1.29 19:-6.41;2:-9.07;21:9.48 null null null [O-]C(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O)[NH3+] AUYYCJSJGJYCDS-LBPRGKRZSA-N HMDB00265;HMDB06780 18258;11701;11702;13059;19894;45840;9722;533015;60308 InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 C02465 LIOTHYRONINE cpd01622 MNXM3570 tmp Trimetaphosphate O9P3 237 ModelSEED -3 1 0 null 0 -570 2.871 11:2.61;9:0.93;4:0.35 null null null [O-]P1(=O)OP(=O)([O-])OP(=O)(O1)[O-] AZSFNUJOCKMOGB-UHFFFAOYSA-K HMDB59921 16517;15260;29204;9726;57801 InChI=1S/H3O9P3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h(H,1,2)(H,3,4)(H,5,6)/p-3 C02466 CPD-610 cpd01623 MNXM9206 UDP-galactosamine UDP-galactosamine C15H24N3O16P2 564 ModelSEED -1 1 0 null 0 -727.3 3.09784 10:9.42;20:2.47;24:1.67;14:14.2;9:13.4;35:12.81 31:7.91;9:-3.6;14:-3.51;10:-5.7;35:-3.49;34:-3.38 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H]([C@H]1O)O)[NH3+] CYKLRRKFBPBYEI-KBQKSTHMSA-M 16846;13503;35263;9843;78717 InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-1/t5-,6-,8-,9+,10-,11-,12-,13-,14-/m1/s1 C02467 UDP-D-GALACTOSAMINE cpd01624 MNXM6473 Uroporphyrin III Uroporphyrin III C40H30N4O16 822 ModelSEED -8 1 0 null 0 10000000 10000000 50:4.2;43:4;58:3.53;53:4.42;20:3.79;22:3.16 null null null [O-]C(=O)CCC1=C(CC(=O)[O-])C2=N/C/1=C\C1=N/C(=C\c3[nH]c(/C=c/4\[nH]/c(=C\2)/c(CCC(=O)[O-])c4CC(=O)[O-])c(c3CCC(=O)[O-])CC(=O)[O-])/C(=C1CC(=O)[O-])CCC(=O)[O-] VZVFNUAIRVUCEW-UJJXFSCMSA-F HMDB00916 15436;15299;27255;9903 InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- C02469 upp3 UROPORPHYRIN_III cpd01625 MNXM5989 Xanthurenate Xanthurenate C10H6NO4 204 ModelSEED -1 1 0 null 0 -98.29 1.71429 11:7.21;9:9.9;14:1.12 3:5.63;9:-5.16;11:-8.02 null null null [O-]C(=O)c1cc(O)c2c(n1)c(O)ccc2 FBZONXHGGPHHIY-UHFFFAOYSA-M HMDB00881 10072;71201 InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)/p-1 C02470 C02470 XANTHURENATE cpd01626 MNXM491276 alpha-D-Lyxoside alpha-D-Lyxoside C5H9O5R 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1OC[C@H]([C@@H]([C@@H]1O)O)O 28539;10258;22401 C02473 cpd01627 MNXM3536 alpha-L-Rhamnose alpha-L-Rhamnose C6H12O5 164 ModelSEED 0 1 0 null 0 -182.05 1.49863 11:11.61;4:15.08;8:13.94;6:13.05 6:-3.47;8:-3.73;4:-3.51;11:-4.26;9:-4 null null null O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)O)O SHZGCJCMOBCMKK-HGVZOGFYSA-N 27907;10293;22425;45196;45460 InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1 C02476 RHAMNOSE cpd01628 MNXM2741 Vitamin E Vitamin E C29H50O2 430 ModelSEED 0 1 0 null 0 -22.61 2.42625 16:10.8 16:-5.87;3:-6.39 null null null C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@@H](CCCC(C)C)C GVJHHUAWPYXKBD-IEOSBIPESA-N HMDB01893 18145;10336;12343;46509;22470 InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 C02477 avite1 ALPHA-TOCOPHEROL cpd01629 MNXM16334 cll_394 beta-L-Arabinose C5H10O5 150 ModelSEED 0 1 0 null 0 -180.06 1.36935 8:14.07;10:11.62;4:15.14;6:13.13 6:-3.73;4:-3.51;10:-4.26;8:-3.37;9:-3.9 null null null O[C@H]1CO[C@@H]([C@@H]([C@H]1O)O)O SRBFZHDQGSBBOR-KLVWXMOXSA-N 40886 InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m0/s1 C02479 BETA-L-ARABINOSE cpd01630 MNXM1144 muc cis,cis-Muconate C6H4O4 140 ModelSEED -2 1 0 null 0 -122.92 1.17994 9:4.65;4:3.87 null null null [O-]C(=O)/C=C\C=C/C(=O)[O-] TXXHDPDFNKHHGW-CCAGOZQPSA-L HMDB06331 16508;10451;23260;29038;41387;32379;12785;12802;23258;23259;36501 InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/b3-1-,4-2- C02480 ccmuac CIS-CIS-MUCONATE cpd01631 MNXM2522 gamma-Tocopherol gamma-Tocopherol C28H48O2 416 ModelSEED 0 1 0 null 0 -20.98 2.24563 15:10.47 3:-6.39;15:-5.88 null null null C[C@H](CCC[C@@H](CCCC(C)C)C)CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2)O)C QUEDXNHFTDJVIY-DQCZWYHMSA-N HMDB01492;HMDB02634 18185;10579;12406;24199 InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1 C02483 gtocophe GAMA-TOCOPHEROL cpd01632 MNXM30172 (+)-trans-Pulegol (+)-trans-Pulegol C10H18O 154 ModelSEED 0 1 0 null 0 14.57 2.36503 6:18.76 6:-1.15 null null null C[C@@H]1CCC(=C(C)C)[C@H](C1)O JGVWYJDASSSGEK-SCZZXKLOSA-N 61 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8,10-11H,4-6H2,1-3H3/t8-,10+/m1/s1 C02484 cpd01634 MNXM2297 L-beta-Leucine L-beta-Leucine C6H13NO2 131 ModelSEED 0 1 0 null 0 -84.87 0.446773 8:4.39 4:10.6 null null null [NH3+][C@@H](C(C)C)CC(=O)[O-] GLUJNGJDHCTUJY-RXMQYKEDSA-N 15604;10884;205;21252;57428 InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 C02486 CPD-2041 cpd01635 MNXM31411 (Ac)2-L-Lys-D-Ala (Ac)2-L-Lys-D-Ala C13H22N3O5 300 ModelSEED -1 1 0 null 0 -174.01 2.02603 16:3.45;5:15.8;18:15.63;4:15.01 4:-4.04;5:-4.63;18:-0.39 null null null CC(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])C)CCCCNC(=O)C GREPICCJTJBJKO-KCJUWKMLSA-M 269 InChI=1S/C13H23N3O5/c1-8(13(20)21)15-12(19)11(16-10(3)18)6-4-5-7-14-9(2)17/h8,11H,4-7H2,1-3H3,(H,14,17)(H,15,19)(H,16,18)(H,20,21)/p-1/t8-,11+/m1/s1 C02487 cpd01636 MNXM4198 (R)-2-Ethylmalate (R)-2-Ethylmalate C6H8O5 160 ModelSEED -2 1 0 null 0 -200.99 0.443487 5:13.87;7:3.5;10:5.45 5:-3.92 null null null CCC(C(=O)[O-])(CC(=O)[O-])O YVYGHRNLPUMVBU-ZCFIWIBFSA-L HMDB59758 15583;10971;18648;308;57423;89897 InChI=1S/C6H10O5/c1-2-6(11,5(9)10)3-4(7)8/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2/t6-/m1/s1 C02488 CPD-620 cpd01637 MNXM4237 1-Methyladenosine 1-Methyladenosine C11H15N5O4 281 ModelSEED 0 1 0 null 0 -37.75 3.94867 18:14.16;20:14.95;14:12.87 6:6.42;18:-3.51;14:-3.66;9:-3.49;16:2.21;20:-2.9 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncn(c2=N)C GFYLSDSUCHVORB-IOSLPCCCSA-N HMDB03331 16020;11266;19061;643 InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1 C02494 1-METHYLADENOSINE cpd01638 MNXM3151 2'-Hydroxydaidzein 2'-Hydroxydaidzein C15H10O5 270 ModelSEED 0 1 0 null 0 -108.04 2.33062 20:8.25;17:10.18;19:7.39 19:-6.99;20:-6.17;17:-6.04;8:-7.78 null null null Oc1ccc(c(c1)O)c1coc2c(c1=O)ccc(c2)[O-] ZCTNPCRBEWXCGP-UHFFFAOYSA-M HMDB29372 27479;11399;19266;841;77800 InChI=1S/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H/p-1 C02495 2-HYDROXYDAIDZEIN cpd01639 MNXM34532 2,4-Dinitrophenol 2,4-Dinitrophenol C6H3N2O5 183 ModelSEED -1 1 0 null 0 10000000 10000000 7:4.04 7:-7.8 null null null O=N(=O)c1ccc(c(c1)N(=O)=O)[O-] UFBJCMHMOXMLKC-UHFFFAOYSA-M 42017;42013;918;84561 InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H/p-1 C02496 CPD-8179 cpd01640 MNXM3935 2-Butyne-1,4-diol 2-Butyne-1,4-diol C4H6O2 86 ModelSEED 0 1 0 null 0 3.44 4.65015 5:13.93;6:14.63 6:-3.14;5:-3.14 null null null OCC#CCO DLDJFQGPPSQZKI-UHFFFAOYSA-N 16413;1028;11532;19486 InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2 C02497 2-BUTYNE-14-DIOL cpd01641 MNXM4288 2-Ethyl-1-hexanol 2-Ethyl-1-hexanol C8H18O 130 ModelSEED 0 1 0 null 0 -35.62 0.528706 7:17.7 7:-1.62 null null null CCCC[CH](CO)CC YIWUKEYIRIRTPP-UHFFFAOYSA-N HMDB31231 16011;1093;11574;19574 InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3 C02498 2-ETHYLHEXAN-1-OL cpd01642 MNXM2216 2-Biphenylol 2-Biphenylol C12H10O 170 ModelSEED 0 1 0 null 0 23.72 1.59087 10:9.69 10:-5.58 null null null Oc1ccccc1c1ccccc1 LLEMOWNGBBNAJR-UHFFFAOYSA-N HMDB32582 17043;1146;11591;19629 InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H C02499 CPD-946 cpd01644 MNXM162276 2hmc 2-Hydroxymuconate C6H4O5 156 ModelSEED -2 1 0 null 0 -161.52 1.07398 10:4.23;5:11.75;7:3.26 5:-6.21 null null null [O-]C(=O)C/C=C/C(=O)C(=O)[O-] JBEBGTMCZIGUTK-TZFCGSKZSA-L 28080;1167;19652;53146;64016;64037 InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/p-2/b3-1+,4-2- C02501 2hmc CPD-13339 cpd01645 MNXM4092 2-Pyridone 2-Pyridone C5H5NO 95 ModelSEED 0 1 0 null 0 6.26 1.40093 4:11.7 4:-6.58;3:2.43 null null null O=c1cccc[nH]1 UBQKCCHYAOITMY-UHFFFAOYSA-N HMDB13751 16540;11601;1172;19658 InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) C02502 2-HYDROXYPYRIDINE cpd01646 MNXM985 3c3hmp 2-Isopropylmalate C7H10O5 174 ModelSEED -2 1 0 null 0 -201.18 0.482292 8:3.63;12:13.67;10:5.57 12:-4.01 null null null [O-]C(=O)C[C@@](C(=O)[O-])(C(C)C)O BITYXLXUCSKTJS-ZETCQYMHSA-L HMDB00402 1178;35128 InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/p-2/t7-/m0/s1 C02504 3c3hmp 3-CARBOXY-3-HYDROXY-ISOCAPROATE cpd01647 MNXM2073 pad 2-Phenylacetamide C8H9NO 135 ModelSEED 0 1 0 null 0 -7.44 0.934261 9:16.5 9:-0.85 null null null NC(=O)Cc1ccccc1 LSBDFXRDZJMBSC-UHFFFAOYSA-N HMDB10715 16562;11647;1264;19762;25974 InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10) C02505 pad CPD-238 cpd01648 MNXM35890 3',5'-Cyclic dGMP 3',5'-Cyclic dGMP C10H11N5O6P 328 ModelSEED -1 1 0 null 0 -202.48 3.56954 14:10.16;21:1.82 9:2.92;6:-1.09;14:-4.25;16:-8.34;8:-4.39 null null null Nc1[nH]c(=O)c2c(n1)n(cn2)[C@@H]1O[C@H]2[C@H](C1)OP(=O)(OC2)[O-] 27682;1330;19832 C02507 cpd01649 MNXM4806 3'-Ribonucleotide 3'-Ribonucleotide C5H9O7PR 213 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)* 13197;37009;1351;1355;1356;1360;19858;36997 C02508 cpd01650 MNXM4324 3-(ADP)-glycerate 3-(ADP)-glycerate C13H16N5O13P2 512 ModelSEED -3 1 0 null 0 -563.75 3.08558 22:2.51;31:13.73;14:12.94;26:1.79;32:3.42 31:-3.96;14:-3.66;15:4.08;9:-3.48;6:-9.18 null null null [O-]C(=O)[CH](COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[O-])O APVQTUURIRQYIT-NRJACJQQSA-K 16515;11733;1434;19937;57800 InChI=1S/C13H19N5O13P2/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(21)8(20)6(30-12)2-29-33(26,27)31-32(24,25)28-1-5(19)13(22)23/h3-6,8-9,12,19-21H,1-2H2,(H,22,23)(H,24,25)(H,26,27)(H2,14,15,16)/p-3/t5?,6-,8-,9-,12-/m1/s1 C02509 3-ADPGLYCERATE cpd01651 MNXM1014 L-3-Cyanoalanine L-3-Cyanoalanine C4H6N2O2 114 ModelSEED 0 1 0 null 0 -73.15 4.92949 6:1.36 4:7.23 null null null [O-]C(=O)[C@@H]([NH3+])CC#N BXRLWGXPSRYJDZ-VKHMYHEASA-N HMDB60245 16934;11772;11773;13061;1477;19989;57954;77860 InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 C02512 HC00955 CPD-603 cpd01652 MNXM2610 3-Dehydroecdysone 3-Dehydroecdysone C27H42O6 462 ModelSEED 0 1 0 null 0 -178.03 9.45945 33:15.47;4:18.26;25:13.33;20:16.35;27:14.83;7:13.91 33:-2.63;25:-3.42;18:-6.03;7:-3.36;27:-2.83 null null null O[C@@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[CH]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)C(=O)C2)O)C)CCC(O)(C)C GDSSFVCRVUQMRG-OSCDMYCUSA-N 17058;11780;1486;19996 InChI=1S/C27H42O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,23,28,31-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,23-,25+,26+,27+/m0/s1 C02513 CPD-331 cpd01653 MNXM162338 3-Fumarylpyruvate 3-Fumarylpyruvate C7H4O6 184 ModelSEED -2 1 0 null 0 -196.42 0.827489 1:9.45;12:3.31;9:2.5 5:-7.19 null null null O=C(CC(=O)C(=O)[O-])/C=C/C(=O)[O-] AZCFLHZUFANAOR-OWOJBTEDSA-L HMDB60371 1506;16854;11796;20024;47940;47941 InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/p-2/b2-1+ C02514 fumpyr CPD-277 cpd01654 MNXM666 3-Iodo-L-tyrosine 3-Iodo-L-tyrosine C9H10INO3 307 ModelSEED 0 1 0 null 0 -71.91 1.65787 6:8.34;13:1.54 6:-6.46;12:9.5 null null null [O-]C(=O)[C@H](Cc1ccc(c(c1)I)O)[NH3+] UQTZMGFTRHFAAM-ZETCQYMHSA-N HMDB00021 351639 27847;1562;20089;43609;59898 InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 C02515 CPD-12288 cpd01655 MNXM2079 3-Nitropropanoate 3-Nitropropanoate C3H4NO4 118 ModelSEED -1 1 0 null 0 10000000 10000000 5:8.91;3:3.3 null null null [O-]C(=O)C/C=N(\O)/[O-] DCSLGQYKPBZRHI-UHFFFAOYSA-M HMDB34259 136067;16348;10434;11864;1611;20145;22852;28336;39918;16775;11751;1673;19955;57892;59899 InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h2H,1H2,(H,5,6)(H,7,8)/p-1 C03071;C05669 CPD-321;CPD-8147 cpd01656 MNXM36760 3-Oxohexobarbital 3-Oxohexobarbital C12H14N2O4 250 ModelSEED 0 1 0 null 0 10000000 10000000 8:-7.61 null null null O=C1N(C)C(=O)C(C(=O)[N+]1=O)(C)C1=CCCCC1 QRBUUDMCIOVDKY-UHFFFAOYSA-N 1643 InChI=1S/C12H15N2O4/c1-12(8-6-4-3-5-7-8)9(15)13(2)11(17)14(18)10(12)16/h6H,3-5,7H2,1-2H3/q+1 C02517 cpd01657 MNXM159166 4-Aminosalicylate 4-Aminosalicylate C7H6NO3 152 ModelSEED -1 1 0 null 0 -88.47 1.12185 8:3.68;6:13.22 11:2.19;6:-6.31 null null null Nc1ccc(c(c1)O)C(=O)[O-] WUBBRNOQWQTFEX-UHFFFAOYSA-M HMDB14378 27565;1789;20320;41152 InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)/p-1 C02518 CPD-8817 cpd01658 MNXM3183 4-Anisic acid 4-Anisic acid C8H7O3 151 ModelSEED -1 1 0 null 0 -77.88 0.981206 7:4.37 10:-6.36 null null null COc1ccc(cc1)C(=O)[O-] ZEYHEAKUIGZSGI-UHFFFAOYSA-M HMDB01101 16639;12019;20437;40813;1889;40807 InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/p-1 C02519 CPD-1076 cpd01659 MNXM80910 5'-Ribonucleotide 5'-Ribonucleotide C5H9O7PR 213 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-] 17188;14676;25607;7439;7653;7654;37015;58043;85513 C00171;C02520 5-Phosphomononucleotides;Nucleoside-Monophosphates cpd01660 MNXM48590 Isorhodeose Isorhodeose C6H12O5 164 ModelSEED 0 1 0 null 0 -182.05 1.49863 11:11.61;4:15.08;8:13.94;6:13.05 6:-3.47;8:-3.73;4:-3.51;11:-4.26;9:-4 null null null O[C@@H]1[C@@H](C)O[CH]([C@@H]([C@H]1O)O)O PNNNRSAQSRJVSB-JGWLITMVSA-N 28140;20713;2180 InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5-,6-/m1/s1 C02522 6-DEOXY-D-GLUCOSE cpd01661 MNXM1143 3-Phenylcatechol 3-Phenylcatechol C12H10O2 186 ModelSEED 0 1 0 null 0 -15.76 1.70924 8:8.56;13:12.34 8:-6.39;13:-6.3 null null null Oc1c(O)cccc1c1ccccc1 YKOQAAJBYBTSBS-UHFFFAOYSA-N 16205;11428;13910;19321;3114;41216 InChI=1S/C12H10O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,13-14H C02526 BIPHENYL-23-DIOL cpd01662 MNXM2105 butpi Butanoylphosphate C4H7O5P 167 ModelSEED -2 1 0 null 0 -298.41 0.315971 3:0.72;4:5.75 8:-7.42 null null null CCCC(=O)OP(=O)([O-])[O-] JSHMCUNOMIZJDJ-UHFFFAOYSA-L 17260;13925;13927;22952;3236;58079 InChI=1S/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)/p-2 C02527 butpi BUTYRYL-P cpd01663 MNXM1183 CDCA Chenodeoxycholate C24H39O4 391 ModelSEED -1 1 0 null 0 -126.15 7.14105 26:18.3;27:4.6 26:-1.43;14:-0.54 null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)[O-])C)C)O)C RUDATBOHQWOJDD-BSWAIDMHSA-M HMDB00518 194096 16755;23094;3588;3593;36234;13960;23093;57884 InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 C02528 C02528 CPD-15189 cpd01664 MNXM777 Cholesterol ester Cholesterol ester C28H45O2R 414 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)*)C)C 163579;171076;8876704 17002;13983;23205;3660 C02530 xolest2_cho;xolest_cho Cholesterol-esters cpd01665 MNXM4752 pser-D D-O-Phosphoserine C3H6NO6P 184 ModelSEED -2 1 0 null 0 -336.65 0.327316 3:1.48;4:6.89;10:2.22 9:8.65 null null null [O-]C(=O)[C@@H](COP(=O)([O-])[O-])[NH3+] BZQFBWGGLXLEPQ-UWTATZPHSA-L 37713;21964;4218;58680 InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/t2-/m1/s1 C02532 pser__D CPD-3722 cpd01666 MNXM3755 Dehydrovomifoliol Dehydrovomifoliol C13H18O3 222 ModelSEED 0 1 0 null 0 -54.42 1.33109 5:13.32;11:18.19;9:18.97 14:-5.58;16:-6.31;5:-3.53 null null null CC(=O)/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C JJRYPZMXNLLZFH-URWSZGRFSA-N HMDB36819 18429;11088;18465;70;4372 InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m1/s1 C02533;C04223 cpd01667 MNXM6253 Dimethyl selenide Dimethyl selenide C2H6Se 109 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[Se]C RVIXKDRPFPUUOO-UHFFFAOYSA-N HMDB33212 5357673 4610 InChI=1S/C2H6Se/c1-3-2/h1-2H3 C02535 CPD-12005 cpd01668 MNXM2462 17alpha-Estradiol 17alpha-Estradiol C18H24O2 272 ModelSEED 0 1 0 null 0 -23.54 4.32598 14:19.38;20:10.33 20:-5.45;14:-0.88 null null null Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2O)C VOXZDWNPVJITMN-SFFUCWETSA-N HMDB00429 17160;14217;23961;4862 InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1 C02537 CPD-351 cpd01669 MNXM1230 Estrone 3-sulfate Estrone 3-sulfate C18H21O5S 349 ModelSEED -1 1 0 null 0 -131.48 4.37908 22:-1.75;15:19.96 18:-7.48 null null null O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OS(=O)(=O)[O-] JKKFKPJIXZFSSB-CBZIJGRNSA-M HMDB01425 176501 17474;14221;23972;4871;60050 InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/p-1/t14-,15-,16+,18+/m1/s1 C02538 ESTRONE-SULFATE cpd01670 MNXM105105 Fenprofen calcium Fenprofen calcium C30H26O6 482 ModelSEED -2 1 0 null 0 -11.14 3.97898 17:3.96 3:-8.71 null null null [O-]C(=O)[CH](c1cccc(c1)Oc1ccccc1)C.[O-]C(=O)[CH](c1cccc(c1)Oc1ccccc1)C.[Ca] InChI=1S/C30H28O6.Ca/c2*1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13;/h2*2-11H,1H3,(H,16,17);/q;;+2 cpd01671 MNXM55313 Glycerone sulfate Glycerone sulfate C3H5O6S 169 ModelSEED -1 1 0 null 0 -222.66 0.752539 6:15.5;3:-2.22;10:13.95 10:-3.23;9:-8.46 null null null OCC(=O)COS(=O)(=O)[O-] ZHFQGMZFDJMJMH-UHFFFAOYSA-M 27894;24357;5455 InChI=1S/C3H6O6S/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H,6,7,8)/p-1 C02543 cpd01672 MNXM34647 2-(2-Aminoethyl)indole 2-(2-Aminoethyl)indole C10H13N2 161 ModelSEED 1 1 0 null 0 54.64 1.57496 5:16.35 3:-2;12:9.88 null null null [NH3+]CCc1cc2c([nH]1)cccc2 WRAUXDQDRDJTKM-UHFFFAOYSA-O 28437;19407;962 InChI=1S/C10H12N2/c11-6-5-9-7-8-3-1-2-4-10(8)12-9/h1-4,7,12H,5-6,11H2/p+1 C02548 cpd01673 MNXM4630 Kievitone hydrate Kievitone hydrate C20H22O7 374 ModelSEED 0 1 0 null 0 -189.71 2.63657 27:8.76;7:16.64;10:11.72;26:10.77;15:7.52;24:15.35 24:-2.63;27:-6.08;26:-6.02;6:-6.68;10:-3.76;15:-7.03 null null null Oc1ccc(c(c1)O)[CH]1COc2c(C1=O)c(O)cc(c2CCC(O)(C)C)O QISUKJAAXYVLMA-UHFFFAOYSA-N HMDB38111 17529;14494;24985;6136 InChI=1S/C20H22O7/c1-20(2,26)6-5-12-15(23)8-16(24)17-18(25)13(9-27-19(12)17)11-4-3-10(21)7-14(11)22/h3-4,7-8,13,21-24,26H,5-6,9H2,1-2H3 C02549 CPD-34 cpd01674 MNXM4805 Luciferyl sulfate Luciferyl sulfate C26H20N3O5S 486 ModelSEED -1 1 0 null 0 -8.64 3.46532 35:9.5;17:-2.31 35:-5.52;10:-5.86;6:-0.16 null null null Oc1ccc(cc1)c1nc(Cc2ccccc2)c2n(c1)c(OS(=O)(=O)[O-])c(n2)Cc1ccccc1 FWTNBXHOBWPZGV-UHFFFAOYSA-M 17706;14533;25079;6558;58242 InChI=1S/C26H21N3O5S/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)34-35(31,32)33)16-19-9-5-2-6-10-19/h1-14,17,30H,15-16H2,(H,31,32,33)/p-1 C02555 LUCIFERYL-SULFATE cpd01675 MNXM162263 Methylmalonyl-CoA Methylmalonyl-CoA C25H36N7O19P3S 863 ModelSEED -4 1 0 null 0 -863.85 3.54606 30:2.6;26:2.01;21:1.46;54:3.6;22:6.72 17:4.19;9:-3.48;8:-9.18 null null null O=C(NCCSC(=O)[CH](C(=O)[O-])C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O MZFOKIKEPGUZEN-FBMOWMAESA-I HMDB01269 16625;14604;19683;6882;59916 InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t12?,13-,16-,17-,18+,22-/m1/s1 C02557 cpd01676 MNXM7574 N-Acetylarylamine N-Acetylarylamine C8H9NO 135 ModelSEED 0 1 0 null 0 -4.25 1.01621 4:13.53 4:-0.5 null null null CC(=O)Nc1ccccc1 FZERHIULMFGESH-UHFFFAOYSA-N HMDB01250 28884;22164;7331 InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) C07565 N-ACETYLARYLAMINE cpd01677 MNXM4712 N-Acetylimidazole N-Acetylimidazole C5H6N2O 110 ModelSEED 0 1 0 null 0 3.35 1.32696 8:2.87 null null null CC(=O)n1cncc1 VIHYIVKEECZGOU-UHFFFAOYSA-N 16984;12467;21611;7204 InChI=1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3 C02560 CPD-434 cpd01678 MNXM4728 N-Feruloylglycine N-Feruloylglycine C12H12NO5 250 ModelSEED -1 1 0 null 0 -127.16 1.47092 11:9.89;17:2.81;13:15.55 9:-6.6;11:-5.09;13:-3.31 null null null COc1cc(/C=C/C(=O)NCC(=O)[O-])ccc1O CLGNQAIRBLDHIN-HWKANZROSA-M HMDB59747 17691;12499;21700;7271;58236 InChI=1S/C12H13NO5/c1-18-10-6-8(2-4-9(10)14)3-5-11(15)13-7-12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/p-1/b5-3+ C02564 N-FERULOYLGLYCINE cpd01679 MNXM1762 N-Methylhydantoin N-Methylhydantoin C4H6N2O2 114 ModelSEED 0 1 0 null 0 -60.99 1.24983 3:9.34;5:15.57 2:-3.1;3:-5.77 null null null [O-]c1[nH+]c(n(c1)C)[O-] RHYBFKMFHLPQPH-UHFFFAOYSA-N HMDB03646 16354;12520;12521;21769;7318 InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8) C02565 N-METHYLHYDANTOIN cpd01680 MNXM600 N1sprm N1-Acetylspermine C12H31N4O 247 ModelSEED 3 1 0 null 0 -14 2.11658 11:16.3 17:8.44;3:10.31;8:10.97;11:-1.01 null null null [NH3+]CCC[NH2+]CCCC[NH2+]CCCNC(=O)C GUNURVWAJRRUAV-UHFFFAOYSA-Q HMDB01186;HMDB62644 141323;353575 17312;12626;21799;7357;58101 InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)/p+3 C02567 N1sprm N1-ACETYLSPERMINE cpd01681 MNXM1580 Neryl diphosphate Neryl diphosphate C10H18O7P2 312 ModelSEED -2 1 0 null 0 -411.09 1.03522 11:7.12;10:1.72;5:2.5 null null null C/C(=C/COP(=O)(OP(=O)(O)[O-])[O-])/CCC=C(C)C GVVPGTZRZFNKDS-YFHOEESVSA-K 16172;14642;25504;7527;57665 InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/b10-7- C02569 CPD-461 cpd01682 MNXM1028 acrn O-Acetylcarnitine C9H17NO4 203 ModelSEED 0 1 0 null 0 -103.28 2.03952 11:4.09 14:-7.02 null null null [O-]C(=O)C[C@H](C[N+](C)(C)C)OC(=O)C RDHQFKQIGNGIED-MRVPVSSYSA-N HMDB00201;HMDB00456;HMDB00515 390287 15960;12711;21936;7669;57589;73024 InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1 C02571 acrn O-ACETYLCARNITINE cpd01683 MNXM166225 O-Feruloylquinate O-Feruloylquinate C17H19O9 367 ModelSEED -1 1 0 null 0 -268.33 1.73024 16:3.39;6:14.14;25:9.87;8:14.72;14:13.51 8:-3.15;6:-3.15;12:-7.05;24:-6.4;14:-3.9;25:-5.09 null null null COc1cc(/C=C/C(=O)O[C@@H]2C[C@@](O)(C[C@H]([C@H]2O)O)C(=O)[O-])ccc1O RAGZUCNPTLULOL-KJJWLSQTSA-M 86388 InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/p-1/b5-3+/t11-,13-,15-,17+/m1/s1 C02572 CPD-416 cpd01684 MNXM4753 O-Phosphoviomycin O-Phosphoviomycin C25H45N13O13P 766 ModelSEED 1 1 0 null 0 10000000 10000000 48:1.79;5:15.27;49:6.78;18:11.65 5:-4.42;18:-5.16;4:-1.84;14:9.63;52:10.31;45:9.08 null null null [NH3+]CCC[C@@H](CC(=O)N[C@H]1CNC(=O)[C@@H](NC(=O)/C(=C/NC(=O)N)/NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)COP(=O)([O-])[O-])CO)[C@H]1C[C@H](O)NC(=[NH2+])N1)[NH3+] KFNFRHMHJQINPB-GHXCTMGLSA-O 17800;12722;21971;7700;60080 InChI=1S/C25H44N13O13P/c26-3-1-2-10(27)4-16(40)32-12-6-30-23(46)18(11-5-17(41)37-24(28)36-11)38-20(43)13(7-31-25(29)47)33-21(44)14(8-39)34-22(45)15(35-19(12)42)9-51-52(48,49)50/h7,10-12,14-15,17-18,39,41H,1-6,8-9,26-27H2,(H,30,46)(H,32,40)(H,33,44)(H,34,45)(H,35,42)(H,38,43)(H3,28,36,37)(H3,29,31,47)(H2,48,49,50)/p+1/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1 C02574 VIOMYCIN-P cpd01685 MNXM2853 PCP PCP C6Cl5O 263 ModelSEED -1 1 0 null 0 -20.32 3.29835 4:5.88 4:-7.55 null null null Clc1c([O-])c(Cl)c(c(c1Cl)Cl)Cl IZUPBVBPLAPZRR-UHFFFAOYSA-M HMDB41974 17642;14745;25871;49821;7971;58217 InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H/p-1 C02575 PENTACHLOROPHENOL cpd01686 MNXM2149 Perillaldehyde Perillaldehyde C10H14O 150 ModelSEED 0 1 0 null 0 21.51 1.07777 11:-4.33 null null null O=CC1=CC[CH](CC1)C(=C)C RUMOYJJNUMEFDD-UHFFFAOYSA-N HMDB03647;HMDB06315 15421;14773;25938;8023 InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3 C02576 CPD-1084 cpd01687 MNXM74942 Phenoxyacetyl-CoA Phenoxyacetyl-CoA C29H39N7O18P3S 898 ModelSEED -3 1 0 null 0 -772.16 3.6471 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=C(NCCSC(=O)COc1ccccc1)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O SBPBPUFWNOBPMN-CECATXLMSA-J 28964;25971;8076 InChI=1S/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-58-20(38)13-49-17-6-4-3-5-7-17)14-51-57(47,48)54-56(45,46)50-12-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t18-,22-,23-,24+,28-/m1/s1 C02577 cpd01688 MNXM75003 Phenylgalactoside Phenylgalactoside C12H16O6 256 ModelSEED 0 1 0 null 0 -168.38 1.73501 15:15.2;14:13.53;6:12.65;10:14.6 6:-3.74;10:-3.51;14:-3.49;3:-4.11;4:-8.42;15:-2.9 null null null OC[C@H]1O[C@@H](Oc2ccccc2)[C@@H]([C@H]([C@H]1O)O)O NEZJDVYDSZTRFS-YBXAARCKSA-N 8098 InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9+,10+,11-,12-/m1/s1 C02578 cpd01689 MNXM78197 Propionylagmatine Propionylagmatine C8H19N4O 187 ModelSEED 1 1 0 null 0 -22.11 1.85815 2:16.19 13:12.25;10:-0.95;2:-0.25 null null null CCC(=O)NCCCCNC(=[NH2+])N WVTOFVPEEGNUHR-UHFFFAOYSA-O 8480 InChI=1S/C8H18N4O/c1-2-7(13)11-5-3-4-6-12-8(9)10/h2-6H2,1H3,(H,11,13)(H4,9,10,12)/p+1 C02581 cpd01690 MNXM79979 Pyrimidodiazepine Pyrimidodiazepine C9H11N5O2 221 ModelSEED 0 1 0 null 0 4.88 2.67228 10:10.62;15:18.69 7:-2.35;8:3.61;10:-4.25;13:-6.3 null null null CC(=O)C1=Nc2c(NCC1)nc([nH]c2=O)N 39306 cpd01691 MNXM918 Retinol palmitate Retinol palmitate C36H60O2 524 ModelSEED 0 1 0 null 0 56.13 3.02129 24:-7.04 null null null CCCCCCCCCCCCCCCC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C VYGQUTWHTHXGQB-FFHKNEKCSA-N HMDB03648 2534407;975591 15040;17616;12784;26542;8819 InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+ C02588 retpalm CHOCOLA_A cpd01692 MNXM7787 Steroid O-sulfate Steroid O-sulfate C18H23O4S 335 ModelSEED -1 1 0 null 0 -98.2 4.45917 21:-1.75 null null null [O-]S(=O)(=O)Oc1ccc2c(c1)CC[CH]1[CH]2CCC2([CH]1CCC2)C 16158;15110;26760;9264 C02590 STEROID-O-SULFATE cpd01693 MNXM1004 suc6p 6-Phosphosucrose C12H21O14P 421 ModelSEED -2 1 0 null 0 -590.15 2.73054 26:6.77;10:13.84;23:13.38;25:1.78;17:12.81;9:12.27 10:-3.34;17:-3.74;21:-3.51;23:-3.49;9:-3.85;14:-3.52 null null null OC[C@H]1O[C@H](O[C@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)COP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)O)O PJTTXANTBQDXME-UGDNZRGBSA-L 131603;16308;15129;15130;26813;9315;57723;91002 InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 C02591;C16688 suc6p CPD-15716;SUCROSE-6P cpd01694 MNXM2868 TLCA Taurolithocholate C26H44NO5S 482 ModelSEED -1 1 0 null 0 -155.923 7.26591 25:18.3;26:15.51;31:-0.94 26:-0.29;25:-1.54 null null null O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCS(=O)(=O)[O-])C)C)C QBYUNVOYXHFVKC-GBURMNQMSA-M 176565 17179;15199;26857;36259;26859;9411 InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/p-1/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 C02592 HC02192 TAUROLITHOCHOLATE cpd01695 MNXM224 tdcoa Myristoyl-CoA C35H58N7O17P3S 974 ModelSEED -4 1 0 null 0 -766.39 3.83564 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O DUAFKXOFBZQTQE-QSGBVPJFSA-J HMDB01521;HMDB06517 77272 15532;14637;15218;26898;52969;9475;57385 InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/t24-,28-,29-,30+,34-/m1/s1 C02593 tdcoa TETRADECANOYL-COA cpd01696 MNXM86969 Thien-2-ylacetate Thien-2-ylacetate C6H5O2S 141 ModelSEED -1 1 0 null 0 -45.63 1.23979 8:4 3:-8.1 null null null [O-]C(=O)Cc1cccs1 SMJRBWINMFUUDS-UHFFFAOYSA-M 32403;45807;45803;9540 InChI=1S/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)/p-1 C02595 cpd01697 MNXM30553 Tolylacetonitrile Tolylacetonitrile C9H9N 131 ModelSEED 0 1 0 null 0 41.09 4.99521 4:14.4 null null null N#CCc1ccccc1C WMGVPDQNPUQRND-UHFFFAOYSA-N 27982;27025;9628 InChI=1S/C9H9N/c1-8-4-2-3-5-9(8)6-7-10/h2-5H,6H2,1H3 C02596 cpd01698 MNXM41341 alpha-L-Arabinose alpha-L-Arabinose C5H10O5 150 ModelSEED 0 1 0 null 0 -180.06 1.36935 8:14.07;10:11.62;4:15.14;6:13.13 6:-3.73;4:-3.51;10:-4.26;8:-3.37;9:-3.9 null null null O[C@H]1CO[C@H]([C@@H]([C@H]1O)O)O SRBFZHDQGSBBOR-QMKXCQHVSA-N 46987;10420;40820 InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m0/s1 C02604 ARABINOSE cpd01699 MNXM4193 (E,E)-Piperoyl-CoA (E,E)-Piperoyl-CoA C33H41N7O19P3S 964 ModelSEED -3 1 0 null 0 -776.91 4.73841 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=C(NCCSC(=O)/C=C/C=C/c1ccc2c(c1)OCO2)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O GEVZCNXLEOONCV-TZKXQVKESA-J 15464;10958;18632;281;57325 InChI=1S/C33H44N7O19P3S/c1-33(2,28(44)31(45)36-10-9-23(41)35-11-12-63-24(42)6-4-3-5-19-7-8-20-21(13-19)54-18-53-20)15-56-62(51,52)59-61(49,50)55-14-22-27(58-60(46,47)48)26(43)32(57-22)40-17-39-25-29(34)37-16-38-30(25)40/h3-8,13,16-17,22,26-28,32,43-44H,9-12,14-15,18H2,1-2H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b5-3+,6-4+/t22-,26-,27-,28+,32-/m1/s1 C02611 EE-PIPEROYL-COA cpd01700 MNXM1421 D-Citramalate D-Citramalate C5H6O5 146 ModelSEED -2 1 0 null 0 -202.61 0.416598 1:5.3;6:3.35;10:14.11 10:-3.82 null null null [O-]C(=O)C[C@](C(=O)[O-])(O)C XFTRTWQBIOMVPK-RXMQYKEDSA-L 15586;18563;315;30934;10977;18562 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2/t5-/m1/s1 C02612 CPD-31 cpd01701 MNXM1236 S-Citramalate S-Citramalate C5H6O5 146 ModelSEED -2 1 0 null 0 -202.61 0.416598 1:5.3;6:3.35;10:14.11 10:-3.82 null null null [O-]C(=O)C[C@@](C(=O)[O-])(O)C XFTRTWQBIOMVPK-YFKPBYRVSA-L 29003;15585;18570;18776;385;415;30936;10889;11039;18569;18775;30937 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2/t5-/m0/s1 C02614 S-CITRAMALATE cpd01702 MNXM31853 (S)-Mandelonitrile (S)-Mandelonitrile C8H7NO 133 ModelSEED 0 1 0 null 0 4.68 4.98592 6:11.9;2:19.67 6:-4.15 null null null O[C@@H](c1ccccc1)C#N NNICRUQPODTGRU-MRVPVSSYSA-N 36941;18491;425;44103 InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1 C02615 CPD-12701 cpd01703 MNXM6029 1,4-Naphthoquinone 1,4-Naphthoquinone C10H6O2 158 ModelSEED 0 1 0 null 0 -16.22 1.84458 7:12.37 8:-7.11;11:-9.04 null null null O=C1C=CC(=O)c2c1cccc2 FRASJONUBLZVQX-UHFFFAOYSA-N 27418;18938;542 InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H C02617 CPD0-954 cpd01704 MNXM165535 13-Hydroxylupinine 13-Hydroxylupinine C15H24N2O2 264 ModelSEED 0 1 0 null 0 10000000 10000000 19:15.19 5:8.15;8:0.14;19:-2.71 null null null O[C@H]1CC[NH+]2[C@@H](C1)[C@@H]1C[C@H](C2)[C@@H]2N(C1)C(=O)CCC2 JVYKIBAJVKEZSQ-LFGDDXOXSA-O InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/p+1/t10?,11?,12-,13+,14-/m0/s1 cpd01705 MNXM9755 2,3-Dimethylmalate 2,3-Dimethylmalate C6H8O5 160 ModelSEED -2 1 0 null 0 -202.8 0.474233 5:13.87;8:3.5;10:5.4 5:-3.92 null null null [O-]C(=O)[C@H](C(C(=O)[O-])(O)C)C WTIIULQJLZEHGZ-AWFVSMACSA-L 15582;10857;183;18543;15590;11430;19323;889;57422 InChI=1S/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)/p-2/t3-,6-/m1/s1 C03652 CPD-61 cpd01706 MNXM2600 2,4-Dichlorophenol 2,4-Dichlorophenol C6H4Cl2O 162 ModelSEED 0 1 0 null 0 -20.62 1.33844 6:8.24 6:-6.23 null null null Clc1ccc(c(c1)Cl)O HFZWRUODUSTPEG-UHFFFAOYSA-N HMDB04811 16738;11440;19350;909 InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H C02625 24-DICHLOROPHENOL cpd01707 MNXM6702 2-Deoxystreptamine 2-Deoxystreptamine C6H16N2O3 164 ModelSEED 2 1 0 null 0 -109.62 1.23449 4:14.17;6:13.17;8:15.19 4:-3.47;10:9.45;8:-3.33;6:-3.33;11:7.7 null null null O[C@@H]1[C@@H]([NH3+])C[C@H]([C@@H]([C@H]1O)O)[NH3+] DTFAJAKTSMLKAT-JDCCYXBGSA-P 28295;1087;19570;41702;65069;39871;72447 InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/p+2/t2-,3+,4+,5-,6- C02627 CPD-10151 cpd01708 MNXM35039 2-Deoxystreptidine 2-Deoxystreptidine C8H20N6O3 248 ModelSEED 2 1 0 null 0 -85.84 3.25054 11:13.31;7:14.66 11:-3.47;7:-3.34;17:11.52;13:12.1;10:-3.64;4:-2.2 null null null O[C@@H]1[C@H](C[C@H]([C@@H]([C@H]1O)O)NC(=[NH2+])N)NC(=[NH2+])N PYSUDYHJSLFULD-JDCCYXBGSA-P 28248;1091;19571 InChI=1S/C8H18N6O3/c9-7(10)13-2-1-3(14-8(11)12)5(16)6(17)4(2)15/h2-6,15-17H,1H2,(H4,9,10,13)(H4,11,12,14)/p+2/t2-,3+,4+,5-,6- C02628 cpd01709 MNXM1210 2-Hydroxyglutarate 2-Hydroxyglutarate C5H6O5 146 ModelSEED -2 1 0 null 0 -199.38 0.345549 6:3.28;9:4.16;4:14.22 4:-3.71 null null null [O-]C(=O)CC[CH](C(=O)[O-])O HWXBTNAVRSUOJR-UHFFFAOYSA-L HMDB59655 11596;132941;17084;1160;36149 InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2 C02630 2hog 2-HYDROXYGLUTARIC_ACID cpd01710 MNXM1706 2ippm 2-Isopropylmaleate C7H8O4 156 ModelSEED -2 1 0 null 0 -143.02 0.751277 10:6.06;8:2.79 null null null [O-]C(=O)/C=C(\C(=O)[O-])/C(C)C NJMGRJLQRLFQQX-HYXAFXHYSA-L HMDB12241 17275;11604;1179;19668;58085 InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/p-2/b5-3- C02631 2ippm CPD-9451 cpd01711 MNXM2531 Isobutyrate Isobutyrate C4H7O2 87 ModelSEED -1 1 0 null 0 -85.32 0.288538 5:4.87 null null null CC(C(=O)[O-])C KQNPFQTWMSNSAP-UHFFFAOYSA-M HMDB01873;HMDB03151 16135;1212;19710;25337;40653;43397;48944;11627;25334 InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/p-1 C02632 ibt ISOBUTYRATE cpd01712 MNXM2776 20-Hydroxyecdysone 20-Hydroxyecdysone C27H44O7 480 ModelSEED 0 1 0 null 0 -224.05 9.48537 30:15.77;5:13.31;26:14.24;28:14.84;34:15.29;22:13.79 34:-2.63;28:-3.09;30:-3.09;26:-3.2;5:-3.36;22:-3.26 null null null O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[CH]2CC[C@]2([C@@]1(O)CC[C@@H]2C([C@@H](CCC(O)(C)C)O)(O)C)C NKDFYOWSKOHCCO-YPVLXUMRSA-N 16587;11661;1292;19795;49387;57827 InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1 C02633 CPD-276 cpd01713 MNXM3836 3-Chloro-D-alanine 3-Chloro-D-alanine C3H6ClNO2 123 ModelSEED 0 1 0 null 0 -94.35 0.559657 1:1.7 7:8.52 null null null [O-]C(=O)[C@H]([NH3+])CCl ASBJGPTTYPEMLP-UWTATZPHSA-N 17092;11769;1470;19978;47291 InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1 C02634 3-CHLORO-D-ALANINE cpd01714 MNXM2609 3-Chloro-L-alanine 3-Chloro-L-alanine C3H6ClNO2 123 ModelSEED 0 1 0 null 0 -94.35 0.559657 1:1.7 7:8.52 null null null [O-]C(=O)[C@@H]([NH3+])CCl ASBJGPTTYPEMLP-REOHCLBHSA-N 17403;11770;1471;19979;58132 InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1 C02635 CHLORALAN-CPD cpd01715 MNXM1637 3-Dehydrocarnitine 3-Dehydrocarnitine C7H13NO3 159 ModelSEED 0 1 0 null 0 -57.81 1.97671 2:15.48;10:3.94 11:-8.73 null null null O=C(C[N+](C)(C)C)CC(=O)[O-] YNOWULSFLVIUDH-UHFFFAOYSA-N HMDB12154 16758;11779;1485;19995;57885 InChI=1S/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4-5H2,1-3H3 C02636 3-DE-H-CARNITINE cpd01716 MNXM611 3dhsk 3-Dehydroshikimate C7H7O5 171 ModelSEED -1 1 0 null 0 -166.28 0.925211 10:14.96;7:3.21;3:18.49;12:12.71 10:-3.15;11:-8;12:-3.79 null null null [O-]C(=O)[CH]1C[C@@H](O)C(=O)C(=O)C1 SLWWJZMPHJJOPH-PHDIDXHHSA-M 964941 16630;11782;12123;17841;19998;20566;30918;1488;19999;2052;42005 InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/p-1/t5-,6-/m1/s1 C02637 3dhsk 3-DEHYDRO-SHIKIMATE cpd01717 MNXM36446 3-Fluoro-D-alanine 3-Fluoro-D-alanine C3H6FNO2 107 ModelSEED 0 1 0 null 0 10000000 10000000 5:1.95 4:8.28 null null null [O-]C(=O)[C@H]([NH3+])CF UYTSRQMXRROFPU-UWTATZPHSA-N 28065;1502;20018 InChI=1S/C3H6FNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1 C02638 cpd01718 MNXM36610 3-Methoxytropolone 3-Methoxytropolone C8H7O3 151 ModelSEED -1 1 0 null 0 -45.25 1.99157 6:6.41 10:-8.27;6:-6.55;4:-6.44 null null null COc1ccccc(=O)c1O MSUIQNOEASGXHI-UHFFFAOYSA-N 1581 InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(9)8(7)10/h2-5H,1H3,(H,9,10) C02639 cpd01719 MNXM527524 Isoamylamine Isoamylamine C5H14N 88 ModelSEED 1 1 0 null 0 -5.23 0.374412 6:10.2 null null null [NH3+]CCC(C)C BMFVGAAISNGQNM-UHFFFAOYSA-O HMDB31659 43689 InChI=1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3/p+1 C02640 cpd01720 MNXM802 cala 3-Ureidopropanoate C4H7N2O3 131 ModelSEED -1 1 0 null 0 -124.32 0.966829 3:4.23;6:15.09 6:-0.55 null null null [O-]C(=O)CCNC(=O)N JSJWCHRYRHKBBW-UHFFFAOYSA-M HMDB00026;HMDB62812 73588 11892;18261;12495;1671;21690;46352 InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)/p-1 C02642 cala 3-UREIDO-PROPIONATE cpd01721 MNXM37136 4,5-Leukotriene A4 4,5-Leukotriene A4 C20H29O3 317 ModelSEED -1 1 0 null 0 6.45 2.89857 11:4.49 3:-3.16 null null null CCCCC/C=C\C/C=C\C=C\C=C\C[C@H]1O[C@@H]1CCC(=O)[O-] ANXVUHHMAOYZPG-BOCYDZBOSA-M 28367;1748;20275 InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(23-18)16-17-20(21)22/h6-7,9-14,18-19H,2-5,8,15-17H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,12-11+,14-13+/t18-,19-/m1/s1 C02645 cpd01722 MNXM2944 p-Coumaryl alcohol p-Coumaryl alcohol C9H10O2 150 ModelSEED 0 1 0 null 0 -26.98 1.0934 11:15.62;7:9.51 7:-5.95;11:-2.53 null null null OC/C=C/c1ccc(cc1)O PTNLHDGQWUGONS-OWOJBTEDSA-N HMDB03654 28386;1815;20351;64555 InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+ C02646 COUMARYL-ALCOHOL cpd01723 MNXM1895 gdbtal 4-Guanidinobutanal C5H12N3O 130 ModelSEED 1 1 0 null 0 -19.9 1.54764 5:14.7 2:-0.69;9:-7.04;7:12.57 null null null O=CCCCNC(=[NH2+])N VCOFTLCIPLEZKE-UHFFFAOYSA-O 16671;11989;1832;20370;57854 InChI=1S/C5H11N3O/c6-5(7)8-3-1-2-4-9/h4H,1-3H2,(H4,6,7,8)/p+1 C02647 gdbtal CPD-825 cpd01724 MNXM3861 4-Hydroxy-2-butynal 4-Hydroxy-2-butynal C4H4O2 84 ModelSEED 0 1 0 null 0 12.92 4.64544 5:13.84 6:-6.7;5:-3.31 null null null OCC#CC=O QAPQYLWHUDXNHY-UHFFFAOYSA-N 16711;11992;1835;20373 InChI=1S/C4H4O2/c5-3-1-2-4-6/h3,6H,4H2 C02648 4-HYDROXY-2-BUTYNAL cpd01725 MNXM114461 cll_73 5-Dehydroshikimate C7H7O5 171 ModelSEED -1 1 0 null 0 -164.73 0.826568 2:18.91;7:3.92;12:12.7;11:14.63 10:-8.09;11:-3.3;12:-3.79 null null null O=C1CC(=C[C@H]([C@H]1O)O)C(=O)[O-] XNEFHYFPRJBTJF-INEUFUBQSA-M InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4,6,8,10H,2H2,(H,11,12)/p-1/t4-,6-/m1/s1 C02652 cpd01726 MNXM722855 acglc-D 6-Acetyl-D-glucose C8H14O7 222 ModelSEED 0 1 0 null 0 -255.73 1.55939 10:15.07;13:13.92;6:13.03;11:11.61 13:-3.73;10:-3.51;11:-4.26;3:-4.09;6:-3.49;15:-7.05 null null null CC(=O)OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O ILLOJQCWUBEHBA-KEWYIRBNSA-N 17901;12204;20693;2166;62111 InChI=1S/C8H14O7/c1-3(9)14-2-4-5(10)6(11)7(12)8(13)15-4/h4-8,10-13H,2H2,1H3/t4-,5-,6+,7-,8?/m1/s1 C02655 acglc__D CPD-522 cpd01727 MNXM2555 pime Pimelate C7H10O4 158 ModelSEED -2 1 0 null 0 -158.1 0.49194 3:4.05;10:4.81 null null null [O-]C(=O)CCCCCC(=O)[O-] WLJVNTCWHIRURA-UHFFFAOYSA-L HMDB00857 133773;17774;12209;20708;2175;30531;20709;24517;44980;36165 InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/p-2 C02656 pime CPD-205 cpd01728 MNXM2093 6-Methylsalicylate 6-Methylsalicylate C8H7O3 151 ModelSEED -1 1 0 null 0 -94.16 1.07744 8:13.39;9:2.68 8:-6.29 null null null [O-]C(=O)c1c(C)cccc1O HCJMNOSIAGSZBM-UHFFFAOYSA-M 17637;1165;19649;20743;2218;28178;36658;12224;19648 InChI=1S/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)/p-1 C02657 CPD-637 cpd01729 MNXM4439 Aldoxime Aldoxime C2H5NO 59 ModelSEED 0 1 0 null 0 -16.25 3.17363 null null null */C=N/O 22307 C02658 cpd01730 MNXM2066 Acetone cyanhydrin Acetone cyanhydrin C4H7NO 85 ModelSEED 0 1 0 null 0 -32.18 4.93662 5:12.92 5:-3.71 null null null N#CC(O)(C)C MWFMGBPGAXYFAR-UHFFFAOYSA-N HMDB60427 15348;11581;11597;13709;22184;2399;41622 InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3 C02659 2-HYDROXY-2-METHYLPROPANENITRILE cpd01731 MNXM3924 Benzyl thiocyanate Benzyl thiocyanate C8H7NS 149 ModelSEED 0 1 0 null 0 51.49 5.0374 null null null N#CSCc1ccccc1 ABNDFSOIUFLJAH-UHFFFAOYSA-N HMDB34273 16017;13890;22747;3055 InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2 C02660 CPD-65 cpd01732 MNXM3934 Bromochloromethane Bromochloromethane CH2BrCl 129 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCBr JPOXNPPZZKNXOV-UHFFFAOYSA-N 17194;13919;22932;3180 InChI=1S/CH2BrCl/c2-1-3/h1H2 C02661 CPD-614 cpd01733 MNXM858 confald Ferulaldehyde C10H10O3 178 ModelSEED 0 1 0 null 0 -43.88 1.32353 11:15.86;7:9.52 8:-6.8;13:-4.41;7:-5.49 null null null O=C/C=C/c1ccc(c(c1)OC)O DKZBBWMURDFHNE-NSCUHMNNSA-N 16547;14018;23372;3859 InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+ C02666 conialdh CONIFERYL-ALDEHYDE cpd01734 MNXM2655 D-Galactono-1,5-lactone D-Galactono-1,5-lactone C6H10O6 178 ModelSEED 0 1 0 null 0 -216.02 1.27577 8:15.16;12:12.02;10:14.55;6:13.38 10:-3.54;12:-4.08;6:-3.5;8:-2.91;11:-7.45 null null null OC[C@H]1OC(=O)[C@@H]([C@H]([C@H]1O)O)O PHOQVHQSTUBQQK-MGCNEYSASA-N 15945;12933;20950;39544;4134 InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3+,4+,5-/m1/s1 C02669 CPD-14779 cpd01735 MNXM17108 glcurn Glucurone C6H8O6 176 ModelSEED 0 1 0 null 0 -212.38 2.10312 11:11.49;8:13.64;10:12.18 8:-3.74;12:-7.55;11:-4.26;6:-4.12;10:-4.09 null null null O=C[C@@H]([C@H]1OC(=O)[C@H]([C@H]1O)O)O UYUXSRADSPPKRZ-SKNVOMKLSA-N HMDB06355 18268;12976;21018;4181 InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1 C02670 glcurn D-GLUCURONOLACTONE cpd01736 MNXM1920 Deacetoxyvindoline Deacetoxyvindoline C23H30N2O4 398 ModelSEED 0 1 0 null 0 10000000 10000000 18:12.08 7:5.81;25:-8.61;18:-4.08;28:-8;9:0.15 null null null COc1ccc2c(c1)N(C)[C@@H]1[C@@]32CC[NH+]2[C@H]3[C@@](C[C@]1(O)C(=O)OC)(CC)C=CC2 WNKDGPXNFMMOEJ-UCBRCEGISA-O 16957;14098;14128;23563;4442;57965 InChI=1S/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(28-3)13-17(16)24(2)19(22)23(27,14-21)20(26)29-4/h6-9,13,18-19,27H,5,10-12,14H2,1-4H3/p+1/t18-,19+,21-,22-,23+/m0/s1 C02673 DEACETOXYVINDOLINE cpd01737 MNXM4286 Deoxyribonolactone Deoxyribonolactone C5H8O4 132 ModelSEED 0 1 0 null 0 -139.52 0.968615 8:14.92;6:14.04 8:-2.91;9:-7.08;6:-3.18 null null null OC[C@H]1OC(=O)C[C@@H]1O YIXDEYPPAGPYDP-IUYQGCFVSA-N 17281;11571;14122;23834;4430 InChI=1S/C5H8O4/c6-2-4-3(7)1-5(8)9-4/h3-4,6-7H,1-2H2/t3-,4+/m0/s1 C02674 DEOXYRIBONOLACTONE cpd01738 MNXM3801 Dihydrobiochanin A Dihydrobiochanin A C16H14O5 286 ModelSEED 0 1 0 null 0 -99.16 2.25237 20:11.28;21:7.26;8:15.55 18:-6.12;20:-3.81;17:-8.34;21:-7.03;10:-6.82 null null null COc1ccc(cc1)[CH]1COc2c(C1=O)c(O)cc(c2)O XPZQBSCTDLGDBP-UHFFFAOYSA-N 15712;14143;23731;4554;57480 InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-7,12,17-18H,8H2,1H3 C02675 DIHYDROBIOCHANIN-A cpd01739 MNXM50972 Dimethyl telluride Dimethyl telluride C2H6Te 158 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[Te]C YMUZFVVKDBZHGP-UHFFFAOYSA-N 4613 InChI=1S/C2H6Te/c1-3-2/h1-2H3 C02677 cpd01740 MNXM51465 Dodecanedioic acid Dodecanedioic acid C12H20O4 228 ModelSEED -2 1 0 null 0 -150 0.905631 15:5.25;3:4.65 null null null [O-]C(=O)CCCCCCCCCCC(=O)[O-] TVIDDXQYHWJXFK-UHFFFAOYSA-L HMDB00623 4676;76273 InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)/p-2 C02678 CPD-10670 cpd01741 MNXM402 ddca Dodecanoic acid C12H23O2 199 ModelSEED -1 1 0 null 0 -70.55 0.891676 9:4.95 null null null CCCCCCCCCCCC(=O)[O-] POULHZVOKOAJMA-UHFFFAOYSA-M HMDB00638 33549 18262;14187;23863;30805;23864;23865;41882;4680 InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/p-1 C02679 DODECANOATE cpd01742 MNXM4580 Ecdysone palmitate Ecdysone palmitate C43H74O7 702 ModelSEED 0 1 0 null 0 -199.36 9.57653 7:13.59;4:18.17;27:14.91;36:15.55;25:14.29 36:-2.63;33:-7.09;18:-5.99;25:-3.1;7:-3.36;27:-2.83 null null null CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@H]2C(=O)C=C3[CH]([C@]2(C[C@@H]1O)C)CC[C@]1([C@@]3(O)CC[C@@H]1[C@@H]([C@@H](CCC(O)(C)C)O)C)C GLFFUXFTPFZULM-AQHFZAGCSA-N 17551;14206;23892;4742 InChI=1S/C43H74O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-39(47)50-38-28-34-36(45)27-33-32(41(34,5)29-37(38)46)21-25-42(6)31(22-26-43(33,42)49)30(2)35(44)23-24-40(3,4)48/h27,30-32,34-35,37-38,44,46,48-49H,7-26,28-29H2,1-6H3/t30-,31+,32?,34-,35+,37-,38+,41+,42+,43+/m0/s1 C02681 CPD-429 cpd01743 MNXM96917 Cerebroside Cerebroside C25H46NO8R 489 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O 23079 Cerebrosides cpd01744 MNXM55304 Glycerol monoester Glycerol monoester C4H7O4R 120 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 5452 cpd01745 MNXM4226 Heteropyrithiamine Heteropyrithiamine C11H13N4 201 ModelSEED 1 1 0 null 0 103.81 2.57276 8:5.55;5:-2.14 null null null Cc1ncc(c(n1)N)C[n+]1ccccc1 SPQICHFDXHERAC-UHFFFAOYSA-N 11222 InChI=1S/C11H13N4/c1-9-13-7-10(11(12)14-9)8-15-5-3-2-4-6-15/h2-7H,8H2,1H3,(H2,12,13,14)/q+1 C02691 CPD-1826 cpd01746 MNXM156556 Hexose-1,5-lactone Hexose-1,5-lactone C6H10O6 178 ModelSEED 0 1 0 null 0 -216.02 1.27577 8:15.16;12:12.02;10:14.55;6:13.38 10:-3.54;12:-4.08;6:-3.5;8:-2.91;11:-7.45 null null null OC[C@H]1OC(=O)[CH]([CH]([CH]1O)O)O PHOQVHQSTUBQQK-UOJHMQKMSA-N 5711 InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3?,4?,5?/m1/s1 C02692 cpd01747 MNXM2239 iad Indole-3-acetamide C10H10N2O 174 ModelSEED 0 1 0 null 0 18.61 1.63769 12:16.58;5:16.06 3:-7.72;12:-0.79 null null null NC(=O)Cc1c[nH]c2c1cccc2 ZOAMBXDOGPRZLP-UHFFFAOYSA-N HMDB29739 16031;14446;24800;46118;5904 InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) C02693 iad CPD-237 cpd01748 MNXM59343 L-Citrulline ester L-Citrulline ester C6H12N3O3R 175 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC(=O)[C@H](CCCNC(=O)N)[NH3+] 28231;21258;6204 C02699 cpd01749 MNXM1288 Lfmkynr N-Formylkynurenine C11H12N2O4 236 ModelSEED 0 1 0 null 0 -113.18 1.13999 16:1.65;7:15.86;6:12.73 15:8.76;6:-1.02;8:-8.07 null null null O=CNc1ccccc1C(=O)C[C@@H](C(=O)[O-])[NH3+] BYHJHXPTQMMKCA-QMMMGPOBSA-N HMDB01200;HMDB60485 33179 18377;12509;5156;30249;12505;13100;17949;21712;6215;55476;58629;60051 InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1 C02700;C15605 Lfmkynr CPD-10488;N-FORMYLKYNURENINE cpd01750 MNXM4643 L-Serine O-sulfate L-Serine O-sulfate C3H6NO6S 184 ModelSEED -1 1 0 null 0 -238.65 0.75436 10:1.09;3:-2.14 9:8.59 null null null [O-]C(=O)[C@H](COS(=O)(=O)[O-])[NH3+] LFZGUGJDVUUGLK-REOHCLBHSA-M 15829;13168;21388;6302;57531 InChI=1S/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1 C02703 CPD-673 cpd01751 MNXM4668 Methyl sulfate Methyl sulfate CH3O4S 111 ModelSEED -1 1 0 null 0 -159.65 0.706459 3:-2.37 null null null COS(=O)(=O)[O-] JZMJDSHXVKJFKW-UHFFFAOYSA-M 17760;14615;25259;6982;58261 InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)/p-1 C02704 CPD-545 cpd01752 MNXM39799 Mucus glycoprotein Mucus glycoprotein C28H47N5O18 741 ModelSEED 0 1 0 null 0 -584.45 5.28644 null null null OC[C@@H](C(=O)N*)NC(=O)* 17089;14349;5481;5493 C00326 cpd01753 MNXM12340 N-Acetoxyarylamine N-Acetoxyarylamine C8H9NO2 151 ModelSEED 0 1 0 null 0 -36.85 1.02823 2:12.69 11:-4.04;2:3.99 null null null null 21494;13789;7104 C16684 N-Acetoxy-Arylamines cpd01754 MNXM4711 N-Acetyl-L-leucine N-Acetyl-L-leucine C8H14NO3 172 ModelSEED -1 1 0 null 0 -114.47 0.799577 7:3.7;3:15.93 3:-4.36 null null null CC(C[C@@H](C(=O)[O-])NC(=O)C)C WXNXCEHXYPACJF-ZETCQYMHSA-M HMDB11756 17786;12463;21556;7154;90094;58270 InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/p-1/t7-/m0/s1 C02710 CPD-433 cpd01755 MNXM725013 N-Acetylhexosamine N-Acetylhexosamine C8H15NO6 221 ModelSEED 0 1 0 null 0 -212.63 1.63473 4:15.78;6:14.38;11:13.26;15:14.97;8:11.94 4:-4.16;11:-3.49;15:-2.9;6:-3.38;8:-4.13;7:-4.06 null null null OC[CH]1O[CH](O)[CH]([CH]([CH]1O)O)NC(=O)C OVRNDRQMDRJTHS-UHFFFAOYSA-N 7203 InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11) C02711 cpd01756 MNXM7576 N-Acetylmethionine N-Acetylmethionine C7H12NO3S 190 ModelSEED -1 1 0 null 0 -105.51 1.03943 2:15.75;6:3.52 2:-4.37 null null null CSCC[C@@H](C(=O)[O-])NC(=O)C XUYPXLNMDZIRQH-LURJTMIESA-M HMDB11745 132957;132958;7211;21557;40767;71670 InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1/t6-/m0/s1 C02712 C02712 CPD0-2015 cpd01757 MNXM2263 acmum N-Acetylmuramate C11H18NO8 292 ModelSEED -1 1 0 null 0 -276 1.67303 8:13.42;19:3.58;6:15.48;11:11.95;18:14.72 6:-4.17;10:-4.17;8:-3.49;4:-3.37;18:-2.9;11:-4.13 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)[O-])C)NC(=O)C MNLRQHMNZILYPY-MKFCKLDKSA-M HMDB60493 21615;28881;7212;47965;47978 InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/p-1/t4-,6-,7-,8-,9-,11?/m1/s1 C02713 acmum NACMUR cpd01758 MNXM1153 aprut N-Acetylputrescine C6H15N2O 131 ModelSEED 1 1 0 null 0 -35.62 0.769654 2:16.48 2:-0.4;9:9.9 null null null [NH3+]CCCCNC(=O)C KLZGKIDSEJWEDW-UHFFFAOYSA-O HMDB02064;HMDB60268 17768;12473;21629;7222;58263 InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)/p+1 C02714 aprut CPD-569 cpd01759 MNXM5236 N-Acyl-L-aspartate N-Acyl-L-aspartate C5H4NO5R 159 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@@H](C(=O)[O-])NC(=O)* 21647;58497 C02715 CPD-576 cpd01760 MNXM8913 N-Acyl-L-glutamine N-Acyl-L-glutamine C6H8N2O4R 173 ModelSEED -1 1 0 null 0 10000000 10000000 null null null NC(=O)CC[C@@H](C(=O)[O-])NC(=O)* 17008;12483;21651;7236;87584 C02716 CPD-427 cpd01761 MNXM4729 N-Feruloyltyramine N-Feruloyltyramine C18H19NO4 313 ModelSEED 0 1 0 null 0 -50.32 2.14385 13:15.32;23:9.35;11:10.04 13:-0.24;23:-5.96;9:-6.61;11:-5.09 null null null COc1cc(/C=C/C(=O)NCCc2ccc(cc2)O)ccc1O NPNNKDMSXVRADT-WEVVVXLNSA-N HMDB29365 17818;12500;21701;7272 InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+ C02717 CPD-440 cpd01762 MNXM1940 Formiminoglycine Formiminoglycine C3H6N2O2 102 ModelSEED 0 1 0 null 0 -80.78 1.45352 4:2.77 7:11.2 null null null [O-]C(=O)CNC=[NH2+] LLKCTZRWBHOKFF-UHFFFAOYSA-N 18415;12596;21707;7275;58479 InChI=1S/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7) C02718 N-FORMIMINO-GLYCINE cpd01763 MNXM3319 N-Hydroxyarylamine N-Hydroxyarylamine C6H7NO 109 ModelSEED 0 1 0 null 0 0.6 0.939771 7:15.12;4:15.03 7:-2.75;4:5.22 null null null ONc1ccccc1 CKRZKMFTZCFYGB-UHFFFAOYSA-N 28902;11112;24710;7299 InChI=1S/C6H7NO/c8-7-6-4-2-1-3-5-6/h1-5,7-8H C02720 HYDROXYAMINOBENZENE cpd01764 MNXM4062 N-Methyl-L-alanine N-Methyl-L-alanine C4H9NO2 103 ModelSEED 0 1 0 null 0 -79.37 0.945121 5:2.16 3:10.43 null null null [O-]C(=O)[C@@H]([NH2+]C)C GDFAOVXKHJXLEI-VKHMYHEASA-N 17519;12516;21751;43883;7309;58175 InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1 C02721 CPD-298 cpd01765 MNXM4737 N-Methylhexanamide N-Methylhexanamide C7H15NO 129 ModelSEED 0 1 0 null 0 -33.02 0.767851 3:16.67 3:-0.59 null null null CCCCCC(=O)NC RSPBQSYWXAROOO-UHFFFAOYSA-N 15860;12519;21767;7316 InChI=1S/C7H15NO/c1-3-4-5-6-7(9)8-2/h3-6H2,1-2H3,(H,8,9) C02722 N-METHYLHEXANAMIDE cpd01766 MNXM2704 N-Methylputrescine N-Methylputrescine C5H16N2 104 ModelSEED 2 1 0 null 0 2.53 0.991785 6:10.03;5:10.71 null null null C[NH2+]CCCC[NH3+] RMIVMBYMDISYFZ-UHFFFAOYSA-P HMDB03661;HMDB60258 17166;12610;21771;7323;58039 InChI=1S/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3/p+2 C02723 nmptrc CPD-394 cpd01767 MNXM2266 N-Methylpyridinium N-Methylpyridinium C6H8N 94 ModelSEED 1 1 0 null 0 50.2 1.65064 null null null C[n+]1ccccc1 PQBAWAQIRZIWIV-UHFFFAOYSA-N 175979 15761;12611;21772;7324 InChI=1S/C6H8N/c1-7-5-3-2-4-6-7/h2-6H,1H3/q+1 C02724 CPD-393 cpd01768 MNXM64054 N3'-Acetylneomycin N3'-Acetylneomycin C25H53N6O14 661 ModelSEED 5 1 0 null 0 -437 5.28798 44:13.27;32:13.8;25:12.67 23:7.73;40:8.64;32:-3.48;33:9.04;45:8.21;18:9.57 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O[CH]1O[CH](C[NH3+])[CH]([CH]([CH]1[NH3+])O)O)O)O[CH]1[CH](O[CH]2O[CH](C[NH3+])[CH]([CH]([CH]2[NH3+])O)O)[CH](NC(=O)C)C[CH]([CH]1O)[NH3+] GDIGCFFRSPUIEB-ASFNGMDNSA-S InChI=1S/C25H48N6O14/c1-6(33)31-8-2-7(28)14(34)22(20(8)43-23-12(29)17(37)15(35)9(3-26)40-23)45-25-19(39)21(11(5-32)42-25)44-24-13(30)18(38)16(36)10(4-27)41-24/h7-25,32,34-39H,2-5,26-30H2,1H3,(H,31,33)/p+5/t7?,8?,9?,10?,11-,12?,13?,14?,15?,16?,17?,18?,19-,20?,21-,22?,23?,24?,25+/m1/s1 C02725 cpd01769 MNXM4682 N4-Phosphoagmatine N4-Phosphoagmatine C5H14N4O3P 209 ModelSEED -1 1 0 null 0 -182.38 1.84704 3:2.92;4:7.47 3:-7.94;10:-0.49;13:12.23 null null null [NH3+]CCCCNC(=[NH2+])NP(=O)([O-])[O-] UYYDRBKHPQBWOH-UHFFFAOYSA-M 17358;12642;21840;7387;58119 InChI=1S/C5H15N4O3P/c6-5(7)8-3-1-2-4-9-13(10,11)12/h1-4H2,(H4,6,7,8)(H3,9,10,11,12)/p-1 C02726 CPD-492 cpd01770 MNXM1574 N6-Acetyl-L-lysine N6-Acetyl-L-lysine C8H16N2O3 188 ModelSEED 0 1 0 null 0 -113.64 0.792526 3:15.87;10:2.43 3:-0.4;13:9.53 null null null CC(=O)NCCCC[C@@H](C(=O)[O-])[NH3+] DTERQYGMUDWYAZ-ZETCQYMHSA-N HMDB00206 17752;12665;21874;40659;7409;58260 InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 C02727 CPD-567 cpd01771 MNXM4685 N6-Methyl-L-lysine N6-Methyl-L-lysine C7H17N2O2 161 ModelSEED 1 1 0 null 0 -75.49 1.00964 6:2.8 10:10.58;4:9.49 null null null C[NH2+]CCCC[C@@H](C(=O)[O-])[NH3+] PQNASZJZHFPQLE-LURJTMIESA-O HMDB02038 17604;12671;21888;7418;58202;64349 InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/p+1/t6-/m0/s1 C02728 CPD-304 cpd01772 MNXM1212 sucbz Succinylbenzoate C11H8O5 220 ModelSEED -2 1 0 null 0 -160.84 1.02831 7:16.84;11:4.6;15:3.42 8:-7.57 null null null [O-]C(=O)CCC(=O)c1ccccc1C(=O)[O-] YIVWQNVQRXFZJB-UHFFFAOYSA-L 18325;1278;12835;19778;44788;37026;44787 InChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)/p-2 C02730 sucbz O-SUCCINYLBENZOATE cpd01773 MNXM5261 Phenylphosphate Phenylphosphate C6H6O4P 173 ModelSEED -1 1 0 null 0 -222.4 0.792054 9:6.23;8:1.27 null null null [O-]P(=O)(Oc1ccccc1)[O-] CMPQUABWPXYYSH-UHFFFAOYSA-L 37548;26001;43167;8073 InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)/p-2 C02734 pphos PHENOL-PHOSPHATE cpd01774 MNXM4776 Phenylethanolamine Phenylethanolamine C8H12NO 138 ModelSEED 1 1 0 null 0 -9.45 0.829143 6:14.17 6:-3.16;9:9.13 null null null [NH3+]C[CH](c1ccccc1)O ULSIYEODSMZIPX-UHFFFAOYSA-O HMDB01065;HMDB62626 16343;14781;25989;8095;57741 InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/p+1 C02735 PHENYLETHANOLAMINE cpd01775 MNXM1351 prbatp Phosphoribosyl-ATP C15H20N5O20P4 715 ModelSEED -5 1 0 null 0 -1015.22 4.5338 30:3.04;39:6.73;43:7.77;36:1.41;38:1.83;42:2.25 8:0.76;4:4.57 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncn(c2=N)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-] RKNHJBVBFHDXGR-KEOHHSTQSA-H HMDB03665 18263;11192;11196;18970;8167;58424;59460;73183;73200 InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/p-6/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C02739 prbatp PHOSPHORIBOSYL-ATP cpd01776 MNXM3700 Photinus luciferin Photinus luciferin C11H7N2O3S2 279 ModelSEED -1 1 0 null 0 -50.07 2.41468 15:9.22;17:3.04 9:1.13;11:-1.19;15:-5.53 null null null [O-]C(=O)[C@H]1CSC(=N1)c1nc2c(s1)cc(cc2)O BJGNCJDXODQBOB-SSDOTTSWSA-M 17165;12731;22004;8172;58038 InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/p-1/t7-/m1/s1 C02740 PHOTINUS-LUCIFERIN cpd01777 MNXM1515 prbamp Phosphoribosyl-AMP C15H19N5O14P2 557 ModelSEED -4 1 0 null 0 -599.22 4.52723 34:1.8;35:7.08;16:12.79;29:1.32;30:6.48;25:13.4 8:2.28;25:-3.6;16:-3.66;4:4.56 null null null O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)n1cnc2c(c1=N)ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-] RTQMRTSPTLIIHM-KEOHHSTQSA-J HMDB12276 18374;11195;20628;37522;7354;8166;59457 InChI=1S/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H2,25,26,27)(H2,28,29,30)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C02741 prbamp PHOSPHORIBOSYL-AMP cpd01778 MNXM7718 Psychosine sulfate Psychosine sulfate C24H47NO10S 541 ModelSEED 0 1 0 null 0 -309.06 2.18559 19:14.24;20:-1.91;11:15.01;13:13.49;7:12.64 7:-3.74;11:-3.51;2:-4.09;13:-3.5;16:9.12;19:-3.13 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H]([C@@H]([C@H]1O)O)O)[NH3+])O UIEYIJKBVSNMMH-PIIMIWFASA-N HMDB13046 17507;14967;26371;8620;58170 InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(26)18(25)16-33-24-23(29)22(28)21(27)20(35-24)17-34-36(30,31)32/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1 C02744 C02744 CPD-518 cpd01779 MNXM3752 Reduced-(S)-usnate Reduced-(S)-usnate C18H17O7 345 ModelSEED -1 1 0 null 0 -190.4 3.91211 20:6.53;10:11.9;24:16.58;23:9.2;14:7.36 23:-6.29;22:-7.7;14:-7.08;8:-6.83;20:-6.47 null null null [O-]/C(=C\1/C(=O)C[CH]2C(C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O)/C AMFXPHNKTUIKLV-GOSISDBHSA-M 49098;58781;8801 InChI=1S/C18H18O7/c1-7-14(22)12(9(3)20)16(24)13(15(7)23)18(4)6-5-10(21)11(8(2)19)17(18)25/h5-6,21-24H,1-4H3/p-1/t18-/m1/s1 C15591 CPD-7412 cpd01780 MNXM4825 Sinapoyltartronate Sinapoyltartronate C14H12O9 324 ModelSEED -2 1 0 null 0 -274.73 1.75943 20:2.02;12:9.29;22:4.24 12:-5.42;16:-6.79;10:-7.32;9:-6.24 null null null COc1cc(/C=C/C(=O)OC(C(=O)[O-])C(=O)[O-])cc(c1O)OC BILXTXFCLYPNMR-ONEGZZNKSA-L 16210;15089;26688;9157;57680 InChI=1S/C14H14O9/c1-21-8-5-7(6-9(22-2)11(8)16)3-4-10(15)23-12(13(17)18)14(19)20/h3-6,12,16H,1-2H3,(H,17,18)(H,19,20)/p-2/b4-3+ C02750 SINAPOYLTARTRONATE cpd01781 MNXM3376 Triacetate lactone Triacetate lactone C6H5O3 125 ModelSEED -1 1 0 null 0 -73.5 1.6138 4:6.57 4:-6.49;9:-7.03 null null null Oc1cc(C)oc(=O)c1 NSYSSMYQPLSPOD-UHFFFAOYSA-N 16458;15254;27087;9660;57778 InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3 C02752 CPD-6862 cpd01782 MNXM4559 D-Xylono-1,4-lactone D-Xylono-1,4-lactone C5H8O5 148 ModelSEED 0 1 0 null 0 -179.36 1.09081 6:13.97;8:14.9;9:12.04 6:-3.54;9:-4.08;8:-2.91;10:-7.45 null null null OC[C@H]1OC(=O)[C@@H]([C@H]1O)O CUOKHACJLGPRHD-FLRLBIABSA-N 16392;13030;21115;4263 InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4-/m1/s1 C02753 D-XYLONO-14-LACTONE cpd01783 MNXM2972 alpha-Pinene-oxide alpha-Pinene-oxide C10H16O 152 ModelSEED 0 1 0 null 0 10000000 10000000 6:-3.27 null null null CC1(C)[C@H]2C[CH]3C([C@@H]1C2)(C)O3 NQFUSWIGRKFAHK-UHFFFAOYSA-N HMDB03667;HMDB06291 29060;10327;12341;22466 InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3 C02759 ALPHA-PINENE-OXIDE cpd01784 MNXM210 enol-Phenylpyruvate enol-Phenylpyruvate C9H7O3 163 ModelSEED -1 1 0 null 0 -70.87 1.0379 11:3.59;9:11.75 9:-6.09 null null null O=C(C(=O)[O-])Cc1ccccc1 DEDGUGJNLNLJSR-UHFFFAOYSA-M HMDB12225 2160466 16815;12811;23912;30851;26009;45005;8105;32815;10548;23914;23915 InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6,10H,(H,11,12)/p-1 C02763 ENOL-PHENYLPYRUVATE cpd01785 MNXM7716 (+)-Pseudoephedrine (+)-Pseudoephedrine C10H16NO 166 ModelSEED 1 1 0 null 0 -1.09 1.25264 6:13.9 6:-3.28;9:9.52 null null null O[C@H]([C@@H]([NH2+]C)C)c1ccccc1 KWGRBVOPPLSCSI-WCBMZHEXSA-O HMDB01943 132296;51209;44 InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10+/m0/s1 C02765 CPD-9954 cpd01786 MNXM490 (R)-Ureidoglycolate (R)-Ureidoglycolate C3H5N2O4 133 ModelSEED -1 1 0 null 0 -163.98 0.971189 4:12.77;6:2.44;2:14.97 2:-5.14;4:-4.32 null null null NC(=O)N[CH](C(=O)[O-])O NWZYYCVIOKVTII-SFOWXEAESA-M HMDB01005 15412;10783;11076;121;18499;18804;49050;27224;9891;57296 InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/p-1/t1-/m0/s1 C00603;C02766 urdglyc CPD-1091 cpd01787 MNXM2305 1,2-Dihydrosantonin 1,2-Dihydrosantonin C15H20O3 248 ModelSEED 0 1 0 null 0 -72.84 4.08882 18:10.41 16:-7.08;18:-4.81 null null null C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C2=C(C)C(=O)CC1)C TYHGCPJCCQBRMP-BOCCBSBMSA-N 16850;11154;20207;502 InChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h8,10,13H,4-7H2,1-3H3/t8-,10-,13-,15-/m0/s1 C02771 12-DIHYDROSANTONIN cpd01788 MNXM3785 10-Hydroxydecanoate 10-Hydroxydecanoate C10H19O3 187 ModelSEED -1 1 0 null 0 -110.02 0.807845 11:4.95;13:16.84 13:-1.99 null null null OCCCCCCCCCC(=O)[O-] YJCJVMMDTBEITC-UHFFFAOYSA-M 11305;17409;19113;702 InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)/p-1 C02774 10-HYDROXYDECANOATE cpd01789 MNXM3802 Dihydroxyindole Dihydroxyindole C8H7NO2 149 ModelSEED 0 1 0 null 0 -22.11 1.66795 9:8.44;11:13.97 11:-8.78;9:-6.59 null null null Oc1[nH]c2c(c1O)cccc2 PGNRLPTYNKQQDY-UHFFFAOYSA-N 17828;11429;19322;886 InChI=1S/C8H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,9-11H C02775 CPD-243 cpd01790 MNXM4783 Diketopiperazine Diketopiperazine C4H6N2O2 114 ModelSEED 0 1 0 null 0 -70.08 1.48378 3:13.21;5:13.89 3:-4.05;5:-4.05 null null null O=C1NCC(=O)NC1 BXRNXXXXHLBUKK-UHFFFAOYSA-N 16535;11455;19386;939 InChI=1S/C4H6N2O2/c7-3-1-5-4(8)2-6-3/h1-2H2,(H,5,8)(H,6,7) C02777 DIOXOPIPERAZINE cpd01791 MNXM2317 2-Acetamidofluorene 2-Acetamidofluorene C15H13NO 223 ModelSEED 0 1 0 null 0 35.87 2.73364 7:17.11;14:13.46 14:-0.53 null null null CC(=O)Nc1ccc2c(c1)Cc1c2cccc1 CZIHNRWJTSTCEX-UHFFFAOYSA-N 17356;11494;19431;40645;981 InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17) C02778 2-ACETAMIDOFLUORENE cpd01792 MNXM2924 2-Dehydro-D-glucose 2-Dehydro-D-glucose C6H10O6 178 ModelSEED 0 1 0 null 0 -211.72 1.38097 11:11.6;6:14.23;10:18.41;5:8.83;8:15 10:-3.84;11:-4.6;3:-4.23;8:-2.9;12:-9.65;6:-3.52 null null null OC[C@H]1O[C@@H](O)C(=O)[C@H]([C@@H]1O)O FYWIDDXZIOQEQU-SVXWRWBYSA-N 16609;1068;11560;19541 InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-4,6-9,11H,1H2/t2-,3-,4+,6?/m1/s1 C02779 CPD-327 cpd01793 MNXM936 25dkglcn 2,5-diketo-D-gluconate C6H7O7 191 ModelSEED -1 1 0 null 0 -250.16 0.647795 6:13.31;1:12.97;13:14.16;9:19.61;11:2.52;4:10.66 6:-3.84;4:-3.89;13:-3.23;10:-8.54 null null null OCC(=O)[C@H]([C@@H](C(=O)C(=O)[O-])O)O RXMWXENJQAINCC-DMTCNVIQSA-M 11449;58428;18281;1070;19378 InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-4,7,9-10H,1H2,(H,12,13)/p-1/t3-,4+/m1/s1 C02780 25dkglcn 25-DIDEHYDRO-D-GLUCONATE cpd01794 MNXM35011 2-Deoxy-D-galactose 2-Deoxy-D-galactose C6H12O5 164 ModelSEED 0 1 0 null 0 -178.44 1.37216 10:15.28;8:14.65;6:13.44;11:12.47 6:-3.47;10:-3.15;3:-4;11:-3.88;8:-2.9 null null null OC[C@H]1O[CH](O)C[C@H]([C@H]1O)O VRYALKFFQXWPIH-HSUXUTPPSA-N HMDB12327 27411;1076;19552;90759 InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6-/m1/s1 C02781 CPD-5861 cpd01795 MNXM3460 2dglcn 2-Deoxy-D-gluconate C6H11O6 179 ModelSEED -1 1 0 null 0 -230.62 0.712638 4:15.95;11:15.22;8:3.99;7:13.23;12:14.32 7:-3.47;4:-3.17;11:-2.9;12:-3.36 null null null OC[C@H]([C@H]([C@@H](CC(=O)[O-])O)O)O PALQXFMLVVWXFD-KODRXGBYSA-M 16138;1077;11564;57653 InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/p-1/t3-,4-,6+/m1/s1 C02782 2dglcn DE-O-GLUCONATE cpd01796 MNXM35019 2-Deoxy-L-arabinose 2-Deoxy-L-arabinose C5H10O4 134 ModelSEED 0 1 0 null 0 -140.22 1.27296 4:15.13;6:13.68;9:12.51 6:-3.34;4:-3.15;8:-3.81;9:-3.87 null null null O[C@H]1OC[C@@H]([C@@H](C1)O)O ASJSAQIRZKANQN-UHNVWZDZSA-N 27816;1084;19561 InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m1/s1 C02783 cpd01797 MNXM14240 2-Fluorobenzoyl-CoA 2-Fluorobenzoyl-CoA C28H36FN7O17P3S 886 ModelSEED -3 1 0 null 0 -793.11 3.84608 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=C(NCCSC(=O)c1ccccc1F)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O JJZDBMQDENLSBH-TYHXJLICSA-J 27490;1097;19578 InChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1 C02784 cpd01798 MNXM4333 3-Hydroxy-vitamin K 3-Hydroxy-vitamin K C31H48O3 468 ModelSEED 0 1 0 null 0 -21.49 2.05667 10:12.07;14:12.72 8:-8.43;14:-3.8;11:-7.52 null null null C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/CC1(O)[CH](C)C(=O)c2c(C1=O)cccc2)/C OOJSROHRRKVBFW-MNBFGQJISA-N 18298;11803;1534;20035 InChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31(34)26(6)29(32)27-18-7-8-19-28(27)30(31)33/h7-8,18-20,22-24,26,34H,9-17,21H2,1-6H3/b25-20+/t23-,24-,26?,31?/m1/s1 C02785 3-HYDROXY-2-METHYL-3-PHYTYL-23-DIHYDRONA cpd01799 MNXM3816 Isobutylamine Isobutylamine C4H12N 74 ModelSEED 1 1 0 null 0 -6.85 0.342137 5:10.24 null null null [NH3+]CC(C)C KDSNLYIMUZNERS-UHFFFAOYSA-O HMDB34198 15997;11626;1211;19709;57601 InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3/p+1 C02787 CPD-630 cpd01800 MNXM1389 2-trans-Hexadecenal 2-trans-Hexadecenal C16H30O 238 ModelSEED 0 1 0 null 0 9.44 1.20029 13:15.77 17:-4.2 null null null CCCCCCCCCCCCC/C=C/C=O KLJFYXOVGVXZKT-CCEZHUSRSA-N HMDB60482 428671 17585;11490;1288;19791 InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h14-16H,2-13H2,1H3/b15-14+ C06123 CPD-292 cpd01801 MNXM4317 3,4-Dichloroaniline 3,4-Dichloroaniline C6H5Cl2N 161 ModelSEED 0 1 0 null 0 24.84 1.41839 9:2.78 null null null Nc1ccc(c(c1)Cl)Cl SDYWXFYBZPNOFX-UHFFFAOYSA-N 16767;11688;1371;19872 InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2 C02791 34-DICHLOROANILINE cpd01802 MNXM36453 3-Fluorobenzoyl-CoA 3-Fluorobenzoyl-CoA C28H36FN7O17P3S 886 ModelSEED -3 1 0 null 0 -793.11 3.84608 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=C(NCCSC(=O)c1cccc(c1)F)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O SHBNFVMHAFFMNY-TYHXJLICSA-J 28042;1505;20022 InChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-7-6-18(37)31-8-9-57-27(41)15-4-3-5-16(29)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-5,10,13-14,17,20-22,26,38-39H,6-9,11-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1 C02792 cpd01803 MNXM9837 2-Hydroxy-vitamin K 2-Hydroxy-vitamin K C31H48O3 468 ModelSEED 0 1 0 null 0 -21.49 2.05667 10:14.59;14:12.75 11:-7.53;8:-8.42;14:-3.7 null null null C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/C[CH]1C(=O)c2ccccc2C(=O)C1(C)O)/C IGFQNNFYQDCUDR-HXAIZWIWSA-N 28844;1143;20059 InChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-28-29(32)26-18-7-8-19-27(26)30(33)31(28,6)34/h7-8,18-20,22-24,28,34H,9-17,21H2,1-6H3/b25-20+/t23-,24-,28?,31?/m1/s1 C02793 cpd01804 MNXM14566 3hykyn 3-Hydroxykynurenine C10H12N2O4 224 ModelSEED 0 1 0 null 0 -116.42 1.1664 11:9.83;6:18.68;7:16.2;15:0.99 14:8.73;11:-6.06;8:-9.9;6:3.37 null null null [O-]C(=O)[CH]([NH3+])CC(=O)c1cccc(c1N)O VCKPUUFAIGNJHC-UHFFFAOYSA-N HMDB00732;HMDB01152 1547;86497 InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) C02794 cpd01805 MNXM4340 3-Methyleneoxindole 3-Methyleneoxindole C9H7NO 145 ModelSEED 0 1 0 null 0 27.64 2.68252 3:10.58 3:-0.44 null null null C=C1C(=O)Nc2c1cccc2 IGXUUWYVUGBMFT-UHFFFAOYSA-N 17920;11859;1601;20131 InChI=1S/C9H7NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-5H,1H2,(H,10,11) C02796 3-METHYLENEOXINDOLE cpd01806 MNXM10086 3-Oxo-5beta-steroid 3-Oxo-5beta-steroid C19H30O 274 ModelSEED 0 1 0 null 0 -2.98 7.25719 20:-7.35 null null null O=C1CCC2([C@@H](C1)CC[CH]1[CH]2CCC2([CH]1CCC2)C)C VMNRNUNYBVFVQI-OCUVBNDUSA-N 1624 InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13,15-17H,3-12H2,1-2H3/t13-,15?,16?,17?,18?,19?/m1/s1 C02797 3-Oxo-5-Beta-Steroids cpd01807 MNXM1215 3pop 3-Phosphonopyruvate C3H2O6P 165 ModelSEED -3 1 0 null 0 -312.42 0.528695 2:19.45;4:8.36;9:3.03;3:1.64 8:-9.97 null null null [O-]C(=O)C(=O)CP(=O)(O)[O-] CHDDAVCOAOFSLD-UHFFFAOYSA-L 17271;11885;20193;58634;59461;30935;1662;20194;45128;88256;71402 InChI=1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-2 C02798 3pop CPD-235 cpd01808 MNXM148650 3beta-Hydroxysterol 3beta-Hydroxysterol C17H28O 248 ModelSEED 0 1 0 null 0 10.74 6.88778 18:18.31 18:-1.35 null null null O[C@H]1CC[CH]2[CH](C1)CC[CH]1[CH]2CC[CH]2[CH]1CCC2 FPXSXMFOYWRHDX-HZGJFSSPSA-N 1726 InChI=1S/C17H28O/c18-13-6-9-15-12(10-13)5-8-16-14-3-1-2-11(14)4-7-17(15)16/h11-18H,1-10H2/t11?,12?,13-,14?,15?,16?,17?/m0/s1 cpd01809 MNXM4353 4,5-Dioxopentanoate 4,5-Dioxopentanoate C5H5O4 129 ModelSEED -1 1 0 null 0 -136.2 0.368702 8:3.83;2:17.16 6:-8.17 null null null O=CC(=O)CCC(=O)[O-] YHUFRVYVNKGICT-UHFFFAOYSA-M HMDB13233 17204;11925;1747;20274;58055 InChI=1S/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)/p-1 C02800 CPD-473 cpd01810 MNXM4359 4-Aminobutanoyl-CoA 4-Aminobutanoyl-CoA C25H41N8O17P3S 850 ModelSEED -2 1 0 null 0 -783.57 3.58021 26:2.01;23:1.46;30:2.62;22:6.72 54:10.19;9:-3.48;17:3.94;8:-9.18 null null null [NH3+]CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O HHFBTTVZSVBPFP-CITAKDKDSA-K 15496;11962;1787;20319;57352 InChI=1S/C25H43N8O17P3S/c1-25(2,20(37)23(38)29-7-5-15(34)28-8-9-54-16(35)4-3-6-26)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37H,3-11,26H2,1-2H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-3/t14-,18-,19-,20+,24-/m1/s1 C02801 4-AMINOBUTANOYL-COA cpd01811 MNXM6108 4-Fluorobenzoyl-CoA 4-Fluorobenzoyl-CoA C28H36FN7O17P3S 886 ModelSEED -3 1 0 null 0 -793.11 3.84608 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=C(NCCSC(=O)c1ccc(cc1)F)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O ORILDBXADZMSHG-TYHXJLICSA-J 27677;1829;20365 InChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1 C02802 cpd01812 MNXM37657 p-Nitroacetophenone p-Nitroacetophenone C8H7NO3 165 ModelSEED 0 1 0 null 0 10000000 10000000 5:15.64 6:-7.41 null null null CC(=O)c1ccc(cc1)N(=O)=O YQYGPGKTNQNXMH-UHFFFAOYSA-N 28735;1908;20454 InChI=1S/C8H7NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3 C02803 CPD-10547 cpd01813 MNXM4395 5-Hydroxypentanoate 5-Hydroxypentanoate C5H9O3 117 ModelSEED -1 1 0 null 0 -118.12 0.389279 8:16.92;5:4.59 8:-1.96 null null null OCCCCC(=O)[O-] PHOJOSOUIAQEDH-UHFFFAOYSA-M HMDB61927 16230;12140;20592;2080;45564;37122;45561 InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)/p-1 C02804 5-HYDROXYPENTANOATE cpd01814 MNXM5561 5-Oxoprolyl-peptide 5-Oxoprolyl-peptide C7H8N2O4R 185 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1CC[C@H](N1)C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])*)* 17480;12158;2117 C02805 5-OXOPROLYL-PEPTIDE cpd01815 MNXM94329 8-Hydroxykaempferol 8-Hydroxykaempferol C15H8O7 300 ModelSEED -2 1 0 null 0 -168.38 3.14459 9:14.18;15:6.86;16:4.52;13:12.01;22:9.58 15:-7.39;22:-6.41;9:-5.41;16:-7.38;11:-8.6;13:-3.77 null null null Oc1ccc(cc1)c1[oH+]c2=C([O-])C(=CC(=[O+])c2c(c1[O-])[O-])[O-] ZDOTZEDNGNPOEW-UHFFFAOYSA-M 27673;20809;2322 InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H/p-1 C02806 CPD-14867 cpd01816 MNXM3892 Acenaphthoquinone Acenaphthoquinone C12H6O2 182 ModelSEED 0 1 0 null 0 10000000 10000000 11:-8.61 null null null O=C1C(=O)c2c3c1cccc3ccc2 AFPRJLBZLPBTPZ-UHFFFAOYSA-N 15342;13702;22155;2381;40798 InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H C02807 ACENAPHTHENEQUINONE cpd01817 MNXM40084 Acetylblasticidin S Acetylblasticidin S C19H28N8O6 464 ModelSEED 0 1 0 null 0 -123.24 3.1844 24:15.42;16:3.33;15:15.15 15:-3.47;27:-2.16;18:-7.26;33:12.18;24:-0.25;9:2.75 null null null O=C(N[C@H]1C=C[C@@H](O[C@@H]1C(=O)[O-])n1ccc(nc1=O)N)C[CH](NC(=O)C)CC[N+](=C(N)N)C KKMQGSAQSNGBOY-RKLWJJNISA-N 2413 InChI=1S/C19H28N8O6/c1-10(28)23-11(5-7-26(2)18(21)22)9-14(29)24-12-3-4-15(33-16(12)17(30)31)27-8-6-13(20)25-19(27)32/h3-4,6,8,11-12,15-16H,5,7,9H2,1-2H3,(H3,21,22)(H,23,28)(H,24,29)(H,30,31)(H2,20,25,32)/t11-,12-,15+,16-/m0/s1 C02808 CPD-17173 cpd01818 MNXM3532 Albendazole S-oxide Albendazole S-oxide C12H15N3O3S 281 ModelSEED 0 1 0 null 0 10000000 10000000 15:18.09;9:9.23 14:-8.22;15:-1.84;7:3.58 null null null CCCS(=O)c1ccc2c(c1)[nH]/c(=N\C(=O)OC)/[nH]2 VXTGHWHFYNYFFV-UHFFFAOYSA-N HMDB59609;HMDB60560 16959;13752;22287;2546 InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) C02809 ALBENDAZOLE-S-OXIDE cpd01819 MNXM40604 Alditol 6-phosphate Alditol 6-phosphate C6H14O9P 261 ModelSEED -1 1 0 null 0 -437.94 0.909703 15:6.77;6:14.47;12:15.2;4:12.93;8:13.7;14:1.78 6:-3.49;4:-3.49;8:-3.37;12:-2.9;10:-3.36 null null null OC[CH]([CH]([CH]([CH](COP(=O)([O-])[O-])O)O)O)O HMDB05831 35375;22296;2557 C02810 cpd01820 MNXM3914 Anhydrotetracycline Anhydrotetracycline C22H22N2O7 426 ModelSEED 0 1 0 null 0 -178.999 4.47297 31:8.76;25:18.54;7:11.69;16:4.07;24:10.61 10:7.63;7:-4.42;25:-0.84;16:-7.2;24:-3.86;31:-6.06 null null null C[NH+]([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1Cc1c(C2=O)c(O)c2c(c1C)cccc2O)O)[O-])C CXCVEERYMJZMMM-DOCRCCHOSA-N 17146;13833;22559;2728;58032 InChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1 C02811 ANHYDROTETRACYCLINE cpd01821 MNXM42793 Ascorbate 2-sulfate Ascorbate 2-sulfate C6H6O9S 254 ModelSEED -2 1 0 null 0 -309.41 1.64377 11:-2.19;5:13.19;6:2.57;15:13.76;16:15.93 6:-8.5;8:-7.6;16:-2.9;15:-3.38 null null null OC[CH]([C@H]1OC(=O)[C-](C1=O)OS(=O)(=O)[O-])O XDBMXUKHMOFBPJ-URVZRBSTSA-L HMDB60649 2869 InChI=1S/C6H8O9S/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4,7-9H,1H2,(H,11,12,13)/p-2/t2?,4-/m1/s1 C02812 cpd01822 MNXM722 Hydroxyquinol Hydroxyquinol C6H6O3 126 ModelSEED 0 1 0 null 0 -88.86 1.09822 6:14.12;4:8.44;9:11.07 4:-6.35;6:-6.22;9:-5.94 null null null Oc1ccc(c(c1)O)O GGNQRNBDZQJCCN-UHFFFAOYSA-N 16971;11136;13877;22709;3026 InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H C02814 CPD-8130 cpd01823 MNXM4522 Chlordecone alcohol Chlordecone alcohol C10H2Cl10O 488 ModelSEED 0 1 0 null 0 10000000 10000000 20:12.9 20:-3.72 null null null O[CH]1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl MBEIHNKADVMCJM-UHFFFAOYSA-N HMDB01219 17184;13969;23111;3610 InChI=1S/C10H2Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20/h1,21H C02817 CHLORDECONE-ALCOHOL cpd01824 MNXM4531 Cortell Cortell C23H32O6 404 ModelSEED 0 1 0 null 0 -168.23 6.8417 16:14.78;25:19.52;14:15.52;10:12.78 16:-2.85;15:-8.64;29:-4.83;27:-7;10:-3.77 null null null CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C ALEXXDVDDISNDU-JZYPGELDSA-N 17609;14024;23394;3894;58204 InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 C02821 CPD-417 cpd01825 MNXM4532 Cortisol 21-sulfate Cortisol 21-sulfate C21H29O8S 441 ModelSEED -1 1 0 null 0 -245.28 6.85993 25:19.52;16:14.69;10:12.78;14:15.31;26:-1.63 30:-4.84;16:-2.85;15:-8.6;10:-3.77 null null null O=C1CCC2(C(=C1)CC[CH]1[CH]2[CH](O)CC2([CH]1CC[C@]2(O)C(=O)COS(=O)(=O)[O-])C)C JOVLCJDINAUYJW-VWUMJDOOSA-M HMDB62779 16473;14025;23395;3895;57782 InChI=1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/p-1/t14-,15-,16-,18+,19-,20-,21-/m0/s1 C02822 CPD-517 cpd01826 MNXM93345 Dicopac Dicopac C63H88CoN14O14P 1354 ModelSEED 0 1 0 null 0 10000000 10000000 76:14.47;72:13.02;86:14.78;89:1.72 5:2.51;2:4.01;76:-0.42;86:-2.9;4:5.23;6:6.08 null null null OC[C@H]1O[C@@H]([C@@H]([C@@H]1OP(=O)(O[C@@H](CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[CH]2N(/C/1=C(/C)\C1=[NH+]/C(=C\C3=[NH+]/C(=C(\C4=[NH+][C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)/C)/[C@@]([C@@H]3CCC(=O)N)(C)CC(=O)N)/C([C@@H]1CCC(=O)N)(C)C)[Co+]C#N)C)[O-])O)n1cnc2c1cc(C)c(c2)C RMRCNWBMXRMIRW-UVKKECPRSA-N HMDB00607;HMDB14263 InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;;+2/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;;/m1../s1 C02823 cpd01827 MNXM4542 Cylamic acid Cylamic acid C6H12NO3S 178 ModelSEED -1 1 0 null 0 -92.5125 1.54298 8:-0.83;2:13.05 8:-9.72 null null null [O-]S(=O)(=O)NC1CCCCC1 HCAJEUSONLESMK-UHFFFAOYSA-M HMDB31340 15964;14055;23486;4018;57592 InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)/p-1 C02824 CPD-1124 cpd01828 MNXM3958 Cypridina luciferin Cypridina luciferin C22H28N7O 406 ModelSEED 1 1 0 null 0 112.62 3.30263 24:15.81;7:10.68 4:2.4;20:-1.26;7:-0.55;29:11.95 null null null CC[C@@H](c1nc2n(c1=O)cc([nH]c2CCCNC(=[NH2+])N)c1c[nH]c2c1cccc2)C ZWPWSXGBDMGKKS-ZDUSSCGKSA-O 17073;12419;20885;4043;58006 InChI=1S/C22H27N7O/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24/h4-5,7-8,11-13,26-27H,3,6,9-10H2,1-2H3,(H4,23,24,25)/p+1/t13-/m0/s1 C02825 CYPRIDINA-LUCIFERIN cpd01829 MNXM48452 D-Glucose 6-sulfate D-Glucose 6-sulfate C6H11O9S 259 ModelSEED -1 1 0 null 0 -332.78 1.65195 14:15.07;16:13.92;11:13.03;15:11.61;3:-1.99 16:-3.73;14:-3.51;15:-4.26;11:-3.5;9:-4.1 null null null O[CH]1O[C@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O BCUVLMCXSDWQQC-SLPGGIOYSA-M 16809;12969;21003;4171;57904 InChI=1S/C6H12O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)/p-1/t3-,4+,5+,6+/m0/s1 C02827 CPD-544 cpd01830 MNXM48579 D-Phe-Pro-Arg-CH2Cl D-Phe-Pro-Arg-CH2Cl C21H32ClN6O3 451 ModelSEED 1 1 0 null 0 -20.98 2.50909 19:14.81;7:14.43 2:-6.88;27:-0.82;31:11.93;7:-4.35;14:6.8 null null null ClCC(=O)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)[NH3+])CCCNC(=[NH2+])N KWPACVJPAFGBEQ-BRWVUGGUSA-P 4223 InChI=1S/C21H31ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/p+2/t15-,16-,17-/m1/s1 C02828 cpd01831 MNXM1330 imzac 4-Imidazoleacetate C5H5N2O2 125 ModelSEED -1 1 0 null 0 -44.46 1.10435 8:3.53;5:13.14 3:6.6 null null null [O-]C(=O)Cc1c[nH]cn1 PRJKNHOMHKJCEJ-UHFFFAOYSA-M HMDB02024;HMDB60261 16974;12017;14435;24776;24777;5875;43615;57969;70804 InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)/p-1 C02835 im4ac;imzac 4-IMIDAZOLEACETATE cpd01832 MNXM2386 L-Lysine 1,6-lactam L-Lysine 1,6-lactam C6H13N2O 129 ModelSEED 1 1 0 null 0 -26.91 1.24523 5:14.64 4:7.74;5:-0.29 null null null O=C1NCCCC[C@@H]1[NH3+] BOWUOGIPSRVRSJ-YFKPBYRVSA-O 17342;13054;13136;21202;21352;29078;6160;6265;58113 InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/p+1/t5-/m0/s1 C02837 L-2-AMINO-HEXANO-6-LACTAM cpd01833 MNXM4211 L-Octanoylcarnitine L-Octanoylcarnitine C15H29NO4 287 ModelSEED 0 1 0 null 0 -93.56 2.14992 14:4.22 9:-7.06 null null null CCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)[O-] CXTATJFJDMJMIY-CYBMUJFWSA-N HMDB00791;HMDB00834 18102;13147;21366;44613;6279 InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/t13-/m1/s1 C02838 L-OCTANOYLCARNITINE cpd01834 MNXM146122 MEK MEK C4H8O 72 ModelSEED 0 1 0 null 0 -34.08 0.296028 3:19.68 4:-7.26 null null null CCC(=O)C ZWEHNKRNPOVVGH-UHFFFAOYSA-N HMDB00474 28398;25249;6858 InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3 C02845 MEK cpd01835 MNXM4047 N,N-Dimethylaniline N,N-Dimethylaniline C8H11N 121 ModelSEED 0 1 0 null 0 48.7 1.39614 4:5.02 null null null CN(c1ccccc1)C JLTDJTHDQAWBAV-UHFFFAOYSA-N HMDB01020 16269;12423;21452;7074 InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 C02846 NN-DIMETHYLANILINE cpd01836 MNXM63747 N-Ethylglycocyamine N-Ethylglycocyamine C8H17NO5 207 ModelSEED 0 1 0 null 0 -158.69 3.2952 4:15.17;8:13.6;10:14.39;6:12.87;12:15.93 8:-3.47;4:-3.5;6:-3.49;12:-2.9;10:-3.36;11:6.62 null null null CC/N=C/[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O CTNBESGEKMCKRZ-AACCOFLISA-N 7268 InChI=1S/C8H17NO5/c1-2-9-3-5(11)7(13)8(14)6(12)4-10/h3,5-8,10-14H,2,4H2,1H3/b9-3+/t5-,6+,7+,8+/m0/s1 C02852 cpd01837 MNXM63762 N-Furfurylformamide N-Furfurylformamide C6H7NO2 125 ModelSEED 0 1 0 null 0 -34.05 1.50105 7:14.64 3:-3.33;7:-0.79 null null null O=CNCc1ccco1 RAZUCHVCRRKTKX-UHFFFAOYSA-N 28219;21719;7284 InChI=1S/C6H7NO2/c8-5-7-4-6-2-1-3-9-6/h1-3,5H,4H2,(H,7,8) C02854 cpd01838 MNXM8923 N-Phospho-D-lombricine N-Phospho-D-lombricine C6H14N4O9P2 348 ModelSEED -2 1 0 null 0 -504.31 1.87457 4:1.63;19:0.69;13:2.31;20:5.89;16:16.6 12:-4.96;19:-8.31;17:8.18;11:8.84;16:-5.83 null null null [O-]C(=O)[C@@H](COP(=O)(OCCNC(=[NH2+])NP(=O)([O-])[O-])[O-])[NH3+] QOYUHKALUMVCHB-SCSAIBSYSA-L 35265;33021;7333 InChI=1S/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/p-2/t4-/m1/s1 C02855 cpd01839 MNXM64051 N3'-Acetylapramycin N3'-Acetylapramycin C23H47N5O12 585 ModelSEED 4 1 0 null 0 -371.72 4.83307 26:13.32;35:14.56;29:12.68;9:13.83 15:8.93;39:8.51;13:8.04;35:-3.38;9:-3.38;36:9.41 null null null C[NH2+][CH]1[CH](O[CH]2[CH]([CH]1O)O[CH]([CH](C2)[NH3+])O[CH]1[CH](NC(=O)C)C[CH]([CH]([CH]1O)O)[NH3+])O[CH]1O[CH](CO)[CH]([CH]([CH]1O)O)[NH3+] WPYGZUFJDVMACM-UHFFFAOYSA-R InChI=1S/C23H43N5O12/c1-6(30)28-9-3-7(24)14(31)17(34)19(9)38-21-8(25)4-10-20(39-21)16(33)13(27-2)22(36-10)40-23-18(35)15(32)12(26)11(5-29)37-23/h7-23,27,29,31-35H,3-5,24-26H2,1-2H3,(H,28,30)/p+4 C02856 cpd01840 MNXM65151 O-Butanoylcarnitine O-Butanoylcarnitine C11H21NO4 231 ModelSEED 0 1 0 null 0 -100.04 2.06207 14:4.27 9:-7.06 null null null CCCC(=O)O[CH](C[N+](C)(C)C)CC(=O)[O-] QWYFHHGCZUCMBN-SECBINFHSA-N HMDB02013;HMDB62510 21949;7676 InChI=1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3/t9-/m1/s1 C02862 c4crn cpd01841 MNXM4749 O-Demethylpuromycin O-Demethylpuromycin C21H28N7O5 458 ModelSEED 1 1 0 null 0 -28.42 3.42213 13:13.31;32:9.51;20:14.62;21:15.26 15:3.62;33:7.33;13:-3.53;21:-4.01;9:-3.55;20:-2.89 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])O)n1cnc2c1ncnc2N(C)C NVZJDPXVSWFFJJ-YXDKPKCJSA-O 17161;12713;21952;7682;58037 InChI=1S/C21H27N7O5/c1-27(2)18-16-19(24-9-23-18)28(10-25-16)21-17(31)15(14(8-29)33-21)26-20(32)13(22)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-15,17,21,29-31H,7-8,22H2,1-2H3,(H,26,32)/p+1/t13-,14+,15+,17+,21+/m0/s1 C02864 O-DEMETHYLPUROMYCIN cpd01842 MNXM5479 O-Sinapoylglucarate O-Sinapoylglucarate C17H18O12 414 ModelSEED -2 1 0 null 0 -383.99 1.91961 20:14.12;24:3.45;23:15.27;28:2.53;27:13.13;17:12 23:-3.54;20:-3.54;17:-4.09;27:-4.08;6:-6.71 null null null COc1cc(/C=C/C(=O)O[C@H]([C@H]([C@@H]([C@@H](C(=O)[O-])O)O)O)C(=O)[O-])cc(c1O)OC XQQYFEOTBHJJDK-GRRSETRSSA-L 49198;58793 InChI=1S/C17H20O12/c1-27-8-5-7(6-9(28-2)11(8)19)3-4-10(18)29-15(17(25)26)13(21)12(20)14(22)16(23)24/h3-6,12-15,19-22H,1-2H3,(H,23,24)(H,25,26)/p-2/b4-3+/t12-,13-,14-,15+/m0/s1 O-SINAPOYLGLUCARATE cpd01843 MNXM4750 Lecanoric acid Lecanoric acid C16H13O7 317 ModelSEED -1 1 0 null 0 -217.98 2.684 22:2.84;20:12.25;15:8.3;10:10.75 15:-6.12;6:-7.11;20:-6.36;10:-4.36 null null null Oc1cc(C)c(c(c1)O)C(=O)Oc1cc(C)c(c(c1)O)C(=O)[O-] HEMSJKZDHNSSEW-UHFFFAOYSA-M 15871;14701;25725;7792;57548 InChI=1S/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21)/p-1 C02868 ORSELDEP-CPD cpd01844 MNXM1499 ppap Propionyl phosphate C3H5O5P 153 ModelSEED -2 1 0 null 0 -300.03 0.276967 3:0.72;4:5.75 8:-7.42 null null null CCC(=O)OP(=O)([O-])[O-] FMNMEQSRDWIBFO-UHFFFAOYSA-L 58933;8478 InChI=1S/C3H7O5P/c1-2-3(4)8-9(5,6)7/h2H2,1H3,(H2,5,6,7)/p-2 C02876 ppap PROPIONYL-P cpd01845 MNXM62503 Protochlorophyllide Protochlorophyllide C35H30MgN4O5 610 ModelSEED -2 1 0 null 0 10000000 10000000 40:6.39;35:3.73 9:2.42;41:-8.35;19:4.79;43:-7.23 null null null COC(=O)C1=C2c3c(C1=O)c(C)c1n3[Mg]n3c(=Cc4[nH]c2c(CCC(=O)[O-])c4C)c(c(c3=CC2=[NH+]C(=C1)C(=C2C)CC)C=C)C SSIKFLKOTZKJAG-UAVVDGTISA-K HMDB31148 16673;14956;26353;8587;57855;83350 InChI=1S/C35H33N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q-1;+2/p-3/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-; C02880 pchlld MONO-VINYL-PROTOCHLOROPHYLLIDE-A cpd01847 MNXM80922 Ribose triphosphate Ribose triphosphate C5H10O14P3 387 ModelSEED -3 1 0 null 0 -810.12 1.33997 11:11.62;13:3;6:13.25;20:1.83;17:0.85;21:7.72 9:-3.73;6:-3.51;11:-4.26;4:-4.09 null null null O[C@H]1[C@H](O)O[C@@H]([C@H]1O)COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-] 18159;15049;8847;26563 C02884 RIBOSE-TRIPHOSPHATE cpd01848 MNXM81301 S-Hexyl-glutathione S-Hexyl-glutathione C16H28N3O6S 390 ModelSEED -1 1 0 null 0 -206.99 1.7436 23:1.8;16:3.27;3:15.01;5:15.82 5:-4.44;3:-4.34;21:9.31 null null null CCCCCCSC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] HXJDWCWJDCOHDG-RYUDHWBXSA-M 27704;22051;43014;8960 InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/p-1/t11-,12-/m0/s1 C02886 CPD0-1455 cpd01849 MNXM93935 Sinapoyl malate Sinapoyl malate C15H14O9 338 ModelSEED -2 1 0 null 0 -273.11 1.76162 23:4.89;9:9.29;21:2.83 9:-5.42;10:-7.32;16:-6.78;7:-6.23 null null null COc1cc(/C=C/C(=O)O[C@H](C(=O)[O-])CC(=O)[O-])cc(c1O)OC DUDGAPSRYCQPBG-UFFNRZRYSA-L InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/p-2/b4-3+/t11-/m0/s1 C02887 cpd01850 MNXM722989 L-Sorbose 1P L-Sorbose 1P C6H11O9P 259 ModelSEED -2 1 0 null 0 -429.92 0.743783 15:6.73;6:14.03;4:15.88;10:15.11;1:10.26;14:1.73 4:-3.82;6:-3.51;10:-3.37 null null null OC[C@@H]([C@H]([C@@H](C(=O)COP(=O)([O-])[O-])O)O)O ZKLLSNQJRLJIGT-OTWZMJIISA-L HMDB06797 38342 InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/p-2/t3-,5+,6+/m0/s1 C02888 CPD-531 cpd01851 MNXM3369 Tetrahydropalmatine Tetrahydropalmatine C21H25NO4 355 ModelSEED 0 1 0 null 0 -5.08 3.66494 24:-6.5;3:5.51;22:-7.77;16:-7.05;19:-8.34 null null null COc1cc2CCN3[C@H](c2cc1OC)Cc1c(C3)c(OC)c(cc1)OC AEQDJSLRWYMAQI-KRWDZBQOSA-N 16563;15223;26917;9486 InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1 C02890 TETRAHYDROPALMATINE cpd01852 MNXM723004 Thiamin acetic acid Thiamin acetic acid C12H14N4O2S 278 ModelSEED 0 1 0 null 0 8.96 2.55699 15:2.9 14:5.54;8:-8.92;13:-2.15 null null null [O-]C(=O)Cc1sc[n+](c1C)Cc1cnc(nc1N)C QNGQHEBFAUOYHC-UHFFFAOYSA-O InChI=1S/C12H14N4O2S/c1-7-10(3-11(17)18)19-6-16(7)5-9-4-14-8(2)15-12(9)13/h4,6H,3,5H2,1-2H3,(H2-,13,14,15,17,18)/p+1 cpd01853 MNXM88529 Unsaturated alcohol Unsaturated alcohol C6H12O 100 ModelSEED 0 1 0 null 0 -17.06 0.555009 7:16.97 7:-1.94 null null null CC/C(=C\C)/CO ACIAHEMYLLBZOI-ZZXKWVIFSA-N 9878 InChI=1S/C6H12O/c1-3-6(4-2)5-7/h3,7H,4-5H2,1-2H3/b6-3+ C02893 cpd01854 MNXM4131 Watasenia luciferin Watasenia luciferin C26H19N3O9S2 581 ModelSEED -2 1 0 null 0 -164.85 3.50934 7:10.95;36:-2.61;40:-2.07 4:-1.44;7:2.57 null null null O=c1c(Cc2ccc(cc2)OS(=O)(=O)[O-])nc2n1cc([nH]c2Cc1ccccc1)c1ccc(cc1)OS(=O)(=O)[O-] PTGHKNQEZNRQKY-UHFFFAOYSA-L 17675;10035;12775;22138;58229 InChI=1S/C26H21N3O9S2/c30-26-23(15-18-6-10-20(11-7-18)37-39(31,32)33)28-25-22(14-17-4-2-1-3-5-17)27-24(16-29(25)26)19-8-12-21(13-9-19)38-40(34,35)36/h1-13,16,27H,14-15H2,(H,31,32,33)(H,34,35,36)/p-2 C02894 LUCIFERIN cpd01855 MNXM4134 Xylitol 5-phosphate Xylitol 5-phosphate C5H12O8P 231 ModelSEED -1 1 0 null 0 -401.52 0.721674 13:6.77;8:15.89;4:13.11;6:14.06;10:14.98;12:1.78 4:-3.49;6:-3.37;10:-2.9;8:-3.36 null null null OC[C@@H]([C@H]([C@@H](COP(=O)([O-])[O-])O)O)O VJDOAZKNBQCAGE-VPENINKCSA-L 16772;10079;15329;27340;42125;370252 InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4+,5+/m0/s1 C02895 CPD-496 cpd01856 MNXM4920 beta-Cyclopiazonate beta-Cyclopiazonate C20H21N2O3 337 ModelSEED -1 1 0 null 0 6.18 2.45056 18:5.47;7:16.31;11:14.54 25:-8.33;18:-6.97;2:-7.13 null null null CC(=CCc1cccc2c1c(c[nH]2)C[C@@H]1NC(=O)C(=C1[O-])C(=O)C)C HLDTVPRYVAHRIQ-BQGMYUGNSA-M 10365;17233;12393;22837;22838;58067 InChI=1S/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,16,21,23H,8-9H2,1-3H3,(H,22,25)/p-1/b17-12-/t16-/m0/s1 C02899 BETA-CYCLOPIAZONATE cpd01857 MNXM3797 p-Menthane-3,8-diol p-Menthane-3,8-diol C10H20O2 172 ModelSEED 0 1 0 null 0 -62.77 1.10825 5:15.3;9:14.63 5:-2.8;9:-2.86 null null null C[C@@H]1CC[C@H]([C@@H](C1)O)C(O)(C)C LMXFTMYMHGYJEI-IWSPIJDZSA-N HMDB36145 16053;10627;48250;12838;25853 InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9-/m1/s1 C02904 PARA-MENTHANE-38-DIOL cpd01858 MNXM722813 Ampelopsin Ampelopsin C15H12O8 320 ModelSEED 0 1 0 null 0 -232.61 2.65291 21:11.66;14:7.13;12:11.01;15:12.69;23:8.21;22:13.88 3:-6.96;15:-3.89;22:-6.36;21:-6.36;12:-3.83;23:-6.61 null null null Oc1cc2O[C@H](c3cc(O)c(c(c3)O)O)[C@H](C(=O)c2c(c1)O)O KJXSIXMJHKAJOD-LSDHHAIUSA-N HMDB30835 28429;18447;21;28917;23755;4576 InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/t14-,15+/m0/s1 C02906 CPD-7087 cpd01859 MNXM4910 (2-Naphthyl)methanol (2-Naphthyl)methanol C11H10O 158 ModelSEED 0 1 0 null 0 1.531 2.13235 12:14.92 12:-2.83 null null null OCc1ccc2c(c1)cccc2 MFGWMAAZYZSWMY-UHFFFAOYSA-N HMDB60303 27615;173;18528;19650 InChI=1S/C11H10O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H2 C02909 cpd01860 MNXM31651 (R)-Hydroxyglutarate (R)-Hydroxyglutarate C5H6O5 146 ModelSEED -2 1 0 null 0 -199.38 0.345549 6:3.28;9:4.16;4:14.22 4:-3.71 null null null null cpd01861 MNXM90191 12ppd-R (R)-1,2-Propanediol C3H8O2 76 ModelSEED 0 1 0 null 0 -79.95 0.326348 4:16.02;5:14.62 4:-2.78;5:-2.87 null null null OC[C@H](O)C DNIAPMSPPWPWGF-GSVOUGTGSA-N 28972;18705;352;44863 InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m1/s1 C02912 12ppd__R CPD-8891 cpd01862 MNXM114428 (S)-2-O-Sulfolactate (S)-2-O-Sulfolactate C3H4O6S 168 ModelSEED -2 1 0 null 0 -237.67 0.73131 3:-2.23;9:2.76 null null null [O-]C(=O)[C@@H](OS(=O)(=O)[O-])C CSRZVBCXQYEYKY-REOHCLBHSA-L 17943;11027;18729;386;61287 InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-2/t2-/m0/s1 C02914 CPD-542 cpd01863 MNXM2450 (S)-N-Methylcanadine (S)-N-Methylcanadine C21H24NO4 354 ModelSEED 1 1 0 null 0 10000000 10000000 17:-7.7;20:-9.24;24:-6.28;23:-7.02 null null null COc1c(OC)ccc2c1C[N+]1(C)CCc3c([C@@H]1C2)cc1c(c3)OCO1 IPABSWBNWMXCHM-JTSKRJEESA-N 16512;12414;15869;18767;429;50540 InChI=1S/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1/t17-,22-/m0/s1 C02915 S-N-METHYLCANADINE cpd01864 MNXM3412 (S)-Norlaudanosoline (S)-Norlaudanosoline C16H17NO4 287 ModelSEED 0 1 0 null 0 -74.06 2.29403 21:12.97;13:12.36;20:8.83;16:8.23 13:-6.27;16:-6.29;20:-6.29;21:-6.26;6:9.57 null null null Oc1cc(ccc1O)C[C@@H]1[NH2+]CCc2c1cc(O)c(c2)O ABXZOXDTHTTZJW-LBPRGKRZSA-O 28651;18793;436 InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/p+1/t12-/m0/s1 C02916 S-NORLAUDANOSOLINE cpd01866 MNXM2172 1mncam 1-Methylnicotinamide C7H9N2O 137 ModelSEED 1 1 0 null 0 11.23 1.55038 7:12.24 7:-1.1 null null null C[n+]1cccc(c1)C(=O)N LDHMAVIPBRSVRG-UHFFFAOYSA-O HMDB00699 16797;11267;18635;646 InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1 C02918 1mncam CPD-396 cpd01867 MNXM33001 1-Sinapoyl-D-glucose 1-Sinapoyl-D-glucose C17H21O10 385 ModelSEED -1 1 0 null 0 -279.89 2.43214 25:15.2;24:13.53;26:3.46;18:12.65;22:14.6 18:-3.74;22:-3.51;24:-3.49;6:-6.38;13:-4.11;25:-2.9 null null null OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)/C=C/C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O KKLWTTVTWMTNBP-KYXYLJOWSA-M InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/p-1/b4-3+/t11-,13-,14+,15-,17+/m1/s1 C02919 1-SINAPOYL-D-GLUCOSE cpd01868 MNXM1795 2'-Hydroformononetin 2'-Hydroformononetin C16H12O5 284 ModelSEED 0 1 0 null 0 -93.39 2.35176 20:7.41;21:8.35 20:-6.99;21:-6.17;17:-6.32;8:-7.88 null null null COc1ccc(c(c1)O)c1coc2c(c1=O)ccc(c2)[O-] XKHHKXCBFHUOHM-UHFFFAOYSA-M HMDB31720 17678;11401;19268;843;77687 InChI=1S/C16H12O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-8,17-18H,1H3/p-1 C02920 2-HYDROXYFORMONONETIN cpd01869 MNXM34235 2'-Hydroxyisoflavone 2'-Hydroxyisoflavone C15H10O3 238 ModelSEED 0 1 0 null 0 -29.08 2.16651 11:8.67 8:-7.79;11:-6.11 null null null Oc1ccccc1c1coc2c(c1=O)cccc2 28206;19269;844 C02921 2-Hydroxyisoflavones cpd01870 MNXM3799 2'-O-Methyllicodione 2'-O-Methyllicodione C16H14O5 286 ModelSEED 0 1 0 null 0 -98.87 2.01167 7:10.25;21:7.94;13:7.3 13:-6.98;6:-6.49;15:-7.5;21:-6.93;8:-8.5 null null null COc1cc(O)ccc1C(=O)CC(=O)c1ccc(cc1)O DMOSJPZKOKLUKK-UHFFFAOYSA-M 15789;11393;19230;846;77642 InChI=1S/C16H14O5/c1-21-16-8-12(18)6-7-13(16)15(20)9-14(19)10-2-4-11(17)5-3-10/h2-8,17-18H,9H2,1H3/p-1 C02922 CPD-4302 cpd01871 MNXM1064 3mcat 3-Methylcatechol C7H8O2 124 ModelSEED 0 1 0 null 0 -51.01 1.06704 8:8.97;4:12.87 4:-6.27;8:-6.29 null null null Oc1c(C)cccc1O PGSWEKYNAOWQDF-UHFFFAOYSA-N 18404;11857;20127;43829;887 InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3 C02923 3mcat CPD-111 cpd01872 MNXM724599 Dimercaprol Dimercaprol C3H8OS2 124 ModelSEED 0 1 0 null 0 -34.668 1.29927 5:15.77;6:10.41;4:9.58 6:-9.6;4:-9.78;5:-2.73 null null null OC[CH](CS)S WQABCVAJNWAXTE-UHFFFAOYSA-N HMDB15677 64198 InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2 C02924 23-DIMERCAPTOPROPAN-1-OL cpd01873 MNXM1834 2-Aminobutan-4-olide 2-Aminobutan-4-olide C4H8NO2 102 ModelSEED 1 1 0 null 0 -66.05 0.973898 4:7.33;6:-7.55 null null null O=C1OCC[CH]1[NH3+] QJPWUUJVYOJNMH-UHFFFAOYSA-O HMDB29387 17289;1017;11522;19468;30656;58093 InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1 C02926 HOMOSERINE-LACTONE cpd01874 MNXM4281 2-Caffeoylisocitrate 2-Caffeoylisocitrate C15H11O10 351 ModelSEED -3 1 0 null 0 -340.95 1.4087 11:3.69;24:8.65;8:2.91;15:5.07;25:12.37 25:-6.28;14:-6.84;24:-6.3 null null null [O-]C(=O)C[CH]([CH](C(=O)[O-])OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)[O-] KYSQDMNDMYECNZ-RQOWECAXSA-K 16166;1031;11533;19489;57663 InChI=1S/C15H14O10/c16-9-3-1-7(5-10(9)17)2-4-12(20)25-13(15(23)24)8(14(21)22)6-11(18)19/h1-5,8,13,16-17H,6H2,(H,18,19)(H,21,22)(H,23,24)/p-3/b4-2- C02927 CPD-162 cpd01875 MNXM34982 2-Dehydro-D-xylonate 2-Dehydro-D-xylonate C5H7O6 163 ModelSEED -1 1 0 null 0 -221.76 0.567837 9:2.65;1:19.18;11:15.85;8:14.41;4:12.46 8:-3.39;11:-2.9;4:-3.87 null null null [O-]C(=O)C(=O)[C@H]([C@@H](CO)O)O NKOHBIIOWAKHMF-GBXIJSLDSA-M 28326;1069;19542 InChI=1S/C5H8O6/c6-1-2(7)3(8)4(9)5(10)11/h2-3,6-8H,1H2,(H,10,11)/p-1/t2-,3+/m1/s1 C02928 cpd01876 MNXM1796 2-Methyleneglutarate 2-Methyleneglutarate C6H6O4 142 ModelSEED -2 1 0 null 0 -141.94 0.624739 6:4.66;9:3.87 null null null [O-]C(=O)CCC(=C)C(=O)[O-] CWNNYYIZGGDCHS-UHFFFAOYSA-L 17207;11621;1205;19699;58056 InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)/p-2 C02930 2-CH2-GLUTARATE cpd01877 MNXM722775 3,4-Dihydroxypyridine 3,4-Dihydroxypyridine C5H5NO2 111 ModelSEED 0 1 0 null 0 -32 1.34254 6:8.05;4:14.71 4:-3.28;6:-6.16;8:2.88 null null null Oc1cnccc1O ZCUUVWCJGRQCMZ-UHFFFAOYSA-N 28630;11818;1511;20031;20048;29082;29053;11700;1389;19893 InChI=1S/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7) C02932;C03927 3-HYDROXY-4H-PYRID-4-ONE;DIHYDROXYPIRIDIN-CPD cpd01878 MNXM2780 3,5-Dichlorocatechol 3,5-Dichlorocatechol C6H4Cl2O2 178 ModelSEED 0 1 0 null 0 -60.1 1.55692 4:7.66;6:11.58 6:-6.38;4:-6.55 null null null Clc1cc(O)c(c(c1)Cl)O XSXYVLIPQMXCBV-UHFFFAOYSA-N 15788;11707;1401;19905 InChI=1S/C6H4Cl2O2/c7-3-1-4(8)6(10)5(9)2-3/h1-2,9-10H C02933 35-DICHLOROCATECHOL cpd01879 MNXM559 3dsphgn 3-Dehydrosphinganine C18H38NO2 300 ModelSEED 1 1 0 null 0 -50.42 1.36252 11:15.88;5:14.4 11:-2.75;9:7.54;6:-8 null null null CCCCCCCCCCCCCCCC(=O)[C@H](CO)[NH3+] KBUNOSOGGAARKZ-KRWDZBQOSA-O HMDB01480;HMDB62571 428182 17862;11776;11783;1489;19991;58299 InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/p+1/t17-/m0/s1 C02934 3dsphgn DEHYDROSPHINGANINE cpd01880 MNXM1252 3-Indoleacetaldoxime 3-Indoleacetaldoxime C10H10N2O 174 ModelSEED 0 1 0 null 0 46.67 3.53256 7:16.2;13:12.87 12:7.34;13:-3.73;2:-7.04 null null null O/N=C/Cc1c[nH]c2c1cccc2 ZLIGRGHTISHYNH-WUXMJOGZSA-N 17545;11840;1558;20086 InChI=1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2/b12-6+ C02937 INDOLE-3-ACETALDOXIME cpd01881 MNXM1746 ind3acnl 3-Indoleacetonitrile C10H8N2 156 ModelSEED 0 1 0 null 0 68.77 5.1611 8:14.33;5:18.88 3:-8.87 null null null N#CCc1c[nH]c2c1cccc2 DMCPFOBLJMLSNX-UHFFFAOYSA-N HMDB06524 17566;11841;1559;24804 InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 C02938 ind3acnl INDOLEYL-CPD cpd01882 MNXM471 ivcoa Isovaleryl-CoA C26H40N7O17P3S 848 ModelSEED -4 1 0 null 0 -782.78 3.5701 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null CC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C UYVZIWWBJMYRCD-ZMHDXICWSA-J HMDB01113 70715 15487;11856;14481;1598;20126;57345 InChI=1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,19-,20-,21+,25-/m1/s1 C02939 ivcoa ISOVALERYL-COA cpd01883 MNXM10085 3-Oxo-5alpha-steroid 3-Oxo-5alpha-steroid C19H30O 274 ModelSEED 0 1 0 null 0 -2.98 7.25719 20:-7.35 null null null O=C1CCC2([C@H](C1)CC[CH]1[CH]2CCC2([CH]1CCC2)C)C 13601;1622;20150 C02940 3-Oxo-5-Alpha-Steroids cpd01884 MNXM6842 3-Oxo-delta1-steroid 3-Oxo-delta1-steroid C19H28O 272 ModelSEED 0 1 0 null 0 6.03 7.13242 20:-4.9 null null null O=C1C=CC2([CH](C1)CC[CH]1[CH]2CCC2([CH]1CCC2)C)C LYQLGOGKDQKQAX-UHFFFAOYSA-N 1625;20156 InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h7,11,13,15-17H,3-6,8-10,12H2,1-2H3 C02941 cpd01885 MNXM36748 3-Oxo-hydroxysteroid 3-Oxo-hydroxysteroid C21H30O4 346 ModelSEED 0 1 0 null 0 -91.61 6.82165 25:14.06 25:-3.21;22:-4.85;24:-7.96;11:-0.26 null null null OCC(=O)[CH]1CC[C@@H]2[C@]1(C)C[CH](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C OMFXVFTZEKFJBZ-ZSAGEMKLSA-N InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16?,17?,19+,20-,21-/m0/s1 C02942 cpd01886 MNXM3490 3-Oxoglycyrrhetinate 3-Oxoglycyrrhetinate C30H43O4 467 ModelSEED -1 1 0 null 0 -110.04 12.6442 33:4.44;11:19.6 26:-7.47;12:-5.1 null null null O=C1C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CCC(=O)C([C@@H]1CC2)(C)C)C)C)C(=O)[O-] QGWDYPREORDRIT-LPXJIFNVSA-M 16404;11874;1638;20170;57760 InChI=1S/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21-,23+,26+,27-,28-,29+,30+/m0/s1 C02943 3-OXOGLYCYRRHETINATE cpd01887 MNXM3949 C12:1(C3)-COA (3Z)-Dodecenoyl-CoA C33H53N7O17P3S 944 ModelSEED -3 1 0 null 0 -747.27 3.73627 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null CCCCCCCC/C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O XEMIVMKTVGRFTD-REDSNERGSA-J HMDB04257;HMDB11645;HMDB62648 27989;11752;1680;19987;58543 InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h11-12,20-22,26-28,32,43-44H,4-10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b12-11-/t22-,26-,27-,28+,32-/m1/s1 C02944 CPD-7221 cpd01888 MNXM36982 3beta-Hydroxysteroid 3beta-Hydroxysteroid C19H32O 276 ModelSEED 0 1 0 null 0 -9.54 7.25562 20:18.3 20:-1.36 null null null O[C@H]1CCC2([CH](C1)CC[CH]1[CH]2CCC2([CH]1CCC2)C)C 35348;1725;20248;36836;71195 C02945 3-Beta-Hydroxysterols cpd01889 MNXM2083 4aabutn 4-Acetamidobutanoate C6H10NO3 144 ModelSEED -1 1 0 null 0 -114.09 0.715759 3:4.49;7:15.65 7:-0.38 null null null [O-]C(=O)CCCNC(=O)C UZTFMUBKZQVKLK-UHFFFAOYSA-M HMDB03681;HMDB06238;HMDB60265 11951;17645;1777;20303 InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)/p-1 C02946 4aabutn CPD-35 cpd01890 MNXM2787 4-Coumaroylshikimate 4-Coumaroylshikimate C16H15O7 319 ModelSEED -1 1 0 null 0 -193.74 1.54461 11:14.78;23:9.4;7:13.33;15:3.96 7:-3.47;11:-3.28;23:-5.95;13:-6.82 null null null O[C@H]1[C@H](OC(=O)/C=C/c2ccc(cc2)O)CC(=C[C@H]1O)C(=O)[O-] GVECSFFLZYNEBO-PDXJTRCTSA-M 16428;11980;1814;20350;57768 InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/p-1/b6-3+/t12-,13-,15-/m1/s1 C02947 CPD-412 cpd01891 MNXM4367 Propioin Propioin C6H12O2 116 ModelSEED 0 1 0 null 0 -68.88 0.387356 4:13.6;5:18.38 6:-7.94;4:-3.41 null null null CCC(=O)[CH](CC)O SKCYVGUCBRYGTE-UHFFFAOYSA-N 18351;11995;1866;20379 InChI=1S/C6H12O2/c1-3-5(7)6(8)4-2/h5,7H,3-4H2,1-2H3 C02948 CPD-1132 cpd01892 MNXM739 4hbcoa 4-Hydroxybenzoyl-CoA C28H37N7O18P3S 884 ModelSEED -3 1 0 null 0 -791.61 3.64474 26:2.01;22:1.46;57:8.64;30:2.62;21:6.72 57:-6.04;9:-3.48;17:3.94;8:-9.18 null null null O=C(NCCSC(=O)c1ccc(cc1)O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O LTVXPVBFJBTNIJ-TYHXJLICSA-J HMDB06467;HMDB60140 15500;12004;12005;1859;20399;40998;57356 InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1 C02949 4hbzcoa CPD-201 cpd01893 MNXM5557 5-Hydroxyxanthotoxin 5-Hydroxyxanthotoxin C12H8O5 232 ModelSEED 0 1 0 null 0 -109.45 3.1223 17:7.95 17:-6.24;6:-7.77;14:-7.13;11:-3.06 null null null COc1c2oc(=O)ccc2c(c2c1occ2)[O-] XPFCGZWOHNGDSP-UHFFFAOYSA-M 2082;78326 InChI=1S/C12H8O5/c1-15-12-10-7(4-5-16-10)9(14)6-2-3-8(13)17-11(6)12/h2-5,14H,1H3/p-1 C02951 CPD-15055 cpd01894 MNXM30230 5-Oxo-1,2-campholide 5-Oxo-1,2-campholide C10H14O3 182 ModelSEED 0 1 0 null 0 -110.87 6.19565 4:16.87 13:-6.92;12:-7.65 null null null O=C1C[CH]2C(=O)CC(O1)(C2(C)C)C UDJVKSCOEHSXBZ-QUBYGPBYSA-N 18130;12149;20617;2111;66896;66953 InChI=1S/C10H14O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m0/s1 C02952 +-5-oxo-1-2-campholide;--5-oxo-1-2-campholide cpd01895 MNXM722829 7,8-Dihydrobiopterin 7,8-Dihydrobiopterin C9H13N5O3 239 ModelSEED 0 1 0 null 0 -39.72 2.59694 7:11.2;3:19.77;15:13.8;10:10.42;17:15.73 10:-4.24;15:-3.57;4:3.67;3:-5.57;17:-2.98;5:-0.48 null null null C[C@@H]([C@@H](C1=Nc2c(NC1)nc([nH]c2=O)N)O)O FEMXZDUTFRTWPE-DZSWIPIPSA-N HMDB00038;HMDB02215 1497857 43029;43011;43025;43120;64277 InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m0/s1 C00268;C02953 CE2705 BIOPTERIN;CPD-14202 cpd01896 MNXM2495 6ampenc 6-Aminopenicillanate C8H11N2O3S 215 ModelSEED -1 1 0 null 0 -85.89 1.71259 11:2.92 13:6.7;3:-9.28 null null null [O-]C(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)[NH3+] NGHVIOIJCVXTGV-ALEPSDHESA-N HMDB60618 16705;20705;2172;30938;12207;20704;57869 InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1 C02954 6ampenc;6apa 6-AMINOPENICILLANATE cpd01897 MNXM39838 7beta-Hydroxysteroid 7beta-Hydroxysteroid C19H32O 276 ModelSEED 0 1 0 null 0 -9.54 7.25562 14:-0.61 null null null O[C@H]1C[CH]2CCCCC2([CH]2[CH]1[CH]1CCCC1(CC2)C)C 35349;13202;20802;2297 C02956 7-Beta-Hydroxysteroids cpd01898 MNXM15093 8-Oxodeoxycoformycin 8-Oxodeoxycoformycin C11H15N4O4 267 ModelSEED 1 1 0 null 0 -43.56 2.71992 18:14.1;14:10.41;16:19.7;19:14.94 9:1.1;7:-4.38;18:-3.14;6:7.23;19:-2.9;16:-9.49 null null null OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1[NH+]=CNCC2=O PNAAOYLIDNSLKV-NBEYISGCSA-O 27419;20812;2325 InChI=1S/C11H14N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-6,8-9,16-17H,1-3H2,(H,12,13)/p+1/t6-,8+,9+/m0/s1 C02957 cpd01899 MNXM972 Ceramide phosphate Ceramide phosphate C19H36NO6PR 406 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)COP(=O)([O-])[O-])O 1638840;5339515 13956;16197;13955;23067;3548;57674;84404 C02960 crmp_cho CPD-502 cpd01900 MNXM16983 Cytarabine Cytarabine C9H13N3O5 243 ModelSEED 0 1 0 null 0 -132.88 1.92951 16:14.96;9:12.95;14:14.2 17:-7.37;10:2.99;9:-3.6;14:-3.5;3:-4.25;16:-2.9 null null null OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1ccc(nc1=O)N UHDGCWIWMRVCDJ-CCXZUQQUSA-N HMDB15122;HMDB30167 28680;23532;4074;40824 InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1 C02961 CPD-15099 cpd01901 MNXM4545 all6p D-Allose 6-phosphate C6H12O9P 259 ModelSEED -1 1 0 null 0 -430.78 1.50566 4:6.77;14:15.07;16:13.92;11:13.03;15:11.61;3:1.78 16:-3.73;14:-3.51;15:-4.26;9:-4.09;11:-3.49 null null null O[CH]1O[C@H](COP(=O)([O-])[O-])[C@H]([C@H]([C@H]1O)O)O VFRROHXSMXFLSN-BGPJRJDNSA-L 17942;12907;20901;4094;58328 InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5-,6+/m0/s1 C02962 all6p cpd01902 MNXM6185 D-Glucosyl-D-mannose D-Glucosyl-D-mannose C12H22O11 342 ModelSEED 0 1 0 null 0 -376.76 3.02215 9:13.16;21:14.62;18:12.58;22:13.64;14:14.23;15:11.58 14:-3.73;21:-3.51;22:-3.49;11:-2.9;23:-2.9;9:-3.52 null null null OC[C@H]1O[C@@H](O)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O GUBGYTABKSRVRQ-FIYDWFNZSA-N 4174 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11-,12+/m1/s1 C02964 cpd01903 MNXM155042 D-Hexose 6-phosphate D-Hexose 6-phosphate C6H12O9P 259 ModelSEED -1 1 0 null 0 -430.78 1.50566 4:6.77;14:15.07;16:13.92;11:13.03;15:11.61;3:1.78 16:-3.73;14:-3.51;15:-4.26;9:-4.09;11:-3.49 null null null O[CH]1O[CH](COP(=O)([O-])[O-])[CH]([CH]([CH]1O)O)O NBSCHQHZLSJFNQ-KNZZERQRSA-L 4195;61567;61667 InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3?,4?,5?,6?/m1/s1 C02965 D-HEXOSE-6-PHOSPHATE cpd01904 MNXM2568 Decaprenol phosphate Decaprenol phosphate C50H82O4P 777 ModelSEED -1 1 0 null 0 21.63 5.06219 54:6.76;53:1.77 null null null C/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])[O-])/C)/C)/C)/C)/CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/C XBEJBEIXLWRYBT-DJNGBRKISA-L 16477;14107;23576;4350;57785;65079;66867 InChI=1S/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/p-2/b42-23+,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39- C02970 CPD-11994;DECAPRENOL-PHOSPHATE cpd01905 MNXM2373 Ethyl butyrylacetate Ethyl butyrylacetate C8H14O3 158 ModelSEED 0 1 0 null 0 -104.52 0.617535 2:10.84 8:-6.98;4:-7.9 null null null CCCC(=O)CC(=O)OCC KQWWVLVLVYYYDT-UHFFFAOYSA-N HMDB31307 18119;14227;23988;4894 InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3 C02975 ETHYL-3-OXOHEXANOATE cpd01907 MNXM2232 GDP-6-deoxy-D-talose GDP-6-deoxy-D-talose C16H23N5O15P2 587 ModelSEED -2 1 0 null 0 -636.85 3.67561 36:14.24;23:2.35;14:13.19;15:10.16;27:1.66;33:12.56 9:3.01;33:-3.74;36:-3.51;14:-3.66;15:-4.25;6:-1.18 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2O[C@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O LQEBEXMHBLQMDB-UUZHTGJLSA-L 16097;13331;21157;5218;57638 InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5-,7+,8-,9+,10-,11+,14-,15-/m1/s1 C02977 CPD-354 cpd01908 MNXM2527 glyc2p Glycerol 2-phosphate C3H8O6P 171 ModelSEED -1 1 0 null 0 -328.68 0.378192 7:6.73;10:15.16;9:14.49;6:1.73 10:-2.91;9:-2.91 null null null OCC(OP(=O)([O-])[O-])CO DHCLVCXQIBBOPH-UHFFFAOYSA-L HMDB02520 17270;14337;26704;42620;5451;58083 InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2 C02979 glyc2p CPD-536 cpd01909 MNXM6615 Hydroxyanthraquinone Hydroxyanthraquinone C14H8O3 224 ModelSEED 0 1 0 null 0 -39.36 2.87397 10:10.13 10:-3.74;12:-7.4;8:-8.24 null null null Oc1cccc2c1C(=O)c1ccccc1C2=O BTLXPCBPYBNQNR-UHFFFAOYSA-N 28877;19053;5799 InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H C02980 CPD-3301 cpd01910 MNXM4170 L-2-Hydroxyphytanate L-2-Hydroxyphytanate C20H39O3 327 ModelSEED -1 1 0 null 0 -102.87 1.2389 22:4.37;21:13.96 21:-3.81 null null null C[CH](CCC[CH]([C@@H](C(=O)[O-])O)C)CCC[CH](CCCC(C)C)C CGKMKXBKVBXUGK-LFVBFMBRSA-M 18164;13057;21206;6164;58398 InChI=1S/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)/p-1/t16?,17?,18?,19-/m0/s1 C02982 L-2-HYDROXYPHYTANATE cpd01911 MNXM3055 Abrine Abrine C12H14N2O2 218 ModelSEED 0 1 0 null 0 -16.45 1.81013 14:2.16;7:16.16 13:10.64;2:-6.32 null null null C[NH2+][C@H](C(=O)[O-])Cc1c[nH]c2c1cccc2 CZCIKBSVHDNIDH-NSHDSACASA-N 15334;13058;21207;6166;57283;85908;86128 InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1 C02983;C16831 Nmtrp CPD-392;N-METHYLTRYPTOPHAN cpd01912 MNXM722751 fuc1p-L L-Fucose 1-phosphate C6H11O8P 243 ModelSEED -2 1 0 null 0 -394.55 1.46971 4:6.52;3:1.48;15:13.6;10:12.67;13:14.94 8:-4.04;15:-3.47;10:-3.74;13:-3.51 null null null O[C@@H]1[C@H](O[C@H]([C@H]([C@H]1O)O)C)OP(=O)([O-])[O-] PTVXQARCLQPGIR-SXUWKVJYSA-L HMDB01265 6787542 12387;28319;12212;21294;6218;57268 InChI=1S/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/p-2/t2-,3+,4+,5-,6+/m0/s1 C02985 fuc1p__L CPD-488 cpd01913 MNXM8822 L-Glutaminyl-peptide L-Glutaminyl-peptide C7H11N3O4R 202 ModelSEED -1 1 0 null 0 10000000 10000000 null null null NC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])*)*)[NH3+] 16127;13111;6228 C02986 Protein-L-glutamine cpd01914 MNXM2246 metox L-Methionine S-oxide C5H11NO3S 165 ModelSEED 0 1 0 null 0 10000000 10000000 5:1.74 4:9.31;10:-6.38 null null null CS(=O)CC[C@@H](C(=O)[O-])[NH3+] QEFRNWWLZKMPFJ-YGVKFDHGSA-N 5676943 17016;13142;21361;6272 InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1 C02989 metox;metsox_S__L L-Methionine-sulfoxides cpd01915 MNXM787 L-Palmitoylcarnitine L-Palmitoylcarnitine C23H45NO4 399 ModelSEED 0 1 0 null 0 -80.6 2.47028 14:4.22 9:-7.06 null null null CCCCCCCCCCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)[O-] XOMRRQXKHMYMOC-OAQYLSRUSA-N HMDB00222;HMDB00846 201034;201050 17490;13150;21369;6281 InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m1/s1 C02990 CPD-419 cpd01916 MNXM1929 L-Rhamno-1,4-lactone L-Rhamno-1,4-lactone C6H10O5 162 ModelSEED 0 1 0 null 0 -179.55 1.10338 8:14.76;6:13.94;10:12.04 10:-4.08;8:-2.98;11:-7.45;6:-3.55 null null null C[C@@H]([C@@H]1OC(=O)[C@@H]([C@@H]1O)O)O VASLEPDZAKCNJX-KLVWXMOXSA-N 17937;13156;13159;15752;21377;58327;6288;6291 InChI=1S/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3/t2-,3-,4+,5-/m0/s1 C02991 L-RHAMNONO-14-LACTONE cpd01917 MNXM4649 Kyotorphin Kyotorphin C15H24N5O4 338 ModelSEED 1 1 0 null 0 -107.15 2.06063 13:9.5;18:3.01;11:15.52 11:-4.69;24:12.1;13:-5.96;21:-0.75;9:7.3 null null null O=C([C@H](Cc1ccc(cc1)O)[NH3+])N[C@H](C(=O)[O-])CCCNC(=[NH2+])N JXNRXNCCROJZFB-RYUDHWBXSA-O HMDB05768 17537;13184;21416;6316;58184 InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/p+1/t11-,12-/m0/s1 C02993 CPD-210 cpd01918 MNXM4031 L-Xylono-1,4-lactone L-Xylono-1,4-lactone C5H8O5 148 ModelSEED 0 1 0 null 0 -179.36 1.09081 6:13.97;8:14.9;9:12.04 6:-3.54;9:-4.08;8:-2.91;10:-7.45 null null null OC[C@@H]1OC(=O)[C@H]([C@@H]1O)O CUOKHACJLGPRHD-NUNKFHFFSA-N 18118;13188;21422;6324 InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4-/m0/s1 C02994 L-XYLONO-14-LACTONE cpd01919 MNXM2394 malt6p maltose-6-phosphate C12H21O14P 421 ModelSEED -2 1 0 null 0 -589.26 2.98672 26:6.77;18:12.59;22:13.17;9:13.68;15:11.58;25:1.78 18:-3.74;14:-3.73;21:-3.51;15:-4.26;22:-3.49;9:-3.52 null null null OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](COP(=O)([O-])[O-])[C@H]([C@@H]([C@H]1O)O)O)O)O ITPHOIFCAFNCLL-ASMJPISFSA-L 111006;15703;14569;25142;6669;6670;57478;91177 InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1 C02995 malt6p CPD-1244;CPD-15982 cpd01920 MNXM161176 Meclofenamate sodium Meclofenamate sodium Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 2:17.05;19:3.79 2:-5.13 null null null [O-]C(=O)c1ccccc1Nc1c(Cl)ccc(c1Cl)C.[Na] OGPIIGMUPMPMNT-UHFFFAOYSA-M 6711 InChI=1S/C14H11Cl2NO2.Na/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19;/h2-7,17H,1H3,(H,18,19);/q;+1/p-1 C02996 cpd01921 MNXM4710 N-Acetyl-L-histidine N-Acetyl-L-histidine C8H10N3O3 196 ModelSEED -1 1 0 null 0 -75.23 1.29368 9:16.04;6:13.1;10:3.03 4:6.55;9:-4.48 null null null [O-]C(=O)[C@@H](NC(=O)C)Cc1c[nH]cn1 KBOJOGQFRVVWBH-ZETCQYMHSA-M 16437;12462;21554;7153;57772 InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-1/t7-/m0/s1 C02997 CPD-424 cpd01922 MNXM168498 N-Acetylaralkylamine N-Acetylaralkylamine C2H4NOR 59 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)C 21603;7195 cpd01923 MNXM163857 acmama N-Acetylmuramoyl-Ala C14H23N2O9 363 ModelSEED -1 1 0 null 0 -306.77 2.04569 18:14.51;24:2.99;6:15.51;11:11.95;19:15;8:13.4 4:-3.33;6:-4.17;10:-4.17;8:-3.49;18:-2.9;11:-4.13 null null null OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)NC(=O)C ICMUIFDBEVJCQA-GQQBCVOHSA-M HMDB60494 InChI=1S/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,20)(H,16,18)(H,21,22)/p-1/t5-,6-,8-,9-,10-,11-,14+/m1/s1 C02999 cpd01924 MNXM4721 N-Benzoyl-D-arginine N-Benzoyl-D-arginine C13H18N4O3 278 ModelSEED 0 1 0 null 0 -69.67 2.00322 11:15.17;8:2.91 10:12.07;2:-0.75;11:-3.79 null null null [O-]C(=O)[C@H](NC(=O)c1ccccc1)CCCNC(=[NH2+])N RSYYQCDERUOEFI-SNVBAGLBSA-N 16820;12489;21679;7250;57908 InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m1/s1 C03001 N-BENZOYL-D-ARGININE cpd01925 MNXM4726 N-Caffeoylputrescine N-Caffeoylputrescine C13H19N2O3 251 ModelSEED 1 1 0 null 0 -60.1 1.47465 11:12.39;12:15.52;9:8.63 12:-0.28;11:-6.28;18:9.93;9:-6.3 null null null [NH3+]CCCCNC(=O)/C=C/c1ccc(c(c1)O)O KTZNZCYTXQYEHT-GQCTYLIASA-O 17417;12494;21684;7254;58138 InChI=1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/p+1/b6-4+ C03002 CPD-411 cpd01926 MNXM4695 N-Glucosylnicotinate N-Glucosylnicotinate C12H15NO7 285 ModelSEED 0 1 0 null 0 -204.34 2.09351 17:13.41;19:2.76;14:14.55;9:12.23;18:15.15 9:-3.98;17:-3.5;3:-4.83;18:-2.9;14:-3.55 null null null OC[C@H]1O[C@@H]([n+]2cccc(c2)C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O CRXJVFIHZPTDKA-KAMPLNKDSA-N 15917;12598;21720;49124;49125;7285 InChI=1S/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/t7-,8-,9+,10-,11-/m1/s1 C03003 CPD-446 cpd01927 MNXM1681 N-Hydroxy-L-tyrosine N-Hydroxy-L-tyrosine C9H10NO4 196 ModelSEED -1 1 0 null 0 -115.28 1.04243 14:9.5;11:2.42;13:15.71 13:-2.52;14:-5.96;9:4.16 null null null ON[C@H](C(=O)[O-])Cc1ccc(cc1)O CNIUEVQJABPUIJ-QMMMGPOBSA-M HMDB38750 28089;12512;12602;21737;7297;90351;58547 InChI=1S/C9H11NO4/c11-7-3-1-6(2-4-7)5-8(10-14)9(12)13/h1-4,8,10-11,14H,5H2,(H,12,13)/p-1/t8-/m0/s1 C03004 CPD-267 cpd01928 MNXM3318 N-Methylanthranilate N-Methylanthranilate C8H8NO2 150 ModelSEED -1 1 0 null 0 -44.18 1.0303 10:4.85;4:19.63 4:1.97 null null null CNc1ccccc1C(=O)[O-] WVMBPWMAQDVZCM-UHFFFAOYSA-M HMDB32609 16394;7313;36557;12606;19420;21762 InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)/p-1 C03005 CPD-402 cpd01929 MNXM63966 N-Propionylimidazole N-Propionylimidazole C6H8N2O 124 ModelSEED 0 1 0 null 0 4.97 1.32986 8:2.87 null null null CCC(=O)n1cncc1 GDBUORNHWAZSNU-UHFFFAOYSA-N 27449;21783;7335 InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3 C03007 cpd01930 MNXM64052 N3'-Acetylgentamicin N3'-Acetylgentamicin C19H39N4O11 499 ModelSEED 3 1 0 null 0 -347.46 3.82942 30:14.75;17:13.23;6:12.76;26:14.14;33:13.63 9:7.69;26:-3.23;25:8.31;6:-3.48;30:-3.38;15:9.65 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@@H]([C@H]([C@@H]2O)NC(=O)C)O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)[NH3+] KEIJCRBIDGPDMU-VSTVETRJSA-Q InChI=1S/C19H36N4O11/c1-5(25)23-11-8(26)4-31-19(14(11)29)34-17-7(21)2-6(20)16(15(17)30)33-18-10(22)13(28)12(27)9(3-24)32-18/h6-19,24,26-30H,2-4,20-22H2,1H3,(H,23,25)/p+3/t6-,7+,8-,9+,10+,11+,12+,13+,14-,15-,16+,17-,18+,19-/m0/s1 cpd01931 MNXM64055 N3'-Acetyltobramycin N3'-Acetyltobramycin C20H43N5O10 513 ModelSEED 4 1 0 null 0 -310.59 3.84472 34:14.47;24:13.89;7:13.41;15:12.88 29:8.55;35:9.14;9:7.79;18:9.78;24:-3.36;34:-3.11 null null null OC[CH]1O[CH](O[CH]2[CH]([NH3+])C[CH]([CH]([CH]2O)O[CH]2O[CH](C[NH3+])[CH](C[CH]2[NH3+])O)[NH3+])[CH]([CH]([CH]1O)NC(=O)C)O WHRNNCGBVLLCHM-UHFFFAOYSA-R InChI=1S/C20H39N5O10/c1-6(27)25-13-14(29)12(5-26)33-20(15(13)30)35-18-8(23)2-7(22)17(16(18)31)34-19-9(24)3-10(28)11(4-21)32-19/h7-20,26,28-31H,2-5,21-24H2,1H3,(H,25,27)/p+4 C03010 cpd01932 MNXM842 1,2-Naphthalenediol 1,2-Naphthalenediol C10H8O2 160 ModelSEED 0 1 0 null 0 -39.569 2.14909 8:8.44;12:12.29 12:-6.31;8:-6.4 null null null Oc1ccc2c(c1O)cccc2 NXPPAOGUKPJVDI-UHFFFAOYSA-N HMDB60497 17435;14639;18895;49554;7473 InChI=1S/C10H8O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,11-12H C03012 npthld NAPHTHALENE-12-DIOL cpd01933 MNXM4748 O-Carbamoyl-L-serine O-Carbamoyl-L-serine C4H8N2O4 148 ModelSEED 0 1 0 null 0 -170.21 0.700431 9:15.07;6:1.76 9:-1.21;4:8.6 null null null NC(=O)OC[C@@H](C(=O)[O-])[NH3+] MYFVWSDZEBSNKM-REOHCLBHSA-N 15970;12689;21950;7677;57594 InChI=1S/C4H8N2O4/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1 C03015 CPD-677 cpd01934 MNXM722782 O-Propionylcarnitine O-Propionylcarnitine C10H19NO4 217 ModelSEED 0 1 0 null 0 -101.66 2.04895 14:4.19 9:-7.05 null null null CCC(=O)O[CH](C[N+](C)(C)C)CC(=O)[O-] UFAHZIUFPNSHSL-MRVPVSSYSA-N HMDB00824;HMDB62514 390274 28867;21972;7701;53210;85465 InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m1/s1 C03017 cpd01935 MNXM5264 Phorbol 13-butanoate Phorbol 13-butanoate C24H34O7 434 ModelSEED 0 1 0 null 0 -215.46 9.631 29:15.16;18:14.23;10:13.62;27:12.75 18:-3.27;10:-3.33;27:-3.75;29:-2.76;16:-7.1;30:-6.01 null null null CCCC(=O)O[C@@]12[C@H](O)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@]1([C@H]3C=C(C1=O)C)O)O FZXHDWWEDNRATG-JUDMOCROSA-N 17727;14790;26017;8119 InChI=1S/C24H34O7/c1-6-7-17(26)31-24-18(21(24,4)5)15-9-14(11-25)10-22(29)16(8-12(2)19(22)27)23(15,30)13(3)20(24)28/h8-9,13,15-16,18,20,25,28-30H,6-7,10-11H2,1-5H3/t13-,15+,16-,18-,20-,22-,23-,24-/m1/s1 C03019 PHORBOL-13-BUTANOATE cpd01936 MNXM2289 Testosterone acetate Testosterone acetate C21H30O3 330 ModelSEED 0 1 0 null 0 -62.44 6.88796 21:-4.81;24:-7.01 null null null CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C DJPZSBANTAQNFN-PXQJOHHUSA-N HMDB62780 16524;15215;26884;9462 InChI=1S/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3/t16-,17-,18-,19-,20-,21-/m0/s1 C03027 CPD-271 cpd01937 MNXM1341 thmtp Thiamin triphosphate C12H17N4O10P3S 502 ModelSEED -2 1 0 null 0 -576.32 2.57861 21:3.01;28:1.84;25:0.85;29:7.72 14:5.54;8:-8.85;12:-2.15 null null null Cc1ncc(c(n1)N)C[n+]1csc(c1C)CCOP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-] IWLROWZYZPNOFC-UHFFFAOYSA-K HMDB01512 964965 18284;15232;26946;58938;9534 InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p-3 C03028 thmtp CPD-611 cpd01938 MNXM3114 Uracil 5-carboxylate Uracil 5-carboxylate C5H3N2O4 155 ModelSEED -1 1 0 null 0 -142.48 1.55473 8:2.8;7:12.66;5:8.41 7:-3.47;5:-5.95 null null null [O-]C(=O)c1c[nH]c(=O)[nH]c1=O ZXYAAVBXHKCJJB-UHFFFAOYSA-M 17477;15289;27211;27212;9883;58159 InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/p-1 C03030 CPD-629 cpd01939 MNXM13238 Uridine 2'-phosphate Uridine 2'-phosphate C9H12N2O9P 323 ModelSEED -1 1 0 null 0 -397.77 1.88329 17:6.71;16:1.71;12:9.4;10:13.39;20:14.85 3:-6.85;12:-5.7;20:-2.9;4:-3.77;10:-3.52 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)([O-])[O-])n1ccc(=O)[nH]c1=O HQIDPEYTETUCNF-XVFCMESISA-L HMDB11641 28070;27228;46247;9894;77802 InChI=1S/C9H13N2O9P/c12-3-4-6(14)7(20-21(16,17)18)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1 C03031 CPD-3723 cpd01940 MNXM48206 alpha-Cyclopiazonate alpha-Cyclopiazonate C20H19N2O3 335 ModelSEED -1 1 0 null 0 10000000 10000000 4:15.98;15:17.12;23:6.62 23:-6.46;10:-7.79;14:-5.27;20:-9.23 null null null CC(=O)C1=C([O-])[C@H]2N(C1=O)C([C@H]1[C@@H]2c2c[nH]c3c2c(C1)ccc3)(C)C 38615;23498;23499 C03032 cpd01941 MNXM3267 dTDP-D-galacturonate dTDP-D-galacturonate C16H21N2O17P2 575 ModelSEED -3 1 0 null 0 -766.34 2.92536 20:2.42;9:9.36;36:3.36;31:12.66;24:1.67;35:13.54 9:-5.74;31:-3.74;35:-3.54;13:-3.14;34:-3.52 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@H]1O)O)O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O WNUWWHMCMPDGLG-PCKFEYPISA-K 17262;10522;14087;23551;58081 InChI=1S/C16H24N2O17P2/c1-5-3-18(16(26)17-13(5)23)8-2-6(19)7(32-8)4-31-36(27,28)35-37(29,30)34-15-11(22)9(20)10(21)12(33-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,27,28)(H,29,30)(H,17,23,26)/p-3/t6-,7+,8+,9-,10+,11+,12-,15?/m0/s1 C03034 CPD-361 cpd01942 MNXM837 gamma-Linolenoyl-CoA gamma-Linolenoyl-CoA C39H61N7O17P3S 1024 ModelSEED -3 1 0 null 0 -692.83 4.03686 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O XZQYPTBYQYZGRU-FHDVEODPSA-J HMDB06368;HMDB62539 2046042 15508;10574;12405;24198;57363 InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,14-15,26-28,32-34,38,49-50H,4-7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1 C03035 GAMMA-LINOLENOYL-COA cpd01943 MNXM13490 2,5-Diketocamphane 2,5-Diketocamphane C10H14O2 166 ModelSEED 0 1 0 null 0 -69.97 6.16624 9:17.12 12:-7.17;11:-7.85 null null null O=C1CC2(C([CH]1CC2=O)(C)C)C UDIUFGIXIGLRSM-WKEGUHRASA-N 15392;10755;13;18439;19384;36775 InChI=1S/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10-/m0/s1 C03037 CPD-864 cpd01944 MNXM30171 (+)-trans-Piperitenol (+)-trans-Piperitenol C10H18O 154 ModelSEED 0 1 0 null 0 -11.17 0.890936 6:18.76 6:-1.15 null null null CC1=C[C@@H]([C@H](CC1)C(C)C)O HPOHAUWWDDPHRS-ZJUUUORDSA-N 60 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3/t9-,10+/m1/s1 C03039 cpd01945 MNXM3762 (R)-2-Hydroxystearate (R)-2-Hydroxystearate C18H35O3 299 ModelSEED -1 1 0 null 0 -98.87 1.34089 11:4.26;9:14.22 9:-3.7 null null null CCCCCCCCCCCCCCCC[C@H](C(=O)[O-])O KIHBGTRZFAVZRV-QGZVFWFLSA-M 15913;10975;18653;312;57562 InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m1/s1 C03042 R-2-HYDROXYSTEARATE cpd01946 MNXM2303 (R)-6-Hydroxynicotine (R)-6-Hydroxynicotine C10H14N2O 178 ModelSEED 0 1 0 null 0 42.33 1.65623 13:11.17 3:7.83;13:-7.06;11:0.04 null null null C[NH+]1CCC[C@@H]1c1ccc(=O)[nH]c1 ATRCOGLZUCICIV-SECBINFHSA-O 18226;12408;18676;334;58413 InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/p+1/t9-/m1/s1 C03043 R-6-HYDROXYNICOTINE cpd01947 MNXM2757 btd-RR (R,R)-2,3-butanediol C4H10O2 90 ModelSEED 0 1 0 null 0 -80.14 0.452398 4:14.36;6:15.71 6:-2.95;4:-2.95 null null null C[C@H]([C@H](O)C)O OWBTYPJTUOEWEK-QWWZWVQMSA-N HMDB33007 16982;11017;18709;357;41249 InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1 C03044 BUTANEDIOL cpd01948 MNXM3769 (S)-2-Hydroxystearate (S)-2-Hydroxystearate C18H35O3 299 ModelSEED -1 1 0 null 0 -98.87 1.34089 11:4.26;9:14.22 9:-3.7 null null null CCCCCCCCCCCCCCCC[C@@H](C(=O)[O-])O KIHBGTRZFAVZRV-KRWDZBQOSA-M HMDB62549 18129;11037;18741;383;19660;58386;76724;19659 InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m0/s1 C03045 S-2-HYDROXYSTEARATE cpd01949 MNXM3413 (S,S)-2,3-Butanediol (S,S)-2,3-Butanediol C4H10O2 90 ModelSEED 0 1 0 null 0 -80.14 0.452398 4:14.36;6:15.71 6:-2.95;4:-2.95 null null null C[C@@H]([C@@H](O)C)O OWBTYPJTUOEWEK-IMJSIDKUSA-N 16812;11023;18805;445 InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m0/s1 C03046 CPD-346 cpd01950 MNXM4220 1,4-Diguanidinobutane 1,4-Diguanidinobutane C6H18N6 174 ModelSEED 2 1 0 null 0 17.76 3.05271 2:-0.92;9:-0.34;4:12.64;12:12.04 null null null NC(=[NH2+])NCCCCNC(=[NH2+])N HGMDNMBBCKDWTQ-UHFFFAOYSA-P 16652;11172;18931;537;57848 InChI=1S/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)/p+2 C03047 CPD-595 cpd01951 MNXM4252 13-Hydroxydocosanoate 13-Hydroxydocosanoate C22H43O3 355 ModelSEED -1 1 0 null 0 -92.39 1.68712 24:4.95;5:18.48 5:-1.27 null null null CCCCCCCCC[CH](CCCCCCCCCCCC(=O)[O-])O BYCZEMFWXYCUSJ-UHFFFAOYSA-M 11320;17314;19147;750 InChI=1S/C22H44O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h21,23H,2-20H2,1H3,(H,24,25)/p-1 C03049 CPD-802 cpd01952 MNXM6649 16beta-Hydroxysteroid 16beta-Hydroxysteroid C19H32O2 292 ModelSEED 0 1 0 null 0 -49.38 7.18835 21:18.3;19:18.56 21:-1.6;19:-0.99 null null null O[CH]1CCC2([CH](C1)CC[CH]1[CH]2CCC2([CH]1C[C@@H](C2)O)C)C 17354;11334;19166;779 C03050 16-BETA-HYDROXYSTEROID cpd01953 MNXM33675 17beta-Hydroxysteroid 17beta-Hydroxysteroid C19H32O2 292 ModelSEED 0 1 0 null 0 -49.38 7.18835 21:18.3;19:19.38 19:-0.76;21:-1.48 null null null O[CH]1CCC2([CH](C1)CC[CH]1[CH]2CCC2([CH]1CC[C@@H]2O)C)C 35343;19176;794 C03051 cpd01954 MNXM2176 2,3-Dihydrogossypetin 2,3-Dihydrogossypetin C15H11O8 319 ModelSEED -1 1 0 null 0 -223.91 2.7813 15:6.55;23:14.14;10:11.57;13:12.89;22:12.31;21:8.62 22:-6.29;13:-3.89;10:-3.75;5:-7.3;23:-5.39;21:-6.3 null null null Oc1ccc(cc1O)[C@H]1Oc2c(O)c(O)cc(c2C(=O)[CH]1O)O ZHPLPRUARZZBET-UONOGXRCSA-N 16965;11422;19313;879 InChI=1S/C15H12O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,13-14,16-20,22H/t13-,14+/m0/s1 C03052 23-DIHYDROGOSSYPETIN cpd01955 MNXM2721 2,6-Dihydroxypyridine 2,6-Dihydroxypyridine C5H5NO2 111 ModelSEED 0 1 0 null 0 -32 1.34254 7:12.76;5:10.74 1:-0.21;7:-7.11;5:-7.11 null null null Oc1cccc(=O)[nH]1 WLFXSECCHULRRO-UHFFFAOYSA-N 17681;11457;19402;953 InChI=1S/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8) C03056 CPD-123 cpd01956 MNXM1883 o-Formylbenzoic acid o-Formylbenzoic acid C8H5O3 149 ModelSEED -1 1 0 null 0 -82.98 0.992027 10:4.16 8:-7.23 null null null O=Cc1ccccc1C(=O)[O-] DYNFCHNNOHNJFG-UHFFFAOYSA-M 17605;1037;11538;19497;58203 InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)/p-1 C03057 CPD-1131 cpd01957 MNXM3159 2-Hydroxyglutaryl-CoA 2-Hydroxyglutaryl-CoA C26H38N7O20P3S 893 ModelSEED -4 1 0 null 0 -898.46 3.57916 30:2.61;56:4.31;26:2.01;23:1.46;22:6.72 9:-3.48;17:3.71;8:-9.18 null null null O=C(NCCSC(=O)[CH](CCC(=O)[O-])O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O ITRSBJZNLOYNNR-RMNRSTNRSA-I 28578;1161;19639;78628 InChI=1S/C26H42N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,34,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-5/t13?,14-,18-,19-,20+,24-/m1/s1 C03058 cpd01958 MNXM56902 2-Hydroxymethylserine 2-Hydroxymethylserine C4H9NO4 135 ModelSEED 0 1 0 null 0 -161.99 0.483612 6:1.87;9:15.2;8:14.53 8:-2.96;9:-2.96;5:8.66 null null null OCC(C(=O)[O-])(CO)[NH3+] ZRPDXDBGEYHEBJ-UHFFFAOYSA-N 28187;1166;19651;79003 InChI=1S/C4H9NO4/c5-4(1-6,2-7)3(8)9/h6-7H,1-2,5H2,(H,8,9) C03059 OH-CH3-SER cpd01959 MNXM4299 2-O-Caffeoylglucarate 2-O-Caffeoylglucarate C15H14O11 370 ModelSEED -2 1 0 null 0 -373.81 1.59042 12:8.65;26:3.49;24:2.79;17:13.82;22:13.05;13:12.27 19:-3.54;22:-4.08;13:-6.28;4:-6.84;12:-6.3;17:-3.55 null null null O=C(O[C@H]([C@H]([C@@H]([C@@H](C(=O)[O-])O)O)O)C(=O)[O-])/C=C/c1ccc(c(c1)O)O OMIXKOJEIRRAJW-CDEBNWADSA-L 17470;11484;1227;19429;58157 InChI=1S/C15H16O11/c16-7-3-1-6(5-8(7)17)2-4-9(18)26-13(15(24)25)11(20)10(19)12(21)14(22)23/h1-5,10-13,16-17,19-21H,(H,22,23)(H,24,25)/p-2/b4-2+/t10-,11-,12-,13+/m0/s1 C03062 2-O-CAFFEOYLGLUCARATE cpd01960 MNXM723698 2-Oxohept-3-enedioate 2-Oxohept-3-enedioate C7H6O5 170 ModelSEED -2 1 0 null 0 -164.85 0.661713 8:2.87;11:4.09 6:-9.88 null null null [O-]C(=O)CC/C=C\C(=O)C(=O)[O-] HYVSZVZMTYIHKF-IWQZZHSRSA-L 1254;17205;11639;19750;48061;48062 InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,9,10)(H,11,12)/p-2/b3-1- C03063 2ohed CPD-786 cpd01961 MNXM3483 3-Dehydro-L-threonate 3-Dehydro-L-threonate C4H5O5 133 ModelSEED -1 1 0 null 0 -187.8 0.373287 9:14.09;4:12.58;7:3.1 9:-3.23;4:-4.4;6:-8.68 null null null [O-]C(=O)[C@@H](C(=O)CO)O SCSGVVIUUUPOOJ-GSVOUGTGSA-M 16943;11778;1483;19993;57958 InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/p-1/t3-/m1/s1 C03064 CPD-363 cpd01962 MNXM4332 3-Guanidinopropanoate 3-Guanidinopropanoate C4H9N3O2 131 ModelSEED 0 1 0 null 0 -74.22 1.53039 3:3.98 9:12.62;6:-1.46 null null null [O-]C(=O)CCNC(=[NH2+])N KMXXSJLYVJEBHI-UHFFFAOYSA-N HMDB13222 15968;11797;1507;20026;57593 InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7) C03065 CPD-594 cpd01963 MNXM4336 3-Hydroxy-L-glutamate 3-Hydroxy-L-glutamate C5H8NO5 162 ModelSEED -1 1 0 null 0 -202.17 0.452682 4:14.78;10:4.02;8:1.67 6:9;4:-3.07 null null null [O-]C(=O)C[CH]([C@@H](C(=O)[O-])[NH3+])O LKZIEAUIOCGXBY-AOIFVJIMSA-M 17652;11822;20053;32809;1529;20054;32810 InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2?,4-/m0/s1 C03066 CPD-48 cpd01964 MNXM2483 3-Hydroxybenzaldehyde 3-Hydroxybenzaldehyde C7H6O2 122 ModelSEED 0 1 0 null 0 -39.83 0.902703 9:8.94 9:-5.99;7:-7.13 null null null O=Cc1cccc(c1)O IAVREABSGIHHMO-UHFFFAOYSA-N 16207;11827;1537;20062 InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H C03067 3-OH-BENZALDEHYDE cpd01965 MNXM36527 3-Hydroxyhexobarbital 3-Hydroxyhexobarbital C12H16N2O4 252 ModelSEED 0 1 0 null 0 -83.45 2.05119 16:7.28 16:-6.18;8:-7.56;10:-5.88 null null null O=C1N(C)C(=O)C(C(=O)N1O)(C)C1=CCCCC1 RZUZYLDTVQVRPF-UHFFFAOYSA-N 1543 InChI=1S/C12H15N2O4/c1-12(8-6-4-3-5-7-8)9(15)13(2)11(17)14(18)10(12)16/h6H,3-5,7H2,1-2H3/q-1 C03068 cpd01966 MNXM389 3mb2coa Dimethylacryloyl-CoA C26H38N7O17P3S 846 ModelSEED -4 1 0 null 0 -762.53 3.58421 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=C(NCCSC(=O)C=C(C)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O BXIPALATIYNHJN-ZMHDXICWSA-J HMDB01493 70744 15486;11853;11858;1599;20128;23802;27728;4615;57344 InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,19-,20-,21+,25-/m1/s1 C03069 3mb2coa 3-METHYL-CROTONYL-COA cpd01967 MNXM3488 3-Oxo-5beta-cholanate 3-Oxo-5beta-cholanate C24H37O3 373 ModelSEED -1 1 0 null 0 -79.75 7.18889 26:4.79 25:-7.35 null null null [O-]C(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2)C KIQFUORWRVZTHT-OPTMKGCMSA-M 11867;17639;1623;20151;20152 InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1 C03070 3-OXO-5-BETA-CHOLANATE cpd01968 MNXM2079 3-aci-Nitropropanoate 3-aci-Nitropropanoate C3H3NO4 117 ModelSEED -2 1 0 null 0 10000000 10000000 8:6.3;3:3.66 6:-5.02 null null null [O-]C(=O)C/C=N(/O)\[O-] DCSLGQYKPBZRHI-UHFFFAOYSA-M HMDB34259 136067;16348;10434;11864;1611;20145;22852;28336;39918;16775;11751;1673;19955;57892;59899 InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h2H,1H2,(H,5,6)(H,7,8)/p-1 C03071;C05669 CPD-321;CPD-8147 cpd01969 MNXM36923 3alpha-Hydroxysteroid 3alpha-Hydroxysteroid C19H32O 276 ModelSEED 0 1 0 null 0 -9.54 7.25562 20:18.3 20:-1.36 null null null O[C@@H]1CCC2([CH](C1)CC[CH]1[CH]2CCC2([CH]1CCC2)C)C 35347;1715;20240;36835;71194 C03072 3-alpha-Hydroxysteroids cpd01970 MNXM10139 4'-O-Methylisoflavone 4'-O-Methylisoflavone C16H12O3 252 ModelSEED 0 1 0 null 0 -14.43 2.20369 8:-7.87;17:-6.27 null null null COc1ccc(cc1)c1coc2c(c1=O)cccc2 133959;1734;11914;20254 C03074 4-Methoxyisoflavones cpd01971 MNXM37361 4-Bromophenyl acetate 4-Bromophenyl acetate C8H6BrO2 214 ModelSEED -1 1 0 null 0 -45.36 1.52385 9:3.75 null null null [O-]C(=O)Cc1ccc(cc1)Br QOWSWEBLNVACCL-UHFFFAOYSA-M 1790 InChI=1S/C8H7BrO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)/p-1 C03076 cpd01972 MNXM1801 4-Chlorophenylacetate 4-Chlorophenylacetate C8H6ClO2 169 ModelSEED -1 1 0 null 0 -55.24 0.955308 9:3.77 null null null [O-]C(=O)Cc1ccc(cc1)Cl CDPKJZJVTHSESZ-UHFFFAOYSA-M 16237;11975;11976;20342;30749;1809;20343 InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)/p-1 C03077 CPD-1786 cpd01973 MNXM2617 4gudbd 4-Guanidinobutanamide C5H13N4O 145 ModelSEED 1 1 0 null 0 -30.16 1.68834 3:16.55 7:-0.56;10:12.51;3:-1.19 null null null NC(=O)CCCNC(=[NH2+])N YHVFECVVGNXFKO-UHFFFAOYSA-O 18062;11990;1833;20371;58365 InChI=1S/C5H12N4O/c6-4(10)2-1-3-9-5(7)8/h1-3H2,(H2,6,10)(H4,7,8,9)/p+1 C03078 4gudbd 4-GUANIDO-BUTYRAMIDE cpd01974 MNXM2489 4hglu 4-Hydroxy-L-glutamate C5H8NO5 162 ModelSEED -1 1 0 null 0 -202.17 0.452682 9:14.19;5:1.68;10:3.61 4:9.16;9:-3.72 null null null [O-]C(=O)[CH](C[C@@H](C(=O)[O-])[NH3+])O HBDWQSHEVMSFGY-SCQFTWEKSA-M HMDB02273;HMDB01344 16338;11998;20389;32811;1851;20390;32812 InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2-,3?/m0/s1 C03079 4hglu cpd01975 MNXM165295 4-Hydroxyhydratropate 2-(4-Hydroxyphenyl)-propionate C9H9O3 165 ModelSEED -1 1 0 null 0 -89.55 0.882036 12:9.5;7:4.08 12:-5.96 null null null C[CH](c1ccc(cc1)O)C(=O)[O-] ZHMMPVANGNPCBW-UHFFFAOYSA-M HMDB41683 1868 InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)/p-1 C03080 cpd01976 MNXM3866 Hymecromone Hymecromone C10H8O3 176 ModelSEED 0 1 0 null 0 -67.08 1.68832 13:9 12:-6.95;13:-6.01 null null null Oc1ccc2c(c1)oc(=O)cc2C HSHNITRMYYLLCV-UHFFFAOYSA-N HMDB59622 17224;110550;12030;1903;20452 InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 C03081 CPD-182 cpd01977 MNXM1177 4pasp 4-Phospho-L-aspartate C4H6NO7P 212 ModelSEED -2 1 0 null 0 -380.65 0.372795 12:1.79;3:0.66;4:5.87 11:8.6;8:-7.68 null null null O=C(OP(=O)([O-])[O-])C[C@@H](C(=O)[O-])[NH3+] IXZNKTPIYKDIGG-REOHCLBHSA-L HMDB12250 15836;13062;1925;20472;21246;30407;12042;20471;57535 InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t2-/m0/s1 C03082 4pasp L-BETA-ASPARTYL-P cpd01978 MNXM37731 4-Substituted aniline 4-Substituted aniline C6H6NR 93 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *c1ccc(cc1)N 1932 C03084 cpd01979 MNXM3186 5-Acetamidopentanoate 5-Acetamidopentanoate C7H12NO3 158 ModelSEED -1 1 0 null 0 -112.47 0.752511 8:15.77;3:4.59 8:-0.39 null null null [O-]C(=O)CCCCNC(=O)C TZZSWAXSIGWXOS-UHFFFAOYSA-M HMDB12175 2024;79193 InChI=1S/C7H13NO3/c1-6(9)8-5-3-2-4-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11)/p-1 C03087 5-ACETAMIDOVALERATE cpd01980 MNXM2622 5-Hydroxymethyluracil 5-Hydroxymethyluracil C5H6N2O3 142 ModelSEED 0 1 0 null 0 -97.71 1.50188 8:15.21;5:9.37;7:13.62 8:-2.82;7:-0.46;5:-5.7 null null null OCc1c[nH]c(=O)[nH]c1=O JDBGXEHEIRGOBU-UHFFFAOYSA-N HMDB00469 16964;12139;20591;2079;43267 InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10) C03088 CPD-254 cpd01981 MNXM1592 5mtr 5-Methylthio-D-ribose C6H12O4S 180 ModelSEED 0 1 0 null 0 -135 1.50671 6:13.27;10:11.62;9:14.58 3:-4.04;9:-3.73;10:-4.26;6:-3.5 null null null CSC[C@H]1O[CH]([C@@H]([C@@H]1O)O)O ACWASDPGAVYCNI-JKUQZMGJSA-N 16895;12148;2101;22007;57941;78440 InChI=1S/C6H12O4S/c1-11-3-5(9)6(10)4(8)2-7/h2,4-6,8-10H,3H2,1H3/t4-,5+,6-/m0/s1 C03089 5mtr CPD-560 cpd01982 MNXM90003 pram 5-Phosphoribosylamine C5H11NO7P 229 ModelSEED -1 1 0 null 0 -358.87 1.30193 13:12.97;4:6.75;3:1.78;11:14.32 14:8.02;13:-3.59;9:-5.41;11:-3.5 null null null O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)[NH3+] SKCBPEVYGOQGJN-TXICZTDVSA-M HMDB01128;HMDB02347;HMDB62576 111292 37737;12161;20626;2123;42834;58681 InChI=1S/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/p-1/t2-,3-,4-,5-/m1/s1 C03090 pram 5-P-BETA-D-RIBOSYL-AMINE cpd01983 MNXM4406 Coprostan-3-one Coprostan-3-one C27H46O 386 ModelSEED 0 1 0 null 0 2.75 7.2088 25:-7.35 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2)C)C PESKGJQREUXSRR-JDIFZLMISA-N HMDB11182;HMDB59604 16074;12177;20665;2146 InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20-,22+,23-,24+,25+,26+,27-/m1/s1 C03091 CPD-1082 cpd01984 MNXM2954 6-endo-Hydroxycineole 6-endo-Hydroxycineole C10H18O2 170 ModelSEED 0 1 0 null 0 10000000 10000000 12:14.08 12:-3.2;2:-3.26 null null null O[C@H]1C[CH]2CCC1(C)OC2(C)C YVCUGZBVCHODNB-OYNCUSHFSA-N HMDB59610;HMDB59852 16271;12200;20718;2239;64699 InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m0/s1 C03092;C20326 CPD-14130;CPD-791 cpd01985 MNXM4422 Daphnetin Daphnetin C9H6O4 178 ModelSEED 0 1 0 null 0 -106.15 1.79046 12:9.21;8:12.37 12:-6.33;13:-6.95;8:-4.68 null null null O=c1ccc2c(o1)c(O)c(cc2)O ATEFPOUAMCWAQS-UHFFFAOYSA-N 17313;12246;20770;2252 InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H C03093 CPD-14427 cpd01986 MNXM63637 N-Aminoacyl-L-histidine N-Aminoacyl-L-histidine C7H7N3O3R 182 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](NC(=O)*)Cc1c[nH]cn1 27813;21673;7247 C03095 cpd01987 MNXM42614 Aromatic hydroxy acid Aromatic hydroxy acid C7H5O2 121 ModelSEED -1 1 0 null 0 -53.05 0.81975 7:4.08 null null null null cpd01988 MNXM16055 Aryl beta-D-glucoside Aryl beta-D-glucoside C12H16O6 256 ModelSEED 0 1 0 null 0 -168.38 1.73501 15:15.2;14:13.53;6:12.65;10:14.6 6:-3.74;10:-3.51;14:-3.49;3:-4.11;4:-8.42;15:-2.9 null null null OC[C@H]1O[C@@H](Oc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O NEZJDVYDSZTRFS-RMPHRYRLSA-N 8083 InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12-/m1/s1 C03097;C11611 CPD0-1667 cpd01989 MNXM3923 Benzyl isothiocyanate Benzyl isothiocyanate C8H7NS 149 ModelSEED 0 1 0 null 0 10000000 10000000 7:-4.16 null null null S=C=NCc1ccccc1 MDKCFLQDBWCQCV-UHFFFAOYSA-N HMDB33969 17484;13889;22745;3054 InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2 C03098 BENZYL-ISOTHIOCYANATE cpd01990 MNXM48088 Cyclobutadipyrimidine Cyclobutadipyrimidine C18H32N4O12P2 558 ModelSEED -2 1 0 null 0 -545.88 4.43736 31:1.33;35:6.97;32:6.42;34:1.82 4:4.61;6:2.31;13:8.27;16:7.71 null null null null 18326;14045;23455;3998;38923 C03103 CPD-15526 cpd01991 MNXM11237 2'-Cytidylic acid 2'-Cytidylic acid C9H13N3O8P 322 ModelSEED -1 1 0 null 0 -345.38 1.91544 17:6.71;16:1.62;20:14.85;10:13.38 4:-4.24;21:-7.29;20:-2.9;12:3.02;10:-3.52 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)([O-])[O-])n1ccc(nc1=O)N YQUAKORMLHPSLZ-XVFCMESISA-L HMDB11692 28507;23516;4054;77766 InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1 C03104 CPD-3710 cpd01992 MNXM11279 D-Glucono-1,4-lactone D-Glucono-1,4-lactone C6H10O6 178 ModelSEED 0 1 0 null 0 -215.78 1.15083 6:14.24;9:13.52;12:15.64;10:12.03 10:-4.08;9:-3.37;12:-2.9;11:-7.45;6:-3.55 null null null OC[CH]([C@H]1OC(=O)[C@@H]([C@H]1O)O)O SXZYCXMUPBBULW-TXICZTDVSA-N 16165;12956;20987;4158 InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5-/m1/s1 C03107 GLUCONOGAMMALACTONE cpd01993 MNXM7245 D-Glucosylsphingosine D-Glucosylsphingosine C24H48NO7 462 ModelSEED 1 1 0 null 0 -194.56 2.10535 11:14.71;13:13.47;18:14.16;14:15.24;7:12.64 7:-3.74;11:-3.51;13:-3.49;16:9.12;18:-3.13;14:-2.9 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)[NH3+])O HHJTWTPUPVQKNA-JIAPQYILSA-O 4177;62495;71981;83992 InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/p+1/b15-14+/t18-,19+,20+,21+,22-,23+,24+/m0/s1 C03108 CPD-13297 cpd01994 MNXM48632 D-Threose 4-phosphate D-Threose 4-phosphate C4H8O7P 199 ModelSEED -1 1 0 null 0 -355.62 0.46586 4:6.77;9:14.12;8:12.38;3:1.78;11:12.64 11:-3.68;9:-3.39;12:-7.63 null null null O=C[C@H]([C@@H](COP(=O)([O-])[O-])O)O NGHMDNPXVRFFGS-QWWZWVQMSA-L 27508;21109;4256 InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/p-2/t3-,4-/m1/s1 C03109 cpd01995 MNXM1081 Deacetylcephalosporin C Deacetylcephalosporin C C14H18N3O7S 372 ModelSEED -1 1 0 null 0 -219.1 1.93882 10:14.62;24:1.84;16:15.26;13:3.71 23:9.23;10:-4.7;16:-2.78;1:-6.42 null null null [O-]C(=O)C1=C(CO)CS[C@H]2N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C(=O)[O-] XWCFYHBHOFBVIV-JWKOBGCHSA-M 18065;14100;23564;4336;58366 InChI=1S/C14H19N3O7S/c15-7(13(21)22)2-1-3-8(19)16-9-11(20)17-10(14(23)24)6(4-18)5-25-12(9)17/h7,9,12,18H,1-5,15H2,(H,16,19)(H,21,22)(H,23,24)/p-1/t7-,9-,12-/m1/s1 C03112 DEACETYLCEPHALOSPORIN-C cpd01996 MNXM4575 Diisopropyl phosphate Diisopropyl phosphate C6H14O4P 181 ModelSEED -1 1 0 null 0 -238.44 0.68962 4:1.89 null null null CC(OP(=O)(OC(C)C)[O-])C WZPMZMCZAGFKOC-UHFFFAOYSA-M 16785;14167;23797;4599;57896 InChI=1S/C6H15O4P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3,(H,7,8)/p-1 C03113 DIISOPROPYL-PHOSPHATE cpd01997 MNXM1531 dmbzid Dimethylbenzimidazole C9H10N2 146 ModelSEED 0 1 0 null 0 46.86 1.67476 4:12.73 6:6.43 null null null Cc1cc2[nH]cnc2cc1C LJUQGASMPRMWIW-UHFFFAOYSA-N HMDB03701 15890;14172;20516;42126;4620 InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) C03114 dmbzid DIMETHYLBENZIMIDAZOLE cpd01998 MNXM4585 Farnesyl triphosphate Farnesyl triphosphate C15H26O10P3 459 ModelSEED -3 1 0 null 0 -591 1.54656 4:2.99;9:0.84;14:1.83;15:7.72 null null null C/C(=C\COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])/CC/C=C(/CCC=C(C)C)\C QIOOKVHMPPJVHS-YFVJMOTDSA-J 17961;14232;24019;4980;58331;61563 InChI=1S/C15H29O10P3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-23-27(19,20)25-28(21,22)24-26(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H,21,22)(H2,16,17,18)/p-4/b14-9+,15-11+ C03115 CPD-491 cpd01999 MNXM1829 gdpdr GDP-D-rhamnose C16H23N5O15P2 587 ModelSEED -2 1 0 null 0 -636.85 3.67561 36:14.24;23:2.35;14:13.19;15:10.16;27:1.66;33:12.56 9:3.01;33:-3.74;36:-3.51;14:-3.66;15:-4.25;6:-1.18 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O LQEBEXMHBLQMDB-GDJBGNAASA-L HMDB01499 17661;13330;21156;5217;58224 InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1 C03117 CPD-353 cpd02000 MNXM163400 Glycerophosphodiester Glycerophosphodiester C3H7O6PR 171 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(O*)OC[C@@H](CO)O 55491;77847 C03120 Glycerophosphodiesters cpd02001 MNXM93441 Glycoprotein inositol Glycoprotein inositol C12H24NO10 342 ModelSEED 1 1 0 null 0 -797.55 6.195 42:13.24;56:12.85;62:13.62;33:12.38;39:14.58;60:14.05 56:-3.5;58:-3.5;42:-3.49;60:-3.49;61:-3.49;62:-3.49 null null null null C03121 cpd02002 MNXM55863 Haloaromatic compound Haloaromatic compound C6H5X 78 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *c1ccccc1 5611 C03122 cpd02003 MNXM59325 L-Aspartylhydroxamate L-Aspartylhydroxamate C4H8N2O4 148 ModelSEED 0 1 0 null 0 -156.35 0.718651 5:16.82;8:8.78;9:3.38 4:7.41;5:-0.37;8:-5.54 null null null [O-]C(=O)[C@@H]([NH3+])CC(=O)NO GBEKONQCRZCCRM-REOHCLBHSA-N 16316;13089;21250;6197 InChI=1S/C4H8N2O4/c5-2(1-3(7)8)4(9)6-10/h2,10H,1,5H2,(H,6,9)(H,7,8)/t2-/m0/s1 cpd02004 MNXM18915 L-Iduronate 2-sulfate L-Iduronate 2-sulfate C6H8O10S 272 ModelSEED -2 1 0 null 0 -376 1.61939 8:11.62;16:2.77;11:14.5;6:13.18;12:-2.14 6:-3.54;11:-3.54;7:-4.37;8:-4.29 null null null O[CH]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@H]1OS(=O)(=O)[O-])O)O COJBCAMFZDFGFK-HNFCZKTMSA-L InChI=1S/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/p-2/t1-,2-,3+,4+,6?/m0/s1 C03126 cpd02005 MNXM4692 DMF DMF C3H7NO 73 ModelSEED 0 1 0 null 0 -27.6 1.22275 1:-0.52 null null null O=CN(C)C ZMXDDKWLCZADIW-UHFFFAOYSA-N HMDB01888 17741;12425;21454;42077;7076 InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3 C03134 CPD-581 cpd02006 MNXM63506 N-Acetyl-D-hexosamine N-Acetyl-D-hexosamine C8H15NO6 221 ModelSEED 0 1 0 null 0 -212.63 1.63473 4:15.78;6:14.38;11:13.26;15:14.97;8:11.94 4:-4.16;11:-3.49;15:-2.9;6:-3.38;8:-4.13;7:-4.06 null null null OC[C@H]1O[CH](O)[CH]([CH]([CH]1O)O)NC(=O)C OVRNDRQMDRJTHS-BKJPEWSUSA-N 21601 InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5?,6?,7?,8?/m1/s1 C03136 N-acetyl-D-hexosamines cpd02007 MNXM4709 N-Acetyl-D-tryptophan N-Acetyl-D-tryptophan C13H13N2O3 245 ModelSEED -1 1 0 null 0 -54.6 1.69862 15:3.62;12:15.66;7:16.33 12:-4.45;2:-6.32 null null null CC(=O)N[C@@H](C(=O)[O-])Cc1c[nH]c2c1cccc2 DZTHIGRZJZPRDV-GFCCVEGCSA-M 16734;12460;21543;7146;57877 InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/p-1/t12-/m1/s1 C03137 N-ACETYL-D-TRYPTOPHAN cpd02008 MNXM4057 N-Amidino-L-aspartate N-Amidino-L-aspartate C5H8N3O4 174 ModelSEED -1 1 0 null 0 -153.86 1.54251 9:4.95;7:2.98 11:-3.3;12:12.23 null null null [O-]C(=O)C[C@@H](C(=O)[O-])[NH+]=C(N)N VVHOUVWJCQOYGG-REOHCLBHSA-M HMDB03157 17072;21670;7245;32813;12488;21669;58005 InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/p-1/t2-/m0/s1 C03139 CPD-599 cpd02009 MNXM63634 N-Amidino-L-glutamate N-Amidino-L-glutamate C6H10N3O4 188 ModelSEED -1 1 0 null 0 -152.24 1.54998 12:3.98;7:3.03 3:-2.8;11:12.17 null null null [O-]C(=O)CC[C@@H](C(=O)[O-])NC(=[NH2+])N RHVVRMJOHATSPD-VKHMYHEASA-M 21671;7246 InChI=1S/C6H11N3O4/c7-6(8)9-3(5(12)13)1-2-4(10)11/h3H,1-2H2,(H,10,11)(H,12,13)(H4,7,8,9)/p-1/t3-/m0/s1 C03140 cpd02010 MNXM4723 N-Benzoylanthranilate N-Benzoylanthranilate C14H10NO3 240 ModelSEED -1 1 0 null 0 -53.18 1.78226 3:15.68;10:3.55 3:-0.78 null null null O=C(c1ccccc1)Nc1ccccc1C(=O)[O-] WXVLIIDDWFGYCV-UHFFFAOYSA-M HMDB32175 17331;12491;21682;7252;50037 InChI=1S/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)/p-1 C03141 CPD-423 cpd02011 MNXM7568 N-D-Glucosylarylamine N-D-Glucosylarylamine C12H17NO5 255 ModelSEED 0 1 0 null 0 -134.68 1.76324 15:15.26;10:14.67;6:13.82;4:13.09;14:12.37 6:-3.6;10:-3.5;14:-3.49;4:0.59;3:-3.75;15:-2.9 null null null OC[C@H]1O[C@@H](Nc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O LKZGXPMJCWRGTC-RMPHRYRLSA-N 21489;7262 InChI=1S/C12H17NO5/c14-6-8-9(15)10(16)11(17)12(18-8)13-7-4-2-1-3-5-7/h1-5,8-17H,6H2/t8-,9-,10+,11-,12-/m1/s1 C03142 D-GLUCOSYLARYLAMINE cpd02012 MNXM3316 fmet N-Formyl-L-methionine C6H10NO3S 176 ModelSEED -1 1 0 null 0 -103.86 1.01945 7:3.43;3:15.9 3:-4.12 null null null [O-]C(=O)[C@@H](NC=O)CCSC PYUSHNKNPOHWEZ-YFKPBYRVSA-M HMDB01015 16552;12506;21714;5153;7279;57809 InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/p-1/t5-/m0/s1 C03145 fmet N-FORMYLMETHIONINE cpd02013 MNXM63775 N-Glycolyl-D-glucosamine N-Glycolyl-D-glucosamine C8H15NO7 237 ModelSEED 0 1 0 null 0 -248.86 1.68121 15:13.77;11:13.14;8:11.93;4:15.7;6:14.45;16:14.99 15:-3.34;11:-3.49;16:-2.9;6:-3.38;8:-4.13;7:-4.06 null null null OCC(=O)N[C@H]1[C@H](O)O[C@@H]([C@H]([C@@H]1O)O)CO KSWRTSFNOKOHBE-PNAXYBNRSA-N 72626 InChI=1S/C8H15NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-8,10-11,13-15H,1-2H2,(H,9,12)/t3-,5-,6-,7-,8-/m1/s1 C03146 cpd02014 MNXM4735 N-Malonylanthranilate N-Malonylanthranilate C10H7NO5 221 ModelSEED -2 1 0 null 0 -164.71 1.11706 5:13.21;8:4.19;15:3.19 5:-1.51 null null null [O-]C(=O)CC(=O)Nc1ccccc1C(=O)[O-] ZDSSCYCDBASEJQ-UHFFFAOYSA-L HMDB39495 16872;12514;21747;7302;52430 InChI=1S/C10H9NO5/c12-8(5-9(13)14)11-7-4-2-1-3-6(7)10(15)16/h1-4H,5H2,(H,11,12)(H,13,14)(H,15,16)/p-2 C03147 CPD-422 cpd02015 MNXM5241 N-Phosphotaurocyamine N-Phosphotaurocyamine C3H8N3O6PS 245 ModelSEED -2 1 0 null 0 -311.413 1.93731 12:-1.21;1:16.6;4:0.74;5:5.87 4:-8.31;1:-5.82;8:8.96;7:-5.29 null null null [NH2+]=C(NP(=O)([O-])[O-])NCCS(=O)(=O)[O-] JOYGYOHHMWVUFM-UHFFFAOYSA-L 16621;12614;21782;7334;57838 InChI=1S/C3H10N3O6PS/c4-3(6-13(7,8)9)5-1-2-14(10,11)12/h1-2H2,(H,10,11,12)(H5,4,5,6,7,8,9)/p-2 C03149 CPD-12603 cpd02016 MNXM1115 rnam N-Ribosylnicotinamide C11H15N2O5 255 ModelSEED 1 1 0 null 0 -125.24 2.02546 13:13.98;9:12.35;17:11.56;16:14.91 9:-3.98;17:-1.17;3:-4.83;16:-2.9;13:-3.55 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)[n+]1cccc(c1)C(=O)N JLEBZPBDRKPWTD-TURQNECASA-O HMDB00855 8869377;8936514;8940077 15927;12527;21786;47589;7337 InChI=1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/p+1/t7-,8-,9-,11-/m1/s1 C03150 rnam NICOTINAMIDE_RIBOSE cpd02017 MNXM64046 N2-Acylated Lys-CH2Cl N2-Acylated Lys-CH2Cl C8H14ClN2O2R 206 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCC(=O)[CH](NC(=O)*)CCCC[NH3+] 7370 C03152 cpd02018 MNXM3307 co3153 N5-Methyl-L-glutamine C6H12N2O3 160 ModelSEED 0 1 0 null 0 -116.88 0.731841 9:2.26;7:15.75 7:-0.6;6:9.31 null null null CNC(=O)CC[C@@H](C(=O)[O-])[NH3+] ONXPDKGXOOORHB-BYPYZUCNSA-N 17592;12653;21849;43917;7399;58200 InChI=1S/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 C03153 N5-METHYLGLUTAMINE cpd02019 MNXM4683 N6'-Acetylkanamycin-B N6'-Acetylkanamycin-B C20H43N5O11 529 ModelSEED 4 1 0 null 0 -350.43 4.01578 32:14.65;27:13.28;19:12.79;33:13.74 10:8.22;30:7.66;33:-3.48;18:8.87;17:9.71;32:-3.38 null null null OC[C@H]1O[C@H](O[C@H]2[C@H]([NH3+])C[C@@H]([C@H]([C@@H]2O)O[C@H]2O[C@H](CNC(=O)C)[C@H]([C@@H]([C@H]2[NH3+])O)O)[NH3+])[C@@H]([C@H]([C@@H]1O)[NH3+])O JVNRAWAXQAGKBK-HLIGCJFYSA-R 18142;12655;21851;7401;58390 InChI=1S/C20H39N5O11/c1-5(27)25-3-8-13(29)14(30)11(24)19(33-8)35-17-6(21)2-7(22)18(16(17)32)36-20-15(31)10(23)12(28)9(4-26)34-20/h6-20,26,28-32H,2-4,21-24H2,1H3,(H,25,27)/p+4/t6-,7+,8+,9+,10-,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+/m0/s1 C03154 N6-ACETYLKANAMYCIN-B cpd02020 MNXM4276 O-Feruloylgalactarate O-Feruloylgalactarate C16H16O11 384 ModelSEED -2 1 0 null 0 -359.16 1.60153 12:12.97;1:2.79;27:9.87;13:3.48;10:15.1;8:13.81 10:-3.54;24:-7.06;12:-4.08;25:-6.4;27:-5.09;8:-3.55 null null null COc1cc(/C=C/C(=O)O[C@H]([C@H]([C@H]([C@@H](C(=O)[O-])O)O)O)C(=O)[O-])ccc1O JZRAOXRUPYISEN-MOEPPVLCSA-L 52785;58901 InChI=1S/C16H18O11/c1-26-9-6-7(2-4-8(9)17)3-5-10(18)27-14(16(24)25)12(20)11(19)13(21)15(22)23/h2-6,11-14,17,19-21H,1H3,(H,22,23)(H,24,25)/p-2/b5-3+/t11-,12+,13+,14-/m1/s1 C03156 cpd02021 MNXM1132 sbzcoa Succinylbenzoyl-CoA C32H39N7O20P3S 967 ModelSEED -5 1 0 null 0 -859.92 3.71921 62:4.34;30:2.61;26:2.01;23:1.46;22:6.72 17:3.73;9:-3.48;8:-9.18 null null null O=C(NCCSC(=O)CCC(=O)c1ccccc1C(=O)[O-])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O AVOVYFCDODUXLY-HSJNEKGZSA-I 15509;12700;1279;12836;19779;57364 InChI=1S/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-10-9-21(41)34-11-12-63-31(47)18-6-4-3-5-17(18)19(40)7-8-22(42)43)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(44)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,44-45H,7-14H2,1-2H3,(H,34,41)(H,35,46)(H,42,43)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t20-,24-,25-,26+,30-/m1/s1 C03160 sbzcoa CPD-6972 cpd02022 MNXM3080 Phenanthrene-3,4-diol Phenanthrene-3,4-diol C14H10O2 210 ModelSEED 0 1 0 null 0 -29.758 3.93639 10:8.28;15:12.25 15:-6.31;10:-6.42 null null null Oc1ccc2c(c1O)c1ccccc1cc2 RLZZZVKAURTHCP-UHFFFAOYSA-N 16760;14776;19887;25954;8053 InChI=1S/C14H10O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,15-16H C03164 PHENANTHRENE-34-DIOL cpd02023 MNXM4780 Phosphoguanidinoacetate Phosphoguanidinoacetate C3H6N3O5P 195 ModelSEED -2 1 0 null 0 -272.38 1.78848 3:0.71;4:5.99;2:16.6;11:3.27 7:-6.52;3:-8.31;2:-5.87;8:8.94 null null null [O-]C(=O)CNC(=[NH2+])NP(=O)([O-])[O-] UUZLOPBEONRDRY-UHFFFAOYSA-L HMDB03705 16034;14815;26058;8149;57612 InChI=1S/C3H8N3O5P/c4-3(5-1-2(7)8)6-12(9,10)11/h1H2,(H,7,8)(H5,4,5,6,9,10,11)/p-2 C03166 GUANIDINO-ACETATE-P cpd02024 MNXM803 ppaca Phosphonoacetaldehyde C2H4O4P 122 ModelSEED -1 1 0 null 0 -233.78 0.477708 1:16.89;5:8.19;4:1.69 7:-7.26 null null null O=CCP(=O)(O)[O-] YEMKIGUKNDOZEG-UHFFFAOYSA-M 18124;11653;14823;26070;45088;8155;58383 InChI=1S/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)/p-1 C03167 Pald CPD-551 cpd02025 MNXM79949 N-D-Ribosylpyrimidine N-D-Ribosylpyrimidine C9H13N2O4 213 ModelSEED 1 1 0 null 0 -90.56 1.99448 13:13.98;9:12.26;15:14.91 9:-3.98;15:-2.9;11:-5.94;3:-4.72;13:-3.55 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)[n+]1cccnc1 17124;14983;8678;26440 C03169 Pyrimidine-Nucleosides cpd02026 MNXM2292 TSST TSST C27H48N9O10S2 722 ModelSEED 1 1 0 null 0 -315.64 4.43128 47:2.05;33:14.3;2:15.39;20:1.44;6:14.8 18:9.54;2:-4.36;6:-4.14;33:-4.14;46:8.98;25:10.29 null null null O=C1NCCC[NH2+]CCCCNC(=O)CNC(=O)[C@H](CSSC[C@@H](C(=O)NC1)NC(=O)CC[C@@H](C(=O)[O-])[NH3+])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] LZMSXDHGHZKXJD-VJANTYMQSA-O HMDB60521 35490;15273;46005;8800;58661 InChI=1S/C27H47N9O10S2/c28-16(26(43)44)4-6-20(37)35-18-14-47-48-15-19(36-21(38)7-5-17(29)27(45)46)25(42)34-13-23(40)32-11-3-9-30-8-1-2-10-31-22(39)12-33-24(18)41/h16-19,30H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/p+1/t16-,17-,18-,19-/m0/s1 C03170 TRYPANOTHIONE-DISULFIDE cpd02027 MNXM1119 mmet S-Methyl-L-methionine C6H14NO2S 164 ModelSEED 1 1 0 null 0 -66.43 2.08686 6:2.24 4:9.41 null null null [NH3+][C@H](C(=O)[O-])CC[S+](C)C YDBYJHTYSHBBAU-YFKPBYRVSA-O 4789070 17728;12772;22057;8965;58252;67050 InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1 C03172 mmet CPD-397 cpd02028 MNXM4195 S-Methylthioglycolate S-Methylthioglycolate C3H5O2S 105 ModelSEED -1 1 0 null 0 -76.36 0.761256 4:4.36 null null null [O-]C(=O)CSC HGTBAIVLETUVCG-UHFFFAOYSA-M 18071;12773;22059;44116;47870;18836;8966 InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1 C03173 S-METHYLTHIOGLYCOLATE cpd02029 MNXM4811 S-Succinylglutathione S-Succinylglutathione C14H19N3O9S 405 ModelSEED -2 1 0 null 0 -331 1.76512 19:2.93;7:15.41;26:3.79;2:14.58;24:1.73 7:-4.44;15:-6.06;22:9.31;2:-4.35 null null null O=C(N[C@H](C(=O)NCC(=O)[O-])CSC(=O)CCC(=O)[O-])CC[C@@H](C(=O)[O-])[NH3+] CEWPGJBJGGBRQM-YUMQZZPRSA-L 15892;12774;22074;8972;57556 InChI=1S/C14H21N3O9S/c15-7(14(25)26)1-2-9(18)17-8(13(24)16-5-11(21)22)6-27-12(23)4-3-10(19)20/h7-8H,1-6,15H2,(H,16,24)(H,17,18)(H,19,20)(H,21,22)(H,25,26)/p-2/t7-,8-/m0/s1 C03174 CPD-549 cpd02030 MNXM1265 skm5p 3-phosphoshikimate C7H8O8P 252 ModelSEED -3 1 0 null 0 -383.79 0.925479 10:13.42;4:6.81;13:15.07;3:1.71;15:4.1 10:-3.48;13:-3.13 null null null O[C@H]1[C@H](O)CC(=C[C@H]1OP(=O)([O-])[O-])C(=O)[O-] QYOJSKGCWNAKGW-PBXRRBTRSA-K 964859 145989;17052;11886;15084;20195;9134 InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/p-3/t4-,5-,6+/m1/s1 C03175 skm5p SHIKIMATE-5P cpd02031 MNXM82756 Steroid hydroperoxide Steroid hydroperoxide C19H32O2 292 ModelSEED 0 1 0 null 0 -32.74 7.26708 21:11.73 20:-7.5;21:-4.23 null null null OO[CH]1CCC2([CH](C1)CC[CH]1[CH]2CCC2([CH]1CCC2)C)C HJVRTUSHHWYOIN-UHFFFAOYSA-N InChI=1S/C19H32O2/c1-18-9-3-4-16(18)15-6-5-13-12-14(21-20)7-11-19(13,2)17(15)8-10-18/h13-17,20H,3-12H2,1-2H3 C03176 cpd02032 MNXM82822 Streptamine phosphate Streptamine phosphate C6H16N2O7P 259 ModelSEED 1 1 0 null 0 -361.96 1.41472 12:14.47;10:13.34;4:6.65;3:1.72;16:13.9 14:9.22;16:-3.22;15:7.53;10:-3.37;12:-3.37 null null null O[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@H]([C@@H]([C@H]1[NH3+])O)[NH3+] JOZGBZPOJJCPEP-FAEUDGQSSA-N 9279 InChI=1S/C6H15N2O7P/c7-1-3(9)2(8)5(11)6(4(1)10)15-16(12,13)14/h1-6,9-11H,7-8H2,(H2,12,13,14)/t1-,2+,3-,4+,5-,6- C03177 cpd02033 MNXM4795 Tetrahydroxypteridine Tetrahydroxypteridine C6H4N4O4 196 ModelSEED 0 1 0 null 0 -73.02 3.34976 10:7.63;13:13.84;14:13.21;12:9.64 4:0.06;6:-4.22;10:-8.84;13:-8.37;12:-7.05;14:-7.02 null null null [O-]c1nc([O-])c2c(n1)[nH]c(=O)c(n2)[O-] MVKRISPIRVEPFM-UHFFFAOYSA-N 17410;15225;9490 InChI=1S/C6H4N4O4/c11-3-1-2(9-6(14)10-3)8-5(13)4(12)7-1/h(H,7,12)(H3,8,9,10,11,13,14) C03178 TETRAHYDROXYPTERIDINE cpd02034 MNXM89305 Z-Gly-Pro-Leu-Gly-Pro Z-Gly-Pro-Leu-Gly-Pro C28H38N5O8 572 ModelSEED -1 1 0 null 0 -198.1 3.30086 13:14.07;17:15.16;40:3.18;7:14.62 2:-4.62;28:-5.24;13:-4.9;7:-4.45;17:-4.13 null null null CC(C[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-])NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1)C DGRDYZZPQWDRBB-FKBYEOEOSA-M 10097 InChI=1S/C28H39N5O8/c1-18(2)14-20(25(36)29-15-23(34)33-13-7-11-22(33)27(38)39)31-26(37)21-10-6-12-32(21)24(35)16-30-28(40)41-17-19-8-4-3-5-9-19/h3-5,8-9,18,20-22H,6-7,10-17H2,1-2H3,(H,29,36)(H,30,40)(H,31,37)(H,38,39)/p-1/t20-,21-,22-/m0/s1 C03183 cpd02035 MNXM89387 Zinc protoporphyrin Zinc protoporphyrin C34H30N4O4Zn 623 ModelSEED -1 1 0 null 0 10000000 10000000 34:3.47;42:3.96 18:4.91;19:4.4 null null null C=CC1=C(C)C2=Cc3c(C)c(c4n3[Zn]n3c(=CC1=N2)c(C)c(c3=CC1=NC(=C4)C(=C1C)CCC(=O)[O-])C=C)CCC(=O)[O-] FUTVBRXUIKZACV-RGGAHWMASA-L 28783;10114;27366 InChI=1S/C34H34N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; cpd02036 MNXM5145 dTDP-6-deoxy-L-talose dTDP-6-deoxy-L-talose C16H24N2O15P2 546 ModelSEED -2 1 0 null 0 -686.89 2.92935 20:2.48;13:14.24;9:9.36;24:1.68;30:12.65;35:13.51 9:-5.74;3:-3.68;35:-3.47;30:-3.74;33:-3.51;13:-3.14 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O ZOSQFDVXNQFKBY-ONRKHWABSA-L 17307;10519;14084;23548;58099;68576;68679 InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8-,9+,10+,11+,12+,13+,15+/m0/s1 C03187 CPD-344 cpd02037 MNXM682 sn-Glyceryl phosphate sn-Glyceryl phosphate C3H8O6P 171 ModelSEED -1 1 0 null 0 -328.68 0.378192 4:6.77;9:13.99;10:15.66;3:1.78 9:-3.22;10:-2.89 null null null null AWUCVROLDVIAJX-UHFFFAOYSA-L 14336;231935 InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2 C03189 glyc1p Glycerol-1-phosphate cpd02038 MNXM3396 (+)-Bornyl-diphosphate (+)-Bornyl-diphosphate C10H18O7P2 312 ModelSEED -2 1 0 null 0 -463.75 6.17035 8:2.51;4:7.12;1:1.72 null null null CC12CC[CH](C2(C)C)C[C@@H]1OP(=O)(OP(=O)(O)[O-])[O-] VZPAJODTZAAANV-ZCUBBSJVSA-K 15395;10757;15;18441;41266;57293;64285;64298 InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/t7?,8-,10?/m0/s1 C03190;C20664 +-bornyl-diphosphate;--bornyl-diphosphate cpd02039 MNXM1029 appl 1-Aminopropan-2-ol C3H10NO 76 ModelSEED 1 1 0 null 0 -44.7 0.311915 4:15.39 5:9.6;4:-2.63 null null null C[C@H](C[NH3+])O HXKKHQJGJAFBHI-GSVOUGTGSA-O HMDB12136 15675;10963;18642;303;19030;610;42677 InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1/t3-/m1/s1 C03194;C05771 appl 1-AMINO-PROPAN-2-OL cpd02040 MNXM4197 (R)-10-Hydroxystearate (R)-10-Hydroxystearate C18H35O3 299 ModelSEED -1 1 0 null 0 -98.87 1.34089 20:4.95;5:18.48 5:-1.27 null null null CCCCCCCC[C@H](CCCCCCCCC(=O)[O-])O PAZZVPKITDJCPV-QGZVFWFLSA-M 15683;10964;18643;33197;18644;304 InChI=1S/C18H36O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m1/s1 C03195 CPD-57 cpd02041 MNXM90068 S2hglut (S)-2-Hydroxyglutarate C5H6O5 146 ModelSEED -2 1 0 null 0 -199.38 0.345549 6:3.28;9:4.16;4:14.22 4:-3.71 null null null [O-]C(=O)CC[C@@H](C(=O)[O-])O HWXBTNAVRSUOJR-VKHMYHEASA-L 879997;880013;880042 16782;11036;18738;32797;18739;380 InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2/t3-/m0/s1 C03196 S2hglut CPD-381 cpd02042 MNXM4208 (S)-3-Hydroxybutanoate (S)-3-Hydroxybutanoate C4H7O3 103 ModelSEED -1 1 0 null 0 -121.55 0.266825 4:15.72;6:4.41 4:-2.57 null null null [O-]C(=O)C[C@@H](O)C WHBMMWSBFZVSSR-VKHMYHEASA-M HMDB00442;HMDB00758;HMDB11597 11047;17290;18748;393 InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1 C03197 CPD-1843 cpd02043 MNXM1301 (S)-4-Hydroxymandelate (S)-4-Hydroxymandelate C8H7O4 167 ModelSEED -1 1 0 null 0 -127.4 0.902072 7:3.3;4:13.56;12:9.48 4:-4.04;12:-5.96 null null null O[C@@H](c1ccc(cc1)O)C(=O)[O-] YHXHKYRQLYQUIH-ZETCQYMHSA-M 17210;11032;11052;18757;32802;18758;405 InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1/t7-/m0/s1 C03198 CPD-106 cpd02044 MNXM32138 1,2-Didecanoylglycerol 1,2-Didecanoylglycerol C23H44O5 400 ModelSEED 0 1 0 null 0 -165.16 1.81571 7:14.76 12:-6.74;7:-2.9;10:-7.35 null null null CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC)CO GNSDEDOVXZDMKM-UHFFFAOYSA-N 11152;18155;18884;49559;499 InChI=1S/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3 C03199 12-DIDECANOYLGLYCEROL cpd02045 MNXM1129 1-Hydroxy-2-naphthoate 1-Hydroxy-2-naphthoate C11H7O3 187 ModelSEED -1 1 0 null 0 -82.719 2.15427 13:2.7;8:12.3 8:-6.41 null null null [O-]C(=O)c1ccc2c(c1O)cccc2 SJJCQDRGABAVBB-UHFFFAOYSA-M 15992;11261;19049;36108;19050;634 InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)/p-1 C03203 HYDROXYNAPHTHOATE cpd02046 MNXM3784 10-Formyldihydrofolate 10-Formyldihydrofolate C20H19N7O7 469 ModelSEED -2 1 0 null 0 -139.92 3.19334 24:15.03;8:10.63;33:3.82;30:2.37 8:-4.24;14:-3.43;3:-0.24;24:-3.78;6:3.25;13:-6.23 null null null O=CN(c1ccc(cc1)C(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])CC1=Nc2c(NC1)nc([nH]c2=O)N UXFQDXABPXWSTK-ZDUSSCGKSA-L HMDB06485 15634;11303;19107;697;57452 InChI=1S/C20H21N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,13H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/p-2/t13-/m0/s1 C03204 10-FORMYL-DIHYDROFOLATE-GLU-N;CPD-14932 cpd02047 MNXM849 DOC DOC C21H30O3 330 ModelSEED 0 1 0 null 0 -51.77 6.87477 22:14.06 22:-3.21;24:-4.82;19:-7.95 null null null OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C ZESRJSPZRDMNHY-YFWFAHHUSA-N HMDB00016 193988;194037 16973;11314;19123;39642;713;86536 InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1 C03205 11-DEOXYCORTICOSTERONE cpd02048 MNXM2907 12-Dehydrotetracycline 12-Dehydrotetracycline C22H22N2O8 442 ModelSEED 0 1 0 null 0 -185.48 4.52617 26:18.3;23:13.55;32:10.01;7:11.67;16:3.93 26:-0.84;16:-7.26;23:-3.49;7:-4.38;10:7.29;32:-4.13 null null null NC(=O)C1=C([O-])[C@@H]([NH+](C)C)[C@H]2[C@](C1=O)(O)C(=O)C1=C(C2)[C@](C)(O)c2c(C1=O)c(O)ccc2 DUAVZCXHIINBQU-ILGMQVKHSA-N 15808;11316;19136;739;57522 InChI=1S/C22H22N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,10,15,25,27,31-32H,7H2,1-3H3,(H2,23,30)/t10-,15-,21+,22-/m0/s1 C03206 12-DEHYDROTETRACYCLINE cpd02049 MNXM4254 16-Dehydroprogesterone 16-Dehydroprogesterone C21H28O2 312 ModelSEED 0 1 0 null 0 -4.95 6.84821 22:19.52 21:-4.56;23:-5.17 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2C(=O)C)C)C VRRHHTISESGZFN-RKFFNLMFSA-N HMDB00995 18204;11327;11328;19157;19158;764 InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1 C03207 16-17-DIDEHYDROPROGESTERONE cpd02050 MNXM44344 2,2'-Dihydroxybiphenyl 2,2'-Dihydroxybiphenyl C12H10O2 186 ModelSEED 0 1 0 null 0 -15.76 1.70924 11:10.07;8:9.21 8:-5.6;11:-5.6 null null null Oc1ccccc1c1ccccc1O IMHDGJOMLMDPJN-UHFFFAOYSA-N 28970;19282;856 InChI=1S/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H C03209 CPD-14144 cpd02051 MNXM4264 Alanopine Alanopine C6H10NO4 160 ModelSEED -1 1 0 null 0 -157.39 1.00022 5:2.48;10:3.23 3:8.79 null null null C[CH](C(=O)[O-])[NH2+][CH](C(=O)[O-])C FIOHTMQGSFVHEZ-UHFFFAOYSA-M HMDB33747 17560;11404;19284;58934;857 InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/p-1 C03210 CPD-310 cpd02052 MNXM4658 Lumazine Lumazine C6H4N4O2 164 ModelSEED 0 1 0 null 0 7.8 3.13069 6:11.98;7:5.97 6:-3.96;4:-2.44;5:-0.57;7:-6.69 null null null [O-]c1[n-]c2nccnc2c(=O)n1 UYEUUXMDVNYCAM-UHFFFAOYSA-N 16489;11444;19358;916 InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12) CPD-15309 cpd02053 MNXM163144 cbs_65 2-Amino-acetoacetate C4H7NO3 117 ModelSEED 0 1 0 null 0 -116.32 0.344132 7:1.87;5:17.68 4:7.25;6:-8.1 null null null [NH3+][CH](C(=O)C)C(=O)[O-] SAUCHDKDCUROAO-UHFFFAOYSA-N 17844;11507;998 InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8) C03214 cpd02054 MNXM3807 2-Carboxy-D-arabinitol 2-Carboxy-D-arabinitol C6H11O7 195 ModelSEED -1 1 0 null 0 -270.08 0.788984 13:15.98;7:14.65;12:13.6;8:3.3;10:15.33;5:12.38 5:-4.44;10:-3.12;12:-3.37;13:-2.9;7:-3.65 null null null OC[C@H]([C@H]([C@@](C(=O)[O-])(CO)O)O)O XONDRGRALZTVKD-ZMIZWQJLSA-M 17077;1034;11536;19495;58008 InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/p-1/t3-,4-,6-/m1/s1 C03215 2-CARBOXY-D-ARABINITOL cpd02055 MNXM34213 2-Deoxy-D-ribosyl-base 2-Deoxy-D-ribosyl-base C5H9O3R 118 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 18274;1083;11394;11567;11568;18352;19259;19560;4421 C02269 Deoxy-Ribonucleosides cpd02056 MNXM3811 2-Hydroxy-3-oxoadipate 2-Hydroxy-3-oxoadipate C6H6O6 174 ModelSEED -2 1 0 null 0 -227.78 0.389621 3:18.3;11:3.93;8:3.02;6:12.64 4:-8.15;6:-4.38 null null null [O-]C(=O)CCC(=O)[CH](C(=O)[O-])O DVIFFQAOYQDXGL-UHFFFAOYSA-L 16278;1122;11582;19604;57712 InChI=1S/C6H8O6/c7-3(1-2-4(8)9)5(10)6(11)12/h5,10H,1-2H2,(H,8,9)(H,11,12)/p-2 C03217 CPD-621 cpd02057 MNXM35270 2-Methylaminoadenosine 2-Methylaminoadenosine C11H16N6O4 296 ModelSEED 0 1 0 null 0 -35.26 3.10933 19:14.16;21:14.95;14:12.87 6:-7.67;19:-3.51;14:-3.66;9:-1.91;15:5.65;21:-2.9 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(NC)nc2N UZWXAPMSNDKDNK-KQYNXXCUSA-N 1196 InChI=1S/C11H16N6O4/c1-13-11-15-8(12)5-9(16-11)17(3-14-5)10-7(20)6(19)4(2-18)21-10/h3-4,6-7,10,18-20H,2H2,1H3,(H3,12,13,15,16)/t4-,6-,7-,10-/m1/s1 C03218 cpd02058 MNXM1708 Isobutyraldehyde oxime Isobutyraldehyde oxime C4H9NO 87 ModelSEED 0 1 0 null 0 -14.82 3.18292 6:12.87 3:7.74;6:-3.73 null null null CC(/C=N/O)C SYJPAKDNFZLSMV-HWKANZROSA-N 17502;11625;1210;19708;61143 InChI=1S/C4H9NO/c1-4(2)3-5-6/h3-4,6H,1-2H3/b5-3+ C03219 2-METHYLPROPANAL-OXIME cpd02059 MNXM4174 2-cis,6-trans-Farnesol 2-cis,6-trans-Farnesol C15H26O 222 ModelSEED 0 1 0 null 0 37.5 1.5241 16:16.33 16:-2.22 null null null OC/C=C(\CC/C=C(/CCC=C(C)C)\C)/C CRDAMVZIKSXKFV-PVMFERMNSA-N HMDB59849 16774;11485;1282;19514 InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11- C03220 2-CIS6-TRANS-FARNESOL cpd02060 MNXM642 trans-dd2coa (2E)-Dodecenoyl-CoA C33H52N7O17P3S 944 ModelSEED -4 1 0 null 0 -748.82 3.74397 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O IRFYVBULXZMEDE-DEEZISNZSA-J HMDB03712;HMDB11689 77255 15471;11489;1287;19790;57330 InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b13-12+/t22-,26-,27-,28+,32-/m1/s1 C03221 dd2coa;trans_dd2coa CPD-7222 cpd02061 MNXM3474 3,4-Dihydroxyphthalate 3,4-Dihydroxyphthalate C8H4O6 196 ModelSEED -2 1 0 null 0 -214.64 1.41115 8:13.19;14:9.94;9:1.68;12:5.32 8:-6.66;14:-6.44 null null null [O-]C(=O)c1c(ccc(c1O)O)C(=O)[O-] QXGJCWSBOZXWOV-UHFFFAOYSA-L 17416;11699;1388;19892;58137 InChI=1S/C8H6O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)/p-2 C03223 CPD-635 cpd02062 MNXM36097 3,5-Dibromo-L-tyrosine 3,5-Dibromo-L-tyrosine C9H8Br2NO3 338 ModelSEED -1 1 0 null 0 -72.79 2.99212 13:6.75;14:1.35 12:9.44;13:-7.4 null null null [O-]C(=O)[C@H](Cc1cc(Br)c(c(c1)Br)[O-])[NH3+] COESHZUDRKCEPA-ZETCQYMHSA-M 28335;1398;19900;49561 InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/p-1/t7-/m0/s1 C03224 cpd02063 MNXM36120 3,5-Dinitro-L-tyrosine 3,5-Dinitro-L-tyrosine C9H8N3O7 270 ModelSEED -1 1 0 null 0 10000000 10000000 6:3.54;18:0.35 17:9.42;6:-7.42 null null null [O-]C(=O)[C@H](Cc1cc(N(=O)=O)c(c(c1)N(=O)=O)[O-])[NH3+] SAZOSDSFLRXREA-YFKPBYRVSA-M 28275;1408;19911 InChI=1S/C9H9N3O7/c10-5(9(14)15)1-4-2-6(11(16)17)8(13)7(3-4)12(18)19/h2-3,5,13H,1,10H2,(H,14,15)/p-1/t5-/m0/s1 C03225 DINITRO-L-TYROSINE cpd02064 MNXM6792 3dmubq9 3-Demethylubiquinone-9 C53H79O4 779 ModelSEED -1 1 0 null 0 164.64 5.06505 20:4.71 18:-7.22;20:-7.3 null null null COC1=C(O)C(=O)C(=C(C1=O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)C YFPCPZJYSKOLNK-NSCWJZNLSA-M HMDB60370 18238;11784;1491;20002;58417 InChI=1S/C53H80O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,56H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/p-1/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+ C03226 cpd02065 MNXM576 hLkynr 3-Hydroxy-L-kynurenine C10H12N2O4 224 ModelSEED 0 1 0 null 0 -116.42 1.1664 11:9.83;6:18.68;7:16.2;15:0.99 14:8.73;11:-6.06;8:-9.9;6:3.37 null null null [O-]C(=O)[C@@H]([NH3+])CC(=O)c1cccc(c1N)O VCKPUUFAIGNJHC-LURJTMIESA-N HMDB11631 34351 17380;11823;1530;20055;58125 InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1 C03227 hLkynr 3-HYDROXY-L-KYNURENINE cpd02066 MNXM4338 3-Hydroxycyclohexanone 3-Hydroxycyclohexanone C6H10O2 114 ModelSEED 0 1 0 null 0 -54.04 1.06016 1:18.19;5:15.15 7:-7.39;5:-2.73 null null null O[CH]1CCCC(=O)C1 TWEVQGUWCLBRMJ-UHFFFAOYSA-N 17611;11832;1542;20069 InChI=1S/C6H10O2/c7-5-2-1-3-6(8)4-5/h5,7H,1-4H2 C03228 3-HYDROXYCYCLOHEXANONE cpd02067 MNXM2936 3-Indoleglycolaldehyde 3-Indoleglycolaldehyde C10H9NO2 175 ModelSEED 0 1 0 null 0 -9.17 1.57399 7:16.12;11:13.23 11:-3.57;13:-7.68 null null null O=C[CH](c1c[nH]c2c1cccc2)O XKZDNWMDLGQXML-UHFFFAOYSA-N 15976;11842;1560;20087 InChI=1S/C10H9NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-6,10-11,13H C03230 3-INDOLYLGLYCOLALDEHYDE cpd02068 MNXM91417 3mgcoa 3-Methylglutaconyl-CoA C27H37N7O19P3S 889 ModelSEED -5 1 0 null 0 -840.36 3.58831 30:2.61;26:2.01;23:1.46;56:4.52;22:6.72 9:-3.48;17:3.82;8:-9.18 null null null O=C(NCCSC(=O)/C=C(/CC(=O)[O-])\C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O GXKSHRDAHFLWPN-RKYLSHMCSA-I HMDB01057 70772 InChI=1S/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h9,12-13,15,20-22,26,39-40H,4-8,10-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/b14-9+/t15-,20-,21-,22+,26-/m1/s1 C03231 3mgcoa TRANS-3-METHYL-GLUTACONYL-COA cpd02069 MNXM541 3php 3-Phosphonooxypyruvate C3H2O7P 182 ModelSEED -3 1 0 null 0 -361.42 0.333466 4:6.87;6:17.44;3:1.68;10:2.81 null null null [O-]C(=O)C(=O)COP(=O)([O-])[O-] LFLUCDOSQPJJBE-UHFFFAOYSA-K HMDB01024;HMDB60175 977329 18110;11883;11884;20191;30933;1661;20192 InChI=1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3 C03232 3php 3-P-HYDROXYPYRUVATE cpd02070 MNXM1894 4,5-Dihydroxyphthalate 4,5-Dihydroxyphthalate C8H4O6 196 ModelSEED -2 1 0 null 0 -214.64 1.41115 11:5.55;8:3;13:8.96;14:12.61 13:-6.44;14:-6.44 null null null [O-]C(=O)c1cc(O)c(cc1C(=O)[O-])O YZBCICVNBHNLTK-UHFFFAOYSA-L 17199;11924;1746;20273;58051 InChI=1S/C8H6O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,9-10H,(H,11,12)(H,13,14)/p-2 C03233 CPD-636 cpd02071 MNXM37553 4-Hydroxypheoxyacetate 4-Hydroxypheoxyacetate C8H7O4 167 ModelSEED -1 1 0 null 0 -112.56 0.957533 10:9.93;11:3.26 4:-6.5;10:-5.89 null null null [O-]C(=O)COc1ccc(cc1)O PKGWLCZTTHWKIZ-UHFFFAOYSA-M 1881 InChI=1S/C8H8O4/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C03235 cpd02072 MNXM4396 5-Hydroxypentanoyl-CoA 5-Hydroxypentanoyl-CoA C26H41N7O18P3S 864 ModelSEED -3 1 0 null 0 -817.2 3.6063 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null OCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O AMSWDUXCNHIVFP-ZMHDXICWSA-J 15501;12134;20593;2066;57357 InChI=1S/C26H44N7O18P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-10-55-17(36)5-3-4-9-34)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,34,37-38H,3-12H2,1-2H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t15-,19-,20-,21+,25-/m1/s1 C03237 5-HYDROXYPENTANOYL-COA cpd02073 MNXM4404 5alpha-Cholestan-3-one 5alpha-Cholestan-3-one C27H46O 386 ModelSEED 0 1 0 null 0 2.75 7.2088 25:-7.35 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCC(=O)C2)C)C PESKGJQREUXSRR-UXIWKSIVSA-N HMDB00871 17762;12173;20647;2141 InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1 C03238 CPD-1081 cpd02074 MNXM916 6a2ohxnt 2-Oxo-6-aminocaproate C6H11NO3 145 ModelSEED 0 1 0 null 0 -108.81 0.489865 6:3.24 4:-9.66;10:10.01 null null null [NH3+]CCCCC(=O)C(=O)[O-] GWENQMVPLJAMAE-UHFFFAOYSA-N HMDB12151 17534;12205;20701;2170;58183 InChI=1S/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10) C03239 6a2ohxnt 2-KETO-6-AMINO-CAPROATE cpd02075 MNXM2496 6-Deoxyerythronolide B 6-Deoxyerythronolide B C21H38O6 386 ModelSEED 0 1 0 null 0 10000000 10000000 26:15.06;9:18.12;20:14.06;10:14.56 12:-6.96;18:-7.66;20:-3.03;26:-2.96;10:-3.01 null null null CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@H](C[C@H](C(=O)[C@@H]([C@H]([C@H]1C)O)C)C)C HQZOLNNEQAKEHT-IBBGRPSASA-N 16089;12213;20715;2182;41952 InChI=1S/C21H38O6/c1-8-16-12(4)19(24)13(5)17(22)10(2)9-11(3)18(23)14(6)20(25)15(7)21(26)27-16/h10-16,18-20,23-25H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,16-,18+,19+,20+/m1/s1 C03240 CPD-428 cpd02076 MNXM2624 6-Hydroxyhexan-6-olide 6-Hydroxyhexan-6-olide C6H10O3 130 ModelSEED 0 1 0 null 0 -94.94 1.28765 5:12.46 7:-7.11;5:-3.91 null null null O[CH]1CCCCC(=O)O1 FXIBGWAZMBWMLW-UHFFFAOYSA-N 17075;12216;20726;2190 InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9-5/h5,7H,1-4H2 C03241 6-HYDROXYHEXAN-6-OLIDE cpd02077 MNXM5607 8,11,14-Icosatrienoate 8,11,14-Icosatrienoate C20H33O2 305 ModelSEED -1 1 0 null 0 9.49 1.80072 17:4.89 null null null CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)[O-] HOBAELRKJCKHQD-QNEBEIHSSA-M HMDB02925;HMDB06735 53486;43587;71589 InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12- C03242 CE2516 CPD-8120 cpd02078 MNXM39499 Phenanthraquinone Phenanthraquinone C14H8O2 208 ModelSEED 0 1 0 null 0 5.68 2.79117 13:-8.61 null null null O=C1C(=O)c2ccccc2c2c1cccc2 YYVYAPXYZVYDHN-UHFFFAOYSA-N 37454;20817;2330 InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H C03243 cpd02079 MNXM3210 ADPribose 2'-phosphate ADPribose 2'-phosphate C15H21N5O17P3 636 ModelSEED -3 1 0 null 0 -798.47 3.78177 38:6.71;22:2.61;40:2;35:11.65;26:1.45 35:-4.26;9:-3.48;15:3.94;6:-9.18 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)O)[O-])[O-])O[C@H]([C@@H]1OP(=O)([O-])[O-])n1cnc2c1ncnc2N OCOLIMYIUOUURJ-TYASJMOZSA-J HMDB06336 37463;20849;2352;58673 InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(35-38(25,26)27)9(23)6(33-14)2-32-39(28,29)37-40(30,31)36-15-10(24)8(22)5(1-21)34-15/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/p-4/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1 C03246 CPD-861 cpd02080 MNXM3207 2-Butynedioic acid 2-Butynedioic acid C4O4 112 ModelSEED -2 1 0 null 0 -83 4.64531 3:1.13;7:2.39 null null null [O-]C(=O)C#CC(=O)[O-] YTIVTFGABIZHHX-UHFFFAOYSA-L 15357;13716;19487;30781;19488;22969;2420;30782 InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)/p-2 C03248 CPD-1831 cpd02081 MNXM4437 Aldohexose 6-phosphate Aldohexose 6-phosphate C6H12O9P 259 ModelSEED -1 1 0 null 0 -428.46 0.829726 15:6.77;8:14.17;6:13.41;5:11.91;14:1.78;10:12.47 6:-3.51;10:-3.69;4:-3.49;8:-3.37;12:-7.63 null null null O=C[C@@H]([C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)O VFRROHXSMXFLSN-SLPGGIOYSA-L 15954;12968;21002;42666;57584 InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6+/m0/s1 C03251 CPD-9755 cpd02082 MNXM4480 Cetraxate benzyl ester Cetraxate benzyl ester C24H30NO4 396 ModelSEED 1 1 0 null 0 -62.75 2.13351 11:-7.44;8:10.22;22:-6.82 null null null [NH3+]C[C@@H]1CC[C@H](CC1)C(=O)Oc1ccc(cc1)CCC(=O)OCc1ccccc1 LPWHBGUXJFSETQ-XUTJKUGGSA-O 16487;13958;23083;3564;57790 InChI=1S/C24H29NO4/c25-16-19-6-11-21(12-7-19)24(27)29-22-13-8-18(9-14-22)10-15-23(26)28-17-20-4-2-1-3-5-20/h1-5,8-9,13-14,19,21H,6-7,10-12,15-17,25H2/p+1/t19-,21- C03256 CETRAXATE-BENZYL-ESTER cpd02083 MNXM410 cpppg3 CoproporphyrinogenIII C36H40N4O8 656 ModelSEED -4 1 0 null 0 10000000 10000000 31:4.23;4:16.99;25:17.64;47:4.58;43:5.01;19:3.8 null null null [O-]C(=O)CCc1c2Cc3[nH]c(c(c3C)CCC(=O)[O-])Cc3[nH]c(Cc4[nH]c(Cc(c1C)[nH]2)c(CCC(=O)[O-])c4C)c(c3CCC(=O)[O-])C NIUVHXTXUXOFEB-UHFFFAOYSA-J HMDB01261 189411;189455 15439;14020;23386;3880;41560;57309 InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4 C03263 cpppg3 COPROPORPHYRINOGEN_III cpd02084 MNXM30866 D-2-Hydroxyisocaproate D-2-Hydroxyisocaproate C6H11O3 131 ModelSEED -1 1 0 null 0 -120.12 0.420792 4:14.21;6:4.26 4:-3.7 null null null O[C@@H](C(=O)[O-])CC(C)C LVRFTAZAXQPQHI-RXMQYKEDSA-M HMDB00624 55534;55535 InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/p-1/t5-/m1/s1 C03264 CE5456 CPD-17492;CPD-17912 cpd02085 MNXM3220 beta-D-Fructose 2-phosphate beta-D-Fructose 2-phosphate C6H12O9P 259 ModelSEED -1 1 0 null 0 -431.67 1.3115 16:14.96;12:14.24;8:12.51;14:6.47;10:13.66;13:1.43 2:-4.27;8:-3.86;10:-3.35;16:-2.9;12:-3.52 null null null OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)OP(=O)([O-])[O-] PMTUDJVZIGZBIX-ZXXMMSQZSA-L HMDB06800 12350;57267 InChI=1S/C6H13O9P/c7-1-3-4(9)5(10)6(2-8,14-3)15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6+/m1/s1 C03267 f2p FRUCTOSE-2-PHOSPHATE cpd02086 MNXM92358 Glycoprotein D-mannose Glycoprotein D-mannose C34H57N5O23 903 ModelSEED 0 1 0 null 0 -742.93 6.60402 null null null *O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O KPDVTFCJZARBOY-YZYVISRGSA-N InChI=1S/C34H57N5O23/c1-9(43)36-12(30(35)55)4-17(46)39-31-18(37-10(2)44)22(49)28(14(6-41)57-31)61-32-19(38-11(3)45)23(50)29(15(7-42)59-32)62-34-27(54)25(52)21(48)16(60-34)8-56-33-26(53)24(51)20(47)13(5-40)58-33/h12-16,18-29,31-34,40-42,47-54H,4-8H2,1-3H3,(H2,35,55)(H,36,43)(H,37,44)(H,38,45)(H,39,46)/t12-,13+,14+,15+,16+,18+,19+,20+,21+,22+,23+,24-,25-,26-,27-,28+,29+,31?,32-,33+,34-/m0/s1 C03268 cpd02087 MNXM4548 D-galacto-Hexodialdose D-galacto-Hexodialdose C6H10O6 178 ModelSEED 0 1 0 null 0 -208.8 1.50363 10:15.27;6:13.03;1:11.29;12:13.88;11:12.21 12:-3.73;11:-4.27;3:-4.26;8:-8.14;6:-3.52;10:-3.52 null null null O=C[C@H]1O[CH](O)[C@@H]([C@H]([C@H]1O)O)O VYPPEYAOCURAAE-GUCUJZIJSA-N 16222;12930;20945;4131;57686 InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1-6,9-12H/t3-,4+,5+,6- C03269 CPD-155 cpd02088 MNXM96504 Globoside Globoside C45H80N2O24 1032 ModelSEED 0 1 0 null 0 -755.5 6.37566 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O 1605608 61360 C03272 gbside_cho cpd02089 MNXM1410 glusa 5-Oxopentanoate C5H7O3 115 ModelSEED -1 1 0 null 0 -108.64 0.32954 4:15.09;5:4.33 8:-6.94 null null null O=CCCCC(=O)[O-] VBKPPDYGFUZOAJ-UHFFFAOYSA-M HMDB12233 16120;12156;14323;20623;24328;39153;2115;39151 InChI=1S/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)/p-1 C03273 oxptn CPD-280 cpd02090 MNXM598 g3pg Glycerophosphoglycerol C6H14O8P 245 ModelSEED -1 1 0 null 0 -383.36 0.814148 4:1.89;11:13.68;15:15.96;14:15.38;13:14.27 11:-3.22;13:-3.22;15:-2.89;14:-2.89 null null null OC[CH](COP(=O)(OC[CH](CO)O)[O-])O LLCSXHMJULHSJN-UHFFFAOYSA-M 5457;61933 InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/p-1 C03274 g3pg GLYCEROPHOSPHOGLYCEROL cpd02091 MNXM1103 Imidazole pyruvate Imidazole pyruvate C6H5N2O3 153 ModelSEED -1 1 0 null 0 -70.4 1.13379 2:19.33;4:12.79;10:2.69 9:-9.86;6:6.69 null null null [O-]C(=O)C(=O)Cc1c[nH]cn1 JEJNWEREQWMOHB-UHFFFAOYSA-M 17406;11737;14433;24771;5871;58133;59013 InChI=1S/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11)/p-1 C03277 IMIDAZOLE-PYRUVATE cpd02093 MNXM57439 Inosine-5'-carboxylate Inosine-5'-carboxylate C11H11N4O7 311 ModelSEED -1 1 0 null 0 -167.68 2.92438 21:6.33;15:8.93;14:12.87;18:14.27 15:-5.14;18:-3.51;9:3;14:-3.66;7:-4.53;6:-2.92 null null null [O-]C(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2=O CIRNIUUAKUMAGX-KQYNXXCUSA-M InChI=1S/C11H12N4O7/c16-6-4(1-21-11(19)20)22-10(7(6)17)15-3-14-5-8(15)12-2-13-9(5)18/h2-4,6-7,10,16-17H,1H2,(H,19,20)(H,12,13,18)/p-1/t4-,6-,7-,10-/m1/s1 C03280 cpd02094 MNXM5194 Kanamycin 3'-phosphate Kanamycin 3'-phosphate C18H40N4O14P 567 ModelSEED 3 1 0 null 0 -568.58 3.965 27:13.34;10:12.69;37:6.69;35:1.72 17:9.8;9:9.18;33:8.65;27:-3.6;10:-3.75;18:7.84 null null null OC[C@H]1O[C@H](O[C@H]2[C@H]([NH3+])C[C@@H]([C@H]([C@@H]2O)O[C@H]2O[C@H](C[NH3+])[C@H]([C@@H]([C@H]2O)OP(=O)([O-])[O-])O)[NH3+])[C@@H]([C@H]([C@@H]1O)[NH3+])O BYGWYFIZOSNIDM-CAFUKSGOSA-P 16823;14488;24946;6105;57909 InChI=1S/C18H37N4O14P/c19-2-6-10(25)16(36-37(29,30)31)13(28)18(32-6)35-15-5(21)1-4(20)14(12(15)27)34-17-11(26)8(22)9(24)7(3-23)33-17/h4-18,23-28H,1-3,19-22H2,(H2,29,30,31)/p+2/t4-,5+,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16+,17-,18-/m1/s1 C03281 Kanamycin-3-phosphates cpd02095 MNXM840 24dab L-2,4-Diaminobutyrate C4H11N2O2 119 ModelSEED 1 1 0 null 0 -87.28 0.469286 6:2.55 4:8.26;8:10.25 null null null [O-]C(=O)[C@@H]([NH3+])CC[NH3+] OGNSCSPNOLGXSM-VKHMYHEASA-O HMDB06284 16028;13044;13045;21191;48950;21192;6154;58761 InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/p+1/t3-/m0/s1 C03283 24dab CPD-470 cpd02096 MNXM2053 L-3-Amino-isobutyrate L-3-Amino-isobutyrate C4H9NO2 103 ModelSEED 0 1 0 null 0 -86.3 0.306163 5:4.17 7:10.32 null null null [O-]C(=O)[C@H](C[NH3+])C QCHPKSFMDHPSNR-VKHMYHEASA-N HMDB02166 18188;11043;18745;390;41058;6167;33094;58655 InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 C03284 CPD-466 cpd02097 MNXM1280 glu5p L-Glutamyl 5-phosphate C5H8NO7P 226 ModelSEED -2 1 0 null 0 -379.03 0.402619 4:5.86;13:1.9;3:0.68 12:9.51;8:-7.45 null null null O=C(OP(=O)([O-])[O-])CC[C@@H](C(=O)[O-])[NH3+] PJRXVIJAERNUIP-VKHMYHEASA-L HMDB01228 17798;13108;13113;21312;6230;58274 InChI=1S/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)/p-2/t3-/m0/s1 C03287 glu5p L-GLUTAMATE-5-P cpd02098 MNXM1838 L-xylo-Hexulonolactone L-xylo-Hexulonolactone C6H8O6 176 ModelSEED 0 1 0 null 0 -206.76 1.03211 6:17.59;12:15.67;9:13.94;2:9.58 11:-7.87;9:-3.37;6:-3.88;12:-2.9 null null null OC[C@@H]([C@H]1OC(=O)C(=C1[O-])O)O KRGQEOSDQHTZMX-UHFFFAOYSA-N 125365;73681 InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-3,5,7-9H,1H2 C03289 2-KETO-L-GULONOLACTONE cpd02099 MNXM4645 L-threo-3-Phenylserine L-threo-3-Phenylserine C9H11NO3 181 ModelSEED 0 1 0 null 0 -89.09 0.873108 12:2.16;6:13.96 6:-3.35;10:8.88 null null null O[C@@H]([C@@H](C(=O)[O-])[NH3+])c1ccccc1 VHVGNTVUSQUXPS-YUMQZZPRSA-N HMDB02184 16795;13067;21401;6336;57901 InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8-/m0/s1 C03290 CPD-644;CPD-8855 cpd02100 MNXM1238 xu5p-L L-Xylulose 5-phosphate C5H9O8P 229 ModelSEED -2 1 0 null 0 -393.5 0.57012 13:6.77;6:14.89;4:18.61;10:14.31;1:11.4;12:1.78 8:-8.53;6:-3.4;10:-3.23;4:-3.81 null null null OCC(=O)[C@@H]([C@H](COP(=O)([O-])[O-])O)O FNZLKVNUWIIPSJ-WHFBIAKZSA-L 16593;13191;21427;6328;57829 InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5-/m0/s1 C03291 xu5p__L L-XYLULOSE-5-P cpd02101 MNXM61442 Mercaptoacetyl-Phe-Leu Mercaptoacetyl-Phe-Leu C17H23N2O4S 351 ModelSEED -1 1 0 null 0 -103.844 1.73821 18:9.45;4:16.05;5:15.24;20:3.52 5:-4.7;18:-9.88;4:-4.39 null null null SCC(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])CC(C)C)Cc1ccccc1 FFURXGIJWDIUDN-KBPBESRZSA-M 6765 InChI=1S/C17H24N2O4S/c1-11(2)8-14(17(22)23)19-16(21)13(18-15(20)10-24)9-12-6-4-3-5-7-12/h3-7,11,13-14,24H,8-10H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/p-1/t13-,14-/m0/s1 C03292 cpd02102 MNXM4718 N-Adenylylanthranilate N-Adenylylanthranilate C17H17N6O8P 464 ModelSEED -2 1 0 null 0 -252.38 3.20006 22:2.24;21:17.74;31:3.26;14:12.87;18:14.27 21:-0.21;18:-3.51;22:-8.35;14:-3.66;9:-3.48;15:4.03 null null null O[C@@H]1[C@@H](COP(=O)(Nc2ccccc2C(=O)[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N VRPRDYILQKJWNN-XNIJJKJLSA-L 17469;12588;21667;7244;58156 InChI=1S/C17H19N6O8P/c18-14-11-15(20-6-19-14)23(7-21-11)16-13(25)12(24)10(31-16)5-30-32(28,29)22-9-4-2-1-3-8(9)17(26)27/h1-4,6-7,10,12-13,16,24-25H,5H2,(H,26,27)(H2,18,19,20)(H2,22,28,29)/p-2/t10-,12-,13-,16-/m1/s1 CPD-486 cpd02103 MNXM1756 sucarg N2-Succinyl-L-arginine C10H17N4O5 273 ModelSEED -1 1 0 null 0 -179.58 1.87444 16:3.88;7:2.79;2:15.51 2:-4.42;19:12.15;13:-0.77 null null null O=C(N[C@H](C(=O)[O-])CCCNC(=[NH2+])N)CCC(=O)[O-] UMOXFSXIFQOWTD-LURJTMIESA-M 17705;12637;21819;7372;58241 InChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/p-1/t6-/m0/s1 C03296 sucarg CPD-421 cpd02104 MNXM92466 N-Methyl-L-histidine N-Methyl-L-histidine C7H11N3O2 169 ModelSEED 0 1 0 null 0 -37.08 1.43697 6:13.1;10:1.54 4:6.45;9:10.21 null null null [O-]C(=O)[C@@H]([NH2+]C)Cc1c[nH]cn1 CYZKJBZEIFWZSR-LURJTMIESA-N 50601;50600;7464;75895 InChI=1S/C7H11N3O2/c1-8-6(7(11)12)2-5-3-9-4-10-5/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 C03298 CPD-15285 cpd02105 MNXM65156 O-Decanoyl-L-carnitine O-Decanoyl-L-carnitine C17H33NO4 315 ModelSEED 0 1 0 null 0 -90.32 2.21353 13:4.22 9:-7.06 null null null CCCCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)[O-] LZOSYCMHQXPBFU-OAHLLOKOSA-N HMDB62631 28717;21951;7681 InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3/t15-/m1/s1 C03299 cpd02106 MNXM723079 O-beta-D-Xyloxylzeatin O-beta-D-Xyloxylzeatin C15H21N5O5 351 ModelSEED 0 1 0 null 0 -46.36 3.12882 25:13.74;21:12.7;5:9.87;24:15.02 21:-3.74;19:-3.96;24:-3.51;25:-3.37;4:-2.96;7:4.03 null null null C/C(=C\CNc1ncnc2c1[nH]cn2)/CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O TXRCLBGOCYVFHF-SVOARWBNSA-O InChI=1S/C15H20N5O5/c1-8(4-24-15-12(23)11(22)9(21)5-25-15)2-3-16-13-10-14(18-6-17-10)20-7-19-13/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H-,16,17,18,19,20)/q-1/p+1/b8-2+/t9-,11+,12-,15-/m1/s1 cpd02107 MNXM78151 Prolyl-2-naphthylamide Prolyl-2-naphthylamide C15H16N2O 240 ModelSEED 0 1 0 null 0 29.771 2.41264 11:12.4 16:9.46;11:-0.81 null null null O=C([CH]1CCC[NH2+]1)Nc1ccc2c(c1)cccc2 IEZATIIUZVDELT-UHFFFAOYSA-O 28109;26275;8457 InChI=1S/C15H16N2O/c18-15(14-6-3-9-16-14)17-13-8-7-11-4-1-2-5-12(11)10-13/h1-2,4-5,7-8,10,14,16H,3,6,9H2,(H,17,18)/p+1 C03305 cpd02108 MNXM3362 Strictosidine aglycone Strictosidine aglycone C21H24N2O4 368 ModelSEED 0 1 0 null 0 -14.36 2.94399 21:16.38;11:12.2 17:-8.82;11:-4.02;12:-6.58;2:9.28;20:-9.49 null null null COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@@H]1[NH2+]CCc2c1[nH]c1c2cccc1)C=C)O HXLWDALZXJIPSY-LPIRWUFSSA-O 17096;15123;26793;9289;58012 InChI=1S/C21H24N2O4/c1-3-12-15(16(20(24)26-2)11-27-21(12)25)10-18-19-14(8-9-22-18)13-6-4-5-7-17(13)23-19/h3-7,11-12,15,18,21-23,25H,1,8-10H2,2H3/p+1/t12-,15+,18+,21-/m1/s1 C03309 STRICTOSIDINE-AGLYCONE cpd02109 MNXM35450 Thien-2-ylacetonitrile Thien-2-ylacetonitrile C6H5NS 123 ModelSEED 0 1 0 null 0 46.97 5.07373 2:12.3 4:-8.15 null null null N#CCc1cccs1 CLSHQIDDCJTHAJ-UHFFFAOYSA-N 27382;26950;9541 InChI=1S/C6H5NS/c7-4-3-6-2-1-5-8-6/h1-2,5H,3H2 C03311 cpd02110 MNXM22394 Urate D-ribonucleotide Urate D-ribonucleotide C10H12N4O10P 379 ModelSEED -1 1 0 null 0 -427.63 3.24387 24:6.71;15:13.52;6:9.69;9:7.67;16:12.89;23:1.78 15:-3.6;20:-3.51;6:-2.82;16:-5.86;7:-3.78;9:-4.95 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1n1c(=O)[nH]c2c1[nH]c(O)nc2=O)COP(=O)([O-])[O-] YWNXQSHHYSTFPH-UMMCILCDSA-L 17145;15291;27217;9886 InChI=1S/C10H13N4O10P/c15-4-2(1-23-25(20,21)22)24-8(5(4)16)14-6-3(11-10(14)19)7(17)13-9(18)12-6/h2,4-5,8,15-16H,1H2,(H,11,19)(H2,20,21,22)(H2,12,13,17,18)/p-2/t2-,4-,5-,8-/m1/s1 C03312 CPD-443 cpd02111 MNXM9084 Reduced Vitamin K Reduced Vitamin K C31H48O2 452 ModelSEED 0 1 0 null 0 2.511 2.6484 null null null *c1c(O)c2ccccc2c(c1C)O 8784 C05850 cpd02112 MNXM4880 Xanthine-8-carboxylate Xanthine-8-carboxylate C6H3N4O4 195 ModelSEED -1 1 0 null 0 -110.61 2.74409 8:8.08;13:3.16;3:12.04 8:-6.3;5:-1.82 null null null [O-]C(=O)c1nc2c(n1)[nH]c(nc2[O-])[O-] VRZJGNXBSRQZGM-UHFFFAOYSA-M 16806;15319;27318;30881;10060;27319 InChI=1S/C6H4N4O4/c11-4-1-2(9-6(14)10-4)8-3(7-1)5(12)13/h(H,12,13)(H3,7,8,9,10,11,14)/p-1 C03314 XANTHINE-8-CARBOXYLATE cpd02113 MNXM899 dtdprmn dTDP-rhamnose C16H24N2O15P2 546 ModelSEED -2 1 0 null 0 -686.89 2.92935 20:2.48;13:14.24;9:9.36;24:1.68;30:12.65;35:13.51 9:-5.74;3:-3.68;35:-3.47;30:-3.74;33:-3.51;13:-3.14 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O ZOSQFDVXNQFKBY-CGAXJHMRSA-L HMDB06354 15774;10518;14083;23547;46114;35452;57510;61119 InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8-,9+,10+,11-,12+,13+,15+/m0/s1 C03319 dtdprmn DTDP-RHAMNOSE cpd02114 MNXM2300 (6S)-Hydroxyhyoscyamine (6S)-Hydroxyhyoscyamine C17H23NO4 305 ModelSEED 0 1 0 null 0 10000000 10000000 10:15.36;22:14.54 5:-7.22;10:-2.68;15:9.1;22:-2.96 null null null OC[CH](c1ccccc1)C(=O)O[C@H]1C[CH]2C[CH]([CH](C1)[NH+]2C)O WTQYWNWRJNXDEG-VXUTWAGNSA-O 15645;10929;10930;18611;258;57459 InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/p+1/t12-,13-,14?,15+,16-/m0/s1 C03325 CPD-2202 cpd02115 MNXM31412 (Ac)2-L-Lys-D-Ala-D-Ala (Ac)2-L-Lys-D-Ala-D-Ala C16H27N4O6 371 ModelSEED -1 1 0 null 0 -204.78 2.69 5:14.65;25:3.24;18:15.7;4:15.86;16:15.3 4:-4.04;16:-4.63;5:-4.38;18:-0.39 null null null CC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCCCNC(=O)C VIHGYLJIMMKSBR-BREBYQMCSA-M 270 InChI=1S/C16H28N4O6/c1-9(14(23)19-10(2)16(25)26)18-15(24)13(20-12(4)22)7-5-6-8-17-11(3)21/h9-10,13H,5-8H2,1-4H3,(H,17,21)(H,18,24)(H,19,23)(H,20,22)(H,25,26)/p-1/t9-,10-,13+/m1/s1 C03326 cpd02116 MNXM31558 (R)-2-(n-Propyl)-malate (R)-2-(n-Propyl)-malate C7H10O5 174 ModelSEED -2 1 0 null 0 -199.37 0.485 8:3.63;5:13.87;10:5.57 5:-3.92 null null null CCCC(C(=O)[O-])(CC(=O)[O-])O KLURIVUFKOVPER-SSDOTTSWSA-L 27567;18647;307;28652;1270;19770;19771 InChI=1S/C7H12O5/c1-2-3-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2/t7-/m1/s1 C03328;C05994 cpd02117 MNXM1610 (S)-Canadine (S)-Canadine C20H21NO4 339 ModelSEED 0 1 0 null 0 -21.76 4.61395 19:-9.66;16:-8.22;22:-7.5;23:-6.79;3:5.47 null null null COc1c(OC)ccc2c1CN1CCc3c([C@@H]1C2)cc1c(c3)OCO1 VZTUIEROBZXUFA-INIZCTEOSA-N 16592;11059;11074;18773;413 InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m0/s1 C03329 S-TETRAHYDROBERBERINE cpd02118 MNXM3437 2,3,5-Trihydroxytoluene 2,3,5-Trihydroxytoluene C7H8O3 140 ModelSEED 0 1 0 null 0 -90.49 1.34273 10:11.2;4:14.44;8:8.6 4:-6.2;8:-6.35;10:-5.94 null null null Oc1cc(C)c(c(c1)O)O GIGNQZIJYUEWTI-UHFFFAOYSA-N 17185;11410;19299;866 InChI=1S/C7H8O3/c1-4-2-5(8)3-6(9)7(4)10/h2-3,8-10H,1H3 C03338 CPD-616 cpd02119 MNXM892 Greenwald ester Greenwald ester C3H5O10P2 263 ModelSEED -3 1 0 null 0 -584.4 0.380214 4:6.52;14:7.13;9:3.53;13:2.01;3:1.4 null null null [O-]C(=O)[CH](OP(=O)([O-])[O-])COP(=O)([O-])[O-] XOHUEYCVLUUEJJ-UWTATZPHSA-I HMDB01294 6798337 17720;11417;19306;872;19324;28907;19307;19325;41885;873;58248 InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/p-5/t2-/m1/s1 C01159;C03339 23dpg 23-DIPHOSPHOGLYCERATE cpd02120 MNXM807 23dhdp Dihydrodipicolinate C7H5NO4 167 ModelSEED -2 1 0 null 0 -133.7 1.34588 11:3.17;7:3.92 2:-2.16 null null null [O-]C(=O)[C@@H]1CC=CC(=N1)C(=O)[O-] UWOCFOFVIBZJGH-YFKPBYRVSA-L HMDB12247 11421;18042;878;30620;19312;23739;29048;48052 InChI=1S/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)/p-2/t5-/m0/s1 C03340 23dhdp 2-3-DIHYDRODIPICOLINATE cpd02121 MNXM1625 2-Amino-4-oxopentanoate 2-Amino-4-oxopentanoate C5H9NO3 131 ModelSEED 0 1 0 null 0 -114.7 0.355156 6:2.11;2:18.68 9:-7.8;4:8.78 null null null CC(=O)C[C@H](C(=O)[O-])[NH3+] QUCHWTCTBHQQDU-SCSAIBSYSA-N 134102;136679;15914;1008;11514;19462;57563 InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m1/s1 C03341 2-AMINO-4-OXO-PENTOATE;CPD-299 cpd02122 MNXM34979 2-Dehydro-D-galactonate 2-Dehydro-D-galactonate C6H9O7 193 ModelSEED -1 1 0 null 0 -258.18 0.742035 11:2.67;6:18.74;10:13.96;4:16.07;13:14.97;1:11.63 10:-3.37;13:-2.9;4:-3.87;6:-3.52 null null null OC[C@H]([C@@H]([C@@H](C(=O)C(=O)[O-])O)O)O VBUYCZFBVCCYFD-UZBSEBFBSA-M 28023;1065;19538 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/p-1/t2-,3+,4+/m1/s1 C03342 cpd02123 MNXM4670 2-Ethylhexyl phthalate 2-Ethylhexyl phthalate C16H21O4 277 ModelSEED -1 1 0 null 0 -122 1.18278 11:3.08 8:-6.96 null null null CCCC[CH](COC(=O)c1ccccc1C(=O)[O-])CC DJDSLBVSSOQSLW-UHFFFAOYSA-M HMDB13248 17243;1094;11575;58071 InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)/p-1 C03343 2-ETHYLHEXYL-PHTHALATE cpd02124 MNXM524 2maacoa 2-Methylacetoacetyl-CoA C26H38N7O18P3S 862 ModelSEED -4 1 0 null 0 -812.8 3.58779 50:11.9;26:2.01;22:1.46;30:2.62;21:6.72 9:-3.48;17:3.94;8:-9.18 null null null O=C(NCCSC(=O)[CH](C(=O)C)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O NHNODHRSCRALBF-NQNBQJKNSA-J HMDB01157 70836 15476;11613;1195;19687;57335 InChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t13?,15-,18-,19-,20+,24-/m1/s1 C03344 2maacoa 2-METHYL-ACETO-ACETYL-COA cpd02125 MNXM609 2mb2coa Tiglyl-CoA C26H38N7O17P3S 846 ModelSEED -4 1 0 null 0 -762.53 3.58421 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null C/C=C(/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)\C PMWATMXOQQZNBX-DKBZLLMOSA-J HMDB02054;HMDB00993;HMDB02371;HMDB06871;HMDB62753 70799 11614;15478;10949;11619;1199;1204;19691;19697;57260;57337 InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/b14-5+/t15-,18-,19-,20+,24-/m1/s1 C03345 2mb2coa CPD-1083 cpd02126 MNXM36103 3,5-Dichloro-L-tyrosine 3,5-Dichloro-L-tyrosine C9H8Cl2NO3 248 ModelSEED -1 1 0 null 0 -92.55 1.82063 13:6.45;14:1.27 13:-7.5;12:9.44 null null null [O-]C(=O)[C@H](Cc1cc(Cl)c(c(c1)Cl)[O-])[NH3+] MPHURJQUHZHALJ-ZETCQYMHSA-M 28016;1400;19903 InChI=1S/C9H9Cl2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/p-1/t7-/m0/s1 C03347 cpd02127 MNXM36142 Colitose Colitose C6H12O4 148 ModelSEED 0 1 0 null 0 -142.21 1.33262 4:14.07;10:11.7;9:14.74 10:-4.24;9:-3.38;4:-3.11;5:-3.99 null null null O[C@H]1C[C@H](O)[C@@H](O[C@H]1C)O KYPWIZMAJMNPMJ-OMMKOOBNSA-N 1416;23360 InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6+/m0/s1 C03348 CPD-15614 cpd02128 MNXM11828 3-Aminopropanesulfonate 3-Aminopropanesulfonate C3H9NO3S 139 ModelSEED 0 1 0 null 0 -125.142 0.807143 3:-0.99 8:10.19 null null null [NH3+]CCCS(=O)(=O)[O-] SNKZJIOFVMKAOJ-UHFFFAOYSA-N 1457 InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7) C03349 CPD-11725 cpd02129 MNXM2785 3-Hydroxybenzyl alcohol 3-Hydroxybenzyl alcohol C7H8O2 124 ModelSEED 0 1 0 null 0 -47.76 0.886404 7:15.13;9:9.38 9:-5.97;7:-2.84 null null null OCc1cccc(c1)O OKVJCVWFVRATSG-UHFFFAOYSA-N HMDB59712 17069;11830;1540;20066 InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2 C03351 3-OH-BENZYL-ALCOHOL cpd02130 MNXM36604 3-Anise alcohol 3-Anise alcohol C8H10O2 138 ModelSEED 0 1 0 null 0 -33.11 0.957303 9:14.91 7:-6.26;9:-2.84 null null null OCc1cccc(c1)OC IIGNZLVHOZEOPV-UHFFFAOYSA-N 1580 InChI=1S/C8H10O2/c1-10-8-4-2-3-7(5-8)6-9/h2-5,9H,6H2,1H3 C03352 cpd02131 MNXM4342 3-Methylthiopropanamine 3-Methylthiopropanamine C4H12NS 106 ModelSEED 1 1 0 null 0 3.73 0.81687 5:10.18 null null null CSCCC[NH3+] KKYSBGWCYXYOHA-UHFFFAOYSA-O 16696;11862;1609;20142;57866 InChI=1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3/p+1 C03354 CPD-631 cpd02132 MNXM10122 3-Phospho-D-erythronate 3-Phospho-D-erythronate C4H7O8P 214 ModelSEED -2 1 0 null 0 -408.32 0.449945 10:13.34;4:6.84;11:14.87;3:1.71;12:3.47 10:-4.09;11:-2.91 null null null OC[C@H]([C@H](C(=O)[O-])O)OP(=O)([O-])[O-] CMVHVKHUWLAUNF-PWNYCUMCSA-K 1656 InChI=1S/C4H9O8P/c5-1-2(3(6)4(7)8)12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-,3-/m1/s1 C03356 cpd02133 MNXM4357 4-Acetamidobutanoyl-CoA 4-Acetamidobutanoyl-CoA C27H42N8O18P3S 891 ModelSEED -3 1 0 null 0 -813.17 3.87264 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=C(NCCSC(=O)CCCNC(=O)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O UEKGDRAHBCQADD-HDRQGHTBSA-J 28684;11952;1778;20304;58583 InChI=1S/C27H45N8O18P3S/c1-15(36)29-7-4-5-18(38)57-10-9-30-17(37)6-8-31-25(41)22(40)27(2,3)12-50-56(47,48)53-55(45,46)49-11-16-21(52-54(42,43)44)20(39)26(51-16)35-14-34-19-23(28)32-13-33-24(19)35/h13-14,16,20-22,26,39-40H,4-12H2,1-3H3,(H,29,36)(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,28,32,33)(H2,42,43,44)/p-4/t16-,20-,21-,22+,26-/m1/s1 C03357 4-ACETAMIDOBUTANOYL cpd02134 MNXM10180 4-Chloro-2-methylphenol 4-Chloro-2-methylphenol C7H7ClO 142 ModelSEED 0 1 0 null 0 -16.89 1.12652 6:9.63 6:-5.95 null null null Clc1ccc(c(c1)C)O RHPUJHQBPORFGV-UHFFFAOYSA-N 1800 InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3 C03359 CPD-10615 cpd02135 MNXM3867 4-Nitrophenyl phosphate 4-Nitrophenyl phosphate C6H4NO6P 218 ModelSEED -2 1 0 null 0 10000000 10000000 4:6.22;3:1.26 null null null O=N(=O)c1ccc(cc1)OP(=O)([O-])[O-] XZKIHKMTEMTJQX-UHFFFAOYSA-L HMDB60272 17440;12035;1915;20458;40049;61146;163877 InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)/p-2 C03360 HC01104 CPD-194 cpd02136 MNXM3145 Sequoyitol Sequoyitol C7H14O6 194 ModelSEED 0 1 0 null 0 -205.31 1.50162 6:13.32;8:12.71;12:15.48;13:14.73;11:13.97 8:-3.5;6:-3.5;11:-3.49;13:-3.49;12:-3.49;4:-2.94 null null null CO[C@@H]1[C@@H](O)[C@H](O)[C@@H]([C@@H]([C@H]1O)O)O DSCFFEYYQKSRSV-GWJPIIGYSA-N HMDB31449 15975;12096;20535;2107 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3+,4-,5-,6+,7+ C03365 5-O-METHYL-MYO-INOSITOL cpd02137 MNXM3988 5-Phosphonooxy-L-lysine 5-Phosphonooxy-L-lysine C6H15N2O6P 242 ModelSEED 0 1 0 null 0 -334.58 0.595216 14:2.4;10:6.84;9:1.59 7:9.1;13:9.73 null null null [NH3+]C[C@H](OP(=O)([O-])[O-])CC[C@@H](C(=O)[O-])[NH3+] WLPXLNNUXMDSPG-UHNVWZDZSA-M HMDB59600 5696409 16752;12163;20627;2122;57882 InChI=1S/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/p-1/t4-,5+/m1/s1 C03366 pholys cpd02138 MNXM8189 6-alpha-Maltosylglucose 6-alpha-Maltosylglucose C18H32O16 504 ModelSEED 0 1 0 null 0 -535.24 4.52507 14:12.82;18:12.39;22:14.11;34:13.71;29:13.23;33:11.55 14:-3.74;34:-3.73;22:-3.51;32:-3.51;29:-3.49;9:-3.52 null null null OC[C@H]1O[C@H](OC[C@H]2O[CH](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O QSESWLKFTMBIPZ-UCFFOQEWSA-N 28191;20696;2238 InChI=1S/C18H32O16/c19-1-4-7(21)10(24)13(27)18(32-4)34-15-5(2-20)33-17(14(28)11(15)25)30-3-6-8(22)9(23)12(26)16(29)31-6/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16?,17+,18-/m1/s1 C03367 CPD-13564 cpd02139 MNXM93034 7''-O-Phosphohygromycin 7''-O-Phosphohygromycin C20H40N3O16P 609 ModelSEED 2 1 0 null 0 -653.41 5.77969 15:14.14;10:11.96;38:1.76;19:13.33;39:6.72 35:9.83;15:-3.54;19:-3.5;10:-4.11;22:7.85;34:8.43 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H]([NH3+])C[C@@H]([C@H]2O)[NH2+]C)[C@@H]2[C@H]([C@H]1O)OC1(O2)O[C@H]([C@H](COP(=O)([O-])[O-])[NH3+])[C@@H]([C@@H]([C@H]1O)O)O DDJWTKQJOKVHBW-HUCHGKBZSA-O InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(25)15(10(7)26)36-19-17-16(11(27)8(3-24)35-19)38-20(39-17)18(30)13(29)12(28)14(37-20)6(22)4-34-40(31,32)33/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6+,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20?/m1/s1 C03368 cpd02140 MNXM388 air AIR C8H13N3O7P 295 ModelSEED -1 1 0 null 0 -297.44 1.95392 18:6.74;9:12.87;17:1.78;14:14.27 11:-0.33;14:-3.51;12:7.94;9:-3.66;3:-5.09 null null null O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)n1c[nH+]cc1N PDACUKOKVHBVHJ-XVFCMESISA-M HMDB01235;HMDB02316;HMDB11609 111370 InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/p-1/t4-,6-,7-,8-/m1/s1 C03373 5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE cpd02141 MNXM1383 Bilirubin-glucuronoside Bilirubin-glucuronoside C39H42N4O12 758 ModelSEED -2 1 0 null 0 -215.36 7.32205 22:11.04;13:3.24;1:4.35;11:13.62;12:12.68;17:10.45 12:-3.74;11:-3.54;9:-3.52;22:-0.41;17:-0.41 null null null C=CC1=C(C)C(=O)N/C/1=C\c1[nH]c(c(c1C)CCC(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O)Cc1[nH]c(c(c1CCC(=O)[O-])C)/C=C/1\NC(=O)C(=C1C)C=C ARBDURHEPGRPSR-GEADQAOESA-L HMDB60169 159160 16427;13900;22874;3101;57767 InChI=1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/p-2/b26-13+,27-14+/t32-,33-,34+,35-,39+/m0/s1 C03374 BILIRUBIN-GLUCURONOSIDE cpd02142 MNXM2217 Bis(3-aminopropyl)amine Bis(3-aminopropyl)amine C6H20N3 134 ModelSEED 3 1 0 null 0 3.17 1.11408 8:7.37;1:10.85;9:9.54 null null null [NH3+]CCC[NH2+]CCC[NH3+] OTBHHUPVCYLGQO-UHFFFAOYSA-Q HMDB11634 16841;13912;22890;3117;57920 InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2/p+3 C03375 NORSPERMIDINE cpd02143 MNXM3005 D-Galactono-1,4-lactone D-Galactono-1,4-lactone C6H10O6 178 ModelSEED 0 1 0 null 0 -215.78 1.15083 6:14.24;9:13.52;12:15.64;10:12.03 10:-4.08;9:-3.37;12:-2.9;11:-7.45;6:-3.55 null null null OC[C@H]([C@@H]1OC(=O)[C@@H]([C@H]1O)O)O SXZYCXMUPBBULW-AIHAYLRMSA-N 15895;12932;20949;4133 InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5+/m1/s1 C03383 D-GALACTONO-1-4-LACTONE cpd02145 MNXM1044 D-Glucurono-6,2-lactone D-Glucurono-6,2-lactone C6H8O6 176 ModelSEED 0 1 0 null 0 -206.54 1.23921 1:8.44;12:12.09;6:13.18;10:15.1 11:-7.24;10:-3.54;8:-7.91;12:-4.08;6:-3.53 null null null O=C[C@@H]1OC(=O)[C@H]([C@H]([C@@H]1O)O)O JBQGSJDKHSBLDG-MBMOQRBOSA-N 17039;12977;21019;4180 InChI=1S/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h1-5,8-10H/t2-,3-,4+,5+/m1/s1 C03387 CPD-526 cpd02146 MNXM4190 Dimethylsulfonioacetate Dimethylsulfonioacetate C4H8O2S 120 ModelSEED 0 1 0 null 0 -66.88 2.06641 3:2.62 null null null [O-]C(=O)C[S+](C)C PSBDWGZCVUAZQS-UHFFFAOYSA-N 16471;14176;23817;4623 InChI=1S/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3 C03392 DIMETHYLSULFONIOACETATE cpd02147 MNXM1407 4per 4-Phosphoerythronate C4H6O8P 214 ModelSEED -3 1 0 null 0 -408.32 0.449945 9:14.69;3:1.77;4:6.89;12:3.48;11:13.22 9:-3.42;11:-4.08 null null null O[C@@H]([C@H](C(=O)[O-])O)COP(=O)([O-])[O-] ZCZXOHUILRHRQJ-PWNYCUMCSA-K 49003;1924;41926;49055;58766 InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-,3-/m1/s1 C03393 4per ERYTHRONATE-4P cpd02148 MNXM4635 Erythrulose 1-phosphate Erythrulose 1-phosphate C4H8O7P 199 ModelSEED -1 1 0 null 0 -357.08 0.418843 4:6.73;12:15.97;11:12.83;6:14.68;3:1.73 9:-8.55;11:-3.69;12:-2.91 null null null OC[C@@H](C(=O)COP(=O)([O-])[O-])O TZCZUVPSFJZERP-VKHMYHEASA-L 14216;17063;23959;4849;58002 InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/p-2/t3-/m0/s1 C03394 CPD-19136;ERYTHRULOSE-1P cpd02149 MNXM11547 Fatty acid methyl ester Fatty acid methyl ester C2H3O2R 60 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)OC 4986;13635;24023 C03395 Fatty-acid-methyl-esters cpd02150 MNXM91374 L-2,3-Diaminopropionate L-2,3-Diaminopropionate C3H8N2O2 104 ModelSEED 0 1 0 null 0 -80.61 0.437511 5:2.1 4:6.59;7:9.57 null null null [O-]C(=O)[C@H](C[NH3+])N PECYZEOJVXMISF-REOHCLBHSA-N HMDB02006 13043;16303;21190;42159;6153;18383;11419;19309;876;42164;49983;57721;58468;84374 InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1 C03401;C06393 23dappa 23-Diaminopropanoate;L-23-DIAMINOPROPANOATE cpd02151 MNXM4647 L-Tyrosine methyl ester L-Tyrosine methyl ester C10H13NO3 195 ModelSEED 0 1 0 null 0 -78.09 1.03006 13:9.51 12:-7.5;9:6.99;13:-5.96 null null null COC(=O)[C@H](Cc1ccc(cc1)O)N MWZPENIJLUWBSY-VIFPVBQESA-N HMDB29217 17215;13182;185566;21413;6314 InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1 C03404 L-TYROSINE-METHYL-ESTER cpd02152 MNXM722743 argsuc L-Argininosuccinate C10H17N4O6 289 ModelSEED -1 1 0 null 0 -224.81 1.83066 11:5.02;19:2.14;7:3.23 10:12.39;9:-0.64;18:9.13 null null null [NH2+]=C(N[C@H](C(=O)[O-])CC(=O)[O-])NCCC[C@@H](C(=O)[O-])[NH3+] KDZOASGQNOPSCU-ZBHICJROSA-M HMDB00052;HMDB01006 34575 15682;10960;21475;7098;57472 InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/p-1/t5-,6?/m0/s1 C03406 argsuc L-ARGININO-SUCCINATE cpd02153 MNXM725010 N-Acetylgalactosaminate N-Acetylgalactosaminate C8H12NO7 234 ModelSEED -1 1 0 null 0 -255.85 1.60182 11:13.34;4:15.48;8:11.95;15:3.37;6:14.57 4:-4.16;6:-3.39;11:-3.53;7:-4.33;8:-4.13 null null null CC(=O)N[C@H]1[C@H](O)O[C@@H]([C@@H]([C@@H]1O)O)C(=O)[O-] KSOXQRPSZKLEOR-HRJVDPJDSA-M InChI=1S/C8H13NO7/c1-2(10)9-3-4(11)5(12)6(7(13)14)16-8(3)15/h3-6,8,11-12,15H,1H3,(H,9,10)(H,13,14)/p-1/t3-,4-,5-,6+,8-/m1/s1 C03408 CPD-15665 cpd02154 MNXM3669 N-Formimino-L-aspartate N-Formimino-L-aspartate C5H7N2O4 159 ModelSEED -1 1 0 null 0 -158.8 1.47414 7:2.36;9:4.84 11:10.89 null null null [O-]C(=O)[C@@H](NC=[NH2+])CC(=O)[O-] XTPIFIMCFHNJOH-VKHMYHEASA-M 18387;12501;21702;48427;21703;7273;58748 InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/p-1/t3-/m0/s1 C03409 CPD-1126 cpd02155 MNXM5842 NeuNGc NeuNGc C11H18NO10 324 ModelSEED -1 1 0 null 0 -362.63 1.61182 11:14.75;19:2.92;22:13.71;16:14.29;9:13.09;14:11.19 22:-3.34;11:-3.02;6:-4.09;9:-3.49;21:-2.9;16:-3.36 null null null OCC(=O)N[C@@H]1[C@@H](O)CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(O)C(=O)[O-] FDJKUWYYUZCUJX-PGIATKPXSA-M HMDB00833;HMDB62502 29025;21729;7286;62084 InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/p-1/t4-,5+,7+,8+,9+,11?/m0/s1 C03410 HC01115 CPD-273 cpd02156 MNXM63784 N-Glycosyl-L-asparagine N-Glycosyl-L-asparagine C10H18N2O8 294 ModelSEED 0 1 0 null 0 -291.63 1.66064 11:15.34;19:1.63;4:14.28;15:14.8;14:13.58;7:12.81 7:-3.6;11:-3.5;14:-3.49;2:-3.75;15:-2.9;18:8.43 null null null OC[C@H]1O[C@@H](NC(=O)C[C@@H](C(=O)[O-])[NH3+])[C@@H]([C@H]([C@@H]1O)O)O RDVZONQWDDILKB-ITZFQDDFSA-N 7292 InChI=1S/C10H18N2O8/c11-3(10(18)19)1-5(14)12-9-8(17)7(16)6(15)4(2-13)20-9/h3-4,6-9,13,15-17H,1-2,11H2,(H,12,14)(H,18,19)/t3-,4+,6+,7-,8+,9+/m0/s1 C03411 cpd02157 MNXM8922 N-Palmitoylglycoprotein N-Palmitoylglycoprotein C42H74N5O18R 937 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C03412 cpd02158 MNXM4676 diasprm N1,N12-Diacetylspermine C14H32N4O2 288 ModelSEED 2 1 0 null 0 -43.6 2.39444 17:16.3;2:16.3 2:-0.71;8:10.78;13:10.17;17:-1.31 null null null CC(=O)NCCC[NH2+]CCCC[NH2+]CCCNC(=O)C NPDTUDWGJMBVEP-UHFFFAOYSA-P HMDB02172;HMDB62649 28101;21796;7353;58550 InChI=1S/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20)/p+2 C03413 C03413 CPD-11268 cpd02159 MNXM4680 N2-Malonyl-D-tryptophan N2-Malonyl-D-tryptophan C14H12N2O5 288 ModelSEED -2 1 0 null 0 -132.43 1.71275 12:15.47;7:16.26;15:3.24;20:4.19 2:-6.32;12:-4.65 null null null O=C(N[C@@H](C(=O)[O-])Cc1c[nH]c2c1cccc2)CC(=O)[O-] OVEAWSPZRGBTSS-LLVKDONJSA-L 15874;12636;21817;7371;57549 InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t11-/m1/s1 C03414 N2-MALONYL-D-TRYPTOPHAN cpd02160 MNXM1152 sucorn N2-Succinyl-L-ornithine C9H15N2O5 231 ModelSEED -1 1 0 null 0 -191.47 0.850035 2:15.56;15:3.98;7:2.93 2:-4.42;13:9.9 null null null [NH3+]CCC[C@@H](C(=O)[O-])NC(=O)CCC(=O)[O-] VWXQFHJBQHTHMK-LURJTMIESA-M HMDB01199 27574;21822;45896;7375;58514 InChI=1S/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/t6-/m0/s1 C03415 sucorn N2-SUCCINYLORNITHINE cpd02161 MNXM62978 N6,N6-Dimethyladenosine N6,N6-Dimethyladenosine C12H17N5O4 295 ModelSEED 0 1 0 null 0 -30.29 3.23926 18:14.16;21:14.95;14:12.87 15:3.62;18:-3.51;14:-3.66;9:-3.46;7:-4.78;21:-2.9 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N(C)C WVGPGNPCZPYCLK-WOUKDFQISA-N 28284;21856;7404 InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3/t6-,8-,9-,12-/m1/s1 C03416 cpd02162 MNXM63890 Ngamma-Nitro-L-arginine Ngamma-Nitro-L-arginine C6H14N5O4 220 ModelSEED 1 1 0 null 0 10000000 10000000 5:9.7;14:1.83 13:9.05;6:6.24;1:-4.88 null null null N=C(NN(=O)=O)NCCC[C@@H](C(=O)[O-])[NH3+] MRAUNPAHJZDYCK-BYPYZUCNSA-N 27960;21922;7548 InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1 C03417 cpd02163 MNXM93709 Nucleoside 2'-phosphate Nucleoside 2'-phosphate C5H9O7PR 213 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)([O-])[O-])* C03418 cpd02164 MNXM107325 Nucleoside 3'-phosphate Nucleoside 3'-phosphate C5H9O7PR 213 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)* 16492;14673;25601;25602;25612;7649;66949 C03419 cpd02165 MNXM93718 O-Palmitoylglycoprotein O-Palmitoylglycoprotein C44H77N5O19 979 ModelSEED 0 1 0 null 0 -599.22 5.50852 null null null CCCCCCCCCCCCCCCC(=O)OC[C@@H](C(=O)N*)NC(=O)* DFUOMBDJGDTROO-ACSJCITESA-N InChI=1S/C44H77N5O19/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31(56)63-22-29-34(57)37(60)38(61)44(66-29)68-40-28(21-51)65-43(33(36(40)59)48-25(4)54)67-39-27(20-50)64-42(32(35(39)58)47-24(3)53)49-30(55)19-26(41(45)62)46-23(2)52/h26-29,32-40,42-44,50-51,57-61H,5-22H2,1-4H3,(H2,45,62)(H,46,52)(H,47,53)(H,48,54)(H,49,55)/t26-,27+,28+,29+,32+,33+,34+,35+,36+,37-,38-,39+,40+,42?,43-,44-/m0/s1 C03422 cpd02166 MNXM163872 O-beta-D-Glucosylzeatin O-beta-D-Glucosylzeatin C16H23N5O6 381 ModelSEED 0 1 0 null 0 -84.58 3.20906 11:15.2;6:12.65;16:9.87;9:14.6;10:13.54 6:-3.74;15:-3.02;9:-3.51;10:-3.49;11:-2.9;18:4.03 null null null OC[C@H]1O[C@@H](OC/C(=C/CNc2ncnc3c2[nH]cn3)/C)[C@@H]([C@H]([C@@H]1O)O)O HSPOLLZEUKEIJN-HNVSNYHQSA-O InChI=1S/C16H22N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H-,17,18,19,20,21)/q-1/p+1/b8-2+/t9-,11-,12+,13-,16-/m1/s1 cpd02167 MNXM61793 Methyl oleate Methyl oleate C19H36O2 296 ModelSEED 0 1 0 null 0 -34.32 1.40385 14:-7.02 null null null CCCCCCCC/C=C\CCCCCCCC(=O)OC QYDYPVFESGNLHU-KHPPLWFESA-N 27542;25666;7742 InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10- C03425 cpd02168 MNXM1788 Prephytoene diphosphate Prephytoene diphosphate C40H66O7P2 720 ModelSEED -2 1 0 null 0 -246.69 3.97541 27:7.12;18:2.52;26:1.73 null null null C/C(=C\CC/C(=C/[C@@H]1[C@H]([C@]1(C)CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)COP(=O)(OP(=O)(O)[O-])[O-])/C)/CC/C=C(/CCC=C(C)C)\C RVCNKTPCHZNAAO-UZDKSQMHSA-K HMDB03023 14885;17090;26260;8400;58011 InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/p-3/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/m1/s1 C03427 prephytedp CPD-464 cpd02169 MNXM591 prsqdp Presqualene diphosphate C30H50O7P2 584 ModelSEED -2 1 0 null 0 -302.87 3.09299 25:7.12;16:2.52;24:1.73 null null null C/C(=C\CC/C(=C/[C@@H]1[C@H]([C@]1(C)CC/C=C(/CCC=C(C)C)\C)COP(=O)(OP(=O)(O)[O-])[O-])/C)/CCC=C(C)C ATZKAUGGNMSCCY-VYCBRMPGSA-K HMDB01278 191265 15442;14886;26261;8401;57310 InChI=1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/p-3/b25-17+,26-19+,27-21+/t28-,29-,30-/m0/s1 C03428 psqldp CPD-465 cpd02170 MNXM80406 Quercetin 7-O-glucoside Quercetin 7-O-glucoside C21H22O12 466 ModelSEED 0 1 0 null 0 -351.61 3.36166 24:8.59;28:12.08;12:9.84;27:13.01;15:12.57;32:13.63 27:-3.74;28:-6.29;15:-3.89;31:-3.51;12:-3.83;32:-3.49 null null null OC[C@H]1O[C@@H](Oc2cc3O[CH](c4ccc(c(c4)O)O)[CH](C(=O)c3c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O BJAHHJOBSKZTFE-QOFRXWOZSA-N InChI=1S/C21H22O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17-26,28-30H,6H2/t13-,15-,17+,18?,19-,20?,21-/m1/s1 cpd02171 MNXM4817 S-Inosyl-L-homocysteine S-Inosyl-L-homocysteine C14H19N5O6S 385 ModelSEED 0 1 0 null 0 -119.65 3.13514 16:9.32;14:12.88;18:14.29;25:1.82 24:8.55;14:-3.66;18:-3.49;9:-3.46;16:-8.93;15:-0.25 null null null [O-]C(=O)[C@H](CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2=O)[NH3+] VNPWVMVYUSNFAW-WFMPWKQPSA-N 17010;12747;22053;8961;45633;57985 InChI=1S/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/t6-,7+,9+,10+,13+/m0/s1 C03431 CPD-601 cpd02172 MNXM968 atnodp Solanesyl diphosphate C45H74O7P2 788 ModelSEED -2 1 0 null 0 -214.46 4.55784 8:7.12;7:1.72;4:2.5 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(OP(=O)(O)[O-])[O-])/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C IVLBHBFTRNVIAP-MEGGAXOGSA-K 18144;10193;12780;15091;22345;26719;29059;9186;53044;58391 InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/p-3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+ C04145 SOLANESYL-PYROPHOSPHATE cpd02173 MNXM82821 Streptamine 4-phosphate Streptamine 4-phosphate C6H16N2O7P 259 ModelSEED 1 1 0 null 0 -361.96 1.41472 12:13.2;14:14.03;3:1.71;4:6.54;15:14.79 14:-3.22;12:-3.49;16:9.02;10:7.23;15:-3.36 null null null O[C@@H]1[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@H]([C@@H]([C@H]1[NH3+])O)[NH3+] UGKIWJFUWGWWEX-XJQRDMAOSA-N 9278 InChI=1S/C6H15N2O7P/c7-1-3(9)2(8)6(5(11)4(1)10)15-16(12,13)14/h1-6,9-11H,7-8H2,(H2,12,13,14)/t1-,2+,3-,4+,5-,6-/m1/s1 C03433 cpd02174 MNXM1622 Tetrachlorohydroquinone Tetrachlorohydroquinone C6HCl4O2 245 ModelSEED -1 1 0 null 0 -58.28 2.78772 12:7.91;4:6.18 4:-7.49;12:-7.49 null null null [O-]c1c(Cl)c(Cl)c(c(c1Cl)Cl)O STOSPPMGXZPHKP-UHFFFAOYSA-L 17042;15217;26891;9472;57994 InChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H/p-2 C03434 TETRACHLOROHYDROQUINONE cpd02175 MNXM2813 cis-4-Hydroxy-D-proline cis-4-Hydroxy-D-proline C5H9NO3 130 ModelSEED 0 1 0 null 0 -102.38 0.861325 9:14.96;7:1.64 3:10.62;9:-2.82 null null null [O-]C(=O)[C@H]1C[C@H](C[NH2+]1)O PMMYEEVYMWASQN-QWWZWVQMSA-N HMDB60460 16231;10479;12797;23300;57690 InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1 C03440 CIS-4-HYDROXY-D-PROLINE cpd02176 MNXM90406 cis-4-Hydroxy-L-proline cis-4-Hydroxy-L-proline C5H8NO3 130 ModelSEED -1 1 0 null 0 -102.38 0.861325 9:14.96;7:1.64 3:10.62;9:-2.82 null null null null PMMYEEVYMWASQN-IMJSIDKUSA-N 28397;10480;23301;63727 InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1 C01015 CPD-15178 cpd02177 MNXM3268 dTDP-L-dihydrostreptose dTDP-L-dihydrostreptose C16H24N2O15P2 546 ModelSEED -2 1 0 null 0 -687.78 2.7339 20:2.48;9:9.36;24:1.68;13:14.27;30:13.49;33:12.27 9:-5.74;3:-3.68;13:-3.14;35:-3.08;33:-3.87;30:-3.85 null null null OC[C@@]1(O)[C@H](C)O[C@@H]([C@@H]1O)OP(=O)(OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O)[O-])[O-] LOULRGSWJAXPFN-RJJWCKLQSA-L 16081;10524;14088;23553;57631 InChI=1S/C16H26N2O15P2/c1-7-4-18(15(23)17-13(7)22)11-3-9(20)10(31-11)5-29-34(25,26)33-35(27,28)32-14-12(21)16(24,6-19)8(2)30-14/h4,8-12,14,19-21,24H,3,5-6H2,1-2H3,(H,25,26)(H,27,28)(H,17,22,23)/p-2/t8-,9-,10+,11+,12-,14?,16+/m0/s1 C03442 DTDP-L-DIHYDROSTREPTOSE cpd02178 MNXM65953 Oxaloacetamide Oxaloacetamide C4H4NO4 130 ModelSEED -1 1 0 null 0 -148.08 0.64326 6:2.75;8:17.68;2:10.74 8:-0.91;4:-9.85 null null null null 28734;10559;24188 cpd02179 MNXM66202 p-Chloromercuribenzoate p-Chloromercuribenzoate C7H4ClHgO2 356 ModelSEED 0 1 0 null 0 10000000 10000000 7:3.9 null null null Cl[Hg]c1ccc(cc1)C(=O)[O-] YFZOUMNUDGGHIW-UHFFFAOYSA-M 28420;10620;25821 InChI=1S/C7H5O2.ClH.Hg/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);1H;/q;;+1/p-1 C03444 CPD-29 cpd02180 MNXM5345 (+)-exo-5-Hydroxycamphor (+)-exo-5-Hydroxycamphor C10H16O2 168 ModelSEED 0 1 0 null 0 -76.53 6.15054 12:14.89;9:18.28 12:-2.85;10:-7.49 null null null O[CH]1CC2(C([CH]1CC2=O)(C)C)C DJQYBVLXBVJHMU-PJKMHFRUSA-N 15398;10762;18448;41399;57;20570 InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3/t6-,7+,10-/m0/s1 C03448 CPD-863 cpd02181 MNXM31029 (3-Arylcarbonyl)-alanine (3-Arylcarbonyl)-alanine C10H11NO3 193 ModelSEED 0 1 0 null 0 -81 0.879729 13:1.9;5:15.91 12:8.76;6:-7.96 null null null [NH3+][CH](C(=O)[O-])CC(=O)c1ccccc1 27572;18556;193 C03450 cpd02182 MNXM1253 lgt-S (R)-S-Lactoylglutathione C13H20N3O8S 378 ModelSEED -1 1 0 null 0 -291.21 1.7449 7:15.5;2:14.7;20:2.87;24:1.72;19:13.46 7:-4.44;19:-3.46;23:9.31;2:-4.35;15:-6.39 null null null O=C(N[C@H](C(=O)NCC(=O)[O-])CSC(=O)[C@H](O)C)CC[C@@H](C(=O)[O-])[NH3+] VDYDCVUWILIYQF-CSMHCCOUSA-M HMDB01066;HMDB62624 5694130 15694;11014;18678;355;57474 InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/p-1/t6-,7+,8+/m1/s1 C03451 lgt__S S-LACTOYL-GLUTATHIONE cpd02183 MNXM6068 oxalc 4-Oxalocrotonate C6H4O5 156 ModelSEED -2 1 0 null 0 -166.47 0.644001 10:4.08;7:2.77 5:-9.75 null null null [O-]C(=O)C/C=C/C(=O)C(=O)[O-] OOEDHTCVMHDXRH-IWQZZHSRSA-L 16967;12038;12416;18817;64010;32808;18818;455 InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1,3H,2H2,(H,8,9)(H,10,11)/p-2/b3-1- C03453 oxalc CPD-13337;CPD-246 cpd02184 MNXM2590 11-cis-Retinyl palmitate 11-cis-Retinyl palmitate C36H60O2 524 ModelSEED 0 1 0 null 0 56.13 3.02129 24:-7.04 null null null CCCCCCCCCCCCCCCC(=O)OC/C=C(/C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)\C VYGQUTWHTHXGQB-SXFSSFKVSA-N HMDB60338 16254;11313;19121;729 InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20-,27-26+,31-22+,32-28+ C03455 retpalm_11_cis CPD-523 cpd02185 MNXM114398 2,3,6-Trihydroxypyridine 2,3,6-Trihydroxypyridine C5H5NO3 127 ModelSEED 0 1 0 null 0 -70.26 1.45182 4:15.34;9:12.82;6:8.63 6:-6.08;4:-7.44;9:-7.02;3:-0.17 null null null Oc1ccc(c(=O)[nH]1)O YXJHZIOEJRCYHK-UHFFFAOYSA-N 16683;11411;19301;868 InChI=1S/C5H5NO3/c7-3-1-2-4(8)6-5(3)9/h1-2,7H,(H2,6,8,9) C03458 CPD-2301 cpd02186 MNXM523 oxglyc Oxaloglycolate C4H2O6 146 ModelSEED -2 1 0 null 0 -228.56 0.393011 9:2.24;7:4.22;4:12.7 4:-4.46 null null null [O-]C(=O)C(=O)[CH](C(=O)[O-])O RMHHUKGVZFVHED-UHFFFAOYSA-L 17778;1124;11584;14705;19606;58265 InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/p-2 C03459 oxglyc CPD-66 cpd02187 MNXM947 2mp2coa Methacrylyl-CoA C25H36N7O17P3S 832 ModelSEED -4 1 0 null 0 -764.81 3.57802 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=C(NCCSC(=O)C(=C)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O NPALUEYCDZWBOV-NDZSKPAWSA-J HMDB01011 70858 27754;1208;19706;62500 InChI=1S/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,17-,18-,19+,23-/m1/s1 C03460 2mp2coa METHACRYLYL-COA cpd02188 MNXM1959 2-trans,6-trans-Farnesal 2-trans,6-trans-Farnesal C15H24O 220 ModelSEED 0 1 0 null 0 45.43 1.52385 11:16.05 16:-4.06 null null null O=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C YHRUHBBTQZKMEX-YFVJMOTDSA-N HMDB60356 15894;11486;1285;19787;24012 InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+ C03461 2-TRANS6-TRANS-FARNESAL cpd02189 MNXM3828 3''-Adenylylstreptomycin 3''-Adenylylstreptomycin C31H53N12O18P 912 ModelSEED 2 1 0 null 0 -550.37 6.52556 40:1.79;9:11.95 38:11.28;19:7.65;9:-4.19;61:3.92;45:10.68;58:-3.48 null null null OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]3NC(=[NH2+])N)O)NC(=[NH2+])N)O[C@H]([C@]2(O)C=O)C)[C@H]([C@@H]([C@H]1O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[NH2+]C XXCKFFAFJMNLBC-YSLWDUGSSA-P 29076;11667;1316;19819;58605 InChI=1S/C31H51N12O18P/c1-8-31(52,5-45)23(28(56-8)59-21-12(42-30(35)36)17(48)11(41-29(33)34)18(49)19(21)50)60-27-13(37-2)22(16(47)9(3-44)58-27)61-62(53,54)55-4-10-15(46)20(51)26(57-10)43-7-40-14-24(32)38-6-39-25(14)43/h5-13,15-23,26-28,37,44,46-52H,3-4H2,1-2H3,(H,53,54)(H2,32,38,39)(H4,33,34,41)(H4,35,36,42)/p+2/t8-,9-,10+,11+,12-,13-,15+,16-,17+,18-,19+,20+,21+,22-,23-,26+,27-,28-,31+/m0/s1 C03462 CPD-484 cpd02191 MNXM36632 3-Methyl-vinylacetyl-CoA 3-Methyl-vinylacetyl-CoA C26H39N7O17P3S 846 ModelSEED -3 1 0 null 0 -761.64 3.58397 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null CC(=C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O JBMJJWIKMZYESJ-ZMHDXICWSA-J 28188;1589;20120 InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-13,15,19-21,25,36-37H,1,5-11H2,2-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,19-,20-,21+,25-/m1/s1 C03466 cpd02192 MNXM3851 beta-Ketoisocaproate beta-Ketoisocaproate C6H9O3 129 ModelSEED -1 1 0 null 0 -112.1 0.35123 8:4.37;2:19.65 4:-7.59 null null null CC(C(=O)CC(=O)[O-])C ZXLSKTZECNUVIS-UHFFFAOYSA-M 29024;1621;18673;62222 InChI=1S/C6H10O3/c1-4(2)5(7)3-6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1 C03467 CPD-7030 cpd02193 MNXM1360 Strictosidine Strictosidine C27H34N2O9 530 ModelSEED 0 1 0 null 0 -172.84 3.81684 29:15.18;27:14.59;24:12.65;32:16.41;28:13.54 24:-3.74;27:-3.51;28:-3.49;19:-4.03;29:-2.9;2:9.28 null null null OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]([C@H]2C=C)C[C@@H]2[NH2+]CCc3c2[nH]c2c3cccc2)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O XBAMJZTXGWPTRM-NTXHKPOFSA-O 17559;11741;15122;1674;19957;26792;26794;58193 InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/p+1/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1 C03470 STRICTOSIDINE cpd02194 MNXM32496 1-(p-Hydroxyphenyl)ethylamine 1-(p-Hydroxyphenyl)ethylamine C8H12NO 138 ModelSEED 1 1 0 null 0 -12.7 0.896706 10:9.16 6:10.06;10:-5.96 null null null C[CH](c1ccc(cc1)O)[NH3+] CDQPLIAKRDYOCB-UHFFFAOYSA-O 581 InChI=1S/C8H11NO/c1-6(9)7-2-4-8(10)5-3-7/h2-6,10H,9H2,1H3/p+1 C03473 cpd02195 MNXM2490 4-Nitroquinoline 1-oxide 4-Nitroquinoline 1-oxide C9H6N2O3 190 ModelSEED 0 1 0 null 0 10000000 10000000 11:-0.76 null null null O=N(=O)c1ccn(=O)c2c1cccc2 YHQDZJICGQWFHK-UHFFFAOYSA-N 16907;12037;1917;20460;57944 InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H C03474 4-NITROQUINOLINE-N-OXIDE cpd02196 MNXM3870 5,12-Dihydroxanthommatin 5,12-Dihydroxanthommatin C20H13N3O8 423 ModelSEED -2 1 0 null 0 -164.62 3.72522 8:12.9;25:0.69;13:5.62;23:15.87;30:1.41;4:16.29 29:8.76;13:-8.52;4:-0.18;10:4.43 null null null [NH3+][CH](C(=O)[O-])CC(=O)c1cccc2c1Nc1c(O2)cc(c2c1c(O)cc([nH+]2)C(=O)[O-])[O-] WSRZQBTZCCBWOL-UHFFFAOYSA-M 16274;12073;1991;20505;57710 InChI=1S/C20H15N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8,23,26H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-1 C03476 512-DIHYDROXANTHOMMATIN cpd02197 MNXM1392 5fthf 5-Formyltetrahydrofolate C20H21N7O7 471 ModelSEED -2 1 0 null 0 -142.75 2.95739 30:2.48;9:10.79;33:3.17;24:15.9 16:-5.86;24:-3.58;15:3.82;9:-3.41;8:4.41;7:-8.08 null null null O=CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])CNc2c1c(=O)[nH]c(n2)N VVIAGPKUTFNRDU-STQMWFEESA-L HMDB01562;HMDB06206;HMDB62757 15640;12127;18607;2057;57457;63606;65340 InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/p-2/t12-,13-/m0/s1 C03479 5fthf 5-FORMYL-THF cpd02198 MNXM1906 Adenosine tetraphosphate Adenosine tetraphosphate C10H13N5O16P4 583 ModelSEED -4 1 0 null 0 -881.85 3.05534 33:2.26;30:1;26:0.54;34:7.72;22:3.13 15:4;9:-3.48;6:-9.18 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N WWMWAMFHUSTZTA-KQYNXXCUSA-I HMDB01364 6810471 18334;13738;22248;2478;58450 InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/p-5/t4-,6-,7-,10-/m1/s1 C03483 CPD-607 cpd02199 MNXM562 Aromatic primary alcohol Aromatic primary alcohol C7H8O 108 ModelSEED 0 1 0 null 0 -8.28 0.790983 7:14.98 7:-2.81 null null null null WVDDGKGOMKODPV-UHFFFAOYSA-N HMDB03119 17987;13888;22742;3053;25399 InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 C00556;C03485 bzalc BENZYL-ALCOHOL cpd02200 MNXM3941 CDP-N-methylethanolamine CDP-N-methylethanolamine C12H21N4O11P2 459 ModelSEED -1 1 0 null 0 -527.84 2.17576 14:14.31;24:2.43;9:12.96;20:1.73 17:-7.28;3:-4.24;10:3.21;28:9.3;9:-3.6;14:-3.51 null null null C[NH2+]CCOP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)[O-])[O-] RSPRLQAZJOAGFP-QCNRFFRDSA-M 15868;13263;20864;3265;57547 InChI=1S/C12H22N4O11P2/c1-14-3-5-24-28(20,21)27-29(22,23)25-6-7-9(17)10(18)11(26-7)16-4-2-8(13)15-12(16)19/h2,4,7,9-11,14,17-18H,3,5-6H2,1H3,(H,20,21)(H,22,23)(H2,13,15,19)/p-1/t7-,9-,10-,11-/m1/s1 C03486 CDP-N-METHYLETHANOLAMIN cpd02201 MNXM415 4ppan 4-phosphopantothenate C9H15NO8P 297 ModelSEED -3 1 0 null 0 -401.04 0.837451 14:1.8;8:15.79;18:4.47;4:12.78;15:6.79 8:-0.34;4:-3.77 null null null [O-]C(=O)CCNC(=O)[C@@H](C(COP(=O)([O-])[O-])(C)C)O XHFVGHPGDLDEQO-ZETCQYMHSA-K HMDB01016;HMDB62700 196786 10986;12886;15905;18702;4082;20891 InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/p-3/t7-/m0/s1 C03492 4ppan 4-P-PANTOTHENATE cpd02202 MNXM4544 D-4-Hydroxyphenylglycine D-4-Hydroxyphenylglycine C8H9NO3 167 ModelSEED 0 1 0 null 0 -92.15 0.896952 12:9.59;5:1.74 12:-5.96;6:8.75 null null null [NH3+][C@H](c1ccc(cc1)O)C(=O)[O-] LJCWONGJFPCTTL-SSDOTTSWSA-N 15695;12887;4084;41895;42712;42713;57475 InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m1/s1 C03493 D-4-HYDROXYPHENYLGLYCINE cpd02203 MNXM4547 D-Erythritol 4-phosphate D-Erythritol 4-phosphate C4H10O7P 201 ModelSEED -1 1 0 null 0 -365.1 0.540959 4:6.77;11:14.61;3:1.78;12:15.82;9:13.4 9:-3.37;12:-2.9;11:-3.36 null null null OC[C@@H]([C@@H](COP(=O)([O-])[O-])O)O QRDCEYBRRFPBMZ-IUYQGCFVSA-L 15770;12920;20922;4112;57508 InChI=1S/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+/m0/s1 C03494 D-ERYTHRITOL-4P cpd02204 MNXM2315 Deoxy-5-methylcytidylate Deoxy-5-methylcytidylate C10H15N3O7P 320 ModelSEED -1 1 0 null 0 -305.95 1.87168 20:6.77;19:1.68;13:14.22 9:3.04;17:-7.36;13:-3.14;3:-4.15 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])n1cc(C)c(nc1=O)N RGDVNLHBCKWZDA-XLPZGREQSA-L 16764;12145;14110;20610;40181;4403;57886 InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/p-2/t6-,7+,8+/m0/s1 C03495 CPD-399 cpd02205 MNXM52741 Ethyl (R)-3-hydroxybutanoate Ethyl (R)-3-hydroxybutanoate C6H12O3 132 ModelSEED 0 1 0 null 0 -115.78 0.543809 7:15.52 5:-7.06;7:-2.57 null null null CCOC(=O)C[C@H](O)C OMSUIQOIVADKIM-RXMQYKEDSA-N 28707;23985;4889 InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3/t5-/m1/s1 C03499 cpd02206 MNXM17598 Ethyl acetoacetate Ethyl acetoacetate C6H10O3 130 ModelSEED 0 1 0 null 0 -107.76 0.537441 1:10.31 5:-6.96;7:-7.85 null null null CCOC(=O)CC(=O)C XYIBRDXRRQCHLP-UHFFFAOYSA-N HMDB31216;HMDB31218 4893 InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3 C03500 ETHYL-ACETOACETATE cpd02207 MNXM512076 Flavonol 3-O-D-galactoside Flavonol 3-O-D-galactoside C21H20O8 400 ModelSEED 0 1 0 null 0 -186.34 3.01155 29:15.2;28:13.53;24:12.65;27:14.6 24:-3.74;27:-3.51;28:-3.49;17:-4.11;6:-8.19;29:-2.9 null null null OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)cccc3)c2ccccc2)[C@@H]([C@H]([C@H]1O)O)O XUDNWQSXPROHLK-LEIZQOOTSA-N 38404 InChI=1S/C21H20O8/c22-10-14-16(24)17(25)18(26)21(28-14)29-20-15(23)12-8-4-5-9-13(12)27-19(20)11-6-2-1-3-7-11/h1-9,14,16-18,21-22,24-26H,10H2/t14-,16+,17+,18-,21?/m1/s1 C03502 cpd02208 MNXM6149 Glucosyloxyanthraquinone Glucosyloxyanthraquinone C20H18O8 386 ModelSEED 0 1 0 null 0 -197.84 3.26375 28:15.2;27:13.53;23:12.65;26:14.6 23:-3.74;26:-3.51;27:-3.49;12:-7.38;17:-4.11;28:-2.9 null null null OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2ccccc2C3=O)[C@@H]([C@H]([C@@H]1O)O)O KIAQLDGFGYNFJU-DBTZYBQZSA-N 24293;5424 InChI=1S/C20H18O8/c21-8-13-17(24)18(25)19(26)20(28-13)27-12-7-3-6-11-14(12)16(23)10-5-2-1-4-9(10)15(11)22/h1-7,13,17-21,24-26H,8H2/t13-,17-,18+,19-,20-/m1/s1 C03503 A-GLUCOSYLOXYANTHRAQUINONE cpd02209 MNXM4013 Acetol phosphate Acetol phosphate C3H6O5P 153 ModelSEED -1 1 0 null 0 -284.43 0.277976 4:6.73;6:17.54;3:1.73 9:-7.84 null null null CC(=O)COP(=O)([O-])[O-] YUDNQQJOVFPCTF-UHFFFAOYSA-L 15362;14418;24667;5797;57290 InChI=1S/C3H7O5P/c1-3(4)2-8-9(5,6)7/h2H2,1H3,(H2,5,6,7)/p-2 C03505 HYDROXYACETONE-PHOSPHATE cpd02210 MNXM866 3ig3p Indoleglycerol phosphate C11H12NO6P 286 ModelSEED -2 1 0 null 0 -267.57 1.61288 18:6.77;14:14.67;7:16.24;17:1.78;11:13.36 14:-3.4;11:-3.39 null null null O[C@@H]([C@H](c1c[nH]c2c1cccc2)O)COP(=O)([O-])[O-] NQEQTYPJSIEPHW-MNOVXSKESA-L 51793;58866 InChI=1S/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)/p-2/t10-,11+/m1/s1 C03506 3ig3p INDOLE-3-GLYCEROL-P cpd02211 MNXM114087 2aobut L-2-Amino-acetoacetate C4H7NO3 117 ModelSEED 0 1 0 null 0 -116.32 0.344132 7:1.87;5:17.68 4:7.25;6:-8.1 null null null [NH3+][C@@H](C(=O)C)C(=O)[O-] SAUCHDKDCUROAO-VKHMYHEASA-N HMDB06454 6798652 16944;13048;21195;6156;40673;35229;40668;78948 InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1 C03508 2aobut AMINO-OXOBUT cpd02212 MNXM59299 L-Arabinitol 5-phosphate L-Arabinitol 5-phosphate C5H12O8P 231 ModelSEED -1 1 0 null 0 -401.52 0.721674 13:6.77;8:15.89;4:13.11;6:14.06;10:14.98;12:1.78 4:-3.49;6:-3.37;10:-2.9;8:-3.36 null null null OC[C@@H]([C@H]([C@H](COP(=O)([O-])[O-])O)O)O VJDOAZKNBQCAGE-VAYJURFESA-L InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4-,5+/m0/s1 C03509 cpd02213 MNXM59490 L-Methionine sulfoximine L-Methionine sulfoximine C5H12N2O3S 180 ModelSEED 0 1 0 null 0 10000000 10000000 10:1.58 9:9.29;4:4.53 null null null [O-]C(=O)[C@H](CCS(=O)(=N)C)[NH3+] SXTAYKAGBXMACB-DPVSGNNYSA-N 28490;21364;6273;87826 InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1 C03510 CPD-9035 cpd02214 MNXM2019 Evodin Evodin C26H30O8 470 ModelSEED 0 1 0 null 0 10000000 10000000 15:17.54;3:19.28 18:-8.15;30:-3.32;26:-2.79;34:-6.95;5:-3.9;16:-7.57 null null null O=C1OC[C@]23[C@H](C1)OC([C@@H]2CC(=O)[C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)(C)C KBDSLGBFQAGHBE-MSGMIQHVSA-N HMDB35921 16226;14509;14511;25042;6467 InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 C03514;C16717 LIMONIN cpd02215 MNXM2393 Luteolin 7-O-glucuronide Luteolin 7-O-glucuronide C21H17O12 461 ModelSEED -1 1 0 null 0 -349.22 3.21035 17:11.7;32:9.92;33:8.31;31:12.71;27:2.74;29:13.63 31:-3.74;29:-3.54;32:-3.83;33:-6.32;17:-6.72;30:-3.52 null null null [O-]C(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O VSUOKLTVXQRUSG-ZFORQUDYSA-L 18128;14538;14540;25090;6583;58385;77671 InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/p-2/t16-,17-,18+,19-,21+/m0/s1 C03515 LUTEOLIN-7-O-BETA-D-GLUCURONIDE cpd02216 MNXM2254 mppp9 Mg-protoporphyrin IX C34H30MgN4O4 582 ModelSEED -2 1 0 null 0 10000000 10000000 35:3.65;39:4.12 9:5.05;19:4.55 null null null C=CC1=C(C)C2=NC1=Cc1c(C)c(c3n1[Mg]n1c(=C2)c(C=C)c(c1=CC1=NC(=C3)C(=C1C)CCC(=O)[O-])C)CCC(=O)[O-] REJJDEGSUOCEEW-RGGAHWMASA-J 15431;13378;14552;14553;25109;6638;60492 InChI=1S/C34H34N4O4.Mg/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C03516 mppp9 MG-PROTOPORPHYRIN cpd02217 MNXM8906 N-Acetyl-D-glucosaminide N-Acetyl-D-glucosaminide C8H14NO6R 221 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[CH]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O 28401;21523;7129 cpd02218 MNXM4052 N-Acetyl-L-phenylalanine N-Acetyl-L-phenylalanine C11H12NO3 206 ModelSEED -1 1 0 null 0 -80.65 1.03736 3:15.74;7:3.52 3:-4.45 null null null [O-]C(=O)[C@H](Cc1ccccc1)NC(=O)C CBQJSKKFNMDLON-JTQLQIEISA-M HMDB00512 16259;12464;21558;7155;57702 InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/p-1/t10-/m0/s1 C03519 CPD-439 cpd02219 MNXM55391 Glycolyl-D-mannosamine Glycolyl-D-mannosamine C8H15NO7 237 ModelSEED 0 1 0 null 0 -248.86 1.68121 15:13.77;11:13.14;8:11.93;4:15.7;6:14.45;16:14.99 15:-3.34;11:-3.49;16:-2.9;6:-3.38;8:-4.13;7:-4.06 null null null OCC(=O)N[C@@H]1[C@@H](O)O[C@@H]([C@H]([C@@H]1O)O)CO KSWRTSFNOKOHBE-BIAPBZAGSA-N InChI=1S/C8H15NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-8,10-11,13-15H,1-2H2,(H,9,12)/t3-,5+,6-,7-,8+/m1/s1 C03521 cpd02220 MNXM63840 N-Methyl-4-aminobenzoate N-Methyl-4-aminobenzoate C8H8NO2 150 ModelSEED -1 1 0 null 0 -44.18 1.0303 7:4.8 10:3.09 null null null CNc1ccc(cc1)C(=O)[O-] ZVIDMSBTYRSMAR-UHFFFAOYSA-M 7308 InChI=1S/C8H9NO2/c1-9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)/p-1 C03522 cpd02221 MNXM4677 N2'-Acetylgentamicin C1a N2'-Acetylgentamicin C1a C21H45N5O8 495 ModelSEED 4 1 0 null 0 -225.3 3.54262 28:15.37;33:14.1;26:12.92;15:13.49 29:9.96;25:9.46;33:-3.29;16:8.96;28:-3.07;17:7.85 null null null [NH3+]C[C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H]([NH3+])C[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@]([C@@H]([C@H]1O)[NH2+]C)(C)O)[NH3+])NC(=O)C RLGSXXMFPPOROB-JOYMZIHVSA-R 28147;12627;21804;7360;58552 InChI=1S/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/p+4/t10-,11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1 C03524 N2-ACETYLGENTAMICIN-C1A cpd02222 MNXM1220 O-Acetylneuraminic acid O-Acetylneuraminic acid C11H19NO9 309 ModelSEED 0 1 0 null 0 -334.25 1.4377 9:13.23;13:14.91;12:11.19;16:2.54;15:14.32 7:8.25;13:-3.02;9:-3.49;15:-3.37;2:-5.95;12:-5.02 null null null CC(=O)OC[C@H]([C@H]([C@@H]1OC(O)(C[C@@H]([C@H]1[NH3+])O)C(=O)[O-])O)O BJOZNDRNJJZHPZ-LUWBGTNYSA-N 28879;21939;7672 InChI=1S/C11H19NO9/c1-4(13)20-3-6(15)8(16)9-7(12)5(14)2-11(19,21-9)10(17)18/h5-9,14-16,19H,2-3,12H2,1H3,(H,17,18)/t5-,6+,7+,8+,9+,11?/m0/s1 C03525 cpd02223 MNXM93727 O-Sinapoylglucarolactone O-Sinapoylglucarolactone C17H20O10 384 ModelSEED 0 1 0 null 0 -288.13 2.15282 13:12.02;10:14.87;25:9.29;6:13.39 15:-6.77;25:-5.42;10:-3.54;13:-4.08;6:-3.5;23:-6.22 null null null COc1cc(/C=C/C(=O)OC(=O)[C@H]2OC(=O)[C@@H]([C@H]([C@@H]2O)O)O)cc(c1O)OC 16025;12698;21974;7703 C03526 O-SINAPOYLGLUCAROLACTONE cpd02224 MNXM4763 Oxidized Latia luciferin Oxidized Latia luciferin C13H22O 194 ModelSEED 0 1 0 null 0 0.35 1.22596 14:19.6 13:-7.28 null null null CC(=O)CCC1=C(C)CCCC1(C)C QJJDNZGPQDGNDX-UHFFFAOYSA-N HMDB32913 18015;14710;25743;7828 InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3 C03527 OXIDIZED-LATIA-LUCIFERIN cpd02225 MNXM79937 Pyrimidine 5'-nucleotide Pyrimidine 5'-nucleotide C9H15N2O7P 294 ModelSEED 0 1 0 null 0 -302.88 2.11344 18:6.69;17:1.7;9:12.96;13:14.32 9:-3.6;13:-3.5;11:8.87;2:-9.59;3:-3.99 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1[n+]1cccnc1)COP(=O)([O-])[O-] 39457;13682;37019;8677 C03536 cpd02226 MNXM4814 S-Acetylthioethanolamine S-Acetylthioethanolamine C4H10NOS 120 ModelSEED 1 1 0 null 0 -37.59 0.933709 5:-6.6;7:8.85 null null null CC(=O)SCC[NH3+] YBWLIIDAKFNRBL-UHFFFAOYSA-O 17853;12740;22031;8942;58295 InChI=1S/C4H9NOS/c1-4(6)7-3-2-5/h2-3,5H2,1H3/p+1 C03537 CPD-1096 cpd02227 MNXM1777 rhcys S-Ribosylhomocysteine C9H17NO6S 267 ModelSEED 0 1 0 null 0 -212.38 1.54729 9:13.27;16:1.8;1:11.62;7:14.58 3:-4.04;15:9.5;7:-3.73;1:-4.26;9:-3.5 null null null [NH3+][C@H](C(=O)[O-])CCSC[C@H]1O[CH]([C@@H]([C@@H]1O)O)O IQFWYNFDWRYSRA-BLELIYKESA-N 17575;12750;22071;8968;58195;90364;45383 InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9?/m0/s1 C03539 rhcys CPD-564 cpd02228 MNXM1413 Thiopurine S-methylether Thiopurine S-methylether C6H6N4S 166 ModelSEED 0 1 0 null 0 81.93 2.81013 4:8.98 7:0.84;6:-9.78;5:2.39 null null null CSc1ncnc2c1nc[nH]2 UIJIQXGRFSPYQW-UHFFFAOYSA-N HMDB60412 158611;76384 28279;26973;29131;9564 InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) C16614 Thiopurine-Methylethers cpd02229 MNXM326 udcpdp Bactoprenyl diphosphate C55H90O7P2 924 ModelSEED -2 1 0 null 0 -158.28 5.5696 63:7.12;62:1.72;59:2.5 null null null C/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(OP(=O)(O)[O-])[O-])/C)/C)/C)/C)/CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C NTXGVHCCXVHYCL-NTDVEAECSA-K 18197;10544;12809;23655;58405 InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C04574 dtpcudcpp UNDECAPRENYL-DIPHOSPHATE cpd02230 MNXM2063 mi4p-D Inositol 4-phosphate C6H11O9P 259 ModelSEED -2 1 0 null 0 -432.46 1.44976 15:13.98;10:13.32;3:1.72;14:12.72;4:6.72;16:14.74 10:-3.5;12:-3.5;16:-3.49;15:-3.49;14:-3.49 null null null O[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@H]([C@@H]([C@@H]1O)O)O INAPMGSXUVUWAF-CNWJWELYSA-L HMDB01313 1629753 18384;10602;11355;19198;58469 InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3-,4+,5-,6-/m0/s1 C03546 mi4p__D D-MYO-INOSITOL-4-PHOSPHATE cpd02231 MNXM4848 trans-2,3-Epoxysuccinate trans-2,3-Epoxysuccinate C4H2O5 130 ModelSEED -2 1 0 null 0 -178.72 1.86631 8:4.45;6:3.3 3:-3.9 null null null [O-]C(=O)[C@@H]1O[C@H]1C(=O)[O-] DCEMCPAKSGRHCN-JCYAYHJZSA-L 15900;10707;12860;27044;57558 InChI=1S/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/t1-,2-/m1/s1 C03548 CPD-562 cpd02232 MNXM1357 2-Coumarate 2-Coumarate C9H7O3 163 ModelSEED -1 1 0 null 0 -71.75 1.10005 11:4.04;6:9.35 6:-6.04 null null null null PMOWTIHVNWZYFI-AATRIKPKSA-M HMDB02641 11594;12875;18125;1047;11541;19516;27048;39811;18176;1151;19517;19633 InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-5+ C01772 2-COUMARATE cpd02233 MNXM1692 2aeppn Ciliatine C2H8NO3P 124 ModelSEED 0 1 0 null 0 -208.01 0.51269 4:1.53;5:8.07 7:10.43 null null null [O-]P(=O)(CC[NH3+])O QQVDJLLNRSOCEL-UHFFFAOYSA-N HMDB11747 15573;10849;172;19469;19470;57418 InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6) C03557 2ameph CPD-1106 cpd02234 MNXM1058 (R)-3-Hydroxybutanoyl-CoA (R)-3-Hydroxybutanoyl-CoA C25H38N7O18P3S 850 ModelSEED -4 1 0 null 0 -820.63 3.56957 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null C[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O QHHKKMYHDBRONY-WZZMXTMRSA-J HMDB01166;HMDB02383 15452;10879;10984;18667;323;57315 InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,14-,18-,19-,20+,24-/m1/s1 C03561 CPD-650 cpd02235 MNXM957 1-Pyrroline-2-carboxylate 1-Pyrroline-2-carboxylate C5H6NO2 112 ModelSEED -1 1 0 null 0 -60.71 1.16548 5:3.93 4:1.72 null null null [O-]C(=O)C1=NCCC1 RHTAIKJZSXNELN-UHFFFAOYSA-N HMDB06875 17425;11295;12279;16896;19093;23602;36761;10540;216985;683;39785 InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8) C03564 DELTA1-PYRROLINE_2-CARBOXYLATE cpd02236 MNXM6657 2''-Nucleotidylgentamicin 2''-Nucleotidylgentamicin C26H50N5O13PR 672 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 16528;11391;19210;819 C03565 cpd02237 MNXM94130 2''-Nucleotidyltobramycin 2''-Nucleotidyltobramycin C22H42N5O15PR 648 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[CH]1O[CH](O[CH]2[CH]([NH3+])C[CH]([CH]([CH]2O)O[CH]2O[CH]([NH3+])[CH](C[CH]2[NH3+])O)[NH3+])[CH]([CH]([CH]1O)[NH3+])OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-] C03566 cpd02238 MNXM2770 2'-Hydroxydihydrodaidzein 2'-Hydroxydihydrodaidzein C15H12O5 272 ModelSEED 0 1 0 null 0 -113.81 2.2303 20:8.76;17:10.83;19:7.46;1:16.24 19:-6.98;20:-6.08;17:-6.02;8:-8.16;9:-6.63 null null null Oc1ccc(c(c1)O)[CH]1COc2c(C1=O)ccc(c2)O WBOWBLGZAXVREM-UHFFFAOYSA-N HMDB33928 16035;11400;19267;842 InChI=1S/C15H12O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-6,12,16-18H,7H2 C03567 2-HYDROXY-23-DIHYDRODAIDZEIN cpd02239 MNXM34261 2'-Phosphoadenylylsulfate 2'-Phosphoadenylylsulfate C10H12N5O13P2S 504 ModelSEED -3 1 0 null 0 -580.35 3.10735 19:6.71;29:-1.94;13:13.39;26:0.74;18:1.75 12:-3.49;22:3.92;11:-9.18;13:-3.52 null null null O[C@@H]1[C@@H](COP(=O)(OS(=O)(=O)[O-])[O-])O[C@H]([C@@H]1OP(=O)([O-])[O-])n1cnc2c1ncnc2N SGNZKKOMSOPYFR-KQYNXXCUSA-J 848 InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(27-29(17,18)19)6(16)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/p-4/t4-,6-,7-,10-/m1/s1 C03568 cpd02240 MNXM3552 2,2',3-Trihydroxybiphenyl 2,2',3-Trihydroxybiphenyl C12H10O3 202 ModelSEED 0 1 0 null 0 -55.24 1.89213 11:9.74;8:8.35;14:12.34 8:-6.41;14:-6.31;11:-5.6 null null null Oc1ccccc1c1cccc(c1O)O USBNIYMZDQVDSO-UHFFFAOYSA-N 28517;19276;852 InChI=1S/C12H10O3/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,13-15H C03569 CPD-927 cpd02241 MNXM48556 D-Mannosamine D-Mannosamine C6H14NO5 180 ModelSEED 1 1 0 null 0 -183.03 1.51001 8:15.06;6:13.27;10:14.43;11:11.95 3:-5.81;11:-4.12;6:-3.49;8:-2.9;10:-3.38;12:8.23 null null null OC[C@H]1O[CH](O)[C@H]([C@H]([C@@H]1O)O)[NH3+] MSWZFWKMSRAUBD-CBPJZXOFSA-O 62325 InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3+,4-,5-,6?/m1/s1 C03570 cpd02242 MNXM34821 2-Amino-2-methylbutanoate 2-Amino-2-methylbutanoate C5H11NO2 117 ModelSEED 0 1 0 null 0 -87.91 0.441332 6:2.68 5:9.78 null null null [O-]C(=O)C([NH3+])(CC)C GCHPUFAZSONQIV-UHFFFAOYSA-N 28075;19445;992 InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8) C03571 cpd02243 MNXM4284 2-Chloro-cis,cis-muconate 2-Chloro-cis,cis-muconate C6H3ClO4 174 ModelSEED -2 1 0 null 0 -127.4 1.14701 7:3.18;10:4.1 null null null [O-]C(=O)/C=C\C=C(/C(=O)[O-])\Cl OZNNVVBQWHRHHH-HSFFGMMNSA-L 19504;27895;1042 InChI=1S/C6H5ClO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/p-2/b3-1-,4-2+ C03572 2-CL-MUCONATE cpd02244 MNXM4289 2-Formylaminobenzaldehyde 2-Formylaminobenzaldehyde C8H7NO2 149 ModelSEED 0 1 0 null 0 -32.53 1.12517 4:12.79 10:-7.22;4:-0.99 null null null O=CNc1ccccc1C=O PVIMSPYDDGDCTG-UHFFFAOYSA-N 18033;1100;11576;19581 InChI=1S/C8H7NO2/c10-5-7-3-1-2-4-8(7)9-6-11/h1-6H,(H,9,11) C03574 CPD-248 cpd02245 MNXM4235 2-Iodophenol methyl ether 2-Iodophenol methyl ether C7H7IO 234 ModelSEED 0 1 0 null 0 23.37 1.57494 4:-6.46 null null null COc1ccccc1I DVQWNQBEUKXONL-UHFFFAOYSA-N 16355;11603;1175;19666 InChI=1S/C7H7IO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3 C03575 2-IODOPHENOL-METHYL-ETHER cpd02246 MNXM399 com CoM C2H5O3S2 141 ModelSEED -1 1 0 null 0 -121.257 0.989453 7:10.12;4:-1.16 7:-9.61 null null null SCCS(=O)(=O)[O-] ZNEWHQLOPFWXOF-UHFFFAOYSA-M HMDB03745 17905;11608;1185;13366;14011;19673;41549;58319 InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)/p-1 C03576 com CoM cpd02247 MNXM3823 20-OH-LTE4 20-OH-LTE4 C23H36NO6S 454 ModelSEED -1 1 0 null 0 -122.48 2.47603 20:4.46;31:16.84;17:2.39;6:14.63 6:-2.96;31:-1.99;14:9.13 null null null OCCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)[O-])O)SC[C@@H](C(=O)[O-])[NH3+] BJRMBXPQAMDCMG-CMJQBAFXSA-M HMDB12639 28700;11660;1291;19798;58584 InChI=1S/C23H37NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,19-21,25-26H,1,6,8,10,12-14,16-18,24H2,(H,27,28)(H,29,30)/p-1/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1 C03577 C03577 20-HYDROXY-LEUKOTRIENE-E4 cpd02248 MNXM4306 23,24-Dihydrocucurbitacin 23,24-Dihydrocucurbitacin C31H45O8R 546 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)OC(CCC(=O)[C@@]([CH]1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([CH]2CC=C2[C@H]1C[C@H](O)C(=O)C2(C)C)*)C)(O)C)(C)C 17320;11662;1302;19805 cpd02249 MNXM3281 Gibberellin A8 Gibberellin A8 C19H23O7 363 ModelSEED -1 1 0 null 0 10000000 10000000 21:4.11;24:19.33;26:15.11;23:13.61 26:-3.12;24:-0.9;18:-7.16;23:-3.36 null null null [O-]C(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)C[C@@H]([C@@H]([C@]2(C)C(=O)O3)O)O WZRRJZYYGOOHRC-UQJCXHNCSA-M 28861;11666;1315;19479;58594;59507 InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/p-1/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1 C03579 CPD-204 cpd02250 MNXM9930 3AStrmyn 3''-Adenylylspectinomycin C24H37N7O13P 662 ModelSEED 1 1 0 null 0 -428.51 6.55214 22:1.79;36:13.03;19:9.52 13:8.91;11:7.01;36:-3.66;44:3.92;41:-3.48;19:-5.31 null null null C[NH2+][C@H]1[C@H](OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)[O-])[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@@]3(O[C@@H]2[C@H]([C@H]1O)[NH2+]C)O YWELMMKQVLJFMW-QEYXCPIGSA-O InChI=1S/C24H36N7O13P/c1-8-4-10(32)24(36)23(40-8)42-19-17(43-24)11(26-2)15(34)12(27-3)18(19)44-45(37,38)39-5-9-14(33)16(35)22(41-9)31-7-30-13-20(25)28-6-29-21(13)31/h6-9,11-12,14-19,22-23,26-27,33-36H,4-5H2,1-3H3,(H,37,38)(H2,25,28,29)/p+1/t8-,9-,11+,12-,14-,15-,16-,17-,18+,19+,22-,23+,24+/m1/s1 C03580 3AStrmyn cpd02251 MNXM8086 3'-Phosphomononucleotides 3'-Phosphomononucleotides C5H9O7PR 213 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd02252 MNXM1293 Resveratrol Resveratrol C14H12O3 228 ModelSEED 0 1 0 null 0 -39.28 2.12524 16:8.73;7:9.56;17:10.88 16:-6.03;17:-6.03;7:-5.95 null null null Oc1ccc(cc1)/C=C/c1cc(O)cc(c1)O LUKBXSAWLPMMSZ-OWOJBTEDSA-N HMDB03747 27881;11685;1366;19867;45713;36000;45712 InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ C03582 CPD-83 cpd02253 MNXM3478 Willardiine Willardiine C7H9N3O4 199 ModelSEED 0 1 0 null 0 -127.8 1.40429 5:9.5;13:1.78 5:-5.63;11:8.44;1:-5.12 null null null [O-]C(=O)[C@H](Cn1ccc(=O)[nH]c1=O)[NH3+] FACUYWPMDKTVFU-BYPYZUCNSA-N 15851;11740;1441;19943;43215;57543 InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1 C03584 3-URACIL-1-YL-L-SERINE cpd02254 MNXM2186 3-Chloro-cis,cis-muconate 3-Chloro-cis,cis-muconate C6H3ClO4 174 ModelSEED -2 1 0 null 0 -127.4 1.14701 10:4.23;8:3.47 null null null [O-]C(=O)/C=C\C(=C/C(=O)[O-])\Cl ICMVYBXQDUXEEE-BXTBVDPRSA-L 1472;17589;11768;19980 InChI=1S/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/p-2/b2-1-,4-3+ C03585 CPD-279 cpd02255 MNXM829 5odhf2a 3-oxoadipate-enol-lactone C6H5O4 141 ModelSEED -1 1 0 null 0 -129.14 0.957758 6:16.05;9:3.8 8:-7.22 null null null [O-]C(=O)CC1=CCC(=O)O1 ZPEHSARSWGDCEX-UHFFFAOYSA-M 18267;11871;11923;1239;20269;58425 InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)/p-1 C03586 5odhf2a 3-OXOADIPATE-ENOL-LACTONE cpd02256 MNXM92959 3beta-Hydroxysterol ester 3beta-Hydroxysterol ester C28H41OR 394 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)O[C@H]1CC[CH]2[CH](C1)CC[CH]1[CH]2CC[CH]2[CH]1CCC2 cpd02257 MNXM4354 4,5alpha-Dihydrocortisone 4,5alpha-Dihydrocortisone C21H30O5 362 ModelSEED 0 1 0 null 0 -142.05 7.14186 24:14.09;8:17.92;15:12.75 19:-7.66;24:-3.23;26:-7.08;21:-8.62;15:-3.77 null null null OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCC(=O)C2 YCLWEYIBFOLMEM-FZPGBCFJSA-N 16372;11926;1752;20276 InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3/t12-,14-,15-,18+,19-,20-,21-/m0/s1 C03588 CPD-286 cpd02258 MNXM1176 4h2opntn 4-Hydroxy-2-oxovalerate C5H7O4 131 ModelSEED -1 1 0 null 0 -147.49 0.37025 2:17.7;6:3.11;9:15.57 9:-2.56;4:-9.71 null null null [O-]C(=O)C(=O)C[CH](O)C HFKQINMYQUXOCH-UHFFFAOYSA-M 17655;11994;1840;20377;58222 InChI=1S/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)/p-1 C03589 4h2opntn cpd02259 MNXM2085 4-Hydroxybenzoylformate 4-Hydroxybenzoylformate C8H5O4 165 ModelSEED -1 1 0 null 0 -118.47 0.930691 7:2.31;12:7.88 4:-9.53;12:-6.97 null null null O=C(c1ccc(cc1)O)C(=O)[O-] KXFJZKUFXHWWAJ-UHFFFAOYSA-M 28719;12000;1880;20424;58586 InChI=1S/C8H6O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,9H,(H,11,12)/p-1 C03590 CPD-142 cpd02260 MNXM8164 5-Chloro-3-methylcatechol 5-Chloro-3-methylcatechol C7H7ClO2 158 ModelSEED 0 1 0 null 0 -56.37 1.379 4:12.55;8:8.51 8:-6.33;4:-6.27 null null null Clc1cc(C)c(c(c1)O)O DEMKYMVOIBWYAM-UHFFFAOYSA-N 28288;2044;20559 InChI=1S/C7H7ClO2/c1-4-2-5(8)3-6(9)7(4)10/h2-3,9-10H,1H3 C03591 CPD-10616 cpd02261 MNXM38206 5-Methyl-2'-deoxycytidine 5-Methyl-2'-deoxycytidine C10H15N3O4 241 ModelSEED 0 1 0 null 0 -93.45 1.87764 13:14.11;16:14.94 9:3.06;3:-4.16;13:-3.14;17:-7.44;16:-2.9 null null null OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(nc1=O)N LUCHPKXVUGJYGU-XLPZGREQSA-N 47876;20609;2090;43886 InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6-,7+,8+/m0/s1 C03592 cpd02262 MNXM740 7alpha-Hydroxycholesterol 7alpha-Hydroxycholesterol C27H46O2 402 ModelSEED 0 1 0 null 0 -24.27 6.85549 26:18.2;14:19.2 26:-1.53;14:-0.83 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)C=C2[C@]1(C)CC[C@@H](C2)O)C)C OYXZMSRRJOYLLO-RVOWOUOISA-N 192114 17500;12263;13980;20801;2293;58167 InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1 C03594 CPD-266 cpd02263 MNXM1536 8,11,14-Icosatrienoyl-CoA 8,11,14-Icosatrienoyl-CoA C41H65N7O17P3S 1052 ModelSEED -3 1 0 null 0 -689.59 4.10128 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O FJWJALRUNNZIBB-DDQUOPDJSA-J HMDB60185 2046045 27979;20806;2300;74264 InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,28-30,34-36,40,51-52H,4-7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 C03595 CPD-14407 cpd02264 MNXM114247 CDPparatose CDPparatose C15H23N3O14P2 531 ModelSEED -2 1 0 null 0 -634.09 2.96548 30:13.59;20:2.36;14:14.16;34:14.69;9:12.86;24:1.64 17:-7.25;9:-3.6;14:-3.51;30:-3.39;10:3.19;34:-3.11 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2O[C@H](C)[C@H](C[C@H]2O)O)[O-])[O-])O[C@H]([C@@H]1O)n1ccc(nc1=O)N JHEDABDMLBOYRG-VZRUIPTFSA-L 17338;13259;20860;3261;58110;70785;70802 InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-2/t6-,7+,8-,9-,11-,12-,13-,14-/m1/s1 C03598 CDP-36-DIDEOXY-D-MANNOSE cpd02265 MNXM7154 CDPtyvelose CDPtyvelose C15H23N3O14P2 531 ModelSEED -2 1 0 null 0 -634.09 2.96548 30:13.59;20:2.36;14:14.16;34:14.69;9:12.86;24:1.64 17:-7.25;9:-3.6;14:-3.51;30:-3.39;10:3.19;34:-3.11 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2O[C@H](C)[C@H](C[C@@H]2O)O)[O-])[O-])O[C@H]([C@@H]1O)n1ccc(nc1=O)N JHEDABDMLBOYRG-LLWSESFUSA-L 17259;13260;20861;3262;58078;88041;88237 InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-2/t6-,7+,8+,9-,11-,12-,13-,14-/m1/s1 C03599 CPD-9698 cpd02266 MNXM4275 Carboxymethyloxysuccinate Carboxymethyloxysuccinate C6H5O7 189 ModelSEED -3 1 0 null 0 -264.18 0.575845 6:2.84;12:3.55;1:5.11 8:-3.58 null null null [O-]C(=O)CO[CH](C(=O)[O-])CC(=O)[O-] CIOXZGOUEYHNBF-UHFFFAOYSA-K 17040;13946;23032;3409;57992 InChI=1S/C6H8O7/c7-4(8)1-3(6(11)12)13-2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3 C03600 CPD-668 cpd02267 MNXM4520 cmac Chloramphenicol 3-acetate C13H14Cl2N2O6 364 ModelSEED 0 1 0 null 0 10000000 10000000 6:13.71;3:9.72 6:-3.36;3:-7.82;19:-7 null null null CC(=O)OC[C@H]([C@@H](c1ccc(cc1)N(=O)=O)O)NC(=O)C(Cl)Cl VVOIFRARHIZCJD-GHMZBOCLSA-N 16730;13966;23107;3604 InChI=1S/C13H14Cl2N2O6/c1-7(18)23-6-10(16-13(20)12(14)15)11(19)8-2-4-9(5-3-8)17(21)22/h2-5,10-12,19H,6H2,1H3,(H,16,20)/t10-,11-/m1/s1 C03601 CHLORAMPHENICOL-3-ACETATE cpd02268 MNXM48433 D-Erythrulose 4-phosphate D-Erythrulose 4-phosphate C4H8O7P 199 ModelSEED -1 1 0 null 0 -357.08 0.418843 4:6.77;9:12.91;12:14.13;3:1.78;7:19.58 11:-8.53;12:-3.23;9:-3.7 null null null OCC(=O)[C@@H](COP(=O)([O-])[O-])O WUVPHPUDYOVMOE-SCSAIBSYSA-L 4116;90796 InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h4-5,7H,1-2H2,(H2,8,9,10)/p-2/t4-/m1/s1 C03604 CPD-19133 cpd02269 MNXM92238 D-Hamamelose 2(1)-phosphate D-Hamamelose 2(1)-phosphate C6H12O9P 259 ModelSEED -1 1 0 null 0 -430.11 1.32587 16:6.77;9:11.28;12:13.69;4:12.67;7:14.9;14:1.78 7:-3.62;8:-3.91;12:-3.37;4:-4.11;9:-4.39 null null null O[C@@H]1CO[CH]([C@@]([C@@H]1O)(O)COP(=O)([O-])[O-])O CCVWXXPZLVDVMU-DUVQVXGLSA-L InChI=1S/C6H13O9P/c7-3-1-14-5(9)6(10,4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5?,6-/m1/s1 C03606 cpd02270 MNXM93335 Deoxynucleoside phosphate Deoxynucleoside phosphate C5H9O6PR 197 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])* cpd02271 MNXM17991 galogs Galactose oligosaccharide C6H11O5R 164 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](*)[C@@H]([C@H]([C@H]1O)O)O 5257 C03611 galogs cpd02272 MNXM57437 Inosine 5'-tetraphosphate Inosine 5'-tetraphosphate C10H12N4O17P4 584 ModelSEED -4 1 0 null 0 -937.58 2.76782 30:1;34:7.69;33:2.2;15:8.96;26:0.53;22:2.86 6:-3.02;9:3.41;15:-5.14 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O 28505;24842;5928 C03614 cpd02273 MNXM1444 L-threo-3-Methylaspartate L-threo-3-Methylaspartate C5H8NO4 146 ModelSEED -1 1 0 null 0 -165.94 0.439565 7:5.22;9:1.87 6:9.68 null null null [O-]C(=O)[C@H]([C@@H](C(=O)[O-])C)[NH3+] LXRUAYBIUSUULX-HRFVKAFMSA-M 16378;13066;21399;47980;39908;6334;58724 InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/p-1/t2-,3-/m0/s1 C03618 L-THREO-3-METHYL-ASPARTATE cpd02274 MNXM3304 Methyl beta-D-galactoside Methyl beta-D-galactoside C7H14O6 194 ModelSEED 0 1 0 null 0 -203.63 1.55566 8:15.2;12:12.65;11:14.6;7:13.54 12:-3.74;2:-5.56;11:-3.51;7:-3.49;10:-3.56;8:-2.9 null null null CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O HOVAGTYPODGVJG-VOQCIKJUSA-N 17540;14593;25246;43859;6855 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1 C03619 METHYL-BETA-D-GALACTOSIDE cpd02275 MNXM4698 N-Acetoxy-4-aminobiphenyl N-Acetoxy-4-aminobiphenyl C14H13NO2 227 ModelSEED 0 1 0 null 0 -3.23 1.72343 13:12.54 13:3.83;17:-3.97 null null null CC(=O)ONc1ccc(cc1)c1ccccc1 NRUZSSFWZUVQMS-UHFFFAOYSA-N 16395;12541;21493;32703;7103 InChI=1S/C14H13NO2/c1-11(16)17-15-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,15H,1H3 C03621 N-ACETOXY-4-AMINOBIPHENYL cpd02276 MNXM1578 N-Hydroxy-4-aminobiphenyl N-Hydroxy-4-aminobiphenyl C12H11NO 185 ModelSEED 0 1 0 null 0 34.22 1.67216 14:15.09;13:14.83 13:5.05;14:-2.76 null null null ONc1ccc(cc1)c1ccccc1 MYVLYOJYVMLSFA-UHFFFAOYSA-N HMDB62723 158847;34889 16580;12601;21736;7296 InChI=1S/C12H11NO/c14-13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-14H C03622;C20319 N-HYDROXY-4-AMINOBIPHENYL cpd02277 MNXM4061 N-Methyl-2-oxoglutaramate N-Methyl-2-oxoglutaramate C6H8NO4 158 ModelSEED -1 1 0 null 0 -141.65 0.777467 7:15.47;1:18.26;9:3.12 6:-9.67;7:-0.57 null null null CNC(=O)CCC(=O)C(=O)[O-] MOIJYNHJLPUMNX-UHFFFAOYSA-M 17738;12515;21749;37041;21750;7306 InChI=1S/C6H9NO4/c1-7-5(9)3-2-4(8)6(10)11/h2-3H2,1H3,(H,7,9)(H,10,11)/p-1 C03623 CPD-579 cpd02279 MNXM4046 NG,NG-Dimethyl-L-arginine NG,NG-Dimethyl-L-arginine C8H19N4O2 203 ModelSEED 1 1 0 null 0 -58.71 1.91834 6:2.54 11:-9.99;9:-0.43;4:9.12;12:12.81 null null null [O-]C(=O)[C@H](CCCNC(=[NH2+])N(C)C)[NH3+] YDGMGEXADBMOMJ-LURJTMIESA-O HMDB01539 5693375 17929;12680;21908;25683;41833;7432;58326 InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/p+1/t6-/m0/s1 C03626 CPD-596 cpd02280 MNXM65195 O-Phosphorylhydroxylamine O-Phosphorylhydroxylamine H3NO4P 112 ModelSEED -1 1 0 null 0 -251.96 0.367208 4:6.29;3:0.06 6:4.13 null null null NOP(=O)([O-])[O-] JZTPOMIFAFKKSK-UHFFFAOYSA-L 28048;21970;7698 InChI=1S/H4NO4P/c1-5-6(2,3)4/h1H2,(H2,2,3,4)/p-2 C03629 cpd02281 MNXM32961 Oleoylglycerone phosphate Oleoylglycerone phosphate C21H38O7P 433 ModelSEED -1 1 0 null 0 -309.83 1.56696 16:6.73;8:15.72;15:1.73 9:-8.52;5:-7.03 null null null CCCCCCCC/C=C\CCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-] YZKFNNQAEBNCEN-KTKRTIGZSA-L 36475;19076;7745;77492 InChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10H,2-8,11-19H2,1H3,(H2,24,25,26)/p-2/b10-9- C03630 CPD-15924 cpd02282 MNXM34805 Oleoylphosphatidylcholine Oleoylphosphatidylcholine C27H51NO8PR 549 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)OC[CH](OC(=O)*)COP(=O)(OCC[N+](C)(C)C)[O-] 28633;25669;7746 C03631 cpd02283 MNXM5263 Phorbol-12,13-dibutyrate Phorbol-12,13-dibutyrate C28H40O8 504 ModelSEED 0 1 0 null 0 -249.67 9.6661 33:15.13;19:13.99;31:12.79 19:-3.27;17:-7.38;31:-3.75;33:-2.76;35:-5.97;22:-6.81 null null null CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)CCC)C3(C)C)C=C(C[C@]1([C@H]2C=C(C1=O)C)O)CO BQJRUJTZSGYBEZ-YVQNUNKESA-N 17598;14789;26015;8117;8120 InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1 C03634 PHORBOL-1213-DIBUTANOATE cpd02284 MNXM2033 Sphingosyl-phosphocholine Sphingosyl-phosphocholine C23H50N2O5P 465 ModelSEED 1 1 0 null 0 -174.89 2.4947 8:14.24;10:1.83 8:-3.13;5:8.93 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(OCC[N+](C)(C)C)[O-])[NH3+])O JLVSPVFPBBFMBE-HXSWCURESA-O HMDB06482;HMDB12083 17689;15103;26744;9226;52897;58906 InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/p+1/b18-17+/t22-,23+/m0/s1 C03640 spc_cho CPD-481 cpd02285 MNXM82762 Sterol 3-beta-D-glucoside Sterol 3-beta-D-glucoside C23H38O6 410 ModelSEED 0 1 0 null 0 -147.74 5.55595 29:15.2;24:12.65;27:14.6;28:13.54 24:-3.74;20:-5.64;27:-3.51;28:-3.49;29:-2.9;18:-3.7 null null null OC[C@H]1O[C@@H](O[C@H]2CC[CH]3[CH](C2)CC[CH]2[CH]3CC[CH]3[CH]2CCC3)[C@@H]([C@H]([C@@H]1O)O)O 37424;26769;9267 C03641 Sterol-3-beta-D-glucosides cpd02286 MNXM1950 Taurolithocholate sulfate Taurolithocholate sulfate C26H43NO8S2 561 ModelSEED -2 1 0 null 0 -270.423 7.29827 31:-0.93;36:-1.53;26:15.51 26:-0.29 null null null O=C(CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)OS(=O)(=O)[O-])C)NCCS(=O)(=O)[O-] HSNPMXROZIQAQD-GBURMNQMSA-L HMDB02580 176483;433120 17864;15200;1716;26858;9412;58301 InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/p-2/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 C03642 TAUROLITHOCHOLATE-SULFATE cpd02287 MNXM3933 Bis-gamma-glutamylcystine Bis-gamma-glutamylcystine C16H24N4O10S2 496 ModelSEED -2 1 0 null 0 -373.57 2.02923 23:3.33;18:15.39;31:1.94;7:2.72;20:1.38;2:14.86 18:-4.62;2:-4.62;17:9.61;30:9.01 null null null [NH3+][C@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)[O-])CSSC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] GOZJYXJJQVGDOJ-UHFFFAOYSA-L HMDB38458 17257;13914;22898;3124;58077 InChI=1S/C16H26N4O10S2/c17-7(13(23)24)1-3-11(21)19-9(15(27)28)5-31-32-6-10(16(29)30)20-12(22)4-2-8(18)14(25)26/h7-10H,1-6,17-18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/p-2 C03646 BIS-GAMMA-GLUTAMYLCYSTINE cpd02288 MNXM46896 cis,trans-Hexadienedioate cis,trans-Hexadienedioate C6H4O4 140 ModelSEED -2 1 0 null 0 -122.92 1.17994 9:4.65;3:3.87 null null null [O-]C(=O)/C=C/C=C\C(=O)[O-] TXXHDPDFNKHHGW-HSFFGMMNSA-L HMDB62661 27031;27671;10453;23262;27033 InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/b3-1-,4-2+ C03647 cpd02289 MNXM2221 cis-3,4-Leucopelargonidin cis-3,4-Leucopelargonidin C15H14O6 290 ModelSEED 0 1 0 null 0 -158.66 2.32328 21:9.45;13:13.16;8:14.5;15:10.44;10:8.23 10:-6.18;15:-6.08;8:-3.62;13:-3.54;5:-6.8;21:-5.96 null null null Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2[C@@H]([C@@H]1O)O)O FSVMLWOLZHGCQX-SOUVJXGZSA-N HMDB32322 17343;10470;12795;23287 InChI=1S/C15H14O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13-20H/t13-,14-,15+/m0/s1 C03648 LEUCOPELARGONIDIN-CMPD cpd02290 MNXM93413 gamma-L-Glutamyl-acceptor gamma-L-Glutamyl-acceptor C5H8N2O3R 145 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *NC(=O)CC[C@@H](C(=O)[O-])[NH3+] C03649 cpd02291 MNXM87584 trans-4-Hydroxy-D-proline trans-4-Hydroxy-D-proline C5H8NO3 130 ModelSEED -1 1 0 null 0 -102.38 0.861325 9:14.96;7:1.64 3:10.62;9:-2.82 null null null [O-]C(=O)[C@H]1C[C@@H](C[NH2+]1)O PMMYEEVYMWASQN-DMTCNVIQSA-N HMDB00725;HMDB36576 18095;10714;12864;27060;43172;43210;43227;43318;49360;20392;27992;10713;27059;58375;62978;63137 InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 C01157;C03651 4hpro_LT 4-HYDROXY-L-PROLINE;CPD-17742 cpd02292 MNXM9755 (2R,3S)-2,3-Dimethylmalate (2R,3S)-2,3-Dimethylmalate C6H8O5 160 ModelSEED -2 1 0 null 0 -202.8 0.474233 5:13.87;8:3.5;10:5.4 5:-3.92 null null null null WTIIULQJLZEHGZ-AWFVSMACSA-L 15582;10857;183;18543;15590;11430;19323;889;57422 InChI=1S/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)/p-2/t3-,6-/m1/s1 C03652 CPD-61 cpd02293 MNXM172303 (3S,4R)-Ketose 1-phosphate (3S,4R)-Ketose 1-phosphate C6H12O9P 259 ModelSEED -1 1 0 null 0 -429.92 0.743783 15:6.73;6:14.03;4:15.88;10:15.11;1:10.26;14:1.73 4:-3.82;6:-3.51;10:-3.37 null null null OC[CH]([C@H]([C@@H](C(=O)COP(=O)([O-])[O-])O)O)O ZKLLSNQJRLJIGT-VRLPGEHNSA-L 218 InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/p-2/t3?,5-,6-/m1/s1 C03654 cpd02294 MNXM2894 (S)-5-Amino-3-oxohexanoate (S)-5-Amino-3-oxohexanoate C6H11NO3 145 ModelSEED 0 1 0 null 0 -113.08 0.386345 1:18.25;9:4.08 5:-8.05;7:9.69 null null null O=C(C[C@@H]([NH3+])C)CC(=O)[O-] FAASBXNEOGMQHS-BYPYZUCNSA-N HMDB12131 27713;11054;18761;408;58523 InChI=1S/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1 C03656 CPD-159 cpd02295 MNXM552 dhna 1-4-Dihydroxy-2-naphthoate C11H7O4 203 ModelSEED -1 1 0 null 0 -122.199 2.22633 14:2.44;8:14.64;11:9.64 8:-6.33;11:-6.05 null null null [O-]C(=O)c1cc(O)c2c(c1O)cccc2 VOJUXHHACRXLTD-UHFFFAOYSA-M 11173;18094;18933;539 InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)/p-1 C03657 dhna DIHYDROXYNAPHTHOATE cpd02296 MNXM4260 1-O-Methyl-myo-inositol 1-O-Methyl-myo-inositol C7H14O6 194 ModelSEED 0 1 0 null 0 -205.31 1.50162 6:13.32;8:12.71;12:15.48;13:14.73;11:13.97 8:-3.5;6:-3.5;11:-3.49;13:-3.49;12:-3.49;4:-2.94 null null null CO[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O DSCFFEYYQKSRSV-AGZHHQKVSA-N HMDB31437 18427;11345;18985;656 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5-,6-,7-/m1/s1 C03659 1-METHYL-MYO-INOSITOL cpd02297 MNXM4953 3-O-Methyl-myo-inositol 3-O-Methyl-myo-inositol C7H14O6 194 ModelSEED 0 1 0 null 0 -205.31 1.50162 6:13.32;8:12.71;12:15.48;13:14.73;11:13.97 8:-3.5;6:-3.5;11:-3.49;13:-3.49;12:-3.49;4:-2.94 null null null CO[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@@H]1O)O)O DSCFFEYYQKSRSV-ABXOWTNVSA-N 28310;11348;1614;19949 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5-,6-,7-/m0/s1 C03660 CPD-1701 cpd02298 MNXM6568 1F-beta-D-Fructosylsucrose 1F-beta-D-Fructosylsucrose C18H32O16 504 ModelSEED 0 1 0 null 0 -537.02 4.05623 8:13.75;21:12.08;25:14.11;7:12.54;34:13.37;28:12.93 8:-3.34;28:-3.74;32:-3.51;34:-3.49;25:-3.52;10:-3.52 null null null OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO[C@]1(CO)O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O VAWYEUIPHLMNNF-OESPXIITSA-N HMDB11729 16885;11371;19202;42141;816 InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1 C03661 1-KESTOTRIOSE cpd02299 MNXM34241 2'-Hydroxypseudobaptigenin 2'-Hydroxypseudobaptigenin C15H10O7 302 ModelSEED 0 1 0 null 0 -187 2.69108 14:14.96;18:12.74;22:7.83;8:7.23;6:16.83;13:10.43 22:-6.98;8:-6.85;13:-6.7;18:-7.09;17:-7.61;14:-6.3 null null null [O-]c1ccc2c(c1)oc(cc2=O)c1cc(O)c(c(c1O)O)O LDAGXWNIKJJGNC-UHFFFAOYSA-M InChI=1S/C15H10O7/c16-6-1-2-7-9(17)5-12(22-11(7)3-6)8-4-10(18)14(20)15(21)13(8)19/h1-5,16,18-21H/p-1 C03662 cpd02300 MNXM34164 Resacetophenone Resacetophenone C8H8O3 152 ModelSEED 0 1 0 null 0 -80.96 1.10841 11:7.35;10:17.06;9:9.28 11:-6.98;9:-6.26;7:-7.54 null null null Oc1ccc(c(c1)O)C(=O)C KLAKIAVEMQMVBT-UHFFFAOYSA-N HMDB29657;HMDB29659 18414;19221;830;35164;11433;31127 InChI=1S/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,9-10H,5H2 C03663;C13635 CPD-242 cpd02301 MNXM5364 2,4-D 2,4-D C8H5Cl2O3 219 ModelSEED -1 1 0 null 0 -83.8 1.40072 12:2.81 4:-6.84 null null null [O-]C(=O)COc1ccc(cc1Cl)Cl OVSKIKFHRZPJSS-UHFFFAOYSA-M HMDB41797 19351;28854;48791;73176;910 InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/p-1 C03664 CPD-9009 cpd02302 MNXM34885 2-Aminoisobutyric acid 2-Aminoisobutyric acid C4H9NO2 103 ModelSEED 0 1 0 null 0 -89.53 0.43251 6:2.58 5:9.72 null null null [O-]C(=O)C([NH3+])(C)C FUOOLUPWFVMBKG-UHFFFAOYSA-N HMDB01906 27971;19446;993 InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) C03665 CPD-17880 cpd02303 MNXM4282 2-Carboxy-cis,cis-muconate 2-Carboxy-cis,cis-muconate C7H3O6 183 ModelSEED -3 1 0 null 0 -204.67 1.21949 8:4.51;12:3.83;6:3.03 null null null [O-]C(=O)/C=C\C=C(C(=O)[O-])C(=O)[O-] SLUDRBHRUDRZJZ-IWQZZHSRSA-K 17344;1036;11535;19496;58114 InChI=1S/C7H6O6/c8-5(9)3-1-2-4(6(10)11)7(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13)/p-3/b3-1- C03666 CPD-240 cpd02304 MNXM1211 2-Pyrone-4,6-dicarboxylate 2-Pyrone-4,6-dicarboxylate C7H2O6 182 ModelSEED -2 1 0 null 0 -206.35 1.49338 12:3.29;7:2.52 11:-7.01 null null null O=c1cc(cc(o1)C(=O)[O-])C(=O)[O-] VRMXCPVFSJVVCA-UHFFFAOYSA-L 17872;11655;1275;19774;58304 InChI=1S/C7H4O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2H,(H,9,10)(H,11,12)/p-2 C03671 CPD-184 cpd02305 MNXM114141 34hpl HPL C9H9O4 181 ModelSEED -1 1 0 null 0 -125.78 0.906335 13:9.5;5:3.58;4:14.22 4:-3.72;13:-5.96 null null null O[CH](C(=O)[O-])Cc1ccc(cc1)O JVGVDSSUAVXRDY-UHFFFAOYSA-M HMDB00755 17385;1430;19600;36659;1117;11726;19598;19932;28403 InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/p-1 C03672 34hpl 4-HYDROXYPHENYLLACTATE cpd02306 MNXM4323 3-(ADP)-2-phosphoglycerate 3-(ADP)-2-phosphoglycerate C13H16N5O16P3 591 ModelSEED -4 1 0 null 0 -776.25 3.07681 33:3.43;36:6.74;22:2.56;26:1.97;35:1.42 15:4.08;6:-3.48;9:-9.18 null null null [O-]C(=O)[CH](OP(=O)([O-])[O-])COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[O-] FNEVPPRBJBZTAF-MDSCUQPFSA-I 18117;11732;1433;19936;58381 InChI=1S/C13H20N5O16P3/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(20)8(19)5(32-12)1-30-36(26,27)34-37(28,29)31-2-6(13(21)22)33-35(23,24)25/h3-6,8-9,12,19-20H,1-2H2,(H,21,22)(H,26,27)(H,28,29)(H2,14,15,16)(H2,23,24,25)/p-5/t5-,6?,8-,9-,12-/m1/s1 C03673 3-ADP-2-PHOSPHOGLYCERATE cpd02307 MNXM114170 3-Hydroxy-cis,cis-muconate 3-Hydroxy-cis,cis-muconate C6H4O5 156 ModelSEED -2 1 0 null 0 -161.52 1.07398 8:3.62;4:10.16;10:4.39 4:-6.53 null null null [O-]C(=O)/C=C\C(=O)CC(=O)[O-] DLKZGMNZEDNHKO-BXTBVDPRSA-L 17419;11821;1533;20058;58139 InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/p-2/b2-1-,4-3+ C03676 3-HYDROXY-CISCIS-MUCONATE cpd02308 MNXM2080 4,21-Dehydrogeissoschizine 4,21-Dehydrogeissoschizine C21H23N2O3 351 ModelSEED 1 1 0 null 0 42.56 3.7488 6:15.01;20:7.22 22:-6.96;20:-6.2 null null null COC(=O)/C(=C/1\C[C@@H]2[N+](=C\C1=C\C)CCc1c2[nH]c2c1cccc2)/CO CUHFIPBCFIPFJM-JXSBNBLESA-O 17294;11918;1738;20259;58094 InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/p+1/b13-3-/t16-,19-/m0/s1 C03677 421-DEHYDROGEISSOSCHIZINE cpd02309 MNXM4592 GABOB GABOB C4H9NO3 119 ModelSEED 0 1 0 null 0 -122.53 0.347645 4:15.05;7:4.1 6:9.6;4:-2.87 null null null [O-]C(=O)C[CH](C[NH3+])O YQGDEPYYFWUPGO-UHFFFAOYSA-N HMDB61877 11955;16080;1780;20311;57630 InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8) C03678 AMINOBUT-CPD cpd02310 MNXM4361 4-Chlorobenzyl cyanide 4-Chlorobenzyl cyanide C8H6ClN 151 ModelSEED 0 1 0 null 0 37.36 5.01182 4:14.03 null null null N#CCc1ccc(cc1)Cl IVYMIRMKXZAHRV-UHFFFAOYSA-N 17346;11977;1810;20344 InChI=1S/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2 C03679 4-CHLOROPHENYLACETONITRILE cpd02311 MNXM90394 4izp 4-Imidazolone-5-propanoate C6H6N2O3 155 ModelSEED -2 1 0 null 0 -86.31 0.933345 1:6.28;10:4.03 5:0.14 null null null [O-]C(=O)CCc1[nH+]c[nH]c1[O-] MYNHYKDPSRPBNZ-UHFFFAOYSA-N HMDB01014;HMDB62719 34979 11041;27384;11730;1886;20430;20431;57255;58508;77893 InChI=1S/C6H7N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3H,1-2H2,(H,9,10)(H,7,8,11)/q-1 C03680 4izp 4-IMIDAZOLONE-5-PROPIONATE cpd02312 MNXM1066 5alpha-Pregnane-3,20-dione 5alpha-Pregnane-3,20-dione C21H32O2 316 ModelSEED 0 1 0 null 0 -33.37 7.18652 22:19.34 23:-7.66;21:-7.05 null null null O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C XMRPGKVKISIQBV-BJMCWZGWSA-N HMDB03759 28952;12175;20657;2144 InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1 C03681 C03681 CPD-293 cpd02313 MNXM4412 6-Acetamido-3-oxohexanoate 6-Acetamido-3-oxohexanoate C8H12NO4 186 ModelSEED -1 1 0 null 0 -140.87 0.814538 9:4.2;1:19.26;8:15.51 8:-0.38;5:-7.54 null null null CC(=O)NCCCC(=O)CC(=O)[O-] GICCYAKQXAHHKY-UHFFFAOYSA-M 17982;12203;20154;20692;2165 InChI=1S/C8H13NO4/c1-6(10)9-4-2-3-7(11)5-8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)/p-1 C03682 3-OXO-6-ACETAMIDOHEXANOATE cpd02314 MNXM3516 6-Demethylsterigmatocystin 6-Demethylsterigmatocystin C17H10O6 310 ModelSEED 0 1 0 null 0 -129.64 4.9448 23:10.46;16:9.69 16:-3.84;12:-8.65;15:-7.9;18:-6.45;23:-3.77 null null null Oc1cc2O[C@@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3 RQQOEIJLJPCYJR-BWKAKNAASA-N 18236;12239;20711;2178 InChI=1S/C17H10O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21-17(7)23-11/h1-7,17-19H/t7-,17+/m0/s1 C03683 6-DEMETHYLSTERIGMATOCYSTIN cpd02315 MNXM722720 6pthp 6-Pyruvoyltetrahydropterin C9H11N5O3 237 ModelSEED 0 1 0 null 0 -26.07 2.61479 16:19.52;10:10.82;9:14.67 10:-3.09;4:4.63;5:-2.46;15:-9.15;12:-6.47 null null null CC(=O)C(=O)[CH]1CNc2c(N1)c(=O)[nH]c(n2)N WBJZXBUVECZHCE-SCSAIBSYSA-N HMDB01195 1474179 136564;17804;12234;12235;12236;20757;2235 InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h4,12H,2H2,1H3,(H4,10,11,13,14,17)/t4-/m1/s1 C03684 6pthp 6-PYRUVOYL-5678-TETRAHYDROPTERIN cpd02316 MNXM10424 7-Methyl-3-oxooctanoyl-CoA 7-Methyl-3-oxooctanoyl-CoA C30H47N7O18P3S 918 ModelSEED -3 1 0 null 0 -806.32 3.6559 26:2.01;23:1.46;30:2.62;50:10.91;22:6.72 9:-3.48;17:3.94;8:-9.18 null null null CC(CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C VAMSVBPIVXQTFY-FUEUKBNZSA-J 15506;12258;20792;2272 InChI=1S/C30H50N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h15-17,19,23-25,29,41-42H,5-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t19-,23-,24-,25+,29-/m1/s1 C03685 7-METHYL-3-OXOOCTANOYL-COA cpd02317 MNXM3522 O-Methylsterigmatocystin O-Methylsterigmatocystin C19H14O6 338 ModelSEED 0 1 0 null 0 -100.34 5.01008 14:-6.06;24:-6.55;8:-8.28;16:-7.03;18:-8.99 null null null COc1cc2O[C@@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1OC)C=CO3 JKUJKKGMOZDDJV-ZRNGKTOUSA-N 18171;12254;20782;2281 InChI=1S/C19H14O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-9,19H,1-2H3/t9-,19+/m0/s1 C03686 CPD-7157 cpd02318 MNXM4490 Dioctyl phthalate Dioctyl phthalate C24H38O4 390 ModelSEED 0 1 0 null 0 -108.32 1.64677 11:-7.31;8:-6.66 null null null CCCC[CH](COC(=O)c1ccccc1C(=O)OC[CH](CCCC)CC)CC BJQHLKABXJIVAM-UHFFFAOYSA-N 17747;13911;22889;3116 InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 C03690 BIS2-ETHYLHEXYLPHTHALATE cpd02319 MNXM3240 CMP-NeuNGc CMP-NeuNGc C20H29N4O17P 628 ModelSEED -2 1 0 null 0 -646.51 3.0978 24:13.27;14:1.39;42:13.77;9:2.63;22:14.29;38:12.73 42:-3.34;24:-3.6;22:-3.51;38:-3.49;27:3.22;37:-3.36 null null null OCC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)[O-])C(=O)[O-] HOEWKBQADMRCLO-UIUGZIMDSA-L HMDB12206;HMDB62569 18098;13278;13280;20877;3280;58376 InChI=1S/C20H31N4O17P/c21-10-1-2-24(19(35)22-10)17-15(32)14(31)9(39-17)6-38-42(36,37)41-20(18(33)34)3-7(27)12(23-11(29)5-26)16(40-20)13(30)8(28)4-25/h1-2,7-9,12-17,25-28,30-32H,3-6H2,(H,23,29)(H,33,34)(H,36,37)(H2,21,22,35)/p-2/t7-,8+,9+,12+,13+,14+,15+,16+,17+,20+/m0/s1 C03691 cmpglna CPD-262 cpd02320 MNXM48557 D-Mannose 1,6-bisphosphate D-Mannose 1,6-bisphosphate C6H12O12P2 338 ModelSEED -2 1 0 null 0 -643.28 1.49389 4:6.33;19:6.96;15:13.56;3:1.31;10:12.66;18:1.96 10:-3.74;13:-3.51;15:-3.49;8:-4.13 null null null O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@@H]([C@H]([C@H]1O)O)OP(=O)([O-])[O-] HMDB60269 4209 C03693 C03693 cpd02322 MNXM17324 Dithioerythritol disulfide Dithioerythritol disulfide C8H18O4S4 306 ModelSEED 0 1 0 null 0 -134.998 1.95189 6:15.17;15:15.74;4:13.65;13:14.23;8:9.62;16:10.22 4:-3.23;13:-3.23;6:-3.19;15:-3.19;8:-9.65;16:-9.65 null null null null cpd02323 MNXM8684 Glycosyl-N-acylsphingosine Glycosyl-N-acylsphingosine C25H46NO8R 489 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[CH]([CH](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O C03701 GLYCOSYL-N-ACYLSPHINGOSINE cpd02324 MNXM4633 L-5-Carboxymethylhydantoin L-5-Carboxymethylhydantoin C5H5N2O4 157 ModelSEED -1 1 0 null 0 -153.08 1.42276 6:9.34;10:3.74;1:16.21;2:18.57 2:-3.69;6:-5.76 null null null [O-]C(=O)C[C-]1NC(=NC1=O)O DQQLZADYSWBCOX-REOHCLBHSA-M 16342;13063;21214;6170;57740 InChI=1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/p-1/t2-/m0/s1 C03703 CPD-587 cpd02325 MNXM7565 N-Acetyl-O-acetylneuraminate N-Acetyl-O-acetylneuraminate C13H20NO10 350 ModelSEED -1 1 0 null 0 -363.85 1.57573 19:2.84;16:14.25;6:15.51;11:14.79;14:11.19;9:13.22 6:-3.28;11:-3.02;9:-3.49;16:-3.37;3:-4.35;14:-5.02 null null null null HMDB60492 21569;29065;12450;21568 C03708 N-ACETYL-O-ACETYLNEURAMINATE cpd02326 MNXM4717 N-Adenylyl-L-phenylalanine N-Adenylyl-L-phenylalanine C19H21N6O8P 492 ModelSEED -2 1 0 null 0 -246.15 3.18071 28:3.68;21:18.79;22:2.91;14:12.87;18:14.27 15:4.23;22:-8.04;18:-3.51;14:-3.66;21:-4.43;9:-3.48 null null null [O-]C(=O)[C@@H](NP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])Cc1ccccc1 OXCQKAQOLIIWJO-URQYDQELSA-L 17648;12587;21665;7243;58220 InChI=1S/C19H23N6O8P/c20-16-13-17(22-8-21-16)25(9-23-13)18-15(27)14(26)12(33-18)7-32-34(30,31)24-11(19(28)29)6-10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,26-27H,6-7H2,(H,28,29)(H2,20,21,22)(H2,24,30,31)/p-2/t11-,12+,14+,15+,18+/m0/s1 C03709 CPD-485 cpd02327 MNXM4725 N-CBZ-glycine N-CBZ-glycine C10H10NO4 208 ModelSEED -1 1 0 null 0 -127.36 1.09984 14:3.9;10:14.72 10:-5.09 null null null O=C(NCC(=O)[O-])OCc1ccccc1 CJUMAFVKTCBCJK-UHFFFAOYSA-M 16532;12493;21683;7253;368997 InChI=1S/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)/p-1 C03710 CPD-214 cpd02328 MNXM4738 N-Methylphenylethanolamine N-Methylphenylethanolamine C9H14NO 152 ModelSEED 1 1 0 null 0 -0.9 1.21282 6:14.17 9:9.43;6:-3.16 null null null O[CH](c1ccccc1)C[NH2+]C ZCTYHONEGJTYQV-UHFFFAOYSA-O HMDB01387;HMDB62808 16913;12523;21770;7322;57946 InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3/p+1 C03711 N-METHYLPHENYLETHANOLAMINE cpd02329 MNXM723068 L-Ornithuric acid L-Ornithuric acid C19H19N2O4 339 ModelSEED -1 1 0 null 0 -77.46 2.10207 17:14.78;14:3.05;5:15.4 17:-0.27;5:-3.79 null null null [O-]C(=O)[C@@H](NC(=O)c1ccccc1)CCCNC(=O)c1ccccc1 NTRBNFOLBJWRAO-INIZCTEOSA-O InChI=1S/C19H20N2O4/c22-17(14-8-3-1-4-9-14)20-13-7-12-16(19(24)25)21-18(23)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H,20,22)(H,21,23)(H,24,25)/p+1/t16-/m0/s1 cpd02330 MNXM4758 Oxaloacetate 4-methyl ester Oxaloacetate 4-methyl ester C5H5O5 145 ModelSEED -1 1 0 null 0 -186.37 0.525246 1:10.69;8:2.68 5:-9.96;7:-7.12 null null null COC(=O)CC(=O)C(=O)[O-] MAIRDOOJJIGWBJ-UHFFFAOYSA-M 16859;14704;25732;7813;57927 InChI=1S/C5H6O5/c1-10-4(7)2-3(6)5(8)9/h2H2,1H3,(H,8,9)/p-1 C03716 CPD-521 cpd02331 MNXM4075 Oxidized Renilla luciferin Oxidized Renilla luciferin C25H21N3O2 395 ModelSEED 0 1 0 null 0 76.31 2.94516 29:9.45;4:10.77 29:-5.52;4:-2.22;2:-3.23;6:-0.09 null null null O=C(Nc1ncc(nc1Cc1ccccc1)c1ccc(cc1)O)Cc1ccccc1 GLNOCHFLWSMEDS-UHFFFAOYSA-N 17959;14712;25745;7830 InChI=1S/C25H21N3O2/c29-21-13-11-20(12-14-21)23-17-26-25(22(27-23)15-18-7-3-1-4-8-18)28-24(30)16-19-9-5-2-6-10-19/h1-14,17,29H,15-16H2,(H,26,28,30) C03717 OXIDIZED-LUCIFERIN cpd02332 MNXM2856 Phenylthioacetohydroximate Phenylthioacetohydroximate C8H8NOS 167 ModelSEED -1 1 0 null 0 22.776 3.3423 9:7.27;11:14.19 11:-4.04;8:5.83 null null null ONC(=S)Cc1ccccc1 IHTJGIKQNHDTSX-UHFFFAOYSA-M 17520;14785;26011;8106;58176 InChI=1S/C8H9NOS/c10-9-8(11)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)/p-1 C03719 PHENYLACETOTHIOHYDROXIMATE cpd02333 MNXM555 quln Quinolinate C7H3NO4 165 ModelSEED -2 1 0 null 0 -119.77 1.47802 11:0.29;8:3.89 5:5.26 null null null [O-]C(=O)c1ncccc1C(=O)[O-] GJAWHXHKYYXBSV-UHFFFAOYSA-L HMDB00232 197238 132942;16675;26418;44529;8663;29959;14975;26417;46828;46832;46833 InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2 C03722 quln QUINOLINATE cpd02334 MNXM118220 S-(5-Hydroxy-2-furoyl)-CoA S-(5-Hydroxy-2-furoyl)-CoA C26H34N7O19P3S 873 ModelSEED -4 1 0 null 0 -814.76 4.29611 56:5.31;21:6.74;26:2.01;22:1.46;30:2.62 17:3.92;9:-3.48;8:-9.18;56:-7.03 null null null O=C(NCCSC(=O)C1=CCC(=O)O1)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O IDJHMFITFRNMIE-CITAKDKDSA-I 15510;12736;22017;8935;57365 InChI=1S/C26H38N7O19P3S/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-56-25(39)13-3-4-16(35)49-13)10-48-55(45,46)52-54(43,44)47-9-14-19(51-53(40,41)42)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-12,14,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t14-,18-,19-,20+,24-/m1/s1 C03724 S-5-HYDROXY-2-FUROYL-COA cpd02335 MNXM93915 S-Acetylphosphopantetheine S-Acetylphosphopantetheine C13H23N2O8PS 399 ModelSEED -2 1 0 null 0 -381.48 1.74591 18:15.62;14:1.8;8:15.68;4:12.78;15:6.79 8:-0.31;25:-6.11;18:-0.4;4:-3.77 null null null O=C(NCCSC(=O)C)CCNC(=O)[C@@H](C(COP(=O)([O-])[O-])(C)C)O AJFWMDFTVVFMHY-NSHDSACASA-L InChI=1S/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)/p-2/t11-/m0/s1 C03725 S-ACETYLPHOSPHOPANTETHEINE cpd02336 MNXM3709 L-Carbocisteine L-Carbocisteine C5H8NO4S 178 ModelSEED -1 1 0 null 0 -155.36 0.830388 1:4.05;8:1.84 10:9.14 null null null [O-]C(=O)CSC[C@@H](C(=O)[O-])[NH3+] GBFLZEXEOZUWRN-VKHMYHEASA-M HMDB29415 16163;12745;22040;41438;8954;57662 InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1 C03727 CPD-44 cpd02337 MNXM4831 Streptomycin 3''-phosphate Streptomycin 3''-phosphate C21H42N7O15P 663 ModelSEED 2 1 0 null 0 -566.52 4.89141 40:6.65;39:1.7;9:11.95 38:11.28;36:-2.59;22:-4.82;9:-4.19;44:10.68;19:7.72 null null null OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]3NC(=[NH2+])N)O)NC(=[NH2+])N)O[C@H]([C@]2(O)C=O)C)[C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])[NH2+]C BFUAJTIVTIKBSB-GOUKQLAUSA-O 15715;15120;26785;9285;57482 InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,21+/m0/s1 C03731 CPD-512 cpd02338 MNXM2158 udpgalfur UDP-D-galacto-1,4-furanose C15H22N2O17P2 564 ModelSEED -2 1 0 null 0 -762.31 2.99384 20:2.48;10:9.4;36:13.65;24:1.68;9:13.08;31:12.52 31:-3.74;9:-3.6;14:-3.51;10:-5.7;36:-3.37;32:-3.52 null null null OC[C@H]([C@@H]1O[C@@H]([C@@H]([C@H]1O)O)OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-])O ZQLQOXLUCGXKHS-SIAUPFDVSA-L 66915;67118 InChI=1S/C15H24N2O17P2/c18-3-5(19)12-9(22)11(24)14(32-12)33-36(28,29)34-35(26,27)30-4-6-8(21)10(23)13(31-6)17-2-1-7(20)16-15(17)25/h1-2,5-6,8-14,18-19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,16,20,25)/p-2/t5-,6-,8-,9-,10-,11-,12+,13-,14-/m1/s1 C03733 udpgalfur UDP-D-GALACTO-14-FURANOSE cpd02339 MNXM8487 gluph-D alpha-D-Glutamyl phosphate C5H9NO7P 226 ModelSEED -1 1 0 null 0 -379.03 0.402619 13:3.77;9:0.66;10:5.8 4:-7.67;6:7.43 null null null [O-]C(=O)CC[C@H](C(=O)OP(=O)([O-])[O-])[NH3+] YHMNHCAJNORJNE-GSVOUGTGSA-L 28459;10254;22397 InChI=1S/C5H10NO7P/c6-3(1-2-4(7)8)5(9)13-14(10,11)12/h3H,1-2,6H2,(H,7,8)(H2,10,11,12)/p-2/t3-/m1/s1 C03734 cpd02340 MNXM10656 alpha-D-Hexose 6-phosphate alpha-D-Hexose 6-phosphate C6H12O9P 259 ModelSEED -1 1 0 null 0 -430.78 1.50566 4:6.77;14:15.07;16:13.92;11:13.03;15:11.61;3:1.78 16:-3.73;14:-3.51;15:-4.26;9:-4.09;11:-3.49 null null null O[C@H]1O[CH](COP(=O)([O-])[O-])[CH]([CH]([CH]1O)O)O NBSCHQHZLSJFNQ-IHVYINHVSA-L InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2?,3?,4?,5?,6-/m0/s1 C03735 cpd02342 MNXM4458 alpha-D-Xylose 1-phosphate alpha-D-Xylose 1-phosphate C5H10O8P 229 ModelSEED -1 1 0 null 0 -392.56 1.33764 4:6.52;14:13.75;3:1.48;10:12.7;13:15.02 10:-3.74;13:-3.51;14:-3.37;8:-3.93 null null null O[C@@H]1CO[C@@H]([C@@H]([C@H]1O)O)OP(=O)([O-])[O-] ILXHFXFPPZGENN-KKQCNMDGSA-L 15902;10273;12332;22416;46554;57559 InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3+,4-,5-/m1/s1 C03737 CPD-490 cpd02343 MNXM4594 gamma-L-Glutamyl-D-alanine gamma-L-Glutamyl-D-alanine C8H13N2O5 217 ModelSEED -1 1 0 null 0 -194.9 0.801736 14:1.91;5:3.34;3:15.49 13:9.31;3:-4.35 null null null O=C(N[C@@H](C(=O)[O-])C)CC[C@@H](C(=O)[O-])[NH3+] WQXXXVRAFAKQJM-UHNVWZDZSA-M 16834;10569;12399;18582;57915 InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/p-1/t4-,5+/m1/s1 C03738 CPD-407 cpd02344 MNXM4122 trans-1,2-Cyclohexanediol trans-1,2-Cyclohexanediol C6H12O2 116 ModelSEED 0 1 0 null 0 -60.6 1.10737 6:15.38;4:14.04 6:-3.09;4:-3.09 null null null O[C@@H]1CCCC[C@H]1O PFURGBBHAOXLIO-PHDIDXHHSA-N 16931;10722;12872;27075;24567 InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s1 C03739 TRANS-CYCLOHEXANE-12-DIOL cpd02345 MNXM1453 glu1sa L-Glutamate1-semialdehyde C5H9NO3 131 ModelSEED 0 1 0 null 0 -111.43 0.363149 1:17;8:4.03 4:8.1;6:-7.61 null null null O=C[C@H](CCC(=O)[O-])[NH3+] MPUUQNGXJSEWTF-BYPYZUCNSA-N 11022;15757;18756;24312;404;42823;42827;57501 InChI=1S/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1 C03741 glu1sa GLUTAMATE-1-SEMIALDEHYDE cpd02346 MNXM768 (S)-4-Hydroxymandelonitrile (S)-4-Hydroxymandelonitrile C8H7NO2 149 ModelSEED 0 1 0 null 0 -34.8 5.00194 11:9.46;8:12.04 11:-5.96;8:-4.15 null null null O[C@@H](c1ccc(cc1)O)C#N HOOOPXDSCKBLFG-MRVPVSSYSA-N HMDB60318 16660;11053;18759;406;41985 InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H/t8-/m1/s1 C03742 CPD-648 cpd02347 MNXM7953 1,2,3,5-Tetrahydroxybenzene 1,2,3,5-Tetrahydroxybenzene C6H6O4 142 ModelSEED 0 1 0 null 0 -128.34 1.37919 6:7.91;4:15.22;10:11.59;8:9.87 8:-6.41;6:-6.41;4:-6.53;10:-6 null null null Oc1cc(O)c(c(c1)O)O RDJUHLUBPADHNP-UHFFFAOYSA-N 16746;11133;18857;480 InChI=1S/C6H6O4/c7-3-1-4(8)6(10)5(9)2-3/h1-2,7-10H C03743 1235-TETRAHYDROXYBENZENE cpd02348 MNXM4949 11alpha-Hydroxyprogesterone 11alpha-Hydroxyprogesterone C21H30O3 330 ModelSEED 0 1 0 null 0 -55.38 6.82195 23:19.32 24:-7.36;22:-4.85;11:-0.26 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1CC[CH]2C(=O)C)C)C BFZHCUBIASXHPK-QJSKAATBSA-N HMDB00920 16076;11315;19128;731 InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+/m0/s1 C03747 CPD-272 cpd02349 MNXM3433 16alpha-Hydroxyprogesterone 16alpha-Hydroxyprogesterone C21H30O3 330 ModelSEED 0 1 0 null 0 -55.38 6.82195 18:14.81;21:18.66 22:-7.41;18:-2.88;24:-4.82 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([CH]2C(=O)C)O)C)C LOVNYFVWYTXDRE-RMWFXKKMSA-N 15826;11332;19164;777 InChI=1S/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21+/m1/s1 C03748 16-ALPHA-HYDROXYPROGESTERONE cpd02350 MNXM4272 2,6-Dioxo-6-phenylhexanoate 2,6-Dioxo-6-phenylhexanoate C12H11O4 219 ModelSEED -1 1 0 null 0 -102.53 0.95103 5:16.34;15:3.03 14:-9.66;6:-7.44 null null null O=C(c1ccccc1)CCCC(=O)C(=O)[O-] WHAWELFEJQCZFJ-UHFFFAOYSA-M 15707;11459;19405;958;57479 InChI=1S/C12H12O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-3,5-6H,4,7-8H2,(H,15,16)/p-1 C03750 26-DIOXO-6-PHENYLHEXANOATE cpd02351 MNXM2469 Glucosaminate Glucosaminate C6H13NO6 195 ModelSEED 0 1 0 null 0 -233.41 0.828858 13:15.9;10:14.11;4:13.15;11:1.81;6:15.01 4:-3.4;8:8.31;6:-3.49;13:-2.9;10:-3.36 null null null OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])[NH3+])O)O)O UFYKDFXCZBTLOO-TXICZTDVSA-N 17784;20991;20996;990;33805;11503;12960;19444;20992;58269 InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1 C03752 GLUCOSAMINATE cpd02352 MNXM34935 2-Chloro-1,4-naphthoquinone 2-Chloro-1,4-naphthoquinone C10H5ClO2 192 ModelSEED 0 1 0 null 0 -20.36 1.85851 10:11.52 11:-7.4;8:-9.49 null null null O=C1C=C(Cl)C(=O)c2c1cccc2 CCTJHVLTAJTPBV-UHFFFAOYSA-N 28160;1038;19498 InChI=1S/C10H5ClO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5H C03753 CPD-19396 cpd02353 MNXM4296 2-Methylpropionyl phosphate 2-Methylpropionyl phosphate C4H8O5P 167 ModelSEED -1 1 0 null 0 -300.22 0.357846 3:0.71;4:5.74 8:-7.46 null null null CC(C(=O)OP(=O)([O-])[O-])C NFNSOHPYYIZPLS-UHFFFAOYSA-L 17402;11628;1213;19711;58131 InChI=1S/C4H9O5P/c1-3(2)4(5)9-10(6,7)8/h3H,1-2H3,(H2,6,7,8)/p-2 C03754 ISOBUTANOATE-P cpd02354 MNXM507706 3'-Deoxydihydrostreptomycin 3'-Deoxydihydrostreptomycin C21H44N7O11 570 ModelSEED 3 1 0 null 0 -324.33 5.02791 30:13.43 36:10.75;30:-3.49;20:-3.03;38:8.1;34:11.4;32:-1.89 null null null OC[C@H]1[C@H](C)O[C@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1[NH2+]C)O)O)O[C@H]1[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]1NC(=[NH2+])N)O)NC(=[NH2+])N RUQATQQNXCPTLL-PQMJGINDSA-Q 135831 InChI=1S/C21H41N7O11/c1-5-6(3-29)16(38-18-10(26-2)14(34)11(31)7(4-30)37-18)19(36-5)39-17-9(28-21(24)25)12(32)8(27-20(22)23)13(33)15(17)35/h5-19,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/p+3/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16+,17+,18-,19-/m0/s1 C03755 cpd02355 MNXM35948 3'-Nucleoside monophosphate 3'-Nucleoside monophosphate C5H9O7PR 213 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd02356 MNXM36056 3,4-Dihydroxymandelonitrile 3,4-Dihydroxymandelonitrile C8H7NO3 165 ModelSEED 0 1 0 null 0 -74.28 5.04455 8:11.88;12:12.69;10:8.58 12:-6.29;8:-4.17;10:-6.31 null null null N#C[CH](c1ccc(c(c1)O)O)O CRISWXPNFWRXSH-UHFFFAOYSA-N 28740;1384;19886 InChI=1S/C8H7NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H C03757 cpd02357 MNXM205 dopa Dopamine C8H12NO2 154 ModelSEED 1 1 0 null 0 -50.37 1.0936 11:12.74;9:8.77 9:-6.29;11:-6.25;10:9.89 null null null [NH3+]CCc1ccc(c(c1)O)O VYFYYTLLBUKUHU-UHFFFAOYSA-O HMDB00073 159362;351601;380873 18243;11695;11930;14203;1764;23886;43686;59905 InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2/p+1 C03758 dopa DOPAMINE cpd02358 MNXM1710 Meglutol Meglutol C6H8O5 160 ModelSEED -2 1 0 null 0 -200.99 0.443487 8:3.68;10:4.44;5:15.15 5:-2.91 null null null [O-]C(=O)CC(CC(=O)[O-])(O)C NPOAOTPXWNWTSH-UHFFFAOYSA-L HMDB00355;HMDB59737 16831;11044;1524;18746;20043;30919;391;43804;17325;11813;20042;30920 InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2 C03761 CPD-547 cpd02359 MNXM36562 3-Imidazole-2-oxopropanoate 3-Imidazole-2-oxopropanoate C6H5N2O3 153 ModelSEED -1 1 0 null 0 -57.72 1.29667 10:2.67;2:17.99 7:6.73 null null null [O-]C(=O)C(=O)Cn1cncc1 TZKAUGKXAWURCX-UHFFFAOYSA-M 27501;1557;20085 InChI=1S/C6H6N2O3/c9-5(6(10)11)3-8-2-1-7-4-8/h1-2,4H,3H2,(H,10,11)/p-1 C03762 cpd02360 MNXM163198 Methyl yellow Methyl yellow C14H15N3 225 ModelSEED 0 1 0 null 0 114.52 6.6185 5:-0.1;12:3.58;2:-3.81 null null null CN(c1ccc(cc1)/N=N/c1ccccc1)C JCYPECIVGRXBMO-FOCLMDBBSA-N InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+ C03764 4-DIMETHYLAMINOPHENYLAZOBENZENE cpd02361 MNXM479 4hoxpacd 4-Hydroxyphenylacetaldehyde C8H8O2 136 ModelSEED 0 1 0 null 0 -36.66 0.874632 10:9.5;4:15.74 10:-5.96;9:-7.05 null null null O=CCc1ccc(cc1)O IPRPPFIAVHPVJH-UHFFFAOYSA-N HMDB03767 500608;5696178 15621;10899;12012;1872;20417 InChI=1S/C8H8O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,6,10H,5H2 C03765 4hoxpacd HYDRPHENYLAC-CPD cpd02362 MNXM3751 4-Hydroxybenzyl cyanide 4-Hydroxybenzyl cyanide C8H7NO 133 ModelSEED 0 1 0 null 0 3.24 4.99561 10:9.49;4:15.09 10:-5.96 null null null N#CCc1ccc(cc1)O AYKYOOPFBCOXSL-UHFFFAOYSA-N HMDB29757 16667;12015;1875;20420 InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2 C03766 CPD-1074 cpd02363 MNXM3868 4-Oxocyclohexanecarboxylate 4-Oxocyclohexanecarboxylate C7H9O3 141 ModelSEED -1 1 0 null 0 -95.64 1.05848 5:4.3;7:19.74 10:-7.35 null null null O=C1CCC(CC1)C(=O)[O-] OWLXUYGCLDGHJJ-UHFFFAOYSA-M 15777;12039;20464;1921 InChI=1S/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)/p-1 C03767 4-OXOCYCLOHEXANECARBOXYLATE cpd02364 MNXM1037 2-Oxo-5-guanidinopentanoate 2-Oxo-5-guanidinopentanoate C6H11N3O3 173 ModelSEED 0 1 0 null 0 -98.54 1.56413 8:2.92;1:19.43 6:-9.69;7:-0.61;12:12.38 null null null [O-]C(=O)C(=O)CCCNC(=[NH2+])N ARBHXJXXVVHMET-UHFFFAOYSA-N HMDB04225;HMDB06815 18253;12129;20572;28116;1249;19740;2060;58489 InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9) C03771 5g2oxpt CPD-824 cpd02365 MNXM1217 5beta-Androstane-3,17-dione 5beta-Androstane-3,17-dione C19H28O2 288 ModelSEED 0 1 0 null 0 -36.26 7.19468 16:19.78 21:-7.11;19:-7.72 null null null O=C1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C RAJWOBJTTGJROA-QJISAEMRSA-N HMDB03769 16985;12176;20660;2145;40692 InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14+,15+,16+,18+,19+/m1/s1 C03772 5-BETA-ANDROSTANE-317-DIONE cpd02366 MNXM39115 7-Hydroxycholest-4-en-3-one 7-Hydroxycholest-4-en-3-one C27H44O2 400 ModelSEED 0 1 0 null 0 -19.26 6.84542 22:19.81;14:19.95 14:-0.64;26:-5.15 null null null null cpd02367 MNXM63500 N-Acetyl-D-mannosaminolactone N-Acetyl-D-mannosaminolactone C8H13NO6 219 ModelSEED 0 1 0 null 0 -210.37 1.39537 6:14.24;11:13.17;4:15.33;15:14.79 4:-4.91;11:-3.49;15:-2.91;6:-3.41;8:-7.3 null null null OC[C@H]1OC(=O)[C@H]([C@H]([C@@H]1O)O)NC(=O)C NELQYZRSPDCGRQ-XZBKPIIZSA-N 28110;21540;7143 InChI=1S/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-/m1/s1 C03776 cpd02368 MNXM16363 Bis-4-nitrophenyl phosphate Bis-4-nitrophenyl phosphate C12H8N2O8P 339 ModelSEED -1 1 0 null 0 10000000 10000000 4:0.85 null null null O=N(=O)c1ccc(cc1)OP(=O)(Oc1ccc(cc1)N(=O)=O)[O-] MHSVUSZEHNVFKW-UHFFFAOYSA-M 3122 InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)/p-1 C03779 BIS-P-NITROPHENOLPHOSPHATE cpd02369 MNXM723156 D-(1-Aminoethyl)phosphonate D-(1-Aminoethyl)phosphonate C2H7NO3P 124 ModelSEED -1 1 0 null 0 -209.82 0.517016 3:-0.24;4:6.93 7:10.18 null null null C[C@@H](P(=O)([O-])[O-])[NH3+] UIQSKEDQPSEGAU-UWTATZPHSA-M 4075;42773 InChI=1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)/p-1/t2-/m1/s1 C03782 CPD-19241 cpd02370 MNXM48448 D-Galactosamine 1-phosphate D-Galactosamine 1-phosphate C6H14NO8P 259 ModelSEED 0 1 0 null 0 -395.53 1.48131 13:6.49;12:1.47;11:14.4;16:15.04;15:13.22 2:-5.84;15:-3.49;7:7.96;16:-2.9;11:-3.38 null null null OC[C@H]1O[C@@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@H]1O)O)[NH3+] YMJBYRVFGYXULK-GASJEMHNSA-M 28207;20952;4136 InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4+,5-,6?/m1/s1 C03783 CPD0-1646 cpd02371 MNXM1324 tagdp-D D-Tagatose 1,6-biphosphate C6H10O12P2 338 ModelSEED -4 1 0 null 0 -644.17 1.29798 15:6.46;18:2.07;8:13.1;5:10.76;14:1.47;19:7.06 2:-4.24;5:-4.66;8:-3.85;11:-3.52 null null null O[C@H]1[C@@H](COP(=O)([O-])[O-])OC([C@H]1O)(O)COP(=O)([O-])[O-] RNBGYGVWRKECFJ-OEXCPVAWSA-J HMDB06872 16743;13024;21096;4250;58694 InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4+,5+,6?/m1/s1 C03785 tagdp__D TAGATOSE-1-6-DIPHOSPHATE cpd02372 MNXM162690 N2,6-Disulfo-D-glucosamine N2,6-Disulfo-D-glucosamine C6H11NO11S2 337 ModelSEED -2 1 0 null 0 -404.533 1.85114 4:8.79;8:11.87;18:-2.32;11:13.26;12:-1.45;6:14.6 6:-3.39;11:-3.49;8:-4.14;7:-4.07 null null null O[CH]1O[C@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@H]1NS(=O)(=O)[O-])O)O DQTRACMFIGDHSN-IVMDWMLBSA-L InChI=1S/C6H13NO11S2/c8-4-2(1-17-20(14,15)16)18-6(10)3(5(4)9)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/p-2/t2-,3-,4-,5-,6?/m1/s1 C03789 N6-O-disulfo-D-glucosamine cpd02373 MNXM4696 N-(Carboxymethyl)-D-alanine N-(Carboxymethyl)-D-alanine C5H8NO4 146 ModelSEED -1 1 0 null 0 -157.2 0.949886 6:2.32;9:3.08 2:8.78 null null null [O-]C(=O)C[NH2+][C@@H](C(=O)[O-])C XYUPSBLFPTWJLC-GSVOUGTGSA-M 16439;12436;21481;7096;57773 InChI=1S/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/p-1/t3-/m1/s1 C03790 CPD-312 cpd02374 MNXM1486 N6,N6,N6-Trimethyl-L-lysine N6,N6,N6-Trimethyl-L-lysine C9H21N2O2 189 ModelSEED 1 1 0 null 0 -27.34 2.00732 13:2.41 11:9.53 null null null [O-]C(=O)[C@H](CCCC[N+](C)(C)C)[NH3+] MXNRLFUSFKVQSK-QMMMGPOBSA-O HMDB01325 35139 17311;12672;21853;43974;7402;58100 InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1 C03793 tmlys N6N6N6-TRIMETHYL-L-LYSINE cpd02375 MNXM565 dcamp Adenylosuccinate C14H14N5O11P 460 ModelSEED -4 1 0 null 0 -408.89 3.07451 30:4.93;28:6.78;27:1.76;14:13.03;25:3.02 16:3.81;14:-3.66;6:-9.37;9:-3.56 null null null [O-]C(=O)C[C@@H](C(=O)[O-])Nc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-] OFBHPPMPBOJXRT-DPXQIYNJSA-J HMDB00536;HMDB01332;HMDB11633;HMDB59653 35141 15919;12656;12657;21857;39869;7405;57567;22262 InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/p-4/t5?,6-,9-,10-,13-/m1/s1 C03794 dcamp ADENYLOSUCC cpd02376 MNXM64079 N6-Methyl-2'-deoxyadenosine N6-Methyl-2'-deoxyadenosine C11H15N5O3 265 ModelSEED 0 1 0 null 0 -0.7 3.01294 17:14.1;19:14.94 7:-4.69;9:-3.39;17:-3.14;14:3.79;6:-9.71;19:-2.9 null null null OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2NC DYSDOYRQWBDGQQ-XLPZGREQSA-N 7417 InChI=1S/C11H15N5O3/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(18)7(3-17)19-8/h4-8,17-18H,2-3H2,1H3,(H,12,13,14)/t6-,7+,8+/m0/s1 C03795 cpd02377 MNXM4756 Oleandomycin 2'-O-phosphate Oleandomycin 2'-O-phosphate C35H61NO15P 766 ModelSEED -1 1 0 null 0 10000000 10000000 7:16.39;44:6.65;16:14.5;51:13.46;43:1.67 49:-2.75;35:7.99;3:-3.53;16:-3.01;51:-3.45 null null null CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](O)[C@H](C(=O)[C@@]3(C[C@@H]([C@@H]([C@H]2C)O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OP(=O)([O-])[O-])[NH+](C)C)C)CO3)C)O[C@H]([C@@H]1O)C XGECXLDCKVMKRN-KPBLUZLMSA-M 16021;14683;25660;7738;57607 InChI=1S/C35H62NO15P/c1-16-14-35(15-45-35)32(39)19(4)27(37)18(3)22(7)48-33(40)21(6)30(49-26-13-25(44-11)28(38)23(8)47-26)20(5)29(16)50-34-31(51-52(41,42)43)24(36(9)10)12-17(2)46-34/h16-31,34,37-38H,12-15H2,1-11H3,(H2,41,42,43)/p-1/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,30-,31+,34-,35+/m0/s1 C03796 OLEANDOMYCIN-2-O-PHOSPHATE cpd02378 MNXM4073 Oxidized Photinus luciferin Oxidized Photinus luciferin C10H5N2O2S2 249 ModelSEED -1 1 0 null 0 10000000 10000000 15:9.22;13:5.07 9:1;11:-5.96;15:-5.53 null null null Oc1ccc2c(c1)sc(n2)C1=NC(=O)CS1 JJVOROULKOMTKG-UHFFFAOYSA-N 16792;14711;25744;44633;7829;57900 InChI=1S/C10H6N2O2S2/c13-5-1-2-6-7(3-5)16-10(11-6)9-12-8(14)4-15-9/h1-3,13H,4H2 C03797 OXIDIZED-PHOTINUS-LUCIFERIN cpd02379 MNXM147299 Ribonucleoside triphosphate Ribonucleoside triphosphate C5H9O13P3R 371 ModelSEED -3 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-] 17972;15047;26559;8846 C03802 Ribonucleoside-Triphosphates cpd02380 MNXM4819 S-Methyl-1-thio-D-glycerate S-Methyl-1-thio-D-glycerate C4H8O3S 136 ModelSEED 0 1 0 null 0 -110.88 0.947198 4:12.65;7:15.53 4:-3.82;6:-6.4;7:-2.92 null null null CSC(=O)[C@@H](CO)O OKHCZJYTWZIFMC-GSVOUGTGSA-N 17163;12748;22054;8963 InChI=1S/C4H8O3S/c1-8-4(7)3(6)2-5/h3,5-6H,2H2,1H3/t3-/m1/s1 C03804 S-METHYL-1-THIO-D-GLYCERATE cpd02381 MNXM33006 Stearoylglycerone phosphate Stearoylglycerone phosphate C21H40O7P 435 ModelSEED -1 1 0 null 0 -332.19 1.6569 16:6.73;8:15.72;15:1.73 9:-8.52;5:-7.03 null null null CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-] GTPATKZCXDKGQS-UHFFFAOYSA-L HMDB11133 36476;19105;9258;83203 InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h2-19H2,1H3,(H2,24,25,26)/p-2 C03805 cpd02382 MNXM41169 alpha-D-Glucose 3-phosphate alpha-D-Glucose 3-phosphate C6H12O9P 259 ModelSEED -1 1 0 null 0 -430.78 1.50566 16:14.89;12:11.62;13:1.72;8:13.88;14:6.72;6:13.22 6:-3.51;12:-4.26;10:-4.09;8:-3.75;16:-2.9 null null null OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)OP(=O)([O-])[O-])O JZWRCHGIQIXEPB-TVIMKVIFSA-L 27818;10244 InChI=1S/C6H13O9P/c7-1-2-3(8)5(15-16(11,12)13)4(9)6(10)14-2/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4-,5+,6+/m1/s1 C03811 cpd02383 MNXM1874 (S)-3-(Imidazol-5-yl)lactate (S)-3-(Imidazol-5-yl)lactate C6H7N2O3 155 ModelSEED -1 1 0 null 0 -80.88 1.122 10:3.39;9:14.26;4:12.89 9:-3.73;6:6.74 null null null [O-]C(=O)[C@H](Cc1c[nH]cn1)O ACZFBYCNAVEFLC-YFKPBYRVSA-M 16373;11042;18744;389;57752 InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/p-1/t5-/m0/s1 C03817 cpd02384 MNXM94151 2,6-Dichloroindophenol sodium salt 2,6-Dichloroindophenol sodium salt Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 17:8.85 17:-6.36;2:0.13 null null null ClC1=C/C(=N/c2ccc(cc2)O)/C=C(C1=O)Cl.[Na] CVSUAFOWIXUYQA-UHFFFAOYSA-N InChI=1S/C12H7Cl2NO2.Na/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7;/h1-6,16H;/q;+1 cpd02385 MNXM788 am6sa 2-Aminomuconate semialdehyde C6H7NO3 141 ModelSEED 0 1 0 null 0 -73.57 1.07977 8:15.62;6:2.76 10:-5.37;4:7.72 null null null O=C/C=C\C=C(/C(=O)[O-])\[NH2+] QCGTZPZKJPTAEP-REDYYMJGSA-N HMDB01280 15745;1022;11525;11526;19474;57495;77634 InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/b2-1-,5-3+ C03824 am6sa cpd02386 MNXM1261 2-Dehydro-3-deoxy-D-xylonate 2-Dehydro-3-deoxy-D-xylonate C5H7O5 147 ModelSEED -1 1 0 null 0 -183.72 0.442672 1:2.91;4:15.2;7:16.13;10:14.32 7:-2.88;9:-9.71;10:-3 null null null [O-]C(=O)C(=O)C[C@@H](CO)O UQIGQRSJIKIPKZ-VKHMYHEASA-M 1060;16699;1054;11545;11553;11554;16884;19524;19525;19531 InChI=1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/p-1/t3-/m0/s1 C03826 2-DH-3-DO-D-ARABINONATE cpd02387 MNXM4285 2-Dehydro-3-deoxy-L-fuconate 2-Dehydro-3-deoxy-L-fuconate C6H9O5 161 ModelSEED -1 1 0 null 0 -183.91 0.504916 10:3.06;1:15.03;5:14.07;9:15.91 9:-2.95;5:-3.13;7:-9.71 null null null [O-]C(=O)C(=O)C[C@@H]([C@@H](O)C)O FRIWJYNKZPJVRL-IMJSIDKUSA-M 16950;1062;19535;37448;11556;19534;57961 InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4-/m0/s1 C03827 DEHYDFUC-CPD cpd02388 MNXM35038 2-Deoxystreptamine phospahte 2-Deoxystreptamine phospahte C6H16N2O6P 243 ModelSEED 1 1 0 null 0 -322.12 1.21238 14:6.7;8:14.15;6:13.48;13:1.72 11:9.75;12:8.02;8:-3.35;6:-3.35 null null null O[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@H](C[C@H]1[NH3+])[NH3+] LUFBHSYJRTVRIJ-JDCCYXBGSA-N 1090 InChI=1S/C6H15N2O6P/c7-2-1-3(8)5(10)6(4(2)9)14-15(11,12)13/h2-6,9-10H,1,7-8H2,(H2,11,12,13)/t2-,3+,4+,5-,6- C03828 cpd02389 MNXM30992 2S,5S-Methionine sulfoximine 2S,5S-Methionine sulfoximine C5H12N2O3S 180 ModelSEED 0 1 0 null 0 10000000 10000000 10:1.58 9:9.29;4:4.53 null null null [O-]C(=O)[C@H](CCS(=O)(=N)C)[NH3+] SXTAYKAGBXMACB-AUIPBDMJSA-N 28227;1314;19818;47832 InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11-/m0/s1 C03829 cpd02390 MNXM36029 3,4-Dehydro-6-hydroxymellein 3,4-Dehydro-6-hydroxymellein C10H8O4 192 ModelSEED 0 1 0 null 0 -106.56 1.75816 13:8.08;10:10.52 12:-7.12;10:-4.37;13:-6.13 null null null Oc1cc(O)c2c(c1)cc(oc2=O)C OHHKDUWFPNAEHQ-UHFFFAOYSA-N 1369 InChI=1S/C10H8O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h2-4,11-12H,1H3 C03830 cpd02391 MNXM4318 3,5,3'-Triiodothyropyruvate 3,5,3'-Triiodothyropyruvate C15H8I3O5 649 ModelSEED -1 1 0 null 0 -49.02 4.4566 15:15.05;19:8.54;22:2.39 21:-9.83;2:-8.94;19:-6.41 null null null [O-]C(=O)C(=O)Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O UZLGNJCPGBOQIB-UHFFFAOYSA-M 18184;11703;1392;1393;19895;58403 InChI=1S/C15H9I3O5/c16-9-6-8(1-2-12(9)19)23-14-10(17)3-7(4-11(14)18)5-13(20)15(21)22/h1-4,6,19H,5H2,(H,21,22)/p-1 C03832 CPD-176 cpd02392 MNXM8132 3beta-Hydroxy-delta5-steroid 3beta-Hydroxy-delta5-steroid C19H30O 274 ModelSEED 0 1 0 null 0 9.84 6.93662 20:18.2 20:-1.4 null null null O[C@H]1CCC2(C(=CC[CH]3[CH]2CCC2([CH]3CCC2)C)C1)C 1722 C03836 3b-hydroxy-D5-steroids cpd02393 MNXM4371 4-Methylumbelliferyl acetate 4-Methylumbelliferyl acetate C12H10O4 218 ModelSEED 0 1 0 null 0 -104.53 1.74593 16:-7.36;13:-6.73 null null null CC(=O)Oc1ccc2c(c1)oc(=O)cc2C HXVZGASCDAGAPS-UHFFFAOYSA-N HMDB32989 17763;110551;12031;1906;20453 InChI=1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3 C03837 CPD-181 cpd02394 MNXM463 gar GAR C7H14N2O8P 286 ModelSEED -1 1 0 null 0 -389.45 1.4618 10:12.93;14:6.69;13:1.78;9:14.72;7:14 9:-5.43;2:-3.76;10:-3.6;7:-3.5;18:7.52 null null null [NH3+]CC(=O)N[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-] OBQMLSFOUZUIOB-HJZCUYRDSA-M HMDB02022 18349;12623;1983;20499;58457 InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/p-1/t3-,5-,6-,7?/m1/s1 C03838 gar 5-PHOSPHO-RIBOSYL-GLYCINEAMIDE cpd02395 MNXM3626 Juglone Juglone C10H6O3 174 ModelSEED 0 1 0 null 0 -55.7 1.83716 13:10.19;7:12.66 13:-3.74;11:-9.13;8:-7.19 null null null O=C1C=CC(=O)c2c1c(O)ccc2 KQPYUDDGWXQXHS-UHFFFAOYSA-N HMDB30773 15794;12130;20574;2062 InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H C03840 HYDROXYNAPHTHOQUINONE cpd02396 MNXM38113 5-exo-Hydroxy-1,2-campholide 5-exo-Hydroxy-1,2-campholide C10H16O3 184 ModelSEED 0 1 0 null 0 -117.43 6.19381 12:14.85 13:-7.06;12:-2.86 null null null O=C1C[CH]2[C@@H](CC(O1)(C2(C)C)C)O CLHVOQQIYBCJNZ-PRZNWYJVSA-N 2128 InChI=1S/C10H16O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3/t6?,7-,10?/m1/s1 C03843 cpd02397 MNXM3009 D-Pinitol D-Pinitol C7H14O6 194 ModelSEED 0 1 0 null 0 -205.31 1.50162 6:13.32;8:12.71;12:15.48;13:14.73;11:13.97 8:-3.5;6:-3.5;11:-3.49;13:-3.49;12:-3.49;4:-2.94 null null null CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@@H]([C@H]1O)O)O DSCFFEYYQKSRSV-KLJZZCKASA-N HMDB34219;HMDB34222 28548;12182;26135;8218;37209 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5-,6+,7+/m0/s1 C03844 CPD-8046 cpd02398 MNXM2494 Zymostenol Zymostenol C27H46O 386 ModelSEED 0 1 0 null 0 24.39 6.9232 25:18.36 25:-1.33 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C)C QETLKNDKQOXZRP-XTGBIJOFSA-N HMDB06841;HMDB06541;HMDB59618 6807048 16608;12170;20645;2139 InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-21,23-24,28H,6-17H2,1-5H3/t19-,20+,21+,23-,24+,26+,27-/m1/s1 C03845 zymstnl CPD-8621 cpd02399 MNXM4411 6-Acetamido-3-aminohexanoate 6-Acetamido-3-aminohexanoate C8H16N2O3 188 ModelSEED 0 1 0 null 0 -113.64 0.792526 8:15.87;9:4.03 5:10.25;8:-0.4 null null null CC(=O)NCCC[CH](CC(=O)[O-])[NH3+] MBZWIPOSTWTKSV-UHFFFAOYSA-N 17125;12202;19962;20691;2164;58498 InChI=1S/C8H16N2O3/c1-6(11)10-4-2-3-7(9)5-8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13) C03846 3-AMINO-6-ACETAMIDOHEXANOATE cpd02400 MNXM4086 Planteose Planteose C18H32O16 504 ModelSEED 0 1 0 null 0 -536.13 4.25369 25:13.35;29:12.95;14:14.21;18:12.58;33:13.74;9:12.13 29:-3.74;22:-3.51;32:-3.51;25:-3.49;33:-3.49;14:-3.52 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@@]([C@H]([C@@H]2O)O)(CO)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O NIBVDXPSJBYJFT-ZQSKZDJDSA-N 17332;12240;20759;2240 InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-10(24)15(29)18(4-21,33-7)34-17-14(28)12(26)9(23)6(2-20)32-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 C03848 CPD-454 cpd02401 MNXM40270 Adenosine 2',5'-bisphosphate Adenosine 2',5'-bisphosphate C10H13N5O10P2 425 ModelSEED -2 1 0 null 0 -470.35 3.03799 25:2.04;18:1.44;26:7.04;19:6.44;13:13.39 12:-3.48;22:3.93;11:-9.18;13:-3.52 null null null O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1OP(=O)([O-])[O-])n1cnc2c1ncnc2N 28355;22238;2473 C03850 CPD0-1187 cpd02402 MNXM3529 Adenosine 5'-phosphoramidate Adenosine 5'-phosphoramidate C10H14N6O6P 345 ModelSEED -1 1 0 null 0 -209.81 3.08536 22:3.14;14:12.87;21:19.38;18:14.27 15:4;18:-3.51;14:-3.66;22:-7.95;9:-3.48;21:-0.94 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(N)[O-] LDEMREUBLBGZBO-KQYNXXCUSA-M 16771;13737;22246;2477;57890 InChI=1S/C10H15N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H3,12,19,20)/p-1/t4-,6-,7-,10-/m1/s1 C03851 CPD-487 cpd02403 MNXM722768 Androstan-3alpha,17beta-diol Androstan-3alpha,17beta-diol C19H32O2 292 ModelSEED 0 1 0 null 0 -49.38 7.18835 21:18.3;19:19.38 19:-0.76;21:-1.48 null null null O[C@@H]1CCC2([CH](C1)CC[CH]1[CH]2CCC2([CH]1CC[C@@H]2O)C)C CBMYJHIOYJEBSB-JBDJBKRMSA-N HMDB00554;HMDB60437 18011;13831;2711;36713 InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12?,13-,14+,15+,16+,17+,18+,19+/m1/s1 C03852 CE2209 ANDROSTAN-3-ALPHA17-BETA-DIOL;CPD-13179 cpd02404 MNXM44379 Bis(glycerophospho)-glycerol Bis(glycerophospho)-glycerol C9H20O13P2 398 ModelSEED -2 1 0 null 0 -650.54 1.28549 18:2.19;23:14.46;15:15.39;13:13.53;4:1.59;11:14 11:-3.23;23:-3.22;13:-3.22;24:-2.89;15:-2.89 null null null OC[CH](COP(=O)(OC[CH](COP(=O)(OC[CH](CO)O)[O-])O)[O-])O RCBRFGAYXGRKBS-UHFFFAOYSA-L 3121 InChI=1S/C9H22O13P2/c10-1-7(12)3-19-23(15,16)21-5-9(14)6-22-24(17,18)20-4-8(13)2-11/h7-14H,1-6H2,(H,15,16)(H,17,18)/p-2 C03853 BISGLYCEROPHOSPHOGLYCEROL cpd02405 MNXM3945 Cholesteryl-beta-D-glucoside Cholesteryl-beta-D-glucoside C33H56O6 548 ModelSEED 0 1 0 null 0 -142.91 7.14169 39:15.2;32:12.65;37:14.6;38:13.54 32:-3.74;27:-5.64;23:-3.71;37:-3.51;38:-3.49;39:-2.9 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H](CCCC(C)C)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O FSMCJUNYLQOAIM-UQBZCTSOSA-N 17495;13984;23209;3664 InChI=1S/C33H56O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h9,19-20,22-31,34-37H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32+,33-/m1/s1 C03855 CPD-556 cpd02406 MNXM48439 D-Fructosyl-D-fructofuranose D-Fructosyl-D-fructofuranose C12H22O11 342 ModelSEED 0 1 0 null 0 -378.54 2.63543 21:11.05;22:12.79;8:13.33;5:10.45;23:14.4;11:14 23:-3.34;13:-2.9;8:-3.85;22:-3.85;11:-3.52;19:-3.52 null null null OC[C@H]1O[C@]([C@H]([C@@H]1O)O)(O)COC[C@H]1O[C@]([C@H]([C@@H]1O)O)(O)CO IDZUORIWVBRHPH-TWOHWVPZSA-N 4125 InChI=1S/C12H22O11/c13-1-5-7(15)10(18)12(20,22-5)4-21-2-6-8(16)9(17)11(19,3-14)23-6/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1 cpd02407 MNXM48501 D-Glucosyldihydrosphingosine D-Glucosyldihydrosphingosine C24H50NO7 464 ModelSEED 1 1 0 null 0 -216.92 2.15888 18:14.34;11:14.81;7:12.65;14:15.3;13:13.51 16:9.18;7:-3.74;11:-3.51;13:-3.49;18:-2.96;14:-2.9 null null null CCCCCCCCCCCCCCC[CH]([CH](CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)[NH3+])O FIFSBOWKHSUGDL-QXOUKQTJSA-O 27423;21011;4175 InChI=1S/C24H49NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h18-24,26-30H,2-17,25H2,1H3/p+1/t18?,19?,20-,21-,22+,23-,24-/m1/s1 C03858 cpd02408 MNXM4563 Deaminohydroxyblasticidin S Deaminohydroxyblasticidin S C17H26N7O6 424 ModelSEED 1 1 0 null 0 -146.03 2.92331 9:9.46;18:15.07;15:3.23 18:-3.47;9:-5.7;28:8.52;29:12.2;24:-2.05;3:-4.06 null null null [NH3+][CH](CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)[O-])n1ccc(=O)[nH]c1=O)CC[N+](=C(N)N)C REIIQZAQCCFGIJ-LBLJTAPMSA-O 16251;14106;23568;4341;57697 InChI=1S/C17H25N7O6/c1-23(16(19)20)6-4-9(18)8-12(26)21-10-2-3-13(30-14(10)15(27)28)24-7-5-11(25)22-17(24)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,19,20)(H,21,26)(H,27,28)(H,22,25,29)/p+1/t9?,10-,13+,14-/m0/s1 C03860 DEAMINOHYDROXYBLASTICIDIN-S cpd02409 MNXM4568 Dibenzo[1,4]dioxin-2,3-dione Dibenzo[1,4]dioxin-2,3-dione C12H6O4 214 ModelSEED 0 1 0 null 0 -55.28 3.05782 4:14.44 3:-9.01 null null null O=c1cc2oc3ccccc3oc2cc1=O OEZWQQMRIGCJRU-UHFFFAOYSA-N 17036;14138;23679;4498 InChI=1S/C12H6O4/c13-7-5-11-12(6-8(7)14)16-10-4-2-1-3-9(10)15-11/h1-6H C03861 CPD-324 cpd02410 MNXM4583 Ethyl (R)-3-hydroxyhexanoate Ethyl (R)-3-hydroxyhexanoate C8H16O3 160 ModelSEED 0 1 0 null 0 -112.54 0.623085 4:15.11 4:-2.75;8:-7.06 null null null CCC[C@H](CC(=O)OCC)O LYRIITRHDCNUHV-SSDOTTSWSA-N 16641;14225;23986;4890 InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3/t7-/m1/s1 C03864 ETHYL-R-3-HYDROXYHEXANOATE cpd02411 MNXM4584 Ethyl (S)-3-hydroxyhexanoate Ethyl (S)-3-hydroxyhexanoate C8H16O3 160 ModelSEED 0 1 0 null 0 -112.54 0.623085 4:15.11 4:-2.75;8:-7.06 null null null CCC[C@@H](CC(=O)OCC)O LYRIITRHDCNUHV-ZETCQYMHSA-N 16036;14226;23987;4891 InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3/t7-/m0/s1 C03865 ETHYL-S-3-HYDROXYHEXANOATE cpd02412 MNXM162840 Indole-3-acetyl-myo-inositol Indole-3-acetyl-myo-inositol C16H19NO7 337 ModelSEED 0 1 0 null 0 -194.49 2.16184 18:13.31;24:14.71;7:16.15;23:15.4;20:12.7;22:13.96 18:-3.5;20:-3.5;22:-3.49;24:-3.49;23:-3.49;13:-7.05 null null null O=C(Cc1c[nH]c2c1cccc2)O[C@@H]1[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O XUACNUJFOIKYPQ-HUSLANRSSA-N InChI=1S/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2/t11-,12-,13+,14+,15-,16+ C03868 cpd02413 MNXM12887 Isoorientin 2''-O-rhamnoside Isoorientin 2''-O-rhamnoside C27H29O15 593 ModelSEED -1 1 0 null 0 -435.83 4.51263 8:12.63;30:11.73;22:10.79;31:8.34;24:6.84;38:13.23 8:-3.74;4:-3.51;38:-3.5;41:-3.49;31:-6.32;22:-3.93 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[CH]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1c(=[O+])cc2c(c1[O-])c([O-])cc(o2)c1ccc(c(c1)O)O IUYFTHKQEWZTHY-LQQQXCKLSA-M 28596;24906;6035 InChI=1S/C27H30O15/c1-8-19(33)22(36)24(38)27(39-8)42-26-23(37)20(34)16(7-28)41-25(26)18-13(32)6-15-17(21(18)35)12(31)5-14(40-15)9-2-3-10(29)11(30)4-9/h2-6,8,16,19-20,22-30,32-38H,7H2,1H3/p-1/t8-,16+,19-,20+,22+,23-,24+,25-,26+,27?/m0/s1 C03870 CPD-9587 cpd02414 MNXM1873 L-2-Amino-6-oxopimelate L-2-Amino-6-oxopimelate C7H10NO5 188 ModelSEED -1 1 0 null 0 -188.45 0.496364 12:3.24;5:1.77 11:-9.66;4:9.33 null null null [NH3+][C@H](C(=O)[O-])CCCC(=O)C(=O)[O-] UKCSFKLWNHUBDY-BYPYZUCNSA-M 28245;13050;21193;21199;39757;6159;58556 InChI=1S/C7H11NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/p-1/t4-/m0/s1 C03871 L-ALPHA-AMINO-EPSILON-KETO-PIMELATE cpd02415 MNXM114273 Serine phosphoethanolamine Serine phosphoethanolamine C5H13N2O6P 228 ModelSEED 0 1 0 null 0 -319.66 0.671281 4:1.63;13:2.37 11:8.53;12:9.34 null null null [O-]P(=O)(OCC[NH3+])OC[C@H]([NH3+])C(=O)[O-] UQDJGEHQDNVPGU-BYPYZUCNSA-N HMDB31950 15916;15082;9117;16542;13169;21391;6303;57565;57804 InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/t4-/m0/s1 C03872 CPD-480;CPD-538 cpd02416 MNXM2138 N-Acetyl-beta-D-glucosamine N-Acetyl-beta-D-glucosamine C8H15NO6 221 ModelSEED 0 1 0 null 0 -212.63 1.63473 4:15.78;6:14.38;11:13.26;15:14.97;8:11.94 4:-4.16;11:-3.49;15:-2.9;6:-3.38;8:-4.13;7:-4.06 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C OVRNDRQMDRJTHS-FMDGEEDCSA-N HMDB00803 28009;21579;44166;7140;7169 InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 C03878 N-ACETYL-D-GLUCOSAMINE cpd02417 MNXM4784 Piperine Piperine C17H19NO3 285 ModelSEED 0 1 0 null 0 0.57 3.07165 15:0.16;4:-9.22;6:-7.03 null null null O=C(N1CCCCC1)/C=C/C=C/c1ccc2c(c1)OCO2 MXXWOMGUGJBKIW-YPCIICBESA-N HMDB29377 28821;12539;21491;7348;93043 InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ C03882 N-EE-PIPEROYL-PIPERIDINE cpd02418 MNXM6339 Ngamma-Monomethyl-L-arginine Ngamma-Monomethyl-L-arginine C7H17N4O2 189 ModelSEED 1 1 0 null 0 -68.96 1.77213 7:2.48 11:-9.96;5:9.12;9:-0.35;12:12.64 null null null CNC(=[NH2+])NCCC[C@@H](C(=O)[O-])[NH3+] NTNWOCRCBQPEKQ-YFKPBYRVSA-O HMDB29416 114953;124959;28229;21921;25685;7547;60257;67015 InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/p+1/t5-/m0/s1 C03884 N-METHYLARGININE cpd02419 MNXM2847 3no4hyben Nonaprenyl-4-hydroxybenzoate C52H77O3 749 ModelSEED -1 1 0 null 0 157.03 4.65831 55:4.35;52:9.48 52:-6.11 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/Cc1cc(ccc1O)C(=O)[O-])/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C YKKKMRBEPIZPBH-XWEAJCOCSA-M 18162;14665;25583;7618;84501;84502 InChI=1S/C52H78O3/c1-40(2)19-11-20-41(3)21-12-22-42(4)23-13-24-43(5)25-14-26-44(6)27-15-28-45(7)29-16-30-46(8)31-17-32-47(9)33-18-34-48(10)35-36-49-39-50(52(54)55)37-38-51(49)53/h19,21,23,25,27,29,31,33,35,37-39,53H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,54,55)/p-1/b41-21+,42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+ C03885 NONAPRENYL-4-HYDROXYBENZOATE cpd02420 MNXM4071 Oxidized Cypridina luciferin Oxidized Cypridina luciferin C21H28N7O 394 ModelSEED 1 1 0 null 0 85.3 3.11935 4:10.75;22:14.69 27:11.93;6:-3.83;4:-2.21;18:0.17;2:-0.79 null null null CC[C@@H](C(=O)Nc1ncc(nc1CCCNC(=[NH2+])N)c1c[nH]c2c1cccc2)C PSYJEEMZZIZTSR-ZDUSSCGKSA-O 17216;14709;25742;7827;58059 InChI=1S/C21H27N7O/c1-3-13(2)20(29)28-19-17(9-6-10-24-21(22)23)27-18(12-26-19)15-11-25-16-8-5-4-7-14(15)16/h4-5,7-8,11-13,25H,3,6,9-10H2,1-2H3,(H4,22,23,24)(H,26,28,29)/p+1/t13-/m0/s1 C03887 OXIDIZED-CYPRIDINA-LUCIFERIN cpd02421 MNXM3682 Oxidized Watasenia luciferin Oxidized Watasenia luciferin C25H19N3O9S2 569 ModelSEED -2 1 0 null 0 -192.17 3.30821 34:-2.55;38:-1.98;4:10.74 4:-2.23;2:-3.35;6:-0.13 null null null O=C(Nc1ncc(nc1Cc1ccccc1)c1ccc(cc1)OS(=O)(=O)[O-])Cc1ccc(cc1)OS(=O)(=O)[O-] OIGFBCOUXJVZJQ-UHFFFAOYSA-L 16877;14713;25746;7831;57935 InChI=1S/C25H21N3O9S2/c29-24(15-18-6-10-20(11-7-18)36-38(30,31)32)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(13-9-19)37-39(33,34)35/h1-13,16H,14-15H2,(H,26,28,29)(H,30,31,32)(H,33,34,35)/p-2 C03888 OXIDIZED-WATASEMIA-LUCIFERIN cpd02422 MNXM163882 Palmitoylphosphatidylcholine Palmitoylphosphatidylcholine C25H49NO8PR 523 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)OC[CH](OC(=O)*)COP(=O)(OCC[N+](C)(C)C)[O-] 7901 C03889 cpd02423 MNXM3815 Propane-1,2-diol 1-phosphate Propane-1,2-diol 1-phosphate C3H8O5P 155 ModelSEED -1 1 0 null 0 -292.45 0.290096 4:6.77;9:15.05;3:1.78 9:-2.79 null null null C[CH](COP(=O)([O-])[O-])O PDKDLYHHQBVFJL-UHFFFAOYSA-L 18025;14900;26283;8470;58352 InChI=1S/C3H9O5P/c1-3(4)2-8-9(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/p-2 C03894 12-PROPANEDIOL-1-PHOSPHATE cpd02424 MNXM4093 Quercetin 3,3',7-trissulfate Quercetin 3,3',7-trissulfate C15H7O16S3 539 ModelSEED -3 1 0 null 0 -529.28 3.27177 22:-3.28;3:-2.26;28:9.73;29:9.07;32:-2.77 16:-8.71;28:-3.86;29:-4.87 null null null Oc1ccc(cc1OS(=O)(=O)[O-])c1oc2cc(cc(c2c(=O)c1OS(=O)(=O)[O-])O)OS(=O)(=O)[O-] WWSKELVNYRIPTL-UHFFFAOYSA-J 16557;14992;26473;8697;57813;77984 InChI=1S/C15H10O16S3/c16-8-2-1-6(3-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-4 C03897 QUERCETIN-337-TRISSULFATE cpd02425 MNXM723001 Quercetin 3,4',7-trissulfate Quercetin 3,4',7-trissulfate C15H7O16S3 539 ModelSEED -3 1 0 null 0 -529.28 3.27177 21:9.94;24:9.33;17:-3.26;32:-2.77;29:-2.29 11:-8.71;24:-3.86;21:-4.45 null null null Oc1cc(ccc1OS(=O)(=O)[O-])c1oc2cc(cc(c2c(=O)c1OS(=O)(=O)[O-])O)OS(=O)(=O)[O-] OHGDJKUWKHBWFH-UHFFFAOYSA-J 28167;26475;8699 InChI=1S/C15H10O16S3/c16-8-3-6(1-2-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-4 C03898 CPD-10893 cpd02426 MNXM4812 S-(4-Bromophenyl)-L-cysteine S-(4-Bromophenyl)-L-cysteine C9H10BrNO2S 276 ModelSEED 0 1 0 null 0 -37.76 1.71218 5:1.74 4:9.08 null null null [NH3+][C@H](C(=O)[O-])CSc1ccc(cc1)Br JULKRQGCYVMHSB-QMMMGPOBSA-N 17736;12734;22015;8933;58257 InChI=1S/C9H10BrNO2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1 C03900 S-4-BROMOPHENYL-L-CYSTEINE cpd02427 MNXM2566 Thiomorpholine 3-carboxylate Thiomorpholine 3-carboxylate C5H8NO2S 146 ModelSEED -1 1 0 null 0 -61.82 1.17878 7:1.82 3:9.39 null null null [O-]C(=O)[CH]1CSCC[NH2+]1 JOKIQGQOKXGHDV-UHFFFAOYSA-N HMDB59611 15237;17195;9559;58047 InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8) C03901 THIOMORPHOLINE-3-CARBOXYLATE cpd02428 MNXM2808 beta-L-Arabinose 1-phosphate beta-L-Arabinose 1-phosphate C5H9O8P 229 ModelSEED -2 1 0 null 0 -392.56 1.33764 4:6.52;14:13.75;3:1.48;10:12.7;13:15.02 10:-3.74;13:-3.51;14:-3.37;8:-3.93 null null null O[C@H]1CO[C@@H]([C@@H]([C@H]1O)O)OP(=O)([O-])[O-] ILXHFXFPPZGENN-QMKXCQHVSA-L HMDB12195 15807;10421;12386;22817;57521 InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4+,5+/m0/s1 C03906 B_ara1p CPD-1825 cpd02430 MNXM4165 (24R,28R)-Fucosterol epoxide (24R,28R)-Fucosterol epoxide C29H48O2 428 ModelSEED 0 1 0 null 0 0.11 7.16806 24:18.2 31:-3.27;24:-1.39 null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@@]2(O[C@@H]2C)C(C)C)C)C)C1)C XUBCLKHKJZCPFZ-UMKPQZCOSA-N 15577;10853;177;18575 InChI=1S/C29H48O2/c1-18(2)29(20(4)31-29)16-11-19(3)24-9-10-25-23-8-7-21-17-22(30)12-14-27(21,5)26(23)13-15-28(24,25)6/h7,18-20,22-26,30H,8-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-,29-/m1/s1 C03910 CPD-51 cpd02431 MNXM1617 1pyr5c 1-Pyrroline-5-carboxylate C5H6NO2 112 ModelSEED -1 1 0 null 0 -59.27 0.846195 7:19.87;5:1.82 4:6.07 null null null [O-]C(=O)[C@@H]1CCC=N1 DWAKNKKXGALPNW-UHFFFAOYSA-M HMDB01301;HMDB02240 113590;35305 1372;15893;11297;11689;19095;19873;26458;29066;17388;12409;18727;371 InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1 C03912;C04322 1pyr5c L-DELTA1-PYRROLINE_5-CARBOXYLATE cpd02432 MNXM165365 (S)-beta-Methylindolepyruvate (S)-beta-Methylindolepyruvate C12H10NO3 216 ModelSEED -1 1 0 null 0 -49.96 1.58895 5:19.52;15:3.55;7:15.93 2:-8.16 null null null [O-]C(=O)C(=O)[C@H](c1c[nH]c2c1cccc2)C VSANSNPZLCXLRK-ZETCQYMHSA-M 16083;12415;18771;18772;443;57633 InChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/p-1/t7-/m0/s1 cpd02434 MNXM165497 1-Oleoylglycerophosphocholine 1-Oleoylglycerophosphocholine C26H52NO7P 521 ModelSEED 0 1 0 null 0 -244.16 2.65634 9:1.86;5:14.04 14:-7.04;5:-3.23 null null null CCCCCCCC/C=C\CCCCCCCC(=O)OC[CH](COP(=O)(OCC[N+](C)(C)C)[O-])O YAMUFBLWGFFICM-SEYXRHQNSA-N InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/b13-12- C03916 cpd02435 MNXM623 Androstanolone Androstanolone C19H30O2 290 ModelSEED 0 1 0 null 0 -42.82 7.18123 19:19.38 19:-0.88;21:-7.35 null null null O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C NVKAWKQGWWIWPM-ABEVXSGRSA-N HMDB02961 469662 16330;11341;11342;19175;41876;793 InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1 C03917 17-BETA-HYDROXY-5ALPHA-ANDROSTAN-3-O cpd02436 MNXM2464 2,4-Dichloro-cis,cis-muconate 2,4-Dichloro-cis,cis-muconate C6H2Cl2O4 208 ModelSEED -2 1 0 null 0 -131.88 1.42225 9:3.81;11:2.96 null null null [O-]C(=O)/C=C(\C=C(/C(=O)[O-])\Cl)/Cl FHXOPKKNGKBBKG-DXLKSGPOSA-L 11438;17365;19346;906 InChI=1S/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b3-2+,4-1+ C03918 CPD-10632 cpd02437 MNXM14134 2,4-Dioxotetrahydropyrimidine 2,4-Dioxotetrahydropyrimidine C4H6N2O2 114 ModelSEED 0 1 0 null 0 -70.08 1.48378 1:11.43;6:18.6 1:-5.61;6:-0.59 null null null null cpd02438 MNXM671 mcom Methyl CoM C3H7O3S2 155 ModelSEED -1 1 0 null 0 -115.393 1.0649 4:-1 null null null CSCCS(=O)(=O)[O-] FGMRHOCVEPGURB-UHFFFAOYSA-M 17827;11478;19421;975;58286 InChI=1S/C3H8O3S2/c1-7-2-3-8(4,5)6/h2-3H2,1H3,(H,4,5,6)/p-1 C03920 mcom Me-CoM cpd02439 MNXM2923 2-Dehydro-3-deoxy-D-glucarate 2-Dehydro-3-deoxy-D-glucarate C6H6O7 190 ModelSEED -2 1 0 null 0 -263.36 0.529171 10:13.32;13:14.91;8:3.34;1:2.5;4:15.61 13:-3.2;12:-9.71;10:-4.06 null null null O[C@@H]([C@H](CC(=O)C(=O)[O-])O)C(=O)[O-] QUURPCHWPQNNGL-OKKQSCSOSA-L 17305;1058;11549;19529;58098 InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4-/m0/s1 C03921 2-KETO-3-DEOXY-D-GLUCARATE cpd02440 MNXM2932 3,5-Dibromo-4-hydroxybenzoate 3,5-Dibromo-4-hydroxybenzoate C7H2Br2O3 294 ModelSEED -2 1 0 null 0 -74.79 2.99012 12:6.96;7:4.1 12:-7.5 null null null [O-]C(=O)c1cc(Br)c(c(c1)Br)[O-] PHWAJJWKNLWZGJ-UHFFFAOYSA-L 1395;27544;11705;19897;57274 InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-2 C03925 35-DIBROMO-4-HYDROXY-BENZOATE cpd02441 MNXM3482 3ddgc 3-Dehydro-2-deoxy-D-gluconate C6H9O6 177 ModelSEED -1 1 0 null 0 -222.6 0.558638 12:15.95;10:3.75;3:16.94;9:14.49;6:12.16 6:-3.8;4:-8.19;12:-2.9;9:-3.38 null null null [O-]C(=O)CC(=O)[C@@H]([C@@H](CO)O)O CNLFCQPCBQQMHK-XINAWCOVSA-M 16622;11774;1481;19990;57839 InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h4,6-7,9,12H,1-2H2,(H,10,11)/p-1/t4-,6+/m1/s1 C03926 3ddgc DE-O-K-GLUCONATE cpd02442 MNXM722775 3-Hydroxy-4H-pyrid-4-one 3-Hydroxy-4H-pyrid-4-one C5H5NO2 111 ModelSEED 0 1 0 null 0 -31.44 1.23217 8:12.32;6:7.84 4:-6.28;8:-0.67;6:-5.92 null null null null ZCUUVWCJGRQCMZ-UHFFFAOYSA-N 28630;11818;1511;20031;20048;29082;29053;11700;1389;19893 InChI=1S/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7) C02932;C03927 3-HYDROXY-4H-PYRID-4-ONE;DIHYDROXYPIRIDIN-CPD cpd02443 MNXM36786 3-Phosphoglycerol-glutathione 3-Phosphoglycerol-glutathione C13H23N3O11PS 460 ModelSEED -1 1 0 null 0 -500.334 1.68451 8:9.96;15:2.96;24:13.98;28:6.63;2:14.86;27:1.75 6:-4.44;24:-3.23;18:7.33;8:-9.63;2:-4.33 null null null SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)OC[CH](COP(=O)([O-])[O-])O)[NH3+] CKTQNSWWNVYDSI-NPPUSCPJSA-L 28656;1660;20190 InChI=1S/C13H24N3O11PS/c14-8(13(22)26-4-7(17)5-27-28(23,24)25)1-2-10(18)16-9(6-29)12(21)15-3-11(19)20/h7-9,17,29H,1-6,14H2,(H,15,21)(H,16,18)(H,19,20)(H2,23,24,25)/p-2/t7?,8-,9-/m0/s1 C03928 cpd02444 MNXM36812 3-tert-Butyl-5-methylcatechol 3-tert-Butyl-5-methylcatechol C11H16O2 180 ModelSEED 0 1 0 null 0 -52.82 1.41087 6:13.44;12:9.02 12:-6.29;6:-5.8 null null null Cc1cc(O)c(c(c1)C(C)(C)C)O YKYXORJDSTUCTN-UHFFFAOYSA-N 27472;1682;20203 InChI=1S/C11H16O2/c1-7-5-8(11(2,3)4)10(13)9(12)6-7/h5-6,12-13H,1-4H3 C03929 cpd02445 MNXM3855 3alpha-Hydroxyglycyrrhetinate 3alpha-Hydroxyglycyrrhetinate C30H45O4 469 ModelSEED -1 1 0 null 0 -116.6 12.6366 11:19.85;33:4.44;26:19.49 26:-0.84;12:-5.1 null null null O=C1C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@H](C([C@@H]1CC2)(C)C)O)C)C)C(=O)[O-] MPDGHEJMBKOTSU-GBWCSKBLSA-M 16317;11906;1714;19958;57729 InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21-,22+,23+,26+,27-,28-,29+,30+/m0/s1 C03930 3-ALPHA-HYDROXYGLYCYRRHETINATE cpd02446 MNXM1897 5-Dehydro-2-deoxy-D-gluconate 5-Dehydro-2-deoxy-D-gluconate C6H9O6 177 ModelSEED -1 1 0 null 0 -222.6 0.558638 2:19.1;4:15.21;6:14.28;12:12.22;10:3.82 9:-8.53;12:-3.23;6:-3.8;4:-3.19 null null null OCC(=O)[CH]([CH](CC(=O)[O-])O)O UCYNJPYWOSFBAT-CVYQJGLWSA-M 16669;12115;2047;20560;27972;1074;19550 InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3,6-8,12H,1-2H2,(H,10,11)/p-1/t3-,6+/m1/s1 C06892 d5kg CPD-827 cpd02447 MNXM3881 6beta-Hydroxyestradiol-17beta 6beta-Hydroxyestradiol-17beta C18H24O3 288 ModelSEED 0 1 0 null 0 -63.38 4.27344 16:14.52;21:9.62;19:19.38 16:-3.07;19:-0.88;21:-5.94 null null null Oc1ccc2c(c1)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C QZZRQURPSRWTLG-UXCAXZQLSA-N 16784;12238;20762;2242 InChI=1S/C18H24O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,19-21H,4-7,9H2,1H3/t12-,13-,15+,16-,17+,18+/m1/s1 C03935 CPD-1077 cpd02448 MNXM1447 2,4-Diaminopentanoate 2,4-Diaminopentanoate C5H13N2O2 133 ModelSEED 1 1 0 null 0 -87.47 0.528404 6:2.64 4:8.28;9:10.45 null null null [O-]C(=O)[C@H]([NH3+])C[C@@H]([NH3+])C PCEJMSIIDXUDSN-IUYQGCFVSA-O 15601;10863;12897;21103;16594;11436;19343;4280;58697;58935;904 InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p+1/t3-,4+/m0/s1 C03943 24DINH2-PENTANOATE cpd02449 MNXM8542 Dihydromethylsterigmatocystin Dihydromethylsterigmatocystin C18H14O7 342 ModelSEED 0 1 0 null 0 -165.03 4.98786 25:10.3;18:8.92 16:-8.29;18:-5.43;19:-3.76;11:-9.21;14:-6.9;25:-3.77 null null null COc1cc2O[C@@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1OC)CCO3 WSBZDTWHZJNGKQ-ZRNGKTOUSA-N HMDB30591 72678 InChI=1S/C19H16O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-5,8-9,19H,6-7H2,1-2H3/t9-,19+/m0/s1 C03944 CPD-4588 cpd02450 MNXM1377 Flavonol 3-O-D-glucoside Flavonol 3-O-D-glucoside C21H20O8 400 ModelSEED 0 1 0 null 0 -186.34 3.01155 29:15.2;28:13.53;24:12.65;27:14.6 24:-3.74;27:-3.51;28:-3.49;17:-4.11;6:-8.19;29:-2.9 null null null OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)cccc3)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O 16816;13640;14264;14265;15921;24046;24051;5080;5085 C03946 cpd02451 MNXM4001 Glycerol 1,2-cyclic phosphate Glycerol 1,2-cyclic phosphate C3H6O5P 153 ModelSEED -1 1 0 null 0 -258.46 1.36408 7:14.78;8:1.84 7:-2.91 null null null [O-]P1(=O)O[CH](CO1)CO PXLGNXWMKNZOAA-UHFFFAOYSA-M 16597;14335;24352;5449;57831 InChI=1S/C3H7O5P/c4-1-3-2-7-9(5,6)8-3/h3-4H,1-2H2,(H,5,6)/p-1 C03947 CPD-540 cpd02452 MNXM63768 Glycolyl-D-mannosaminolactone Glycolyl-D-mannosaminolactone C8H13NO7 235 ModelSEED 0 1 0 null 0 -246.6 1.43856 4:15.39;11:13.68;15:13.03;6:14.35;16:14.85 15:-3.34;11:-3.49;16:-2.91;6:-3.41;8:-7.3;4:-5.23 null null null OCC(=O)N[C@@H]1C(=O)O[C@@H]([C@H]([C@@H]1O)O)CO HGKMWYVYIMDKCV-VYNVVFCLSA-N 27828;21724;7290 InChI=1S/C8H13NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-7,10-11,13-14H,1-2H2,(H,9,12)/t3-,5+,6-,7-/m1/s1 C03948 cpd02453 MNXM3050 Luteolin 7-O-glucoside Luteolin 7-O-glucoside C21H20O11 448 ModelSEED 0 1 0 null 0 -306 3.24163 26:11.69;10:9.92;32:8.31;25:12.69;29:14.59;30:13.54 25:-3.74;29:-3.51;10:-3.83;30:-3.49;32:-6.32;31:-2.9 null null null OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O PEFNSGRTCBGNAN-QNDFHXLGSA-M HMDB35588 27994;12251;20779;25089;29061;6582;77791 InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/p-1/t16-,18-,19+,20-,21-/m1/s1 C03951 LUTEOLIN-7-O-BETA-D-GLUCOSIDE cpd02454 MNXM63555 N-Acetylglucosamine 4-sulfate N-Acetylglucosamine 4-sulfate C8H14NO9S 300 ModelSEED -1 1 0 null 0 -327.13 1.74597 13:-1.85;8:13.64;16:11.95;12:15.15;11:14.57 12:-4.16;8:-3.4;11:-2.9;16:-4.13;5:-4.06 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1OS(=O)(=O)[O-])O)NC(=O)C 28448;21608;7202 C03953 cpd02455 MNXM1437 N-Hydroxy-2-acetamidofluorene N-Hydroxy-2-acetamidofluorene C15H13NO2 239 ModelSEED 0 1 0 null 0 8.27 2.91943 16:8.72;7:16.8 16:-5.55;14:-1.59 null null null CC(=O)N(c1ccc2c(c1)Cc1c2cccc1)O SOKUIEGXJHVFDV-UHFFFAOYSA-N 176566 17931;12511;12599;21734;7294 InChI=1S/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3 C03954 N-HYDROXY-2-ACETAMIDOFLUORENE cpd02456 MNXM2135 N6-Acetyl-N6-hydroxylysine N6-Acetyl-N6-hydroxylysine C8H16N2O4 204 ModelSEED 0 1 0 null 0 -141.24 1.29551 6:2.24;12:8.38 4:9.56;12:-5.68;10:-0.47 null null null [NH3+][C@H](C(=O)[O-])CCCCN(C(=O)C)O YXKGOSZASIKYPU-ZETCQYMHSA-N 17374;12663;12664;21877;7411;58122 InChI=1S/C8H16N2O4/c1-6(11)10(14)5-3-2-4-7(9)8(12)13/h7,14H,2-5,9H2,1H3,(H,12,13)/t7-/m0/s1 C03955 CPD-961 cpd02457 MNXM21371 TRH TRH C16H22N6O4 362 ModelSEED 0 1 0 null 0 -62.38 2.61947 18:15.06;3:14.11;10:12.85;24:15.63 8:6.74;18:-4.56;3:-4.12;24:-0.77;14:-5.12 null null null O=C1CC[C@H](N1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1nc[nH]c1 XNSAINXGIQZQOO-SRVKXCTJSA-N HMDB60080 35940;8584;9585 InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1 C03958 C03958 cpd02458 MNXM2445 erythro-3-Hydroxy-L-aspartate erythro-3-Hydroxy-L-aspartate C4H6NO5 148 ModelSEED -1 1 0 null 0 -203.79 0.444086 6:13.75;9:3.36;7:2.57 4:9.08;6:-3.99 null null null [O-]C(=O)[C@H]([C@H](C(=O)[O-])O)[NH3+] YYLQUHNPNCGKJQ-NHYDCYSISA-M 17576;10557;21287;676808;33196;12818;12819;21283;48424;58196 InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2+/m0/s1 C03961 CPD-655 cpd02459 MNXM4150 (-)-Menthyl O-beta-D-glucoside (-)-Menthyl O-beta-D-glucoside C16H30O6 318 ModelSEED 0 1 0 null 0 -181.79 2.21522 22:15.2;17:12.65;20:14.6;21:13.54 17:-3.74;12:-5.64;3:-3.71;20:-3.51;21:-3.49;22:-2.9 null null null OC[C@H]1O[C@@H](O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@@H]([C@H]([C@@H]1O)O)O GZSDZJZIZBGBON-NZZARTGWSA-N HMDB32368 15411;103;10781;18495 InChI=1S/C16H30O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h8-20H,4-7H2,1-3H3/t9-,10+,11-,12-,13-,14+,15-,16-/m1/s1 C03962 CPD-1910 cpd02460 MNXM3741 Sarsasapogenin Sarsasapogenin C27H44O3 416 ModelSEED 0 1 0 null 0 -75.87 10.7581 30:18.3 5:-3.59;30:-1.35;3:-5.51 null null null C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C GMBQZIIUCVWOCD-WWASVFFGSA-N HMDB30024 15578;10854;178;18537 InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 C03963 CPD-1946 cpd02461 MNXM988 (R)-3-(4-Hydroxyphenyl)lactate (R)-3-(4-Hydroxyphenyl)lactate C9H9O4 181 ModelSEED -1 1 0 null 0 -125.78 0.906335 13:9.5;5:3.58;4:14.22 4:-3.72;13:-5.96 null null null O[C@@H](C(=O)[O-])Cc1ccc(cc1)O JVGVDSSUAVXRDY-MRVPVSSYSA-M 10980;16003;18660;319 InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/p-1/t8-/m1/s1 C03964 CPD-2222 cpd02462 MNXM35499 (S)-20-Hydroxypregn-4-en-3-one (S)-20-Hydroxypregn-4-en-3-one C21H32O2 316 ModelSEED 0 1 0 null 0 -23.56 6.87788 23:19 21:-4.82;23:-1.05 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[CH](O)C)C)C RWBRUCCWZPSBFC-HWSYHKBZSA-N 36728 InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13?,16-,17+,18-,19-,20-,21+/m0/s1 cpd02463 MNXM32712 1-Aminocyclopentanecarboxylate 1-Aminocyclopentanecarboxylate C6H11NO2 129 ModelSEED 0 1 0 null 0 -69.46 1.09694 6:2.48 5:9.83 null null null [O-]C(=O)C1([NH3+])CCCC1 NILQLFBWTXNUOE-UHFFFAOYSA-N HMDB62225 40547 InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9) C03969 CPD-19526 cpd02464 MNXM3771 1F-alpha-D-Galactosylraffinose 1F-alpha-D-Galactosylraffinose C24H42O21 666 ModelSEED 0 1 0 null 0 -694.61 5.75441 38:13.69;17:12.84;21:13.19;30:12.07;9:12.5;14:14.05 38:-3.74;30:-3.74;35:-3.51;21:-3.51;43:-3.51;14:-3.52 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO[C@H]4O[C@H](CO)[C@@H]([C@@H]([C@H]4O)O)O)O[C@@H]([C@H]([C@@H]3O)O)CO)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O BNOGJEJAYILSFT-XNSRJBNMSA-N 27603;11370;19201;6588;815 InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-4-9-12(30)16(34)19(37)23(43-9)45-24(20(38)13(31)8(3-27)44-24)5-40-22-18(36)15(33)11(29)7(2-26)42-22/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 C08242 CPD-12462 cpd02465 MNXM480 thdp tetrahydrodipicolinate C7H7NO4 169 ModelSEED -2 1 0 null 0 -138.97 1.20082 7:3.28;11:4.03 2:-1.99 null null null [O-]C(=O)[C@@H]1CCCC(=N1)C(=O)[O-] CXMBCXQHOXUCEO-BYPYZUCNSA-L HMDB12289 11408;16845;13042;18055;21189;6152;32976;864 InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/p-2/t4-/m0/s1 C03972 thdp DELTA1-PIPERIDEINE-2-6-DICARBOXYLATE cpd02466 MNXM723321 Isoxanthopterin Isoxanthopterin C6H5N5O2 179 ModelSEED 0 1 0 null 0 -17.07 2.67668 4:7.43;9:11.29 3:3.21;4:-5.78;6:-2.87;12:-9.02;9:-4.28 null null null O=c1cnc2c(n1)[nH+]c([nH]c2[O-])N GLKCOBIIZKYKFN-UHFFFAOYSA-N HMDB00704 16713;1000;11508;19453 InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13) C03975 2-AMINO-47-DIHYDROXYPTERIDINE;CPD-16488;CPD-19402 cpd02467 MNXM2319 2-Dehydro-3-deoxy-L-rhamnonate 2-Dehydro-3-deoxy-L-rhamnonate C6H9O5 161 ModelSEED -1 1 0 null 0 -183.91 0.504916 10:3.06;3:15.03;4:14.07;6:15.91 6:-2.95;4:-3.13;9:-9.71 null null null [O-]C(=O)C(=O)C[C@H]([C@@H](O)C)O FRIWJYNKZPJVRL-IUYQGCFVSA-M 18078;1064;11558;19537;58371 InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4+/m0/s1 C03979 DEHYDRO-3-DEOXY-L-RHAMNONATE cpd02468 MNXM35035 2-Deoxystreptamine 4-phosphate 2-Deoxystreptamine 4-phosphate C6H16N2O6P 243 ModelSEED 1 1 0 null 0 -322.12 1.21238 12:1.71;13:6.65;11:14.67;6:13.29 15:9.55;11:-3.33;6:-3.49;8:7.66 null null null O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H]([NH3+])C[C@H]([C@@H]1O)[NH3+] UBXDUQZBZKTGSW-FPRJBGLDSA-N 1088 InChI=1S/C6H15N2O6P/c7-2-1-3(8)6(5(10)4(2)9)14-15(11,12)13/h2-6,9-10H,1,7-8H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1 C03980 cpd02469 MNXM163366 enol-Oxaloacetate enol-Oxaloacetate C4H2O5 130 ModelSEED -2 1 0 null 0 -182.3 0.713695 8:3.9;6:2.9;4:11.59 4:-7.36 null null null [O-]C(=O)CC(=O)C(=O)[O-] UWYVPFMHMJIBHE-UPHRSURJSA-L 17479;12810;23910;28394;10547;1158;19638;23911;30798 InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/p-2/b2-1- C03981 ENOL-OXALOACETATE cpd02470 MNXM4295 2-Methylpropanal O-methyloxime 2-Methylpropanal O-methyloxime C5H11NO 101 ModelSEED 0 1 0 null 0 -0.17 3.21574 3:5.41 null null null CO/N=C/C(C)C BWDHKWDASNPZLC-GQCTYLIASA-N 16616;11624;1209;19707;35961 InChI=1S/C5H11NO/c1-5(2)4-6-7-3/h4-5H,1-3H3/b6-4+ C03982 2-METHYLPROPANAL-O-METHYLOXIME cpd02471 MNXM1483 Linalool Linalool C10H18O 154 ModelSEED 0 1 0 null 0 6.08 0.853979 5:18.46 5:-1.29 null null null C=CC(CCC=C(C)C)(O)C CDOSHBSSFJOMGT-UHFFFAOYSA-N HMDB36100 17580;11712;1417;19917 InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3 C03985 Linalools cpd02472 MNXM4334 3-Hydroxy-4-methylanthranilate 3-Hydroxy-4-methylanthranilate C8H8NO3 166 ModelSEED -1 1 0 null 0 -90.1 1.36213 8:2.2;6:17.75;11:10.7 6:5.07;11:-6.06 null null null [O-]C(=O)c1ccc(c(c1N)O)C OYZONAXDAWHDMN-UHFFFAOYSA-M 16116;1527;36558;11816;20046 InChI=1S/C8H9NO3/c1-4-2-3-5(8(11)12)6(9)7(4)10/h2-3,10H,9H2,1H3,(H,11,12)/p-1 C03986 CPD-403 cpd02473 MNXM37492 3-Iodo-4-hydroxyphenylpyruvate 3-Iodo-4-hydroxyphenylpyruvate C9H6IO4 305 ModelSEED -1 1 0 null 0 -96.68 1.65909 13:2.55;9:16.44;6:8.37 12:-9.76;6:-6.47 null null null [O-]C(=O)C(=O)Cc1ccc(c(c1)I)O CDAHFUWPMGXLON-UHFFFAOYSA-M 28039;1561;20088;52989 InChI=1S/C9H7IO4/c10-6-3-5(1-2-7(6)11)4-8(12)9(13)14/h1-3,11H,4H2,(H,13,14)/p-1 C03987 cpd02474 MNXM8767 3F-alpha-D-Galactosylraffinose 3F-alpha-D-Galactosylraffinose C24H42O21 666 ModelSEED 0 1 0 null 0 -694.61 5.75441 12:13.31;20:12.63;40:12.97;30:14.06;24:12.2;32:13.66 40:-3.74;27:-3.51;30:-3.51;43:-3.51;32:-3.49;12:-3.52 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@@H]([C@H]([C@@H]3O[C@H]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O)O)O)O)CO)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O ZJTKROCMWYBRPX-DFMCVVGJSA-N 1683 InChI=1S/C24H42O21/c25-1-6-10(29)14(33)17(36)21(40-6)39-4-9-12(31)16(35)19(38)23(42-9)45-24(5-28)20(13(32)8(3-27)44-24)43-22-18(37)15(34)11(30)7(2-26)41-22/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22-,23-,24+/m1/s1 C03989 CPD-16418 cpd02475 MNXM886 LCA Lithocholate C24H39O3 375 ModelSEED -1 1 0 null 0 -86.31 7.1938 25:18.3;26:4.79 25:-1.36 null null null O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)[O-])C)C)C SMEROWZSTRWXGI-HVATVPOCSA-M HMDB00761 176655 16325;1711;20238;20239;29744;11905;20237;25066 InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 C03990 HC02191 CPD-7235 cpd02476 MNXM3859 4-(beta-D-Glucosyloxy)benzoate 4-(beta-D-Glucosyloxy)benzoate C13H15O8 299 ModelSEED -1 1 0 null 0 -251.01 1.78679 20:4.32;15:15.2;14:13.53;6:12.65;10:14.6 4:-8.53;6:-3.74;10:-3.51;14:-3.49;3:-4.11;15:-2.9 null null null OC[C@H]1O[C@@H](Oc2ccc(cc2)C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O XSSDYIMYZONMBL-BZNQNGANSA-M 11935;16741;1776;20294 InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/p-1/t8-,9-,10+,11-,13-/m1/s1 C03993 CPD-453 cpd02477 MNXM6865 4-Hydroxymethylphenylhydrazine 4-Hydroxymethylphenylhydrazine C7H10N2O 138 ModelSEED 0 1 0 null 0 6.28 1.05493 7:15.06 10:5.32;7:-2.77 null null null OCc1ccc(cc1)NN BBJOGQWGYPHPCA-UHFFFAOYSA-N 16131;12010;1871;20413 InChI=1S/C7H10N2O/c8-9-7-3-1-6(5-10)2-4-7/h1-4,9-10H,5,8H2 C03994 4-HYDROXYMETHYLPHENYLHYDRAZINE cpd02478 MNXM4694 p-Nitrophenyl-3-ketovalidamine p-Nitrophenyl-3-ketovalidamine C13H16N2O6 296 ModelSEED 0 1 0 null 0 10000000 10000000 17:12.67;5:19.41;19:13.56;7:14.48;21:15.53 18:-9.09;19:-3.57;21:-2.63;17:-3.67;7:-0.27 null null null OC[C@H]1C[C@H](Nc2ccc(cc2)N(=O)=O)[C@@H](C(=O)[C@@H]1O)O JYWZXKMMEIJNKK-IGCXTIMSSA-N 15984;12036;1916;20459 InChI=1S/C13H16N2O6/c16-6-7-5-10(12(18)13(19)11(7)17)14-8-1-3-9(4-2-8)15(20)21/h1-4,7,10-12,14,16-18H,5-6H2/t7-,10+,11-,12+/m1/s1 C03995 4-NITROPHENYL-3-KETOVALIDAMINE cpd02479 MNXM3869 5'-O-beta-D-Glucosylpyridoxine 5'-O-beta-D-Glucosylpyridoxine C14H21NO8 331 ModelSEED 0 1 0 null 0 -225.91 2.32893 23:15.34;11:14.87;22:13.52;21:14.41;18:12.65;10:8.6 18:-3.74;21:-3.51;22:-3.49;11:-3.03;23:-2.9;8:5.58 null null null OC[C@H]1O[C@@H](OCc2cnc(c(c2CO)O)C)[C@@H]([C@H]([C@@H]1O)O)O MDLTWTOQCHCLSZ-RGCYKPLRSA-N 17382;12054;1968;20490 InChI=1S/C14H21NO8/c1-6-10(18)8(3-16)7(2-15-6)5-22-14-13(21)12(20)11(19)9(4-17)23-14/h2,9,11-14,16-21H,3-5H2,1H3/t9-,11-,12+,13-,14-/m1/s1 C03996 CPD-455 cpd02480 MNXM2949 5-Hydroxymethyldeoxycytidylate 5-Hydroxymethyldeoxycytidylate C10H14N3O8P 336 ModelSEED -2 1 0 null 0 -342.18 1.88734 21:6.77;17:15.06;15:14.15;20:1.65 17:-2.8;15:-3.14;8:2.69;16:-8.01;5:-4.15 null null null OCc1cn([C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])[O-])O)c(=O)nc1N BTIWPBKNTZFNRI-XLPZGREQSA-L 16952;12138;20590;2078;57962 InChI=1S/C10H16N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2,6-8,14-15H,1,3-4H2,(H2,11,12,16)(H2,17,18,19)/p-2/t6-,7+,8+/m0/s1 C03997 DEOXY-HYDROXYMETHYLCYTIDINE-PHOSPHATE cpd02481 MNXM1314 7-Methylguanosine 5'-phosphate 7-Methylguanosine 5'-phosphate C11H16N5O8P 377 ModelSEED 0 1 0 null 0 -302.62 2.64421 24:6.77;13:8.77;23:1.52;18:12.87;20:14.27 15:-8.31;20:-3.51;18:-3.66;10:-4.07;4:2.13;13:-5.23 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1n1c[n+](c2c1nc(N)[nH]c2=O)C)COP(=O)([O-])[O-] AOKQNZVJJXPUQA-KQYNXXCUSA-M HMDB59612 430042 17825;12259;20795;2275;58285;74720 InChI=1S/C11H16N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H4-,12,13,14,19,20,21,22)/p-1/t4-,6-,7-,10-/m1/s1 C03998 7-METHYLGUANOSINE-5-PHOSPHATE cpd02482 MNXM3921 Benzyl 2-methyl-3-oxobutanoate Benzyl 2-methyl-3-oxobutanoate C12H14O3 206 ModelSEED 0 1 0 null 0 -72.7 0.944031 10:11.94 15:-7.91;11:-7.01 null null null C[CH](C(=O)OCc1ccccc1)C(=O)C OKNHVWOSKITDKX-UHFFFAOYSA-N 16079;13887;22741;3052 InChI=1S/C12H14O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3 C04000 BENZYL-2-METHYL-3-OXOBUTANOATE cpd02483 MNXM920 b124tc cis-Homoaconitate C7H5O6 185 ModelSEED -3 1 0 null 0 -220.66 0.765457 12:3.9;7:2.28;10:5.67 null null null [O-]C(=O)CC/C(=C/C(=O)[O-])/C(=O)[O-] BJYPZFUWWJSAKC-ARJAWSKDSA-K HMDB60320 17516;13920;22935;3226;58174 InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3- C04002 b124tc;hacon_C HOMO-CIS-ACONITATE cpd02484 MNXM540 mi3p-D Inositol 3-phosphate C6H11O9P 259 ModelSEED -2 1 0 null 0 -432.46 1.44976 15:13.98;10:13.32;3:1.72;14:12.72;4:6.72;16:14.74 10:-3.5;12:-3.5;16:-3.49;15:-3.49;14:-3.49 null null null O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O INAPMGSXUVUWAF-PTQMNWPWSA-L HMDB00213;HMDB06814 1629731 18169;11365;19196;814;58401 InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4-,5-,6-/m0/s1 C04006 mi3p__D 1-L-MYO-INOSITOL-1-P cpd02485 MNXM6134 Flavanone 7-O-glucoside Flavanone 7-O-glucoside C21H22O8 402 ModelSEED 0 1 0 null 0 -193.33 2.95335 29:15.28;9:14.3;27:14.78;28:13.5;24:12.64 24:-3.74;27:-3.51;28:-3.49;3:-6.83;19:-4.11;29:-2.9 null null null OC[C@H]1O[C@@H](Oc2ccc3c(c2)O[CH](CC3=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O HPMCYOSTTZQBAP-UZQFATADSA-N 13637;27590;24037;5071 InChI=1S/C21H22O8/c22-10-17-18(24)19(25)20(26)21(29-17)27-12-6-7-13-14(23)9-15(28-16(13)8-12)11-4-2-1-3-5-11/h1-8,15,17-22,24-26H,9-10H2/t15?,17-,18-,19+,20-,21-/m1/s1 C04007 FLAVANONE-7-O-GLUCOSIDES cpd02486 MNXM18217 Glycoprotein phospho-D-mannose Glycoprotein phospho-D-mannose C34H57N5O26P 982 ModelSEED -1 1 0 null 0 -955.43 6.58065 null null null *O[C@H]1O[C@H](COP(=O)([O-])[O-])[C@H]([C@@H]([C@@H]1O)O)O HCAJSENPKKZRLZ-RHHZGMGSSA-L InChI=1S/C34H58N5O26P/c1-9(43)36-12(30(35)54)4-17(46)39-31-18(37-10(2)44)21(48)27(13(5-40)59-31)63-32-19(38-11(3)45)22(49)28(14(6-41)60-32)64-34-26(53)24(51)29(15(7-42)61-34)65-33-25(52)23(50)20(47)16(62-33)8-58-66(55,56)57/h12-16,18-29,31-34,40-42,47-53H,4-8H2,1-3H3,(H2,35,54)(H,36,43)(H,37,44)(H,38,45)(H,39,46)(H2,55,56,57)/p-2/t12-,13+,14+,15+,16+,18+,19+,20+,21+,22+,23-,24+,25-,26-,27+,28+,29+,31?,32-,33-,34-/m0/s1 GLYCOPROTEIN-PHOSPHO-D-MANNOSE cpd02487 MNXM2699 N-Acetyl-4-O-acetylneuraminate N-Acetyl-4-O-acetylneuraminate C13H20NO10 350 ModelSEED -1 1 0 null 0 -363.85 1.57573 22:2.97;12:13.23;19:14.39;24:15.96;17:11.19;4:15.15 12:-3.49;4:-3.32;5:-4.35;24:-2.9;19:-3.36;17:-5.02 null null null OC[C@H]([C@H]([C@@H]1OC(O)(C[C@@H]([C@H]1NC(=O)C)OC(=O)C)C(=O)[O-])O)O LVBIMVQYUKOENY-XAGGSGLKSA-M HMDB00796 29006;12440;21495;58646;59449;32844;21496;7106 InChI=1S/C13H21NO10/c1-5(16)14-9-8(23-6(2)17)3-13(22,12(20)21)24-11(9)10(19)7(18)4-15/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/p-1/t7-,8+,9-,10-,11-,13+/m1/s1 C04015 CPD-414 cpd02488 MNXM4700 N-Acetyl-7-O-acetylneuraminate N-Acetyl-7-O-acetylneuraminate C13H20NO10 350 ModelSEED -1 1 0 null 0 -363.85 1.57573 23:2.97;8:15.22;11:13.59;18:15.88;14:14.48;17:11.19 8:-3.28;14:-3.02;11:-3.37;4:-4.35;18:-2.9;17:-5.02 null null null OC[C@H]([C@H]([C@@H]1OC(O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)[O-])OC(=O)C)O DUOKWMWKFGDUDQ-ZXQYLZRESA-M HMDB00785 21498;28944;21497;7107 InChI=1S/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(20)21)24-11(9)10(8(19)4-15)23-6(2)17/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/p-1/t7-,8?,9+,10?,11+,13-/m0/s1 C04016 CPD-1803 cpd02489 MNXM2542 N-Acetyl-9-O-acetylneuraminate N-Acetyl-9-O-acetylneuraminate C13H20NO10 350 ModelSEED -1 1 0 null 0 -363.85 1.57573 19:2.84;16:14.25;6:15.51;11:14.79;14:11.19;9:13.22 6:-3.28;11:-3.02;9:-3.49;16:-3.37;3:-4.35;14:-5.02 null null null CC(=O)OC[C@H]([C@H]([C@@H]1OC(O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)[O-])O)O NYWZBRWKDRMPAS-GRRZBWEESA-M HMDB00794 21500;28999;21499;7108 InChI=1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/p-1/t7-,8+,9+,10+,11+,13-/m0/s1 C04017 N-ACETYL-9-O-ACETYLNEURAMINATE cpd02490 MNXM3966 Lysopine Lysopine C9H18N2O4 218 ModelSEED 0 1 0 null 0 -153.51 1.06139 7:2.9;12:3.61 2:8.7;15:10.22 null null null [O-]C(=O)[C@@H]([NH2+][C@@H](C(=O)[O-])C)CCCC[NH3+] ZZYYVZYAZCMNPG-RQJHMYQMSA-N 17213;12632;21811;7367;58058 InChI=1S/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1 C04020 CPD-306 cpd02491 MNXM2864 DMSP DMSP C5H10O2S 134 ModelSEED 0 1 0 null 0 -65.26 2.072 1:4.28 null null null C[S+](CCC(=O)[O-])C DFPOZTRSOAQFIK-UHFFFAOYSA-N 16457;12752;22008;8926 InChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3 C04022 SS-DIMETHYL-BETA-PROPIOTHETIN cpd02492 MNXM4876 Flavosativaside Flavosativaside C27H29O15 593 ModelSEED -1 1 0 null 0 -432.58 4.41349 31:8.73;30:6.85;42:12.54;40:13.1;10:13.64;29:11.19 42:-3.74;41:-3.51;29:-3.83;10:-3.5;40:-3.49;9:-3.49 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(=[O+])cc(c2c1oc(cc2[O-])c1ccc(cc1)O)[O-] FYTOTHFWELWOCG-OAFKVUNRSA-M 16631;10013;15316;27309;57842 InChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2/p-1/t15-,16-,19-,20-,21+,22+,23-,25+,26-,27+/m1/s1 C04024 VITEXIN-2-O-BETA-D-GLUCOSIDE cpd02494 MNXM1978 23dhba (2,3-Dihydroxybenzoyl)adenylate C17H17N5O10P 482 ModelSEED -1 1 0 null 0 -336.06 3.26805 14:12.97;32:8.96;33:12.18;22:0.77;18:14.27 32:-4.62;18:-3.51;33:-5.84;14:-3.66;15:3.92;9:-3.48 null null null O[C@@H]1[C@@H](COP(=O)(OC(=O)c2cccc(c2O)O)[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N ULPVJDOMCRTJSN-RVXWVPLUSA-M 15572;10846;170;18521;57417 InChI=1S/C17H18N5O10P/c18-14-10-15(20-5-19-14)22(6-21-10)16-13(26)12(25)9(31-16)4-30-33(28,29)32-17(27)7-2-1-3-8(23)11(7)24/h1-3,5-6,9,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/p-1/t9-,12-,13-,16-/m1/s1 C04030 23dhba CPD-62 cpd02495 MNXM3320 1,3,6,8-Naphthalenetetrol 1,3,6,8-Naphthalenetetrol C10H8O4 192 ModelSEED 0 1 0 null 0 -118.529 2.36251 12:10.39;14:8.92;10:8.1;13:11.14 13:-6.04;14:-6.04;10:-6.19;12:-6.19 null null null Oc1cc(O)c2c(c1)cc(cc2O)O BCMKHWMDTMUUSI-UHFFFAOYSA-N 18365;11160;18905;515 InChI=1S/C10H8O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1-4,11-14H C04033 TETRAHYD-CPD cpd02496 MNXM2455 1-Palmitoylglycerol 3-phosphate 1-Palmitoylglycerol 3-phosphate C19H37O7P 409 ModelSEED -2 1 0 null 0 -343.45 1.49265 17:6.77;16:1.78;10:14.05 4:-7.04;10:-3.23 null null null CCCCCCCCCCCCCCCC(=O)OC[CH](COP(=O)([O-])[O-])O YNDYKPRNFWPPFU-GOSISDBHSA-L HMDB07853;HMDB00327 15799;11279;19078;664;57518;63582;64023 InChI=1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)/p-2/t18-/m1/s1 C04036 1-PALMITOYLGLYCEROL-3-PHOSPHATE cpd02497 MNXM2310 D-Galacturonate 1-phosphate D-Galacturonate 1-phosphate C6H8O10P 272 ModelSEED -3 1 0 null 0 -474 1.46986 11:14.96;13:6.61;7:12.68;12:1.47;16:3.31;15:13.63 7:-3.74;15:-3.54;2:-4.4;11:-3.52 null null null O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)C(=O)[O-])OP(=O)([O-])[O-] AIQDYKMWENWVQJ-DTEWXJGMSA-K 17543;11293;19089;680;58186 InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-3/t1-,2+,3+,4-,6+/m0/s1 C04037 CPD-501 cpd02498 MNXM734 23dhmb 2,3-Dihydroxy-isovalerate C5H9O4 133 ModelSEED -1 1 0 null 0 -161.2 0.485347 4:13.17;7:15.26;8:3.8 4:-4.14;7:-3.1 null null null O[CH](C(O)(C)C)C(=O)[O-] JTEYKUFKXGDTEU-UHFFFAOYSA-M 11424;15689;881 InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1 C04039 cpd02499 MNXM3739 20alpha-Hydroxyprogesterone 20alpha-Hydroxyprogesterone C21H32O2 316 ModelSEED 0 1 0 null 0 -23.56 6.87788 23:19 21:-4.82;23:-1.05 null null null null RWBRUCCWZPSBFC-RXRZZTMXSA-N 28453;1295;19800;387 InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16-,17+,18-,19-,20-,21+/m0/s1 C04042 cpd02500 MNXM1401 34dhpac Protocatechuatealdehyde C8H8O3 152 ModelSEED 0 1 0 null 0 -76.14 1.07764 11:12.49;4:16.53;9:8.71 11:-6.29;10:-7.05;9:-6.3 null null null O=CCc1ccc(c(c1)O)O IADQVXRMSNIUEL-UHFFFAOYSA-N HMDB03791;HMDB06256;HMDB06778 27978;1385;19888 InChI=1S/C8H8O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,4-5,10-11H,3H2 C04043 34dhpac 34-DIHYDROXYPHENYLACETALDEHYDE cpd02501 MNXM826 dhpppn 2,3-Dihydroxyphenylpropanoate C9H9O4 181 ModelSEED -1 1 0 null 0 -127.22 1.0816 6:8.66;10:12.46;12:3.84 6:-6.33;10:-6.29 null null null [O-]C(=O)CCc1cccc(c1O)O QZDSXQJWBGMRLU-UHFFFAOYSA-M 18136;11718;1419;19919;46951;11713;19918 InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12)/p-1 C04044 dhpppn 2-3-DIHYDROXYPHENYL-PROPIONATE cpd02502 MNXM1887 3-(3,4-Dihydroxyphenyl)pyruvate 3-(3,4-Dihydroxyphenyl)pyruvate C9H7O5 195 ModelSEED -1 1 0 null 0 -154.78 1.10119 13:2.61;6:12.49;4:8.71;9:17.65 6:-6.29;12:-9.76;4:-6.3 null null null [O-]C(=O)C(=O)Cc1ccc(c(c1)O)O LQQFFJFGLSKYIR-UHFFFAOYSA-M 19891;29055;11698;19890 InChI=1S/C9H8O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,10-11H,4H2,(H,13,14)/p-1 C04045 34-DIHYDROXYPHENYLPYRUVATE cpd02503 MNXM1034 3hibutcoa 3-Hydroxyisobutyryl-CoA C25H39N7O18P3S 850 ModelSEED -3 1 0 null 0 -820.63 3.56957 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null OC[CH](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C WWEOGFZEFHPUAM-MIZDRFBCSA-J 71847 15481;11806;1517;20036;57340 InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13?,14-,17-,18-,19+,23-/m1/s1 C04047 3-HYDROXY-ISOBUTYRYL-COA cpd02504 MNXM37498 4-Hydroxy-4-methyl-2-oxoadipate 4-Hydroxy-4-methyl-2-oxoadipate C7H8O6 188 ModelSEED -2 1 0 null 0 -226.93 0.512415 10:3.98;2:17.39;12:2.83;5:15 9:-9.72;5:-2.89 null null null [O-]C(=O)CC(CC(=O)C(=O)[O-])(O)C VSMPEEWSBJTSLD-UHFFFAOYSA-L 28204;1846;20382 InChI=1S/C7H10O6/c1-7(13,3-5(9)10)2-4(8)6(11)12/h13H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2 C04049 cpd02505 MNXM2486 4-Hydroxyaminoquinoline N-oxide 4-Hydroxyaminoquinoline N-oxide C9H8N2O2 176 ModelSEED 0 1 0 null 0 10000000 10000000 8:12.15;13:19.72 8:0.56;11:1.46;13:-2.77 null null null ONc1ccn(=O)c2c1cccc2 XGXCMUKDRZHNCO-UHFFFAOYSA-N 28469;11943;1855;20394 InChI=1S/C9H8N2O2/c12-10-8-5-6-11(13)9-4-2-1-3-7(8)9/h1-6,10,12H C04050 4-HYDROXYAMINOQUINOLINE-N-OXIDE cpd02506 MNXM4388 5-Amino-4-imidazolecarboxyamide 5-Amino-4-imidazolecarboxyamide C4H6N4O 126 ModelSEED 0 1 0 null 0 0.09 1.40872 7:16.76;5:10.47 7:-0.99;4:5.27;6:-2.2 null null null NC(=O)c1[nH]cnc1N DVNYTAVYBRSTGK-UHFFFAOYSA-N HMDB03192 2030;20544 InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8) C04051 C04051 CPD-3762 cpd02507 MNXM46951 5-Carboxy-2-oxohept-3-enedioate 5-Carboxy-2-oxohept-3-enedioate C8H5O7 213 ModelSEED -3 1 0 null 0 -244.49 0.706931 10:5.19;7:3.68;14:2.6 null null null [O-]C(=O)C/C(=C/CC(=O)C(=O)[O-])/C(=O)[O-] 23303 C04052 5cohe cpd02508 MNXM718 5dh4dglcn 5-Dehydro-4-deoxy-D-glucuronate C6H7O6 175 ModelSEED -1 1 0 null 0 -210.66 0.519572 11:12.78;10:2.74;3:15.78;4:14.22 9:-9.72;7:-7.63;11:-3.67;4:-3.18 null null null O=C[C@@H]([C@H](CC(=O)C(=O)[O-])O)O IMUGYKFHMJLTOU-UCORVYFPSA-M 17117;11985;12118;2049;20562;58267;17782;1821;20357 InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/p-1/t3-,5-/m0/s1 C04053 5dh4dglcn CPD-37 cpd02509 MNXM14873 5-Hydroxybenzimidazolylcobamide 5-Hydroxybenzimidazolylcobamide C59H86CoN13O15P 1306 ModelSEED 0 1 0 null 0 10000000 10000000 84:14.78;72:13.15;70:9.69;88:1.82 3:-6.88;72:-3.61;2:5.49;70:-6.36;84:-2.9 null null null OC[C@H]1O[C@@H]([C@@H]([C@@H]1OP(=O)(O[CH](CNC(=O)CC[C@@]1(C)C2=[N+]([CH]([C@@H]1CC(=O)N)[C@]1(C)N=C([C@H]([C@]1(C)CC(=O)N)CCC(=O)N)/C(=C/1\N/C(=C\C3=[NH+]/C(=C\2/C)/[C@@H](CCC(=O)N)C3(C)C)/[C@H]([C@]1(C)CC(=O)N)CCC(=O)N)/C)[Co])C)[O-])O)n1cnc2c1ccc(c2)O InChI=1S/C59H87N13O15P.Co/c1-27(86-88(83,84)87-52-39(25-73)85-55(51(52)82)72-26-67-35-12-9-30(74)17-38(35)72)24-66-48(81)15-16-57(6)33(18-44(62)77)37-21-41-58(7,22-46(64)79)32(11-14-43(61)76)50(71-41)29(3)54-59(8,23-47(65)80)34(19-45(63)78)36(69-54)20-40-56(4,5)31(10-13-42(60)75)49(70-40)28(2)53(57)68-37;/h9,12,17,20,27,31-34,37,39-41,51-55,73-74,82H,10-11,13-16,18-19,21-26H2,1-8H3,(H2,60,75)(H2,61,76)(H2,62,77)(H2,63,78)(H2,64,79)(H2,65,80)(H,66,81)(H,83,84);/q-5;+6/b36-20-,49-28-,50-29-;/t27?,31?,32?,33?,34?,37?,39-,40?,41?,51-,52-,53?,54?,55+,57?,58?,59?;/m1./s1/CRV:67-1,68-1,69-1,70-1,71-1; cpd02510 MNXM3889 (9Z,11E)-Octadecadienoic acid (9Z,11E)-Octadecadienoic acid C18H31O2 279 ModelSEED -1 1 0 null 0 -20.93 1.49895 15:4.99 null null null CCCCCC/C=C/C=C\CCCCCCCC(=O)[O-] JBYXPOFIGCOSSB-GOJKSUSPSA-M HMDB03797 17539;12271;20824;32798;20825;2339 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/p-1/b8-7+,10-9- C04056 9-CIS11-TRANS-OCTADECADIENOATE cpd02511 MNXM2412 ap5a Bis(5'-adenosyl) pentaphosphate C20H24N10O22P5 911 ModelSEED -5 1 0 null 0 -1073.7 6.09372 30:1.6;38:3.22;26:0.54;22:0.36;34:2.54 56:3.76;15:4.28;9:-3.48 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)[O-])[O-])[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N OIMACDRJUANHTJ-XPWFQUROSA-I 28898;22002;3120;62041 InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/p-5/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C04058 ap5a CPD0-1137 cpd02512 MNXM5702 Inositol 1,3-bisphosphate Inositol 1,3-bisphosphate C6H12O12P2 338 ModelSEED -2 1 0 null 0 -644.96 1.42645 18:2.02;12:12.82;4:6.42;3:1.42;10:13.43;19:7.02 16:-3.5;12:-3.5;15:-3.49;10:-3.52 null null null O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H]([C@H]([C@@H]1OP(=O)([O-])[O-])O)O PUVHMWJJTITUGO-FICORBCRSA-J HMDB06234 1629769 18225;12893;19191;4275;43416;83242 InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3+,4+,5+,6- C04062 D-MYO-INOSITOL-13-BISPHOSPHATE cpd02513 MNXM2768 Inositol 3,4-bisphosphate Inositol 3,4-bisphosphate C6H12O12P2 338 ModelSEED -2 1 0 null 0 -644.96 1.42645 18:2.02;4:6.42;3:1.42;19:7.02;16:13.51;12:12.81 12:-3.51;14:-3.51;16:-3.49;17:-3.49 null null null O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)O)O MCKAJXMRULSUKI-CNWJWELYSA-J HMDB06235 1629746 28858;19195;4277;83241 InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3-,4+,5-,6-/m0/s1 C04063 D-MYO-INOSITOL-34-BISPHOSPHATE cpd02514 MNXM8507 D-myo-Inositol 4,5-bisphosphate D-myo-Inositol 4,5-bisphosphate C6H12O12P2 338 ModelSEED -2 1 0 null 0 -644.96 1.42645 18:2.02;4:6.42;3:1.42;19:7.02;16:13.51;12:12.81 12:-3.51;14:-3.51;16:-3.49;17:-3.49 null null null O[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]([C@H]([C@H]1O)O)O MCKAJXMRULSUKI-UZAAGFTCSA-J HMDB62191 18156;12896;19197;4278;43579 InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2+,3-,4-,5+,6+/m0/s1 C04064 CPD-193 cpd02515 MNXM487048 Diethyl oxalpropionate Diethyl oxalpropionate C9H14O5 202 ModelSEED 0 1 0 null 0 -179.17 0.969226 1:9.89 8:-7.07;10:-7.98 null null null CCOC(=O)/C(=C(/C(=O)OCC)\C)/O OQOCQBJWOCRPQY-UHFFFAOYSA-N HMDB32306 16879;14141;23709;4523 InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3 C04067 DIETHYL-2-METHYL-3-OXOSUCCINATE cpd02516 MNXM512078 Flavonol 3-O-D-xylosylglucoside Flavonol 3-O-D-xylosylglucoside C26H28O12 532 ModelSEED 0 1 0 null 0 -306.6 4.07776 27:15.28;28:13.42;37:14.71;38:13.92;24:12.89;34:12.37 34:-3.74;32:-3.61;27:-3.51;37:-3.51;28:-3.49;38:-3.37 null null null O[C@@H]1[C@@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)Oc1c(oc2c(c1=O)cccc2)c1ccccc1 QBUWNMMELNULIT-UBXNXWJWSA-N InChI=1S/C26H28O12/c27-14-10-34-25(21(32)18(14)29)35-11-16-19(30)20(31)22(33)26(37-16)38-24-17(28)13-8-4-5-9-15(13)36-23(24)12-6-2-1-3-7-12/h1-9,14,16,18-22,25-27,29-33H,10-11H2/t14-,16-,18+,19-,20+,21-,22-,25+,26+/m1/s1 C04068 cpd02517 MNXM5159 Flavonol 3-O-D-xylosylglycoside Flavonol 3-O-D-xylosylglycoside C26H28O12 532 ModelSEED 0 1 0 null 0 -306.6 4.07776 21:14.3;16:12.54;17:13.72;15:15.3;20:14.79;19:13.13 20:-3.51;16:-3.49;21:-3.37;15:-2.9;9:-3.7;17:-3.52 null null null OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)cccc3)c2ccccc2)[C@@H]([C@H]([CH]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O 16658;14267;24049;5083 C04069 cpd02518 MNXM3605 Gibberellin 2-O-beta-D-glucoside Gibberellin 2-O-beta-D-glucoside C25H31O11 507 ModelSEED -1 1 0 null 0 10000000 10000000 25:19.33;36:15.2;19:3.94;31:12.65;34:14.6;35:13.54 31:-3.74;25:-0.9;34:-3.51;27:-3.8;35:-3.49;36:-2.9 null null null OC[C@H]1O[C@@H](O[C@H]2C=C[C@@]34[C@@H]([C@@]2(C)C(=O)O3)[C@H](C(=O)[O-])[C@@]23[C@H]4CC[C@](C3)(C(=C)C2)O)[C@@H]([C@H]([C@@H]1O)O)O WUTOEZVIPGBMEA-HRHVLVCKSA-M 52076;59791 InChI=1S/C25H32O11/c1-10-7-23-9-24(10,33)5-3-12(23)25-6-4-13(22(2,21(32)36-25)18(25)14(23)19(30)31)35-20-17(29)16(28)15(27)11(8-26)34-20/h4,6,11-18,20,26-29,33H,1,3,5,7-9H2,2H3,(H,30,31)/p-1/t11-,12-,13+,14-,15-,16+,17-,18-,20+,22-,23+,24+,25-/m1/s1 C04070 GIBBERELLIN-2-O-BETA-D-GLUCOSIDE cpd02519 MNXM4606 Guanidinoethyl methyl phosphate Guanidinoethyl methyl phosphate C4H12N3O4P 197 ModelSEED 0 1 0 null 0 -228.77 1.59169 4:1.91 11:12.05;8:-1.79 null null null [O-]P(=O)(OC)OCCNC(=[NH2+])N PTALSLHNZQRENZ-UHFFFAOYSA-N 17175;14370;24441;5561;58042 InChI=1S/C4H12N3O4P/c1-10-12(8,9)11-3-2-7-4(5)6/h2-3H2,1H3,(H,8,9)(H4,5,6,7) C04071 GUANIDINOETHYL-METHYL-PHOSPHATE cpd02520 MNXM8208 Isoflavone 7-O-beta-D-glucoside Isoflavone 7-O-beta-D-glucoside C21H20O8 400 ModelSEED 0 1 0 null 0 -187.56 2.95183 29:15.2;28:13.53;23:12.65;27:14.6 23:-3.74;27:-3.51;10:-7.7;28:-3.49;17:-4.11;29:-2.9 null null null OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O CHVBPFQVSIWBOU-QNDFHXLGSA-N 18174;14468;24893;6014 InChI=1S/C21H20O8/c22-9-16-18(24)19(25)20(26)21(29-16)28-12-6-7-13-15(8-12)27-10-14(17(13)23)11-4-2-1-3-5-11/h1-8,10,16,18-22,24-26H,9H2/t16-,18-,19+,20-,21-/m1/s1 C04074 Isoflavone-7-O-B-D-glucosides cpd02521 MNXM4023 L-2-Amino-4-chloropent-4-enoate L-2-Amino-4-chloropent-4-enoate C5H8ClNO2 149 ModelSEED 0 1 0 null 0 -67.46 0.715904 6:1.93 4:9.44 null null null ClC(=C)C[C@@H](C(=O)[O-])[NH3+] WLZNZXQYFWOBGU-BYPYZUCNSA-N 15885;21198;6158;32819;13049;21197;57555 InChI=1S/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1 C04075 CPD-680 cpd02522 MNXM89905 L2aadp6sa 2-Aminoadipate 6-semialdehyde C6H11NO3 145 ModelSEED 0 1 0 null 0 -109.81 0.412821 8:15.36;6:2.25 10:-6.95;4:9.33 null null null null GFXYTQPNNXGICT-YFKPBYRVSA-N HMDB01263;HMDB59595 113556 17027;11519;13764;2605;17917;13052;21222;42174;6162;57988;58321 InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1 C04076 L2aadp6sa ALLYSINE cpd02523 MNXM157926 Vitamin U Vitamin U Cl 35 ModelSEED -1 1 0 null 0 10000000 10000000 6:2.24 4:9.41 null null null [NH3+][C@H](C(=O)[O-])CC[S+](C)C.Cl MYGVPKMVGSXPCQ-JEDNCBNOSA-N 6884 InChI=1S/C6H13NO2S.ClH/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1 C04078 cpd02524 MNXM3059 ptcys N-Pantothenoylcysteine C12H21N2O6S 321 ModelSEED -1 1 0 null 0 -214.784 1.58384 2:15.54;6:2.98;12:16.02;17:12.78;8:10.05;21:14.93 2:-4.62;12:-0.31;8:-9.63;21:-2.79;17:-3.77 null null null SC[C@@H](C(=O)[O-])NC(=O)CCNC(=O)[C@@H](C(CO)(C)C)O QSYCTARXWYLMOF-CBAPKCEASA-M HMDB06834 18416;12439;21462;21463;7081;58480 InChI=1S/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/p-1/t7-,9-/m0/s1 C04079 HC01231;ptcys CPD-46 cpd02525 MNXM4060 N-Hydroxy-4-acetylaminobiphenyl N-Hydroxy-4-acetylaminobiphenyl C14H13NO2 227 ModelSEED 0 1 0 null 0 1.77 1.99897 15:8.72 13:-1.6;15:-5.55 null null null CC(=O)N(c1ccc(cc1)c1ccccc1)O UNHSJQXRZCIATF-UHFFFAOYSA-N 16434;12600;21735;7295 InChI=1S/C14H13NO2/c1-11(16)15(17)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,17H,1H3 C04081 N-HYDROXY-4-ACETYLAMINONBIPHENYL cpd02526 MNXM1194 N6-Dimethylallyladenine N6-Dimethylallyladenine C10H13N5 203 ModelSEED 0 1 0 null 0 110.13 2.80563 5:9.87 4:-3.02;6:-8.79;7:4.03 null null null CC(=CCNc1ncnc2c1[nH]cn2)C HYVABZIGRDEKCD-UHFFFAOYSA-N 17660;12658;12669;21866;46485;60795;7407 InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) C04083 CPD-4209 cpd02527 MNXM4087 Pregna-4,9(11)-diene-3,20-dione Pregna-4,9(11)-diene-3,20-dione C21H28O2 312 ModelSEED 0 1 0 null 0 3.84 6.78146 22:19.21;15:19.85 21:-4.98;23:-7.36 null null null O=C1CC[C@]2(C(=C1)CC[CH]1C2=CC[C@]2([CH]1CC[CH]2C(=O)C)C)C LCXMRSLFWMMCAS-WRJHFWDFSA-N 16744;14878;26229;8383 InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,12,16-18H,4-8,10-11H2,1-3H3/t16-,17+,18-,20-,21+/m0/s1 C04084 PREGNA-4911-DIENE-320-DIONE cpd02528 MNXM2873 UDP-4-oxo-6-deoxy-D-glucose UDP-4-oxo-6-deoxy-D-glucose C15H20N2O16P2 546 ModelSEED -2 1 0 null 0 -719.76 3.0062 20:2.48;29:10.58;9:12.95;24:1.68;10:9.37;30:13.76 33:-3.84;9:-3.6;14:-3.51;10:-5.7;30:-3.77 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2O[C@H](C)C(=O)[C@@H]([C@H]2O)O)[O-])[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O DDWGQQADOIMFOI-JPHISPRKSA-L HMDB12300 16553;13451;22097;9809;57810;85329;85804 InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-2/t5-,6-,9-,10+,11-,12-,13-,14-/m1/s1 C04089 CPD-663 cpd02529 MNXM1731 cis-Benzeneglycol cis-Benzeneglycol C6H8O2 112 ModelSEED 0 1 0 null 0 -44.3 1.34137 4:13.62;6:14.97 6:-3.27;4:-3.27 null null null O[C@@H]1C=CC=C[C@@H]1O YDRSQRPHLBEPTP-OLQVQODUSA-N 16190;10457;12788;12799;23264 InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6+ C04091 CPD-288 cpd02531 MNXM371430 1-Linoleoylglycerophosphocholine 1-Linoleoylglycerophosphocholine C26H50NO7P 519 ModelSEED 0 1 0 null 0 -221.8 2.68974 9:1.86;5:14.04 14:-7.04;5:-3.23 null null null CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[CH](COP(=O)(OCC[N+](C)(C)C)[O-])O SPJFYYJXNPEZDW-UTJQPWESSA-N HMDB61692 InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12- C04100 cpd02532 MNXM3418 1-O,6-O-Digalloyl-beta-D-glucose 1-O,6-O-Digalloyl-beta-D-glucose C20H20O14 484 ModelSEED 0 1 0 null 0 -462.66 3.28771 34:7.63;28:7.03;25:13.24;32:11.69;24:11.12;7:12.64 7:-3.74;25:-5.9;33:-5.9;32:-5.9;24:-5.9;11:-3.51 null null null O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O LYGRISUQIZNHGM-IVABAYMNSA-N 15723;11211;18977;650 InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16+,17-,20+/m1/s1 C04101 1-O6-O-DIGALLOYL-BETA-D-GLUCOSE cpd02533 MNXM449807 1-Palmitoylglycerophosphocholine 1-Palmitoylglycerophosphocholine C24H50NO7P 495 ModelSEED 0 1 0 null 0 -269.76 2.61187 4:1.86;11:14.04 19:-7.04;11:-3.23 null null null CCCCCCCCCCCCCCCC(=O)OC[CH](COP(=O)(OCC[N+](C)(C)C)[O-])O ASWBNKHCZGQVJV-UHFFFAOYSA-N HMDB62541 InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 C04102 cpd02534 MNXM3788 13-beta-D-Glucosyloxydocosanoate 13-beta-D-Glucosyloxydocosanoate C28H53O8 517 ModelSEED -1 1 0 null 0 -250.87 2.35194 35:4.95;15:15.2;8:12.65;13:14.6;14:13.54 8:-3.74;2:-5.64;13:-3.51;14:-3.49;15:-2.9;3:-3.7 null null null CCCCCCCCC[CH](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)CCCCCCCCCCCC(=O)[O-] MVSYTBQOJXSHFZ-SFOFOFCKSA-M 36486;17887;752;36487;11319;19149 InChI=1S/C28H54O8/c1-2-3-4-5-9-12-15-18-22(35-28-27(34)26(33)25(32)23(21-29)36-28)19-16-13-10-7-6-8-11-14-17-20-24(30)31/h22-23,25-29,32-34H,2-21H2,1H3,(H,30,31)/p-1/t22?,23-,25-,26+,27-,28-/m1/s1 C04103 CPD-803 cpd02535 MNXM162891 23dhmp 2,3-Dihydroxy-3-methylvalerate C6H11O4 147 ModelSEED -1 1 0 null 0 -159.58 0.493225 7:13.15;9:3.93;5:14.99 5:-3.22;7:-4.14 null null null CCC([CH](C(=O)[O-])O)(O)C PDGXJDXVGMHUIR-UHFFFAOYSA-M 882 InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/p-1 C04104 cpd02536 MNXM1104 25d5o2a Muconolactone C6H5O4 141 ModelSEED -1 1 0 null 0 -132.27 1.04262 9:3.85;1:15.3 8:-6.82 null null null [O-]C(=O)C[CH]1C=CC(=O)O1 HPEKPJGPWNSAAV-UHFFFAOYSA-M 18080;11450;12150;19379;934;58372 InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/p-1 C04105 mucl cpd02537 MNXM4277 2-(Hydroxymethyl)-4-oxobutanoate 2-(Hydroxymethyl)-4-oxobutanoate C5H7O4 131 ModelSEED -1 1 0 null 0 -146.68 0.330662 6:3.97;8:15.88;2:14.2 8:-2.66;9:-6.96 null null null O=CC[CH](C(=O)[O-])CO QZXWGGGNYORFOK-UHFFFAOYSA-M 17413;11476;19419;973;58135 InChI=1S/C5H8O4/c6-2-1-4(3-7)5(8)9/h2,4,7H,1,3H2,(H,8,9)/p-1 C04106 2-HYDROXYMETHYL-4-OXOBUTANOATE cpd02538 MNXM4304 20-Hydroxy-3-oxopregn-4-en-21-al 20-Hydroxy-3-oxopregn-4-en-21-al C21H30O3 330 ModelSEED 0 1 0 null 0 -50.31 6.87551 19:13.59 24:-4.82;22:-7.59;19:-3.41 null null null O=C[CH]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)O HIXLXYQKUSOMDM-FYGMKCHKSA-N 15690;11659;1290;19797 InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11-12,15-19,24H,3-10H2,1-2H3/t15-,16-,17-,18+,19?,20-,21-/m0/s1 C04108 20-HYDROXY-3-OXOPREGN-4-EN-21-AL cpd02539 MNXM4004 3,3',4',5,7,8-Hexahydroxyflavone 3,3',4',5,7,8-Hexahydroxyflavone C15H8O8 316 ModelSEED -2 1 0 null 0 -207.86 3.30087 13:11.9;15:6.86;9:14.19;16:4.38;23:8.87;22:12.65 15:-7.39;9:-5.41;23:-6.74;22:-6.32;16:-7.44;13:-3.77 null null null [O-]C1=CC(=[O+])c2c(=C1[O-])[oH+]c(c(c2[O-])[O-])c1ccc(c(c1)O)O YRRAGUMVDQQZIY-UHFFFAOYSA-M 16400;11682;1362;19860;38341;57759;77862 InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H/p-1 C04109 334578-HEXAHYDROXYFLAVONE cpd02540 MNXM3803 3,5-Dihydroxy-1,4-naphthoquinone 3,5-Dihydroxy-1,4-naphthoquinone C10H5O4 189 ModelSEED -1 1 0 null 0 -85.26 2.03003 14:4;11:16.15;10:10.59 10:-3.76;14:-7.61;8:-9.6;12:-7.54 null null null O=C1C=C(O)C(=O)c2c1cccc2O VYGYXAIGQZWAQC-UHFFFAOYSA-M 17136;11708;1402;19907;58026 InChI=1S/C10H6O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11,13H/p-1 C04110 CPD-275 cpd02541 MNXM36249 3-(Phosphoacetylamido)-L-alanine 3-(Phosphoacetylamido)-L-alanine C5H10N2O7P 241 ModelSEED -1 1 0 null 0 -367.23 0.74094 14:2.15;4:6.82;8:15.02;3:1.45 8:-0.37;13:8.51 null null null O=C(COP(=O)([O-])[O-])NC[C@@H](C(=O)[O-])[NH3+] JSJJKZQTMZKNCS-VKHMYHEASA-L 1439 InChI=1S/C5H11N2O7P/c6-3(5(9)10)1-7-4(8)2-14-15(11,12)13/h3H,1-2,6H2,(H,7,8)(H,9,10)(H2,11,12,13)/p-2/t3-/m0/s1 C04111 cpd02542 MNXM4989 3-Methyl-cis,cis-muconate 3-Methyl-cis,cis-muconate C7H6O4 154 ModelSEED -2 1 0 null 0 -123.67 1.07212 8:4.01;10:4.78 null null null [O-]C(=O)/C=C\C(=C/C(=O)[O-])\C LEQDZBVDPGNGMH-LDIADDGTSA-L 28958;1586;20119 InChI=1S/C7H8O4/c1-5(4-7(10)11)2-3-6(8)9/h2-4H,1H3,(H,8,9)(H,10,11)/p-2/b3-2-,5-4- C04112 CPD-10656 cpd02543 MNXM1607 4-(Trimethylammonio)but-2-enoate 4-(Trimethylammonio)but-2-enoate C7H13NO2 143 ModelSEED 0 1 0 null 0 -6.98 2.03561 9:4.49 null null null [O-]C(=O)/C=C/C[N+](C)(C)C GUYHPGUANSLONG-SNAWJCMRSA-N 11946;17237;20299;1774;48867 InChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/b5-4+ C04114 ctbt CROTONO-BETAINE cpd02544 MNXM1522 4-Carboxy-4-hydroxy-2-oxoadipate 4-Carboxy-4-hydroxy-2-oxoadipate C7H5O8 217 ModelSEED -3 1 0 null 0 -306.38 0.558832 8:3.2;14:2.4;2:17.39;5:13.77;12:4.97 11:-9.73;5:-3.97 null null null [O-]C(=O)CC(C(=O)[O-])(CC(=O)C(=O)[O-])O RQMCNDRMPZBEOD-UHFFFAOYSA-K 17250;1128;11585;1797;19611;20327;28186;58075 InChI=1S/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)/p-3 C04115 4-OH-4-ACETYL-2-OXOGLUTARATE cpd02545 MNXM1303 Isocorypalmine Isocorypalmine C20H23NO4 341 ModelSEED 0 1 0 null 0 -19.73 3.49275 16:10.12 21:-8.2;3:5.26;16:-5.08;19:-6.66;23:-7.23 null null null COc1cc2CCN3[C@H](c2cc1O)Cc1c(C3)c(OC)c(cc1)OC KDFKJOFJHSVROC-INIZCTEOSA-N 17772;11075;12085;18803;2008 InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1 C04118 S-TETRAHYDROCOLUMBAMINE cpd02546 MNXM535 ckdo CMP-KDO C17H24N3O15P 541 ModelSEED -2 1 0 null 0 -579.51 2.20407 36:13.84;35:12.77;14:1.39;22:14.39;9:2.62;24:13.33 12:-3.16;27:3.21;24:-3.6;22:-3.51;36:-3.37;35:-3.48 null null null OC[C@H]([C@H]1O[C@](C[C@H]([C@H]1O)O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)[O-])C(=O)[O-])O YWWJKULNWGRYAS-UOVSKDHASA-L 18014;13275;20874;3277;59825;85987;86284;41566 InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/p-2/t6-,7-,8-,10-,11-,12-,13-,14-,17-/m1/s1 C04121 ckdo CMP-KDO cpd02547 MNXM1697 applp (R)-1-Aminopropan-2-yl phosphate C3H9NO4P 155 ModelSEED -1 1 0 null 0 -257.2 0.326643 4:6.73;3:1.74 9:9.31 null null null [NH3+]C[C@H](OP(=O)([O-])[O-])C YBOLZUJJGUZUDC-GSVOUGTGSA-M 28390;20886;4076;58563 InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/p-1/t3-/m1/s1 C04122 applp R-1-AMINOPROPAN-2-YL-PHOSPHATE cpd02548 MNXM1879 Indole-3-acetyl-beta-1-D-glucose Indole-3-acetyl-beta-1-D-glucose C16H19NO7 337 ModelSEED 0 1 0 null 0 -160.01 2.24031 15:15.67;24:15.07;23:13.52;19:12.62;22:14.55 19:-3.76;22:-3.51;23:-3.49;6:-7.19;24:-2.9;13:-4.15 null null null OC[C@H]1O[C@@H](OC(=O)Cc2c[nH]c3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O HHDMMUWDSFASNB-JZYAIQKZSA-N 17990;14448;14449;17758;18978;24805;5906;5907 InChI=1S/C16H19NO7/c18-7-11-13(20)14(21)15(22)16(23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2/t11-,13-,14+,15-,16+/m1/s1 C04197 CPD-1102 cpd02549 MNXM31706 (S)-1-Aminopropan-2-yl phosphate (S)-1-Aminopropan-2-yl phosphate C3H10NO4P 155 ModelSEED 0 1 0 null 0 -257.2 0.326643 4:6.73;3:1.74 9:9.31 null null null [NH3+]C[C@@H](OP(=O)([O-])[O-])C YBOLZUJJGUZUDC-VKHMYHEASA-M 28293;21185;6150 InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/p-1/t3-/m0/s1 C04126 cpd02550 MNXM61717 Methyl 2-diazoacetamidohexanoate Methyl 2-diazoacetamidohexanoate C9H16N3O3 214 ModelSEED 1 1 0 null 0 10000000 10000000 3:9.26 7:-8.1 null null null CCCCC(C(=O)OC)(NC(=O)C)[N+]#N RTAWYPPHIMOINL-UHFFFAOYSA-O 28444;25245;6850 InChI=1S/C9H15N3O3/c1-4-5-6-9(12-10,8(14)15-3)11-7(2)13/h4-6H2,1-3H3/p+1 C04130 cpd02551 MNXM63487 N-Acetyl-D-glucosamine 6-sulfate N-Acetyl-D-glucosamine 6-sulfate C8H14NO9S 300 ModelSEED -1 1 0 null 0 -327.13 1.74597 6:14.42;4:15.18;11:13.26;17:-1.98;8:11.94 4:-4.16;11:-3.49;6:-3.38;8:-4.13;7:-4.06 null null null CC(=O)N[C@H]1[C@H](O)O[C@@H]([C@H]([C@@H]1O)O)COS(=O)(=O)[O-] WJFVEEAIYIOATH-FMDGEEDCSA-M HMDB00814 28132;21522;65187;7128 InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/p-1/t4-,5-,6-,7-,8-/m1/s1 C04132 CPD-13665 cpd02552 MNXM1384 acg5p n-acetylglutamyl-phosphate C7H9NO8P 267 ModelSEED -3 1 0 null 0 -408.63 0.744511 7:3.06;15:0.71;3:15.37;16:5.84 3:-4.37;13:-7.43 null null null CC(=O)N[C@H](C(=O)[O-])CCC(=O)OP(=O)([O-])[O-] FCVIHFVSXHOPSW-YFKPBYRVSA-K HMDB06456 16878;12441;12576;21550;7151;57936 InChI=1S/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/p-3/t5-/m0/s1 C04133 acg5p N-ACETYL-GLUTAMYL-P cpd02553 MNXM3008 octp Octopine C9H18N4O4 246 ModelSEED 0 1 0 null 0 -143.24 1.82568 7:3.4;12:2.68 17:12.15;2:8.23;14:-0.47 null null null [O-]C(=O)[C@@H]([NH2+][CH](C(=O)[O-])C)CCCNC(=[NH2+])N IMXSCCDUAFEIOE-RITPCOANSA-N 15805;12631;21810;7366;57520;67037 InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1 C04137 octp CPD-309 cpd02554 MNXM5829 N(alpha)-gamma-L-Glutamylhistamine N(alpha)-gamma-L-Glutamylhistamine C10H16N4O3 240 ModelSEED 0 1 0 null 0 -72.97 1.34751 8:15.41;3:13.1;14:1.94 8:-0.45;5:6.55;16:9.31 null null null O=C(CC[C@@H](C(=O)[O-])[NH3+])NCCc1c[nH]cn1 BGNAGOFSEBNIJN-QMMMGPOBSA-N 30307;12675;21442;7350;58631 InChI=1S/C10H16N4O3/c11-8(10(16)17)1-2-9(15)13-4-3-7-5-12-6-14-7/h5-6,8H,1-4,11H2,(H,12,14)(H,13,15)(H,16,17)/t8-/m0/s1 C04138 NALPHA-GAMMA-L-GLUTAMYLHISTAMINE cpd02555 MNXM2563 hpglu Tetrahydropteroyltri-L-glutamate C29H33N9O12 699 ModelSEED -4 1 0 null 0 -327.93 3.83233 46:3.01;49:2.12;28:15.21;47:2.6;1:10.82;44:3.96 28:-4.42;3:4.65;13:3.46;1:-3.07 null null null O=C(N[C@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])CC[C@@H](C(=O)[O-])NC(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1)c(=O)[nH]c(n2)N RXWVHRYZTWZATH-XSLAGTTESA-J HMDB12290 17420;15224;26919;9489;26920;58140 InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,31,33H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)/p-4/t15-,16-,17-,18-/m0/s1 C04144 hpglu CPD-1301 cpd02557 MNXM811 octdp Farnesylfarnesylgeraniol C40H66O7P2 720 ModelSEED -2 1 0 null 0 -242.55 4.05219 8:7.12;7:1.72;4:2.5 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(OP(=O)(O)[O-])[O-])/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C IKKLDISSULFFQO-DJMILUHSSA-K HMDB01094 16275;10194;12781;22346;44585;53045;57711 InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/p-3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+ C04146 octdp OCTAPRENYL-DIPHOSPHATE cpd02558 MNXM41174 alpha-D-Glucosyl-(1,3)-D-mannose alpha-D-Glucosyl-(1,3)-D-mannose C12H22O11 342 ModelSEED 0 1 0 null 0 -376.76 3.02215 21:14.49;9:13.95;17:12.58;7:13.13;14:11.58;22:13.54 17:-3.74;21:-3.51;7:-3.5;22:-3.49;18:-2.9;23:-2.9 null null null OC[C@H]1O[C@@H](O)[C@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O QIGJYVCQYDKYDW-WPMDEUETSA-N HMDB60068 27554;10247;22391 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9+,10+,11-,12-/m1/s1 C04147 cpd02559 MNXM3305 alpha-N-Phenylacetyl-L-glutamine alpha-N-Phenylacetyl-L-glutamine C13H15N2O4 263 ModelSEED -1 1 0 null 0 -114.42 1.3023 13:15.95;2:15.48;7:3.4 2:-4.49;13:-0.88 null null null O=C(Cc1ccccc1)N[C@H](C(=O)[O-])CCC(=O)N JFLIEFSWGNOPJJ-JTQLQIEISA-M HMDB06344;HMDB62645 177152 17884;10317;12294;22439;58310 InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/p-1/t10-/m0/s1 C04148 CPD-1097 cpd02560 MNXM44049 beta-D-Mannosylphosphodecaprenol beta-D-Mannosylphosphodecaprenol C56H92O9P 939 ModelSEED -1 1 0 null 0 -135.15 5.32231 16:15.2;7:12.65;13:1.58;11:14.6;15:13.54 7:-3.74;11:-3.51;15:-3.49;16:-2.9;2:-4.13 null null null OC[C@H]1O[C@@H](OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[C@H]([C@H]([C@@H]1O)O)O 16402;10409;12385;22810 C04150 BETA-D-MANNOSYLPHOSPHODECAPRENOL cpd02561 MNXM1616 trans-Cinnamoyl beta-D-glucoside trans-Cinnamoyl beta-D-glucoside C15H18O7 310 ModelSEED 0 1 0 null 0 -201.25 1.86797 14:13.53;7:12.65;15:15.19;11:14.6 7:-3.74;11:-3.51;13:-7.06;2:-4.12;14:-3.49;15:-2.9 null null null OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O CJGRGYBLAHPYOM-HOLMNUNMSA-N 16279;10721;11214;12880;27074 InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(20)15(21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+/t10-,12-,13+,14-,15+/m1/s1 C04164 TRANS-CINNAMOYL-BETA-D-GLUCOSE cpd02562 MNXM30138 (+)-Neomenthyl O-beta-D-glucoside (+)-Neomenthyl O-beta-D-glucoside C16H30O6 318 ModelSEED 0 1 0 null 0 -181.79 2.21522 22:15.2;17:12.65;20:14.6;21:13.54 17:-3.74;12:-5.64;3:-3.71;20:-3.51;21:-3.49;22:-2.9 null null null OC[C@H]1O[C@@H](O[C@H]2C[C@H](C)CC[C@H]2C(C)C)[C@@H]([C@H]([C@@H]1O)O)O GZSDZJZIZBGBON-YRDUFCKGSA-N 27934;18453;35 InChI=1S/C16H30O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h8-20H,4-7H2,1-3H3/t9-,10+,11+,12-,13-,14+,15-,16-/m1/s1 C04165 cpd02563 MNXM3756 (+/-)-6-Hydroxy-3-oxo-alpha-ionol (+/-)-6-Hydroxy-3-oxo-alpha-ionol C13H20O3 224 ModelSEED 0 1 0 null 0 -60.89 1.2797 9:18.54;5:13.32;16:15.3 14:-5.84;5:-3.53;16:-2.67 null null null C[CH](/C=C/C1(O)C(=CC(=O)CC1(C)C)C)O KPQMCAKZRXOZLB-KOIHBYQTSA-N 28258;11087;18464;69;49164;10020;49157 InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1 C01760;C04166 --6-HYDROXY-3-OXO-ALPHA-IONOL cpd02564 MNXM163611 (+/-)-trans-Acenaphthene-1,2-diol (+/-)-trans-Acenaphthene-1,2-diol C12H10O2 186 ModelSEED 0 1 0 null 0 10000000 10000000 11:13.27;13:14.62 11:-3.43;13:-3.43 null null null O[C@@H]1[C@@H](O)c2c3c1cccc3ccc2 ARGFAPRYULRPAN-RYUDHWBXSA-N InChI=1S/C12H10O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6,11-14H/t11-,12-/m0/s1 C04167 --TRANS-ACENAPHTHENE-12-DIOL cpd02565 MNXM165238 (+)-13alpha-Tigloyloxylupanine (+)-13alpha-Tigloyloxylupanine C20H30N2O3 346 ModelSEED 0 1 0 null 0 10000000 10000000 6:0.16;24:-6.88;5:8.26 null null null C/C=C(/C(=O)O[C@H]1CC[NH+]2[C@@H](C1)[C@@H]1C[C@H](C2)[C@@H]2N(C1)C(=O)CCC2)\C UPVPJQNTGLTBPC-SYRVDUKVSA-O InChI=1S/C20H30N2O3/c1-3-13(2)20(24)25-16-7-8-21-11-14-9-15(18(21)10-16)12-22-17(14)5-4-6-19(22)23/h3,14-18H,4-12H2,1-2H3/p+1/b13-3+/t14?,15?,16-,17+,18-/m0/s1 cpd02566 MNXM114261 23ddhb 2,3-Dihydroxy-2,3-dihydrobenzoate C7H7O4 155 ModelSEED -1 1 0 null 0 -125.71 1.18292 11:14.88;7:4.12;6:13.51 11:-3.28;6:-3.45 null null null O[C@H]1C=CC=C([C@@H]1O)C(=O)[O-] INCSWYKICIYAHB-WDSKDSINSA-M 15941;11420;11423;19311;877;48968;57576;58764 InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/p-1/t5-,6-/m0/s1 C04171 23ddhb DIHYDRO-DIOH-BENZOATE cpd02567 MNXM35017 2-Deoxy-D-ribose 1,5-bisphosphate 2-Deoxy-D-ribose 1,5-bisphosphate C5H10O10P2 292 ModelSEED -2 1 0 null 0 -566.78 1.19131 4:6.34;16:6.97;12:14.19;15:1.97;3:1.32 7:-4.04;12:-3.15 null null null O[C@H]1C[C@H](O[C@@H]1COP(=O)([O-])[O-])OP(=O)([O-])[O-] GBXLSZYXQQKEER-PYHARJCCSA-J 28767;1080;19557 InChI=1S/C5H12O10P2/c6-3-1-5(15-17(10,11)12)14-4(3)2-13-16(7,8)9/h3-6H,1-2H2,(H2,7,8,9)(H2,10,11,12)/p-4/t3-,4+,5?/m0/s1 C04175 cpd02568 MNXM2933 Bromoxynil Bromoxynil C7H2Br2NO 276 ModelSEED -1 1 0 null 0 19.36 5.7523 11:5.11 11:-8.58 null null null N#Cc1cc(Br)c(c(c1)Br)[O-] UPMXNNIRAGDFEH-UHFFFAOYSA-M 17192;11706;1396;19898;58046 InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H/p-1 C04178 35-DIBROMO-4-HYDROXYBENZONITRILE cpd02569 MNXM1638 33hmeoxobut 2-Oxo-3-hydroxyisovalerate C5H7O4 131 ModelSEED -1 1 0 null 0 -150.72 0.480015 8:3.01;7:13.79 7:-3.43 null null null O=C(C(O)(C)C)C(=O)[O-] DNOPJXBPONYBLB-UHFFFAOYSA-M 11812;17667;1522 InChI=1S/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)/p-1 C04181 3hmoa CPD-231 cpd02570 MNXM2196 Parapyruvate Parapyruvate C6H6O6 174 ModelSEED -2 1 0 null 0 -228.55 0.489329 11:2.61;3:18;6:3.46;4:13.96 10:-9.73;4:-3.81 null null null O=C(C(=O)[O-])CC(C(=O)[O-])(O)C YRWAMSXHYBBHFL-UHFFFAOYSA-L 17801;11997;1847;20383;58276 InChI=1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)/p-2 C06033 CPD-187 cpd02571 MNXM2947 DHICA DHICA C9H6NO4 192 ModelSEED -1 1 0 null 0 -105.96 1.64152 5:17.59;12:8.14;11:11.81;13:3.6 11:-6.33;12:-6.37 null null null Oc1cc2[nH]c(cc2cc1O)C(=O)[O-] YFTGOBNOJKXZJC-UHFFFAOYSA-M HMDB01253 5662665;5662670 16875;12081;2003;20515;49108 InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)/p-1 C04185 56-DIHYDROXYINDOLE-2-CARBOXYLATE cpd02572 MNXM1163 5cm2hm 5-Carboxymethyl-2-hydroxymuconate C8H5O7 213 ModelSEED -3 1 0 null 0 -240.1 1.18137 7:4.32;13:11.62;14:3;10:3.67 13:-6.28 null null null [O-]C(=O)C/C(=C/CC(=O)C(=O)[O-])/C(=O)[O-] HJIBROWPWNLWHX-IKENXXAYSA-K 15376;10741;20554;27028;2040;47960;47961 InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/p-3/b4-1+,5-2- C04186 5cmhm CPD-784 cpd02573 MNXM4399 5-Methyldeoxycytidine diphosphate 5-Methyldeoxycytidine diphosphate C10H15N3O10P2 399 ModelSEED -2 1 0 null 0 -513.95 1.87565 23:3.21;13:14.21;20:7.12;24:-16.09 13:-3.14;17:1.67;9:2.39;2:-7.35;3:-4.15 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O)[O-])[O-])n1cc(C)c(nc1=O)N SHFOWZBOBJJZAP-XLPZGREQSA-K 27964;12144;20611;2096;58541 InChI=1S/C10H17N3O10P2/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H2,11,12,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1 C04187 CPD-1110 cpd02574 MNXM407 5mdr1p methylthioribose-1-phosphate C6H11O7PS 259 ModelSEED -2 1 0 null 0 -347.5 1.48865 12:6.52;11:1.48;10:14.23;7:12.75 7:-3.74;10:-3.5;2:-4.07 null null null CSC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)OP(=O)([O-])[O-] JTFITTQBRJDSTL-KVTDHHQDSA-L 1237165 27859;12767;12769;12770;20614;20616;2102;30309;30310;30311;58533 InChI=1S/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/p-2/t3-,4-,5-,6-/m1/s1 C04188 5mdr1p CPD-444 cpd02575 MNXM50821 Dihydrostreptomycin 3''-phosphate Dihydrostreptomycin 3''-phosphate C21H44N7O15P 665 ModelSEED 2 1 0 null 0 -576 4.91208 40:6.66;9:12.58;39:1.7 19:7.81;38:11.35;36:-2.49;44:10.7;9:-3.87;22:-4.72 null null null OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]3NC(=[NH2+])N)O)NC(=[NH2+])N)O[C@H]([C@]2(O)CO)C)[C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])[NH2+]C ISHZQVDNXXXTHD-GOUKQLAUSA-O 27918;23768;4586 InChI=1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,21+/m0/s1 C04191 cpd02576 MNXM512077 Flavonol 3-O-D-xylosylgalactoside Flavonol 3-O-D-xylosylgalactoside C26H28O12 532 ModelSEED 0 1 0 null 0 -306.6 4.07776 21:15.28;22:13.42;31:14.71;32:13.92;18:12.89;28:12.37 28:-3.74;26:-3.61;21:-3.51;31:-3.51;22:-3.49;32:-3.37 null null null O[C@H]1[C@@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)Oc1c(oc2c(c1=O)cccc2)c1ccccc1 QBUWNMMELNULIT-SPIUOQJESA-N InChI=1S/C26H28O12/c27-14-10-34-25(21(32)18(14)29)35-11-16-19(30)20(31)22(33)26(37-16)38-24-17(28)13-8-4-5-9-15(13)36-23(24)12-6-2-1-3-7-12/h1-9,14,16,18-22,25-27,29-33H,10-11H2/t14-,16-,18+,19+,20+,21-,22-,25+,26+/m1/s1 C04193 cpd02577 MNXM17803 Flavonol 3-O-[beta-L-rhamnosyl-(1->6)-beta-D-glucoside] Flavonol 3-O-[beta-L-rhamnosyl-(1->6)-beta-D-glucoside] C27H32O15 596 ModelSEED 0 1 0 null 0 -434.38 4.17917 25:13.02;31:13.57;37:12.6;27:7.37;20:8.64;26:12.12 25:-3.74;37:-3.74;26:-6.29;40:-3.51;30:-3.51;31:-3.49 null null null null cpd02578 MNXM1879 Indole-3-acetyl-beta-1-D-glucoside Indole-3-acetyl-beta-1-D-glucoside C16H19NO7 337 ModelSEED 0 1 0 null 0 -192.81 2.20322 23:13.53;19:12.65;22:14.58;7:16.1;24:15.15 13:-7.37;19:-3.74;22:-3.51;15:-4.12;23:-3.49;24:-2.9 null null null null HHDMMUWDSFASNB-JZYAIQKZSA-N 17990;14448;14449;17758;18978;24805;5906;5907 InChI=1S/C16H19NO7/c18-7-11-13(20)14(21)15(22)16(23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2/t11-,13-,14+,15-,16+/m1/s1 C04197 CPD-1102 cpd02579 MNXM4627 Isovitexin 2''-O-beta-D-glucoside Isovitexin 2''-O-beta-D-glucoside C27H29O15 593 ModelSEED -1 1 0 null 0 -432.58 4.41349 42:8.73;10:6.85;30:12.53;8:10.84;37:13.1;18:13.64 30:-3.74;34:-3.51;18:-3.5;25:-3.49;37:-3.49;8:-3.93 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(=[O+])cc2c(c1[O-])c([O-])cc(o2)c1ccc(cc1)O RQTTXGQDIROLTQ-FLJXCGGLSA-M 17379;14483;24931;6071;58124;75432 InChI=1S/C27H30O15/c28-7-15-20(34)23(37)26(42-27-24(38)22(36)19(33)16(8-29)41-27)25(40-15)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/p-1/t15-,16-,19-,20-,22+,23+,24-,25+,26-,27?/m1/s1 C04199 ISOVITEXIN-2-O-B-D-GLUCOSIDE cpd02580 MNXM4648 L-Tyrosine methyl ester 4-sulfate L-Tyrosine methyl ester 4-sulfate C10H12NO6S 274 ModelSEED -1 1 0 null 0 -192.59 1.23788 16:-2.09 12:-7.5;9:6.97 null null null COC(=O)[C@H](Cc1ccc(cc1)OS(=O)(=O)[O-])N VBDFIILFQPTRLI-VIFPVBQESA-M 18103;13183;21414;6315;58377 InChI=1S/C10H13NO6S/c1-16-10(12)9(11)6-7-2-4-8(5-3-7)17-18(13,14)15/h2-5,9H,6,11H2,1H3,(H,13,14,15)/p-1/t9-/m0/s1 C04201 L-TYROSINE-METHYL-ESTER-4-SULFATE cpd02581 MNXM3664 p-Amino-N,N-dimethylaniline p-Amino-N,N-dimethylaniline C8H12N2 136 ModelSEED 0 1 0 null 0 52.76 1.47349 10:2.98;2:6.79 null null null CN(c1ccc(cc1)N)C BZORFPDSXLZWJF-UHFFFAOYSA-N 15783;12422;12533;21450;7073 InChI=1S/C8H12N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3 C04203 CPD0-1148 cpd02582 MNXM1487 2,3-Dihydroxy-N-benzoyl-L-serine 2,3-Dihydroxy-N-benzoyl-L-serine C10H10NO6 240 ModelSEED -1 1 0 null 0 -199.01 1.31372 16:2.48;15:15.22;11:11.84;7:16.37;6:7.58 11:-6.33;7:-4.7;15:-2.78;6:-6.56 null null null OC[C@@H](C(=O)[O-])NC(=O)c1cccc(c1O)O VDTYHTVHFIIEIL-LURJTMIESA-M 17455;12428;21467;7084;58154 InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/p-1/t6-/m0/s1 C04204 23dhbzs N-23-DIHYDROXYBENZOYL-L-SERINE cpd02583 MNXM4693 N-(3,4-Dichlorophenyl)-malonamate N-(3,4-Dichlorophenyl)-malonamate C9H6Cl2NO3 246 ModelSEED -1 1 0 null 0 -90.88 1.53004 4:13.1;14:3.31 4:-0.83 null null null O=C(Nc1ccc(c(c1)Cl)Cl)CC(=O)[O-] JEFJREKVJYACNK-UHFFFAOYSA-M 17318;12429;7086;49101 InChI=1S/C9H7Cl2NO3/c10-6-2-1-5(3-7(6)11)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)/p-1 C04205 N-34-DICHLOROPHENYLMALONATE cpd02584 MNXM4058 N-Benzoyl-4-hydroxyanthranilate N-Benzoyl-4-hydroxyanthranilate C14H10NO4 256 ModelSEED -1 1 0 null 0 -92.66 1.88025 3:15.77;14:9.45;10:3.87 14:-6.1;3:-0.96 null null null Oc1ccc(c(c1)NC(=O)c1ccccc1)C(=O)[O-] OZOUTQJDMGSCPN-UHFFFAOYSA-M 16606;12589;21678;7249;57833 InChI=1S/C14H11NO4/c16-10-6-7-11(14(18)19)12(8-10)15-13(17)9-4-2-1-3-5-9/h1-8,16H,(H,15,17)(H,18,19)/p-1 C04207 N-BENZOYL-4-HYDROXYANTHRANILATE cpd02585 MNXM4720 N-Benzoyl-4-O-methoxyanthranilate N-Benzoyl-4-O-methoxyanthranilate C15H12NO4 270 ModelSEED -1 1 0 null 0 -78.01 1.92297 10:3.85;3:15.55 3:-0.96;14:-6.39 null null null COc1ccc(c(c1)NC(=O)c1ccccc1)C(=O)[O-] NZSBJWOTLHVBNU-UHFFFAOYSA-M 28609;7248;36564;12590;21677 InChI=1S/C15H13NO4/c1-20-11-7-8-12(15(18)19)13(9-11)16-14(17)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)(H,18,19)/p-1 C04208 N-BENZOYL-4-METHOXYANTHRANILATE cpd02586 MNXM4681 N3-Oxalyl-L-2,3-diaminopropanoate N3-Oxalyl-L-2,3-diaminopropanoate C5H7N2O5 175 ModelSEED -1 1 0 null 0 -195.49 0.755669 5:1.53;11:2.77;7:15.35 7:-4.86;4:8.5 null null null [NH3+][C@H](C(=O)[O-])CNC(=O)C(=O)[O-] NEEQFPMRODQIKX-REOHCLBHSA-M 16399;12640;21223;21829;21830;7384;57758 InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/p-1/t2-/m0/s1 C04209 N3-OXALYL-L-23-DIAMINOPROPANOATE cpd02587 MNXM4045 cll_112 N5-(L-1-Carboxyethyl)-L-ornithine C8H16N2O4 204 ModelSEED 0 1 0 null 0 -155.13 1.03566 10:1.66;1:2.5 12:9.49;7:10.68 null null null [O-]C(=O)[C@H](CCC[NH2+][C@H](C(=O)[O-])C)[NH3+] DEGCDQUOHKYOQM-WDSKDSINSA-N 16770;12654;21841;7392;57889 InChI=1S/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,6-/m0/s1 C04210 CPD-307 cpd02588 MNXM4684 N6-[(Indol-3-yl)acetyl]-L-lysine N6-[(Indol-3-yl)acetyl]-L-lysine C16H21N3O3 303 ModelSEED 0 1 0 null 0 -50.72 1.75979 21:2.24;7:16.06;12:15.84 12:-0.21;20:9.53;2:-7.72 null null null O=C(Cc1c[nH]c2c1cccc2)NCCCC[C@@H](C(=O)[O-])[NH3+] FKIGOUKDKBOZID-ZDUSSCGKSA-N 17328;12662;21873;7419;58105 InChI=1S/C16H21N3O3/c17-13(16(21)22)6-3-4-8-18-15(20)9-11-10-19-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,19H,3-4,6,8-9,17H2,(H,18,20)(H,21,22)/t13-/m0/s1 C04211 CPD-1061 cpd02589 MNXM5245 3',5'-Cyclic nucleotide 3',5'-Cyclic nucleotide C5H7O6PR 195 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@H]2[C@H]([C@H]1O)OP(=O)(OC2)[O-] 18375;1331;14672;19833;58464 C04212 cpd02590 MNXM1722 hepdp all-trans-Heptaprenyl diphosphate C35H58O7P2 652 ModelSEED -2 1 0 null 0 -270.64 3.54677 43:7.12;42:1.72;39:2.5 null null null C/C(=C\CC/C(=C/CC/C(=C/COP(=O)(OP(=O)(O)[O-])[O-])/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C LSJLEXWXRKTZAJ-YUIIPXGZSA-K HMDB12187 17613;10191;12778;22342;53046;58206 InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/p-3/b30-17+,31-19+,32-21+,33-23+,34-25+,35-27+ C04216 hepdp ALL-TRANS-HEPTAPRENYL-DIPHOSPHATE cpd02591 MNXM2210 pendp pendp C25H42O7P2 516 ModelSEED -2 1 0 null 0 -326.82 2.53718 33:7.12;32:1.72;29:2.5 null null null C/C(=C\CC/C(=C/COP(=O)(OP(=O)(O)[O-])[O-])/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C JMVSBFJBMXQNJW-GIXZANJISA-K HMDB12231 16818;10195;12782;19785;22347;53048;57907 InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15+,24-17+,25-19+ C04217 pendp ALL-TRANS-PENTAPRENYL-DIPHOSPHATE cpd02592 MNXM3534 alpha,alpha'-Trehalose 6-mycolate alpha,alpha'-Trehalose 6-mycolate C44H82O13 818 ModelSEED 0 1 0 null 0 -383.1 3.90843 43:12.35;50:13.77;35:12.85;48:14.35;44:13.33;40:14.72 40:-3.51;48:-3.51;50:-3.49;44:-3.49;51:-2.9;55:-2.89 null null null CCCCCCCCCCCCCC[CH](C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)[CH](CCCCCCC/C=C/CCCCCC)O DIYJLQPZULMTGY-HNBCZZSGSA-N 18234;10199;12283;22363 InChI=1S/C44H82O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(46)32(28-26-24-22-20-18-16-14-12-10-8-6-4-2)42(53)54-31-35-37(48)39(50)41(52)44(56-35)57-43-40(51)38(49)36(47)34(30-45)55-43/h13,15,32-41,43-52H,3-12,14,16-31H2,1-2H3/b15-13+/t32?,33?,34-,35-,36-,37-,38+,39+,40-,41-,43-,44-/m1/s1 C04218 cpd02593 MNXM7888 alpha-D-Aldosyl beta-D-fructoside alpha-D-Aldosyl beta-D-fructoside C12H22O11 342 ModelSEED 0 1 0 null 0 -377.65 1.75022 14:14.18;21:14.58;10:13.79;22:13.36;17:12.81;9:12.27 10:-3.34;21:-3.51;22:-3.49;18:-2.9;23:-2.9;14:-3.52 null null null OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO)[CH]([CH]([CH]1O)O)O 18260;10228;12303;12304;22370 C04219 CPD-10463 cpd02594 MNXM4901 trans-1,2-Dihydrobenzene-1,2-diol trans-1,2-Dihydrobenzene-1,2-diol C6H8O2 112 ModelSEED 0 1 0 null 0 -44.3 1.34137 4:13.62;6:14.97 6:-3.27;4:-3.27 null null null O[C@@H]1C=CC=C[C@H]1O HMDB01164 10702;16740;27037 C04221 CPD-289 cpd02595 MNXM2870 p-Coumaroyl quinic acid p-Coumaroyl quinic acid C16H17O8 337 ModelSEED -1 1 0 null 0 -243.5 1.57057 23:15.13;21:3.36;7:9.4;20:13.89;24:13.25 24:-3.46;23:-3.14;20:-3.9;7:-5.95;12:-6.82 null null null O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)O)C(=O)[O-])/C=C/c1ccc(cc1)O BMRSEYFENKXDIS-OTCYKTEZSA-M 15937;10716;12866;27063;32351;57575;75500 InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/p-1/b6-3+/t11-,12-,14-,16+/m1/s1 C12208 4-COUMAROYLQUINATE cpd02596 MNXM3755 (+/-)-6-Hydroxy-3-oxo-alpha-ionone (+/-)-6-Hydroxy-3-oxo-alpha-ionone C13H18O3 222 ModelSEED 0 1 0 null 0 -54.42 1.33109 5:13.32;11:18.19;9:18.97 14:-5.58;16:-6.31;5:-3.53 null null null CC(=O)/C=C/C1(O)C(=CC(=O)CC1(C)C)C JJRYPZMXNLLZFH-URWSZGRFSA-N HMDB36819 18429;11088;18465;70;4372 InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m1/s1 C02533;C04223 cpd02597 MNXM1792 2mcacn cis-2-Methylaconitate C7H5O6 185 ModelSEED -3 1 0 null 0 -223.03 0.99087 12:3.87;10:5.61;8:2.25 null null null [O-]C(=O)C/C(=C(/C(=O)[O-])\C)/C(=O)[O-] NUZLRKBHOBPTQV-ARJAWSKDSA-K HMDB06357 16717;11084;18819;456;57872 InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3- C04225 2mcacn CPD-1136 cpd02598 MNXM2168 1,4,5,6-Tetrahydro-6-oxonicotinate 1,4,5,6-Tetrahydro-6-oxonicotinate C6H6NO3 140 ModelSEED -1 1 0 null 0 -96.35 1.01007 5:3.57;8:13.31 8:-2.81 null null null O=C1CCC(=CN1)C(=O)[O-] SDKCWSUZEUBWLP-UHFFFAOYSA-M 16453;11168;18925;533;57777 InChI=1S/C6H7NO3/c8-5-2-1-4(3-7-5)6(9)10/h3H,1-2H2,(H,7,8)(H,9,10)/p-1 C04226 CPD-283 cpd02599 MNXM3679 Octopamine Octopamine C8H12NO2 154 ModelSEED 1 1 0 null 0 -48.93 0.920618 8:14.28;11:9.64 8:-3.16;11:-5.96;10:8.98 null null null [NH3+]C[C@@H](c1ccc(cc1)O)O QHGUCRYDKWKLMG-UHFFFAOYSA-O HMDB04825 17134;11191;25655;571;44715;38479;44710;58025 InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/p+1 C04227 CPD-58 cpd02600 MNXM36238 Indole propanol phosphate Indole propanol phosphate C11H13NO4P 254 ModelSEED -1 1 0 null 0 -191.49 1.58301 7:16.17;15:1.81;16:6.8 2:-5.91 null null null [O-]P(=O)(OCCCc1c[nH]c2c1cccc2)[O-] NKEZSFZOUIIZFL-UHFFFAOYSA-L 28162;18975;43440;579 InChI=1S/C11H14NO4P/c13-17(14,15)16-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12H,3-4,7H2,(H2,13,14,15)/p-2 C04229 CPD-12164 cpd02601 MNXM180 2-Lysolecithin 2-Lysolecithin C9H19NO7PR 285 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH](COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)* 1524028;1524079;1602390;194236;428981;8848483 17504;11226;11605;11606;17896;18991;18996;52561;587;591;58168;64614 C04230 2-Lysophosphatidylcholines cpd02602 MNXM2175 2'-Deoxyribonucleoside diphosphate 2'-Deoxyribonucleoside diphosphate C5H9O9P2R 276 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(OP(=O)(O)[O-])OC[C@H]1O[C@H](C[C@@H]1O)* 17955;11396;19256;838 C04232 cpd02603 MNXM447 3-Lysolecithin 3-Lysolecithin C9H19NO7PR 285 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](OC(=O)*)COP(=O)(OCC[N+](C)(C)C)[O-] 975614 16728;11499;11844;1570;17014;17487;19437;19443;20100;984;989;57875 C04233 2-Acylglycero-Phosphocholines cpd02604 MNXM4283 2-Carboxy-D-arabinitol 1-phosphate 2-Carboxy-D-arabinitol 1-phosphate C6H11O10P 274 ModelSEED -2 1 0 null 0 -482.58 0.710558 5:12.39;16:6.86;15:1.76;7:14.76;12:13.62;9:3.37 5:-4.45;12:-3.37;14:-2.9;7:-3.65 null null null OC[C@H]([C@H]([C@@](C(=O)[O-])(COP(=O)([O-])[O-])O)O)O UJTMIRNFEXKGMS-ZMIZWQJLSA-K 17541;1035;11537;19494;58185 InChI=1S/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/p-3/t3-,4-,6-/m1/s1 C04234 2-CARBOXY-D-ARABINITOL-1-PHOSPHATASE cpd02605 MNXM1602 3c4mop 2-isopropyl-3-oxosuccinate C7H8O5 172 ModelSEED -2 1 0 null 0 -189.28 0.506293 11:2.99;9:5.27 6:-9.95 null null null [O-]C(=O)C(=O)[C@@H](C(=O)[O-])C(C)C HIIZAGQWABAMRR-BYPYZUCNSA-L HMDB12149 1467;17214;11765;19975 InChI=1S/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/p-2/t4-/m0/s1 C04236 3c4mop CPD-7100 cpd02606 MNXM484236 3-Hydroxy-3-methyl-2-oxopentanoate 3-Hydroxy-3-methyl-2-oxopentanoate C6H9O4 145 ModelSEED -1 1 0 null 0 -149.1 0.487978 5:13.52;9:3.16 5:-3.55 null null null [O-]C(=O)C(=O)C(CC)(O)C YJVOWRAWFXRESP-UHFFFAOYSA-M 28710;1523;20041;53338 InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1 C04237 cpd02607 MNXM38120 5-Fluorodeoxyuridine monophosphate 5-Fluorodeoxyuridine monophosphate C9H11FN2O8P 325 ModelSEED -1 1 0 null 0 10000000 10000000 20:7.03;9:6.42;13:14.23;19:1.78 3:-3.68;2:-7.22;9:-7.26;13:-3.14 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])n1cc(F)c(=O)nc1O HFEKDTCAMMOLQP-RRKCRQDMSA-L HMDB60394 2129 InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/p-2/t5-,6+,7+/m0/s1 C04242 CPD-6061 cpd02608 MNXM1902 6-Lactoyl-5,6,7,8-tetrahydropterin 6-Lactoyl-5,6,7,8-tetrahydropterin C9H13N5O3 239 ModelSEED 0 1 0 null 0 -36.55 2.59725 9:16.17;10:10.82;17:13.86 5:-2.12;10:-3.09;12:-6.26;17:-3.29;4:4.62 null null null O=C([CH]1CNc2c(N1)c(=O)[nH]c(n2)N)[CH](O)C HKCYZTKHPLJZDR-SRBOSORUSA-N HMDB02065 136565;17248;12222;20738;2207 InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,12,15H,2H2,1H3,(H4,10,11,13,14,17)/t3?,4-/m1/s1 C04244 HC01254 6-LACTOYL-5678-TETRAHYDROPTERIN cpd02609 MNXM152192 Amino acid(Tyr-, Trp-, Phe-, Leu-) Amino acid(Tyr-, Trp-, Phe-, Leu-) C35H43N5O9 677 ModelSEED -4 1 0 null 0 -150.13 4.19456 14:2.54;5:16.16 13:9.4;3:-6.32 null null null [O-]C(=O)[CH](Cc1c[nH]c2c1cccc2)[NH3+].[O-]C(=O)[CH](Cc1ccccc1)[NH3+].Oc1ccc(cc1)C[CH](C(=O)[O-])[NH3+].CC(C[CH](C(=O)[O-])[NH3+])C OCPCGTMWPUCGIE-UHFFFAOYSA-N 2645 InChI=1S/C11H12N2O2.C9H11NO3.C9H11NO2.C6H13NO2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;10-8(9(12)13)5-6-1-3-7(11)4-2-6;10-8(9(11)12)6-7-4-2-1-3-5-7;1-4(2)3-5(7)6(8)9/h1-4,6,9,13H,5,12H2,(H,14,15);1-4,8,11H,5,10H2,(H,12,13);1-5,8H,6,10H2,(H,11,12);4-5H,3,7H2,1-2H3,(H,8,9) cpd02610 MNXM5834 N-Acetyl-D-galactosamine 6-sulfate N-Acetyl-D-galactosamine 6-sulfate C8H14NO9S 300 ModelSEED -1 1 0 null 0 -327.13 1.74597 6:14.42;4:15.18;11:13.26;17:-1.98;8:11.94 4:-4.16;11:-3.49;6:-3.38;8:-4.13;7:-4.06 null null null CC(=O)N[C@H]1[C@H](O)O[C@@H]([C@@H]([C@@H]1O)O)COS(=O)(=O)[O-] WJFVEEAIYIOATH-JAJWTYFOSA-M 44395;44380;44392;63270 InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/p-1/t4-,5-,6+,7-,8-/m1/s1 C04255 cpd02611 MNXM91871 acgam1p N-Acetyl-D-glucosamine1-phosphate C8H14NO9P 300 ModelSEED -2 1 0 null 0 -425.13 1.60826 4:15.6;8:14.33;12:13.21;17:6.53;16:1.49;19:14.91 4:-4.19;5:-4.09;12:-3.49;19:-2.9;8:-3.38 null null null OC[C@H]1O[CH](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)O)NC(=O)C FZLJPEPAYPUMMR-RTRLPJTCSA-L HMDB01367 532204 7125 InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-2/t4-,5-,6-,7-,8?/m1/s1 C04256 acgam1p cpd02612 MNXM4708 acmanap N-Acetylmannosamine 6-phosphate C8H14NO9P 300 ModelSEED -2 1 0 null 0 -425.13 1.60826 18:6.77;11:13.28;17:1.78;4:15.61;6:14.57;8:11.94 4:-4.16;11:-3.49;6:-3.38;8:-4.13;7:-4.06 null null null CC(=O)N[C@@H]1[CH](O)O[C@@H]([C@H]([C@@H]1O)O)COP(=O)([O-])[O-] QDSLHWJDSQGPEE-WCTZXXKLSA-L HMDB01121 4085225 28273;21539;7142;58557;62165;62168 InChI=1S/C8H16NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H2,15,16,17)/p-2/t5-,6-,7-,8-/m1/s1 C04257 acmanap N-ACETYL-D-MANNOSAMINE-6P cpd02613 MNXM3662 Nalpha,Nalpha-Dimethyl-L-histidine Nalpha,Nalpha-Dimethyl-L-histidine C8H13N3O2 183 ModelSEED 0 1 0 null 0 -31.18 1.63078 10:1.36;6:13.1 9:9.75;4:6.45 null null null [O-]C(=O)[C@@H]([NH+](C)C)Cc1nc[nH]c1 IMOBSLOLPCWZKQ-ZETCQYMHSA-N 16029;12674;21910;7461;57610 InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1 C04259 NALPHANALPHA-DIMETHYL-L-HISTIDINE cpd02614 MNXM4182 S-(4-Bromophenyl)-mercaptopyruvate S-(4-Bromophenyl)-mercaptopyruvate C9H6BrO3S 274 ModelSEED -1 1 0 null 0 -62.53 1.71336 5:2.7;3:18.31 4:-9.9 null null null O=C(C(=O)[O-])CSc1ccc(cc1)Br QJDFZNIKGFGPCR-UHFFFAOYSA-M 17468;12735;22016;8934 InChI=1S/C9H7BrO3S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4H,5H2,(H,12,13)/p-1 C04264 S-4-BROMOPHENYL-MERCAPTOPYRUVATE cpd02615 MNXM40912 alpha,alpha'-Trehalose 6-palmitate alpha,alpha'-Trehalose 6-palmitate C28H52O12 580 ModelSEED 0 1 0 null 0 -391.53 3.32082 17:13.34;8:12.35;23:13.8;13:14.91;16:12.85;21:14.48 16:-3.74;21:-3.51;13:-3.51;23:-3.49;17:-3.49;24:-2.9 null null null CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O VNHFMAKRYDWMAF-FJUFGMPQSA-N InChI=1S/C28H52O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(30)37-17-19-22(32)24(34)26(36)28(39-19)40-27-25(35)23(33)21(31)18(16-29)38-27/h18-19,21-29,31-36H,2-17H2,1H3/t18-,19-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1 C04265 cpd02616 MNXM114266 dtdp4addg dTDP-4-amino-4,6-dideoxy-D-glucose C16H26N3O14P2 546 ModelSEED -1 1 0 null 0 -651.64 2.91691 20:2.48;33:14.66;24:1.68;9:9.48;30:12.8;13:14.05 9:-5.74;3:-3.68;30:-3.73;13:-3.14;35:8.74;33:-3.38 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)[NH3+])[O-])[O-])n1cc(C)c(=O)[nH]c1=O UIVJXHWSIFBBCY-OZZQZGJZSA-M 15952;10508;14079;23540;57582;68501;68523 InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-1/t7-,8+,9-,10-,11-,12+,13-,15?/m1/s1 C04268 CPD-472 cpd02618 MNXM2751 (6aR,11aR)-3,9-Dihydroxypterocarpan (6aR,11aR)-3,9-Dihydroxypterocarpan C15H12O4 256 ModelSEED 0 1 0 null 0 -77.26 3.5804 19:9.49;18:8.88 4:-6.99;18:-6.02;11:-6.26;19:-6 null null null Oc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1ccc(c2)O ODMIEGVTNZNSLD-WFASDCNBSA-N 15648;10934;18599;259 InChI=1S/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2/t12-,15-/m0/s1 C04271 CPD-4402 cpd02620 MNXM31875 (S)-Mandelonitrile beta-D-glucoside (S)-Mandelonitrile beta-D-glucoside C14H17NO6 295 ModelSEED 0 1 0 null 0 -153.8 5.22031 18:15.26;17:13.48;13:14.74;5:14.22;8:12.64 8:-3.74;13:-3.51;3:-3.98;17:-3.49;18:-2.9;2:-6.03 null null null OC[C@H]1O[C@@H](O[C@@H](c2ccccc2)C#N)[C@@H]([C@H]([C@@H]1O)O)O ZKSZEJFBGODIJW-YOVYLDAJSA-N HMDB34981 27761;18788;426 InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10-,11-,12+,13-,14-/m1/s1 C04273 cpd02621 MNXM32193 EPNP EPNP C9H9NO4 195 ModelSEED 0 1 0 null 0 10000000 10000000 14:-3.12;10:-6.72 null null null O=N(=O)c1ccc(cc1)OC[CH]1OC1 FPIGOBKNDYAZTP-UHFFFAOYSA-N 508 InChI=1S/C9H9NO4/c11-10(12)7-1-3-8(4-2-7)13-5-9-6-14-9/h1-4,9H,5-6H2 C04274 cpd02622 MNXM4216 1,2-Bis-O-sinapoyl-beta-D-glucoside 1,2-Bis-O-sinapoyl-beta-D-glucoside C28H32O14 592 ModelSEED 0 1 0 null 0 -362.5 3.79642 37:9.59;8:13.07;40:8.99;19:14.98;12:14.27 40:-5.42;37:-5.42;12:-3.49;5:-4.11;19:-2.9;8:-3.52 null null null OC[C@H]1O[C@@H](OC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)O KQDOTXAUJBODDM-STUNQXDBSA-N 27993;11142;18870;487 InChI=1S/C28H32O14/c1-36-16-9-14(10-17(37-2)23(16)32)5-7-21(30)41-27-26(35)25(34)20(13-29)40-28(27)42-22(31)8-6-15-11-18(38-3)24(33)19(12-15)39-4/h5-12,20,25-29,32-35H,13H2,1-4H3/b7-5+,8-6+/t20-,25-,26+,27-,28+/m1/s1 C04275 12-BIS-O-SINAPOYL-BETA-D-GLUCOSIDE cpd02623 MNXM4223 1,8-Diazacyclotetradecane-2,9-dione 1,8-Diazacyclotetradecane-2,9-dione C12H22N2O2 226 ModelSEED 0 1 0 null 0 10000000 10000000 13:15.06;3:14.59 3:-0.29;13:-0.29 null null null O=C1CCCCCNC(=O)CCCCCN1 HERSSAVMHCMYSQ-UHFFFAOYSA-N 16968;11183;18957;562 InChI=1S/C12H22N2O2/c15-11-7-3-1-5-9-13-12(16)8-4-2-6-10-14-11/h1-10H2,(H,13,16)(H,14,15) C04277 CPD-3921 cpd02624 MNXM3422 1-Guanidino-1-deoxy-scyllo-inositol 1-Guanidino-1-deoxy-scyllo-inositol C7H16N3O5 222 ModelSEED 1 1 0 null 0 -172.82 2.09175 12:15.54;8:14.16;11:13.48;6:12.83;15:14.86 11:-3.48;12:-3.48;8:-3.36;6:-3.36;14:11.26;4:-2.74 null null null O[C@@H]1[C@@H](NC(=[NH2+])N)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O LXQDZCCPYLOHOJ-CDRYSYESSA-O 17110;11256;19042;625;58016 InChI=1S/C7H15N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-6,11-15H,(H4,8,9,10)/p+1/t1-,2-,3+,4+,5-,6- C04280 CPD-7168 cpd02625 MNXM114091 1p3h5c 3-Hydroxy-L-1-pyrroline-5-carboxylate C5H6NO3 128 ModelSEED -1 1 0 null 0 -99.11 0.829978 9:14.38;7:3.72 9:-3.08;3:2.59 null null null [O-]C(=O)[C@@H]1C[C@H](C=N1)O WFOFKRKDDKGRIK-DMTCNVIQSA-M HMDB62585 6151;62612 InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/p-1/t3-,4+/m1/s1 C04281 1p3h5c PYRROLINE-HYDROXY-CARBOXYLATE cpd02626 MNXM1992 1-Pyrroline-4-hydroxy-2-carboxylate 1-Pyrroline-4-hydroxy-2-carboxylate C5H6NO3 128 ModelSEED -1 1 0 null 0 -100.55 1.05633 7:3.66;9:14.72 9:-2.93;3:0.53 null null null [O-]C(=O)C1=NC[CH](C1)O AOMLMYXPXUTBQH-UHFFFAOYSA-M HMDB02234 16352;11296;19094;684;57745 InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)/p-1 C04282 CPD-1128 cpd02627 MNXM2911 2'-Deoxyribonucleoside triphosphate 2'-Deoxyribonucleoside triphosphate C5H9O12P3R 355 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(OP(=O)(OP(=O)(O)[O-])[O-])OC[C@H]1O[C@H](C[C@@H]1O)* 16516;11397;19258;839 cpd02628 MNXM35091 2-Heptyl-4-hydroxyquinoline-N-oxide 2-Heptyl-4-hydroxyquinoline-N-oxide C16H21NO2 259 ModelSEED 0 1 0 null 0 10000000 10000000 11:7.88 8:1.22;11:-6.2 null null null CCCCCCCc1cc(O)c2c(n1=O)cccc2 NZPACTGCRWDXCJ-UHFFFAOYSA-N 28362;1103;19587;43264;43309 InChI=1S/C16H21NO2/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h7-8,10-12,18H,2-6,9H2,1H3 C04284 cpd02629 MNXM36096 3,5-Dibromo-4-hydroxyphenylpyruvate 3,5-Dibromo-4-hydroxyphenylpyruvate C9H4Br2O4 336 ModelSEED -2 1 0 null 0 -97.56 2.9928 14:2.4;4:15.96;13:6.75 12:-9.76;13:-7.4 null null null [O-]C(=O)C(=O)Cc1cc(Br)c(c(c1)Br)[O-] NJXFZTOQSMPMRY-UHFFFAOYSA-L 28128;1397;19899 InChI=1S/C9H6Br2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)/p-2 C04285 cpd02630 MNXM36119 3,5-Dinitro-4-hydroxyphenylpyruvate 3,5-Dinitro-4-hydroxyphenylpyruvate C9H4N2O8 268 ModelSEED -2 1 0 null 0 10000000 10000000 6:3.59;12:13.2;18:1.43 17:-9.76;6:-7.42 null null null [O-]C(=O)C(=O)Cc1cc(N(=O)=O)c(c(c1)N(=O)=O)[O-] AIXYOVZVCBPJAR-UHFFFAOYSA-L 27981;1407;19910 InChI=1S/C9H6N2O8/c12-7(9(14)15)3-4-1-5(10(16)17)8(13)6(2-4)11(18)19/h1-2,13H,3H2,(H,14,15)/p-2 C04286 DINITRO-4-HYDROXYPHENYLPYRUVATE cpd02631 MNXM114119 cbs_76 DKDI C6H8O5 160 ModelSEED 0 1 0 null 0 -164.54 0.999171 10:15.17;6:13.69;1:8.82;9:12.7;4:18.41 8:-9.77;10:-3.16;6:-3.5;4:-3.85 null null null O[C@@H]1CC(=C(C(=O)[C@H]1O)O)O SHFQRUVRUBHHRE-CJPQEGFPSA-N 28446;20887;4077;58691 InChI=1S/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4,6-7,9,11H,1H2/t2-,4+,6-/m1/s1 C04287;C06891 dkdi CPD-1133 cpd02632 MNXM2615 4-(3-Methylbut-2-enyl)-L-tryptophan 4-(3-Methylbut-2-enyl)-L-tryptophan C16H20N2O2 272 ModelSEED 0 1 0 null 0 -0.16 1.6536 17:2.33;7:16.09 2:-7.19;15:9.39 null null null CC(=CCc1cccc2c1c(c[nH]2)C[C@@H](C(=O)[O-])[NH3+])C MZSPRSJAOSKAAT-ZDUSSCGKSA-N 17619;11933;1766;20288;58209 InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-14-15(11)12(9-18-14)8-13(17)16(19)20/h3-6,9,13,18H,7-8,17H2,1-2H3,(H,19,20)/t13-/m0/s1 C04290 CPD-460 cpd02633 MNXM3860 4-(Dimethylamino)phenylazoxybenzene 4-(Dimethylamino)phenylazoxybenzene C14H15N3O 241 ModelSEED 0 1 0 null 0 10000000 10000000 13:-5.68;16:3.38 null null null CN(c1ccc(cc1)/N=N(\O)/c1ccccc1)C AVLLFBZLCFQWSX-ICFOKQHNSA-N 17467;11941;1772 InChI=1S/C14H15N3O/c1-16(2)13-10-8-12(9-11-13)15-17(18)14-6-4-3-5-7-14/h3-11H,1-2H3/b17-15- C04291 4-DIMETHYLAMINOPHENYLAZOXYBENZENE cpd02634 MNXM7002 5'-Phosphonucleoside 3'-diphosphate 5'-Phosphonucleoside 3'-diphosphate C5H9O13P3R 371 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@H]1[C@H](*)O[C@@H]([C@H]1OP(=O)(OP(=O)(O)[O-])[O-])COP(=O)([O-])[O-] 16612;12066;1978;20497 C04292 5-PHOSPHONUCLEOSIDE-3-DIPHOSPHATE cpd02635 MNXM4351 Chrysoeriol Chrysoeriol C16H12O6 300 ModelSEED 0 1 0 null 0 -132.87 2.50401 12:11.27;9:16.53;14:7.29;20:9.2 12:-3.82;10:-7.81;21:-6.58;14:-7.03;20:-5.53 null null null COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)[O-] SCZVLDHREVKTSH-UHFFFAOYSA-M HMDB30667 16514;12083;2006;20519;57799 InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3/p-1 C04293 574-TRIHYDROXY-3-METHOXYFLAVONE cpd02636 MNXM962 4mhetz 4-Methyl-5--2-hydroxyethyl-thiazole C6H9NOS 143 ModelSEED 0 1 0 null 0 -7.11 1.26853 9:15.72 5:3.12;9:-2.49 null null null Cc1ncsc1CCO BKAWJIRCKVUVED-UHFFFAOYSA-N HMDB32985 17957;12021;12022;12086;2011;20522;46320 InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 C04294 4mhetz THZ cpd02637 MNXM2973 Androstenediol Androstenediol C19H30O2 290 ModelSEED 0 1 0 null 0 -30 6.87511 21:18.2;20:19.38 21:-1.51;20:-0.77 null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2O)C)C1)C QADHLRWLCPCEKT-LOVVWNRFSA-N HMDB03818 2710 InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1 C04295 C04295 cpd02638 MNXM4514 CDP-4-dehydro-3,6-dideoxy-D-glucose CDP-4-dehydro-3,6-dideoxy-D-glucose C15H21N3O14P2 529 ModelSEED -2 1 0 null 0 -627.53 2.87035 29:12.39;20:2.36;14:14.38;24:1.64;30:13.58;9:12.99 17:-7.25;9:-3.6;14:-3.51;10:3.19;30:-3.41 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2O[C@H](C)C(=O)C[C@H]2O)[O-])[O-])O[C@H]([C@@H]1O)n1ccc(nc1=O)N DATWFRMXXZBEPM-DJVIQRSOSA-L 17817;13261;20862;3263;58283;70783;70800 InChI=1S/C15H23N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6,8-9,11-14,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-2/t6-,8-,9-,11-,12-,13-,14?/m1/s1 C04297 CPD-1078 cpd02639 MNXM2910 D-myo-Inositol 1,2-cyclic phosphate D-myo-Inositol 1,2-cyclic phosphate C6H10O8P 241 ModelSEED -1 1 0 null 0 -368.04 2.27098 13:14.34;14:13.5;15:15.3;4:1.78;11:12.81 11:-3.51;13:-3.51;15:-3.49;14:-3.49 null null null O[C@H]1[C@@H]2OP(=O)(O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)O)[O-] SXHMVNXROAUURW-FTYOSCRSSA-M HMDB01125;HMDB11748 18426;11221;11358;12891;19186;4274;58484 InChI=1S/C6H11O8P/c7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-10H,(H,11,12)/p-1/t1-,2-,3+,4+,5-,6+/m0/s1 C04299 CPD-1121 cpd02640 MNXM4258 Estradiol-17alpha 3-D-glucuronoside Estradiol-17alpha 3-D-glucuronoside C24H31O8 447 ModelSEED -1 1 0 null 0 -225.24 4.64004 29:14.96;26:12.67;31:3.3;30:13.62;18:19.38 26:-3.74;30:-3.54;22:-4.38;20:-8.39;18:-0.88;29:-3.52 null null null O[C@@H]1[C@@H](O)[C@H](Oc2ccc3c(c2)CC[CH]2[CH]3CCC3([CH]2CC[C@H]3O)C)O[C@@H]([C@H]1O)C(=O)[O-] MUOHJTRCBBDUOW-FNUZHIFDSA-M HMDB10349 15822;14218;23962;4863;57529 InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/p-1/t14-,15-,16+,17-,18+,19+,20-,21+,23-,24+/m1/s1 C04300 ESTRADIOL-ETCETERA-GLUCURONOSIDE cpd02641 MNXM63040 N(alpha)-t-Butoxycarbonyl-L-leucine N(alpha)-t-Butoxycarbonyl-L-leucine C11H20NO4 230 ModelSEED -1 1 0 null 0 -161.55 1.03146 2:15.06;7:4.4 2:-5.26 null null null CC(C[C@@H](C(=O)[O-])NC(=O)OC(C)(C)C)C MDXGYYOJGPFFJL-QMMMGPOBSA-M 28702;21443;7065 InChI=1S/C11H21NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/p-1/t8-/m0/s1 C04301 cpd02642 MNXM1489 pran N-5-phosphoribosyl-anthranilate C12H13NO9P 347 ModelSEED -3 1 0 null 0 -393.15 1.64507 12:13.21;2:12.15;22:6.78;18:4.49;8:14.48;21:1.78 2:-2.12;8:-3.6;12:-3.5;3:-3.75 null null null O[C@H]1[C@@H](O[C@@H]([C@H]1O)COP(=O)([O-])[O-])Nc1ccccc1C(=O)[O-] PMFMJXPRNJUYMB-GWOFURMSSA-K 18277;12431;12432;21472;21488;7091 InChI=1S/C12H16NO9P/c14-9-8(5-21-23(18,19)20)22-11(10(9)15)13-7-4-2-1-3-6(7)12(16)17/h1-4,8-11,13-15H,5H2,(H,16,17)(H2,18,19,20)/p-3/t8-,9-,10-,11-/m1/s1 C04302 pran N-5-PHOSPHORIBOSYL-ANTHRANILATE cpd02643 MNXM4722 Bz-Arg-p-nitroanilide Bz-Arg-p-nitroanilide C19H23N6O4 399 ModelSEED 1 1 0 null 0 10000000 10000000 2:11.58;11:15.15 23:-1.02;11:-3.3;2:-1.26;29:12.18 null null null O=C([C@H](NC(=O)c1ccccc1)CCCNC(=[NH2+])N)Nc1ccc(cc1)N(=O)=O RKDYKIHMFYAPMZ-MRXNPFEDSA-O 15766;12490;21680;7251;57505 InChI=1S/C19H22N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22)/p+1/t16-/m1/s1 C04303 N-BENZOYL-D-ARGININE-4-NITROANILIDE cpd02644 MNXM20161 P1,P2-Bis(5'-adenosyl) triphosphate P1,P2-Bis(5'-adenosyl) triphosphate C20H24N10O16P3 753 ModelSEED -3 1 0 null 0 10000000 10000000 29:-0.28;30:5.11;27:0.37 9:-3.78;48:4.18;15:3.6;44:-9.18;45:-3.18 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(OP(=O)(OP(=O)([O-])[O-])OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-] ARWCWVFBZSAGRB-UWWQKWQGSA-K 27529;21996;7873 InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-48(38,39)46-49(40,45-47(35,36)37)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,38,39)(H2,21,23,25)(H2,22,24,26)(H2,35,36,37)/p-3/t7-,8-,11-,12-,13-,14-,19-,20-,49?/m1/s1 C04307 cpd02645 MNXM12665 Phosphoenol-4-deoxy-3-tetrulosonate Phosphoenol-4-deoxy-3-tetrulosonate C4H5O7P 196 ModelSEED -2 1 0 null 0 -350.95 0.573992 4:12.98;10:1.27;12:6.37;7:3.48 4:-4.25 null null null [O-]C(=O)[CH](C(=C)OP(=O)([O-])[O-])O FPQJGWWGSNGINK-UHFFFAOYSA-K 8146 InChI=1S/C4H7O7P/c1-2(3(5)4(6)7)11-12(8,9)10/h3,5H,1H2,(H,6,7)(H2,8,9,10)/p-3 C04309 cpd02646 MNXM1690 cis-1,2-Dihydronaphthalene-1,2-diol cis-1,2-Dihydronaphthalene-1,2-diol C10H10O2 162 ModelSEED 0 1 0 null 0 -27.96 1.60172 8:13.34;12:14.78 8:-3.46;12:-3.29 null null null O[C@H]1C=Cc2c([C@H]1O)cccc2 QPUHWUSUBHNZCG-VHSXEESVSA-N 44343;10826;44340 InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1 C04314 CIS-12-DIHYDRONAPHTHALENE-12-DIOL cpd02647 MNXM6435 Galbeta1->3acyl1Gro Galbeta1->3acyl1Gro C10H17O9R 282 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](OC(=O)*)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O 18063;10643;12840;26693 C04315 cpd02648 MNXM4153 (1-Hydroxycyclohexan-1-yl)acetyl-CoA (1-Hydroxycyclohexan-1-yl)acetyl-CoA C29H45N7O18P3S 904 ModelSEED -3 1 0 null 0 -798.99 3.78336 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=C(NCCSC(=O)CC1(O)CCCCC1)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O PWNCFVRYBIYOCK-SVHODSNWSA-J 15448;10819;140;18506;57311 InChI=1S/C29H48N7O18P3S/c1-28(2,23(40)26(41)32-9-6-18(37)31-10-11-58-19(38)12-29(42)7-4-3-5-8-29)14-51-57(48,49)54-56(46,47)50-13-17-22(53-55(43,44)45)21(39)27(52-17)36-16-35-20-24(30)33-15-34-25(20)36/h15-17,21-23,27,39-40,42H,3-14H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,21-,22-,23+,27-/m1/s1 C04316 CPD-625 cpd02649 MNXM1256 1-Alkyl-sn-glycero-3-phosphocholine 1-Alkyl-sn-glycero-3-phosphocholine C8H19NO6PR 257 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@H](COP(=O)(OCC[N+](C)(C)C)[O-])O 30909;11242;11247;19016 C04317 ak2lgchol_hs 1-Alkyl-sn-glycero-3-phosphocholines cpd02650 MNXM4248 11-O-Demethyl-17-O-deacetylvindoline 11-O-Demethyl-17-O-deacetylvindoline C22H28N2O5 400 ModelSEED 0 1 0 null 0 10000000 10000000 29:9.72;22:14.13;18:11.36 7:5.42;29:-5.98;22:-3.49;26:-8.36;18:-4.39;9:-0.05 null null null COC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CC[NH+]3[C@@H]2[C@@]2([C@H]1N(C)c1c2ccc(c1)O)CC3 MNCVVTFLNVITRD-WQMAJOMYSA-O 16147;11309;19117;718;57657 InChI=1S/C22H28N2O5/c1-4-20-8-5-10-24-11-9-21(16(20)24)14-7-6-13(25)12-15(14)23(2)17(21)22(28,18(20)26)19(27)29-3/h5-8,12,16-18,25-26,28H,4,9-11H2,1-3H3/p+1/t16-,17+,18+,20+,21-,22-/m0/s1 C04318 11-O-DEMETHYL-17-O-DEACETYLVINDOLINE cpd02651 MNXM1617 3,4-Dihydro-2H-Pyrrole-2-carboxylate 3,4-Dihydro-2H-Pyrrole-2-carboxylate C5H6NO2 112 ModelSEED -1 1 0 null 0 -59.27 0.846195 7:19.87;5:1.82 4:6.07 null null null [O-]C(=O)[CH]1CCC=N1 DWAKNKKXGALPNW-UHFFFAOYSA-M HMDB01301;HMDB02240 113590;35305 1372;15893;11297;11689;19095;19873;26458;29066;17388;12409;18727;371 InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1 C03912;C04322 1pyr5c L-DELTA1-PYRROLINE_5-CARBOXYLATE cpd02652 MNXM36102 3,5-Dichloro-4-hydroxyphenylpyruvate 3,5-Dichloro-4-hydroxyphenylpyruvate C9H4Cl2O4 246 ModelSEED -2 1 0 null 0 -117.32 1.82175 14:2.3;13:6.45;4:15.64 13:-7.5;12:-9.76 null null null [O-]C(=O)C(=O)Cc1cc(Cl)c(c(c1)Cl)[O-] NPVWMTXVBADMFC-UHFFFAOYSA-L 28025;1399;19902 InChI=1S/C9H6Cl2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)/p-2 C04323 cpd02653 MNXM1054 4-Carboxy-2-hydroxy-cis,cis-muconate 4-Carboxy-2-hydroxy-cis,cis-muconate C7H3O7 199 ModelSEED -3 1 0 null 0 -243.27 1.29458 7:3.56;13:2.87;11:4.24;10:11.36 10:-6.71 null null null [O-]C(=O)C/C(=C/C(=O)C(=O)[O-])/C(=O)[O-] QWLUKZXOQAQUFQ-DXLKSGPOSA-K 17424;11965;1791;20323;58142 InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2+,4-1+ C04324 CPD-12849 cpd02654 MNXM960 4mpetz 4-Methyl-5--2-phosphoethyl-thiazole C6H8NO4PS 222 ModelSEED -2 1 0 null 0 -219.61 1.27223 12:6.79;11:1.73 5:2.59 null null null Cc1ncsc1CCOP(=O)([O-])[O-] OCYMERZCMYJQQO-UHFFFAOYSA-L 17857;12023;12024;1892;20439;30638;46182;58296 InChI=1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)/p-2 C04327 4mpetz THZ-P cpd02655 MNXM809 5,10-Methenyltetrahydromethanopterin 5,10-Methenyltetrahydromethanopterin C31H41N6O16P 784 ModelSEED -2 1 0 null 0 -529.04 3.48147 34:3.43;13:13.47;22:12.67;49:10.78;37:4.1;28:1.75 42:2.89;13:-3.47;22:-3.74;24:-3.51;49:-3.45 null null null [O-]C(=O)CC[C@@H](C(=O)[O-])OP(=O)(OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)OC[C@H]([C@H]([C@H](Cc1ccc(cc1)[N+]1=CN2[C@@H]([C@H]1C)[C@H](C)Nc1c2c(=O)[nH]c(n1)N)O)O)O)[O-] RANKJVUGLXUXOL-CAFBYHECSA-L 17975;12067;12070;12647;1988;20501;58337 InChI=1S/C31H43N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,12-14,17-20,22,24-26,30,38-39,42-44H,7-11H2,1-2H3,(H6-,32,33,34,35,40,41,45,46,47,48,49)/p-2/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1 C04330 METHENYLTETRAHYDROMETHANOPTERIN cpd02656 MNXM1313 dmlz 6-7-Dimethyl-8--1-D-ribityllumazine C13H17N4O6 326 ModelSEED -1 1 0 null 0 -124.62 2.62583 22:15.07;20:14.19;18:13.18;13:5.97;23:15.91 18:-3.23;7:-2.81;20:-3.48;23:-2.9;22:-3.36;4:-0.68 null null null OC[C@H]([C@H]([C@H](Cn1c(C)c(C)nc2c1nc(O)nc2=O)O)O)O SXDXRJZUAJBNFL-XKSSXDPKSA-M HMDB03826 17601;12185;20682;2154;58201 InChI=1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/p-1/t7-,8+,10-/m0/s1 C04332 dmlz DIMETHYL-D-RIBITYL-LUMAZINE cpd02657 MNXM3553 2,1' dianhydride 2,1' dianhydride C12H20O10 324 ModelSEED 0 1 0 null 0 -364.54 7.22961 20:15.23;14:14.73;21:14.26;13:13.78;22:12.8;11:12.23 20:-2.9;14:-2.9;22:-3.85;11:-3.85;21:-3.52;13:-3.52 null null null OC[C@H]1O[C@]2([C@H]([C@@H]1O)O)CO[C@]1(CO2)O[C@@H]([C@H]([C@@H]1O)O)CO DKOQIDXJOZQKIG-IYDDCBTQSA-N 17618;13915;22895;3123 InChI=1S/C12H20O10/c13-1-5-7(15)9(17)11(21-5)3-20-12(4-19-11)10(18)8(16)6(2-14)22-12/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12+/m1/s1 C04333 cpd02658 MNXM4724 N(alpha)-Benzyloxycarbonyl-L-leucine N(alpha)-Benzyloxycarbonyl-L-leucine C14H18NO4 264 ModelSEED -1 1 0 null 0 -124.5 1.16224 4:14.89;6:4.16 4:-5.26 null null null CC(C[C@@H](C(=O)[O-])NC(=O)OCc1ccccc1)C USPFMEKVPDBMCG-LBPRGKRZSA-M 28282;12677;21441;7064;58558 InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/p-1/t12-/m0/s1 C04335 CPD-199 cpd02659 MNXM95382 N-Glycolyl-D-mannosamine 6-phosphate N-Glycolyl-D-mannosamine 6-phosphate C8H15NO10P 316 ModelSEED -1 1 0 null 0 -461.36 1.64586 19:6.77;15:13.8;8:11.93;11:13.15;18:1.78;6:14.63 15:-3.34;4:-4.66;11:-3.49;6:-3.38;8:-4.13;7:-4.06 null null null OCC(=O)N[C@@H]1[C@H](O)O[C@@H]([C@H]([C@@H]1O)O)COP(=O)([O-])[O-] VKPOEZPMXKUZBS-BOSCHMPASA-L InChI=1S/C8H16NO10P/c10-1-4(11)9-5-7(13)6(12)3(19-8(5)14)2-18-20(15,16)17/h3,5-8,10,12-14H,1-2H2,(H,9,11)(H2,15,16,17)/p-2/t3-,5+,6-,7-,8-/m1/s1 C04336 cpd02660 MNXM64537 Ngamma-Nitro-L-arginine methyl ester Ngamma-Nitro-L-arginine methyl ester C7H17N5O4 235 ModelSEED 2 1 0 null 0 10000000 10000000 12:9.52 7:-7.5;13:6.09;4:7.14;10:-4.87 null null null COC(=O)[C@H](CCCNC(=N)NN(=O)=O)[NH3+] KCWZGJVSDFYRIX-YFKPBYRVSA-P 131183;7549 InChI=1S/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/p+2/t5-/m0/s1 C04337 cpd02661 MNXM114295 dtdp4addg dTDP-4-amino-4,6-dideoxy-D-galactose C16H26N3O14P2 546 ModelSEED -1 1 0 null 0 -651.64 2.91691 20:2.48;33:14.66;24:1.68;9:9.48;30:12.8;13:14.05 9:-5.74;3:-3.68;30:-3.73;13:-3.14;35:8.74;33:-3.38 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)[NH3+])[O-])[O-])n1cc(C)c(=O)[nH]c1=O UIVJXHWSIFBBCY-WDQPOOCWSA-M 15972;10507;14078;23539;57596;68492;68516 InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-1/t7-,8+,9-,10-,11+,12+,13-,15?/m1/s1 C04346 dtdp4addg TDP-D-FUCOSAMINE cpd02662 MNXM1611 malylcoa Malyl-CoA C25H35N7O20P3S 879 ModelSEED -5 1 0 null 0 -900.08 3.56297 30:2.56;55:3.3;21:1.46;26:2;22:6.72 8:-3.48;9:-9.18;17:4.03 null null null O=C(NCCSC(=O)C[C@@H](C(=O)[O-])O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O HJQWLHMLMCDAEL-ZTGLTYRUSA-I HMDB01021 15454;10886;14572;18565;207;57317 InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/p-5/t12-,13+,17+,18+,19-,23+/m0/s1 C04348 CPD-208 cpd02663 MNXM1709 46dh25dohxn 2,5-Diketo-3-deoxy-D-gluconate C6H7O6 175 ModelSEED -1 1 0 null 0 -212.12 0.541441 4:13.2;11:2.74;10:14.45;2:13.96 10:-3.23;9:-9.76;7:-8.46;4:-3.48 null null null OCC(=O)[C@H](CC(=O)C(=O)[O-])O IBGYNIRCYXIAON-VKHMYHEASA-M 15623;18579;229;29071;10901;11790;20004 InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,7-8H,1-2H2,(H,11,12)/p-1/t3-/m0/s1 C04349 CPD-343 cpd02664 MNXM37548 (E)-4-Hydroxyphenylacetaldehyde-oxime (E)-4-Hydroxyphenylacetaldehyde-oxime C8H9NO2 151 ModelSEED 0 1 0 null 0 -18.86 3.29088 10:9.5;11:12.87 11:-3.73;10:-5.96;9:6.72 null null null O/N=C/Cc1ccc(cc1)O TVXJJNJGTDWFLD-RMKNXTFCSA-N 15665;12013;1873;20418;15666;10953;18628;278 InChI=1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6+ C04350 CPD-2205 cpd02665 MNXM3763 (R)-2-Methylimino-1-phenylpropan-1-ol (R)-2-Methylimino-1-phenylpropan-1-ol C10H13NO 163 ModelSEED 0 1 0 null 0 19.68 3.29085 11:13.33 9:6.97;11:-3.53 null null null O[C@@H](/C(=N/C)/C)c1ccccc1 WJOBFSVTSCWIDG-JTQLQIEISA-N 16825;12407;18655;314 InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-7,10,12H,1-2H3/t10-/m0/s1 C04351 CPD-2221 cpd02666 MNXM483 4ppcys (R)-4'-Phosphopantothenoyl-L-cysteine C12H20N2O9PS 400 ModelSEED -3 1 0 null 0 -427.284 1.57677 23:3.01;4:12.78;15:6.79;14:1.77;25:10.05;8:15.46 18:-4.62;8:-0.31;25:-9.63;4:-3.77 null null null SC[C@@H](C(=O)[O-])NC(=O)CCNC(=O)[C@@H](C(COP(=O)([O-])[O-])(C)C)O XQYALQVLCNHCFT-CBAPKCEASA-K HMDB01117 196834 15769;10987;12438;21461;328;59458;57507 InChI=1S/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/p-3/t7-,9-/m0/s1 C04352 4ppcys R-4-PHOSPHOPANTOTHENOYL-L-CYSTEINE cpd02667 MNXM1011 (Z)-4-Hydroxyphenylacetaldehyde-oxime (Z)-4-Hydroxyphenylacetaldehyde-oxime C8H9NO2 151 ModelSEED 0 1 0 null 0 -18.86 3.29088 10:9.5;11:12.87 11:-3.73;10:-5.96;9:6.72 null null null O/N=C\Cc1ccc(cc1)O TVXJJNJGTDWFLD-TWGQIWQCSA-N 15667;11082;11083;18816;454 InChI=1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6- C04353 CPD-1041 cpd02668 MNXM164016 1,2-beta-D-Glucuronosyl-D-glucuronate 1,2-beta-D-Glucuronosyl-D-glucuronate C12H16O13 368 ModelSEED -2 1 0 null 0 -463.2 2.95081 8:12.59;15:13.17;19:3.47;17:11.6;24:2.86;18:13.7 8:-3.74;17:-4.27;22:-3.54;18:-3.54;13:-3.52;15:-3.52 null null null O[CH]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O)O)O IMNADAQGVSDVMI-MUAZRATOSA-L InChI=1S/C12H18O13/c13-1-2(14)7(10(20)21)24-12(5(1)17)25-8-4(16)3(15)6(9(18)19)23-11(8)22/h1-8,11-17,22H,(H,18,19)(H,20,21)/p-2/t1-,2-,3-,4-,5+,6-,7-,8+,11?,12-/m0/s1 C04354 cpd02669 MNXM32445 1-(3,4-Dimethylphenyl)ethane-1,2-diol 1-(3,4-Dimethylphenyl)ethane-1,2-diol C10H14O2 166 ModelSEED 0 1 0 null 0 -47.96 1.09788 8:13.84;11:15.66 8:-3.29;11:-2.89 null null null OC[CH](c1ccc(c(c1)C)C)O KVNYZDJRJUBWOJ-UHFFFAOYSA-N InChI=1S/C10H14O2/c1-7-3-4-9(5-8(7)2)10(12)6-11/h3-5,10-12H,6H2,1-2H3 1-34-DIMETHYLPHENYLETHANE-12-DIOL cpd02670 MNXM4231 1-Deoxy-D-altro-heptulose 7-phosphate 1-Deoxy-D-altro-heptulose 7-phosphate C7H14O9P 273 ModelSEED -1 1 0 null 0 -430.11 0.840137 4:6.77;12:11.75;15:15.48;13:14.52;11:13.61;3:1.78 11:-3.49;15:-3.79;13:-3.52 null null null O[C@@H]([C@H]([C@H]([C@@H](C(=O)C)O)O)O)COP(=O)([O-])[O-] QIIZYFWCULOBMW-GBNDHIKLSA-L 16421;11253;19037;620;57764 InChI=1S/C7H15O9P/c1-3(8)5(10)7(12)6(11)4(9)2-16-17(13,14)15/h4-7,9-12H,2H2,1H3,(H2,13,14,15)/p-2/t4-,5-,6-,7+/m1/s1 C04359 1-DEOXY-D-ALTRO-HEPTULOSE-7-PHOSPHATE cpd02671 MNXM723194 1-O,2-O,6-O-Trigalloyl-beta-D-glucose 1-O,2-O,6-O-Trigalloyl-beta-D-glucose C27H24O18 636 ModelSEED 0 1 0 null 0 -584.85 4.56764 45:7.81;39:7.34;38:6.86;34:11.53;31:11.04;43:12.03 35:-5.9;32:-5.9;34:-5.9;43:-5.9;31:-5.9;45:-6.71 null null null O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O LLENXGNWVNSBQG-VFTFQOQOSA-M 27395;18976;649 InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/p-1/t17-,21-,22+,23-,27+/m1/s1 C04360 CPD-8947 cpd02672 MNXM4321 3-(2-Carboxyethenyl)-cis,cis-muconate 3-(2-Carboxyethenyl)-cis,cis-muconate C9H5O6 209 ModelSEED -3 1 0 null 0 -183.89 1.71781 14:4.73;11:3.54;9:4.13 null null null [O-]C(=O)/C=C(\C=C/C(=O)[O-])/C=C/C(=O)[O-] WKDXBDTUVVLFQV-CCAGOZQPSA-K 16281;11717;1421;19920;57713 InChI=1S/C9H8O6/c10-7(11)3-1-6(5-9(14)15)2-4-8(12)13/h1-5H,(H,10,11)(H,12,13)(H,14,15)/p-3/b3-1-,4-2- C04366 CPD-1069 cpd02673 MNXM4322 3-(3,5-Diiodo-4-hydroxyphenyl)lactate 3-(3,5-Diiodo-4-hydroxyphenyl)lactate C9H7I2O4 433 ModelSEED -1 1 0 null 0 -88.54 2.84702 14:3.15;13:7.26;12:14.2 12:-3.73;13:-6.97 null null null O[CH](C(=O)[O-])Cc1cc(I)c(c(c1)I)O ZPJHINFPRQWKIH-UHFFFAOYSA-L HMDB59636 16122;11722;1426;19927;57647 InChI=1S/C9H8I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,12-13H,3H2,(H,14,15)/p-2 C04367 DIIODO-HYDROXYPHENYL-LACTATE cpd02674 MNXM4326 beta-Tyrosine beta-Tyrosine C9H11NO3 181 ModelSEED 0 1 0 null 0 -90.53 0.901239 11:3.57;13:9.2 13:-5.96;6:10.14 null null null [NH3+][CH](c1ccc(cc1)O)CC(=O)[O-] JYPHNHPXFNEZBR-UHFFFAOYSA-N HMDB03831 16939;11757;1450;19961;19960;57956 InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) C04368 CPD-16631 cpd02675 MNXM3847 3-Mercapto-2-mercaptomethylpropanoate 3-Mercapto-2-mercaptomethylpropanoate C4H7O2S2 151 ModelSEED -1 1 0 null 0 -76.268 1.2979 5:4.56;7:9.87;8:10.49 8:-9.59;7:-9.59 null null null SCC(C(=O)[O-])CS KRHAHEQEKNJCSD-UHFFFAOYSA-M HMDB35716 17919;11846;1571;20101;58322 InChI=1S/C4H8O2S2/c5-4(6)3(1-7)2-8/h3,7-8H,1-2H2,(H,5,6)/p-1 C04371 3-MERCAPTO-2-MERCAPTOMETHYLPROPANOATE cpd02676 MNXM163670 3-O-L-Alanyl-1-O-phosphatidylglycerol 3-O-L-Alanyl-1-O-phosphatidylglycerol C10H18NO10PR 344 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@H](COP(=O)(OC[C@H](OC(=O)*)COC(=O)*)[O-])COC(=O)[C@@H]([NH3+])C 17511;11749;1613;19947;60524 C04372 3-O-L-ALANYL-1-O-PHOSPHATIDYLGLYCEROL cpd02677 MNXM2192 Etiocholan-3alpha-ol-17-one Etiocholan-3alpha-ol-17-one C19H30O2 290 ModelSEED 0 1 0 null 0 -42.82 7.18123 21:18.3;16:19.96 21:-1.36;19:-7.48 null null null O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C QGXBDMJGAMFCBF-BNSUEQOYSA-N HMDB00490 28195;11904;1710;20236;40622 InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1 C04373 ahandrostan 3-ALPHA-HYDROXY-5-BETA-ANDROSTAN-17-ONE cpd02678 MNXM453 fgam N-Formyl-GAR C8H13N2O9P 313 ModelSEED -2 1 0 null 0 -417.4 1.81227 18:6.77;14:15.67;7:12.92;4:14.6;17:1.78;10:13.91 2:-3.76;7:-3.6;10:-3.5;4:-5.44;14:-3.13 null null null O=CNCC(=O)N[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-] VDXLUNDMVKSKHO-ZRTZXPPTSA-L HMDB01308;HMDB06476 111354 18272;12635;1982;20498;42411;58426 InChI=1S/C8H15N2O9P/c11-3-9-1-5(12)10-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H,9,11)(H,10,12)(H2,15,16,17)/p-2/t4-,6-,7-,8?/m1/s1 C04376 fgam 5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE cpd02679 MNXM667 5,10-Methylenetetrahydromethanopterin 5,10-Methylenetetrahydromethanopterin C31H42N6O16P 785 ModelSEED -3 1 0 null 0 -525.72 3.4677 37:3.7;13:13.47;22:12.67;34:2.93;49:10.8;28:1.75 13:-3.47;22:-3.74;24:-3.51;49:-3.18;42:4.62 null null null [O-]C(=O)CC[C@@H](C(=O)[O-])OP(=O)(OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)OC[C@H]([C@H]([C@H](Cc1ccc(cc1)N1CN2[C@@H]([C@H]1C)[C@H](C)Nc1c2c(=O)[nH]c(n1)N)O)O)O)[O-] GBMIGEWJAPFSQI-CAFBYHECSA-K HMDB60401 16568;12072;12648;1990;20504;57818 InChI=1S/C31H45N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,33,34,35,45)/p-3/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1 C04377 METHYLENETETRAHYDROMETHANOPTERIN cpd02680 MNXM39059 7-alpha-D-Ribosyladenine 5'-phosphate 7-alpha-D-Ribosyladenine 5'-phosphate C10H13N5O7P 346 ModelSEED -1 1 0 null 0 -257.85 3.03334 22:6.77;21:1.77;16:12.87;18:14.27 9:3.53;18:-3.51;16:-3.66;7:-2.54;10:-7.44 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1c(N)ncn2)COP(=O)([O-])[O-] NVOIXARBSSLBAS-KQYNXXCUSA-L 2285 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)14-3-15(5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1 C04378 cpd02681 MNXM3888 9,11alpha-Epoxypregn-4-ene-3,20-dione 9,11alpha-Epoxypregn-4-ene-3,20-dione C21H28O3 328 ModelSEED 0 1 0 null 0 10000000 10000000 16:19.84;23:19.2 24:-7.36;5:-3.3;22:-5.09 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@]32O[C@@H]3C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C FFMULFMLARAIRH-OUZKAEIWSA-N 17206;12270;20818;2331 InChI=1S/C21H28O3/c1-12(22)15-6-7-16-17-5-4-13-10-14(23)8-9-20(13,3)21(17)18(24-21)11-19(15,16)2/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19-,20+,21+/m1/s1 C04379 911-ALPHA-EPOXYPREGN-4-ENE-320-DIONE cpd02682 MNXM40277 Adenosine 5'-(gamma-thio)triphosphate Adenosine 5'-(gamma-thio)triphosphate C10H13N5O12P3S 520 ModelSEED -3 1 0 null 0 10000000 10000000 30:4.5;22:2.44;14:13.03;26:0.99;29:1.72 14:-3.66;6:-3.48;9:-9.18;15:3.8 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=S)([O-])[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N NLTUCYMLOPLUHL-KQYNXXCUSA-J 27575;22243;2476;34527;40663;40964 InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/p-4/t4-,6-,7-,10-/m1/s1 ATPGAMMAS cpd02683 MNXM50823 Dihydrostreptomycin 3'alpha-phosphate Dihydrostreptomycin 3'alpha-phosphate C21H44N7O15P 665 ModelSEED 2 1 0 null 0 -576 4.91208 44:12.58;42:6.75;43:1.78 38:8.12;34:11.32;36:10.69;32:-1.88;44:-3.88;20:-3.11 null null null OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]3NC(=[NH2+])N)O)NC(=[NH2+])N)O[C@H]([C@]2(O)COP(=O)([O-])[O-])C)[C@H]([C@@H]([C@H]1O)O)[NH2+]C CYLJNXXMQIXPAD-PQMJGINDSA-O 28703;23770;4588 InChI=1S/C21H42N7O14P/c1-5-6(4-38-43(35,36)37)16(41-18-10(26-2)14(33)11(30)7(3-29)40-18)19(39-5)42-17-9(28-21(24)25)12(31)8(27-20(22)23)13(32)15(17)34/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/p+1/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16+,17+,18-,19-/m0/s1 C04382 cpd02684 MNXM5158 Flavonol 3-O-(6-O-malonyl-beta-D-glucoside) Flavonol 3-O-(6-O-malonyl-beta-D-glucoside) C24H21O11 485 ModelSEED -1 1 0 null 0 -301.62 3.02851 34:3.49;28:13.56;24:12.65;27:14.93 32:-7.17;24:-3.74;27:-3.51;28:-3.49;17:-4.11;6:-8.42 null null null [O-]C(=O)CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)cccc3)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O 17155;14567;25137;6663;58034 C04385 Flavonol-3-O-6-O-Malonyl-B-D-Glu cpd02685 MNXM1759 26dapime N-acetyl-LL-2,6-diaminopimelate C9H15N2O5 231 ModelSEED -1 1 0 null 0 -193.28 0.825424 15:2;7:3.42;3:15.61 3:-4.36;14:9.53 null null null CC(=O)N[C@H](C(=O)[O-])CCC[C@@H](C(=O)[O-])[NH3+] KYVLWJXMCBZDRL-BQBZGAKWSA-M 18317;12578;21875;49004;21876;7410;58767 InChI=1S/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-1/t6-,7-/m0/s1 C04390 n6all26d CPD-1771 cpd02686 MNXM12557 XppppX XppppX C20H22N8O23P4 866 ModelSEED -4 1 0 null 0 -1078.86 5.59003 53:7.81;23:2.34;15:7.21;31:1.03;27:0.54;35:3.23 53:-6.43;15:-6.43;6:-1;49:-1 null null null O=c1[nH]c(=O)c2c([nH]1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]c(=O)[nH]c2=O)[O-])[O-])[O-])[O-] PNTZPNDMKHCLNV-MHARETSRSA-J HMDB03834 28400;22001;7878 InChI=1S/C20H26N8O23P4/c29-9-5(47-17(11(9)31)27-3-21-7-13(27)23-19(35)25-15(7)33)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(30)12(32)18(48-6)28-4-22-8-14(28)24-20(36)26-16(8)34/h3-6,9-12,17-18,29-32H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,23,25,33,35)(H2,24,26,34,36)/p-4/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 C04392 cpd02687 MNXM20374 Peptideglycan(N-acetyl-D-glucosamine) Peptideglycan(N-acetyl-D-glucosamine) C34H60N8O18 868 ModelSEED 0 1 0 null 0 -563.92 5.12929 58:2.84;32:13.2;28:14.06;25:14.54;38:15.04;16:11.94 25:-4.56;47:3.83;32:-3.49;60:10.2;28:-3.38;16:-4.13 null null null *NC(=O)[C@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)*)[C@@H](CO)O[C@H]([C@@H]1NC(=O)C)O*)C CKCOYJUVSJOCOA-DCHKRTDBSA-N 8006 InChI=1S/C34H60N8O18/c1-13(28(49)42-19(12-56-36)31(52)41-18(8-6-7-9-35)30(51)38-14(2)32(53)54)37-29(50)15(3)57-27-23(40-17(5)46)33(55)58-21(11-44)26(27)60-34-22(39-16(4)45)25(48)24(47)20(10-43)59-34/h13-15,18-27,33-34,43-44,47-48,55H,6-12,35-36H2,1-5H3,(H,37,50)(H,38,51)(H,39,45)(H,40,46)(H,41,52)(H,42,49)(H,53,54)/t13-,14+,15+,18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,33+,34-/m0/s1 C04394 cpd02688 MNXM4818 S-Methyl-3-phospho-1-thio-D-glycerate S-Methyl-3-phospho-1-thio-D-glycerate C4H8O6PS 215 ModelSEED -1 1 0 null 0 -323.38 0.935327 4:6.77;9:12.66;3:1.78 9:-3.83;11:-6.4 null null null CSC(=O)[C@@H](COP(=O)([O-])[O-])O VSSDMJHMYISZJU-GSVOUGTGSA-L 15880;12749;22055;8964;57551 InChI=1S/C4H9O6PS/c1-12-4(6)3(5)2-10-11(7,8)9/h3,5H,2H2,1H3,(H2,7,8,9)/p-2/t3-/m1/s1 C04399 S-METHYL-3-PHOSPHO-1-THIO-D-GLYCERATE cpd02689 MNXM44027 beta-D-Glucosyl-1-phosphoundecaprenol beta-D-Glucosyl-1-phosphoundecaprenol C61H100O9P 1007 ModelSEED -1 1 0 null 0 -107.06 5.80841 71:15.2;63:12.65;68:1.58;67:14.6;70:13.54 63:-3.74;67:-3.51;70:-3.49;71:-2.9;58:-4.13 null null null OC[C@H]1O[C@@H](OP(=O)(OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)[O-])[C@@H]([C@H]([C@@H]1O)O)O IGWCSVFNNDSUBK-AHBBERBXSA-M 28690;10402;22800 InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/p-1/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58-,59+,60-,61+/m1/s1 C04403 cpd02690 MNXM4120 trans-4-Hydroxycyclohexanecarboxylate trans-4-Hydroxycyclohexanecarboxylate C7H11O3 143 ModelSEED -1 1 0 null 0 -102.2 1.09131 5:4.51;10:18.16 10:-1.42 null null null O[C@@H]1CC[C@H](CC1)C(=O)[O-] HCFRWBBJISAZNK-IZLXSQMJSA-M 16817;10715;12865;27062;57906 InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/p-1/t5-,6- C04404 4-HYDROXYCYCLOHEXANECARBOXYLATE cpd02691 MNXM701 3hmbcoa 2-methyl-3-hydroxy-butyryl-CoA C26H40N7O18P3S 864 ModelSEED -4 1 0 null 0 -820.82 3.58355 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=C(NCCSC(=O)[C@H]([C@@H](O)C)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O PEKYNTFSOBAABV-LQUDNSJZSA-J HMDB01356;HMDB02029 15449;10871;18552;18553;191;57312 InChI=1S/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t13-,14-,15+,18+,19+,20-,24+/m0/s1 C04405 3hmbcoa 2-METHYL-3-HYDROXY-BUTYRYL-COA cpd02692 MNXM1372 cmusa 2-Amino-3-carboxymuconate semialdehyde C7H5NO5 183 ModelSEED -2 1 0 null 0 -147.03 1.31716 8:3.45;10:2.38;7:15.43 13:-6.43;6:6.72 null null null O=C/C=C\C(=C(/C(=O)[O-])\N)\C(=O)[O-] KACPVQQHDVBVFC-OIFXTYEKSA-M HMDB01330;HMDB62578 36027 19448;29044;11504;11505;16328;19447;77612;77803;994;995 InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/p-1/b2-1-,5-4- C04409 cmusa cpd02693 MNXM891 3c2hmp 3-Isopropylmalate C7H10O5 174 ModelSEED -2 1 0 null 0 -199.76 0.568652 11:3.68;6:14.01;9:5.52 6:-3.88 null null null CC([C@@H]([C@H](C(=O)[O-])O)C(=O)[O-])C RNQHMTFBUSSBJQ-CRCLSJGQSA-L HMDB12156 15592;11760;11843;20094;35114;35121;1565;35120;43468;35122;43465 InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/p-2/t4-,5+/m0/s1 C04411 3c2hmp 2-D-THREO-HYDROXY-3-CARBOXY-ISOCAPROATE cpd02694 MNXM4372 4-O-beta-D-Glucosyl-4-hydroxycinnamate 4-O-beta-D-Glucosyl-4-hydroxycinnamate C15H17O8 325 ModelSEED -1 1 0 null 0 -230.23 1.89801 10:15.2;3:13.53;11:12.65;22:3.72;8:14.6 11:-3.74;8:-3.51;3:-3.49;5:-4.11;12:-8.42;10:-2.9 null null null OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O LJFYQZQUAULRDF-FDGSXQGBSA-M 17335;11950;1919;20300;47893;79066;83032 InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-3+/t10-,12-,13+,14-,15-/m1/s1 C04415 CPD-457 cpd02695 MNXM4405 5alpha-Ergosta-7,22-diene-3beta,5-diol 5alpha-Ergosta-7,22-diene-3beta,5-diol C28H46O2 414 ModelSEED 0 1 0 null 0 -10.25 9.53743 18:14.17;24:15.3 18:-3.14;24:-2.71 null null null O[C@H]1CC[C@]2([C@@](C1)(O)CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C KKCUYJKFHVZXJO-AWKCEKCTSA-N 17938;12174;2143 InChI=1S/C28H46O2/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-12-16-28(30)17-21(29)11-15-27(28,6)25(22)13-14-26(23,24)5/h7-8,12,18-21,23-25,29-30H,9-11,13-17H2,1-6H3/b8-7+/t19-,20+,21-,23+,24-,25-,26+,27+,28+/m0/s1 C04416 ERGOSTA-ETCETERA-BETA-DIOL cpd02696 MNXM63516 N-Acetyl-L-phenylalanyl-L-diiodotyrosine N-Acetyl-L-phenylalanyl-L-diiodotyrosine C20H19I2N2O5 621 ModelSEED -1 1 0 null 0 -76.79 3.40986 8:13.69;14:3.14;20:14.52;16:7.26 16:-6.97;8:-5.27;20:-4.65 null null null O=C([C@H](Cc1ccccc1)NC(=O)C)N[C@H](C(=O)[O-])Cc1cc(I)c(c(c1)I)O DWIHCEZUWCRUES-IRXDYDNUSA-L 28253;21559;7156 InChI=1S/C20H20I2N2O5/c1-11(25)23-16(9-12-5-3-2-4-6-12)19(27)24-17(20(28)29)10-13-7-14(21)18(26)15(22)8-13/h2-8,16-17,26H,9-10H2,1H3,(H,23,25)(H,24,27)(H,28,29)/p-2/t16-,17-/m0/s1 C04418 cpd02697 MNXM48435 D-Fructofuranose 1,2':2,3'-dianhydride D-Fructofuranose 1,2':2,3'-dianhydride C12H20O10 324 ModelSEED 0 1 0 null 0 -368.34 7.22609 18:13.21;10:12.44;22:15.21;19:14.7;14:14.19;20:13.72 20:-3.34;22:-2.9;19:-2.9;10:-3.85;18:-3.52;14:-3.52 null null null OC[C@H]1O[C@@]2([C@H]([C@@H]1O)O[C@]1(CO2)O[C@@H]([C@H]([C@@H]1O)O)CO)CO KSRQDWNGXKYIDO-IYDDCBTQSA-N 4117 InChI=1S/C12H20O10/c13-1-5-7(16)9(18)12(21-5)4-19-11(3-15)10(22-12)8(17)6(2-14)20-11/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12+/m1/s1 C04420 cpd02698 MNXM1488 sl26da N-Succinyl-L-2,6-diaminopimelate C11H16N2O7 288 ModelSEED -2 1 0 null 0 -269.49 0.924333 19:1.87;7:3.18;2:15.43;17:4.26 2:-4.42;16:9.53 null null null O=C(N[C@H](C(=O)[O-])CCC[C@@H](C(=O)[O-])[NH3+])CCC(=O)[O-] GLXUWZBUPATPBR-BQBZGAKWSA-L HMDB12267 17279;12617;12618;21791;21792;7342;58087 InChI=1S/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-2/t6-,7-/m0/s1 C04421 sl26da N-SUCCINYLLL-2-6-DIAMINOPIMELATE cpd02699 MNXM588097 Nicotinamide hypoxanthine dinucleotide Nicotinamide hypoxanthine dinucleotide C21H25N6O15P2 663 ModelSEED -1 1 0 null 0 -585.32 4.11763 36:12.32;22:2.46;43:11.56;14:13.12;15:8.93;26:1.78 6:-3.02;15:-5.14;36:-3.98;14:-3.66;43:-1.17;9:3.14 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1[n+]1cccc(c1)C(=O)N)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2=O)[O-])[O-] DGVSIBCCYUVRNA-NNYOXOHSSA-M 27416;25525;7558 InChI=1S/C21H26N6O15P2/c22-17(32)9-2-1-3-26(4-9)20-15(30)13(28)10(40-20)5-38-43(34,35)42-44(36,37)39-6-11-14(29)16(31)21(41-11)27-8-25-12-18(27)23-7-24-19(12)33/h1-4,7-8,10-11,13-16,20-21,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p-1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C04423 cpd02700 MNXM7749 2mpdhl S-(2-Methylpropionyl)-dihydrolipoamide C12H23NO2S2 277 ModelSEED 0 1 0 null 0 -59.754 1.39346 11:16.51;2:10.06 2:-9.68;17:-6.08;11:-0.88 null null null S[CH](CCSC(=O)C(C)C)CCCCC(=O)N UEFURMXXHJCLJP-UHFFFAOYSA-N HMDB06868 17577;12733;22013;8930 InChI=1S/C12H23NO2S2/c1-9(2)12(15)17-8-7-10(16)5-3-4-6-11(13)14/h9-10,16H,3-8H2,1-2H3,(H2,13,14) C04424 2mpdhl CPD-281 cpd02701 MNXM3090 amob S-Adenosyl-4-methylthio-2-oxobutanoate C15H19N5O6S 397 ModelSEED 0 1 0 null 0 -91.4 3.67833 22:18.68;18:14.25;26:2.72;14:12.86 15:3.95;14:-3.66;9:-3.48;6:-9.18;18:-3.52 null null null C[S+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CCC(=O)C(=O)[O-] UOKVQQMBGVMXPU-CJPDYEHRSA-N 16490;12758;22033;8944 InChI=1S/C15H19N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/t8-,10-,11-,14-,27?/m1/s1 C04425 amob S-ADENOSYL-4-METHYLTHIO-2-OXOBUTANOATE cpd02702 MNXM4128 UDP-N-acetyl-D-galactosamine 4-sulfate UDP-N-acetyl-D-galactosamine 4-sulfate C17H24N3O20P2S 684 ModelSEED -3 1 0 null 0 -871.4 3.289 26:2.48;36:12.91;39:9.4;8:13.62;17:1.69;22:-1.72 8:-3.4;36:-3.6;34:-3.51;39:-5.7;4:-4.19 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H]([C@H]1OS(=O)(=O)[O-])O)NC(=O)C ITVFJXYJMFKBES-ACMLXWNCSA-K 132114;132804;17550;13472;22114;9822;58188 InChI=1S/C17H27N3O20P2S/c1-6(22)18-10-12(25)14(39-43(32,33)34)7(4-21)37-16(10)38-42(30,31)40-41(28,29)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,28,29)(H,30,31)(H,19,23,27)(H,32,33,34)/p-3/t7-,8-,10-,11-,12-,13-,14+,15-,16-/m1/s1 C04426 UDP-N-ACETYL-D-GALACTOSAMINE-4-SULFATE cpd02703 MNXM169368 UDP-N-acetyl-beta-D-mannosaminouronate UDP-N-acetyl-beta-D-mannosaminouronate C17H22N3O18P2 618 ModelSEED -3 1 0 null 0 -800.12 3.2124 39:3.43;10:9.4;24:1.68;36:13.43;9:12.83;20:2.43 9:-3.6;14:-3.51;33:-3.39;10:-5.7;36:-3.53 null null null CC(=O)N[C@@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)C(=O)[O-])OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-] DZOGQXKQLXAPND-GWOJABOKSA-K 17783;13469;22118;9826;58268 InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-3/t6-,8+,9-,10-,11+,12-,13+,14-,16+/m1/s1 cpd02704 MNXM41049 alpha-D-Galactosyl-N-acetyllactosamine alpha-D-Galactosyl-N-acetyllactosamine C20H35NO16 545 ModelSEED 0 1 0 null 0 -529.59 4.5358 27:13.21;33:11.8;29:13.95;20:12.42;8:13.56;14:12.83 20:-3.74;25:-3.51;12:-3.51;8:-3.49;27:-3.49;29:-3.49 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](O)[C@@H]([C@H]([C@@H]3O)O)NC(=O)C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O DOTQRWNRHKNWIL-MOBJFDSMSA-N 28348;10238;22380 InChI=1S/C20H35NO16/c1-5(23)21-9-13(27)11(25)7(35-18(9)32)3-33-20-17(31)15(29)12(26)8(37-20)4-34-19-16(30)14(28)10(24)6(2-22)36-19/h6-20,22,24-32H,2-4H2,1H3,(H,21,23)/t6-,7-,8-,9-,10+,11-,12+,13-,14+,15+,16-,17-,18-,19+,20-/m1/s1 C04428 cpd02705 MNXM2084 4-Carboxymethylenebut-2-en-4-olide 4-Carboxymethylenebut-2-en-4-olide C6H3O4 139 ModelSEED -1 1 0 null 0 -100.2 2.45341 9:3.06 8:-6.95 null null null [O-]C(=O)/C=C/1\C=CC(=O)O1 AYFXPGXAZMFWNH-ONEGZZNKSA-M HMDB60459 11972;18371;10478;23299;57263 InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/p-1/b4-3+ C04431 CPD-10608 cpd02706 MNXM1963 (E)-3,7-Dimethylocta-1,6-diene-3,8-diol (E)-3,7-Dimethylocta-1,6-diene-3,8-diol C10H18O2 170 ModelSEED 0 1 0 null 0 -30.15 0.86951 12:16.64;5:18.46 12:-2.08;5:-1.29 null null null OC/C(=C/CCC(C=C)(O)C)/C NSMIMJYEKVSYMT-RMKNXTFCSA-N 15662;10950;276 InChI=1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+ C04433 E-37-DIMETHYLOCTA-16-DIEN-38-DIOL cpd02707 MNXM162444 4-Oxalomesaconate 4-Oxalomesaconate C7H3O7 199 ModelSEED -3 1 0 null 0 -248.22 0.792898 7:3.43;13:2.48;11:4.16 10:-9.76 null null null [O-]C(=O)C/C(=C/C(=O)C(=O)[O-])/C(=O)[O-] ODTDYYZJDQGKQT-NSCUHMNNSA-K 15668;10954;18629;279;57471 InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2+ C04434 4-OXALOMESACONATE cpd02708 MNXM3397 cis-2-Methyl-5-isopropylhexa-2,5-dienal cis-2-Methyl-5-isopropylhexa-2,5-dienal C10H16O 152 ModelSEED 0 1 0 null 0 14.87 0.999697 11:-4.33 null null null O=C/C(=C\CC(=C)C(C)C)/C KDMDLRXLBMMBSU-UITAMQMPSA-N 17546;11080;18813;452 InChI=1S/C10H16O/c1-8(2)10(4)6-5-9(3)7-11/h5,7-8H,4,6H2,1-3H3/b9-5- C04435 Z-2-METHYL-5-ISOPROPYLHEXA-25-DIENAL cpd02709 MNXM3420 1-(5-Phosphoribosyl)imidazole-4-acetate 1-(5-Phosphoribosyl)imidazole-4-acetate C10H13N2O9P 336 ModelSEED -2 1 0 null 0 -381.16 1.72895 21:6.87;18:3.41;20:1.77;9:12.87;13:14.27 11:6.07;13:-3.51;9:-3.66;3:-4.29 null null null [O-]C(=O)Cc1ncn(c1)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-] RDQUQBHPMYFYMX-XIWVQZPPSA-K HMDB06032 16805;11197;18972;577;57903 InChI=1S/C10H15N2O9P/c13-7(14)1-5-2-12(4-11-5)10-9(16)8(15)6(21-10)3-20-22(17,18)19/h2,4,6,8-10,15-16H,1,3H2,(H,13,14)(H2,17,18,19)/p-3/t6-,8-,9-,10?/m1/s1 C04437 1-5-PHOSPHORIBOSYLIMIDAZOLE-4-ACETATE cpd02710 MNXM3804 caphis 2-(3-Carboxy-3-aminopropyl)-L-histidine C10H16N4O4 256 ModelSEED 0 1 0 null 0 -124.62 1.30427 null null null *NC(=O)[C@H](Cc1c[nH]c(n1)CC[C@@H](C(=O)[O-])[NH3+])NC(=O)* CJCSNWWKPUXVRD-MLWJPKLSSA-N HMDB11655 17144;11464;19410;966;58031 InChI=1S/C10H16N4O4/c11-6(9(15)16)1-2-8-13-4-5(14-8)3-7(12)10(17)18/h4,6-7H,1-3,11-12H2,(H,13,14)(H,15,16)(H,17,18)/t6?,7-/m0/s1 caphis cpd02711 MNXM649 2ddg6p 2-Keto-3-deoxy-6-phosphogluconate C6H8O9P 256 ModelSEED -3 1 0 null 0 -432.64 0.539876 4:6.87;11:14.78;15:3;10:15.41;9:13.61;3:1.75 11:-3.15;9:-3.35;14:-9.71 null null null O[C@H]([C@@H](COP(=O)([O-])[O-])O)CC(=O)C(=O)[O-] OVPRPPOVAXRCED-WVZVXSGGSA-K HMDB01376 15925;1051;11543;11551;12227;19522;57569 InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/p-3/t3-,5+/m0/s1 C04442 2ddg6p 2-KETO-3-DEOXY-6-P-GLUCONATE cpd02712 MNXM2326 3-O-Methylquercetin 3-O-Methylquercetin C16H12O7 316 ModelSEED 0 1 0 null 0 -171.13 2.58621 21:7.03;22:12.02;20:11.01;17:7.94 18:-7.15;17:-6.74;22:-6.32;21:-7.05;20:-3.85 null null null COc1c(oc2c(c1[O-])c([O-])cc(=[O+])c2)c1ccc(c(c1)O)O WEPBGSIAWZTEJR-UHFFFAOYSA-M 16860;11669;11849;1319;19822;57928 InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3/p-1 C04443 3457-TETRAHYDROXY-3-METHOXYFLAVONE cpd02713 MNXM4313 3,7,4'-Tri-O-methylquercetin 3,7,4'-Tri-O-methylquercetin C18H16O7 344 ModelSEED 0 1 0 null 0 -141.83 2.81509 20:9.94;22:9.29 21:-6.18;17:-6.75;18:-7.45;22:-5.13;20:-3.85 null null null COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)O)OC KPCRYSMUMBNTCK-UHFFFAOYSA-M 27825;11676;1332;19836;77770 InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3/p-1 C04444 CPD-10510 cpd02714 MNXM2480 3,4-Dehydrothiomorpholine-3-carboxylate 3,4-Dehydrothiomorpholine-3-carboxylate C5H6NO2S 144 ModelSEED -1 1 0 null 0 -59.99 1.36264 7:3.8 3:1.11 null null null [O-]C(=O)C1=NCCSC1 HRXJCQXGAHSUJC-UHFFFAOYSA-M 27626;11687;1370;19871;58517 InChI=1S/C5H7NO2S/c7-5(8)4-3-9-2-1-6-4/h1-3H2,(H,7,8)/p-1 C04445 34-DEHYDRO-14-THIOMORPHOLINE-3-CARBOXY cpd02715 MNXM3635 3-(3,4-Dihydroxypyridin-1-yl)-L-alanine 3-(3,4-Dihydroxypyridin-1-yl)-L-alanine C8H9N2O4 197 ModelSEED -1 1 0 null 0 -87.92 1.41728 4:5.53;13:0.54;6:6.89 4:-6.97;6:-6.53;12:11.42 null null null [O-]C(=O)[C@H](Cn1ccc(=O)c(c1)O)[NH3+] WZNJWVWKTVETCG-YFKPBYRVSA-N HMDB15188 17993;11721;1425;19926;29063;11029;18732;375;58344;58604;77689;77848 InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1 C04446;C04771 AMINO-ETCETERA-PYRIDIN-1-YL-PROPANOATE cpd02716 MNXM4370 3-Carboxy-4-methoxy-N-methyl-2-pyridone 3-Carboxy-4-methoxy-N-methyl-2-pyridone C8H8NO4 182 ModelSEED -1 1 0 null 0 -103.5 1.44461 9:3.79 6:-9.57;7:-3.38 null null null COc1ccn(c(=O)c1C(=O)[O-])C RYHGOZKWYMCMKG-UHFFFAOYSA-M 17693;11764;1466;19974;58238 InChI=1S/C8H9NO4/c1-9-4-3-5(13-2)6(7(9)10)8(11)12/h3-4H,1-2H3,(H,11,12)/p-1 C04447 3-CARBOXY-4-METHOXY-N-METHYL-2-PYRIDONE cpd02717 MNXM90601 omaenol 4-Carboxy-2-hydroxyhexa-2,4-dienedioate C7H3O7 199 ModelSEED -3 1 0 null 0 -243.27 1.29458 11:5.45;10:11.36;13:3.23;7:1.99 10:-6.71 null null null [O-]C(=O)C/C(=C/C(=O)C(=O)[O-])/C(=O)[O-] QWLUKZXOQAQUFQ-QEFWFIIXSA-K 16321;11967;1792;20324;57732 InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2-,4-1- omaenol CPD-185 cpd02718 MNXM166459 4-Nitrophenol-alpha-D-galactopyranoside 4-Nitrophenol-alpha-D-galactopyranoside C12H15NO8 301 ModelSEED 0 1 0 null 0 10000000 10000000 15:15.2;14:13.53;6:12.65;10:14.6 4:-8.53;6:-3.74;10:-3.51;14:-3.49;3:-4.11;15:-2.9 null null null OC[C@H]1O[C@@H](Oc2ccc(cc2)N(=O)=O)[C@@H]([C@H]([C@H]1O)O)O IFBHRQDFSNCLOZ-YBXAARCKSA-N 355715;39586 InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12-/m1/s1 C04452 CPD-9116 cpd02719 MNXM1461 4alpha-Methyl-5alpha-cholest-7-en-3-one 4alpha-Methyl-5alpha-cholest-7-en-3-one C28H46O 398 ModelSEED 0 1 0 null 0 20.14 6.8496 24:-7.41 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)[C@H]2C)C)C OWKGVPXWOHLTSL-LIUJFMQASA-N HMDB11606 16495;12049;1947;20487;71571 InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-25H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,27-,28+/m1/s1 C04453 4-ALPHA-METHYL-5-ALPHA-CHOLEST-7-EN-3-ON cpd02720 MNXM1178 5aprbu 5-Amino-6--5-phosphoribitylaminouracil C9H15N4O9P 355 ModelSEED -2 1 0 null 0 -402.07 1.82313 4:6.77;11:14.33;17:13.42;9:12.82;21:9.15;3:1.78 13:-3.23;9:-3.37;17:-1.17;11:-3.48;14:4.36;21:-5.77 null null null O=c1[nH]c(NC[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)c(c(=O)[nH]1)N RQRINYISXYAZKL-RPDRRWSUSA-L HMDB03841 18247;12107;2031;58421 InChI=1S/C9H17N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h3-4,6,14-16H,1-2,10H2,(H2,19,20,21)(H3,11,12,13,17,18)/p-2/t3-,4+,6-/m0/s1 C04454 5aprbu CPD-1086 cpd02721 MNXM91569 cbs_72 DKHP C6H8O9P 256 ModelSEED -3 1 0 null 0 -435.1 0.507915 8:15.56;12:3.88;5:14.58;15:6.83;4:12.61;14:1.73 6:-8.56;4:-3.8;8:-3.19 null null null [O-]C(=O)C[C@H]([C@@H](C(=O)COP(=O)([O-])[O-])O)O OLUPOJQIFXQXIT-UHFFFAOYSA-K InChI=1S/C6H11O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3,6-7,11H,1-2H2,(H,9,10)(H2,12,13,14)/p-3 cpd02722 MNXM50820 Dihydrostreptomycin 6,3''-bis-phosphate Dihydrostreptomycin 6,3''-bis-phosphate C21H44N7O18P2 744 ModelSEED 1 1 0 null 0 -788.5 4.89877 44:1.39;41:6.94;45:6.37;40:1.99 38:10.95;36:-3.04;19:7.84;48:11.55 null null null C[NH2+][C@@H]1[C@@H](O[C@H]([C@@H]([C@H]1OP(=O)([O-])[O-])O)CO)O[C@H]1[C@H](O[C@@H]2[C@@H](NC(=[NH2+])N)[C@H](O)[C@H]([C@@H]([C@H]2O)OP(=O)([O-])[O-])NC(=[NH2+])N)O[C@H]([C@]1(O)CO)C CWOLTUKRSULKST-PNUZMXECSA-M 28333;23771;4589 InChI=1S/C21H43N7O18P2/c1-5-21(34,4-30)16(44-17-9(26-2)15(46-48(38,39)40)10(31)6(3-29)42-17)18(41-5)43-13-7(27-19(22)23)11(32)8(28-20(24)25)14(12(13)33)45-47(35,36)37/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40)/p-1/t5-,6-,7-,8+,9-,10-,11-,12-,13+,14-,15-,16-,17-,18-,21+/m0/s1 C04458 cpd02723 MNXM63483 N-Acetyl-D-glucosamine 1,6-bisphosphate N-Acetyl-D-glucosamine 1,6-bisphosphate C8H15NO12P2 379 ModelSEED -2 1 0 null 0 -637.63 1.60716 14:6.33;22:6.97;10:14.5;13:1.31;21:1.96;16:13.22 6:-4.19;16:-3.49;3:-4.1;10:-3.38 null null null CC(=O)N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O)COP(=O)([O-])[O-])OP(=O)([O-])[O-] WBYIPZVSBSKNQR-RTRLPJTCSA-J 27465;21518;7124 InChI=1S/C8H17NO12P2/c1-3(10)9-5-7(12)6(11)4(2-19-22(13,14)15)20-8(5)21-23(16,17)18/h4-8,11-12H,2H2,1H3,(H,9,10)(H2,13,14,15)(H2,16,17,18)/p-4/t4-,5-,6-,7-,8?/m1/s1 C04461 N-ACETYL-D-GLUCOSAMINE-16-BIS-P cpd02724 MNXM1563 sl2a6o N-Succinyl-L-2-amino-6-oxopimelate C11H12NO8 286 ModelSEED -3 1 0 null 0 -294.26 0.936182 2:15.21;17:4.31;19:3.26;7:2.59 16:-9.66;2:-4.42 null null null O=C(N[C@H](C(=O)[O-])CCCC(=O)C(=O)[O-])CCC(=O)[O-] SDVXSCSNVVZWDD-LURJTMIESA-K HMDB12266 15685;10967;12616;21789;35266;21790;7340 InChI=1S/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/p-3/t6-/m0/s1 C04462 sl2a6o N-SUCCINYL-2-AMINO-6-KETOPIMELATE cpd02725 MNXM5044 alpha,alpha'-Trehalose 6,6'-bismycolate alpha,alpha'-Trehalose 6,6'-bismycolate C76H142O15 1294 ModelSEED 0 1 0 null 0 -389.44 5.67109 64:12.35;88:14.71;69:14.34;79:13.77;73:12.85;72:13.33 69:-3.51;77:-3.51;73:-3.49;79:-3.49;88:-2.89;91:-2.89 null null null CCCCCCCCCCCCCC[CH](C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[CH]([CH](CCCCCCC/C=C/CCCCCC)O)CCCCCCCCCCCCCC)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)[CH](CCCCCCC/C=C/CCCCCC)O VTTNQXWXPJHFRB-DJPNOUAQSA-N 18195;10198;12282;22362 InChI=1S/C76H142O15/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63(77)61(55-51-47-43-39-35-31-27-23-19-15-11-7-3)73(85)87-59-65-67(79)69(81)71(83)75(89-65)91-76-72(84)70(82)68(80)66(90-76)60-88-74(86)62(56-52-48-44-40-36-32-28-24-20-16-12-8-4)64(78)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25-26,29-30,61-72,75-84H,5-24,27-28,31-60H2,1-4H3/b29-25+,30-26+/t61?,62?,63?,64?,65-,66-,67-,68-,69+,70+,71-,72-,75-,76-/m1/s1 C04465 ALPHAALPHA-TREHALOSE-66-BISMYCOLATE cpd02726 MNXM2749 (+)-cis-3,4-Dihydrophenanthrene-3,4-diol (+)-cis-3,4-Dihydrophenanthrene-3,4-diol C14H12O2 212 ModelSEED 0 1 0 null 0 -18.149 2.53103 16:14.8;15:13.4 16:-3.3;15:-3.42 null null null O[C@H]1C=Cc2c([C@H]1O)c1ccccc1cc2 FOTICWSJABVKPW-JSGCOSHPSA-N 15386;10751;54 InChI=1S/C14H12O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,12,14-16H/t12-,14-/m0/s1 C04468 CPD-13486 cpd02727 MNXM30186 (+/-)-2-(4'-Isobutylphenyl)propionitrile (+/-)-2-(4'-Isobutylphenyl)propionitrile C13H17N 187 ModelSEED 0 1 0 null 0 43.95 5.01406 11:14.85 null null null N#C[CH](c1ccc(cc1)CC(C)C)C PKQKHWNHCKNYSW-UHFFFAOYSA-N 27415;18461;66 InChI=1S/C13H17N/c1-10(2)8-12-4-6-13(7-5-12)11(3)9-14/h4-7,10-11H,8H2,1-3H3 C04469 cpd02728 MNXM2750 (4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate (4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate C6H7O6 175 ModelSEED -1 1 0 null 0 -210.66 0.519572 7:12.78;11:2.74;2:15.78;4:14.22 9:-9.72;10:-7.63;7:-3.67;4:-3.18 null null null O=C[C@H]([C@H](CC(=O)C(=O)[O-])O)O IMUGYKFHMJLTOU-WVZVXSGGSA-M 15624;10902;18581;231;57442 InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/p-1/t3-,5+/m0/s1 C04471 4S5S-45-DIHYDROXY-26-DIOXOHEXANOATE cpd02729 MNXM929 Inositol 1,3,4,6-tetrakisphosphate Inositol 1,3,4,6-tetrakisphosphate C6H12O18P4 496 ModelSEED -4 1 0 null 0 -1069.96 1.46547 26:2.33;19:6.55;4:6.12;23:1.9;18:1.55;3:1.12 null null null O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1OP(=O)([O-])[O-])OP(=O)([O-])[O-])O ZAWIXNGTTZTBKV-JMVOWJSSSA-F HMDB01187 2023892;994146 16155;11351;11361;19189;809;57660 InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4+,5-,6+ C04477 CPD-505 cpd02730 MNXM722774 kdo8p 3-Deoxy-D-manno-octulosonate8-phosphate C8H12O11P 316 ModelSEED -3 1 0 null 0 -505.48 1.33927 8:6.77;16:12.91;12:13.57;15:3.07;4:14.11;7:1.76 17:-3.47;18:-3.16;16:-3.49;4:-3.37 null null null O[C@@H]([C@H]([C@@H]([C@@H](CC(=O)C(=O)[O-])O)O)O)COP(=O)([O-])[O-] IZZNRKJLBIYBJN-HXUQBWEZSA-K 18069;11552;11788;1494;20006;42115;58368;85985 InChI=1S/C8H15O11P/c9-3-1-8(14,7(12)13)19-6(5(3)11)4(10)2-18-20(15,16)17/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/p-3/t3-,4-,5-,6-,8-/m1/s1 C04478 kdo8p KDO-8P cpd02731 MNXM1693 hkndd 2-Hydroxy-6-oxonona-2,4-diene-1,9-dioate C9H8O6 212 ModelSEED -2 1 0 null 0 -186.68 1.10303 5:11.66;14:3.25;12:4.18 5:-6.15;8:-5.41 null null null O=C(CCC(=O)[O-])/C=C\CC(=O)C(=O)[O-] RFENOVFRMPRRJI-AFCKVHGPSA-L 17367;1140;11589;19621;19615;61449;61470;66887;66936 InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/p-2/b2-1-,7-3+ C04479 hkndd CPD-157 cpd02732 MNXM3461 3-Carboxy-2-hydroxymuconate semialdehyde 3-Carboxy-2-hydroxymuconate semialdehyde C7H4O6 184 ModelSEED -2 1 0 null 0 -190.57 1.2811 10:2.99;7:18.79;6:11.39;8:3.86 6:-7.14;13:-5.99 null null null O=C/C=C\[CH](C(=O)C(=O)[O-])C(=O)[O-] QTJJMXJJLLAWNP-OIFXTYEKSA-L InChI=1S/C7H6O6/c8-3-1-2-4(6(10)11)5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2/b2-1-,5-4- C04480 CPD-247 cpd02733 MNXM57907 DCA Deoxycholate C24H39O4 391 ModelSEED -1 1 0 null 0 -126.15 7.14105 25:18.3;27:4.65 25:-1.4;18:-0.35 null null null O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)[O-])C)C)C KXGVEGMKQFWNSR-LLQZFEROSA-M HMDB00626 23614;28834;1687;23616;42317 InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 C04483 dchac DEOXYCHOLATE cpd02734 MNXM1800 4-Carboxy-2-hydroxymuconate semialdehyde 4-Carboxy-2-hydroxymuconate semialdehyde C7H4O6 184 ModelSEED -2 1 0 null 0 -190.57 1.2811 10:11.29;12:3.52;7:2.75 10:-6.65;11:-7.23 null null null O=C/C=C(/C(=O)[O-])\CC(=O)C(=O)[O-] YOMOLPRSDGXHCY-CLLRDSTBSA-L 18046;11966;11968;1793;20325;58358 InChI=1S/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2/b4-1+,5-3+ C04484 CPD-87 cpd02735 MNXM4384 5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene 5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene C14H12O2S2 276 ModelSEED 0 1 0 null 0 82.43 5.24685 18:-6.98;6:-8.35;3:-9.55 null null null CC(=O)OCCC#Cc1ccc(s1)c1cccs1 KHPAKGUGOFYJNA-UHFFFAOYSA-N HMDB34454 17181;12090;2018;20526 InChI=1S/C14H12O2S2/c1-11(15)16-9-3-2-5-12-7-8-14(18-12)13-6-4-10-17-13/h4,6-8,10H,3,9H2,1H3 C04485 5-4-ACETOXYBUT-1-YNYL-2-2-BITHIOPHENE cpd02736 MNXM4385 5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene 5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene C12H10OS2 234 ModelSEED 0 1 0 null 0 119.88 5.23024 15:15.68 15:-2.5;3:-9.55;6:-8.33 null null null OCCC#Cc1ccc(s1)c1cccs1 ASKPCVROMAYWEF-UHFFFAOYSA-N HMDB34453 16887;12091;2019;20527 InChI=1S/C12H10OS2/c13-8-2-1-4-10-6-7-12(15-10)11-5-3-9-14-11/h3,5-7,9,13H,2,8H2 C04486 5-4-HYDROXYBUT-1-YNYL-22-BITHIOPHENE cpd02737 MNXM722949 5-Methyl-H4MPT 5-Methyl-H4MPT C31H44N6O16P 787 ModelSEED -3 1 0 null 0 -531.97 3.26839 11:10.81;50:2.93;38:12.86;53:3.67;44:1.77 16:5.02;38:-3.74;11:-3.13;4:4.43;5:0.45 null null null [O-]C(=O)CC[C@@H](C(=O)[O-])OP(=O)(OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)OC[C@H]([C@H]([C@H](Cc1ccc(cc1)N[C@@H]([C@H]1[C@H](C)Nc2c(N1C)c(=O)[nH]c(n2)N)C)O)O)O)[O-] SWBKYDXMQNCIAW-ZQPYBXQSSA-L InChI=1S/C31H47N6O16P/c1-13(22-14(2)34-27-23(37(22)3)28(45)36-31(32)35-27)33-16-6-4-15(5-7-16)10-17(38)24(42)18(39)11-50-30-26(44)25(43)20(52-30)12-51-54(48,49)53-19(29(46)47)8-9-21(40)41/h4-7,13-14,17-20,22,24-26,30,33,38-39,42-44H,8-12H2,1-3H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,34,35,36,45)/p-2/t13-,14+,17+,18-,19+,20-,22+,24+,25-,26-,30+/m1/s1 cpd02738 MNXM2623 mhpglu 5-Methyltetrahydropteroyltri-L-glutamate C30H35N9O12 713 ModelSEED -4 1 0 null 0 -315.66 3.69651 1:10.81;48:2.61;45:3.98;47:3.03;50:2.13 1:-3.13;13:3.48;10:0.57;3:4.69 null null null O=C(N[C@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])CC[C@@H](C(=O)[O-])NC(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1C)c(=O)[nH]c(n2)N HVRNKDVLFAVCJF-VJANTYMQSA-J HMDB12177 17614;12147;20613;2099;58207 InChI=1S/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19,32H,6-13H2,1H3,(H,34,41)(H,35,40)(H,36,44)(H,42,43)(H,46,47)(H,48,49)(H,50,51)(H4,31,33,37,38,45)/p-4/t16-,17-,18-,19-/m0/s1 C04489 mhpglu CPD-1302 cpd02739 MNXM154967 Keracyanin Keracyanin Cl 35 ModelSEED -3 1 0 null 0 10000000 10000000 38:13.02;20:11.49;23:6.02;27:7.96;28:7.18;26:12.47 38:-3.74;26:-3.74;31:-3.51;41:-3.51;23:-6.32;28:-6.22 null null null Oc1cc2oc(c3ccc(c(c3)O)O)c(cc2c(=O)c1)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O.[Cl-] ADZHXBNWNZIHIX-XYGAWYNKSA-N 16726;14039;23431;3976 InChI=1S/C27H30O15.ClH/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10;/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31);1H/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+;/m0./s1 C04491 cpd02740 MNXM1561 gdptp Guanosine 5'-triphosphate,3'-diphosphate C10H12N5O20P5 678 ModelSEED -6 1 0 null 0 -1144.8 2.76985 32:1.51;38:1.97;24:3.12;35:0.79;27:2.47;31:7.02 17:-4.25 null null null O[C@@H]1[C@H](OP(=O)(OP(=O)(O)[O-])[O-])[C@H](O[C@H]1n1cnc2c1nc(N)[nH]c2=O)COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-] KCPMACXZAITQAX-UUOKFMHZSA-H HMDB60480 16690;14378;14382;24446;5566;60028;71477 InChI=1S/C10H18N5O20P5/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(32-39(26,27)33-36(18,19)20)3(31-9)1-30-38(24,25)35-40(28,29)34-37(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H,28,29)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/p-6/t3-,5-,6-,9-/m1/s1 C04494 gdptp GDP-TP cpd02741 MNXM3665 N-(4-Guanidinobutyl)-4-hydroxycinnamide N-(4-Guanidinobutyl)-4-hydroxycinnamide C14H21N4O2 277 ModelSEED 1 1 0 null 0 -8.73 2.13758 11:15.74;10:9.42 20:12.22;11:-0.23;10:-5.95;17:-0.94 null null null O=C(/C=C/c1ccc(cc1)O)NCCCCNC(=[NH2+])N AKIHYQWCLCDMMI-VMPITWQZSA-O HMDB33460 32818;12430;21469;21470;28605;7089;58644;86078;86080 InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/p+1/b8-5+ C04498 N-4-GUANIDINOBUTYL-4-HYDROXYCINNAMAMID cpd02743 MNXM63459 N-Acetyl-beta-D-glucosaminyl-glycopeptide N-Acetyl-beta-D-glucosaminyl-glycopeptide C8H14NO6R 221 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O C04502 D-Glc-NAc--Glycoproteins cpd02744 MNXM4675 N'-Phosphoguanidinoethyl methyl phosphate N'-Phosphoguanidinoethyl methyl phosphate C4H11N3O7P2 275 ModelSEED -2 1 0 null 0 -425.31 1.84748 4:0.71;14:1.94;5:5.88;1:16.6 8:8.76;4:-8.31;1:-5.83;7:-5.02 null null null COP(=O)(OCCNC(=[NH2+])NP(=O)([O-])[O-])[O-] SKVVAASQKFJYKN-UHFFFAOYSA-L 28968;12530;21439;7063;58599 InChI=1S/C4H13N3O7P2/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10/h2-3H2,1H3,(H,11,12)(H5,5,6,7,8,9,10)/p-2 C04503 N-PHOSPHOGUANIDINOETHYL-METHYL-PHOSPHAT cpd02745 MNXM2633 alpha-D-Galactosyl-diphosphoundecaprenol alpha-D-Galactosyl-diphosphoundecaprenol C61H100O12P2 1086 ModelSEED -2 1 0 null 0 -315.06 5.80969 72:15.2;69:1.68;74:2.47;63:12.65;67:14.6;71:13.54 63:-3.74;67:-3.51;71:-3.49;72:-2.9;58:-4.13 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@H]1O)O)O WADQQVAMGZIDFQ-NOHJVBJWSA-L 16046;10240;12315;22383;57617 InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/p-2/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58+,59+,60-,61-/m1/s1 C04507 CPD-191 cpd02746 MNXM1721 decdp_tb all trans Decaprenyl diphosphate C50H82O7P2 856 ModelSEED -2 1 0 null 0 -186.37 5.06366 14:7.12;13:1.72;10:2.5 null null null C/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(OP(=O)(O)[O-])[O-])/C)/C)/C)/C)/CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C FSCYHDCTHRVSKN-CMVHWAPMSA-K HMDB59616 2162214 18239;10543;12808;23654;53043;58418;60721;61011;81671;87356 InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+ C04509;C17432;C18321 decdp CPD-11984;CPD-9452;CPD-9610 cpd02747 MNXM13497 trans-1,2-Dihydronaphthalene-1,2-diol trans-1,2-Dihydronaphthalene-1,2-diol C10H10O2 162 ModelSEED 0 1 0 null 0 -27.96 1.60172 8:13.34;12:14.78 8:-3.46;12:-3.29 null null null O[C@H]1C=Cc2c([C@@H]1O)cccc2 QPUHWUSUBHNZCG-UWVGGRQHSA-N 27039;28809;159 InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10-/m0/s1 C04514 cpd02748 MNXM3772 1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose 1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose C34H28O22 788 ModelSEED 0 1 0 null 0 -707.04 5.90019 36:11.72;50:6.74;49:7.17;46:7.52;56:7.95;44:11.13 36:-5.9;45:-5.9;37:-5.9;44:-5.9;49:-6.71;56:-6.71 null null null O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O RATQVALKDAUZBW-XPMKZLBQSA-N 17527;11134;18858;481 InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34+/m1/s1 C04516 1236-TETRAKIS-O-GALLOYL-BETA-D-GLUCOS cpd02749 MNXM162401 1-Alkenylglycerophosphocholine 1-Alkenylglycerophosphocholine C10H21NO6PR 283 ModelSEED 0 1 0 null 0 10000000 10000000 null null null */C=C\OC[C@H](COP(=O)(OCC[N+](C)(C)C)[O-])O 17832;11184;11207;11235;19002;563;58288;61584 C04517 CPD-563 cpd02750 MNXM4255 17alpha,20alpha-Dihydroxypregn-4-en-3-one 17alpha,20alpha-Dihydroxypregn-4-en-3-one C21H32O3 332 ModelSEED 0 1 0 null 0 -62.73 6.89076 22:15.14;18:13.51 22:-3.09;18:-3.42;24:-4.82 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)[C@@H](O)C)C)C MASCESDECGBIBB-JAKCRWNRSA-N HMDB11653 16418;11337;19169;784;36726 InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13?,16-,17+,18+,19+,20+,21+/m1/s1 C04518 17-ALPHA20-ALPHA-DIHYDROXYPREGN-4-EN-3- cpd02751 MNXM1305 Inositol 3,4,5,6-tetrakisphosphate Inositol 3,4,5,6-tetrakisphosphate C6H12O18P4 496 ModelSEED -4 1 0 null 0 -1069.96 1.46547 26:2.33;21:6.55;4:6.12;23:1.9;20:1.55;3:1.12 null null null O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-] MRVYFOANPDTYBY-UZAAGFTCSA-F HMDB03848;HMDB06233 994149 15844;11364;19194;813;57539 InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4-,5+,6+/m0/s1 C04520 CPD-178 cpd02752 MNXM63419 2,7-Anhydro-alpha-N-acetylneuraminic acid 2,7-Anhydro-alpha-N-acetylneuraminic acid C11H16NO8 290 ModelSEED -1 1 0 null 0 10000000 10000000 9:2.97;15:13.59;17:15.88;16:15.19;13:14.43 16:-3.28;13:-3.02;2:-6.24;15:-3.37;17:-2.9;3:-4.07 null null null OC[CH]([CH]1O[C@@]2(O[C@@H]1[C@H](NC(=O)C)[C@H](C2)O)C(=O)[O-])O NCMJSVDTRDLWJE-YRMXFSIDSA-M 28695;19406;45584;960 InChI=1S/C11H17NO8/c1-4(14)12-7-5(15)2-11(10(17)18)19-8(6(16)3-13)9(7)20-11/h5-9,13,15-16H,2-3H2,1H3,(H,12,14)(H,17,18)/p-1/t5-,6+,7+,8+,9+,11+/m0/s1 C04521 CPD-6182 cpd02753 MNXM723326 2-Chloro-5-oxo-2,5-dihydrofuran-2-acetate 2-Chloro-5-oxo-2,5-dihydrofuran-2-acetate C6H4ClO4 175 ModelSEED -1 1 0 null 0 -137.32 1.18105 7:19.5;10:3.52 9:-6.87 null null null [O-]C(=O)CC1(Cl)C=CC(=O)O1 WGZZDRVKIXVYEI-UHFFFAOYSA-M 17337;1039;11539;19499;58109 InChI=1S/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)/p-1 cpd02754 MNXM3442 2pcpgc 2-Protocatechoylphloroglucinolcarboxylate C14H9O8 305 ModelSEED -1 1 0 null 0 -254.2 2.44528 18:9.11;17:13.42;22:12.05;19:7.78;20:2.45 18:-6.17;17:-6.41;22:-5.84;15:-7.02;19:-6.4 null null null Oc1cc(OC(=O)c2ccc(c(c2)O)O)c(c(c1)O)C(=O)[O-] GRXIELRCPYIEQI-UHFFFAOYSA-M HMDB59651 16068;11654;1273;136231;19773;57628 InChI=1S/C14H10O8/c15-7-4-10(18)12(13(19)20)11(5-7)22-14(21)6-1-2-8(16)9(17)3-6/h1-5,15-18H,(H,19,20)/p-1 C04524 2pcpgc 2-PROTOCATECHUOYLPHLOROGLUCINOLCARBOXYLA cpd02755 MNXM1741 fecost Fecosterol C28H46O 398 ModelSEED 0 1 0 null 0 45.34 6.93864 24:18.36 24:-1.33 null null null O[C@H]1CC[C@]2([C@H](C1)CCC1=C2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C SLQKYSPHBZMASJ-QKPORZECSA-N 17038;11663;1306;19811;52361 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-22,24-25,29H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,27+,28-/m1/s1 C04525 fecost FECOSTEROL cpd02756 MNXM35918 3'-Deoxydihydrostreptomycin 3''-phosphate 3'-Deoxydihydrostreptomycin 3''-phosphate C21H44N7O14P 649 ModelSEED 2 1 0 null 0 -536.83 5.00986 42:6.66;41:1.7 38:7.81;36:10.75;34:11.4;20:-3.11;32:-1.89 null null null OC[C@H]1[C@H](C)O[C@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1[NH2+]C)OP(=O)([O-])[O-])O)O[C@H]1[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]1NC(=[NH2+])N)O)NC(=[NH2+])N IVYIIYNMXYWZJH-SPEROGKNSA-O 27599;1339;19844 InChI=1S/C21H42N7O14P/c1-5-6(3-29)15(40-18-10(26-2)17(42-43(35,36)37)11(31)7(4-30)39-18)19(38-5)41-16-9(28-21(24)25)12(32)8(27-20(22)23)13(33)14(16)34/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/p+1/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14+,15+,16+,17-,18-,19-/m0/s1 C04526 cpd02757 MNXM4311 3,3',4',5,7-Pentahydroxy-8-methoxyflavone 3,3',4',5,7-Pentahydroxy-8-methoxyflavone C16H11O8 331 ModelSEED -1 1 0 null 0 -201.91 2.9081 24:8.92;17:4.46;23:12.67;13:11.93;15:7.95 17:-7.41;15:-6.2;24:-6.74;23:-6.32;9:-6.9;13:-3.77 null null null COC1=c2[oH+]c(c3ccc(c(c3)O)O)c(c(c2C(=[O+])C=C1[O-])[O-])[O-] ZASFHSAGASJGRN-UHFFFAOYSA-M 28018;11683;1363;19861;58544 InChI=1S/C16H12O8/c1-23-15-10(20)5-9(19)11-12(21)13(22)14(24-16(11)15)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3/p-1 C04527 33457-PENTAHYDROXY-8-METHOXYFLAVON cpd02758 MNXM4179 (3S,4S)-3-Hydroxytetradecane-1,3,4-tricarboxylate (3S,4S)-3-Hydroxytetradecane-1,3,4-tricarboxylate C17H27O7 343 ModelSEED -3 1 0 null 0 -264.43 1.08795 7:13.67;9:5.62;17:4.24;12:3.49 7:-4.01 null null null CCCCCCCCCC[C@@H]([C@](C(=O)[O-])(CCC(=O)[O-])O)C(=O)[O-] QFOFNCNFUGQWTO-DYVFJYSZSA-K 15615;10893;219;57435 InChI=1S/C17H30O7/c1-2-3-4-5-6-7-8-9-10-13(15(20)21)17(24,16(22)23)12-11-14(18)19/h13,24H,2-12H2,1H3,(H,18,19)(H,20,21)(H,22,23)/p-3/t13-,17+/m1/s1 C04529 cpd02759 MNXM1362 4,4-Dimethyl-5alpha-cholest-7-en-3beta-ol 4,4-Dimethyl-5alpha-cholest-7-en-3beta-ol C29H50O 414 ModelSEED 0 1 0 null 0 12.26 6.86866 23:19.55 23:-0.81 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[CH]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C UVNXFLZMQCAWCP-RCTKLBHESA-N HMDB59641 16455;11919;1742;20266 InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h11,19-20,22-26,30H,8-10,12-18H2,1-7H3/t20-,22-,23+,24+,25+,26+,28-,29-/m1/s1 C04530 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET cpd02760 MNXM4419 6pgg cellobiose 6-phoshate C12H21O14P 421 ModelSEED -2 1 0 null 0 -589.26 2.98672 26:6.77;18:12.59;22:13.17;9:13.68;15:11.58;25:1.78 18:-3.74;14:-3.73;21:-3.51;15:-4.26;22:-3.49;9:-3.52 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H]([C@@H]([C@H]1O)O)O)O)O ITPHOIFCAFNCLL-QRZGKKJRSA-L 2233 InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1 C04534 cellb6p CPD-507 cpd02761 MNXM723531 7-Methyl-2-hydroxy-6-oxoocta-2,4-dienoate 7-Methyl-2-hydroxy-6-oxoocta-2,4-dienoate C9H11O4 183 ModelSEED -1 1 0 null 0 -109.04 1.10445 12:3.9;11:11.96 11:-5.99;4:-5.46 null null null CC(C(=O)/C=C/CC(=O)C(=O)[O-])C OEUMAONYVQQDBW-LHOHZTISSA-M 2271 InChI=1S/C9H12O4/c1-6(2)7(10)4-3-5-8(11)9(12)13/h3-6,11H,1-2H3,(H,12,13)/p-1/b4-3+,8-5- C04535 CPD-1008 cpd02762 MNXM90366 Mg-Protoporphyrin IX 13-monomethyl ester Mg-Protoporphyrin IX 13-monomethyl ester C35H33MgN4O4 597 ModelSEED -1 1 0 null 0 10000000 10000000 39:3.87 19:4.46;9:5.01;34:-7.03 null null null COC(=O)CCc1c(C)c2n3c1C=C1N=C(C(=C1CCC(=O)[O-])C)C=c1n([Mg]3)c(=CC3=NC(=C2)C(=C3C)C=C)c(c1C)C=C JHTBRMHXRULRGV-NCCDZXNNSA-L 15432;10794;14554;14555;25110;6639;60491;77666 InChI=1S/C35H35N4O4.Mg/c1-8-22-18(3)26-14-27-20(5)24(10-12-34(40)41)32(38-27)17-33-25(11-13-35(42)43-7)21(6)29(39-33)16-31-23(9-2)19(4)28(37-31)15-30(22)36-26;/h8-9,14-17H,1-2,10-13H2,3-7H3,(H2-,36,37,38,39,40,41);/q-1;+2/p-2/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,32-17-,33-17-; C04536 mppp9om MG-PROTOPORPHYRIN-MONOMETHYL-ESTER cpd02763 MNXM2256 N4-(Acetyl-beta-D-glucosaminyl)asparagine N4-(Acetyl-beta-D-glucosaminyl)asparagine C12H21N3O8 335 ModelSEED 0 1 0 null 0 -285.98 1.97855 15:14.06;22:1.57;6:15.57;4:13.18;10:14.55;18:15 6:-3.83;3:-3.72;10:-3.37;15:-3.48;18:-2.9;21:8.43 null null null OC[C@H]1O[C@@H](NC(=O)C[C@@H](C(=O)[O-])[NH3+])[C@@H]([C@H]([C@@H]1O)O)NC(=O)C YTTRPBWEMMPYSW-HRRFRDKFSA-N HMDB00489;HMDB01515 17261;11206;12641;18309;19031;21835;691;7385;58080 InChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/t5-,6+,8+,9+,10+,11+/m0/s1 C04540 ACETYL-ETCETERA-L-ASPARAGINE cpd02764 MNXM64070 N5-Dinitrophenyl-L-ornithine methyl ester N5-Dinitrophenyl-L-ornithine methyl ester C18H21N4O6 389 ModelSEED 1 1 0 null 0 10000000 10000000 1:-8.02;21:7.4;27:-7.35 null null null COC(=O)[C@H](CCCN(c1ccc(cc1)N(=O)=O)c1ccc(cc1)N(=O)=O)[NH3+] KFMQXGKSRXQOOG-KRWDZBQOSA-O 7396 InChI=1S/C18H20N4O6/c1-28-18(23)17(19)3-2-12-20(13-4-8-15(9-5-13)21(24)25)14-6-10-16(11-7-14)22(26)27/h4-11,17H,2-3,12,19H2,1H3/p+1/t17-/m0/s1 C04541 cpd02765 MNXM725407 Buthionine sulfoximine Buthionine sulfoximine C8H18N2O3S 222 ModelSEED 0 1 0 null 0 10000000 10000000 13:1.93 11:9.29;4:4.81 null null null CCCCS(=O)(=N)CC[CH](C(=O)[O-])[NH3+] KJQFBVYMGADDTQ-UHFFFAOYSA-N 28714;22039;8953;94288 InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) C04543 BUTHIONINE-SULFOXIMINE cpd02766 MNXM4028 gamma-L-Glutamyl-L-cysteinyl-beta-alanine gamma-L-Glutamyl-L-cysteinyl-beta-alanine C11H18N3O6S 320 ModelSEED -1 1 0 null 0 -219.334 1.56636 20:1.94;5:15.55;8:10.05;16:4.14;3:14.97 19:9.22;5:-0.31;8:-9.63;3:-4.33 null null null SC[C@@H](C(=O)NCCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] HKBNQXMLSMKLJV-BQBZGAKWSA-M 17078;10571;12401;24186;58009 InChI=1S/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-1/t6-,7-/m0/s1 C04544 CPD-211 cpd02767 MNXM3406 (R)-3-((R)-3-Hydroxybutanoyloxy)butanoate (R)-3-((R)-3-Hydroxybutanoyloxy)butanoate C8H13O5 189 ModelSEED -1 1 0 null 0 -193.8 0.615042 9:4.23;13:15.52 8:-7.07;13:-2.57 null null null C[C@H](CC(=O)O[C@@H](CC(=O)[O-])C)O RILHUWWTCSDPAN-PHDIDXHHSA-M 10979;17663;18659;318 InChI=1S/C8H14O5/c1-5(9)3-8(12)13-6(2)4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)/p-1/t5-,6-/m1/s1 C04546 CPD-1116 cpd02768 MNXM4316 1,2-Bis(4-hydroxy-3-methoxyphenyl)ethylene 1,2-Bis(4-hydroxy-3-methoxyphenyl)ethylene C16H16O4 272 ModelSEED 0 1 0 null 0 -49.46 2.44257 6:9.66;19:10.26 4:-6.29;18:-6.9;6:-5.09;19:-5.09 null null null COc1cc(/C=C/c2ccc(c(c2)OC)O)ccc1O KQPXJFAYGYIGRU-ONEGZZNKSA-N HMDB32847 17501;11140;18868;486;36390;36391 InChI=1S/C16H16O4/c1-19-15-9-11(5-7-13(15)17)3-4-12-6-8-14(18)16(10-12)20-2/h3-10,17-18H,1-2H3/b4-3+ C04547 12-BIS4-HYDROXY-3-METHOXYPHENYLETHYLE cpd02769 MNXM3096 1-(4-Hydroxyphenyl)-2-(methylamino)ethanol 1-(4-Hydroxyphenyl)-2-(methylamino)ethanol C9H14NO2 168 ModelSEED 1 1 0 null 0 -40.38 1.27711 12:9.76;6:14.27 6:-3.17;12:-5.96;9:9.15 null null null O[CH](c1ccc(cc1)O)C[NH2+]C YRCWQPVGYLYSOX-UHFFFAOYSA-O HMDB04826 29081;11190;18964;570;58606 InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/p+1 C04548 cpd02771 MNXM4312 3',4',5-Trihydroxy-3,6,7-trimethoxyflavone 3',4',5-Trihydroxy-3,6,7-trimethoxyflavone C18H16O8 360 ModelSEED 0 1 0 null 0 -181.31 2.98334 25:11.98;26:7.87;10:10.33 13:-7.22;26:-6.74;25:-6.32;16:-6.44;14:-7.96;10:-2.99 null null null COc1c(oc2c(c1=O)c(O)c(c(c2)OC)OC)c1ccc(c(c1)O)O BYWLLSQTJBXAPV-UHFFFAOYSA-N 18016;11670;1320;19823 InChI=1S/C18H16O8/c1-23-12-7-11-13(14(21)17(12)24-2)15(22)18(25-3)16(26-11)8-4-5-9(19)10(20)6-8/h4-7,19-21H,1-3H3 C04552 345-TRIHYDROXY-367-TRIMETHOXYFLAVO cpd02772 MNXM114287 4-Carboxy-2,5-dihydro-2-oxofuran-5-acetate 4-Carboxy-2,5-dihydro-2-oxofuran-5-acetate C7H4O6 184 ModelSEED -2 1 0 null 0 -213.68 1.08181 2:15.39;12:3.75;8:2.71 11:-6.88 null null null [O-]C(=O)CC1=C(CC(=O)O1)C(=O)[O-] YTGSUEIQIFKYDP-UHFFFAOYSA-L 16989;11759;1464;19971;57976 InChI=1S/C7H5O6/c8-5(9)2-4-3(7(11)12)1-6(10)13-4/h1H,2H2,(H,8,9)(H,11,12)/q-1/p-2 C04553 CPD-761 cpd02773 MNXM688 3alpha,7alpha-Dihydroxy-5beta-cholestanate 3alpha,7alpha-Dihydroxy-5beta-cholestanate C27H45O4 433 ModelSEED -1 1 0 null 0 -123.1 7.15447 26:18.3;30:4.83 26:-1.43;14:-0.54 null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([CH]1[CH]2CC[C@]2([CH]1CC[CH]2[C@@H](CCC[CH](C(=O)[O-])C)C)C)O)C ITZYGDKGRKKBSN-SQZYAAIWSA-M 193440;193505 InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/p-1/t16-,17?,18+,19-,20?,21?,22?,23-,24?,26+,27-/m1/s1 C04554 cpd02774 MNXM991 Dehydroepiandrosterone sulfate Dehydroepiandrosterone sulfate C19H27O5S 367 ModelSEED -1 1 0 null 0 -137.94 6.90189 23:-1.36;18:19.96 20:-7.48 null null null O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)[O-] CZWCKYRVOZZJNM-USOAJAOKSA-M HMDB01032 1609648;176496 16814;11912;1724;20247;61003;57905 InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/p-1/t13-,14-,15-,16-,18-,19-/m0/s1 C04555 dheas BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT cpd02775 MNXM31161 4ampm 4-Amino-5-phosphomethyl-2-methylpyrimidine C6H8N3O4P 218 ModelSEED -2 1 0 null 0 -204.04 1.68622 4:6.86;3:1.75 10:-1.61;12:6.07 null null null Cc1ncc(c(n1)N)COP(=O)([O-])[O-] SSWDVESQMBHOQT-UHFFFAOYSA-N 44219 InChI=1S/C6H9N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H3-,7,8,9,10,11,12)/q-1 4ampm cpd02776 MNXM3181 3-Methylmuconolactone 3-Methylmuconolactone C7H7O4 155 ModelSEED -1 1 0 null 0 -132.68 0.986118 10:4.01;1:15.45 9:-6.83 null null null [O-]C(=O)C[CH]1OC(=O)C=C1C GXEVIPDDAUJTCF-UHFFFAOYSA-M 16754;11970;1798;20328;57883 InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)/p-1 C04558 CPD-10824 cpd02777 MNXM3182 4-Methylmuconolactone 4-Methylmuconolactone C7H7O4 155 ModelSEED -1 1 0 null 0 -133.59 1.10846 10:4.01 9:-6.83 null null null [O-]C(=O)CC1(C)C=CC(=O)O1 FIKLRROSHXQNFN-UHFFFAOYSA-M 16766;11971;1799;20329;20448;57888 InChI=1S/C7H8O4/c1-7(4-5(8)9)3-2-6(10)11-7/h2-3H,4H2,1H3,(H,8,9)/p-1 C04559 CPD-10823 cpd02778 MNXM16243 Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate C12H16O3 208 ModelSEED 0 1 0 null 0 -80.72 0.972059 15:15.11 15:-2.75;11:-7.11 null null null C[C@@H](C(=O)OCc1ccccc1)[C@@H](O)C VDARBCCMTDKLBW-ZJUUUORDSA-N 16239;13886;22739;3050 InChI=1S/C12H16O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3/t9-,10+/m1/s1 C04561 BENZYL-2R3S-2-METHYL-3-HYDROXYBUTANOA cpd02779 MNXM43650 Benzyl (2S,3S)-2-methyl-3-hydroxybutanoate Benzyl (2S,3S)-2-methyl-3-hydroxybutanoate C12H16O3 208 ModelSEED 0 1 0 null 0 -80.72 0.972059 15:15.11 15:-2.75;11:-7.11 null null null C[C@H](C(=O)OCc1ccccc1)[C@@H](O)C VDARBCCMTDKLBW-UWVGGRQHSA-N 28769;22740;3051 InChI=1S/C12H16O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3/t9-,10-/m0/s1 C04562 cpd02780 MNXM3147 Inositol 1,2,4,5,6-pentakisphosphate Inositol 1,2,4,5,6-pentakisphosphate C6H12O21P5 575 ModelSEED -5 1 0 null 0 -1282.46 1.52562 3:2.33;15:6.55;9:6.12;30:1.9;14:1.55;8:1.12 null null null O[C@H]1[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1OP(=O)(O)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-] CTPQAXVNYGZUAJ-XCMZKKERSA-D 2564836 16507;11357;12890;19185;4273;57798 InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3-,4+,5-,6-/m1/s1 C04563 CPD-534 cpd02781 MNXM81246 S-(N-Hydroxy-N-methylcarbamoyl)glutathione S-(N-Hydroxy-N-methylcarbamoyl)glutathione C12H19N4O8S 379 ModelSEED -1 1 0 null 0 -286.19 2.19835 24:1.71;20:2.82;2:14.73;19:8.39;7:15.55 7:-4.44;14:-1.03;2:-4.35;23:9.37;19:-5.67 null null null O=C(N[C@H](C(=O)NCC(=O)[O-])CSC(=O)N(O)C)CC[C@@H](C(=O)[O-])[NH3+] RITFSVQFPRZDHQ-BQBZGAKWSA-M 28608;22022;8936 InChI=1S/C12H20N4O8S/c1-16(24)12(23)25-5-7(10(20)14-4-9(18)19)15-8(17)3-2-6(13)11(21)22/h6-7,24H,2-5,13H2,1H3,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/p-1/t6-,7-/m0/s1 C04572 cpd02782 MNXM7862 UDP-N-acetyl-D-glucosaminouronate UDP-N-acetyl-D-glucosaminouronate C17H22N3O18P2 618 ModelSEED -3 1 0 null 0 -800.12 3.2124 39:3.43;10:9.4;24:1.68;36:13.43;9:12.83;20:2.43 9:-3.6;14:-3.51;33:-3.39;10:-5.7;36:-3.53 null null null CC(=O)N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O)C(=O)[O-])OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-] DZOGQXKQLXAPND-HHKCBAECSA-K 15886;13454;22109;9817;52775;58900;65040;65047 InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-3/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1 C04573 UDP-N-ACETYL-2-AMINO-D-GLUCURONATE cpd02784 MNXM958 23doguln 2,3-Dioxo-L-gulonate C6H7O7 191 ModelSEED -1 1 0 null 0 -247.7 0.721184 13:15.89;11:2.38;6:18.22;10:13.39;2:9.47 10:-3.39;13:-2.9;6:-3.85 null null null [O-]C(=O)C(=O)C(=O)[C@@H]([C@H](CO)O)O GJQWCDSAOUMKSE-STHAYSLISA-M HMDB05971;HMDB06511;HMDB62803 15622;10900;18578;226;60793;57441 InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/p-1/t2-,3+/m0/s1 C04575 23doguln CPD-19692;CPD-334 cpd02785 MNXM93770 Pentagalloyl-beta-D-glucose Pentagalloyl-beta-D-glucose C41H31O26 939 ModelSEED -1 1 0 null 0 -820.53 7.28477 59:7.35;67:8.05;62:7.65;55:6.65;63:7.05;57:11.26 57:-5.9;58:-5.9;48:-5.9;67:-6.71;62:-6.71;55:-6.71 null null null O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O QJYNZEYHSMRWBK-NIKIMHBISA-M InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/p-1/t27-,33-,34+,35-,41+/m1/s1 C04576 12346-PENTAKIS-O-GALLOYL-BETA-D-GLUC cpd02786 MNXM2458 15-OxoETE 15-OxoETE C20H29O3 317 ModelSEED -1 1 0 null 0 -4.54 2.15923 11:4.82 23:-4.59 null null null CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] YGJTUEISKATQSM-USWFWKISSA-M HMDB10210 2142747 15559;11326;19155;761;57410 InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+ C04577 15-OXO-5811-CIS-13-TRANS-ICOSATETRAENO cpd02787 MNXM1988 16-Methoxy-2,3-dihydro-3-hydroxytabersonine 16-Methoxy-2,3-dihydro-3-hydroxytabersonine C22H28N2O4 384 ModelSEED 0 1 0 null 0 10000000 10000000 18:12.08;9:16.84 9:2.19;7:5.85;18:-4.08;27:-7.31;24:-7.99 null null null COc1ccc2c(c1)N[C@@H]1[C@@]32CC[NH+]2[C@H]3[C@@](C[C@]1(O)C(=O)OC)(CC)C=CC2 MLIQIRKAHMVCDD-MMGCJVFTSA-O 18430;11331;19160;768;58485 InChI=1S/C22H28N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,17-18,23,26H,4,9-11,13H2,1-3H3/p+1/t17-,18+,20+,21+,22-/m1/s1 C04578 16-METHOXY-23-DIHYDRO-3-HYDROXYTABERSON cpd02788 MNXM3146 Inositol 1,2,3,5,6-pentakisphosphate Inositol 1,2,3,5,6-pentakisphosphate C6H12O21P5 575 ModelSEED -5 1 0 null 0 -1282.46 1.52562 9:2.33;27:6.55;5:6.12;30:1.9;26:1.55;1:1.12 null null null O[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-] CTPQAXVNYGZUAJ-UOTPTPDRSA-D 48405;47139;48348;58747 InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3+,4-,5-,6-/m1/s1 C04579 mi12356p CPD-6741 cpd02789 MNXM34985 2-Deoxy-2,3-dehydro-N-acetylneuraminic acid 2-Deoxy-2,3-dehydro-N-acetylneuraminic acid C11H16NO8 290 ModelSEED -1 1 0 null 0 -276.64 1.51865 20:16.04;18:3.47;11:14.02;6:15.33;15:14.59;9:13.18 3:-7.33;11:-3.17;9:-3.49;6:-3.46;20:-2.9;15:-3.36 null null null OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)O)C(=O)[O-])O)O JINJZWSZQKHCIP-UFGQHTETSA-M 28062;1073;19548 InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/p-1/t5-,6+,8+,9+,10+/m0/s1 C04580 cpd02790 MNXM3830 3',4',5,6-Tetrahydroxy-3,7-dimethoxyflavone 3',4',5,6-Tetrahydroxy-3,7-dimethoxyflavone C17H14O8 346 ModelSEED 0 1 0 null 0 -195.96 2.84951 24:11.87;10:9.16;14:12.65;25:7.85 13:-7.39;16:-6.63;25:-6.74;24:-6.32;14:-5.4;10:-4.18 null null null COc1cc2oc(c3ccc(c(c3)O)O)c(c(=O)c2c(c1O)O)OC WGWGXVOAFMLMJZ-UHFFFAOYSA-M 27767;11668;1318;19821;77769 InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)13(11)20)15(22)17(24-2)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3/p-1 C04581 CPD-10527 cpd02791 MNXM522 5mdru1p methylthioribulose-1-phosphate C6H11O7PS 259 ModelSEED -2 1 0 null 0 -346.88 0.897294 14:6.73;8:15.39;4:12.54;5:14.48;13:1.73 8:-3.24;6:-8.56;4:-3.8 null null null CSC[C@H]([C@H](C(=O)COP(=O)([O-])[O-])O)O CNSJRYUMVMWNMC-RITPCOANSA-L HMDB01299;HMDB62647 1237107 28096;12768;20615;2100;44141;58548 InChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12)/p-2/t5-,6+/m1/s1 C04582 5mdru1p CPD-1063 cpd02792 MNXM38750 6-Hydroxyl-1,6-dihydropurine ribonucleoside 6-Hydroxyl-1,6-dihydropurine ribonucleoside C10H14N4O5 270 ModelSEED 0 1 0 null 0 -91.79 2.80143 14:12.95;18:14.16;19:14.95;16:12.12 16:-4.02;6:6.39;18:-3.51;9:2.3;14:-3.66;19:-2.9 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1NC=N[C@@H]2O WGRXVKRHIMUTPD-AFPKLJJXSA-N 2196 InChI=1S/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,9-10,15-18H,1H2,(H,11,12)/t4-,6-,7-,9?,10-/m1/s1 C04583 cpd02793 MNXM4416 6-Imino-5-oxocyclohexa-1,3-dienecarboxylate 6-Imino-5-oxocyclohexa-1,3-dienecarboxylate C7H4NO3 150 ModelSEED -1 1 0 null 0 -81.95 3.0249 10:19.79;7:3.84 6:0.56 null null null [O-]C(=O)C1=CC=CC(=O)C1=N BQEPLNUEGNSUTM-UHFFFAOYSA-M 15953;12221;20734;2203;57583 InChI=1S/C7H5NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,8H,(H,10,11)/p-1 C04584 CPD-386 cpd02794 MNXM3975 Diethyl (2R,3R)-2-methyl-3-hydroxysuccinate Diethyl (2R,3R)-2-methyl-3-hydroxysuccinate C9H16O5 204 ModelSEED 0 1 0 null 0 -189.65 0.979598 1:19.25;6:12.54 8:-6.93;10:-7.6;6:-3.87 null null null CCOC(=O)[C@@H]([C@H](C(=O)OCC)C)O UNVUFOXAXGOVFT-RNFRBKRXSA-N 17132;14140;23707;4521 InChI=1S/C9H16O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6-7,10H,4-5H2,1-3H3/t6-,7-/m1/s1 C04586 DIETHYL-2R3R-2-METHYL-3-HYDROXYSUCCIN cpd02795 MNXM50589 Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate C9H16O5 204 ModelSEED 0 1 0 null 0 -189.65 0.979598 1:19.25;6:12.54 8:-6.93;10:-7.6;6:-3.87 null null null CCOC(=O)[C@@H]([C@@H](C(=O)OCC)C)O UNVUFOXAXGOVFT-NKWVEPMBSA-N 27853;23708;4522 InChI=1S/C9H16O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6-7,10H,4-5H2,1-3H3/t6-,7+/m0/s1 C04587 cpd02796 MNXM4127 UDP-N-acetyl-D-galactosamine 4,6-bissulfate UDP-N-acetyl-D-galactosamine 4,6-bissulfate C17H23N3O23P2S2 763 ModelSEED -4 1 0 null 0 -985.9 3.48827 24:2.48;26:-1.66;43:9.4;40:12.92;14:1.69;29:-2.31 10:-3.4;40:-3.6;38:-3.51;43:-5.7 null null null CC(=O)N[C@H]1[C@H](O[C@@H]([C@@H]([C@@H]1O)OS(=O)(=O)[O-])COS(=O)(=O)[O-])OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-] LPADIYKTUSHKJJ-ACMLXWNCSA-J 132115;132803;16544;13471;22113;9821;57806 InChI=1S/C17H27N3O23P2S2/c1-6(21)18-10-12(24)14(42-47(34,35)36)8(5-38-46(31,32)33)40-16(10)41-45(29,30)43-44(27,28)37-4-7-11(23)13(25)15(39-7)20-3-2-9(22)19-17(20)26/h2-3,7-8,10-16,23-25H,4-5H2,1H3,(H,18,21)(H,27,28)(H,29,30)(H,19,22,26)(H,31,32,33)(H,34,35,36)/p-4/t7-,8-,10-,11-,12-,13-,14+,15-,16-/m1/s1 C04589 UDP-ACETYL-ETCETERA-BISSULFATE cpd02797 MNXM1684 sn-3-O-(Geranylgeranyl)glycerol 1-phosphate sn-3-O-(Geranylgeranyl)glycerol 1-phosphate C23H40O6P 443 ModelSEED -1 1 0 null 0 -203.29 2.13852 4:6.77;9:14.07;3:1.78 9:-3.22;10:-2.98 null null null O[C@H](COP(=O)([O-])[O-])COC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C BJLPWUCPFAJINB-UAQSTNRTSA-L 16206;10644;12845;12846;26694;57677 InChI=1S/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/p-2/b20-11+,21-13+,22-15+/t23-/m0/s1 C04590 SN-GERANYLGERANYLGLYCERYL-1-PHOSPHATE cpd02798 MNXM1952 Toluene-cis-dihydrodiol Toluene-cis-dihydrodiol C7H10O2 126 ModelSEED 0 1 0 null 0 -44.71 1.15813 4:13.47;8:14.85 8:-3.27;4:-3.38 null null null O[C@@H]1C(=CC=C[C@@H]1O)C FTZZKLFGNQOODA-NKWVEPMBSA-N 15565;10829;18512;9626 InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h2-4,6-9H,1H3/t6-,7+/m0/s1 C04592 TOLUENECISDHDIOL cpd02799 MNXM1694 micit Methylisocitrate C7H7O7 203 ModelSEED -3 1 0 null 0 -280.63 0.508496 11:3.06;9:3.87;7:13.87;13:5.27 7:-3.93 null null null [O-]C(=O)C[C@@H]([C@](C(=O)[O-])(O)C)C(=O)[O-] HHKPKXCSHMJWCF-WVBDSBKLSA-K 15607;10869;18550;189;57429 InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7-/m1/s1 C04593 micit CPD-618 cpd02800 MNXM6012 13(S)-EOD 13(S)-EOD C18H29O3 293 ModelSEED -1 1 0 null 0 -20.61 3.08757 20:4.99 3:-6.49 null null null CCCCC[C@H]1O/C/1=C/C=C\CCCCCCCC(=O)[O-] ZFVKKBAQVWQQHP-ALADIWIOSA-M 15654;10940;18618;263;57465;18617 InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,14,16H,2-7,9-10,12-13,15H2,1H3,(H,19,20)/p-1/b11-8-,17-14-/t16-/m0/s1 C04594 EPOXYOCTA-CPD cpd02801 MNXM2814 DDE DDE C14H8Cl4 316 ModelSEED 0 1 0 null 0 59.88 2.3867 null null null ClC(=C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl UCNVFOCBFJOQAL-UHFFFAOYSA-N 16598;11130;18851;474 InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H C04596 DICHLOROBIS-CPD cpd02802 MNXM4936 1,2-Bis(3,4-dimethoxyphenyl)propane-1,3-diol 1,2-Bis(3,4-dimethoxyphenyl)propane-1,3-diol C19H24O6 348 ModelSEED 0 1 0 null 0 -107.34 2.69651 11:15.45;10:14 10:-3.23;16:-5.99;22:-7.27;23:-6.55;13:-7.82;11:-2.64 null null null OC[CH]([CH](c1ccc(c(c1)OC)OC)O)c1ccc(c(c1)OC)OC MLKIARXZUAHWAV-UHFFFAOYSA-N 27670;11141;18867;485 InChI=1S/C19H24O6/c1-22-15-7-5-12(9-17(15)24-3)14(11-20)19(21)13-6-8-16(23-2)18(10-13)25-4/h5-10,14,19-21H,11H2,1-4H3 C04597 12-BIS34-DIMETHOXYPHENYLPROPANE-13- cpd02803 MNXM7624 2-Acetyl-1-alkyl-sn-glycero-3-phosphocholine 2-Acetyl-1-alkyl-sn-glycero-3-phosphocholine C10H21NO7PR 299 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@@H](OC(=O)C)COP(=O)(OCC[N+](C)(C)C)[O-] HVAUUPRFYPCOCA-AREMUKBSSA-N HMDB62195 44811 InChI=1S/C26H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3/t26-/m1/s1 C04598 Alkyl-acetyl-glycero-phosphocholines cpd02804 MNXM6042 MPTP MPTP C12H15N 173 ModelSEED 0 1 0 null 0 74.93 1.39146 11:8.04 null null null C[NH+]1CCC(=CC1)c1ccccc1 PLRACCBDVIHHLZ-UHFFFAOYSA-O 17963;11263;19059;639 InChI=1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3/p+1 C04599 cpd02805 MNXM3187 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate C8H5NO5 195 ModelSEED -2 1 0 null 0 -156.97 1.71234 8:12.11;9:3.61;12:5.09 8:-6.18;11:2.12 null null null [O-]C(=O)c1c(cnc(c1O)C)C(=O)[O-] LVJJEIJOKPHQOU-UHFFFAOYSA-L HMDB06955 11807;17978;1518;20037;77620 InChI=1S/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)/p-2 C04604 CPD-234 cpd02806 MNXM4382 5-(3,4-Diacetoxybut-1-ynyl)-2,2'-bithiophene 5-(3,4-Diacetoxybut-1-ynyl)-2,2'-bithiophene C16H14O4S2 334 ModelSEED 0 1 0 null 0 6.94 5.30091 6:-8.38;22:-6.71;3:-9.58;20:-7.3 null null null CC(=O)O[CH](C#Cc1ccc(s1)c1cccs1)COC(=O)C RGIIXLVKXLFDLP-UHFFFAOYSA-N 16013;12087;2014;20523 InChI=1S/C16H14O4S2/c1-11(17)19-10-13(20-12(2)18)5-6-14-7-8-16(22-14)15-4-3-9-21-15/h3-4,7-9,13H,10H2,1-2H3 C04606 5-34-DIACETOXYBUT-1-YNYL-22-BITHIOP cpd02807 MNXM2794 Cosmetin Cosmetin C21H20O10 432 ModelSEED 0 1 0 null 0 -266.52 3.10513 12:15.16;31:8.7;11:13.53;24:9.94;10:14.59;7:12.65 7:-3.74;10:-3.51;24:-3.83;11:-3.49;3:-4.11;12:-2.9 null null null OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O KMOUJOKENFFTPU-QNDFHXLGSA-M 16778;12252;20780;2282;77722 InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/p-1/t16-,18-,19+,20-,21-/m1/s1 C04608 APIGENIN-7-O-BETA-D-GLUCOSIDE cpd02808 MNXM162831 D-Galactosyl-3-N-acetyl-beta-D-galactosamine D-Galactosyl-3-N-acetyl-beta-D-galactosamine C14H25NO11 383 ModelSEED 0 1 0 null 0 -371.11 3.05383 11:11.87;25:13.73;26:14.81;9:13.25;20:12.65;24:14.4 20:-3.74;24:-3.51;25:-3.49;9:-3.49;21:-2.9;26:-2.9 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)NC(=O)C HMQPEDMEOBLSQB-LSHHYBMRSA-N 18113;12945;20968;4147;61243 InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14?/m1/s1 CPD-8546 cpd02809 MNXM164844 Indol-3-ylacetyl-myo-inositol L-arabinoside Indol-3-ylacetyl-myo-inositol L-arabinoside C21H27NO11 469 ModelSEED 0 1 0 null 0 -314.75 3.01358 22:13.34;29:12.44;20:14.24;23:13.77;18:12.93;32:14.68 32:-3.51;22:-3.5;18:-3.5;23:-3.5;20:-3.5;33:-3.37 null null null O=C(Cc1c[nH]c2c1cccc2)O[C@@H]1[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O RBVNENAKUTUHCM-WLTDUWBPSA-N InChI=1S/C21H27NO11/c23-11-7-31-21(18(30)13(11)25)33-20-16(28)14(26)19(15(27)17(20)29)32-12(24)5-8-6-22-10-4-2-1-3-9(8)10/h1-4,6,11,13-23,25-30H,5,7H2/t11-,13-,14-,15+,16-,17+,18+,19-,20+,21-/m0/s1 C04611 cpd02810 MNXM90308 UDP-2-acetamido-4-dehydro-2,6-dideoxyglucose UDP-2-acetamido-4-dehydro-2,6-dideoxyglucose C17H23N3O16P2 587 ModelSEED -2 1 0 null 0 -714.11 3.14084 20:2.48;29:11.06;9:13.01;10:9.39;14:14.32;24:1.69 33:-3.71;9:-3.6;14:-3.51;10:-5.7;30:-4.3 null null null CC(=O)N[C@H]1[C@H](O[C@@H](C(=O)[C@@H]1O)C)OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-] XBILTLYIKDPORV-HZUXRPHDSA-L 62375;62420 InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-2/t6-,8-,10-,12-,13-,14-,15-,16-/m1/s1 C04613 CPD-13847 cpd02811 MNXM94022 3-(alpha-D-Mannosyl)-beta-D-mannosyl-R 3-(alpha-D-Mannosyl)-beta-D-mannosyl-R C12H21O11R 342 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O 10263 C04614 cpd02812 MNXM3963 D-erythro-Isocitric acid D-erythro-Isocitric acid C6H5O7 189 ModelSEED -3 1 0 null 0 -279.02 0.477608 8:3.75;6:14.02;10:2.95;12:5.15 6:-3.88 null null null [O-]C(=O)C[C@@H]([C@@H](C(=O)[O-])O)C(=O)[O-] ODBLHEXUDAPZAU-OKKQSCSOSA-K 15563;10830;18514;160 InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4-/m0/s1 C04617 CPD-10748 cpd02813 MNXM4922 (E)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide (E)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide C11H8N2O5 248 ModelSEED 0 1 0 null 0 10000000 10000000 13:14.06 4:-5.69;13:-0.98;18:-3.55 null null null NC(=O)/C(=C/c1ccc(o1)N(=O)=O)/c1ccco1 LYAHJFZLDZDIOH-SOFGYWHQSA-N 15659;10945;18626;274 InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/b8-6+ C04621 CPD-2204 cpd02814 MNXM4933 (Z)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide (Z)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide C11H8N2O5 248 ModelSEED 0 1 0 null 0 10000000 10000000 14:14.06 3:-5.69;14:-0.98;15:-3.55 null null null NC(=O)/C(=C\c1ccc(o1)N(=O)=O)/c1ccco1 LYAHJFZLDZDIOH-VURMDHGXSA-N 15660;11079;18811;450 InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/b8-6- C04622;C19558 Z-2-2-FURYL-3-5-NITRO-2-FURYLACRYL cpd02815 MNXM2659 DDT DDT C14H9Cl5 352 ModelSEED 0 1 0 null 0 48.03 2.11073 null null null ClC([CH](c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl YVGGHNCTFXOJCH-UHFFFAOYSA-N HMDB32127 16130;11129;18849;472 InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H C04623 CPD-43 cpd02816 MNXM4268 3,5-Dichloro-2,5-dihydro-2-oxofuran-5-acetate 3,5-Dichloro-2,5-dihydro-2-oxofuran-5-acetate C6H3Cl2O4 209 ModelSEED -1 1 0 null 0 -141.46 1.34262 9:3.29 12:-7.26 null null null [O-]C(=O)CC1(Cl)OC(=O)C(=C1)Cl RNYNGUYSDYOCLB-UHFFFAOYSA-M 16106;11437;19344;905;57641 InChI=1S/C6H4Cl2O4/c7-3-1-6(8,2-4(9)10)12-5(3)11/h1H,2H2,(H,9,10)/p-1 C04625 24-DICHLORO-25-DIHYDRO-5-OXOFURAN-2-AC cpd02817 MNXM921 CoB Coenzyme B C11H20NO7PS 341 ModelSEED -2 1 0 null 0 -353.814 1.11529 8:3.36;3:15.74;21:10.2;13:1.74;14:6.83 21:-9.56;3:-4.92 null null null SCCCCCCC(=O)N[C@@H]([C@H](OP(=O)([O-])[O-])C)C(=O)[O-] JBJSVEVEEGOEBZ-SCZZXKLOSA-K 28890;12434;12534;14009;21474;23350;29046;46031;7093;58596 InChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/p-3/t8-,10+/m1/s1 C04628 cob CPD-1281 cpd02818 MNXM88043 Trimethylamine(alkyl-substituted derivatives) Trimethylamine(alkyl-substituted derivatives) C3H10N 60 ModelSEED 1 1 0 null 0 4.55 1.21484 1:9.57 null null null null cpd02819 MNXM90757 UDP-2-acetamido-4-amino-2,4,6-trideoxyglucose UDP-2-acetamido-4-amino-2,4,6-trideoxyglucose C17H27N4O15P2 589 ModelSEED -1 1 0 null 0 -685.42 3.20471 20:2.48;10:9.5;33:13.85;14:14.45;9:12.96;24:1.69 30:-4.16;36:8.7;9:-3.6;14:-3.51;10:-5.7;33:-3.25 null null null CC(=O)N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)[NH3+])C)OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-] FUUMLYWEEZBCQR-UINYWEPJSA-M 63273;67180;63277;67133 InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-1/t6-,8-,10-,11-,12-,13+,14-,15-,16-/m1/s1 C04630 CPD-13846 cpd02820 MNXM1688 uaccg UDP-N-acetylglucosamine enolpyruvate C20H26N3O19P2 674 ModelSEED -3 1 0 null 0 -800.68 3.30674 27:3.63;40:9.4;14:1.68;37:12.86;16:13.5;25:2.45 37:-3.6;35:-3.51;40:-5.7;6:-4.21;16:-3.49 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H]([C@@H]1O)OC(=C)C(=O)[O-])NC(=O)C BEGZZYPUNCJHKP-DBYWSUQTSA-K 16435;13466;13467;22110;9818;57771;68483;68507 InChI=1S/C20H29N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,9-10,12-17,19,24,27-29H,1,5-6H2,2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-3/t9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1 C04631 uaccg UDP-ACETYL-CARBOXYVINYL-GLUCOSAMINE cpd02821 MNXM5407 1,2-Dihydroxycyclohexa-3,5-diene-1-carboxylate 1,2-Dihydroxycyclohexa-3,5-diene-1-carboxylate C7H7O4 155 ModelSEED -1 1 0 null 0 -125.07 1.35942 7:14.47;5:12.59;9:3.55 5:-4.38;7:-3.45 null null null [O-]C(=O)C1(O)C=CC=C[CH]1O PUCYIVFXTPWJDD-UHFFFAOYSA-M 17708;11182;18952;555;36104 InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/p-1 C04634 cpd02822 MNXM162356 1-Alkenylglycerophosphoethanolamine 1-Alkenylglycerophosphoethanolamine C7H14NO6PR 240 ModelSEED -1 1 0 null 0 10000000 10000000 null null null */C=C\OC[C@H](COP(=O)(OCC[NH3+])[O-])O 15785;11185;11236;18958;37641;564;57514 C04635 1-Alkenylglycerophosphoethanolamines cpd02823 MNXM4227 1-Acyl-2-linoleoyl-sn-glycero-3-phosphocholine 1-Acyl-2-linoleoyl-sn-glycero-3-phosphocholine C27H49NO8PR 547 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)* 15726;11224;18988;585;60000 C04636 1-ACYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOC cpd02824 MNXM90594 2,3-Bis-O-(geranylgeranyl)glycerol 1-phosphate 2,3-Bis-O-(geranylgeranyl)glycerol 1-phosphate C43H72O6P 715 ModelSEED -1 1 0 null 0 -77.9 4.19038 4:6.77;3:1.78 8:-3.59;11:-2.76 null null null C/C(=C\COC[C@@H](COP(=O)([O-])[O-])OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C WHMXLRRVANEOOG-MVFIEKMPSA-L 16266;11416;19305;871;50725;57707;58837 InChI=1S/C43H73O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H2,44,45,46)/p-2/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-/m0/s1 C04638 BIS-GERANYLGERANYLGLYCEROL-PHOSPHATE cpd02825 MNXM91860 2,4-Dioxotetrahydropyrimidine D-ribonucleotide 2,4-Dioxotetrahydropyrimidine D-ribonucleotide C9H14N2O9P 325 ModelSEED -1 1 0 null 0 -406.78 1.84114 20:6.77;14:14.36;10:11.32;9:13.03;19:1.78 2:-6.5;10:-5.74;9:-3.6;14:-3.5;3:-3.75 null null null O=C1CCN(C(=O)N1)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-] NBWDKGJHOHJBRJ-XVFCMESISA-K InChI=1S/C9H15N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h4,6-8,13-14H,1-3H2,(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 cpd02826 MNXM162804 fpram 5'-Phosphoribosylformylglycinamidine C8H15N3O8P 313 ModelSEED -1 1 0 null 0 -381.6 2.1938 14:15.62;18:6.67;10:14.29;7:12.96;17:1.78 2:-5.03;7:-3.6;10:-3.5;14:-0.58;12:7.45 null null null O=CNCC(=[NH2+])N[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-] PMCOGCVKOAOZQM-XVFCMESISA-L InChI=1S/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/p-2/t4-,6-,7-,8-/m1/s1 cpd02827 MNXM4273 2-(alpha-D-Galactosyl)-sn-glycerol 3-phosphate 2-(alpha-D-Galactosyl)-sn-glycerol 3-phosphate C9H18O11P 333 ModelSEED -1 1 0 null 0 -487.16 1.63139 20:6.77;14:13.52;7:12.65;11:14.4;19:1.78;17:14.86 7:-3.74;11:-3.51;4:-4.09;14:-3.49;17:-2.9;15:-2.9 null null null OC[CH](O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)COP(=O)([O-])[O-] PLJAVYDLNJODGD-XIBIAKPJSA-L 17506;11465;19415;976;58169 InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6+,7+,8-,9+/m1/s1 C04641 CPD-456 cpd02828 MNXM1628 5cm2hms 5-Carboxymethyl-2-hydroxymuconic semialdehyde C8H6O6 198 ModelSEED -2 1 0 null 0 -187.4 1.16659 13:3.2;12:11.55;9:4.03 12:-6.21;7:-5.76 null null null O=C/C(=C\CC(=O)C(=O)[O-])/CC(=O)[O-] NLXIEJRQAIHYPN-IOBHVTPZSA-L 17142;1129;11586;12114;27029;58030 InChI=1S/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4,10H,3H2,(H,11,12)(H,13,14)/p-2/b5-1-,6-2- C04642 5cmhmsa CPD-783 cpd02829 MNXM3493 3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholanate 3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholanate C24H37O5 405 ModelSEED -1 1 0 null 0 -159.43 7.0827 26:18.36;28:4.44 19:-0.33;26:-1.37;10:-7.43 null null null O[C@@H]1CC[C@]2([C@@H](C1)CC(=O)[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)[O-])C)C)C RHCPKKNRWFXMAT-RRWYKFPJSA-M HMDB00391 11893;16390;1688;20209;20210 InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1 C04643 CHOLANATE2 cpd02830 MNXM162803 3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA 3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA C48H77N7O19P3S 1180 ModelSEED -3 1 0 null 0 -822.18 8.08794 47:2.01;59:1.46;43:2.62;36:12.78;60:6.72 66:-3.48;69:3.94;65:-9.18;36:-3.77 null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([CH]1[CH]2CC[C@]2([CH]1CC[CH]2[CH](CCC[CH](C(=O)SCCNC(=O)CCNC(=O)[CH](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C)C)C)O)C SBYLHTNKEWSLBA-UVNMPUASSA-J HMDB02159 15494;11903;1709;20234 InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4/t26-,27?,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 C04644 cpd02831 MNXM92357 Glycoprotein 6-(D-glucose-1-phospho)-D-mannose Glycoprotein 6-(D-glucose-1-phospho)-D-mannose C40H67N5O31P 1144 ModelSEED -1 1 0 null 0 -1112.21 7.93098 null null null OC[C@H]1O[C@H](OP(=O)(OC[C@H]2O[C@H](O*)[C@H]([C@H]([C@@H]2O)O)O)[O-])[C@@H]([C@H]([C@@H]1O)O)O C04645 cpd02832 MNXM3196 6-Thioinosine 5'-monophosphate 6-Thioinosine 5'-monophosphate C10H12N4O7PS 363 ModelSEED -1 1 0 null 0 -260.634 3.08157 22:6.7;16:7.6;21:1.84;14:12.87;18:14.27 18:-3.51;14:-3.66;9:-3.13;15:0.86 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2=S)COP(=O)([O-])[O-] ZKRFOXLVOKTUTA-KQYNXXCUSA-L HMDB60416 2332 InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/p-2/t4-,6-,7-,10-/m1/s1 C04646 6tins5mp cpd02833 MNXM2001 alpha-L-Fucosyl-(1->2)-D-galactosyl-R alpha-L-Fucosyl-(1->2)-D-galactosyl-R C34H57N5O22 887 ModelSEED 0 1 0 null 0 -706.7 6.57978 null null null *O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O)O 16124;10292;12333;12334;22459;5485;57648 C04648 H-antigen cpd02834 MNXM59248 L-2-Amino-4-(hydroxymethylphosphinyl)butanoate L-2-Amino-4-(hydroxymethylphosphinyl)butanoate C5H12NO4P 181 ModelSEED 0 1 0 null 0 10000000 10000000 11:14.51;2:19.08;9:2.45 8:-7.69;6:9.31;11:-3.01 null null null [O-]C(=O)[C@H](CCP(=O)(C)[O-])[NH3+] IAJOBQBIJHVGMQ-BYPYZUCNSA-M 28030;21196;6157 InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/p-1/t4-/m0/s1 C04650 L-PHOSPHINOTHRICIN cpd02835 MNXM1199 u23ga UDP-2,3-bis(3-hydroxytetradecanoyl)glucosamine C43H75N3O20P2 1015 ModelSEED -2 1 0 null 0 -831.55 3.91978 29:2.48;57:9.4;50:12.86;12:13.48;46:14.22;18:1.69 50:-3.6;46:-3.51;57:-5.7;12:-3.49;23:-2.9;4:-4.32 null null null CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)O)O)CO)OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-])O KOJCFMYSTWNMQW-RUAJDYCTSA-L 78847;82845 InChI=1S/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)66-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)/p-2/t29-,30-,31-,32-,36-,37-,38-,39-,40-,41-,42-/m1/s1 C04652 u23ga OH-MYRISTOYL cpd02836 MNXM3139 (13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate (13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate C20H31O5 351 ModelSEED -1 1 0 null 0 -128.8 1.30438 10:14.78;7:17.41;23:4.35 8:-7.61;16:-5.04;10:-2.89 null null null CCCCCC(=O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)[O-] VXPBDCBTMSKCKZ-XQHNHVHJSA-M HMDB01320;HMDB11598;HMDB62691 15548;10823;145;57401 InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t16-,17-,19-/m1/s1 C04654 13E-11-ALPHA-HYDROXY-915-DIOXOPROST-1 cpd02837 MNXM4172 (2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylate (2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylate C16H25O7 329 ModelSEED -3 1 0 null 0 -266.05 1.01081 12:5.81;9:3.56;14:5.13;5:13.7 5:-4.08 null null null CCCCCCCCCC[C@@H](C(C(=O)[O-])(CC(=O)[O-])O)C(=O)[O-] DQIHPEKINXOMBM-WBMJQRKESA-K 15608;10870;18551;190;57430 InChI=1S/C16H28O7/c1-2-3-4-5-6-7-8-9-10-12(14(19)20)16(23,15(21)22)11-13(17)18/h12,23H,2-11H2,1H3,(H,17,18)(H,19,20)(H,21,22)/p-3/t12-,16+/m1/s1 C04655 HYDROXYTRIDECANE-ETCETERA-TRICARBOXYLATE cpd02838 MNXM3927 1,3-beta-D-Galactosyl-N-acetyl-D-glucosaminyl-R 1,3-beta-D-Galactosyl-N-acetyl-D-glucosaminyl-R C14H24NO11R 383 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O*)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)NC(=O)C 18915;12354;529;57645 C04656 cpd02839 MNXM35917 3'-Deoxydihydrostreptomycin 6,3''-bis-phosphate 3'-Deoxydihydrostreptomycin 6,3''-bis-phosphate C21H44N7O17P2 728 ModelSEED 1 1 0 null 0 -749.33 4.99999 41:1.39;46:6.94;42:6.37;45:1.99 34:10.98;38:7.84;36:11.58;32:-2.45 null null null OC[C@H]1[C@H](C)O[C@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1[NH2+]C)OP(=O)([O-])[O-])O)O[C@@H]1[C@@H](NC(=[NH2+])N)[C@H](O)[C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])NC(=[NH2+])N PVNBAUCASRIGKP-AWMQQPGVSA-M 27944;1341;19846 InChI=1S/C21H43N7O17P2/c1-5-6(3-29)14(42-18-10(26-2)17(45-47(37,38)39)11(31)7(4-30)41-18)19(40-5)43-15-8(27-20(22)23)12(32)9(28-21(24)25)16(13(15)33)44-46(34,35)36/h5-19,26,29-33H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,34,35,36)(H2,37,38,39)/p-1/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14+,15+,16-,17-,18-,19-/m0/s1 C04660 cpd02840 MNXM4350 3alpha,7alpha,12beta-Trihydroxy-5beta-cholanate 3alpha,7alpha,12beta-Trihydroxy-5beta-cholanate C24H39O5 407 ModelSEED -1 1 0 null 0 -165.99 7.10531 26:18.3;28:4.48 26:-1.47;10:-0.73;19:-0.16 null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@H]1CC[C@@H]2[C@H](CCC(=O)[O-])C)C)O)C BHQCQFFYRZLCQQ-KRHHAYMPSA-M HMDB00312 15755;11900;20211;58663;59453;36240;1700;20212;20224 InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1 C04661 CPD-1085 cpd02841 MNXM94290 5-Amino-1-ribofuranosylimidazole-4-carboxyamide 5-Amino-1-ribofuranosylimidazole-4-carboxyamide C9H13N4O6 273 ModelSEED -1 1 0 null 0 -168.8 1.91095 14:14.16;16:14.95;15:19.3;9:12.87;18:2.37 15:-2.12;12:6.61;14:-3.51;11:-1.62;9:-3.66;16:-2.9 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(c1N)C(=O)N RTRQQBHATOEIAF-UUOKFMHZSA-O InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/p+1/t3-,5-,6-,9-/m1/s1 cpd02842 MNXM5684 Co-Methyl-Co-5-hydroxybenzimidazolylcob(I)amide Co-Methyl-Co-5-hydroxybenzimidazolylcob(I)amide C60H89CoN13O15P 1321 ModelSEED 0 1 0 null 0 10000000 10000000 85:14.78;73:13.15;71:9.73;89:1.82 73:-3.61;2:6.74;71:-6.36;3:-5.27;85:-2.9;5:-9.46 null null null OC[C@H]1O[C@H]2[C@@H]([C@@H]1OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@]1(C3=C(C4=[N+]5[Co]67(n8c[n+]2c2ccc(cc82)O)(C)[N+]2=C(C=C5C([C@@H]4CCC(=O)N)(C)C)[C@H]([C@](C2=C(C2=[N+]7[C@]([C@H]([N+]36)[C@@H]1CC(=O)N)(C)[C@@]([C@@H]2CCC(=O)N)(C)CC(=O)N)C)(C)CC(=O)N)CCC(=O)N)C)C)O VPKSATWUTVJDMY-CXCINMATSA-L 16379;12418;20879;3769 InChI=1S/C60H86N13O15P.CH3.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);1H3;/q;;+2/p-2/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1 CPD-7163 cpd02843 MNXM1422 eig3p D-erythro-imidazol-glycerol-phosphate C6H9N2O6P 237 ModelSEED -2 1 0 null 0 -288.2 1.17885 10:13.69;14:6.82;11:14.91;6:12.45;13:1.78 11:-3.44;10:-3.69;4:5.82 null null null O[C@@H]([C@H](c1nc[nH]c1)O)COP(=O)([O-])[O-] HFYBTHCYPKEDQQ-RITPCOANSA-L HMDB12208 17805;12888;20923;4270;58278 InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/p-2/t5-,6+/m1/s1 C04666 eig3p D-ERYTHRO-IMIDAZOLE-GLYCEROL-P cpd02844 MNXM3737 (1S,4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate (1S,4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate C7H9O4 157 ModelSEED -1 1 0 null 0 -135.48 0.921502 11:13.6;2:19.02;7:4.07 11:-3.41;10:-7.96 null null null [O-]C(=O)[C@H]1CC[C@@H](C(=O)C1)O BYPXGAVDTZXOLE-WHFBIAKZSA-M 15567;10832;167;18518;57414 InChI=1S/C7H10O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-5,8H,1-3H2,(H,10,11)/p-1/t4-,5-/m0/s1 C04670 CPD-1945 cpd02845 MNXM2766 (5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate (5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate C20H31O5 351 ModelSEED -1 1 0 null 0 -127.25 1.28211 23:4.25;7:17.67;10:14.81;11:19.99 8:-7.71;10:-2.88;16:-7.1 null null null CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-] CUJMXIQZWPZMNQ-XYYGWQPLSA-M HMDB02776;HMDB11650;HMDB12481 15550;10909;244;57402 InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/p-1/b7-4-/t16-,17-,19-/m1/s1 C04671 ALPHA-HYDROXY-915-DIOXOPROSTANOATE cpd02846 MNXM722773 12,13(S)-EOT 12,13(S)-EOT C18H27O3 291 ModelSEED -1 1 0 null 0 1.75 3.18775 17:4.99 3:-6.5 null null null CC/C=C\C[C@@H]1O/C/1=C\C=C/CCCCCCCC(=O)[O-] YZBZORUZOSCZRN-DCUPSMFCSA-M 134055;136633;15653;18616;262;36438;10939;18615 InChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/p-1/b10-3-,11-8-,17-14-/t16-/m0/s1 C04672 CPD-728 cpd02847 MNXM3434 1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol 1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol C7H14N3O5 220 ModelSEED 1 1 0 null 0 -166.26 1.95054 10:9.68;12:14.24;15:18.53;6:13.5;8:15.46 15:-3.82;14:11.22;12:-3.51;4:-3.05;6:-3.69;8:-3.37 null null null NC(=[NH2+])N[C@H]1[C@H](O)[C@@H](O)[C@@H](C(=O)[C@@H]1O)O MMPAYJAQJWVMJV-URDJKYRMSA-O 17845;11346;19179;803;58291 InChI=1S/C7H13N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-4,6,11-13,15H,(H4,8,9,10)/p+1/t1-,2-,3+,4+,6-/m0/s1 C04673 cpd02848 MNXM3837 3-D-Glucuronosyl-N2,6-disulfo-beta-D-glucosamine 3-D-Glucuronosyl-N2,6-disulfo-beta-D-glucosamine C12H18NO17S2 512 ModelSEED -3 1 0 null 0 -606.232 3.13042 6:8.65;11:11.82;28:3.02;21:12.73;30:-2.31;16:-1.42 21:-3.74;27:-3.54;11:-4.14;25:-3.52 null null null O[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@H]1NS(=O)(=O)[O-])O[CH]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O)O CRPMVGCTWVCEFA-STDISIGGSA-K 17446;11755;1479;19945;58150 InChI=1S/C12H21NO17S2/c14-4-2(1-27-32(24,25)26)28-11(20)3(13-31(21,22)23)8(4)29-12-7(17)5(15)6(16)9(30-12)10(18)19/h2-9,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/p-3/t2-,3-,4-,5+,6+,7-,8-,9+,11-,12?/m1/s1 C04674 cpd02849 MNXM2078 3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA 3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA C32H48N7O20P3S 975 ModelSEED -4 1 0 null 0 -871.98 3.6933 30:2.61;26:2.01;23:1.46;63:4.55;22:6.72 17:3.83;9:-3.48;8:-9.18 null null null O=C(NCCSC(=O)CC(CC(=O)[O-])(CCC=C(C)C)O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O ATTJZXQHBIJXLV-AWVQIHIZSA-I HMDB60372 15483;11810;11811;1521;20040;57341 InChI=1S/C32H52N7O20P3S/c1-18(2)6-5-8-32(47,12-21(41)42)13-22(43)63-11-10-34-20(40)7-9-35-29(46)26(45)31(3,4)15-56-62(53,54)59-61(51,52)55-14-19-25(58-60(48,49)50)24(44)30(57-19)39-17-38-23-27(33)36-16-37-28(23)39/h6,16-17,19,24-26,30,44-45,47H,5,7-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t19-,24-,25-,26+,30-,32?/m1/s1 C04675 3-HYDROXY-3-4-METHYLPENT-3-EN-1-YLG-COA cpd02850 MNXM1052 Testololactone Testololactone C19H26O3 302 ModelSEED 0 1 0 null 0 -59.33 6.91225 22:-7.05;20:-4.81 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)O2)C)C CNIXJDVUMXTEKX-DZBHQSCQSA-N 18084;11866;15213;15922;1620;20148;26882 InChI=1S/C19H26O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h11,14-16H,3-10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1 C04676 TESTOLOLACTONE cpd02851 MNXM365 aicar AICAR C9H13N4O8P 337 ModelSEED -2 1 0 null 0 -336.61 1.93359 16:12.53;15:14.28;21:6.78;12:13.12;20:1.78 9:4.82;15:-3.51;12:-3.66;8:-3.01;5:-5.12;16:-1 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc(c1N)C(=O)N)COP(=O)([O-])[O-] NOTGFIUVDGNKRI-UUOKFMHZSA-L HMDB01517 111409 18406;12102;18966;40739;573;58475 InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/p-2/t3-,5-,6-,9-/m1/s1 C04677 aicar AICAR cpd02852 MNXM36364 m-Carboxyphenyl phenylacetamidomethylphosphonate m-Carboxyphenyl phenylacetamidomethylphosphonate C16H14NO6P 347 ModelSEED -2 1 0 null 0 -256.39 1.74625 4:15.28;15:1.05;23:3.83 4:-4.7 null null null O=C(Cc1ccccc1)NCP(=O)(Oc1cccc(c1)C(=O)[O-])[O-] PQNMYMXNEUQFAJ-UHFFFAOYSA-L 10586 InChI=1S/C16H16NO6P/c18-15(9-12-5-2-1-3-6-12)17-11-24(21,22)23-14-8-4-7-13(10-14)16(19)20/h1-8,10H,9,11H2,(H,17,18)(H,19,20)(H,21,22)/p-2 C04684 cpd02853 MNXM4788 PGA1 PGA1 C20H31O4 335 ModelSEED -1 1 0 null 0 -86.42 1.31966 22:4.45;7:19.83;15:17.75 15:-1.6;8:-5.1 null null null CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[CH]1CCCCCCC(=O)[O-])O BGKHCLZFGPIKKU-LDDQNKHRSA-M HMDB02656 15545;10821;143;26314;57398;92069 InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/p-1/b14-12+/t16-,17-,18+/m0/s1 C04685 HC02202 CPD-1911 cpd02854 MNXM4789 Prostaglandin C1 Prostaglandin C1 C20H31O4 335 ModelSEED -1 1 0 null 0 -88.11 1.28608 15:17.77;22:4.38 8:-7.58;15:-1.59 null null null CCCCC[C@@H](/C=C/C1=CCC(=O)[C@@H]1CCCCCCC(=O)[O-])O PUIBPGHAXSCVRF-QHFGJBOXSA-M HMDB60104;HMDB62756 15546;10822;144;26318;57399 InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24)/p-1/b14-12+/t17-,18+/m0/s1 C04686 HC02206 CPD-1912 cpd02855 MNXM3736 (1S,3R,4S)-3,4-Dihydroxycyclohexane-1-carboxylate (1S,3R,4S)-3,4-Dihydroxycyclohexane-1-carboxylate C7H11O4 159 ModelSEED -1 1 0 null 0 -142.04 1.02216 10:15.38;7:4.26;11:14.04 11:-3.09;10:-3.09 null null null O[C@H]1CC[C@@H](C[C@H]1O)C(=O)[O-] PTPROPUVXIZJPL-HCWXCVPCSA-M 15566;10831;164;18516;57413 InChI=1S/C7H12O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6,8-9H,1-3H2,(H,10,11)/p-1/t4-,5-,6+/m0/s1 C04687 CPD-1944 cpd02856 MNXM2185 2-(Acetamidomethylene)-3-(hydroxymethyl)succinate 2-(Acetamidomethylene)-3-(hydroxymethyl)succinate C8H9NO6 215 ModelSEED -2 1 0 null 0 -209.9 0.89347 7:14.12;10:4.02;8:3;12:15.61 7:-2.97;12:-2.67 null null null OC[CH](/C(=C/NC(=O)C)/C(=O)[O-])C(=O)[O-] BHXUWJPOOLFBAP-DJWKRKHSSA-L 16216;11472;11475;19412;972;19418 InChI=1S/C8H11NO6/c1-4(11)9-2-5(7(12)13)6(3-10)8(14)15/h2,6,10H,3H2,1H3,(H,9,11)(H,12,13)(H,14,15)/p-2/b5-2- C04690 2-HYDROXYMETHYL-3-ACETAMIDOMETHYLENE cpd02857 MNXM1219 2dda7p DAHP C7H10O10P 286 ModelSEED -3 1 0 null 0 -469.06 0.698492 6:14.07;16:2.94;8:14.56;11:1.74;12:6.92;7:13.18 4:-3.47;8:-3.16;6:-3.37;17:-9.71 null null null O[C@@H]([C@H]([C@@H](CC(=O)C(=O)[O-])O)O)COP(=O)([O-])[O-] PJWIPEXIFFQAQZ-PUFIMZNGSA-K 964909 18150;1053;11544;11785;11786;19523;20003;29477;58394 InChI=1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/p-3/t3-,5-,6+/m1/s1 C04691 2dda7p 3-DEOXY-D-ARABINO-HEPTULOSONATE-7-P cpd02858 MNXM3805 cmaphis 2-[3-Carboxy-3-(methylammonio)propyl]-L-histidine C11H18N4O4 270 ModelSEED 0 1 0 null 0 -116.07 1.55169 null null null *NC(=O)[C@H](Cc1c[nH]c(n1)CC[C@@H](C(=O)[O-])[NH2+]C)NC(=O)* YBMOTEQVMANKGX-JAMMHHFISA-N HMDB11654 16475;11492;1281;19430;57784 InChI=1S/C11H18N4O4/c1-13-8(11(18)19)2-3-9-14-5-6(15-9)4-7(12)10(16)17/h5,7-8,13H,2-4,12H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t7-,8?/m0/s1 C04692 cmaphis cpd02859 MNXM3874 5-O-(Indol-3-ylacetyl-myo-inositol) D-galactoside 5-O-(Indol-3-ylacetyl-myo-inositol) D-galactoside C22H29NO12 499 ModelSEED 0 1 0 null 0 -352.97 3.20339 18:12.9;34:13.28;30:12.42;20:13.64;33:14.55;23:14.04 18:-3.51;25:-3.5;20:-3.5;34:-3.49;23:-3.49;35:-2.9 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@@H]([C@H]2O)O)OC(=O)Cc2c[nH]c3c2cccc3)[C@@H]([C@H]([C@H]1O)O)O VHFRZSJSHFOBOM-AJQUYQQFSA-N 17391;12095;20534;2105 InChI=1S/C22H29NO12/c24-7-11-13(26)14(27)18(31)22(33-11)35-21-17(30)15(28)16(29)20(19(21)32)34-12(25)5-8-6-23-10-4-2-1-3-9(8)10/h1-4,6,11,13-24,26-32H,5,7H2/t11-,13+,14+,15-,16+,17+,18-,19-,20+,21-,22?/m1/s1 C04695 5-O-INDOL-3-YLACETYL-MYO-ETCETERA cpd02860 MNXM4042 Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside C13H24O10 340 ModelSEED 0 1 0 null 0 -325.88 3.03523 22:15.27;9:14.76;21:14.26;20:13.63;11:13.09;6:12.52 6:-3.47;9:-3.51;12:-3.53;21:-3.49;22:-2.9;20:-3.52 null null null CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O)O ZUPSABSQBFCIOU-IBVRSMRASA-N 17512;14594;25262;6862 InChI=1S/C13H24O10/c1-4-6(15)8(17)10(19)12(21-4)23-11-9(18)7(16)5(3-14)22-13(11)20-2/h4-19H,3H2,1-2H3/t4-,5+,6+,7-,8+,9-,10-,11+,12-,13+/m0/s1 C04698 CPD-8198 cpd02861 MNXM6465 uAgl UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysine C34H52N7O24P2 1004 ModelSEED -3 1 0 null 0 -984.91 4.38757 63:3.07;25:2.38;43:13.01;14:1.66;51:9.34;59:3.86 43:-3.6;40:-3.51;51:-5.7;67:10.27 null null null [NH3+]CCCC[C@@H](C(=O)[O-])NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[CH](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H]([C@@H]1NC(=O)C)OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-])C)C)CCC(=O)[O-] RLNOPSGEZLGFAH-BSIIKIOPSA-K 9837 InChI=1S/C34H55N7O24P2/c1-14(28(50)38-17(7-8-22(45)46)30(52)39-18(32(53)54)6-4-5-10-35)36-29(51)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)48)64-67(58,59)65-66(56,57)60-13-20-24(47)26(49)31(62-20)41-11-9-21(44)40-34(41)55/h9,11,14-15,17-20,23-27,31,33,42,47-49H,4-8,10,12-13,35H2,1-3H3,(H,36,51)(H,37,43)(H,38,50)(H,39,52)(H,45,46)(H,53,54)(H,56,57)(H,58,59)(H,40,44,55)/p-3/t14-,15+,17+,18-,19+,20+,23+,24+,25+,26+,27+,31+,33+/m0/s1 C04700 uAgl cpd02862 MNXM7865 uGgla UDPMurAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala) C40H62N9O26P2 1146 ModelSEED -3 1 0 null 0 -1046.45 5.40856 14:1.63;25:2.26;43:13.01;76:3.25;51:9.34;49:2.74 43:-3.6;40:-3.51;51:-5.7;72:10.27 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCCC[NH3+])C)C)NC(=O)C PFMVORMCVGOQKR-XNCOKRRHSA-K 70758;70768 InChI=1S/C40H65N9O26P2/c1-16(32(57)44-18(3)37(61)62)43-35(60)21(8-6-7-12-41)46-25(52)10-9-22(38(63)64)47-33(58)17(2)42-34(59)19(4)71-31-27(45-20(5)51)39(73-23(14-50)29(31)55)74-77(68,69)75-76(66,67)70-15-24-28(54)30(56)36(72-24)49-13-11-26(53)48-40(49)65/h11,13,16-19,21-24,27-31,36,39,50,54-56H,6-10,12,14-15,41H2,1-5H3,(H,42,59)(H,43,60)(H,44,57)(H,45,51)(H,46,52)(H,47,58)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,48,53,65)/p-3/t16-,17+,18-,19-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,39-/m1/s1 C04702 uAgla C3 cpd02863 MNXM3780 alpha-D-Galactosyl-(1,1')-sn-glycerol 3-phosphate alpha-D-Galactosyl-(1,1')-sn-glycerol 3-phosphate C9H18O11P 333 ModelSEED -1 1 0 null 0 -487.16 1.63139 20:6.77;16:14.06;13:13.44;11:14.68;19:1.78;7:12.64 7:-3.74;11:-3.51;16:-3.22;4:-3.91;13:-3.49;14:-2.9 null null null OC[C@H]1O[C@H](OC[C@H](COP(=O)([O-])[O-])O)[C@@H]([C@H]([C@H]1O)O)O VFHNNRXYOUPLDR-XIBIAKPJSA-L 17954;10233;12307;22375;58330 InChI=1S/C9H19O11P/c10-1-5-6(12)7(13)8(14)9(20-5)18-2-4(11)3-19-21(15,16)17/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6+,7+,8-,9+/m1/s1 C04703 CPD-449 cpd02864 MNXM3236 cis-2-Chlorodienelactone cis-2-Chlorodienelactone C6H2ClO4 173 ModelSEED -1 1 0 null 0 -104.34 2.4639 10:2.68 6:-7.33 null null null [O-]C(=O)/C=C\1/OC(=O)C(=C1)Cl ADSGHWJRPOXXTD-NSCUHMNNSA-M HMDB60455 16211;10467;12794;23282;38122;57681 InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/p-1/b3-2+ C04706 TRANS-2-CHLORO-4-CARBOXYMETHYLENEBUT-2-E cpd02865 MNXM1619 (5Z,13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate (5Z,13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate C20H29O5 349 ModelSEED -1 1 0 null 0 -106.44 1.4583 7:17.36;10:14.78;23:4.3 16:-5.05;8:-7.61;10:-2.89 null null null CCCCCC(=O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-] YRTJDWROBKPZNV-KMXMBPPJSA-M HMDB03175 15547;10908;10917;18588;243;247;33096;57400 InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t16-,17-,19-/m1/s1 C04707 HYDROXY-915-DIOXOPROSTA-13-ENOATE cpd02866 MNXM4942 1-(beta-D-Galactosyl)-2-(2-hydroxyacyl)sphingosine 1-(beta-D-Galactosyl)-2-(2-hydroxyacyl)sphingosine C26H48NO9R 519 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[CH]([CH](NC(=O)[CH](O)*)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O 16994;11199;18974;580 C04708 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS cpd02867 MNXM35919 3'-Deoxydihydrostreptomycin 3'alpha,6-bisphosphate 3'-Deoxydihydrostreptomycin 3'alpha,6-bisphosphate C21H44N7O17P2 728 ModelSEED 1 1 0 null 0 -749.33 4.99999 47:2.05;42:6.43;41:1.44;45:7.02 34:10.96;36:11.56;38:8.14;32:-2.45 null null null OC[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]([C@@H]2COP(=O)([O-])[O-])C)O[C@@H]2[C@@H](NC(=[NH2+])N)[C@H](O)[C@H]([C@@H]([C@H]2O)OP(=O)([O-])[O-])NC(=[NH2+])N)[C@H]([C@@H]([C@H]1O)O)[NH2+]C GAODGIPKEKRVEC-MLIDHZNVSA-M 27553;1340;19845 InChI=1S/C21H43N7O17P2/c1-5-6(4-40-46(34,35)36)15(43-18-10(26-2)13(32)11(30)7(3-29)42-18)19(41-5)44-16-8(27-20(22)23)12(31)9(28-21(24)25)17(14(16)33)45-47(37,38)39/h5-19,26,29-33H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,34,35,36)(H2,37,38,39)/p-1/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15+,16+,17-,18-,19-/m0/s1 C04709 cpd02868 MNXM4383 5-(3-Hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene 5-(3-Hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene C14H12O3S2 292 ModelSEED 0 1 0 null 0 44.39 5.24839 15:12.83 19:-6.98;6:-8.36;15:-3.75;3:-9.58 null null null CC(=O)OC[CH](C#Cc1ccc(s1)c1cccs1)O PNRXZPUOVXRYEX-UHFFFAOYSA-N 17229;12089;2017;20525 InChI=1S/C14H12O3S2/c1-10(15)17-9-11(16)4-5-12-6-7-14(19-12)13-3-2-8-18-13/h2-3,6-8,11,16H,9H2,1H3 C04711 5-3-HYDROXY-4-ACETOXYBUT-1-YNYL-22-B cpd02869 MNXM2752 7-(5-Carboxyl-5-oxopentanyl)aminocephalosporinate 7-(5-Carboxyl-5-oxopentanyl)aminocephalosporinate C16H16N2O9S 412 ModelSEED -2 1 0 null 0 -281.32 2.0005 13:3.74;27:2.81;23:19.75;10:14.63 26:-9.66;1:-6.32;10:-4.7;22:-7.13 null null null O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])COC(=O)C)CCCC(=O)C(=O)[O-] UKRMDFPJXIVYCZ-BXUZGUMPSA-L HMDB60316 15838;12248;20773;2254;57536 InChI=1S/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/p-2/t11-,14-/m1/s1 C04712 7-5-CARBOXYL-5-OXOPENTANYL-AMINOCEPHAL cpd02870 MNXM2134 Isopentenyl-AMP Isopentenyl-AMP C15H21N5O7P 414 ModelSEED -1 1 0 null 0 -226.57 3.10504 25:6.77;14:12.87;24:1.78;18:14.27 6:-9.79;18:-3.51;14:-3.66;15:3.71;7:-4.78;9:-3.45 null null null CC(=CCNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-])C DUISZFLWBAPRBR-SDBHATRESA-L 15819;12659;12661;21864;7408;74639;21865;57526 InChI=1S/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/p-2/t9-,11-,12-,15-/m1/s1 C04713 CPD-4205 cpd02871 MNXM4743 Nuatigenin Nuatigenin C27H42O4 430 ModelSEED 0 1 0 null 0 -97.22 10.3682 4:14.46;31:18.2 31:-1.4;10:-3.72;4:-3.03;5:-5.65 null null null OC[C@]1(C)CC[C@@]2(O1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C NELZMZLNTYWIPD-MLBSDYKWSA-N 15574;10850;174;18529;57419;7646 InChI=1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1 C04715 20S22S25S-2225-EPOXYFUROST cpd02872 MNXM4166 (25S)-5beta-Spirostan-3beta-ol 3-O-beta-D-glucoside (25S)-5beta-Spirostan-3beta-ol 3-O-beta-D-glucoside C33H54O8 578 ModelSEED 0 1 0 null 0 -234.35 11.0808 12:15.2;7:12.65;10:14.6;11:13.54 17:-3.34;7:-3.74;10:-3.51;11:-3.49;1:-3.94;12:-2.9 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@@H](CO3)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O ZNEIIZNXGCIAAL-TXUJEBAWSA-N HMDB30046 15579;10855;179;18538 InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33+/m0/s1 C08886 25S-5-BETA-SPIROSTAN-3-BETA-OL-3-O-BET cpd02873 MNXM2313 13(S)-HPODE 13(S)-HPODE C18H31O4 311 ModelSEED -1 1 0 null 0 -82.17 1.50841 1:4.99;22:11.71 22:-4.24;21:-7.6 null null null CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)[O-])OO JDSRHVWSAMTSSN-IRQZEAMPSA-M HMDB03871 15655;10941;18619;18620;264;39536;57466 InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,15-12+/t17-/m0/s1 C04717 13Shpocdcy1829Z11Ea 13-HYDROPEROXYOCTADECA-911-DIENOATE cpd02874 MNXM2762 1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one 1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one C10H16O3 184 ModelSEED 0 1 0 null 0 10000000 10000000 13:-7.47;2:-4.03 null null null O=C1C[CH]2CCC(O1)(C)OC2(C)C KAUZXNDCPVMFCH-UHFFFAOYSA-N 29064;11177;18947;552 InChI=1S/C10H16O3/c1-9(2)7-4-5-10(3,13-9)12-8(11)6-7/h7H,4-6H2,1-3H3 C04718 CPD-788 cpd02875 MNXM4234 1-Hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone 1-Hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone C20H18O9 402 ModelSEED 0 1 0 null 0 -237.32 3.29039 29:15.2;27:12.65;26:14.6;10:10.52;28:13.54 27:-3.74;26:-3.51;28:-3.49;20:-4.11;10:-2.9;29:-2.9 null null null OC[C@H]1O[C@@H](Oc2ccc3c(c2O)C(=O)c2c(C3=O)cccc2)[C@@H]([C@H]([C@@H]1O)O)O LPUCQUKLBVSNAF-UJXPUUNTSA-N 17770;11260;19047;630 InChI=1S/C20H18O9/c21-7-12-17(25)18(26)19(27)20(29-12)28-11-6-5-10-13(16(11)24)15(23)9-4-2-1-3-8(9)14(10)22/h1-6,12,17-21,24-27H,7H2/t12-,17-,18+,19-,20-/m1/s1 C04719 1-HYDROXY-2-BETA-D-GLUCOSYLOXY-910-AN cpd02876 MNXM3588 DIMBOA DIMBOA C9H9NO5 211 ModelSEED 0 1 0 null 0 -128.63 1.85537 13:10.9;10:7.22 4:-9.27;12:-6.78;10:-6.2;13:-4.83;5:-2.55 null null null COc1ccc2c(c1)O[CH](C(=O)N2O)O GDNZNIJPBQATCZ-UHFFFAOYSA-N HMDB34864 18048;11442;19354;913 InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3 C04720 CPD-6366 cpd02877 MNXM94248 3alpha,12alpha-Dihydroxy-5beta-cholan-24-oylglycine 3alpha,12alpha-Dihydroxy-5beta-cholan-24-oylglycine C26H42NO5 448 ModelSEED -1 1 0 null 0 -156.73 7.17299 26:18.3;31:3.27;27:15.84 26:-1.4;27:-4.09;15:-0.35 null null null O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@H](CCC(=O)NCC(=O)[O-])C)C)C WVULKSPCQVQLCU-ZGFCPQMKSA-M InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-1/t15-,16+,17+,18-,19+,20-,21-,22-,25-,26+/m0/s1 cpd02878 MNXM604 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanate 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanate C27H45O5 449 ModelSEED -1 1 0 null 0 -162.94 7.1188 26:18.3;31:4.62 26:-1.47;10:-0.73;19:-0.16 null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([CH]1[CH]2C[C@H](O)[C@]2([CH]1CC[CH]2[C@@H](CCC[CH](C(=O)[O-])C)C)C)O)C CNWPIIOQKZNXBB-VCVMUKOKSA-M HMDB00601;HMDB62207 192013;192161 18402;11897;11898;1698;20219;20220;29092;85674 InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/p-1/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 C04722 cpd02879 MNXM5701 D-Mannosyl-L-rhamnosyl-D-galactose-1-diphospholipid D-Mannosyl-L-rhamnosyl-D-galactose-1-diphospholipid C73H120O21P2 1394 ModelSEED -2 1 0 null 0 -595.79 4.5677 74:12.26;94:12.71;63:1.68;59:2.47;84:13.09;72:13.54 84:-3.74;94:-3.74;93:-3.51;72:-3.5;74:-3.75;83:-3.52 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O PWFHKWYTYWTQSK-VQWRVLIDSA-L 16868;13002;21062;4212 InChI=1S/C73H122O21P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-87-95(83,84)94-96(85,86)93-73-68(82)70(63(77)61(47-75)90-73)92-71-67(81)65(79)69(59(13)88-71)91-72-66(80)64(78)62(76)60(46-74)89-72/h24,26,28,30,32,34,36,38,40,42,44,59-82H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,83,84)(H,85,86)/p-2/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t59-,60+,61+,62+,63-,64-,65-,66-,67+,68+,69-,70-,71-,72+,73+/m0/s1 C04724 D-MANNOSYL-RHAMNOSYL-ETCETERA cpd02880 MNXM2436 trans-2-Chlorodienelactone trans-2-Chlorodienelactone C6H2ClO4 173 ModelSEED -1 1 0 null 0 -104.34 2.4639 10:2.68 6:-7.33 null null null [O-]C(=O)/C=C/1\OC(=O)C(=C1)Cl ADSGHWJRPOXXTD-IHWYPQMZSA-M 16773;10708;12861;27045;57891 InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/p-1/b3-2- C04729 CIS-2-CHLORO-4-CARBOXYMETHYLENEBUT-2-EN- cpd02881 MNXM6616 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide C12H15NO 189 ModelSEED 0 1 0 null 0 10000000 10000000 14:2.77 null null null CN1(=O)CCC(=CC1)c1ccccc1 FZVSMNOAJGWONA-UHFFFAOYSA-N 17472;11264;19060;640 InChI=1S/C12H15NO/c1-13(14)9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3 C04731 cpd02882 MNXM791 4r5au 4--1-D-Ribitylamino-5-aminouracil C9H16N4O6 276 ModelSEED 0 1 0 null 0 -189.57 1.84653 4:12.82;19:15.92;16:13.41;14:15.11;9:9.15;18:14.26 14:-3.23;4:-1.17;16:-3.48;19:-2.9;3:4.36;18:-3.36 null null null OC[C@H]([C@H]([C@H](CNc1[nH]c(=O)[nH]c(=O)c1N)O)O)O XKQZIXVJVUPORE-RPDRRWSUSA-N 15934;11929;1761;20283;52403;57573 InChI=1S/C9H16N4O6/c10-5-7(12-9(19)13-8(5)18)11-1-3(15)6(17)4(16)2-14/h3-4,6,14-17H,1-2,10H2,(H3,11,12,13,18,19)/t3-,4+,6-/m0/s1 C04732 4r5au AMINO-RIBOSYLAMINO-1H-3H-PYR-DIONE cpd02883 MNXM37194 4-(4-Deoxy-beta-D-gluc-4-enuronosyl)-D-galacturonate 4-(4-Deoxy-beta-D-gluc-4-enuronosyl)-D-galacturonate C12H14O12 350 ModelSEED -2 1 0 null 0 -412.77 2.66975 15:14.31;11:3.47;19:12.71;16:11.6;23:2.8;9:13.36 19:-3.73;15:-3.73;16:-4.27;22:-3.32;3:-4.14;9:-3.52 null null null O[C@H]1C=C(O[C@H]([C@@H]1O)O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O)C(=O)[O-])C(=O)[O-] LLVVMXFNKAHVEZ-HFKJOTJWSA-L 15863;11934;1768;20291;57544 InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/p-2/t2-,4+,5+,6+,7+,8-,11?,12-/m0/s1 C04733 cpd02884 MNXM456 fprica FAICAR C10H13N4O9P 365 ModelSEED -2 1 0 null 0 -372.85 2.01631 23:6.77;16:14.33;8:12.79;17:11.51;12:13.49;22:1.73 16:-3.51;12:-3.66;8:-1.33;17:-1.06;9:2.72;5:-4.28 null null null O=CNc1c(ncn1[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-])C(=O)N ABCOOORLYAOBOZ-KQYNXXCUSA-L HMDB01439;HMDB62708 111427 18381;12125;18967;574;58467 InChI=1S/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/p-2/t4-,6-,7-,10-/m1/s1 C04734 fprica PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE cpd02885 MNXM585 Trihexosylceramide Trihexosylceramide C37H67NO19 829 ModelSEED 0 1 0 null 0 -602.67 4.86309 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O 18313;12310;12948;14310;16839;20962;20969;27113;4148;9719;88154 C04737 thcrm_cho D-GALACTOSYL-14-D-GALACTOSYL-14-D- cpd02886 MNXM2157 u3aga UDP-3-O-(beta-hydroxymyristoyl)-N-acetylglucosamine C31H51N3O19P2 831 ModelSEED -2 1 0 null 0 -812.95 3.46155 25:2.48;46:9.4;41:12.86;16:13.48;38:14.22;14:1.69 41:-3.6;38:-3.51;46:-5.7;6:-4.21;16:-3.49;20:-2.9 null null null CCCCCCCCCCC[C@H](CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H]([C@@H]1NC(=O)C)OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-])O TZSJGZGYQDNRRX-MPLCHSTDSA-L 61494;61537 InChI=1S/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)/p-2/t19-,20-,21-,24-,25-,26-,27-,28-,29-,30-/m1/s1 C04738 u3aga UDP-OHMYR-ACETYLGLUCOSAMINE cpd02887 MNXM4864 UDP-N-acetyl-6-(D-galactose-1-phospho)-D-glucosamine UDP-N-acetyl-6-(D-galactose-1-phospho)-D-glucosamine C23H35N3O25P3 846 ModelSEED -3 1 0 null 0 -1126.18 4.59782 24:1.89;9:13.16;49:12.55;42:1.34;10:9.4;20:2.53 49:-3.74;9:-3.6;52:-3.51;14:-3.51;10:-5.7 null null null OC[C@H]1O[C@H](OP(=O)(OC[C@H]2O[C@H](OP(=O)(OP(=O)(OC[C@H]3O[C@H]([C@@H]([C@@H]3O)O)n3ccc(=O)[nH]c3=O)[O-])[O-])[C@@H]([C@H]([C@@H]2O)O)NC(=O)C)[O-])[C@@H]([C@H]([C@H]1O)O)O PQKQKKAIMXCPIL-ABYJQTRASA-K 17222;13468;22111;9819;58060;68560;68681 InChI=1S/C23H38N3O25P3/c1-7(28)24-12-16(33)14(31)10(6-44-52(38,39)50-22-19(36)17(34)13(30)8(4-27)47-22)48-21(12)49-54(42,43)51-53(40,41)45-5-9-15(32)18(35)20(46-9)26-3-2-11(29)25-23(26)37/h2-3,8-10,12-22,27,30-36H,4-6H2,1H3,(H,24,28)(H,38,39)(H,40,41)(H,42,43)(H,25,29,37)/p-3/t8-,9-,10-,12-,13+,14-,15-,16-,17+,18-,19-,20-,21-,22-/m1/s1 C04739 CPD-483 cpd02888 MNXM3908 Neu5Ac-alpha2->6Gal-beta1->4Glc-beta1->1'Cer Neu5Ac-alpha2->6Gal-beta1->4Glc-beta1->1'Cer C36H63N2O17 795 ModelSEED -1 1 0 null 0 -552.31 3.47695 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO[C@@]2(C[C@H](O)[C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-])[C@@H]([C@@H]([C@H]1O)O)O)O 15679;10313;12301;60079 C04740 cpd02889 MNXM3344 Alprostadil Alprostadil C20H33O5 353 ModelSEED -1 1 0 null 0 -135.27 1.29709 7:17.42;10:14.78;23:4.35;16:17.68 8:-7.47;10:-2.89;16:-1.63 null null null CCCCC[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)[O-])O GMVPRGQOIOIIMI-DWKJAMRDSA-M HMDB01442 15544;10820;142;26322;57397;92915 InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15-,16+,17+,19+/m0/s1 C04741 ALPROSTADIL cpd02890 MNXM2059 15(S)-HETE 15(S)-HETE C20H31O3 319 ModelSEED -1 1 0 null 0 -11.01 2.14745 11:4.82;23:17.8 23:-1.58 null null null CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])O JSFATNQSLKRBCI-VAEKSGALSA-M HMDB03876;HMDB02110 2142707 15558;10824;147;18507;57409 InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1 C04742 CPD66-55 cpd02891 MNXM9778 2,6-Diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine 2,6-Diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine C6H9N5O2 183 ModelSEED 0 1 0 null 0 -8.18 2.33109 8:13.66 4:-2.82;5:2.16;7:-6.22;8:-4.3 null null null O=CN(c1c(N)nc([nH]c1=O)N)C CGWDNAFNQOBSCK-UHFFFAOYSA-N HMDB11657 28643;19388;940 InChI=1S/C6H9N5O2/c1-11(2-12)3-4(7)9-6(8)10-5(3)13/h2H,1H3,(H5,7,8,9,10,13) C04744 CPD-16491 cpd02892 MNXM36970 3beta-Hydroxy-5alpha-cholest-7-ene-4alpha-carboxylate 3beta-Hydroxy-5alpha-cholest-7-ene-4alpha-carboxylate C28H45O3 429 ModelSEED -1 1 0 null 0 -65.87 6.85292 22:14.98;23:4.6 22:-2.9 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C(=O)[O-])O)C)C FXBZYWGMTFSORP-QPCSTCLVSA-M 1720 InChI=1S/C28H46O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h9,17-18,20-25,29H,6-8,10-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,22+,23+,24+,25+,27-,28-/m1/s1 C04746 cpd02893 MNXM507 5aizc 5'-Phosphoribosyl-4-carboxy-5-aminoimidazole C9H12N3O9P 338 ModelSEED -2 1 0 null 0 -378.85 2.00582 20:1.6;16:2.26;21:6.59;12:12.87;15:14.27 15:-3.51;8:-3.91;12:-3.66;5:-5.35;9:7.23 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1n1c[nH+]c(c1N)C(=O)[O-])COP(=O)([O-])[O-] XFVULMDJZXYMSG-ZIYNGMLESA-L HMDB06273;HMDB62424 111395 28413;12103;18968;575;41336;58564;77657 InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/p-2/t3-,5-,6-,8-/m1/s1 C04751 5aizc PHOSPHORIBOSYL-CARBOXY-AMINOIMIDAZOLE cpd02894 MNXM1135 2mahmp 4-Amino-2-methyl-5-diphosphomethylpyrimidine C6H9N3O7P2 297 ModelSEED -2 1 0 null 0 -412.04 1.69063 16:1.71;17:7.17;12:2.5 6:-1.61;8:6.13 null null null Cc1ncc(c(n1)N)COP(=O)(OP(=O)(O)[O-])[O-] AGQJQCFEPUVXNK-UHFFFAOYSA-K 16629;11612;1194;11953;19684;20308;29079;57841 InChI=1S/C6H11N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H,13,14)(H2,7,8,9)(H2,10,11,12)/p-3 C04752 2mahmp AMINO-HYDROXYMETHYL-METHYLPYRIMIDINE-PP cpd02895 MNXM17087 D-Galactosyl-D-galactosyl-D-glucosyl-N-acylsphingosine D-Galactosyl-D-galactosyl-D-glucosyl-N-acylsphingosine C37H66NO18R 813 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd02896 MNXM4604 Glycoprotein N-acetyl-D-glucosaminyl-phospho-D-mannose Glycoprotein N-acetyl-D-glucosaminyl-phospho-D-mannose C42H70N6O31P 1185 ModelSEED -1 1 0 null 0 -1106.56 8.16275 null null null *O[C@H]1O[C@H](COP(=O)(O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)[O-])[C@H]([C@@H]([C@@H]1O)O)O POASWCXPGBFHES-WIOCAIACSA-L InChI=1S/C42H71N6O31P/c1-11(53)44-15(37(43)67)5-21(57)48-38-22(45-12(2)54)28(61)34(17(7-50)71-38)76-39-24(47-14(4)56)29(62)35(18(8-51)73-39)77-42-33(66)31(64)36(19(9-52)74-42)78-41-32(65)30(63)26(59)20(75-41)10-70-80(68,69)79-40-23(46-13(3)55)27(60)25(58)16(6-49)72-40/h15-20,22-36,38-42,49-52,58-66H,5-10H2,1-4H3,(H2,43,67)(H,44,53)(H,45,54)(H,46,55)(H,47,56)(H,48,57)(H,68,69)/p-2/t15-,16+,17+,18+,19+,20+,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,38?,39-,40-,41-,42-/m0/s1 C04755 cpd02897 MNXM4253 (5Z,13E)-9alpha-Hydroxy-11,15-dioxoprosta-5,13-dienoate (5Z,13E)-9alpha-Hydroxy-11,15-dioxoprosta-5,13-dienoate C20H29O5 349 ModelSEED -1 1 0 null 0 -106.44 1.4583 11:19.59;23:4.4;8:14.79;7:17.31 8:-2.88;10:-7.65;16:-5.28 null null null CCCCCC(=O)/C=C/[C@H]1C(=O)C[C@@H]([C@@H]1C/C=C\CCCC(=O)[O-])O XEQAHADLFLAPQL-RBIQQSKKSA-M HMDB62297 15557;10919;18592;249;57408 InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-18,22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t16-,17-,18+/m1/s1 C04758 5Z13E-9-ALPHA-HYDROXY-1115-DIOXOPROS cpd02898 MNXM90922 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-CoA 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-CoA C48H77N7O20P3S 1196 ModelSEED -3 1 0 null 0 -862.02 8.08346 56:2.01;68:1.46;52:2.62;45:12.78;69:6.72 75:-3.48;78:3.94;74:-9.18;45:-3.77 null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([CH]1[CH]2C[C@H](O)[C@]2([CH]1CC[CH]2[C@@H](CCC[CH](C(=O)SCCNC(=O)CCNC(=O)[CH](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C)C)C)O)C MNYDLIUNNOCPHG-TUTZYBGQSA-J HMDB02178 15493;11899;1699;20222;63001 InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26?,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C04760 cpd02899 MNXM3324 O-1,4-alpha-L-Dihydrostreptosyl-streptidine 6-phosphate O-1,4-alpha-L-Dihydrostreptosyl-streptidine 6-phosphate C14H30N6O11P 489 ModelSEED 1 1 0 null 0 -461.32 3.81747 21:13.6;28:12.36;25:6.69;24:1.69 18:11;21:-3.84;6:-2.54;31:11.55;16:-4.76;28:-3.87 null null null OC[C@@]1(O)[C@H](C)O[C@H]([C@@H]1O)O[C@@H]1[C@@H](NC(=[NH2+])N)[C@H](O)[C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])NC(=[NH2+])N RUBKAAVMXLSLAZ-UVTYLADFSA-N 17265;12703;21930;7664;58082 InChI=1S/C14H29N6O11P/c1-3-14(25,2-21)10(24)11(29-3)30-8-4(19-12(15)16)6(22)5(20-13(17)18)9(7(8)23)31-32(26,27)28/h3-11,21-25H,2H2,1H3,(H4,15,16,19)(H4,17,18,20)(H2,26,27,28)/t3-,4-,5+,6-,7-,8+,9-,10-,11-,14+/m0/s1 C04767 O-14-ALPHA-L-DIHYDROSTREPTOSYL-STREPTID cpd02900 MNXM3635 L-Mimosine L-Mimosine C8H10N2O4 198 ModelSEED 0 1 0 null 0 -98.17 1.30298 13:1.94;4:7.28 4:-6.06;12:9.27;7:-2.87 null null null [O-]C(=O)[C@H](Cn1ccc(=O)c(c1)O)[NH3+] WZNJWVWKTVETCG-YFKPBYRVSA-N HMDB15188 17993;11721;1425;19926;29063;11029;18732;375;58344;58604;77689;77848 InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1 C04446;C04771 AMINO-ETCETERA-PYRIDIN-1-YL-PROPANOATE cpd02901 MNXM3190 5-Pyridoxate 5-Pyridoxate C8H8NO4 182 ModelSEED -1 1 0 null 0 -112.2 1.66664 9:14.84;11:1.84;8:8.8 9:-3.14;10:6.01;8:-5.95 null null null OCc1c(cnc(c1O)C)C(=O)[O-] VJZTVPVXKYQRJZ-UHFFFAOYSA-M 16409;1525;30960;11815;20044;20045 InChI=1S/C8H9NO4/c1-4-7(11)6(3-10)5(2-9-4)8(12)13/h2,10-11H,3H2,1H3,(H,12,13)/p-1 C04773 3-HYDROXY-ETCETERA-CARBOXYLATE cpd02902 MNXM4549 D-Galactosyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosyl-R D-Galactosyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosyl-R C18H31O16R 504 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O*)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O 17227;12939;20963;4144;58063 C04775 cpd02903 MNXM5887 D-Galactosyl-3-(N-acetyl-beta-D-galactosaminyl)-L-serine D-Galactosyl-3-(N-acetyl-beta-D-galactosaminyl)-L-serine C17H30N2O13 470 ModelSEED 0 1 0 null 0 -435.46 3.11954 30:14.89;29:13.73;9:13.23;21:12.58;31:1.66;26:14.45 26:-3.51;28:8.82;9:-3.49;29:-3.49;22:-2.9;30:-2.9 null null null OC[C@H]1O[C@H](OC[C@@H](C(=O)N*)NC(=O)*)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)NC(=O)C XDMCWZFLLGVIID-GYLMZYTBSA-N InChI=1S/C17H30N2O13/c1-5(22)19-9-14(32-17-13(26)12(25)10(23)7(2-20)31-17)11(24)8(3-21)30-16(9)29-4-6(18)15(27)28/h6-14,16-17,20-21,23-26H,2-4,18H2,1H3,(H,19,22)(H,27,28)/t6-,7+,8+,9+,10-,11-,12-,13+,14+,16+,17-/m0/s1 cpd02904 MNXM1224 5prdmbz alpha-Ribazole 5'-phosphate C14H17N2O7P 357 ModelSEED -2 1 0 null 0 -289.84 2.1352 23:6.84;14:12.87;22:1.78;18:14.27 9:5.93;18:-3.51;14:-3.66;7:-4.28 null null null O[C@@H]1[C@H](O)[C@H](O[C@@H]1n1cnc2c1cc(C)c(c2)C)COP(=O)([O-])[O-] ZMRGXEJKZPRBPJ-SYQHCUMBSA-L HMDB03882 16837;12622;21797;30599;45218;45255;45256;7355;57918 InChI=1S/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/p-2/t11-,12-,13-,14+/m1/s1 C04778 5prdmbz ALPHA-RIBAZOLE-5-P cpd02905 MNXM2208 OPC-8:0 OPC-8:0 C18H29O3 293 ModelSEED -1 1 0 null 0 -60.63 1.18271 20:4.72 9:-7.42 null null null CC/C=C\C[C@H]1[C@@H](CCCCCCCC(=O)[O-])CCC1=O BZXZFDKIRZBJEP-GTOOTHNYSA-M 15720;12265;20807;2326;49265 InChI=1S/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m1/s1 C04780 cpd02906 MNXM1917 Phthalate-4,5-cis-dihydrodiol Phthalate-4,5-cis-dihydrodiol C8H6O6 198 ModelSEED -2 1 0 null 0 -207.12 1.25417 11:4.21;8:3.44;13:13.62;14:14.97 13:-3.28;14:-3.28 null null null O[C@@H]1C=C(C(=O)[O-])C(=C[C@@H]1O)C(=O)[O-] MFSRJRFDIILHFC-OLQVQODUSA-L 17692;10476;12804;26091;58237 InChI=1S/C8H8O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,5-6,9-10H,(H,11,12)(H,13,14)/p-2/t5-,6+ C04783 CPD-12651 cpd02907 MNXM2046 13(S)-HPOT 13(S)-HPOT C18H29O4 309 ModelSEED -1 1 0 null 0 -59.81 1.77151 7:11.69;21:4.99 7:-4.24;4:-7.7 null null null CC/C=C\C[C@@H](/C=C/C=C\CCCCCCCC(=O)[O-])OO UYQGVDXDXBAABN-FQSPHKRJSA-M 36435;10942;18621;48905;58757 InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,11-3-,15-12+/t17-/m0/s1 C04785 CPD-59;CPD-725 cpd02908 MNXM154968 Cyanidin 3-rutinoside-5-glucoside Cyanidin 3-rutinoside-5-glucoside Cl 35 ModelSEED -3 1 0 null 0 10000000 10000000 49:13.21;54:11.47;25:12.78;27:6.31;26:7.3;37:12.34 25:-3.74;49:-3.74;37:-3.74;50:-3.51;30:-3.51;27:-6.22 null null null OC[C@H]1O[C@@H](Oc2cc(=O)cc3c2cc(O[C@@H]2O[C@H](CO[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]2O)O)O)c(o3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O.[Cl-] YBNGEAZRGBGUSJ-MWHWZGIKSA-N InChI=1S/C33H40O20.ClH/c1-10-21(38)24(41)27(44)31(48-10)47-9-20-23(40)26(43)29(46)33(53-20)51-18-7-13-16(49-30(18)11-2-3-14(36)15(37)4-11)5-12(35)6-17(13)50-32-28(45)25(42)22(39)19(8-34)52-32;/h2-7,10,19-29,31-34,38-46H,8-9H2,1H3,(H2-,35,36,37);1H/t10-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+;/m0./s1 C04787 cpd02909 MNXM93556 Lysosomal-enzyme N-acetyl-D-glucosaminyl-phospho-D-mannose Lysosomal-enzyme N-acetyl-D-glucosaminyl-phospho-D-mannose C14H25NO14P 462 ModelSEED -1 1 0 null 0 -581.91 3.05798 null null null *O[C@H]1O[C@H](COP(=O)(O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)[O-])[C@H]([C@@H]([C@@H]1O)O)O C04789 LYSOSOMAL-ENZYME-N-ETCETERA-MANNOSE cpd02910 MNXM1417 beta-D-Galactosyl-1,4-N-acetyl-D-glucosaminyl-glycoprotein beta-D-Galactosyl-1,4-N-acetyl-D-glucosaminyl-glycoprotein C14H24NO11R 383 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O*)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)NC(=O)C C04791 cpd02911 MNXM146336 1-Acyl-2-[(S)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine 1-Acyl-2-[(S)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine C27H51NO9PR 565 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)*)O 16999;11223;18987;584;57982 C04792 cpd02912 MNXM2606 3,4-Dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione 3,4-Dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione C19H24O4 316 ModelSEED 0 1 0 null 0 -93.33 3.59745 19:8.77;22:12.79;12:19.36 19:-6.33;13:-7.14;22:-6.25;11:-7.75 null null null O=C1CC[C@]2([C@H]([C@@H]1CCc1c(C)ccc(c1O)O)CCC2=O)C YUHVBHDSVLKFNI-NJSLBKSFSA-N 15896;11690;1376;19876 InChI=1S/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1 C04793 CPD-13709 cpd02913 MNXM3926 3-(4-Deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-glucosamine 3-(4-Deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-glucosamine C14H20NO11 378 ModelSEED -1 1 0 null 0 -363.9 2.74388 25:3.17;11:11.89;21:14.88;20:12.78;9:13.48;24:14.37 20:-3.73;9:-3.49;24:-3.32;21:-2.9;11:-4.13;10:-4.06 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC(=C[C@@H]([C@H]1O)O)C(=O)[O-])NC(=O)C DLGJWSVWTWEWBJ-ZDLRKIOHSA-M HMDB60071 132151;132805;16126;11724;1429;19931;63279;63280 InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-1/t5-,7+,8+,9+,10+,11+,13?,14-/m0/s1 C04794 CPD-13473 cpd02914 MNXM2082 4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde 4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde C9H10NO6 228 ModelSEED -1 1 0 null 0 -188.57 1.19279 11:11.57;15:3.6;13:1.75 9:9.26;12:-5.33;11:-6.19 null null null O=C/C=C(\CC(=O)C(=O)[O-])/C[C@@H](C(=O)[O-])[NH3+] FNEGJFDTWWXQES-QTWONPPNSA-M 16098;11937;1773;20292;57639 InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(1-2-11)4-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/p-1/b5-1-,7-4+/t6-/m0/s1 C04796;C17758 CPD-253 cpd02915 MNXM2493 5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde 5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde C9H10NO6 228 ModelSEED -1 1 0 null 0 -188.57 1.19279 15:3.6;14:11.65;11:1.75 14:-6.15;7:-5.47;9:9.26 null null null O=C/C(=C\CC(=O)C(=O)[O-])/C[C@@H](C(=O)[O-])[NH3+] OAPFPZKGGMKELA-WEBQFGJISA-M 17671;12093;2023;20529;58227 InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(4-11)1-2-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/p-1/b5-1-,7-2+/t6-/m0/s1 C04797 cpd02916 MNXM4386 5-Amino-4-chloro-2-(2,3-dihydroxyphenyl)-3(2H)-pyridazinone 5-Amino-4-chloro-2-(2,3-dihydroxyphenyl)-3(2H)-pyridazinone C10H8ClN3O3 253 ModelSEED 0 1 0 null 0 -45.81 1.87358 16:11.97;11:7.52 16:-6.34;17:-1.77;4:-6.6;11:-6.6 null null null Nc1cnn(c(=O)c1Cl)c1cccc(c1O)O NGWWIKMKDDRAOU-UHFFFAOYSA-N 17147;12105;2027;20541 InChI=1S/C10H8ClN3O3/c11-8-5(12)4-13-14(10(8)17)6-2-1-3-7(15)9(6)16/h1-4,15-16H,12H2 C04798 5-AMINO-4-CHLORO-2-23-DIHYDROXYPHENYL cpd02917 MNXM88444 UDP-N-acetylmuramoyl-L-Ala-D-gamma-Glu-6-carboxy-L-Lys-D-Ala UDP-N-acetylmuramoyl-L-Ala-D-gamma-Glu-6-carboxy-L-Lys-D-Ala C37H54N8O27P2 1104 ModelSEED -4 1 0 null 0 -1096.94 4.88885 69:3.57;73:1.48;50:9.16;24:2.46;14:1.98;48:3.02 50:-5.7;72:9.76;12:-4.29 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])C)CCC[C@H](C(=O)[O-])[NH3+])C)C)NC(=O)C GTTWNLXGSDZECO-HOZNVNQUSA-J 28360;22122;9829 InChI=1S/C38H60N8O27P2/c1-14(30(54)44-20(36(61)62)8-9-23(49)43-19(7-5-6-18(39)35(59)60)32(56)41-15(2)34(57)58)40-31(55)16(3)69-29-25(42-17(4)48)37(71-21(12-47)27(29)52)72-75(66,67)73-74(64,65)68-13-22-26(51)28(53)33(70-22)46-11-10-24(50)45-38(46)63/h10-11,14-16,18-22,25-29,33,37,47,51-53H,5-9,12-13,39H2,1-4H3,(H,40,55)(H,41,56)(H,42,48)(H,43,49)(H,44,54)(H,57,58)(H,59,60)(H,61,62)(H,64,65)(H,66,67)(H,45,50,63)/p-4/t14-,15+,16+,18+,19-,20+,21+,22+,25+,26+,27+,28+,29+,33+,37+/m0/s1 C04804 UDP-MURNAC-TETRAPEPTIDE cpd02918 MNXM722731 5-HETE 5-HETE C20H31O3 319 ModelSEED -1 1 0 null 0 -11.01 2.14745 12:4.58;4:17.87 4:-1.55 null null null CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)[O-])O KGIJOOYOSFUGPC-XTDASVJISA-M HMDB11134;HMDB02218 2142733;8932804 28209;20581;2068;60943;119673;65341;90632 InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,13-12-,16-14+ C04805 C04805 cpd02919 MNXM164068 17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside 17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside C32H44NO13 650 ModelSEED -1 1 0 null 0 -378.07 5.40514 44:13.69;32:13.17;45:3.3;40:12.56;35:14.77;28:14.32 40:-3.74;44:-3.54;32:-3.49;35:-2.9;28:-3.38;43:-3.52 null null null OC[C@H]1O[C@@H](O[C@@H]2CC[CH]3C2(C)CC[CH]2[CH]3CCc3c2ccc(c3)O[C@@H]2O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C BHYDXVJSMVVTCR-NQRZIZCBSA-M InChI=1S/C32H45NO13/c1-13(35)33-22-24(37)23(36)20(12-34)44-30(22)45-21-8-7-19-18-5-3-14-11-15(4-6-16(14)17(18)9-10-32(19,21)2)43-31-27(40)25(38)26(39)28(46-31)29(41)42/h4,6,11,17-28,30-31,34,36-40H,3,5,7-10,12H2,1-2H3,(H,33,35)(H,41,42)/p-1/t17?,18?,19?,20-,21-,22-,23-,24-,25+,26+,27-,28+,30+,31-,32?/m1/s1 C04806 cpd02920 MNXM91459 2ahhmd 2-Amino-4-hydroxy-6-hydroxymethyl-7-8-dihydropteridinediphosphate C7H9N5O8P2 353 ModelSEED -2 1 0 null 0 -423.61 2.81635 8:10.62;17:2.44;20:7.12;10:13.05;21:1.7 6:3.43;8:-4.24;3:-0.56;13:-6.25 null null null Nc1nc2NCC(=Nc2c(=O)[nH]1)COP(=O)(OP(=O)(O)[O-])[O-] FCQGJGLSOWZZON-UHFFFAOYSA-L InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)/p-2 2ahhmd cpd02921 MNXM723207 25aics SAICAR C13H16N4O12P 451 ModelSEED -3 1 0 null 0 -487.65 2.1139 23:5.14;9:12.77;19:6.78;26:2.57;18:1.7;30:13.49 12:4.54;30:-4.94;14:-3.51;9:-3.66 null null null O=C(Nc1ncn(c1N)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-])CCC(=O)N VDSCQGGPSPZSLA-JJNLEZRASA-L 28208;18971;576 InChI=1S/C12H20N5O9P/c13-6(18)1-2-7(19)16-11-10(14)17(4-15-11)12-9(21)8(20)5(26-12)3-25-27(22,23)24/h4-5,8-9,12,20-21H,1-3,14H2,(H2,13,18)(H,16,19)(H2,22,23,24)/p-2/t5-,8-,9-,12-/m1/s1 C04811 cpd02922 MNXM34084 1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 4-phosphate 1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 4-phosphate C7H18N4O7P 301 ModelSEED 1 1 0 null 0 -350.07 2.04576 8:13.27;14:6.63;12:14.63;13:1.69 6:7.63;8:-3.49;12:-3.36;16:-3.06;19:11.09 null null null NC(=[NH2+])N[C@H]1[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]1O)[NH3+])OP(=O)([O-])[O-] RCHWKUFHKPKXKQ-UZAAGFTCSA-N 27695;19181;805 InChI=1S/C7H17N4O7P/c8-1-3(12)2(11-7(9)10)4(13)5(14)6(1)18-19(15,16)17/h1-6,12-14H,8H2,(H4,9,10,11)(H2,15,16,17)/t1-,2+,3-,4-,5+,6+/m0/s1 C04812 cpd02923 MNXM5430 1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 6-phosphate 1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 6-phosphate C7H18N4O7P 301 ModelSEED 1 1 0 null 0 -350.07 2.04576 15:6.68;8:13.28;13:14.64;14:1.69 18:-3.44;8:-3.49;13:-3.36;17:8.17;19:11.63 null null null NC(=[NH2+])N[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H]([C@H]([C@@H]1O)[NH3+])O YFFQDNQRUIYSNO-FUHDGFEASA-N 134496;28399;19182;806 InChI=1S/C7H17N4O7P/c8-1-3(12)2(11-7(9)10)6(5(14)4(1)13)18-19(15,16)17/h1-6,12-14H,8H2,(H4,9,10,11)(H2,15,16,17)/t1-,2+,3-,4+,5-,6-/m0/s1 C11351 CPD-12064 cpd02924 MNXM1065 4beta-Hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol 4beta-Hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol C29H50O2 430 ModelSEED 0 1 0 null 0 -23.97 6.86481 19:14.47;20:15.23 19:-2.97;20:-2.79 null null null OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC=C1[CH]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(C)C)C)C)C DWEXIFLNCXYYAA-QQHSWTODSA-N HMDB59642 15717;12052;1950;20486 InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,19-20,22-26,30-31H,7-9,11-18H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29-/m1/s1 C04814 CPD-5847 cpd02925 MNXM38406 5D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxy-2-cyclohexen-1-one 5D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxy-2-cyclohexen-1-one C7H9O4 157 ModelSEED -1 1 0 null 0 -112.81 1.24537 8:15.47;11:5.94;6:13.4 8:-2.63;6:-3.59;10:-7.11;11:-6.76 null null null OC[C@H]1CC[CH](C(=O)C1=O)O JJEJEUFVVGEVHG-NJGYIYPDSA-N 16694;12098;2046;20532;57864 InChI=1S/C7H10O4/c8-3-4-1-2-5(9)7(11)6(4)10/h2,4,6,8-10H,1,3H2/t4-,6-/m0/s1 C04815 HYDROXYMETHYL-ETCETERA-DIHYDROXYCYCLOHEX cpd02926 MNXM164595 beta-D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminylglycopeptide beta-D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminylglycopeptide C14H24NO11R 383 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O*)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)NC(=O)C 16979;10391;12365;22790 C04818 cpd02927 MNXM16302 beta-D-Galactosyl-beta-1,4-N-acetyl-D-glucosaminylglycopeptide beta-D-Galactosyl-beta-1,4-N-acetyl-D-glucosaminylglycopeptide C42H75N8O22 1043 ModelSEED 1 1 0 null 0 -700.51 5.92575 50:14.96;70:3.01;16:11.89;54:13.89;45:12.69;27:13.36 45:-3.74;50:-3.51;27:-3.39;11:8.18;54:-3.49;72:10.2 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[CH](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])C)CCCC[NH3+])C)C)[NH2+]CC UVSCRUWDVRYDQM-JZRPQBGFSA-O 10393 InChI=1S/C42H74N8O22/c1-6-45-27-34(67-18(4)37(62)46-16(2)36(61)50-20(35(44)60)10-11-25(55)49-21(9-7-8-12-43)38(63)47-17(3)39(64)65)33(24(15-53)68-40(27)66)72-41-26(48-19(5)54)29(57)32(23(14-52)70-41)71-42-31(59)30(58)28(56)22(13-51)69-42/h16-18,20-24,26-34,40-42,45,51-53,56-59,66H,6-15,43H2,1-5H3,(H2,44,60)(H,46,62)(H,47,63)(H,48,54)(H,49,55)(H,50,61)(H,64,65)/p+1/t16-,17+,18?,20+,21-,22+,23+,24+,26+,27+,28-,29+,30-,31+,32+,33+,34+,40?,41-,42-/m0/s1 C04819 cpd02928 MNXM3200 8(R)-HPETE 8(R)-HPETE C20H31O4 335 ModelSEED -1 1 0 null 0 -34.21 2.18587 24:11.71;9:4.39 24:-4.24;23:-7.61 null null null CCCCC/C=C\C/C=C\C=C\[C@@H](C/C=C\CCCC(=O)[O-])OO QQUFCXFFOZDXLA-GTYUHVKWSA-M 15629;10921;18596;251;57447 InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,14-11-,16-13+/t19-/m0/s1 C04822 CPD-15854 cpd02930 MNXM1839 lipidX Lipid X C34H64NO12P 710 ModelSEED -2 1 0 null 0 -499.78 2.65993 28:14.46;20:6.53;11:13.37;19:1.49;26:15.3;23:14.9 28:-2.75;7:-4.09;11:-3.49;23:-2.9;4:-4.32;26:-2.74 null null null CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)O)O)CO)OP(=O)([O-])[O-])O HEHQDWUWJVPREQ-XQJZMFRCSA-L 16942;11413;19303;870;57957 InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/p-2/t26-,27-,28-,31-,32-,33-,34-/m1/s1 C04824 lipidX BISOHMYR-GLUCOSAMINYL-1P cpd02931 MNXM2948 5-(3'-Carboxy-3'-oxopropenyl)-4,6-dihydroxypicolinate 5-(3'-Carboxy-3'-oxopropenyl)-4,6-dihydroxypicolinate C10H5NO7 251 ModelSEED -2 1 0 null 0 -216.99 2.10575 10:3.62;18:2.57;3:11.84;11:7.71 3:-5.43;11:-6.4 null null null O=C(C(=O)[O-])/C=C\c1c(O)cc([nH]c1=O)C(=O)[O-] ATWKTZAAIUROID-OWOJBTEDSA-L 16685;12088;2016;20524;2012;57859;86002 InChI=1S/C10H7NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h1-3H,(H,15,16)(H,17,18)(H2,11,13,14)/p-2/b2-1+ C05641 CPD-156 cpd02932 MNXM1954 UDP-N-acetylmuramoyl-L-Ala-D-gamma-Glu-6-carboxy-L-Lys-(D-Ala)2 UDP-N-acetylmuramoyl-L-Ala-D-gamma-Glu-6-carboxy-L-Lys-(D-Ala)2 C40H59N9O28P2 1175 ModelSEED -4 1 0 null 0 -1127.71 5.42241 48:2.99;50:9.16;14:1.98;74:1.47;24:2.45;78:3.52 50:-5.7;72:9.76;12:-4.29 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCC[C@H](C(=O)[O-])[NH3+])C)C)NC(=O)C IMWOXEZVYQDRDF-MCZXNMLPSA-J 18199;13462;22126;9833;61386 InChI=1S/C41H65N9O28P2/c1-15(32(58)45-17(3)37(62)63)44-35(61)21(8-6-7-20(42)38(64)65)47-25(53)10-9-22(39(66)67)48-33(59)16(2)43-34(60)18(4)74-31-27(46-19(5)52)40(76-23(13-51)29(31)56)77-80(71,72)78-79(69,70)73-14-24-28(55)30(57)36(75-24)50-12-11-26(54)49-41(50)68/h11-12,15-18,20-24,27-31,36,40,51,55-57H,6-10,13-14,42H2,1-5H3,(H,43,60)(H,44,61)(H,45,58)(H,46,52)(H,47,53)(H,48,59)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H,71,72)(H,49,54,68)/p-4/t15-,16+,17-,18-,20-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,40-/m1/s1 C04882 ugmda C1 cpd02933 MNXM3930 beta-D-Glucosyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol beta-D-Glucosyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol C69H113NO17P2 1289 ModelSEED -2 1 0 null 0 -467.89 6.42177 85:13.32;81:14.44;83:1.68;88:2.47;64:13.82;75:12.61 75:-3.74;81:-3.51;64:-3.39;85:-3.49;67:-2.9;86:-2.9 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)NC(=O)C UUCCUHBMBRNBLG-RDRPKIEGSA-L 132174;132876 InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)64(75)67(61(47-72)84-68)85-69-66(77)65(76)63(74)60(46-71)83-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-2/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66-,67-,68-,69+/m1/s1 C04830 BETA-D-GLUCOSYL-14-N-ACETYL-D-GLUCOSAMI cpd02934 MNXM7309 DIMBOA glucoside DIMBOA glucoside C15H19NO10 373 ModelSEED 0 1 0 null 0 -287.11 2.89079 8:7.21;26:15.2;21:12.65;24:14.6;25:13.54 21:-3.74;24:-3.51;25:-3.49;17:-4.11;3:-2.54;26:-2.9 null null null OC[C@H]1O[C@@H](O[CH]2Oc3cc(OC)ccc3N(C2=O)O)[C@@H]([C@H]([C@@H]1O)O)O WTGXAWKVZMQEDA-XFWGRBSCSA-N 16603;11443;19355;4287;914;37573 InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14+,15-/m1/s1 C04831;C15768 CPD-6562 cpd02935 MNXM1145 CoM-S-S-CoB CoM-S-S-CoB C13H22NO10PS3 480 ModelSEED -4 1 0 null 0 -467.892 1.74324 4:-0.89;11:15.42;22:6.84;16:3.36;21:1.74 11:-4.92 null null null O=C(N[C@@H]([C@H](OP(=O)([O-])[O-])C)C(=O)[O-])CCCCCCSSCCS(=O)(=O)[O-] OBGQLHXSMIBYLN-PWSUYJOCSA-J 18209;12619;13299;14012;23353;3809;45485;58411 InChI=1S/C13H26NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h10,12H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/p-4/t10-,12+/m1/s1 C04832 CPD-1282 cpd02936 MNXM4168 (2E,6E)-10,11-Epoxy-3,7,11-trimethyltridecadienoic acid (2E,6E)-10,11-Epoxy-3,7,11-trimethyltridecadienoic acid C16H25O3 265 ModelSEED -1 1 0 null 0 -44.34 2.18591 17:5.06 3:-3.26 null null null CC[C@]1(C)O[C@@H]1CC/C(=C/CC/C(=C/C(=O)[O-])/C)/C CZRJNVJQSPMQTQ-XKLQKUTNSA-M 15580;10856;180;18541;57421 InChI=1S/C16H26O3/c1-5-16(4)14(19-16)10-9-12(2)7-6-8-13(3)11-15(17)18/h7,11,14H,5-6,8-10H2,1-4H3,(H,17,18)/p-1/b12-7+,13-11+/t14-,16+/m1/s1 C04834 CPD-2021 cpd02937 MNXM163971 (5Z,13E)-6,9alpha-Epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoate (5Z,13E)-6,9alpha-Epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoate C20H29O5 349 ModelSEED -1 1 0 null 0 -91.72 3.04731 10:14.84;11:19.85;23:4.43 5:-6.07;16:-4.97;10:-2.87 null null null CCCCCC(=O)/C=C/[C@H]1[C@H](O)C[C@H]2[C@@H]1C/C(=C\CCCC(=O)[O-])/O2 YCLHGWBUIYKBPM-NBFHXWIWSA-M InChI=1S/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,16-19,22H,2-7,9,12-13H2,1H3,(H,23,24)/p-1/b11-10+,15-8+/t16-,17-,18-,19+/m1/s1 C04835 cpd02938 MNXM36685 3-O-(3,6-Anhydro-alpha-D-galactopyranosyl)-D-galactose 4-O-sulfate 3-O-(3,6-Anhydro-alpha-D-galactopyranosyl)-D-galactose 4-O-sulfate C12H19O13S 403 ModelSEED -1 1 0 null 0 10000000 10000000 9:13.87;16:14.82;26:13.35;15:11.59;17:-1.88;21:12.72 21:-3.74;9:-3.74;26:-3.5;10:-4.14;24:-3.13;16:-2.9 null null null OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@H]1OS(=O)(=O)[O-])O[C@H]1O[C@@H]2CO[C@H]([C@H]1O)[C@H]2O)O 1612 C04839 cpd02939 MNXM853 3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate 3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate C29H47O3 443 ModelSEED -1 1 0 null 0 -67.19 6.8583 19:14.71;20:4.59 19:-3.01 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@@]2(C)C(=O)[O-])O)C)C UQFZKTIHSICSPG-DSHYQQBWSA-M HMDB11662 18134;11908;1719;58387 InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,23+,24-,25+,27-,28-,29+/m1/s1 C04840 CPD-5846 cpd02940 MNXM5376 Trioxilin A3 Trioxilin A3 C20H33O5 353 ModelSEED -1 1 0 null 0 -104.63 1.76366 5:13.75;24:4.68;10:15.35;8:14.72 10:-2.86;8:-3.11;5:-3.26 null null null CCCCC/C=C\C[C@@H]([CH](/C=C/[CH](C/C=C\CCCC(=O)[O-])O)O)O WPLPEZUSILBTGP-LTNYKQEOSA-M HMDB01977;HMDB60107 2142713 15630;10922;18598;253;36203;35031;9739;57448;78100 InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19?/m1/s1 C04843;C14809 C04843 CPD-2046 cpd02941 MNXM3389 3-Hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate 3-Hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate C19H23O6 347 ModelSEED -1 1 0 null 0 -151.91 3.54284 12:19.31;24:3.73;22:11.56 22:-6.14;18:-5.33;13:-7.42 null null null O=C1CC[C@]2([C@H]([C@@H]1CCC(=O)/C(=C/CC(=O)C(=O)[O-])/C)CCC2=O)C HRJXKKSJPNWKCP-UNXDAHLPSA-M 29086;11819;1512;20049;58607;63690;63742 InChI=1S/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/p-1/b11-3+,16-6-/t12-,13-,19-/m0/s1 C04844 3-HYDROXY-5917-TRIOXO-45910-DISECOA cpd02942 MNXM1575 Ceramidetrihexoside Ceramidetrihexoside C39H70N2O19 870 ModelSEED 0 1 0 null 0 -597.02 4.95092 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O 17103;12457;12565;21525;21527;7130 C04845 acglcgalgluside_cho CPD-1101 cpd02943 MNXM7865 uAgla UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine C40H62N9O26P2 1146 ModelSEED -3 1 0 null 0 -1046.45 5.40856 76:3;25:2.36;43:13.01;14:1.66;51:9.34;59:3.8 43:-3.6;40:-3.51;51:-5.7;72:10.27 null null null null PFMVORMCVGOQKR-XNCOKRRHSA-K 70758;70768 InChI=1S/C40H65N9O26P2/c1-16(32(57)44-18(3)37(61)62)43-35(60)21(8-6-7-12-41)46-25(52)10-9-22(38(63)64)47-33(58)17(2)42-34(59)19(4)71-31-27(45-20(5)51)39(73-23(14-50)29(31)55)74-77(68,69)75-76(66,67)70-15-24-28(54)30(56)36(72-24)49-13-11-26(53)48-40(49)65/h11,13,16-19,21-24,27-31,36,39,50,54-56H,6-10,12,14-15,41H2,1-5H3,(H,42,59)(H,43,60)(H,44,57)(H,45,51)(H,46,52)(H,47,58)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,48,53,65)/p-3/t16-,17+,18-,19-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,39-/m1/s1 C04702 uAgla C3 cpd02944 MNXM41047 alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine C20H35NO16 545 ModelSEED 0 1 0 null 0 -529.59 4.5358 15:11.82;26:13.28;36:13.64;17:12.46;32:12.89;9:14.05 32:-3.74;17:-3.74;35:-3.51;9:-3.39;26:-3.5;36:-3.49 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O NNISLDGFPWIBDF-MPRBLYSKSA-N 18217;10236;12311;22379;60182;62327 InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18?,19-,20+/m1/s1 C04847 ALPHA-D-GALACTOSYL-13-BETA-D-GALACTOS cpd02945 MNXM32137 1,2-Didecanoyl-sn-phosphatidylinositol 1,2-Didecanoyl-sn-phosphatidylinositol C29H54O13P 641 ModelSEED -1 1 0 null 0 -536.12 2.35569 6:13.32;8:12.71;12:15.48;16:14.73;11:13.97;14:1.83 8:-3.5;6:-3.5;11:-3.49;16:-3.49;12:-3.49;27:-6.74 null null null null 28564;18883;498 cpd02946 MNXM722776 Hepoxilin A3 Hepoxilin A3 C20H31O4 335 ModelSEED -1 1 0 null 0 -44.31 2.496 23:4.68;11:14.85 11:-2.86;3:-3.31 null null null CCCCC/C=C\C[CH]1O[C@H]1/C=C/[CH](C/C=C\CCCC(=O)[O-])O SGTUOBURCVMACZ-SEVPPISGSA-M HMDB04688;HMDB62619 132127;15631;10923;18597;252;36190;34783;5670;57449 InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19-/m0/s1 C04849;C14808 C04849 CPD-2044 cpd02947 MNXM5069 1,3-beta-D-Galactosyl-(alpha-1,4-L-fucosyl)-N-acetyl-D-glucosaminyl- R 1,3-beta-D-Galactosyl-(alpha-1,4-L-fucosyl)-N-acetyl-D-glucosaminyl- R C20H34NO15R 529 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O*)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)NC(=O)C 5693930;5693933 18914;12355;527 C04850 Lewis-a-epitope cpd02948 MNXM1955 uaGgla MurAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)-diphospho- undecaprenol C86H140N7O21P2 1668 ModelSEED -3 1 0 null 0 -598.96 7.3327 18:1.63;27:2.26;12:13.37;60:3.25;38:2.74;24:14.38 32:-4.69;24:-4.56;12:-3.49;56:10.21 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCCC[NH3+])C)C)NC(=O)C SULOOAFLXMQJSF-OGDYFQGPSA-K 37738;13386;13387;27206;28916;7026;60032 InChI=1S/C86H143N7O21P2/c1-57(2)30-20-31-58(3)32-21-33-59(4)34-22-35-60(5)36-23-37-61(6)38-24-39-62(7)40-25-41-63(8)42-26-43-64(9)44-27-45-65(10)46-28-47-66(11)48-29-49-67(12)53-55-110-115(106,107)114-116(108,109)113-86-77(91-72(17)95)79(78(97)75(56-94)112-86)111-71(16)82(100)88-69(14)81(99)93-74(85(104)105)51-52-76(96)92-73(50-18-19-54-87)83(101)89-68(13)80(98)90-70(15)84(102)103/h30,32,34,36,38,40,42,44,46,48,53,68-71,73-75,77-79,86,94,97H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-56,87H2,1-17H3,(H,88,100)(H,89,101)(H,90,98)(H,91,95)(H,92,96)(H,93,99)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/p-3/b58-32+,59-34+,60-36-,61-38-,62-40-,63-42-,64-44-,65-46-,66-48-,67-53-/t68-,69+,70-,71-,73+,74-,75-,77-,78-,79-,86-/m1/s1 C04851 uaGgla C4 cpd02949 MNXM1169 20-OH-LTB4 20-OH-LTB4 C20H31O5 351 ModelSEED -1 1 0 null 0 -90.1 2.30729 14:4.65;17:17.72;6:17.87;25:16.84 6:-1.2;17:-1.71;25:-2.24 null null null OCCCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)[O-])O)O PTJFJXLGRSTECQ-PSPARDEHSA-M HMDB01509;HMDB05092 2161636;571314 15646;10932;1293;19796;57460 InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/p-1/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1 C04853 20-OH-LTB4 cpd02950 MNXM5614 alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D- glucosaminyl-R alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D- glucosaminyl-R C20H34NO16R 545 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O*)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O 17785;10237;12312;22376;22381;59172;60181 C04855 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL cpd02951 MNXM1964 (6S)-6-beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide (6S)-6-beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide C21H29N7O15P2 681 ModelSEED -2 1 0 null 0 -574.72 4.23802 18:14.3;14:13.31;22:1.8;26:2.56;36:12.69 36:-3.6;18:-3.51;14:-3.66;9:-3.48;15:3.94;6:-9.18 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=C(CC[C@@H]1O)C(=O)N)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[O-] IDBZKGQRLBFUFQ-VPHRTNKSSA-L HMDB59644 15644;10928;18609;256;44236;57458;64074 InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/p-2/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1 C04856 CPD-653 cpd02952 MNXM5582 Apiin Apiin C26H28O14 564 ModelSEED 0 1 0 null 0 -387.67 4.00426 28:14.3;20:8.7;36:12.29;18:9.94;29:13.65;37:13.04 18:-3.83;37:-3.78;28:-3.49;39:-3.08;40:-2.9;29:-3.52 null null null OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO LXMDJNZIPXDDPK-YRCFQSNFSA-M HMDB30843 15932;12250;20775;2278;77640 InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-29,31-35H,8-10H2/p-1/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1 C04858 7-O-BETA-D-APIOFURANOSYL-12-BETA-D-GLU cpd02953 MNXM4744 (20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol 3-O-beta-D-glucoside (20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol 3-O-beta-D-glucoside C33H52O9 592 ModelSEED 0 1 0 null 0 -255.7 10.686 12:15.27;10:14.76;11:13.5;7:12.65;16:14.27 7:-3.74;22:-3.51;10:-3.51;11:-3.49;16:-3.03;12:-2.9 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@](O3)(C)CO)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O QJEQHVALLZCTGC-HPNIRRCESA-N 15575;10851;175;18530;57420 InChI=1S/C33H52O9/c1-17-25-23(41-33(17)12-11-30(2,16-35)42-33)14-22-20-6-5-18-13-19(7-9-31(18,3)21(20)8-10-32(22,25)4)39-29-28(38)27(37)26(36)24(15-34)40-29/h5,17,19-29,34-38H,6-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,24+,25-,26+,27-,28+,29+,30-,31-,32-,33-/m0/s1 C04859 20S22S25S-2225-EPOXYFUROST-ETC-GLUCOSIDE cpd02954 MNXM3906 1,3-alpha-D-Mannosyl-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D- mannose 1,3-alpha-D-Mannosyl-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D- mannose C24H42O21 666 ModelSEED 0 1 0 null 0 -693.72 6.03434 40:12.77;33:13.41;19:13.1;21:11.56;17:13.76;24:12.37 40:-3.74;43:-3.51;33:-3.5;17:-3.49;11:-3.52;19:-3.52 null null null OC[C@H]1O[C@H](O[C@@H]2[C@H](O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@@H]2[CH](O)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O NXPDEZAEUSDDQF-SHOVVSDRSA-N 17631;11164;18911;525;61299 InChI=1S/C24H42O21/c25-1-5-10(30)14(34)19(21(38)39-5)44-24-20(15(35)11(31)7(3-27)42-24)45-23-17(37)18(12(32)8(4-28)41-23)43-22-16(36)13(33)9(29)6(2-26)40-22/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21?,22-,23-,24-/m1/s1 C04861 MANNOSYL-ETCETERA-D-MANNOSE cpd02955 MNXM32999 1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3- phosphocholine 1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3- phosphocholine C40H84NO7P2S 784 ModelSEED -1 1 0 null 0 -329.92 3.63244 7:2.16;12:1.56 null null null CCCCCCCCCCCCCCCCSC[C@@H](OP(=O)(CCCCCCCCCCCCCCCC)[O-])COP(=O)(OCC[N+](C)(C)C)[O-] QPCQVOLQSLKQHW-FAIXQHPJSA-M 28781;19045;628 InChI=1S/C40H85NO7P2S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-49(42,43)48-40(38-47-50(44,45)46-35-34-41(3,4)5)39-51-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3,(H-,42,43,44,45)/p-1/t40-/m0/s1 C04862 cpd02956 MNXM2467 4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 4-sulfate 4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 4-sulfate C14H19NO14S 457 ModelSEED -2 1 0 null 0 -478.4 2.80593 18:-1.87;13:11.9;29:2.92;28:14.23;25:12.87;17:14.72 25:-3.73;8:-4.17;28:-3.32;17:-2.9;13:-4.13;10:-4.06 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@H]1OS(=O)(=O)[O-])O[C@@H]1OC(=C[C@@H]([C@H]1O)O)C(=O)[O-])NC(=O)C BWBRFVRXCBBDEH-ZTVLJYEESA-L 15931;11983;1824;20359;83963 InChI=1S/C14H21NO14S/c1-4(17)15-8-11(10(29-30(23,24)25)7(3-16)26-13(8)22)28-14-9(19)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/p-2/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1 C04864 CPD-12563 cpd02957 MNXM2468 4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 6-sulfate 4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 6-sulfate C14H19NO14S 457 ModelSEED -2 1 0 null 0 -478.4 2.80593 26:3.17;11:11.89;28:-2.01;20:12.78;24:14.43;9:13.49 20:-3.73;6:-4.17;9:-3.49;24:-3.32;11:-4.13;10:-4.06 null null null CC(=O)N[C@H]1[CH](O)O[C@@H]([C@@H]([C@@H]1O[C@@H]1OC(=C[C@@H]([C@H]1O)O)C(=O)[O-])O)COS(=O)(=O)[O-] BUJZTFINDCQRGP-ZTVLJYEESA-L 16735;11984;1825;20360;57878 InChI=1S/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/p-2/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1 C04865 4-DEOXY-BETA-D-GLUC-4-ENURONOSYL-6S cpd02958 MNXM4667 Methyl (2E,6E)-(10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate Methyl (2E,6E)-(10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate C17H28O3 280 ModelSEED 0 1 0 null 0 -40.19 2.24742 18:-6.79;3:-3.26 null null null COC(=O)/C=C(/CC/C=C(/CC[C@H]1O[C@@]1(C)CC)\C)\C CPVQJXZBSGXTGJ-TZDLBHCHSA-N 15581;14592;24939;25244;6848 InChI=1S/C17H28O3/c1-6-17(4)15(20-17)11-10-13(2)8-7-9-14(3)12-16(18)19-5/h8,12,15H,6-7,9-11H2,1-5H3/b13-8+,14-12+/t15-,17+/m1/s1 C04867 METHYL-EPOXYTRIDECADIENOATE cpd02959 MNXM55901 (RS)-2-[4-(3-Chloro-5-(trifluoromethyl-2-pyridyloxy)phenoxy]- propionic acid (RS)-2-[4-(3-Chloro-5-(trifluoromethyl-2-pyridyloxy)phenoxy]- propionic acid C15H10ClF3NO4 360 ModelSEED -1 1 0 null 0 10000000 10000000 23:2.78 4:-0.55;19:-6.61 null null null [O-]C(=O)[CH](Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C GOCUAJYOYBLQRH-UHFFFAOYSA-M 365 InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)/p-1 C04871 cpd02960 MNXM32803 1-Hexadecylthio-2-hexadecanoylamino-1,2-dideoxy-sn-glycero-3- phosphocholine 1-Hexadecylthio-2-hexadecanoylamino-1,2-dideoxy-sn-glycero-3- phosphocholine C40H83N2O5PS 734 ModelSEED 0 1 0 null 0 -155.74 3.72761 9:1.87;3:15.73 3:-1.67 null null null CCCCCCCCCCCCCCCCSC[C@@H](NC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-] WLWWVTPUDQTUJU-KDXMTYKHSA-N 27712;19046;629 InChI=1S/C40H83N2O5PS/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-49-38-39(37-47-48(44,45)46-35-34-42(3,4)5)41-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39H,6-38H2,1-5H3,(H-,41,43,44,45)/t39-/m0/s1 C04873 cpd02961 MNXM162359 dhnpt Dihydroneopterin C9H13N5O4 255 ModelSEED 0 1 0 null 0 -75.95 2.61138 15:13.57;7:10.12;18:15.96;10:10.94;17:14.72 10:-4.24;15:-3.6;5:-0.6;4:3.58;17:-3.37;18:-2.9 null null null Nc1nc2NC[CH](Nc2c(=O)[nH]1)[C@@H](C(=O)CO)O YQIFAMYNGGOTFB-XINAWCOVSA-N HMDB02275 17001;1001;11510;19454;30567;44427 InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6+/m1/s1 C04874 HC01361;dhnpt DIHYDRO-NEO-PTERIN cpd02962 MNXM4144 (+/-)-Dihydrobunolol (+/-)-Dihydrobunolol C17H28NO3 294 ModelSEED 1 1 0 null 0 -46.1 1.76177 16:14.08;12:14.68 17:9.76;16:-3.07;12:-3.07;8:-6.76 null null null O[CH](C[NH2+]C(C)(C)C)COc1cccc2c1CCC[CH]2O LGXDICLRWHYEIS-UHFFFAOYSA-O 29109;11085;18462;67;58611 InChI=1S/C17H27NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,15,18-20H,4,7-8,10-11H2,1-3H3/p+1 C04875 cpd02963 MNXM95361 N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy- L-lysine N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy- L-lysine C33H52N6O20 852 ModelSEED -2 1 0 null 0 -674.73 4.54457 19:12.76;43:2.82;58:1.84;15:13.39;52:3.46;24:11.85 19:-3.73;15:-3.49;10:-3.38;57:9.52;24:-4.15 null null null OC[C@H]1O[C@H](O[C@H]2O[CH](O)[C@@H]([C@H]([C@@H]2O)O[CH](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)[O-])CCC[CH](C(=O)[O-])[NH3+])C)C)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C GGQSPFOOXYIGQQ-IEZVQVLWSA-L InChI=1S/C33H54N6O20/c1-11(26(47)39-17(30(53)54)8-9-19(43)38-16(29(51)52)7-5-6-15(34)28(49)50)35-27(48)12(2)56-25-21(37-14(4)42)31(55)58-33(24(25)46)59-32-20(36-13(3)41)23(45)22(44)18(10-40)57-32/h11-12,15-18,20-25,31-33,40,44-46,55H,5-10,34H2,1-4H3,(H,35,48)(H,36,41)(H,37,42)(H,38,43)(H,39,47)(H,49,50)(H,51,52)(H,53,54)/p-2/t11-,12?,15?,16-,17+,18+,20+,21+,22+,23+,24-,25+,31?,32+,33+/m0/s1 C04876 cpd02964 MNXM1446 ugmd UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2-6-diaminopimelate C35H51N7O26P2 1047 ModelSEED -4 1 0 null 0 -1064.55 4.40539 50:9.16;62:3.5;68:1.46;48:2.95;24:2.43;14:1.96 42:-3.6;67:9.77;50:-5.7 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)[O-])CCC[C@H](C(=O)[O-])[NH3+])C)C)NC(=O)C QUHLBZKCGUXHGP-BHBBPGSKSA-J 83905;84805 InChI=1S/C35H55N7O26P2/c1-13(28(50)40-18(33(56)57)7-8-21(45)39-17(32(54)55)6-4-5-16(36)31(52)53)37-29(51)14(2)64-27-23(38-15(3)44)34(66-19(11-43)25(27)48)67-70(61,62)68-69(59,60)63-12-20-24(47)26(49)30(65-20)42-10-9-22(46)41-35(42)58/h9-10,13-14,16-20,23-27,30,34,43,47-49H,4-8,11-12,36H2,1-3H3,(H,37,51)(H,38,44)(H,39,45)(H,40,50)(H,52,53)(H,54,55)(H,56,57)(H,59,60)(H,61,62)(H,41,46,58)/p-4/t13-,14+,16+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,34+/m0/s1 C04877 UDP-AAGM-DIAMINOHEPTANEDIOATE cpd02965 MNXM10650 alpha-D-Galactosyl-1,3-D-galactosylbeta-1,4-N-acetyglucosaminyl- glycopeptide alpha-D-Galactosyl-1,3-D-galactosylbeta-1,4-N-acetyglucosaminyl- glycopeptide C48H85N8O27 1205 ModelSEED 1 1 0 null 0 -858.99 7.15588 68:14.3;44:12.53;81:3.01;55:13.57;64:13;16:11.85 64:-3.74;44:-3.74;68:-3.51;11:8.18;55:-3.5;83:10.2 null null null null 28347;10235;22378 cpd02966 MNXM3833 3-(2-[N-Acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D- mannosyl-R 3-(2-[N-Acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D- mannosyl-R C20H34NO16R 545 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H]([C@H]2O)O*)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O 32618;11715;11716;21584;30908;7171 C04880 cpd02967 MNXM2843 N-Acetyl-beta-D-mannosaminyl-1,4-N-acetyl-D- glucosaminyldiphosphoundecaprenol N-Acetyl-beta-D-mannosaminyl-1,4-N-acetyl-D- glucosaminyldiphosphoundecaprenol C71H116N2O17P2 1330 ModelSEED -2 1 0 null 0 -462.24 6.53004 64:13.67;86:13.07;84:1.68;91:2.47;67:14.67;80:14.26 74:-4.16;64:-3.39;86:-3.49;67:-2.9;89:-2.9;80:-3.38 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1NC(=O)C)O)O)O)NC(=O)C CALMUTCFVFZDOC-BHUBDZAQSA-L 132210;132875 InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)68(80)69(63(48-75)87-71)88-70-64(72-60(13)76)67(79)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/p-2/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64+,65-,66-,67-,68-,69-,70+,71-/m1/s1 C04881 ACETYL-ETCETERA-GLUCOSAMINYLDIPHOSPHOUND cpd02968 MNXM1954 ugmda UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanyl- D-alanine C41H61N9O28P2 1189 ModelSEED -4 1 0 null 0 -1126.09 5.43165 49:2.99;51:9.16;14:1.98;75:1.47;25:2.45;79:3.52 43:-3.6;73:9.77;51:-5.7 null null null null IMWOXEZVYQDRDF-MCZXNMLPSA-J 18199;13462;22126;9833;61386 InChI=1S/C41H65N9O28P2/c1-15(32(58)45-17(3)37(62)63)44-35(61)21(8-6-7-20(42)38(64)65)47-25(53)10-9-22(39(66)67)48-33(59)16(2)43-34(60)18(4)74-31-27(46-19(5)52)40(76-23(13-51)29(31)56)77-80(71,72)78-79(69,70)73-14-24-28(55)30(57)36(75-24)50-12-11-26(54)49-41(50)68/h11-12,15-18,20-24,27-31,36,40,51,55-57H,6-10,13-14,42H2,1-5H3,(H,43,60)(H,44,61)(H,45,58)(H,46,52)(H,47,53)(H,48,59)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H,71,72)(H,49,54,68)/p-4/t15-,16+,17-,18-,20-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,40-/m1/s1 C04882 ugmda C1 cpd02969 MNXM4145 (+/-)-Bunolol (+/-)-Bunolol C17H26NO3 292 ModelSEED 1 1 0 null 0 -41.09 1.77551 16:14.37;11:16.52 17:9.66;8:-6.75;12:-7.63;16:-3.07 null null null O[CH](C[NH2+]C(C)(C)C)COc1cccc2c1CCCC2=O IXHBTMCLRNMKHZ-UHFFFAOYSA-O 29110;11086;18463;68;58612 InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/p+1 C04883 cpd02970 MNXM5053 alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-D- galactosaminyl-R alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-D- galactosaminyl-R C25H40N2O19R 673 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H]([C@@H]2NC(=O)C)O*)[C@@H]([C@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-])O 16901;10306;12298;22430;57943 C04885 cpd02971 MNXM4461 alpha-N-Acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-beta-D- glucosamine alpha-N-Acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-beta-D- glucosamine C25H41N2O19 673 ModelSEED -1 1 0 null 0 -637.71 4.42673 43:2.89;35:13.11;21:12.6;36:13.95;18:13.52;1:11.86 21:-3.74;20:-3.51;9:-3.39;35:-3.49;18:-3.49;36:-3.36 null null null OC[C@H]([C@H]([C@@H]1O[C@](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](CO)O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)[C@@H]([C@H]([C@H]2O)O)O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)[O-])O)O RPSBVJXBTXEJJG-LURNZOHQSA-M HMDB01081;HMDB02049;HMDB06609 17725;10312;12300;22434;60040 InChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-16(35)18(37)19(38)23(44-12)45-20-11(5-29)43-22(39)14(17(20)36)27-8(2)31/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/p-1/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22+,23-,25+/m0/s1 C04886 cpd02972 MNXM4462 alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D- galactosyl-R alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D- galactosyl-R C28H43N2O22R 760 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H]1O[C@@](C[C@@H]([C@H]1NC(=O)C)O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@H]([C@@H]1O)O*)C(=O)[O-])O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-] 136399;17483;10314;12291;22436 C04887 cpd02973 MNXM39700 [1,2a]pyrazin-3(7H)-one [1,2a]pyrazin-3(7H)-one C25H22N4O3 426 ModelSEED 0 1 0 null 0 28.56 4.35392 32:9.81;21:9.26;7:8.53 32:-5.96;21:-5.96;7:-1.93;4:-4.87;5:-0.97 null null null null cpd02974 MNXM7118 beta-D-Galactosyl-1,3-(N-acetyl-D-glucosaminyl-1,6)-N-acetyl-D- galactosaminyl-R beta-D-Galactosyl-1,3-(N-acetyl-D-glucosaminyl-1,6)-N-acetyl-D- galactosaminyl-R C22H37N2O16R 586 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 17723;10385;12360;22780;58250 cpd02975 MNXM164936 N-Acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D- glucosaminyl-R N-Acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D- glucosaminyl-R C22H37N2O16R 586 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O*)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O 16059;12549;21588;57624;7175 C04890 cpd02976 MNXM5231 N-Acetyl-beta-D-glucosaminyl-1,6-beta-D-galactosyl-1,4-N-acetyl-D- glucosaminyl-R N-Acetyl-beta-D-glucosaminyl-1,6-beta-D-galactosyl-1,4-N-acetyl-D- glucosaminyl-R C22H37N2O16R 586 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O*)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O)NC(=O)C 16198;12551;21593;57675;7180 C04891 cpd02977 MNXM6466 UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N6-(L-alanyl)-L-lysyl-D- alanyl-D-alanine UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N6-(L-alanyl)-L-lysyl-D- alanyl-D-alanine C43H67N10O27P2 1217 ModelSEED -3 1 0 null 0 -1077.22 5.96786 25:2.24;14:1.62;43:13.01;81:3.22;51:9.34;73:2.71 43:-3.6;40:-3.51;51:-5.7;77:10.27 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCCCNC(=O)[C@@H]([NH3+])C)C)C)NC(=O)C BJRIMGIVIIHCDH-UGSCTMCDSA-K 17329;13483;22129;9836;71358 InChI=1S/C43H70N10O27P2/c1-17(44)34(61)45-13-8-7-9-23(38(65)47-18(2)35(62)48-20(4)40(66)67)50-27(56)11-10-24(41(68)69)51-36(63)19(3)46-37(64)21(5)76-33-29(49-22(6)55)42(78-25(15-54)31(33)59)79-82(73,74)80-81(71,72)75-16-26-30(58)32(60)39(77-26)53-14-12-28(57)52-43(53)70/h12,14,17-21,23-26,29-33,39,42,54,58-60H,7-11,13,15-16,44H2,1-6H3,(H,45,61)(H,46,64)(H,47,65)(H,48,62)(H,49,55)(H,50,56)(H,51,63)(H,66,67)(H,68,69)(H,71,72)(H,73,74)(H,52,57,70)/p-3/t17-,18+,19-,20+,21?,23-,24+,25+,26+,29+,30+,31+,32+,33+,39+,42+/m0/s1 C04894 UDP-N-ACETYLMURAMOYL-L-ALANYL-D-GLUTAMYL cpd02978 MNXM397 ahdt 7,8-Dihydroneopterin 3'-triphosphate C9H12N5O13P3 491.1386 ModelSEED -4 1 0 null 0 -704.45 2.61242 10:10.62;15:13.07;25:0.84;21:2.88;28:1.82;29:7.72 4:3.59;10:-4.24;15:-3.6;17:-3.38 null null null Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O DGGUVLXVLHAAGT-XINAWCOVSA-J HMDB00980;HMDB01144;HMDB12181 1474124 58462 InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/p-4/t4-,6+/m1/s1 C04895 ahdt DIHYDRONEOPTERIN-P3 cpd02979 MNXM1397 prfp phosphoribosylformiminoaicar-phosphate C15H21N5O15P2 575 ModelSEED -4 1 0 null 0 -651.87 4.32311 35:1.6;25:2.12;17:11.3;12:13.04;36:7.14;26:6.62 9:1;12:-3.66;8:6.06;17:-1.11 null null null O[C@H]1[C@H](/N=C/Nc2c(ncn2[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(=O)([O-])[O-])C(=O)N)O[C@@H]([C@H]1O)COP(=O)([O-])[O-] QOUSHGMTBIIAHR-KEOHHSTQSA-J HMDB12277 18302;11194;2020;20528;75912;58435 InChI=1S/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C04896 prfp PHOSPHORIBOSYL-FORMIMINO-AICAR-P cpd02980 MNXM2897 (6S)-6-beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide 2'-phosphate (6S)-6-beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide 2'-phosphate C21H29N7O18P3 760 ModelSEED -3 1 0 null 0 -787.22 4.22413 19:6.71;30:2.61;40:13.17;18:2;26:1.45 40:-3.6;12:-3.48;22:3.94;11:-9.18 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=C(CC[C@@H]1O)C(=O)N)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)([O-])[O-])n1cnc2c1ncnc2N)[O-])[O-] SZKXTJUOKARGIY-VPHRTNKSSA-J 6807477 64076;64084 InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/p-4/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1 C04899 CPD0-2474 cpd02981 MNXM3650 Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]-4'-O-beta-D- glucuronide Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]-4'-O-beta-D- glucuronide C33H31O24 811 ModelSEED -3 1 0 null 0 -752.62 5.64333 12:10.03;53:2.94;57:12.51;45:9.28;44:2.45;42:3.42 57:-3.74;29:-3.74;26:-3.54;12:-3.83;45:-5.15 null null null O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]2O)O)O)[C@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O[C@@H]2O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]([C@H]1O)C(=O)[O-] AEYXZGCDWDUIKX-OFFAAIFBSA-J HMDB60296 37645;14539;25087;6580;58678;77825 InChI=1S/C33H34O24/c34-9-3-7(1-2-12(9)53-31-22(43)16(37)18(39)24(54-31)28(45)46)13-6-11(36)15-10(35)4-8(5-14(15)52-13)51-33-27(21(42)20(41)26(56-33)30(49)50)57-32-23(44)17(38)19(40)25(55-32)29(47)48/h1-6,16-27,31-35,37-44H,(H,45,46)(H,47,48)(H,49,50)/p-4/t16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26-,27+,31+,32-,33+/m0/s1 C04900 LUTEOLIN-7-O-BETA-D-GLUCURONOSYL-1-2 cpd02982 MNXM3214 alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-alpha-D- galactosaminyl-R alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-alpha-D- galactosaminyl-R C25H40N2O19R 673 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H]([C@@H]2NC(=O)C)O*)[C@@H]([C@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-])O 16565;10307;12297;22431;60068;57816 C04901 cpd02983 MNXM7117 beta-D-Galactosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,6)-N-acetyl-D- galactosaminyl-R beta-D-Galactosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,6)-N-acetyl-D- galactosaminyl-R C22H37N2O16R 586 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O 15876;10386;12359;22781;57550 C04902 cpd02984 MNXM12351 N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy- L-lysyl-D-alanine N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy- L-lysyl-D-alanine C37H59N7O21 937 ModelSEED -2 1 0 null 0 -703.88 5.07186 25:14.17;64:1.89;62:3.53;44:2.92;32:13.22;16:11.94 25:-4.56;32:-3.49;28:-3.38;61:9.52;16:-4.13 null null null OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[CH](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])C)CCC[CH](C(=O)[O-])[NH3+])C)C)NC(=O)C BLHSZJFFDPSTHR-AFKGLOGUSA-L 27877;21531;7134;90762 InChI=1S/C37H61N7O21/c1-13(30(52)44-20(35(59)60)9-10-23(49)43-19(8-6-7-18(38)34(57)58)32(54)40-14(2)33(55)56)39-31(53)15(3)62-29-25(42-17(5)48)36(61)63-22(12-46)28(29)65-37-24(41-16(4)47)27(51)26(50)21(11-45)64-37/h13-15,18-22,24-29,36-37,45-46,50-51,61H,6-12,38H2,1-5H3,(H,39,53)(H,40,54)(H,41,47)(H,42,48)(H,43,49)(H,44,52)(H,55,56)(H,57,58)(H,59,60)/p-2/t13-,14+,15+,18?,19-,20+,21+,22+,24+,25+,26+,27+,28+,29+,36?,37-/m0/s1 C04904 CPD-13359 cpd02985 MNXM4224 1-(4-Amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2- methylpyridinium bromide 1-(4-Amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2- methylpyridinium bromide Br 80 ModelSEED -1 1 0 null 0 10000000 10000000 19:15.8 16:5.54;14:-2.14;19:-2.45 null null null OCCc1ccc[n+](c1C)Cc1cnc(nc1N)C.Br GUWSQVZFXHIGLN-UHFFFAOYSA-M 15797;11188;18962;568 InChI=1S/C14H19N4O.BrH/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15;/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17);1H/q+1;/p-1 C04905 AMINO-ETC-METHYLPYRIMIDINIUM cpd02986 MNXM5232 2,6-Bis(N-acetyl-beta-D-glucosaminyl)-alpha-D-mannosyl-R 2,6-Bis(N-acetyl-beta-D-glucosaminyl)-alpha-D-mannosyl-R C22H38N2O16 586 ModelSEED 0 1 0 null 0 -523.94 4.64367 null null null *O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O 32601;11456;21591;7178 C04906 cpd02987 MNXM93161 alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,4-N-acetyl-D- glucosaminyl-glycoprotein alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,4-N-acetyl-D- glucosaminyl-glycoprotein C39H63N6O26 1031 ModelSEED -1 1 0 null 0 -851.05 6.68303 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O*)[C@@H]([C@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([CH](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-])O C04907 cpd02988 MNXM97121 1-(4-Hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2- methylpyridinium bromide 1-(4-Hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2- methylpyridinium bromide Br 80 ModelSEED -1 1 0 null 0 10000000 10000000 15:13.37;19:15.8 14:-6.38;16:0.03;15:-3.7;19:-2.45 null null null OCCc1ccc[n+](c1C)Cc1cnc([nH]c1=O)C.Br BLLOMHPIZIGHBI-UHFFFAOYSA-N 16986;11189;18963;569 InChI=1S/C14H17N3O2.BrH/c1-10-12(5-7-18)4-3-6-17(10)9-13-8-15-11(2)16-14(13)19;/h3-4,6,8,18H,5,7,9H2,1-2H3;1H C04908 HYDROXY-ETC-METHYLPYRIMIDINIUM cpd02989 MNXM1319 Lc4Cer Lc4Cer C45H80N2O24 1032 ModelSEED 0 1 0 null 0 -755.5 6.37566 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O)O 17292;11165;21173;28127;5242;528 C04910 galacglcgalgluside_cho 13-BETA-D-GALACTOSYL-N-ACETYL-D-GLU cpd02990 MNXM41229 alpha-D-Mannosyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D- mannosyl-1,3)-beta-D-mannosyl-R alpha-D-Mannosyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D- mannosyl-1,3)-beta-D-mannosyl-R C26H44NO21R 707 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O)O 22407;10264 C04914 MANNOSYL-ETCETERA-MANNOSYL-R cpd02991 MNXM1408 prlp phosphoribulosylformimino-AICAR-phosphate C15H22N5O15P2 575 ModelSEED -3 1 0 null 0 -651.25 3.77337 35:1.6;36:6.39;17:11.3;25:6.91;30:12.72;24:2.13 8:7.46;9:1.01;30:-3.81;17:-1.11 null null null O[C@@H](C(=O)C/N=C/Nc1n(cnc1C(=O)N)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-])[C@@H](COP(=O)([O-])[O-])O BLKFNHOCHNCLII-GHVQHMAVSA-J 27735;12100;21471;39698;7090;58525 InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/p-4/t7-,8-,10+,11-,12-,15-/m1/s1 C04916 prlp PHOSPHORIBULOSYL-FORMIMINO-AICAR-P cpd02992 MNXM162975 N-Acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,3)- N-acetyl-D-galactosaminyl-R N-Acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,3)- N-acetyl-D-galactosaminyl-R C24H40N3O16R 627 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O 16478;12446;21590;57786;7177 cpd02993 MNXM1754 lipidA Lipid IV(A) C68H126N2O23P2 1402 ModelSEED -4 1 0 null 0 -939.76 5.29367 94:1.92;95:6.94;90:14.44;85:13.37;89:6.31;88:1.29 85:-3.49;90:-2.9;9:-4.32;26:-4.3 null null null CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]2O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O[C@@H]([C@H]([C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)O)OP(=O)([O-])[O-])CO)O KVJWZTLXIROHIL-QDORLFPLSA-J 29056;11407;19292;19294;28165;863;58603 InChI=1S/C68H130N2O23P2/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(90-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)56(89-68(61)93-95(84,85)86)50-87-67-62(70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2)66(64(55(49-71)88-67)92-94(81,82)83)91-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4/h51-56,61-68,71-75,80H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,81,82,83)(H2,84,85,86)/p-4/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1 C04919 lipidA LIPID-IV-A cpd02994 MNXM91545 D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl- 1,4-beta-D-glucosylceramide D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl- 1,4-beta-D-glucosylceramide C45H80N2O24 1032 ModelSEED 0 1 0 null 0 -755.5 6.37566 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O cpd02995 MNXM3905 1,3-alpha-D-Mannosyl-(1,2-N-acetyl-alpha-D-glucosaminyl)-1,2-alpha- D-mannosyl-1,2-alpha-D-mannosyl-D-mannose 1,3-alpha-D-Mannosyl-(1,2-N-acetyl-alpha-D-glucosaminyl)-1,2-alpha- D-mannosyl-1,2-alpha-D-mannosyl-D-mannose C32H55NO26 869 ModelSEED 0 1 0 null 0 -846.55 7.53997 47:13.24;55:13.6;35:14.02;59:11.57;37:12.46;22:12.89 35:-3.51;22:-3.5;44:-3.49;55:-3.49;58:-3.52;47:-3.52 null null null OC[C@H]1O[C@H](O[C@@H]2[C@H](O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@@H]2[CH](O)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O JMTBNWRTXSLTIC-IHGLRESESA-N 29111;11163;18910;524 InChI=1S/C32H55NO26/c1-7(39)33-13-19(45)14(40)9(3-35)52-29(13)59-27-24(56-30-23(49)20(46)15(41)10(4-36)53-30)18(44)12(6-38)55-32(27)58-26-22(48)17(43)11(5-37)54-31(26)57-25-21(47)16(42)8(2-34)51-28(25)50/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28?,29-,30-,31-,32-/m1/s1 C04923 MANNOSYL-ETCETERA-GLUCOSAMINYL-D-MANNOSE cpd02996 MNXM729 GM2 GM2 C50H85N3O26R 1144 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-])O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)O 51013;12555;12556;21146;7115;71582;71502;58857 C04884;C04924 cpd02997 MNXM3312 Forssman hapten Forssman hapten C53H92N3O28R 1219 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O)O 18056;12561;21514;7119 C04925 FORSSMAN-HAPTEN cpd02998 MNXM44155 alpha-N-Acetylneuraminyl-2,3-beta-D-galactose-1,3-(alpha-N- acetylneuraminyl-2,6)-N-acetyl-D-galactosaminyl-R alpha-N-Acetylneuraminyl-2,3-beta-D-galactose-1,3-(alpha-N- acetylneuraminyl-2,6)-N-acetyl-D-galactosaminyl-R C36H56N3O27R 963 ModelSEED -2 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO[C@@]2(C[C@H](O)[C@H]([CH](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-])[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([CH](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-])O)O 17850;10305;12296;22429;58294 C04926 cpd02999 MNXM2140 GD1a GD1a C67H111N4O39R 1596 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-])O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-])O)O)O 18163;12472;21624;7217;78445;58397;78569;82607 C04927 N-ACETYLNEURAMINYL-ETCETERA-GLUCOSYLCERA cpd03000 MNXM4702 N-Acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,3-(N-acetyl- beta-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl-R N-Acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,3-(N-acetyl- beta-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl-R C30H50N3O21R 789 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O 17581;12548;21587;58197;7174 C04930 N-ACETYL-ETCETERA-GALACTOSAMINYL-R cpd03001 MNXM42563 Argatroban Argatroban C23H36N6O5S 508 ModelSEED 0 1 0 null 0 10000000 10000000 4:16.92;10:10.11;30:2.64 4:1.53;19:-5.11;35:11.79;28:-0.68 null null null C[C@@H]1CCN([C@H](C1)C(=O)[O-])C(=O)[CH](NS(=O)(=O)c1cccc2c1NC[CH](C2)C)CCCNC(=[NH2+])N KXNPVXPOPUZYGB-MXSMSXNCSA-N HMDB14423 48720;184;44028 InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15+,17+,18-/m1/s1 C04931 cpd03002 MNXM1569 lipidA Lipid A disaccharide C68H127N2O20P 1323 ModelSEED -2 1 0 null 0 -727.26 5.30599 50:14.42;20:6.53;4:14.82;19:1.49;46:13.64;11:13.08 29:-2.75;11:-3.49;46:-3.49;50:-2.9;4:-4.32;36:-4.3 null null null CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]2O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O[C@@H]([C@H]([C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)O)O)CO)O HLDJGHAAKRKPAV-QDORLFPLSA-L 18380;11414;11415;19293;862;58466 InChI=1S/C68H129N2O20P/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(88-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)55(49-71)86-67(61)85-50-56-64(81)66(89-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4)62(68(87-56)90-91(82,83)84)70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2/h51-56,61-68,71-75,80-81H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,82,83,84)/p-2/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1 C04932 lipidAds BISOHMYR-GLC cpd03003 MNXM4959 2,4,6-Tris(N-acetyl-beta-D-glucosaminyl)-alpha-D-mannosyl-R 2,4,6-Tris(N-acetyl-beta-D-glucosaminyl)-alpha-D-mannosyl-R C30H50N3O21R 789 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O 32602;11434;21592;7179 C04934 cpd03004 MNXM3537 Neu5Ac-alpha2->3Gal-beta1->4GlcNAc-beta1->3Gal-beta1->4Glc-beta1- >1'Cer Neu5Ac-alpha2->3Gal-beta1->4GlcNAc-beta1->3Gal-beta1->4Glc-beta1- >1'Cer C56H95N3O31R 1306 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-])O)O)O 1606588;1606609;428193;428248;428662;428682 36528;10309;12289;17674;22432;22433;62569;58665 C04936 acngal14acglcgalgluside_cho cpd03005 MNXM63456 N-Acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6-(N-acetyl- beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3)-beta-D-mannosyl-R N-Acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6-(N-acetyl- beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3)-beta-D-mannosyl-R C34H57N2O26R 910 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)O)O)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O)O 32890;21585;7172 C04937 ACETYL-GLUCOSAMINYL-ETCETERA-MANNOSYL-R cpd03006 MNXM4049 N-Acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-N-acetyl-beta-D- glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide N-Acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-N-acetyl-beta-D- glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide C53H92N3O28R 1219 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[CH]([CH](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O)O 16297;12566;21526;7131 C04938 cpd03007 MNXM4706 N-Acetyl-D-glucosaminyl-1,6-beta-D-galactosyl-1,4-N-acetyl-beta-D- glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide N-Acetyl-D-glucosaminyl-1,6-beta-D-galactosyl-1,4-N-acetyl-beta-D- glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide C53H92N3O28R 1219 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[CH]([CH](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O)O 16506;12567;7132 C04939 cpd03008 MNXM18133 (N-Acetyl-beta-D-glucosaminyl-1,2)-alpha-D-mannosyl-1,3-(beta-N- acetyl-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6)-beta-D-mannosyl-R (N-Acetyl-beta-D-glucosaminyl-1,2)-alpha-D-mannosyl-1,3-(beta-N- acetyl-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6)-beta-D-mannosyl-R C34H57N2O26R 910 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)O)O)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O)O 289 C04940 GLUCOSAMINYL-ETCETERA-MANNOSYL-R cpd03009 MNXM44050 beta-D-Mannosyl-R beta-D-Mannosyl-R C6H11O6R 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O 12384 C04942 b-D-mannosyl-R cpd03010 MNXM164203 3-(2,4-Bis[N-acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D- mannosyl-R 3-(2,4-Bis[N-acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D- mannosyl-R C28H47N2O21R 748 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H]([C@H]2O)O*)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O C04943 cpd03011 MNXM163218 6-(2-[N-Acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D- mannosyl-R 6-(2-[N-Acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D- mannosyl-R C20H34NO16R 545 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O*)[C@H]([C@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O C04944 cpd03012 MNXM53919 Fructose 1-phosphate(furanose) Fructose 1-phosphate(furanose) C6H12O9P 259 ModelSEED -1 1 0 null 0 -431.67 1.3115 10:14.28;5:10.76;15:6.75;13:14.99;7:13.09;14:1.75 3:-4.24;5:-4.66;13:-2.9;7:-3.85;10:-3.52 null null null null cpd03013 MNXM48438 Fructose 1-phosphate(pyranose) Fructose 1-phosphate(pyranose) C6H12O9P 259 ModelSEED -1 1 0 null 0 -430.11 1.32587 13:13.93;5:10.77;7:13.01;15:6.75;11:15.1;14:1.75 5:-4.66;3:-4.05;11:-3.51;13:-3.37;7:-3.85 null null null O[C@H]1[C@H](O)[C@H](O)COC1(O)COP(=O)([O-])[O-] HXRNACQBNUPKDX-VRPWFDPXSA-L 37516;20931;5175 InChI=1S/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6?/m1/s1 C05001 D-fructopyranose-1-phosphate cpd03014 MNXM40992 Fructose(pyranose) Fructose(pyranose) C6H12O6 180 ModelSEED 0 1 0 null 0 -217.61 1.3695 5:10.76;11:15.24;9:14.6;12:13.86;7:12.99 9:-3.34;3:-4.05;11:-3.51;12:-3.37;5:-4.65;7:-3.85 null null null OC[C@]1(O)OC[C@H]([C@H]([C@@H]1O)O)O LKDRXBCSQODPBY-ZXXMMSQZSA-N 37719 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1 CPD-10725 cpd03015 MNXM56026 Heme-thiolate(P-450) Heme-thiolate(P-450) C40H41FeN4O6S 761 ModelSEED 2 1 0 null 0 10000000 10000000 45:19.16;51:19.76;49:17.25 2:3.96;5:1.06 null null null *NC(=O)[C@@H](NC(=O)*)CS[Fe]1n2c3C=C4N=C(C=c5n1c(=CC1=NC(=Cc2c(c3CCC(=O)[O-])C)C(=C1C)C=C)c(c5C)C=C)C(=C4CCC(=O)[O-])C 36073;24488;5652 C05009 cpd03016 MNXM8720 His-Leu His-Leu C12H20N4O3 268 ModelSEED 0 1 0 null 0 -73.35 1.39931 10:15.83;16:3.11;4:12.92 9:7.41;10:-4.69;6:6.5 null null null [NH3+][C@H](C(=O)N[C@H](C(=O)[O-])CC(C)C)Cc1[nH]cnc1 MMFKFJORZBJVNF-UWVGGRQHSA-N HMDB28889 5729 InChI=1S/C12H20N4O3/c1-7(2)3-10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t9-,10-/m0/s1 C05010 cpd03017 MNXM6155 Hydroxytamoxifen Hydroxytamoxifen C26H30NO2 388 ModelSEED 1 1 0 null 0 60.49 3.12818 24:9.45 27:8.66;23:-8.69;24:-5.97 null null null CC/C(=C(\c1ccc(cc1)O)/c1ccc(cc1)OCC[NH+](C)C)/c1ccccc1 TXUZVZSFRXZGTL-QPLCGJKRSA-O HMDB60530 44616 InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/p+1/b26-25- C05011 cpd03018 MNXM59397 L-Glutamate methylester L-Glutamate methylester C6H11NO4 161 ModelSEED 0 1 0 null 0 -159.98 0.54309 10:3.93 4:7.41;7:-7.5 null null null [O-]C(=O)CC[C@H]([NH3+])C(=O)OC SEWIYICDCVPBEW-BYPYZUCNSA-N 28575;21303;6226 InChI=1S/C6H11NO4/c1-11-6(10)4(7)2-3-5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-/m0/s1 C05016 cpd03019 MNXM2543 N-Acetyl-beta-D-galactosamine N-Acetyl-beta-D-galactosamine C8H15NO6 221 ModelSEED 0 1 0 null 0 -212.63 1.63473 4:15.78;6:14.38;11:13.26;15:14.97;8:11.94 4:-4.16;11:-3.49;15:-2.9;6:-3.38;8:-4.13;7:-4.06 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O)NC(=O)C OVRNDRQMDRJTHS-JAJWTYFOSA-N HMDB00853 5357725 28497;21576;44496;7166 InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1 C05021 CPD-12557 cpd03020 MNXM64061 N3-Metyladenine N3-Metyladenine C6H9N5 151 ModelSEED 0 1 0 null 0 88.22 2.403 6:12.05 4:6.48;7:3.37;8:0.37 null null null CN1C=N[CH](c2c1nc[nH]2)N ICMSBKUUXMDWAQ-UHFFFAOYSA-N 7383 InChI=1S/C6H9N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3,5H,7H2,1H3,(H,8,9) C05026 cpd03021 MNXM64933 Norethindrone Norethindrone C20H26O2 298 ModelSEED 0 1 0 null 0 89.78 7.2022 12:17.59 12:-1.66;22:-4.73 null null null C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12 VIKNJXKGJWUCNN-XGXHKTLJSA-N HMDB14855 7627;44349 InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1 C05028 cpd03022 MNXM95465 Nucleoside monophosphate Nucleoside monophosphate C5H9O7PR 213 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd03023 MNXM65087 O6-Methyl-2'-deoxyguanosine O6-Methyl-2'-deoxyguanosine C11H15N5O4 281 ModelSEED 0 1 0 null 0 -29.12 3.03714 18:14.1;20:14.94 6:-9.25;7:-4.56;14:3.49;18:-3.14;20:-2.9;9:-2.11 null null null OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc(N)nc2OC BCKDNMPYCIOBTA-RRKCRQDMSA-N 27549;21995;7711 InChI=1S/C11H15N5O4/c1-19-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(18)6(3-17)20-7/h4-7,17-18H,2-3H2,1H3,(H2,12,14,15)/t5-,6+,7+/m0/s1 C05031 cpd03024 MNXM3698 Phosphinothricin Phosphinothricin C5H11NO4P 180 ModelSEED -1 1 0 null 0 10000000 10000000 10:2.73;4:1.86 9:9.53 null null null [O-]C(=O)[CH](CCP(=O)(C)[O-])[NH3+] IAJOBQBIJHVGMQ-UHFFFAOYSA-M 52136;45066;8139;58882 InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/p-1 C05042 cpd03025 MNXM80930 Ribulose Ribulose C5H10O5 150 ModelSEED 0 1 0 null 0 -181 0.641005 4:18.61;10:14.31;9:16.28;6:14.9;1:10.43 8:-8.53;10:-3.23;4:-3.81;9:-2.9;6:-3.38 null null null OC[CH]([CH](C(=O)CO)O)O 28721;26570;8850 C05052 Ribuloses cpd03026 MNXM36333 3-Aminophenol 3-Aminophenol C6H7NO 109 ModelSEED 0 1 0 null 0 -5.84 0.916481 7:9.82 5:4.02;7:-5.97 null null null Nc1cccc(c1)O CWLKGDAVCFYWJK-UHFFFAOYSA-N 28924;10585;19965 InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2 C05058 cpd03027 MNXM65143 o-Benzosemiquinone o-Benzosemiquinone C6H6O2 110 ModelSEED 0 1 0 null 0 -49.38 0.882045 6:12.54;4:8.8 6:-6.29;4:-6.29 null null null Oc1ccccc1[O] KQFIBEWFMDGKRQ-UHFFFAOYSA-M 28301;10608;25616 InChI=1S/C6H5O2/c7-5-3-1-2-4-6(5)8/h1-4,7H/p-1 C05060 CPD-12560 cpd03028 MNXM46524 Chlorsulfuron Chlorsulfuron C12H11ClN5O4S 356 ModelSEED -1 1 0 null 0 10000000 10000000 5:3.46;13:14.22 13:-3.27;5:-6.1;17:-0.14;20:-6.56 null null null COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1ccccc1Cl LIRIBTOFXYXDFV-UHFFFAOYSA-N 47066 InChI=1S/C12H11ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H-,14,15,16,17,18,19)/q-1 C05071 cpd03029 MNXM93279 Coumermycin Coumermycin C55H57N5O20 1107 ModelSEED -2 1 0 null 0 -419.34 7.184 22:10.81;61:12.26;11:4.19;78:13.03;34:4.79;73:12.68 34:-7.39;11:-7.4;25:-5.62;61:-3.75;68:-3.75 null null null CO[C@@H]1[C@@H](OC(=O)c2ccc([nH]2)C)[C@@H](O)[C@@H](OC1(C)C)Oc1ccc2c(c1C)oc(=O)c(c2[O-])NC(=O)c1c[nH]c(c1C)C(=O)Nc1c(=O)oc2c(c1[O-])ccc(c2C)O[C@@H]1OC(C)(C)[C@@H]([C@H]([C@H]1O)OC(=O)c1ccc([nH]1)C)OC WTIJXIZOODAMJT-DHFGXMAYSA-M InChI=1S/C55H59N5O20/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30/h12-20,38-39,42-45,52-53,56-58,61-64H,1-11H3,(H,59,65)(H,60,66)/p-1/t38-,39-,42+,43+,44-,45-,52-,53-/m1/s1 cpd03030 MNXM724829 Imazaquin Imazaquin C17H16N3O3 310 ModelSEED -1 1 0 null 0 -38.36 2.3133 6:12.4;13:3.67 6:-5.56;4:-1.3;5:1.77 null null null CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)[O-])C CABMTIJINOIHOD-UHFFFAOYSA-M 5869 InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)/p-1 C05076 cpd03031 MNXM158656 Nalidixic acid Nalidixic acid C12H11N2O3 231 ModelSEED -1 1 0 null 0 -17.03 2.44261 16:5.95 11:-9;4:4.68 null null null CCn1cc(C(=O)[O-])c(=O)c2c1nc(C)cc2 MHWLWQUZZRMNGJ-UHFFFAOYSA-M HMDB14917 100147;7456;62070 InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)/p-1 C05079 cpd03032 MNXM65002 Novobiocin Novobiocin C31H35N2O11 611 ModelSEED -1 1 0 null 0 -266.39 3.32171 23:12.82;38:15.2;40:8.24;11:4.49;15:14.49 40:-6.49;38:-1.2;19:-4.36;23:-3.75;33:-2.92;15:-5.5 null null null CO[C@@H]1[C@@H](OC(=O)N)[C@@H](O)[C@@H](OC1(C)C)Oc1ccc2c(c1C)oc(=O)c(c2[O-])NC(=O)c1ccc(c(c1)CC=C(C)C)O YJQPYGGHQPGBLI-KGSXXDOSSA-M HMDB15185 28368;25597;44505;7644;71339 InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/p-1/t23-,25+,26-,29-/m1/s1 C05080 novbcn CPD-15417 cpd03033 MNXM48231 Ciclosporin Ciclosporin C62H111N11O12 1201 ModelSEED 0 1 0 null 0 -257.62 10.0774 10:14.42;7:15.07;58:13.95;71:14.76;49:15.46 7:-4.48;71:-4.38;58:-4.38;10:-3.13;23:-4.03;49:-4.5 null null null C/C=C/C[CH]([CH]([CH]1C(=O)N[CH](CC)C(=O)N(C)CC(=O)N(C)[CH](CC(C)C)C(=O)N[CH](C(C)C)C(=O)N(C)[CH](CC(C)C)C(=O)N[CH](C(=O)N[CH](C(=O)N([CH](C(=O)N([CH](C(=O)N([CH](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C PMATZTZNYRCHOR-CGLBZJNRSA-N 4031;63586;91802;92233 InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1 C05086 cpd03034 MNXM1015 3uib 3-Ureidoisobutyrate C5H9N2O3 145 ModelSEED -1 1 0 null 0 -124.51 0.973099 6:4.32;5:15.22 5:-0.44 null null null NC(=O)NC[CH](C(=O)[O-])C PHENTZNALBMCQD-UHFFFAOYSA-M HMDB02031 1670;74414 InChI=1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)/p-1 C05100 3uib cpd03035 MNXM1804 4mzym 4-methylzymosterol C28H46O 398 ModelSEED 0 1 0 null 0 44.2 6.88205 23:18.96 23:-1.07 null null null CC(=CCC[C@H]([CH]1CC[CH]2[C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H]([CH]2C)O)C)C FOUJWBXBKVVHCJ-YIJYGBTNSA-N HMDB01217;HMDB06926 194723 1949;63841 InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3/t19-,20+,22-,23+,24+,26+,27-,28+/m1/s1 C05103 4mzym 4-METHYL-824-CHOLESTADIENOL cpd03036 MNXM507634 delta7,24-Cholestadien-3beta-ol delta7,24-Cholestadien-3beta-ol C27H44O 384 ModelSEED 0 1 0 null 0 37.37 6.9092 25:18.36 25:-1.33 null null null O[C@H]1CC[C@]2([CH](C1)CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC=C(C)C)C)C)C PKEPPDGGTSZLBL-WIMCOPAWSA-N 10542 InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,10,19-21,23-25,28H,6,8-9,11-17H2,1-5H3/t19-,20?,21+,23-,24+,25+,26+,27-/m1/s1 C05104 cpd03037 MNXM941 7-Dehydrodesmosterol 7-Dehydrodesmosterol C27H42O 382 ModelSEED 0 1 0 null 0 51.93 6.8266 25:18.27 25:-1.37 null null null O[C@H]1CC[C@]2(C(=CC=C3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC=C(C)C)C)C)C1)C RUSSPKPUXDSHNC-DDPQNLDTSA-N HMDB03896 195655 27910;20788;2257 InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9-10,19,21,23-25,28H,6,8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1 C05107 CPD-8646 cpd03038 MNXM913 14-Demethyllanosterol 14-Demethyllanosterol C29H48O 412 ModelSEED 0 1 0 null 0 42.88 6.88913 23:19.55 23:-0.81 null null null CC(=CCC[C@H]([C@H]1CC[CH]2[C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C CHGIKSSZNBCNDW-QGBOJXOESA-N 194633;194704 18364;11921;19151;755 InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,20,22-23,25-26,30H,8,10-18H2,1-7H3/t20-,22-,23+,25+,26+,28-,29-/m1/s1 C05108 44-DIMETHYL-824-CHOLESTADIENOL cpd03039 MNXM4307 24,25-Dihydrolanosterol 24,25-Dihydrolanosterol C30H52O 428 ModelSEED 0 1 0 null 0 10.94 9.57169 27:19.55 27:-0.81 null null null CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C MBZYKEVPFYHDOH-BQNIITSRSA-N HMDB06839 28113;1303;19807 InChI=1S/C30H52O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h20-22,25-26,31H,9-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1 C05109 CPD-8606 cpd03040 MNXM4376 4alpha-Methylcholesta-8-en-3beta-ol 4alpha-Methylcholesta-8-en-3beta-ol C28H48O 400 ModelSEED 0 1 0 null 0 22.4 6.87441 24:18.96 24:-1.07 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC1=C2CC[CH]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C SCEZIHJVTBQOLS-YIJYGBTNSA-N HMDB62394 28432;1948;20488;87051 InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24,26,29H,7-17H2,1-6H3/t19-,20+,22-,23+,24+,26+,27-,28+/m1/s1 C05110 CPD-4184 cpd03041 MNXM114318 Methostenol Methostenol C28H48O 400 ModelSEED 0 1 0 null 0 13.58 6.86155 24:18.96 24:-1.07 null null null CC(CCC[CH]([CH]1CC[CH]2[C@]1(C)CC[CH]1C2=CC[CH]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C LMYZQUNLYGJIHI-CEYCLBAKSA-N 6836 InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3/t19?,20-,22?,23?,24?,25?,26-,27+,28-/m0/s1 C05111 cpd03042 MNXM2714 Porphyrin Porphyrin C20H14N4 310 ModelSEED 0 1 0 null 0 10000000 10000000 20:15.27;3:14.67 15:4.63;8:5.23 null null null C1=C/C/2=C/c3ccc([nH]3)/C=c/3\[nH]/c(=C\C4=N/C(=C\C1=N2)/C=C4)/cc3 RKCAIXNGYQCCAL-CEVVSZFKSA-N 1369027;1369066 8337 InChI=1S/C20H14N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-12,21,24H/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12- C05113 CPD-12809 cpd03043 MNXM4337 3hc4coa 3-Hydroxybutanoyl-CoA C25H39N7O18P3S 850 ModelSEED -3 1 0 null 0 -820.63 3.56957 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null C[CH](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O QHHKKMYHDBRONY-RMNRSTNRSA-J 37050;1541;20068;78611 InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13?,14-,18-,19-,20+,24-/m1/s1 C05116 cpd03044 MNXM36332 3-Aminobutanoyl-CoA 3-Aminobutanoyl-CoA C25H41N8O17P3S 850 ModelSEED -2 1 0 null 0 -785.38 3.56383 26:2.01;23:1.46;30:2.62;22:6.72 54:9.56;9:-3.48;17:3.94;8:-9.18 null null null O=C(NCCSC(=O)C[CH]([NH3+])C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O CCSDHAPTHIKZLY-RMNRSTNRSA-K 133901;28317;1453;19964 InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-3/t13?,14-,18-,19-,20+,24-/m1/s1 C05117 cpd03045 MNXM9096 2mbutdhla S-(2-Methylbutanoyl)-dihydrolipoamide C13H25NO2S2 291 ModelSEED 0 1 0 null 0 -58.134 1.42896 17:16.51;9:10.06 9:-9.68;7:-6.09;17:-0.88 null null null CC[CH](C(=O)SCC[CH](CCCCC(=O)N)S)C UFNCWFSSEGPJNL-UHFFFAOYSA-N HMDB06869 28692;22012;8929 InChI=1S/C13H25NO2S2/c1-3-10(2)13(16)18-9-8-11(17)6-4-5-7-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15) C05118 2mbdhl;HC01376 CPD-941 cpd03046 MNXM5589 3mbutdhla S-(3-Methylbutanoyl)-dihydrolipoamide C13H25NO2S2 291 ModelSEED 0 1 0 null 0 -58.134 1.42896 17:16.51;12:10.06 12:-9.68;5:-6.06;17:-0.88 null null null S[CH](CCSC(=O)CC(C)C)CCCCC(=O)N KMUSXGCRMMQDBP-UHFFFAOYSA-N HMDB06867 27462;22014;8931 InChI=1S/C13H25NO2S2/c1-10(2)9-13(16)18-8-7-11(17)5-3-4-6-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15) C05119 3mbdhl;HC01377 cpd03047 MNXM2288 TCA Taurocholate C26H44NO7S 514 ModelSEED -1 1 0 null 0 -235.603 7.1783 26:18.3;33:-1.02;28:15.4 26:-1.57;28:-0.52;10:-0.58;19:-0.09 null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([CH]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCS(=O)(=O)[O-])C)C)O)C WBWWGRHZICKQGZ-HZAMXZRMSA-M HMDB00036 193404 28865;26854;3672;45901;9408;36257 InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 C05122 tchola CPD-3743 cpd03048 MNXM1630 istnt Isethionate C2H5O4S 125 ModelSEED -1 1 0 null 0 -162.012 0.768373 3:-1.44;7:15.22 7:-2.79 null null null OCCS(=O)(=O)[O-] SUMDYPCJJOFFON-UHFFFAOYSA-M HMDB03903 1157;61904 InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)/p-1 C05123 isetac;istnt CPD-3745 cpd03049 MNXM1705 2-Hydroxyethyl-ThPP 2-Hydroxyethyl-ThPP C14H21N4O8P2S 467 ModelSEED -1 1 0 null 0 -405.15 2.80841 28:7.13;11:12.83;24:2.52;27:1.73 5:-9.31;11:-3.75;16:-2.15;18:5.52 null null null Cc1ncc(c(n1)N)C[n+]1c(C)c(sc1[CH](O)C)CCOP(=O)(OP(=O)(O)[O-])[O-] RRUVJGASJONMDY-UHFFFAOYSA-L HMDB03904 58939;978 InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p-2 C05125 2ahethmpp 2-ALPHA-HYDROXYETHYL-THPP cpd03050 MNXM50976 Dimethyl citraconate Dimethyl citraconate C7H10O4 158 ModelSEED 0 1 0 null 0 -136.15 1.12404 2:18.86 7:-7.85;9:-6.56 null null null COC(=O)/C=C(/C(=O)OC)\C WQEXBUQDXKPVHR-SNAWJCMRSA-N 4607 InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3/b5-4+ C05126 DIMETHYL-CITRACONATE cpd03051 MNXM2840 3-Methylhistamine 3-Methylhistamine C6H12N3 126 ModelSEED 1 1 0 null 0 46.28 1.17404 9:9.57;3:6.08 null null null Cn1cc(nc1)CC[NH3+] FHQDWPCFSJMNCT-UHFFFAOYSA-O HMDB00898;HMDB00976;HMDB01861;HMDB61685;HMDB62574 175991 29009;12679;21768;7317;58600 InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3/p+1 C05127 mhista N-METHYL-HISTAMINE cpd03052 MNXM1745 imzacd Imidazole acetaldehyde C5H6N2O 110 ModelSEED 0 1 0 null 0 8.24 1.11093 2:17.47;6:12.87 4:6.43;8:-7.48 null null null C(c1c[nH]cn1)C=O MQSRGWNVEZRLDK-UHFFFAOYSA-N HMDB03905;HMDB06237 5696128 27398;24775;5874 InChI=1S/C5H6N2O/c8-2-1-5-3-6-4-7-5/h2-4H,1H2,(H,6,7) C05130 im4act;imzacd IMIDAZOLE_ACETALDEHYDE cpd03053 MNXM57188 (1-Ribosylimidazole)-4-acetate (1-Ribosylimidazole)-4-acetate C10H13N2O6 257 ModelSEED -1 1 0 null 0 -168.66 1.74453 13:14.16;15:14.95;17:3.4;9:12.87 13:-3.51;9:-3.66;15:-2.9;11:6.16;3:-4.29 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(c1)CC(=O)[O-] AHPWEWASPTZMEK-PEBGCTIMSA-M HMDB02331 141 InChI=1S/C10H14N2O6/c13-3-6-8(16)9(17)10(18-6)12-2-5(11-4-12)1-7(14)15/h2,4,6,8-10,13,16-17H,1,3H2,(H,14,15)/p-1/t6-,8-,9-,10-/m1/s1 C05131 cpd03054 MNXM35120 2-Hydroxy-3-[4-imidazolyl]-propanoate 2-Hydroxy-3-[4-imidazolyl]-propanoate C6H7N2O3 155 ModelSEED -1 1 0 null 0 -80.88 1.122 9:14.13;6:13.04;10:3.38 4:6.53;9:-3.78 null null null null cpd03055 MNXM722986 Imidazolone acetate Imidazolone acetate C5H5N2O3 141 ModelSEED -1 1 0 null 0 -87.93 0.920873 1:3.22;9:4.16 5:-0.04 null null null [O-]C(=O)Cc1[nH+]c[nH]c1[O-] HSZJBFGOEAJYFT-UHFFFAOYSA-M InChI=1S/C5H6N2O3/c8-4(9)1-3-5(10)7-2-6-3/h2-3H,1H2,(H,8,9)(H,6,7,10)/p-1 cpd03056 MNXM12367 4-(beta-Acetylaminoethyl)imidazole 4-(beta-Acetylaminoethyl)imidazole C7H11N3O 153 ModelSEED 0 1 0 null 0 4.41 1.2888 8:15.6;6:13.1 4:6.55;8:-0.55 null null null CC(=O)NCCc1c[nH]cn1 XJWPISBUKWZALE-UHFFFAOYSA-N HMDB13253 28483;1775;20295;40586 InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) C05135 cpd03057 MNXM54799 GDP-3,6-dideoxy-D-galactose GDP-3,6-dideoxy-D-galactose C16H23N5O14P2 571 ModelSEED -2 1 0 null 0 -597.01 3.55458 23:2.36;12:10.16;33:13.64;27:1.66;19:14.37;17:12.81 7:3.01;19:-3.51;33:-3.39;17:-3.66;12:-4.25;4:-1.18 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@@H]2O[C@H](C)[C@@H](C[C@H]2O)O)[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O GRUFZTGABLSDFG-GMUPKBRASA-L 28439;21152;5213 InChI=1S/C16H25N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-8,10-11,14-15,22-25H,2-3H2,1H3,(H,27,28)(H,29,30)(H3,17,19,20,26)/p-2/t5-,6-,7-,8-,10-,11-,14-,15?/m1/s1 C05136 cpd03058 MNXM531 17alpha-Hydroxypregnenolone 17alpha-Hydroxypregnenolone C21H32O3 332 ModelSEED 0 1 0 null 0 -59.72 6.88443 18:12.84;24:18.2;21:17.6 18:-3.74;24:-1.4;22:-7.96 null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([CH]3CC[C@]2(O)C(=O)C)C)C1)C JERGUCIJOXJXHF-TVWVXWENSA-N HMDB00363 193124 28750;19172;789 InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1 C05138 CPD66-23 cpd03059 MNXM2595 16alpha-Hydroxydehydroepiandrosterone 16alpha-Hydroxydehydroepiandrosterone C19H28O3 304 ModelSEED 0 1 0 null 0 -63.28 6.81449 22:18.2;20:13.58 22:-1.4;19:-8.07;20:-3.42 null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H](C2=O)O)C)C1)C QQIVKFZWLZJXJT-DNKQKWOHSA-N HMDB00352 27771;19163;775 InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-16,20-21H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,18-,19-/m0/s1 C05139 cpd03060 MNXM5426 4-Androsten-16alpha-ol-3,17-dione 4-Androsten-16alpha-ol-3,17-dione C19H26O3 302 ModelSEED 0 1 0 null 0 -58.27 6.82371 20:13.58 19:-8.07;20:-3.42;22:-4.82 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H](C2=O)O)C)C SSBCZTXGVMMZOT-NBBHSKLNSA-N HMDB06774 27582;19162;774 InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h9,13-16,21H,3-8,10H2,1-2H3/t13-,14+,15+,16-,18+,19+/m1/s1 C05140 CPD-15604 cpd03061 MNXM2673 Estriol Estriol C18H24O3 288 ModelSEED 0 1 0 null 0 -63.38 4.27344 15:15.2;14:13.74;21:10.33 15:-3.09;14:-3.29;21:-5.45 null null null Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C PROQIPRRNZUXQM-ZXXIGWHRSA-N HMDB00153 27974;23969;42467;4869 InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1 C05141 estriol ESTRIOL cpd03062 MNXM3012 Dhurrin Dhurrin C14H17NO7 311 ModelSEED 0 1 0 null 0 -193.28 5.24471 5:15.47;22:9.46;17:13.53;13:14.5;8:12.65;18:14.97 8:-3.74;13:-3.51;3:-3.98;17:-3.49;22:-5.96;18:-2.9 null null null OC[C@H]1O[C@@H](O[C@@H](c2ccc(cc2)O)C#N)[C@@H]([C@H]([C@@H]1O)O)O NVLTYOJHPBMILU-YOVYLDAJSA-N HMDB60471 27826;11051;18760;407;4475 InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1 C05143 CPD-1042 cpd03063 MNXM9987 3-Aminoisobutanoate 3-Aminoisobutanoate C4H9NO2 103 ModelSEED 0 1 0 null 0 -86.3 0.306163 5:4.17 7:10.32 null null null [O-]C(=O)[CH](C[NH3+])C QCHPKSFMDHPSNR-UHFFFAOYSA-N HMDB03911;HMDB00485 27389;18712;19959;359;49096 InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7) C05145 cpd03064 MNXM11836 Hydantoin Hydantoin C3H4N2O2 100 ModelSEED 0 1 0 null 0 -73.26 1.42077 6:18.54;3:15.87;2:9.38 6:-2.47;2:-5.73 null null null OC1=NC(=O)[CH-]N1 WJRBRSLFGCUECM-UHFFFAOYSA-N 27612;24625;5773 InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7) C05146 HYDANTOIN cpd03065 MNXM4849 trans-L-3-Hydroxyproline trans-L-3-Hydroxyproline C5H8NO3 130 ModelSEED -1 1 0 null 0 -102.38 0.861325 6:14.7;7:1.61 4:10.62;6:-3.02 null null null O[C@H]1CC[NH2+][C@@H]1C(=O)[O-] BJBUEDPLEOHJGE-IMJSIDKUSA-N HMDB59659 16889;10730;12868;27055;27067;43308;57938 InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1 C05147 CPD-664 cpd03066 MNXM48846 Debromoaplysiatoxin Debromoaplysiatoxin C32H48O10 592 ModelSEED 0 1 0 null 0 10000000 10000000 14:11.73;42:9.36;35:14.62;13:19.76 4:-3.96;2:-6.28;35:-2.96;42:-5.97;14:-4.23;33:-2.87 null null null CO[CH](c1cccc(c1)O)CC[CH]([CH]1O[C@]23C[CH]([C@H]1C)OC(=O)C[CH](OC(=O)C[C@](O2)(O)[C@H](CC3(C)C)C)[CH](O)C)C REAZZDPREXHWNV-BUNNSNHRSA-N 4344 InChI=1S/C32H48O10/c1-18(11-12-24(38-7)22-9-8-10-23(34)13-22)29-20(3)26-16-32(41-29)30(5,6)15-19(2)31(37,42-32)17-28(36)39-25(21(4)33)14-27(35)40-26/h8-10,13,18-21,24-26,29,33-34,37H,11-12,14-17H2,1-7H3/t18-,19+,20-,21+,24-,25+,26?,29+,31-,32-/m0/s1 C05148 cpd03067 MNXM44865 Bryostatins Bryostatins C47H68O17 904 ModelSEED 0 1 0 null 0 -432.67 6.36959 51:11.73;5:10.84;48:15.2;33:14.49 3:-4.34;51:-4.26;50:-3.78;27:-3.03;33:-2.96;48:-2.77 null null null CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)/C[C@@H]2O[C@@]1(O)C(C)(C)/C=C/[C@@H]1O[C@@H](C/C(=C/C(=O)OC)/C1)C[C@]1(O)O[C@H](C[C@H](CC(=O)O[CH](C2)[C@H](O)C)O)C[C@@H](C1(C)C)OC(=O)C MJQUEDHRCUIRLF-TVIXENOKSA-N 88353 InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1 C05149 cpd03068 MNXM75065 Phorbol 12-myristate 13-acetate Phorbol 12-myristate 13-acetate C36H56O8 616 ModelSEED 0 1 0 null 0 -236.71 9.72335 27:15.13;18:13.99;25:12.79 18:-3.27;32:-7.36;16:-6.79;25:-3.75;27:-2.76;28:-5.97 null null null CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)C)C3(C)C)C=C(C[C@]1([C@H]2C=C(C1=O)C)O)CO PHEDXBVPIONUQT-RGYGYFBISA-N 37537;745;746 InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1 C05151 CPD-19636 cpd03069 MNXM489394 7-Hydroxy-(S)-usnate 7-Hydroxy-(S)-usnate C18H15O7 343 ModelSEED -1 1 0 null 0 -178.15 3.96757 23:8.73;10:4.05;24:16.48;14:6.79 23:-6.69;20:-7.14;14:-7.49;22:-8.26 null null null CC(=O)C1=C([O-])C2(C(=CC1=O)Oc1c2c(O)c(C)c(c1C(=O)C)O)C QNPBMERIBMEBQY-UHFFFAOYSA-N 2264 InChI=1S/C18H15O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,22-23H,1-4H3/q-1 cpd03070 MNXM4387 5-Amino-4-chloro-2-(2-hydroxymuconoyl)-3(2H)-pyridazinone 5-Amino-4-chloro-2-(2-hydroxymuconoyl)-3(2H)-pyridazinone C10H6ClN3O5 283 ModelSEED -2 1 0 null 0 -96.57 2.14927 13:5.58;18:3.86 4:-5.56;14:-1.33;13:-7.02 null null null [O-]C(=O)C(=O)/C=C/CC(=O)n1ncc(c(c1=O)Cl)N RXGRVLKXOCEHND-HTNNJDHISA-L 17881;12106;2028;20542;58308 InChI=1S/C10H8ClN3O5/c11-8-5(12)4-13-14(10(8)19)9(18)6(15)2-1-3-7(16)17/h1-4,15H,12H2,(H,16,17)/p-2/b3-1+,6-2- C05155 5-AMINO-4-CHLORO-2-2-HYDROXYMUCONOYL-3 cpd03071 MNXM3104 beta-D-Glucosyl-2-coumarate beta-D-Glucosyl-2-coumarate C15H17O8 325 ModelSEED -1 1 0 null 0 -230.23 1.89801 10:3.7;20:15.2;23:13.53;22:12.65;21:14.6 22:-3.74;21:-3.51;23:-3.49;12:-8.51;14:-4.11;20:-2.9 null null null OC[C@H]1O[C@@H](Oc2ccccc2/C=C/C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O GVRIYIMNJGULCZ-ZMKUSUEASA-M 17531;10736;12877;27071;58181 InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-5+/t10-,12-,13+,14-,15-/m1/s1 C05158 CPD-459 cpd03072 MNXM5021 6-(2,6-Bis[N-acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D- mannosyl-R 6-(2,6-Bis[N-acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D- mannosyl-R C28H47N2O21R 748 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OC[C@H]3O[C@@H](O*)[C@H]([C@H]([C@@H]3O)O)O)[C@H]([C@H]([C@@H]2O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C 17651;12186;2157 C05159 cpd03073 MNXM2465 2,5-Diaminohexanoate 2,5-Diaminohexanoate C6H15N2O2 147 ModelSEED 1 1 0 null 0 -85.85 0.549852 6:2.74 10:10.48;4:9.47 null null null [O-]C(=O)[CH]([NH3+])CC[CH]([NH3+])C CEVCRLBFUJAKOG-UHFFFAOYSA-O 16926;11447;19369;928;57950 InChI=1S/C6H14N2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1 C05161 CPD-1066 cpd03074 MNXM59420 L-Gulono-1,5-lactone L-Gulono-1,5-lactone C6H10O6 178 ModelSEED 0 1 0 null 0 -215.78 1.15083 6:14.24;9:13.52;12:15.64;10:12.03 10:-4.08;9:-3.37;12:-2.9;11:-7.45;6:-3.55 null null null null cpd03075 MNXM32940 O-Methyl-scyllo-inositol O-Methyl-scyllo-inositol C7H14O6 194 ModelSEED 0 1 0 null 0 -205.31 1.50162 6:13.32;8:12.71;12:15.48;13:14.73;11:13.97 8:-3.5;6:-3.5;11:-3.49;13:-3.49;12:-3.49;4:-2.94 null null null CO[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O DSCFFEYYQKSRSV-VQPJZGIOSA-N InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5+,6-,7- C05163 CPD-8063 cpd03076 MNXM1980 2-Amino-5-oxo-cyclohex-1-enecarboxy-CoA 2-Amino-5-oxo-cyclohex-1-enecarboxy-CoA C28H40N8O18P3S 901 ModelSEED -3 1 0 null 0 -778.85 3.8081 30:2.61;26:2.01;23:1.46;22:6.72 17:3.81;55:4.51;9:-3.48;8:-9.18 null null null O=C(NCCSC(=O)C1=C(N)CCC(=O)C1)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O CNGNJOBQFRZLRY-TYHXJLICSA-J 18206;1009;11516;19464;58410 InChI=1S/C28H43N8O18P3S/c1-28(2,22(40)25(41)32-6-5-18(38)31-7-8-58-27(42)15-9-14(37)3-4-16(15)29)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)36-13-35-19-23(30)33-12-34-24(19)36/h12-13,17,20-22,26,39-40H,3-11,29H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,20-,21-,22+,26-/m1/s1 C05165 2-AMINO-5-OXOCYCLOHEX-1-ENECARBOXYL-COA cpd03077 MNXM42008 alpha-Amino acid alpha-Amino acid C2H3NO2R 74 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]([NH3+])* 33558;33704;10208;13779;22442;2642;78608;83409 C05167 Alpha-Amino-Acids cpd03078 MNXM1339 selnp Selenophosphate H2O3PSe 159 ModelSEED -1 1 0 null 0 10000000 10000000 4:6.05;3:5.72;2:9.46 null null null [O-]P(=O)([SeH])O JRPHGDYSKGJTKZ-UHFFFAOYSA-K HMDB03840;HMDB06407 5357690 16144;15078;9101;29269;58618;64331 InChI=1S/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)/p-3 C05172 selnp SEPO3 cpd03079 MNXM1968 (S)-Cheilanthifoline (S)-Cheilanthifoline C19H19NO4 325 ModelSEED 0 1 0 null 0 -36.41 4.55734 16:10.12 19:-6.95;16:-5.08;23:-7.75;3:5.23;21:-9.91 null null null COc1cc2CCN3[C@H](c2cc1O)Cc1c(C3)c2OCOc2cc1 FVXCQULKSPVRPK-HNNXBMFYSA-N 16233;11061;18774;414 InChI=1S/C19H19NO4/c1-22-18-7-12-4-5-20-9-14-11(2-3-17-19(14)24-10-23-17)6-15(20)13(12)8-16(18)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/t15-/m0/s1 C05174 S-CHEILANTHIFOLINE cpd03080 MNXM2760 Stylopine Stylopine C19H17NO4 323 ModelSEED 0 1 0 null 0 -38.44 6.39798 16:-7.87;23:-7.28;22:-9.47;3:5.43 null null null C1Oc2c(O1)cc1c(c2)CCN2[C@H]1Cc1ccc3c(c1C2)OCO3 UXYJCYXWJGAKQY-HNNXBMFYSA-N 18285;11073;18802;2153 InChI=1S/C19H17NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,6-7,15H,3-5,8-10H2/t15-/m0/s1 C05175 S-STYLOPINE cpd03081 MNXM934 (S)-N-Methylcoclaurine (S)-N-Methylcoclaurine C18H21NO3 299 ModelSEED 0 1 0 null 0 -7.66 2.17343 22:10.48;14:9.87 17:-6.65;6:8.1;14:-5.08;22:-5.45 null null null COc1cc2CC[NH+]([C@H](c2cc1O)Cc1ccc(cc1)O)C BOKVLBSSPUTWLV-INIZCTEOSA-O HMDB60319 17041;11056;11057;18768;430;57993 InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m0/s1 C05176 S-N-METHYLCOCLAURINE cpd03082 MNXM3218 Berbamunine Berbamunine C36H40N2O6 596 ModelSEED 0 1 0 null 0 5 4.56268 14:9.86;24:8.85;42:10.43 17:-6.34;6:7.69;42:-5.08;14:-5.08;33:8.23;24:-6.3 null null null COc1cc2CC[NH+]([C@H](c2cc1O)Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]1[NH+](C)CCc2c1cc(O)c(c2)OC)C FDABVSXGAMFQQH-XZWHSSHBSA-P 16777;13892;22752;3064;57894 InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/p+2/t29-,30+/m0/s1 C05177 BERBAMUNINE cpd03083 MNXM1699 (R)-Reticuline (R)-Reticuline C19H23NO4 329 ModelSEED 0 1 0 null 0 -32.49 2.43772 22:9.77;14:10.37 6:8.02;17:-6.92;23:-6.31;14:-5.08;22:-5.1 null null null COc1ccc(cc1O)C[C@H]1[NH+](C)CCc2c1cc(O)c(c2)OC BHLYRWXGMIUIHG-OAHLLOKOSA-O 17428;11012;18707;354;58144 InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/t15-/m1/s1 C05178 R-RETICULINE cpd03084 MNXM2280 Salutaridine Salutaridine C19H21NO4 327 ModelSEED 0 1 0 null 0 10000000 10000000 15:9.73;9:17.78 16:7.31;20:-6.41;15:-5.17;18:-7.05 null null null COC1=C[C@@]23CC[NH+]([C@@H](C2=CC1=O)Cc1c3c(O)c(cc1)OC)C GVTRUVGBZQJVTF-YJYMSZOUSA-O 17225;15062;26598;9015;58061 InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/p+1/t13-,19+/m1/s1 C05179 SALUTARIDINE cpd03085 MNXM3345 Protopine Protopine C20H19NO5 353 ModelSEED 0 1 0 null 0 10000000 10000000 7:15.69 9:4.95;17:-7.62;24:-7.09;11:-8.14;6:-9.46 null null null CN1CCc2cc3OCOc3cc2C(=O)Cc2c(C1)c1OCOc1cc2 GPTFURBXHJWNHR-UHFFFAOYSA-N HMDB03920 16415;14958;26356;8591 InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3 C05189 PROTOPINE cpd03086 MNXM2955 6-Hydroxyprotopine 6-Hydroxyprotopine C20H19NO6 369 ModelSEED 0 1 0 null 0 10000000 10000000 19:13.52;7:15.7 9:3.59;11:-8.15;19:-3.44;6:-9.47;17:-7.63;25:-7.1 null null null CN1Cc2c(ccc3c2OCO3)CC(=O)c2c(C[CH]1O)cc1OCOc1c2 QRZCXUNTBXMAPR-UHFFFAOYSA-N 17104;12220;20732;2201 InChI=1S/C20H19NO6/c1-21-8-14-11(2-3-16-20(14)27-10-24-16)4-15(22)13-7-18-17(25-9-26-18)5-12(13)6-19(21)23/h2-3,5,7,19,23H,4,6,8-10H2,1H3 C05190 6-HYDROXYPROTOPINE cpd03087 MNXM1821 Dihydrosanguinarine Dihydrosanguinarine C20H15NO4 333 ModelSEED 0 1 0 null 0 -34.719 6.45781 8:2.23;25:-9.64;19:-7.96;23:-7.35 null null null CN1Cc2c3OCOc3ccc2c2c1c1cc3OCOc3cc1cc2 CIUHLXZTZWTVFL-UHFFFAOYSA-N 17209;14161;23766;4584 InChI=1S/C20H15NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-7H,8-10H2,1H3 C05191 DIHYDROSANGUINARINE cpd03088 MNXM2312 12-Hydroxychelirubine 12-Hydroxychelirubine C21H17NO6 379 ModelSEED 0 1 0 null 0 -99.029 6.47378 28:9.72 12:-6.88;8:3.07;27:-9.64;21:-8.1;28:-6.45;25:-7.52 null null null COc1cc2OCOc2c2c1c1cc(O)c3c(c1N(C2)C)cc1c(c3)OCO1 LEHAJESKGINQOW-UHFFFAOYSA-N 15716;11317;19139;741 InChI=1S/C21H17NO6/c1-22-7-13-19(17(24-2)6-18-21(13)28-9-27-18)12-3-14(23)10-4-15-16(26-8-25-15)5-11(10)20(12)22/h3-6,23H,7-9H2,1-2H3 C05193 12-HYDROXYDIHYDROCHELIRUBINE cpd03089 MNXM1555 Dihydrochelirubine Dihydrochelirubine C21H17NO5 363 ModelSEED 0 1 0 null 0 -59.549 6.46386 12:-6.88;8:1.87;25:-8.09;27:-9.64;21:-7.51 null null null COc1cc2OCOc2c2c1c1ccc3c(c1N(C2)C)cc1c(c3)OCO1 JPXUJRDPZQUCNV-UHFFFAOYSA-N 17789;14145;23734;4557 InChI=1S/C21H17NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-7H,8-10H2,1-2H3 C05194 DIHYDROCHELIRUBINE cpd03090 MNXM1307 3-Hydroxybenzoyl-CoA 3-Hydroxybenzoyl-CoA C28H37N7O18P3S 884 ModelSEED -3 1 0 null 0 -791.61 3.64474 26:2.01;23:1.46;57:9.31;30:2.62;22:6.72 9:-3.48;17:3.94;8:-9.18;57:-5.5 null null null O=C(NCCSC(=O)c1cccc(c1)O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O JTBCMZVWWNFUFR-TYHXJLICSA-J 15484;11829;1539;20065;57342 InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-5,10,13-14,17,20-22,26,36,38-39H,6-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1 C05195 CPD-264 cpd03091 MNXM316 dad-5 5'-Deoxyadenosine C10H13N5O3 251 ModelSEED 0 1 0 null 0 -9.12 3.02986 17:14.3;13:12.89 6:-9.66;8:-4.69;9:-3.39;13:-3.66;17:-3.49;15:3.92 null null null C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N XGYIMTFOTBMPFP-KQYNXXCUSA-N HMDB01983 1130791;947703 17319;12061;1960;20493;40099 InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 C05198 dad_5 CH33ADO cpd03092 MNXM2783 3dh5hpb 3-Hexaprenyl-4,5-dihydroxybenzoate C37H53O4 561 ModelSEED -1 1 0 null 0 33.28 3.31562 36:8.77;40:4.13;39:12.41 39:-6.35;36:-6.44 null null null C/C(=C\CC/C(=C/CC/C(=C/Cc1cc(cc(c1O)O)C(=O)[O-])/C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C VEPICJBQCOUQPI-IRVXXIIISA-M HMDB01063 2162278 18081;11798;1509;20027;58373 InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/p-1/b28-15+,29-17+,30-19+,31-21+,32-23+ C05200 3dh5hpb 3-HEXAPRENYL-45-DIHYDROXYBENZOATE cpd03093 MNXM4228 (R,S)-Tetrahydrobenzylisoquinoline (R,S)-Tetrahydrobenzylisoquinoline C16H17N 223 ModelSEED 0 1 0 null 0 83.86 1.94589 4:9.54 null null null c1ccc(cc1)C[CH]1[NH2+]CCc2c1cccc2 YRYCIFUZSUMAAY-UHFFFAOYSA-O HMDB04087 16804;11019;18716;28730;363;364;57902 InChI=1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2/p+1 C05201 RS-TETRAHYDROBENZYLISOQUINOLINE cpd03094 MNXM1452 (S)-3'-Hydroxy-N-methylcoclaurine (S)-3'-Hydroxy-N-methylcoclaurine C18H21NO4 315 ModelSEED 0 1 0 null 0 -47.14 2.33732 22:8.9;14:10.15;23:12.71 22:-6.29;23:-6.26;17:-6.64;14:-5.08;6:7.95 null null null COc1cc2CC[NH+]([C@H](c2cc1O)Cc1ccc(c(c1)O)O)C DAUPWJBRVZCBQB-AWEZNQCLSA-O HMDB06921 17079;11040;11678;1344;19850;58010 InChI=1S/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/p+1/t14-/m0/s1 C05202 3-HYDROXY-N-METHYL-S-COCLAURINE cpd03095 MNXM2340 6-O-Methylnorlaudanosoline 6-O-Methylnorlaudanosoline C17H19NO4 301 ModelSEED 0 1 0 null 0 -59.41 2.30863 21:8.5;22:12.71;13:10.21 8:9.22;21:-6.29;22:-6.26;14:-6.87;13:-5.08 null null null COc1cc2CC[NH2+][CH](c2cc1O)Cc1ccc(c(c1)O)O RHMGJTZOFARRHB-UHFFFAOYSA-O 15944;12198;2223;27460;18762;410;57578 InChI=1S/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3/p+1 C05203;C06517 6-O-METHYLNORLAUDANOSOLINE cpd03096 MNXM7109 (S)-Tetrahydroprotoberberine (S)-Tetrahydroprotoberberine C17H17N 235 ModelSEED 0 1 0 null 0 94.24 3.1589 3:7.3 null null null c1ccc2c(c1)C[C@@H]1[NH+](C2)CCc2c1cccc2 BRLDZKPJJNASGG-KRWDZBQOSA-O 50400;11055;18764;35612;411 InChI=1S/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2/p+1/t17-/m0/s1 C05204 S-781314-TETRAHYDROPROTOBERBERINE cpd03097 MNXM32925 1-Alkyl-2-arachidonyl-sn-glycero-3-phosphocholine 1-Alkyl-2-arachidonyl-sn-glycero-3-phosphocholine C28H49NO7PR 543 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[CH](COP(=O)(OCC[N+](C)(C)C)[O-])CO* 28894;19011;600;75223 C05208 1-ALKYL-2-ARACHIDONYL-SN-GLYCERO-3-PCHOL cpd03098 MNXM91832 1-Radyl-2-lyso-sn-glycero-3-phosphoethanolamine 1-Radyl-2-lyso-sn-glycero-3-phosphoethanolamine C5H12NO6PR 214 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *OC[CH](COP(=O)(OCC[NH3+])[O-])O C05209 cpd03099 MNXM150142 1-Alkyl-2-arachidonyl-sn-glycero-3-phosphoethanolamine 1-Alkyl-2-arachidonyl-sn-glycero-3-phosphoethanolamine C25H42NO7PR 500 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[CH](COP(=O)(OCC[NH3+])[O-])CO* 18382;11278;19012;601 C05210 1-ALKYL-2-ARACHIDONYL-SN-GLYCERO-3-PETH cpd03100 MNXM2301 Salutaridinol Salutaridinol C19H23NO4 329 ModelSEED 0 1 0 null 0 10000000 10000000 15:9.74;22:13.54 22:-3.44;18:-6.08;20:-6.75;15:-5.17;16:7.72 null null null COC1=C[C@@]23CC[NH+]([C@@H](C2=C[C@@H]1O)Cc1c3c(O)c(cc1)OC)C LLSADFZHWMEBHH-TYILLQQXSA-O 18373;15063;1994;26599;26600;58463 InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/p+1/t13-,14+,19+/m1/s1 C05220 SALUTARIDINOL cpd03101 MNXM12385 N-Carbamoyl-D-amino acid N-Carbamoyl-D-amino acid C3H4N2O3R 117 ModelSEED -1 1 0 null 0 10000000 10000000 null null null NC(=O)N[C@@H](C(=O)[O-])* 17255;12591;21685;7255;85602 C05226 N-Carbamoyl-D-Amino-Acids cpd03102 MNXM4773 Phaseollidin hydrate Phaseollidin hydrate C20H22O5 342 ModelSEED 0 1 0 null 0 -113.68 3.65155 20:9.72;19:8.99;25:15.38 4:-6.98;25:-2.63;19:-6.02;11:-6.26;20:-5.99 null null null Oc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1ccc(c2CCC(O)(C)C)O KSSHIKBOZWMDTR-KXBFYZLASA-N 17465;14775;25949;8045 InChI=1S/C20H22O5/c1-20(2,23)8-7-13-16(22)6-5-12-15-10-24-17-9-11(21)3-4-14(17)19(15)25-18(12)13/h3-6,9,15,19,21-23H,7-8,10H2,1-2H3/t15-,19-/m0/s1 C05229 PHASEOLLIDIN-HYDRATE cpd03103 MNXM3688 Phaseollidin Phaseollidin C20H20O4 324 ModelSEED 0 1 0 null 0 -52.42 3.65463 20:8.79;19:9.39 20:-6.05;19:-6.02;11:-6.28;4:-7.02 null null null CC(=CCc1c(O)ccc2c1O[C@@H]1[C@H]2COc2c1ccc(c2)O)C OFWYIUYVHYPQNX-JXFKEZNVSA-N HMDB33669 17556;14774;25948;8044 InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1 C05230 CPD-4885 cpd03104 MNXM4025 L-3-Aminobutyryl-CoA L-3-Aminobutyryl-CoA C25H41N8O17P3S 850 ModelSEED -2 1 0 null 0 -785.38 3.56383 26:2.01;22:1.46;30:2.62;21:6.72 54:9.56;9:-3.48;17:3.94;8:-9.18 null null null O=C(NCCSC(=O)C[C@@H]([NH3+])C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O CCSDHAPTHIKZLY-VKBDFPRVSA-K HMDB12248 15512;13060;21209;6168;57366 InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-3/t13-,14+,18+,19+,20-,24+/m0/s1 C05231 CPD-672 cpd03105 MNXM1744 acetol Acetol C3H6O2 74 ModelSEED 0 1 0 null 0 -71.93 0.260511 3:17.93;5:14.08 4:-7.81;5:-3.2 null null null CC(=O)CO XLSMFKSTNGKWQX-UHFFFAOYSA-N HMDB06961 27957;24666;5796 InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3 C05235 acetol ACETOL cpd03106 MNXM41854 Aminoimidazole Aminoimidazole C3H6N3 84 ModelSEED 1 1 0 null 0 39.26 1.4365 3:13.84 5:8.36;4:0.49 null null null Nc1c[nH]cn1 HMDB03929 22512 C05239 cpd03107 MNXM6558 (R)-N-Methylcoclaurine (R)-N-Methylcoclaurine C18H21NO3 299 ModelSEED 0 1 0 null 0 -7.66 2.17343 22:10.48;14:9.87 17:-6.65;6:8.1;14:-5.08;22:-5.45 null null null COc1cc2CC[NH+]([C@@H](c2cc1O)Cc1ccc(cc1)O)C BOKVLBSSPUTWLV-MRXNPFEDSA-O 16387;10992;10993;18677;346;57755 InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m1/s1 C05243 R-N-METHYLCOCLAURINE cpd03108 MNXM2311 10-Hydroxydihydrosanguinarine 10-Hydroxydihydrosanguinarine C20H15NO5 349 ModelSEED 0 1 0 null 0 -74.199 6.44944 12:9.06 8:1.89;24:-7.36;12:-6.08;20:-7.97;26:-9.62 null null null Oc1cc2OCOc2c2c1c1ccc3c(c1N(C2)C)cc1c(c3)OCO1 UYMYPMGPARAZNU-UHFFFAOYSA-N 15878;11306;19115;704 InChI=1S/C20H15NO5/c1-21-7-13-18(14(22)6-17-20(13)26-9-25-17)11-3-2-10-4-15-16(24-8-23-15)5-12(10)19(11)21/h2-6,22H,7-9H2,1H3 C05247 10-HYDROXYDIHYDROSANGUINARINE cpd03109 MNXM34844 2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-Tri- hydroxypropyl)-5,6,7,8-tetrahydroxypterin 2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-Tri- hydroxypropyl)-5,6,7,8-tetrahydroxypterin C9H15N5O8 321 ModelSEED 0 1 0 null 0 -210.97 2.62971 16:12.33;15:11.05;9:10.41;19:13.39;12:14.72;21:14.2 6:2.26;19:-3.74;8:-3.21;9:-3.91;12:-3.2;21:-3.38 null null null OC[CH]([CH](C1(O)[CH](O)N(O)c2c(N1O)c(=O)[nH]c(n2)N)O)O XWORXFNMQCQKKK-UHFFFAOYSA-O HMDB12143 InChI=1S/C9H15N5O8/c10-8-11-5-3(6(18)12-8)14(22)9(20,7(19)13(5)21)4(17)2(16)1-15/h2,4,7,15-17,19-22H,1H2,(H3,10,11,12,18)/p+1 C05252 2-AMINO-4-OXO-4-ALPHA-HYDROXY- cpd03110 MNXM38488 2-Amino-4-oxo-6-(1',2',3'-trihydroxypropyl)-diquinoid-7,8- dihydroxypterin 2-Amino-4-oxo-6-(1',2',3'-trihydroxypropyl)-diquinoid-7,8- dihydroxypterin C9H15N5O6 289 ModelSEED 0 1 0 null 0 -146.22 2.49097 11:10.79;8:12.39;20:15.85;19:14.87;14:13.44;17:14.32 8:-3.34;6:3.39;17:-3.37;11:-3.19;19:-3.35;20:-2.9 null null null Nc1nc2N(O)[CH](O)[CH](Nc2c(=O)[nH]1)[CH]([CH](CO)O)O HMDB12144 28174;1005;19459 C05253 2-AMINO-4-OXO-6-123-TRIHYDROXYPROP cpd03111 MNXM34849 2-Amino-4-oxo-6-(erythro-1',2',3'-trihydroxypropyl)-7,8- dihydroxypteridine triphosphate 2-Amino-4-oxo-6-(erythro-1',2',3'-trihydroxypropyl)-7,8- dihydroxypteridine triphosphate C9H13N5O15P3 524 ModelSEED -3 1 0 null 0 -769.87 2.55588 11:10.58;27:0.83;13:11.86;30:1.72;31:7.72;23:3.08 17:-3.62;4:2.36;11:-4.37;13:-4.18 null null null null 28210;1007;19461 cpd03112 MNXM14196 2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine 2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine C9H9N5O5 267 ModelSEED 0 1 0 null 0 -89.66 2.58254 10:18.68;8:11.37;11:14.71;14:10.47;18:16.16 3:-5.24;14:-4.21;11:-3.19;8:-4.38;6:1.96;15:-6.86 null null null NC1=NC(=O)C2=N[CH]([CH](N(C2=N1)O)O)C(=O)C(=O)C HMDB01410 InChI=1S/C9H8N5O5/c1-2(15)5(16)3-8(18)14(19)6-4(11-3)7(17)13-9(10)12-6/h8,18-19H,1H3,(H2,10,13,17)/q-1/CRV:4-1 2-AMINO-ETCETERA-DIHYDROXYPTERIDINE cpd03113 MNXM825 3hhdcoa (S)-3-Hydroxyhexadecanoyl-CoA C37H62N7O18P3S 1018 ModelSEED -4 1 0 null 0 -801.19 3.89192 39:2.01;35:1.46;43:2.62;51:12.78;36:6.72 22:-3.48;30:3.94;21:-9.18;51:-3.77 null null null CCCCCCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O DEHLMTDDPWDRDR-BCIKBWLNSA-J HMDB03932 77300 27402;18752;397;62613 InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/t25-,26+,30+,31+,32-,36+/m0/s1 C05258 3hhdcoa CPD0-2232 cpd03114 MNXM738 3ohdcoa 3-Oxopalmitoyl-CoA C37H60N7O18P3S 1016 ModelSEED -4 1 0 null 0 -793.17 3.90182 26:2.01;23:1.46;30:2.62;50:10.91;22:6.72 9:-3.48;17:3.94;8:-9.18 null null null CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O NQMPLXPCRJOSHL-BBECNAHFSA-J HMDB06402 77302 15491;11875;1647;20176;57349 InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/t26-,30-,31-,32+,36-/m1/s1 C05259 3ohdcoa 3-OXOPALMITOYL-COA cpd03115 MNXM767 3htdcoa (S)-3-Hydroxytetradecanoyl-CoA C35H58N7O18P3S 990 ModelSEED -4 1 0 null 0 -804.43 3.81994 37:2.01;33:1.46;41:2.62;49:12.78;34:6.72 20:-3.48;28:3.94;19:-9.18;49:-3.77 null null null CCCCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O OXBHKMHNDGRDCZ-STLSENOWSA-J HMDB03934 77276 27466;18754;400;62614 InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/t23-,24+,28+,29+,30-,34+/m0/s1 C05260 3htdcoa CPD0-2171 cpd03116 MNXM733 3hddcoa (S)-3-Hydroxydodecanoyl-CoA C33H54N7O18P3S 962 ModelSEED -4 1 0 null 0 -807.67 3.75481 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null CCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O IJFLXRCJWPKGKJ-LXIXEQKWSA-J HMDB03936;HMDB62260 77252 27668;18751;396;62558 InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/t21-,22+,26+,27+,28-,32+/m0/s1 C05262 3hddcoa CPD0-2107 cpd03117 MNXM705 3oddcoa 3-Oxododecanoyl-CoA C33H52N7O18P3S 960 ModelSEED -4 1 0 null 0 -799.65 3.76508 26:2.01;23:1.46;30:2.62;50:10.91;22:6.72 9:-3.48;17:3.94;8:-9.18 null null null CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O HQANBZHVWIDNQZ-GMHMEAMDSA-J HMDB03937;HMDB06350;HMDB62368 77253 27868;1636;20169;62615 InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/t22-,26-,27-,28+,32-/m1/s1 C05263 3oddcoa CPD0-2105 cpd03118 MNXM674 3hdccoa (S)-Hydroxydecanoyl-CoA C31H50N7O18P3S 934 ModelSEED -4 1 0 null 0 -810.91 3.69688 33:2.01;29:1.46;37:2.62;45:12.78;30:6.72 16:-3.48;24:3.94;15:-9.18;45:-3.77 null null null CCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O HIVSMYZAMUNFKZ-PNPVFPMQSA-J HMDB03938 77341 28325;18779;418;62616 InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t19-,20+,24+,25+,26-,30+/m0/s1 C05264 3hdcoa CPD0-2244 cpd03119 MNXM677 3odcoa 3-Oxodecanoyl-CoA C31H48N7O18P3S 932 ModelSEED -4 1 0 null 0 -802.89 3.7073 26:2.01;23:1.46;30:2.62;50:10.91;22:6.72 9:-3.48;17:3.94;8:-9.18 null null null CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O AZCVXMAPLHSIKY-HSJNEKGZSA-J HMDB03939;HMDB06349 77339 28528;1633;20166;62548 InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t20-,24-,25-,26+,30-/m1/s1 C05265 3odcoa CPD0-2123 cpd03120 MNXM766 3hocoa (S)-Hydroxyoctanoyl-CoA C29H46N7O18P3S 906 ModelSEED -4 1 0 null 0 -814.15 3.64649 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null CCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O ATVGTMKWKDUCMS-OTOYJEMWSA-J HMDB03940 77330 28632;18750;18781;27800;395;420;62617 InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,18+,22+,23+,24-,28+/m0/s1 C05266 3hocoa cpd03121 MNXM706 3oocoa 3-Oxooctanoyl-CoA C29H44N7O18P3S 904 ModelSEED -4 1 0 null 0 -806.13 3.65706 26:2.01;23:1.46;30:2.62;50:10.91;22:6.72 9:-3.48;17:3.94;8:-9.18 null null null CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O WPIVBCGRGVNDDT-CECATXLMSA-J 77328 28264;1645;20175;62619 InChI=1S/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t18-,22-,23-,24+,28-/m1/s1 C05267 3oocoa CPD0-2106 cpd03122 MNXM757 3hhcoa (S)-Hydroxyhexanoyl-CoA C27H42N7O18P3S 878 ModelSEED -4 1 0 null 0 -817.39 3.60396 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null CCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O VAAHKRMGOFIORX-IKTBLOROSA-J HMDB03942;HMDB62262 77322 28276;18780;419;62075 InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t15-,16+,20+,21+,22-,26+/m0/s1 C05268 3hhcoa OH-HEXANOYL-COA cpd03123 MNXM717 3ohcoa 3-Oxohexanoyl-CoA C27H40N7O18P3S 876 ModelSEED -4 1 0 null 0 -809.37 3.61465 26:2.01;22:1.46;30:2.62;50:10.91;21:6.72 9:-3.48;17:3.94;8:-9.18 null null null CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O NFOYYXQAVVYWKV-HDRQGHTBSA-J HMDB03943;HMDB62372 77320 27648;1641;20172;62418 InChI=1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t16-,20-,21-,22+,26-/m1/s1 C05269 3ohcoa K-HEXANOYL-COA cpd03124 MNXM553 hxcoa Hexanoyl-CoA C27H42N7O17P3S 862 ModelSEED -4 1 0 null 0 -779.35 3.60352 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O OEXFMSFODMQEPE-HDRQGHTBSA-J HMDB02845 77326 27540;24575;43306;5703;62620 InChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-4/t16-,20-,21-,22+,26-/m1/s1 C05270 HEXANOYL-COA cpd03125 MNXM753 hx2coa (2E)-Hexenoyl-CoA C27H40N7O17P3S 860 ModelSEED -4 1 0 null 0 -758.54 3.60551 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null CCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O OINXHIBNZUUIMR-IXUYQXAASA-J 77324 28706;10726;27076;62077 InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h6-7,14-16,20-22,26,37-38H,4-5,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-4/b7-6+/t16-,20-,21-,22+,26-/m1/s1 C05271 hx2coa CPD0-2121 cpd03126 MNXM581 hdd2coa (2E)-Hexadecenoyl-CoA C37H60N7O17P3S 1000 ModelSEED -4 1 0 null 0 -742.34 3.8735 28:2.01;24:1.46;32:2.62;40:12.78;25:6.72 11:-3.48;19:3.94;10:-9.18;40:-3.77 null null null CCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O JUPAQFRKPHPXLD-MSHHSVQMSA-J HMDB03945;HMDB06533 77284 28935;10728;27047;52381;61526 InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b17-16+/t26-,30-,31-,32+,36-/m1/s1 C05272 hdd2coa CPD0-2117 cpd03127 MNXM654 td2coa (2E)-Tetradecenoyl-CoA C35H56N7O17P3S 972 ModelSEED -4 1 0 null 0 -745.58 3.80524 38:2.01;33:1.46;42:2.62;50:12.78;34:6.72 21:-3.48;29:3.94;20:-9.18;50:-3.77 null null null CCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O MBCVYCOKMMMWLX-YYMFEJJQSA-J HMDB03946;HMDB13082 77273 27721;10734;27079;61405 InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h14-15,22-24,28-30,34,45-46H,4-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b15-14+/t24-,28-,29-,30+,34-/m1/s1 C05273 td2coa CPD-15568 cpd03128 MNXM486 dccoa Decanoyl-CoA C31H50N7O17P3S 918 ModelSEED -4 1 0 null 0 -772.87 3.70479 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O CNKJPHSEFDPYDB-HSJNEKGZSA-J 77308 28493;23575;4348;61430 InChI=1S/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/t20-,24-,25-,26+,30-/m1/s1 C05274 dccoa CPD-10267 cpd03129 MNXM580 dc2coa (2E)-Decenoyl-CoA C31H48N7O17P3S 916 ModelSEED -4 1 0 null 0 -752.06 3.69005 34:2.01;29:1.46;38:2.62;46:12.78;30:6.72 17:-3.48;25:3.94;16:-9.18;46:-3.77 null null null CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O MGNBGCRQQFMNBM-YJHHLLFWSA-J HMDB03948 77343 10723;61406 InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b11-10+/t20-,24-,25-,26+,30-/m1/s1 C05275 dc2coa T2-DECENOYL-COA cpd03130 MNXM784 oc2coa (2E)-Octenoyl-CoA C29H44N7O17P3S 888 ModelSEED -4 1 0 null 0 -755.3 3.6438 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O CPSDNAXXKWVYIY-NTLMCJQISA-J HMDB03949 6809800;77332 27537;10732;27078;62242 InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/b9-8+/t18-,22-,23-,24+,28-/m1/s1 C05276 oc2coa CPD0-2108 cpd03131 MNXM2039 trans,cis-Lauro-2,6-dienoyl-CoA trans,cis-Lauro-2,6-dienoyl-CoA C33H51N7O17P3S 942 ModelSEED -3 1 0 null 0 -726.46 3.78407 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null CCCCC/C=C\CC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O BNPQDIKRZDRREL-GQUYLXGASA-J HMDB11123;HMDB62630 77360 28387;10697;27030 InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h8-9,12-13,20-22,26-28,32,43-44H,4-7,10-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b9-8-,13-12+/t22-,26-,27-,28+,32-/m1/s1 C05279 cpd03132 MNXM2008 cis,cis-3,6-Dodecadienoyl-CoA cis,cis-3,6-Dodecadienoyl-CoA C33H51N7O17P3S 942 ModelSEED -3 1 0 null 0 -724.91 3.77645 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null CCCCC/C=C\C/C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O KEPSPLQXVPROMK-ASJCJLDXSA-J HMDB03952 77358 28002;10450;23257;78550 InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h8-9,11-12,20-22,26-28,32,43-44H,4-7,10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b9-8-,12-11-/t22-,26-,27-,28+,32-/m1/s1 C05280 cpd03133 MNXM521818 (5-L-Glutamyl)-L-glutamate (5-L-Glutamyl)-L-glutamate C6H8O4 144 ModelSEED -2 1 0 null 0 -161.53 0.33972 9:4.68;6:3.89 null null null O=C(N[C@H](C(=O)[O-])CCC(=O)[O-])CC[C@@H](C(=O)[O-])[NH3+] OWQDWQKWSLFFFR-WDSKDSINSA-L HMDB11737 133622;73705 InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/p-2/t5-,6-/m0/s1 C05282 cpd03134 MNXM156256 (5-L-Glutamyl)-L-glutamine (5-L-Glutamyl)-L-glutamine C7H11O3 143 ModelSEED -1 1 0 null 0 -110.48 0.382739 9:19.55;6:4.55 10:-7.27 null null null O=C(N[C@H](C(=O)[O-])CCC(=O)N)CC[C@@H](C(=O)[O-])[NH3+] JBFYFLXEJFQWMU-WDSKDSINSA-M HMDB11738 133625;73707;82964 InChI=1S/C10H17N3O6/c11-5(9(16)17)1-4-8(15)13-6(10(18)19)2-3-7(12)14/h5-6H,1-4,11H2,(H2,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t5-,6-/m0/s1 C05283 cpd03135 MNXM2593 4-Androsten-11beta-ol-3,17-dione 4-Androsten-11beta-ol-3,17-dione C19H26O3 302 ModelSEED 0 1 0 null 0 -58.27 6.82371 11:14.89;14:19.75;20:19.14 11:-2.85;21:-4.83;22:-7.48 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CCC2=O)C)C WSCUHXPGYUMQEX-KCZNZURUSA-N HMDB06773 27967;19132;736 InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1 C05284 C05284 cpd03136 MNXM5604 Adrenosterone Adrenosterone C19H24O3 300 ModelSEED 0 1 0 null 0 -51.71 6.85032 20:19.84;10:18.04 11:-7.87;22:-7.23;21:-4.87 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CCC2=O)C)C RZRPTBIGEANTGU-IRIMSJTPSA-N HMDB06772 2495 InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1 C05285 CPD-18926 cpd03137 MNXM90384 19-Hydroxyandrostenedione 19-Hydroxyandrostenedione C19H26O3 302 ModelSEED 0 1 0 null 0 -54.66 6.88503 16:19.45;22:19.18 18:-5.14;19:-7.48;22:-0.97 null null null OC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C XGUHPTGEXRHMQQ-BGJMDTOESA-N HMDB03955 27576;19178;796 InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-16,20H,2-9,11H2,1H3/t14-,15-,16-,18-,19+/m0/s1 C05290 CPD66-26 cpd03138 MNXM6970 7alpha-Hydroxytestosterone 7alpha-Hydroxytestosterone C19H28O3 304 ModelSEED 0 1 0 null 0 -64.83 6.81871 16:19.81;14:19.95;21:19.38 22:-5.15;21:-1.08;14:-0.44 null null null O=C1CC[C@]2(C(=C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)O)C RNCGWYKXAJCOLD-JUKXBMAYSA-N 2295;83026 InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15+,16-,17-,18-,19-/m0/s1 C05291 cpd03139 MNXM162327 5beta-Dihydrotestosterone 5beta-Dihydrotestosterone C19H30O2 290 ModelSEED 0 1 0 null 0 -42.82 7.18123 19:19.38 19:-0.88;21:-7.35 null null null O=C1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C NVKAWKQGWWIWPM-MISPCMORSA-N HMDB06770 2150;85278 InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14+,15+,16+,17+,18+,19+/m1/s1 C05293 17-BETA-HYDROXYANDROSTAN-3-ONE cpd03140 MNXM2767 19-Hydroxytestosterone 19-Hydroxytestosterone C19H28O3 304 ModelSEED 0 1 0 null 0 -61.22 6.87329 11:19.18;10:19.62;22:19.38 18:-5.14;22:-0.62;11:-1.23 null null null OC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C YLTCTXBDDHSLCS-KOUJMVCDSA-N HMDB06769;HMDB60089 798 InChI=1S/C19H28O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-17,20,22H,2-9,11H2,1H3/t14-,15-,16-,17-,18-,19+/m0/s1 C05294 19-HYDROXYTESTOSTERONE cpd03141 MNXM6138 7alpha-Hydroxyandrostenedione 7alpha-Hydroxyandrostenedione C19H26O3 302 ModelSEED 0 1 0 null 0 -58.27 6.82371 16:19.57 22:-5.14;14:-0.61;21:-7.48 null null null O=C1CC[C@]2(C(=C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)O)C LFWLQMQUJQUZBD-TYHLISGHSA-N HMDB06771 27768;20799;2291 InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15+,17-,18-,19-/m0/s1 C05296 cpd03142 MNXM3163 19-Oxoandrostendione 19-Oxoandrostendione C19H24O3 300 ModelSEED 0 1 0 null 0 -45.18 6.88527 1:19.22 19:-7.71;18:-5.3;22:-7.1 null null null O=C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C XRCFMDPVHKVRDJ-BGJMDTOESA-N HMDB06768 799 InChI=1S/C19H24O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-16H,2-9H2,1H3/t14-,15-,16-,18-,19+/m0/s1 C05297 CPD66-25 cpd03143 MNXM3813 2-Hydroxyestrone 2-Hydroxyestrone C18H22O3 286 ModelSEED 0 1 0 null 0 -56.46 4.35267 20:9.12;21:12.83;10:19.96 20:-6.26;21:-6.25;14:-7.48 null null null O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cc(O)c(c2)O SWINWPBPEKHUOD-JPVZDGGYSA-N HMDB00343 1156 InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 C05298 C05298 cpd03144 MNXM4971 2-Methoxyestrone 2-Methoxyestrone C19H24O3 300 ModelSEED 0 1 0 null 0 -41.81 4.37038 10:19.96;20:10.29 21:-6.5;20:-5.07;14:-7.52 null null null COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C WHEUWNKSCXYKBU-QPWUGHHJSA-N HMDB00010;HMDB04990;HMDB04991 1189 InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1 C05299 C05299 cpd03145 MNXM3794 16alpha-Hydroxyestrone 16alpha-Hydroxyestrone C18H22O3 286 ModelSEED 0 1 0 null 0 -56.82 4.25773 15:13.58;21:10.33 14:-8.07;15:-3.42;21:-5.45 null null null Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H](C2=O)O)C WPOCIZJTELRQMF-QFXBJFAPSA-N HMDB00335 776;60497 InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1 C05300 C05300 cpd03146 MNXM2926 2-OH-Estradiol 2-OH-Estradiol C18H24O3 288 ModelSEED 0 1 0 null 0 -63.02 4.35735 20:9.12;21:12.83;14:19.38 20:-6.26;21:-6.25;14:-0.88 null null null O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cc(O)c(c2)O DILDHNKDVHLEQB-XSSYPUMDSA-N HMDB00338;HMDB03962 28744;1155;19637;42267 InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1 C05301 C05301 2-HYDROXY-ESTRADIOL cpd03147 MNXM4970 2-Methoxyestradiol-17beta 2-Methoxyestradiol-17beta C19H26O3 302 ModelSEED 0 1 0 null 0 -48.37 4.37141 20:19.38;21:10.29 21:-5.07;19:-6.55;20:-0.88 null null null COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C CQOQDQWUFQDJMK-SSTWWWIQSA-N HMDB00405 28955;1187;19675;42274 InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1 C05302 C05302 2-METHOXY-ESTRADIOL-17B cpd03148 MNXM46466 Chlorophyll a Chlorophyll a C55H72MgN4O5 891 ModelSEED 0 1 0 null 0 10000000 10000000 6:6.83 31:4.8;17:-8.38;42:-6.83;12:3.67;22:-7.44 null null null COC(=O)C1=C(O)c2c3C1=C1N=C([C@H]([C@@H]1CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)C)C=c1n4[Mg]n3c(c2C)C=C2N=C(C=c4c(c1C)C=C)C(=C2CC)C VSRAJQZEEBBURZ-ONWAGYJKSA-M HMDB38578 18230;13974;23157;3631;48807;58416 InChI=1S/C55H72N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-2;+2/p-1/b34-26+;/t32-,33-,37+,41+;/m1./s1 C05306 cholphya CHLOROPHYLL-A cpd03149 MNXM46467 Chlorophyll b Chlorophyll b C55H69MgN4O6 905 ModelSEED 0 1 0 null 0 10000000 10000000 6:6.83 31:3.57;22:-7.34;42:-6.79;12:4.27;17:-8.49;47:-7.88 null null null COC(=O)C1=C(O)c2c3C1=C1N=C([C@H]([C@@H]1CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)C)C=c1n4[Mg]n3c(c2C)C=C2N=C(C=c4c(c1C)C=C)C(=C2CC)C=O WMNTZEAJBUMETR-YKKLGNEQSA-M HMDB31146 27888;23158;3632;48802;61721 InChI=1S/C55H70N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-2;+2/p-1/b34-25+;/t32-,33-,36+,40+;/m1./s1 C05307 chlb CHLOROPHYLL-B;CPD-18895 cpd03150 MNXM60145 Linaloyl diphosphate Linaloyl diphosphate C10H18O7P2 312 ModelSEED -2 1 0 null 0 -414.42 0.868084 8:2.48;15:7.12;14:1.7 null null null null UOJPTUWXHXNLDB-UHFFFAOYSA-K 6468 InChI=1S/C10H20O7P2/c1-5-10(4,8-6-7-9(2)3)16-19(14,15)17-18(11,12)13/h5,7H,1,6,8H2,2-4H3,(H,14,15)(H2,11,12,13)/p-3 C05308 cpd03151 MNXM3166 3hph5mb 3-Hexaprenyl-4-hydroxy-5-methoxybenzoate C38H55O4 575 ModelSEED -1 1 0 null 0 47.93 3.36012 35:9.95;41:4.12 38:-6.64;35:-5.25 null null null COc1cc(cc(c1O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)C(=O)[O-] YSZSVGFMAJXGMQ-FRICUITQSA-M HMDB00977 2164809 16835;11799;1510;20028;57916 InChI=1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/p-1/b29-16+,30-18+,31-20+,32-22+,33-24+ C05313 3hph5mb 3-HEXAPRENYL-4-HYDROXY-5-METHOXYBENZOATE cpd03152 MNXM4229 N-Methyl-(R,S)-tetrahydrobenzylisoquinoline N-Methyl-(R,S)-tetrahydrobenzylisoquinoline C17H19N 237 ModelSEED 0 1 0 null 0 96.13 1.97383 6:8.66 null null null C[NH+]1CCc2c([CH]1Cc1ccccc1)cccc2 VKRKVLLLTIHDEF-UHFFFAOYSA-O 15979;12604;21748;28056;7304;7305;57598 InChI=1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/p+1 C05314 N-METHYL-RS-TETRAHYDROBENZYLISOQUINOL cpd03153 MNXM1849 Palmatine Palmatine C21H22NO4 352 ModelSEED 1 1 0 null 0 9 3.70782 19:-7.92;22:-7.36;24:-6.65;16:-6.09 null null null COc1cc2CC[n+]3c(c2cc1OC)cc1c(c3)c(OC)c(cc1)OC QUCQEUCGKKTEBI-UHFFFAOYSA-N 16096;14728;25833;7895 InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1 C05315 PALMATINE cpd03154 MNXM2368 Dihydromacarpine Dihydromacarpine C22H19NO6 393 ModelSEED 0 1 0 null 0 -84.379 6.51558 28:-7.39;27:-9.64;8:2.72;21:-8.28;25:-7.82;12:-6.84 null null null COc1cc2OCOc2c2c1c1cc(OC)c3c(c1N(C2)C)cc1c(c3)OCO1 RTVFIUBAXAZKSU-UHFFFAOYSA-N 18029;14156;23753;4571 InChI=1S/C22H19NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-7H,8-10H2,1-3H3 C05316 DIHYDROMACARPINE cpd03155 MNXM3675 Nororientaline Nororientaline C18H21NO4 315 ModelSEED 0 1 0 null 0 -44.76 2.40529 13:9.91;22:10.49 21:-6.49;22:-5.07;13:-5.08;8:8.88;14:-7.1 null null null COc1cc2CC[NH2+][CH](c2cc1O)Cc1ccc(c(c1)OC)O WQTCGADWPORGNB-UHFFFAOYSA-O 17048;14669;25595;7636;57996 InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1 C05317 cpd03156 MNXM7187 cis-N-Methyl-(S)-7,8,13,14-tetrahydroprotoberberine cis-N-Methyl-(S)-7,8,13,14-tetrahydroprotoberberine C18H20N 250 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[N@+]12CCc3c([C@@H]2Cc2c(C1)cccc2)cccc3 YXEKXCPIKGSIDD-OALUTQOASA-N 50537;10485;12806;23304 InChI=1S/C18H20N/c1-19-11-10-14-6-4-5-9-17(14)18(19)12-15-7-2-3-8-16(15)13-19/h2-9,18H,10-13H2,1H3/q+1/t18-,19-/m0/s1 C05318 CIS-N-METHYL-S-781314-TETRAHYDROPRO cpd03157 MNXM2958 Salutaridinol acetate Salutaridinol acetate C21H25NO5 371 ModelSEED 0 1 0 null 0 10000000 10000000 15:9.74 18:-6.04;16:7.96;20:-6.64;15:-5.17;27:-7.31 null null null COC1=C[C@]23CC[NH+]([C@@H](C3=C[C@@H]1OC(=O)C)Cc1c2c(O)c(cc1)OC)C DNOMLUPMYHAJIY-KUDFPVQQSA-O 16184;12253;20777;2279;57672 InChI=1S/C21H25NO5/c1-12(23)27-17-10-14-15-9-13-5-6-16(25-3)20(24)19(13)21(14,7-8-22(15)2)11-18(17)26-4/h5-6,10-11,15,17,24H,7-9H2,1-4H3/p+1/t15-,17+,21+/m1/s1 C05322 7-O-ACETYLSALUTARIDINOL cpd03158 MNXM2055 Nicotianamine Nicotianamine C12H20N3O6 302 ModelSEED -1 1 0 null 0 -199.66 1.35929 13:2.24;20:1.05;7:1.64 6:10.81;1:7.32;15:8.45 null null null [NH3+][C@H](C(=O)[O-])CC[NH2+][C@H](C(=O)[O-])CC[NH+]1CC[C@H]1C(=O)[O-] KRGPXXHMOXVMMM-CIUDSAMLSA-N 17721;14644;7555;25520;58249;62921 InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1 C05324 CPD-463 cpd03159 MNXM4543 D-2-Amino-hexano-6-lactam D-2-Amino-hexano-6-lactam C6H13N2O 129 ModelSEED 1 1 0 null 0 -26.91 1.24523 5:14.64 4:7.74;5:-0.29 null null null O=C1NCCCC[C@H]1[NH3+] BOWUOGIPSRVRSJ-RXMQYKEDSA-O 29090;12885;20889;4078;58609 InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/p+1/t5-/m1/s1 C05328 D-2-AMINO-HEXANO-6-LACTAM cpd03161 MNXM660 peamn Phenethylamine C8H12N 122 ModelSEED 1 1 0 null 0 28.59 0.819341 9:9.79 null null null [NH3+]CCc1ccccc1 BHHGXPLMPWCGHP-UHFFFAOYSA-O HMDB12275;HMDB60276 500605 18397;14782;25965;8063;225237;45001;50048 InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2/p+1 C05332 peamn PHENYLETHYLAMINE cpd03162 MNXM37028 Isosakuranetin Isosakuranetin C16H14O5 286 ModelSEED 0 1 0 null 0 -99.16 2.25237 10:11.3;7:15.51;14:7.28 20:-6.15;5:-6.93;8:-8.24;10:-3.81;14:-7.03 null null null COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O HMUJXQRRKBLVOO-AWEZNQCLSA-N 27552;1733;20258 InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 C05334 cpd03163 MNXM1676 selmeth Selenomethionine C5H11NO2Se 196 ModelSEED 0 1 0 null 0 10000000 10000000 1:1.56 7:9.5 null null null [O-]C(=O)[C@@H]([NH3+])CC[Se]C RJFAYQIBOAGBLC-BYPYZUCNSA-N HMDB03966 5357707 27585;26638;9098;30021;47569;62621 InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 C05335 selmeth SELENOMETHIONINE cpd03164 MNXM834 Chenodeoxycholoyl-CoA Chenodeoxycholoyl-CoA C45H71N7O19P3S 1138 ModelSEED -3 1 0 null 0 -825.23 8.06449 51:2.01;63:1.46;47:2.62;40:12.78;64:6.72 70:-3.48;73:3.94;69:-9.18;40:-3.77 null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C)C)O)C IIWDDMINEZBCTG-RUAADODMSA-J HMDB06292;HMDB02325 193472;194073 28701;23095;3589;62989 InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 C05337 dcholcoa CPD-10556 cpd03165 MNXM37550 hphaccoa 4-Hydroxyphenylacetyl-CoA C29H39N7O18P3S 898 ModelSEED -3 1 0 null 0 -788.44 3.65058 58:9.5;26:2.01;22:1.46;30:2.62;21:6.72 58:-5.96;9:-3.48;17:3.94;8:-9.18 null null null O=C(NCCSC(=O)Cc1ccc(cc1)O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O GPCAQTOAAYEBGJ-CECATXLMSA-J HMDB03967 28773;1876;20421 InChI=1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-8-7-19(38)31-9-10-58-20(39)11-16-3-5-17(37)6-4-16)13-51-57(48,49)54-56(46,47)50-12-18-23(53-55(43,44)45)22(40)28(52-18)36-15-35-21-25(30)33-14-34-26(21)36/h3-6,14-15,18,22-24,28,37,40-41H,7-13H2,1-2H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t18-,22-,23-,24+,28-/m1/s1 C05338 hphaccoa 4-HYDROXYPHENYLACETYL-COA cpd03166 MNXM51115 Phosphinate Phosphinate H2O2P 65 ModelSEED -1 1 0 null 0 10000000 10000000 3:-4.07 null null null [O-][P]=O GQZXNSPRSGFJLY-UHFFFAOYSA-M 36363;44951;36362;44950 InChI=1S/HO2P/c1-3-2/h(H,1,2)/p-1 cpd03167 MNXM7111 beta-Alanyl-L-arginine beta-Alanyl-L-arginine C9H20N5O3 246 ModelSEED 1 1 0 null 0 -102.73 1.87482 7:3.16;2:15.72 13:-0.76;14:9.1;2:-4.43;17:12.14 null null null [O-]C(=O)[C@@H](NC(=O)CC[NH3+])CCCNC(=[NH2+])N DLRGFJGVZXSSTP-LURJTMIESA-O HMDB60441 28712;10347;22826 InChI=1S/C9H19N5O3/c10-4-3-7(15)14-6(8(16)17)2-1-5-13-9(11)12/h6H,1-5,10H2,(H,14,15)(H,16,17)(H4,11,12,13)/p+1/t6-/m0/s1 C05340 cpd03168 MNXM7112 beta-Alanyl-L-lysine beta-Alanyl-L-lysine C9H20N3O3 218 ModelSEED 1 1 0 null 0 -113 0.941085 2:15.89;7:3.36 14:9.09;15:10.24;2:-4.43 null null null [NH3+]CCCC[C@@H](C(=O)[O-])NC(=O)CC[NH3+] PLDCWKCPEXNWJH-ZETCQYMHSA-O HMDB60442 27749;10348;22827 InChI=1S/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/p+1/t7-/m0/s1 C05341 cpd03169 MNXM79631 Psicofuranin Psicofuranin C11H15N5O5 297 ModelSEED 0 1 0 null 0 -82.9 3.03962 11:13.77;10:12.65;19:14.99;16:14.32 16:-3.51;14:-3.53;20:3.89;19:-2.9;10:-3.77;11:-3.26 null null null OC[C@H]1O[C@@]([C@@H]([C@@H]1O)O)(CO)n1cnc2c1ncnc2N BNZYRKVSCLSXSJ-IOSLPCCCSA-N 8612 InChI=1S/C11H15N5O5/c12-9-6-10(14-3-13-9)16(4-15-6)11(2-18)8(20)7(19)5(1-17)21-11/h3-5,7-8,17-20H,1-2H2,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 C05342 CPD0-1033 cpd03170 MNXM7946 (R)-4-Hydroxymandelate (R)-4-Hydroxymandelate C8H7O4 167 ModelSEED -1 1 0 null 0 -127.4 0.902072 7:3.3;4:13.56;12:9.48 4:-4.04;12:-5.96 null null null O[C@H](c1ccc(cc1)O)C(=O)[O-] YHXHKYRQLYQUIH-SSDOTTSWSA-M 27996;18671;32803;18672;330 InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1/t7-/m1/s1 C05343 CPD-105 cpd03171 MNXM54800 GDP-4-oxo-L-rhamnose GDP-4-oxo-L-rhamnose C16H21N5O15P2 585 ModelSEED -2 1 0 null 0 -630.29 3.58188 15:10.15;23:2.35;27:1.66;33:13.82;14:13.05;36:12.31 9:3.01;36:-3.84;14:-3.66;15:-4.25;33:-3.77;6:-1.18 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2O[C@@H](C)C(=O)[C@H]([C@H]2O)O)[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O PNHLMHWWFOPQLK-OSLYQTMWSA-L 27719;21154;5215 InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5+,8+,9+,10+,11+,14+,15?/m0/s1 C05344 cpd03173 MNXM46876 Ciprofloxacin Ciprofloxacin C17H17FN3O3 330 ModelSEED -1 1 0 null 0 -14.69 3.29381 20:5.76 11:-8.13;7:-0.22;14:8.68 null null null Fc1cc2c(cc1N1CC[NH2+]CC1)n(cc(c2=O)C(=O)[O-])C1CC1 MYSWGUAQZAJSOK-UHFFFAOYSA-N HMDB14677 100241;102718;3717;41638 InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) C05349 CPD-12843 cpd03174 MNXM114441 4-Hydroxy-enol-phenylpyruvate 4-Hydroxy-enol-phenylpyruvate C9H7O4 179 ModelSEED -1 1 0 null 0 -110.35 1.11233 13:9.31;5:3.16;4:12.52 4:-6.22;13:-5.97 null null null O=C(C(=O)[O-])Cc1ccc(cc1)O GQYBCIHRWMPOOF-YVMONPNESA-M HMDB06915 27683;1118;19599 InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-5,10-11H,(H,12,13)/p-1/b8-5- C05350 2h34hppr cpd03175 MNXM64023 TES TES C6H15NO6S 229 ModelSEED 0 1 0 null 0 -227.082 1.33345 9:15.32;8:14.78;7:14.24;12:-1.53 8:-2.92;7:-2.92;9:-2.92;2:8.06 null null null OCC([NH2+]CCS(=O)(=O)[O-])(CO)CO JOCBASBOOFNAJA-UHFFFAOYSA-N 39036;44356;292;44353 InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13) C05353 cpd03176 MNXM808 5(S)-HPETE 5(S)-HPETE C20H31O4 335 ModelSEED -1 1 0 null 0 -34.21 2.18587 7:11.71;13:4.39 7:-4.24;4:-7.6 null null null CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)[O-])OO JNUUNUQHXIOFDA-JGKLHWIESA-M HMDB01193 266010 15632;10924;18601;20573;2061;60942;57450 InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 C05356 6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6 cpd03177 MNXM1428 Hydrazine Hydrazine H4N2 32.04524 ModelSEED 0 1 0 null 0 -4.21 0.384678 1:7.9;2:-4.37 null null null NN OAKJQQAXSVQMHS-UHFFFAOYSA-N HMDB12973 15571;10842;14413;24630;5777;29278;30095;30100;30101;30104;35324;35325 InChI=1S/H4N2/c1-2/h1-2H2 C05361 HYDRAZINE cpd03178 MNXM722850 4-Carboxy-2-oxo-3-hexenedioate 4-Carboxy-2-oxo-3-hexenedioate C7H3O7 199 ModelSEED -3 1 0 null 0 -248.22 0.792898 11:3.79;13:2.83;7:2.14 null null null [O-]C(=O)C/C(=C/C(=O)C(=O)[O-])/C(=O)[O-] POTZSFVTPSBXLW-IWQZZHSRSA-K 1794 InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-1- C05364 CPD-186 cpd03179 MNXM45318 Calyculin A Calyculin A C50H81N4O15P 1008 ModelSEED 0 1 0 null 0 -436.37 7.56475 62:14.06;58:12.4;24:1.74;36:14.55;25:6.72;16:15 58:-3.92;62:-3.39;36:-2.98;65:8.23;16:-2.89;50:-0.39 null null null COC[C@@H]([C@@H]([C@@H](C(=O)NCC[C@@H](c1occ(n1)/C=C/C[C@@H]1O[C@]2(C[C@H]([C@@H]1C)O)O[CH]([C@@H](C2(C)C)OP(=O)([O-])[O-])[C@H](C[C@@H]([C@@H]([C@@H]([C@@H](/C=C(/C(=C/C=C/C(=C\C#N)/C)/C)\C)C)O)C)O)OC)C)O)O)[NH+](C)C FKAWLXNLHHIHLA-YCBIHMBMSA-M 41791;3335 InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/p-1/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m0/s1 C05370 cpd03180 MNXM62111 Microcystin-LR Microcystin-LR C49H73N10O12 993 ModelSEED -1 1 0 null 0 -258.99 5.56245 61:14.31;49:14.84;43:3.16;70:2.53;46:15.53 35:11.92;49:-4.44;33:0.24;61:-3.69;46:-4.87 null null null CO[C@H]([C@H](/C=C(/C=C/[C@@H]1NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)[O-])C)C)C(=O)[O-])\C)C)Cc1ccccc1 ZYZCGGRZINLQBL-GWRQVWKTSA-M 6925 InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/p-1/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1 C05371 cpd03181 MNXM83387 Tautomycin Tautomycin C41H66O13 766 ModelSEED 0 1 0 null 0 -386.67 4.42673 34:13.67;25:14.98;30:15.78;47:14.29 34:-3.15;2:-5.56;3:-3.71;36:-2.86;47:-3.13;25:-2.87 null null null CO[C@@H]([C@@H](C(C)C)OC(=O)C[C@H](C1=C(C)C(=O)OC1=O)O)[C@@H](CC(=O)[C@H]([C@H](CC[C@H]([C@@H]1O[C@@]2(CC[C@@H]1C)CC[C@H]([C@@H](O2)CC[C@@H](C(=O)C)C)C)C)O)C)O RFCWHQNNCOJYTR-IRCAEPKSSA-N 9414 InChI=1S/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3/t22-,23+,24+,25-,26-,29-,31+,32+,33-,36+,37-,38+,41+/m0/s1 C05372 cpd03182 MNXM63484 N-Acetyl-D-glucosamine 4-sulfate N-Acetyl-D-glucosamine 4-sulfate C8H14NO9S 300 ModelSEED -1 1 0 null 0 -327.13 1.74597 13:-1.85;8:13.64;16:11.95;12:15.15;11:14.57 12:-4.16;8:-3.4;11:-2.9;16:-4.13;5:-4.06 null null null null 28406;21520;7126 cpd03183 MNXM2943 2-Hydroxy-2-hydropyrone-4,6-dicarboxylate 2-Hydroxy-2-hydropyrone-4,6-dicarboxylate C7H4O6 184 ModelSEED -2 1 0 null 0 -207.06 1.48289 11:12.15;7:3.89;12:3.02 9:-7.99;11:-4.06 null null null O[CH]1OC(=CC(=C1)C(=O)[O-])C(=O)[O-] MLOJGZHQNWCBAC-UHFFFAOYSA-L 61985;62011 InChI=1S/C7H6O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2,5,8H,(H,9,10)(H,11,12)/p-2 C05375 CPD-2542 cpd03184 MNXM2641 Biochanin A-beta-D-glucoside Biochanin A-beta-D-glucoside C22H22O10 446 ModelSEED 0 1 0 null 0 -251.87 3.15887 32:15.2;29:13.53;20:9.88;31:12.65;30:14.6 31:-3.74;30:-3.51;20:-3.83;29:-3.49;23:-4.11;32:-2.9 null null null OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O LFEUICHQZGNOHD-RECXWPGBSA-M 28751;22877;3106;77804 InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/p-1/t16-,19-,20+,21-,22-/m1/s1 C05376 CPD-4563 cpd03185 MNXM2397 mndn Menadione C11H8O2 172 ModelSEED 0 1 0 null 0 -16.63 1.81324 10:12.94 11:-7.16;8:-9.1 null null null O=C1C=C(C)C(=O)c2c1cccc2 MJVAVZPDRWSRRC-UHFFFAOYSA-N HMDB01892 6806891 28869;27304;46306;6747 InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3 C05377 mndn CPD-3766 cpd03187 MNXM1289 oxasucc Oxalosuccinate C6H3O7 187 ModelSEED -3 1 0 null 0 -268.54 0.455956 11:3.44;7:2.38;8:4.99 12:-9.96 null null null [O-]C(=O)C[CH](C(=O)C(=O)[O-])C(=O)[O-] UFSCUAXLTRFIDC-UHFFFAOYSA-K HMDB03974 58931;7815 InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3 C05379 HC01434 OXALO-SUCCINATE cpd03188 MNXM8921 Nicotinurate Nicotinurate C8H7N2O3 179 ModelSEED -1 1 0 null 0 -67.47 1.56304 12:2.51;5:13.92 5:-3.69;8:3.66 null null null [O-]C(=O)CNC(=O)c1cccnc1 ZBSGKPYXQINNGF-UHFFFAOYSA-M HMDB03269 7563 InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)/p-1 C05380 cpd03189 MNXM3480 3-Carboxy-1-hydroxypropyl-ThPP 3-Carboxy-1-hydroxypropyl-ThPP C16H22N4O10P2S 524 ModelSEED -2 1 0 null 0 -481.36 2.82196 27:7.13;26:1.71;33:3.3;11:12.58;24:2.45 11:-3.86;18:5.53;16:-2.15 null null null [O-]C(=O)CC[CH](c1sc(c([n+]1Cc1cnc(nc1N)C)C)CCOP(=O)(OP(=O)(O)[O-])[O-])O ZWUKRGPVMMTMAF-UHFFFAOYSA-K HMDB06744 1463 InChI=1S/C16H24N4O10P2S/c1-9-13(5-6-29-32(27,28)30-31(24,25)26)33-16(12(21)3-4-14(22)23)20(9)8-11-7-18-10(2)19-15(11)17/h7,12,21H,3-6,8H2,1-2H3,(H5-,17,18,19,22,23,24,25,26,27,28)/p-3 C05381 HC01435 cpd03191 MNXM1165 glcur1p D-Glucuronate 1-phosphate C6H9O10P 272 ModelSEED -2 1 0 null 0 -474 1.46986 11:14.96;13:6.61;7:12.68;12:1.47;16:3.31;15:13.63 7:-3.74;15:-3.54;2:-4.4;11:-3.52 null null null null AIQDYKMWENWVQJ-QIUUJYRFSA-K HMDB03976;HMDB06329 16787;11294;19090;681;28547;21014;4179;35145;57897 InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-3/t1-,2-,3+,4-,6+/m0/s1 C05385 glcur1p CPD-510 cpd03192 MNXM54802 GDP-L-rhamnose GDP-L-rhamnose C16H23N5O15P2 587 ModelSEED -2 1 0 null 0 -636.85 3.67561 36:14.24;23:2.35;14:13.19;15:10.16;27:1.66;33:12.56 9:3.01;33:-3.74;36:-3.51;14:-3.66;15:-4.25;6:-1.18 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O LQEBEXMHBLQMDB-IDFCXPBDSA-L 27886;21158;5219 InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5+,7-,8+,9+,10+,11+,14+,15?/m0/s1 C05386 cpd03193 MNXM4339 3-Keto-beta-D-galactose 3-Keto-beta-D-galactose C6H10O6 178 ModelSEED 0 1 0 null 0 -211.72 1.38097 8:15.06;9:13.44;11:12.12;12:17.89;6:10.26 6:-3.82;10:-8.84;3:-4.12;8:-2.9;11:-4.29;12:-4.06 null null null OC[C@H]1O[C@@H](O)[C@@H](C(=O)[C@H]1O)O APIQNBNBIICCON-FKMSRSAHSA-N HMDB01385 27453;1566;20095 InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3+,5-,6-/m1/s1 C05394 HC01440 CPD-1242 cpd03194 MNXM2128 Lac6p Lactose-6-phosphate C12H21O14P 421 ModelSEED -2 1 0 null 0 -589.26 2.98672 26:6.77;18:12.59;22:13.17;9:13.68;15:11.58;25:1.78 18:-3.74;14:-3.73;21:-3.51;15:-4.26;22:-3.49;9:-3.52 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H]([C@@H]([C@H]1O)O)O)O)O ITPHOIFCAFNCLL-QKKXKWKRSA-L HMDB06789 28339;25003;6354;79080 InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1 C05396 lac6p CPD-15973 cpd03195 MNXM61338 melt Melibiitol C12H24O11 344 ModelSEED 0 1 0 null 0 -383.92 1.96884 18:13.44;16:14.35;10:14.74;20:13.86;6:12.99;12:12.47 6:-3.49;18:-3.49;20:-3.49;22:-3.37;8:-2.9;16:-3.36 null null null OC[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O)O)O PYZZIILDSAJNLZ-QZNPSGCDSA-N HMDB06791 27527;25181;6732 InChI=1S/C12H24O11/c13-1-4(14)7(16)8(17)5(15)2-22-3-6-9(18)10(19)11(20)12(21)23-6/h4-21H,1-3H2/t4-,5+,6-,7-,8-,9+,10+,11-,12+/m1/s1 C05399 melt cpd03196 MNXM52342 epm Epimelibiose C12H22O11 342 ModelSEED 0 1 0 null 0 -376.76 3.02215 23:13.98;8:12.54;22:11.57;13:13.05;21:14.55;18:13.51 23:-3.73;21:-3.51;12:-3.51;18:-3.49;13:-3.49;14:-2.9 null null null OC[C@H]1O[C@H](OC[C@H]2O[CH](O)[C@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O DLRVVLDZNNYCBX-OVEBFGLASA-N HMDB06792 4808 InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10+,11+,12+/m1/s1 C05400 epm cpd03197 MNXM2608 ggl Galactosylglycerol C9H18O8 254 ModelSEED 0 1 0 null 0 -274.66 1.67654 12:15.13;6:13.42;11:12.63;13:15.79;17:14.02;9:14.63 17:-3.21;9:-3.51;10:-3.69;6:-3.49;12:-2.9;13:-2.89 null null null OC[C@H](CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O NHJUPBDCSOGIKX-NTXXKDEISA-N 15754;11746;1677;20243;5259;57500 InChI=1S/C9H18O8/c10-1-4(12)3-16-9-8(15)7(14)6(13)5(2-11)17-9/h4-15H,1-3H2/t4-,5-,6+,7+,8-,9-/m1/s1 C05401 HC01444;ggl 3-B-D-GALACTOSYL-SN-GLYCEROL cpd03198 MNXM1434 melib Melibiose C12H22O11 342 ModelSEED 0 1 0 null 0 -376.76 3.02215 23:13.98;8:12.54;22:11.57;13:13.05;21:14.55;18:13.51 23:-3.73;21:-3.51;12:-3.51;18:-3.49;13:-3.49;14:-2.9 null null null OC[C@H]1O[C@H](OC[C@H]2O[CH](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O DLRVVLDZNNYCBX-ABXHMFFYSA-N HMDB00048 28053;20943;25182;60170;6733 InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1 C05402 6dg cpd03199 MNXM36578 3-Ketolactose 3-Ketolactose C12H20O11 340 ModelSEED 0 1 0 null 0 -370.2 2.845 22:12.9;15:11.77;9:13.45;13:11.13;11:14.74;14:14.27 22:-3.82;14:-3.73;11:-2.9;23:-2.9;18:-4.06;9:-3.52 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H](C(=O)[C@H]1O)O)O)O HKKHTABTHSUDBP-WMIWJMKMSA-N HMDB01030 27571;1567;20097 InChI=1S/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-5,7-15,17-20H,1-2H2/t3-,4-,5+,7-,8-,9-,10-,11-,12+/m1/s1 C05403 HC01446 3-KETOLACTOSE cpd03200 MNXM61111 Manninotriose Manninotriose C18H32O16 504 ModelSEED 0 1 0 null 0 -535.24 4.52507 8:13.24;20:12.39;34:14.13;32:13.65;14:12.83;33:11.55 20:-3.74;34:-3.73;25:-3.51;32:-3.51;12:-3.51;8:-3.49 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[CH](O)[C@@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O FZWBNHMXJMCXLU-YRBKNLIBSA-N HMDB60468 31005 InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12-,13-,14-,15+,16+,17-,18-/m0/s1 C05404 mnt CPD-8249 cpd03201 MNXM12050 L-Arabinono-1,5-lactone L-Arabinono-1,5-lactone C5H8O5 148 ModelSEED 0 1 0 null 0 -177.8 1.11497 4:14.96;8:13.6;6:12.03 4:-3.54;6:-4.08;8:-3.37;10:-7.43 null null null O[C@H]1COC(=O)[C@@H]([C@H]1O)O XXBSUZSONOQQGK-YVZJFKFKSA-N 6177 InChI=1S/C5H8O5/c6-2-1-10-5(9)4(8)3(2)7/h2-4,6-8H,1H2/t2-,3-,4+/m0/s1 C05405 L-ARABINO-1-5-LACTONE cpd03202 MNXM55768 Gulono-1,4-lactone Gulono-1,4-lactone C6H10O6 178 ModelSEED 0 1 0 null 0 -215.78 1.15083 6:14.24;9:13.52;12:15.64;10:12.03 10:-4.08;9:-3.37;12:-2.9;11:-7.45;6:-3.55 null null null OC[C@H]([C@@H]1OC(=O)[C@@H]([C@@H]1O)O)O SXZYCXMUPBBULW-UHFFFAOYSA-N 5571 InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2 C05410 cpd03203 MNXM8831 L-Xylonate L-Xylonate C5H9O6 165 ModelSEED -1 1 0 null 0 -232.24 0.696223 6:13.02;9:3.39;11:15.89;8:13.89;4:14.95 6:-4.08;4:-3.53;8:-3.37;11:-2.9 null null null OC[C@@H]([C@H]([C@@H](C(=O)[O-])O)O)O QXKAIJAYHKCRRA-NUNKFHFFSA-M HMDB60256 28146;21420;33827;48092;46656;6323 InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3+,4-/m0/s1 C05411 L-XYLONATE cpd03204 MNXM59473 L-Lyxonate L-Lyxonate C5H9O6 165 ModelSEED -1 1 0 null 0 -232.24 0.696223 6:13.02;9:3.39;11:15.89;8:13.89;4:14.95 6:-4.08;4:-3.53;8:-3.37;11:-2.9 null null null OC[C@@H]([C@H]([C@H](C(=O)[O-])O)O)O QXKAIJAYHKCRRA-UHFFFAOYSA-M HMDB59750;HMDB60255 6268 InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1 C05412 CPD0-1198 cpd03205 MNXM1910 Phytoene Phytoene C40H64 544 ModelSEED 0 1 0 null 0 230.58 4.42042 null null null C/C(=C\C=C\C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C YVLPJIGOMTXXLP-KEKOKYSKSA-N HMDB02181;HMDB11186 26119;8191 InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ C05413 PHYTOENE cpd03206 MNXM2099 Phytofluene Phytofluene C40H62 542 ModelSEED 0 1 0 null 0 243.3 4.88718 null null null C/C(=C\C=C\C=C(\C=C\C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C OVSVTCFNLSGAMM-OUOOUFEBSA-N HMDB02272 26120;28129;8192 InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11+,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ C05414 CPD-7408 cpd03207 MNXM6210 5-Cholestene 5-Cholestene C27H46 370 ModelSEED 0 1 0 null 0 59.09 7.01866 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCCC2)C)C DTGDZMYNKLTSKC-HKQCOZBKSA-N HMDB00941 28810;2045;23174;23175 InChI=1S/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h12,19-20,22-25H,6-11,13-18H2,1-5H3/t20-,22+,23-,24+,25+,26+,27-/m1/s1 C05416 cpd03208 MNXM6121 5,6beta-Epoxy-5beta-cholestane 5,6beta-Epoxy-5beta-cholestane C27H46O 386 ModelSEED 0 1 0 null 0 10000000 10000000 4:-3.29 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)CCCC3)O2)C)C OJFSRAVBTAGBIM-NBGJRJMZSA-N 28033;2005;20518 InChI=1S/C27H46O/c1-18(2)9-8-10-19(3)21-11-12-22-20-17-24-27(28-24)15-7-6-14-26(27,5)23(20)13-16-25(21,22)4/h18-24H,6-17H2,1-5H3/t19-,20+,21-,22+,23+,24-,25-,26-,27-/m1/s1 C05417 cpd03209 MNXM3504 Cholesterol-5beta,6beta-epoxide Cholesterol-5beta,6beta-epoxide C27H46O2 402 ModelSEED 0 1 0 null 0 10000000 10000000 14:15.19 4:-3.29;14:-2.72 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)CC[C@@H](C3)O)O2)C)C PRYIJAGAEJZDBO-DTLXENBRSA-N 28164;23207;3662 InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27-/m1/s1 C05418 CPD-8897 cpd03210 MNXM37920 Cholesterol-5alpha,6beta-epoxide Cholesterol-5alpha,6beta-epoxide C27H46O2 402 ModelSEED 0 1 0 null 0 10000000 10000000 14:15.19 4:-3.29;14:-2.72 null null null null PRYIJAGAEJZDBO-RUXQDQFYSA-N 28344;23206;3661 InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1 cpd03211 MNXM557 15-cis-Phytoene 15-cis-Phytoene C40H64 544 ModelSEED 0 1 0 null 0 230.58 4.42042 null null null C/C(=C\C=C/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C YVLPJIGOMTXXLP-BHLJUDRVSA-N 27787;10486;23312 InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ C05421 CPD-12321 cpd03213 MNXM2201 3beta,5alpha,6beta-Cholestanetriol 3beta,5alpha,6beta-Cholestanetriol C27H48O3 420 ModelSEED 0 1 0 null 0 -91.64 9.64454 20:14.75;23:15.42;15:13.41 15:-3.44;20:-3.21;23:-2.72 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)CC[C@@H](C2)O)O)O)C)C YMMFNKXZULYSOQ-RUXQDQFYSA-N HMDB03990 28082;1717;20241 InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1 C05425 CPD-8896 cpd03214 MNXM903 Phytyl diphosphate Phytyl diphosphate C20H40O7P2 454 ModelSEED -2 1 0 null 0 -420.31 1.23796 25:7.12;22:1.72;28:2.5 null null null C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/COP(=O)(OP(=O)(O)[O-])[O-])/C ITPLBNCCPZSWEU-PYDDKJGSSA-K HMDB11116 18187;14837;8197;58404;75434;75837 InChI=1S/C20H42O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b20-15+/t18-,19-/m1/s1 C05427 phdp PHYTYL-PYROPHOSPHATE cpd03215 MNXM1039 zeta-Carotene zeta-Carotene C40H60 540 ModelSEED 0 1 0 null 0 256.02 5.49213 null null null C/C(=C\C=C\C=C(\C=C\C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C BIWLELKAFXRPDE-WTXAYMOSSA-N 27362;28068;10737 InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ C05430 zcarote CPD1F-98 cpd03216 MNXM949 Neurosporene Neurosporene C40H58 538 ModelSEED 0 1 0 null 0 268.74 6.19494 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C)/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C ATCICVFRSJQYDV-XILUKMICSA-N HMDB03114 16833;14643;25511;7541 InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ C05431 neuspn NEUROSPORENE cpd03217 MNXM445 Lycopene Lycopene C40H56 536 ModelSEED 0 1 0 null 0 281.46 6.96603 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C OAIJSZIZWZSQBC-GYZMGTAESA-N HMDB03000 15948;14541;26367;43789;6596 InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ C05432 lycop CPD1F-114 cpd03218 MNXM2000 alpha-Carotene alpha-Carotene C40H56 536 ModelSEED 0 1 0 null 0 244.44 5.80188 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/[CH]1C(=CCCC1(C)C)C)\C ANVAOWXLWRTKGA-JLTXGRSLSA-N HMDB03993 28425;10215;22447 InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ C05433 acaro CPD1F-118 cpd03219 MNXM3549 beta-Zeacarotene beta-Zeacarotene C40H58 538 ModelSEED 0 1 0 null 0 248.61 5.62248 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C MICBIPJWKDDGNL-FILYMEKXSA-N HMDB35623 27533;10449;22856 InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27,29-30H,13,15,17,21,26,28,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+ C05434 CPD-7419 cpd03220 MNXM1048 gamma-Carotene gamma-Carotene C40H56 536 ModelSEED 0 1 0 null 0 261.33 6.43069 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C HRQKOYFGHJYEFS-BXOLYSJBSA-N 27740;10560;24189 InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-27,29-30H,13,17,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+ C05435 gcarote CPD1F-126 cpd03221 MNXM574 zymst Zymosterol C27H44O 384 ModelSEED 0 1 0 null 0 46.19 6.93079 25:18.36 25:-1.33 null null null O[C@H]1CC[C@]2([C@H](C1)CCC1=C2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC=C(C)C)C)C)C CGSJXLIKVBJVRY-XTGBIJOFSA-N HMDB06271 194691 18252;10131;12172;20646;27370 InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,19-21,23-24,28H,6,8-17H2,1-5H3/t19-,20+,21+,23-,24+,26+,27-/m1/s1 C05437 zymst ZYMOSTEROL cpd03222 MNXM830 5alpha-Cholesta-7,24-dien-3beta-ol 5alpha-Cholesta-7,24-dien-3beta-ol C27H44O 384 ModelSEED 0 1 0 null 0 37.37 6.9092 25:18.36 25:-1.33 null null null O[C@H]1CC[C@]2([C@H](C1)CC=C1[CH]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC=C(C)C)C)C)C PKEPPDGGTSZLBL-SKCNUYALSA-N HMDB06842;HMDB00997;HMDB59615 195691 16290;12171;2140;23183 InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,10,19-21,23-25,28H,6,8-9,11-17H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1 C05439 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL cpd03223 MNXM1109 ergtetrol 5,7,22,24(28)-Ergostatetraenol C28H42O 394 ModelSEED 0 1 0 null 0 68.62 6.88778 21:18.27 21:-1.37 null null null O[C@H]1CC[C@]2(C(=CC=C3[CH]2CC[C@]2([CH]3CC[CH]2[C@@H](/C=C/C(=C)C(C)C)C)C)C1)C SQFQJKZSFOZDJY-CVGLIYDESA-N 18249;14213;4824 InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18,20,22,24-26,29H,3,11-17H2,1-2,4-6H3/b8-7+/t20-,22+,24-,25+,26+,27+,28-/m1/s1 C05440 ergtetrol 57222428-ERGOSTATETRAENOL cpd03224 MNXM5332 Vitamin D2 Vitamin D2 C28H44O 396 ModelSEED 0 1 0 null 0 134.05 7.57334 29:18.38 29:-1.32 null null null O[C@H]1CCC(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)/C1 MECHNRXZTMCUDQ-RKHKHRCZSA-N HMDB00900 28934;10007;23937 InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1 C05441 VITAMIN_D2 cpd03225 MNXM6385 Stigmasterol Stigmasterol C29H48O 412 ModelSEED 0 1 0 null 0 39.36 6.93198 25:18.2 25:-1.4 null null null CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C HCXVJBMSMIARIN-PHZDYDNGSA-N HMDB00937 28824;26774;8195 InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 C05442 CPD-4162 cpd03226 MNXM1320 Vitamin D3 Vitamin D3 C27H44O 384 ModelSEED 0 1 0 null 0 111.88 7.51653 28:18.38 28:-1.32 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)CCC1=C)C)C QYSXJUFSXHHAJI-YRZJJWOYSA-N HMDB00876;HMDB14315 209762 28940;10008;23170;46283 InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1 C05443 VITAMIN_D3 cpd03227 MNXM1138 5beta-Cholestane-3alpha,7alpha,26-triol 5beta-Cholestane-3alpha,7alpha,26-triol C27H48O3 420 ModelSEED 0 1 0 null 0 -79.88 7.16292 26:18.3;30:17.42 26:-1.28;30:-1.91;14:-0.51 null null null OC[CH](CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C)C OQIJRBFRXGIHMI-UGMUFZQESA-N HMDB12455 193387;193842 28540;1702;20226 InChI=1S/C27H48O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h17-25,28-30H,5-16H2,1-4H3/t17?,18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1 C05444 cpd03228 MNXM1174 3alpha,7alpha-Dihydroxy-5beta-cholestan-26-al 3alpha,7alpha-Dihydroxy-5beta-cholestan-26-al C27H46O3 418 ModelSEED 0 1 0 null 0 -70.4 7.15549 26:18.3;27:16.07 26:-1.43;14:-0.54;30:-7.01 null null null O=C[CH](CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C)C YWGOKHMOJTZGBN-UGMUFZQESA-N 193435 27428;1706;20231 InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h16-25,29-30H,5-15H2,1-4H3/t17?,18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1 C05445 cpd03229 MNXM162569 5beta-Cholestane-3alpha,7alpha,12alpha,26-tetrol 5beta-Cholestane-3alpha,7alpha,12alpha,26-tetrol C27H48O4 436 ModelSEED 0 1 0 null 0 -119.72 7.12952 25:18.3;31:17.42 29:-0.7;25:-1.32;30:-0.15;31:-1.93 null null null OC[CH](CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C)C XJZGNVBLVFOSKJ-XZULNKEGSA-N HMDB01231;HMDB06264 17278;12178;1692;20666 InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C05446 cpd03230 MNXM2748 3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-CoA 3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-CoA C48H75N7O19P3S 1178 ModelSEED -3 1 0 null 0 -801.93 8.08938 55:2.01;67:1.46;51:2.62;44:12.78;68:6.72 74:-3.48;77:3.94;73:-9.18;44:-3.77 null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC/C=C(/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)\C)C)C)O)C SEBZZAWTQNNGPK-RDYMGNODSA-J HMDB62681 193459 27393;1705;20230;87700;88064 InChI=1S/C48H78N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h9,24-26,28-34,36,38-40,44,56-57,59-60H,7-8,10-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4/b27-9+/t26-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 C05447 CPD-10589 cpd03231 MNXM560 3alpha,7alpha,24-Trihydroxy-5beta-cholestanoyl-CoA 3alpha,7alpha,24-Trihydroxy-5beta-cholestanoyl-CoA C48H77N7O20P3S 1196 ModelSEED -3 1 0 null 0 -860.22 8.09879 56:2.01;68:1.46;52:2.62;45:12.78;69:6.72 75:-3.48;78:3.94;74:-9.18;45:-3.77 null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC[CH]([CH](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C)O)C)C)O)C SZBMUAIJWNJARR-LUAYSRQUSA-J HMDB12456 27403;1701;20225 InChI=1S/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26?,27+,28-,29-,30+,31+,32?,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 C05448 cpd03232 MNXM3173 3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-CoA 3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-CoA C48H75N7O20P3S 1194 ModelSEED -3 1 0 null 0 -852.2 8.09386 56:2.01;68:1.46;52:2.62;27:12.43;69:6.72 75:-3.48;78:3.94;74:-9.18 null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)[CH](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C)C)C)O)C QWTJBRPOHKIMDT-MVFHLHSISA-J 193403 28533;1704;20229;87704 InChI=1S/C48H78N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-31,33-34,36,38-40,44,56,58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26?,27+,28-,29-,30+,31+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 C05449 cpd03233 MNXM827 3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoA 3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoA C48H77N7O21P3S 1212 ModelSEED -3 1 0 null 0 -900.06 8.09628 56:2.01;68:1.46;52:2.62;45:12.78;69:6.72 75:-3.48;78:3.94;74:-9.18;45:-3.77 null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CC[CH]([CH](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C)O)C)C)O)C PXHZOQNODUPJKC-YZBUYOTGSA-J 193741;193793 27458;1691;20213 InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-4/t24-,25?,26+,27-,28-,29+,30+,31?,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C05450 HC01459 cpd03234 MNXM1367 7alpha-Hydroxy-5beta-cholestan-3-one 7alpha-Hydroxy-5beta-cholestan-3-one C27H46O2 402 ModelSEED 0 1 0 null 0 -37.09 7.14741 22:19.99 14:-0.58;26:-7.35 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CCC(=O)C2)C)C HWOOALPDOJHOPO-YREUSXKVSA-N 191980 2290 InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-19,21-25,29H,6-16H2,1-5H3/t18-,19+,21-,22+,23+,24-,25+,26+,27-/m1/s1 C05451 CPD-10548 cpd03235 MNXM875 5beta-Cholestane-3alpha,7alpha-diol 5beta-Cholestane-3alpha,7alpha-diol C27H48O2 404 ModelSEED 0 1 0 null 0 -43.65 7.16108 25:18.3 25:-1.43;29:-0.54 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C)C APYVEUGLZHAHDJ-TVRYRFOISA-N HMDB06893 192030;193436 28047;1708;20233 InChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1 C05452 CPD-7238 cpd03236 MNXM1180 7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one 7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one C27H46O3 418 ModelSEED 0 1 0 null 0 -76.93 7.1029 21:19.99 19:-0.18;10:-0.8;26:-7.35 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CCC(=O)C2)C)C HHVQPBXBALLUDF-QORHGLQKSA-N 192064 2288 InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C05453 CPD-10503 cpd03237 MNXM709 3alpha,7alpha,12alpha-Trihydroxycoprostane 3alpha,7alpha,12alpha-Trihydroxycoprostane C27H48O3 420 ModelSEED 0 1 0 null 0 -83.49 7.12544 25:18.3 25:-1.47;29:-0.73;30:-0.16 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C)C RIVQQZVHIVNQFH-XJZYBRFWSA-N HMDB01457 192078;192087 16496;12179;1697;20221;20667;28597;57793 InChI=1S/C27H48O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C05454 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP cpd03238 MNXM595 7alpha-Hydroxycholest-4-en-3-one 7alpha-Hydroxycholest-4-en-3-one C27H44O2 400 ModelSEED 0 1 0 null 0 -19.26 6.84542 21:19.81;14:19.95 14:-0.64;23:-5.15 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)CC2=CC(=O)CC[C@]12C)C)C IOIZWEJGGCZDOL-RQDYSCIWSA-N HMDB01993;HMDB01331 192136 17899;12262;20800;2292;58317 InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24-,25+,26+,27-/m1/s1 C05455 CPD-1087 cpd03239 MNXM942 7alpha,12alpha-Dihydroxycholest-4-en-3-one 7alpha,12alpha-Dihydroxycholest-4-en-3-one C27H44O3 416 ModelSEED 0 1 0 null 0 -59.1 6.8079 21:19.81;10:19.95 10:-0.82;26:-5.15;19:-0.18 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)CC2=CC(=O)CC[C@]12C)C)C UQPYXHJTHPHOMM-NIBOIBLTSA-N 192195 28477;20797;2289 InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3/t17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C17339 CPD-7237 cpd03240 MNXM8215 7alpha,12alpha-Dihydroxy-5alpha-cholestan-3-one 7alpha,12alpha-Dihydroxy-5alpha-cholestan-3-one C27H46O3 418 ModelSEED 0 1 0 null 0 -76.93 7.1029 21:19.99 19:-0.18;10:-0.8;26:-7.35 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@@H]2[C@]1(C)CCC(=O)C2)C)C HHVQPBXBALLUDF-SVWKRCSNSA-N 2287 InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17?,18-,20?,21?,22?,23-,24+,25?,26?,27?/m1/s1 C05458 cpd03241 MNXM2747 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl-CoA 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl-CoA C48H75N7O20P3S 1194 ModelSEED -3 1 0 null 0 -841.77 8.0849 55:2.01;67:1.46;51:2.62;44:12.78;68:6.72 74:-3.48;77:3.94;73:-9.18;44:-3.77 null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CC/C=C(/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)\C)C)C)O)C QVDPWQVOSKJUES-JMOYVIBVSA-J 192342 52432;59879 InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/b26-9+/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C05460 CPD-7243 cpd03242 MNXM10922 Chenodeoxyglycocholoyl-CoA Chenodeoxyglycocholoyl-CoA C45H71N7O19P3S 1138 ModelSEED -3 1 0 null 0 -825.23 8.06449 52:2.01;64:1.46;48:2.62;41:12.78;65:6.72 71:-3.48;74:3.94;70:-9.18;41:-3.77 null null null null HMDB06897 cpd03243 MNXM2379 Chenodeoxyglycocholate Chenodeoxyglycocholate C26H42NO5 448 ModelSEED -1 1 0 null 0 -156.73 7.17299 26:18.3;27:15.79;31:3.27 26:-1.43;14:-0.54;27:-4.09 null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCC(=O)[O-])C)C)O)C GHCZAUBVMUEKKP-GYPHWSFCSA-M HMDB06898 36252;58664;59452;36274;3591;41520;5463 InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-1/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 C05466 gdchola GLYCOCHENODEOXYCHOLIC_ACID cpd03244 MNXM9132 TDCA Taurodeoxycholate C26H44NO6S 498 ModelSEED -1 1 0 null 0 -195.763 7.21368 26:18.3;32:-1.02;27:15.43 15:-0.04;26:-1.57;27:-0.54 null null null O[C@@H]1CC[C@]2([C@@H](C1)CC[CH]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCS(=O)(=O)[O-])C)C)C AWDRATDZQPNJFN-VAYUFCLWSA-M HMDB00896;HMDB04011 36261;9410 InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 C05463 tdechola CPD-12457 cpd03245 MNXM8677 GDCA Glycodeoxycholate C26H42NO5 448 ModelSEED -1 1 0 null 0 -156.73 7.17299 26:18.3;31:3.27;27:15.84 26:-1.4;27:-4.09;15:-0.35 null null null O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCC(=O)[O-])C)C)C WVULKSPCQVQLCU-BUXLTGKBSA-M 27471;1686;20208;5465;82982 InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-1/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 C05464 GLYCODEOXYCHOLIC_ACID cpd03246 MNXM1779 TCDCA Taurochenodeoxycholate C26H44NO6S 498 ModelSEED -1 1 0 null 0 -195.763 7.21368 26:18.3;27:15.39;32:-1.06 27:-0.12;26:-1.59;14:-0.61 null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCS(=O)(=O)[O-])C)C)O)C BHTRKEVKTKCXOH-BJLOMENOSA-M HMDB00951 16525;13961;23096;3590;46136;9407;57802 InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1 C05465 tdchola CPD-7283 cpd03247 MNXM2379 GCDCA Glycochenodeoxycholate C26H42NO5 448 ModelSEED -1 1 0 null 0 -156.73 7.17299 26:18.3;27:15.79;31:3.27 26:-1.43;14:-0.54;27:-4.09 null null null null GHCZAUBVMUEKKP-GYPHWSFCSA-M HMDB06898 36252;58664;59452;36274;3591;41520;5463 InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-1/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 C05466 gdchola GLYCOCHENODEOXYCHOLIC_ACID cpd03248 MNXM873 3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-CoA 3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-CoA C48H75N7O21P3S 1210 ModelSEED -3 1 0 null 0 -892.04 8.08938 57:2.01;69:1.46;53:2.62;28:12.43;70:6.72 76:-3.48;79:3.94;75:-9.18 null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)[CH](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C)C)C)O)C AWLXQJGPNLCTLM-YFXOTMPNSA-J 192339 27379;1693;20214;58507 InChI=1S/C48H78N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-30,32-34,36,38-40,44,56,58-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-4/t24-,25?,26+,27-,28-,29+,30+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C05467 CPD-7257 cpd03249 MNXM38389 5beta-Cyprinolsulfate 5beta-Cyprinolsulfate C27H47O8S 531 ModelSEED -1 1 0 null 0 -270.45 7.16265 26:18.3;34:-1.78;32:15.41 32:-2.62;19:-0.14;10:-0.68;26:-1.25 null null null OC[CH](COS(=O)(=O)[O-])CCC[CH]([CH]1CC[CH]2C1(C)[C@@H](O)C[CH]1[CH]2[C@H](O)C[CH]2C1(C)CC[C@H](C2)O)C KAOLEMQCYWHOJQ-SWNQZQHISA-M 2149 InChI=1S/C27H48O8S/c1-16(5-4-6-17(14-28)15-35-36(32,33)34)20-7-8-21-25-22(13-24(31)27(20,21)3)26(2)10-9-19(29)11-18(26)12-23(25)30/h16-25,28-31H,4-15H2,1-3H3,(H,32,33,34)/p-1/t16-,17?,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C05468 cpd03250 MNXM2461 4,5beta-Dihydrocortisone 4,5beta-Dihydrocortisone C21H30O5 362 ModelSEED 0 1 0 null 0 -142.05 7.14186 24:14.09;8:17.92;15:12.75 19:-7.66;24:-3.23;26:-7.08;21:-8.62;15:-3.77 null null null OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2 YCLWEYIBFOLMEM-FNLRALKVSA-N HMDB06758 18093;11927;1753;20277;785;86389;734 InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3/t12-,14+,15+,18-,19+,20+,21+/m1/s1 C05469;C05473 CPD-287 cpd03251 MNXM4129 Urocortisone Urocortisone C21H32O5 364 ModelSEED 0 1 0 null 0 -148.61 7.13277 26:18.3;8:17.93;24:14.09;15:12.75 21:-8.59;19:-7.41;24:-3.23;26:-1.36;15:-3.77 null null null OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O SYGWGHVTLUBCEM-ZIZPXRJBSA-N HMDB00903 9901 InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2H3/t12-,13-,14+,15+,18-,19+,20+,21+/m1/s1 C05470 UROCORTISONE cpd03252 MNXM3786 5beta-Pregnane-11beta,17alpha,21-triol-3,20-dione 5beta-Pregnane-11beta,17alpha,21-triol-3,20-dione C21H32O5 364 ModelSEED 0 1 0 null 0 -148.61 7.13277 19:14.96;23:19.55;15:12.76;24:14.04 21:-8.58;26:-7.33;24:-3.23;19:-2.84;15:-3.77 null null null OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2 ACSFOIGNUQUIGE-AIPUTVCKSA-N HMDB03259;HMDB12460 732 InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-16,18,22,24,26H,3-11H2,1-2H3/t12-,14+,15+,16+,18-,19+,20+,21+/m1/s1 C05471 cpd03253 MNXM4114 Urocortisol Urocortisol C21H34O5 366 ModelSEED 0 1 0 null 0 -155.17 7.14439 26:18.3;19:14.96;15:12.76;24:14.04 21:-8.56;24:-3.23;19:-2.84;26:-1.36;15:-3.77 null null null OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O AODPIQQILQLWGS-GXBDJPPSSA-N HMDB00949 28320;27249;9900 InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18-,19+,20+,21+/m1/s1 C05472 UROCORTISOL cpd03254 MNXM2461 11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al 11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al C21H30O5 362 ModelSEED 0 1 0 null 0 -136.19 7.12404 24:19.65;3:16.82;16:14.94;19:14 11:-6.88;16:-2.85;19:-3.21;26:-7.46;15:-8.14 null null null OCC(=O)[C@H]1CC[C@@H]2[C@]1(C=O)C[C@H](O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2 YCLWEYIBFOLMEM-FNLRALKVSA-N HMDB06758 18093;11927;1753;20277;785;86389;734 InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3/t12-,14+,15+,18-,19+,20+,21+/m1/s1 C05469;C05473 CPD-287 cpd03255 MNXM5532 3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al 3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al C21H32O5 364 ModelSEED 0 1 0 null 0 -142.75 7.13998 26:18.3;3:16.82;16:14.94;19:14 16:-2.85;19:-3.21;15:-8.07;11:-7.06;26:-1.36 null null null OCC(=O)[C@H]1CC[C@@H]2[C@]1(C=O)C[C@H](O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O YWTDWORQGPLRLL-RXKIGOLRSA-N 1684 InChI=1S/C21H32O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h11-17,19,22,24-25H,2-10H2,1H3/t12-,13-,14+,15+,16-,17+,19-,20+,21-/m1/s1 C05474 cpd03256 MNXM3432 5beta-Pregnane-11beta,21-diol-3,20-dione 5beta-Pregnane-11beta,21-diol-3,20-dione C21H32O4 348 ModelSEED 0 1 0 null 0 -109.44 7.12465 25:14.06 24:-8.05;25:-3.21;22:-7.26;11:-0.29 null null null OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2 CTTOFMJLOGMZRN-BBWLNIHDSA-N 86381;735 InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12,14-17,19,22,24H,3-11H2,1-2H3/t12-,14+,15+,16-,17+,19-,20+,21+/m1/s1 C05475 cpd03257 MNXM3368 Tetrahydrocorticosterone Tetrahydrocorticosterone C21H34O4 350 ModelSEED 0 1 0 null 0 -116 7.14059 22:18.3;25:14.06 25:-3.21;24:-7.95;22:-1.39;11:-0.25 null null null OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O RHQQHZQUAMFINJ-DTDWNVJFSA-N HMDB00268 9481 InChI=1S/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-17,19,22-24H,3-11H2,1-2H3/t12-,13-,14+,15+,16-,17+,19-,20+,21+/m1/s1 C05476 cpd03258 MNXM3825 21-Hydroxy-5beta-pregnane-3,11,20-trione 21-Hydroxy-5beta-pregnane-3,11,20-trione C21H30O4 346 ModelSEED 0 1 0 null 0 -102.88 7.12944 25:14.06;16:19.44 24:-8.15;25:-3.21;22:-7.04;11:-7.56 null null null OCC(=O)[CH]1CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CC[CH]2[C@]1(C)CCC(=O)C2 ZDUVZJUTJOBJHS-CRQIWHQQSA-N 1298 InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12,14-16,19,22H,3-11H2,1-2H3/t12?,14-,15-,16?,19+,20-,21-/m0/s1 C05477 cpd03259 MNXM2612 5beta-Pregnane-3alpha,21-diol-11,20-dione 5beta-Pregnane-3alpha,21-diol-11,20-dione C21H32O4 348 ModelSEED 0 1 0 null 0 -109.44 7.12465 22:18.3;10:19.51;25:14.06 25:-3.21;24:-8.07;11:-7.32;22:-1.36 null null null OCC(=O)[CH]1CC[CH]2C1(C)CC(=O)[CH]1[CH]2CC[CH]2C1(C)CC[C@H](C2)O XWYBFXIUISNTQG-LWBRKPSMSA-N 1690 InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,19,22-23H,3-11H2,1-2H3/t12?,13-,14?,15?,16?,19?,20?,21?/m1/s1 C05478 cpd03260 MNXM1534 5beta-Pregnane-3,20-dione 5beta-Pregnane-3,20-dione C21H32O2 316 ModelSEED 0 1 0 null 0 -33.37 7.18652 22:19.34 23:-7.66;21:-7.05 null null null O=C1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C XMRPGKVKISIQBV-XWOJZHJZSA-N 30154;12180;2151;41572 InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1 C05479 CPD-5962 cpd03261 MNXM90393 3alpha-Hydroxy-5beta-pregnane-20-one 3alpha-Hydroxy-5beta-pregnane-20-one C21H34O2 318 ModelSEED 0 1 0 null 0 -39.93 7.19143 21:18.3;22:19.4 23:-7.36;21:-1.36 null null null O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C AURFZBICLPNKBZ-YZRLXODZSA-N HMDB62782 1712 InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16+,17-,18+,19+,20+,21-/m1/s1 C05480 cpd03262 MNXM47707 Cortolone Cortolone C21H34O5 366 ModelSEED 0 1 0 null 0 -156.63 7.13993 26:18.3;15:13.2;8:17.79;24:15.74;21:14.41 19:-7.44;24:-2.9;26:-1.36;21:-3.45;15:-3.45 null null null OC[C@@H]([C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)O JXCOSKURGJMQSG-AZQJGLEESA-N HMDB03128 3899 InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3/t12-,13-,14+,15+,17+,18-,19+,20+,21+/m1/s1 C05481 CORTOLONE cpd03263 MNXM47706 Cortol Cortol C21H36O5 368 ModelSEED 0 1 0 null 0 -163.19 7.15375 26:18.3;19:14.96;21:14.3;15:13.2;24:15.8 15:-3.44;24:-2.9;19:-2.84;26:-1.36;21:-3.45 null null null OC[C@@H]([C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)O FFPUNPBUZDTHJI-XPOJVAQCSA-N HMDB03180 3898 InChI=1S/C21H36O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-18,22-26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17+,18-,19+,20+,21+/m1/s1 C05482 CORTOL cpd03264 MNXM166263 3alpha,20alpha,21-Trihydroxy-5beta-pregnane-11-one 3alpha,20alpha,21-Trihydroxy-5beta-pregnane-11-one C21H34O4 350 ModelSEED 0 1 0 null 0 -117.46 7.12959 22:18.3;24:14.21;25:15.75 24:-3.09;25:-2.88;11:-7.44;22:-1.36 null null null OC[CH]([CH]1CC[CH]2C1(C)CC(=O)[CH]1[CH]2CC[CH]2C1(C)CC[C@H](C2)O)O NGYONPIMXAHRCT-GSAWHMRWSA-N 1689 InChI=1S/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,18-19,22-23,25H,3-11H2,1-2H3/t12?,13-,14?,15?,16?,18?,19?,20?,21?/m1/s1 cpd03265 MNXM78000 Diol Diol C21H36O2 320 ModelSEED 0 1 0 null 0 -47.95 7.19411 23:18.3;20:19 23:-1.53;20:-0.87 null null null O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](O)C)C)C YWYQTGBBEZQBGO-BERLURQNSA-N HMDB04025 8387 InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15+,16-,17+,18-,19-,20-,21+/m0/s1 C05484 PREGNANEDIOL cpd03266 MNXM4305 21-Hydroxypregnenolone 21-Hydroxypregnenolone C21H32O3 332 ModelSEED 0 1 0 null 0 -56.78 6.87803 22:14.06;24:18.2 22:-3.21;24:-1.4;19:-7.95 null null null OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[CH](C2)O MOIQRAOBRXUWGN-WPWXJNKXSA-N HMDB04026 28043;1299;19802 InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3/t14-,15-,16-,17-,18+,20-,21-/m0/s1 C05485 cpd03267 MNXM3796 17alpha,21-Dihydroxypregnenolone 17alpha,21-Dihydroxypregnenolone C21H32O4 348 ModelSEED 0 1 0 null 0 -95.95 6.88644 23:14.1;15:12.76;25:18.2 25:-1.4;20:-8.56;23:-3.23;15:-3.77 null null null OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O JNHJGXQUDOYJAK-IYRCEVNGSA-N HMDB06762 27832;19170;786 InChI=1S/C21H32O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h3,14-17,22-23,25H,4-12H2,1-2H3/t14-,15+,16-,17-,19-,20-,21-/m0/s1 C05487 cpd03268 MNXM1399 Cortodoxone Cortodoxone C21H30O4 346 ModelSEED 0 1 0 null 0 -90.94 6.88766 23:14.1;15:12.76;22:19.87 20:-8.56;23:-3.23;25:-4.82;15:-3.77 null null null OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C WHBHBVVOGNECLV-OBQKJFGGSA-N 193966;193998 28324;19124;714 InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1 C05488 11-DEOXY-CORTISOL cpd03269 MNXM33191 11beta,17alpha,21-Trihydroxypregnenolone 11beta,17alpha,21-Trihydroxypregnenolone C21H32O5 364 ModelSEED 0 1 0 null 0 -135.79 6.83806 19:14.96;24:14.03;15:12.76;26:18.2 19:-2.85;26:-1.4;21:-8.56;24:-3.23;15:-3.77 null null null OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O HAFVWTUQBYRPOB-HCMGWXKDSA-N 27783;19130;733 InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h3,13-16,18,22-24,26H,4-11H2,1-2H3/t13-,14-,15-,16-,18+,19-,20-,21-/m0/s1 C05489 cpd03270 MNXM2764 11-Dehydrocorticosterone 11-Dehydrocorticosterone C21H28O4 344 ModelSEED 0 1 0 null 0 -85.05 6.82665 16:19.4;25:14.06 25:-3.21;24:-8.1;11:-7.42;22:-4.87 null null null OCC(=O)[CH]1CC[CH]2C1(C)CC(=O)[CH]1[CH]2CCC2=CC(=O)CCC12C FUFLCEKSBBHCMO-KJQYFISQSA-N HMDB04029 78600;711 InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-16,19,22H,3-8,10-11H2,1-2H3/t14-,15-,16+,19+,20-,21-/m0/s1 C05490 cpd03271 MNXM3472 21-Deoxycortisol 21-Deoxycortisol C21H30O4 346 ModelSEED 0 1 0 null 0 -94.55 6.82811 19:12.84;21:19.52;17:14.9;22:17.6 25:-4.84;17:-2.85;19:-3.74;23:-7.96 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C LCZBQMKVFQNSJR-AVOSZYNGSA-N HMDB04030 28697;1297;19801 InChI=1S/C21H30O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16-,17?,18+,19-,20-,21-/m0/s1 C05497 cpd03272 MNXM3787 11beta-Hydroxyprogesterone 11beta-Hydroxyprogesterone C21H30O3 330 ModelSEED 0 1 0 null 0 -55.38 6.82195 23:19.32 24:-7.36;22:-4.85;11:-0.26 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C BFZHCUBIASXHPK-ATWVFEABSA-N 28247;19133;737 InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19+,20-,21+/m0/s1 C05498 cpd03273 MNXM4163 17alpha,20alpha-Dihydroxycholesterol 17alpha,20alpha-Dihydroxycholesterol C27H46O3 418 ModelSEED 0 1 0 null 0 -63.06 6.91477 24:18.2;17:14.76;12:13.3 24:-1.4;12:-3.49;17:-3.26 null null null CC(CCC[C@@]([C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)(O)C)C PRZXKPDANWDCNC-LUWBJXLVSA-N InChI=1S/C27H46O3/c1-18(2)7-6-13-26(5,29)27(30)16-12-23-21-9-8-19-17-20(28)10-14-24(19,3)22(21)11-15-25(23,27)4/h8,18,20-23,28-30H,6-7,9-17H2,1-5H3/t20-,21+,22-,23-,24-,25-,26-,27+/m0/s1 C05499 cpd03274 MNXM3824 20alpha-Hydroxycholesterol 20alpha-Hydroxycholesterol C27H46O2 402 ModelSEED 0 1 0 null 0 -23.89 6.90639 26:18.2 26:-1.43;20:-0.26 null null null CC(CCC[C@@]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)(O)C)C MCKLJFJEQRYRQT-APGJSSKUSA-N HMDB06283 1296;43170 InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1 C05500 2-HYDROXY-CHOLESTEROL cpd03275 MNXM1200 20alpha,22beta-Dihydroxycholesterol 20alpha,22beta-Dihydroxycholesterol C27H46O3 418 ModelSEED 0 1 0 null 0 -61.93 6.91443 29:13.71;30:15.05;25:18.2 25:-1.4;30:-3.2;29:-3.26 null null null CC(CC[C@H]([C@@]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)(O)C)O)C ISBSSBGEYIBVTO-TYKWNDPBSA-N 193086 1294 InChI=1S/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t19-,20-,21-,22-,23-,24+,25-,26-,27+/m0/s1 C05501 20A-20B-DIHYDROXY-CHOLESTEROL cpd03276 MNXM90173 22beta-Hydroxycholesterol 22beta-Hydroxycholesterol C27H46O2 402 ModelSEED 0 1 0 null 0 -22.47 6.91073 25:18.2;24:19.48 24:-0.73;25:-1.5 null null null CC(CC[C@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)O)C RZPAXNJLEKLXNO-GFKLAVDKSA-N HMDB04035 193019 67237 InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25+,26-,27+/m0/s1 C05502 CPD-14702 cpd03277 MNXM5427 Estradiol-17beta 3-glucuronide Estradiol-17beta 3-glucuronide C24H31O8 447 ModelSEED -1 1 0 null 0 -225.24 4.64004 29:14.96;26:12.67;31:3.3;30:13.62;18:19.38 26:-3.74;30:-3.54;22:-4.38;20:-8.39;18:-0.88;29:-3.52 null null null O[C@@H]1[C@@H](O)[C@H](Oc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CC[C@@H]3O)C)O[C@@H]([C@H]1O)C(=O)[O-] MUOHJTRCBBDUOW-QXYWQCSFSA-M 136641;36489;23964;4865 InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/p-1/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1 C05503 cpd03278 MNXM164763 16-Glucuronide-estriol 16-Glucuronide-estriol C24H31O9 463 ModelSEED -1 1 0 null 0 -265.08 4.64847 14:14.03;27:10.32;32:3.46;31:13.45;26:12.65;30:14.99 26:-3.74;14:-3.3;15:-3.86;31:-3.54;27:-5.45;30:-3.52 null null null [O-]C(=O)[C@H]1O[C@@H](O[C@@H]2C[C@@H]3[C@]([C@H]2O)(C)CC[C@H]2[C@H]3CCc3c2ccc(c3)O)[C@@H]([C@H]([C@@H]1O)O)O FQYGGFDZJFIDPU-JRSYHJKYSA-M HMDB06766 136650;766 InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1 C05504 cpd03279 MNXM935 din Deoxyinosine C10H12N4O4 252 ModelSEED 0 1 0 null 0 -61.24 2.68998 17:14.1;14:8.93;18:14.94 7:-4.44;14:-5.14;17:-3.14;6:-2.76;18:-2.9;9:3.02 null null null OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc[nH]c2=O VGONTNSXDCQUGY-RRKCRQDMSA-N HMDB00071 28997;19248;23629;39841;43293;43436;43437;4413 InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1 C05512 din DEOXYINOSINE cpd03280 MNXM4401 5-Ureido-4-imidazole carboxylate 5-Ureido-4-imidazole carboxylate C5H5N4O3 169 ModelSEED -1 1 0 null 0 -88.85 1.51548 7:1.63;12:16.08;3:12.1;9:18.03 12:-1.43;4:5.2;9:-0.25 null null null NC(=O)Nc1[nH]cnc1C(=O)[O-] PQSKWIHIUOGLHX-UHFFFAOYSA-M 27580;20631;2126 InChI=1S/C5H6N4O3/c6-5(12)9-3-2(4(10)11)7-1-8-3/h1H,(H,7,8)(H,10,11)(H3,6,9,12)/p-1 C05515 5-UREIDO-4-IMIDAZOLE_CARBOXYLATE cpd03281 MNXM4389 5-Amino-4-imidazole carboxylate 5-Amino-4-imidazole carboxylate C4H5N3O2 127 ModelSEED 0 1 0 null 0 -42.15 1.50634 7:2.12;3:14.7 4:7.49;9:-3.26 null null null [O-]C(=O)c1c(N)nc[nH]1 PWCLNQLPYQVWAB-UHFFFAOYSA-N 28280;2029;20545 InChI=1S/C4H5N3O2/c5-3-2(4(8)9)6-1-7-3/h1H,5H2,(H,6,7)(H,8,9) C05516 4-AMINO-5-IMIDAZOLE_CARBOXYLATE cpd03282 MNXM2125 thr-LA L-Allothreonine C4H9NO3 119 ModelSEED 0 1 0 null 0 -124.34 0.414886 8:15.05;1:2.21 7:9;8:-2.87 null null null [O-]C(=O)[C@@H]([NH3+])[C@@H](O)C AYFVYJQAPQTCCC-HRFVKAFMSA-N HMDB04041 28718;21221;40698;6174;38262;58585 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 C05519 athr__L L-ALLO-THREONINE cpd03283 MNXM6691 2-Amino-3-oxoadipate 2-Amino-3-oxoadipate C6H8NO5 174 ModelSEED -1 1 0 null 0 -192.53 0.417546 8:4.04;2:17.77;10:1.58 11:7.24;12:-8.17 null null null [O-]C(=O)CCC(=O)[CH](C(=O)[O-])[NH3+] HXWZRYKURKEOSO-UHFFFAOYSA-M HMDB60273 28095;19449;997 InChI=1S/C6H9NO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2,7H2,(H,9,10)(H,11,12)/p-1 C05520 2-AMINO-3-KETOADIPATE cpd03284 MNXM2484 3-Sulfinopyruvate 3-Sulfinopyruvate C3H2O5S 150 ModelSEED -2 1 0 null 0 10000000 10000000 6:1.86;2:9.34 4:-9.9 null null null [O-]S(=O)CC(=O)C(=O)[O-] JXYLQEMXCAAMOL-UHFFFAOYSA-L HMDB01405;HMDB02332 1665 InChI=1S/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8)/p-2 C05527 3-SULFINYL-PYRUVATE cpd03285 MNXM594 3spyr 3-Sulfopyruvate C3H2O6S 166 ModelSEED -2 1 0 null 0 -231.172 0.793476 3:-1.76;9:2.06;2:18.41 null null null [O-]C(=O)C(=O)CS(=O)(=O)[O-] BUTHMSUEBYPMKJ-UHFFFAOYSA-L HMDB04045;HMDB60174 16894;11891;1669;45736;57940 InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)/p-2 C05528 3spyr CPD-380 cpd03287 MNXM2929 oxag Oxaloglutarate C7H5O7 201 ModelSEED -3 1 0 null 0 -266.92 0.480648 10:2.55;8:4.99;13:3.71 6:-9.95 null null null [O-]C(=O)CC[CH](C(=O)C(=O)[O-])C(=O)[O-] PYOHERBGXSPHQI-UHFFFAOYSA-K 7814 InChI=1S/C7H8O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-3 C05533 oxag OXALO-GLUTARATE cpd03288 MNXM587858 N-Succinyl-2-amino-6-oxopimelate N-Succinyl-2-amino-6-oxopimelate C11H12NO8 286 ModelSEED -3 1 0 null 0 -294.26 0.936182 2:15.21;17:4.31;19:3.26;7:2.59 16:-9.66;2:-4.42 null null null O=C(N[CH](C(=O)[O-])CCCC(=O)C(=O)[O-])CCC(=O)[O-] SDVXSCSNVVZWDD-UHFFFAOYSA-K 7341 InChI=1S/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/p-3 C05537 cpd03289 MNXM1872 acamoxm L-2-Acetamido-6-oxopimelate C9H11NO6 229 ModelSEED -2 1 0 null 0 -218.05 0.838672 15:3.43;7:2.72;3:15.33 14:-9.66;3:-4.36 null null null CC(=O)N[C@H](C(=O)[O-])CCCC(=O)C(=O)[O-] RVHKMLVNOXVQRH-LURJTMIESA-L 17355;13046;21194;6155;7148;58117 InChI=1S/C9H13NO6/c1-5(11)10-6(8(13)14)3-2-4-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/p-2/t6-/m0/s1 C05539 acamoxm;nal2a6o N-ACETYL-L-2-AMINO-6-OXO-PIMELATE cpd03290 MNXM78106 Procollagen 5-(D-galactosyl)-L-lysine Procollagen 5-(D-galactosyl)-L-lysine C12H25N2O8 325 ModelSEED 1 1 0 null 0 -280.56 1.66837 null null null OC[C@H]1O[C@@H](O[C@H](CC[C@@H](C(=O)N*)NC(=O)*)C[NH3+])[C@@H]([C@H]([C@H]1O)O)O 8439 C04487 cpd03291 MNXM2603 2-Oxo-6-acetamidocaproate 2-Oxo-6-acetamidocaproate C8H12NO4 186 ModelSEED -1 1 0 null 0 -138.41 0.834842 7:3.36;10:15.51 5:-9.66;10:-0.39 null null null CC(=O)NCCCCC(=O)C(=O)[O-] NGCXIFFZXAZRAF-UHFFFAOYSA-M HMDB12150 28376;20690;2163;79192 InChI=1S/C8H13NO4/c1-6(10)9-5-3-2-4-7(11)8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)/p-1 C05548 2-KETO-6-ACETAMIDOCAPROATE cpd03292 MNXM1812 Penicillin G Penicillin G C16H17N2O4S 333 ModelSEED -1 1 0 null 0 -86.91 1.96263 11:3.03;13:14.93 3:-6.11;13:-4.75 null null null O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C JGSARLDLIJGVTE-MBNYWOFBSA-M HMDB15186 18208;14743;25866;45073;7962;51354 InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/t11-,12+,14-/m1/s1 C05551 peng PENICILLIN-G cpd03293 MNXM44319 Biocytin Biocytin C16H28N4O4S 372 ModelSEED 0 1 0 null 0 -135.91 2.49116 24:2.25;15:15.73;6:13.49 23:9.53;15:-0.29;6:-0.35 null null null O=C(NCCCC[C@@H](C(=O)[O-])[NH3+])CCCC[C@@H]1SC[CH]2[CH]1NC(=O)N2 BAQMYDQNMFBZNA-MNXVOIDGSA-N HMDB03134 3065953;3065957;3076887 27870;21872;21882;7415 InChI=1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/t10-,11-,12-,14-/m0/s1 C05552 CPD-17700 cpd03294 MNXM1464 abtn Aerobactin C22H33N4O13 561 ModelSEED -3 1 0 null 0 -448.62 3.15753 35:3.17;1:8.11;38:3.79;12:2.63;33:8.71;36:13.54 33:-5.68;1:-5.68;21:-4.47;14:-4.47;36:-3.97 null null null ON(C(=O)C)CCCC[C@@H](C(=O)[O-])NC(=O)CC(C(=O)[O-])(CC(=O)N[C@H](C(=O)[O-])CCCCN(C(=O)C)O)O KDHHWXGBNUCREU-HOTGVXAUSA-K HMDB04051 18157;13745;2499;58396 InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/p-3/t15-,16-/m0/s1 C05554 arbtn_fe3 AEROBACTIN;CPD0-2234 cpd03295 MNXM1758 ACV ACV C14H24N3O6S 362 ModelSEED -1 1 0 null 0 -218.094 1.64697 17:3.41;3:15.07;5:15.87;23:1.93;8:10.04 8:-9.63;5:-4.74;3:-4.33;22:9.15 null null null SC[CH](C(=O)N[C@@H](C(=O)[O-])C(C)C)NC(=O)CCC[C@@H](C(=O)[O-])[NH3+] BYEIJZFKOAXBBV-ATZCPNFKSA-M 561052 28496;10536;12538;12540;23603;40570;58572 InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/p-1/t8-,9-,11+/m0/s1 C05556 N-5S-5-AMINO-5-CARBOXYPENTANOYL-L-CY cpd03296 MNXM1192 Isopenicillin N Isopenicillin N C14H20N3O6S 358 ModelSEED -1 1 0 null 0 -199.54 1.8467 10:14.94;23:1.82;13:3.13 10:-4.69;1:-6.11;22:9.23 null null null O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C)CCC[C@@H](C(=O)[O-])[NH3+] MIFYHUACUWQUKT-GTQWGBSQSA-M 18165;14472;43447;6036;58399 InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-1/t6-,8+,9-,11+/m0/s1 C05557 ISOPENICILLIN-N cpd03297 MNXM38010 alpha-Aminoadipoyl-C6-AMP alpha-Aminoadipoyl-C6-AMP C16H22N6O10P 489 ModelSEED -1 1 0 null 0 -342.86 3.09506 32:1.87;22:0.77;14:12.87;18:14.27 18:-3.51;14:-3.66;9:-3.48;31:9.53;15:3.93;6:-9.18 null null null O=C(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])CCC[C@@H](C(=O)[O-])[NH3+] POJWEBKSMOTPNS-SBZSCLMQSA-M HMDB06941 6163 InChI=1S/C16H23N6O10P/c17-7(16(26)27)2-1-3-9(23)32-33(28,29)30-4-8-11(24)12(25)15(31-8)22-6-21-10-13(18)19-5-20-14(10)22/h5-8,11-12,15,24-25H,1-4,17H2,(H,26,27)(H,28,29)(H2,18,19,20)/p-1/t7-,8+,11+,12+,15+/m0/s1 C05560 cpd03298 MNXM57187 Imidazole-4-methanol Imidazole-4-methanol C4H6N2O 98 ModelSEED 0 1 0 null 0 -2.86 1.10596 3:12.32;7:15.36 7:-3.05;5:6.49 null null null OCc1c[nH]cn1 QDYTUZCWBJRHKK-UHFFFAOYSA-N 28182;24778;5876 InChI=1S/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6) C05562 cpd03299 MNXM4617 Hydantoin-propionate Hydantoin-propionate C6H7N2O4 171 ModelSEED -1 1 0 null 0 -151.46 1.43087 2:18.72;11:3.92;6:9.34;1:16.1 2:-3.33;6:-5.76 null null null [O-]C(=O)CCc1[nH]c(nc1O)[O-] VWFWNXQAMGDPGG-UHFFFAOYSA-M HMDB01212 133476;28297;24626;24627;5774 InChI=1S/C6H8N2O4/c9-4(10)2-1-3-5(11)8-6(12)7-3/h3H,1-2H2,(H,9,10)(H2,7,8,11,12)/p-1 C05565 HYDANTOIN-5-PROPIONATE cpd03300 MNXM57189 Imidazole lactate Imidazole lactate C6H7N2O3 155 ModelSEED -1 1 0 null 0 -80.88 1.122 10:3.39;9:14.26;4:12.89 9:-3.73;6:6.74 null null null [O-]C(=O)[CH](Cc1c[nH]cn1)O ACZFBYCNAVEFLC-UHFFFAOYSA-M HMDB02320 24773;27487;1119;24774;5873;70808 InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/p-1 C05568 IMIDAZOLE-LACTATE cpd03301 MNXM2372 Ergothioneine Ergothioneine C9H15N3O2S 229 ModelSEED 0 1 0 null 0 13.566 2.36958 6:16.39;10:1.87;15:7.85 4:5.07 null null null [O-]C(=O)[C@@H]([N+](C)(C)C)Cc1[nH]c([nH+]c1)[S-] SSISHJJTAXXQAX-ZETCQYMHSA-O 549260;549261 134344;4828;82707 InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1 C05570 Ergothioneine cpd03302 MNXM13037 Thiourocanic acid Thiourocanic acid C6H5N2O2S 169 ModelSEED -1 1 0 null 0 -24.354 1.48976 11:7.82;9:3.61;6:17.15 4:4.79 null null null [O-]C(=O)/C=C/c1c[nH+]c([nH]1)[S-] ZBKFFCZXHBPGFK-OWOJBTEDSA-M 9572 InChI=1S/C6H6N2O2S/c9-5(10)2-1-4-3-7-6(11)8-4/h1-3H,(H,9,10)(H2,7,8,11)/p-1/b2-1+ C05571 cpd03303 MNXM4374 4-Oxoglutaramate 4-Oxoglutaramate C5H6NO4 144 ModelSEED -1 1 0 null 0 -146.46 0.660992 2:16.96;9:3.91;6:14.53 4:-8.33;6:-2.27 null null null [O-]C(=O)CCC(=O)C(=O)N UGKYJAWJZICPEX-UHFFFAOYSA-M 27467;20466;30883;1922;20467 InChI=1S/C5H7NO4/c6-5(10)3(7)1-2-4(8)9/h1-2H2,(H2,6,10)(H,8,9)/p-1 C05572 4ogm 4-OXOGLUTARAMATE cpd03304 MNXM18757 Isoglutamate Isoglutamate C5H8NO4 146 ModelSEED -1 1 0 null 0 -164.13 0.376755 1:3.18;7:3.96 10:10.64 null null null [NH3+]C(CC(=O)[O-])CC(=O)[O-] BBJIPMIXTXKYLZ-UHFFFAOYSA-M 28791;24896;40885;6018;66948 InChI=1S/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1 C05574 CPD-14555 cpd03305 MNXM2541 Hercynine Hercynine C9H15N3O2 197 ModelSEED 0 1 0 null 0 11.07 2.25274 10:2.01;6:13.04 4:6.45 null null null [O-]C(=O)[C@@H]([N+](C)(C)C)Cc1nc[nH]c1 GPPYTCRVKHULJH-QMMMGPOBSA-N 15781;12673;21909;7460;67049 InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/t8-/m0/s1 C05575 CPD-15280 cpd03306 MNXM2931 3,4-Dihydroxyphenylethyleneglycol 3,4-Dihydroxyphenylethyleneglycol C8H10O4 170 ModelSEED 0 1 0 null 0 -123.66 1.16118 11:15.74;12:12.43;10:8.62;8:14 12:-6.29;8:-3.32;11:-2.9;10:-6.3 null null null OC[CH](c1ccc(c(c1)O)O)O MTVWFVDWRVYDOR-UHFFFAOYSA-N HMDB00318;HMDB05870 1387 InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2 C05576 34dhoxpeg CPD-11878 cpd03307 MNXM1633 3,4-Dihydroxymandelaldehyde 3,4-Dihydroxymandelaldehyde C8H8O4 168 ModelSEED 0 1 0 null 0 -114.18 1.12089 10:8.61;8:13.37;12:12.37 11:-7.67;12:-6.29;10:-6.3;8:-3.65 null null null O=C[CH](c1ccc(c(c1)O)O)O YUGMCLJIWGEKCK-UHFFFAOYSA-N HMDB06242;HMDB04057 5279533 27852;1382;19883 InChI=1S/C8H8O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-4,8,10-12H C05577 34dhmald DIHYDROXYPHENYLGLYCOLALDEHYDE cpd03308 MNXM2336 DHI DHI C8H7NO2 149 ModelSEED 0 1 0 null 0 -24.55 1.65867 11:8.13;10:11.81;6:17.99 10:-6.33;4:0.6;11:-6.37 null null null Oc1cc2[nH]ccc2cc1O SGNZYJXNUURYCH-UHFFFAOYSA-N HMDB04058 5662666 27404;2002;20514;39961 InChI=1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11H C05578 DIHYDROXYINDOLE cpd03309 MNXM5183 Indole-5,6-quinone Indole-5,6-quinone C8H5NO2 147 ModelSEED 0 1 0 null 0 2.94 2.47777 5:16.86 6:4.11 null null null O=C1C=c2[nH]ccc2=CC1=O IGGVVGHJSQSLFO-UHFFFAOYSA-N HMDB06779 27406;24819;5912 InChI=1S/C8H5NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9H C05579 CPD-12373 cpd03310 MNXM3473 Dihydroxymandelic acid Dihydroxymandelic acid C8H7O5 183 ModelSEED -1 1 0 null 0 -166.88 1.11437 8:13.68;11:2.98;13:12.42;10:8.64 13:-6.29;8:-4.05;10:-6.31 null null null [O-]C(=O)[CH](c1ccc(c(c1)O)O)O RGHMISIYKIHAJW-UHFFFAOYSA-M HMDB01866 27637;1383;19884;53326 InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)/p-1 C05580 CPD-11879 cpd03311 MNXM4183 3-Methoxy-4-hydroxyphenylacetaldehyde 3-Methoxy-4-hydroxyphenylacetaldehyde C9H10O3 166 ModelSEED 0 1 0 null 0 -61.49 1.13667 7:9.94;10:15.36 4:-6.46;12:-7.18;7:-5.1 null null null O=CCc1ccc(c(c1)OC)O GOQGGGANVKPMNH-UHFFFAOYSA-N HMDB05175 28111;1574;20107 InChI=1S/C9H10O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,5-6,11H,4H2,1H3 C05581 3mox4hpac cpd03312 MNXM3287 Homovanillate Homovanillate C9H9O4 181 ModelSEED -1 1 0 null 0 -114.19 1.13024 10:3.74;12:9.95 12:-5.1;9:-6.59 null null null COc1cc(ccc1O)CC(=O)[O-] QRMZSPFSDQBLIX-UHFFFAOYSA-M HMDB00118;HMDB04285 133744;545959;5758 InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)/p-1 C05582 CPD-7651 cpd03313 MNXM1989 3-Methoxy-4-hydroxyphenylglycolaldehyde 3-Methoxy-4-hydroxyphenylglycolaldehyde C9H10O4 182 ModelSEED 0 1 0 null 0 -99.53 1.1642 7:13.15;12:9.9 11:-7.71;10:-6.56;12:-5.1;7:-3.65 null null null O=C[CH](c1ccc(c(c1)OC)O)O VISAJVAPYPFKCL-UHFFFAOYSA-N HMDB04061;HMDB06776 27932;1577;20108 InChI=1S/C9H10O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-5,8,11-12H,1H3 C05583 CPD-11876 cpd03314 MNXM3383 Vanillylmandelic acid Vanillylmandelic acid C9H9O5 197 ModelSEED -1 1 0 null 0 -152.23 1.15792 13:9.91;11:3.11;7:13.51 10:-6.6;13:-5.1;7:-4.06 null null null COc1cc(ccc1O)[CH](C(=O)[O-])O CGQCWMIAEPEHNQ-UHFFFAOYSA-M HMDB00291 20106;27622;1573;20105 InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/p-1 C05584 VANILLYL_MANDELATE cpd03315 MNXM4270 Gentisate aldehyde Gentisate aldehyde C7H6O3 138 ModelSEED 0 1 0 null 0 -79.31 1.10054 10:10.75;6:8.6 6:-6.11;8:-7.3;10:-5.92 null null null O=Cc1cc(O)ccc1O CLFRCXCBWIQVRN-UHFFFAOYSA-N HMDB04062 28508;24217;50203;5322 InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H C05585 HC01522 CPD-16722 cpd03316 MNXM3848 3-Methoxytyramine 3-Methoxytyramine C9H14NO2 168 ModelSEED 1 1 0 null 0 -35.72 1.15181 7:10.39 4:-6.64;12:9.64;7:-5.06 null null null COc1cc(ccc1O)CC[NH3+] DIVQKHQLANKJQO-UHFFFAOYSA-O HMDB00022;HMDB06022 1582 InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3/p+1 C05587 3moxtyr CPD-7650 cpd03317 MNXM3659 L-Metanephrine L-Metanephrine C10H16NO3 198 ModelSEED 1 1 0 null 0 -65.21 1.47709 11:10.05;12:14.22 13:-6.75;4:9.25;11:-5.1;12:-3.18 null null null C[NH2+]C[C@@H](c1ccc(c(c1)OC)O)O JWJCTZKFYGDABJ-VIFPVBQESA-O HMDB04063;HMDB62493 6270;89633 InChI=1S/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3/p+1/t9-/m0/s1 C05588 CPD-11877 cpd03318 MNXM3674 L-Normetanephrine L-Normetanephrine C9H14NO3 184 ModelSEED 1 1 0 null 0 -73.76 1.17242 12:9.99;7:14.23 10:-6.65;11:9.06;12:-5.1;7:-3.18 null null null COc1cc(ccc1O)[C@H](C[NH3+])O YNYAYWLBAHXHLL-QMMMGPOBSA-O HMDB00819 6277;89951 InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3/p+1/t8-/m0/s1 C05589 normete__L CPD-11875 cpd03319 MNXM36363 3-Carboxymethylmuconate 3-Carboxymethylmuconate C8H5O6 197 ModelSEED -3 1 0 null 0 -201.5 1.09858 13:4.63;9:3.41;11:4.02 null null null [O-]C(=O)/C=C/C(=C/C(=O)[O-])/CC(=O)[O-] YISIGATXJQLDCC-WFTYEQLWSA-K 28251;1469;19977 InChI=1S/C8H8O6/c9-6(10)2-1-5(3-7(11)12)4-8(13)14/h1-3H,4H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b2-1+,5-3- C05592 cpd03320 MNXM1639 3-Hydroxyphenylacetate 3-Hydroxyphenylacetate C8H7O3 151 ModelSEED -1 1 0 null 0 -89.36 0.86626 10:4;7:9.47 7:-5.97 null null null [O-]C(=O)Cc1cccc(c1)O FVMDYYGIDFPZAX-UHFFFAOYSA-M HMDB00440 17445;11833;1550;20076;39897;58149 InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C05593 3hoxpac 3-HYDROXYPHENYLACETATE cpd03321 MNXM6093 3-Methoxy-4-hydroxyphenylethyleneglycol 3-Methoxy-4-hydroxyphenylethyleneglycol C9H12O4 184 ModelSEED 0 1 0 null 0 -109.01 1.18977 12:9.91;7:13.85;11:15.7 7:-3.33;10:-6.6;11:-2.9;12:-5.1 null null null OC[CH](c1ccc(c(c1)OC)O)O FBWPWWWZWKPJFL-UHFFFAOYSA-N HMDB01490;HMDB02909;HMDB06775 1576 InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3 C05594 cpd03322 MNXM12339 p-Hydroxyphenylacetylglutamate p-Hydroxyphenylacetylglutamate C13H13NO6 279 ModelSEED -2 1 0 null 0 -196.34 1.1363 12:9.5;16:2.91;19:4.1;8:15.51 8:-4.49;12:-5.96 null null null O=C(Cc1ccc(cc1)O)N[CH](C(=O)[O-])CCC(=O)[O-] CYRKYXZJUIBBJX-UHFFFAOYSA-L HMDB06061 28036;1877;20422 InChI=1S/C13H15NO6/c15-9-3-1-8(2-4-9)7-11(16)14-10(13(19)20)5-6-12(17)18/h1-4,10,15H,5-7H2,(H,14,16)(H,17,18)(H,19,20)/p-2 C05595 cpd03323 MNXM10204 p-Hydroxyphenylacetylglycine p-Hydroxyphenylacetylglycine C10H10NO4 208 ModelSEED -1 1 0 null 0 -119.94 1.09191 14:3.04;12:9.5;8:15.74 12:-5.96;8:-4.18 null null null O=C(Cc1ccc(cc1)O)NCC(=O)[O-] CPPDWYIPKSSNNM-UHFFFAOYSA-M HMDB00735 28595;1878;20423 InChI=1S/C10H11NO4/c12-8-3-1-7(2-4-8)5-9(13)11-6-10(14)15/h1-4,12H,5-6H2,(H,11,13)(H,14,15)/p-1 C05596 cpd03324 MNXM571177 Phenylacetylglutamine Phenylacetylglutamine C13H15N2O4 263 ModelSEED -1 1 0 null 0 -114.42 1.3023 13:15.95;2:15.48;7:3.4 2:-4.49;13:-0.88 null null null null JFLIEFSWGNOPJJ-UHFFFAOYSA-M 8087 InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/p-1 cpd03325 MNXM4775 Phenylacetylglycine Phenylacetylglycine C10H10NO3 192 ModelSEED -1 1 0 null 0 -80.46 1.03148 13:3.49;8:15.65 8:-4.18 null null null O=C(Cc1ccccc1)NCC(=O)[O-] UTYVDVLMYQPLQB-UHFFFAOYSA-M HMDB00821 27480;25983;613592;8088;60874 InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)/p-1 C05598 pheacgly CPD-11715 cpd03326 MNXM1306 2-Hydroxyhepta-2,4-dienedioate 2-Hydroxyhepta-2,4-dienedioate C7H6O5 170 ModelSEED -2 1 0 null 0 -158.35 0.994154 11:4.23;6:11.87;8:3.36 6:-6.09 null null null [O-]C(=O)CC/C=C/C(=O)C(=O)[O-] ZBCBETMBSDTINL-WFTYEQLWSA-L 1162;78626;78627;82686 InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-3,8H,4H2,(H,9,10)(H,11,12)/p-2/b2-1+,5-3- C05600 cpd03327 MNXM1623 4-Hydroxy-2-ketopimelate 4-Hydroxy-2-ketopimelate C7H8O6 188 ModelSEED -2 1 0 null 0 -223.7 0.473115 9:2.84;1:18.67;5:15.17;12:4.01 7:-9.71;5:-2.74 null null null O[CH](CC(=O)C(=O)[O-])CCC(=O)[O-] HNOAJOYERZTSNK-UHFFFAOYSA-L 73036 InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h4,8H,1-3H2,(H,10,11)(H,12,13)/p-2 C05601 4h2kpi cpd03328 MNXM37548 4-Hydroxyphenylacetaldoxime 4-Hydroxyphenylacetaldoxime C8H9NO2 151 ModelSEED 0 1 0 null 0 -18.86 3.29088 10:9.5;11:12.87 11:-3.73;10:-5.96;9:6.72 null null null null TVXJJNJGTDWFLD-RMKNXTFCSA-N 15665;12013;1873;20418;15666;10953;18628;278 InChI=1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6+ C04350 CPD-2205 cpd03330 MNXM2390 Leucodopachrome Leucodopachrome C9H8NO4 194 ModelSEED -1 1 0 null 0 -114.6 1.55333 11:13.21;5:15.79;12:9;13:1.99 11:-6.65;12:-6.31;5:5.17 null null null [O-]C(=O)[C@H]1Nc2c(C1)cc(c(c2)O)O JDWYRSDDJVCWPB-LURJTMIESA-M HMDB04067;HMDB06340 5672007 60872 InChI=1S/C9H9NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10-12H,1H2,(H,13,14)/p-1/t6-/m0/s1 C05604 CPD-8652 cpd03331 MNXM726662 PLCT (R)-phenyllactate C9H9O3 165 ModelSEED -1 1 0 null 0 -86.3 0.813255 9:14.17;11:4.02 9:-3.72 null null null O[C@@H](C(=O)[O-])Cc1ccccc1 VOXXWSYKYCBWHO-MRVPVSSYSA-M HMDB00748;HMDB00475;HMDB00563;HMDB00779 11009;25998;32978;8100 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1/t8-/m1/s1 C05607 CPD-5921;CPD-7999 cpd03332 MNXM4534 p-Coumaraldehyde p-Coumaraldehyde C9H8O2 148 ModelSEED 0 1 0 null 0 -19.05 1.10666 7:9.05;9:16.01 7:-6.35;11:-4.33 null null null O=C/C=C/c1ccc(cc1)O CJXMVKYNVIGQBS-OWOJBTEDSA-N HMDB40986 28353;1863;20407;75313 InChI=1S/C9H8O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-7,11H/b2-1+ C05608 COUMARALDEHYDE cpd03333 MNXM2283 Sinapaldehyde Sinapaldehyde C11H12O4 208 ModelSEED 0 1 0 null 0 -68.71 1.69462 11:8.94;13:15.71 9:-7.28;15:-4.49;11:-5.81;7:-6.56 null null null COc1cc(/C=C/C=O)cc(c1O)OC CDICDSOGTRCHMG-ONEGZZNKSA-N 27949;26684;9153 InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+ C05610 SINAPALDEHYDE cpd03335 MNXM2329 3-O-Methylgallate 3-O-Methylgallate C8H7O5 183 ModelSEED -1 1 0 null 0 -156.84 1.39997 7:12.44;12:3.94;11:9.28 7:-5.52;4:-6.69;11:-6.4 null null null COc1cc(cc(c1O)O)C(=O)[O-] KWCCUYSXAYTNKA-UHFFFAOYSA-M 19950;28647;1615 InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)/p-1 C05616 CPD-721 cpd03336 MNXM2934 3-Chlorocatechol 3-Chlorocatechol C6H5ClO2 144 ModelSEED 0 1 0 null 0 -54.74 1.14227 6:12.08;4:7.87 6:-6.33;4:-6.55 null null null Oc1c(O)cccc1Cl GQKDZDYQXPOXEM-UHFFFAOYSA-N 27715;1474;19986 InChI=1S/C6H5ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H C05618 CPD-9151 cpd03337 MNXM3507 5-Hydroxyferulate 5-Hydroxyferulate C10H9O5 209 ModelSEED -1 1 0 null 0 -136.06 1.5394 9:12.33;10:9.16;14:3.49 7:-6.65;10:-6.36;9:-5.41 null null null COc1cc(/C=C/C(=O)[O-])cc(c1O)O YFXWTVLDSKSYLW-NSCUHMNNSA-M HMDB35484 20582;2069 InChI=1S/C10H10O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,11,14H,1H3,(H,12,13)/p-1/b3-2+ C05619 5-HYDROXY-FERULIC-ACID cpd03338 MNXM8908 N-Acetyl-D-phenylalanine N-Acetyl-D-phenylalanine C11H12NO3 206 ModelSEED -1 1 0 null 0 -80.65 1.03736 3:15.74;7:3.52 3:-4.45 null null null [O-]C(=O)[C@@H](Cc1ccccc1)NC(=O)C CBQJSKKFNMDLON-SNVBAGLBSA-M 28203;21542;7145 InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/p-1/t10-/m1/s1 C05620 cpd03339 MNXM8855 Malonylapiin Malonylapiin C29H29O17 649 ModelSEED -1 1 0 null 0 -502.95 4.00311 26:8.7;29:13.68;36:12.29;12:9.94;40:13.05;45:3.37 36:-3.84;12:-3.83;40:-3.78;33:-3.49;43:-3.08;29:-3.52 null null null OC[C@@]1(O)CO[C@H]([C@@H]1O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COC(=O)CC(=O)[O-])Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)O JNAHTYWPEQLJRT-CQRLEKJLSA-L 6664 InChI=1S/C29H30O17/c30-10-29(40)11-42-28(26(29)39)46-25-24(38)23(37)19(9-41-21(36)8-20(34)35)45-27(25)43-14-5-15(32)22-16(33)7-17(44-18(22)6-14)12-1-3-13(31)4-2-12/h1-7,19,23-28,30-32,37-40H,8-11H2,(H,34,35)/p-2/t19-,23-,24+,25-,26+,27-,28+,29-/m1/s1 C05622 cpd03340 MNXM21432 Isotrifoliin Isotrifoliin C21H20O12 464 ModelSEED 0 1 0 null 0 -344.26 3.32469 10:13.55;30:11;31:7.94;32:7.02;9:12.73;33:11.94 9:-3.74;8:-3.51;10:-3.49;33:-6.32;11:-2.9;30:-3.85 null null null OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)[O-])c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OPJZLUXFQFQYAI-GNPVFZCLSA-M HMDB37362 28299;26478;8702;68352 InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/p-1/t12-,16-,17-,19-,21+/m1/s1 C05623 CPD1F-437 cpd03341 MNXM5921 Rutin Rutin C27H30O16 610 ModelSEED 0 1 0 null 0 -466.51 4.43887 21:11.89;29:12.54;20:7.94;18:7.02;43:13.05;17:10.99 43:-3.74;29:-3.74;42:-3.51;30:-3.51;21:-6.32;17:-3.85 null null null [O+]=c1cc([O-])c2c(c1)oc(c(c2[O-])O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O IKGXIBQEEMLURG-NVPNHPEKSA-M HMDB03249 28527;26585;45398;8923 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/p-1/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 C05625 RUTIN cpd03342 MNXM6890 4-Vinylphenol 4-Vinylphenol C8H8O 120 ModelSEED 0 1 0 null 0 6.97 1.03046 7:9.56 7:-5.95 null null null C=Cc1ccc(cc1)O FUGYGGDSWSUORM-UHFFFAOYSA-N HMDB04072 1883 InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2 C05627 CPD-1075 cpd03343 MNXM1403 PPA Phenylpropanoate C9H9O2 149 ModelSEED -1 1 0 null 0 -48.26 0.803259 10:4.73 null null null [O-]C(=O)CCc1ccccc1 XMIIGOLPHOKFCH-UHFFFAOYSA-M HMDB00764 28631;26002;26005;43112;8103;51057;20186;20187 InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/p-1 C05629 pppn 3-PHENYLPROPIONATE cpd03344 MNXM1326 Eriodictyol Eriodictyol C15H12O6 288 ModelSEED 0 1 0 null 0 -153.29 2.39693 12:11.27;21:8.64;9:15.97;14:7.26;20:12.48 10:-8.23;20:-6.29;3:-6.83;12:-3.81;14:-7.03;21:-6.3 null null null Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc(c(c1)O)O SBHXYTNGIZCORC-ZDUSSCGKSA-N HMDB05810 28412;23945;4832;49606 InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1 C05631 CPD-6994 cpd03345 MNXM1057 5-Hydroxyindoleacetaldehyde 5-Hydroxyindoleacetaldehyde C10H9NO2 175 ModelSEED 0 1 0 null 0 -10.61 1.55517 12:9.55;5:19.1;8:15.57 3:-1.87;12:-5.51 null null null O=CCc1c[nH]c2c1cc(O)cc2 OBFAPCIUSYHFIE-UHFFFAOYSA-N HMDB04073 380598;500604 50157;20583;2070 InChI=1S/C10H9NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,4-6,11,13H,3H2 C05634 5hoxindact 5-HYDROXYINDOLE_ACETALDEHYDE cpd03346 MNXM1961 5-Hydroxyindoleacetate 5-Hydroxyindoleacetate C10H8NO3 190 ModelSEED -1 1 0 null 0 -63.31 1.55048 5:17.37;13:4.22;12:9.56 3:-2.43;12:-5.51 null null null [O-]C(=O)Cc1c[nH]c2c1cc(O)cc2 DUUGKQCEGZLZNO-UHFFFAOYSA-M HMDB00763 380593 27823;20585;2071;62622 InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)/p-1 C05635 5-HYDROXYINDOLE_ACETATE cpd03347 MNXM36534 3-Hydroxykynurenamine 3-Hydroxykynurenamine C9H13N2O2 181 ModelSEED 1 1 0 null 0 -36.78 1.16098 11:9.92;6:18.69;7:16.07 13:9.18;11:-6.06;6:2.76;8:-9.91 null null null Nc1c(cccc1O)C(=O)CC[NH3+] ODOPEICAGBYCFH-UHFFFAOYSA-O HMDB60281 27421;1546;20074 InChI=1S/C9H12N2O2/c10-5-4-7(12)6-2-1-3-8(13)9(6)11/h1-3,13H,4-5,10-11H2/p+1 C05636 3hxkynam cpd03348 MNXM9073 Quinoline-4,8-diol Quinoline-4,8-diol C9H7NO2 161 ModelSEED 0 1 0 null 0 -16.88 1.65327 11:9.15;8:13.36 6:2.01;11:-5.15;8:-2.49 null null null Oc1cccc2c1[nH]ccc2=O PYELIMVFIITPER-UHFFFAOYSA-N HMDB60289 28883;1759;26505 InChI=1S/C9H7NO2/c11-7-4-5-10-9-6(7)2-1-3-8(9)12/h1-5,12H,(H,10,11) C05637 48dhoxquin cpd03349 MNXM3508 5-Hydroxykynurenamine 5-Hydroxykynurenamine C9H13N2O2 181 ModelSEED 1 1 0 null 0 -36.78 1.16098 12:9.95;5:16.05 12:-6.34;8:3.53;13:9.19 null null null Nc1ccc(cc1C(=O)CC[NH3+])O JANBBPTXDKFOQR-UHFFFAOYSA-O HMDB04076 28715;20589;2075;62214 InChI=1S/C9H12N2O2/c10-4-3-9(13)7-5-6(12)1-2-8(7)11/h1-2,5,12H,3-4,10-11H2/p+1 C05638 5hxkynam cpd03350 MNXM9072 Quinoline-4,6-diol Quinoline-4,6-diol C9H7NO2 161 ModelSEED 0 1 0 null 0 -16.88 1.65327 12:9.53;8:12.75 6:2.04;8:-2.51;12:-5.49 null null null Oc1ccc2c(c1)c(=O)cc[nH]2 XFALURCRIGINGT-UHFFFAOYSA-N HMDB04077 28799;1755;26504 InChI=1S/C9H7NO2/c11-6-1-2-8-7(5-6)9(12)3-4-10-8/h1-5,11H,(H,10,12) C05639 46dhoxquin cpd03351 MNXM7176 Cinnavalininate Cinnavalininate C14H6N2O6 298 ModelSEED -2 1 0 null 0 -142.93 3.14669 6:18.77;21:3.88;13:2.37 4:-8.94;12:-1.72 null null null [O-]C(=O)c1c2nc3c(oc2cc(=O)c1N)cccc3C(=O)[O-] FSBKJYLVDRVPTK-UHFFFAOYSA-L HMDB04078 3715 InChI=1S/C14H8N2O6/c15-10-6(17)4-8-12(9(10)14(20)21)16-11-5(13(18)19)2-1-3-7(11)22-8/h1-4H,15H2,(H,18,19)(H,20,21)/p-2 C05640 CPD-16175 cpd03353 MNXM6353 Formyl-N-acetyl-5-methoxykynurenamine Formyl-N-acetyl-5-methoxykynurenamine C13H16N2O4 264 ModelSEED 0 1 0 null 0 -87.97 1.75141 8:16.12;16:14.87;6:13.1 9:-7.67;12:-6.24;6:-0.83;16:-0.47 null null null O=CNc1ccc(cc1C(=O)CCNC(=O)C)OC JYWNYMJKURVPFH-UHFFFAOYSA-N HMDB04259 28613;24093;5152 InChI=1S/C13H16N2O4/c1-9(17)14-6-5-13(18)11-7-10(19-2)3-4-12(11)15-8-16/h3-4,7-8H,5-6H2,1-2H3,(H,14,17)(H,15,16) C05642 CPD-12022 cpd03354 MNXM5567 6-Hydroxymelatonin 6-Hydroxymelatonin C13H16N2O3 248 ModelSEED 0 1 0 null 0 -39.27 1.80017 13:9.29;6:17.39;14:15.59 13:-5.18;3:0.65;14:-1.29 null null null COc1cc2c(CCNC(=O)C)c[nH]c2cc1O OMYMRCXOJJZYKE-UHFFFAOYSA-N HMDB04081 2198 InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16) C05643 CPD-12014 cpd03355 MNXM114452 3-Methylindolepyruvate 3-Methylindolepyruvate C12H10NO3 216 ModelSEED -1 1 0 null 0 -49.96 1.58895 5:19.52;15:3.55;7:15.93 2:-8.16 null null null [O-]C(=O)C(=O)[CH](c1c[nH]c2c1cccc2)C VSANSNPZLCXLRK-UHFFFAOYSA-M 28549;1607;20136 InChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/p-1 C05644 cpd03356 MNXM4997 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoate 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoate C10H8NO5 222 ModelSEED -1 1 0 null 0 -141.19 1.19556 6:18.63;11:10.12;15:1.9;7:9.35 11:-6.06;6:3.34;8:-9.34 null null null [O-]C(=O)C(=O)CC(=O)c1cccc(c1N)O YCJNYHCCOXVYAF-UHFFFAOYSA-M HMDB04083 27593;1762;20284 InChI=1S/C10H9NO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-3,12H,4,11H2,(H,15,16)/p-1 C05645 CPD-11552 cpd03357 MNXM10318 5-Hydroxyindolepyruvate 5-Hydroxyindolepyruvate C11H8NO4 218 ModelSEED -1 1 0 null 0 -89.25 1.57158 12:9.55;5:19.18;15:3.14;8:16.59 3:-2.04;12:-5.51 null null null [O-]C(=O)C(=O)Cc1c[nH]c2c1cc(O)cc2 HKNXPMPZYQXTDD-UHFFFAOYSA-M 27597;20587;2073 InChI=1S/C11H9NO4/c13-7-1-2-9-8(4-7)6(5-12-9)3-10(14)11(15)16/h1-2,4-5,12-13H,3H2,(H,15,16)/p-1 C05646 cpd03358 MNXM53799 Formyl-5-hydroxykynurenamine Formyl-5-hydroxykynurenamine C10H13N2O3 209 ModelSEED 1 1 0 null 0 -73.02 1.28513 6:13.99;12:8.8;8:15.71 9:-8.09;6:-0.82;12:-5.97;15:9.47 null null null Oc1cc(C(=O)CC[NH3+])c(cc1)NC=O CKAXPTWYSHDIBN-UHFFFAOYSA-O HMDB12948 28736;24091;5149 InChI=1S/C10H12N2O3/c11-4-3-10(15)8-5-7(14)1-2-9(8)12-6-13/h1-2,5-6,14H,3-4,11H2,(H,12,13)/p+1 C05647 cpd03359 MNXM5015 5-Hydroxy-N-formylkynurenine 5-Hydroxy-N-formylkynurenine C11H12N2O5 252 ModelSEED 0 1 0 null 0 -152.66 1.29002 13:9.18;17:1.39;7:16.31;6:14 16:8.55;8:-8.09;6:-0.82;13:-5.97 null null null O=CNc1ccc(cc1C(=O)C[C@@H](C(=O)[O-])[NH3+])O LSTOUSIIVKMJBU-UHFFFAOYSA-N HMDB04086 2065;36407;20578 InChI=1S/C11H12N2O5/c12-8(11(17)18)4-10(16)7-3-6(15)1-2-9(7)13-5-14/h1-3,5,8,15H,4,12H2,(H,13,14)(H,17,18) C05648 cpd03360 MNXM2952 Dihydropteridine Dihydropteridine C6H6N4 134 ModelSEED 0 1 0 null 0 73.36 2.99965 4:2.48;6:-1.3;7:0.18;5:-8.99 null null null C1CN=c2c(=N1)ncnc2 KVDQMARGGBLIJM-UHFFFAOYSA-N HMDB01441 30156;12184;4580 InChI=1S/C6H6N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4H,1-2H2 C05649 dhptdn 67-DIHYDROPTERIDINE cpd03361 MNXM3185 Tetrahydropteridine Tetrahydropteridine C6H8N4 136 ModelSEED 0 1 0 null 0 75.43 2.5137 4:-6.07;7:5.7;5:-2.15 null null null C1CNc2c(N1)ncnc2 IDAICLIJTRXNER-UHFFFAOYSA-N HMDB01216 28889;12077;20507;9487;30436;13613;26918 InChI=1S/C6H8N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4,8H,1-2H2,(H,7,9,10) C05650 thptdn 5678-TETRAHYDROPTERIDINE cpd03362 MNXM722854 5-Hydroxykynurenine 5-Hydroxykynurenine C10H12N2O4 224 ModelSEED 0 1 0 null 0 -116.42 1.1664 5:16.18;15:0.98;12:9.87 14:8.73;12:-6.34;8:4.14 null null null [O-]C(=O)[C@@H]([NH3+])CC(=O)c1cc(O)ccc1N OTDQYOVYQQZAJL-QMMMGPOBSA-N HMDB12819 2076;36408;20575;62624 InChI=1S/C10H12N2O4/c11-7-2-1-5(13)3-6(7)9(14)4-8(12)10(15)16/h1-3,8,13H,4,11-12H2,(H,15,16)/t8-/m0/s1 C05651 cpd03363 MNXM37178 4-(2-Amino-5-hydroxyphenyl)-2,4-dioxobutanoate 4-(2-Amino-5-hydroxyphenyl)-2,4-dioxobutanoate C10H8NO5 222 ModelSEED -1 1 0 null 0 -141.19 1.19556 5:9.34;12:10.13;15:1.98 12:-6.34;6:-9.45;8:4.03 null null null [O-]C(=O)C(=O)CC(=O)c1cc(O)ccc1N MISPYSDHCLFNAO-UHFFFAOYSA-M 28350;1763;20285 InChI=1S/C10H9NO5/c11-7-2-1-5(12)3-6(7)8(13)4-9(14)10(15)16/h1-3,12H,4,11H2,(H,15,16)/p-1 C05652 cpd03364 MNXM2265 Formylanthranilate Formylanthranilate C8H6NO3 164 ModelSEED -1 1 0 null 0 -85.23 1.09437 8:3.57;6:14.16 6:-1.23 null null null O=CNc1ccccc1C(=O)[O-] LLLPDUXGHXIXIW-UHFFFAOYSA-M HMDB04089 18410;12508;21716;36575;19417;5154 InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)/p-1 C05653 N-FORMYLANTHRANILATE cpd03365 MNXM4381 5-(2'-Formylethyl)-4,6-dihydroxypicolinate 5-(2'-Formylethyl)-4,6-dihydroxypicolinate C9H8NO5 210 ModelSEED -1 1 0 null 0 -154.34 1.41699 10:3.73;11:7.52;13:16.46;3:12.46 3:-5.41;15:-6.95;11:-6.45 null null null O=CCCc1c(O)cc([nH]c1=O)C(=O)[O-] KJVDAGWOPCLJNY-UHFFFAOYSA-M 2010;86003 InChI=1S/C9H9NO5/c11-3-1-2-5-7(12)4-6(9(14)15)10-8(5)13/h3-4H,1-2H2,(H,14,15)(H2,10,12,13)/p-1 C05654 cpd03366 MNXM5008 5-(2'-Carboxyethyl)-4,6-dihydroxypicolinate 5-(2'-Carboxyethyl)-4,6-dihydroxypicolinate C9H7NO6 225 ModelSEED -2 1 0 null 0 -207.04 1.42054 15:4.15;10:3.41;3:12.46;11:7.51 11:-6.5;3:-5.41 null null null [O-]C(=O)CCc1c(O)cc([nH]c1=O)C(=O)[O-] MEACACCQPBWCOO-UHFFFAOYSA-L HMDB06794 2009;86004 InChI=1S/C9H9NO6/c11-6-3-5(9(15)16)10-8(14)4(6)1-2-7(12)13/h3H,1-2H2,(H,12,13)(H,15,16)(H2,10,11,14)/p-2 C05655 cpd03367 MNXM5549 5-(3'-Carboxy-3'-oxopropyl)-4,6-dihydroxypicolinate 5-(3'-Carboxy-3'-oxopropyl)-4,6-dihydroxypicolinate C10H7NO7 253 ModelSEED -2 1 0 null 0 -232.98 1.44355 17:2.66;10:3.67;3:12.46;11:7.39 16:-9.66;11:-6.54;3:-5.41 null null null O=C(C(=O)[O-])CCc1c(O)cc([nH]c1=O)C(=O)[O-] VWBAKCRPXQBUFQ-UHFFFAOYSA-L 2013;86005 InChI=1S/C10H9NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h3H,1-2H2,(H,15,16)(H,17,18)(H2,11,13,14)/p-2 C05656 cpd03368 MNXM14502 6-Hydroxyindolelactate 6-Hydroxyindolelactate C11H10NO4 220 ModelSEED -1 1 0 null 0 -99.73 1.57322 15:3.77;13:14.14;7:17.11;14:9.52 13:-3.74;14:-5.53;2:-5.29 null null null [O-]C(=O)[CH](Cc1c[nH]c2c1ccc(c2)O)O QVXYTCLWWRPFPW-UHFFFAOYSA-M 27524;20728;2192;36665 InChI=1S/C11H11NO4/c13-7-1-2-8-6(3-10(14)11(15)16)5-12-9(8)4-7/h1-2,4-5,10,12-14H,3H2,(H,15,16)/p-1 C05657 cpd03369 MNXM2240 Indoxyl Indoxyl C8H7NO 133 ModelSEED 0 1 0 null 0 16.15 1.55793 6:18.37;8:9.15 8:-6.27 null null null Oc1c[nH]c2c1cccc2 PCKPVGOLPKLUHR-UHFFFAOYSA-N HMDB04094 17840;14455;24830;5919 InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H C05658 INDOXYL cpd03370 MNXM6360 5-MeOT 5-MeOT C11H15N2O 191 ModelSEED 1 1 0 null 0 29.81 1.6173 5:17.45 3:0.6;13:9.76 null null null COc1ccc2c(c1)c(c[nH]2)CC[NH3+] JTEJPPKMYBDEMY-UHFFFAOYSA-O HMDB04095 2089 InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3/p+1 C05659 CPD-12018 cpd03371 MNXM38195 5-Methoxyindoleacetate 5-Methoxyindoleacetate C11H10NO3 204 ModelSEED -1 1 0 null 0 -48.66 1.60202 13:4.3;5:16.52 3:-2.72 null null null COc1ccc2c(c1)c(c[nH]2)CC(=O)[O-] COCNDHOPIHDTHK-UHFFFAOYSA-M HMDB04096 28281;20600;2088 InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)/p-1 C05660 5moxact CPD-12020 cpd03372 MNXM984 hicit Homoisocitrate C7H7O7 203 ModelSEED -3 1 0 null 0 -277.4 0.501235 7:5.2;10:3.12;12:3.93;14:14.01 14:-3.87 null null null [O-]C(=O)CC[C@@H]([C@H](C(=O)[O-])O)C(=O)[O-] OEJZZCGRGVFWHK-WVZVXSGGSA-K 15404;10767;18469;29094;11761;24618;30903;5756;30904;19972;24617;36455;36456 InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-3/t3-,5+/m0/s1 C05662 hicit HOMO-I-CIT cpd03373 MNXM10363 6-Hydroxykynurenate 6-Hydroxykynurenate C10H6NO4 204 ModelSEED -1 1 0 null 0 -98.29 1.71429 13:9.74;14:1.09;10:7.18 10:-8.04;3:6.45;13:-5.5 null null null Oc1ccc2c(c1)c(O)cc(n2)C(=O)[O-] CQUUHDQRJWXDPY-UHFFFAOYSA-M HMDB33528 2195 InChI=1S/C10H7NO4/c12-5-1-2-7-6(3-5)9(13)4-8(11-7)10(14)15/h1-4,12H,(H,11,13)(H,14,15)/p-1 C05663;C08480 cpd03375 MNXM1263 3-Hydroxypropanoyl-CoA 3-Hydroxypropanoyl-CoA C24H37N7O18P3S 836 ModelSEED -3 1 0 null 0 -820.44 3.56761 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null OCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O BERBFZCUSMQABM-IEXPHMLFSA-J HMDB62572 27762;1554;20080;58528 InChI=1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-4/t13-,17-,18-,19+,23-/m1/s1 C05668 3hpcoa 3-HYDROXY-PROPIONYL-COA cpd03376 MNXM2079 beta-Nitropropanoate beta-Nitropropanoate C3H4NO4 118 ModelSEED -1 1 0 null 0 10000000 10000000 5:8.91;3:3.3 null null null null DCSLGQYKPBZRHI-UHFFFAOYSA-M HMDB34259 136067;16348;10434;11864;1611;20145;22852;28336;39918;16775;11751;1673;19955;57892;59899 InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h2H,1H2,(H,5,6)(H,7,8)/p-1 C03071;C05669 CPD-321;CPD-8147 cpd03377 MNXM4482 3-Aminopropiononitrile 3-Aminopropiononitrile C3H7N2 71 ModelSEED 1 1 0 null 0 6.49 4.92821 4:7.85 null null null C(C#N)C[NH3+] AGSPXMVUFBBBMO-UHFFFAOYSA-O HMDB04101 27413;10351;22831;91086 InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2/p+1 C05670 BETA-AMINOPROPIONITRILE cpd03378 MNXM5455 2a3pp Phosphonoalanine C3H6NO5P 167 ModelSEED -2 1 0 null 0 -287.65 0.524838 9:2.3;4:8.23;3:1.4 8:9.83 null null null [O-]C(=O)[CH](CP(=O)(O)[O-])[NH3+] LBTABPSJONFLPO-UHFFFAOYSA-M HMDB00370 28388;19451;999 InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-1 C05672 2a3pp CPD0-1615 cpd03379 MNXM47346 CMPciliatine CMPciliatine C11H19N4O10P2 429 ModelSEED -1 1 0 null 0 10000000 10000000 14:14.31;24:1.65;20:2.41;9:12.96 17:-7.28;3:-4.24;10:3.21;9:-3.6;14:-3.51;27:10.26 null null null [NH3+]CCP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)[O-])[O-] FBADRUOBFLBKJQ-PEBGCTIMSA-M HMDB60067 3276 InChI=1S/C11H20N4O10P2/c12-2-4-26(19,20)25-27(21,22)23-5-6-8(16)9(17)10(24-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/p-1/t6-,8-,9-,10-/m1/s1 C05673 cpd03380 MNXM47347 CMP-2-trimethylaminoethylphosphonate CMP-2-trimethylaminoethylphosphonate C14H25N4O10P2 471 ModelSEED -1 1 0 null 0 10000000 10000000 24:1.8;14:14.31;20:2.47;9:12.96 17:-7.28;3:-4.24;9:-3.6;14:-3.51;10:3.22 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(CC[N+](C)(C)C)[O-])[O-])O[C@H]([C@@H]1O)n1ccc(nc1=O)N RNUGPSIGKYHQNQ-OJAKKHQRSA-M HMDB60072 3281 InChI=1S/C14H26N4O10P2/c1-18(2,3)6-7-29(22,23)28-30(24,25)26-8-9-11(19)12(20)13(27-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p-1/t9-,11-,12-,13-/m1/s1 C05674 cpd03381 MNXM6613 1-Hydroxy-2-aminoethylphosphonate 1-Hydroxy-2-aminoethylphosphonate C2H7NO4P 140 ModelSEED -1 1 0 null 0 -246.05 0.528214 4:7.63;7:14.08;3:1.01 7:-3.98;8:9.87 null null null [O-]P(=O)([CH](C[NH3+])O)O RTTXIBKRJFIBBG-UHFFFAOYSA-N 631;78245 InChI=1S/C2H8NO4P/c3-1-2(4)8(5,6)7/h2,4H,1,3H2,(H2,5,6,7) C05678 CPD-16526 cpd03382 MNXM6736 2-Methylaminoethylphosphonate 2-Methylaminoethylphosphonate C3H9NO3P 138 ModelSEED -1 1 0 null 0 -199.46 1.0229 5:7.86;4:1.29 7:10.59 null null null C[NH2+]CCP(=O)(O)[O-] KMMKKNKMHUQJAW-UHFFFAOYSA-N 7328 InChI=1S/C3H10NO3P/c1-4-2-3-8(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7) C05679 cpd03383 MNXM6703 2-Dimethylaminoethylphosphonate 2-Dimethylaminoethylphosphonate C4H11NO3P 152 ModelSEED -1 1 0 null 0 -193.56 1.28096 3:1.2;4:7.75 7:9.85 null null null C[NH+](CCP(=O)(O)[O-])C QVUUJUCAEDDQDR-UHFFFAOYSA-N 7265 InChI=1S/C4H12NO3P/c1-5(2)3-4-9(6,7)8/h3-4H2,1-2H3,(H2,6,7,8) C05680 cpd03384 MNXM10907 Ceramide ciliatine Ceramide ciliatine C21H41N2O5PR 433 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)COP(=O)(CC[NH3+])[O-])O 36494;23068;3549 C05681 cpd03385 MNXM3034 Fosfonet Fosfonet C2H2O5P 137 ModelSEED -3 1 0 null 0 -286.48 0.462201 7:3.11;4:11.85;3:1.61 null null null [O-]C(=O)CP(=O)(O)[O-] XUYJLQHKOGNDPB-UHFFFAOYSA-L HMDB04110 15732;14824;26071;44900;8156;57488 InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/p-2 C05682 CPD-764 cpd03386 MNXM92882 2-Aminoethylphosphocholate 2-Aminoethylphosphocholate C26H44NO7P 513 ModelSEED -2 1 0 null 0 -316.85 7.15387 26:18.3;33:1.8;28:15.69;34:8.27 10:-0.84;28:0.07;26:-1.5;19:-0.4 null null null O[C@@H]1CC[C@]2([C@@H](C1)C[CH]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCP(=O)(O)[O-])C)C)O)C BGUPNWPPECTFDP-RUUYYOGZSA-M InChI=1S/C26H46NO7P/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H2,32,33,34)/p-1/t15-,16+,17-,18-,19+,20+,21?,22+,24+,25+,26-/m1/s1 cpd03387 MNXM1157 Selenite Selenite H2O3Se 129 ModelSEED 2 1 0 null 0 10000000 10000000 3:11.93;4:16.86 null null null O[Se](=O)O MCAHWIHFGHIESP-UHFFFAOYSA-L HMDB11119 5357720 18212;15077;9090;26642;29924 InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)/p-2 C05684 slnt SELENITE cpd03388 MNXM3209 Adenylylselenate Adenylylselenate C10H13N5O10PSe 473 ModelSEED 3 1 0 null 0 10000000 10000000 25:10.53;22:-0.54;14:12.87;18:14.27 18:-3.51;14:-3.66;15:3.92;9:-3.48;6:-9.18 null null null O[C@@H]1[C@@H](COP(=O)(O[Se](=O)(=O)O)[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N XCADVMZZFPIERR-KQYNXXCUSA-L HMDB04112;HMDB11109 5357645 2485 InChI=1S/C10H14N5O10PSe/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/p-2/t4-,6-,7-,10-/m1/s1 C05686 CPD-13713 cpd03389 MNXM727 selcys Selenocysteine C3H7NO2Se 168 ModelSEED 0 1 0 null 0 10000000 10000000 5:1.27 4:8.42 null null null [O-]C(=O)[C@@H]([NH3+])C[SeH] ZKZBPNGNEQAJSX-REOHCLBHSA-N HMDB03288 16633;13165;21385;49562;6298;32742;32743;32744;32752;32753;32754;57843;9093 InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 C05688 selcys L-SELENOCYSTEINE cpd03390 MNXM2429 Se-Methylselenocysteine Se-Methylselenocysteine C4H9NO2Se 182 ModelSEED 0 1 0 null 0 10000000 10000000 6:1.46 4:8.4 null null null [O-]C(=O)[C@@H]([NH3+])C[Se]C XDSSPSLGNGIIHP-VKHMYHEASA-N HMDB04113;HMDB31466 5357710 27812;22076;9067;53126;53128;53130;53132;58531;9068 InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 C05689 CPD-12024 cpd03391 MNXM81721 Se-Methylselenomethionine Se-Methylselenomethionine C6H14NO2Se 211 ModelSEED 1 1 0 null 0 10000000 10000000 6:2.04 4:9.41 null null null [NH3+][C@H](C(=O)[O-])CC[Se](C)C QALHNGMTIIHGNI-YFKPBYRVSA-O 28513;22077;9069 InChI=1S/C6H13NO2Se/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1 C05690 CPD-12025 cpd03392 MNXM3291 seasmet Se-Adenosylselenomethionine C15H23N6O5Se 446 ModelSEED 1 1 0 null 0 10000000 10000000 18:14.25;26:1.59;14:12.86 14:-3.66;15:3.92;9:-3.48;6:-9.18;25:9.41;18:-3.52 null null null C[Se](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)[O-])[NH3+] GGJFWMOVUFBSIN-AIRLBKTGSA-O HMDB11118 5357652 62227;9066 InChI=1S/C15H22N6O5Se/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1 C05691 seasmet cpd03393 MNXM5296 Se-Adenosylselenohomocysteine Se-Adenosylselenohomocysteine C14H20N6O5Se 431 ModelSEED 0 1 0 null 0 10000000 10000000 14:12.88;25:1.31;18:14.29 24:9.5;14:-3.66;18:-3.49;15:3.92;9:-3.48;6:-9.18 null null null [O-]C(=O)[C@H](CC[Se]C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+] UVSMMLABJBJNGH-WFMPWKQPSA-N HMDB11117;HMDB62526 5357653 77028 InChI=1S/C14H20N6O5Se/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 C05692 cpd03394 MNXM54305 5-L-Glutamyl-Se-methylselenocysteine 5-L-Glutamyl-Se-methylselenocysteine C9H15N2O5Se 310 ModelSEED -1 1 0 null 0 10000000 10000000 7:2.82;16:1.27;2:14.94 2:-4.6;15:9.31 null null null [O-]C(=O)[CH](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C[Se]C IEFQLTYCECVOLL-ZBHICJROSA-M HMDB10716 28776;10563;24191 InChI=1S/C9H16N2O5Se/c1-17-4-6(9(15)16)11-7(12)3-2-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-1/t5-,6?/m0/s1 C05695 cpd03395 MNXM35962 3'-Phosphoadenylylselenate 3'-Phosphoadenylylselenate C10H12N5O13P2Se 551 ModelSEED 1 1 0 null 0 10000000 10000000 29:10.53;26:-0.54;11:13.04;21:1.72;22:6.72 17:3.92;11:-3.67;9:-3.48;8:-9.18 null null null O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O[Se](=O)(=O)O)[O-] AZRLZPIFEZUZLW-KQYNXXCUSA-J HMDB11104 5357722 28450;1354;19856 InChI=1S/C10H15N5O13P2Se/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/p-4/t4-,6-,7-,10-/m1/s1 C05696 cpd03396 MNXM2282 Selenate Selenate H2O4Se 145 ModelSEED 4 1 0 null 0 10000000 10000000 3:14.55;2:10.28 null null null O[Se](=O)(=O)O QYHFIVBSNOWOCQ-UHFFFAOYSA-L HMDB62761 5357662 15075;18170;26624;9088;33490 InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/p-2 C05697 sel SELENATE cpd03397 MNXM2562 Selenohomocysteine Selenohomocysteine C4H9NO2Se 182 ModelSEED 0 1 0 null 0 10000000 10000000 6:1.41 4:9.5 null null null [O-]C(=O)[C@@H]([NH3+])CC[SeH] RCWCGLALNCIQNM-VKHMYHEASA-N HMDB04119 5357702 84850;9096;26636 InChI=1S/C4H9NO2Se/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1 C05698 selhcys SELENOHOMOCYSTEINE cpd03398 MNXM1837 Selenocystathionine Selenocystathionine C7H14N2O4Se 269 ModelSEED 0 1 0 null 0 10000000 10000000 6:1.2;13:1.9 12:8.36;4:9.54 null null null [NH3+][C@H](C(=O)[O-])CC[Se]C[C@@H](C(=O)[O-])[NH3+] ZNWYDQPOUQRDLY-WHFBIAKZSA-N HMDB62527 5357703 27760;21384;6297;62226 InChI=1S/C7H14N2O4Se/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 C05699 selcyst CPD-13717 cpd03399 MNXM168718 O-Acetylhomoserine O-Acetylhomoserine C6H11NO4 161 ModelSEED 0 1 0 null 0 -159.98 0.54309 7:2.02 5:9.46;11:-7.03 null null null null FCXZBWSIAGGPCB-UHFFFAOYSA-N HMDB29423 132989;7671 InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10) cpd03400 MNXM65205 O-Succinylhomoserine O-Succinylhomoserine C8H12NO6 218 ModelSEED -1 1 0 null 0 -236.19 0.642288 10:4.11;14:1.69 13:9.46;4:-7.08 null null null null 21976;7705 cpd03401 MNXM5818 Methaneselenol Methaneselenol CH4Se 95 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[SeH] APKHDKJWSHYLEU-UHFFFAOYSA-N HMDB60488 5357669 64685 InChI=1S/CH4Se/c1-2/h2H,1H3 C05703 cpd03402 MNXM12928 Selenocystine Selenocystine C6H12N2O4Se2 334 ModelSEED 0 1 0 null 0 10000000 10000000 6:0.64;13:1.32 4:8.61;12:8.01 null null null [NH3+][C@H](C(=O)[O-])C[Se][Se]C[C@@H](C(=O)[O-])[NH3+] JULROCUWKLNBSN-UHFFFAOYSA-N HMDB04122 28553;26633;9095 InChI=1S/C6H12N2O4Se2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) C05704 CPD0-1562 cpd03403 MNXM12926 Selenocysteine selenate Selenocysteine selenate C3H7NO4Se 200 ModelSEED 2 1 0 null 0 10000000 10000000 8:12.82;6:1.2 4:8.57 null null null null cpd03404 MNXM81723 Se-Propenylselenocysteine se-oxide Se-Propenylselenocysteine se-oxide C6H11NO3Se 224 ModelSEED 2 1 0 null 0 10000000 10000000 10:1.72 8:8.03;4:-3.26 null null null [O-]C(=O)[C@@H]([NH3+])C[Se](=O)/C=C/C QIFLCDIYNONQHT-FTJYXMLISA-N 27790;22079;9070 InChI=1S/C6H11NO3Se/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-,11?/m0/s1 C05706 cpd03405 MNXM12929 Selenohomocystine Selenohomocystine C8H16N2O4Se2 362 ModelSEED 0 1 0 null 0 10000000 10000000 15:1.35;7:0.74 5:9.8;14:9.2 null null null [NH3+][C@H](C(=O)[O-])CC[Se][Se]CC[C@@H](C(=O)[O-])[NH3+] NBQXBIDZPLKFHR-WDSKDSINSA-N 27461;26637;9097 InChI=1S/C8H16N2O4Se2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1 C05707 cpd03406 MNXM81813 Selenomethionine se-oxide Selenomethionine se-oxide C5H11NO3Se 212 ModelSEED 2 1 0 null 0 10000000 10000000 6:1.6 4:9.31;10:-6.38 null null null C[Se](=O)CC[C@@H](C(=O)[O-])[NH3+] KGXZPWNBFWCDRF-UHFFFAOYSA-N HMDB60257 28434;26639;9099 InChI=1S/C5H11NO3Se/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) C05708 C05708 cpd03407 MNXM11629 gamma-Glutamyl-beta-cyanoalanine gamma-Glutamyl-beta-cyanoalanine C9H12N3O5 242 ModelSEED -1 1 0 null 0 -180.13 4.98873 7:2.89;2:13.2;16:1.49 2:-6.48;15:9.31 null null null [O-]C(=O)[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])CC#N QUAADUAOVLZBJM-WDSKDSINSA-M HMDB60478 10565 InChI=1S/C9H13N3O5/c10-4-3-6(9(16)17)12-7(13)2-1-5(11)8(14)15/h5-6H,1-3,11H2,(H,12,13)(H,14,15)(H,16,17)/p-1/t5-,6-/m0/s1 C05711 HC01577 cpd03408 MNXM5613 aprop alpha-Aminopropiononitrile C3H6N2 70 ModelSEED 0 1 0 null 0 12.97 4.93587 4:6.64 null null null C[CH](C#N)N UAMZETBJZRERCQ-UHFFFAOYSA-N 27959;10212;22444 InChI=1S/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3 C05714 aprop cpd03409 MNXM6272 acybut 4-Amino-4-cyanobutanoic acid C5H7N2O2 127 ModelSEED -1 1 0 null 0 -63.24 4.93904 8:3.47 4:6.71 null null null [O-]C(=O)CC[CH](C#N)N DXWQLTOXWVWMOH-UHFFFAOYSA-M 28474;10558;24187 InChI=1S/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)/p-1 C05715 acybut cpd03410 MNXM40951 2-Amino-4-cyanobutanoic acid 2-Amino-4-cyanobutanoic acid C5H8N2O2 128 ModelSEED 0 1 0 null 0 -71.53 4.93183 5:1.59 4:8.8 null null null [O-]C(=O)[CH]([NH3+])CCC#N VZSTVUJXUYNIOQ-UHFFFAOYSA-N 27578;10210;22443 InChI=1S/C5H8N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9) C05717 cpd03411 MNXM1329 gtspmd Glutathionylspermidine C17H36N6O5S 436 ModelSEED 2 1 0 null 0 -159.014 2.48504 8:9.79;20:1.94;6:14.88;2:15.7;15:15.63 15:-0.93;18:9.16;29:10.25;24:10.76;2:-4.33;6:-4.14 null null null SC[C@@H](C(=O)NCC(=O)NCCC[NH2+]CCCC[NH3+])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] NEDQLXHBVHSKNV-STQMWFEESA-P 16613;12624;14329;24341;46146;5438;57835 InChI=1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/p+2/t12-,13-/m0/s1 C05730 gtspmd GLUTATHIONYLSPERMIDINE cpd03412 MNXM2937 3-Ketosucrose 3-Ketosucrose C12H20O11 340 ModelSEED 0 1 0 null 0 -371.09 2.61075 9:12.44;18:14.71;10:13.72;22:13.15;14:14.2;12:10.88 22:-3.82;10:-3.34;18:-2.9;23:-2.9;9:-3.85;14:-3.52 null null null OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO)[C@H](C(=O)[C@H]1O)O CUKZGOBWGGOLIQ-QRDRGOPVSA-N 17429;11775;1484;1569;19994;20099;27489;64680 InChI=1S/C12H20O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-7,9-11,13-17,19-20H,1-3H2/t4-,5-,6-,7-,9-,10+,11-,12+/m1/s1 C05731 CPD-384 cpd03413 MNXM4027 L-Glutamyl 1-phosphate L-Glutamyl 1-phosphate C5H9NO7P 226 ModelSEED -1 1 0 null 0 -379.03 0.402619 13:3.77;9:0.66;10:5.8 4:-7.67;6:7.43 null null null [O-]C(=O)CC[C@@H](C(=O)OP(=O)([O-])[O-])[NH3+] YHMNHCAJNORJNE-VKHMYHEASA-L 28296;12335;21310;6229;58560 InChI=1S/C5H10NO7P/c6-3(1-2-4(7)8)5(9)13-14(10,11)12/h3H,1-2,6H2,(H,7,8)(H2,10,11,12)/p-2/t3-/m0/s1 C05765 ALPHA-L-GLUTAMYL-PHOSPHATE cpd03414 MNXM1123 uppg1 UroporphyrinogenI C40H36N4O16 828 ModelSEED -8 1 0 null 0 10000000 10000000 50:4.31;36:3.89;56:4.52;47:4.1;15:3.64;19:3.27 null null null [O-]C(=O)Cc1c2Cc3[nH]c(c(c3CCC(=O)[O-])CC(=O)[O-])Cc3[nH]c(Cc4[nH]c(Cc(c1CCC(=O)[O-])[nH]2)c(CC(=O)[O-])c4CCC(=O)[O-])c(c3CCC(=O)[O-])CC(=O)[O-] QTTNOSKSLATGQB-UHFFFAOYSA-F HMDB02211 190157 28766;27256;9904;62626 InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8 C05766 uppg1 CPD-11444 cpd03415 MNXM9220 Uroporphyrin I Uroporphyrin I C40H30N4O16 822 ModelSEED -8 1 0 null 0 10000000 10000000 56:4.2;36:4;50:3.53;45:4.42;15:3.79;19:3.16 null null null [O-]C(=O)CCC1=C(CC(=O)[O-])C2=N/C/1=C\c1[nH]c(c(c1CC(=O)[O-])CCC(=O)[O-])/C=c/1\[nH]/c(=C\C3=N/C(=C\2)/C(=C3CC(=O)[O-])CCC(=O)[O-])/c(c1CC(=O)[O-])CCC(=O)[O-] DAFUFNRZWDWXJP-JRHDEHKPSA-F HMDB00936 27484;27254;9902 InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15- C05767 upp1 UROPORPHYRIN_I cpd03416 MNXM1322 cpppg1 CoproporphyrinogenI C36H40N4O8 656 ModelSEED -4 1 0 null 0 10000000 10000000 47:5.05;4:16.99;32:17.64;19:3.85;36:4.27;43:4.62 null null null [O-]C(=O)CCc1c2Cc3[nH]c(c(c3C)CCC(=O)[O-])Cc3[nH]c(Cc4[nH]c(Cc(c1C)[nH]2)c(CCC(=O)[O-])c4C)c(c3C)CCC(=O)[O-] WIUGGJKHYQIGNH-UHFFFAOYSA-J HMDB02158 190128 28607;23385;3879;39643;62631 InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4 C05768 cpppg1 COPROPORPHYRINOGEN_I cpd03417 MNXM8445 Coproporphyrin I Coproporphyrin I C36H34N4O8 650 ModelSEED -4 1 0 null 0 10000000 10000000 19:3.95;36:3.56;43:4.49;24:16;12:15.4;47:4.78 32:4.23;4:5.18 null null null [O-]C(=O)CCC1=C(C)/C/2=C/C3=N/C(=C\c4[nH]c(/C=c/5\[nH]/c(=C\C1=N2)/c(C)c5CCC(=O)[O-])c(C)c4CCC(=O)[O-])/C(=C3CCC(=O)[O-])C VORBHEGMEBOMMB-JRHDEHKPSA-J HMDB00643 28421;23383;3876 InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15- C05769 COPROPORPHYRIN_I cpd03418 MNXM164684 Coproporphyrin III Coproporphyrin III C36H34N4O8 650 ModelSEED -4 1 0 null 0 10000000 10000000 47:4.2;43:4.47;19:3.92;33:16;4:15.4;31:3.52 25:4.76;12:5.16 null null null [O-]C(=O)CCC1=C(C)C2=N/C/1=C\C1=N/C(=C\c3[nH]c(/C=c/4\[nH]/c(=C\2)/c(CCC(=O)[O-])c4C)c(c3CCC(=O)[O-])C)/C(=C1C)CCC(=O)[O-] JWFCYWSMNRLXLX-UHFFFAOYSA-J InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4 cpd03420 MNXM1290 pre3a Precorrin 3A C43H43N4O16 872 ModelSEED -7 1 0 null 0 10000000 10000000 46:4.2;56:3.56;15:3.98;36:3.77;49:3.3;62:2.93 null null null [O-]C(=O)CC[C@@H]1/C/2=C/c3[nH]c(c(c3CC(=O)[O-])CCC(=O)[O-])Cc3[nH]c(/C(=C/4\N/C(=C\C(=N2)[C@@]1(C)CC(=O)[O-])/[C@@H](CCC(=O)[O-])[C@]4(C)CC(=O)[O-])/C)c(c3CCC(=O)[O-])CC(=O)[O-] AILJETHLKULYHE-IHDLTXBCSA-G 28307;14871;26221;8371;58561 InChI=1S/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,24-25,44,46-47H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b29-15-,30-16-,41-19-/t24-,25-,42+,43+/m1/s1 C05772 pre3a CPD-642 cpd03421 MNXM90961 cobya Cobyrinate C45H52CoN4O14 931.846 ModelSEED -6 1 0 null 0 10000000 10000000 23:3.2;21:4.31;49:3.58;54:4.08;43:3.84;31:4.57 13:9.52 null null null [H][C@]12[C@H](CC([O-])=O)[C@@](C)(CCC([O-])=O)\C(N1[Co+])=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)(C)[C@@H]1CCC([O-])=O ZRAQEEAQQLYOBK-OKJGWHJPSA-N 58894 InChI=1S/C45H60N4O14.Co/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H8,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-8/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 cpd03422 MNXM90619 cbi Cobinamide C48H72CoN11O8 990.089 ModelSEED 0 1 0 null 0 10000000 10000000 68:15.37;53:16.08;47:16.06;50:15.97;59:15.31 5:5.24;59:-0.24;4:9.54;3:4.19;53:-0.78;50:-1.18 null null null C=12C(=C3[N+]4=C(C=C5[N+]6=C(C(=C7N8[C@]([C@@H]([C@]7(CCC(NC[C@@H](C)O)=O)C)CC(N)=O)([C@]([N+]1[Co-3]846)([C@]([C@@H]2CCC(=O)N)(CC(=O)N)C)C)[H])C)[C@H](C5(C)C)CCC(=O)N)[C@H]([C@@]3(CC(=O)N)C)CCC(=O)N)C XQRJFEVDQXEIAX-JFYQDRLCSA-M 48529 InChI=1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);/q;+1/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1 cpd03423 MNXM1539 rdmbzi alpha-Ribazole C14H18N2O4 278 ModelSEED 0 1 0 null 0 -77.34 2.14783 18:14.16;20:14.95;14:12.87 9:6;18:-3.51;14:-3.66;20:-2.9;7:-4.28 null null null OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)n1cnc2c1cc(C)c(c2)C HLRUKOJSWOKCPP-SYQHCUMBSA-N HMDB11112 10329 InChI=1S/C14H18N2O4/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(19)12(18)11(5-17)20-14/h3-4,6,11-14,17-19H,5H2,1-2H3/t11-,12-,13-,14+/m1/s1 C05775 rdmbzi ALPHA-RIBAZOLE cpd03424 MNXM7192 Vitamin B12 Vitamin B12 C61H86CoN13O14PR 1315 ModelSEED 6 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H]([C@@H]([C@@H]1OP(=O)(O[C@@H](CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[CH]2N(/C/1=C(/C)\C1=[NH+]/C(=C\C3=[NH+]/C(=C(\C4=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)/C)/[C@@]([C@@H]3CCC(=O)N)(C)CC(=O)N)/C([C@@H]1CCC(=O)N)(C)C)[Co+]*)C)[O-])O)n1cnc2c1cc(C)c(c2)C NSLAUEAQDBERRV-DSRCUDDDSA-L 28911;10006;23332 InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+3/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1 C05776 CPD-17105 cpd03425 MNXM91191 f430 Factor F430 C42H46N6NiO13 901.542 ModelSEED -4 1 0 null 0 10000000 10000000 45:3.63;60:4.65;39:4.25;40:3.22;50:3.94;28:13.13 1:1.59;4:5.86;28:-5.06 null null null [C@H]12[C@H]([C@@](CC(N)=O)(C)C3=[N+]1[Ni-2]45[N+]=6[C@H](C3)[C@H]([C@@H]7CCC(C(C67)=C8N5C(=CC9=[N+]4[C@]%10(C2)[C@@]([C@@H]9CCC([O-])=O)(C)CC(N%10)=O)[C@H]([C@@H]8CCC([O-])=O)CC([O-])=O)=O)CC([O-])=O)CCC([O-])=O XLFIRMYGVLUNOY-SXMZNAGASA-H 60540 InChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27H,3-12,14-17H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61);/q;+2/p-6/t18-,19-,20-,21-,22+,23+,25+,27-,40-,41-,42-;/m0./s1 CPD-7425 cpd03426 MNXM863 scl Sirohydrochlorin C42H38N4O16 854 ModelSEED -8 1 0 null 0 10000000 10000000 22:3.04;20:4.3;45:3.41;53:4.08;43:3.88;50:3.66 null null null [O-]C(=O)CC[C@@H]1C2=N/C(=C\C3=N/C(=C\c4[nH]c(/C=c/5\[nH]/c(=C\2)/c(CC(=O)[O-])c5CCC(=O)[O-])c(CCC(=O)[O-])c4CC(=O)[O-])/[C@@]([C@@H]3CCC(=O)[O-])(C)CC(=O)[O-])/[C@@]1(C)CC(=O)[O-] KWIZRXMMFRBUML-AHGFGAHVSA-F 18023;15090;26691;9167;58351 InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-8/b25-13-,29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1 C05778 scl;srch SIROHYDROCHLORIN cpd03427 MNXM30876 (3Z)-Phycocyanobilin (3Z)-Phycocyanobilin C33H36N4O6 584 ModelSEED -2 1 0 null 0 5.47 9.79078 21:12.55;24:14.59;30:10.8;43:4.52;27:3.96;4:16.83 21:-2.63;30:-0.34;11:3.14 null null null CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(c(c3CCC(=O)[O-])C)/C=C/3\NC(=O)[C@@H](\C3=C\C)C)/C(=C2C)CCC(=O)[O-])/NC1=O XAVVMXGLKJSJDU-NSNBCYBJSA-L 15617;10895;223;47955;57437 InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b20-7-,26-13-,27-14-,29-15-/t19-/m1/s1 C05786 3Z-PHYCOCYANOBILIN cpd03428 MNXM162526 Bilirubin-bisglucuronoside Bilirubin-bisglucuronoside C45H50N4O18 934 ModelSEED -2 1 0 null 0 -427.56 7.77916 12:3.57;25:2.97;24:12.97;34:11.04;29:10.45;11:12.47 11:-3.74;24:-3.74;23:-3.54;10:-3.54;34:-0.41;29:-0.41 null null null C=CC1=C(C)/C(=C/c2[nH]c(c(c2C)CCC(=O)O[C@@H]2O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]2O)O)O)Cc2[nH]c(c(c2CCC(=O)O[C@@H]2O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]2O)O)O)C)/C=C/2\NC(=O)C(=C2C=C)C)/NC1=O SCJLWMXOOYZBTH-SDXZDYKGSA-L HMDB03325;HMDB06518 159149 18392;13899;22871;22873;3100;58471 InChI=1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/p-2/b26-13+,27-14+/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1 C05787 BILIRUBIN-BISGLUCURONOSIDE cpd03429 MNXM7786 L-Urobilinogen L-Urobilinogen C33H46N4O6 594 ModelSEED -2 1 0 null 0 -118.86 4.12085 19:4.05;31:4.65;12:18.52;34:14.09;25:14.69;4:17.5 25:-0.03;34:-0.03 null null null CC[CH]1C(=O)N[CH]([CH]1C)Cc1[nH]c(c(c1C)CCC(=O)[O-])Cc1[nH]c(c(c1CCC(=O)[O-])C)C[CH]1NC(=O)[CH]([CH]1CC)C VKGRRZVYCXLHII-UHFFFAOYSA-L HMDB04157 36479 InChI=1S/C33H48N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h16,19-21,26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2 C05789 cpd03430 MNXM5986 Urobilinogen Urobilinogen C33H42N4O6 590 ModelSEED -2 1 0 null 0 -94.52 5.11882 25:14.51;31:4.66;19:4.06;18:16.98;27:17.54;34:13.91 25:-0.04;34:-0.04 null null null CCC1=C(C)[CH](NC1=O)Cc1[nH]c(c(c1C)CCC(=O)[O-])Cc1[nH]c(c(c1CCC(=O)[O-])C)C[CH]1NC(=O)C(=C1CC)C OBHRVMZSZIDDEK-UHFFFAOYSA-L HMDB01898 29026;27246;5844 InChI=1S/C33H44N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2 C05790 cpd03431 MNXM3249 D-Urobilinogen D-Urobilinogen C33H40N4O6 588 ModelSEED -2 1 0 null 0 -77.64 5.12563 25:14.46;31:4.66;19:4.06;34:13.85;27:16.91;18:17.47 25:-0.04;34:-0.03 null null null CCC1=C(C)C(=O)N[CH]1Cc1[nH]c(c(c1C)CCC(=O)[O-])Cc1[nH]c(c(c1CCC(=O)[O-])C)C[CH]1NC(=O)C(=C1C)C=C KSQFFJKKJAEKTB-UHFFFAOYSA-L HMDB04158 4260 InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,26-27,34-35H,2,7,9-15H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2 C05791 CPD-17978 cpd03432 MNXM93534 L-Urobilin L-Urobilin C33H44N4O6 592 ModelSEED -2 1 0 null 0 -102.27 4.32902 19:4.46;31:3.87;4:16.87;34:13.97;25:14.57 12:6.02;25:-0.03;34:-0.06 null null null CC[CH]1C(=O)N[CH]([CH]1C)CC1=N/C(=C/c2[nH]c(c(c2CCC(=O)[O-])C)C[CH]2NC(=O)[CH]([CH]2CC)C)/C(=C1C)CCC(=O)[O-] DEEUSUJLZQQESV-RWPZCVJISA-L HMDB04159 InChI=1S/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b28-15+ C05793 cpd03433 MNXM88581 I-Urobilin I-Urobilin C33H40N4O6 588 ModelSEED -2 1 0 null 0 -77.93 5.18777 25:13.77;19:4.47;31:3.88;27:16.35;34:14.37;4:16.95 12:5.98;34:-0.08;25:-0.05 null null null CCC1=C(C)[CH](NC1=O)CC1=N/C(=C/c2[nH]c(c(c2CCC(=O)[O-])C)C[CH]2NC(=O)C(=C2CC)C)/C(=C1C)CCC(=O)[O-] KDCCOOGTVSRCHX-MBTHVWNTSA-L HMDB04160 36378;27245;5843 InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b28-15- C05794 cpd03434 MNXM8511 D-Urobilin D-Urobilin C33H38N4O6 586 ModelSEED -2 1 0 null 0 -61.05 5.27423 34:13.71;19:4.47;31:3.88;4:16.88;27:16.21;25:14.32 12:5.96;34:-0.06;25:-0.05 null null null CCC1=C(C)C(=O)N[CH]1Cc1[nH]c(c(c1C)CCC(=O)[O-])/C=C\1/N=C(C(=C1CCC(=O)[O-])C)C[CH]1NC(=O)C(=C1C)C=C DOKCNDVEPDZOJQ-RWPZCVJISA-L HMDB04161 4259 InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,15,26-27,35H,2,7,9-14H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b28-15+ C05795 CPD-17979 cpd03435 MNXM75041 Pheophytins Pheophytins C56H75N4O6 899 ModelSEED -1 1 0 null 0 10000000 10000000 6:12.53;4:2.76;32:13.5;47:18.31 8:6.4;18:-7.5;31:-6.85;29:4.58 null null null COC(=O)C1=C2C3=N/C(=C\C4=C(C)/C(=C/C)/C(=N4)/C=c/4\[nH+]/c(=C\c5[nH]c2c(C1=O)c5C)/c(CC)c4C)/[C@H]([C@@H]3CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)C 8108 cpd03436 MNXM43261 Bacterio-pheophytins Bacterio-pheophytins C56H77N4O6 901 ModelSEED -1 1 0 null 0 10000000 10000000 6:13.02;47:18.32;4:5.92;32:13.7 18:-7.5;31:-6.85;8:2.76;29:4.53 null null null COC(=O)C1=C2C3=N/C(=C\C4=C(C)/C(=C(\C)/[O-])/C(=[NH+]4)/C=C/4\[NH+]/C(=C\c5[nH]c2c(C1=O)c5C)/[C@H](CC)[C@H]4C)/[C@H]([C@@H]3CCC(=O)OCC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)C SCVAMOPUQZPIPM-QXWGYMDKSA-O 2978 InChI=1S/C56H77N4O6/c1-13-40-35(7)42-30-47-49(39(11)61)37(9)44(58-47)28-43-36(8)41(53(59-43)51-52(56(64)65-12)55(63)50-38(10)45(60-54(50)51)29-46(40)57-42)25-26-48(62)66-27-17-24-34(6)23-16-22-33(5)21-15-20-32(4)19-14-18-31(2)3/h24,28-33,35-36,40-41,58,60H,13-23,25-27H2,1-12H3/q-1/p+1/b34-24+,42-30-,43-28-,44-28-,45-29-,46-29-,47-30-,53-51-/t32-,33-,35-,36+,40-,41+/m1/s1 cpd03437 MNXM8063 2-Hexaprenylphenol 2-Hexaprenylphenol C36H54O 502 ModelSEED 0 1 0 null 0 155.39 3.15311 35:9.33 35:-6.01 null null null C/C(=C\CC/C(=C/CC/C(=C/Cc1ccccc1O)/C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C SWYAYSXDWCPYPJ-DUBIXASGSA-N 1110 InChI=1S/C36H54O/c1-29(2)15-10-16-30(3)17-11-18-31(4)19-12-20-32(5)21-13-22-33(6)23-14-24-34(7)27-28-35-25-8-9-26-36(35)37/h8-9,15,17,19,21,23,25-27,37H,10-14,16,18,20,22,24,28H2,1-7H3/b30-17+,31-19+,32-21+,33-23+,34-27+ C05800 cpd03438 MNXM6706 2-Hexaprenyl-6-hydroxyphenol 2-Hexaprenyl-6-hydroxyphenol C36H54O2 518 ModelSEED 0 1 0 null 0 115.91 3.21534 38:12.45;35:8.62 35:-6.34;38:-6.3 null null null C/C(=C\CC/C(=C/CC/C(=C/Cc1cccc(c1O)O)/C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C LXZAKEGPNJYZBT-LSRIWWPWSA-N 1107 InChI=1S/C36H54O2/c1-28(2)14-8-15-29(3)16-9-17-30(4)18-10-19-31(5)20-11-21-32(6)22-12-23-33(7)26-27-34-24-13-25-35(37)36(34)38/h13-14,16,18,20,22,24-26,37-38H,8-12,15,17,19,21,23,27H2,1-7H3/b29-16+,30-18+,31-20+,32-22+,33-26+ C05801 cpd03439 MNXM4291 2hp6mp 2-Hexaprenyl-6-methoxyphenol C37H56O2 532 ModelSEED 0 1 0 null 0 130.56 3.26121 35:9.79 35:-5.15;38:-6.59 null null null COc1cccc(c1O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C WVPRAWNIVDFQBO-DUBIXASGSA-N HMDB06817 2164814 1109 InChI=1S/C37H56O2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)27-28-35-25-14-26-36(39-8)37(35)38/h14-15,17,19,21,23,25-27,38H,9-13,16,18,20,22,24,28H2,1-8H3/b30-17+,31-19+,32-21+,33-23+,34-27+ C05802 2hp6mp 2-HEXAPRENYL-6-METHOXYPHENOL cpd03440 MNXM6707 2hp6mbq 2-Hexaprenyl-6-methoxy-1,4-benzoquinone C37H54O3 546 ModelSEED 0 1 0 null 0 110.34 3.41857 33:15.48 38:-6.83 null null null COC1=CC(=O)C=C(C1=O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C SCPRZSDIZDIQOW-FRICUITQSA-N HMDB06818 27752;1108;19590 InChI=1S/C37H54O3/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38)27-36(40-8)37(34)39/h14,16,18,20,22,24,26-27H,9-13,15,17,19,21,23,25H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+ C05803 CPD-11655 cpd03441 MNXM6067 2hpmmbq 2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinone C38H56O3 560 ModelSEED 0 1 0 null 0 109.93 3.50518 38:15.8 39:-6.83 null null null COC1=CC(=O)[CH](/C(=C\C=C(\CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)/C)/C1=O)C RLVSEUWSBSQQOE-NSUIJKAQSA-N HMDB06819 28711;1106;19589 InChI=1S/C38H56O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+ C05804 CPD-11656 cpd03442 MNXM5466 2hpmhmbq 2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone C38H55O4 575 ModelSEED -1 1 0 null 0 80.37 3.74034 41:4.71 39:-7.22;41:-7.3 null null null COC1=C([O-])[CH](C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)C(=C)C(=O)C1=O YPBJTTYNKXYYKL-HGJBZHBGSA-M HMDB06820 28753;1105;19588 InChI=1S/C38H56O4/c1-27(2)15-10-16-28(3)17-11-18-29(4)19-12-20-30(5)21-13-22-31(6)23-14-24-32(7)25-26-34-33(8)35(39)37(41)38(42-9)36(34)40/h15,17,19,21,23,25,41H,10-14,16,18,20,22,24,26H2,1-9H3/p-1/b28-17+,29-19+,30-21+,31-23+,32-25+ C05805 cpd03443 MNXM2195 3ophb 3-Octaprenyl-4-hydroxybenzoate C47H69O3 681 ModelSEED -1 1 0 null 0 128.94 4.18677 49:4.35;46:9.48 46:-6.11 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/Cc1cc(ccc1O)C(=O)[O-])/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C UTIBHEBNILDQKX-LQOKPSQISA-M 1617;50116 InChI=1S/C47H70O3/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,49,50)/p-1/b37-19+,38-21+,39-23+,40-25+,41-27+,42-29+,43-31+ C05809 3ophb 3-OCTAPRENYL-4-HYDROXYBENZOATE cpd03444 MNXM1886 2oph 2-Octaprenylphenol C46H70O 638 ModelSEED 0 1 0 null 0 211.57 4.13648 45:9.33 45:-6.01 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/Cc1ccccc1O)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C VUNQJPPPTJIREN-CMAXTTDKSA-N 40407;1236;40398 InChI=1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+ C05810 2oph 2-OCTAPRENYLPHENOL cpd03445 MNXM1635 2ohph 2-Octaprenyl-6-hydroxyphenol C46H70O2 654 ModelSEED 0 1 0 null 0 172.09 4.18411 48:12.45;45:8.62 45:-6.34;48:-6.3 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/Cc1cccc(c1O)O)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C YGTMSXVYLRCOLD-MGDAWYEDSA-N 1233;62730 InChI=1S/C46H70O2/c1-10-36(2)19-11-20-37(3)21-12-22-38(4)23-13-24-39(5)25-14-26-40(6)27-15-28-41(7)29-16-30-42(8)31-17-32-43(9)35-44-33-18-34-45(47)46(44)48/h10,18,20,22,24,26,28,30,32-34,47-48H,11-17,19,21,23,25,27,29,31,35H2,1-9H3/b36-10+,37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+ C05811 2ohph 2-OCTAPRENYL-6-HYDROXYPHENOL cpd03446 MNXM1707 2omph 2-Octaprenyl-6-methoxyphenol C47H72O2 668 ModelSEED 0 1 0 null 0 186.74 4.22508 45:9.79 45:-5.15;48:-6.59 null null null COc1cccc(c1O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C MYNOBJRQIKYBRD-MGHGRUFNSA-N 1235 InChI=1S/C47H72O2/c1-11-37(2)20-12-21-38(3)22-13-23-39(4)24-14-25-40(5)26-15-27-41(6)28-16-29-42(7)30-17-31-43(8)32-18-33-44(9)36-45-34-19-35-46(49-10)47(45)48/h11,19,21,23,25,27,29,31,33-35,48H,12-18,20,22,24,26,28,30,32,36H2,1-10H3/b37-11+,38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+ C05812 2omph 2-OCTAPRENYL-6-METHOXYPHENOL cpd03447 MNXM1903 2ombz 2-Octaprenyl-6-methoxy-1,4-benzoquinone C47H70O3 682 ModelSEED 0 1 0 null 0 166.52 4.3477 43:15.48 48:-6.83 null null null COC1=CC(=O)C=C(C1=O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C AFTBILPWMUSGIN-MYCGWMCTSA-N 28423;1234;19730 InChI=1S/C47H70O3/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48)35-46(50-10)47(44)49/h18,20,22,24,26,28,30,32,34-35H,11-17,19,21,23,25,27,29,31,33H2,1-10H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+ C05813 2ombz CPD-15152 cpd03448 MNXM90440 2ommb 2-Octaprenyl-3-methyl-6-methoxy-1,4-benzoquinone C48H72O3 696 ModelSEED 0 1 0 null 0 166.11 4.4215 48:15.8 49:-6.83 null null null COC1=CC(=O)[CH](/C(=C\C=C(\CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)/C)/C1=O)C FLYBTLROCQBHMR-KFSSTAEESA-N 28636;1232;19729 InChI=1S/C48H72O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+ C05814 2ommb CPD-15153 cpd03449 MNXM91072 OCTAPRENYL-METHYL-OH-METHOXY-BENZQ 2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone C48H72O4 711 ModelSEED 0 1 0 null 0 136.55 4.61015 51:4.71 49:-7.22;51:-7.3 null null null COC1=C(O)C(=O)C(=C(C1=O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)C JCTZZCUQMAEFJG-WDXILIIOSA-M InChI=1S/C48H72O4/c1-35(2)19-12-20-36(3)21-13-22-37(4)23-14-24-38(5)25-15-26-39(6)27-16-28-40(7)29-17-30-41(8)31-18-32-42(9)33-34-44-43(10)45(49)47(51)48(52-11)46(44)50/h19,21,23,25,27,29,31,33,51H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/p-1/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+ C05815 cpd03450 MNXM92663 ssaltpp Succinatesemialdehyde-thiamindiphosphateanion C16H22N4O10P2S 524 ModelSEED -2 1 0 null 0 -464.6 2.63554 32:3.98;29:12.71;25:1.77;21:2.5 14:5.28;12:-2.88;29:-3.91;1:0.97 null null null null ssaltpp cpd03451 MNXM1249 2shchc SHCHC C11H10O6 238 ModelSEED -2 1 0 null 0 -192.47 1.20493 17:3.63;13:4.34;10:19.85;8:14.56 14:-5.86;8:-3.08 null null null [O-]C(=O)CCC(=O)C1=CC=C[C@H]([C@@H]1C(=O)[O-])O QJYRAJSESKVEAE-PSASIEDQSA-L 39564;58689 InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/p-2/t8-,10-/m1/s1 C05817 2shchc CPD-9923 cpd03452 MNXM114390 seramp (L-Seryl)adenylate C13H19N6O9P 434 ModelSEED 0 1 0 null 0 -331 2.91075 29:15.06;22:6.53;11:13.16;21:1.72 1:-7.37;17:-0.69;28:7.1;11:-3.61;8:5.71;29:-2.78 null null null OC[C@H](C(=O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])N UVSYURUCZPPUQD-MACXSXHHSA-M 286;61231;61645 InChI=1S/C13H19N6O9P/c14-5(1-20)13(23)28-29(24,25)26-2-6-8(21)9(22)12(27-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-22H,1-2,14H2,(H,24,25)(H2,15,16,17)/p-1/t5-,6+,8+,9+,12+/m0/s1 C05820 seramp SERYL-AMP cpd03453 MNXM883 enter Enterobactin C30H27N3O15 669 ModelSEED 0 1 0 null 0 10000000 10000000 8:7.1;43:8.05;48:12.32;46:11.84;12:11.36;40:7.58 46:-6.33;12:-6.33;48:-6.33;8:-6.56;23:-4.72;5:-4.72 null null null O=C(c1cccc(c1O)O)N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)NC(=O)c1cccc(c1O)O)NC(=O)c1cccc(c1O)O SERBHKJMVBATSJ-BZSNNMDCSA-M HMDB32199 1222366 28855;23923;4799;38150;77805 InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/p-1/t16-,17-,18-/m0/s1 C05821 enter ENTEROBACTIN cpd03454 MNXM2182 3cmp 3'-CMP C9H12N3O8P 322 ModelSEED -2 1 0 null 0 -345.38 1.91544 19:1.63;17:14.78;8:13.16;20:6.72 4:-4.24;8:-3.62;18:-7.29;17:-2.9;10:3.02 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1ccc(nc1=O)N UOOOPKANIPLQPU-XVFCMESISA-L 53013;1335;23517;28929;41345;41615;60875 InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1 C05822 3cmp CPD-3711 cpd03455 MNXM6822 3-Mercaptolactate 3-Mercaptolactate C3H5O3S 121 ModelSEED -1 1 0 null 0 -118.644 0.681037 6:3.73;4:14.5;7:9.95 7:-9.67;4:-3.79 null null null [O-]C(=O)[C@H](CS)O OLQOVQTWRIJPRE-REOHCLBHSA-M HMDB02127 28580;1572;20102 InChI=1S/C3H6O3S/c4-2(1-7)3(5)6/h2,4,7H,1H2,(H,5,6)/p-1/t2-/m0/s1 C05823 cpd03456 MNXM2428 slcys S-sulfocysteine C3H6NO5S2 200 ModelSEED -1 1 0 null 0 10000000 10000000 3:-1.87;9:1.17 10:8.99 null null null null NOKPBJYHPHHWAN-REOHCLBHSA-M HMDB00731 27891;22075;8974;62225 InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1 C05824 scys__L;slfcys SULFO-CYSTEINE cpd03457 MNXM5457 2-Amino-5-oxohexanoate 2-Amino-5-oxohexanoate C6H11NO3 145 ModelSEED 0 1 0 null 0 -113.08 0.386345 5:18.83;6:2.25 10:-7.33;4:9.31 null null null CC(=O)CC[CH](C(=O)[O-])[NH3+] KSIJECNNZVKMJG-UHFFFAOYSA-N 1010;19450 InChI=1S/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10) C05825 cpd03458 MNXM5416 Methylimidazoleacetaldehyde Methylimidazoleacetaldehyde C6H8N2O 124 ModelSEED 0 1 0 null 0 20.51 1.15919 4:13.33 3:6.28;9:-7.48 null null null Cn1cc(nc1)CC=O GCQHUBANENYTLB-UHFFFAOYSA-N HMDB04181 28104;1605;19063;20135;644 InChI=1S/C6H8N2O/c1-8-4-6(2-3-9)7-5-8/h3-5H,2H2,1H3 C05827 cpd03459 MNXM164040 Methylimidazoleacetate Methylimidazoleacetate C6H7N2O2 139 ModelSEED -1 1 0 null 0 -32.19 1.15289 9:3.68 3:6.45 null null null [O-]C(=O)Cc1cn(cn1)C ZHCKPJGJQOPTLB-UHFFFAOYSA-M HMDB02820 132918;1606 InChI=1S/C6H8N2O2/c1-8-3-5(7-4-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)/p-1 C05828 cpd03460 MNXM5237 N-Carbamyl-L-glutamate N-Carbamyl-L-glutamate C6H8N2O5 188 ModelSEED -2 1 0 null 0 -202.34 0.997562 7:2.94;3:14.84;12:4.13 3:-0.27 null null null [O-]C(=O)CC[C@@H](C(=O)[O-])NC(=O)N LCQLHJZYVOQKHU-VKHMYHEASA-L HMDB15673 71028 InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/p-2/t3-/m0/s1 C05829 N-CARBAMYL-L-GLUTAMATE cpd03461 MNXM10445 8-Methoxykynurenate 8-Methoxykynurenate C11H8NO4 218 ModelSEED -1 1 0 null 0 -85.11 1.83047 11:7.18;15:1.07 8:-8.87;11:-8.02;4:4.64 null null null COc1cccc2c1nc(cc2O)C(=O)[O-] BXZSKDOPGDPDEG-UHFFFAOYSA-M HMDB60426 2323 InChI=1S/C11H9NO4/c1-16-9-4-2-3-6-8(13)5-7(11(14)15)12-10(6)9/h2-5H,1H3,(H,12,13)(H,14,15)/p-1 C05830 cpd03462 MNXM10059 3-Methoxyanthranilate 3-Methoxyanthranilate C8H8NO3 166 ModelSEED -1 1 0 null 0 -73.82 1.19207 6:16.61;8:1.9 11:-8.65;6:4.78 null null null COc1cccc(c1N)C(=O)[O-] SXOPCLUOUFQBJV-UHFFFAOYSA-M HMDB60374 20109;27440;1578 InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)/p-1 C05831 cpd03463 MNXM38156 5-Hydroxyindoleacetylglycine 5-Hydroxyindoleacetylglycine C12H11N2O4 247 ModelSEED -1 1 0 null 0 -93.89 1.68696 12:9.55;5:17.36;17:3.15;13:15.76 3:-2.21;12:-5.51;13:-4.18 null null null [O-]C(=O)CNC(=O)Cc1c[nH]c2c1cc(O)cc2 LFUCRBSGQMAKCO-UHFFFAOYSA-M HMDB04185 27631;20586;2072 InChI=1S/C12H12N2O4/c15-8-1-2-10-9(4-8)7(5-13-10)3-11(16)14-6-12(17)18/h1-2,4-5,13,15H,3,6H2,(H,14,16)(H,17,18)/p-1 C05832 cpd03464 MNXM10010 3-Methyldioxyindole 3-Methyldioxyindole C9H9NO2 163 ModelSEED 0 1 0 null 0 -42.94 1.57796 5:11.18;9:12.81 5:-1.21;9:-3.99 null null null O=C1Nc2c(C1(C)O)cccc2 XCHBYBKNFIOSBB-UHFFFAOYSA-N HMDB04186 28254;1600;20130 InChI=1S/C9H9NO2/c1-9(12)6-4-2-3-5-7(6)10-8(9)11/h2-5,12H,1H3,(H,10,11) C05834 cpd03465 MNXM91889 2-Formaminobenzoylacetate 2-Formaminobenzoylacetate C10H8NO4 206 ModelSEED -1 1 0 null 0 -112.01 1.11254 14:3.62;7:16.1;6:12.73 6:-1.04;8:-7.72 null null null O=CNc1ccccc1C(=O)CC(=O)[O-] ZGQVEYFFYPOUKD-UHFFFAOYSA-M 1098 InChI=1S/C10H9NO4/c12-6-11-8-4-2-1-3-7(8)9(13)5-10(14)15/h1-4,6H,5H2,(H,11,12)(H,14,15)/p-1 C05835 cpd03466 MNXM162787 Indole-3-acetaldoxime Indole-3-acetaldoxime C10H10N2O 174 ModelSEED 0 1 0 null 0 46.67 3.53256 7:16.2;13:12.87 12:7.34;13:-3.73;2:-7.04 null null null null ZLIGRGHTISHYNH-UHFFFAOYSA-N 28311;24799;5903 InChI=1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2 cpd03467 MNXM4000 Glucobrassicin Glucobrassicin C16H19N2O9S2 447 ModelSEED -1 1 0 null 0 -232.94 3.98143 27:14.61;21:12.82;28:13.64;7:16.14;29:15.18;22:-3.38 21:-3.61;27:-3.5;28:-3.49;16:-4.41;29:-2.9;13:0.7 null null null OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)[O-])/Cc2c[nH]c3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O DNDNWOWHUWNBCK-JZYAIQKZSA-M 29028;24815;5398;60794;64962 InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/p-1/t11-,13-,14+,15-,16+/m1/s1 C05837 cpd03468 MNXM3237 2-Coumarinate 2-Coumarinate C9H7O3 163 ModelSEED -1 1 0 null 0 -71.75 1.10005 12:3.54;7:9.35 7:-6.04 null null null [O-]C(=O)/C=C\c1ccccc1O PMOWTIHVNWZYFI-WAYWQWQTSA-M HMDB41592;HMDB62655 23399;23401;28873;10469;23284;47921 InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-5- C05838 2coum CPD-7418 cpd03469 MNXM3238 beta-D-Glucosyl-2-coumarinate beta-D-Glucosyl-2-coumarinate C15H17O8 325 ModelSEED -1 1 0 null 0 -230.23 1.89801 12:3.2;21:15.2;22:13.53;23:12.65;19:14.6 23:-3.74;19:-3.51;22:-3.49;7:-8.51;14:-4.11;21:-2.9 null null null OC[C@H]1O[C@@H](Oc2ccccc2/C=C\C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O GVRIYIMNJGULCZ-QLFWQTQQSA-M HMDB60077 62223;10487;62251 InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-5-/t10-,12-,13+,14-,15-/m1/s1 C05839 bdg2hc CPD-7417 cpd03470 MNXM599 iasp Iminoaspartate C4H3NO4 129 ModelSEED -2 1 0 null 0 -173.6 1.69155 8:5.08;6:3.46 4:2.51 null null null [O-]C(=O)/C=C(/C(=O)[O-])\[NH2+] NMUOATVLLQEYHI-UHFFFAOYSA-M HMDB01131 50616;24784;5878;58831;77875 InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)/p-1 C05840 iasp IMINOASPARTATE cpd03471 MNXM1915 Nicotinate D-ribonucleoside Nicotinate D-ribonucleoside C11H13NO6 255 ModelSEED 0 1 0 null 0 -167.68 1.96259 13:13.98;9:12.26;17:2.76;16:14.91 9:-3.98;3:-4.83;16:-2.9;13:-3.55 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)[n+]1cccc(c1)C(=O)[O-] PUEDDPCUCPRQNY-ZYUZMQFOSA-N HMDB06809 8869365 27748;25531;61161;7560;58527 InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/t7-,8-,9-,10-/m1/s1 C05841 nicrns CPD-8259 cpd03472 MNXM63843 N'-Methyl-2-pyridone-5-carboxamide N'-Methyl-2-pyridone-5-carboxamide C7H8N2O2 152 ModelSEED 0 1 0 null 0 -37.45 1.55366 7:15.93 7:-3.56;5:-0.16 null null null NC(=O)c1ccc(=O)n(c1)C JLQSXXWTCJPCBC-UHFFFAOYSA-N HMDB04193 27410;21800;7358 InChI=1S/C7H8N2O2/c1-9-4-5(7(8)11)2-3-6(9)10/h2-4H,1H3,(H2,8,11) C05842 cpd03473 MNXM63841 1-Methyl-4-pyridone-3-carboximide 1-Methyl-4-pyridone-3-carboximide C7H8N2O2 152 ModelSEED 0 1 0 null 0 -19.88 1.47071 5:19.01;8:15.73 7:-0.33;8:-2.51 null null null Cn1ccc(=O)c(c1)C(=O)N KTLRWTOPTKGYQY-UHFFFAOYSA-N HMDB04194 27838;21801;64407;7359 InChI=1S/C7H8N2O2/c1-9-3-2-6(10)5(4-9)7(8)11/h2-4H,1H3,(H2,8,11) C05843 cpd03474 MNXM38125 5-Glutamyl-taurine 5-Glutamyl-taurine C7H13N2O6S 253 ModelSEED -1 1 0 null 0 -233.742 1.07699 15:1.59;3:-1.09;7:15.08 7:-0.52;14:9.31 null null null O=C(CC[C@@H](C(=O)[O-])[NH3+])NCCS(=O)(=O)[O-] WGXUDTHMEITUBO-YFKPBYRVSA-M HMDB04195 27694;20571;2059 InChI=1S/C7H14N2O6S/c8-5(7(11)12)1-2-6(10)9-3-4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14,15)/p-1/t5-/m0/s1 C05844 cpd03475 MNXM63480 N-Acetyl-D-galactosaminyldiphosphoundecaprenol N-Acetyl-D-galactosaminyldiphosphoundecaprenol C54H85NO12P2 1001 ModelSEED -2 1 0 null 0 -323.99 5.65056 66:14.89;59:13.21;64:1.68;68:2.47;51:15.53;55:14.32 51:-4.19;52:-4.09;59:-3.49;66:-2.9;55:-3.38 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(/C/C=C(/C/C=C(/C/C=C(/C/C=C(/C/C=C(/C/C=C(/C/C=C(/C/C=C(/C/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)[O-])[O-])[C@@H]([C@H]([C@H]1O)O)NC(=O)C ZKFSHNSNRONOEA-NOVYZZLPSA-L 27756;21515;7121 InChI=1S/C54H87NO12P2/c1-38(2)15-14-16-39(3)17-18-40(4)19-20-41(5)21-22-42(6)23-24-43(7)25-26-44(8)27-28-45(9)29-30-46(10)31-32-47(11)33-34-48(12)35-36-64-68(60,61)67-69(62,63)66-54-51(55-49(13)57)53(59)52(58)50(37-56)65-54/h15,17,19,21,23,25,27,29,31,33,35,50-54,56,58-59H,14,16,18,20,22,24,26,28,30,32,34,36-37H2,1-13H3,(H,55,57)(H,60,61)(H,62,63)/p-2/b39-17+,40-19+,41-21+,42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+/t50-,51-,52+,53-,54-/m1/s1 C05845 cpd03476 MNXM100 Polyprenyl diphosphate Polyprenyl diphosphate C5H10O7P2 244 ModelSEED -2 1 0 null 0 -439.84 0.57919 null null null C/C(=C\COP(=O)(OP(=O)(O)[O-])[O-])/CCC=C(C)C GVVPGTZRZFNKDS-JXMROGBWSA-K HMDB01285;HMDB01560;HMDB02239;HMDB06506 191409 17211;14299;24223;42877;5332;58057 InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/b10-7+ C00341 grdp GERANYL-PP cpd03477 MNXM1053 Vitamin K1 oxide Vitamin K1 oxide C31H46O3 466 ModelSEED 0 1 0 null 0 -21.98 6.63037 3:-3.98;9:-9.21;12:-8.44 null null null C[CH](CCC[CH](CCCC(C)C)C)CCC/C(=C/CC12OC2(C)C(=O)c2c(C1=O)cccc2)/C KUTXFBIHPWIDJQ-LKUDQCMESA-N HMDB02972;HMDB62451 28371;10010;27302 InChI=1S/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+ C05849 cpd03479 MNXM2111 Rattex Rattex C9H6O2 146 ModelSEED 0 1 0 null 0 -27.19 1.72984 11:-6.94 null null null O=c1ccc2c(o1)cccc2 ZYGHJZDHTFUPRJ-UHFFFAOYSA-N HMDB01218 76328 28794;101256;23402;3906;41552 InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H C05851 coumarin COUMARIN cpd03480 MNXM2160 2-Hydroxyphenylacetate 2-Hydroxyphenylacetate C8H7O3 151 ModelSEED -1 1 0 null 0 -89.36 0.86626 10:4;6:9.38 6:-6.02 null null null [O-]C(=O)Cc1ccccc1O CCVYRRGZDBSHFU-UHFFFAOYSA-M HMDB00669 28478;1169;19655;62423 InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C05852 2hyoxplac CPD-11495 cpd03481 MNXM2476 2phetoh 2-phenylethanol C8H10O 122 ModelSEED 0 1 0 null 0 -6.66 0.805469 9:15.94 9:-2.39 null null null OCCc1ccccc1 WRMNZCZEMHIOCP-UHFFFAOYSA-N HMDB33944 49000;44780;8096 InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2 C05853 2phetoh CPD-7035 cpd03482 MNXM8074 4-Carboxy-2-oxo-4-pentanoate 4-Carboxy-2-oxo-4-pentanoate C6H4O5 156 ModelSEED -2 1 0 null 0 -169.5 0.658074 5:4.01;10:2.76 9:-9.76 null null null null cpd03483 MNXM6885 p-Coumaryl alcohol 4-O-glucoside p-Coumaryl alcohol 4-O-glucoside C15H20O7 312 ModelSEED 0 1 0 null 0 -185.46 1.92315 19:13.53;22:15.76;20:14.56;21:12.65;18:15.1 21:-3.74;20:-3.51;19:-3.49;12:-4.11;18:-2.9;22:-2.53 null null null OC/C=C/c1ccc(cc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O CRVXJSNSTGEXDX-HHMSBIESSA-N 27588;1862;20406;86915 InChI=1S/C15H20O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h1-6,11-20H,7-8H2/b2-1+/t11-,12-,13+,14-,15-/m1/s1 C05855 cpd03484 MNXM7799 Thiamine aldehyde Thiamine aldehyde C12H15N4OS 263 ModelSEED 1 1 0 null 0 61.66 2.55983 9:9.54 15:5.54;16:-7.07;8:-8.96;13:-2.15 null null null O=CCc1sc[n+](c1C)Cc1cnc(nc1N)C YLTKXCQXTWMOIT-UHFFFAOYSA-N 27824;26947;9535 InChI=1S/C12H15N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15)/q+1 C05856 THIAMINE-ALDEHYDE cpd03485 MNXM12354 acmam N-Acetyl-D-muramoate C11H18NO8 292 ModelSEED -1 1 0 null 0 -276 1.67303 8:13.42;19:3.58;6:15.48;11:11.95;18:14.72 6:-4.17;10:-4.17;8:-3.49;4:-3.37;18:-2.9;11:-4.13 null null null null acmam cpd03486 MNXM88515 uaAgla N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenol C86H140N7O21P2 1668 ModelSEED -3 1 0 null 0 -598.96 7.3327 27:14.3;25:2.35;78:3;14:1.66;54:3.8;16:13.36 27:-4.56;35:-4.45;16:-3.49;71:10.21 null null null null 28274;21616;27204;9874 uaAgla cpd03487 MNXM88512 uaaAgla Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine C94H153N8O26P2 1871 ModelSEED -3 1 0 null 0 -751.79 8.16683 33:14.18;39:13.2;44:2.35;89:3;29:1.66;64:3.8 23:-4.56;39:-3.49;81:10.21;33:-3.38 null null null null 27745;27199;9869 uaaAgla cpd03488 MNXM88510 uaaAgtla Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutaminyl-L-lysyl-D-alanyl-D-alanine C94H155N9O25P2 1871 ModelSEED -2 1 0 null 0 -709.35 8.31097 33:14.07;89:3.07;23:14.56;29:1.66;39:13.18;44:2.37 23:-4.56;46:-4.45;39:-3.49;81:10.2;33:-3.38 null null null null 28267;27196;9866 uaaAgtla cpd03489 MNXM88509 Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine C104H170N14O30P2 2156 ModelSEED -2 1 0 null 0 -862.25 10.6214 33:14.07;93:3.07;29:1.66;39:13.18;23:14.55;44:2.37 23:-4.56;46:-4.45;39:-3.49;125:7.14;33:-3.38 null null null null 27523;27195;9865 cpd03490 MNXM7864 uGgl UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysine C34H52N7O24P2 1004 ModelSEED -3 1 0 null 0 -984.91 4.38757 14:1.63;49:2.73;43:13.01;63:3.28;51:9.34;25:2.25 43:-3.6;40:-3.51;51:-5.7;67:10.27 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)[O-])CCCC[NH3+])C)C)NC(=O)C WXBLSQNZKMJACT-BYEZXYKXSA-K 16329;13479;22131;9838;57736;83903 InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/p-3/t14-,15+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1 C05892 uGgl CPD-209 cpd03491 MNXM1344 uaaGgla Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine C94H153N8O26P2 1871 ModelSEED -3 1 0 null 0 -751.79 8.16683 79:14.18;95:13.2;85:1.63;99:2.26;129:3.25;107:2.74 79:-4.56;95:-3.49;125:10.21;89:-3.38 null null null [NH3+]CCCC[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)NC(=O)CC[C@H](C(=O)[O-])NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)CO)OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])C)C ULXTYUPMJXVUHQ-OVTFQNCVSA-K 27692;13343;27203;63162;9873;60033 InChI=1S/C94H156N8O26P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(100-75(18)106)86(85(79(58-104)125-94)126-93-81(99-74(17)105)84(109)83(108)78(57-103)124-93)123-73(16)89(112)96-71(14)88(111)102-77(92(116)117)52-53-80(107)101-76(51-19-20-55-95)90(113)97-70(13)87(110)98-72(15)91(114)115/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,103-104,108-109H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H,96,112)(H,97,113)(H,98,110)(H,99,105)(H,100,106)(H,101,107)(H,102,111)(H,114,115)(H,116,117)(H,118,119)(H,120,121)/p-3/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1 C05893 uaaGgla CPD-7695;Peptidoglycan-with-L-lysine-pentapeptide cpd03492 MNXM3113 uaaGgtla Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine C94H155N9O25P2 1871 ModelSEED -2 1 0 null 0 -709.35 8.31097 129:3.07;85:1.66;79:14.52;95:13.18;99:2.37;89:14.04 101:-4.44;79:-4.56;95:-3.49;125:10.2;89:-3.38 null null null [NH3+]CCCC[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)CO)OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])C)C CALJPWOWZPDIQK-PRHZHQPTSA-L 27811;27202;9872;62233 InChI=1S/C94H157N9O25P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(101-75(18)107)86(85(79(58-105)125-94)126-93-81(100-74(17)106)84(110)83(109)78(57-104)124-93)123-73(16)90(114)97-71(14)89(113)103-76(87(96)111)52-53-80(108)102-77(51-19-20-55-95)91(115)98-70(13)88(112)99-72(15)92(116)117/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,104-105,109-110H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H2,96,111)(H,97,114)(H,98,115)(H,99,112)(H,100,106)(H,101,107)(H,102,108)(H,103,113)(H,116,117)(H,118,119)(H,120,121)/p-2/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76-,77+,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1 C05894 uaaGgtla CPD-12298 cpd03493 MNXM6468 Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-isoglutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-isoglutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine C104H171N14O30P2 2157 ModelSEED -1 1 0 null 0 -856.24 10.4782 39:13.24;29:1.65;44:2.35;46:11.3;95:3;33:14.59 128:7.13;39:-3.49;46:-6.25;33:-3.38;58:8.69 null null null [NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCCC[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)CO)OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])C)C CXIOLGPNCLFPPI-SUNKJSOLSA-L 27457;27201;9871;62236 InChI=1S/C104H172N14O30P2/c1-64(2)31-21-32-65(3)33-22-34-66(4)35-23-36-67(5)37-24-38-68(6)39-25-40-69(7)41-26-42-70(8)43-27-44-71(9)45-28-46-72(10)47-29-48-73(11)49-30-50-74(12)54-56-142-149(138,139)148-150(140,141)147-104-92(116-80(18)122)96(95(84(63-120)145-104)146-103-91(115-79(17)121)94(130)93(129)83(62-119)144-103)143-78(16)100(134)112-76(14)99(133)118-81(97(106)131)52-53-85(123)117-82(101(135)113-75(13)98(132)114-77(15)102(136)137)51-19-20-55-107-87(125)58-109-89(127)60-111-90(128)61-110-88(126)59-108-86(124)57-105/h31,33,35,37,39,41,43,45,47,49,54,75-78,81-84,91-96,103-104,119-120,129-130H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-63,105H2,1-18H3,(H2,106,131)(H,107,125)(H,108,124)(H,109,127)(H,110,126)(H,111,128)(H,112,134)(H,113,135)(H,114,132)(H,115,121)(H,116,122)(H,117,123)(H,118,133)(H,136,137)(H,138,139)(H,140,141)/p-2/b65-33+,66-35+,67-37-,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-54-/t75-,76+,77-,78-,81-,82+,83-,84-,91-,92-,93-,94-,95-,96-,103+,104-/m1/s1 C05895 CPD-12297 cpd03494 MNXM2264 uagmda Undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2-6-diaminopimeloyl-D-alanyl-D-alanine C87H139N7O23P2 1711 ModelSEED -4 1 0 null 0 -678.6 7.32874 118:3.25;99:4.09;83:2.49;67:13.38;76:1.96;114:1.45 79:-4.56;67:-3.49;112:9.53 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCC[C@H](C(=O)[O-])[NH3+])C)C)NC(=O)C PNWZQTONLRRPST-KLDRQJOASA-J 61387;61543 InChI=1S/C87H143N7O23P2/c1-56(2)29-18-30-57(3)31-19-32-58(4)33-20-34-59(5)35-21-36-60(6)37-22-38-61(7)39-23-40-62(8)41-24-42-63(9)43-25-44-64(10)45-26-46-65(11)47-27-48-66(12)53-54-113-118(109,110)117-119(111,112)116-87-77(92-71(17)96)79(78(98)75(55-95)115-87)114-70(16)82(101)89-68(14)81(100)94-74(86(107)108)51-52-76(97)93-73(50-28-49-72(88)85(105)106)83(102)90-67(13)80(99)91-69(15)84(103)104/h29,31,33,35,37,39,41,43,45,47,53,67-70,72-75,77-79,87,95,98H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-55,88H2,1-17H3,(H,89,101)(H,90,102)(H,91,99)(H,92,96)(H,93,97)(H,94,100)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/p-4/b57-31+,58-33+,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-,65-47-,66-53-/t67-,68+,69-,70-,72-,73+,74-,75-,77-,78-,79-,87-/m1/s1 C05897 uagmda C5 cpd03495 MNXM722781 uaagmda Undecaprenyl-diphospho-N-acetylmuramoyl--N-acetylglucosamine-L-ala-D-glu-meso-2-6-diaminopimeloyl-D-ala-D-ala C95H152N8O28P2 1914 ModelSEED -4 1 0 null 0 -831.43 8.16233 39:13.23;92:3.25;64:4.09;44:2.49;29:1.96;85:1.45 39:-3.49;82:9.53;33:-3.38 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCC[C@H](C(=O)[O-])[NH3+])C)C)NC(=O)C OXJNZXDFVLDLEI-MBCYCBSHSA-J 28138;27200;9870;61388 InChI=1S/C95H156N8O28P2/c1-58(2)30-19-31-59(3)32-20-33-60(4)34-21-35-61(5)36-22-37-62(6)38-23-39-63(7)40-24-41-64(8)42-25-43-65(9)44-26-45-66(10)46-27-47-67(11)48-28-49-68(12)54-55-125-132(121,122)131-133(123,124)130-95-82(101-74(18)107)86(85(79(57-105)128-95)129-94-81(100-73(17)106)84(110)83(109)78(56-104)127-94)126-72(16)89(113)97-70(14)88(112)103-77(93(119)120)52-53-80(108)102-76(51-29-50-75(96)92(117)118)90(114)98-69(13)87(111)99-71(15)91(115)116/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,104-105,109-110H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H,97,113)(H,98,114)(H,99,111)(H,100,106)(H,101,107)(H,102,108)(H,103,112)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-4/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-54-/t69-,70+,71-,72-,75-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,94+,95-/m1/s1 C05898 uaagmda C6 cpd03496 MNXM88508 uaagtmda Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine C95H154N9O27P2 1914 ModelSEED -3 1 0 null 0 -788.99 8.30507 39:13.2;33:14.19;92:3.32;29:1.96;85:1.45;44:2.5 23:-4.56;39:-3.49;82:9.53;33:-3.38 null null null null 27536;13871;22688;27198;9868 uaagtmda cpd03497 MNXM88511 Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-(glycyl)5-D-alanyl-D- alanine Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-(glycyl)5-D-alanyl-D- alanine C105H169N14O32P2 2199 ModelSEED -3 1 0 null 0 -941.89 10.6132 39:13.2;85:2.73;33:14.19;29:1.62;96:3.23;44:2.25 23:-4.56;39:-3.49;128:7.14;33:-3.38 null null null null 28760;27197;9867 cpd03498 MNXM12690 Piceatannol Piceatannol C14H12O4 244 ModelSEED 0 1 0 null 0 -78.76 2.33309 4:8.44;18:10.85;17:9.04;6:12.47 6:-6.28;18:-6.03;17:-6.03;4:-6.3 null null null Oc1cc(/C=C/c2ccc(c(c2)O)O)cc(c1)O CDRPUGZCRXZLFL-OWOJBTEDSA-N HMDB04215 28814;1364;19862;49817;92460 InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+ C05901 cpd03499 MNXM10060 3-Methoxyapigenin 3-Methoxyapigenin C16H12O6 300 ModelSEED 0 1 0 null 0 -131.65 2.43258 10:11.06;15:7.08;22:8.56 13:-7.15;22:-6.41;15:-7.05;10:-3.85 null null null COc1c(oc2c(c1=O)c(O)cc(c2)[O-])c1ccc(cc1)O VJJZJBUCDWKPLC-UHFFFAOYSA-M 1579 InChI=1S/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3/p-1 C05902 CPD-14950 cpd03501 MNXM3333 Pelargonidin Pelargonidin C15H8O5 268 ModelSEED -2 1 0 null 0 10000000 10000000 14:8;20:8.77;9:6.68;12:5.85 20:-5.58;12:-6.41;9:-6.32;14:-6.22 null null null Oc1ccc(cc1)c1oc2cc([O-])cc(=[O+])c2cc1[O-] XVFMGWDSJLBXDZ-UHFFFAOYSA-M 25863 InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19)/p-1 C05904 PELARGONIDIN-CMPD cpd03502 MNXM90992 IdB 1027 IdB 1027 C15H8O6 284 ModelSEED -2 1 0 null 0 10000000 10000000 20:6.6;18:7.49;21:8.23;9:5.82;15:11.64 15:-6.34;9:-6.41;20:-6.32;21:-6.22;18:-6.39 null null null [O-]c1cc2oc(c3ccc(c(c3)O)O)c(cc2c(=[O+])c1)[O-] VEVZSMAEJFVWIL-UHFFFAOYSA-M HMDB02708 27843;23425;3970;71682 InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p-1 C05905 CPD-591 cpd03503 MNXM1162 Resivit Resivit C15H14O7 306 ModelSEED 0 1 0 null 0 -198.14 2.49643 8:14.51;13:13.24;15:10.39;21:8.77;10:8.1;22:12.37 10:-6.18;15:-6.08;22:-6.29;8:-3.62;13:-3.54;21:-6.3 null null null Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H]([C@H](c2c(c1)O)O)O SBZWTSHAFILOTE-SOUVJXGZSA-N 11412;15758;14502;25020;6416 InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15+/m0/s1 C05906 CPD-590 cpd03504 MNXM36414 Luteoforol Luteoforol C15H14O6 290 ModelSEED 0 1 0 null 0 -158.3 2.42596 20:8.12;10:14.33;14:10.41;21:12.45;12:8.78 12:-6.17;14:-6.08;21:-6.29;3:-6.73;20:-6.3;10:-3.26 null null null Oc1cc2O[C@@H](C[CH](c2c(c1)O)O)c1ccc(c(c1)O)O FSYDWKPCKNCRDI-ABLWVSNPSA-N HMDB41310 27686;1497;20010 InChI=1S/C15H14O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,12-13,16-20H,6H2/t12?,13-/m0/s1 C05907 CPD-11941 cpd03505 MNXM3256 Ephdine Ephdine C15H8O7 300 ModelSEED -2 1 0 null 0 10000000 10000000 15:10.98;19:8.16;21:6.49;9:5.78;22:7.18;16:13.05 9:-6.41;21:-6.32;22:-6.22;19:-6.71;16:-6.4;15:-6.4 null null null [O-]c1cc2oc(c3cc(O)c(c(c3)O)O)c(cc2c(=[O+])c1)[O-] JKHRCGUTYDNCLE-UHFFFAOYSA-M 28436;23600;4382 InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p-1 C05908 CPD-7090 cpd03506 MNXM3639 Leucodelphinidin Leucodelphinidin C15H14O8 322 ModelSEED 0 1 0 null 0 -237.62 2.70827 23:7.91;15:13.84;14:10.36;21:11.57;12:8.52;22:13.09 12:-6.18;14:-6.08;10:-3.62;22:-6.36;21:-6.36;15:-3.55 null null null Oc1cc2O[C@H](c3cc(O)c(c(c3)O)O)[C@H]([C@H](c2c(c1)O)O)O ZEACOKJOQLAYTD-SOUVJXGZSA-N 6417 InChI=1S/C15H14O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,13-22H/t13-,14-,15+/m0/s1 C05909 CPD-7088 cpd03507 MNXM723483 Dihydrotricetin Dihydrotricetin C15H12O7 304 ModelSEED 0 1 0 null 0 -192.77 2.60468 20:11.75;7:16.08;10:11.11;22:8.23;14:7.22;21:13.83 21:-6.36;20:-6.36;5:-6.83;10:-3.81;14:-7.03;22:-6.61 null null null Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1cc(O)c(c(c1)O)O USQXPEWRYWRRJD-UHFFFAOYSA-N 25882;48026;7974 InChI=1S/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2 C05911 CPD-19293;CPD-7214 cpd03508 MNXM31155 (3Z)-Phycoerythrobilin (3Z)-Phycoerythrobilin C33H36N4O6 584 ModelSEED -2 1 0 null 0 -5.98 7.89725 27:4.45;30:13.89;23:16.24;24:14.68;43:3.86;21:12.52 21:-2.63;11:5.94;30:-0.06 null null null C/C=C/1\C(=C\c2[nH]c(c(c2C)CCC(=O)[O-])/C=C/2\N=C(C(=C2CCC(=O)[O-])C)C[C@H]2NC(=O)C(=C2C)C=C)\NC(=O)[C@@H]1C CNEWLWMGPFUJPG-SEJZCTRTSA-L 15618;10896;224;57438 InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,34H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b20-7-,27-14-,29-15- C05912 3Z-PHYCOERYTHROBILIN cpd03509 MNXM31156 (3Z)-Phytochromobilin (3Z)-Phytochromobilin C33H34N4O6 582 ModelSEED -2 1 0 null 0 22.35 9.91034 30:10.73;21:12.55;24:14.59;43:4.52;27:3.96;4:16.83 21:-2.63;11:3.12;30:-1.73 null null null C/C=C/1\C(=C\c2[nH]c(c(c2C)CCC(=O)[O-])/C=C/2\N=C(C(=C2CCC(=O)[O-])C)/C=C/2\NC(=O)C(=C2C)C=C)\NC(=O)[C@@H]1C SNHIGJASYQUMKZ-IUYWKFSDSA-L 15619;10897;225;26116;57439 InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,34H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b20-7-,26-13-,27-14-,29-15- C05913 3Z-PHYTOCHROMOBILIN cpd03510 MNXM3918 Bathorhodopsin Bathorhodopsin C20H28R 269 ModelSEED 1 1 0 null 0 10000000 10000000 null null null *=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C 2998 C05914 bathorhodopsin cpd03511 MNXM92446 Lumirhodopsin Lumirhodopsin C20H28R 269 ModelSEED 1 1 0 null 0 10000000 10000000 null null null *=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C 6562 C05915 lumirhodopsin cpd03512 MNXM96116 Metarhodopsin Metarhodopsin C20H28R 269 ModelSEED 1 1 0 null 0 10000000 10000000 null null null *=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C 6796 C05916 metarhodopsin cpd03513 MNXM3352 Iodopsin Iodopsin C20H28R 269 ModelSEED 1 1 0 null 0 10000000 10000000 null null null *=C/C=C(/C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)\C 5949 C05917 cpd03514 MNXM5609 Retinene 2 Retinene 2 C20H26O 282 ModelSEED 0 1 0 null 0 84.57 2.93339 18:16.08 21:-4.06 null null null O=C/C=C(/C=C/C=C(/C=C/C1=C(C)C=CCC1(C)C)\C)\C QHNVWXUULMZJKD-OVSJKPMPSA-N HMDB35695 28537;10190;22341 InChI=1S/C20H26O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,15H,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ C05918 cpd03515 MNXM33105 11-cis-Dehydroretinal 11-cis-Dehydroretinal C20H26O 282 ModelSEED 0 1 0 null 0 84.57 2.93339 18:16.08 21:-4.06 null null null O=C/C=C(/C=C\C=C(\C=C\C1=C(C)C=CCC1(C)C)/C)\C QHNVWXUULMZJKD-IOUUIBBYSA-N 27635;19118;726 InChI=1S/C20H26O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,15H,14H2,1-5H3/b9-6-,12-11+,16-8+,17-13+ C05919 CPD-14330 cpd03516 MNXM7690 Porphyropsin Porphyropsin C20H26R 267 ModelSEED 1 1 0 null 0 10000000 10000000 null null null *=C/C=C(/C=C\C=C(\C=C\C1=C(C)C=CCC1(C)C)/C)\C 8338 C05920 cpd03517 MNXM722791 btamp Biotinyl-5-AMP C20H27N7O9PS 572 ModelSEED -1 1 0 null 0 -289.37 3.83186 34:14.33;18:12.77;22:0.83;14:13.48 18:-3.51;14:-3.66;15:3.92;9:-3.48;6:-9.18;34:-0.25 null null null O=C1N[C@@H]2[C@H](N1)[C@@H](SC2)CCCCC(=O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-] UTQCSTJVMLODHM-RHCAYAJFSA-N InChI=1S/C20H28N7O9PS/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(35-19)5-34-37(32,33)36-12(28)4-2-1-3-11-13-9(6-38-11)25-20(31)26-13/h7-11,13,15-16,19,29-30H,1-6H2,(H,32,33)(H2,21,22,23)(H2,25,26,31)/t9-,10+,11-,13-,15+,16+,19+/m0/s1 btamp cpd03518 MNXM53766 Formamidopyrimidine nucleoside triphosphate Formamidopyrimidine nucleoside triphosphate C10H14N5O15P3 538 ModelSEED -4 1 0 null 0 -790.78 2.30876 9:10.79;24:2.99;28:0.84;18:13.04;31:1.83;32:7.72 6:-5.37;18:-3.6;4:4.61;9:-3.36 null null null Nc1nc(N[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(NC=O)c(=O)[nH]1 NDXMRXXKCCKQQV-UUOKFMHZSA-J HMDB06822 C05922 HC01651 cpd03519 MNXM2773 2,5-Diaminopyrimidine nucleoside triphosphate 2,5-Diaminopyrimidine nucleoside triphosphate C9H14N5O14P3 510 ModelSEED -4 1 0 null 0 -754.54 2.11499 18:10.83;22:2.99;8:12.97;26:0.84;29:1.83;30:7.72 8:-3.6;12:-3.5;18:-3.01;11:5 null null null Nc1nc(N[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)c(=O)[nH]1 CRXOALRUOMUPMC-UMMCILCDSA-J HMDB06821 C05923 HC01652 cpd03520 MNXM1193 Molybdopterin Molybdopterin C10H12N5O6PS2 393 ModelSEED -2 1 0 null 0 -219.684 4.41027 1:9.59;21:6.9;2:6.07;17:10.85;19:1.77 23:-5.98;8:-1.98;17:-3.11;16:5.09 null null null S=C1[C@@H](COP(=O)([O-])[O-])O[C@@H]2[C@H]([CH]1S)Nc1c(N2)nc([nH]c1=O)N HPEUEJRPDGMIMY-IFQPEPLCSA-K HMDB02206 947496 44074;44067;6969;58698 InChI=1S/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/p-3/t2-,3+,9-/m1/s1 C05924 mpt CPD-4 cpd03521 MNXM1645 dhpmp Dihydroneopterin phosphate C9H12N5O7P 334 ModelSEED -2 1 0 null 0 -288.45 2.601 21:6.77;8:10.62;15:13.07;17:14.56;20:1.77 8:-4.24;13:-6.27;15:-3.6;6:3.46;17:-3.38;3:-0.68 null null null O[C@@H](C1=Nc2c(NC1)nc([nH]c2=O)N)[C@@H](COP(=O)([O-])[O-])O PLSQMGZYOGSOCE-XINAWCOVSA-L HMDB06824 48954;23756;4577;58762 InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/p-2/t4-,6+/m1/s1 C05925 dhpmp DIHYDRONEOPTERIN-P cpd03522 MNXM48568 Neopterin Neopterin C9H11N5O4 253 ModelSEED 0 1 0 null 0 -76.1 2.8332 15:12.71;10:9.99;18:15.75;17:14.26 5:-6.97;10:-4.41;18:-2.9;4:-0.22;15:-3.79;17:-3.45 null null null OC[C@H]([C@H](c1cnc2c(n1)c(=O)[nH]c(n2)N)O)O BMQYVXCPAOLZOK-INEUFUBQSA-N HMDB00845;HMDB00838 28670;25499;44294;7511 InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6-/m1/s1 C05926 CPD-15305 cpd03523 MNXM3586 h2mpt 7,8-Dihydromethanopterin C30H40N6O16P 771 ModelSEED -3 1 0 null 0 -539.39 3.33223 37:12.74;8:10.62;52:3.77;39:14.21;43:1.74;49:2.83 8:-4.24;37:-3.74;6:3.36;39:-3.51;15:4.24 null null null [O-]C(=O)CC[C@@H](C(=O)[O-])OP(=O)(OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)OC[C@H]([C@H]([C@H](Cc1ccc(cc1)N[C@@H](C1=Nc2c(N[C@H]1C)nc([nH]c2=O)N)C)O)O)O)[O-] WTMBWYHMZCVPRJ-WJBIZLLUSA-K 2251;72788 InChI=1S/C30H43N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/p-3/t12-,13+,16+,17-,18+,19-,23+,24-,25-,29+/m1/s1 C05927 h2mpt CPD-10789 cpd03524 MNXM33047 10-Formyl-THF-L-glutamate 10-Formyl-THF-L-glutamate C25H27N8O10 599 ModelSEED -3 1 0 null 0 -251.75 3.50432 39:2.24;33:15.37;30:2.87;8:10.82;42:3.79;24:14.76 33:-4.42;13:-5.78;24:-3.78;8:-3.07;6:4.52 null null null O=CN(c1ccc(cc1)C(=O)N[C@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])C[C@H]1CNc2c(N1)c(=O)[nH]c(n2)N BHBZPCBOCZGPTF-KBMXLJTQSA-L InChI=1S/C25H30N8O10/c26-25-31-20-19(22(39)32-25)28-13(9-27-20)10-33(11-34)14-3-1-12(2-4-14)21(38)30-16(24(42)43)5-7-17(35)29-15(23(40)41)6-8-18(36)37/h1-4,11,13,15-16,28H,5-10H2,(H,29,35)(H,30,38)(H,36,37)(H,40,41)(H,42,43)(H4,26,27,31,32,39)/p-2/t13-,15+,16+/m1/s1 cpd03525 MNXM1757 sucglu N-Succinyl-L-glutamate C9H10NO7 244 ModelSEED -3 1 0 null 0 -269.94 0.822416 2:15.26;16:3.67;7:2.8;13:4.39 2:-4.43 null null null [O-]C(=O)CCC(=O)N[C@H](C(=O)[O-])CCC(=O)[O-] JCNBNOQGFSXOML-YFKPBYRVSA-K 48957;21821;7373;58763 InChI=1S/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-3/t5-/m0/s1 C05931 sucglu N2-SUCCINYLGLUTAMATE cpd03526 MNXM1763 sucgsa N-Succinyl-L-glutamate 5-semialdehyde C9H11NO6 229 ModelSEED -2 1 0 null 0 -217.24 0.801036 7:2.96;6:14.03;15:4.12;2:15.35 13:-6.95;2:-4.43 null null null O=CCC[C@@H](C(=O)[O-])NC(=O)CCC(=O)[O-] XTOKIEIBKARFSZ-LURJTMIESA-L HMDB01180 27657;21820;7374;58520 InChI=1S/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)/p-2/t6-/m0/s1 C05932 sucgsa CPD-822 cpd03527 MNXM63049 N-(omega)-Hydroxyarginine N-(omega)-Hydroxyarginine C6H15N4O3 190 ModelSEED 1 1 0 null 0 -76.57 3.26727 7:2.2;13:12.23 12:7.46;5:9.23;13:-4.01;9:-2.54 null null null O=N[CH](NCCC[C@@H](C(=O)[O-])[NH3+])N FQWRAVYMZULPNK-BYPYZUCNSA-O 8936443 28538;21486;43088;47819;47821;47822;47823;60107;60111 InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/p+1/t4-/m0/s1 C05933;C20330 CPD-13518 cpd03528 MNXM1037 oxoarg-L 2-Oxoarginine C6H11N3O3 173 ModelSEED 0 1 0 null 0 -98.54 1.56413 8:2.92;1:19.43 6:-9.69;7:-0.61;12:12.38 null null null null ARBHXJXXVVHMET-UHFFFAOYSA-N HMDB04225;HMDB06815 18253;12129;20572;28116;1249;19740;2060;58489 InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9) C03771 5g2oxpt CPD-824 cpd03529 MNXM1527 n4abutn N4-Acetylaminobutanal C6H11NO2 129 ModelSEED 0 1 0 null 0 -61.39 0.725869 5:14.69;2:15.93 2:-0.37;9:-6.95 null null null O=CCCCNC(=O)C DDSLGZOYEPKPSJ-UHFFFAOYSA-N HMDB04226 7386 InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9) C05936 n4abutn CPD-30 cpd03530 MNXM2687 4hglusa L-4-Hydroxyglutamatesemialdehyde C5H9NO4 147 ModelSEED 0 1 0 null 0 -149.47 0.441423 3:19.65;7:13.82;8:1.88 5:8.94;7:-3.29;10:-7.65 null null null O=C[C@@H](C[C@@H](C(=O)[O-])[NH3+])O XCXUZPXOFFRGGP-DMTCNVIQSA-N HMDB06556 27809;21213;6169;62637 InChI=1S/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h2-4,8H,1,6H2,(H,9,10)/t3-,4+/m1/s1 C05938 4hglusa L-4-HYDROXYGLUTAMATE_SEMIALDEHYDE cpd03531 MNXM12115 Linatine Linatine C10H16N3O5 258 ModelSEED -1 1 0 null 0 -159.85 1.2398 8:4.04;17:1.93;5:12.18 5:-0.12;2:0.1;16:9.31 null null null O=C(NN1CCC[C@@H]1C(=O)[O-])CC[C@@H](C(=O)[O-])[NH3+] KWWHDNLMGLRNRN-NKWVEPMBSA-M HMDB38516 28004;25044;6471 InChI=1S/C10H17N3O5/c11-6(9(15)16)3-4-8(14)12-13-5-1-2-7(13)10(17)18/h6-7H,1-5,11H2,(H,12,14)(H,15,16)(H,17,18)/p-1/t6-,7+/m0/s1 C05939 cpd03532 MNXM6731 2-Oxo-4-hydroxy-5-aminovalerate 2-Oxo-4-hydroxy-5-aminovalerate C5H9NO4 147 ModelSEED 0 1 0 null 0 -148.47 0.432142 7:14.89;1:16.25;8:2.86 5:-9.74;7:-2.85;10:9.38 null null null [O-]C(=O)C(=O)C[C@H](C[NH3+])O ICMJZHFYQVZYQN-GSVOUGTGSA-N 1241 InChI=1S/C5H9NO4/c6-2-3(7)1-4(8)5(9)10/h3,7H,1-2,6H2,(H,9,10)/t3-/m1/s1 C05941 cpd03533 MNXM1590 Pyrrole-2-carboxylate Pyrrole-2-carboxylate C5H4NO2 110 ModelSEED -1 1 0 null 0 -43.34 1.17113 5:3.62;4:17.17 null null null [O-]C(=O)c1ccc[nH]1 WRHZVMBBRYBTKZ-UHFFFAOYSA-M HMDB04230;HMDB03094 27660;26451;45388;36751;26453;8684 InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)/p-1 C05942 PYRROLE-2-CARBOXYLATE cpd03534 MNXM7622 Pantol Pantol C9H19NO4 205 ModelSEED 0 1 0 null 0 -145.32 0.919071 6:15.32;13:12.78;10:16;1:15.04 10:-2.39;1:-2.79;13:-3.77;6:-0.32 null null null OCCCNC(=O)[C@@H](C(CO)(C)C)O SNPLKNRPJHDVJA-ZETCQYMHSA-N HMDB04231 27373;25849;7917 InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 C05944 PANTOTHENOL cpd03535 MNXM3663 argp Phosphoarginine C6H14N4O5P 253 ModelSEED -1 1 0 null 0 -270.31 1.82268 9:6.05;8:0.71;15:2.18;3:16.6 8:-8.31;3:-5.81;2:-3.89;14:9.48;4:8.88 null null null [O-]C(=O)[C@H](CCCNC(=[NH2+])NP(=O)([O-])[O-])[NH3+] CCTIOCVIZPCTGO-BYPYZUCNSA-M 18412;12612;25686;26052;29030;6187;7066;58477 InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/p-1/t4-/m0/s1 C05945 argp L-ARGININE-P cpd03538 MNXM6635 12-Keto-LTB4 12-Keto-LTB4 C20H29O4 333 ModelSEED -1 1 0 null 0 -47.4 2.2577 14:4.65;6:17.87 6:-1.55;17:-4.75 null null null CCCCCC/C=C\C(=O)/C=C/C=C/C=C\[C@H](CCCC(=O)[O-])O SJVWVCVZWMJXOK-NOJHDUNKSA-M HMDB04234;HMDB05086 2142810 133309;27814;19140;742 InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11-/t19-/m1/s1 C05949 CE4990 cpd03539 MNXM8077 20-COOH-LTB4 20-COOH-LTB4 C20H28O6 364 ModelSEED -2 1 0 null 0 -133.32 2.26939 11:4.93;17:17.72;25:4.33;4:17.87 17:-1.88;4:-1.27 null null null [O-]C(=O)CCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)[O-])O)O SXWGPVJGNOLNHT-VFLUTPEKSA-L HMDB06059;HMDB04235 2161582 27562;1289;19794;90722 InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/p-2/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1 C05950 cpd03540 MNXM885 LTD4 LTD4 C25H39N2O6S 495 ModelSEED -1 1 0 null 0 -116.83 2.55219 16:15.62;21:4.17;26:2.83;7:14.57 13:7.35;16:-4.43;7:-2.96 null null null CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)[O-])O)SC[C@@H](C(=O)NCC(=O)[O-])[NH3+] YEESKJGWJFYOOK-IJHYULJSSA-M HMDB03080;HMDB05074;HMDB62494 266074 28666;25026;6423;63166 InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/p-1/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1 C05951 CPD66-21 cpd03541 MNXM1331 LTE4 LTE4 C23H36NO5S 438 ModelSEED -1 1 0 null 0 -86.25 2.43895 20:4.46;17:2.39;6:14.63 6:-2.96;14:9.13 null null null CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)[O-])O)SC[C@@H](C(=O)[O-])[NH3+] OTZRAYGBFWZKMX-FRFVZSDQSA-M HMDB02200;HMDB62487 266033 15650;10936;18612;25027;261;27921;6424;57462 InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/p-1/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1 C05952 7E9E11Z14Z-5S6R-6-CYSTEIN-S-YL cpd03542 MNXM7702 PGA2 PGA2 C20H29O4 333 ModelSEED -1 1 0 null 0 -64.06 1.47199 15:17.75;22:4.4;7:19.78 15:-1.6;8:-5.11 null null null CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-])O MYHXHCUNDDAEOZ-FOSBLDSVSA-M HMDB02752;HMDB62524 2142755;2299726 133370;27820;26315;8505 InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/p-1/b7-4-,14-12+/t16-,17-,18+/m0/s1 C05953 HC02203 cpd03543 MNXM12766 PGB2 PGB2 C20H29O4 333 ModelSEED -1 1 0 null 0 -65.72 1.6064 15:17.77;22:4.25;7:19.79 15:-1.59;8:-4.95 null null null CCCCC[C@@H](/C=C/C1=C(C/C=C\CCCC(=O)[O-])C(=O)CC1)O PRFXRIUZNKLRHM-HKVRTXJWSA-M HMDB04236 2299721 133391;28099;26317;42246;8507 InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/p-1/b7-4-,14-12+/t17-/m0/s1 C05954 HC02205 cpd03544 MNXM7703 PGC2 PGC2 C20H29O4 333 ModelSEED -1 1 0 null 0 -65.75 1.44196 15:17.77;22:4.33 8:-7.58;15:-1.59 null null null CCCCC[C@@H](/C=C/C1=CCC(=O)[C@@H]1C/C=C\CCCC(=O)[O-])O CMBOTAQMTNMTBD-KLASNZEFSA-M HMDB60095 2299724 133392;27555;26319;8508 InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-14,17-18,21H,2-3,5-6,8-11,15H2,1H3,(H,23,24)/p-1/b7-4-,14-12+/t17-,18+/m0/s1 C05955 HC02207 cpd03545 MNXM1337 PGG2 PGG2 C20H31O6 367 ModelSEED -1 1 0 null 0 10000000 10000000 18:11.71;25:4.36 18:-4.24;10:-7.84;15:-7.23 null null null CCCCC[C@@H](/C=C/[C@H]1[C@H]2OO[C@@H]([C@@H]1C/C=C\CCCC(=O)[O-])C2)OO SGUKUZOVHSFKPH-YNNPMVKQSA-M HMDB03235;HMDB05100 140357 27647;26329;44869;8519;82629 InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 C05956 HC02217 CPD-17980 cpd03546 MNXM7704 PGJ2 PGJ2 C20H29O4 333 ModelSEED -1 1 0 null 0 -64.06 1.47199 23:4.68;7:19.79;14:17.75 14:-1.6;8:-5.07 null null null CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)[O-])C=CC1=O)O UQOQENZZLBSFKO-POPPZSFYSA-M HMDB02710;HMDB05078 2142674 133396;27485;26332;8521 InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/p-1/b7-4-,14-13+/t16-,17-,18+/m0/s1 C05957 C05957 cpd03547 MNXM6638 delta-12-PGJ2 delta-12-PGJ2 C20H29O4 333 ModelSEED -1 1 0 null 0 -49.53 2.54957 14:18.45;23:4.66 8:-5.34;14:-1.29 null null null CCCCC[C@@H](C/C=C/1\[C@@H](C/C=C\CCCC(=O)[O-])C=CC1=O)O TUXFWOHFPFBNEJ-GJGHEGAFSA-M HMDB04238 2142821 133424;28130;10537;23604 InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/p-1/b7-4-,18-14+/t16-,17-/m0/s1 C05958 CE4876 cpd03548 MNXM8009 11-epi-PGF2a 11-epi-PGF2a C20H33O5 353 ModelSEED -1 1 0 null 0 -119.47 1.55833 8:15.22;23:4.36;10:14.55;16:17.68 8:-2.86;10:-2.87;16:-1.63 null null null CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)C[C@@H]([C@@H]1C/C=C\CCCC(=O)[O-])O)O PXGPLTODNUVGFL-ZWAKLXPCSA-M HMDB10199;HMDB11137 2142710 27595;19125;730;85173 InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1 C05959 cpd03549 MNXM9708 15-Keto-PGF2a 15-Keto-PGF2a C20H31O5 351 ModelSEED -1 1 0 null 0 -113 1.55422 11:19.18;8:15.22;23:4.36;10:14.55 8:-2.86;16:-5.01;10:-2.87 null null null CCCCCC(=O)/C=C/[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=C\CCCC(=O)[O-])O LOLJEILMPWPILA-AMFHKTBMSA-M HMDB04240 133409;28442;19154;760 InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1 C05960 cpd03550 MNXM6131 6-Keto-PGF1a 6-Keto-PGF1a C20H33O6 369 ModelSEED -1 1 0 null 0 -171.85 1.37444 8:15.22;4:17.94;10:14.55;24:4.14;17:17.68 8:-2.86;10:-2.87;13:-7.35;17:-1.63 null null null CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@@H]([C@@H]1CC(=O)CCCCC(=O)[O-])O)O KFGOFTHODYBSGM-ZUNNJUQCSA-M HMDB02886 2142786 133451;28158;20736;2205 InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/p-1/b11-10+/t14-,16+,17+,18+,19-/m0/s1 C05961 CE0955 cpd03551 MNXM10389 6-Keto-PGE1 6-Keto-PGE1 C20H31O6 367 ModelSEED -1 1 0 null 0 -165.29 1.25234 7:17.85;4:16.72;10:14.75;24:4.1;17:17.68 8:-7.76;13:-7.11;10:-2.89;17:-1.63 null null null CCCCC[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(=O)[O-])O ROUDCKODIMKLNO-CTBSXBMHSA-M HMDB04241 134577;28269;20735;2204 InChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-18,21,23H,2-9,12-13H2,1H3,(H,25,26)/p-1/b11-10+/t14-,16+,17+,18+/m0/s1 C05962 cpd03552 MNXM87150 Thromboxane B2 Thromboxane B2 C20H33O6 369 ModelSEED -1 1 0 null 0 -156.07 1.80055 13:12.53;17:15.16;8:14.56;24:4.27 17:-2.85;13:-3.88;8:-2.9;5:-3.97 null null null CCCCC[C@@H](/C=C/[C@H]1O[C@H](O)C[C@@H]([C@@H]1C/C=C\CCCC(=O)[O-])O)O XNRNNGPBEPRNAR-JQBLCGNGSA-M HMDB03252;HMDB05070 443890 28728;26994;9576;90696 InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/p-1/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1 C05963 HC02180 cpd03553 MNXM9667 11-Dehydro-thromboxane B2 11-Dehydro-thromboxane B2 C20H31O6 367 ModelSEED -1 1 0 null 0 -153.81 1.62536 8:14.49;17:15.11;24:4.27 17:-2.85;13:-7.08;8:-2.92 null null null CCCCC[C@@H](/C=C/[C@H]1OC(=O)C[C@@H]([C@@H]1C/C=C\CCCC(=O)[O-])O)O KJYIVXDPWBUJBQ-UHHGALCXSA-M HMDB04242 2142828 136539;28667;19122;710 InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/p-1/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1 C05964 CE1447 cpd03554 MNXM2765 12(S)-HPETE 12(S)-HPETE C20H31O4 335 ModelSEED -1 1 0 null 0 -34.21 2.18587 11:4.89;22:11.71 22:-4.24;21:-7.61 null null null CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)[O-])OO ZIOZYRSDNLNNNJ-LQWMCKPYSA-M HMDB04243 2142811 15626;10907;18593;19137;250;28896;740;57444 InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 C05965 5Z8Z10E14Z-12S-12-HYDROPEROXYICOS cpd03555 MNXM2314 15(S)-HPETE 15(S)-HPETE C20H31O4 335 ModelSEED -1 1 0 null 0 -34.21 2.18587 23:4.82;7:11.71 7:-4.24;4:-7.6 null null null CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])OO BFWYTORDSFIVKP-VAEKSGALSA-M HMDB04244;HMDB06501;HMDB62688 2142718 15628;10920;18594;18595;19152;36041;758;57446;90821;91271 InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1 C05966 5Z8Z11Z13E-15S-15-HYDROPEROXYICOS cpd03556 MNXM59467 L-Lysophosphatidylethanolamine L-Lysophosphatidylethanolamine C12H24N2O14P2R2 484 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null cpd03557 MNXM101606 L-1-Lysophosphatidylethanolamine L-1-Lysophosphatidylethanolamine C6H12NO7PR 242 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@@H](OC(=O)*)COP(=O)(OCC[NH3+])[O-] 1498729 28936;12702;17324;19438;21934;6165;7662;65213 C05973 2-ACYL-GPE cpd03558 MNXM1259 2-Acyl-sn-glycero-3-phosphoserine 2-Acyl-sn-glycero-3-phosphoserine C8H11NO10PR 313 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@@H](OC(=O)*)COP(=O)(OC[C@H](C(=O)[O-])[NH3+])[O-] 1498722;8869427 37646;19440;986;65214 C05974 cpd03559 MNXM6396 Optal Optal C3H8O 60 ModelSEED 0 1 0 null 0 -41.91 0.242059 4:16.85 4:-1.99 null null null CCCO BDERNNFJNOPAEC-UHFFFAOYSA-N HMDB00820 28831;26278;44960;8472 InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3 C05979 ppoh PROPANOL cpd03560 MNXM5283 Propionyladenylate Propionyladenylate C13H17N5O8P 402 ModelSEED -1 1 0 null 0 -265.48 3.06995 22:0.83;14:12.87;18:14.27 6:-9.66;9:-3.4;18:-3.51;7:-4.77;14:-3.66;15:3.92 null null null CCC(=O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-] ZGNGGJLVZZHLQM-ZRFIDHNTSA-M HMDB06806 62371;62415;8490 InChI=1S/C13H18N5O8P/c1-2-7(19)26-27(22,23)24-3-6-9(20)10(21)13(25-6)18-5-17-8-11(14)15-4-16-12(8)18/h4-6,9-10,13,20-21H,2-3H2,1H3,(H,22,23)(H2,14,15,16)/p-1/t6-,9-,10-,13-/m1/s1 C05983 PROPIONYL_ADENYLATE cpd03561 MNXM722772 2hbut 2-Hydroxybutyrate C4H7O3 103 ModelSEED -1 1 0 null 0 -121.55 0.266825 5:3.99;4:14.22 4:-3.7 null null null [O-]C(=O)[C@H](CC)O AFENDNXGAFYKQO-VKHMYHEASA-M HMDB00008 1148;675746;50613;64552;73709 InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1 C05984 2hb;2hbut CPD-3564 cpd03562 MNXM2716 2-Propyn-1-al 2-Propyn-1-al C3H2O 54 ModelSEED 0 1 0 null 0 71.9 5.27986 4:-5.53 null null null O=CC#C IJNJLGFTSIAHEA-UHFFFAOYSA-N HMDB06803 27976;1271;19772 InChI=1S/C3H2O/c1-2-3-4/h1,3H C05985 CPD-15163 cpd03563 MNXM5904 NA 1986 NA 1986 C3H4O 56 ModelSEED 0 1 0 null 0 62.42 5.27954 4:13.65 4:-3.39 null null null OCC#C TVDSBUOJIPERQY-UHFFFAOYSA-N 28905;1272;26277 InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2 C05986 cpd03564 MNXM6325 3-Oxopropionyl-CoA 3-Oxopropionyl-CoA C24H35N7O18P3S 834 ModelSEED -3 1 0 null 0 -810.96 3.54397 50:9.44;26:2.01;22:1.46;30:2.62;21:6.72 9:-3.48;17:3.94;8:-9.18 null null null O=CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O NMEYBPUHJHMRHU-IEXPHMLFSA-J HMDB02170;HMDB06808 28673;1652;20181;84996 InChI=1S/C24H38N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h7,11-13,17-19,23,35-36H,3-6,8-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-4/t13-,17-,18-,19+,23-/m1/s1 C05989 3opcoa CPD-17259 cpd03565 MNXM4626 Isoscoparin Isoscoparin C22H21O11 461 ModelSEED -1 1 0 null 0 -298.93 3.47594 14:6.85;31:12.94;28:14.65;30:13.77;12:10.85;20:9.19 30:-3.54;28:-3.5;31:-3.49;32:-2.9;12:-3.93;20:-5.53 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c([O-])cc2c(c1=[O+])c([O-])cc(o2)c1ccc(c(c1)OC)O KOMUHHCFAXYRPO-DGHBBABESA-M 18200;14480;24924;6057;58407 InChI=1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/p-1/t15-,18-,20+,21-,22+/m1/s1 C05990 ISOSCOPARIN cpd03566 MNXM4377 Acetyl adenylate Acetyl adenylate C12H15N5O8P 388 ModelSEED -1 1 0 null 0 -267.1 3.06619 22:0.83;14:12.87;18:14.27 6:-9.66;9:-3.4;18:-3.51;7:-4.77;14:-3.66;15:3.92 null null null CC(=O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-] UBPVOHPZRZIJHM-WOUKDFQISA-M HMDB06880;HMDB06947 37666;1951;2405 InChI=1S/C12H16N5O8P/c1-5(18)25-26(21,22)23-2-6-8(19)9(20)12(24-6)17-4-16-7-10(13)14-3-15-11(7)17/h3-4,6,8-9,12,19-20H,2H2,1H3,(H,21,22)(H2,13,14,15)/p-1/t6-,8-,9-,12-/m1/s1 C05993 HC01672 ACETYL_AMP cpd03567 MNXM31558 2-Propylmalate 2-Propylmalate C7H10O5 174 ModelSEED -2 1 0 null 0 -199.37 0.485 8:3.63;5:13.87;10:5.57 5:-3.92 null null null CCC[C@@](C(=O)[O-])(CC(=O)[O-])O KLURIVUFKOVPER-SSDOTTSWSA-L 27567;18647;307;28652;1270;19770;19771 InChI=1S/C7H12O5/c1-2-3-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2/t7-/m1/s1 C03328;C05994 cpd03568 MNXM39111 7-Hydroxy-6-methyl-8-ribityl lumazine 7-Hydroxy-6-methyl-8-ribityl lumazine C12H16N4O7 328 ModelSEED 0 1 0 null 0 -162.47 2.64617 22:15.08;18:13.18;13:5.97;11:8.37;23:15.91;20:14.2 7:-4.52;18:-3.23;4:-1.28;20:-3.48;23:-2.9;22:-3.36 null null null OC[C@H]([C@H]([C@H](Cn1c(O)c(C)nc2c1nc(O)nc2=O)O)O)O BOYBRVGGKOJNFE-BBVRLYRLSA-N HMDB04256 27581;20790;2265;70985;60501;60900;73055 InChI=1S/C12H16N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,17-20H,2-3H2,1H3,(H2,14,15,21,22,23)/t5-,6+,8-/m0/s1 C05995 cpd03569 MNXM36492 3-Hydroxyisopentyl-CoA 3-Hydroxyisopentyl-CoA C26H46N7O17P3S 853 ModelSEED -2 1 0 null 0 -779.19 3.53544 26:2.01;23:1.46;30:2.62;22:6.72 9:-3.48;17:3.94;44:8.93;8:-9.18 null null null O=C(NCCSCCC(O)(C)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O WARAAVQLBVQAKL-DJVIHCHSSA-J 27874;1544;20072 InChI=1S/C26H46N7O17P3S/c1-25(2,20(36)23(37)29-7-5-16(34)28-8-10-54-9-6-26(3,4)38)12-47-53(44,45)50-52(42,43)46-11-15-19(49-51(39,40)41)18(35)24(48-15)33-14-32-17-21(27)30-13-31-22(17)33/h13-15,18-20,24,35-36,38H,5-12H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,18-,19-,20+,24-/m1/s1 cpd03570 MNXM4987 3-Hydroxyisovaleryl-CoA 3-Hydroxyisovaleryl-CoA C26H41N7O18P3S 864 ModelSEED -3 1 0 null 0 -822.24 3.60849 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=C(NCCSC(=O)CC(O)(C)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O PEVZKILCBDEOBT-CITAKDKDSA-J HMDB06870 28291;1545;20073;62555 InChI=1S/C26H44N7O18P3S/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t14-,18-,19-,20+,24-/m1/s1 C05998 3hivcoa 3-HYDROXY-ISOVALERYL-COA cpd03571 MNXM2387 Lactaldehyde Lactaldehyde C3H6O2 74 ModelSEED 0 1 0 null 0 -70.47 0.279396 4:14.28 5:-7.58;4:-3.11 null null null C[CH](C=O)O BSABBBMNWQWLLU-VKHMYHEASA-N HMDB03052 18041;11064;13130;18782;421;18419;11015;24994;6349 InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m0/s1 C00424;C05999 lald__L LACTALD cpd03572 MNXM90341 hibcoa (S)-3-Hydroxyisobutyryl-CoA C25H38N7O18P3S 850 ModelSEED -4 1 0 null 0 -820.63 3.56957 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null OC[C@@H](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C WWEOGFZEFHPUAM-UQCJFRAESA-J HMDB01052 28259;18753;399;62611 InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,14+,17+,18+,19-,23+/m0/s1 C06000 3hibutcoa;hibcoa CPD-12173 cpd03577 MNXM94056 2o3mpt (R)-2-Oxo-3-methylpentanoate C6H9O3 129 ModelSEED -1 1 0 null 0 -109.64 0.396045 7:3.52 4:-9.72 null null null [O-]C(=O)C(=O)[C@@H](CC)C JVQYSWDUAOAHFM-SCSAIBSYSA-M 28379;18656;316 InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1/t4-/m1/s1 C06008 2o3mpt cpd03579 MNXM8327 Benzenamine sulfate Benzenamine sulfate C6H6NO3S 172 ModelSEED -1 1 0 null 0 -81.6525 1.18785 2:17.66;10:-1.21 10:-9.89 null null null [O-]S(=O)(=O)Nc1ccccc1 BEHLMOQXOSLGHN-UHFFFAOYSA-M 3024;61691 InChI=1S/C6H7NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h1-5,7H,(H,8,9,10)/p-1 C06011 BENZENAMINE-SULFATE cpd03580 MNXM88531 Alkenate Alkenate C2H2OR 43 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 2580;27208 cpd03581 MNXM51652 dTDP-D-glucuronate dTDP-D-glucuronate C16H21N2O17P2 575 ModelSEED -3 1 0 null 0 -766.34 2.92536 20:2.42;9:9.36;36:3.36;31:12.66;24:1.67;35:13.54 9:-5.74;31:-3.74;35:-3.54;13:-3.14;34:-3.52 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O WNUWWHMCMPDGLG-NESOPGPVSA-K 28504;10523;23552 InChI=1S/C16H24N2O17P2/c1-5-3-18(16(26)17-13(5)23)8-2-6(19)7(32-8)4-31-36(27,28)35-37(29,30)34-15-11(22)9(20)10(21)12(33-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,27,28)(H,29,30)(H,17,23,26)/p-3/t6-,7+,8+,9-,10-,11+,12-,15?/m0/s1 C06017 cpd03582 MNXM51644 dTDP-4-acetamido-4,6-dideoxy-D-glucose dTDP-4-acetamido-4,6-dideoxy-D-glucose C18H27N3O15P2 587 ModelSEED -2 1 0 null 0 -681.24 3.07123 20:2.48;9:9.36;30:12.79;24:1.68;33:14.58;13:14.01 9:-5.74;3:-3.68;30:-3.73;13:-3.14;33:-3.38;35:-3.26 null null null CC(=O)N[C@@H]1[C@@H](C)O[C@@H]([C@@H]([C@H]1O)O)OP(=O)(OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O)[O-])[O-] YHXQWYBLXUELDA-XGEGERJZSA-L 28294;10505;23538;61383;68675;68677 InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-2/t8-,10+,11-,12-,13-,14+,15-,17-/m1/s1 C06018 CPD-14793 cpd03583 MNXM1659 D-arabino-6-Phospho-hex-3-ulose D-arabino-6-Phospho-hex-3-ulose C6H11O9P 259 ModelSEED -2 1 0 null 0 -429.92 0.743783 13:6.77;6:14.69;16:13.5;15:15.86;12:1.78;1:10.28 4:-3.82;6:-3.4;16:-3.69;15:-2.91 null null null OC[C@H](C(=O)[C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O UZYFNQCWJLIAKE-ZMIZWQJLSA-L 27973;1644;20174;58542 InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-4,6-9,11H,1-2H2,(H2,12,13,14)/p-2/t3-,4-,6-/m1/s1 C06019 cpd03584 MNXM2036 u3hga UDP-3-O-(beta-hydroxymyristoyl)-D-glucosamine C29H50N3O18P2 790 ModelSEED -1 1 0 null 0 -783.35 3.32896 14:14.28;20:2.47;35:12.86;24:1.67;10:9.41;9:13.49 30:7.59;9:-3.6;14:-3.51;10:-5.7;35:-3.49;37:-2.9 null null null CCCCCCCCCCC[C@H](CC(=O)O[C@@H]1[C@@H]([NH3+])[C@H](O[C@@H]([C@H]1O)CO)OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-])O ZFPNNOXCEDQJQS-SSVOXRMNSA-M 27392;22095;9807;58510;71573;71619 InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/p-1/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28-/m1/s1 C06022 u3hga UDP-OHMYR-GLUCOSAMINE cpd03585 MNXM1206 kdolipid4 KDO-lipid IV(A) C76H137N2O30P2 1621 ModelSEED -5 1 0 null 0 -1175.59 6.14014 67:6.33;21:1.89;66:1.28;44:2.9;22:6.96;39:13.03 39:-3.49;61:-3.37;59:-3.48 null null null CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]2O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O[C@@H]([C@H]([C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)O)OP(=O)([O-])[O-])CO[C@@]1(C[C@@H](O)[C@H]([C@H](O1)[C@@H](CO)O)O)C(=O)[O-])O GPNCBCJEDRRCDW-ACUQGRCXSA-I 27439;1496;20009;60364 InChI=1S/C76H142N2O30P2/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(86)77-65-71(104-63(88)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(91)59(102-74(65)108-110(97,98)99)51-100-73-66(78-62(87)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(105-64(89)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(107-109(94,95)96)60(103-73)52-101-76(75(92)93)49-57(84)67(90)69(106-76)58(85)50-79/h53-60,65-74,79-85,90-91H,5-52H2,1-4H3,(H,77,86)(H,78,87)(H,92,93)(H2,94,95,96)(H2,97,98,99)/p-5/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1 C06024 kdolipid4 KDO-LIPID-IVA cpd03586 MNXM824 kdo2lipid4 kdo2-lipid iva C84H148N2O37P2 1840 ModelSEED -6 1 0 null 0 -1411.42 7.14333 19:6.95;72:6.32;71:1.26;40:2.55;18:1.84;78:3.14 43:-3.49;56:-3.48 null null null CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]2O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O[C@@H]([C@H]([C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)O)OP(=O)([O-])[O-])CO[C@@]1(C[C@@H](O[C@@]2(C[C@@H](O)[C@H]([C@H](O2)[C@@H](CO)O)O)C(=O)[O-])[C@H]([C@H](O1)[C@@H](CO)O)O)C(=O)[O-])O XAOLJGCZESYRFT-VHSKNIDJSA-H 28526;23657;4477;60365 InChI=1S/C84H154N2O37P2/c1-5-9-13-17-21-25-29-33-37-41-55(89)45-65(96)85-69-77(117-67(98)47-57(91)43-39-35-31-27-23-19-15-11-7-3)73(102)63(115-80(69)123-125(110,111)112)53-113-79-70(86-66(97)46-56(90)42-38-34-30-26-22-18-14-10-6-2)78(118-68(99)48-58(92)44-40-36-32-28-24-20-16-12-8-4)76(122-124(107,108)109)64(116-79)54-114-83(81(103)104)50-62(72(101)75(120-83)61(95)52-88)119-84(82(105)106)49-59(93)71(100)74(121-84)60(94)51-87/h55-64,69-80,87-95,100-102H,5-54H2,1-4H3,(H,85,96)(H,86,97)(H,103,104)(H,105,106)(H2,107,108,109)(H2,110,111,112)/p-6/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-/m1/s1 C06025 kdo2lipid4 KDO2-LIPID-IVA cpd03587 MNXM946 lipa kdo2-lipid a C110H196N2O39P2 2232 ModelSEED -6 1 0 null 0 -1450.68 8.52733 22:6.95;77:6.32;76:1.26;46:2.55;21:1.84;94:3.14 40:-3.49;68:-3.48 null null null CCCCCCCCCCCCCC(=O)O[C@@H](CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]2O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]1(C[C@@H](O[C@@]2(C[C@@H](O)[C@H]([C@H](O2)[C@@H](CO)O)O)C(=O)[O-])[C@H]([C@H](O1)[C@@H](CO)O)O)C(=O)[O-])CCCCCCCCCCC DIXUKJUHGLIZGU-OIPVZEHTSA-H 27963;23656;4476;58540 InChI=1S/C110H202N2O39P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)142-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)146-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)141-91(122)67-61-55-49-43-36-30-24-18-12-6)105(144-88(102(104)150-152(133,134)135)78-140-109(107(129)130)74-86(98(127)101(148-109)85(119)76-114)147-110(108(131)132)73-83(117)97(126)100(149-110)84(118)75-113)139-77-87-99(128)103(145-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(143-87)151-153(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/p-6/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1 C06026 lipa cpd03588 MNXM5993 L-erythro-3-Methylmalyl-CoA L-erythro-3-Methylmalyl-CoA C26H38N7O20P3S 893 ModelSEED -4 1 0 null 0 -900.27 3.57365 30:2.57;21:1.46;26:2;22:6.72;55:3.37 17:4.06;9:-3.48;8:-9.18 null null null O=C(NCCSC(=O)[C@@H]([C@@H](C(=O)[O-])O)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O OTENCPQKSBPYCM-IGVLTWCCSA-I 27855;21284;6330;75634 InChI=1S/C26H42N7O20P3S/c1-12(16(35)24(39)40)25(41)57-7-6-28-14(34)4-5-29-22(38)19(37)26(2,3)9-50-56(47,48)53-55(45,46)49-8-13-18(52-54(42,43)44)17(36)23(51-13)33-11-32-15-20(27)30-10-31-21(15)33/h10-13,16-19,23,35-37H,4-9H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-5/t12-,13+,16+,17+,18+,19-,23+/m0/s1 C06027 CPD-9409 cpd03589 MNXM2693 Mesaconyl-CoA Mesaconyl-CoA C26H36N7O19P3S 875 ModelSEED -4 1 0 null 0 -843.53 3.59841 30:2.56;21:1.46;55:3.28;26:2;22:6.72 8:-3.48;9:-9.18;17:4.03 null null null O=C(NCCSC(=O)/C(=C/C(=O)[O-])/C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O LVBVWNJPMXCQJE-CBBDEUQJSA-I HMDB60124 27969;25201;6774;75635 InChI=1S/C26H40N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,37-38H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/b13-8+/t14-,18-,19-,20+,24-/m1/s1 C06028 CPD-9408 cpd03590 MNXM12068 L-threo-3-Methylmalate L-threo-3-Methylmalate C5H6O5 146 ModelSEED -2 1 0 null 0 -201.19 0.413131 9:3.39;7:5.26;6:14.02 6:-3.87 null null null [O-]C(=O)[C@H]([C@@H](C(=O)[O-])C)O NPYQJIHHTGFBLN-HRFVKAFMSA-L 28456;21400;6335 InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/p-2/t2-,3-/m0/s1 C06029 cpd03591 MNXM162727 Methyloxaloacetate Methyloxaloacetate C5H4O5 144 ModelSEED -2 1 0 null 0 -190.71 0.387896 7:4.98;9:2.67 6:-9.94 null null null [O-]C(=O)C(=O)[C@@H](C(=O)[O-])C CXJNNMFPXAHDPF-REOHCLBHSA-L 6885 InChI=1S/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)/p-2/t2-/m0/s1 C06030 METHYLOXALO-ACETATE cpd03592 MNXM11295 D-threo-3-Methylmalate D-threo-3-Methylmalate C5H6O5 146 ModelSEED -2 1 0 null 0 -201.19 0.413131 9:3.39;7:5.26;6:14.02 6:-3.87 null null null [O-]C(=O)[C@@H]([C@H](C(=O)[O-])C)O NPYQJIHHTGFBLN-PWNYCUMCSA-L 27736;21104;4281 InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/p-2/t2-,3-/m1/s1 C06031 cpd03593 MNXM2512 D-erythro-3-Methylmalate D-erythro-3-Methylmalate C5H6O5 146 ModelSEED -2 1 0 null 0 -201.19 0.413131 9:3.39;7:5.26;6:14.02 6:-3.87 null null null [O-]C(=O)[C@@H]([C@@H](C(=O)[O-])C)O NPYQJIHHTGFBLN-STHAYSLISA-L 27394;20924;4271;58511 InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/p-2/t2-,3+/m0/s1 C06032 r3mmal CPD-7066 cpd03595 MNXM164302 4-Hydroxy-4-methylglutamate 4-Hydroxy-4-methylglutamate C6H10NO5 176 ModelSEED -1 1 0 null 0 -203.78 0.485159 6:3.69;5:14.03;11:1.82 10:9.15;5:-3.77 null null null [NH3+][C@H](C(=O)[O-])C[C@@](C(=O)[O-])(O)C ONTAOGAXMOTXQW-DZSWIPIPSA-M 1848;20384 InChI=1S/C6H11NO5/c1-6(12,5(10)11)2-3(7)4(8)9/h3,12H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1/t3-,6-/m0/s1 C06034 cpd03596 MNXM3498 4-Methylene-2-oxoglutarate 4-Methylene-2-oxoglutarate C6H4O5 156 ModelSEED -2 1 0 null 0 -169.5 0.658074 5:4.01;10:2.76 9:-9.76 null null null [O-]C(=O)/C(=C/C(=O)C(=O)[O-])/C OARCEFMISOKEKI-UHFFFAOYSA-L HMDB37759 1898 InChI=1S/C6H6O5/c1-3(5(8)9)2-4(7)6(10)11/h1-2H2,(H,8,9)(H,10,11)/p-2 C06035 CPD-88 cpd03597 MNXM4964 Tyrosol Tyrosol C8H10O2 138 ModelSEED 0 1 0 null 0 -46.14 0.899355 10:10.2;9:16.03 10:-5.45;9:-2.38 null null null OCCc1ccc(cc1)O YCCILVSKPBXVIP-UHFFFAOYSA-N HMDB04284 1879 InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2 C06044 CPD3O-4151 cpd03598 MNXM14581 3-Methoxy-4-hydroxyphenylacetate 3-Methoxy-4-hydroxyphenylacetate C9H9O4 181 ModelSEED -1 1 0 null 0 -114.19 1.13024 10:3.74;12:9.95 12:-5.1;9:-6.59 null null null null cpd03599 MNXM7761 Salidroside Salidroside C14H20O7 300 ModelSEED 0 1 0 null 0 -204.62 1.82407 14:15.2;21:10.2;7:12.65;11:14.6;13:13.54 7:-3.74;11:-3.51;13:-3.49;4:-3.64;21:-5.45;14:-2.9 null null null OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O ILRCGYURZSFMEG-RKQHYHRCSA-N 9009 InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1 C06046 CPD-13354 cpd03600 MNXM6441 Stizolobate Stizolobate C9H8NO6 226 ModelSEED -1 1 0 null 0 -204.35 1.41835 15:1.6;13:3.4 12:9.46;10:-7.12 null null null O=c1cc(C[C@@H](C(=O)[O-])[NH3+])cc(o1)C(=O)[O-] KQZBVNZAEQASKU-UHFFFAOYSA-M 9274 InChI=1S/C9H9NO6/c10-5(8(12)13)1-4-2-6(9(14)15)16-7(11)3-4/h2-3,5H,1,10H2,(H,12,13)(H,14,15)/p-1 C06047 CPD-13905 cpd03601 MNXM6442 Stizolobinate Stizolobinate C9H8NO6 226 ModelSEED -1 1 0 null 0 -204.35 1.41835 13:1.6;15:3.41 11:9.46;6:-7.19 null null null [NH3+][C@H](C(=O)[O-])Cc1ccc(oc1=O)C(=O)[O-] GHFJNBYZGVNAOV-UHFFFAOYSA-M 9275 InChI=1S/C9H9NO6/c10-5(7(11)12)3-4-1-2-6(8(13)14)16-9(4)15/h1-2,5H,3,10H2,(H,11,12)(H,13,14)/p-1 C06048 CPD-13903 cpd03602 MNXM63758 N-Formylderivatives N-Formylderivatives CH2NOR 45 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC=O 7282 C06049 cpd03603 MNXM35254 5-Formyl-3-hydroxy-2-methylpyridine-4-carboxylate 5-Formyl-3-hydroxy-2-methylpyridine-4-carboxylate C8H6NO4 180 ModelSEED -1 1 0 null 0 -104.27 1.7094 8:11.59;9:4.29 11:2.65;12:-8.71;8:-6.16 null null null O=Cc1cnc(c(c1C(=O)[O-])O)C JTWNWNJMNSJYDL-UHFFFAOYSA-M HMDB06954 28038;1192;19679 InChI=1S/C8H7NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2-3,11H,1H3,(H,12,13)/p-1 C06050 CPD-9026 cpd03604 MNXM3037 Isopyridoxal Isopyridoxal C8H9NO3 167 ModelSEED 0 1 0 null 0 -59.5 1.671 8:8.22;9:14.66 9:-3.09;11:-8.94;8:-5.93;10:4.78 null null null OCc1c(C=O)cnc(c1O)C GNKXHPULSPWUAK-UHFFFAOYSA-N HMDB04290 17889;14477;24919;6050 InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2-3,11-12H,4H2,1H3 C06051 CPD-383 cpd03605 MNXM6939 5-Pyridoxolactone 5-Pyridoxolactone C8H7NO3 165 ModelSEED 0 1 0 null 0 -47.04 2.23459 8:7.92;4:15.09 10:-8.07;11:4.16;8:-5.95 null null null O=C1OCc2c1cnc(c2O)C PPAXBSPBIWBREI-UHFFFAOYSA-N HMDB04291 2124 InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3 C06052 CPD-9028 cpd03606 MNXM1514 ohpb 2-Oxo-3-hydroxy-4-phosphobutanoate C4H4O8P 212 ModelSEED -3 1 0 null 0 -397.84 0.387924 3:1.72;4:6.89;12:2.81;9:13.09 9:-3.75 null null null O[C@@H](C(=O)C(=O)[O-])COP(=O)([O-])[O-] MZJFVXDTNBHTKZ-UWTATZPHSA-K HMDB06801 27951;1240;19731;58538 InChI=1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-/m1/s1 C06054 ohpb 3OH-4P-OH-ALPHA-KETOBUTYRATE cpd03607 MNXM759 phthr 4-(Phosphonooxy)-threonine C4H8NO7P 214 ModelSEED -2 1 0 null 0 -373.07 0.439589 3:2.19;9:14.15;12:1.47;4:6.89 9:-3.28;11:8.93 null null null O[C@@H]([C@@H](C(=O)[O-])[NH3+])COP(=O)([O-])[O-] FKHAKIJOKDGEII-GBXIJSLDSA-L HMDB06802 18336;11945;21963;7690;58452;59459 InChI=1S/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t2-,3+/m1/s1 C06055 phthr 4-PHOSPHONOOXY-THREONINE cpd03608 MNXM1802 4hthr 4-Hydroxy-L-threonine C4H9NO4 135 ModelSEED 0 1 0 null 0 -160.57 0.464312 7:1.92;6:14.06;9:15.69 6:-3.27;4:8.62;9:-2.89 null null null OC[C@H]([C@@H](C(=O)[O-])[NH3+])O JBNUARFQOCGDRK-GBXIJSLDSA-N 28330;1853;20393;60904 InChI=1S/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/t2-,3+/m1/s1 C06056 4hthr CPD0-2189 cpd03609 MNXM9986 3-Aminopropane-1,2-diol 3-Aminopropane-1,2-diol C3H10NO2 92 ModelSEED 1 1 0 null 0 -80.93 0.395176 4:14.25;6:15.75 5:9.22;4:-3.06;6:-2.89 null null null OC[C@H](C[NH3+])O KQIGMPWTAHJUMN-VKHMYHEASA-O 1456 InChI=1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2/p+1/t3-/m0/s1 C06057 cpd03610 MNXM64721 Nitroalkane Nitroalkane NO2R 47 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N(=O)=O 133972;7587 C06058 Nitroalkanes cpd03611 MNXM41769 Amidines Amidines CH3N2R 44 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 2634;35359 C06060 cpd03612 MNXM64746 Nitrogenous compounds Nitrogenous compounds H2NR 17 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 51143;25556;7594 cpd03613 MNXM158322 Ceramide phosphoethanolamine Ceramide phosphoethanolamine C21H41N2O6PR 449 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)COP(=O)(OCC[NH3+])[O-])O 28943;23070;27492;3550;73202;73203;73204 C06062 Ceramides-PE cpd03614 MNXM50978 Dimethylallyltryptophan Dimethylallyltryptophan C16H20N2O2 272 ModelSEED 0 1 0 null 0 -0.16 1.6536 17:2.33;7:16.09 2:-7.19;15:9.39 null null null CC(=CCc1cccc2c1c(c[nH]2)C[CH](C(=O)[O-])[NH3+])C MZSPRSJAOSKAAT-UHFFFAOYSA-N 28473;23804;4617 InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-14-15(11)12(9-18-14)8-13(17)16(19)20/h3-6,9,13,18H,7-8,17H2,1-2H3,(H,19,20) C06067 cpd03615 MNXM5735 Elymoclavine Elymoclavine C16H18N2O 254 ModelSEED 0 1 0 null 0 10000000 10000000 19:15.07;9:17.05 14:7.97;3:-5.47;19:-2.77 null null null OCC1=C[C@H]2[C@H]([NH+](C1)C)Cc1c3c2cccc3[nH]c1 DAVNRFCJMIONPO-UKRRQHHQSA-O 4777 InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,13,15,17,19H,6,8-9H2,1H3/p+1/t13-,15-/m1/s1 C06068 CPD-12358 cpd03616 MNXM6295 Iridodial Iridodial C10H16O2 168 ModelSEED 0 1 0 null 0 -42.14 0.917855 3:15.43 11:-7.33;12:-6.73 null null null O=C[C@H]([C@H]1CC[C@@H]([C@H]1C=O)C)C HMCYXRFNNOPPPR-UHFFFAOYSA-N 5964 InChI=1S/C10H16O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-10H,3-4H2,1-2H3 C06069 cpd03617 MNXM6296 Iridotrial Iridotrial C10H14O3 182 ModelSEED 0 1 0 null 0 -68.89 0.970203 3:11.09 13:-7.92;12:-6.66;11:-7.21 null null null O=CC([C@H]1CC[C@@H]([C@H]1C=O)C)C=O PFGBAVLSGZLAAY-JYPFKNLRSA-N 5968 InChI=1S/C10H14O3/c1-7-2-3-9(10(7)6-13)8(4-11)5-12/h4-7,9-11H,2-3H2,1H3/b8-4+/t7-,9+,10+/m0/s1 C06070 CPD-16440 cpd03618 MNXM6965 Deoxyloganin Deoxyloganin C17H26O9 374 ModelSEED 0 1 0 null 0 -279.33 3.02328 26:15.2;21:12.65;24:14.6;25:13.54 7:-6.05;16:-4.02;21:-3.74;24:-3.51;25:-3.49;26:-2.9 null null null OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)CC3)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O KMHXLGLJTQHEIM-OUEWTLASSA-N 18370;12255;4418 InChI=1S/C17H26O9/c1-7-3-4-8-9(15(22)23-2)6-24-16(11(7)8)26-17-14(21)13(20)12(19)10(5-18)25-17/h6-8,10-14,16-21H,3-5H2,1-2H3/t7-,8+,10+,11+,12+,13-,14+,16-,17-/m0/s1 C06071 7-DEOXYLOGANIN cpd03619 MNXM2022 Myrcene Myrcene C10H16 136 ModelSEED 0 1 0 null 0 65.54 1.49891 null null null C=CC(=C)CCC=C(C)C UAHWPYUMFXYFJY-UHFFFAOYSA-N HMDB38169 17221;14635;22849;25452;7052 InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3 C06074 CPD-4888 cpd03620 MNXM4839 Terpinolene Terpinolene C10H16 136 ModelSEED 0 1 0 null 0 70.23 2.5211 null null null CC1=CCC(=C(C)C)CC1 MOYAFQVGZZPNRA-UHFFFAOYSA-N HMDB36994 9457 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3 C06075 CPD-4890 cpd03622 MNXM77910 PR Toxin PR Toxin C17H20O6 320 ModelSEED 0 1 0 null 0 -153.74 7.34721 9:16.45 10:-7.62;22:-6.93;3:-4.05;18:-3.29;23:-8.42 null null null O=C[C@@]1(C)O[C@@]21C[C@]1(C)[C@@H](C)[C@@H](OC(=O)C)[C@@H]3[C@H](C1=CC2=O)O3 GSPFUBNBRPVALJ-VIEAGMIOSA-N 7883 InChI=1S/C17H20O6/c1-8-12(21-9(2)19)14-13(22-14)10-5-11(20)17(6-15(8,10)3)16(4,7-18)23-17/h5,7-8,12-14H,6H2,1-4H3/t8-,12+,13-,14+,15+,16+,17-/m0/s1 C06079 CPD-13303 cpd03623 MNXM12470 Nivalenol Nivalenol C15H20O7 312 ModelSEED 0 1 0 null 0 10000000 10000000 18:12.25;12:18.72;19:15.39;14:14.73;15:13.4 9:-3.82;19:-2.82;18:-3.69;15:-3.48;14:-3.35;5:-3 null null null OC[C@@]12[C@@H](C[CH](C(=O)C1=O)C)O[C@H]1[C@]3([C@]2(C)[C@H](O)[C@H]1O)OC3 UKOTXHQERFPCBU-YQPARWETSA-N HMDB04304 7599 InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11-,12-,13-,14-,15-/m1/s1 C06080 CPD-18427 cpd03624 MNXM1005 (-)-ABA (-)-ABA C15H19O4 263 ModelSEED -1 1 0 null 0 -85.44 1.54121 9:18.54;5:13.32;18:4.74 14:-5.84;5:-3.53 null null null [O-]C(=O)/C=C(\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C JLIDBLDQVAYHNE-YKALOCIXSA-M HMDB35140;HMDB36093 18657;18743;22152;2365;158341;37569;62071;49196;62421;62426;62429;62431;62432;62433;93815 InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7-/t15-/m1/s1 C06082 CPD-693;CPD-7731 cpd03625 MNXM4841 Tetrahymanol Tetrahymanol C30H52O 428 ModelSEED 0 1 0 null 0 -21.7 12.8652 31:19.49 31:-0.84 null null null O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C BFNSRKHIVITRJP-VJBYBJRLSA-N HMDB06836 9493 InChI=1S/C30H52O/c1-25(2)15-9-16-27(5)20(25)12-18-29(7)22(27)10-11-23-28(6)17-14-24(31)26(3,4)21(28)13-19-30(23,29)8/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1 C06083 CPD-11533 cpd03626 MNXM9029 Pimaradiene Pimaradiene C20H32 272 ModelSEED 0 1 0 null 0 71.82 4.15659 null null null C=C[C@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCCC1(C)C XDSYKASBVOZOAG-RAUXBKROSA-N 50062;8210 InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19+,20+/m0/s1 C06086 CPD-16927 cpd03627 MNXM3204 Abietate Abietate C20H29O2 301 ModelSEED -1 1 0 null 0 -24.56 3.9561 15:4.59 null null null CC(C1=CC2=CC[C@@H]3[C@]([C@H]2CC1)(C)CCC[C@@]3(C)C(=O)[O-])C RSWGJHLUYNHPMX-ONCXSQPRSA-M 28987;22143;2363;35680 InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/p-1/t16-,17+,19+,20+/m0/s1 C06087 CPD-8694 cpd03628 MNXM42311 Aphidicolin Aphidicolin C20H34O4 338 ModelSEED 0 1 0 null 0 10000000 10000000 20:15.6;19:15.06;17:13.75;18:14.5 17:-3.25;20:-3.03;18:-2.97;19:-2.79 null null null OC[C@@]1(O)CC[C@]23C[C@@H]1C[C@@H]2CC[C@@H]1[C@]3(C)CC[C@H]([C@@]1(C)CO)O NOFOAYPPHIUXJR-APNQCZIXSA-N 2766 InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1 C06088 CPD-11426 cpd03629 MNXM720 Copalyl diphosphate Copalyl diphosphate C20H34O7P2 448 ModelSEED -2 1 0 null 0 -377.65 4.08979 28:7.12;27:1.72;24:2.5 null null null C/C(=C\COP(=O)(OP(=O)(O)[O-])[O-])/CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCCC2(C)C JCAIWDXKLCEQEO-PGHZQYBFSA-K 28151;12813;3873;58553 InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,20+/m1/s1 C06089 ENT-COPALYL-DIPHOSPHATE cpd03630 MNXM1188 ent-Kaurene ent-Kaurene C20H32 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C1CC23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)CCC1)C ONVABDHFQKWOSV-HPUSYDDDSA-N 15415;10551;10788;12817;23920 InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3/t15-,16-,17+,19-,20-/m1/s1 C06090 CPD1F-128 cpd03631 MNXM10563 Aconitine Aconitine C34H47NO11 645 ModelSEED 0 1 0 null 0 10000000 10000000 30:12.85;33:13.5;23:14.58 36:-3.09;11:6.59;13:-2.73;17:-3.52;23:-3;24:-2.31 null null null COC[C@@]12C[NH+](CC)[CH]3[C@]4([C@@H]2[C@@H](OC)[C@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC XFSBVAOIAHNAPC-XTHSEXKGSA-O 2430 InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/p+1/t19-,20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1 C06091 cpd03632 MNXM13254 Veatchine Veatchine C22H33NO2 343 ModelSEED 0 1 0 null 0 10000000 10000000 24:19.71 10:6.95;11:-6.16;24:-0.75 null null null C=C1[CH]2CC[CH]3C([C@H]1O)(C2)CC[CH]1[C@]23CCC[C@@]1(C)C[NH+]1[CH]2OCC1 MGAZMNWJFPAAIU-FEDPRYSUSA-O 9938 InChI=1S/C22H33NO2/c1-14-15-4-5-17-21(12-15,18(14)24)9-6-16-20(2)7-3-8-22(16,17)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/p+1/t15?,16?,17?,18-,19?,20-,21?,22-/m0/s1 C06092 cpd03633 MNXM1559 Gibberellin A12 aldehyde Gibberellin A12 aldehyde C20H27O3 315 ModelSEED -1 1 0 null 0 10000000 10000000 2:15.79;22:4.62 13:-7.04 null null null O=C[C@H]1[CH]2[C@@]([C@H]3[C@]41CC(=C)[C@@H](C4)CC3)(C)CCC[C@@]2(C)C(=O)[O-] ZCTUNYRXJKLWPY-LLCOKINKSA-M 15610;10875;14302;24249;5342;57432 InChI=1S/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)/p-1/t13-,14+,15+,16+,18+,19-,20-/m1/s1 C06093 CPD1F-138 cpd03634 MNXM3606 Gibberellin A53 Gibberellin A53 C20H26O5 346 ModelSEED -2 1 0 null 0 10000000 10000000 24:4.11;18:19.33;13:4.78 18:-0.9 null null null [O-]C(=O)[C@H]1[C@H]2[C@@]([C@H]3[C@]41CC(=C)[C@](C4)(O)CC3)(C)CCC[C@@]2(C)C(=O)[O-] CZEMYYICWZPENF-VOLTXKGXSA-L HMDB36895 27433;24247;5349 InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14-,17-,18+,19-,20-/m0/s1 C06094 CPD-695 cpd03635 MNXM3280 Gibberellin A44 diacid Gibberellin A44 diacid C20H26O6 362 ModelSEED -2 1 0 null 0 10000000 10000000 21:19.46;18:19.33;16:4.68;25:4.02 21:-0.57;18:-1.18 null null null OC[C@]12CCC[C@@]([C@H]2[C@@H]([C@@]23[C@H]1CC[C@](C3)(C(=C)C2)O)C(=O)[O-])(C)C(=O)[O-] AXEUUXHMKSPQAI-YTJHIPEWSA-L 27531;24246;5348 InChI=1S/C20H28O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h12-14,21,26H,1,3-10H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14+,17+,18+,19-,20-/m0/s1 C06095 CPD-10332 cpd03636 MNXM5768 Gibberellin A29 Gibberellin A29 C19H23O6 347 ModelSEED -1 1 0 null 0 10000000 10000000 19:15.17;20:4.2;24:19.33 24:-0.9;19:-2.72;18:-7.13 null null null O[C@H]1C[C@@]23OC(=O)[C@](C1)([C@H]3[C@@H]([C@@]13[C@H]2CC[C@](C3)(C(=C)C1)O)C(=O)[O-])C BKBYHSYZKIAJDA-WWSAFQOPSA-M 28040;24242;5346 InChI=1S/C19H24O6/c1-9-5-17-8-18(9,24)4-3-11(17)19-7-10(20)6-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11-,12-,13-,16-,17+,18+,19-/m1/s1 C06096 CPD-236 cpd03637 MNXM403 Zeaxanthin Zeaxanthin C40H56O2 568 ModelSEED 0 1 0 null 0 157.84 6.06095 38:18.91;11:18.91 38:-1.39;11:-0.79 null null null O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C)\C)/C)/C)C JKQXZKUSFCKOGQ-QAYBQHTQSA-N HMDB02789 27547;10108;27361 InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1 C06098 zeax CPD1F-130 cpd03638 MNXM956 (+)-Limonene (+)-Limonene C10H16 136 ModelSEED 0 1 0 null 0 53.49 1.36417 null null null CC1=CC[C@@H](CC1)C(=C)C XMGQYMWWDOXHJM-JTQLQIEISA-N HMDB03375;HMDB04321;HMDB32473 15382;10748;10749;18433;27;15383;10765;10766;10778;18468;97;15384;14506;18466;6463 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1 C00521;C06078;C06099 limnen CPD-4886;CPD-8785;Limonenes cpd03639 MNXM11809 Hexan-1-ol-6-oate Hexan-1-ol-6-oate C6H10O3 130 ModelSEED 0 1 0 null 0 -94.94 1.28765 5:12.46 7:-7.11;5:-3.91 null null null null cpd03640 MNXM831 6-Oxohexanoate 6-Oxohexanoate C6H9O3 129 ModelSEED -1 1 0 null 0 -107.02 0.403185 5:15.56;6:4.48 9:-6.94 null null null O=CCCCCC(=O)[O-] PNPPVRALIYXJBW-UHFFFAOYSA-M HMDB12882 18322;12226;20749;22265;2490 InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)/p-1 C06102 6-OXO-HEXANOATE cpd03641 MNXM1994 6-Hydroxyhexanoate 6-Hydroxyhexanoate C6H11O3 131 ModelSEED -1 1 0 null 0 -116.5 0.470019 6:4.71;9:16.84 9:-1.99 null null null OCCCCCC(=O)[O-] IWHLYPDWHHPVAA-UHFFFAOYSA-M HMDB12843 17869;2191;32383;12217;20727 InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)/p-1 C06103 CPD-102 cpd03642 MNXM2800 ADIPATE Adipate C6H8O4 144 ModelSEED -2 1 0 null 0 -159.72 0.415482 9:4.7;3:3.92 null null null [O-]C(=O)CCCCC(=O)[O-] WNLRTRBMVRJNCN-UHFFFAOYSA-L HMDB00448;HMDB04862 17128;13744;22264;30832;22268;2489;30833 InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-2 C06104 ADIPATE cpd03643 MNXM3244 Cyclohexan-1,2-dione Cyclohexan-1,2-dione C6H8O2 112 ModelSEED 0 1 0 null 0 -45.02 1.16219 3:16.9 4:-8.48 null null null O=C1CCCCC1=O OILAIQUEIWYQPH-UHFFFAOYSA-N HMDB31344 41674;4008;41668 InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2 C06105 CPD0-1349 cpd03644 MNXM1475 HFA HFA C2H2FO2 77 ModelSEED -1 1 0 null 0 10000000 10000000 3:3.13 null null null [O-]C(=O)CF QEWYKACRFQMRMB-UHFFFAOYSA-M 18172;14273;24063;30775;24065;5114 InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1 C06108 CPD-12709 cpd03645 MNXM64464 NPP NPP C15H26O7P2 380 ModelSEED -2 1 0 null 0 -386.33 1.29914 10:2.48;16:7.12;15:1.7 null null null C=CC(OP(=O)(OP(=O)(O)[O-])[O-])(CC/C=C(/CCC=C(C)C)\C)C SDXCRASCLFBFND-SDNWHVSQSA-K 7525 InChI=1S/C15H28O7P2/c1-6-15(5,21-24(19,20)22-23(16,17)18)12-8-11-14(4)10-7-9-13(2)3/h6,9,11H,1,7-8,10,12H2,2-5H3,(H,19,20)(H2,16,17,18)/p-3/b14-11+ C06111 cpd03646 MNXM8633 gamma-Glutamyl-3-aminopropiononitrile gamma-Glutamyl-3-aminopropiononitrile C8H13N3O3 199 ModelSEED 0 1 0 null 0 -100.49 4.98339 3:13.44;12:1.76 3:-2.26;10:9.31 null null null N#CCCNC(=O)CC[C@@H](C(=O)[O-])[NH3+] VQPVVWAFTIFKDD-LURJTMIESA-N HMDB60477 28092;10564;24192 InChI=1S/C8H13N3O3/c9-4-1-5-11-7(12)3-2-6(10)8(13)14/h6H,1-3,5,10H2,(H,11,12)(H,13,14)/t6-/m0/s1 C06114 HC01700 cpd03647 MNXM3631 L-Arabinofuranose L-Arabinofuranose C5H10O5 150 ModelSEED 0 1 0 null 0 -181.62 1.34975 8:15.03;6:13.24;10:11.62;9:14.38 9:-3.73;6:-3.51;10:-4.26;3:-4.09;8:-2.9 null null null OC[C@@H]1O[CH]([C@@H]([C@H]1O)O)O HMFHBZSHGGEWLO-HWQSCIPKSA-N HMDB12325 6178 InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5?/m0/s1 C06115 L-arabinofuranose cpd03648 MNXM2081 4-(4-Deoxy-alpha-D-gluc-4-enuronosyl)-D-galacturonate 4-(4-Deoxy-alpha-D-gluc-4-enuronosyl)-D-galacturonate C12H14O12 350 ModelSEED -2 1 0 null 0 -412.77 2.66975 15:14.31;11:3.47;19:12.71;16:11.6;23:2.8;9:13.36 19:-3.73;15:-3.73;16:-4.27;22:-3.32;3:-4.14;9:-3.52 null null null O[C@H]1C=C(O[C@@H]([C@@H]1O)O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O)C(=O)[O-])C(=O)[O-] LLVVMXFNKAHVEZ-GAWNPARCSA-L 27450;1767;1769;20289;20290;28551;60189 InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/p-2/t2-,4+,5+,6+,7+,8-,11?,12+/m0/s1 C06118 CPD-11241 cpd03649 MNXM6791 3-Ketosphingosine 3-Ketosphingosine C18H36NO2 298 ModelSEED 1 1 0 null 0 -29.61 1.3102 11:15.93;5:14.57 6:-5.14;9:7.47;11:-2.76 null null null CCCCCCCCCCCCCCCC(=O)C(=N)CO VWTPJNGTEYZXFV-ZWKQNVPVSA-O 20096 InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17,20H,2-13,16,19H2,1H3/p+1/b15-14+/t17-/m0/s1 C06121 cpd03650 MNXM1389 Hexadecenal Hexadecenal C16H30O 238 ModelSEED 0 1 0 null 0 9.44 1.20029 13:15.77 17:-4.2 null null null null KLJFYXOVGVXZKT-CCEZHUSRSA-N HMDB60482 428671 17585;11490;1288;19791 InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h14-16H,2-13H2,1H3/b15-14+ C06123 CPD-292 cpd03651 MNXM391 Sphingosine 1-phosphate Sphingosine 1-phosphate C18H38NO5P 379 ModelSEED 0 1 0 null 0 -248.58 1.3123 6:14.24;23:1.76;24:6.75 9:8.95;6:-3.13 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])[O-])[NH3+])O DUYSYHSSBDVJSM-KRWOKUGFSA-M HMDB00277;HMDB62531 419305;428203 37550;26742;9225;60119 InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/p-1/b15-14+/t17-,18+/m0/s1 C06124 CPD3DJ-11366 cpd03652 MNXM1921 Digalactosylceramide Digalactosylceramide C31H56NO13R 651 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O 28811;23717;4540 C06126 digalside_cho Digalactosylceramides cpd03653 MNXM147517 GM4 GM4 C36H62N2O16R 779 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-])O)O 27499;21625;7218;78482;82643 C06128 Ganglioside-GM4 cpd03654 MNXM162464 GD3 GD3 C53H88N3O29R 1231 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@H](O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-])CO)O)NC(=O)C)C(=O)[O-])O)O 28424;21151;21918;27558;5211;71174;7536;78436 C06133 gd3_cho cpd03655 MNXM44103 GD2 GD2 C61H101N4O34R 1434 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)OC1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@H](O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-])CO)O)NC(=O)C)C(=O)[O-])O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)O 28648;21178;5210;5247;78542 C06134 gd2_cho Ganglioside-GD2 cpd03656 MNXM63441 GA2 GA2 C39H69N2O18R 854 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)O 27731;21149;5208;78545 C06135 ga2_cho cpd03657 MNXM2977 GA1 GA1 C45H79N2O23R 1016 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O 27938;21148;5207;78564 C06136 cpd03658 MNXM5618 GT1a GT1a C78H127N5O47R 1886 ModelSEED -3 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-])O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@H](O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-])CO)O)NC(=O)C)C(=O)[O-])O)O)O 27691;21171;5231;78447 C06138 gt1a_cho Ganglioside-GT1a cpd03659 MNXM3909 GQ1 GQ1 C89H143N6O55R 2176 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@H](O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-])CO)O)NC(=O)C)C(=O)[O-])O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@H](O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-])CO)O)NC(=O)C)C(=O)[O-])O)O)O 27515;21170;5229;78455 C06139 Ganglioside-GQ1b cpd03660 MNXM2348 GT1b GT1b C78H127N5O47R 1886 ModelSEED -3 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@H](O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-])CO)O)NC(=O)C)C(=O)[O-])O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-])O)O)O 28058;21172;5232;78452 C06140 gt1b_cho cpd03661 MNXM44096 GD1b GD1b C67H111N4O39R 1596 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@H](O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-])CO)O)NC(=O)C)C(=O)[O-])O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O 28175;21150;5209;87785 C06141 gd1b_cho Ganglioside-GD1b cpd03662 MNXM3230 n-Butanol n-Butanol C4H10O 74 ModelSEED 0 1 0 null 0 -40.29 0.311667 5:16.95 5:-1.94 null null null CCCCO LRHPLDYGYMQRHN-UHFFFAOYSA-N HMDB04327 28885;22936;39632;612 InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3 C06142 1btol;btoh BUTANOL cpd03663 MNXM3479 3-Butynoate 3-Butynoate C4H3O2 83 ModelSEED -1 1 0 null 0 20.82 5.27921 4:3.91 null null null [O-]C(=O)CC#C KKAHGSQLSTUDAV-UHFFFAOYSA-M 1461;62211 InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H,3H2,(H,5,6)/p-1 C06144 cpd03664 MNXM2644 3-Butyn-1-al 3-Butyn-1-al C4H4O 68 ModelSEED 0 1 0 null 0 73.52 5.28059 1:16.16 4:-7.23 null null null C(C#C)C=O OGQNOIVDVXRWRE-UHFFFAOYSA-N HMDB06853;HMDB06945 28180;1459;19968 InChI=1S/C4H4O/c1-2-3-4-5/h1,4H,3H2 C06145 cpd03665 MNXM5647 3-Butyn-1-ol 3-Butyn-1-ol C4H6O 70 ModelSEED 0 1 0 null 0 64.04 5.28173 4:16.34 4:-2.21 null null null OCCC#C OTJZCIYGRUNXTP-UHFFFAOYSA-N 27444;1460;19969 InChI=1S/C4H6O/c1-2-3-4-5/h1,5H,3-4H2 C06146 cpd03666 MNXM4269 2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)- amino-4-oxopyrimidine 2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)- amino-4-oxopyrimidine C9H14N5O14P3 510 ModelSEED -4 1 0 null 0 -753.92 1.74992 26:0.84;9:10.82;22:2.81;16:12.66;29:1.82;30:7.72 18:-3.39;16:-3.81;4:3.42;9:-2.99 null null null Nc1nc(NCC(=O)C(O)C(O)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])c(N)c(=O)[nH]1 ZJYBJXKSWQPKFW-UHFFFAOYSA-J HMDB06823 C06148 HC01710 cpd03667 MNXM10357 6-(3'-Triphosphoryl-1'-methylglyceryl)-7-methyl-7,8-dihydrobiopterin 6-(3'-Triphosphoryl-1'-methylglyceryl)-7-methyl-7,8-dihydrobiopterin C11H16N5O13P3 520 ModelSEED -4 1 0 null 0 -708.05 2.62231 8:10.62;27:0.84;17:12.92;23:2.88;30:1.82;31:7.72 8:-4.24;19:-3.49;6:3.6;17:-3.65 null null null CC1Nc2nc(N)[nH]c(=O)c2N=C1C(C)(O)C(O)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-] SYGJNAREMBIOCC-UHFFFAOYSA-J C06149 cpd03668 MNXM62601 muco-Inositol muco-Inositol C6H12O6 180 ModelSEED 0 1 0 null 0 -219.96 1.50038 6:15.77;4:12.63;12:14.56;11:13.85;8:15.18;10:13.22 8:-3.49;6:-3.49;11:-3.49;4:-3.49;10:-3.49;12:-3.49 null null null O[C@@H]1[C@H](O)[C@@H](O)[C@@H]([C@@H]([C@H]1O)O)O CDAISMWEOUEBRE-GNIYUCBRSA-N 27987;10600;25421 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5+,6+ C06152 CPD-8054 cpd03669 MNXM12923 scyllo-Inositol scyllo-Inositol C6H12O6 180 ModelSEED 0 1 0 null 0 -219.96 1.50038 6:15.77;4:12.63;12:14.56;11:13.85;8:15.18;10:13.22 8:-3.49;6:-3.49;11:-3.49;4:-3.49;10:-3.49;12:-3.49 null null null O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O CDAISMWEOUEBRE-CDRYSYESSA-N 10642;26614 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6- C06153 CPD-8050 cpd03670 MNXM19501 L-myo-Inositol 5-phosphate L-myo-Inositol 5-phosphate C6H12O9P 259 ModelSEED -1 1 0 null 0 -432.46 1.44976 15:13.98;10:13.32;3:1.72;14:12.72;4:6.72;16:14.74 10:-3.5;12:-3.5;16:-3.49;15:-3.49;14:-3.49 null null null O[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@H]([C@H]([C@H]1O)O)O INAPMGSXUVUWAF-KXXVROSKSA-L 37493;19199;21365;28019;4279;6333;84141 InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2+,3-,4-,5+,6+ C06155 CPD-6701 cpd03671 MNXM969 gam1p D-Glucosamine1-phosphate C6H13NO8P 259 ModelSEED -1 1 0 null 0 -395.53 1.48131 13:6.49;12:1.47;11:14.4;16:15.04;15:13.22 2:-5.84;15:-3.49;7:7.96;16:-2.9;11:-3.38 null null null OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)O)[NH3+] YMJBYRVFGYXULK-QZABAPFNSA-M 27625;12316;20994;4163;42868;58516 InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6-/m1/s1 C06156 gam1p GLUCOSAMINE-1P cpd03672 MNXM81222 S-gtrdhdlp S-Glutaryldihydrolipoamide C13H22NO4S2 320 ModelSEED -1 1 0 null 0 -135.774 1.47756 null null null null PWTIHZUSTBSVGF-UHFFFAOYSA-M HMDB06832 28391;22047;8958 InChI=1S/C13H23NO4S2/c14-11(15)5-2-1-4-10(19)8-9-20-13(18)7-3-6-12(16)17/h10,19H,1-9H2,(H2,14,15)(H,16,17)/p-1 C06157 HC01712;S_gtrdhdlp cpd03673 MNXM48442 D-Fucono-1,4-lactone D-Fucono-1,4-lactone C6H10O5 162 ModelSEED 0 1 0 null 0 -179.55 1.10338 8:14.76;6:13.94;10:12.04 10:-4.08;8:-2.98;11:-7.45;6:-3.55 null null null C[C@H]([C@@H]1OC(=O)[C@@H]([C@H]1O)O)O VASLEPDZAKCNJX-AIHAYLRMSA-N 28381;20940;4128 InChI=1S/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3/t2-,3-,4-,5+/m1/s1 C06158 cpd03674 MNXM3459 2-Dehydro-3-deoxy-D-fuconate 2-Dehydro-3-deoxy-D-fuconate C6H9O5 161 ModelSEED -1 1 0 null 0 -183.91 0.504916 10:3.06;1:15.03;5:14.07;9:15.91 9:-2.95;5:-3.13;7:-9.71 null null null [O-]C(=O)C(=O)C[C@H]([C@H](O)C)O FRIWJYNKZPJVRL-QWWZWVQMSA-M 18104;1055;11546;19526;58378 InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4-/m1/s1 C06159 2-DEHYDRO-3-DEOXY-D-FUCONATE cpd03675 MNXM1396 (S)-Norcoclaurine (S)-Norcoclaurine C16H17NO3 271 ModelSEED 0 1 0 null 0 -34.58 2.11932 20:10.3;13:12.62;16:8.41 13:-6.27;16:-6.29;20:-5.45;6:9.33 null null null Oc1ccc(cc1)C[C@@H]1[NH2+]CCc2c1cc(O)c(c2)O WZRCQWQRFZITDX-AWEZNQCLSA-O HMDB33103 17729;11069;18792;435;18418;11021;18714;361;58253;58482 InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/p+1/t14-/m0/s1 C06160;C06346 S-NORCOCLAURINE cpd03676 MNXM1096 (S)-Coclaurine (S)-Coclaurine C17H19NO3 285 ModelSEED 0 1 0 null 0 -19.93 2.14254 13:9.92;21:10.51 6:8.91;16:-6.87;13:-5.08;21:-5.45 null null null COc1cc2CC[NH2+][C@H](c2cc1O)Cc1ccc(cc1)O LVVKXRQZSRUVPY-HNNXBMFYSA-O 15950;11062;416;18417;11020;18713;360;57581;58481 InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1/t15-/m0/s1 C06161;C06348 S-COCLAURINE cpd03677 MNXM4103 Sanguinarine Sanguinarine C20H14NO4 332 ModelSEED 1 1 0 null 0 -39.989 6.45522 19:-6.85;22:-7.46;24:-9.63;21:-9.01 null null null C[n+]1cc2c3OCOc3ccc2c2c1c1cc3OCOc3cc1cc2 INVGWHRKADIJHF-UHFFFAOYSA-N HMDB29367 17183;15064;26601;9022 InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1 C06162 SANGUINARINE cpd03678 MNXM31809 (S)-cis-N-methylstylopine (S)-cis-N-methylstylopine C20H20NO4 338 ModelSEED 1 1 0 null 0 10000000 10000000 15:-7.37;24:-6.77;23:-8.97;18:-9.57 null null null C[N@+]12CCc3c([C@@H]2Cc2c(C1)c1OCOc1cc2)cc1c(c3)OCO1 GBUUKFRQPCPYPW-KKSFZXQISA-N 444 InChI=1S/C20H20NO4/c1-21-5-4-13-7-18-19(24-10-23-18)8-14(13)16(21)6-12-2-3-17-20(15(12)9-21)25-11-22-17/h2-3,7-8,16H,4-6,9-11H2,1H3/q+1/t16-,21-/m0/s1 C06163 CPD-7846 cpd03679 MNXM4662 Macarpine Macarpine C22H18NO6 392 ModelSEED 1 1 0 null 0 -89.649 6.51302 21:-7.62;27:-9.06;12:-6.1;25:-9.69;20:-7.1;28:-6.61 null null null COc1cc2c3c(OC)cc4c(c3c[n+](c2c2c1cc1OCOc1c2)C)OCO4 SBVRPBAVNZNLKX-UHFFFAOYSA-N 17101;14550;6622 InChI=1S/C22H18NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-8H,9-10H2,1-3H3/q+1 C06165 CPD-7848 cpd03680 MNXM3351 1,2-Dehydroreticuline 1,2-Dehydroreticuline C19H22NO4 328 ModelSEED 1 1 0 null 0 -39.52 2.57136 14:9.46;22:10.08 22:-5.11;14:-5.11;17:-6.9;23:-6.3 null null null COc1ccc(cc1O)CC1=[N+](C)CCc2c1cc(O)c(c2)OC ZALYXKJOOUDZCC-UHFFFAOYSA-O 18363;11143;18872;490 InChI=1S/C19H21NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11H,6-8H2,1-3H3,(H-,21,22)/p+1 C06167 12-DEHYDRORETICULINIUM cpd03681 MNXM114188 Codeinone Codeinone C18H19NO3 297 ModelSEED 0 1 0 null 0 10000000 10000000 17:18.08 18:-5.98;16:7.77;20:-6.95;10:-9.43 null null null COc1ccc2c3c1O[C@@H]1[C@@]43CC[NH+]([C@H](C2)[C@@H]4C=CC1=O)C XYYVYLMBEZUESM-CMKMFDCUSA-O 18399;14007;2248;23349;58473 InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3/p+1/t11-,12+,17-,18-/m0/s1 C06171 CODEINONE cpd03682 MNXM2268 Neopinone Neopinone C18H19NO3 297 ModelSEED 0 1 0 null 0 10000000 10000000 17:18.56 10:-7.87;16:6.96;18:-8.77;20:-6.76 null null null COc1ccc2c3c1O[CH]1[C@@]43CC[NH+]([C@H](C2)C4=CCC1=O)C LJVKMVSYTWPNGA-UUWFMWQGSA-O 59950;7510 InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12,17H,5,7-9H2,1-2H3/p+1/t12-,17+,18+/m1/s1 C06172 CPD-7712 cpd03683 MNXM2564 Thebaine Thebaine C19H21NO3 311 ModelSEED 0 1 0 null 0 10000000 10000000 10:-8.58;18:-6.38;16:7.68;20:-7.05 null null null COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2[NH+](CC3)C)ccc1OC FQXXSQDCDRQNQE-VMDGZTHMSA-O 59953;9519 InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/p+1/t13-,18+,19+/m1/s1 C06173 CPD-7710 cpd03684 MNXM1550 Codeine Codeine C18H21NO3 299 ModelSEED 0 1 0 null 0 10000000 10000000 18:13.93 18:-3.27;16:8.49;10:-8.06;20:-6.74 null null null COc1ccc2c3c1O[C@@H]1[C@@]43CC[NH+]([C@H](C2)[C@@H]4C=C[C@@H]1O)C OROGSEYTTFOCAN-DNJOTXNNSA-O HMDB04995;HMDB14463 16714;14006;23348;3803;57871 InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/p+1/t11-,12+,13-,17-,18-/m0/s1 C06174 CODEINE cpd03685 MNXM5251 Oripavine Oripavine C18H19NO3 297 ModelSEED 0 1 0 null 0 10000000 10000000 20:10.06 16:7.69;10:-7.97;18:-6.54;20:-5.08 null null null COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2[NH+](CC3)C)ccc1O ZKLXUUYLEHCAMF-UUWFMWQGSA-O HMDB30251 7782 InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/p+1/t12-,17+,18+/m1/s1 C06175 CPD-7713 cpd03686 MNXM3358 Senecionine Senecionine C18H25NO5 335 ModelSEED 0 1 0 null 0 10000000 10000000 23:12.58 3:6.96;23:-3.86;19:-7.61;14:-6.89 null null null C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[NH+]3[C@H]2[C@H](OC1=O)CC3 HKODIGSRFALUTA-JTLQZVBZSA-O 77617;9107 InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/p+1/b12-4-/t11-,14-,15-,18-/m1/s1 C06176 CPD-8986 cpd03687 MNXM7739 Retronecine Retronecine C8H13NO2 155 ModelSEED 0 1 0 null 0 -31.84 1.64338 10:14.47;11:15.19 2:8.21;10:-2.98;11:-2.77 null null null OCC1=CC[NH+]2[C@H]1[C@H](O)CC2 HJSJELVDQOXCHO-HTQZYQBOSA-O 8821 InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/p+1/t7-,8-/m1/s1 C06177 CPD-13504 cpd03688 MNXM1615 1-Methylpyrrolinium 1-Methylpyrrolinium C5H10N 84 ModelSEED 1 1 0 null 0 27.85 1.04804 null null null C[N+]1=CCCC1 FDWZAOGDOVQOLD-UHFFFAOYSA-N HMDB60253 27435;19069;647 InChI=1S/C5H10N/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3/q+1 C06178 1mpyr CPD-7994 cpd03689 MNXM5178 Hygrine Hygrine C8H15NO 141 ModelSEED 0 1 0 null 0 2.4 1.03153 7:18.54 2:7.97;10:-7.91 null null null CC(=O)C[C@H]1CCC[NH+]1C ADKXZIOQKHHDNQ-MRVPVSSYSA-O 46750;18717;5820;84448 InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/p+1/t8-/m1/s1 C06179 CPD-7995 cpd03690 MNXM7067 Anabasine Anabasine C10H14N2 162 ModelSEED 0 1 0 null 0 71.5 1.80348 6:9.29;8:3.13 null null null C1CC[NH2+][CH](C1)c1cccnc1 MTXSIJUGVMTTMU-UHFFFAOYSA-O HMDB04350 28986;22540;2695 InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/p+1 C06180 CPD-12317 cpd03691 MNXM1438 pprdn Piperideine C5H10N 84 ModelSEED 1 1 0 null 0 25.55 1.4641 6:8.71 null null null C1CCC=[NH+]C1 DWKUKQRKVCMOLP-UHFFFAOYSA-O 26145;47858;19091;8237 InChI=1S/C5H9N/c1-2-4-6-5-3-1/h4H,1-3,5H2/p+1 C06181 pprdn CPD-11764 cpd03692 MNXM5256 Pelletierine Pelletierine C8H15NO 141 ModelSEED 0 1 0 null 0 -6.69 1.16525 4:18.51 10:-7.92;3:9.76 null null null CC(=O)C[CH]1CCCC[NH2+]1 JEIZLWNUBXHADF-UHFFFAOYSA-O HMDB30325 7952 InChI=1S/C8H15NO/c1-7(10)6-8-4-2-3-5-9-8/h8-9H,2-6H2,1H3/p+1 C06182 cpd03693 MNXM30252 Anapheline Anapheline C13H24N2O 224 ModelSEED 0 1 0 null 0 22.32 2.29925 2:17.53 13:9.46;4:10.06;9:-8.63 null null null O=C(C[C@@H]1CCCC[NH2+]1)C[C@@H]1CCCC[NH2+]1 JFMCQBGTUJUOAB-RYUDHWBXSA-P 2702 InChI=1S/C13H24N2O/c16-13(9-11-5-1-3-7-14-11)10-12-6-2-4-8-15-12/h11-12,14-15H,1-10H2/p+2/t11-,12-/m0/s1 C06183 cpd03694 MNXM7573 N-Methylpelletierine N-Methylpelletierine C9H17NO 155 ModelSEED 0 1 0 null 0 5.58 1.22111 4:18.52 11:-7.91;2:8.41 null null null CC(=O)C[CH]1CCCC[NH+]1C TYHJMEIBGDDCPA-UHFFFAOYSA-O HMDB30326 7321 InChI=1S/C9H17NO/c1-8(11)7-9-5-3-4-6-10(9)2/h9H,3-7H2,1-2H3/p+1 C06184 cpd03695 MNXM82194 Slaframine Slaframine C12H20N2O3 240 ModelSEED 0 1 0 null 0 -74.22 2.0428 11:15.67 15:-7.33;1:7.33;11:-1.25 null null null CC(=O)O[C@H]1CC[NH+]2[CH]1CC[C@@H](C2)[NH3+] YYIUHLPAZILPSG-SMILAEQMSA-P 9173 InChI=1S/C10H18N2O2/c1-7(13)14-10-4-5-12-6-8(11)2-3-9(10)12/h8-10H,2-6,11H2,1H3/p+2/t8-,9?,10-/m0/s1 C06185 cpd03696 MNXM2683 arbt Ursin C12H16O7 272 ModelSEED 0 1 0 null 0 -207.86 1.80709 15:15.2;14:13.53;19:9.82;7:12.65;11:14.6 7:-3.74;19:-5.9;11:-3.51;14:-3.49;2:-4.11;15:-2.9 null null null OC[C@H]1O[C@@H](Oc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O BJRNKVDFDLYUGJ-RMPHRYRLSA-N HMDB29943 18305;14417;2806 InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1 C06186 arbt HYDROQUINONE-O-BETA-D-GLUCOPYRANOSIDE cpd03697 MNXM2806 arbt6p Arbutin-6P C12H15O10P 351 ModelSEED -2 1 0 null 0 -420.36 1.77425 4:6.77;23:9.82;11:13.56;16:12.65;3:1.78;14:14.93 16:-3.74;23:-5.9;14:-3.51;15:-8.35;11:-3.49;9:-4.11 null null null O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COP(=O)([O-])[O-])Oc1ccc(cc1)O FBHYCDOVYMVLEN-RMPHRYRLSA-L 2807;60929 InChI=1S/C12H17O10P/c13-6-1-3-7(4-2-6)21-12-11(16)10(15)9(14)8(22-12)5-20-23(17,18)19/h1-4,8-16H,5H2,(H2,17,18,19)/p-2/t8-,9-,10+,11-,12-/m1/s1 C06187 arbt6p CPD-1162 cpd03698 MNXM3356 salc6p Salicin-6P C13H17O10P 365 ModelSEED -2 1 0 null 0 -418.74 1.78076 23:6.77;13:15.13;14:13.53;21:14.52;8:12.65;22:1.78 8:-3.74;13:-3.51;14:-3.49;21:-2.94;3:-8.52;2:-4.11 null null null OCc1ccccc1O[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H]([C@@H]([C@H]1O)O)O FSJKOMDYZYBBLV-UJPOAAIJSA-L 64794;9003 InChI=1S/C13H19O10P/c14-5-7-3-1-2-4-8(7)22-13-12(17)11(16)10(15)9(23-13)6-21-24(18,19)20/h1-4,9-17H,5-6H2,(H2,18,19,20)/p-2/t9-,10-,11+,12-,13-/m1/s1 C06188 salcn6p CPD-1181 cpd03699 MNXM47994 cdpg cDPG C3H3O9P2 245 ModelSEED -3 1 0 null 0 -491.68 2.14406 13:2.48;10:1.74;7:3.55 null null null [O-]C(=O)[CH]1COP(=O)(OP(=O)(O1)[O-])[O-] PZJOIILIPTVGFU-UWTATZPHSA-K 28699;23442;3989;79081 InChI=1S/C3H6O9P2/c4-3(5)2-1-10-13(6,7)12-14(8,9)11-2/h2H,1H2,(H,4,5)(H,6,7)(H,8,9)/p-3/t2-/m1/s1 C06189 cdpg cpd03700 MNXM8254 ADP-mannose ADP-mannose C16H23N5O15P2 587 ModelSEED -2 1 0 null 0 -622.63 3.92265 36:14.24;22:2.46;26:1.68;14:13.18;33:12.56 33:-3.74;36:-3.51;14:-3.66;9:-3.48;15:3.94;6:-9.18 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)[O-])[O-])[C@H]([C@H]([C@@H]1O)O)O WFPZSXYXPSUOPY-RYRBFGMPSA-L HMDB06369 28845;20848;2350 InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/p-2/t5-,6-,8-,9-,10+,11-,12+,15-,16-/m1/s1 C06192 ADP-MANNOSE cpd03701 MNXM2183 3gmp Gp C10H12N5O8P 362 ModelSEED -2 1 0 null 0 -308.3 2.74042 21:14.78;11:13.04;17:10.16;23:6.72;22:1.69 9:2.89;19:-8.29;11:-3.67;17:-4.25;21:-2.9;8:-1.14 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1nc(N)[nH]c2=O ZDPUTNZENXVHJC-UUOKFMHZSA-L 28072;24447;39948;42888;5567;60732 InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-5(17)6(3(1-16)22-9)23-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/p-2/t3-,5-,6-,9-/m1/s1 C06193 3gmp CPD-3708 cpd03702 MNXM3149 23cgmp 2',3'-Cyclic GMP C10H11N5O7P 344 ModelSEED -1 1 0 null 0 -243.88 3.55825 21:10.16;20:14.77;16:1.73 14:2.9;4:-4.49;13:-1.06;21:-4.25;20:-2.9;23:-8.34 null null null OC[C@H]1O[C@H]([C@H]2[C@@H]1OP(=O)(O2)[O-])n1cnc2c1nc(N)[nH]c2=O UASRYODFRYWBRC-UUOKFMHZSA-M 28181;19214;825;60837 InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/p-1/t3-,5-,6-,9-/m1/s1 C06194 23cgmp CPD-3709 cpd03703 MNXM97243 Imidazolone Imidazolone C3H3N2O 83 ModelSEED -1 1 0 null 0 10000000 0.981547 2:5.89 3:0.45 null null null [O-]c1c[nH+]c[nH]1 CAAMSDWKXXPUJR-UHFFFAOYSA-O InChI=1S/C3H4N2O/c6-3-1-4-2-5-3/h2H,1H2,(H,4,5,6)/p+1 cpd03704 MNXM1922 dimp dIMP C10H11N4O7P 331 ModelSEED -2 1 0 null 0 -273.74 2.68582 21:6.77;14:8.94;17:14.21;20:1.76 17:-3.15;14:-5.14;7:-4.45;9:3.05;6:-2.98 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])n1cnc2c1nc[nH]c2=O PHNGFPPXDJJADG-RRKCRQDMSA-L HMDB06555 109330;2509805 28806;19250;41998;43315;43377;43384;43389;44500;837;61194 InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/p-2/t5-,6+,7+/m0/s1 C06196 dimp DIMP cpd03705 MNXM3683 ApppA ApppA C20H24N10O16P3 753 ModelSEED -3 1 0 null 0 -657.7 6.07905 30:2.96;22:1.91;26:0.85 48:3.7;15:4.25;9:-3.78;6:-9.18;45:-3.18 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N QCICUPZZLIQAPA-XPWFQUROSA-K 27775;12728;21997;7874;58529 InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/p-3/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C06197 apppa ADENOSINE5TRIPHOSPHO5ADENOSINE cpd03706 MNXM94002 UppppU UppppU C18H22N4O23P4 786 ModelSEED -4 1 0 null 0 -1145.54 3.79628 20:2.34;10:9.1;45:9.7;28:1.03;24:0.54;32:3.23 42:-3.6;9:-3.6;45:-5.7;10:-5.7 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[O-])[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O NMLMACJWHPHKGR-NCOIDOBVSA-I InChI=1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30)/p-5/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1 cpd03707 MNXM11832 Hordenine Hordenine C10H16NO 166 ModelSEED 1 1 0 null 0 3.56 1.47568 10:10.31 10:-5.45;9:9.19 null null null Oc1ccc(cc1)CC[NH+](C)C KUBCEEMXQZUPDQ-UHFFFAOYSA-O HMDB04366 5764 InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3/p+1 C06199 C06199 cpd03708 MNXM722757 2,4-Dihydroxyhept-2-enedioate 2,4-Dihydroxyhept-2-enedioate C7H8O6 188 ModelSEED -2 1 0 null 0 -213.93 0.662142 5:15.12;12:4.17;9:3.3;7:11.41 7:-6.33;5:-2.88 null null null O[CH](CC(=O)C(=O)[O-])CCC(=O)[O-] APNIDHDQYISZAE-HYXAFXHYSA-L 58936;73089;915 InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h3-4,8-9H,1-2H2,(H,10,11)(H,12,13)/p-2/b5-3- C06201 24dhhed CPD-15125 cpd03709 MNXM1593 SALICYLALDEHYDE Salicylaldehyde C7H6O2 122 ModelSEED 0 1 0 null 0 -39.83 0.902703 6:8.2 8:-7.28;6:-6.19 null null null O=Cc1ccccc1O SMQUZDBALVYZAC-UHFFFAOYSA-N HMDB34170 16008;15060;26593;49777;9005 InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H C06202 SALICYLALDEHYDE cpd03710 MNXM2044 trans-O-Hydroxybenzylidenepyruvate trans-O-Hydroxybenzylidenepyruvate C10H7O4 191 ModelSEED -1 1 0 null 0 -97.69 1.1296 13:2.93;6:8.87 6:-6.44 null null null [O-]C(=O)C(=O)/C=C/c1ccccc1O HMXOGGUFCBUALL-AATRIKPKSA-M 59353;59354 InChI=1S/C10H8O4/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14/h1-6,11H,(H,13,14)/p-1/b6-5+ C06203 CPDN-385 cpd03711 MNXM2181 2-Hydroxychromene-2-carboxylate 2-Hydroxychromene-2-carboxylate C10H7O4 191 ModelSEED -1 1 0 null 0 -108.67 1.82581 8:2.85;5:10.68 5:-5.24;2:-7.48 null null null [O-]C(=O)C1(O)C=Cc2c(O1)cccc2 LGYIZQLNYONEFJ-UHFFFAOYSA-M 28992;1150;19632;59351;59350 InChI=1S/C10H8O4/c11-9(12)10(13)6-5-7-3-1-2-4-8(7)14-10/h1-6,13H,(H,11,12)/p-1 C06204 CPDN-384 cpd03712 MNXM114239 1,2-Dihydronaphthalene-1,2-diol 1,2-Dihydronaphthalene-1,2-diol C10H10O2 162 ModelSEED 0 1 0 null 0 -27.96 1.60172 8:13.34;12:14.78 8:-3.46;12:-3.29 null null null O[CH]1C=Cc2c([CH]1O)cccc2 QPUHWUSUBHNZCG-UHFFFAOYSA-N HMDB60335 28516;18888;501 InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H C06205 dhnpthld cpd03713 MNXM43631 Benzoyl phosphate Benzoyl phosphate C7H6O5P 201 ModelSEED -1 1 0 null 0 -267.95 0.846635 11:0.67;12:5.71 6:-7.24 null null null O=C(c1ccccc1)OP(=O)([O-])[O-] SYLLWWIXOMLOPY-UHFFFAOYSA-L HMDB60440 3038 InChI=1S/C7H7O5P/c8-7(12-13(9,10)11)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11)/p-2 C06206 cpd03714 MNXM9398 2,6-Dihydroxyphenylacetate 2,6-Dihydroxyphenylacetate C8H7O4 167 ModelSEED -1 1 0 null 0 -128.84 1.07086 6:8.76;11:3.59;8:10.83 8:-6.07;6:-6.07 null null null [O-]C(=O)Cc1c(O)cccc1O CROCAQYJJNCZQH-UHFFFAOYSA-M 28440;19400;952 InChI=1S/C8H8O4/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1 C06207 cpd03715 MNXM3948 cchoxod 2-Hydroxy-6-oxo-hept-2,4-dienoate C7H7O4 155 ModelSEED -1 1 0 null 0 -110.47 1.07738 7:3.68;5:11.8 5:-6.07;11:-5.32 null null null CC(=O)/C=C\CC(=O)C(=O)[O-] HVZGWILTESYJSP-MGLVMYNNSA-M 1132 InChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/p-1/b3-2-,6-4+ C06210 cchoxod 2H6OH2-4DIENOATE cpd03716 MNXM6350 N-Methylserotonin N-Methylserotonin C11H15N2O 191 ModelSEED 1 1 0 null 0 23.71 1.60086 12:9.45;5:18.22 3:0.6;12:-5.51;13:10.44 null null null C[NH2+]CCc1c[nH]c2c1cc(O)cc2 ASUSBMNYRHGZIG-UHFFFAOYSA-O HMDB04369 48294;32707;7325 InChI=1S/C11H14N2O/c1-12-5-4-8-7-13-11-3-2-9(14)6-10(8)11/h2-3,6-7,12-14H,4-5H2,1H3/p+1 C06212 cpd03717 MNXM12404 N-Methyltryptamine N-Methyltryptamine C11H15N2 175 ModelSEED 1 1 0 null 0 63.19 1.60936 5:17.17 12:10.31;3:-4.3 null null null C[NH2+]CCc1c[nH]c2c1cccc2 NCIKQJBVUNUXLW-UHFFFAOYSA-O HMDB04370 28136;21774;7326 InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3/p+1 C06213 cpd03718 MNXM163774 Celloheptaose Celloheptaose C42H72O36 1152 ModelSEED 0 1 0 null 0 -1169.16 10.573 56:13.2;78:11.49;40:12.95;34:12.72;18:12.47;14:12.14 34:-3.74;18:-3.74;56:-3.74;62:-3.74;14:-3.74;77:-3.73 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O BNABBHGYYMZMOA-IIXPINMKSA-N 3524 InChI=1S/C42H72O36/c43-1-8-15(50)16(51)24(59)37(67-8)74-31-10(3-45)69-39(26(61)18(31)53)76-33-12(5-47)71-41(28(63)20(33)55)78-35-14(7-49)72-42(29(64)22(35)57)77-34-13(6-48)70-40(27(62)21(34)56)75-32-11(4-46)68-38(25(60)19(32)54)73-30-9(2-44)66-36(65)23(58)17(30)52/h8-65H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+/m1/s1 C06216 cpd03719 MNXM46033 Cellohexaose Cellohexaose C36H62O31 990 ModelSEED 0 1 0 null 0 -1010.68 9.05923 18:12.53;56:13.37;59:11.51;14:12.19;34:13.08;40:12.81 18:-3.74;34:-3.74;62:-3.74;14:-3.74;56:-3.73;9:-3.52 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O OCIBBXPLUVYKCH-FYTDUCIRSA-N 49533;3525 InChI=1S/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+,35+,36+/m1/s1 C06217 CPD-13238 cpd03720 MNXM43991 Cellopentaose Cellopentaose C30H52O26 828 ModelSEED 0 1 0 null 0 -852.2 7.54615 56:11.52;9:13.65;14:12.24;55:13.25;34:12.92;18:12.61 34:-3.74;40:-3.74;14:-3.74;55:-3.73;30:-3.52;9:-3.52 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O FTNIPWXXIGNQQF-FFFJRYSISA-N 49536;62976 InChI=1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27+,28+,29+,30+/m1/s1 C06218 CPD-13237 cpd03721 MNXM5664 Cellotriose Cellotriose C18H32O16 504 ModelSEED 0 1 0 null 0 -535.24 4.52507 25:13.23;33:14.13;30:13.64;18:12.83;14:12.38;34:11.55 18:-3.74;33:-3.73;22:-3.51;25:-3.49;30:-3.52;9:-3.52 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[CH]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O FYGDTMLNYKFZSV-ZWSAEMDYSA-N 3528 InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17+,18+/m1/s1 C06219 CELLOTRIOSE cpd03722 MNXM12925 Sedoheptulose 1-phosphate Sedoheptulose 1-phosphate C7H14O10P 289 ModelSEED -1 1 0 null 0 -466.34 0.92734 9:13.98;8:13.27;17:6.73;6:12.45;4:14.6;16:1.73 6:-3.82;8:-3.49;14:-2.9;12:-3.36;4:-3.52 null null null OC[C@H]([C@H]([C@H]([C@@H](C(=O)COP(=O)([O-])[O-])O)O)O)O JPTRNFAYXMBCLJ-SHUUEZRQSA-L HMDB60509 9082 InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h3,5-9,11-13H,1-2H2,(H2,14,15,16)/p-2/t3-,5-,6-,7-/m1/s1 C06222 cpd03723 MNXM9958 3,4-Dihydroxystyrene 3,4-Dihydroxystyrene C8H8O2 136 ModelSEED 0 1 0 null 0 -32.51 1.20755 8:12.53;7:8.7 8:-6.27;7:-6.3 null null null C=Cc1ccc(c(c1)O)O FBTSUTGMWBDAAC-UHFFFAOYSA-N 1390 InChI=1S/C8H8O2/c1-2-6-3-4-7(9)8(10)5-6/h2-5,9-10H,1H2 C06224 cpd03724 MNXM2825 ferrich Ferrichrome C27H42FeN9O12 743 ModelSEED 0 1 0 null 0 10000000 10000000 37:12.53;34:12.94;30:13.28;43:13.63;31:14.05 43:-4.05;37:-4.12;8:6.59;10:3.49;30:-4.39;9:5.04 null null null O=C1NCC(=O)NCC(=O)N[C@H]2CCCN(O[Fe]3ON(CCC[C@@H](C(=O)NC1)NC(=O)[C@H](CCCN(O3)C(=O)C)NC2=O)C(=O)C)C(=O)C GGUNGDGGXMHBMJ-OCIDDWSYSA-N 5019 InChI=1S/C27H42N9O12.Fe/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39;/h19-21H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44);/q-3;+3/t19-,20-,21-;/m0./s1 C06228 fecrm CPD0-2241 cpd03725 MNXM146388 fe3dcit Fe(III)dicitrate C12H10FeO14 446 ModelSEED 0 1 0 null 0 10000000 10000000 25:12.84;17:11.8;23:12.45;21:12.13;19:11.38;15:10.9 27:-3.58;26:-3.58;25:-4;21:-4;23:-4;19:-4 null null null [O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[Fe] InChI=1S/C12H16O14.Fe/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;;+3 C06229 fe3dcit cpd03726 MNXM90263 feenter Fe-enterochlin C30H27FeN3O15 725 ModelSEED 0 1 0 null 0 10000000 10000000 45:11.49;33:14.16;48:11.96;29:13.25;31:13.7;49:12.41 45:-4.12;48:-4.12;33:-3.83;31:-3.83;29:-3.83;44:-3.53 null null null O=C(c1cccc(c1O)O)N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)NC(=O)c1cccc(c1O)O)NC(=O)c1cccc(c1O)O.[Fe] NGILTSZTOFYVBF-UVJOBNTFSA-N InChI=1S/C30H27N3O15.Fe/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38;/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42);/q;+3/t16-,17-,18-;/m0./s1 cpd03727 MNXM2227 ectoine Ectoine C6H10N2O2 142 ModelSEED 0 1 0 null 0 -53.3 1.34557 7:2.75 2:10.53 null null null [O-]C(=O)[C@@H]1CCNC(=[NH+]1)C WQXNXVUDBPYKBA-YFKPBYRVSA-N 27592;23898;4756;49406;58515;63475 InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 C06231 ectoine ECTOINE cpd03728 MNXM37623 4-Methyl-L-glutamate 4-Methyl-L-glutamate C6H10NO4 160 ModelSEED -1 1 0 null 0 -164.32 0.448248 10:2.01;5:4.35 9:9.53 null null null [O-]C(=O)[CH](C[C@@H](C(=O)[O-])[NH3+])C KRKRAOXTGDJWNI-BKLSDQPFSA-M 1893;20440 InChI=1S/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1/t3?,4-/m0/s1 C06234 cpd03729 MNXM8270 Alkylphosphonate Alkylphosphonate HO4PR 97 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 60983;2591 Alkylphosphonates cpd03730 MNXM18866 L-Arabinose 1-phosphate L-Arabinose 1-phosphate C5H10O8P 229 ModelSEED -1 1 0 null 0 -392.56 1.33764 4:6.52;14:13.75;3:1.48;10:12.7;13:15.02 10:-3.74;13:-3.51;14:-3.37;8:-3.93 null null null O[C@H]1CO[CH]([C@@H]([C@H]1O)O)OP(=O)([O-])[O-] ILXHFXFPPZGENN-HWQSCIPKSA-L 35423;21233;6183 InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4+,5?/m0/s1 C06238 cpd03731 MNXM41343 alpha-L-Arabinose 1-phosphate alpha-L-Arabinose 1-phosphate C5H10O8P 229 ModelSEED -1 1 0 null 0 -392.56 1.33764 4:6.52;14:13.75;3:1.48;10:12.7;13:15.02 10:-3.74;13:-3.51;14:-3.37;8:-3.93 null null null O[C@H]1CO[C@H]([C@@H]([C@H]1O)O)OP(=O)([O-])[O-] ILXHFXFPPZGENN-KLVWXMOXSA-L 28226;10289;22420 InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4+,5-/m0/s1 C06239 CPD-11650 cpd03732 MNXM97052 uacmamu UDP-N-acetyl-D-mannosaminouronate C17H22N3O18P2 618 ModelSEED -3 1 0 null 0 -800.12 3.2124 39:3.43;10:9.4;24:1.68;36:13.43;9:12.83;20:2.43 9:-3.6;14:-3.51;33:-3.39;10:-5.7;36:-3.53 null null null CC(=O)N[C@@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O)C(=O)[O-])OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-] DZOGQXKQLXAPND-XHUKORKBSA-K 28581;22117;9825;58578;70731;70738 InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-3/t6-,8+,9-,10-,11+,12-,13+,14-,16-/m1/s1 C06240 uacmamu UDP-MANNACA cpd03733 MNXM3315 N-Acetylneuraminate 9-phosphate N-Acetylneuraminate 9-phosphate C11H18NO12P 387 ModelSEED -2 1 0 null 0 -538.9 1.51476 19:3.01;9:13.23;24:6.88;14:11.19;16:14.27;23:1.75 6:-3.28;11:-3.02;9:-3.49;16:-3.37;14:-5.02 null null null CC(=O)N[C@@H]1[C@@H](O)CC(O[C@H]1[C@@H]([C@@H](COP(=O)([O-])[O-])O)O)(O)C(=O)[O-] SQMNIXJSBCSNCI-LUWBGTNYSA-K HMDB04381;HMDB06268 4085390 27438;21618;7215 InChI=1S/C11H20NO12P/c1-4(13)12-7-5(14)2-11(19,10(17)18)24-9(7)8(16)6(15)3-23-25(20,21)22/h5-9,14-16,19H,2-3H2,1H3,(H,12,13)(H,17,18)(H2,20,21,22)/p-3/t5-,6+,7+,8+,9+,11?/m0/s1 C06241 cpd03734 MNXM4428 ad Acetamide C2H5NO 59 ModelSEED 0 1 0 null 0 -44.31 0.524353 3:16.75 3:-0.97 null null null CC(=O)N DLFVBJFMPXGRIB-UHFFFAOYSA-N HMDB31645 27856;22159;2385;40563;49028 InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4) C06244 ad ACETAMIDE cpd03735 MNXM48599 D-Ribose 1-diphosphate D-Ribose 1-diphosphate C5H10O10P2 292 ModelSEED -2 1 0 null 0 -562.28 1.1857 9:1.63;15:2.4;12:14.09;16:7.12;14:14.94 12:-3.15;3:-4.03;14:-2.9 null null null OC[C@H]1O[CH](C[C@@H]1O)OP(=O)(OP(=O)(O)[O-])[O-] IFCVBEAOTXDWNE-SOOFDHNKSA-K 4235 InChI=1S/C5H12O11P2/c6-1-2-3(7)4(8)5(14-2)15-18(12,13)16-17(9,10)11/h2-8H,1H2,(H,12,13)(H2,9,10,11)/p-3/t2-,3-,4-,5?/m1/s1 C06248 cpd03736 MNXM1870 kdo2lipid4L Lauroyl-KDO2-lipid IV(A) C96H170N2O38P2 2022 ModelSEED -6 1 0 null 0 -1432.67 7.73504 22:6.95;72:6.32;71:1.26;45:2.55;21:1.84;88:3.14 39:-3.49;64:-3.48 null null null CCCCCCCCCCCC(=O)O[C@@H](CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]2O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O[C@@H]([C@H]([C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)O)OP(=O)([O-])[O-])CO[C@@]1(C[C@@H](O[C@@]2(C[C@@H](O)[C@H]([C@H](O2)[C@@H](CO)O)O)C(=O)[O-])[C@H]([C@H](O1)[C@@H](CO)O)O)C(=O)[O-])CCCCCCCCCCC JVUUYJGQIVCMIU-ZODGSCPMSA-H 27422;25015;61554;6393;61524 InChI=1S/C96H176N2O38P2/c1-6-11-16-21-26-31-36-41-46-51-66(101)56-76(107)97-81-89(130-79(110)57-67(102)52-47-42-37-32-27-22-17-12-7-2)85(114)74(128-92(81)136-138(122,123)124)64-125-91-82(98-77(108)59-69(54-49-44-39-34-29-24-19-14-9-4)127-78(109)55-50-45-40-35-30-25-20-15-10-5)90(131-80(111)58-68(103)53-48-43-38-33-28-23-18-13-8-3)88(135-137(119,120)121)75(129-91)65-126-95(93(115)116)61-73(84(113)87(133-95)72(106)63-100)132-96(94(117)118)60-70(104)83(112)86(134-96)71(105)62-99/h66-75,81-92,99-106,112-114H,6-65H2,1-5H3,(H,97,107)(H,98,108)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/p-6/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1 C06251 kdo2lipid4L cpd03737 MNXM4302 2-Oxovalerate 2-Oxovalerate C5H7O3 115 ModelSEED -1 1 0 null 0 -109.45 0.347745 6:3.38 4:-9.66 null null null [O-]C(=O)C(=O)CCC KDVFRMMRZOCFLS-UHFFFAOYSA-M HMDB01865 28644;1257;19753;33033;1262;19754 InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1 C06255 CPD-3618 cpd03738 MNXM2454 dxyl 1-Deoxy-D-xylulose C5H10O4 134 ModelSEED 0 1 0 null 0 -144.72 1.18 7:11.52;4:13.28;9:14.64 4:-3.82;9:-3.39;5:-3.98;7:-4.31 null null null OC[C@H]([C@@H](C(=O)C)O)O IGUZJYCAXLYZEE-RFZPGFLSSA-N HMDB01292 28354;19038;621 InChI=1S/C5H10O4/c1-3(7)5(9)4(8)2-6/h4-6,8-9H,2H2,1H3/t4-,5-/m1/s1 C06257 dxyl CPD-1093 cpd03739 MNXM588682 Paragloboside (beta 1->3) Paragloboside (beta 1->3) C45H79N2O23R 1016 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C\[CH]([CH](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O)O C06272 cpd03740 MNXM1543 Paragloboside (beta 1->4) Paragloboside (beta 1->4) C45H79N2O23R 1016 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C\[CH]([CH](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O 17006;10390;12367;12942;22788;12364;21176;22789;27885;5245;62870 C04922;C06273 gal14acglcgalgluside_cho Neolactotetraosylceramides cpd03741 MNXM41555 NeuGc-alpha2->8NeuGc2->3LacCer NeuGc-alpha2->8NeuGc2->3LacCer C53H88N3O31R 1263 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@H](O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)CO)C(=O)[O-])CO)O)NC(=O)CO)C(=O)[O-])O)O 27829;21920;7538 C06297 cpd03742 MNXM41548 NeuAc-alpha2->8NeuAc-alpha2->8NeuAc2->3LacCer NeuAc-alpha2->8NeuAc-alpha2->8NeuAc2->3LacCer C64H104N4O37R 1521 ModelSEED -3 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@H](O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@H](O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-])CO)O)NC(=O)C)C(=O)[O-])CO)O)NC(=O)C)C(=O)[O-])O)O 28541;21917;5233;7535;78438 C06299 cpd03743 MNXM41556 NeuGc-alpha2->8NeuGc-alpha2->8NeuGc2->3LacCer NeuGc-alpha2->8NeuGc-alpha2->8NeuGc2->3LacCer C64H104N4O40R 1569 ModelSEED -3 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@H](O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@H](O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)CO)C(=O)[O-])CO)O)NC(=O)CO)C(=O)[O-])CO)O)NC(=O)CO)C(=O)[O-])O)O 28154;21919;7537 C06300 cpd03744 MNXM44105 GalNAc-beta1->4(NeuGc-alpha2->8NeuGc2->3)LacCer GalNAc-beta1->4(NeuGc-alpha2->8NeuGc2->3)LacCer C61H101N4O36R 1466 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@H](O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)CO)C(=O)[O-])CO)O)NC(=O)CO)C(=O)[O-])O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)O 27703;21179;5248 C06302 cpd03745 MNXM5358 (+)-Camphene (+)-Camphene C10H16 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C1[C@@H]2CC[C@H](C1(C)C)C2 CRPUJAZIXJMDBK-DTWKUNHWSA-N 20 InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1 C06304 CPD-8767 cpd03746 MNXM8362 Camphene Camphene C10H16 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C1[CH]2CC[CH](C1(C)C)C2 CRPUJAZIXJMDBK-UHFFFAOYSA-N HMDB59839 3830 InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3 C06076 cpd03747 MNXM4157 (+)-alpha-Pinene (+)-alpha-Pinene C10H16 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CC[C@H]2C[C@@H]1C2(C)C GRWFGVWFFZKLTI-RKDXNWHRSA-N HMDB06525;HMDB35658 28261;18437;46034;52;28660;127;18475;36740;10326;22467 InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1 C06306;C06308;C09880 CPD-4892;CPD-8754 cpd03748 MNXM3394 beta-Pinene beta-Pinene C10H16 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C1CC[C@@H]2C[C@H]1C2(C)C WTARULDDTDQWMU-IUCAKERBSA-N HMDB36559;HMDB36560 28359;130;18476;50025;10438;22853 InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1 C06307;C09882 CPD-3221;CPD-4891 cpd03749 MNXM4157 alpha-Pinene alpha-Pinene C10H16 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CC[C@@H]2C[C@H]1C2(C)C GRWFGVWFFZKLTI-RKDXNWHRSA-N HMDB06525;HMDB35658 28261;18437;46034;52;28660;127;18475;36740;10326;22467 InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1 C06306;C06308;C09880 CPD-4892;CPD-8754 cpd03750 MNXM4616 22-Hopanol 22-Hopanol C30H52O 428 ModelSEED 0 1 0 null 0 -21.75 12.8481 31:19.48 31:-0.84 null null null C[C@]12CC[C@@H]([C@@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C(O)(C)C PNJBOAVCVAVRGR-UDCAXGDQSA-N 36484;14411;4649 InChI=1S/C30H52O/c1-25(2)15-9-16-28(6)22(25)14-19-30(8)24(28)11-10-23-27(5)17-12-20(26(3,4)31)21(27)13-18-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21-,22-,23+,24+,27-,28-,29+,30+/m0/s1 C06309 dpterol HOPAN-22-OL cpd03751 MNXM4615 Diploptene Diploptene C30H50 410 ModelSEED 0 1 0 null 0 42.53 12.876 null null null CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C HHXYJYBYNZMZKX-PYQRSULMSA-N 4648 InChI=1S/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h21-25H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1 C06310 dptne HOP-2229-ENE cpd03752 MNXM1667 galt1p Galactitol 1-phosphate C6H13O9P 261 ModelSEED -2 1 0 null 0 -437.94 0.909703 15:6.77;6:14.47;12:15.2;4:12.93;8:13.7;14:1.78 6:-3.49;4:-3.49;8:-3.37;12:-2.9;10:-3.36 null null null OC[C@@H]([C@H]([C@H]([C@@H](COP(=O)([O-])[O-])O)O)O)O GACTWZZMVMUKNG-DPYQTVNSSA-L 28663;14287;24140;5252;60083 InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6-/m1/s1 C06311 galt1p GALACTITOL-1-PHOSPHATE cpd03753 MNXM4030 L-Tagatose 6-phosphate L-Tagatose 6-phosphate C6H12O9P 259 ModelSEED -1 1 0 null 0 -431.67 1.3115 15:6.77;13:14.87;10:10.75;11:13.08;14:1.78;7:14.22 2:-4.24;13:-3.34;10:-4.65;11:-3.85;7:-3.52 null null null OCC1(O)O[C@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-] BGWGXPAPYGQALX-JMSAOHGTSA-L 13173;58926;6307 InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5+,6?/m0/s1 C06312 L-TAGATOSE-6-PHOSPHATE cpd03754 MNXM723044 Biopterin Biopterin C9H11N5O3 237 ModelSEED 0 1 0 null 0 -39.87 2.8199 17:15.21;10:9.99;15:12.83 5:-6.98;12:-8.65;4:-0.15;10:-4.41;17:-3.07;15:-3.77 null null null C[CH]([CH](c1cnc2c(n1)c(=O)[nH]c(n2)N)O)O LHQIJBMDNUYRAM-UHFFFAOYSA-O InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/p+1 cpd03755 MNXM12129 LXA4 LXA4 C20H31O5 351 ModelSEED -1 1 0 null 0 -96.73 2.4665 21:17.8;6:15.21;4:13.8;14:4.48 6:-3.1;4:-3.26;21:-1.58 null null null CCCCC[C@@H](/C=C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)[O-])O)O)O IXAQOQZEOGMIQS-SSQFXEBMSA-M HMDB04385 2161759 6498;67026 InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1 C06314 C06314 CPD66-51 cpd03756 MNXM12130 LXB4 LXB4 C20H31O5 351 ModelSEED -1 1 0 null 0 -96.73 2.4665 24:4.65;6:15.21;4:13.8;20:17.87 20:-1.55;6:-3.1;4:-3.26 null null null CCCCC[C@@H]([C@@H](/C=C/C=C/C=C\C=C\[C@H](CCCC(=O)[O-])O)O)O UXVRTOKOJOMENI-WLPVFMORSA-M HMDB05082 6499;67031 InChI=1S/C20H32O5/c1-2-3-8-14-18(22)19(23)15-10-7-5-4-6-9-12-17(21)13-11-16-20(24)25/h4-7,9-10,12,15,17-19,21-23H,2-3,8,11,13-14,16H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,12-9+,15-10+/t17-,18+,19-/m1/s1 C06315 C06315 CPD66-56 cpd03757 MNXM17065 ertascb-D D-erythro-Ascorbate C5H5O5 145 ModelSEED -1 1 0 null 0 -158.49 1.48033 5:3.57;7:8.36;1:15.44;10:14.93 7:-7.58;5:-7.73;10:-2.91;8:-7.49 null null null null ertascb__D cpd03758 MNXM4130 Vanillyl alcohol Vanillyl alcohol C8H10O3 154 ModelSEED 0 1 0 null 0 -72.59 1.14576 11:15.06;7:9.92 11:-2.84;7:-5.1;4:-6.59 null null null COc1cc(CO)ccc1O ZENOXNGFMSCLLL-UHFFFAOYSA-N HMDB32012 18353;15303;1843;27279 InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3 C06317 VANILLYL-ALCOHOL cpd03759 MNXM1866 Terephthalate-1,2-cis-dihydrodiol Terephthalate-1,2-cis-dihydrodiol C8H6O6 198 ModelSEED -2 1 0 null 0 -206.48 1.21354 7:14.47;5:12.59;13:4.02;9:3.11 7:-3.46;5:-4.38 null null null [O-]C(=O)C1=C[C@@H]([C@@](C=C1)(O)C(=O)[O-])O UKFMEOHAOCKDOL-YLWLKBPMSA-L 15564;10828;10892;12796;18573;217;23295;29070;57412 InChI=1S/C8H8O6/c9-5-3-4(6(10)11)1-2-8(5,14)7(12)13/h1-3,5,9,14H,(H,10,11)(H,12,13)/p-2/t5-,8+/m0/s1 C06318 CPD-1943 cpd03760 MNXM1497 pre6b Precorrin 6B C44H49N4O16 889 ModelSEED -7 1 0 null 0 10000000 10000000 61:2.96;54:4;23:4.21;63:3.33;27:3.58;36:3.8 null null null [O-]C(=O)CC[C@@H]1/C/2=C/C3=NC(=C([C@]3(C)CC(=O)[O-])CCC(=O)[O-])C[C@]3(C)N=C(CC4=N[CH]([C@@]([C@@]1(C)CC(=O)[O-])(N2)C)[C@H](CC(=O)[O-])[C@@]4(C)CCC(=O)[O-])C(=C3CC(=O)[O-])CCC(=O)[O-] NWRSYSRVTYBWJV-WFECKALKSA-H 27858;14876;26226;8376;58532 InChI=1S/C44H56N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h16-17,23,25,39,47-48H,6-15,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/p-6/b26-16-,27-17-/t23-,25+,39-,40-,41+,42+,43+,44+/m1/s1 C06319 pre6b CPD-679 cpd03761 MNXM1496 pre6a Precorrin 6A C44H47N4O16 887 ModelSEED -7 1 0 null 0 10000000 10000000 61:2.94;63:3.56;23:3.98;36:3.78;54:4.19;27:3.31 null null null [O-]C(=O)CC[C@@H]1/C/2=C/C3=NC(=C([C@]3(C)CC(=O)[O-])CCC(=O)[O-])C[C@]3(C)N=C(CC4=NC(=C(CC(=O)[O-])[C@@]4(C)CCC(=O)[O-])[C@@]([C@@]1(C)CC(=O)[O-])(N2)C)C(=C3CC(=O)[O-])CCC(=O)[O-] SOHWQLUTRKYCGZ-YTMGQXKNSA-G 27513;14875;26225;8375;58513;77872 InChI=1S/C44H54N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/p-7/b27-17-/t23-,40-,41+,42+,43+,44+/m1/s1 C06320 pre6a CPD-675 cpd03762 MNXM1508 bencisdiol cis-1,2-dihydroxybenzoate C7H7O4 155 ModelSEED -1 1 0 null 0 -125.07 1.35942 7:14.47;5:12.59;9:3.55 5:-4.38;7:-3.45 null null null [O-]C(=O)[C@@]1(O)C=CC=C[C@@H]1O PUCYIVFXTPWJDD-CAHLUQPWSA-M 37888;60129 InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/p-1/t5-,7+/m0/s1 C06321 bz12diol CPD-290 cpd03763 MNXM1657 Cyclohexa-1,5-dienecarbonyl-CoA Cyclohexa-1,5-dienecarbonyl-CoA C28H39N7O17P3S 870 ModelSEED -3 1 0 null 0 -745.11 3.88662 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=C(NCCSC(=O)C1=CCCC=C1)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O IHXBZDHPKCDGKN-TYHXJLICSA-J 15520;14048;14049;22023;23460;8938;57374 InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4,6-7,14-15,17,20-22,26,37-38H,3,5,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,20-,21-,22+,26-/m1/s1 C06322 ch15deccoa CYCLOHEXA-15-DIENE-1-CARBONYL-COA cpd03764 MNXM4625 2-Benzazine 2-Benzazine C9H7N 129 ModelSEED 0 1 0 null 0 60.86 1.73527 10:5.26 null null null c1ccc2c(c1)cncc2 AWJUIBRHMBBTKR-UHFFFAOYSA-N HMDB34244 16092;14479;24920;43484;6051 InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H C06323 ISOQUINOLINE cpd03765 MNXM3625 1(2H)-Isoquinolinone 1(2H)-Isoquinolinone C9H7NO 145 ModelSEED 0 1 0 null 0 5.59 1.69185 9:12.78 9:0.19 null null null O=c1[nH]ccc2c1cccc2 VDBNYAPERZTOOF-UHFFFAOYSA-N 18350;14478;18848;471 InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11) C06324 ISOQUINOLIN-12H-ONE cpd03766 MNXM4797 Quinaldate Quinaldate C10H6NO2 172 ModelSEED -1 1 0 null 0 -20.55 1.6682 12:1.07 3:4.89 null null null [O-]C(=O)c1ccc2c(n1)cccc2 LOAUVZALPPNFOQ-UHFFFAOYSA-M HMDB00842 18386;1276;14999;19776;26488;45416;19775;241750 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)/p-1 C06325 QUINALDATE cpd03767 MNXM4169 (2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate (2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate C8H14NO4 188 ModelSEED -1 1 0 null 0 -154.15 1.01552 12:3.49;7:2.76 2:8.83 null null null [O-]C(=O)[C@@H]([NH2+][C@@H](C(=O)[O-])C)CCC AMDDRMIFTJHJGD-RITPCOANSA-M 15602;10865;18545;186;49259;58799 InChI=1S/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,6+/m1/s1 C06326 CPD-2022 cpd03768 MNXM4518 Chelirubine Chelirubine C21H16NO5 362 ModelSEED 1 1 0 null 0 -64.819 6.46128 27:-9.06;12:-6.29;25:-9.69;20:-7.57;21:-7 null null null COc1cc2OCOc2c2c1c1ccc3c(c1[n+](c2)C)cc1c(c3)OCO1 RNSBFHHWMMKJAM-UHFFFAOYSA-N 17031;13959;3587 InChI=1S/C21H16NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-8H,9-10H2,1-2H3/q+1 C06327 CPD-9893 cpd03769 MNXM5023 6-Chlorohydroxyquinol 6-Chlorohydroxyquinol C6H5ClO3 160 ModelSEED 0 1 0 null 0 -94.22 1.40326 6:8.08;10:10.68;4:13.09 10:-5.98;4:-6.48;6:-6.39 null null null Oc1cc(O)c(c(c1)Cl)O GVZRJQSQNLOFNR-UHFFFAOYSA-N 2177 InChI=1S/C6H5ClO3/c7-4-1-3(8)2-5(9)6(4)10/h1-2,8-10H C06328 6-CHQ cpd03770 MNXM34930 2-Chloromaleylacetate 2-Chloromaleylacetate C6H3ClO5 190 ModelSEED -2 1 0 null 0 -174.96 0.843609 9:3.56;11:2.01;2:18.85 4:-7.99 null null null [O-]C(=O)CC(=O)/C=C(\C(=O)[O-])/Cl QOHGUQUQCPIROQ-DAFODLJHSA-L HMDB60347 28489;1045;19509 InChI=1S/C6H5ClO5/c7-4(6(11)12)1-3(8)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)/p-2/b4-1+ C06329 2-CHLOROMALEYLACETATE cpd03771 MNXM2153 Quinoline-3,4-diol Quinoline-3,4-diol C9H7NO2 161 ModelSEED 0 1 0 null 0 -15.66 1.70647 8:14.69;12:8.69 8:-3.35;5:2.39;12:-5.83 null null null Oc1cnc2c(c1O)cccc2 BHTNYVRPYQQOMJ-UHFFFAOYSA-N 16569;11801;1514;28788;15005;26503;8728;57819 InChI=1S/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12) C06330;C11503 3-HYDROXY-1H-QUINOLIN-4-ONE;QUINOLIN-34-DIOL cpd03772 MNXM3169 2-Methylquinoline-3,4-diol 2-Methylquinoline-3,4-diol C10H9NO2 175 ModelSEED 0 1 0 null 0 -16.07 1.86904 8:13.89;12:10.16 12:-5.79;5:2.77;8:-3.35 null null null Oc1c(C)nc2c(c1O)cccc2 FSCXZVPPDJYLDD-UHFFFAOYSA-N 1215;29216;11802;1515;58616 InChI=1S/C10H9NO2/c1-6-9(12)10(13)7-4-2-3-5-8(7)11-6/h2-5,12H,1H3,(H,11,13) C06331;C11504 3-HYDROXY-2-METHYL-1H-QUINOLIN-4-ONE cpd03773 MNXM1939 acanth N-Acetylanthranilate C9H8NO3 178 ModelSEED -1 1 0 null 0 -86.88 1.10228 6:13.31;8:3.56 6:-1.37 null null null CC(=O)Nc1ccccc1C(=O)[O-] QSACCXVHEVWNMX-UHFFFAOYSA-M 16803;12465;21602;7194;36555;19414;32578 InChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)/p-1 C06332 acanth N-ACETYLANTHRANILATE cpd03774 MNXM3806 Orthanilic acid Orthanilic acid C6H6NO3S 172 ModelSEED -1 1 0 null 0 -88.0925 1.16951 6:16.89;8:-3.72 6:2.33 null null null Nc1ccccc1S(=O)(=O)[O-] ZMCHBSMFKQYNKA-UHFFFAOYSA-M 1015;15942;11520;19466 InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1 C06333 2-AMINOBENZENESULFONATE cpd03775 MNXM36330 Metanilic acid Metanilic acid C6H6NO3S 172 ModelSEED -1 1 0 null 0 -88.0925 1.16951 7:-3.51 11:3.27 null null null Nc1cccc(c1)S(=O)(=O)[O-] ZAJAQTYSTDTMCU-UHFFFAOYSA-M 19963;27764;1452 InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1 C06334 cpd03776 MNXM6105 Sulfanilic acid Sulfanilic acid C6H6NO3S 172 ModelSEED -1 1 0 null 0 -88.0925 1.16951 3:-3.39 11:2.92 null null null Nc1ccc(cc1)S(=O)(=O)[O-] HVBSAKJJOYLTQU-UHFFFAOYSA-M 20313;27500;1782 InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1 C06335 CPD-10427 cpd03777 MNXM2772 3-Sulfocatechol 3-Sulfocatechol C6H5O5S 189 ModelSEED -1 1 0 null 0 -171.113 1.29243 7:-2.75;12:9.4;6:13.65 6:-6.81;12:-6.37 null null null Oc1cccc(c1O)S(=O)(=O)[O-] VZYDKJOUEPFKMW-UHFFFAOYSA-M 27802;1666;33565;11426;20201 InChI=1S/C6H6O5S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1 C06336 3-SULFOCATECHOL cpd03778 MNXM2734 Terephthalate Terephthalate C8H4O4 164 ModelSEED -2 1 0 null 0 -135.68 0.997088 11:4.56;5:3.32 null null null [O-]C(=O)c1ccc(cc1)C(=O)[O-] KKEYFWRCBNTPAC-UHFFFAOYSA-L HMDB02428;HMDB61917 15702;26870;9452;30043;15211;26868;30801 InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2 C06337 TEREPHTHALATE cpd03779 MNXM1442 2-Quinolone 2-Quinolone C9H7NO 145 ModelSEED 0 1 0 null 0 22.6 1.65192 11:11.89 3:1.83;11:-6.56 null null null O=c1ccc2c([nH]1)cccc2 LISFMEBWQUVKPJ-UHFFFAOYSA-N 16365;15004;26502;8725;18289;15002;26500;44584;850 InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) C06338;C06415 QUINOLIN-2-OL;QUINOLIN-21H-ONE cpd03780 MNXM4380 2,5,6-Trihydroxy-5,6-dihydroquinoline 2,5,6-Trihydroxy-5,6-dihydroquinoline C9H9NO3 179 ModelSEED 0 1 0 null 0 -38.95 2.44251 12:14.78;13:11.19;8:13.3 13:-7.07;12:-3.3;5:1.71;8:-3.53 null null null O[CH]1C=Cc2c([CH]1O)ccc(=O)[nH]2 HPQLNKXDNOVXAK-UHFFFAOYSA-N 17244;11445;19365;924 InChI=1S/C9H9NO3/c11-7-3-2-6-5(9(7)13)1-4-8(12)10-6/h1-4,7,9,11,13H,(H,10,12) C06339 256-TRIHYDROXY-56-DIHYDROQUINOLINE cpd03781 MNXM610 26-Hydroxycholesterol 26-Hydroxycholesterol C27H46O2 402 ModelSEED 0 1 0 null 0 -20.66 6.90121 29:17.42;25:18.2 29:-1.9;25:-1.23 null null null OC[CH](CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)C FYHRJWMENCALJY-CCDZVGGQSA-N HMDB02103;HMDB62328 176617;193804;193846 17703;11665;1311;19816;76591 InChI=1S/C27H46O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t18?,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C15610 CPD-7287 cpd03782 MNXM966 7alpha,27-Dihydroxycholesterol 7alpha,27-Dihydroxycholesterol C27H46O3 418 ModelSEED 0 1 0 null 0 -60.5 6.85742 29:17.42;25:18.2;30:19.2 29:-1.95;30:-0.78;25:-1.37 null null null OC[CH](CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)C=C2[C@]1(C)CC[C@@H](C2)O)C)C RXMHNAKZMGJANZ-DTTSCKGMSA-N HMDB06281 192194 18431;12261;20798;2284 InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-25,28-30H,5-14,16H2,1-4H3/t17?,18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1 C06341 cpd03783 MNXM2863 Quinolin-2,8-diol Quinolin-2,8-diol C9H7NO2 161 ModelSEED 0 1 0 null 0 -16.88 1.65327 8:9.17;12:13.07 4:1.19;8:-5.16;12:-6.51 null null null O=c1ccc2c([nH]1)c(O)ccc2 ZXZKYYHTWHJHFT-UHFFFAOYSA-N 17715;15003;26501;8724;48988 InChI=1S/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12) C06342 CPD-15134;QUINOLIN-28-DIOL cpd03784 MNXM4798 Quinolin-4-ol Quinolin-4-ol C9H7NO 145 ModelSEED 0 1 0 null 0 22.6 1.65192 10:12.33 10:-2.54;3:1.98 null null null O=c1cc[nH]c2c1cccc2 PMZDQRJGMBOQBF-UHFFFAOYSA-N 15815;15006;26506;8726 InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11) C06343 QUINOLIN-4-OL cpd03785 MNXM36626 3-Methyl-quinolin-2,8-diol 3-Methyl-quinolin-2,8-diol C10H9NO2 175 ModelSEED 0 1 0 null 0 -17.29 1.69728 12:13.52;8:9.27 12:-6.48;8:-5.15;4:1.7 null null null O=c1[nH]c2c(O)cccc2cc1C GODHBZSNKYNBID-UHFFFAOYSA-N 1587;20138 InChI=1S/C10H9NO2/c1-6-5-7-3-2-4-8(12)9(7)11-10(6)13/h2-5,12H,1H3,(H,11,13) C06344 cpd03786 MNXM5528 3-Methyl-quinolin-2-ol 3-Methyl-quinolin-2-ol C10H9NO 159 ModelSEED 0 1 0 null 0 22.19 1.69597 12:12.33 5:2.3;12:-6.54 null null null O=c1[nH]c2ccccc2cc1C POYSUXIHCXBJPN-UHFFFAOYSA-N 1588;20114;20139 InChI=1S/C10H9NO/c1-7-6-8-4-2-3-5-9(8)11-10(7)12/h2-6H,1H3,(H,11,12) C06345 CPD-14743;CPD-963 cpd03787 MNXM1396 Norcoclaurine Norcoclaurine C16H17NO3 271 ModelSEED 0 1 0 null 0 -34.58 2.11932 20:10.3;13:12.62;16:8.41 13:-6.27;16:-6.29;20:-5.45;6:9.33 null null null Oc1ccc(cc1)C[CH]1[NH2+]CCc2c1cc(O)c(c2)O WZRCQWQRFZITDX-AWEZNQCLSA-O HMDB33103 17729;11069;18792;435;18418;11021;18714;361;58253;58482 InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/p+1/t14-/m0/s1 C06160;C06346 S-NORCOCLAURINE cpd03788 MNXM114578 (R)-Norcoclaurine (R)-Norcoclaurine C16H17NO3 271 ModelSEED 0 1 0 null 0 -34.58 2.11932 20:10.3;13:12.62;16:8.41 13:-6.27;16:-6.29;20:-5.45;6:9.33 null null null Oc1ccc(cc1)C[C@H]1[NH2+]CCc2c1cc(O)c(c2)O WZRCQWQRFZITDX-CQSZACIVSA-O 27751;18692;347 InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/p+1/t14-/m1/s1 C06347 R-NORCOCLAURINE cpd03789 MNXM1096 Coclaurine Coclaurine C17H19NO3 285 ModelSEED 0 1 0 null 0 -19.93 2.14254 13:9.92;21:10.51 6:8.91;16:-6.87;13:-5.08;21:-5.45 null null null COc1cc2CC[NH2+][CH](c2cc1O)Cc1ccc(cc1)O LVVKXRQZSRUVPY-HNNXBMFYSA-O 15950;11062;416;18417;11020;18713;360;57581;58481 InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1/t15-/m0/s1 C06161;C06348 S-COCLAURINE cpd03790 MNXM114577 Machiline Machiline C17H19NO3 285 ModelSEED 0 1 0 null 0 -19.93 2.14254 13:9.92;21:10.51 6:8.91;16:-6.87;13:-5.08;21:-5.45 null null null COc1cc2CC[NH2+][C@@H](c2cc1O)Cc1ccc(cc1)O LVVKXRQZSRUVPY-OAHLLOKOSA-O 27482;18682;338 InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1/t15-/m1/s1 C06349 R-COCLAURINE cpd03791 MNXM114536 Norlaudanosoline Norlaudanosoline C16H17NO4 287 ModelSEED 0 1 0 null 0 -74.06 2.29403 21:12.97;13:12.36;20:8.83;16:8.23 13:-6.27;16:-6.29;20:-6.29;21:-6.26;6:9.57 null null null Oc1cc(ccc1O)C[CH]1[NH2+]CCc2c1cc(O)c(c2)O ABXZOXDTHTTZJW-UHFFFAOYSA-O HMDB12486 28770;18715;362 InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/p+1 C06350 C06350 cpd03792 MNXM31670 (R)-Norlaudanosoline (R)-Norlaudanosoline C16H17NO4 287 ModelSEED 0 1 0 null 0 -74.06 2.29403 21:12.97;13:12.36;20:8.83;16:8.23 13:-6.27;16:-6.29;20:-6.29;21:-6.26;6:9.57 null null null Oc1cc(ccc1O)C[C@H]1[NH2+]CCc2c1cc(O)c(c2)O ABXZOXDTHTTZJW-GFCCVEGCSA-O 27702;18693;348 InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/p+1/t12-/m1/s1 C06351 cpd03793 MNXM2909 4-O-Methyl-myo-inositol 4-O-Methyl-myo-inositol C7H14O6 194 ModelSEED 0 1 0 null 0 -205.31 1.50162 6:13.32;8:12.71;12:15.48;13:14.73;11:13.97 8:-3.5;6:-3.5;11:-3.49;13:-3.49;12:-3.49;4:-2.94 null null null CO[C@@H]1[C@@H](O)[C@@H](O)[C@H]([C@@H]([C@H]1O)O)O DSCFFEYYQKSRSV-GESKJZQWSA-N HMDB29915;HMDB29916 18266;11349;1918;20301;28762;20688;2221 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m0/s1 C06352;C06353 4-METHYL-MYO-INOSITOL cpd03794 MNXM2909 6-O-Methyl-myo-inositol 6-O-Methyl-myo-inositol C7H14O6 194 ModelSEED 0 1 0 null 0 -205.31 1.50162 6:13.32;8:12.71;12:15.48;13:14.73;11:13.97 8:-3.5;6:-3.5;11:-3.49;13:-3.49;12:-3.49;4:-2.94 null null null CO[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@H]([C@H]1O)O)O DSCFFEYYQKSRSV-GESKJZQWSA-N HMDB29915;HMDB29916 18266;11349;1918;20301;28762;20688;2221 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m0/s1 C06352;C06353 4-METHYL-MYO-INOSITOL cpd03795 MNXM43587 Benzophenone Benzophenone C13H10O 182 ModelSEED 0 1 0 null 0 31.7 1.63434 6:-7.46 null null null O=C(c1ccccc1)c1ccccc1 RWCCWEUUXYIKHB-UHFFFAOYSA-N HMDB32049 41308;3034;41306 InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H C06354 cpd03796 MNXM3153 2,3',4,6-Tetrahydroxybenzophenone 2,3',4,6-Tetrahydroxybenzophenone C13H10O5 246 ModelSEED 0 1 0 null 0 -126.22 2.18394 18:9.12;16:8.54;8:7.04;10:10.04 8:-6.32;10:-6.32;18:-6;6:-7.75;16:-7.03 null null null Oc1cccc(c1)C(=O)c1c(O)cc(cc1O)O QWRYPHZJTWQLFX-UHFFFAOYSA-M 15718;11406;19291;861;77647 InChI=1S/C13H10O5/c14-8-3-1-2-7(4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H/p-1 C06355 2346-TETRAHYDROXYBENZOPHENONE cpd03797 MNXM34486 2,4,6-Trihydroxybenzophenone 2,4,6-Trihydroxybenzophenone C13H10O4 230 ModelSEED 0 1 0 null 0 -86.74 1.96034 16:8.82;8:7.05;10:10 6:-7.74;8:-6.32;10:-6.32;16:-7.03 null null null Oc1cc(O)c(c(c1)O)C(=O)c1ccccc1 CPEXFJVZFNYXGU-UHFFFAOYSA-M 28233;19335;899;77765 InChI=1S/C13H10O4/c14-9-6-10(15)12(11(16)7-9)13(17)8-4-2-1-3-5-8/h1-7,14-16H/p-1 C06356 CPD-6881 cpd03798 MNXM3900 Alkyl cinnamate Alkyl cinnamate C9H7O2R 148 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC(=O)/C=C/c1ccccc1 17958;13758;2582 C06357 ALKYL-CINNAMATE cpd03799 MNXM8876 Methyl cinnamate Methyl cinnamate C10H10O2 162 ModelSEED 0 1 0 null 0 -28.12 1.12225 11:-6.8 null null null COC(=O)/C=C/c1ccccc1 CCRCUPLGCSFEDV-BQYQJAHWSA-N HMDB33833 6857 InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+ C06358 CPD-6421 cpd03800 MNXM11528 Ethyl cinnamate Ethyl cinnamate C11H12O2 176 ModelSEED 0 1 0 null 0 -26.5 1.12568 11:-6.81 null null null CCOC(=O)/C=C/c1ccccc1 KBEBGUQPQBELIU-CMDGGOBGSA-N HMDB33834 4895 InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+ C06359 cpd03801 MNXM12764 Propyl cinnamate Propyl cinnamate C12H14O2 190 ModelSEED 0 1 0 null 0 -24.88 1.13591 11:-6.81 null null null CCCOC(=O)/C=C/c1ccccc1 OLLPXZHNCXACMM-CMDGGOBGSA-N HMDB37700 8501 InChI=1S/C12H14O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b9-8+ C06360 cpd03802 MNXM1778 hspmd Homospermidine C8H24N3 162 ModelSEED 3 1 0 null 0 6.41 1.20707 11:9.83;10:10.36;1:10.94 null null null [NH3+]CCCC[NH2+]CCCC[NH3+] UODZHRGDSPLRMD-UHFFFAOYSA-Q HMDB31506 16554;10651;12850;26840;57811 InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2/p+3 C06366 hspmd CPD-1821 cpd03803 MNXM2588 1cxvcxp Carboxyphosphonoenolpyruvate C4H2O7P 193 ModelSEED -3 1 0 null 0 -353.18 0.61184 4:-0.59;12:3.82;9:3.08 null null null C=C(C(=O)[O-])OP(=O)(C(=O)[O-])[O-] LPUFGTSGSICQBX-UHFFFAOYSA-K 17056;11252;19033;617;57999 InChI=1S/C4H5O7P/c1-2(3(5)6)11-12(9,10)4(7)8/h1H2,(H,5,6)(H,7,8)(H,9,10)/p-3 C06367 1-CARBOXYVINYL-CARBOXYPHOSPHONATE cpd03804 MNXM2328 3hhpp (Hydroxyphosphinyl)pyruvate C3H3O5P 150 ModelSEED -2 1 0 null 0 10000000 10000000 4:19.41;9:3.26;2:2.03 7:-9.91 null null null [O-][PH](=O)CC(=O)C(=O)[O-] VHAFWRWGHGSZDL-UHFFFAOYSA-L 18007;11735;1436;19939;19940;58348 InChI=1S/C3H5O5P/c4-2(3(5)6)1-9(7)8/h9H,1H2,(H,5,6)(H,7,8)/p-2 C06368 3-HYDROHYDROXYPHOSPHORYLPYRUVATE cpd03805 MNXM3809 2doxg6p 2-Deoxy-D-glucose 6-phosphate C6H12O8P 243 ModelSEED -1 1 0 null 0 -390.94 1.34052 4:6.77;14:15.07;11:13.46;15:12.48;3:1.78 11:-3.47;14:-3.15;9:-4;15:-3.88 null null null O[CH]1O[C@H](COP(=O)([O-])[O-])[C@H]([C@@H](C1)O)O UQJFZAAGZAYVKZ-CERMHHMHSA-L 16043;1079;11570;19554;57615;84756;84760 InChI=1S/C6H13O8P/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4-,5?,6+/m1/s1 C06369 2doxg6p 2-DEOXY-D-GLUCOSE-6-PHOSPHATE;2-DEOXYGLUCOSE-6-PHOSPHATE cpd03806 MNXM8283 alpha-D-Glucuronoside alpha-D-Glucuronoside C6H8O7R 193 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O 52773;10253;13777;22396;58899 C06370 Alpha-D-Glucuronides cpd03807 MNXM2978 Lacto-N-tetraose Lacto-N-tetraose C26H45NO21 707 ModelSEED 0 1 0 null 0 -688.07 6.0345 22:13.16;39:13.5;20:12.38;45:13.88;46:11.55;31:12.81 31:-3.74;45:-3.73;36:-3.51;22:-3.5;39:-3.49;42:-3.52 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[CH]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O AXQLFFDZXPOFPO-FSGZUBPKSA-N HMDB06566 30248;10379;12348;13377;22759;22771;28015 InChI=1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23?,24+,25+,26+/m1/s1 C06371 CPD-16473 cpd03808 MNXM2103 Lacto-N-biose Lacto-N-biose C14H25NO11 383 ModelSEED 0 1 0 null 0 -371.11 3.05383 11:11.87;25:13.73;26:14.81;9:13.25;20:12.65;24:14.4 20:-3.74;24:-3.51;25:-3.49;9:-3.49;21:-2.9;26:-2.9 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)NC(=O)C HMQPEDMEOBLSQB-RPHKZZMBSA-N 27707;10378;12349;12353;22758;59076 InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14+/m1/s1 C06372 BETA-D-GAL-1-3-D-GLCNAC cpd03809 MNXM362 beta-D-Gal-(1->4)-D-Glc beta-D-Gal-(1->4)-D-Glc C12H22O11 342 ModelSEED 0 1 0 null 0 -376.76 3.02215 7:13.16;19:14.62;15:12.58;20:13.64;12:14.23;16:11.58 12:-3.73;19:-3.51;20:-3.49;21:-2.9;23:-2.9;7:-3.52 null null null null GUBGYTABKSRVRQ-QKKXKWKRSA-N HMDB41627 17716;10296;10380;14497;22460;22760;25005;27755;27968;28577;613009;36218;10428;22846;35463;43665 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1 C00243;C01970 lcts CPD-15971;CPD-15972 cpd03810 MNXM97199 Phthalylamide Phthalylamide C8H5NO3R 164 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *NC(=O)c1ccccc1C(=O)[O-] 28900;13670;26097;8175;65295 C06374 A-PHTHALYLAMIDE cpd03811 MNXM12468 Substituted amine Substituted amine H2NR 17 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH3+] SUBSTITUTED-AMINE cpd03812 MNXM6346 N-Acetyl-D-galactosamine 6-phosphate N-Acetyl-D-galactosamine 6-phosphate C8H15NO9P 300 ModelSEED -1 1 0 null 0 -425.13 1.60826 18:6.77;11:13.28;17:1.78;4:15.61;6:14.57;8:11.94 4:-4.16;11:-3.49;6:-3.38;8:-4.13;7:-4.06 null null null CC(=O)N[C@H]1[CH](O)O[C@@H]([C@@H]([C@@H]1O)O)COP(=O)([O-])[O-] BRGMHAYQAZFZDJ-KEWYIRBNSA-L 18207;12451;21503;7111;71673 InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-2/t4-,5-,6+,7-,8?/m1/s1 C06376 acgal6p N-ACETYL-D-GALACTOSAMINE-6-PHOSPHATE cpd03813 MNXM5116 D-Galactosamine 6-phosphate D-Galactosamine 6-phosphate C6H14NO8P 259 ModelSEED 0 1 0 null 0 -395.53 1.48131 4:6.76;14:14.65;15:11.95;3:1.78;11:13.29 16:8.25;9:-5.81;15:-4.12;11:-3.49;14:-3.38 null null null O[C@H]1[C@@H](COP(=O)([O-])[O-])O[CH]([C@@H]([C@H]1O)[NH3+])O XHMJOUIAFHJHBW-GASJEMHNSA-M 18232;12934;20953;4137;71674 InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4+,5-,6?/m1/s1 C06377 galam6p D-GALACTOSAMINE-6-PHOSPHATE cpd03814 MNXM4715 N-Acyl-D-glutamate N-Acyl-D-glutamate C6H6NO5R 173 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@H](C(=O)[O-])NC(=O)* 17503;12478;7228;49084;49085;21640 C06379 N-ACYL-D-GLUTAMATE cpd03815 MNXM4714 N-Acyl-D-aspartate N-Acyl-D-aspartate C5H4NO5R 159 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@H](C(=O)[O-])NC(=O)* 15779;12475;21633;7225;57512 C06380 N-ACYL-D-ASPARTATE cpd03816 MNXM2539 Methylenediurea Methylenediurea C3H8N4O2 132 ModelSEED 0 1 0 null 0 -87.3 1.89053 2:14.33;6:14.7 6:-0.58;2:-0.58 null null null NC(=O)NCNC(=O)N KQVLODRFGIKJHZ-UHFFFAOYSA-N 10790;6873 InChI=1S/C3H8N4O2/c4-2(8)6-1-7-3(5)9/h1H2,(H3,4,6,8)(H3,5,7,9) C06381 METHYLENEDIUREA cpd03817 MNXM2841 N-(Carboxyaminomethyl)urea N-(Carboxyaminomethyl)urea C3H6N3O3 132 ModelSEED -1 1 0 null 0 -129.74 1.5208 8:3.77;2:14.55 2:-0.62 null null null [O-]C(=O)NCNC(=O)N HEQOQFYJHRGZCD-UHFFFAOYSA-M 15569;10837;12435;7095;57415 InChI=1S/C3H7N3O3/c4-2(7)5-1-6-3(8)9/h6H,1H2,(H,8,9)(H3,4,5,7)/p-1 C06382 CPD-14173 cpd03818 MNXM3058 N-(Aminomethyl)urea N-(Aminomethyl)urea C2H8N3O 90 ModelSEED 1 1 0 null 0 -49.09 0.968363 4:16.12;1:15.18 1:-0.62;6:8.07;4:-1.1 null null null NC(=O)NC[NH3+] CKLDBLDTILPFHV-UHFFFAOYSA-O 15609;10873;12535;7094;57431 InChI=1S/C2H7N3O/c3-1-5-2(4)6/h1,3H2,(H3,4,5,6)/p+1 C06383 CPD-14174 cpd03819 MNXM2698 N-(Hydroxymethyl)urea N-(Hydroxymethyl)urea C2H6N2O2 90 ModelSEED 0 1 0 null 0 -84.34 0.956654 6:14.1;1:14.03 1:-0.76;6:-2.99 null null null NC(=O)NCO VGGLHLAESQEWCR-UHFFFAOYSA-N 16481;12536;21483;7097 InChI=1S/C2H6N2O2/c3-2(6)4-1-5/h5H,1H2,(H3,3,4,6) C06384 N-HYDROXYMETHYLUREA cpd03820 MNXM50986 Dimethylenetriurea Dimethylenetriurea C5H12N6O3 204 ModelSEED 0 1 0 null 0 -121.68 3.06007 7:14.36;2:13.92;8:14.76 8:-0.58;7:-0.58;2:-0.47 null null null O=C(NCNC(=O)N)NCNC(=O)N OKNSZPQWMKXIEO-UHFFFAOYSA-N 4621 InChI=1S/C5H12N6O3/c6-3(12)8-1-10-5(14)11-2-9-4(7)13/h1-2H2,(H3,6,8,12)(H3,7,9,13)(H2,10,11,14) C06385 cpd03821 MNXM88048 Trimethylenetetraurea Trimethylenetetraurea C7H16N8O4 276 ModelSEED 0 1 0 null 0 -156.06 4.28075 7:14.75;8:14.06;16:14.37;3:13.66 8:-0.58;16:-0.58;3:-0.47;7:-0.47 null null null O=C(NCNC(=O)N)NCNC(=O)NCNC(=O)N NORSOBXRJTUXCY-UHFFFAOYSA-N 9735 InChI=1S/C7H16N8O4/c8-4(16)10-1-12-6(18)14-3-15-7(19)13-2-11-5(9)17/h1-3H2,(H3,8,10,16)(H3,9,11,17)(H2,12,14,18)(H2,13,15,19) C06386 cpd03822 MNXM1216 4-Chlorobenzoyl-CoA 4-Chlorobenzoyl-CoA C28H36ClN7O17P3S 902 ModelSEED -3 1 0 null 0 -757.49 3.65825 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=C(NCCSC(=O)c1ccc(cc1)Cl)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O DEPSOKCZMQPCBI-TYHXJLICSA-J 15498;11974;1804;20335;57354 InChI=1S/C28H39ClN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1 C06387 CPD-1776 cpd03823 MNXM5063 2-Aryl-2-methylmalonate 2-Aryl-2-methylmalonate C4H3O4R 116 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(C(=O)[O-])(C)* 15849;1024;11528;19477;57542;58948 C06388 2-ARYL-2-METHYLMALONATE cpd03824 MNXM4966 2-Arylpropionate 2-Arylpropionate C3H4O2R 73 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](C)* 16333;1025;11529;57738 C06389 2-ARYLPROPIONATE cpd03825 MNXM33565 16-alpha-Hydroxypregnenolone 16-alpha-Hydroxypregnenolone C21H32O3 332 ModelSEED 0 1 0 null 0 -60.39 6.83206 21:18.68;24:18.2;18:14.81 24:-1.4;18:-2.88;22:-7.4 null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([CH]3C[C@H]([C@@H]2C(=O)C)O)C)C1)C ZAKJZPQDUPCXSD-YRWKUUEZSA-N HMDB00315 771 InChI=1S/C21H32O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h4,14-19,23-24H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21-/m0/s1 C06390 cpd03826 MNXM40682 Algestone Algestone C21H30O4 346 ModelSEED 0 1 0 null 0 -94.55 6.82811 23:16.97;25:14.69;24:12.13 24:-4.05;20:-4.82;25:-3.25;22:-8.01 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@]2(O)C(=O)C)O)C)C CXDWHYOBSJTRJU-SRWWVFQWSA-N 763 InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1 C06391 cpd03827 MNXM33503 16,17-Didehydropregnenolone 16,17-Didehydropregnenolone C21H30O2 314 ModelSEED 0 1 0 null 0 -9.96 6.83391 22:19.66;21:18.2 21:-1.4;23:-4.92 null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([CH]3CC=C2C(=O)C)C)C1)C YLFRRPUBVUAHSR-RRPFGEQOSA-N 27486;19156;762 InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16-,18-,19-,20-,21+/m0/s1 C06392 cpd03828 MNXM91374 23dappa 2,3-Diaminopropionate C3H8N2O2 104 ModelSEED 0 1 0 null 0 -80.61 0.437511 5:2.1 4:6.59;7:9.57 null null null [O-]C(=O)[CH](C[NH3+])N PECYZEOJVXMISF-REOHCLBHSA-N HMDB02006 13043;16303;21190;42159;6153;18383;11419;19309;876;42164;49983;57721;58468;84374 InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1 C03401;C06393 23dappa 23-Diaminopropanoate;L-23-DIAMINOPROPANOATE cpd03829 MNXM2744 (+)-delta-Cadinene (+)-delta-Cadinene C15H24 204 ModelSEED 0 1 0 null 0 62.88 1.99882 null null null CC1=C[C@@H]2C(=C(C)CC[C@H]2C(C)C)CC1 FUCYIEXQVQJBKY-ZFWWWQNUSA-N HMDB35084 15385;10750;18458;56 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1 C06394 CPD-1722 cpd03830 MNXM1648 adphep-D,D ADP-D-glycero-D-manno-heptose C17H25N5O16P2 617 ModelSEED -2 1 0 null 0 -659.05 3.95184 38:14.24;22:2.46;25:1.68;14:13.18;40:12.56 40:-3.74;38:-3.51;14:-3.66;9:-3.48;15:3.94;6:-9.18 null null null OC[C@H]([C@H]1O[C@@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)[O-])[O-])[C@H]([C@H]([C@@H]1O)O)O)O KMSFWBYFWSKGGR-FQBROAFUSA-L 16693;13223;20842;2343;57863;59966;59967 InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-2/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17+/m1/s1 C06397 adphep_DD ADP-D-GLYCERO-D-MANNO-HEPTOSE cpd03831 MNXM857 adphep-L ADP-L-glycero-D-manno-heptose C17H25N5O16P2 617 ModelSEED -2 1 0 null 0 -659.05 3.95184 38:14.24;22:2.46;25:1.68;14:13.18;40:12.56 40:-3.74;38:-3.51;14:-3.66;9:-3.48;15:3.94;6:-9.18 null null null OC[C@@H]([C@H]1O[C@@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)[O-])[O-])[C@H]([C@H]([C@@H]1O)O)O)O KMSFWBYFWSKGGR-DTBZDYEHSA-L 15915;13226;20844;2347;57564;61506;61530 InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-2/t5-,6+,8+,9-,10-,11+,12-,13+,16+,17-/m0/s1 C06398 adphep_LD ADP-L-GLYCERO-D-MANNO-HEPTOSE cpd03832 MNXM1279 hgbyr Hydrogenobyrinate C45H56N4O14 874 ModelSEED -4 1 0 null 0 10000000 10000000 60:4.45;62:3.73;23:4.19;28:3.46;38:3.96;44:3.08 37:9.71 null null null [O-]C(=O)CC[C@@H]1C2=N[C@@]([C@@]1(C)CC(=O)[O-])(C)[CH]1N/C(=C(/C)\C3=[NH+]/C(=C\C4=N/C(=C\2/C)/[C@@](C)(CC(=O)[O-])[C@@H]4CCC(=O)[O-])/C([C@@H]3CCC(=O)[O-])(C)C)/[C@]([C@H]1CC(=O)[O-])(C)CCC(=O)[O-] MYMATQFDUQLSCD-IPUCCYEASA-J 17926;14415;24641;24643;41604;5788;58323;77873 InChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-4/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1 C06399 hgbyr CPD-687 cpd03833 MNXM1291 pre3b Precorrin 3B C43H44N4O17 888 ModelSEED -6 1 0 null 0 10000000 10000000 33:4.05;30:4.28;63:3.56;59:3.18;46:3.82;52:4.55 29:9.79 null null null [O-]C(=O)CC[C@@H]1/C/2=C/c3[nH]c(c(c3CC(=O)[O-])CCC(=O)[O-])Cc3[nH]c([C@]([C@@]45N/C(=C\C(=[NH+]2)[C@@]1(C)CC(=O)[O-])/[C@@H](CCC(=O)[O-])[C@]4(C)CC(=O)O5)(C)O)c(c3CCC(=O)[O-])CC(=O)[O-] KJHZYYJBHKAUHS-NXWQJPGNSA-H 27711;14872;26222;8372;58522;77870 InChI=1S/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h15-16,23-24,44,46-47,63H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-6/b28-15-,29-16-/t23-,24-,40+,41+,42+,43-/m1/s1 C06406 pre3b CPD-643 cpd03834 MNXM1441 pre4 Precorrin 4 C44H45N4O17 901 ModelSEED -7 1 0 null 0 10000000 10000000 62:2.9;25:4.15;64:3.73;60:3.93;29:3.27;38:3.52 null null null [O-]C(=O)CC[C@@H]1/C/2=C/C3=NC(=C([C@]3(C)CC(=O)[O-])CCC(=O)[O-])Cc3[nH]c(CC4=NC(=C(CC(=O)[O-])[C@@]4(C)CCC(=O)[O-])C([C@@]1(C)CC(=O)[O-])(N2)C(=O)C)c(c3CC(=O)[O-])CCC(=O)[O-] IOBDBIPWYQGVMM-VLMJWMIZSA-F 16430;14869;14873;26223;8373;57769 InChI=1S/C44H52N4O17/c1-20(49)44-40-25(14-37(60)61)41(2,12-11-35(56)57)30(47-40)16-27-21(5-8-32(50)51)22(13-36(58)59)26(45-27)15-28-23(6-9-33(52)53)42(3,18-38(62)63)31(46-28)17-29(48-44)24(7-10-34(54)55)43(44,4)19-39(64)65/h17,24,45,48H,5-16,18-19H2,1-4H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/p-8/b29-17-/t24-,41-,42+,43+,44?/m1/s1 C06407 pre4 CPD-651 cpd03835 MNXM1589 pre8 Precorrin 8 C45H53N4O14 873 ModelSEED -7 1 0 null 0 10000000 10000000 28:3.7;23:4.68;60:4.42;44:4.19;38:3.32;62:3.96 34:5.82 null null null [O-]C(=O)CC[C@@H]1C2=N/C(=C(/C)\C3=N[C@@]([C@@]([C@@H]3CCC(=O)[O-])(C)CC(=O)[O-])(C)[CH]3N=C([C@H](C4=N[C@](C2)(C)C(=C4CCC(=O)[O-])C)C)[C@]([C@H]3CC(=O)[O-])(C)CCC(=O)[O-])/[C@@]1(C)CC(=O)[O-] IGCZFSMEIXUSJY-FKUSVXTQSA-G 28629;14877;26227;8377;58581 InChI=1S/C45H60N4O14/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57/h21,25-27,40H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b39-22-/t21?,25-,26-,27+,40-,41-,42+,43+,44+,45+/m1/s1 C06408 pre8 CPD-686 cpd03836 MNXM4096 Quinoline Quinoline C9H7N 129 ModelSEED 0 1 0 null 0 60.86 1.73527 6:4.5 null null null c1ccc2c(c1)nccc2 SMWDFEZZVXVKRB-UHFFFAOYSA-N HMDB33731 17362;15007;8727 InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H C06413 QUINOLINE cpd03837 MNXM4097 Cinchonic acid Cinchonic acid C10H6NO2 172 ModelSEED -1 1 0 null 0 -20.55 1.6682 12:3.61 5:1.86 null null null [O-]C(=O)c1ccnc2c1cccc2 VQMSRUREDGBWKT-UHFFFAOYSA-M 18311;15008;1930;26511;58440 InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)/p-1 C06414 QUINOLINE-4-CARBOXYLATE cpd03838 MNXM1442 2(1H)-Quinolinone 2(1H)-Quinolinone C9H7NO 145 ModelSEED 0 1 0 null 0 5.59 1.69185 3:11.4 3:-0.14 null null null null LISFMEBWQUVKPJ-UHFFFAOYSA-N 16365;15004;26502;8725;18289;15002;26500;44584;850 InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) C06338;C06415 QUINOLIN-2-OL;QUINOLIN-21H-ONE cpd03839 MNXM1588 pre5 Precorrin 5 C45H47N4O17 915 ModelSEED -7 1 0 null 0 10000000 10000000 29:2.89;44:3.73;38:3.51;61:3.93;63:3.26;25:4.14 null null null [O-]C(=O)CC[C@@H]1/C/2=C/C3=NC(=C([C@]3(C)CC(=O)[O-])CCC(=O)[O-])C[C@]3(C)N=C(CC4=NC(=C(CC(=O)[O-])[C@@]4(C)CCC(=O)[O-])C([C@@]1(C)CC(=O)[O-])(N2)C(=O)C)C(=C3CC(=O)[O-])CCC(=O)[O-] OUPXZNRNMLYOGK-FNFWWFRLSA-G 27630;14874;26224;8374;58518;77871 InChI=1S/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/p-7/b28-17-/t24-,41-,42+,43+,44+,45?/m1/s1 C06416 pre5 CPD-662 cpd03840 MNXM8512 D-Valine D-Valine C5H11NO2 117 ModelSEED 0 1 0 null 0 -86.49 0.43806 7:2.72 4:9.6 null null null [NH3+][C@@H](C(=O)[O-])C(C)C KZSNJWFQEVHDMF-SCSAIBSYSA-N 27477;21112;4261;32855;32856;74338 InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1 C06417 CPD-3642 cpd03841 MNXM11281 D-Isoleucine D-Isoleucine C6H13NO2 131 ModelSEED 0 1 0 null 0 -84.87 0.446773 7:2.79 4:9.59 null null null CC[C@H]([C@H](C(=O)[O-])[NH3+])C AGPKZVBTJJNPAG-RFZPGFLSSA-N 27730;21044;4201;42091;32608;32609 InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m1/s1 C06418 CPD-12149 cpd03842 MNXM8496 D-Histidine D-Histidine C6H9N3O2 155 ModelSEED 0 1 0 null 0 -45.63 1.132 10:1.85;6:13.1 4:6.14;9:9.25 null null null [O-]C(=O)[C@H]([NH3+])Cc1cnc[nH]1 HNDVDQJCIGZPNO-RXMQYKEDSA-N 27947;21039;4197;42063;32523;32524;32526;32527 InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m1/s1 C06419 CPD-12151 cpd03843 MNXM5704 D-Tyrosine D-Tyrosine C9H11NO3 181 ModelSEED 0 1 0 null 0 -90.53 0.901239 13:9.79;5:2 13:-5.96;4:9.19 null null null [NH3+][C@@H](C(=O)[O-])Cc1ccc(cc1)O OUYCCCASQSFEME-MRVPVSSYSA-N 28479;21111;42299;4258;32773;32774;32775;58570 InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1 C06420 D-TYROSINE cpd03844 MNXM40967 alpha-Cellobiose alpha-Cellobiose C12H22O11 342 ModelSEED 0 1 0 null 0 -376.76 3.02215 9:13.16;21:14.62;18:12.58;22:13.64;14:14.23;15:11.58 14:-3.73;21:-3.51;22:-3.49;11:-2.9;23:-2.9;9:-3.52 null null null OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O GUBGYTABKSRVRQ-MFRLZQSSSA-N 28676;10218;22448 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12+/m1/s1 CPD-15976 cpd03845 MNXM1142 beta-Cellobiose beta-Cellobiose C12H22O11 342 ModelSEED 0 1 0 null 0 -376.76 3.02215 9:13.16;21:14.62;18:12.58;22:13.64;14:14.23;15:11.58 14:-3.73;21:-3.51;22:-3.49;11:-2.9;23:-2.9;9:-3.52 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O GUBGYTABKSRVRQ-QRZGKKJRSA-N HMDB00055 36217;10358;22836;35462;41353 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1 C06422;C00185;C06421 cellb CELLOBIOSE cpd03846 MNXM750 octa octanoate C8H15O2 143 ModelSEED -1 1 0 null 0 -77.03 0.549291 7:5.19 null null null CCCCCCCC(=O)[O-] WWZKQHOCKIZLMA-UHFFFAOYSA-M HMDB00482;HMDB62511 25646;28837;25648;3373;44501 InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/p-1 C06423 octa CPD-195 cpd03847 MNXM314 ttdca Myristic acid C14H27O2 227 ModelSEED -1 1 0 null 0 -67.31 1.06502 13:4.95 null null null CCCCCCCCCCCCCC(=O)[O-] TUNFSRHWOTWDNC-UHFFFAOYSA-M HMDB00806 28875;26897;278516;44232;7056;73168;30807;35292 InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/p-1 C06424 CPD-7836 cpd03848 MNXM2976 arach Arachidic acid C20H39O2 311 ModelSEED -1 1 0 null 0 -57.59 1.58804 17:4.95 null null null CCCCCCCCCCCCCCCCCCCC(=O)[O-] VKOBVWXKNCXXDE-UHFFFAOYSA-M HMDB02212 28822;24763;2798;32360 InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)/p-1 C06425 arach ARACHIDIC_ACID cpd03849 MNXM3995 Gamolenic acid Gamolenic acid C18H29O2 277 ModelSEED -1 1 0 null 0 6.25 1.70393 15:4.92 null null null CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)[O-] VZCCETWTMQHEPK-QNEBEIHSSA-M HMDB03073 28661;10573;24197;32391 InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-,13-12- C06426 CPD-8117 cpd03850 MNXM794 Linolenate Linolenate C18H29O2 277 ModelSEED -1 1 0 null 0 6.25 1.70393 15:4.99 null null null CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)[O-] DTOSIQBPPRVQHS-PDBXOOCHSA-M HMDB01388 2046056 27432;10298;22462;43891;32387;528881 InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9- C06427 lnlnca LINOLENIC_ACID cpd03851 MNXM2801 Eicosapentaenoic acid Eicosapentaenoic acid C20H29O2 301 ModelSEED -1 1 0 null 0 54.21 2.52467 17:4.82 null null null CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] JAZBEHYOTPTENJ-JLNKQSITSA-M HMDB01999 28364;23901;42328;4764;36006;58562 InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15- C06428 5Z8Z11Z14Z17Z-EICOSAPENTAENOATE cpd03852 MNXM90206 Docosahexaenoic acid Docosahexaenoic acid C22H31O2 327 ModelSEED -1 1 0 null 0 79.81 2.99179 17:4.89 null null null CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[O-] MBMBGCFOFBJSGT-KUBAVDMBSA-M HMDB02183;HMDB62579 2066763;2066770 28125;23857;43162;4673;77016 InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- C06429 CPD-10244 cpd03853 MNXM7241 D-Galacturonolactone D-Galacturonolactone C6H8O6 176 ModelSEED 0 1 0 null 0 -206.3 1.11016 4:11.52;6:14.44;9:12.68;10:12.12 12:-7.86;10:-4.08;11:-7.23;9:-3.7;6:-3.55 null null null O=C[C@@H]([C@H]1OC(=O)[C@H]([C@@H]1O)O)O UYUXSRADSPPKRZ-NEEWWZBLSA-N InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3-,4-,5+/m0/s1 C06430 cpd03854 MNXM37799 5'-Benzoylphosphoadenosine 5'-Benzoylphosphoadenosine C17H17N5O8P 450 ModelSEED -1 1 0 null 0 -257.1 3.16678 22:0.78;14:12.87;18:14.27 6:-9.66;9:-3.4;18:-3.51;7:-4.77;14:-3.66;15:3.92 null null null O[C@@H]1[C@@H](COP(=O)(OC(=O)c2ccccc2)[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N 1955 C06433 cpd03856 MNXM37800 5'-Butyrylphosphoinosine 5'-Butyrylphosphoinosine C14H18N4O9P 417 ModelSEED -1 1 0 null 0 -343.29 2.78713 22:0.82;15:8.93;14:12.87;18:14.27 9:3.01;15:-5.14;18:-3.51;14:-3.66;7:-4.54;6:-2.99 null null null CCCC(=O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2=O)[O-] OZEQQZFAGTZYSQ-FRJWGUMJSA-M 1956 InChI=1S/C14H19N4O9P/c1-2-3-8(19)27-28(23,24)25-4-7-10(20)11(21)14(26-7)18-6-17-9-12(18)15-5-16-13(9)22/h5-7,10-11,14,20-21H,2-4H2,1H3,(H,23,24)(H,15,16,22)/p-1/t7-,10-,11-,14-/m1/s1 C06435 cpd03857 MNXM37801 5'-Butyrylphosphouridine 5'-Butyrylphosphouridine C13H18N2O10P 393 ModelSEED -1 1 0 null 0 -427.48 1.94628 20:0.83;10:9.4;9:13.01;14:14.35 24:-7.53;9:-3.6;14:-3.51;10:-5.7;2:-6.74;3:-3.77 null null null CCCC(=O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-] 1957 C06436 cpd03858 MNXM78290 Prostaglandin D1 Prostaglandin D1 C20H33O5 353 ModelSEED -1 1 0 null 0 -135.27 1.29709 23:4.45;16:17.75;7:17.43;8:14.8 16:-1.6;8:-2.88;10:-7.54 null null null CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@@H]([C@@H]1CCCCCCC(=O)[O-])O)O CIMMACURCPXICP-PNQRDDRVSA-M HMDB05102 27696;26320;8510;79010 InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-18,21-22H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15-,16+,17+,18-/m0/s1 C06438 HC02208 cpd03859 MNXM78294 Prostaglandin E3 Prostaglandin E3 C20H29O5 349 ModelSEED -1 1 0 null 0 -90.55 1.75018 16:17.59;10:14.78;23:4.3;7:17.37 16:-1.67;8:-7.48;10:-2.89 null null null CC/C=C\C[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-])O CBOMORHDRONZRN-QLOYDKTKSA-M HMDB02664 133132;28031;26324;8513 InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1 C06439 HC02213 cpd03860 MNXM34981 2-Dehydro-D-glucono-1,5-lactone 2-Dehydro-D-glucono-1,5-lactone C6H8O6 176 ModelSEED 0 1 0 null 0 -207 1.14395 5:9.17;10:18.24;8:14.99;6:14.22 11:-7.87;6:-3.53;8:-2.91;10:-3.87 null null null OC[C@H]1OC(=O)C(=C([C@@H]1O)[O-])O JOGPHXUZRSLSAS-JJYYJPOSSA-N 27583;1067;19540 InChI=1S/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-4,7-9H,1H2/t2-,3-,4+/m1/s1 C06440 cpd03861 MNXM59594 L-Xylulose 1-phosphate L-Xylulose 1-phosphate C5H9O8P 229 ModelSEED -2 1 0 null 0 -393.45 1.18891 7:13.21;5:10.77;10:14.62;13:6.75;12:1.75 5:-4.66;7:-3.84;4:-4.05;10:-3.39 null null null O[C@@H]1[C@@H](O)COC1(O)COP(=O)([O-])[O-] NBOCCPQHBPGYCX-WVZVXSGGSA-L 28566;21426;6327 InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3,5-7,9H,1-2H2,(H2,10,11,12)/p-2/t3-,5+/m0/s1 C06441 xu1p__D CPD0-1115 cpd03862 MNXM2023 N-gamma-Acetyldiaminobutyrate N-gamma-Acetyldiaminobutyrate C6H12N2O3 160 ModelSEED 0 1 0 null 0 -116.88 0.731841 7:2.26;6:15.68 6:-0.53;5:9.09 null null null CC(=O)NCC[C@@H](C(=O)[O-])[NH3+] YLZRFVZUZIJABA-YFKPBYRVSA-N HMDB31411 58929;7351 InChI=1S/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1 C06442 N-ACETYL-L-24-DIAMINOBUTANOATE cpd03863 MNXM8724 Hydroxamate Hydroxamate CH2NO2R 61 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)NO 24648;24650 C06443 cpd03864 MNXM43636 Benzoyldehydro-2,3-dihydroxy-benzone Benzoyldehydro-2,3-dihydroxy-benzone C13H13NO3 231 ModelSEED 0 1 0 null 0 -41.68 1.8137 8:8.26;5:17.64;12:12.22;6:13.25 8:-6.41;12:-6.31;5:0.18;6:-3.77 null null null O[CH](c1cccc(c1O)O)Nc1ccccc1 QNFFPPFWSLEYPQ-UHFFFAOYSA-N 3040 InChI=1S/C13H13NO3/c15-11-8-4-7-10(12(11)16)13(17)14-9-5-2-1-3-6-9/h1-8,13-17H cpd03865 MNXM35320 2-N,6-N-Bis(2,3-dihydroxy-N-benzoyl)-L-serine 2-N,6-N-Bis(2,3-dihydroxy-N-benzoyl)-L-serine C20H23N2O8 419 ModelSEED -1 1 0 null 0 -225.93 2.48012 30:11.7;8:8.36;27:7.54;6:13.33;16:2.52;12:12.37 30:-6.33;6:-3.74;8:-6.41;12:-6.31;5:6.41;20:-0.41 null null null [O-]C(=O)[C@@H](NC(=O)c1cccc(c1O)O)CCCCNC(=O)c1cccc(c1O)O GSCFVSZRSAIVET-UHFFFAOYSA-N 28634;1218;19423 InChI=1S/C20H24N2O8/c23-14-8-3-5-11(16(14)25)18(27)21-10-2-1-7-13(20(29)30)22-19(28)12-6-4-9-15(24)17(12)26/h3-6,8-9,13,19,22-26,28H,1-2,7,10H2,(H,21,27)(H,29,30) cpd03866 MNXM35321 2-N,6-N-Bis(2,3-dihydroxy-N-benzoyl)-L-serine amide 2-N,6-N-Bis(2,3-dihydroxy-N-benzoyl)-L-serine amide C20H25N3O7 419 ModelSEED 0 1 0 null 0 -183.49 2.59012 30:11.69;8:8.36;6:13.32;27:7.53;16:15.87;12:12.37 5:6.34;30:-6.33;6:-3.74;12:-6.31;16:-0.8;20:-0.41 null null null NC(=O)[C@@H](NC(=O)c1cccc(c1O)O)CCCCNC(=O)c1cccc(c1O)O LZSMHTJEEPNOOD-UHFFFAOYSA-O 28612;1219;19424 InChI=1S/C20H25N3O7/c21-18(28)13(23-20(30)12-6-4-9-15(25)17(12)27)7-1-2-10-22-19(29)11-5-3-8-14(24)16(11)26/h3-6,8-9,13,20,23-27,30H,1-2,7,10H2,(H2,21,28)(H,22,29)/p+1 cpd03867 MNXM62862 Myxochlin A Myxochlin A C20H27N2O7 407 ModelSEED 1 1 0 null 0 -187.26 2.52923 29:11.7;8:8.44;6:13.32;26:7.67;16:15.15;12:12.37 29:-6.33;6:-3.74;12:-6.31;5:7.05;16:-2.72;19:-0.41 null null null OC[CH]([NH2+][CH](c1cccc(c1O)O)O)CCCCNC(=O)c1cccc(c1O)O PMQYPRBUOFBEAY-UHFFFAOYSA-O 7060 InChI=1S/C20H26N2O7/c23-11-12(22-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-21-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,20,22-27,29H,1-2,5,10-11H2,(H,21,28)/p+1 cpd03868 MNXM62863 Myxochlin B Myxochlin B C20H28N3O6 406 ModelSEED 1 1 0 null 0 -147.46 2.49929 8:8.28;29:11.7;26:7.49;6:13.33;19:16.22;12:12.37 16:9.18;29:-6.33;6:-3.74;5:5.35;12:-6.31;19:-0.41 null null null [NH3+]C[CH](N[CH](c1cccc(c1O)O)O)CCCCNC(=O)c1cccc(c1O)O HQEULXXQFICACJ-UHFFFAOYSA-P InChI=1S/C20H27N3O6/c21-11-12(23-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-22-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,20,23-27,29H,1-2,5,10-11,21H2,(H,22,28)/p+2 cpd03869 MNXM724986 Myxochlin C Myxochlin C C27H32N3O9 542 ModelSEED 1 1 0 null 0 -226.87 3.65354 8:8.47;26:7.38;39:11.96;30:11.46;36:7.84;12:12.47 39:-6.33;30:-6.33;6:-3.74;8:-6.41;12:-6.31;5:6.83 null null null Oc1cccc(c1O)C(=O)N[C@H](CNC(=O)c1cccc(c1O)O)CCCCNC(=O)c1cccc(c1O)O HJOKFZCFRUMGQE-UHFFFAOYSA-O 7062 InChI=1S/C27H31N3O9/c31-19-10-3-7-16(22(19)34)25(37)28-13-2-1-6-15(30-27(39)18-9-5-12-21(33)24(18)36)14-29-26(38)17-8-4-11-20(32)23(17)35/h3-5,7-12,15,27,30-36,39H,1-2,6,13-14H2,(H,28,37)(H,29,38)/p+1 cpd03870 MNXM2067 2-Hydroxyethylphosphonate 2-Hydroxyethylphosphonate C2H5O4P 124 ModelSEED -2 1 0 null 0 -243.26 0.490216 5:8.26;4:1.77;7:16.16 7:-2.42 null null null OCCP(=O)(O)[O-] SEHJHHHUIGULEI-UHFFFAOYSA-M 1159;60991 InChI=1S/C2H7O4P/c3-1-2-7(4,5)6/h3H,1-2H2,(H2,4,5,6)/p-1 C06451 CPD-9466 cpd03871 MNXM2448 2-Hydroxypropylphosphonate 2-Hydroxypropylphosphonate C3H7O4P 138 ModelSEED -2 1 0 null 0 -243.45 0.502469 4:8.26;3:1.77;8:15.82 8:-2.57 null null null C[C@@H](CP(=O)(O)[O-])O ZFVCONUOLQASEW-VKHMYHEASA-M 1171;45410;62253;62246 InChI=1S/C3H9O4P/c1-3(4)2-8(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/p-1/t3-/m0/s1 C06452 CPD-9465 cpd03872 MNXM3733 Fosfomycin Fosfomycin C3H5O4P 136 ModelSEED -2 1 0 null 0 -221.17 1.9077 7:1.25;8:7.82 3:-3.67 null null null [O-]P(=O)([C@H]1O[C@H]1C)O YMDXZJFXQJVXBF-STHAYSLISA-M HMDB14966 28915;24100;42503;8159;62247;62419 InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/p-1/t2-,3+/m0/s1 C06454 CPD0-1113 cpd03873 MNXM5787 Hydroxymethylphosphonate Hydroxymethylphosphonate CH3O4P 110 ModelSEED -2 1 0 null 0 -244.88 0.466031 5:7.91;4:1.36;6:14.84 6:-3.69 null null null OCP(=O)(O)[O-] GTTBQSNGUYHPNK-UHFFFAOYSA-M 5810;71199 InChI=1S/CH5O4P/c2-1-6(3,4)5/h2H,1H2,(H2,3,4,5)/p-1 C06455 CPD-11729 cpd03874 MNXM5274 Foscarnet Foscarnet CO5P 123 ModelSEED -3 1 0 null 0 -288.1 0.453785 3:-0.1;4:6.26;6:3.5 null null null [O-]C(=O)P(=O)([O-])[O-] ZJAOAACCNHFJAH-UHFFFAOYSA-L HMDB14670 127780;45085;8158;60268;91254 InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)/p-2 C06456 CPD-11735 cpd03875 MNXM5892 Bialaphos Bialaphos C11H21N3O6P 322 ModelSEED -1 1 0 null 0 10000000 10000000 20:3.06;15:15.79;4:1.95;10:14.93 10:-4.37;15:-4.63;9:7.44 null null null O=C([C@@H](NC(=O)[C@H](CCP(=O)(C)[O-])[NH3+])C)N[C@H](C(=O)[O-])C GINJFDRNADDBIN-FXQIFTODSA-M 3088 InChI=1S/C11H22N3O6P/c1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20)/p-1/t6-,7-,8-/m0/s1 C06457 CPD-10013 cpd03876 MNXM6076 2-Trimethylaminoethylphosphonate 2-Trimethylaminoethylphosphonate C5H13NO3P 166 ModelSEED -1 1 0 null 0 -151.31 2.01402 4:8.2;3:1.7 null null null C[N+](CCP(=O)(O)[O-])(C)C VCANKBLUHKRQLL-UHFFFAOYSA-N 7347 InChI=1S/C5H14NO3P/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3,(H-,7,8,9) C06459 cpd03877 MNXM2380 Hydroxyaldehyde Hydroxyaldehyde C2H3O2R 60 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[CH](C=O)O 50413;24671;5798 C06461 cpd03878 MNXM59988 LTF4 LTF4 C28H42N2O8S 566 ModelSEED -2 1 0 null 0 -193.23 2.62698 23:4.5;17:3.44;33:1.77;12:15.63;7:14.58 12:-4.6;31:9.31;7:-2.96 null null null CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)[O-])O)SC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] PYSODLWHFWCFLV-VJBFNVCUSA-L HMDB06465;HMDB04414;HMDB05075;HMDB62488 133618;27491;25028;6425 InChI=1S/C28H44N2O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24(23(31)15-14-17-26(33)34)39-20-22(28(37)38)30-25(32)19-18-21(29)27(35)36/h6-7,9-13,16,21-24,31H,2-5,8,14-15,17-20,29H2,1H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/p-2/b7-6-,10-9-,12-11+,16-13+/t21-,22-,23-,24+/m0/s1 C06462 cpd03879 MNXM96123 D-Threose D-Threose C4H8O4 120 ModelSEED 0 1 0 null 0 -143.4 1.19892 6:14.72;4:13.4;8:11.63 4:-3.73;6:-3.39;8:-4.26;7:-3.9 null null null O[C@H]1[C@H](O)CO[CH]1O YTBSYETUWUMLBZ-QWWZWVQMSA-N 28587;21108;4255;33947 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1 C06463 THREOSE cpd03880 MNXM48393 D-Altrose D-Altrose C6H12O6 180 ModelSEED 0 1 0 null 0 -218.28 1.54422 8:15.28;12:13.87;10:14.69;6:13.03;11:11.61 12:-3.73;10:-3.51;11:-4.26;3:-4.09;6:-3.49;8:-2.9 null null null OC[C@H]1O[CH](O)[C@H]([C@@H]([C@@H]1O)O)O WQZGKKKJIJFFOK-RSVSWTKNSA-N InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6?/m1/s1 C06464 D-altropyranoses cpd03881 MNXM48520 D-Gulose D-Gulose C6H12O6 180 ModelSEED 0 1 0 null 0 -218.28 1.54422 8:15.28;12:13.87;10:14.69;6:13.03;11:11.61 12:-3.73;10:-3.51;11:-4.26;3:-4.09;6:-3.49;8:-2.9 null null null OC[C@H]1O[CH](O)[C@@H]([C@@H]([C@H]1O)O)O WQZGKKKJIJFFOK-CBPJZXOFSA-N 27611;21033;4191 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6?/m1/s1 C06465 cpd03882 MNXM57103 D-Idose D-Idose C6H12O6 180 ModelSEED 0 1 0 null 0 -218.28 1.54422 8:15.28;12:13.87;10:14.69;6:13.03;11:11.61 12:-3.73;10:-3.51;11:-4.26;3:-4.09;6:-3.49;8:-2.9 null null null OC[C@H]1O[CH](O)[C@H]([C@@H]([C@H]1O)O)O 37709;33932;33939 C06466 IDOSE cpd03883 MNXM48621 D-Talose D-Talose C6H12O6 180 ModelSEED 0 1 0 null 0 -218.28 1.54422 8:15.28;12:13.87;10:14.69;6:13.03;11:11.61 12:-3.73;10:-3.51;11:-4.26;3:-4.09;6:-3.49;8:-2.9 null null null OC[C@H]1O[CH](O)[C@H]([C@H]([C@H]1O)O)O WQZGKKKJIJFFOK-WHZQZERISA-N 68462 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6?/m1/s1 C06467 D-talopyranoses cpd03884 MNXM8509 D-Psicose D-Psicose C6H12O6 180 ModelSEED 0 1 0 null 0 -217.61 1.3695 5:10.76;11:15.24;9:14.6;12:13.86;7:12.99 9:-3.34;3:-4.05;11:-3.51;12:-3.37;5:-4.65;7:-3.85 null null null OCC1(O)OC[C@H]([C@H]([C@H]1O)O)O BJHIKXHVCXFQLS-PUFIMZNGSA-N 27605;21071;4227 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m1/s1 C06468 PSICOSE cpd03885 MNXM725059 Neuraminic acid Neuraminic acid C9H17NO8 267 ModelSEED 0 1 0 null 0 -296.8 1.42123 13:14.25;18:15.83;15:14.82;16:2.72;12:11.19;9:13.22 7:8.25;13:-3.02;9:-3.48;18:-2.9;15:-3.36;12:-5.02 null null null OC[C@H]([C@H]([C@@H]1OC(O)(C[C@@H]([C@H]1[NH3+])O)C(=O)[O-])O)O BQINXKOTJQCISL-GRCPKETISA-N HMDB00830 25505;27851;25507;49018;49022;7539 InChI=1S/C9H17NO8/c10-6(3(12)1-4(13)9(17)18)8(16)7(15)5(14)2-11/h3,5-8,11-12,14-16H,1-2,10H2,(H,17,18)/t3-,5+,6+,7+,8+/m0/s1 C06469 CPD-10760 cpd03886 MNXM34831 Muramic acid Muramic acid C9H17NO7 251 ModelSEED 0 1 0 null 0 -246.4 1.54373 16:3.33;12:11.96;6:13.43;15:14.86 8:8.12;12:-4.12;6:-3.49;4:-5.01;15:-2.9;10:-5.88 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)[O-])C)[NH3+] MSFSPUZXLOGKHJ-PGYHGBPZSA-N HMDB03254 28118;25431;33986;7027 InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9?/m1/s1 C06470 CPD0-1520 cpd03887 MNXM39871 Abequose Abequose C6H12O4 148 ModelSEED 0 1 0 null 0 -142.21 1.33262 4:14.07;10:11.7;9:14.74 10:-4.24;9:-3.38;4:-3.11;5:-3.99 null null null O[C@@H]1C[C@@H](O)[CH](O[C@@H]1C)O GNTQICZXQYZQNE-HSUXUTPPSA-N 27778;22141;2362;40554 InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6-/m1/s1 C06471 CPD-16410 cpd03888 MNXM163836 L-Iduronic acid L-Iduronic acid C6H9O7 193 ModelSEED -1 1 0 null 0 -261.5 1.49878 8:3.21;6:13.07;12:11.62;11:15.09;13:13.97 13:-3.73;12:-4.27;6:-3.54;3:-4.37;11:-3.52 null null null O[CH]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O AEMOLEFTQBMNLQ-HNFCZKTMSA-M 47903 InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4+,6?/m0/s1 C06472 cpd03889 MNXM582 2-Keto-D-gluconic acid 2-Keto-D-gluconic acid C6H9O7 193 ModelSEED -1 1 0 null 0 -258.18 0.742035 11:2.67;6:18.74;10:13.96;4:16.07;13:14.97;1:11.63 10:-3.37;13:-2.9;4:-3.87;6:-3.52 null null null null VBUYCZFBVCCYFD-JJYYJPOSSA-M 16808;1066;11559;19539;58512;59504;27469;1180;19669 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/p-1/t2-,3-,4+/m1/s1 C06473 2dhglcn CPD-377 cpd03890 MNXM36131 3,6-Anhydrogalactose 3,6-Anhydrogalactose C6H10O5 162 ModelSEED 0 1 0 null 0 -168.72 1.21972 3:11.88;8:12.54;6:14.83;10:13.54 11:-7.71;4:-3.15;8:-3.69;6:-3.5;10:-3.36 null null null O=C[C@@H]([C@H]1OC[C@H]([C@@H]1O)O)O WZYRMLAWNVOIEX-BGPJRJDNSA-N 27861;1413;19914 InChI=1S/C6H10O5/c7-1-3(8)6-5(10)4(9)2-11-6/h1,3-6,8-10H,2H2/t3-,4+,5-,6+/m0/s1 C06474 cpd03891 MNXM78295 Prostaglandin F1alpha Prostaglandin F1alpha C20H35O5 355 ModelSEED -1 1 0 null 0 -141.83 1.41532 8:15.22;10:14.55;23:4.41;16:17.68 8:-2.86;10:-2.87;16:-1.63 null null null CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@@H]([C@@H]1CCCCCCC(=O)[O-])O)O DZUXGQBLFALXCR-CDIPTNKSSA-M HMDB02685 133421;28852;26325;8515 InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15-,16+,17+,18-,19+/m0/s1 C06475 HC02214 cpd03892 MNXM78298 Prostaglandin F3alpha Prostaglandin F3alpha C20H31O5 351 ModelSEED -1 1 0 null 0 -97.11 1.83952 16:17.59;8:15.22;23:4.36;10:14.55 8:-2.86;16:-1.67;10:-2.87 null null null CC/C=C\C[C@@H](/C=C/[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=C\CCCC(=O)[O-])O)O SAKGBZWJAIABSY-SAMSIYEGSA-M HMDB02122 133422;36075;26328;8518 InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 C06476 cpd03893 MNXM59421 L-Guluronic acid L-Guluronic acid C6H9O7 193 ModelSEED -1 1 0 null 0 -261.5 1.49878 8:3.21;6:13.07;12:11.62;11:15.09;13:13.97 13:-3.73;12:-4.27;6:-3.54;3:-4.37;11:-3.52 null null null O[CH]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1O)O)O IAJILQKETJEXLJ-SQOUGZDYSA-M 28378;21322;6238;33817 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1 C06477 cpd03894 MNXM36132 3,6-Anhydroglucose 3,6-Anhydroglucose C6H10O5 162 ModelSEED 0 1 0 null 0 -168.72 1.21972 3:11.88;8:12.54;6:14.83;10:13.54 11:-7.71;4:-3.15;8:-3.69;6:-3.5;10:-3.36 null null null O=C[C@@H]([C@H]1OC[C@H]([C@H]1O)O)O WZYRMLAWNVOIEX-SLPGGIOYSA-N 27550;1412;19913 InChI=1S/C6H10O5/c7-1-3(8)6-5(10)4(9)2-11-6/h1,3-6,8-10H,2H2/t3-,4+,5+,6+/m0/s1 C06478 cpd03895 MNXM7402 N-Acetyl-alpha-D-galactosaminyl-(1,3)-[alpha-L-fucosyl-(1,2)]-D- galactoside N-Acetyl-alpha-D-galactosaminyl-(1,3)-[alpha-L-fucosyl-(1,2)]-D- galactoside C20H34NO15R 529 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)O C06483 cpd03896 MNXM1060 1,5-Anhydro-D-fructose 1,5-Anhydro-D-fructose C6H10O5 162 ModelSEED 0 1 0 null 0 -171.88 0.658949 5:11.15;8:18.08;11:15.24;10:14.29 8:-3.82;6:-3.3;7:-9.05;11:-2.9;10:-3.52 null null null OC[C@H]1OCC(=O)[C@H]([C@@H]1O)O OCLOLUFOLJIQDC-HSUXUTPPSA-N 16715;11175;18942;549 InChI=1S/C6H10O5/c7-1-4-6(10)5(9)3(8)2-11-4/h4-7,9-10H,1-2H2/t4-,5-,6-/m1/s1 C06485 15-ANHYDRO-D-FRUCTOSE cpd03897 MNXM31340 4hthb 4a-Hydroxytetrahydrobiopterin C9H15N5O4 257 ModelSEED 0 1 0 null 0 -92.82 3.61905 18:10.06;15:13.74;17:15.44 18:-4.96;4:0.07;15:-3.32;5:4.59;10:-9.24;17:-2.96 null null null NC1=NC(=O)[C@]2(C(=N1)NC[C@@H](N2)[C@H]([C@@H](O)C)O)O KJKIEFUPAPPGBC-XXKOCQOQSA-N HMDB02281 71112 15374;10740;12053;15642;10926;136571;18604;254 InChI=1S/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)/t3-,4+,5-,9-/m0/s1 C15522 cpd03899 MNXM89200 XV638 XV638 C41H38N6O5S2 758 ModelSEED 0 1 0 null 0 10000000 10000000 11:13.47;44:10.75;17:14.8;36:10.14 11:-3.34;17:-3.34;51:1.02;1:0.21;36:-5.36;46:1.64 null null null O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(C(=O)N([C@@H]1Cc1ccccc1)Cc1cccc(c1)C(=O)Nc1nccs1)Cc1cccc(c1)C(=O)Nc1nccs1 MDYWWBMXAFPJCJ-NWJWHWDBSA-N 10050 InChI=1S/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,44,50)(H,45,51)/t33-,34-,35+,36+/m1/s1 C06488 cpd03900 MNXM37999 Compound VII Compound VII C18H21ClN2O3 348 ModelSEED 0 1 0 null 0 -12.67 2.88336 5:3.29;13:-7.11;23:1.64 null null null Cc1noc(c1)CCCCCOc1ccc(cc1Cl)C1=NCCO1 FCSKOFQQCWLGMV-UHFFFAOYSA-N 47727 InChI=1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3 C06489 cpd03901 MNXM89084 WIN VI WIN VI C18H22N2O3 314 ModelSEED 0 1 0 null 0 -7.31 2.79052 22:1.65;5:3.99;12:-6.91 null null null Cc1noc(c1)CCCCCOc1ccc(cc1)C1=NCCO1 IWZDYGHUSXWPPM-UHFFFAOYSA-N 10028 InChI=1S/C18H22N2O3/c1-14-13-17(23-20-14)5-3-2-4-11-21-16-8-6-15(7-9-16)18-19-10-12-22-18/h6-9,13H,2-5,10-12H2,1H3 C06490 cpd03902 MNXM47555 Compound WIN VIII Compound WIN VIII C21H26Cl2N2O6 472 ModelSEED 0 1 0 null 0 -95.8 3.3467 31:15.31 14:-7.37;5:2.73;26:-6.24;28:-3.69;24:-0.36;31:-2.67 null null null OCCOCOCc1noc(c1)CCCCCOc1c(Cl)cc(cc1Cl)C1=NCCO1 JLSNWEWWUSOSMP-UHFFFAOYSA-N 47729 InChI=1S/C21H26Cl2N2O6/c22-18-10-15(21-24-5-8-30-21)11-19(23)20(18)29-7-3-1-2-4-17-12-16(25-31-17)13-28-14-27-9-6-26/h10-12,26H,1-9,13-14H2 C06491 cpd03903 MNXM47549 Compound II(R/S) Compound II(R/S) C21H27ClN2O3 390 ModelSEED 0 1 0 null 0 -11.42 2.89794 6:3.06;25:1.64;14:-7.1 null null null C[CH]1COC(=N1)c1ccc(c(c1)Cl)OCCCCCCCc1onc(c1)C WOJFAPUTPSWFLJ-UHFFFAOYSA-N 3844 InChI=1S/C21H27ClN2O3/c1-15-12-18(27-24-15)8-6-4-3-5-7-11-25-20-10-9-17(13-19(20)22)21-23-16(2)14-26-21/h9-10,12-13,16H,3-8,11,14H2,1-2H3 C06492 cpd03904 MNXM89085 WIN54954 WIN54954 C18H20Cl2N2O3 382 ModelSEED 0 1 0 null 0 -18.03 3.07132 23:1.62;14:-7.33;5:2.77 null null null Cc1noc(c1)CCCCCOc1c(Cl)cc(cc1Cl)C1=NCCO1 JJDHAOLOHQTGMG-UHFFFAOYSA-N 10029 InChI=1S/C18H20Cl2N2O3/c1-12-9-14(25-22-12)5-3-2-4-7-23-17-15(19)10-13(11-16(17)20)18-21-6-8-24-18/h9-11H,2-8H2,1H3 C06493 cpd03905 MNXM47554 Compound V(S) Compound V(S) C19H24N2O3 328 ModelSEED 0 1 0 null 0 -9.3 2.77241 22:1.65;4:3.73;13:-6.89 null null null C[CH]1COC(=N1)c1ccc(cc1)OCCCCCc1onc(c1)C UXIYKMARWUSIKU-UHFFFAOYSA-N 3847 InChI=1S/C19H24N2O3/c1-14-12-18(24-21-14)6-4-3-5-11-22-17-9-7-16(8-10-17)19-20-15(2)13-23-19/h7-10,12,15H,3-6,11,13H2,1-2H3 C06494 cpd03906 MNXM47550 Compound III(S) Compound III(S) C22H30N2O3 370 ModelSEED 0 1 0 null 0 -4.44 2.82611 13:-6.88;26:1.65;5:3.72 null null null CC[CH]1COC(=N1)c1ccc(cc1)OCCCCCCCc1onc(c1)C PZDSRPCFNWOUFP-UHFFFAOYSA-N 3845 InChI=1S/C22H30N2O3/c1-3-19-16-26-22(23-19)18-10-12-20(13-11-18)25-14-8-6-4-5-7-9-21-15-17(2)24-27-21/h10-13,15,19H,3-9,14,16H2,1-2H3 C06495 cpd03907 MNXM47552 Disoxaril Disoxaril C20H26N2O3 342 ModelSEED 0 1 0 null 0 -4.07 2.82348 24:1.65;5:3.99;12:-6.91 null null null Cc1noc(c1)CCCCCCCOc1ccc(cc1)C1=NCCO1 FKLJPTJMIBLJAV-UHFFFAOYSA-N 3846 InChI=1S/C20H26N2O3/c1-16-15-19(25-22-16)7-5-3-2-4-6-13-23-18-10-8-17(9-11-18)20-21-12-14-24-20/h8-11,15H,2-7,12-14H2,1H3 C06496 cpd03908 MNXM89083 WIN I(S) WIN I(S) C21H28N2O3 356 ModelSEED 0 1 0 null 0 -6.06 2.80558 25:1.65;5:3.73;13:-6.89 null null null C[CH]1COC(=N1)c1ccc(cc1)OCCCCCCCc1onc(c1)C NEAZMARKCJKUMF-UHFFFAOYSA-N 10027 InChI=1S/C21H28N2O3/c1-16-14-20(26-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-22-17(2)15-25-21/h9-12,14,17H,3-8,13,15H2,1-2H3 C06497 cpd03909 MNXM47548 Compound I(R) Compound I(R) C21H28N2O3 356 ModelSEED 0 1 0 null 0 -6.06 2.80558 25:1.65;5:3.73;13:-6.89 null null null null cpd03910 MNXM89086 WIN56291 WIN56291 C16H16Cl2N2O3 354 ModelSEED 0 1 0 null 0 -21.27 3.05117 14:-7.36;5:2.66;21:1.54 null null null Cc1noc(c1)CCCOc1c(Cl)cc(cc1Cl)C1=NCCO1 TUGBWRGTMLOFAX-UHFFFAOYSA-N 47732 InChI=1S/C16H16Cl2N2O3/c1-10-7-12(23-20-10)3-2-5-21-15-13(17)8-11(9-14(15)18)16-19-4-6-22-16/h7-9H,2-6H2,1H3 C06499 cpd03911 MNXM55733 5'-Guanosyl-methylene-triphosphate 5'-Guanosyl-methylene-triphosphate C11H15N5O13P3 518 ModelSEED -3 1 0 null 0 10000000 10000000 14:13.04;15:10.16;27:2;30:1.35;31:8.23;23:2.52 14:-3.66;15:-4.25;9:3.08;6:-1.18 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(CP(=O)(O)[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O PHBDHXOBFUBCJD-KQYNXXCUSA-K 1963;70836 InChI=1S/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19)/p-3/t4-,6-,7-,10-/m1/s1 C06500 cpd03912 MNXM3323 tyrp Phosphotyrosine C9H11NO6P 260 ModelSEED -1 1 0 null 0 -303.03 0.906441 4:6.42;3:1.09;16:1.98 15:9.46 null null null [O-]C(=O)[C@H](Cc1ccc(cc1)OP(=O)([O-])[O-])[NH3+] DCWXELXMIBXGTH-QMMMGPOBSA-L HMDB06049 37788;21991;45080;45158;45187;45209;8171;62338 InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/p-2/t8-/m0/s1 C06501 tyrp CPD-3728 cpd03913 MNXM1022 hgbam Hydrogenobyrinate diamide C45H60N6O12 876.992 ModelSEED -2 1 0 null 0 10000000 10000000 62:3.62;60:4.21;38:4.56;44:3.92;28:3.22 34:5.22;37:9.7;7:0.4 null null null C\C1=C2\N[C@@](C)([C@@H]3[NH+]=C(\C(C)=C4/[NH+]=C(/C=C5\[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC(N)=O)[C@@H]2CCC([O-])=O JJMDOVLPFPOLFZ-IPUCCYEASA-L 27914;24642;5789;58536;77874 C06503 hgbam CPD-688 cpd03914 MNXM90529 co2dam Cob(II)yrinate diamide C45H56CoN6O12 931.8945 ModelSEED -4 1 0 null 0 10000000 10000000 49:3.63;23:4.17;54:3.91;43:3.24;57:4.44 29:4.77;13:9.52;39:5.34 null null null CC1=C2N3[C@H]([C@H](CC([O-])=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC([O-])=O)C6(C)C)[Co--]345)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O IADMSJRJSGLGJI-OKJGWHJPSA-H 58537 InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-6/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 cpd03915 MNXM91147 co1dam Cob(I)yrinate diamide C45H56CoN6O12 931.8951 ModelSEED -5 1 0 null 0 10000000 10000000 61:3.04;57:4.04;59:3.44;50:3.74;63:4.39 4:9.61;2:-2.84;5:5.04 null null null CC1=C2N3[C@H]([C@H](CC([O-])=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC([O-])=O)C6(C)C)[Co-3]345)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O NKLHEMWEQJCPPF-OKJGWHJPSA-H 58575 InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-6/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 cpd03916 MNXM92085 adcobdam Adenosyl cobyrinate diamide C55H68CoN11O15 1182.1263 ModelSEED -4 1 0 null 0 10000000 10000000 68:4.38;70:3.61;72:3.22;59:4.12;74:4.69 4:9.45;81:3.88;5:5.17 null null null CC1=C2/N=C(/C=C3\N=C([C@@H](CCC([O-])=O)C3(C)C)\C(C)=C3/N([Co+]C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c(N)ncnc45)[C@H]([C@H](CC([O-])=O)[C@@]3(C)CCC([O-])=O)[C@]3(C)N=C\1[C@@H](CCC([O-])=O)[C@]3(C)CC(N)=O)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O OCNLJCZKGHKJGF-NQYRMHKHSA-H 58503 InChI=1S/C45H62N6O12.C10H12N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-6/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1 adcobdam cpd03917 MNXM877 adcobhex Adenosylcobyric acid C55H76CoN15O11 1182.219 ModelSEED 0 1 0 null 0 10000000 10000000 70:4.01;55:13.03 4:9.46;5:5.24;81:3.53;55:-3.66;78:-3.53;3:4.47 null null null CC1=C2N3[C@H]([C@H](CC(N)=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC(N)=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC(N)=O)C6(C)C)[Co--]345C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O AXZSUSWNAXMBBB-NQYRMHKHSA-L 58504 InChI=1S/C45H66N10O8.C10H12N5O3.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H14,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1 C06507 adcobhex CPD-691 cpd03918 MNXM90790 adocbi Adenosyl cobinamide C58H84CoN16O11 1240.3214 ModelSEED 1 1 0 null 0 10000000 10000000 46:14.28;55:12.88 3:4.34;4:9.46;78:-3.53;46:-3.5;5:5.23;83:3.72 null null null [H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co--]57(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc5c(N)ncnc15)N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O KQXSPGAEBZWHMC-QMUWONGRSA-M HMDB06903;HMDB06964 2480 InChI=1S/C48H73N11O8.C10H12N5O3.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1 C06508 adocbi ADENOSYLCOBINAMIDE cpd03919 MNXM856 adocbip Adenosyl cobinamide phosphate C58H83CoN16O14P 1318.2854 ModelSEED -1 1 0 null 0 10000000 10000000 70:6.77;69:1.76 2:4.34;3:9.46;89:3.73;86:-3.53;85:-9.19;4:5.23 null null null C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])([O-])=O MQCMBMUJJHSGIF-QMUWONGRSA-K HMDB12184 58502 InChI=1S/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43H,10-18,20-22H2,1-9H3,(H16,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1 C06509 adocbip ADENOSYLCOBINAMIDE-P cpd03920 MNXM1105 agdpcbi Adenosylcobinamide-GDP C68H95CoN21O21P2 1663.4907 ModelSEED -1 1 0 null 0 10000000 10000000 89:1.8;111:10.24;93:2.54 5:5.24;83:3.75;78:-3.53;3:4.35;4:9.38;111:-4.25 null null null [H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co--]57(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc5c(N)ncnc15)N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O IQTYKHRKNGVJEO-RRMAJTJESA-K HMDB12185 60487 InChI=1S/C58H86N16O18P2.C10H12N5O3.Co/c1-25(91-94(87,88)92-93(85,86)89-23-33-45(82)46(83)52(90-33)74-24-67-44-50(74)71-53(65)72-51(44)84)22-66-41(81)16-17-55(6)31(18-38(62)78)49-58(9)57(8,21-40(64)80)30(12-15-37(61)77)43(73-58)27(3)48-56(7,20-39(63)79)28(10-13-35(59)75)32(68-48)19-34-54(4,5)29(11-14-36(60)76)42(69-34)26(2)47(55)70-49;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-25,28-31,33,45-46,49,52,82-83H,10-18,20-23H2,1-9H3,(H19,59,60,61,62,63,64,65,66,68,69,70,71,72,73,75,76,77,78,79,80,81,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t25-,28-,29-,30-,31+,33-,45-,46-,49-,52-,55-,56+,57+,58+;4-,6-,7-,10-;/m11./s1 C06510 agdpcbi ADENOSYLCOBINAMIDE-GDP cpd03921 MNXM7408 Guattegaumerine Guattegaumerine C36H40N2O6 596 ModelSEED 0 1 0 null 0 5 4.56268 14:9.86;24:8.85;42:10.43 17:-6.34;6:7.69;42:-5.08;14:-5.08;33:8.23;24:-6.3 null null null COc1cc2CC[NH+]([C@@H](c2cc1O)Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]1[NH+](C)CCc2c1cc(O)c(c2)OC)C FDABVSXGAMFQQH-LOYHVIPDSA-P 5568 InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/p+2/t29-,30-/m1/s1 C06511 CPD-8925 cpd03922 MNXM9741 2'-Norberbamunine 2'-Norberbamunine C35H38N2O6 582 ModelSEED 0 1 0 null 0 -7.27 4.45823 14:10.46;24:8.59;41:9.9 6:7.86;33:9.12;41:-5.08;14:-5.08;17:-6.44;24:-6.3 null null null COc1cc2CC[NH2+][C@H](c2cc1O)Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]1[NH+](C)CCc2c1cc(O)c(c2)OC MLNXJBWXCQOCIN-URLMMPGGSA-P 845 InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-6-9-30(38)35(16-22)43-25-7-4-21(5-8-25)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3/p+2/t28-,29+/m0/s1 C06512 cpd03923 MNXM65226 Obamegine Obamegine C36H40N2O6 596 ModelSEED 2 1 0 null 0 10000000 10000000 37:8.77;13:9.38 34:8.25;24:-6.99;8:7.6;13:-5.43;19:-6.39;37:-6.3 null null null COc1cc2CC[NH+]([C@@H]3c2cc1Oc1c(O)c(OC)cc2c1[C@@H](Cc1ccc(c(c1)Oc1ccc(C3)cc1)O)[NH+](CC2)C)C XGEAUXVPBXUBKN-WUFINQPMSA-P 7714 InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/p+2/t27-,28+/m0/s1 C06513 cpd03924 MNXM42620 Aromoline Aromoline C36H40N2O6 596 ModelSEED 2 1 0 null 0 10000000 10000000 44:8.72;14:9.44;10:10.22 18:7.48;23:8.03;19:-6.35;44:-6.3;10:-5.2;14:-5.2 null null null COc1cc2CC[NH+]([C@@H]3c2cc1Oc1cc2[C@@H](Cc4ccc(Oc5cc(C3)ccc5O)cc4)[NH+](C)CCc2c(c1O)OC)C ZVVVPJJQRQNTAT-URLMMPGGSA-P 2842 InChI=1S/C36H38N2O6/c1-37-13-11-23-18-32(41-3)33-19-26(23)28(37)16-22-7-10-30(39)31(17-22)43-24-8-5-21(6-9-24)15-29-27-20-34(44-33)35(40)36(42-4)25(27)12-14-38(29)2/h5-10,17-20,28-29,39-40H,11-16H2,1-4H3/p+2/t28-,29+/m0/s1 C06514 cpd03925 MNXM60961 Magnoline Magnoline C36H40N2O6 596 ModelSEED 0 1 0 null 0 5 4.56268 14:9.86;24:8.85;42:10.43 17:-6.34;6:7.69;42:-5.08;14:-5.08;33:8.23;24:-6.3 null null null COc1cc2CC[NH+]([CH](c2cc1O)Cc1ccc(cc1)Oc1cc(ccc1O)C[CH]1[NH+](C)CCc2c1cc(O)c(c2)OC)C FDABVSXGAMFQQH-UHFFFAOYSA-P 6642 InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/p+2 C06515 cpd03926 MNXM5391 N-Norreticuline N-Norreticuline C18H21NO4 315 ModelSEED 0 1 0 null 0 -44.76 2.40529 13:10.41;21:9.82 14:-7.07;8:8.86;13:-5.08;22:-6.45;21:-5.1 null null null COc1ccc(cc1O)C[C@H]1[NH2+]CCc2c1cc(O)c(c2)OC FVEMXQCEJGGXJB-CQSZACIVSA-O 28658;18694;349 InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1/t14-/m1/s1 C06516 CPD-19605 cpd03927 MNXM2340 (S)-6-O-Methylnorlaudanosoline (S)-6-O-Methylnorlaudanosoline C17H19NO4 301 ModelSEED 0 1 0 null 0 -59.41 2.30863 21:8.5;22:12.71;13:10.21 8:9.22;21:-6.29;22:-6.26;14:-6.87;13:-5.08 null null null COc1cc2CC[NH2+][C@H](c2cc1O)Cc1ccc(c(c1)O)O RHMGJTZOFARRHB-UHFFFAOYSA-O 15944;12198;2223;27460;18762;410;57578 InChI=1S/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3/p+1 C05203;C06517 6-O-METHYLNORLAUDANOSOLINE cpd03928 MNXM722920 (S)-Nororientaline (S)-Nororientaline C18H21NO4 315 ModelSEED 0 1 0 null 0 -44.76 2.40529 13:9.91;22:10.49 21:-6.49;22:-5.07;13:-5.08;8:8.88;14:-7.1 null null null COc1cc2CC[NH2+][C@H](c2cc1O)Cc1ccc(c(c1)OC)O WQTCGADWPORGNB-AWEZNQCLSA-O 28594;18794;437;28611;18795;438 InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1/t14-/m0/s1 C06518;C06520 CPD-15799 cpd03929 MNXM9504 (S)-3'-Hydroxycoclaurine (S)-3'-Hydroxycoclaurine C17H19NO4 301 ModelSEED 0 1 0 null 0 -59.41 2.30863 21:8.5;22:12.71;13:10.21 8:9.22;21:-6.29;22:-6.26;14:-6.87;13:-5.08 null null null null cpd03930 MNXM722920 (S)-Norreticuline (S)-Norreticuline C18H21NO4 315 ModelSEED 0 1 0 null 0 -44.76 2.40529 13:10.41;21:9.82 14:-7.07;8:8.86;13:-5.08;22:-6.45;21:-5.1 null null null COc1ccc(cc1O)C[C@@H]1[NH2+]CCc2c1cc(O)c(c2)OC WQTCGADWPORGNB-AWEZNQCLSA-O 28594;18794;437;28611;18795;438 InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1/t14-/m0/s1 C06518;C06520 CPD-15799 cpd03931 MNXM47926 Cuskhygrine Cuskhygrine C13H24N2O 224 ModelSEED 0 1 0 null 0 40.5 2.00411 2:17.67 10:-8.61;3:7.83;12:6.92 null null null O=C(C[CH]1CCC[NH+]1C)C[CH]1CCC[NH+]1C ZEBIACKKLGVLFZ-TXEJJXNPSA-P HMDB30290 27920;23415;3963 InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/p+2/t11-,12+ C06521 cpd03932 MNXM12963 Strychnine Strychnine C21H22N2O2 334 ModelSEED 0 1 0 null 0 10000000 10000000 21:-3.33;8:7.07;7:-2.29 null null null O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CC[NH+]([C@H]1C4)C3 QMGVPVSNSZLJIA-FVWCLLPLSA-O 28973;26795;9293;90700 InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/p+1/t13-,16-,17-,19-,20-,21+/m0/s1 C06522 cpd03933 MNXM6484 Coniine Coniine C8H17N 127 ModelSEED 0 1 0 null 0 23.33 1.16127 3:10.58 null null null CCC[C@H]1CCCC[NH2+]1 NDNUANOUGZGEPO-QMMMGPOBSA-O HMDB30285 28322;23373;3860 InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/p+1/t8-/m0/s1 C06523 CPD-9425 cpd03934 MNXM5855 Nornicotine Nornicotine C9H12N2 148 ModelSEED 0 1 0 null 0 68.32 1.68092 10:3.12;4:10.21 null null null C1CC[CH]([NH2+]1)c1cccnc1 MYKUKUCHPMASKF-VIFPVBQESA-O HMDB01126 28313;25594;7634 InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2/p+1/t9-/m0/s1 C06524 CPD-2748 cpd03935 MNXM54885 Gentianine Gentianine C10H9NO2 175 ModelSEED 0 1 0 null 0 12.9 2.31183 12:3.01;11:-8.09 null null null C=Cc1cncc2c1CCOC2=O DFNZYFAJQPLJFI-UHFFFAOYSA-N 28981;24213;5317 InChI=1S/C10H9NO2/c1-2-7-5-11-6-9-8(7)3-4-13-10(9)12/h2,5-6H,1,3-4H2 C06525 cpd03936 MNXM2862 Quinine Quinine C20H25N2O2 325 ModelSEED 1 1 0 null 0 10000000 10000000 11:13.93 8:4.44;15:8.19;14:-7.01;11:-3.26 null null null C=C[C@H]1C[NH+]2CC[CH]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O LOUPRKONTZGTKE-WZBLMQSHSA-O HMDB14611 137041;15854;127176;15001;26499;355947;569215;602929;8723 InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/p+1/t13-,14-,19-,20+/m0/s1 C06526 QUININE cpd03937 MNXM21436 Quinidine Quinidine C20H25N2O2 325 ModelSEED 1 1 0 null 0 10000000 10000000 11:13.93 8:4.44;15:8.19;14:-7.01;11:-3.26 null null null C=C[C@H]1C[NH+]2CC[CH]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O LOUPRKONTZGTKE-LHHVKLHASA-O HMDB15044 28593;127150;26494;355477;529982;595841;597286;604323;8719 InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/p+1/t13-,14-,19+,20-/m0/s1 C06527 CPD-9846 cpd03938 MNXM46804 Cinchonine Cinchonine C19H23N2O 295 ModelSEED 1 1 0 null 0 10000000 10000000 8:13.93 8:-3.27;2:8.2;19:4.3 null null null C=C[C@H]1C[NH+]2CC[CH]1C[C@@H]2[C@H](c1ccnc2c1cccc2)O KMPWYEUPVWOPIM-QAMTZSDWSA-O 27509;23241;3704;622763 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/p+1/t13-,14-,18+,19-/m0/s1 C06528 CPD-9847 cpd03939 MNXM47909 Cupreine Cupreine C19H23N2O2 311 ModelSEED 1 1 0 null 0 10000000 10000000 23:9.67;8:13.97 19:4.46;2:8.18;23:-5.49;8:-3.26 null null null C=C[C@H]1C[NH+]2CC[CH]1C[C@H]2[C@@H](c1ccnc2c1cc(O)cc2)O VJFMSYZSFUWQPZ-MBZVMHRFSA-O 28582;23413;3959 InChI=1S/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,12-13,18-19,22-23H,1,6,8-9,11H2/p+1/t12-,13-,18+,19+/m0/s1 C06530 cpd03940 MNXM41289 alpha-Erythroidine alpha-Erythroidine C16H19NO3 273 ModelSEED 0 1 0 null 0 10000000 10000000 19:-7.15;17:-3.05;3:6.18 null null null CO[C@H]1C=CC2=CC[NH+]3[C@]2(C1)C1=CC(=O)OC[C@H]1CC3 IXPDLJKEPLTCOU-FFSVYQOJSA-O 27674;10277;22451 InChI=1S/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,8,11,13H,4,6-7,9-10H2,1H3/p+1/t11-,13+,16+/m1/s1 C06531 cpd03941 MNXM44089 beta-Erythroidine beta-Erythroidine C16H19NO3 273 ModelSEED 0 1 0 null 0 10000000 10000000 17:-3.05;3:6.1;19:-7.13 null null null CO[C@H]1C=CC2=CC[NH+]3[C@]2(C1)C1=C(CC3)COC(=O)C1 PXWINCSLFXUWBZ-BBRMVZONSA-O 27795;10416;22839 InChI=1S/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,13H,4,6-10H2,1H3/p+1/t13-,16-/m0/s1 C06532 cpd03942 MNXM12584 Papaverine Papaverine C20H21NO4 339 ModelSEED 0 1 0 null 0 -2 2.86442 8:6.28;13:-7.64;22:-6.99;14:-9.03;23:-6.23 null null null COc1ccc(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC XQYZDYMELSJDRZ-UHFFFAOYSA-N HMDB15245 28241;25852;7918 InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 C06533 CPD-15742 cpd03943 MNXM156516 Heroin Heroin C21H23NO5 369 ModelSEED 0 1 0 null 0 10000000 10000000 25:-6.75;18:8.4;8:-8;27:-7.31 null null null CC(=O)O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2[NH+](CC3)C)ccc1OC(=O)C GVGLGOZIDCSQPN-PVHGPHFFSA-O 27808;24528;5680 InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/p+1/t14-,15+,17-,20-,21-/m0/s1 C06534 cpd03944 MNXM12688 Physostigmine Physostigmine C15H21N3O2 275 ModelSEED 0 1 0 null 0 -9.15 3.74997 17:14.77 17:-2.41;8:-1.24;9:6.69 null null null CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C PIJVFDBKTWXHHD-HIFRSBDPSA-N HMDB15116 27953;26108;8187 InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1 C06535 CPD-12048 cpd03945 MNXM4609 Harmaline Harmaline C13H14N2O 214 ModelSEED 0 1 0 null 0 59.35 2.59943 7:14.95 12:6.46;15:-6.64 null null null COc1ccc2c(c1)[nH]c1c2CCN=C1C RERZNCLIYCABFS-UHFFFAOYSA-O HMDB30310 28172;24475;5621 InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3/p+1 C06536 CPD-9939 cpd03946 MNXM8697 Harmalol Harmalol C12H10N2O 198 ModelSEED 0 1 0 null 0 58.6 2.54968 15:9.4;7:14.4 13:6.16;15:-5.53 null null null Oc1ccc2c(c1)[nH]c1c2CCN=C1C RHVPEFQDYMMNSY-UHFFFAOYSA-O HMDB29838 27943;24476;5622 InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3/p+1 C06537 CPD-9938 cpd03947 MNXM7410 Harmine Harmine C13H12N2O 212 ModelSEED 0 1 0 null 0 73.25 2.58594 7:13.54 12:6.15;15:-6.47 null null null COc1ccc2c(c1)[nH]c1c2ccnc1C BXNJHAXVSOCGBA-UHFFFAOYSA-N HMDB30311 28121;24477;5624 InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 C06538 CPD-9940 cpd03948 MNXM80690 Reserpine Reserpine C33H40N2O9 608 ModelSEED 0 1 0 null 0 -128.86 4.68791 18:19.97;7:16.29 39:-6.08;41:-7.46;28:-2.94;33:-6.97;22:-6.55;12:7.3 null null null COc1ccc2c(c1)[nH]c1c2CC[NH+]2[C@@H]1C[C@H]1[C@@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC QEVHRUUCFGRFIF-MDEJGZGSSA-O HMDB14351 28487;26531;8808 InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/p+1/t18-,22+,24-,27-,28+,31+/m1/s1 C06539 cpd03949 MNXM80687 Rescinnamine Rescinnamine C35H42N2O9 634 ModelSEED 0 1 0 null 0 -108.08 4.73142 18:19.97;7:16.29 41:-6.05;22:-6.51;28:-2.94;45:-7.38;33:-6.91;12:7.3 null null null COc1ccc2c(c1)[nH]c1c2CC[NH+]2[C@@H]1C[C@H]1[C@@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC SZLZWPPUNLXJEA-QEGASFHISA-O HMDB15311 28572;26530;8807;92923 InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/p+1/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1 C06540 cpd03950 MNXM49168 Deserpidine Deserpidine C32H38N2O8 578 ModelSEED 0 1 0 null 0 -104.03 4.43709 6:16.37;14:19.97 3:7.57;23:-2.88;39:-8.43;38:-7.38;31:-6.83;37:-6.22 null null null COC(=O)[C@@H]1[C@@H](OC)[C@@H](C[C@H]2[C@@H]1C[C@H]1[NH+](C2)CCc2c1[nH]c1c2cccc1)OC(=O)c1cc(OC)c(c(c1)OC)OC CVBMAZKKCSYWQR-WCGOZPBSSA-O HMDB15221 27478;23645;4444 InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/p+1/t18-,21+,23-,26-,27+,30+/m1/s1 C06541 cpd03951 MNXM2966 Ajmaline Ajmaline C20H27N2O2 327 ModelSEED 1 1 0 null 0 10000000 10000000 23:14.36;20:13.32 7:0.88;23:-3.1;11:7.4;20:-3.52 null null null CC[C@H]1[C@@H]2C[CH]3[NH+]([C@@H]1O)[C@@H]1[CH]2[C@@H](O)[C@]2([C@H]3N(C)c3c2cccc3)C1 CJDRUOGAGYHKKD-HEFSZTOGSA-O HMDB15495 28462;22275;2525;40717;58567 InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/p+1/t10-,11-,14-,15-,16?,17-,18+,19+,20+/m0/s1 C06542 CPD-14751 cpd03952 MNXM7774 Solanidine Solanidine C27H43NO 397 ModelSEED 0 1 0 null 0 35.6 8.20892 13:18.2 21:8.59;13:-1.4 null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@@H]2[NH+]3C[C@H](CC2)C)C)C1)C JVKYZPBMZPJNAJ-OQFNDJACSA-O HMDB03236 28374;26720;9187 InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/p+1/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 C06543 CPD-9217 cpd03953 MNXM88790 Veratridine Veratridine C36H51NO11 673 ModelSEED 0 1 0 null 0 10000000 10000000 25:15.12;27:13.23;14:12.55;32:14.5;18:13.97;20:11.13 28:7.57;14:-3.47;27:-3.78;18:-3.49;25:-3.25;32:-3.48 null null null COc1ccc(cc1OC)C(=O)O[CH]1CCC2([CH]3[C@]1(O)O[C@]12C[C@@]2([C@@]([CH]1CC3)(O)C[C@@H]([C@]1([CH]2C[NH+]2C[CH](C)CC[CH]2[C@@]1(C)O)O)O)O)C FVECELJHCSPHKY-YFUMOZOISA-O 28051;27281;9952 InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/p+1/t19-,23-,24-,25-,26-,27-,28-,30-,31+,32+,33+,34+,35-,36-/m0/s1 C06544 cpd03954 MNXM47580 Conessine Conessine C24H41N2 357 ModelSEED 1 1 0 null 0 10000000 10000000 11:8.95;24:10.18 null null null C[NH+]([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H]([NH+](C2)C)C)C1)C)C GPLGAQQQNWMVMM-MYAJQUOBSA-P 27965;23369;3853 InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/p+2/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1 C06545 cpd03955 MNXM12238 Mescaline Mescaline C11H18NO3 212 ModelSEED 1 1 0 null 0 -45.9 1.82278 15:9.77;8:-7.11;4:-8.34;6:-6.3 null null null COc1cc(CC[NH3+])cc(c1OC)OC RHCSKNNOAZULRK-UHFFFAOYSA-O 28346;25202;6776 InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3/p+1 C06546 cpd03956 MNXM977 Ethylene Ethylene C2H4 28 ModelSEED 0 1 0 null 0 17.42 1.06658 null null null C=C VGGSQFUCUMXWEO-UHFFFAOYSA-N HMDB29594 38985 18153;14230;24000;4899 InChI=1S/C2H4/c1-2/h1-2H2 C06547 CPD-9892;ETHYLENE-CMPD cpd03957 MNXM2550 Ethylene oxide Ethylene oxide C2H4O 44 ModelSEED 0 1 0 null 0 -15.84 1.86849 3:-2.91 null null null O1CC1 IAYPIBMASNFSPL-UHFFFAOYSA-N 38987 27561;24001;4900 InChI=1S/C2H4O/c1-2-3-1/h1-2H2 C06548 CPD-19003 cpd03958 MNXM16167 Arsonoacetate Arsonoacetate C2H3AsO5 182 ModelSEED -2 1 0 null 0 10000000 10000000 4:8.55;7:2.85;3:4.19 null null null [O-]C(=O)C[As](=O)(O)[O-] SIYRQHPXBLWQRE-UHFFFAOYSA-L 28506;22639;2847;63474 InChI=1S/C2H5AsO5/c4-2(5)1-3(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-2 C06550 CPD-762 cpd03959 MNXM2101 atrz Atrazine C8H14ClN5 215 ModelSEED 0 1 0 null 0 55.03 2.36981 4:19.12 8:-4.36;2:2;4:-5.92 null null null CCNc1nc(NC(C)C)nc(n1)Cl MXWJVTOOROXGIU-UHFFFAOYSA-N HMDB41830 15930;13865;22672;2916;49479 InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) C06551 atrz ATRAZINE cpd03960 MNXM1528 hatrz Hydroxyatrazine C8H15N5O 197 ModelSEED 0 1 0 null 0 20.91 2.33534 4:19.72;10:16.16 10:-5.25;8:1.75;4:-5.94;3:-5.02 null null null CCNc1nc(NC(C)C)nc(=O)[nH]1 NFMIMWNQWAWNDW-UHFFFAOYSA-N HMDB62766 18316;11942;20297;5800 InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) C06552 hatrz HYDROXYATRAZINE cpd03961 MNXM1761 N-Isopropylammelide N-Isopropylammelide C6H10N4O2 170 ModelSEED 0 1 0 null 0 -29.06 2.15375 10:12.32;9:10.31 3:-7.15;2:-0.67 null null null CC(Nc1nc(O)nc(=O)[nH]1)C DBFMBHXVWIURSV-UHFFFAOYSA-N 17247;12603;21741;7300 InChI=1S/C6H10N4O2/c1-3(2)7-4-8-5(11)10-6(12)9-4/h3H,1-2H3,(H3,7,8,9,10,11,12) C06553 N-ISOPROPYLAMMELIDE cpd03962 MNXM1147 Cyanuric acid Cyanuric acid C3H3N3O3 129 ModelSEED 0 1 0 null 0 -78.84 2.09329 4:9.59;9:12.76;8:11.48 2:-4.8 null null null O=c1[nH]c(=O)[nH]c(=O)[nH]1 ZFSLODLOARCGLH-UHFFFAOYSA-N HMDB41861 17696;23439;38028;14042;3983 InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9) C06554 CPD-19468;CYANURIC-ACID cpd03963 MNXM1545 Biuret Biuret C2H5N3O2 103 ModelSEED 0 1 0 null 0 -85.12 1.38672 3:18.77;2:11.5 2:-4.46;3:-1.01 null null null NC(=O)NC(=O)N OHJMTUPIZMNBFR-UHFFFAOYSA-N 18138;13916;22903;3135 InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7) C06555 CPD-809 cpd03964 MNXM3579 Deisopropylatrazine Deisopropylatrazine C5H8ClN5 173 ModelSEED 0 1 0 null 0 48.79 2.1935 4:19.42 2:2.21;8:-4.18;4:-5.39 null null null CCNc1nc(N)nc(n1)Cl IVENSCMCQBJAKW-UHFFFAOYSA-N 27399;23597;4374 InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) C06556 CPD-805 cpd03965 MNXM4358 Deisopropylhydroxyatrazine Deisopropylhydroxyatrazine C5H9N5O 155 ModelSEED 0 1 0 null 0 14.67 2.15621 10:16.18 3:-4.86;8:1.93;10:-5.25 null null null CCNc1nc(N)[nH]c(=O)n1 XRVCXZWINJOORX-UHFFFAOYSA-N 28363;23599;4376 InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11) C06557 CPD-806 cpd03966 MNXM722876 2,4-Dihydroxy-6-(N'-ethyl)amino-1,3,5-triazine 2,4-Dihydroxy-6-(N'-ethyl)amino-1,3,5-triazine C5H8N4O2 156 ModelSEED 0 1 0 null 0 -28.87 2.1418 10:12.32;9:10.31 3:-7.12;2:-0.64 null null null CCNc1nc(O)nc(=O)[nH]1 ROQZMDOASJFFKV-UHFFFAOYSA-N InChI=1S/C5H7N4O2/c1-2-6-3-7-4(10)9-5(11)8-3/h2H2,1H3,(H2-,6,7,8,9,10,11)/q-1 cpd03967 MNXM5709 Deethylatrazine Deethylatrazine C6H10ClN5 187 ModelSEED 0 1 0 null 0 48.6 2.20517 4:19.22 2:2.18;4:-5.9;8:-4.21 null null null CC(Nc1nc(N)nc(n1)Cl)C DFWFIQKMSFGDCQ-UHFFFAOYSA-N HMDB33249 28212;23581;4355 InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) C06559 CPD-801 cpd03968 MNXM5564 Deisopropyldeethylatrazine Deisopropyldeethylatrazine C3H4ClN5 145 ModelSEED 0 1 0 null 0 42.36 2.20347 4:19.62 3:-4.04;2:2.38;4:-5.38 null null null Nc1nc(N)nc(n1)Cl FVFVNNKYKYZTJU-UHFFFAOYSA-N 27726;23598;4375 InChI=1S/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9) C06560 CPD-9356 cpd03969 MNXM1208 Isosalipurpol Isosalipurpol C15H12O5 272 ModelSEED 0 1 0 null 0 -105.44 2.27583 14:8.64;5:18.83;10:10.07;20:9.21;8:7.07 6:-7.59;20:-6.35;8:-6.32;10:-6.32;14:-7.03 null null null Oc1ccc(cc1)/C=C/C(=O)c1c(O)cc(cc1O)O HMDB29631 134316;134386;15413;10785;14641;19219;6055;77645 C06561 APIGENIN cpd03970 MNXM3385 Cianidanol Cianidanol C15H14O6 290 ModelSEED 0 1 0 null 0 -158.3 2.42596 20:9.01;18:12.45;15:8.39;9:14.32;21:10.74 3:-6.7;20:-6.08;18:-6.29;9:-3.17;21:-6.03;15:-6.3 null null null Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H](Cc2c(c1)O)O PFTAWBLQPZVEMU-DZGCQCFKSA-N HMDB02780;HMDB37953 15600;10862;18;18443;33992 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 C06562;C14079;C17590 CPD-19097;CPD-1961 cpd03971 MNXM1476 Genistein Genistein C15H10O5 270 ModelSEED 0 1 0 null 0 -108.04 2.33062 13:7.25;20:8.96;12:11.24 13:-7.04;10:-7.91;12:-3.83;20:-6 null null null [O-]c1cc(O)c2c(c1)occ(c2=O)c1ccc(cc1)O TZBJGXHYKVUXJN-UHFFFAOYSA-M HMDB03217 28088;24204;42763;5302;74224 InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H/p-1 C06563 CPD-3141 cpd03972 MNXM2027 Penicillin N Penicillin N C14H20N3O6S 358 ModelSEED -1 1 0 null 0 -199.54 1.8467 10:14.94;23:1.82;13:3.13 10:-4.69;1:-6.11;22:9.23 null null null O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C)CCC[C@H](C(=O)[O-])[NH3+] MIFYHUACUWQUKT-GPUHXXMPSA-M 18203;14744;25867;7964;58408 InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-1/t6-,8-,9+,11-/m1/s1 C06564 PENICILLIN-N cpd03973 MNXM2012 DAOC DAOC C14H18N3O6S 356 ModelSEED -1 1 0 null 0 -182.87 1.92382 23:1.84;7:14.91;14:3.82 2:-6.36;22:9.23;7:-4.7 null null null O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C)CCC[C@H](C(=O)[O-])[NH3+] NNQIJOYQWYKBOW-JWKOBGCHSA-M 18229;14097;4334;58415 InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/p-1/t7-,9-,12-/m1/s1 C06565 DEACETOXYCEPHALOSPORIN-C cpd03974 MNXM8386 Cephamycin C Cephamycin C C16H21N4O9S 445 ModelSEED -1 1 0 null 0 -289.68 2.16846 6:13.73;25:14.69;29:1.64;18:3.64 25:-1.2;3:-6.96;6:-6.09;7:-3.71;28:9.23 null null null CO[C@@]1(NC(=O)CCC[C@H](C(=O)[O-])[NH3+])C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])COC(=O)N LXWBXEWUSAABOA-VXSYNFHWSA-M 3543 InChI=1S/C16H22N4O9S/c1-28-16(19-9(21)4-2-3-8(17)11(22)23)13(26)20-10(12(24)25)7(5-29-15(18)27)6-30-14(16)20/h8,14H,2-6,17H2,1H3,(H2,18,27)(H,19,21)(H,22,23)(H,24,25)/p-1/t8-,14-,16+/m1/s1 C06566 CPD-9123 cpd03975 MNXM5246 O-Carbamoyl-deacetylcephalosporin C O-Carbamoyl-deacetylcephalosporin C C15H19N4O8S 415 ModelSEED -1 1 0 null 0 -265.16 2.09622 21:15.03;13:3.65;27:1.84;10:14.52 21:-1.2;26:9.23;10:-4.7;1:-6.42 null null null O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])COC(=O)N)CCC[C@H](C(=O)[O-])[NH3+] LSRDVUINCBDNAZ-JWKOBGCHSA-M 7678 InChI=1S/C15H20N4O8S/c16-7(13(22)23)2-1-3-8(20)18-9-11(21)19-10(14(24)25)6(4-27-15(17)26)5-28-12(9)19/h7,9,12H,1-5,16H2,(H2,17,26)(H,18,20)(H,22,23)(H,24,25)/p-1/t7-,9-,12-/m1/s1 C06568 CPD-9124 cpd03976 MNXM5030 7a-Hydroxy-o-carbamoyl-deacetylcephalosporin C 7a-Hydroxy-o-carbamoyl-deacetylcephalosporin C C15H19N4O9S 431 ModelSEED -1 1 0 null 0 -304.33 2.13067 15:3.57;23:15.07;7:14.56;8:10.87;28:1.73 27:9.22;23:-1.2;7:-6.08;2:-6.68;8:-4.61 null null null NC(=O)OCC1=C(C(=O)[O-])N2[C@H](SC1)[C@](C2=O)(O)NC(=O)CCC[C@H](C(=O)[O-])[NH3+] JMCGENBWRIPSAH-LNSLMCEBSA-M 2286 InChI=1S/C15H20N4O9S/c16-7(10(21)22)2-1-3-8(20)18-15(27)12(25)19-9(11(23)24)6(4-28-14(17)26)5-29-13(15)19/h7,13,27H,1-5,16H2,(H2,17,26)(H,18,20)(H,21,22)(H,23,24)/p-1/t7-,13-,15+/m1/s1 C06569 CPD-9125 cpd03977 MNXM97613 Tetracycline Tetracycline C22H23N2O8 443 ModelSEED -1 1 0 null 0 -189.03 4.71728 7:12.53;32:14.09;25:18.49;31:11.44;16:4.41;12:3.66 25:-0.84;7:-4.22;32:-3.33;31:-3.72;10:7.66;16:-7.23 null null null NC(=O)C1=C([O-])[C@@H]([NH+](C)C)[C@H]2[C@](C1=O)(O)C(=O)[CH]1[C@H](C2)[C@](C)(O)c2c(C1=O)c(O)ccc2 OFVLGDICTFRJMM-WESIUVDSSA-N HMDB14897 27902;26894;45729;9474;71392;77932 InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 C06570 ttrcyc CPD0-1414 cpd03978 MNXM46525 Chlortetracycline Chlortetracycline C22H22ClN2O8 477 ModelSEED -1 1 0 null 0 -194.39 4.75646 28:13.95;20:11.25;25:4.12;22:3.38;26:18.15;31:12.52 31:-4.22;28:-3.39;26:-1.09;20:-3.72;30:7.66;25:-7.35 null null null C[NH+]([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1C[C@H]1[CH](C2=O)C(=O)c2c([C@@]1(C)O)c(Cl)ccc2O)O)[O-])C CYDMQBQPVICBEU-XRNKAMNCSA-M 133598;27644;23164;3653 InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/p-1/t7-,8-,15-,21-,22-/m0/s1 C06571 CPD-19258 cpd03979 MNXM65069 Nystatin Nystatin C47H75NO17 925 ModelSEED 0 1 0 null 0 -441.69 4.48939 25:3.62;16:14.09;7:13.64;36:14.53;59:13;24:14.97 16:-3.34;39:-3.09;12:9.12;36:-3.13;24:-2.96;59:-2.98 null null null O[CH]1CC[CH](O)[CH](O)CC(=O)C[CH](O)[CH](C(=O)[O-])[CH](O)C[CH](/C=C/C=C/C=C/C=C/CC/C=C/C=C/[CH]([CH]([CH]([CH](OC(=O)C[CH](C[CH](C1)O)O)C)C)O)C)O[CH]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)[NH3+])O ZDFDJJJGIRGMBE-AFARJNEBSA-N HMDB14784 7660 InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-35(65-47-45(60)42(48)44(59)30(4)64-47)26-39(56)41(46(61)62)38(55)24-34(52)23-37(54)36(53)20-19-31(49)21-32(50)22-33(51)25-40(57)63-29(3)28(2)43(27)58/h5-6,8,10-18,27-33,35-39,41-45,47,49-51,53-56,58-60H,7,9,19-26,48H2,1-4H3,(H,61,62)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27?,28?,29?,30-,31?,32?,33?,35?,36?,37?,38?,39?,41?,42+,43?,44-,45+,47?/m1/s1 C06572 cpd03980 MNXM41978 Amphotericin B Amphotericin B C47H73NO17 923 ModelSEED 0 1 0 null 0 -429.16 5.40076 65:9.11;38:14.15;27:13.68;11:3.58;31:14.69;14:13.05 38:-3.34;37:-3.09;27:-3.6;33:12.03;65:-2.98;31:-3.11 null null null O[C@@H]1CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@H]([C@@H](O2)C[C@H](/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H]([C@H]([C@H]([C@@H](OC(=O)C[C@@H](C1)O)C)C)O)C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)[NH3+])O)C(=O)[O-] APKFDSVGJQXUKY-INPOYWNPSA-N HMDB14819 2682;106303;566395 InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1 C06573 CPD-17211 cpd03981 MNXM152246 Ampicillin Ampicillin C16H18N3O4S 348 ModelSEED -1 1 0 null 0 -81.41 1.99429 13:14.61;11:2.74 19:6.74;3:-6.11;13:-4.97 null null null [NH3+][C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C AVKUERGKIZMTKX-NJBDSQKTSA-N HMDB14559;HMDB30484 28971;22536;2683;40648;45042;50658 InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 C06574 CPD-9195 cpd03982 MNXM8981 p-Cymene p-Cymene C10H14 134 ModelSEED 0 1 0 null 0 31.43 1.26217 null null null Cc1ccc(cc1)C(C)C HFPZCAJZSCWRBC-UHFFFAOYSA-N HMDB05805 28768;10624;25825 InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3 C06575 CPD-1001 cpd03983 MNXM5878 p-Cumic alcohol p-Cumic alcohol C10H14O 150 ModelSEED 0 1 0 null 0 -8.48 0.899454 11:15 11:-2.8 null null null OCc1ccc(cc1)C(C)C OIGWAXDAPKFNCQ-UHFFFAOYSA-N HMDB31817 27628;10622;25823 InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3 C06576 CPD-1002 cpd03984 MNXM5879 Cuminaldehyde Cuminaldehyde C10H12O 148 ModelSEED 0 1 0 null 0 -0.55 0.9327 11:-7.1 null null null O=Cc1ccc(cc1)C(C)C WTWBUQJHJGUZCY-UHFFFAOYSA-N HMDB02214 28671;10623;25824 InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3 C06577 CPD-1003 cpd03985 MNXM4764 p-Cumate p-Cumate C10H11O2 163 ModelSEED -1 1 0 null 0 -53.25 0.924854 11:4.23 null null null CC(c1ccc(cc1)C(=O)[O-])C CKMXAIVXVKGGFM-UHFFFAOYSA-M HMDB35268 25822;28122;10621;23411 InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)/p-1 C06578 CPD-1004 cpd03986 MNXM2354 cis-2,3-Dihydroxy-2,3-dihydro-p-cumate cis-2,3-Dihydroxy-2,3-dihydro-p-cumate C10H13O4 197 ModelSEED -1 1 0 null 0 -124.69 1.19755 11:14.71;6:13.38;13:4.43 6:-3.4;11:-3.46 null null null CC(C1=CC=C([C@H]([C@H]1O)O)C(=O)[O-])C BUZNWVREDOAOGD-DTWKUNHWSA-M 18242;10466;12805;23281;23302;58420 InChI=1S/C10H14O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,8-9,11-12H,1-2H3,(H,13,14)/p-1/t8-,9+/m0/s1 C06579 CPD-1005 cpd03987 MNXM2316 2,3-Dihydroxy-p-cumate 2,3-Dihydroxy-p-cumate C10H11O4 195 ModelSEED -1 1 0 null 0 -132.21 1.36107 11:13.34;13:2.76;6:10.17 6:-6.09;11:-6.62 null null null CC(c1ccc(c(c1O)O)C(=O)[O-])C ZHDLAGPONFNQMZ-UHFFFAOYSA-M 16725;884;36647;11425;19318 InChI=1S/C10H12O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,11-12H,1-2H3,(H,13,14)/p-1 C06580 CPD-1006 cpd03988 MNXM35122 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate C10H10O6 226 ModelSEED -2 1 0 null 0 -190.79 1.31059 8:4.19;11:3.34;7:11.64 14:-6.49;7:-7.01 null null null CC(C(=O)C/C=C(\C(=O)C(=O)[O-])/C(=O)[O-])C QIADQBIXDULDTJ-XYMCEGRYSA-L 28977;1120;19601;79383 InChI=1S/C10H12O6/c1-5(2)7(11)4-3-6(9(13)14)8(12)10(15)16/h3-5,12H,1-2H3,(H,13,14)(H,15,16)/p-2/b4-3-,8-6- C06581 CPD-1007 cpd03989 MNXM3465 2-Hydroxy-6-oxo-7-methylocta-2,4-dienoate 2-Hydroxy-6-oxo-7-methylocta-2,4-dienoate C9H11O4 183 ModelSEED -1 1 0 null 0 -109.04 1.10445 12:3.9;11:11.96 11:-5.99;4:-5.46 null null null CC(C(=O)/C=C\CC(=O)C(=O)[O-])C OEUMAONYVQQDBW-HMRFFJRGSA-M 28961;1138;19620;79380;83171 InChI=1S/C9H12O4/c1-6(2)7(10)4-3-5-8(11)9(12)13/h3-6,11H,1-2H3,(H,12,13)/p-1/b4-3-,8-5+ C06582 cpd03990 MNXM6875 4-Chlorobiphenyl 4-Chlorobiphenyl C12H9Cl 188 ModelSEED 0 1 0 null 0 57.84 1.64106 null null null Clc1ccc(cc1)c1ccccc1 FPWNLURCHDRMHC-UHFFFAOYSA-N 27757;1805;20336 InChI=1S/C12H9Cl/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H C06584 cpd03991 MNXM5360 cis-2,3-Dihydro-2,3-dihydroxy-4'-chlorobiphenyl cis-2,3-Dihydro-2,3-dihydroxy-4'-chlorobiphenyl C12H11ClO2 222 ModelSEED 0 1 0 null 0 -19.64 1.6579 13:14.82;8:13.41 13:-3.27;8:-3.42 null null null O[C@H]1[C@@H](O)C=CC=C1c1ccc(cc1)Cl AUTJOUWLKSMLFP-NWDGAFQWSA-N 28974;10463;23278 InChI=1S/C12H11ClO2/c13-9-6-4-8(5-7-9)10-2-1-3-11(14)12(10)15/h1-7,11-12,14-15H/t11-,12+/m0/s1 C06585 cpd03992 MNXM6854 2,3-Dihydroxy-4'-chlorobiphenyl 2,3-Dihydroxy-4'-chlorobiphenyl C12H9ClO2 220 ModelSEED 0 1 0 null 0 -21.12 1.91803 8:8.56;13:12.34 8:-6.39;13:-6.3 null null null Clc1ccc(cc1)c1cccc(c1O)O DVSRTUCUOATCJD-UHFFFAOYSA-N 28979;19317;883 InChI=1S/C12H9ClO2/c13-9-6-4-8(5-7-9)10-2-1-3-11(14)12(10)15/h1-7,14-15H C06586 cpd03993 MNXM91899 2-Hydroxy-6-oxo-6-(4'-chlorophenyl)-hexa-2,4-dienoate 2-Hydroxy-6-oxo-6-(4'-chlorophenyl)-hexa-2,4-dienoate C12H8ClO4 251 ModelSEED -1 1 0 null 0 -82.13 1.52625 15:11.06;16:3.27 15:-6.36;6:-7.3 null null null O/C(=C\C=C\C(=O)C(=O)[O-])/c1ccc(cc1)Cl BKVFPMUIZMNOHF-VZLSHGEGSA-M InChI=1S/C12H9ClO4/c13-9-6-4-8(5-7-9)10(14)2-1-3-11(15)12(16)17/h1-7,15H,(H,16,17)/p-1/b2-1-,11-3- C06587 cpd03994 MNXM2809 Biphenyl Biphenyl C12H10 154 ModelSEED 0 1 0 null 0 66.88 1.77665 null null null c1ccc(cc1)c1ccccc1 ZUOUZKKEUPVFJK-UHFFFAOYSA-N HMDB34437 17097;13909;22887;3113;41238 InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H C06588 BIPHENYL cpd03995 MNXM2294 cis-2,3-Dihydro-2,3-dihydroxybiphenyl cis-2,3-Dihydro-2,3-dihydroxybiphenyl C12H12O2 188 ModelSEED 0 1 0 null 0 -14.28 1.56784 8:13.42;13:14.82 13:-3.27;8:-3.42 null null null O[C@H]1[C@@H](O)C=CC=C1c1ccccc1 UMAHGMFKBJHGME-NWDGAFQWSA-N 32922;10861;23279 InChI=1S/C12H12O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,11-14H/t11-,12+/m0/s1 C06589 CIS-3-PHENYLCYCLOHEXA-35-DIENE-12-DIOL cpd03996 MNXM7590 NDP-N-methyl-L-glucosamine NDP-N-methyl-L-glucosamine C12H22NO14P2R 467 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)*)[O-])[O-])[C@H]([C@@H]([C@H]1O)O)[NH2+]C 7429 C06592 cpd03997 MNXM8579 epsilon-Caprolactam epsilon-Caprolactam C6H11NO 113 ModelSEED 0 1 0 null 0 -22.32 1.41937 3:14.99 3:-0.34 null null null O=C1CCCCCN1 JBKVHLHDHHXQEQ-UHFFFAOYSA-N HMDB62769 28579;10555;23936 InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8) C06593 CPD-883 cpd03998 MNXM4214 Trichlorobenzene A Trichlorobenzene A C6H3Cl3 180 ModelSEED 0 1 0 null 0 15.42 1.67113 null null null Clc1ccc(c(c1)Cl)Cl PBKONEOXTCPAFI-UHFFFAOYSA-N 28222;18861;483 InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H C06594 124-TCB cpd03999 MNXM6187 Benzene hexachloride Benzene hexachloride C6H6Cl6 288 ModelSEED 0 1 0 null 0 -20.64 4.38202 null null null Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@@H]([C@@H]([C@H]1Cl)Cl)Cl JLYXXMFPNIAWKQ-CDRYSYESSA-N HMDB14575;HMDB59785 28428;22757;3071;32888;10567;24184;6473 InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6- C06988;C07075 GAMMA-HCH cpd04000 MNXM5995 gamma-Pentachlorocyclohexene gamma-Pentachlorocyclohexene C6H5Cl5 252 ModelSEED 0 1 0 null 0 -0.98 2.98818 null null null Cl[C@@H]1C=C(Cl)[C@@H]([C@H]([C@H]1Cl)Cl)Cl MQYAVRUCONBHOR-JSTMLOLSSA-N 10576 InChI=1S/C6H5Cl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4-6H/t2-,4+,5+,6+/m1/s1 C06596 GAMMA-PENTACHLOROCYCLOHEXANE cpd04001 MNXM3125 1,3,4,6-Tetrachloro-1,4-cyclohexadiene 1,3,4,6-Tetrachloro-1,4-cyclohexadiene C6H4Cl4 216 ModelSEED 0 1 0 null 0 18.68 1.92704 null null null ClC1=C[C@@H](Cl)C(=C[C@H]1Cl)Cl HKAJKOBDBFGGIU-AWFVSMACSA-N 18904;513 InChI=1S/C6H4Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-3,6H/t3-,6-/m1/s1 C06597 CPD-15 cpd04002 MNXM3439 2,4,5-Trichloro-2,5-cyclohexadiene-1-ol 2,4,5-Trichloro-2,5-cyclohexadiene-1-ol C6H5Cl3O 198 ModelSEED 0 1 0 null 0 -14.54 1.50637 4:13.33 4:-3.53 null null null ClC1=C[CH](Cl)C(=C[CH]1O)Cl KRQUJBMPSDPYMT-UHFFFAOYSA-N 28989;19329;895 InChI=1S/C6H5Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-3,6,10H C06598 245-DNOL cpd04003 MNXM4960 2,5-Dichloro-2,5-cyclohexadiene-1,4-diol 2,5-Dichloro-2,5-cyclohexadiene-1,4-diol C6H6Cl2O2 180 ModelSEED 0 1 0 null 0 -47.76 1.35279 4:13.02;10:13.63 4:-3.53;10:-3.53 null null null O[CH]1C=C(Cl)[CH](C=C1Cl)O CPXFTNFOQXXRBF-UHFFFAOYSA-N 28975;19372;930 InChI=1S/C6H6Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,5-6,9-10H C06599 25-DDOL cpd04004 MNXM2915 2,5-Dichlorohydroquinone 2,5-Dichlorohydroquinone C6H4Cl2O2 178 ModelSEED 0 1 0 null 0 -60.1 1.55692 10:8.28;4:10.07 4:-6.19;10:-6.19 null null null Oc1cc(Cl)c(cc1Cl)O AYNPIRVEWMUJDE-UHFFFAOYSA-N 27545;19376;932 InChI=1S/C6H4Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,9-10H C06600 25-DICHLOROHYDROQUINONE cpd04005 MNXM4524 Chloroquinol Chloroquinol C6H5ClO2 144 ModelSEED 0 1 0 null 0 -54.74 1.14227 6:8.86;9:10.92 6:-6.15;9:-5.93 null null null Oc1ccc(c(c1)Cl)O AJPXTSMULZANCB-UHFFFAOYSA-N 27675;23146;3626 InChI=1S/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H C06601 CHLOROHYDROQUINONE cpd04006 MNXM6682 2,5-DCP 2,5-DCP C6H4Cl2O 162 ModelSEED 0 1 0 null 0 -20.62 1.33844 4:8.03 4:-6.27 null null null Clc1ccc(c(c1)O)Cl RANCECPPZPIPNO-UHFFFAOYSA-M HMDB41800 27929;19377;933 InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H/p-1 C06602 25-DICHLOROPHENOL cpd04007 MNXM2992 4-Hydroxymuconic semialdehyde 4-Hydroxymuconic semialdehyde C6H5O4 141 ModelSEED -1 1 0 null 0 -108.82 1.06928 4:8.44;3:19.25;9:4.16 8:-5.52;4:-6.09 null null null O=CCC(=O)/C=C\C(=O)[O-] NJOJKLHNRGFVOS-REDYYMJGSA-M 18301;10452;12011;23261;58434 InChI=1S/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,8H,(H,9,10)/p-1/b2-1-,5-3+ C06603 CPD-18635 cpd04008 MNXM2552 DNTP DNTP C10H14NO5PS 291 ModelSEED 0 1 0 null 0 10000000 10000000 3:-9.19 null null null CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC LCCNCVORNKJIRZ-UHFFFAOYSA-N HMDB01355 30555;482625;482627;482803;482807 27928;25857;7927 InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 C06604 PARATHION cpd04009 MNXM6169 Aminoparathion Aminoparathion C10H16NO3PS 261 ModelSEED 0 1 0 null 0 10000000 10000000 16:4.31 null null null CCOP(=S)(Oc1ccc(cc1)N)OCC XIZOTXGJXSTQDI-UHFFFAOYSA-N HMDB01504 28055;22518;2657 InChI=1S/C10H16NO3PS/c1-3-12-15(16,13-4-2)14-10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3 C06605 AMINO-PARATHION cpd04010 MNXM4766 Paraoxon Paraoxon C10H14NO6P 275 ModelSEED 0 1 0 null 0 10000000 10000000 5:-9.17 null null null CCOP(=O)(Oc1ccc(cc1)N(=O)=O)OCC WYMSBXTXOHUIGT-UHFFFAOYSA-N HMDB13035 27827;25855;7924 InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 C06606 PARAOXON cpd04011 MNXM4569 DETP DETP C4H10O3PS 169 ModelSEED -1 1 0 null 0 10000000 10000000 4:2.86 null null null CCOP(=S)(OCC)[O-] PKUWKAXTAVNIJR-UHFFFAOYSA-M HMDB01460 28006;23713;4533;49572 InChI=1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9)/p-1 C06607 DIETHYLTHIOPHOSPHATE cpd04012 MNXM5127 Diethylphosphoric acid Diethylphosphoric acid C4H10O4P 153 ModelSEED -1 1 0 null 0 -238.06 0.519811 4:1.95 null null null CCOP(=O)(OCC)[O-] UCQFCFPECQILOL-UHFFFAOYSA-M HMDB12209 27708;23712;4529;49570 InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)/p-1 C06608 DIETHYLPHOSPHATE cpd04013 MNXM9463 trans-1,3-Dichloropropene trans-1,3-Dichloropropene C3H4Cl2 110 ModelSEED 0 1 0 null 0 5.32 0.912867 null null null ClC/C=C/Cl UOORRWUZONOOLO-OWOJBTEDSA-N HMDB13592 18624 InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+ C06609;C18627 CPD-9112 cpd04014 MNXM9511 cis-1,3-Dichloropropene cis-1,3-Dichloropropene C3H4Cl2 110 ModelSEED 0 1 0 null 0 5.32 0.912867 null null null ClC/C=C\Cl UOORRWUZONOOLO-UPHRSURJSA-N 18809 InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1- C06610 cpd04015 MNXM150873 trans-3-Chloro-2-propene-1-ol trans-3-Chloro-2-propene-1-ol C3H5ClO 92 ModelSEED 0 1 0 null 0 -24.48 0.786029 4:15.6 4:-2.53 null null null OC/C=C/Cl HJGHXDNIPAWLLE-OWOJBTEDSA-N HMDB60514 23120;28960;10710;27052 InChI=1S/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2/b2-1+ C06611 cpd04016 MNXM5676 cis-3-Chloro-2-propene-1-ol cis-3-Chloro-2-propene-1-ol C3H5ClO 92 ModelSEED 0 1 0 null 0 -24.48 0.786029 4:15.6 4:-2.53 null null null OC/C=C\Cl HJGHXDNIPAWLLE-UPHRSURJSA-N HMDB60456 28967;10473;23289 InChI=1S/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2/b2-1- C06612 cpd04017 MNXM5312 3-Chloroallyl aldehyde 3-Chloroallyl aldehyde C3H3ClO 90 ModelSEED 0 1 0 null 0 -16.55 0.823864 1:14.08 4:-5.3 null null null Cl/C=C/C=O ZSOPPQGHWJVKJB-OWOJBTEDSA-N HMDB60516 28452;1473;19983 InChI=1S/C3H3ClO/c4-2-1-3-5/h1-3H/b2-1+ C06613 cpd04018 MNXM6086 trans-3-Chloroacrylic acid trans-3-Chloroacrylic acid C3H2ClO2 105 ModelSEED -1 1 0 null 0 -69.25 0.814971 4:3.53 null null null [O-]C(=O)/C=C/Cl MHMUCYJKZUZMNJ-OWOJBTEDSA-M HMDB60515 19982;62082;62074 InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/p-1/b2-1+ C06614 cpd04019 MNXM46935 cis-3-Chloroacrylic acid cis-3-Chloroacrylic acid C3H2ClO2 105 ModelSEED -1 1 0 null 0 -69.25 0.814971 4:3.23 null null null [O-]C(=O)/C=C\Cl MHMUCYJKZUZMNJ-UPHRSURJSA-M HMDB60457 27397;10474;23290 InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/p-1/b2-1- C06615 cpd04020 MNXM2119 Erythromycin C Erythromycin C C36H66NO13 720 ModelSEED 1 1 0 null 0 10000000 10000000 42:14.51;10:14.06;20:13.16;47:12.71;49:13.56;46:15.02 10:-3.16;47:-3.54;49:-3.51;42:-3.22;29:8.38;46:-3.36 null null null CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)O)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)O MWFRKHPRXPSWNT-QNPWSHAKSA-O 64258;64273 InChI=1S/C36H65NO13/c1-13-24-36(10,45)29(40)19(4)26(38)17(2)15-35(9,44)31(50-33-27(39)23(37(11)12)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-34(8,43)30(41)22(7)47-25/h17-25,27-31,33,39-41,43-45H,13-16H2,1-12H3/p+1/t17-,18-,19+,20+,21-,22+,23+,24-,25+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1 C06616 CPD-13951 cpd04021 MNXM2225 dTDP-3-oxo-6-deoxy-alpha-D-glucose dTDP-3-oxo-6-deoxy-alpha-D-glucose C16H22N2O15P2 544 ModelSEED -2 1 0 null 0 -680.33 2.86294 20:2.48;13:14.25;35:12.97;9:9.36;24:1.68;30:11.81 9:-5.74;35:-3.8;13:-3.14;30:-4.07 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@H](C)[C@H](C(=O)[C@H]1O)O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O GTUIYEAZCHHLMA-BGLXAFIRSA-L 27678;10504;23537;63269 InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,11-,13-,15-/m1/s1 C11908 CPD-13841 cpd04022 MNXM11451 dTDP-3-oxo-4,6-dideoxy-alpha-D-glucose dTDP-3-oxo-4,6-dideoxy-alpha-D-glucose C16H22N2O14P2 528 ModelSEED -2 1 0 null 0 -640.49 2.77372 20:2.48;9:9.36;24:1.68;32:16.59;13:14.23;30:12.16 9:-5.74;3:-3.68;30:-4.05;13:-3.14 null null null C[C@@H]1CC(=O)[C@H]([C@H](O1)OP(=O)(OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O)[O-])[O-])O cpd04023 MNXM3266 dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucose dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucose C16H26N3O13P2 530 ModelSEED -1 1 0 null 0 -611.8 2.81286 20:2.48;9:9.18;24:1.68;30:13.18;13:14.27 33:9.83;9:-5.74;3:-3.59;30:-3.59;13:-3.14;28:-4.41 null null null C[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H](C1)[NH3+])O MXOBHOLDACULIR-YIQYKESKSA-M 10502;28375;23535;29718;63262 InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-1/t8-,9+,10+,11-,12-,13-,15-/m1/s1 C11910 CPD-13775 cpd04024 MNXM6260 dTDP-3,4-dioxo-2,6-dideoxy-D-glucose dTDP-3,4-dioxo-2,6-dideoxy-D-glucose C16H20N2O14P2 526 ModelSEED -2 1 0 null 0 -631.47 2.78622 20:2.48;27:13.31;9:9.36;13:14.28;24:1.69 9:-5.74;28:-4.27;13:-3.14;3:-3.55 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@@H]1CC(=O)C(=O)[C@H](O1)C)[O-])[O-])n1cc(C)c(=O)[nH]c1=O FHKRUUVTZNTHKJ-NJIBTWPXSA-L 84540;85369 InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-13,19H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9+,11-,12-,13-/m1/s1 C06620 CPD-13952 cpd04025 MNXM5728 dTDP-4-oxo-2,6-dideoxy-alpha-D-glucose dTDP-4-oxo-2,6-dideoxy-alpha-D-glucose C16H22N2O14P2 528 ModelSEED -2 1 0 null 0 -640.49 2.77372 20:2.48;9:9.36;32:13.19;29:18.64;13:14.27;24:1.69 9:-5.74;3:-3.68;32:-3.48;13:-3.14 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@@H]1C[C@@H](O)C(=O)[C@H](O1)C)[O-])[O-])n1cc(C)c(=O)[nH]c1=O AONILRCSLAIOQE-LREJFELKSA-L 84537;85368 InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9+,10-,11-,12-,13-/m1/s1 C11922 CPD-13381 cpd04026 MNXM51647 dTDP-4-oxo-2,6-dideoxy-L-glucose dTDP-4-oxo-2,6-dideoxy-L-glucose C16H22N2O14P2 528 ModelSEED -2 1 0 null 0 -640.49 2.77372 20:2.48;9:9.36;32:13.19;29:18.64;13:14.27;24:1.69 9:-5.74;3:-3.68;32:-3.48;13:-3.14 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@@H]1C[C@@H](O)C(=O)[C@@H](O1)C)[O-])[O-])n1cc(C)c(=O)[nH]c1=O AONILRCSLAIOQE-LSUSWQKBSA-L 28176;10514;23545 InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9-,10+,11+,12+,13+/m0/s1 C06622 CPD-13982 cpd04027 MNXM11458 dTDP-4-oxo-3-methyl-2,6-dideoxy-beta-L-glucose dTDP-4-oxo-3-methyl-2,6-dideoxy-beta-L-glucose C17H24N2O14P2 542 ModelSEED -2 1 0 null 0 -641.81 2.72326 20:2.48;30:18.74;9:9.36;33:13.26;13:14.27;24:1.69 9:-5.74;33:-3.54;13:-3.14;28:-4.25;3:-3.55 null null null null cpd04028 MNXM8979 Oxytetracycline Oxytetracycline C22H23N2O9 459 ModelSEED -1 1 0 null 0 -228.87 4.73738 9:14.78;32:11.43;17:4.31;13:3.56;33:13.94;7:12.48 7:-4.24;26:-0.84;11:7.17;32:-3.72;33:-3.35;9:-3.04 null null null NC(=O)C1=C([O-])[C@@H]([NH+](C)C)[C@H]2[C@](C1=O)(O)[CH](O)C1=C([C@@H]2O)[C@](C)(O)c2c(C1=O)c(O)ccc2 IWVCMVBTMGNXQD-PXOLEDIWSA-N HMDB14733;HMDB30518 133011;27701;25811;521157;596903;7871 InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 C06624 CPD-19255 cpd04029 MNXM6324 Malonamoyl-CoA Malonamoyl-CoA C24H36N8O18P3S 849 ModelSEED -3 1 0 null 0 -821.22 3.70052 26:2.01;23:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=C(NCCSC(=O)CC(=O)N)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O KRWKKOAUSKOTIG-DVVLENMVSA-J 28334;25129;6659 InChI=1S/C24H39N8O18P3S/c1-24(2,19(37)22(38)28-4-3-14(34)27-5-6-54-15(35)7-13(25)33)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)32-11-31-16-20(26)29-10-30-21(16)32/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H2,25,33)(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t12-,17-,18-,19+,23-/m1/s1 C06625 CPD-17870 cpd04030 MNXM37409 4-Dedimethylamine-4-oxo-anhydro-7-Cl-tetracycline 4-Dedimethylamine-4-oxo-anhydro-7-Cl-tetracycline C20H13ClNO8 430 ModelSEED -1 1 0 null 0 -229.049 4.48212 21:17.96;18:2.24;2:13.5;20:10.5;5:11.55;28:8.06 18:-8.38;9:-8.38;20:-3.86;28:-6.54;5:-4.45;21:-1.08 null null null NC(=O)C1=C([O-])C(=O)[C@H]2[C@](C1=O)(O)C(=O)c1c(C2)c(C)c2c(c1O)c(O)ccc2Cl QVXDDJGWOXLKSL-JKNYTWMOSA-M 28392;1819;20355 InChI=1S/C20H14ClNO8/c1-5-6-4-7-14(24)16(26)13(19(22)29)18(28)20(7,30)17(27)11(6)15(25)12-9(23)3-2-8(21)10(5)12/h2-3,7,23,25-26,30H,4H2,1H3,(H2,22,29)/p-1/t7-,20-/m0/s1 C06626 cpd04031 MNXM37410 4-Dedimethylamino-4-oxo-anhydrotetracycline 4-Dedimethylamino-4-oxo-anhydrotetracycline C20H14NO8 396 ModelSEED -1 1 0 null 0 -223.689 4.39618 22:8.73;10:10.58;28:18.28;15:11.57;11:13.5;27:2.52 8:-8.38;10:-3.86;22:-6.06;15:-4.45;28:-0.83;27:-8.26 null null null NC(=O)C1=C([O-])C(=O)[C@H]2[C@](C1=O)(O)C(=O)c1c(C2)c(C)c2c(c1O)c(O)ccc2 OJQSYBOSDDVFNO-LXGOIASLSA-M 132737;28408;1820;20356 InChI=1S/C20H15NO8/c1-6-7-3-2-4-10(22)11(7)15(24)12-8(6)5-9-14(23)16(25)13(19(21)28)18(27)20(9,29)17(12)26/h2-4,9,22,24-25,29H,5H2,1H3,(H2,21,28)/p-1/t9-,20-/m0/s1 C06627 CPD-19272 cpd04032 MNXM5001 4-Hydroxy-6-methylpretetramide 4-Hydroxy-6-methylpretetramide C20H15NO7 381 ModelSEED 0 1 0 null 0 -219.687 6.1994 8:8.29;26:7.01;10:9.67;19:9;21:10.35;23:13.22 10:-5.79;21:-5.66;8:-5.84;27:-1.03;23:-6.38;19:-6.39 null null null NC(=O)c1c(O)c2c(c(c1O)O)cc1c(c2O)c(O)c2c(c1C)cccc2O WSYJHDYOVBGOSR-UHFFFAOYSA-N 132735;28464;1849;20385 InChI=1S/C20H15NO7/c1-6-7-3-2-4-10(22)11(7)16(24)12-8(6)5-9-13(17(12)25)18(26)14(20(21)28)19(27)15(9)23/h2-5,22-27H,1H3,(H2,21,28) C06628 CPD-19274 cpd04033 MNXM38883 6-Methylpretetramide 6-Methylpretetramide C20H15NO6 365 ModelSEED 0 1 0 null 0 -180.207 6.08029 26:16.23;21:9.69;25:8.42;8:10.37;10:9.08;19:7.07 10:-5.79;21:-5.66;26:-0.99;25:-6.31;19:-6.47;8:-5.83 null null null NC(=O)c1c(O)cc2c(c1O)c(O)c1c(c2)c(C)c2c(c1O)c(O)ccc2 WBDQDVXPSGTJAV-UHFFFAOYSA-M 132734;27879;20742;2217 InChI=1S/C20H15NO6/c1-7-9-3-2-4-11(22)14(9)19(26)15-10(7)5-8-6-12(23)16(20(21)27)18(25)13(8)17(15)24/h2-6,22-26H,1H3,(H2,21,27)/p-1 C06629 CPD-19273 cpd04034 MNXM3487 3-O-Mycarosylerythronolide B 3-O-Mycarosylerythronolide B C28H50O10 546 ModelSEED 0 1 0 null 0 10000000 10000000 25:15.32;12:14.82;20:13.71;35:17.3;37:14.35;18:13.08 25:-3.16;18:-3.54;12:-3.22;37:-3.01;2:-3.87;20:-3.31 null null null CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)O)O)[C@H](C)[C@@H](O)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@H]1C)O)C)C)(C)O WWWXDCNRNMZGEN-UPOWUTDQSA-N 28343;1616;19951 InChI=1S/C28H50O10/c1-10-19-14(3)22(30)15(4)21(29)13(2)11-27(8,34)24(31)16(5)23(17(6)26(33)37-19)38-20-12-28(9,35)25(32)18(7)36-20/h13-20,22-25,30-32,34-35H,10-12H2,1-9H3/t13-,14+,15+,16+,17-,18+,19-,20+,22+,23+,24-,25+,27-,28-/m1/s1 C06630 CPD-13837 cpd04035 MNXM3986 dTDP-beta-L-mycarose dTDP-beta-L-mycarose C17H26N2O14P2 544 ModelSEED -2 1 0 null 0 -648.37 2.75362 20:2.48;13:14.17;9:9.36;35:13.19;33:14.93;24:1.69 9:-5.74;35:-3.54;33:-3.22;3:-3.49;28:-4.14;13:-3.14 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@@H](C)[C@@H]([C@](C1)(C)O)O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O WILFWCJMOXHLEQ-ORWDRJNOSA-L 10525;27801;23554;29731;76814 InChI=1S/C17H28N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-14,20-21,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-2/t9-,10-,11+,12+,13+,14-,17+/m0/s1 C11916 CPD-13967 cpd04036 MNXM1556 dTDP-alpha-D-desosamine dTDP-alpha-D-desosamine C18H30N3O13P2 558 ModelSEED -1 1 0 null 0 -597.35 3.06353 20:2.48;30:13.17;24:1.68;9:9.54;13:14.26 33:8.9;9:-5.74;28:-4.66;30:-3.59;3:-3.63;13:-3.14 null null null C[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H](C1)[NH+](C)C)O FFPCARSBUVGIOB-BKRCCOPCSA-M 27948;10520;23549;29727;63260;63306 InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-16(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-17-15(23)11(20(3)4)5-10(2)31-17/h7,10-15,17,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-1/t10-,11+,12+,13-,14-,15-,17-/m1/s1 C11911 CPD-13776 cpd04037 MNXM1557 Erythromycin D Erythromycin D C36H66NO12 704 ModelSEED 1 1 0 null 0 10000000 10000000 47:13.42;31:17.45;42:15.07;46:14.54;20:12.89;10:14.04 10:-3.16;47:-3.54;42:-3.22;29:8.38;20:-3.58;46:-3.01 null null null CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)O)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@H]1C)O)C)C)(C)O CLQUUOKNEOQBSW-KEGKUKQHSA-O 28331;23951;4844;63677 InChI=1S/C36H65NO12/c1-13-25-19(4)28(39)20(5)27(38)17(2)15-36(10,44)32(49-34-29(40)24(37(11)12)14-18(3)45-34)21(6)30(22(7)33(42)47-25)48-26-16-35(9,43)31(41)23(8)46-26/h17-26,28-32,34,39-41,43-44H,13-16H2,1-12H3/p+1/t17-,18-,19+,20+,21+,22-,23+,24+,25-,26+,28+,29-,30+,31+,32-,34+,35-,36-/m1/s1 C06633 CPD-13806 cpd04038 MNXM52550 Erythromycin E Erythromycin E C37H66NO14 748 ModelSEED 1 1 0 null 0 10000000 10000000 29:14.12;37:13.59;44:15.99;45:14.67;40:13.18;19:12.72 29:-3.16;13:-2.95;19:-3.54;37:-3.51;47:8.38;45:-3.36 null null null CC[C@H]1OC(=O)[C@@H]2COC3(O[C@H]2[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)O)C[C@@](C)(OC)[C@H]([C@@H](O3)C)O PRUSTPADOGZAML-LMXGZOGMSA-O 28239;23952;4845 InChI=1S/C37H65NO14/c1-13-25-36(9,45)29(41)20(4)26(39)18(2)15-34(7,44)31(50-33-27(40)24(38(10)11)14-19(3)48-33)21(5)28-23(32(43)49-25)16-47-37(52-28)17-35(8,46-12)30(42)22(6)51-37/h18-25,27-31,33,40-42,44-45H,13-17H2,1-12H3/p+1/t18-,19-,20+,21+,22+,23-,24+,25-,27-,28+,29-,30+,31-,33+,34-,35-,36-,37-/m1/s1 C06634 CPD-13807 cpd04039 MNXM5740 Erythronolide B Erythronolide B C21H38O7 402 ModelSEED 0 1 0 null 0 10000000 10000000 26:14.24;20:13.55;10:14.71;9:17.3;28:15.26 28:-3.16;12:-6.96;18:-7.66;20:-3.03;10:-3.01;26:-3.31 null null null CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@H]1C)O)C)C)(C)O ZFBRGCCVTUPRFQ-HWRKYNCUSA-N 27977;23954;4847 InChI=1S/C21H38O7/c1-8-15-11(3)17(23)12(4)16(22)10(2)9-21(7,27)19(25)13(5)18(24)14(6)20(26)28-15/h10-15,17-19,23-25,27H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,17+,18+,19-,21-/m1/s1 C06635 CPD-13947 cpd04040 MNXM7255 DDD DDD C14H10Cl4 318 ModelSEED 0 1 0 null 0 45.56 2.0723 null null null ClC([CH](c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl AHJKRLASYNVKDZ-UHFFFAOYSA-N 27841;18850;473 InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H C06636 cpd04041 MNXM3781 DDMU DDMU C14H9Cl3 282 ModelSEED 0 1 0 null 0 61.14 2.20145 null null null Cl/C=C(/c1ccc(cc1)Cl)\c1ccc(cc1)Cl LNKQQZFLNUVWQQ-UHFFFAOYSA-N 27454;19035;619 InChI=1S/C14H9Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-9H C06637 cpd04042 MNXM4230 DDMS DDMS C14H11Cl3 284 ModelSEED 0 1 0 null 0 47.48 1.95776 null null null ClC[CH](c1ccc(cc1)Cl)c1ccc(cc1)Cl CHBOSHOWERDCMH-UHFFFAOYSA-N 28555;19034;618 InChI=1S/C14H11Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-8,14H,9H2 C06638 cpd04043 MNXM4955 DDOH DDOH C14H12Cl2O 266 ModelSEED 0 1 0 null 0 17.68 1.90193 9:15.35 9:-2.65 null null null OC[CH](c1ccc(cc1)Cl)c1ccc(cc1)Cl ZVIDYKRNLNAXFT-UHFFFAOYSA-N 28410;19285;858 InChI=1S/C14H12Cl2O/c15-12-5-1-10(2-6-12)14(9-17)11-3-7-13(16)8-4-11/h1-8,14,17H,9H2 C06639 cpd04044 MNXM5077 DDA DDA C14H9Cl2O2 279 ModelSEED -1 1 0 null 0 -25.54 1.89896 9:3.76 null null null [O-]C(=O)[CH](c1ccc(cc1)Cl)c1ccc(cc1)Cl YIOCIFXUGBYCJR-UHFFFAOYSA-M 28139;22891;3118 InChI=1S/C14H10Cl2O2/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13H,(H,17,18)/p-1 C06640 cpd04045 MNXM6857 DDM DDM C13H10Cl2 236 ModelSEED 0 1 0 null 0 54.1 1.89157 null null null Clc1ccc(cc1)Cc1ccc(cc1)Cl LQGSWLJZAKVBJH-UHFFFAOYSA-N 28763;22892;3119 InChI=1S/C13H10Cl2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9H2 C06641 cpd04046 MNXM7876 DDNU DDNU C14H10Cl2 248 ModelSEED 0 1 0 null 0 65.41 2.12724 null null null C=C(c1ccc(cc1)Cl)c1ccc(cc1)Cl IEAUXBMXWDAYID-UHFFFAOYSA-N 27377;27209;9880 InChI=1S/C14H10Cl2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-9H,1H2 C06642 cpd04047 MNXM10141 DBP DBP C13H8Cl2O 250 ModelSEED 0 1 0 null 0 20.98 1.95784 4:-7.45 null null null O=C(c1ccc(cc1)Cl)c1ccc(cc1)Cl OKISUZLXOYGIFP-UHFFFAOYSA-N 27519;1739;20261 InChI=1S/C13H8Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H C06643 cpd04048 MNXM6569 1,1-Dichloro-2-(dihydroxy-4'-chlorophenyl)-2-(4'- chlorophenyl)ethylene 1,1-Dichloro-2-(dihydroxy-4'-chlorophenyl)-2-(4'- chlorophenyl)ethylene C14H8Cl4O2 348 ModelSEED 0 1 0 null 0 -19.08 2.67481 15:7.66;8:11.46 8:-6.46;15:-6.57 null null null Clc1ccc(cc1)C(=C(Cl)Cl)c1ccc(c(c1O)O)Cl FLLUEFJGXSALFO-UHFFFAOYSA-N 28959;18852;475 InChI=1S/C14H8Cl4O2/c15-8-3-1-7(2-4-8)11(14(17)18)9-5-6-10(16)13(20)12(9)19/h1-6,19-20H C06644 cpd04049 MNXM31012 6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E- trienoate 6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E- trienoate C14H7Cl4O4 379 ModelSEED -1 1 0 null 0 -74.39 2.49578 21:2.78;20:9.46 8:-7.6;20:-7 null null null O=C(C(=C(Cl)Cl)c1ccc(cc1)Cl)C/C=C(/C(=O)C(=O)[O-])\Cl UTGDEXKGRFRGPM-HFACTSAFSA-M 2226;86006 InChI=1S/C14H8Cl4O4/c15-8-3-1-7(2-4-8)11(13(17)18)10(19)6-5-9(16)12(20)14(21)22/h1-6,20H,(H,21,22)/p-1/b6-5+,12-9+ C06645 cpd04050 MNXM4963 2-(4'-Chlorophenyl)-3,3-dichloropropenoate 2-(4'-Chlorophenyl)-3,3-dichloropropenoate C9H4Cl3O2 249 ModelSEED -1 1 0 null 0 -46.19 1.60057 9:2.87 null null null Clc1ccc(cc1)C(=C(Cl)Cl)C(=O)[O-] 28983;19411;967 C06646 cpd04051 MNXM6872 4-Chloroacetophenone 4-Chloroacetophenone C8H7ClO 154 ModelSEED 0 1 0 null 0 -7.36 0.997229 5:16.06 6:-7.39 null null null CC(=O)c1ccc(cc1)Cl BUZYGTVTZYSBCU-UHFFFAOYSA-N 27538;1801;20330 InChI=1S/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3 C06647 cpd04052 MNXM6874 4-Chlorobenzaldehyde 4-Chlorobenzaldehyde C7H5ClO 140 ModelSEED 0 1 0 null 0 -5.71 0.988474 7:-7.11 null null null O=Cc1ccc(cc1)Cl AVPYQKSLYISFPO-UHFFFAOYSA-N 28105;1802;20332 InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H C06648 cpd04053 MNXM4161 cis-2,3-Dihydrodiol DDT cis-2,3-Dihydrodiol DDT C14H11Cl5O2 386 ModelSEED 0 1 0 null 0 -23.41 1.89867 8:14.42;16:12.84 16:-3.71;8:-3.41 null null null ClC1=CC=C([C@@H]([C@@H]1O)O)[CH](C(Cl)(Cl)Cl)c1ccc(cc1)Cl GSABQSGIWIDCHM-LWNNLKQOSA-N 46743;10465;23280 InChI=1S/C14H11Cl5O2/c15-8-3-1-7(2-4-8)11(14(17,18)19)9-5-6-10(16)13(21)12(9)20/h1-6,11-13,20-21H/t11?,12-,13+/m0/s1 C06649 cpd04054 MNXM5435 2,3-Dihydroxy DDT 2,3-Dihydroxy DDT C14H9Cl5O2 384 ModelSEED 0 1 0 null 0 -30.93 2.43177 16:7.82;8:12.13 16:-6.56;8:-6.13 null null null Clc1ccc(cc1)[CH](C(Cl)(Cl)Cl)c1ccc(c(c1O)O)Cl WCDSWTZUKCXFRE-UHFFFAOYSA-N 46745;19314;880 InChI=1S/C14H9Cl5O2/c15-8-3-1-7(2-4-8)11(14(17,18)19)9-5-6-10(16)13(21)12(9)20/h1-6,11,20-21H C06650 cpd04055 MNXM6509 6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8,8-tetrachloroocta-2E,4E- dienoate 6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8,8-tetrachloroocta-2E,4E- dienoate C14H8Cl5O4 415 ModelSEED -1 1 0 null 0 -89.51 1.90616 2:14.08;22:2.81;21:9.41 10:-6.27;21:-7.02 null null null Cl[CH](C(=O)C(=O)[O-])/C=C\C(=O)[CH](C(Cl)(Cl)Cl)c1ccc(cc1)Cl HXBWHTRCTIAYBX-ZCRLHDOISA-M 29000;20744;2225 InChI=1S/C14H9Cl5O4/c15-8-3-1-7(2-4-8)11(14(17,18)19)10(20)6-5-9(16)12(21)13(22)23/h1-6,11,21H,(H,22,23)/p-1/b6-5-,12-9+ C06651 cpd04056 MNXM3269 Erythromycin B Erythromycin B C37H68NO12 718 ModelSEED 1 1 0 null 0 10000000 10000000 26:17.45;35:14.71;9:14.11;17:12.92;47:13.46 9:-3.16;48:-2.95;47:-3.54;24:8.38;17:-3.58;35:-3.01 null null null CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@H]1C)O)C)C)(C)O IDRYSCOQVVUBIJ-PPGFLMPOSA-O 28196;23949;4842;64279 InChI=1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3/p+1/t18-,19-,20+,21+,22+,23-,24+,25+,26-,27+,29+,30-,31+,32+,33-,35+,36-,37-/m1/s1 C06653 CPD-13805 cpd04057 MNXM37406 4-Dedimethyl-6-dehydro-anhydrotetracycline 4-Dedimethyl-6-dehydro-anhydrotetracycline C20H18N2O7 398 ModelSEED 0 1 0 null 0 -193.449 4.31068 27:4.23;28:18.45;15:11.69;22:8.45;10:10.61 24:9.05;15:-4.42;28:-0.84;10:-3.86;22:-6.06;27:-7.21 null null null NC(=O)C1=C([O-])[C@@H]([NH3+])[C@H]2[C@](C1=O)(O)C(=O)c1c(C2)c(C)c2c(c1O)c(O)ccc2 INUFQOJZVFLXMQ-OWYOPICZSA-N 133697;28461;134662;1818;20354 InChI=1S/C20H18N2O7/c1-6-7-3-2-4-10(23)11(7)15(24)12-8(6)5-9-14(21)16(25)13(19(22)28)18(27)20(9,29)17(12)26/h2-4,9,14,23-25,29H,5,21H2,1H3,(H2,22,28)/t9-,14-,20-/m0/s1 C06654 CPD-19270 cpd04058 MNXM1937 L-N2-(2-Carboxyethyl)arginine L-N2-(2-Carboxyethyl)arginine C9H18N4O4 246 ModelSEED 0 1 0 null 0 -141.43 1.83694 14:3.5;7:1.72 17:12.13;3:10.23;11:-0.47 null null null [O-]C(=O)CC[NH2+][C@H](C(=O)[O-])CCCNC(=[NH2+])N OHWCFZJEIHZWMN-LURJTMIESA-N 15427;13064;21808;7363;57304 InChI=1S/C9H18N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12H,1-5H2,(H,14,15)(H,16,17)(H4,10,11,13)/t6-/m0/s1 C06655 L-N2-2-CARBOXYETHYLARGININE cpd04059 MNXM1738 Deoxyamidinoproclavaminate Deoxyamidinoproclavaminate C9H16N4O3 228 ModelSEED 0 1 0 null 0 -83.46 1.79865 10:3.01 1:-5.07;13:-0.78;16:12.23 null null null [O-]C(=O)[C@@H](N1CCC1=O)CCCNC(=[NH2+])N UYADDEKIZFRINK-LURJTMIESA-N 15426;10791;14113;4411;44845;57303 InChI=1S/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)/t6-/m0/s1 C06656 DEOXYAMIDINOPROCLAVAMINATE cpd04060 MNXM1811 Amidinoproclavaminate Amidinoproclavaminate C9H16N4O4 244 ModelSEED 0 1 0 null 0 -121.5 1.81182 9:2.83;8:14.68 2:-5.42;8:-3.03;14:-1.3;17:12.2 null null null [O-]C(=O)[C@@H](N1CCC1=O)[C@@H](CCNC(=[NH2+])N)O MPNWPLYZGCKKFY-VDTYLAMSSA-N 32963;13765;5562;58647 InChI=1S/C9H16N4O4/c10-9(11)12-3-1-5(14)7(8(16)17)13-4-2-6(13)15/h5,7,14H,1-4H2,(H,16,17)(H4,10,11,12)/t5-,7+/m1/s1 C06657 AMIDINOPROCLAVAMINATE cpd04061 MNXM1852 Proclavaminate Proclavaminate C8H14N2O4 202 ModelSEED 0 1 0 null 0 -133.39 1.01103 11:2.99;10:14.68 10:-3.03;1:-5.35;14:9.53 null null null [NH3+]CC[C@H]([C@H](N1CCC1=O)C(=O)[O-])O NMCINKPVAOXDJH-VDTYLAMSSA-N 15425;12883;14888;44967;8437;57302 InChI=1S/C8H14N2O4/c9-3-1-5(11)7(8(13)14)10-4-2-6(10)12/h5,7,11H,1-4,9H2,(H,13,14)/t5-,7+/m1/s1 C06658 PROCLAVAMINATE cpd04062 MNXM1739 Dihydroclavaminate Dihydroclavaminate C8H12N2O4 200 ModelSEED 0 1 0 null 0 -124.95 1.74497 11:2.82 14:9.83;7:-3.76;1:-7.68 null null null [NH3+]CC[C@H]1O[C@@H]2N([C@@H]1C(=O)[O-])C(=O)C2 BONQGFBLZGPXMG-PIYBLCFFSA-N 15424;12884;14146;4558;57301 InChI=1S/C8H12N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h4,6-7H,1-3,9H2,(H,12,13)/t4-,6+,7+/m1/s1 C06659 DIHYDROCLAVAMINATE cpd04063 MNXM2359 Clavaminate Clavaminate C8H10N2O4 198 ModelSEED 0 1 0 null 0 -86.51 2.74226 11:2.7 1:-6.49;7:-7.67;14:9.27 null null null [O-]C(=O)[C@H]1N2[C@@H](O/C/1=C\C[NH3+])CC2=O GQHALSXZONOXGJ-WHJCQOFKSA-N 15423;14003;3733;57300 InChI=1S/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/b4-1-/t6-,7-/m0/s1 C06660 CLAVAMINATE cpd04064 MNXM3239 Clavulanate-9-aldehyde Clavulanate-9-aldehyde C8H6NO5 196 ModelSEED -1 1 0 null 0 -113.83 2.74925 10:12.57;11:2.68 1:-6.2;14:-6.97 null null null O=C/C=C/1\O[C@H]2N([C@H]1C(=O)[O-])C(=O)C2 NABDJFSYSZIMMH-PBFISZAISA-M 27819;23327;3735;78625 InChI=1S/C8H7NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1-2,6-7H,3H2,(H,12,13)/p-1/b4-1-/t6-,7-/m1/s1 C06661 CPD-9260 cpd04065 MNXM5682 Clavulanate Clavulanate C8H8NO5 198 ModelSEED -1 1 0 null 0 -121.76 2.73815 14:15.58;9:2.82 3:-6.32;14:-2.55;7:-7.21 null null null [O-]C(=O)[C@@H]1N2[C@H](O/C/1=C\CO)CC2=O HZZVJAQRINQKSD-PBFISZAISA-M HMDB14904 487869;48947;3736;43442 InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/p-1/b4-1-/t6-,7-/m1/s1 C06662 CPD-9261 cpd04066 MNXM86970 Thienamycin Thienamycin C11H16N2O4S 272 ModelSEED 0 1 0 null 0 -102.64 1.80884 12:3.67;15:15.1 1:-6.06;15:-2.76;18:9.65 null null null [NH3+]CCSC1=C(C(=O)[O-])N2[C@H](C1)[C@H](C2=O)[C@H](O)C WKDDRNSBRWANNC-ATRFCDNQSA-N 9542 InChI=1S/C11H16N2O4S/c1-5(14)8-6-4-7(18-3-2-12)9(11(16)17)13(6)10(8)15/h5-6,8,14H,2-4,12H2,1H3,(H,16,17)/t5-,6-,8-/m1/s1 C06664 cpd04067 MNXM57244 Imipenem Imipenem C12H17N3O4S 299 ModelSEED 0 1 0 null 0 -95.69 2.30785 9:3.63;14:15.1 18:-8.05;20:11.8;14:-2.76;3:-6.03 null null null [O-]C(=O)C1=C(C[C@H]2N1C(=O)[C@@H]2[C@H](O)C)SCCNC=[NH2+] ZSKVGTPCRGIANV-ZXFLCMHBSA-N HMDB15536 471744;5879 InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1 C06665 CPD-9231 cpd04068 MNXM47174 Clavamycin A Clavamycin A C16H21N4O9 413 ModelSEED -1 1 0 null 0 -256.94 3.60614 22:13.42;15:2.61;12:15.02;11:14.01 12:-5.16;11:-3.4;24:-4.05;3:-3.43;22:-3.38;20:6.83 null null null O=C([CH]([CH]([C@@H]1O[C@@H]2N(C1)C(=O)C2)O)[NH3+])N[CH]([CH]([C@@H]1O[C@@H]2N(C1)C(=O)C2)O)C(=O)[O-] SAFJOTXIKNUGOJ-LNWOBJSJSA-N 3734 InChI=1S/C16H22N4O9/c17-11(13(23)5-3-19-7(21)1-9(19)28-5)15(25)18-12(16(26)27)14(24)6-4-20-8(22)2-10(20)29-6/h5-6,9-14,23-24H,1-4,17H2,(H,18,25)(H,26,27)/t5-,6-,9+,10+,11?,12?,13?,14?/m1/s1 C06667 cpd04069 MNXM88645 Valclavam Valclavam C14H23N3O6 329 ModelSEED 0 1 0 null 0 -188.91 1.98028 12:14.51;13:15.39;16:2.95 21:7.81;13:-5.11;12:-3.04;2:-6.94;3:-3.55 null null null O[CH]([CH](C(=O)[O-])NC(=O)[CH](C(C)C)[NH3+])C[C@@H]1O[C@@H]2N(C1)C(=O)C2 YCGXMNQNHBKSKZ-YNWZBRBLSA-N 9920 InChI=1S/C14H23N3O6/c1-6(2)11(15)13(20)16-12(14(21)22)8(18)3-7-5-17-9(19)4-10(17)23-7/h6-8,10-12,18H,3-5,15H2,1-2H3,(H,16,20)(H,21,22)/t7-,8?,10-,11-,12?/m0/s1 C06668 cpd04070 MNXM9607 1-Carbapen-2-em-3-carboxylic acid 1-Carbapen-2-em-3-carboxylic acid C7H6NO3 152 ModelSEED -1 1 0 null 0 -73.23 1.55979 10:3.85 1:-5.76 null null null O=C1C[C@@H]2N1C(=CC2)C(=O)[O-] BSIMZHVOQZIAOY-SCSAIBSYSA-M 615;73943 InChI=1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/p-1/t4-/m1/s1 C06669 CPD-9377;CPD0-2600 cpd04071 MNXM9763 2,4-Dichlorobenzoate 2,4-Dichlorobenzoate C7H3Cl2O2 189 ModelSEED -1 1 0 null 0 -63.77 1.35847 8:3.07 null null null Clc1ccc(c(c1)Cl)C(=O)[O-] ATCRIUVQKHMXSH-UHFFFAOYSA-M 28995;19348;30748;19340;907 InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)/p-1 C06670 CPD-18089 cpd04072 MNXM3154 2,4-Dichlorobenzoyl-CoA 2,4-Dichlorobenzoyl-CoA C28H35Cl2N7O17P3S 936 ModelSEED -3 1 0 null 0 -762.85 3.777 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=C(NCCSC(=O)c1ccc(cc1Cl)Cl)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O MBVYUVNTXZVQRL-TYHXJLICSA-J 15470;11439;19349;908;57329 InChI=1S/C28H38Cl2N7O17P3S/c1-28(2,22(40)25(41)33-6-5-18(38)32-7-8-58-27(42)15-4-3-14(29)9-16(15)30)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)37-13-36-19-23(31)34-12-35-24(19)37/h3-4,9,12-13,17,20-22,26,39-40H,5-8,10-11H2,1-2H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/t17-,20-,21-,22+,26-/m1/s1 C06671 24-DICHLOROBENZOYL-COA cpd04073 MNXM982 vanlt Vanillate C8H7O4 167 ModelSEED -1 1 0 null 0 -117.36 1.1521 11:4.16;7:10.14 4:-6.63;7:-5.2 null null null COc1cc(ccc1O)C(=O)[O-] WKOLLVMJNQIZCI-UHFFFAOYSA-M HMDB00484 16632;15301;27277;46315;30816;27278;9933 InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1 C06672 vanlt VANILLATE cpd04074 MNXM10178 4-Carboxy-4'-sulfoazobenzene 4-Carboxy-4'-sulfoazobenzene C13H8N2O5S 304 ModelSEED -2 1 0 null 0 -108.962 6.58893 20:3.95;13:-4.58 7:-3.17;4:-0.39 null null null [O-]C(=O)c1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)[O-] IDPOSZGKQSRDFE-CCEZHUSRSA-L 28585;1796;20326;63476 InChI=1S/C13H10N2O5S/c16-13(17)9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)21(18,19)20/h1-8H,(H,16,17)(H,18,19,20)/p-2/b15-14+ C06673 cpd04075 MNXM6080 4-Sulfocatechol 4-Sulfocatechol C6H5O5S 189 ModelSEED -1 1 0 null 0 -171.113 1.29243 3:-2.75;12:8.18;11:11.94 12:-6.44;11:-6.37 null null null Oc1ccc(cc1O)S(=O)(=O)[O-] LTPDITOEDOAWRU-UHFFFAOYSA-M 20478;27758;1938 InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1 C06674 CPD-10418 cpd04076 MNXM5530 3-Sulfomuconate 3-Sulfomuconate C6H3O7S 219 ModelSEED -3 1 0 null 0 -243.772 1.29663 13:3.87;7:-1.38;11:3.16 null null null [O-]C(=O)/C=C\C(=C/C(=O)[O-])\S(=O)(=O)[O-] WEJLTUKIYDTEKT-BXTBVDPRSA-K 27942;1668;20202 InChI=1S/C6H6O7S/c7-5(8)2-1-4(3-6(9)10)14(11,12)13/h1-3H,(H,7,8)(H,9,10)(H,11,12,13)/p-3/b2-1-,4-3+ C06675 CPD-10419 cpd04077 MNXM5374 4-Sulfolactone 4-Sulfolactone C6H4O7S 220 ModelSEED -2 1 0 null 0 -252.782 1.22647 2:14.41;8:-1.46;13:3.23 12:-6.92 null null null [O-]C(=O)CC1(C=CC(=O)O1)S(=O)(=O)[O-] WEEOYKXHMIPYQX-UHFFFAOYSA-L 20479;28947;1939 InChI=1S/C6H6O7S/c7-4(8)3-6(14(10,11)12)2-1-5(9)13-6/h1-2H,3H2,(H,7,8)(H,10,11,12)/p-2 C06676 CPD-10420 cpd04078 MNXM4847 Tosylate Tosylate C7H7O3S 171 ModelSEED -1 1 0 null 0 -93.7825 1.12697 3:-2.14 null null null Cc1ccc(cc1)S(=O)(=O)[O-] JOXIMZWYDAKGHI-UHFFFAOYSA-M HMDB59933 27023;27849;46028;9625 InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1 C06677 4-TOLUENESULFONATE cpd04079 MNXM3180 4-Sulfobenzyl alcohol 4-Sulfobenzyl alcohol C7H7O4S 187 ModelSEED -1 1 0 null 0 -130.012 1.13215 12:14.89;7:-2.31 12:-2.91 null null null OCc1ccc(cc1)S(=O)(=O)[O-] VVQVMHASNBSOOC-UHFFFAOYSA-M 11944;18312;1937;20298 InChI=1S/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)/p-1 C06678 4-SULFOBENZYL-ALCOHOL cpd04080 MNXM2194 4-Sulfobenzaldehyde 4-Sulfobenzaldehyde C7H5O4S 185 ModelSEED -1 1 0 null 0 -122.082 1.15874 7:-2.58 12:-7.15 null null null O=Cc1ccc(cc1)S(=O)(=O)[O-] XSAOGXMGZVFIIE-UHFFFAOYSA-M 11987;18256;1935;20366 InChI=1S/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)/p-1 C06679 4-SULFOBENZALDEHYDE cpd04081 MNXM10205 4-Hydroxyphthalate 4-Hydroxyphthalate C8H4O5 180 ModelSEED -2 1 0 null 0 -175.16 1.16566 11:2.87;13:9.7;8:5.6 13:-6.11 null null null Oc1ccc(c(c1)C(=O)[O-])C(=O)[O-] MWRVRCAFWBBXTL-UHFFFAOYSA-L 27600;1882;20427 InChI=1S/C8H6O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2 C06680 cpd04082 MNXM62239 Mitomycin Mitomycin C15H18N4O5 334 ModelSEED 0 1 0 null 0 -81.69 4.64371 21:15.13 21:-1.21;2:-3.43;20:0.6;23:-7.29;8:5.6 null null null CO[C@@]12[C@H]3N[C@H]3CN2C2=C([C-]1COC(=O)N)C(=O)[CH](C(=C)C2=O)[NH3+] TWSVZLVCDAGJHJ-QWPQFENESA-N HMDB14450 27504;25356;6953 InChI=1S/C15H17N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/q-1/t7-,13-,15+/m0/s1 C06681 CPD-17518 cpd04083 MNXM94851 DL-Cycloserine DL-Cycloserine C3H7N2O2 103 ModelSEED 1 1 0 null 0 -58.75 1.15238 5:4.21 7:-6.62;4:7.66;5:-0.74 null null null [N-]1OC[CH](C1=O)[NH3+] DYDCUQKUCUHJBH-UHFFFAOYSA-O InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/p+1 cpd04084 MNXM153260 Ceftriaxone Ceftriaxone C18H17N8O7S3 553 ModelSEED -1 1 0 null 0 -87.48 4.78465 30:7.63;9:13.35;22:2.88 19:3.63;30:-5.03;9:-5.33;20:0.23;27:-3.9 null null null CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])CSc1nc(=O)c(=O)[nH]n1C VAAUVRVFOQPIGI-SPQHTLEESA-M HMDB15343 29007;23059;3513;446214;53658 InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/p-1/b24-8-/t9-,15-/m1/s1 C06683 CPD-12294 cpd04085 MNXM88666 Valinomycin Valinomycin C54H90N6O18 1110 ModelSEED 0 1 0 null 0 -614.97 6.08672 67:14.78;15:13.68;55:15.14;39:14.52;31:14.29;5:14.04 39:-4.9;55:-4.9;5:-4.9;67:-4.89;31:-4.89;15:-4.89 null null null C[C@@H]1OC(=O)[CH](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@@H](OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC1=O)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C FCFNRCROJUBPLU-DNDCDFAISA-N 28545;27269;66347;9924 InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m0/s1 C06684 cpd04086 MNXM48152 Cycloheximide Cycloheximide C15H23NO4 281 ModelSEED 0 1 0 null 0 -108.44 1.72877 1:18.88;6:14.83;18:11.5 6:-2.88;18:-6.16;8:-7.52 null null null C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@@H](CC1CC(=O)NC(=O)C1)O YPHMISFOHDHNIV-FSZOTQKASA-N 27641;23484;4015 InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1 C06685 CPD-7099 cpd04087 MNXM55679 Griseofulvin Griseofulvin C17H19ClO6 354 ModelSEED 0 1 0 null 0 -138.46 3.88148 13:16.32 7:-8.04;23:-7.46;15:-6.29;21:-2.88;20:-9.69;17:-6.9 null null null COC1=CC(=O)C[C@H]([C@@]21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C DDUHZTYCFQRHIY-RBHXEPJQSA-N HMDB14544 27779;24429;5546 InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1 C06686 CPD-17786 cpd04088 MNXM64938 Norfloxacin Norfloxacin C16H17FN3O3 318 ModelSEED -1 1 0 null 0 -42.32 2.67737 19:5.77 23:8.68;14:-8.11;3:-0.05 null null null CCn1cc(C(=O)[O-])c(=O)c2c1cc(N1CC[NH2+]CC1)c(c2)F OGJPXUAPXNRGGI-UHFFFAOYSA-N HMDB15192 100246;7629 InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) C06687 cpd04089 MNXM80952 Rifampin Rifampin C43H57N4O12 821 ModelSEED -1 1 0 null 0 -200.589 5.50061 32:6.7;17:13.2;14:14.31;31:9.86;3:14.95;49:8.21 17:-1.12;56:7.47;52:1.47;3:-2.98;49:-6.23;14:-2.99 null null null CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CC[NH+](CC4)C)c(c(c2c(c3C)O)O)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@H]1C)OC(=O)C)C)O)C)O)C)/C JQXXHWHPUNPDRT-WLSIYKJHSA-N HMDB15179 28077;26577;45308;8858;71365 InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1 C06688 rfamp CPD-18727 cpd04090 MNXM88707 Vancomycin Vancomycin C66H76Cl2N9O24 1448 ModelSEED 1 1 0 null 0 10000000 10000000 69:12.94;88:9.3;86:10.63;84:8.19;89:2.49;42:12.06 88:-6.08;81:8.77;69:-5.41;8:9.93;86:-6.03;42:-5.5 null null null OC[C@H]1O[C@@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]([C@@H](c4ccc(O3)c(Cl)c4)O)NC(=O)[C@@H](CC(C)C)[NH2+]C)c3ccc(c(c3)c3c(O)cc(cc3[C@@H](NC2=O)C(=O)[O-])O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@H]([C@@](C1)(C)[NH3+])O MYPYJXKWCTUITO-LYRMYLQWSA-O HMDB14653 28001;27276;49941;9931;76842 InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p+1/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1 C06689 CPD-12245 cpd04091 MNXM45369 FR-008-III FR-008-III C59H84N2O18 1108 ModelSEED 0 1 0 null 0 -395.85 5.46627 76:3.68;10:13.1;27:14.95;55:10.89;8:13.9;29:12.06 9:9.11;8:-3.34;10:-3.6;29:-4.08;27:-2.96;79:2.88 null null null O[CH]1C[CH](O)CC(=O)CCCC(=O)CC(=O)O[CH]([CH](C[CH]([CH](CC(=O)c2ccc(cc2)N)O)C)C)[CH](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[CH](C[CH]2OC(C[CH](C1)O)(O)C[CH](O)[CH]2C(=O)[O-])O[CH]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)[NH3+])O OPGSFDUODIJJGF-JBUZINEHSA-N 3349 InChI=1S/C59H84N2O18/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-21-47(78-59-56(74)54(61)55(73)38(4)77-59)33-51(71)53(58(75)76)50(70)31-46(67)30-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)32-52(72)79-57(35)37(3)26-36(2)48(68)34-49(69)39-22-24-40(60)25-23-39/h5-16,18,21-25,35-38,43-45,47-48,50-51,53-57,59,64-66,68,70-71,73-74H,17,19-20,26-34,60-61H2,1-4H3,(H,75,76)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,21-16+/t35?,36?,37?,38-,43?,44?,45?,47?,48?,50?,51?,53?,54+,55-,56+,57?,59?/m1/s1 C06690 CPD-13108 cpd04092 MNXM40192 Actinorhodin Actinorhodin C32H24O14 632 ModelSEED -2 1 0 null 0 -399.08 5.98904 13:9.68;21:11.35;34:3.01;37:10.41;45:3.61;8:9.07 8:-4.18;33:-4.18;37:-4.13;12:-4.13 null null null [O-]C(=O)C[C@H]1O[C@H](C)C2=C(C1)C(=O)c1c(C2=O)c(O)c(cc1O)c1cc(O)c2c(c1O)C(=O)C1=C(C2=O)C[C@H](O[C@@H]1C)CC(=O)[O-] FXTIILIJTTYSLT-WYUUTHIRSA-K 2448;91020 InChI=1S/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)23-17(33)7-13(27(39)25(23)31(21)43)14-8-18(34)24-26(28(14)40)32(44)22-10(2)46-12(6-20(37)38)4-16(22)30(24)42/h7-12,41-44H,3-6H2,1-2H3,(H,35,36)(H,37,38)/p-3/t9-,10-,11+,12+/m1/s1 C06691 CPD1A0-6123 cpd04093 MNXM77721 Polyoxin B Polyoxin B C17H24N5O13 506 ModelSEED -1 1 0 null 0 -443.91 2.5506 11:9.29;31:14.62;29:14.14;14:12.85;9:13.46;22:2.5 9:-3.6;29:-3.39;14:-3.5;31:-3.37;17:-5.17;27:6.83 null null null OCc1cn(c(=O)[nH]c1=O)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)[CH](C(=O)[O-])NC(=O)[CH]([CH]([CH](COC(=O)N)O)O)[NH3+] YFZNSPMAOIVQRP-KHZLDBTCSA-M 27559;26193;8313 InChI=1S/C17H25N5O13/c18-6(8(25)5(24)3-34-16(19)32)13(29)20-7(15(30)31)11-9(26)10(27)14(35-11)22-1-4(2-23)12(28)21-17(22)33/h1,5-11,14,23-27H,2-3,18H2,(H2,19,32)(H,20,29)(H,30,31)(H,21,28,33)/p-1/t5?,6?,7?,8?,9-,10+,11+,14+/m0/s1 C06692 cpd04094 MNXM62345 Monensin Monensin C36H61O11 669 ModelSEED -1 1 0 null 0 -339.89 6.34738 29:4.24;41:11.38;13:15.02;43:14.4 14:-3.62;43:-3.32;3:-4.18;28:-3.07;22:-2.53;13:-2.89 null null null CO[C@H]([C@@H]([C@H]1O[C@@]2(CC[C@@](O2)(C)[C@H]2CC[C@@](O2)(CC)[C@@H]2O[C@H](C[C@@H]2C)[C@H]2O[C@@](O)(CO)[C@@H](C[C@@H]2C)C)C[C@@H]([C@H]1C)O)C)[C@@H](C(=O)[O-])C GAOZTHIDHYLHMS-KEOBGNEYSA-M 27617;25376;6973 InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/p-1/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1 C06693 cpd04095 MNXM125818 Fusidic acid Fusidic acid C31H47O6 515 ModelSEED -1 1 0 null 0 -154.39 9.85982 26:4.66;18:18.89 18:-1.16;37:-0.2;29:-7.01 null null null CC(=O)O[C@H]1C[C@]2([C@H](/C/1=C(/C(=O)[O-])\CCC=C(C)C)C[C@H]([C@@H]1[C@]2(C)CC[C@@H]2[C@]1(C)CC[C@H]([C@H]2C)O)O)C IECPWNUMDGFDKC-MZJAQBGESA-M HMDB15570 29013;24133;42742;5201;71321 InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/p-1/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1 C06694 fusa CPD0-1606 cpd04096 MNXM35391 2-Oxazolidinone 2-Oxazolidinone C3H5NO2 87 ModelSEED 0 1 0 null 0 -72.76 1.12585 2:13.2 2:-3.63 null null null O=C1NCCO1 IZXIZTKNFFYFOF-UHFFFAOYSA-N 1237 InChI=1S/C3H5NO2/c5-3-4-1-2-6-3/h1-2H2,(H,4,5) C06695 cpd04097 MNXM19009 pb Lead Pb 207 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [Pb] VTGDHUQFKRUPJV-UHFFFAOYSA-N InChI=1S/Pb.H cpd04098 MNXM658 arsni Arsenite H2AsO3 126 ModelSEED -1 1 0 null 0 10000000 10000000 2:6.84;3:11.32;4:19.5 4:-6.16;3:-6.16;2:-6.16 null null null [O-][As](O)O AQLMHYSWFMLWBS-UHFFFAOYSA-N HMDB11620 5696216 29242;29243;29866;13857;2846;49900;22635;49899 InChI=1S/AsH2O3/c2-1(3)4/h2-3H/q-1 C06697 aso3 CPD-763;CPD0-2040 cpd04099 MNXM1683 ppn Phosphonate H2O3P 81 ModelSEED -1 1 0 null 0 10000000 10000000 2:2.07;3:8.54 null null null [O-][PH](=O)O ABLZXFCXXLZCGV-UHFFFAOYSA-L HMDB01443 16215;14820;39856;8154;26066;29258;29259;33462;36361;26081;29196;44976;26067;45064;29197;45060 InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-2 C06701 ppt CPD-12755;CPD-12756;PHOSPHONATE;X-PHOSPHATE-GROUP cpd04100 MNXM5928 ag Ag Ag 108 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [Ag] FOIXSVOLVBLSDH-UHFFFAOYSA-N HMDB02659 49468;30051;49467 InChI=1S/Ag/q+1 C06710 ag AG+ cpd04101 MNXM1904 9-Fluorenol 9-Fluorenol C13H10O 182 ModelSEED 0 1 0 null 0 29.86 2.69225 14:13.83 14:-3.31 null null null O[CH]1c2ccccc2c2c1cccc2 AFMVESZOYKHDBJ-UHFFFAOYSA-N HMDB59803 16904;14269;24055;5110 InChI=1S/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H C06711 9FLUORENOL cpd04102 MNXM1717 9-Fluorenone 9-Fluorenone C13H8O 180 ModelSEED 0 1 0 null 0 33.32 2.73886 14:-7.55 null null null O=C1c2ccccc2c2c1cccc2 YLQWCDOCJODRMT-UHFFFAOYSA-N 17922;14270;24056;5111 InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H C06712 9FLUORENONE cpd04103 MNXM2188 3-HYDROXYPIMELOYL-COA 3-Hydroxypimelyl-CoA C28H42N7O20P3S 921 ModelSEED -4 1 0 null 0 -895.22 3.61772 58:4.32;30:2.61;26:2.01;23:1.46;22:6.72 9:-3.48;17:3.72;8:-9.18 null null null O[CH](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)CCCC(=O)[O-] VGEBXBQECGWCRH-JXUSAFQPSA-I HMDB12155 15485;11834;1551;20077;57343 InChI=1S/C28H46N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-16,21-23,27,36,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-5/t15?,16-,21-,22-,23+,27-/m1/s1 C06714 3hpimcoa 3-HYDROXYPIMELYL-COA cpd04104 MNXM2941 3-OXOPIMELOYL-COA 3-Ketopimelyl-CoA C28H40N7O20P3S 919 ModelSEED -4 1 0 null 0 -887.2 3.62838 30:2.6;58:4.25;26:2.01;22:1.46;23:6.72 9:-3.48;8:-9.18;17:3.66 null null null O=C(NCCSC(=O)CC(=O)CCCC(=O)[O-])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O KJXFOFKTZDJLMQ-UYRKPTJQSA-I 15492;11876;1649;20098;20178;57350 InChI=1S/C28H44N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-14,16,21-23,27,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-5/t16-,21-,22-,23+,27-/m1/s1 C06715 3opimcoa 3-OXOPIMELOYL-COA cpd04105 MNXM590 Mycothiol Mycothiol C17H30N2O12S 486 ModelSEED 0 1 0 null 0 -399.034 3.12843 32:9.96;23:14.46;19:12.6;21:13.08;17:13.96;15:13.49 21:-3.5;19:-3.49;23:-3.49;20:-3.49;15:-3.49;17:-3.38 null null null SC[C@@H](C(=O)N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)NC(=O)C MQBCDKMPXVYCGO-FQBKTPCVSA-N 879289 16768;14626;25440;7040 InChI=1S/C17H30N2O12S/c1-4(21)18-5(3-32)16(29)19-7-9(23)8(22)6(2-20)30-17(7)31-15-13(27)11(25)10(24)12(26)14(15)28/h5-15,17,20,22-28,32H,2-3H2,1H3,(H,18,21)(H,19,29)/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1 C06717 CPD1G-2 cpd04106 MNXM1854 S-Formylmycothiol S-Formylmycothiol C18H30N2O13S 514 ModelSEED 0 1 0 null 0 -431.22 3.18869 22:14.33;19:12.59;15:13.47;21:13.07;17:13.9;14:14.72 21:-3.5;19:-3.49;23:-3.49;20:-3.49;15:-3.49;17:-3.38 null null null O=CSC[C@@H](C(=O)N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)NC(=O)C JFPVMCRFDBEEHF-QFVXKRNMSA-N 879271 15735;12765;22045;8957 InChI=1S/C18H30N2O13S/c1-5(23)19-6(3-34-4-22)17(31)20-8-10(25)9(24)7(2-21)32-18(8)33-16-14(29)12(27)11(26)13(28)15(16)30/h4,6-16,18,21,24-30H,2-3H2,1H3,(H,19,23)(H,20,31)/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,16-,18+/m0/s1 C06718 CPD1G-121 cpd04107 MNXM3013 Dihydrophloroglucinol Dihydrophloroglucinol C6H8O3 128 ModelSEED 0 1 0 null 0 -83.29 0.844957 4:15.28;9:7.56 9:-6.05;8:-5.97;4:-2.77 null null null OC1CC(=O)CC(=O)C1 JUOPGIRJUCFNBD-UHFFFAOYSA-M 16370;14159;23760;4578;77638 InChI=1S/C6H8O3/c7-4-1-5(8)3-6(9)2-4/h1,6-7,9H,2-3H2/p-1 C06719 CPD-17 cpd04108 MNXM91813 dh3mchc 1,2-Dihydroxy-3-methylcyclohexa-3,5-dienecarboxylate C8H9O4 169 ModelSEED -1 1 0 null 0 -125.48 1.17899 9:3.68;5:12.56;7:14.26 5:-4.38;7:-3.55 null null null CC1=CC=C[C@]([C@H]1O)(O)C(=O)[O-] AXRMZRLNCOVFJZ-UHFFFAOYSA-M 17641;11181;18951;553 InChI=1S/C8H10O4/c1-5-3-2-4-8(12,6(5)9)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)/p-1 C06720 dh3mchc cpd04109 MNXM4525 cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene C12H10O2S 218 ModelSEED 0 1 0 null 0 4.21 2.52079 10:13.28;14:14.72 10:-3.49;14:-3.32;7:-8.51 null null null O[C@@H]1C=Cc2c([C@@H]1O)c1ccccc1s2 OOOXLVUNFHBSNL-UFBFGSQYSA-N 16941;10459;12790;23270 InChI=1S/C12H10O2S/c13-8-5-6-10-11(12(8)14)7-3-1-2-4-9(7)15-10/h1-6,8,12-14H/t8-,12-/m0/s1 C06721 CIS-12-DIHYDROXY-12-DIHYDRODIBENZOTHIO cpd04110 MNXM4218 1,2-Dihydroxydibenzothiophene 1,2-Dihydroxydibenzothiophene C12H8O2S 216 ModelSEED 0 1 0 null 0 -13.67 2.77305 14:10.89;10:7.39 7:-8.38;10:-6.51;14:-6.38 null null null Oc1ccc2c(c1O)c1ccccc1s2 VKHFOUIAKVUCEF-UHFFFAOYSA-N 17212;11157;18893;505 InChI=1S/C12H8O2S/c13-8-5-6-10-11(12(8)14)7-3-1-2-4-9(7)15-10/h1-6,13-14H C06722 12-DIHYDROXYDIBENZOTHIOPHENE cpd04111 MNXM2771 6-CARBOXYHEX-2-ENOYL-COA 6-Carboxyhex-2-enoyl-CoA C28H40N7O19P3S 903 ModelSEED -4 1 0 null 0 -836.37 3.61714 30:2.61;57:4.38;26:2.01;23:1.46;22:6.72 17:3.76;9:-3.48;8:-9.18 null null null O=C(NCCSC(=O)/C=C/CCCC(=O)[O-])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O JLSPXYVUFSDGNY-RGWPIYMPSA-I 15503;12208;20707;2174;57359 InChI=1S/C28H44N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h5,7,14-16,21-23,27,40-41H,3-4,6,8-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/b7-5+/t16-,21-,22-,23+,27-/m1/s1 C06723 6-CARBOXYHEX-2-ENOYL-COA cpd04112 MNXM3502 5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline 5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline C10H9NO3 191 ModelSEED 0 1 0 null 0 -73.78 1.7208 8:8.33;5:11.8;12:13.81 12:-6.28;8:-6.4;5:-0.09 null null null Oc1ccc2c(c1O)cc(c(=O)[nH]2)C IYHQVDIUZANYNW-UHFFFAOYSA-N 16937;12080;2001;20513 InChI=1S/C10H9NO3/c1-5-4-6-7(11-10(5)14)2-3-8(12)9(6)13/h2-4,12-13H,1H3,(H,11,14) C06725 CPD-982 cpd04113 MNXM3501 5,6-Dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline 5,6-Dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline C10H11NO3 193 ModelSEED 0 1 0 null 0 -55.9 2.36441 8:13.55;5:10.85;12:14.94 12:-3.28;8:-3.42;5:-0.28 null null null O[CH]1C=Cc2c([CH]1O)cc(c(=O)[nH]2)C SQVOTYNRTIAIBT-UHFFFAOYSA-N 17143;12079;2000;20509;20512 InChI=1S/C10H11NO3/c1-5-4-6-7(11-10(5)14)2-3-8(12)9(6)13/h2-4,8-9,12-13H,1H3,(H,11,14) C06726 CPD-981 cpd04114 MNXM3563 cis-1,2-Dihydro-3-ethylcatechol cis-1,2-Dihydro-3-ethylcatechol C8H12O2 140 ModelSEED 0 1 0 null 0 -43.09 1.16145 6:13.47;10:14.85 10:-3.27;6:-3.39 null null null CCC1=CC=C[C@@H]([C@@H]1O)O BACDCBUEYBFLFV-JGVFFNPUSA-N 16843;10456;12787;23263 InChI=1S/C8H12O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,7-10H,2H2,1H3/t7-,8+/m0/s1 C06727 CIS-12-DIHYDRO-3-ETHYLCATECHOL cpd04115 MNXM3484 3-Ethylcatechol 3-Ethylcatechol C8H10O2 138 ModelSEED 0 1 0 null 0 -49.39 1.07065 10:8.94;6:12.81 10:-6.29;6:-6.28 null null null CCc1cccc(c1O)O UUCQGNWZASKXNN-UHFFFAOYSA-N HMDB40177 16572;11794;1500;20015 InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,9-10H,2H2,1H3 C06728 3-ETHYLCATECHOL cpd04116 MNXM3734 dh4mchc 4-Methylcyclohexa-3,5-diene-1,2-cis-diol-1-carboxylic acid C8H9O4 169 ModelSEED -1 1 0 null 0 -125.48 1.17899 9:3.68;7:14.47;5:12.59 7:-3.46;5:-4.38 null null null CC1=C[CH](C(C=C1)(O)C(=O)[O-])O KWQSYZVAOWYCNP-POYBYMJQSA-M 49008;58768 InChI=1S/C8H10O4/c1-5-2-3-8(12,7(10)11)6(9)4-5/h2-4,6,9,12H,1H3,(H,10,11)/p-1/t6-,8+/m0/s1 C06729 dh4mchc CIS-12-DIHYDROXY-ETCETERA-CARBOXYLATE cpd04117 MNXM961 4mcat 4-Methylcatechol C7H8O2 124 ModelSEED 0 1 0 null 0 -51.01 1.06704 4:8.92;6:12.85 4:-6.29;6:-6.24 null null null Cc1ccc(c(c1)O)O ZBCATMYQYDCTIZ-UHFFFAOYSA-N HMDB00873 17254;12025;1897;20442;43962 InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 C06730 4mcat 4-METHYLCATECHOL cpd04118 MNXM2307 1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate 1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate C8H9O4 169 ModelSEED -1 1 0 null 0 -125.48 1.17899 9:14.46;5:12.42;10:3.67 5:-4.45;9:-3.46 null null null [O-]C(=O)C1(O)[CH](O)C=CC=C1C LHEBXDITPBTHSR-UHFFFAOYSA-M 16100;11156;18889;504;57640 InChI=1S/C8H10O4/c1-5-3-2-4-6(9)8(5,12)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)/p-1 C06731 12-DIHYDROXY-6-METHYLCYCLOHEXA-35-DIEN cpd04119 MNXM10640 alpha,beta-Didehydrotryptophan alpha,beta-Didehydrotryptophan C11H9N2O2 201 ModelSEED -1 1 0 null 0 -1.28 1.7263 14:3.09;7:16.13 13:7.49 null null null [O-]C(=O)/C(=C/c1c[nH]c2c1cccc2)/[NH2+] LKYWXXAVLLVJAS-UHFFFAOYSA-N 15802;10203;12286;22366;59192;57519;59193;78216;90891;90892 InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15) C06732;C21124 ALPHABETA-DIDEHYDROTRYPTOPHAN;CPD-11890 cpd04120 MNXM3886 8'-apo-beta-Carotenol 8'-apo-beta-Carotenol C30H42O 418 ModelSEED 0 1 0 null 0 152.52 4.89983 31:16.76 31:-2.03 null null null OC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C YKSARTKNUYWHKA-DOKBYWHISA-N 18092;12264;20804;2298 InChI=1S/C30H42O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,31H,12,19,22-23H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+ C06733 8-APO-BETA-CAROTENOL cpd04121 MNXM3791 14'-apo-beta-Carotenal 14'-apo-beta-Carotenal C22H30O 310 ModelSEED 0 1 0 null 0 99.61 3.22323 21:15.72 23:-4.26 null null null O=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C NGISIFNAHMKVQR-SSRYJDFZSA-N 17457;11324;19150;753 InChI=1S/C22H30O/c1-18(10-6-7-17-23)11-8-12-19(2)14-15-21-20(3)13-9-16-22(21,4)5/h6-8,10-12,14-15,17H,9,13,16H2,1-5H3/b7-6+,11-8+,15-14+,18-10+,19-12+ C06734 14-APO-BETA-CAROTENAL cpd04122 MNXM2212 amacald Aminoacetaldehyde C2H6NO 60 ModelSEED 1 1 0 null 0 -35.03 0.270224 1:16.64 3:7.81;4:-7.56 null null null C([NH3+])C=O LYIIBVSRGJSHAV-UHFFFAOYSA-O 17628;13766;22486;2647;42833;58213 InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2/p+1 C06735 aacald;amacald CPD-1772 cpd04123 MNXM2437 (11E)-Tetradecenoyl-CoA (11E)-Tetradecenoyl-CoA C35H57N7O17P3S 972 ModelSEED -3 1 0 null 0 -744.03 3.79766 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null CC/C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O WFGNMSCJASVFQK-XNKJMYHLSA-J 15460;10946;18625;273;57322 InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h5-6,22-24,28-30,34,45-46H,4,7-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b6-5+/t24-,28-,29-,30+,34-/m1/s1 C06736 E-11-TETRADECENOYL-COA cpd04124 MNXM2355 (11Z)-Tetradecenoyl-CoA (11Z)-Tetradecenoyl-CoA C35H57N7O17P3S 972 ModelSEED -3 1 0 null 0 -744.03 3.79766 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null CC/C=C\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O WFGNMSCJASVFQK-UQEDNJKXSA-J 15461;11078;18810;449;57323 InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h5-6,22-24,28-30,34,45-46H,4,7-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b6-5-/t24-,28-,29-,30+,34-/m1/s1 C06737 Z-11-TETRADECENOYL-COA cpd04125 MNXM5088 cis-p-Coumarate cis-p-Coumarate C9H7O3 163 ModelSEED -1 1 0 null 0 -71.75 1.10005 10:9.51;11:3.5 10:-5.95 null null null [O-]C(=O)/C=C\c1ccc(cc1)O NGSWKAQJJWESNS-UTCJRWHESA-M HMDB30677 17450;10488;12807;58152 InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3- C06738 CIS-P-COUMARATE cpd04126 MNXM3798 2'-Hydroxybiphenyl-2-sulfinate 2'-Hydroxybiphenyl-2-sulfinate C12H9O3S 233 ModelSEED -1 1 0 null 0 10000000 10000000 11:9.68;14:0.88 11:-5.59 null null null Oc1ccccc1c1ccccc1S(=O)[O-] HPKSNFTYZHYEKV-UHFFFAOYSA-M 18218;11462;19409;44576;44572;965 InChI=1S/C12H10O3S/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16(14)15/h1-8,13H,(H,14,15)/p-1 C06742 CPD-945 cpd04127 MNXM4054 N-Acetylphenylethylamine N-Acetylphenylethylamine C10H13NO 163 ModelSEED 0 1 0 null 0 -1.01 1.03127 8:16.21 8:-0.36 null null null CC(=O)NCCc1ccccc1 MODKMHXGCGKTLE-UHFFFAOYSA-N 18177;12581;21627;7220 InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12) C06746 N-ACETYLPHENYLETHYLAMINE cpd04128 MNXM75017 PMSF PMSF C7H7FO2S 174 ModelSEED 0 1 0 null 0 10000000 10000000 2:18.61 null null null FS(=O)(=O)Cc1ccccc1 YBYRMVIVWMBXKQ-UHFFFAOYSA-N 8102 InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2 C06747 CPD-5541 cpd04129 MNXM2831 2-Propanamine 2-Propanamine C3H10N 60 ModelSEED 1 1 0 null 0 -8.47 0.33068 4:10.43 null null null CC([NH3+])C JJWLVOIRVHMVIS-UHFFFAOYSA-O 15739;14476;24914;6045;57492 InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3/p+1 C06748 ISOPROPYLAMINE cpd04130 MNXM2792 6-Hydroxycyclohex-1-enecarbonyl-CoA 6-Hydroxycyclohex-1-enecarbonyl-CoA C28H41N7O18P3S 888 ModelSEED -3 1 0 null 0 -790.69 3.78959 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=C(NCCSC(=O)C1=CCCC[CH]1O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O WBCJUEJWJADAGR-CRVKRRNDSA-J HMDB12179 15505;12215;20724;2189;57361 InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,16-17,20-22,26,36,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t16?,17-,20-,21-,22+,26-/m1/s1 C06749 6hch1eccoa 6-HYDROXYCYCLOHEX-1-ENE-1-CARBONYL-COA cpd04131 MNXM7757 Prenyl-L-cysteine Prenyl-L-cysteine C8H15NO2S 189 ModelSEED 0 1 0 null 0 -51.06 0.955984 8:2.66 6:9.14 null null null CC(=CCSC[C@@H](C(=O)[O-])[NH3+])C ULHWZNASVJIOEM-ZETCQYMHSA-N HMDB12286 13796;47914;13675;26251;8396 InChI=1S/C8H15NO2S/c1-6(2)3-4-12-5-7(9)8(10)11/h3,7H,4-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 C06751 S-PRENYL-L-CYSTEINE cpd04132 MNXM3133 Dutch liquid Dutch liquid C2H4Cl2 98 ModelSEED 0 1 0 null 0 -18.24 1.04068 null null null ClCCCl WSLDOOZREJYCGB-UHFFFAOYSA-N HMDB29571 27789;18881;49557;497 InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2 C06752 12-DICHLOROETHANE cpd04133 MNXM2318 2-Chloroethanol 2-Chloroethanol C2H5ClO 80 ModelSEED 0 1 0 null 0 -49.96 0.527326 3:14.98 3:-2.81 null null null OCCCl SZIFAVKTNFCBPC-UHFFFAOYSA-N 28200;1044;19507 InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2 C06753 2-CHLOROETHANOL cpd04134 MNXM1816 2-Chloroethanal 2-Chloroethanal C2H3ClO 78 ModelSEED 0 1 0 null 0 -40.48 0.515719 2:11.84 3:-7.29 null null null ClCC=O QSKPIOLLBIHNAC-UHFFFAOYSA-N HMDB13860 27871;23122;3621 InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2 C06754 CHLOROACETALDEHYDE cpd04135 MNXM1468 Chloroacetic acid Chloroacetic acid C2H2ClO2 93 ModelSEED -1 1 0 null 0 -93.18 0.501389 3:3.06 null null null [O-]C(=O)CCl FOCAUTSVDIKZOP-UHFFFAOYSA-M HMDB31331 23123;27869;23125;3622 InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1 C06755 CHLOROACETIC-ACID cpd04136 MNXM3685 p-xyl p-Xylene C8H10 106 ModelSEED 0 1 0 null 0 30 1.22892 null null null Cc1ccc(cc1)C URLKBWYHVLBVBO-UHFFFAOYSA-N HMDB59924 27417;10633;25832;45248 InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3 C06756 p_xyl CPD-1422 cpd04137 MNXM3500 4mbzalc 4-Tolylcarbinol C8H10O 122 ModelSEED 0 1 0 null 0 -9.91 0.866006 7:15.01 7:-2.8 null null null OCc1ccc(cc1)C KMTDMTZBNYGUNX-UHFFFAOYSA-N HMDB41609 1895;25828 InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3 C06757 4mbzalc 4-METHYLBENZYL-ALCOHOL cpd04138 MNXM4077 4mbzald p-Tolualdehyde C8H8O 120 ModelSEED 0 1 0 null 0 -1.98 0.900487 7:-7.1 null null null O=Cc1ccc(cc1)C FXLOVSHXALFLKQ-UHFFFAOYSA-N HMDB29638 28617;10632;25831 InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3 C06758 4mbzald CPD-8773 cpd04139 MNXM2927 hmccms 2-Hydroxy-5-methyl-cis,cis-muconic semialdehyde C7H7O4 155 ModelSEED -1 1 0 null 0 -109.57 1.15245 9:3.68;6:11.77 6:-6.08;11:-4.89 null null null O=C/C(=C\CC(=O)C(=O)[O-])/C ADNFTGVUUFRKSK-JGDUWUCISA-M 28027;1131;19614 InChI=1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/p-1/b5-2-,6-3+ C06760 hmccms CPD-9163 cpd04140 MNXM147326 2-Oxohex-trans-4-enoate 2-Oxohex-trans-4-enoate C6H7O3 127 ModelSEED -1 1 0 null 0 -85.47 0.576243 5:3.42 4:-9.74 null null null [O-]C(=O)C(=O)/C=C/CC XGNKMQBCAVIQOR-NSCUHMNNSA-M 19751;28998;1255;38351;38353 InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/p-1/b3-2+ C06761 cpd04141 MNXM2488 4hoxoh 4-Hydroxy-2-oxohexanoate C6H9O4 145 ModelSEED -1 1 0 null 0 -145.87 0.400264 7:15.17;1:18.7;8:3.26 5:-9.71;7:-2.73 null null null [O-]C(=O)C(=O)C[CH](CC)O ALFQPWXBAWHVDP-UHFFFAOYSA-M 27530;1839;20376;53800 InChI=1S/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)/p-1 C06762 4hoxoh cpd04142 MNXM588156 Nojirimycin Nojirimycin C6H13NO5 179 ModelSEED 0 1 0 null 0 -175.5 1.36163 11:13.43;12:14.26;8:15.53;10:14.97;6:12.64 11:-3.68;3:7.1;12:-3.59;10:-3.5;6:-3.36;8:-2.74 null null null OC[C@H]1[NH2+][CH](O)[C@@H]([C@H]([C@@H]1O)O)O BGMYHTUCJVZIRP-GASJEMHNSA-O 28945;25574;7608 InChI=1S/C6H13NO5/c8-1-2-3(9)4(10)5(11)6(12)7-2/h2-12H,1H2/p+1/t2-,3-,4+,5-,6?/m1/s1 C06763 CPD-16889 cpd04143 MNXM83975 Tetranactin Tetranactin C44H72O12 792 ModelSEED 0 1 0 null 0 -359.04 5.05069 23:-6.98;52:-3.6;24:-2.82;2:-2.4;11:-6.56;30:-3.18 null null null CC[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](CC)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@@H](C[C@@H]2O[C@H]([C@@H](C(=O)O[C@H](C[C@H]3O[C@@H]([C@H](C(=O)O1)C)CC3)CC)C)CC2)CC NKNPHSJWQZXWIX-DCVDGXQQSA-N 9497 InChI=1S/C44H72O12/c1-9-29-21-33-13-17-38(49-33)26(6)42(46)54-31(11-3)23-35-15-19-40(51-35)28(8)44(48)56-32(12-4)24-36-16-20-39(52-36)27(7)43(47)55-30(10-2)22-34-14-18-37(50-34)25(5)41(45)53-29/h25-40H,9-24H2,1-8H3/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38+,39+,40- C06764 cpd04144 MNXM43293 Flavomycin Flavomycin C69H104N4O35P 1579 ModelSEED -3 1 0 null 0 -1091.23 8.11218 79:12.49;19:1.57;100:7.83;26:3.09;43:3.74;55:13 79:-3.74;55:-3.74;13:-3.6;100:-5.93;87:-5.59 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O[C@@H]([C@@]([C@@H]3OC(=O)N)(C)O)C(=O)[O-])OP(=O)(OC[C@H](C(=O)[O-])OC/C=C(/CC/C=C/C(CCC(=C)C/C=C(/CCC=C(C)C)\C)(C)C)\C)[O-])[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2NC(=O)C)O)O[C@@H]2O[C@H](C(=O)NC3=C(O)CCC3=O)[C@@H]([C@@H]([C@H]2O)O)O)O)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O PERZMHJGZKHNGU-JGYWJTCASA-K 28908;25360;5075 InChI=1S/C69H107N4O35P/c1-30(2)15-14-17-31(3)18-19-33(5)22-25-68(9,10)24-13-12-16-32(4)23-26-96-41(60(88)89)29-98-109(94,95)108-66-56(57(107-67(70)92)69(11,93)58(106-66)61(90)91)105-63-44(72-36(8)76)47(81)54(40(101-63)28-97-64-51(85)48(82)45(79)39(27-74)100-64)103-62-43(71-35(7)75)46(80)53(34(6)99-62)102-65-52(86)49(83)50(84)55(104-65)59(87)73-42-37(77)20-21-38(42)78/h13,15,18,23-24,34,39-41,43-58,62-66,74,77,79-86,93H,5,12,14,16-17,19-22,25-29H2,1-4,6-11H3,(H2,70,92)(H,71,75)(H,72,76)(H,73,87)(H,88,89)(H,90,91)(H,94,95)/p-3/b24-13+,31-18+,32-23+/t34-,39-,40-,41-,43-,44-,45-,46-,47-,48+,49+,50-,51-,52-,53-,54-,55+,56-,57-,58-,62+,63+,64-,65-,66-,69+/m1/s1 C06765 MOENOMYCIN cpd04145 MNXM526205 Hemine Hemine C34H30ClFeN4O4 649 ModelSEED 0 1 0 null 0 10000000 10000000 41:4.2;43:-2.78 4:1.26;3:3.6;2:5.52 null null null C=CC1=C(C)C2=NC1=Cc1c(C)c(c3n1[Fe](n1c(=C2)c(C=C)c(c1=CC1=NC(=C3)C(=C1C)CCC(=O)[O-])C)Cl)CCC(=O)[O-] BTIJJDXEELBZFS-MVOJXMGJSA-N InChI=1S/C34H34N4O4.ClH.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);1H;/q;;+3/b25-13-,26-13?,27-14?,28-15-,29-14-,30-15?,31-16-,32-16?;; C06767 cpd04146 MNXM13259 Vibriobactin Vibriobactin C35H39N5O11 705 ModelSEED 0 1 0 null 0 -256.59 4.70693 50:12.39;43:11.43;39:7.21;47:8.18;14:11.91;10:7.7 15:0.29;43:-6.33;47:-6.53;50:-6.32;14:-6.32;24:-0.41 null null null C[C@H]1OC(=N[C@@H]1C(=O)N(CCCNC(=O)c1cccc(c1O)O)CCCNC(=O)[C@@H]1N=C(O[C@H]1C)c1cccc(c1O)O)c1cccc(c1O)O LLMKLMMXMOTPRU-YOAXHERRSA-N 9973 InChI=1S/C35H39N5O11/c1-18-26(38-33(50-18)21-9-4-12-24(42)29(21)45)32(48)37-15-7-17-40(16-6-14-36-31(47)20-8-3-11-23(41)28(20)44)35(49)27-19(2)51-34(39-27)22-10-5-13-25(43)30(22)46/h3-5,8-13,18-19,26-27,41-46H,6-7,14-17H2,1-2H3,(H,36,47)(H,37,48)/t18-,19+,26+,27-/m0/s1 C06769 CPD-2002 cpd04147 MNXM40188 Dactinomycin Dactinomycin C62H86N12O16 1254 ModelSEED 0 1 0 null 0 10000000 10000000 24:14.03;37:13.45;29:12.92;15:14.74 14:-2.39;88:-4.58;24:-4.51;80:-4;37:-4.54;29:-4.54 null null null O=C1N[CH](C(C)C)C(=O)N2CCC[CH]2C(=O)N(C)CC(=O)N([CH](C(=O)O[CH]([CH]1NC(=O)c1c2nc3c(ccc(c3oc2c(c(=O)c1N)C)C)C(=O)N[CH]1[CH](C)OC(=O)[CH](C(C)C)N(C)C(=O)CN(C(=O)[CH]2N(C(=O)[CH](NC1=O)C(C)C)CCC2)C)C)C(C)C)C RJURFGZVJUQBHK-UHFFFAOYSA-N HMDB15105 125400;27666;22218;2446 InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79) C06770 ACTINOMYCIN-D cpd04148 MNXM13159 Trolamine Trolamine C6H16NO3 150 ModelSEED 1 1 0 null 0 -99.28 1.33765 8:15.21;9:15.69;10:16.17 1:8.44;8:-2.5;10:-2.5;9:-2.5 null null null OCC[NH+](CCO)CCO GSEJCLTVZPLZKY-UHFFFAOYSA-O HMDB32538 132755;28621;27108;39717;9707 InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2/p+1 C06771 CPD0-2459 cpd04149 MNXM7301 Diethanolamine Diethanolamine C4H12NO2 106 ModelSEED 1 1 0 null 0 -70.57 0.998421 6:15.39;7:15.99 1:9.26;6:-2.5;7:-2.5 null null null OCC[NH2+]CCO ZBCBWPMODOFKDW-UHFFFAOYSA-O HMDB04437;HMDB03091 28123;23706;4519 InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2/p+1 C06772 cpd04150 MNXM33152 11-O-Demethylpradinone II 11-O-Demethylpradinone II C24H15O11 479 ModelSEED -1 1 0 null 0 -317.92 5.59754 35:7.03;26:2.58;10:10.84;16:9.78;14:11.4;34:12.03 17:-3.57;16:-3.8;14:-6.83;34:-3.81;10:-3.81;19:-3.48 null null null Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1O)c1c([C@@H]([C@H]2O)O)cc(c(c1O)C(=O)[O-])C WPQNJCYILUYTQH-MBSDFSHPSA-L 724 InChI=1S/C24H16O11/c1-5-2-7-12(19(29)10(5)24(34)35)13-14(23(33)18(7)28)22(32)16-15(21(13)31)17(27)8-3-6(25)4-9(26)11(8)20(16)30/h2-4,18,23,25-26,28-29,31-33H,1H3,(H,34,35)/p-2/t18-,23-/m0/s1 C06773 cpd04151 MNXM33148 11-O-Demethyl-7-methoxypradinone II 11-O-Demethyl-7-methoxypradinone II C25H17O11 493 ModelSEED -1 1 0 null 0 -303.27 5.59716 36:7.03;29:2.58;35:10.96;14:13.19;10:10.06;17:11.67 14:-3.57;17:-6.83;35:-3.81;10:-3.81;21:-3.48;12:-6.59 null null null COc1c2[C@H](O)[C@@H](O)c3c(c2c(c2c1C(=O)c1c(C2=O)cc(cc1O)O)O)c(O)c(c(c3)C)C(=O)[O-] KHCWAAXIQILFRK-CVDCTZTESA-L 720 InChI=1S/C25H18O11/c1-6-3-8-13(20(30)11(6)25(34)35)14-16(23(33)19(8)29)24(36-2)17-15(22(14)32)18(28)9-4-7(26)5-10(27)12(9)21(17)31/h3-5,19,23,26-27,29-30,32-33H,1-2H3,(H,34,35)/p-2/t19-,23-/m0/s1 C06774 cpd04152 MNXM33151 11-O-Demethylpradinone I 11-O-Demethylpradinone I C24H15O10 463 ModelSEED -1 1 0 null 0 -278.44 5.47665 10:9.55;16:13.31;14:11.88;25:2.58;33:11;34:7.06 18:-3.47;16:-3.49;14:-6.83;33:-3.81;34:-7.02;10:-3.88 null null null Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)cc2c(c1O)c1c([C@@H]([C@H]2O)O)cc(c(c1O)C(=O)[O-])C ROFMCMXCPNFONV-SFTDATJTSA-L 723 InChI=1S/C24H16O10/c1-6-2-8-15(22(31)13(6)24(33)34)16-10(21(30)20(8)29)5-11-17(23(16)32)19(28)9-3-7(25)4-12(26)14(9)18(11)27/h2-5,20-21,25-26,29-32H,1H3,(H,33,34)/p-2/t20-,21-/m0/s1 C06775 cpd04153 MNXM33149 11-O-Demethylpradimicinone I 11-O-Demethylpradimicinone I C27H20NO11 534 ModelSEED -1 1 0 null 0 -309.21 5.52009 36:11.08;14:7.43;10:9.76;37:6.82;16:13.25;38:2.54 14:-6.78;16:-3.49;18:-3.46;36:-3.81;10:-3.88;25:-4.06 null null null Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)cc2c(c1O)c1c([C@@H]([C@H]2O)O)cc(c(c1O)C(=O)N[CH](C(=O)[O-])C)C IJJFUQHXTUKIGS-KADLPKKJSA-L 721 InChI=1S/C27H21NO11/c1-7-3-10-17(24(35)15(7)26(37)28-8(2)27(38)39)18-12(23(34)22(10)33)6-13-19(25(18)36)21(32)11-4-9(29)5-14(30)16(11)20(13)31/h3-6,8,22-23,29-30,33-36H,1-2H3,(H,28,37)(H,38,39)/p-2/t8?,22-,23-/m0/s1 C06776 cpd04154 MNXM77917 Pradimicinone I Pradimicinone I C28H22NO11 548 ModelSEED -1 1 0 null 0 -294.56 5.52473 36:9.45;14:7.18;18:14.59;16:13.25;10:10.07;38:2.54 37:-6.41;16:-3.49;18:-3.46;36:-3.81;10:-3.88;25:-4.06 null null null COc1cc(O)c2c(c1)C(=O)c1c(C2=O)cc2c(c1O)c1c([C@@H]([C@H]2O)O)cc(c(c1O)C(=O)N[CH](C(=O)[O-])C)C MXDWXJYFRRURMW-BCGWSGGWSA-L 8352 InChI=1S/C28H23NO11/c1-8-4-11-18(25(35)16(8)27(37)29-9(2)28(38)39)19-13(24(34)23(11)33)7-14-20(26(19)36)22(32)12-5-10(40-3)6-15(30)17(12)21(14)31/h4-7,9,23-24,30,33-36H,1-3H3,(H,29,37)(H,38,39)/p-2/t9?,23-,24-/m0/s1 C06777 cpd04155 MNXM33150 11-O-Demethylpradimicinone II 11-O-Demethylpradimicinone II C27H20NO12 550 ModelSEED -1 1 0 null 0 -348.69 5.64006 38:6.78;39:2.47;16:9.9;10:11.81;37:10.99;14:7.39 19:-3.47;14:-6.78;16:-3.8;37:-3.81;10:-3.81;17:-3.56 null null null Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1O)c1c([C@@H]([C@H]2O)O)cc(c(c1O)C(=O)N[CH](C(=O)[O-])C)C ZYIREGFVRPWOMN-MAVRXOSISA-L 722 InChI=1S/C27H21NO12/c1-6-3-9-14(21(33)12(6)26(38)28-7(2)27(39)40)15-16(25(37)20(9)32)24(36)18-17(23(15)35)19(31)10-4-8(29)5-11(30)13(10)22(18)34/h3-5,7,20,25,29-30,32-33,35-37H,1-2H3,(H,28,38)(H,39,40)/p-2/t7?,20-,25-/m0/s1 C06778 cpd04156 MNXM33147 11-O-Demethyl-7-methoxypradimicinone II 11-O-Demethyl-7-methoxypradimicinone II C28H22NO12 564 ModelSEED -1 1 0 null 0 -334.04 5.64179 38:11.1;39:6.78;17:13.14;40:2.47;14:7.39;10:10.26 19:-3.47;14:-6.78;38:-3.81;10:-3.81;17:-3.56;27:-4.06 null null null COc1c2[C@H](O)[C@@H](O)c3c(c2c(c2c1C(=O)c1c(C2=O)cc(cc1O)O)O)c(O)c(c(c3)C)C(=O)N[CH](C(=O)[O-])C LUUJABHWSNILKN-ZMZKXLKISA-L 719 InChI=1S/C28H23NO12/c1-7-4-10-15(22(34)13(7)27(38)29-8(2)28(39)40)16-18(25(37)21(10)33)26(41-3)19-17(24(16)36)20(32)11-5-9(30)6-12(31)14(11)23(19)35/h4-6,8,21,25,30-31,33-34,36-37H,1-3H3,(H,29,38)(H,39,40)/p-2/t8?,21-,25-/m0/s1 C06779 cpd04157 MNXM77918 Pradimicinone II Pradimicinone II C28H22NO12 564 ModelSEED -1 1 0 null 0 -334.04 5.64179 14:7.15;39:2.47;10:11.71;37:9.48;16:10.14;17:13.29 19:-3.47;16:-3.8;37:-3.81;10:-3.81;17:-3.56;26:-4.06 null null null COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1O)c1c([C@@H]([C@H]2O)O)cc(c(c1O)C(=O)N[CH](C(=O)[O-])C)C SBIJXMUETDVEQB-CJERNAKNSA-L 8353 InChI=1S/C28H23NO12/c1-7-4-10-15(22(33)13(7)27(38)29-8(2)28(39)40)16-17(26(37)21(10)32)25(36)19-18(24(16)35)20(31)11-5-9(41-3)6-12(30)14(11)23(19)34/h4-6,8,21,26,30,32-33,35-37H,1-3H3,(H,29,38)(H,39,40)/p-2/t8?,21-,26-/m0/s1 C06780 cpd04158 MNXM39134 7-Methoxypradimicinone II 7-Methoxypradimicinone II C29H24NO12 578 ModelSEED -1 1 0 null 0 -319.39 5.67782 38:9.61;17:13.14;14:7.15;40:2.47;19:14.5;10:10.44 19:-3.47;39:-6.41;38:-3.81;10:-3.81;17:-3.56;27:-4.06 null null null COc1c2[C@H](O)[C@@H](O)c3c(c2c(c2c1C(=O)c1c(C2=O)cc(cc1O)OC)O)c(O)c(c(c3)C)C(=O)N[CH](C(=O)[O-])C GRWBRZRHHYOYGA-ZCUHFZEISA-L 2270 InChI=1S/C29H25NO12/c1-8-5-11-16(23(34)14(8)28(38)30-9(2)29(39)40)17-19(26(37)22(11)33)27(42-4)20-18(25(17)36)21(32)12-6-10(41-3)7-13(31)15(12)24(20)35/h5-7,9,22,26,31,33-34,36-37H,1-4H3,(H,30,38)(H,39,40)/p-2/t9?,22-,26-/m0/s1 C06781 cpd04159 MNXM39120 7-Hydroxylpradimicin A 7-Hydroxylpradimicin A C40H44N2O19 856 ModelSEED 0 1 0 null 0 -532.75 6.60683 14:11.66;19:10.16;48:9.56;10:7.14;45:2.17;57:12.61 50:8.79;57:-3.74;36:-3.73;19:-3.8;48:-3.81;14:-3.81 null null null COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1O)c1c([C@@H]([C@H]2O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[NH2+]C)cc(c(c1O)C(=O)N[CH](C(=O)[O-])C)C VBTCKXSLQWDWIM-RJZZKAENSA-M 2269 InChI=1S/C40H44N2O19/c1-10-6-15-20(28(47)18(10)37(54)42-11(2)38(55)56)21-22(31(50)24-23(30(21)49)26(45)14-7-13(57-5)8-16(43)19(14)29(24)48)32(51)35(15)60-40-34(53)36(25(41-4)12(3)59-40)61-39-33(52)27(46)17(44)9-58-39/h6-8,11-12,17,25,27,32-36,39-41,43-44,46-47,49-53H,9H2,1-5H3,(H,42,54)(H,55,56)/p-1/t11?,12-,17-,25+,27+,32+,33-,34-,35+,36+,39+,40+/m1/s1 C06782 cpd04160 MNXM77915 Pradimicin B Pradimicin B C35H36N2O14 708 ModelSEED 0 1 0 null 0 -373.01 5.92536 44:2.24;19:13.55;10:7.17;14:10.1;47:9.54;35:12.73 35:-3.73;19:-3.49;47:-3.81;14:-3.88;42:-3.38;49:8.83 null null null COc1cc(O)c2c(c1)C(=O)c1c(C2=O)cc2c(c1O)c1c([C@@H]([C@H]2O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O)[NH2+]C)cc(c(c1O)C(=O)N[CH](C(=O)[O-])C)C DHQWPIXFALDZDJ-LPEZYDJLSA-M 8350 InChI=1S/C35H36N2O14/c1-10-6-17-22(28(42)19(10)33(46)37-11(2)34(47)48)21-15(27(41)32(17)51-35-31(45)30(44)24(36-4)12(3)50-35)9-16-23(29(21)43)26(40)14-7-13(49-5)8-18(38)20(14)25(16)39/h6-9,11-12,24,27,30-32,35-36,38,41-45H,1-5H3,(H,37,46)(H,47,48)/p-1/t11-,12-,24+,27+,30+,31-,32+,35+/m1/s1 C06783 cpd04161 MNXM77914 Pradimicin A Pradimicin A C40H44N2O18 840 ModelSEED 0 1 0 null 0 -493.27 6.49983 47:2.24;14:7.17;10:10.09;42:9.53;37:12.5;56:13.09 56:-3.74;37:-3.73;59:-3.51;42:-3.81;10:-3.88;50:8.78 null null null COc1cc(O)c2c(c1)C(=O)c1c(C2=O)cc2c(c1O)c1c([C@@H]([C@H]2O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[NH2+]C)cc(c(c1O)C(=O)N[CH](C(=O)[O-])C)C WPICPWIIIBCXCV-NJGWPHBESA-M 8349 InChI=1S/C40H44N2O18/c1-11-6-18-24(31(49)21(11)37(53)42-12(2)38(54)55)23-16(9-17-25(32(23)50)28(46)15-7-14(56-5)8-19(43)22(15)27(17)45)29(47)35(18)59-40-34(52)36(26(41-4)13(3)58-40)60-39-33(51)30(48)20(44)10-57-39/h6-9,12-13,20,26,29-30,33-36,39-41,43-44,47-52H,10H2,1-5H3,(H,42,53)(H,54,55)/p-1/t12-,13-,20-,26+,29+,30+,33-,34-,35+,36+,39+,40+/m1/s1 C06784 cpd04162 MNXM49278 Dexylosylpradimicin C Dexylosylpradimicin C C34H34N2O14 694 ModelSEED 0 1 0 null 0 -381.56 5.85076 47:2.24;16:13.55;37:12.74;14:7.17;10:10.09;42:9.52 37:-3.73;50:8.77;16:-3.49;42:-3.81;10:-3.88;45:-3.38 null null null COc1cc(O)c2c(c1)C(=O)c1c(C2=O)cc2c(c1O)c1c([C@@H]([C@H]2O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O)[NH3+])cc(c(c1O)C(=O)N[CH](C(=O)[O-])C)C RLAZQZRIYCOWMY-OVAHQGMASA-M 4473 InChI=1S/C34H34N2O14/c1-9-5-16-21(27(41)18(9)32(45)36-10(2)33(46)47)20-14(26(40)31(16)50-34-30(44)29(43)23(35)11(3)49-34)8-15-22(28(20)42)25(39)13-6-12(48-4)7-17(37)19(13)24(15)38/h5-8,10-11,23,26,29-31,34,37,40-44H,35H2,1-4H3,(H,36,45)(H,46,47)/p-1/t10?,11-,23+,26+,29+,30-,31+,34+/m1/s1 C06785 cpd04163 MNXM77916 Pradimicin C Pradimicin C C39H42N2O18 826 ModelSEED 0 1 0 null 0 -501.82 6.4319 44:2.24;47:9.51;14:10.09;35:12.5;55:13.09;10:7.16 55:-3.74;35:-3.73;58:-3.51;47:-3.81;14:-3.88;50:8.68 null null null COc1cc(O)c2c(c1)C(=O)c1c(C2=O)cc2c(c1O)c1c([C@@H]([C@H]2O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[NH3+])cc(c(c1O)C(=O)N[CH](C(=O)[O-])C)C IHIIRQILYAXIOH-NUVDETJMSA-M 8351 InChI=1S/C39H42N2O18/c1-10-5-17-23(30(48)20(10)36(52)41-11(2)37(53)54)22-15(8-16-24(31(22)49)27(45)14-6-13(55-4)7-18(42)21(14)26(16)44)28(46)34(17)58-39-33(51)35(25(40)12(3)57-39)59-38-32(50)29(47)19(43)9-56-38/h5-8,11-12,19,25,28-29,32-35,38-39,42-43,46-51H,9,40H2,1-4H3,(H,41,52)(H,53,54)/p-1/t11-,12-,19-,25+,28+,29+,32-,33-,34+,35+,38+,39+/m1/s1 C06786 cpd04164 MNXM49277 Dexylosylbenanomicin A Dexylosylbenanomicin A C34H32NO15 694 ModelSEED -1 1 0 null 0 -416.81 5.8651 16:13.31;42:9.45;14:7.18;10:10.07;47:2.54;37:12.61 50:-3.47;37:-3.74;45:-3.51;16:-3.49;42:-3.81;10:-3.88 null null null COc1cc(O)c2c(c1)C(=O)c1c(C2=O)cc2c(c1O)c1c([C@@H]([C@H]2O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O)O)cc(c(c1O)C(=O)N[CH](C(=O)[O-])C)C PRUXMUKWYBVNMB-OVAHQGMASA-L 4472 InChI=1S/C34H33NO15/c1-9-5-16-21(27(41)18(9)32(45)35-10(2)33(46)47)20-14(26(40)31(16)50-34-30(44)29(43)23(37)11(3)49-34)8-15-22(28(20)42)25(39)13-6-12(48-4)7-17(36)19(13)24(15)38/h5-8,10-11,23,26,29-31,34,36-37,40-44H,1-4H3,(H,35,45)(H,46,47)/p-2/t10?,11-,23+,26+,29+,30-,31+,34+/m1/s1 C06787 cpd04165 MNXM43425 Benanomicin A Benanomicin A C39H40NO19 826 ModelSEED -1 1 0 null 0 -537.07 6.44987 47:9.45;10:7.18;55:12.98;35:12.45;14:10.07;44:2.54 35:-3.74;55:-3.74;58:-3.51;19:-3.49;47:-3.81;14:-3.88 null null null COc1cc(O)c2c(c1)C(=O)c1c(C2=O)cc2c(c1O)c1c([C@@H]([C@H]2O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)cc(c(c1O)C(=O)N[CH](C(=O)[O-])C)C GOYUMGXIFMGKFN-FWFMMWRZSA-L 3010 InChI=1S/C39H41NO19/c1-10-5-17-23(30(48)20(10)36(52)40-11(2)37(53)54)22-15(8-16-24(31(22)49)27(45)14-6-13(55-4)7-18(41)21(14)26(16)44)28(46)34(17)58-39-33(51)35(25(43)12(3)57-39)59-38-32(50)29(47)19(42)9-56-38/h5-8,11-12,19,25,28-29,32-35,38-39,41-43,46-51H,9H2,1-4H3,(H,40,52)(H,53,54)/p-2/t11?,12-,19-,25+,28+,29+,32-,33-,34+,35+,38+,39+/m1/s1 C06788 cpd04166 MNXM3102 PCE Tetrachloroethene C2Cl4 164 ModelSEED 0 1 0 null 0 6.52 2.08306 null null null ClC(=C(Cl)Cl)Cl CYTYCFOTNPOANT-UHFFFAOYSA-N HMDB41980 17300;15216;26890;9471 InChI=1S/C2Cl4/c3-1(4)2(5)6 C06789 TETRACHLOROETHENE cpd04167 MNXM1198 TCE Trichloroethene C2HCl3 130 ModelSEED 0 1 0 null 0 5.86 1.22611 null null null ClC=C(Cl)Cl XSTXAVWGXDQKEL-UHFFFAOYSA-N HMDB29593 16602;15257;27099;9686 InChI=1S/C2HCl3/c3-1-2(4)5/h1H C06790 TRICHLOROETHENE cpd04168 MNXM149903 DCE Dichloroethene C2H2Cl2 96 ModelSEED 0 1 0 null 0 7.12 1.34201 null null null Cl/C=C/Cl KFUSEUYYWQURPO-OWOJBTEDSA-N 18882;29027;10701;18808 InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+ C06791 TRANS-12-DCE cpd04169 MNXM3235 cis-1,2-Dichloroethene cis-1,2-Dichloroethene C2H2Cl2 96 ModelSEED 0 1 0 null 0 7.12 1.34201 null null null Cl/C=C\Cl KFUSEUYYWQURPO-UPHRSURJSA-N 28805;10455;18623 InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1- C06792 DICHLOROETHENE cpd04170 MNXM2007 Chloroethylene Chloroethylene C2H3Cl 62 ModelSEED 0 1 0 null 0 9.47 0.718267 null null null ClC=C BZHJMEDXRYGGRV-UHFFFAOYSA-N 39417 28509;27293;9990 InChI=1S/C2H3Cl/c1-2-3/h2H,1H2 C06793 VINYL-CHLORIDE cpd04171 MNXM55652 Granaticin Granaticin C22H20O10 444 ModelSEED 0 1 0 null 0 10000000 10000000 16:14.65;11:9.73;9:12.5;30:18.92;15:11.45 9:-4.04;26:-3.54;11:-3.8;16:-3.32;13:-2.94;15:-3.79 null null null O=C1C[C@H]2[C@@H](O1)C1=C([C@@H](O2)C)C(=O)c2c(C1=O)c(O)c1c(c2O)[C@]2(O)[C@H](C[C@H]1O[C@@H]2C)O QBQXQYSJPWXZJL-NWVAQQJZSA-N 5533 InChI=1S/C22H20O10/c1-5-11-15(21-8(30-5)4-10(24)32-21)19(27)13-14(17(11)25)20(28)16-12(18(13)26)7-3-9(23)22(16,29)6(2)31-7/h5-9,21,23,26,28-29H,3-4H2,1-2H3/t5?,6-,7-,8+,9-,21-,22-/m1/s1 C06799 CPD-13960 cpd04172 MNXM3898 Aflatoxin B1 Aflatoxin B1 C17H12O6 312 ModelSEED 0 1 0 null 0 -108.23 4.09231 21:17.82 18:-6.12;14:-6.69;19:-7.45;10:-8.54 null null null COc1cc2O[CH]3[CH](c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3 OQIQSTLJSLGHID-WNWIJWBNSA-N HMDB06552 156522;5423605 125421;2504 InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1 C06800 CPD-4592 cpd04173 MNXM12989 Tetracenomycin C Tetracenomycin C C23H20O11 472 ModelSEED 0 1 0 null 0 -330.429 6.82081 29:9.55;25:10.46;24:11.83;23:13.41;2:14.83 21:-6.65;26:-6.07;23:-3.81;24:-4.51;29:-3.87;25:-4.79 null null null COC1=CC(=O)[C@@]2([C@@]([C@@H]1O)(O)C(=O)c1c(C2=O)c(O)c2c(c1)cc(c(c2C)C(=O)OC)OC)O ULHJWHCSSAEMLW-UEVCKROQSA-N 9470 InChI=1S/C23H20O11/c1-8-14-9(6-11(32-2)15(8)21(29)34-4)5-10-16(17(14)25)20(28)22(30)13(24)7-12(33-3)19(27)23(22,31)18(10)26/h5-7,19,25,27,30-31H,1-4H3/t19-,22-,23-/m1/s1 C06801 CPD-15533 cpd04174 MNXM39980 Acarbose Acarbose C25H44NO18 646 ModelSEED 1 1 0 null 0 -576.42 5.34998 9:14.18;29:13.65;36:11.56;42:13.25;17:12.87;14:12.43 25:7.03;33:-3.73;17:-3.73;42:-3.48;9:-3.52;29:-3.52 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[CH]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)[NH2+][C@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O)O)O XUFXOAAUWZOOIT-UGEKTDRHSA-O HMDB14429 2376;40513;84363 InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/p+1/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1 C06802 CPD-17528 cpd04175 MNXM151748 Acebutolol Acebutolol C18H29N2O4 337 ModelSEED 1 1 0 null 0 -83.22 1.74245 10:15.59;15:14.41;13:13.51 4:-6.88;13:-0.53;11:-7.97;15:-3.07;17:9.57 null null null CCCC(=O)Nc1ccc(c(c1)C(=O)C)OC[CH](C[NH2+]C(C)C)O GOEMGAFJFRBGGG-UHFFFAOYSA-O HMDB15324 2379;62101 InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)/p+1 C06803 cpd04176 MNXM1944 Acetaminophen Acetaminophen C8H9NO2 151 ModelSEED 0 1 0 null 0 -43.73 1.07749 11:9.46;4:15.8 4:-0.29;11:-5.94 null null null CC(=O)Nc1ccc(cc1)O RZVAJINKPMORJF-UHFFFAOYSA-N HMDB01859 158469;39427 46195;2386;46191 InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) C06804 CPD-7669 cpd04177 MNXM118766 Acetazolamide Acetazolamide C4H6N4O3S2 222 ModelSEED 0 1 0 null 0 10000000 10000000 10:9.51;7:7.32 6:-3.32;10:-4.31 null null null CC(=O)Nc1nnc(s1)S(=O)(=O)[NH-] PPCFSEIOYQJRDN-UHFFFAOYSA-M HMDB14957 27690;22167;22168;2388;41007;50634 InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H3,5,6,7,9,10,11)/p-1 C06805 CPD0-1626 cpd04178 MNXM40049 Acetohexamide Acetohexamide C15H19N2O4S 323 ModelSEED -1 1 0 null 0 10000000 10000000 10:15.77;8:4.31;13:17.82 11:-7.42;13:-0.36 null null null O=C([N-]S(=O)(=O)c1ccc(cc1)C(=O)C)NC1CCCCC1 VGZSUPCWNCWDAN-UHFFFAOYSA-M HMDB14558 28052;22175;2395 InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)/p-1 C06806 cpd04179 MNXM40059 Acetophenazine Acetophenazine C23H29N3O2S 411 ModelSEED 0 1 0 null 0 81.28 3.49177 29:15.6;16:16.44 17:-7.17;21:2.12;29:-2.5;24:8.07 null null null OCC[NH+]1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(=O)C WNTYBHLDCKXEOT-UHFFFAOYSA-O HMDB15196 2401 InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3/p+1 C06807 cpd04180 MNXM98608 Acetohydroxamic acid Acetohydroxamic acid C2H5NO2 75 ModelSEED 0 1 0 null 0 -77.35 0.668196 5:8.94;2:17.38 2:-0.08;5:-5.45 null null null CC(=O)NO RRUDCFGSUDOHDG-UHFFFAOYSA-N HMDB14691 27777;22176;2396;43006;49029 InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4) C06808 cpd04181 MNXM98606 Acetylcysteine Acetylcysteine C5H8NO3S 162 ModelSEED -1 1 0 null 0 -112.994 0.937307 6:3.32;2:15.78;8:10.05 8:-9.63;2:-4.55 null null null SC[C@@H](C(=O)[O-])NC(=O)C PWKSKIMOESPYIA-BYPYZUCNSA-M HMDB01890 28939;21548;2418;45481;78236 InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/p-1/t4-/m0/s1 C06809 CE1310 CPD-9175 cpd04182 MNXM10579 Aciclovir Aciclovir C8H11N5O3 225 ModelSEED 0 1 0 null 0 -15.52 2.47084 13:10.16;1:15.31 9:2.91;16:-8.4;11:-0.92;13:-4.25;4:-4.1;1:-2.67 null null null OCCOCn1cnc2c1nc(N)[nH]c2=O MKUXAQIIEYXACX-UHFFFAOYSA-N HMDB14925 2453;40459 InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) C06810 cpd04183 MNXM527959 Lincomycin Lincomycin C18H34N2O6S 406 ModelSEED 0 1 0 null 0 -164.89 2.29333 9:13.68;18:12.85;12:15.11;15:14.59;5:15.75 21:6.97;15:-3.5;9:-3.49;3:-3.64;18:-3.58;12:-2.83 null null null CCC[C@H]1C[NH+]([C@@H](C1)C(=O)N[C@@H]([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)O)[C@H](O)C)C OJMMVQQUTAEWLP-KIDUDLJLSA-O HMDB15564 6472 InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/p+1/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 C06812 CPD-13893 cpd04184 MNXM5853 Nitrobenzol Nitrobenzol C6H5NO2 123 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1ccccc1 LQNUZADURLCDLV-UHFFFAOYSA-N HMDB41950 27798;116696;25551;44199;7588 InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H C06813 BENZENE-NO2 cpd04185 MNXM48656 D-Xylose-5-phosphate D-Xylose-5-phosphate C5H10O8P 229 ModelSEED -1 1 0 null 0 -392.04 0.643001 13:6.77;3:11.98;8:12.5;4:13.7;12:1.78;6:15 4:-3.51;8:-3.69;10:-7.63;6:-3.38 null null null O=C[C@@H]([C@H]([C@@H](COP(=O)([O-])[O-])O)O)O PPQRONHOSHZGFQ-VPENINKCSA-L 37492;21119;4266 InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4+,5+/m0/s1 C06814 CPD-17006 cpd04186 MNXM41619 Alprazolam Alprazolam C17H13ClN4 308 ModelSEED 0 1 0 null 0 111.51 3.32432 7:18.3 5:5.08;18:-9.14;19:1.73 null null null Clc1ccc2c(c1)C(=NCc1n2c(C)nn1)c1ccccc1 VREFGVBLTWBCJP-UHFFFAOYSA-N HMDB14548 2611 InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3 C06817 cpd04187 MNXM15713 Amantadine Amantadine C10H18N 152 ModelSEED 1 1 0 null 0 10000000 10000000 5:10.71 null null null [NH3+]C12C[CH]3C[CH](C2)C[CH](C1)C3 DKNWSYNQZKUICI-UHFFFAOYSA-O HMDB15051 2618;48320 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/p+1 C06818 cpd04188 MNXM41782 Amifostine Amifostine C5H15N2O3PS 214 ModelSEED 0 1 0 null 0 -188.43 1.33504 5:2.02;12:6.76 10:8.73;6:10.48 null null null [NH3+]CCC[NH2+]CCSP(=O)([O-])[O-] JKOQGQFVAUAYPM-UHFFFAOYSA-N HMDB15274 2636 InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10) C06819 cpd04189 MNXM94423 Amikacin Amikacin C22H47N5O13 589 ModelSEED 4 1 0 null 0 -421.46 4.08351 38:13.52;36:13.05;35:14.29;20:12.52 26:9.8;39:9.22;19:8.34;35:-3.51;38:-3.56;33:8.8 null null null [NH3+]CC[C@@H](C(=O)N[C@@H]1C[C@H]([NH3+])[C@H]([C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)[NH3+])O)O)O[C@H]1O[C@H](C[NH3+])[C@H]([C@@H]([C@H]1O)O)O)O LKCWBDHBTVXHDL-RMDFUYIESA-R HMDB14622 2637;84739 InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/p+4/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1 C06820 CPD-14197 cpd04190 MNXM41784 Amiloride Amiloride C6H8ClN7O 229 ModelSEED 0 1 0 null 0 12.18 2.7616 8:9.83 11:-4.86;14:5.35;8:-2.05;6:1.37 null null null NC(=N)NC(=O)c1nc(Cl)c(nc1N)N XSDQTOBWRPYKKA-UHFFFAOYSA-N HMDB14732 2639;47210;84745 InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15) C06821 CPD-10324 cpd04191 MNXM41891 Amiodarone Amiodarone C25H30I2NO3 646 ModelSEED 1 1 0 null 0 50.16 3.72198 27:8.47;7:-3.86;24:-8.92;18:-9.65 null null null CCCCc1oc2c(c1C(=O)c1cc(I)c(c(c1)I)OCC[NH+](CC)CC)cccc2 IYIKLHRQXLHMJQ-UHFFFAOYSA-O HMDB15250 2663 InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3/p+1 C06823 cpd04192 MNXM41899 Amitriptyline Amitriptyline C20H24N 278 ModelSEED 1 1 0 null 0 119.58 3.77059 19:9.76 null null null C[NH+](CC/C=C/1\c2ccccc2CCc2c1cccc2)C KRMDCWKBEZIMAB-UHFFFAOYSA-O HMDB14466 2666 InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3/p+1 C06824 cpd04193 MNXM41904 Amlodipine Amlodipine C20H26ClN2O5 409 ModelSEED 1 1 0 null 0 -103.56 2.16722 21:-6.5;28:9.45;11:3.16 null null null CCOC(=O)C1=C(COCC[NH3+])NC(=C([CH]1c1ccccc1Cl)C(=O)OC)C HTIQEAQVCYTUBX-UHFFFAOYSA-O HMDB05018 2668 InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/p+1 C06825 cpd04194 MNXM152240 Amoxicillin Amoxicillin C16H18N3O5S 364 ModelSEED -1 1 0 null 0 -120.89 2.0262 11:2.73;13:14.67;25:9.48 19:6.73;3:-6.11;25:-5.96;13:-4.97 null null null [NH3+][C@H](c1ccc(cc1)O)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C LSQZJLSUYDQPKJ-NJBDSQKTSA-N HMDB15193;HMDB30500 2676;133770;51256 InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 C06827 CPD0-2608 cpd04195 MNXM95293 Methyloctatropine bromide Methyloctatropine bromide Br 80 ModelSEED -1 1 0 null 0 10000000 10000000 12:-7.08 null null null CCCC(C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C)CCC.Br QSFKGMJOKUZAJM-CNKDKAJDSA-N InChI=1S/C17H32NO2.BrH/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4;/h13-16H,5-12H2,1-4H3;1H/q+1;/t14-,15+,16+; cpd04196 MNXM42207 Anthralin Anthralin C14H10O3 226 ModelSEED 0 1 0 null 0 -69.238 3.97013 10:9.44;8:8.31;16:10.17 16:-5.66;10:-5.66;8:-5.83 null null null Oc1cccc2c1C(=O)c1c(C2)cccc1O YUTJCNNFTOIOGT-UHFFFAOYSA-N 2756;37510 InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-7,15-17H C06831 cpd04197 MNXM42864 Astemizole Astemizole C28H31FN4O 458 ModelSEED 0 1 0 null 0 121.69 3.34128 23:8.75;7:6.5;33:-6.55;8:-5.12 null null null COc1ccc(cc1)CC[NH+]1CC[CH](CC1)Nc1nc2c(n1Cc1ccc(cc1)F)cccc2 GXDALQBWZGODGZ-UHFFFAOYSA-O HMDB14775 2896 InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)/p+1 C06832 cpd04198 MNXM152453 Atorvastatin Atorvastatin C33H34FN2O5 557 ModelSEED -1 1 0 null 0 -64.66 3.26087 38:15.58;31:14.91;40:4.33;15:15.63 15:-0.07;31:-2.72;38:-2.77 null null null O[C@@H](C[C@H](CC(=O)[O-])O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1 XUKUURHRXDUEBC-KAYWLYCHSA-M HMDB05006 39548;2910;39538;50690 InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/p-1/t26-,27-/m1/s1 C06834 cpd04199 MNXM16202 Azithromycin Azithromycin C38H74N2O12 750 ModelSEED 2 1 0 null 0 10000000 10000000 49:13.59;10:14.13;51:14.69;20:13.18;46:12.72 10:-3.16;40:-2.95;51:-3.43;29:8.91;31:9.57;49:-3.52 null null null CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[CH](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C[C@H](C[NH+]([C@@H]([C@H]([C@]1(C)O)O)C)C)C)(C)O MQTOSJVFKKJCRP-BICOPXKESA-P HMDB14352 2955;46596 InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/p+2/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 C06838 CPD-13808 cpd04200 MNXM152501 Azlocillin Azlocillin C20H22N5O6S 460 ModelSEED -1 1 0 null 0 -139.71 2.78219 13:14.25;11:2.99;29:13.11;24:14.86 3:-6.18;13:-4.98;29:-0.62;24:-4.45;26:-5.27 null null null O=C([C@@H](c1ccccc1)NC(=O)N1CCNC1=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C JTWOMNBEOCYFNV-NFFDBFGFSA-M HMDB15194 2956;63225;51863 InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/p-1/t11-,12-,13+,16-/m1/s1 C06839 cpd04201 MNXM102946 Aztreonam Aztreonam C13H15N5O8S2 433 ModelSEED -2 1 0 null 0 -218.372 3.87383 7:-1.87;27:2.42;20:13.26 20:-5.24;19:-0.12;14:3.8 null null null C[C@H]1[C@H](NC(=O)/C(=N\OC(C(=O)[O-])(C)C)/c2csc(n2)N)C(=O)N1S(=O)(=O)[O-] WZPBZJONDBGPKJ-VEHQQRBSSA-L HMDB14499 161680;2960;41008 InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/p-2/b17-8-/t5-,7-/m0/s1 C06840 CPD-9235 cpd04202 MNXM43384 Beclomethasone Beclomethasone C22H29ClO5 408 ModelSEED 0 1 0 null 0 -137.63 9.42045 23:12.59;12:13.73;17:19.24;28:14.32 25:-5.3;23:-3.84;27:-8.56;28:-3.23;12:-3.26 null null null OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)Cl NBMKJKDGKREAPL-DVTGEIKXSA-N 3001 InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 C06842 cpd04203 MNXM43427 Benazepril Benazepril C24H27N2O5 423 ModelSEED -1 1 0 null 0 -86.23 2.16727 14:3.53 17:5.36;23:-7.42;4:-4.81 null null null CCOC(=O)[C@@H](N[C@H]1CCc2c(N(C1=O)CC(=O)[O-])cccc2)CCc1ccccc1 XPCFTKFZXHTYIP-PMACEKPBSA-M HMDB14682 3011;88201;91547 InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/p-1/t19-,20-/m0/s1 C06843 CPD-15329 cpd04204 MNXM43491 Benztropine Benztropine C21H25NO 307 ModelSEED 0 1 0 null 0 10000000 10000000 9:-3.62;5:9.38 null null null C[NH+]1[C@@H]2CC[C@H]1C[C@H](C2)O[CH](c1ccccc1)c1ccccc1 GIJXKZJWITVLHI-PMOLBWCYSA-O HMDB14390 3048;661238 InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/p+1/t18-,19+,20+ C06846 cpd04205 MNXM43695 Bepridil Bepridil C24H34N2O 366 ModelSEED 0 1 0 null 0 108.56 2.34429 13:-5.52;1:0.88;7:8.56 null null null CC(COC[CH]([NH+]1CCCC1)CN(c1ccccc1)Cc1ccccc1)C UIEATEWHFDRYRU-UHFFFAOYSA-O HMDB15374 3061 InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3/p+1 C06847 cpd04206 MNXM44206 Betaxolol Betaxolol C18H30NO3 308 ModelSEED 1 1 0 null 0 -11.77 2.29443 12:14.37 14:9.67;12:-3.07;4:-6.73;15:-2.77 null null null O[CH](COc1ccc(cc1)CCOCC1CC1)C[NH2+]C(C)C NWIUTZDMDHAVTP-UHFFFAOYSA-O HMDB14341 3082;101354 InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/p+1 C06849 cpd04207 MNXM44208 Bethanechol Bethanechol C7H17N2O2 161 ModelSEED 1 1 0 null 0 -34.06 2.08683 10:15.34 10:-1.2 null null null C[CH](C[N+](C)(C)C)OC(=O)N NZUPCNDJBJXXRF-UHFFFAOYSA-O HMDB15154 3084;506520 InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1 C06850 cpd04208 MNXM723645 Bisoprolol Bisoprolol C18H32NO4 326 ModelSEED 1 1 0 null 0 -62.79 1.90579 12:14.37 13:-3.47;14:9.67;12:-3.07;20:-2.65;4:-6.76 null null null CC(OCCOCc1ccc(cc1)OC[CH](C[NH2+]C(C)C)O)C VHYCDWMUTMEGQY-UHFFFAOYSA-O HMDB14750 3127 InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3/p+1 C06852 cpd04209 MNXM44470 Bitolterol Bitolterol C28H32NO5 462 ModelSEED 1 1 0 null 0 -90.8 3.07016 11:14.05 4:9.59;11:-3.21;25:-6.83;28:-7.43 null null null Cc1ccc(cc1)C(=O)Oc1cc(ccc1OC(=O)c1ccc(cc1)C)[CH](C[NH2+]C(C)(C)C)O FZGVEKPRDOIXJY-UHFFFAOYSA-O 3133 InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3/p+1 C06853 cpd04210 MNXM44486 Bleomycin A2 Bleomycin A2 C55H84N17O21S3 1414 ModelSEED 1 1 0 null 0 -502.96 7.95209 62:13.6;77:12.32;85:11.74;39:12.71;73:13.09 73:-3.74;75:5.85;31:3.53;85:-0.71;35:6.99;62:-3.52 null null null OC[C@@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCC[S+](C)C)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)[NH3+])c2nc[nH]c2)[C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O OYVAGSVQBOHSSS-UAPAGMARSA-P 3139;165316;357107;41102;653800 InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+2/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,53+,54-/m0/s1 C06854 CPD-13136 cpd04211 MNXM44686 Bretylium Bretylium C11H17BrN 243 ModelSEED 1 1 0 null 0 89.81 2.48289 null null null CC[N+](Cc1ccccc1Br)(C)C AAQOQKQBGPPFNS-UHFFFAOYSA-N HMDB15289 3172 InChI=1S/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1 C06855 cpd04212 MNXM44764 Bromocriptine Bromocriptine C32H40BrN5O5 654 ModelSEED 0 1 0 null 0 10000000 10000000 7:9.91;14:13.64;37:14.97 27:6.71;7:-5.03;12:-4.69;6:-6.2;1:-9.11;14:-6.25 null null null CC(C[C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@@](O2)(NC(=O)[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c([nH]3)Br)C(C)C)O)C OZVBMTJYIDMWIL-AYFBDAFISA-N HMDB15331 3181 InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1 C06856 cpd04213 MNXM44799 Brompheniramine Brompheniramine C16H20BrN2 320 ModelSEED 1 1 0 null 0 100.4 2.39155 13:3.82;17:9.48 null null null C[NH+](CC[CH](c1ccccn1)c1ccc(cc1)Br)C ZDIGNSYAACHWNL-UHFFFAOYSA-O HMDB01941 3183;154051 InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/p+1 C06857 cpd04214 MNXM97214 Bupropion Bupropion C13H19ClNO 240 ModelSEED 1 1 0 null 0 -0.16 1.44737 5:18.29 9:8.22;6:-8.05 null null null Clc1cccc(c1)C(=O)[CH]([NH2+]C(C)(C)C)C SNPPWIUOZRMYNY-UHFFFAOYSA-O HMDB01510 3219 InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/p+1 C06860 CPD-3481 cpd04215 MNXM44938 Buspirone Buspirone C21H31N5O2 385 ModelSEED 0 1 0 null 0 69.66 4.64982 6:-6.67;13:7.62;20:2.06;21:-4.13 null null null O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CCN(CC1)c1ncccn1 QWCRAEMEVRGPNT-UHFFFAOYSA-O HMDB14633 132102;3223 InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2/p+1 C06861 cpd04216 MNXM45015 Butorphanol Butorphanol C21H29NO2 327 ModelSEED 0 1 0 null 0 10000000 10000000 8:13.8;20:10.21 8:-3.33;20:-5.45;13:8.23 null null null Oc1ccc2c(c1)[C@]13CCCC[C@]3([C@@H](C2)[NH+](CC1)CC1CCC1)O IFKLAQQSCNILHL-QHAWAJNXSA-O HMDB14749 3242;145838 InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/p+1/t19-,20+,21-/m1/s1 C06863 cpd04217 MNXM94678 Cibacalcin Cibacalcin C145H243N44O48S2 3431 ModelSEED 3 1 0 null 0 -1396.73 22.3472 39:9.36;138:3.56 51:11.87;178:10.53;98:10;108:6.54;213:7.16;38:-1 null null null [NH3+]CCCC[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N1CCC[CH]1C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)NCC(=O)N[CH](C(=O)NCC(=O)N[CH](C(=O)N1CCC[CH]1C(=O)N)[CH](O)C)CO)[CH](O)C)CC(=O)N)[CH](O)C)CCCNC(=[NH2+])N)Cc1ccc(cc1)O)[CH](O)C)CCC(=O)N)CC(C)C)NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)CNC(=O)[CH](NC(=O)[CH](C(C)C)NC(=O)[CH]1CSSC[CH]([NH3+])C(=O)N[CH](CO)C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N1)[CH](O)C)CO)CC(C)C)CC(=O)N)CC(C)C)CCCC[NH3+])CC(C)C)CO)CCC(=O)N)CCC(=O)[O-])CC(C)C)Cc1nc[nH]c1 BBBFJLBPOGFECG-UHFFFAOYSA-J InChI=1S/C145H240N44O48S2/c1-65(2)45-86(175-139(232)110(70(11)12)183-136(229)99-63-239-238-62-79(148)117(210)178-96(59-191)134(227)174-92(52-104(151)202)131(224)172-90(49-69(9)10)129(222)180-98(61-193)135(228)187-114(74(16)197)142(235)181-99)118(211)158-55-106(204)162-80(25-18-20-40-146)120(213)169-89(48-68(7)8)128(221)179-97(60-192)133(226)167-83(34-37-102(149)200)122(215)165-85(36-39-109(207)208)123(216)171-88(47-67(5)6)127(220)173-91(51-77-54-156-64-161-77)130(223)164-81(26-19-21-41-147)121(214)170-87(46-66(3)4)126(219)166-84(35-38-103(150)201)125(218)186-113(73(15)196)141(234)177-94(50-76-30-32-78(199)33-31-76)143(236)189-44-24-29-101(189)137(230)168-82(27-22-42-157-145(154)155)124(217)185-112(72(14)195)140(233)176-93(53-105(152)203)132(225)184-111(71(13)194)138(231)160-56-107(205)163-95(58-190)119(212)159-57-108(206)182-115(75(17)198)144(237)188-43-23-28-100(188)116(153)209/h30-33,54,64-75,79-101,110-115,190-199H,18-29,34-53,55-63,146-148H2,1-17H3,(H2,149,200)(H2,150,201)(H2,151,202)(H2,152,203)(H2,153,209)(H,156,161)(H,158,211)(H,159,212)(H,160,231)(H,162,204)(H,163,205)(H,164,223)(H,165,215)(H,166,219)(H,167,226)(H,168,230)(H,169,213)(H,170,214)(H,171,216)(H,172,224)(H,173,220)(H,174,227)(H,175,232)(H,176,233)(H,177,234)(H,178,210)(H,179,221)(H,180,222)(H,181,235)(H,182,206)(H,183,229)(H,184,225)(H,185,217)(H,186,218)(H,187,228)(H,207,208)(H4,154,155,157)/p-4 cpd04218 MNXM10879 Capsaicin Capsaicin C18H27NO3 305 ModelSEED 0 1 0 null 0 -33.43 1.4905 7:15.64;11:9.93 9:-6.7;11:-5.1;7:-0.26 null null null COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O YKPUWZUDDOIDPM-SOFGYWHQSA-N HMDB02227 3374;94524 InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ C06866 CAPSAICIN cpd04219 MNXM5653 Carbamazepine Carbamazepine C15H12N2O 236 ModelSEED 0 1 0 null 0 40.94 3.03947 18:15.96 18:-4.08;2:0.31 null null null NC(=O)N1c2ccccc2C=Cc2c1cccc2 FFGPTBGBLSHEPO-UHFFFAOYSA-N HMDB14704 3387;115086 InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) C06868 cpd04220 MNXM153143 Carbenicillin Carbenicillin C17H16N2O6S 376 ModelSEED -2 1 0 null 0 -166.55 1.976 19:3.92;13:14.76;11:2.75 13:-4.91;3:-6.11 null null null O=C([CH](c1ccccc1)C(=O)[O-])N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C FPPNZSSZRUTDAP-UWFZAAFLSA-L HMDB14717 3393;51897 InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/p-2/t9?,10-,11+,14-/m1/s1 C06869 CPD-9218 cpd04221 MNXM45527 Carbidopa-levodopa Carbidopa-levodopa C19H23N3O8 421 ModelSEED -2 1 0 null 0 -199.15 2.39356 12:8.9;16:12.49;13:3.34 16:-6.29;9:-5.4;15:8.23;12:-6.3 null null null [NH3+][C@H](C(=O)[O-])Cc1ccc(c(c1)O)O.NNC(C(=O)[O-])(Cc1ccc(c(c1)O)O)C IVTMXOXVAHXCHI-ZCMDIHMWSA-N 3396 InChI=1S/C10H14N2O4.C9H11NO4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6;10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h2-4,12-14H,5,11H2,1H3,(H,15,16);1-2,4,6,11-12H,3,10H2,(H,13,14)/t;6-/m.0/s1 C06870 cpd04222 MNXM94587 Carbinoxamine Carbinoxamine C16H20ClN2O 291 ModelSEED 1 1 0 null 0 67.32 2.11576 6:3.56;15:-7.06;18:8.87 null null null Clc1ccc(cc1)[CH](c1ccccn1)OCC[NH+](C)C OJFSXZCBGQGRNV-UHFFFAOYSA-O HMDB14886 3398;166273 InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3/p+1 C06871 cpd04223 MNXM153162 Carboprost Carboprost C21H35O5 367 ModelSEED -1 1 0 null 0 -121.08 1.59042 11:15.22;24:18.49;5:4.36;12:14.55 11:-2.86;24:-1.27;12:-2.87 null null null CCCCC[C@@](/C=C/[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=C\CCCC(=O)[O-])O)(O)C DLJKPYFALUEJCK-WJDSMEDOSA-M 3403;59205 InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/p-1/b7-5-,14-12+/t16-,17-,18+,19+,21+/m1/s1 C06872 cpd04224 MNXM153186 Carteolol Carteolol C16H25N2O3 293 ModelSEED 1 1 0 null 0 -50.84 1.93106 16:14.38;3:12.65 17:9.76;16:-3.07;12:-6.84;3:-0.79 null null null O[CH](C[NH2+]C(C)(C)C)COc1cccc2c1CCC(=O)N2 LWAFSWPYPHEXKX-UHFFFAOYSA-O HMDB14662 3437;61202 InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)/p+1 C06874 cpd04225 MNXM45734 Carvedilol Carvedilol C24H27N2O4 407 ModelSEED 1 1 0 null 0 9.15 3.47813 7:15.05;18:14.27 22:-9.42;10:-7.11;19:8.74;18:-3.07;27:-6.47 null null null COc1ccccc1OCC[NH2+]C[CH](COc1cccc2c1c1ccccc1[nH]2)O OGHNVEJMJSYVRP-UHFFFAOYSA-O HMDB15267 3441 InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/p+1 C06875 cpd04226 MNXM7592 Nitrosobenzene Nitrosobenzene C6H5NO 107 ModelSEED 0 1 0 null 0 10000000 10000000 7:1.61 null null null O=Nc1ccccc1 NLRKCXQQSUWLCH-UHFFFAOYSA-N 27986;25564;44191;7597 InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H C06876 NITROSOBENZENE cpd04227 MNXM45941 Cefaclor Cefaclor C15H13ClN3O4S 366 ModelSEED -1 1 0 null 0 -68.47 2.10574 17:3.03;9:13.91 24:6.74;2:-6.54;9:-5.23 null null null [NH3+][C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])Cl QYIYFLOTGYLRGG-GPCCPHFNSA-N HMDB14971 3478;472656 InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1 C06877 cpd04228 MNXM45942 Cefadroxil Cefadroxil C16H16N3O5S 362 ModelSEED -1 1 0 null 0 -104.22 2.09673 17:3.45;9:14.64;25:9.48 9:-4.98;24:6.73;25:-5.96;2:-6.37 null null null [NH3+][C@H](c1ccc(cc1)O)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C BOEGTKLJZSQCCD-UEKVPHQBSA-N HMDB15271 3479;53669 InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1 C06878 CPD0-2070 cpd04229 MNXM153219 Cefamandole Cefamandole C18H17N6O5S2 461 ModelSEED -1 1 0 null 0 -53.53 2.9707 9:14.47;24:12.49;17:3.32 9:-5.11;24:-3.89;27:-4.63;29:-1.38;2:-6.4 null null null O[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])CSc1nnnn1C)c1ccccc1 OLVCFLKTBJRLHI-AXAPSJFSSA-M HMDB15421 3480;53652 InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/p-1/t11-,13-,16-/m1/s1 C06879 CPD0-2066 cpd04230 MNXM153222 Cefazolin Cefazolin C13H14N9O4S3 456 ModelSEED 1 1 0 null 0 -29.95 4.06765 13:13.53;26:15.79;9:16.8;17:3.48 9:-4.91;29:-1.21;21:-8.84;28:-7.14;22:-0.41 null null null O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])CSc1nnc(s1)C)Cn1cnnn1 MLYYVTUWGNIJIB-BXKDBHETSA-M HMDB15422 474053;3482;53657 InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/p-1/t9-,12-/m1/s1 C06880 cpd04231 MNXM45967 Cefixime Cefixime C16H13N5O7S2 451 ModelSEED -2 1 0 null 0 -129.31 4.33159 9:13.44;30:2.31;24:3.11 20:4.02;21:0.02;9:-5.33;2:-6.59 null null null [O-]C(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OCC(=O)[O-])/c1csc(n1)N)C=C OKBVVJOGVLARMR-QSWIMTSFSA-L HMDB14809 472657;3487 InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/p-2/b20-9-/t10-,14-/m1/s1 C06881 cpd04232 MNXM153233 Cefonicid Cefonicid C18H16N6O8S3 540 ModelSEED -2 1 0 null 0 -172.013 3.06268 9:14.47;24:12.49;17:3.11;33:-1.26 27:-4.84;9:-5.11;24:-3.89;29:-1.91;2:-6.4 null null null O=C([C@@H](c1ccccc1)O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])CSc1nnnn1CS(=O)(=O)[O-] DYAIAHUQIPBDIP-AXAPSJFSSA-L HMDB15423 3491;52441 InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/p-2/t11-,13-,16-/m1/s1 C06882 cpd04233 MNXM45977 Cefoperazone Cefoperazone C25H26N9O8S2 644 ModelSEED -1 1 0 null 0 -121.52 3.99436 9:14.3;44:9.48;18:13.7;17:3.38 30:-4.89;44:-5.96;25:-1.38;9:-4.99;18:-4.47;23:-4.28 null null null CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c1ccc(cc1)O)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])CSc1nnnn1C GCFBRXLSHGKWDP-XCGNWRKASA-M HMDB15424 3493;258120 InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/p-1/t15-,16-,22-/m1/s1 C06883 cpd04234 MNXM45979 Ceforanide Ceforanide C20H20N7O6S2 518 ModelSEED -1 1 0 null 0 -95.93 3.01286 9:14.46;27:2.55;17:3.26 35:9.14;23:-1.48;21:-4.74;2:-6.4;9:-4.76 null null null [NH3+]Cc1ccccc1CC(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])CSc1nnnn1CC(=O)[O-] SLAYUXIURFNXPG-CRAIPNDOSA-M HMDB15059 3495 InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/p-1/t15-,18-/m1/s1 C06884 cpd04235 MNXM153236 Cefotaxime Cefotaxime C16H16N5O7S2 454 ModelSEED -1 1 0 null 0 -143.66 4.31507 9:13.42;22:2.86 20:0.21;28:-7.18;19:3.65;2:-6.48;9:-5.33 null null null CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])COC(=O)C GPRBEKHLDVQUJE-QSWIMTSFSA-M HMDB14636 204928;112504;3497;41475;53670;94739 InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/p-1/b20-9-/t10-,14-/m1/s1 C06885 CPD-9232 cpd04236 MNXM153237 Cefotetan Cefotetan C17H15N7O8S4 573 ModelSEED -2 1 0 null 0 -146.01 4.28397 33:15.06;35:4.06;9:12.86;17:3.23 20:-4.69;24:-3.66;9:-6.22;22:-1.38;33:-0.94 null null null CO[C@@]1(NC(=O)[CH]2S/C(=C(\C(=O)N)/C(=O)[O-])/S2)C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])CSc1nnnn1C SRZNHPXWXCNNDU-IXOPCIAXSA-L HMDB15425 3499;558729;59358 InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/p-2/b12-6-/t13?,15-,17+/m1/s1 C06886 cpd04237 MNXM153240 Cefoxitin Cefoxitin C16H16N3O7S2 426 ModelSEED -1 1 0 null 0 -172.8 2.74754 17:3.59;22:14.67;9:13.54 22:-1.2;2:-6.93;9:-6.12;18:-3.71;25:-8.12 null null null CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])COC(=O)N WZOZEZRFJCJXNZ-ZBFHGGJFSA-M HMDB15426 209807;3500;41436;471714;658070;53655 InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/p-1/t14-,16+/m1/s1 C06887 CPD-9233 cpd04238 MNXM46001 Cefprozil Cefprozil C18H18N3O5S 388 ModelSEED -1 1 0 null 0 -83.44 2.19228 17:3.53;9:14.71;25:9.48 9:-4.98;24:6.73;25:-5.96;2:-6.4 null null null C/C=C/C1=C(C(=O)[O-])N2[C@H](SC1)[C@@H](C2=O)NC(=O)[C@@H](c1ccc(cc1)O)[NH3+] WDLWHQDACQUCJR-ZAMMOSSLSA-N HMDB15281 3506 InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/b3-2+/t12-,13-,17-/m1/s1 C06888 cpd04239 MNXM153251 Ceftazidime Ceftazidime C22H21N6O7S2 545 ModelSEED -1 1 0 null 0 -90.49 4.72954 22:2.94;36:2.31;9:13.25 2:-6.65;9:-5.33;19:3.93;20:0.03 null null null O=C1[C@@H](NC(=O)/C(=N\OC(C(=O)[O-])(C)C)/c2csc(n2)N)[C@@H]2N1C(=C(CS2)C[n+]1ccccc1)C(=O)[O-] ORFOPKXBNMVMKC-DWVKKRMSSA-M HMDB14582 3508;53676 InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/p-1/b26-13-/t14-,18-/m1/s1 C06889 cpd04240 MNXM153257 Ceftizoxime Ceftizoxime C13H12N5O5S2 382 ModelSEED -1 1 0 null 0 -69.57 4.21172 9:13.37;21:2.8 2:-6.57;18:3.65;9:-5.33;19:0.23 null null null [O-]C(=O)C1=CCS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/c1csc(n1)N NNULBSISHYWZJU-LLKWHZGFSA-M HMDB15427 553473;112105;3511;55498 InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/p-1/b17-7-/t8-,11-/m1/s1 C06890 cpd04242 MNXM1897 cbs_71 DKH C6H9O6 177 ModelSEED -1 1 0 null 0 -222.6 0.558638 2:19.1;4:15.21;6:14.28;12:12.22;10:3.82 9:-8.53;12:-3.23;6:-3.8;4:-3.19 null null null null UCYNJPYWOSFBAT-CVYQJGLWSA-M 16669;12115;2047;20560;27972;1074;19550 InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3,6-8,12H,1-2H2,(H,10,11)/p-1/t3-,6+/m1/s1 C06892 d5kg CPD-827 cpd04244 MNXM103623 Cefuroxime Cefuroxime C16H15N4O8S 423 ModelSEED -1 1 0 null 0 -190.58 4.2081 17:3.15;26:14.8;9:13.33 26:-1.2;2:-6.75;9:-5.35;23:-0.16;19:-6.01 null null null CO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])COC(=O)N)/c1ccco1 JFPVXVDWJQMJEE-IZRZKJBUSA-M HMDB15244 3515 InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/p-1/b19-9-/t10-,14-/m1/s1 C06894 CPD0-2069 cpd04245 MNXM46059 Cefalexin Cefalexin C16H16N3O4S 346 ModelSEED -1 1 0 null 0 -64.74 2.0659 17:3.45;9:14.58 9:-4.98;24:6.74;2:-6.37 null null null [NH3+][C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C ZAIPMKNFIOOWCQ-UEKVPHQBSA-N HMDB14707 3534;59392 InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 C06895 CPD-9227 cpd04246 MNXM153277 Cephapirin Cephapirin C17H16N3O6S2 422 ModelSEED -1 1 0 null 0 -118.99 2.60007 17:3.54;9:14.31 9:-4.84;2:-6.32;22:-7.13;26:5 null null null O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])COC(=O)C)CSc1ccncc1 UQLLWWBDSUHNEB-CZUORRHYSA-M HMDB15270 554446;3544;59217 InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/p-1/t13-,16-/m1/s1 C06896 CPD0-2601;CPD0-2602;CPD0-2609;CPD0-2610;CPD0-2614 cpd04247 MNXM46074 Cefradine Cefradine C16H18N3O4S 348 ModelSEED -1 1 0 null 0 -52.9 2.36259 17:3.46;9:14.67 24:6.9;9:-4.97;2:-6.37 null null null O=C([C@@H](C1=CCC=CC1)[NH3+])N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C RDLPVSKMFDYCOR-UEKVPHQBSA-N HMDB15428 3547 InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 C06897 CPD0-2068 cpd04248 MNXM5666 Chloral hydrate Chloral hydrate C2H3Cl3O2 164 ModelSEED 0 1 0 null 0 -87.45 0.973837 3:11.73;2:9.86 3:-4.91;2:-4.91 null null null OC(C(Cl)(Cl)Cl)O RNFNDJAIBTYOQL-UHFFFAOYSA-N HMDB60451 28142;23105;3600 InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H C06899 CPD0-1476 cpd04249 MNXM46355 Chlorhexidine Chlorhexidine C22H34Cl2N10 508 ModelSEED 4 1 0 null 0 97.6 6.64696 9:7.27;21:-4.89;27:8.03;24:9.9;14:10.49;13:-4.29 null null null Clc1ccc(cc1)NC(=[NH2+])NC(=[NH2+])NCCCCCCN/C(=[NH+]/C(=[NH2+])Nc1ccc(cc1)Cl)/N GHXZTYHSJHQHIJ-UHFFFAOYSA-R HMDB15016 3614 InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)/p+4 C06902 cpd04250 MNXM46503 Chlorphenamine Chlorphenamine C16H20ClN2 275 ModelSEED 1 1 0 null 0 90.52 2.07605 8:3.82;14:9.47 null null null C[NH+](CC[CH](c1ccccn1)c1ccc(cc1)Cl)C SOYKEARSMXGVTM-UHFFFAOYSA-O HMDB01944;HMDB04994 52010;3644;52008 InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/p+1 C06905 cpd04251 MNXM46513 Chlorpromazine Chlorpromazine C17H20ClN2S 319 ModelSEED 1 1 0 null 0 97.04 3.08613 18:9.2;10:-6.39 null null null C[NH+](CCCN1c2ccccc2Sc2c1cc(Cl)cc2)C ZPEIMTDSQAKGNT-UHFFFAOYSA-O HMDB14620 3647 InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3/p+1 C06906 cpd04252 MNXM46748 Cidofovir Cidofovir C8H12N3O6P 277 ModelSEED -2 1 0 null 0 -252.52 1.57514 15:1.26;16:7.9;18:14.8 13:-3.57;6:3.51;1:-7.29;18:-2.89 null null null [O-]P(=O)(CO[CH](CO)Cn1ccc(nc1=O)N)O VWFCHDSQECPREK-LURJTMIESA-M HMDB14513 134514;3696;148701;666483;530615 InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/p-1/t6-/m0/s1 C06909 cpd04253 MNXM47031 Cisapride Cisapride C23H29ClFN3O4 465 ModelSEED 0 1 0 null 0 -41.53 3.05546 29:18.77;2:14.58 29:1.63;8:-5;10:8.24;31:-7.6;15:-6.72;2:-0.06 null null null CO[CH]1C[NH+](CCCOc2ccc(cc2)F)CC[CH]1NC(=O)c1cc(Cl)c(cc1OC)N DCSUBABJRXZOMT-IRLDBZIGSA-O HMDB14742 3720;143545;151790;221485;657397;657741;95129 InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/p+1/t20-,22+/m1/s1 C06910 cpd04254 MNXM47035 Cisplatin Cisplatin H4Cl2N2Pt 297 ModelSEED 3 1 0 null 0 10000000 10000000 4:5.06;5:1.82 null null null Cl[Pt]Cl.[NH4+].[NH4+] LXZZYRPGZAFOLE-UHFFFAOYSA-L HMDB14656 27899;23314;3722;35852 InChI=1S/2ClH.2H3N.Pt/h2*1H;2*1H3;/q;;;;+2/p-2 C06911 CPD0-1392 cpd04255 MNXM16725 Clarithromycin Clarithromycin C38H70NO13 748 ModelSEED 1 1 0 null 0 10000000 10000000 42:13.68;20:13.23;43:12.76;22:16.43;36:14.59 43:-3.54;42:-3.51;50:8.38;38:-3.25;48:-2.65;36:-3.36 null null null CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)OC AGOYDEPGAOXOCK-KCBOHYOISA-O HMDB15342 3732;41676;442148;670147 InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/p+1/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 C06912 CPD-13809 cpd04256 MNXM47203 Clemastine Clemastine C21H26ClNO 343 ModelSEED 0 1 0 null 0 74.18 2.00079 15:-3.68;2:8.95 null null null Clc1ccc(cc1)C(c1ccccc1)(OCC[C@H]1CCC[NH+]1C)C YNNUSGIPVFPVBX-NHCUHLMSSA-O HMDB14428 3738;569763 InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/p+1/t20-,21-/m1/s1 C06913 cpd04257 MNXM103915 Clindamycin Clindamycin C18H33ClN2O5S 424 ModelSEED 0 1 0 null 0 -133.59 2.34697 10:15.16;9:12.84;13:14.44;11:13.64 20:6.55;13:-4.12;10:-3.5;11:-3.49;6:-3.64;9:-3.58 null null null CCC[C@H]1C[NH+]([C@@H](C1)C(=O)N[C@@H]([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)O)[C@@H](Cl)C)C KDLRVYVGXIQJDK-NOWPCOIGSA-O HMDB15321 3745;47331 InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/p+1/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1 C06914 CPD-13892 cpd04258 MNXM47258 Clofazimine Clofazimine C27H22Cl2N4 472 ModelSEED 0 1 0 null 0 209.35 5.8431 11:4.8;19:9.29 null null null Clc1ccc(cc1)Nc1cc2nc3ccccc3n(c2c/c/1=[NH+]\C(C)C)c1ccc(cc1)Cl WDQPAMHFFCXSNU-BGABXYSRSA-O HMDB14983 3749;355347 InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3/p+1/b30-24+ C06915 cpd04259 MNXM47263 Clofibrate Clofibrate C12H15ClO3 242 ModelSEED 0 1 0 null 0 -74.47 1.20024 6:-7.79;2:-6.64 null null null CCOC(=O)C(Oc1ccc(cc1)Cl)(C)C KNHUKKLJHYUCFP-UHFFFAOYSA-N HMDB14774 3750 InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3 C06916 cpd04260 MNXM499623 Clomiphene Clomiphene C26H29ClNO 406 ModelSEED 1 1 0 null 0 97.86 3.09919 15:-8.7;18:9.31 null null null CC[NH+](CCOc1ccc(cc1)/C(=C(\c1ccccc1)/Cl)/c1ccccc1)CC GKIRPKYJQBWNGO-OCEACIFDSA-O HMDB15020 3752 InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/p+1/b26-25+ C06917 cpd04261 MNXM154862 Clomipramine Clomipramine C19H24ClN2 315 ModelSEED 1 1 0 null 0 102.68 3.04463 4:-1.06;20:9.2 null null null C[NH+](CCCN1c2ccccc2CCc2c1cc(Cl)cc2)C GDLIGKIOYRNHDA-UHFFFAOYSA-O HMDB15372 47780;3754;47359;64209 InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3/p+1 C06918 cpd04262 MNXM154873 Clorazepate Clorazepate C16H10ClN2O3 313 ModelSEED -1 1 0 null 0 -51.69 2.52927 20:3.32;4:11.38 5:-0.64;4:-1.38 null null null [O-]C(=O)[CH]1N=C(c2ccccc2)c2c(NC1=O)ccc(c2)Cl XDDJGVMJFWAHJX-UHFFFAOYSA-M HMDB14766 3761;59590 InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)/p-1 C06921 cpd04263 MNXM47327 Clotrimazole Clotrimazole C22H17ClN2 344 ModelSEED 0 1 0 null 0 146.26 2.71698 23:6.62 null null null Clc1ccccc1C(n1cncc1)(c1ccccc1)c1ccccc1 VNFPBHJOKIVQEB-UHFFFAOYSA-N HMDB01922 3764 InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H C06922 CPD-8926 cpd04264 MNXM154883 Cloxacillin Cloxacillin C19H17ClN3O5S 434 ModelSEED -1 1 0 null 0 -98.37 2.58589 11:2.6;13:12.76 3:-6.11;13:-4.83;20:-0.42 null null null [O-]C(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)c1c(C)onc1c1ccccc1Cl LQOLIRLGBULYKD-JKIFEVAISA-M HMDB15278 49566;3765;49565;51350 InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/p-1/t13-,14+,17-/m1/s1 C06923 CPD-9225 cpd04265 MNXM47337 Clozapine Clozapine C18H19ClN4 326 ModelSEED 0 1 0 null 0 131.19 3.30536 4:15.4 19:7.35;4:-6.87;5:3.92 null null null C[NH+]1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2c1cccc2 QZUDBNBUXVUHMW-UHFFFAOYSA-O HMDB14507 3766 InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3/p+1 C06924 cpd04266 MNXM47725 Cosyntropin Cosyntropin C136H216N40O31S 2936 ModelSEED 6 1 0 null 0 -659.14 16.9239 205:2.66;88:3.55 157:11.92;167:11.47;123:10.63;142:10.19;189:9.72;47:12.38 null null null NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)[O-])Cc1ccc(cc1)O)C(C)C)CCCC[NH3+])C(C)C)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCCC[NH3+])CCCC[NH3+])C(C)C)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[CH](CO)N)Cc1ccc(cc1)O)CO)CCSC)CCC(=O)[O-])Cc1c[nH]cn1)Cc1ccccc1)CCCNC(=[NH2+])N ZOEFCCMDUURGSE-SQKVDDBVSA-T 3901 InChI=1S/C136H210N40O31S/c1-75(2)109(127(200)154-71-106(181)156-88(31-13-17-52-137)114(187)158-89(32-14-18-53-138)115(188)159-91(35-21-56-149-134(142)143)116(189)164-96(37-23-58-151-136(146)147)131(204)175-60-25-39-104(175)126(199)173-111(77(5)6)128(201)163-90(33-15-19-54-139)120(193)171-110(76(3)4)129(202)169-101(65-80-43-47-84(180)48-44-80)132(205)176-61-26-40-105(176)133(206)207)172-125(198)103-38-24-59-174(103)130(203)95(34-16-20-55-140)157-107(182)70-153-113(186)99(66-81-68-152-87-30-12-11-29-85(81)87)167-117(190)92(36-22-57-150-135(144)145)160-121(194)98(63-78-27-9-8-10-28-78)166-123(196)100(67-82-69-148-74-155-82)168-118(191)93(49-50-108(183)184)161-119(192)94(51-62-208-7)162-124(197)102(73-178)170-122(195)97(165-112(185)86(141)72-177)64-79-41-45-83(179)46-42-79/h8-12,27-30,41-48,68-69,74-77,86,88-105,109-111,152,177-180H,13-26,31-40,49-67,70-73,137-141H2,1-7H3,(H,148,155)(H,153,186)(H,154,200)(H,156,181)(H,157,182)(H,158,187)(H,159,188)(H,160,194)(H,161,192)(H,162,197)(H,163,201)(H,164,189)(H,165,185)(H,166,196)(H,167,190)(H,168,191)(H,169,202)(H,170,195)(H,171,193)(H,172,198)(H,173,199)(H,183,184)(H,206,207)(H4,142,143,149)(H4,144,145,150)(H4,146,147,151)/p+6/t86-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,109-,110-,111-/m0/s1 C06926 cpd04267 MNXM507209 Cromolyn Cromolyn C23H14O11 466 ModelSEED -2 1 0 null 0 -277.6 3.78614 29:2.34;25:14.98;11:13.85;28:1.74;1:14.45 11:-3.22;17:-6.97;14:-6.38;32:-8.01 null null null O[CH](COc1cccc2c1c(=O)cc(o2)C(=O)[O-])COc1cccc2c1c(=O)cc(o2)C(=O)[O-] IMZMKUWMOSJXDT-UHFFFAOYSA-L HMDB15138 59039;59773;107725;59774 InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)/p-2 C06928 cpd04268 MNXM48043 Cyclizine Cyclizine C18H22N2 266 ModelSEED 0 1 0 null 0 121.55 2.22317 14:8.51;17:2.81 null null null CN1CC[NH+](CC1)[CH](c1ccccc1)c1ccccc1 UVKZSORBKUEBAZ-UHFFFAOYSA-O HMDB15307 3994;127546 InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3/p+1 C06930 cpd04269 MNXM48085 Cyclobenzaprine Cyclobenzaprine C20H22N 276 ModelSEED 1 1 0 null 0 120.5 4.05259 19:9.76 null null null C[NH+](CC/C=C/1\c2ccccc2C=Cc2c1cccc2)C JURKNVYFZMSNLP-UHFFFAOYSA-O HMDB15060 3996;128119 InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3/p+1 C06931 cpd04270 MNXM48202 Cyclopentolate Cyclopentolate C17H26NO3 292 ModelSEED 1 1 0 null 0 -48.79 1.84912 20:14.3 20:-3.1;18:8.42;16:-7.65 null null null O=C([CH](C1(O)CCCC1)c1ccccc1)OCC[NH+](C)C SKYSRIRYMSLOIN-UHFFFAOYSA-O HMDB15114 4024 InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3/p+1 C06932 cpd04271 MNXM48283 Cyproheptadine Cyproheptadine C21H21N 287 ModelSEED 0 1 0 null 0 118.73 3.49728 19:8.05 null null null C[NH+]1CC/C(=C/2\c3ccccc3C=Cc3c2cccc3)/CC1 JJCFRYNCJDLXIK-UHFFFAOYSA-O HMDB14578 4046;111005;605605 InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3/p+1 C06935 cpd04272 MNXM48748 Dantrolene Dantrolene C14H10N4O5 314 ModelSEED 0 1 0 null 0 10000000 10000000 18:14.9;21:7.93 21:-6.18;3:-6.26;15:-9.37;13:-1.38 null null null [O-]c1nc(n(c1)/N=C/c1ccc(o1)c1ccc(cc1)N(=O)=O)[O-] OZOMQRBLCMDCEG-VIZOYTHASA-N HMDB15350 4317;59697 InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/b15-7+ C06939 cpd04273 MNXM94790 Deferoxamine Deferoxamine C25H49N6O8 561 ModelSEED 1 1 0 null 0 -222.92 4.42391 34:8.86;7:7.92;18:15.69;27:8.39;10:15.71 24:-0.56;10:0.23;31:-0.2;39:10.23;27:-5.68;18:-1 null null null [NH3+]CCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)C)O)O)O UBQYURCVBFRUQT-UHFFFAOYSA-O HMDB14884 4356;84700 InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)/p+1 C06940 CPD-3764 cpd04274 MNXM48955 Delavirdine Delavirdine C22H28N6O3S 456 ModelSEED 0 1 0 null 0 10000000 10000000 28:9.39;21:12.41 14:0.22;4:6.82;8:-0.58 null null null CC(Nc1cccnc1N1CCN(CC1)C(=O)c1cc2c([nH]1)ccc(c2)NS(=O)(=O)C)C WHBIGIKBNXZKFE-UHFFFAOYSA-N HMDB14843 119573;4378;45727 InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3 C06941 cpd04275 MNXM155150 Ledermycin hydrochloride Ledermycin hydrochloride C21H20ClN2O8 463 ModelSEED -1 1 0 null 0 -193.07 4.38444 22:14.07;25:18.11;15:4.08;12:3.34;7:12.52;32:11.26 15:-7.37;7:-4.22;25:-1.09;32:-3.72;9:7.66;22:-3.35 null null null null GVSJQNRGSCOSNJ-KBHRXELFSA-N 59725 InChI=1S/C21H21ClN2O8.ClH/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31;/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31);1H/t6-,7-,14-,15-,21-;/m0./s1 cpd04276 MNXM94801 Desipramine Desipramine C18H23N2 267 ModelSEED 1 1 0 null 0 102.14 2.94986 4:0.04;19:10.02 null null null C[NH2+]CCCN1c2ccccc2CCc2c1cccc2 HCYAFALTSJYZDH-UHFFFAOYSA-O HMDB15282 47781;4448;47393 InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3/p+1 C06943 cpd04277 MNXM49193 Desmopressin Desmopressin C46H65N14O12S2 1069 ModelSEED 1 1 0 null 0 -268.63 6.79158 38:14.89;67:9.5;25:15.36;12:14.5;51:14.04 74:11.92;25:-4.61;51:-4.53;38:-4.46;71:-1.01;12:-4.65 null null null NC(=O)C[CH]1NC(=O)[CH](CCC(=O)N)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](NC(=O)CCSSC[CH](NC1=O)C(=O)N1CCC[CH]1C(=O)N[CH](C(=O)NCC(=O)N)CCCNC(=[NH2+])N)Cc1ccc(cc1)O NFLWUMRGJYTJIN-PNIOQBSNSA-O HMDB14260 4450 InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)/p+1/t28-,29+,30+,31+,32+,33+,34+/m1/s1 C06944 cpd04278 MNXM49242 Dexchlorpheniramine Dexchlorpheniramine C16H20ClN2 275 ModelSEED 1 1 0 null 0 90.52 2.07605 8:3.82;14:9.47 null null null C[NH+](CC[C@H](c1ccccn1)c1ccc(cc1)Cl)C SOYKEARSMXGVTM-HNNXBMFYSA-O 4464 InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/p+1/t15-/m0/s1 C06946 cpd04279 MNXM3582 Dextromethorphan Dextromethorphan C18H25NO 271 ModelSEED 0 1 0 null 0 10000000 10000000 18:-6.28;15:8.85 null null null COc1ccc2c(c1)[C@@]13CCCC[C@@H]3[C@H](C2)[NH+](CC1)C MKXZASYAUGDDCJ-CGTJXYLNSA-O HMDB01920;HMDB14655 39703 4470;92579 InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/p+1/t15-,17+,18+/m0/s1 C06947 cpd04280 MNXM50391 Diazepam Diazepam C16H13ClN2O 284 ModelSEED 0 1 0 null 0 42.02 2.55123 4:-3.73;5:2.92 null null null Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1 AAOVKJBEBIDNHE-UHFFFAOYSA-N HMDB14967 49575;4494;49574 InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 C06948 C06948 cpd04281 MNXM50408 Diazoxide Diazoxide C8H7ClN2O2S 230 ModelSEED 0 1 0 null 0 10000000 10000000 8:7.28 10:-1.48 null null null Clc1ccc2c(c1)S(=O)(=O)[N-]C(=N2)C PDGCZTXKUTXPJD-UHFFFAOYSA-N HMDB15251 4495;6046 InChI=1S/C8H6ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3/q-1 C06949 cpd04282 MNXM155317 Dicloxacillin Dicloxacillin C19H16Cl2N3O5S 468 ModelSEED -1 1 0 null 0 -103.73 2.75132 11:2.6;13:12.75 3:-6.11;20:-0.71;13:-4.83 null null null [O-]C(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)c1c(C)onc1c1c(Cl)cccc1Cl YFAGHNZHGGCZAX-JKIFEVAISA-M HMDB14628 4511;52017 InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/p-1/t13-,14+,17-/m1/s1 C06950 CPD-9226 cpd04283 MNXM50563 Dicyclomine Dicyclomine C19H36NO2 310 ModelSEED 1 1 0 null 0 -16.81 2.83581 6:8.96;3:-7.61 null null null CC[NH+](CCOC(=O)C1(CCCCC1)C1CCCCC1)CC CURUTKGFNZGFSE-UHFFFAOYSA-O HMDB14942 4514;265774 InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3/p+1 C06951 cpd04284 MNXM50566 Didanosine Didanosine C10H12N4O3 236 ModelSEED 0 1 0 null 0 -21.4 2.67172 12:14.82;15:8.93 15:-5.14;12:-2.88;4:-4.35;13:-2.72;11:3.02 null null null OC[C@@H]1CC[C@@H](O1)n1cnc2c1nc[nH]c2=O BXZVVICBKDXVGW-NKWVEPMBSA-N HMDB15037 490877;158219;39738;4516;475381;668806 InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1 C06953 cpd04285 MNXM50613 Amfepramone Amfepramone C13H20NO 206 ModelSEED 1 1 0 null 0 14.52 1.49069 5:17.43 9:7.44;6:-8.44 null null null CC[NH+]([CH](C(=O)c1ccccc1)C)CC XXEPPPIWZFICOJ-UHFFFAOYSA-O HMDB15072 4530 InChI=1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3/p+1 C06954 cpd04286 MNXM50695 Digitoxin Digitoxin C41H64O13 764 ModelSEED 0 1 0 null 0 -352.31 10.8606 5:15.37;42:13.92;33:14.37;51:14.86;53:13.29 26:-3.57;42:-3.15;33:-3.15;51:-3.15;10:0.24;53:-3.45 null null null O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O YQICPRLGRXWDHI-ADSZZZNASA-N HMDB15468 28544;23728;4549 InChI=1S/C41H63O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,19-22,24-31,33-38,42-44,46-47H,6-13,15-18H2,1-5H3/q-1/t20-,21-,22-,24-,25+,26+,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 C06955 cpd04287 MNXM510874 Digoxin Digoxin C41H64O14 780 ModelSEED 0 1 0 null 0 -392.15 10.8607 42:13.2;26:14.06;50:13.71;55:14.69;37:14.37;51:15.04 26:-3.21;42:-3.15;37:-3.15;51:-3.15;55:-2.98;50:-3.45 null null null O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O MOAVUYWYFFCBNM-PUGKRICDSA-N HMDB01917;HMDB14534 4551;41856;569365;616935 InChI=1S/C41H63O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,18-21,23-31,33-38,42-45,47-48H,6-11,13-17H2,1-5H3/q-1/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1 C06956 cpd04288 MNXM50824 Dihydrotachysterol Dihydrotachysterol C28H46O 398 ModelSEED 0 1 0 null 0 101.09 5.84786 29:18.3 29:-1.36 null null null O[C@H]1CC[C@@H](/C(=C/C=C/2\CCC[C@]3([CH]2CC[CH]3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)/C1)C ILYCWAKSDCYMBB-OPCMSESCSA-N HMDB15203 4591 InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26+,27-,28+/m0/s1 C06957 cpd04289 MNXM155412 Diltiazem Diltiazem C22H27N2O4S 415 ModelSEED 1 1 0 null 0 -39.38 2.52243 25:-7.22;27:8.18;5:-4.33;20:-6.21 null null null COc1ccc(cc1)[C@@H]1Sc2ccccc2N(C(=O)[C@@H]1OC(=O)C)CC[NH+](C)C HSUGRBWQSSZJOP-RTWAWAEBSA-O HMDB14487 101278;4602;82812 InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/p+1/t20-,21+/m1/s1 C06958 cpd04290 MNXM155472 Diphenidol Diphenidol C21H27NO 309 ModelSEED 0 1 0 null 0 71.68 2.11855 5:13.29 18:9.23;5:-3.55 null null null OC(c1ccccc1)(c1ccccc1)CCC[NH+]1CCCCC1 OGAKLTJNUQRZJU-UHFFFAOYSA-O HMDB15361 4638 InChI=1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2/p+1 C06961 cpd04291 MNXM155481 Dipivefrin Dipivefrin C19H30NO5 352 ModelSEED 1 1 0 null 0 -155.12 1.88942 17:14.05 17:-3.21;13:-7.66;15:-7.06;24:9.33 null null null C[NH2+]C[CH](c1ccc(c(c1)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)O OCUJLLGVOUDECM-UHFFFAOYSA-O HMDB14592 4646;73714 InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3/p+1 C06963 cpd04292 MNXM51274 Disopyramide Disopyramide C21H30N3O 340 ModelSEED 1 1 0 null 0 60.12 2.14106 17:16.19 4:2.93;17:-0.85;19:10.42 null null null CC([NH+](C(C)C)CCC(c1ccccn1)(c1ccccc1)C(=O)N)C UVTNFZQICZKOEM-UHFFFAOYSA-O HMDB14425 4657 InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)/p+1 C06965 cpd04293 MNXM51424 Dobutamine Dobutamine C18H24NO3 302 ModelSEED 1 1 0 null 0 -41.38 2.13279 9:8.7;22:10.1;11:12.75 9:-6.29;11:-6.25;22:-5.44;10:10.78 null null null Oc1ccc(cc1)CC[CH]([NH2+]CCc1ccc(c(c1)O)O)C JRWZLRBJNMZMFE-UHFFFAOYSA-O HMDB14979 4670;184505;554519 InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3/p+1 C06967 cpd04294 MNXM51566 Dorzolamide Dorzolamide C10H17N2O4S3 325 ModelSEED 1 1 0 null 0 10000000 10000000 7:19.43;18:8.32 12:7.66 null null null CC[NH2+][C@H]1C[C@H](C)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N IAVUPMFITXYVAF-XPUUQOCRSA-O HMDB15007 4702;101089;105798;42295 InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/p+1/t6-,8-/m0/s1 C06969 cpd04295 MNXM51586 Doxazosin Doxazosin C23H26N5O5 452 ModelSEED 1 1 0 null 0 -2.07 4.048 3:7.62;28:-6.78;21:-3.75;10:1.47;14:-7.48 null null null COc1cc2[nH+]c(nc(c2cc1OC)N)N1CCN(CC1)C(=O)[CH]1COc2c(O1)cccc2 RUZYUOTYCVRMRZ-UHFFFAOYSA-O HMDB14728 4708 InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)/p+1 C06970 cpd04296 MNXM153524 Doxepin Doxepin C19H22NO 280 ModelSEED 1 1 0 null 0 79.8 3.85331 19:9.76;5:-6.55 null null null C[NH+](CC/C=C\1/c2ccccc2OCc2c1cccc2)C ODQWQRRAPPTVAG-BOPFTXTBSA-O HMDB15273 36691;36692;4710 InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/p+1/b17-11- C06971 cpd04297 MNXM51614 Dronabinol Dronabinol C21H30O2 314 ModelSEED 0 1 0 null 0 -10.03 2.48071 13:9.04 13:-6.08;10:-6.59 null null null CCCCCc1cc(O)c2c(c1)OC([C@H]1[C@H]2C=C(C)CC1)(C)C CYQFCXCEBYINGO-IAGOWNOFSA-N HMDB14613;HMDB41865 66964;4716 InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1 C06972 CPD-7172 cpd04298 MNXM94867 Doxycycline Doxycycline C22H23N2O8 443 ModelSEED -1 1 0 null 0 -189.7 4.73165 20:18.51;26:11.61;10:3.67;31:14.67;13:4.41;32:12.52 32:-4.24;20:-0.84;31:-3.02;26:-3.71;28:7.17;13:-7.23 null null null NC(=O)C1=C([O-])[C@@H]([NH+](C)C)[C@H]2[C@](C1=O)(O)[CH](O)C1=C([C@@H]2O)[C@@H](C)c2c(C1=O)c(O)ccc2 JBIWCJUYHHGXTC-AKNGSSGZSA-N HMDB14399 50845;42135;4713 InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1 C06973 CPD-19256 cpd04299 MNXM51811 Echothiophate Echothiophate C9H23NO3PS 256 ModelSEED 1 1 0 null 0 10000000 10000000 8:-8.18 null null null CCOP(=O)(SCC[N+](C)(C)C)OCC BJOLKYGKSZKIGU-UHFFFAOYSA-N HMDB15190 4753 InChI=1S/C9H23NO3PS/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5/h6-9H2,1-5H3/q+1 C06975 cpd04300 MNXM51839 Edrophonium Edrophonium C10H16NO 166 ModelSEED 1 1 0 null 0 44.19 2.13774 7:8.59 7:-6.09 null null null CC[N+](c1cccc(c1)O)(C)C VWLHWLSRQJQWRG-UHFFFAOYSA-O HMDB15145 251408;42376;4758 InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1 C06976 cpd04301 MNXM52040 Enalapril Enalapril C20H27N2O5 375 ModelSEED -1 1 0 null 0 -114.8 1.5486 27:3.18 9:5.19;16:-7.67;1:-7.06 null null null CCOC(=O)[C@@H](N[C@H](C(=O)N1CCC[C@H]1C(=O)[O-])C)CCc1ccccc1 GBXSMTUPTTWBMN-XIRDDKMYSA-M HMDB14722 4784;116847;94620 InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/p-1/t14-,16-,17-/m0/s1 C06977 CPD0-2065 cpd04302 MNXM52054 Encainide Encainide C22H28N2O2 352 ModelSEED 0 1 0 null 0 45.89 2.23218 3:15.82 24:-6.4;17:9.48;3:-0.26 null null null COc1ccc(cc1)C(=O)Nc1ccccc1CC[CH]1CCCC[NH+]1C PJWPNDMDCLXCOM-UHFFFAOYSA-O HMDB15359 4788;239046 InChI=1S/C22H28N2O2/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25)/p+1 C06978 cpd04303 MNXM52109 Enoxacin Enoxacin C15H16FN4O3 319 ModelSEED -1 1 0 null 0 10000000 10000000 19:5.5 23:8.59;4:1.79;11:-9 null null null CCn1cc(C(=O)[O-])c(=O)c2c1nc(N1CC[NH2+]CC1)c(c2)F IDYZIJYBMGIQMJ-UHFFFAOYSA-N HMDB14610 157175;4796 InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23) C06979 cpd04304 MNXM52587 Esmolol Esmolol C16H26NO4 296 ModelSEED 1 1 0 null 0 -94.74 1.48621 12:14.37 4:-6.57;14:9.67;12:-3.07;18:-7.21 null null null COC(=O)CCc1ccc(cc1)OC[CH](C[NH2+]C(C)C)O AQNDDEOPVVGCPG-UHFFFAOYSA-O HMDB14333 4856;143354;88206 InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3/p+1 C06980 cpd04305 MNXM52682 Ethambutol Ethambutol C10H25N2O2 205 ModelSEED 1 1 0 null 0 -53.97 1.24796 7:14.88;14:15.49 2:9.55;9:6.66;7:-2.72;14:-2.72 null null null CC[C@H](NCC[NH2+][C@H](CO)CC)CO AEUTYOVWOVBAKS-UWVGGRQHSA-O HMDB14474 4877;133410;659237;678172 InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/p+1/t9-,10-/m0/s1 C06984 cpd04306 MNXM7782 Spirodilactone Spirodilactone C11H8O4 204 ModelSEED 0 1 0 null 0 -107.82 3.70897 10:19.26 14:-7.41;13:-6.77 null null null O=C1CCC2(O1)OC(=O)c1c2cccc1 ZKEVGLUAKGKGMO-UHFFFAOYSA-N 9239 InChI=1S/C11H8O4/c12-9-5-6-11(14-9)8-4-2-1-3-7(8)10(13)15-11/h1-4H,5-6H2 C06986 cpd04307 MNXM6187 beta-BHC beta-BHC C6H6Cl6 288 ModelSEED 0 1 0 null 0 -20.64 4.38202 null null null Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H]([C@@H]([C@H]1Cl)Cl)Cl JLYXXMFPNIAWKQ-CDRYSYESSA-N HMDB14575;HMDB59785 28428;22757;3071;32888;10567;24184;6473 InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6- C06988;C07075 GAMMA-HCH cpd04308 MNXM7268 3,4,5,6-Tetrachlorocyclohexene 3,4,5,6-Tetrachlorocyclohexene C6H6Cl4 218 ModelSEED 0 1 0 null 0 1.24 2.82675 null null null Cl[CH]1[CH](Cl)C=C[CH]([CH]1Cl)Cl CHTOKGBXCBVHQO-UHFFFAOYSA-N 28988;23605;4386 InChI=1S/C6H6Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-6H C06989 cpd04309 MNXM4523 Chlorobenzene Chlorobenzene C6H5Cl 112 ModelSEED 0 1 0 null 0 24.22 0.883263 null null null Clc1ccccc1 MVPPADPHJFYWMZ-UHFFFAOYSA-N HMDB41855 28097;23131;3623 InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H C06990 CHLOROBENZENE cpd04310 MNXM53207 Fenfluramine Fenfluramine C12H17F3N 232 ModelSEED 1 1 0 null 0 10000000 10000000 10:10.22 null null null CC[NH2+][CH](Cc1cccc(c1)C(F)(F)F)C DBGIVFWFUFKIQN-UHFFFAOYSA-O 5000;239434 InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3/p+1 C06996 cpd04311 MNXM156025 Fenoprofen Fenoprofen C15H13O3 241 ModelSEED -1 1 0 null 0 -39.65 1.65199 16:3.96 7:-8.71 null null null [O-]C(=O)[CH](c1cccc(c1)Oc1ccccc1)C RDJGLLICXDHJDY-UHFFFAOYSA-M HMDB14713 5004;355534;60566 InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)/p-1 C06997 cpd04312 MNXM53333 Fexofenadine Fexofenadine C32H38NO4 500 ModelSEED -1 1 0 null 0 -12.74 2.73761 34:4.04;26:14.44;20:13.08 20:-3.63;26:-3.05;17:9.01 null null null [O-]C(=O)C(c1ccc(cc1)[CH](CCC[NH+]1CC[CH](CC1)C(c1ccccc1)(c1ccccc1)O)O)(C)C RWTNPBWLLIMQHL-UHFFFAOYSA-N HMDB05030 5050 InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36) C06999 cpd04313 MNXM156088 Flecainide Flecainide C17H20F6N2O3 414 ModelSEED 0 1 0 null 0 10000000 10000000 8:13.68 17:-6.33;23:-7.06;3:9.62;8:-0.32 null null null O=C(c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)NC[CH]1CCCC[NH2+]1 DJBNUMBKLMJRSA-UHFFFAOYSA-O HMDB15326 75984;5090;76033 InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)/p+1 C07001 cpd04314 MNXM53524 Fludrocortisone Fludrocortisone C21H29FO5 380 ModelSEED 0 1 0 null 0 10000000 10000000 17:13.67;26:14.28;1:18.96;27:12.72 25:-8.56;26:-3.23;17:-3.32;15:-5.09;27:-3.77 null null null OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)CC[C@]12C)F AAXVEMMRQDVLJB-BULBTXNYSA-N HMDB14825 50885;46556;5101 InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1 C07004 cpd04315 MNXM53556 Flunisolide Flunisolide C24H31FO6 434 ModelSEED 0 1 0 null 0 10000000 10000000 3:17.62;31:13.94;20:14.94 20:-2.85;18:-6.63;23:-3.86;31:-3.23;25:-5.94 null null null OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@H]2[C@H]1C[C@@H](C1=CC(=O)C=C[C@]21C)F)(C)C XSFJVAJPIHIPKU-XWCQMRHXSA-N HMDB14326 5106 InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1 C07005 cpd04316 MNXM53566 Fluocinolone Fluocinolone C21H26F2O6 412 ModelSEED 0 1 0 null 0 10000000 10000000 26:19.66;27:14.12;29:14.87;20:13.56;3:17.25;28:12.06 27:-3.23;20:-3.32;29:-3.25;28:-4.07;18:-7 null null null OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F UUOUOERPONYGOS-CLCRDYEYSA-N 5108 InChI=1S/C21H26F2O6/c1-18-4-3-10(25)5-13(18)14(22)6-12-11-7-15(26)21(29,17(28)9-24)19(11,2)8-16(27)20(12,18)23/h3-5,11-12,14-16,24,26-27,29H,6-9H2,1-2H3/t11-,12-,14-,15+,16-,18-,19-,20-,21-/m0/s1 C07006 cpd04317 MNXM53664 Fluphenazine Fluphenazine C22H26F3N3OS 437 ModelSEED 0 1 0 null 0 10000000 10000000 26:15.69 26:-2.5;23:8.21;18:2.68;2:-6.72 null null null OCC[NH+]1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F PLDUPXSUYLZYBN-UHFFFAOYSA-O HMDB14761 5123 InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2/p+1 C07010 cpd04318 MNXM149463 Fluvastatin Fluvastatin C24H25FNO4 410 ModelSEED -1 1 0 null 0 -66.71 2.557 27:4.56;30:15.45;29:14.68 29:-2.88;30:-2.78 null null null [O-]C(=O)C[C@H](C[C@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O FJLGEFLZQAZZCD-JUFISIKESA-M HMDB15227 38561;5136;77601;94603 InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/p-1/b12-11+/t18-,19-/m0/s1 C07014 cpd04319 MNXM156174 Fosinopril Fosinopril C30H45NO7P 562 ModelSEED -1 1 0 null 0 10000000 10000000 12:10.38;28:3.37 15:-6.77;14:-5.03;38:-7.4 null null null CCC(=O)O[C@H](C(C)C)OP(=O)(CC(=O)N1C[C@@H](C[C@H]1C(=O)[O-])C1CCCCC1)CCCCc1ccccc1 BIDNLKIUORFRQP-FKDWWROVSA-M HMDB14635 5163;159901;288733;59125;93870 InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/p-1/t25-,26+,30?,39?/m1/s1 C07016 cpd04320 MNXM55289 Glyburide Glyburide C23H27ClN3O5S 492 ModelSEED -1 1 0 null 0 10000000 10000000 22:4.32;26:17.98;8:13.72 6:-6.53;22:-5.1;8:-0.44;26:-0.35 null null null COc1ccc(cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)[N-]C(=O)NC1CCCCC1)Cl LGAKZQBLEAFCQV-UHFFFAOYSA-M HMDB15151 5441 InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H3,25,26,27,28,29)/p-1 C07022 cpd04321 MNXM55660 Granisetron Granisetron C18H24N4O 312 ModelSEED 0 1 0 null 0 10000000 10000000 9:13.15 5:8.99;18:-0.22;9:-0.01 null null null C[NH+]1[C@@H]2CCC[C@H]1C[CH](C2)NC(=O)c1nn(c2c1cccc2)C MFWNKCLOYSRHCJ-BTTYYORXSA-O HMDB15026 5537;94501 InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/p+1/t12-,13+,14- C07023 cpd04322 MNXM4978 3'-Keto-3'-deoxy-ATP 3'-Keto-3'-deoxy-ATP C10H11N5O13P3 502 ModelSEED -3 1 0 null 0 -667.29 2.99528 26:0.84;22:2.95;29:1.83;30:7.72;14:12.28 15:3.97;6:-3.48;9:-9.18;14:-3.99 null null null O=C1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N DWVQEFBZTUVQKH-XMRAEQSQSA-J 27782;1350;19853 InChI=1S/C10H14N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,7,10,17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,7-,10-/m1/s1 C07024 cpd04323 MNXM6077 3'-Keto-3'-deoxy-AMP 3'-Keto-3'-deoxy-AMP C10H11N5O7P 344 ModelSEED -1 1 0 null 0 -251.29 2.98533 22:6.77;14:12.22;21:1.77;12:16.52 15:3.92;9:-3.48;6:-9.18;14:-3.99 null null null O=C1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N 28722;1349;19852 C07025 cpd04324 MNXM35899 3'-Amino-3'-deoxy-AMP 3'-Amino-3'-deoxy-AMP C10H15N6O6P 346 ModelSEED 0 1 0 null 0 -222.6 3.03182 22:6.77;14:13.35;21:1.78 18:8.89;15:3.92;9:-3.48;6:-9.18;14:-3.52 null null null O[C@@H]1[C@H]([NH3+])[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)([O-])[O-] 27488;1334;19840 C07026 CPD-10079 cpd04325 MNXM6338 N6,N6,O-Trimethylpuromycin-5'-phosphate N6,N6,O-Trimethylpuromycin-5'-phosphate C19H24N7O8P 509 ModelSEED 0 1 0 null 0 -255.98 3.2279 35:9.51;11:13.33;27:6.67;26:1.78 11:-3.53;17:3.92;35:-5.96;9:-3.48;25:7.44;8:-9.18 null null null O=C([C@H](Cc1ccc(cc1)O)[NH3+])N[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N KFKVKJLSMMCPPC-YCOMJZELSA-M 27830;21854;7403 InChI=1S/C19H24N7O8P/c20-11(5-9-1-3-10(27)4-2-9)18(29)25-13-12(6-33-35(30,31)32)34-19(15(13)28)26-8-24-14-16(21)22-7-23-17(14)26/h1-4,7-8,11-13,15,19,27-28H,5-6,20H2,(H,25,29)(H2,21,22,23)(H2,30,31,32)/p-1/t11-,12+,13+,15+,19+/m0/s1 C07027 cpd04326 MNXM63533 N-Acetyl-N6,N6,O-tridemethylpuromycin-5'-phosphate N-Acetyl-N6,N6,O-tridemethylpuromycin-5'-phosphate C21H25N7O9P 550 ModelSEED -1 1 0 null 0 -285.58 3.41306 27:6.77;15:14.96;38:9.5;11:13.32;26:1.78 15:-4.02;11:-3.53;17:3.92;38:-5.96;9:-3.48;8:-9.18 null null null CC(=O)N[C@H](C(=O)N[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N)Cc1ccc(cc1)O 28337;21566;7157 C07028 cpd04327 MNXM63534 N-Acetyl-N6,O-didemethylpuromycin-5'-phosphate N-Acetyl-N6,O-didemethylpuromycin-5'-phosphate C22H27N7O9P 564 ModelSEED -1 1 0 null 0 -280.77 3.59182 28:6.77;39:9.5;11:13.32;15:14.99;27:1.78 8:-9.26;15:-4.02;17:3.78;11:-3.53;39:-5.96;9:-3.52 null null null CNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C)COP(=O)([O-])[O-] 28060;21567;7158 C07029 cpd04328 MNXM63536 N-Acetyl-O-demethylpuromycin-5'-phosphate N-Acetyl-O-demethylpuromycin-5'-phosphate C23H29N7O9P 578 ModelSEED -1 1 0 null 0 -270.52 3.5964 29:6.77;40:9.5;13:13.32;17:15.02;28:1.78 15:3.63;17:-4.02;13:-3.53;6:-9.33;40:-5.96;9:-3.55 null null null CC(=O)N[C@H](C(=O)N[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N(C)C)Cc1ccc(cc1)O 27883;21571;7160 C07030 cpd04329 MNXM63535 N-Acetyl-O-demethylpuromycin N-Acetyl-O-demethylpuromycin C23H29N7O6 499 ModelSEED 0 1 0 null 0 -58.02 3.60391 22:14.46;36:9.5;26:14.99;17:15.61;13:13.3 15:3.62;17:-4.02;13:-3.53;26:-4.15;9:-3.55;22:-2.89 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C)O)n1cnc2c1ncnc2N(C)C ZMYRMMCUDKHWQQ-PXBBLBRZSA-N 28682;21570;7159 InChI=1S/C23H29N7O6/c1-12(32)27-15(8-13-4-6-14(33)7-5-13)22(35)28-17-16(9-31)36-23(19(17)34)30-11-26-18-20(29(2)3)24-10-25-21(18)30/h4-7,10-11,15-17,19,23,31,33-34H,8-9H2,1-3H3,(H,27,32)(H,28,35)/t15-,16+,17+,19+,23+/m0/s1 C07031 CPD-10088 cpd04330 MNXM63580 N-Acetylpuromycin N-Acetylpuromycin C24H31N7O6 513 ModelSEED 0 1 0 null 0 -43.37 3.62745 17:15.48;22:14.38;26:14.9;13:13.29 15:3.62;17:-4.02;13:-3.53;26:-4.15;9:-3.55;22:-2.89 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1NC(=O)[C@H](Cc1ccc(cc1)OC)NC(=O)C)O)n1cnc2c1ncnc2N(C)C LADKVYSQIGJMFP-IYRMOJGWSA-N 28588;21628;7221 InChI=1S/C24H31N7O6/c1-13(33)28-16(9-14-5-7-15(36-4)8-6-14)23(35)29-18-17(10-32)37-24(20(18)34)31-12-27-19-21(30(2)3)25-11-26-22(19)31/h5-8,11-12,16-18,20,24,32,34H,9-10H2,1-4H3,(H,28,33)(H,29,35)/t16-,17+,18+,20+,24+/m0/s1 C07032 CPD-10091 cpd04331 MNXM55713 Guanabenz Guanabenz C8H9Cl2N4 231 ModelSEED 1 1 0 null 0 50.13 3.82527 14:8.18;13:-5.96;9:-0.2 null null null NC(=N/N=C/c1c(Cl)cccc1Cl)N WDZVGELJXXEGPV-YIXHJXPBSA-O HMDB14767 5553;92998 InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/p+1/b13-4+ C07034 cpd04332 MNXM724784 Guanadrel Guanadrel C10H20N3O2 214 ModelSEED 1 1 0 null 0 -45.91 4.12128 6:12.02;8:-7.63;10:-4.36;3:-1.42 null null null NC(=[NH2+])NC[CH]1COC2(O1)CCCCC2 HPBNRIOWIXYZFK-UHFFFAOYSA-O HMDB14371 5555;72602 InChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)/p+1 C07035 cpd04333 MNXM724786 Guanethidine Guanethidine C10H23N4 199 ModelSEED 1 1 0 null 0 53.24 2.38744 8:-3.39;1:8.48;14:12.23 null null null NC(=[NH2+])NCC[NH+]1CCCCCCC1 ACGDKVXYNVEAGU-UHFFFAOYSA-P HMDB15301 5557 InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)/p+2 C07036 cpd04334 MNXM55720 Guanfacine Guanfacine C9H9Cl2N3O 245 ModelSEED 0 1 0 null 0 -13.66 2.18567 10:12.64 14:-4.6;10:-2.18;15:6.65 null null null O=C(Cc1c(Cl)cccc1Cl)NC(=N)N INJOMKTZOLKMBF-UHFFFAOYSA-N HMDB15153 5558 InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15) C07037 cpd04335 MNXM56719 Hydralazine Hydralazine C8H8N4 160 ModelSEED 0 1 0 null 0 91.73 4.38447 7:19.29 7:-9.72;12:-8.91;8:2.86;10:0.19 null null null NNc1nncc2c1cccc2 RPTUSVTUFVMDQK-UHFFFAOYSA-N HMDB15400 5775 InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12) C07040 cpd04336 MNXM56796 Hydromorphone Hydromorphone C17H19NO3 285 ModelSEED 0 1 0 null 0 10000000 10000000 20:10.09;17:18.06 16:7.91;10:-7.32;20:-5.08;18:-8.47 null null null O=C1CC[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2[NH+](CC3)C)ccc1O WVLOADHCBXTIJK-YNHQPCIGSA-O HMDB14472 5790 InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/p+1/t10-,11+,16-,17-/m0/s1 C07042 cpd04337 MNXM56864 Hydroxychloroquine Hydroxychloroquine C18H28ClN3O 337 ModelSEED 2 1 0 null 0 50.94 2.36659 21:15.69 12:-2.56;7:7.73;21:-2.5;18:9.76 null null null OCC[NH+](CCC[CH](Nc1cc[nH+]c2c1ccc(c2)Cl)C)CC XXSMGPRMXLTPCZ-UHFFFAOYSA-P HMDB15549 5801 InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)/p+2 C07043 cpd04338 MNXM56954 Hydroxyurea Hydroxyurea CH4N2O2 76 ModelSEED 0 1 0 null 0 -85.96 0.952616 2:13.96;5:10.14 5:-4.91;2:-0.14 null null null NC(=O)NO VSNHCAURESNICA-UHFFFAOYSA-N HMDB15140 44423;44420;5816 InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4) C07044 HYDROXY-UREA cpd04339 MNXM56958 Hydroxyzine Hydroxyzine C21H27ClN2O2 374 ModelSEED 0 1 0 null 0 61.62 2.3497 26:15.31 26:-2.66;23:-5.07;17:7.82;2:2.09 null null null OCCOCC[NH+]1CCN(CC1)[CH](c1ccc(cc1)Cl)c1ccccc1 ZQDWXGKKHFNSQK-UHFFFAOYSA-O HMDB14697 5818 InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2/p+1 C07045 cpd04340 MNXM57246 Imipramine Imipramine C19H25N2 281 ModelSEED 1 1 0 null 0 108.04 3.04897 4:-0.19;19:9.2 null null null C[NH+](CCCN1c2ccccc2CCc2c1cccc2)C BCGWQEUPMDMJNV-UHFFFAOYSA-O HMDB01848 47499;47498;5881 InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3/p+1 C07049 CPD-11438 cpd04341 MNXM57307 Indinavir Indinavir C36H47N5O4 613 ModelSEED 0 1 0 null 0 49.47 3.19714 6:15.65;33:15.08;22:14.97;10:14.32 25:1.05;22:-2.82;32:7.32;44:3.09;33:-2.96;10:-3.01 null null null O[C@H](CN1CC[NH+](C[C@H]1C(=O)NC(C)(C)C)Cc1cccnc1)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1 CBVCZFGXHXORBI-PXQQMZJSSA-O HMDB14369 44032;44029;5898 InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/p+1/t28-,29+,31+,32-,33+/m1/s1 C07051 cpd04342 MNXM57684 Ipratropium Ipratropium C20H30NO3 332 ModelSEED 1 1 0 null 0 10000000 10000000 15:15.27 15:-2.68;12:-7.16 null null null OC[CH](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N@+]2(C)C(C)C OEXHQOGQTVQTAT-JRNQLAHRSA-N 5956 InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18+,19?,21+ C07052 cpd04343 MNXM57922 Isoetharine Isoetharine C13H22NO3 240 ModelSEED 1 1 0 null 0 -77 1.53016 12:8.47;14:12.44;6:14.1 9:9.96;6:-3.3;14:-6.29;12:-6.3 null null null CC[CH]([CH](c1ccc(c(c1)O)O)O)[NH2+]C(C)C HUYWAWARQUIQLE-UHFFFAOYSA-O HMDB14366 6005 InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3/p+1 C07053 cpd04344 MNXM4018 Isoniazid Isoniazid C6H7N3O 137 ModelSEED 0 1 0 null 0 16.05 1.59142 5:13.61 10:3.35;9:2.36;5:-0.78 null null null NNC(=O)c1ccncc1 QRXWMOHMRWLFEY-UHFFFAOYSA-N HMDB15086 6030 InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) C07054 ISONIAZIDE cpd04345 MNXM58137 Isopropamide Isopropamide C23H33N2O 353 ModelSEED 1 1 0 null 0 86.21 2.62803 26:16.31 26:-0.59 null null null CC([N+](C(C)C)(CCC(c1ccccc1)(c1ccccc1)C(=O)N)C)C JTPUMZTWMWIVPA-UHFFFAOYSA-O HMDB15562 6043 InChI=1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1 C07055 cpd04346 MNXM156922 isoprenaline isoprenaline C11H18NO3 212 ModelSEED 1 1 0 null 0 -78.43 1.47138 12:12.44;10:8.45;7:14.37 12:-6.29;11:9.74;7:-3.18;10:-6.3 null null null O[CH](c1ccc(c(c1)O)O)C[NH2+]C(C)C JWZZKOKVBUJMES-UHFFFAOYSA-O HMDB15197 64317 InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/p+1 C07056 cpd04347 MNXM156997 Ketorolac Ketorolac C15H12NO3 254 ModelSEED -1 1 0 null 0 -16.03 1.93936 13:3.84 12:-7.79 null null null [O-]C(=O)[CH]1CCn2c1ccc2C(=O)c1ccccc1 OZWKMVRBQXNZKK-UHFFFAOYSA-M HMDB14608 6129;76223;76229 InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/p-1 C07062 cpd04348 MNXM59601 Labetalol Labetalol C19H25N2O3 329 ModelSEED 1 1 0 null 0 -40.65 2.05598 18:14.12;17:8.05;15:15.4 9:9.8;18:-3.21;17:-6.24;15:-0.97 null null null O[CH](c1ccc(c(c1)C(=O)N)O)C[NH2+][CH](CCc1ccccc1)C SGUAFYQXFOLMHL-UHFFFAOYSA-O HMDB14736 6343 InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)/p+1 C07063 cpd04349 MNXM12073 Lactulose Lactulose C12H22O11 342 ModelSEED 0 1 0 null 0 -377.65 2.76924 22:13.67;15:14.65;8:13.19;18:12.57;12:10.75;21:14.27 15:-3.34;18:-3.74;21:-3.51;22:-3.49;10:-2.9;23:-2.9 null null null OC[C@H]1O[C@]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)(O)CO JCQLYHFGKNRPGE-FCVZTGTOSA-N HMDB00740;HMDB14719 6359;302765 InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1 C07064 CPD-3561 cpd04350 MNXM59703 3TC 3TC C8H11N3O3S 229 ModelSEED 0 1 0 null 0 -55.66 1.8962 14:14.51 15:-7.4;9:3.1;3:-4.51;14:-3.01 null null null Nc1ccn(c(=O)n1)[C@@H]1CS[C@@H](O1)CO JTEGQNOMFQHVDC-NKWVEPMBSA-N HMDB14847 63577;6366 InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1 C07065 cpd04351 MNXM59997 Levallorphan Levallorphan C19H25NO 283 ModelSEED 0 1 0 null 0 10000000 10000000 19:10.26 12:7.97;19:-5.45 null null null C=CC[NH+]1CC[C@@]23[C@H]([C@H]1Cc1c3cc(cc1)O)CCCC2 OZYUPQUCAUTOBP-QXAKKESOSA-O HMDB14647 6431 InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/p+1/t16-,18+,19+/m0/s1 C07069 CPD0-1413 cpd04352 MNXM724892 Levamisole Levamisole C11H12N2S 204 ModelSEED 0 1 0 null 0 79.97 2.00682 1:-8.77;3:6.98 null null null C1CN2C(=N[C@H](C2)c2ccccc2)S1 HLFSDGLLUJUHTE-SNVBAGLBSA-N HMDB14986 6432 InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 C07070 cpd04353 MNXM60367 Losartan Losartan C22H23ClN6O 422 ModelSEED 0 1 0 null 0 110.67 3.42222 12:14.25;26:5.04 27:-3.13;12:-3.13;29:-0.88;5:4.07 null null null CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)CO)Cl MDMTUGIZSFHDIC-UHFFFAOYSA-N HMDB14816 6541 InChI=1S/C22H22ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3/q-1 C07072 cpd04354 MNXM528020 Lovastatin Lovastatin C24H36O5 404 ModelSEED 0 1 0 null 0 -114.02 2.38198 29:15.06 28:-6.77;15:-7.38;29:-2.77 null null null CC[C@@H](C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)C PCZOHLXUXFIOCF-BXMDZJJMSA-N HMDB14372 40303;40299;6544 InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1 C07074 cpd04355 MNXM6187 Lindane Lindane C6H6Cl6 288 ModelSEED 0 1 0 null 0 -20.64 4.38202 null null null null JLYXXMFPNIAWKQ-CDRYSYESSA-N HMDB14575;HMDB59785 28428;22757;3071;32888;10567;24184;6473 InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6- C06988;C07075 GAMMA-HCH cpd04356 MNXM60305 Lomefloxacin Lomefloxacin C17H18F2N3O3 350 ModelSEED -1 1 0 null 0 -85.29 3.46637 20:5.64 23:8.7;3:-3.46 null null null CCn1cc(C(=O)[O-])c(=O)c2c1c(F)c(c(c2)F)N1CC[NH2+][CH](C1)C ZEKZLJVOYLTDKK-UHFFFAOYSA-N HMDB15113 116278;6517 InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25) C07078 cpd04357 MNXM4038 Loperamide Loperamide C29H33ClN2O2 476 ModelSEED 0 1 0 null 0 74.69 2.97777 33:13.94 15:-0.35;19:9.41;33:-3.26 null null null Clc1ccc(cc1)C1(O)CC[NH+](CC1)CCC(C(=O)N(C)C)(c1ccccc1)c1ccccc1 RDOIQAHITMMDAJ-UHFFFAOYSA-O HMDB04999 213155 6532;86969 InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3/p+1 C07080 cpd04358 MNXM2434 Styrene Styrene C8H8 104 ModelSEED 0 1 0 null 0 50.13 1.29683 null null null C=Cc1ccccc1 PPBRXRYQALVLMV-UHFFFAOYSA-N HMDB34240 27452;26796;9296 InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2 C07083 CPD-1092 cpd04359 MNXM30481 Styrene cis-glycol Styrene cis-glycol C8H10O2 138 ModelSEED 0 1 0 null 0 -26.21 1.41844 6:13.44;10:14.83 10:-3.27;6:-3.4 null null null C=CC1=CC=C[CH]([CH]1O)O VQKKVCTZENPFCZ-SFYZADRCSA-N 26797;51007 InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,7-10H,1H2/t7-,8+/m1/s1 C07084 cpd04360 MNXM6850 3-Vinylcatechol 3-Vinylcatechol C8H8O2 136 ModelSEED 0 1 0 null 0 -32.51 1.20755 6:8.73;10:12.43 6:-6.36;10:-6.3 null null null C=Cc1cccc(c1O)O PAPAWUGOOGNNAR-UHFFFAOYSA-N 27739;1672;20206 InChI=1S/C8H8O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,9-10H,1H2 C07085 cpd04362 MNXM30800 2-Hydroxy-6-oxoocta-2,4,7-trienoate 2-Hydroxy-6-oxoocta-2,4,7-trienoate C8H7O4 167 ModelSEED -1 1 0 null 0 -88.7 1.39433 5:11.82;7:3.73 5:-6.05;11:-5.1 null null null C=CC(=O)/C=C/CC(=O)C(=O)[O-] BJIODCHLKBGSCT-BZDQXIRASA-M 1141 InChI=1S/C8H8O4/c1-2-6(9)4-3-5-7(10)8(11)12/h2-5,10H,1H2,(H,11,12)/p-1/b4-3+,7-5- C07087 cpd04363 MNXM6521 4-CPA 4-CPA C8H6ClO3 185 ModelSEED -1 1 0 null 0 -78.44 1.03879 11:3.14 4:-6.58 null null null [O-]C(=O)COc1ccc(cc1)Cl SODPIMGUZLOIPE-UHFFFAOYSA-M 1808;28739;20341 InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)/p-1 C07088 CPD-11597 cpd04364 MNXM38063 5-Chloro-2-hydroxymuconic semialdehyde 5-Chloro-2-hydroxymuconic semialdehyde C6H4ClO4 175 ModelSEED -1 1 0 null 0 -113.3 1.22243 9:3.15;6:10.8 6:-6.49;11:-6.44 null null null O=C/C(=C\CC(=O)C(=O)[O-])/Cl BCEOKDQALORSLH-GRSRPBPQSA-M 28642;2042;20558 InChI=1S/C6H5ClO4/c7-4(3-8)1-2-5(9)6(10)11/h1-3,9H,(H,10,11)/p-1/b4-1+,5-2+ C07089 cpd04365 MNXM6408 Protoanemonin Protoanemonin C5H4O2 96 ModelSEED 0 1 0 null 0 -21.48 2.4234 7:-6.94 null null null C=C1C=CC(=O)O1 RNYZJZKPGHQTJR-UHFFFAOYSA-N HMDB60503 28906;20447;8585 InChI=1S/C5H4O2/c1-4-2-3-5(6)7-4/h2-3H,1H2 C07090 CPD-10640 cpd04366 MNXM11009 cis-Acetylacrylate cis-Acetylacrylate C5H5O3 113 ModelSEED -1 1 0 null 0 -92.65 0.721982 3:19.83;7:3.23 4:-6.92 null null null [O-]C(=O)/C=C\C(=O)C XGTKSWVCNVUVHG-IHWYPQMZSA-M HMDB60461 28993;10481;23305 InChI=1S/C5H6O3/c1-4(6)2-3-5(7)8/h2-3H,1H3,(H,7,8)/p-1/b3-2- C07091 cpd04367 MNXM4219 p-Dichlorobenzene p-Dichlorobenzene C6H4Cl2 146 ModelSEED 0 1 0 null 0 18.86 1.1945 null null null Clc1ccc(cc1)Cl OCJBOOLMMGQPQU-UHFFFAOYSA-N HMDB41971 28618;18930;536 InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H C07092 14-DICHLOROBENZENE cpd04368 MNXM36140 3,6-Dichloro-cis-1,2-dihydroxycyclohexa-3,5-diene 3,6-Dichloro-cis-1,2-dihydroxycyclohexa-3,5-diene C6H6Cl2O2 180 ModelSEED 0 1 0 null 0 -52.58 1.41619 6:13.93;4:12.6 6:-3.72;4:-3.72 null null null O[CH]1C(=CC=C([CH]1O)Cl)Cl NPONHQROCKGAME-OLQVQODUSA-N 28957;1414;19915 InChI=1S/C6H6Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,5-6,9-10H/t5-,6+ C07093 14-DICHLOROBENZENE-DIHYDRODIOL cpd04369 MNXM5500 3,6-Dichlorocatechol 3,6-Dichlorocatechol C6H4Cl2O2 178 ModelSEED 0 1 0 null 0 -60.1 1.55692 4:7.48;6:11.06 6:-6.59;4:-6.59 null null null Oc1c(Cl)ccc(c1O)Cl OLCABUKQCUOXNU-UHFFFAOYSA-M 28318;1415;19916;77767 InChI=1S/C6H4Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,9-10H/p-1 C07094 36-DICHLOROCATECHOL cpd04370 MNXM5442 2,5-Dichloro-cis,cis-muconate 2,5-Dichloro-cis,cis-muconate C6H2Cl2O4 208 ModelSEED -2 1 0 null 0 -131.88 1.42225 5:2.78;11:3.55 null null null Cl/C(=C/C=C(\C(=O)[O-])/Cl)/C(=O)[O-] HECLTTZJJYETPR-ZPUQHVIOSA-L 19375;28558;931 InChI=1S/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b3-1+,4-2+ C07095 25-DICHLORO-CISCIS-MUCONATE cpd04371 MNXM8046 2,6-Dichlorophenol 2,6-Dichlorophenol C6H3Cl2O 161 ModelSEED -1 1 0 null 0 -11.92 1.62723 4:6.48 4:-7.49 null null null Clc1cccc(c1[O-])Cl HOLHYSJJBXSLMV-UHFFFAOYSA-M 28457;19395;946 InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H/p-1 C07096 CPD-10865 cpd04372 MNXM2466 2,6-Dichlorohydroquinone 2,6-Dichlorohydroquinone C6H3Cl2O2 177 ModelSEED -1 1 0 null 0 -51.4 1.80242 4:6.99;10:10.42 4:-7.42;10:-5.97 null null null Oc1cc(Cl)c(c(c1)Cl)[O-] QQAHQUBHRBQWBL-UHFFFAOYSA-M 27633;19394;944 InChI=1S/C6H4Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H/p-1 C07097 26-DICHLORO-P-HYDROQUINONE cpd04373 MNXM4958 2,4,6-Trichlorophenol 2,4,6-Trichlorophenol C6H2Cl3O 195 ModelSEED -1 1 0 null 0 -17.28 2.03058 4:6.29 4:-7.5 null null null Clc1cc(Cl)c(c(c1)Cl)[O-] LINPIYWFGCPVIE-UHFFFAOYSA-M 28755;19334;898 InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H/p-1 C07098 TRICHLOROPHENOL cpd04374 MNXM5434 2,3,6-Trichlorohydroquinone 2,3,6-Trichlorohydroquinone C6H2Cl3O2 211 ModelSEED -1 1 0 null 0 -54.84 2.25546 6:6.73;11:9.49 6:-7.45;11:-6.23 null null null Clc1cc(O)c(c(c1[O-])Cl)Cl ZIIRLFNUZROIBX-UHFFFAOYSA-M 28263;19300;867 InChI=1S/C6H3Cl3O2/c7-2-1-3(10)4(8)5(9)6(2)11/h1,10-11H/p-1 C07099 236-TRICHLOROHYDROQUINONE cpd04375 MNXM6506 2,4,5-Trichlorophenoxyacetic acid 2,4,5-Trichlorophenoxyacetic acid C8H4Cl3O3 253 ModelSEED -1 1 0 null 0 -87.24 1.88789 13:2.56 4:-6.88 null null null [O-]C(=O)COc1cc(Cl)c(cc1Cl)Cl SMYMJHWAQXWPDB-UHFFFAOYSA-M 19331;27903;897 InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)/p-1 C07100 CPD-10896 cpd04376 MNXM97124 2,4,5-Trichlorophenol 2,4,5-Trichlorophenol C6H3Cl3O 196 ModelSEED 0 1 0 null 0 -24.06 1.84215 4:7.93 4:-6.26 null null null Clc1cc(Cl)c(cc1[O-])Cl LHJGJYXLEPZJPM-UHFFFAOYSA-M 28520;19330;49904;896 InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H/p-1 C07101 CPD-10895 cpd04377 MNXM5011 5-Chloro-1,2,4-trihydroxybenzene 5-Chloro-1,2,4-trihydroxybenzene C6H5ClO3 160 ModelSEED 0 1 0 null 0 -94.22 1.40326 6:13.71;9:10.1;4:8.14 6:-6.26;4:-6.35;9:-6.21 null null null Oc1cc(Cl)c(cc1O)O RSJCPOVKDYSWAP-UHFFFAOYSA-N 27954;2041;20557 InChI=1S/C6H5ClO3/c7-3-1-5(9)6(10)2-4(3)8/h1-2,8-10H C07102 CPD-10898 cpd04378 MNXM114185 Hydroxybenzoquinone Hydroxybenzoquinone C6H3O3 123 ModelSEED -1 1 0 null 0 -62.12 1.74319 4:4.93;5:19.75 4:-7.2;9:-9.04 null null null O=C1C=CC(=O)C(=C1)O GPLIMIJPIZGPIF-UHFFFAOYSA-M 18400;1112;14419;19592;58474 InChI=1S/C6H4O3/c7-4-1-2-5(8)6(9)3-4/h1-3,9H/p-1 C07103 HYDROXYBENZOQUINONE cpd04379 MNXM60391 Loxapine Loxapine C18H18ClN3O 327 ModelSEED 0 1 0 null 0 88.41 3.38467 20:7.18;5:2.37 null null null Clc1ccc2c(c1)C(=Nc1c(O2)cccc1)N1CC[NH+](CC1)C XJGVXQDUIWGIRW-UHFFFAOYSA-O HMDB14552 50841;50839;6548 InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3/p+1 C07104 cpd04380 MNXM157652 Mafenide Mafenide C7H11N2O2S 187 ModelSEED 1 1 0 null 0 10000000 10000000 7:9.9 12:9.16 null null null [NH3+]Cc1ccc(cc1)S(=O)(=O)N TYMRLRRVMHJFTF-UHFFFAOYSA-O 6633 InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)/p+1 C07106 cpd04381 MNXM61158 Maprotiline Maprotiline C20H24N 278 ModelSEED 1 1 0 null 0 10000000 10000000 20:10.54 null null null C[NH2+]CCCC12CC[CH](c3c1cccc3)c1c2cccc1 QSLMDECMDJKHMQ-UHFFFAOYSA-O HMDB15069 6690 InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3/p+1 C07107 cpd04382 MNXM2035 Tamoxifen Tamoxifen C26H30NO 372 ModelSEED 1 1 0 null 0 99.97 3.07121 25:8.76;17:-8.69 null null null CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCC[NH+](C)C)/c1ccccc1 NKANXQFJJICGDU-QPLCGJKRSA-O HMDB14813 159154 41774;41767;9396 InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/p+1/b26-25- C07108 CPD-4541 cpd04383 MNXM2120 Ethylenzene Ethylenzene C8H10 106 ModelSEED 0 1 0 null 0 33.25 1.17042 null null null CCc1ccccc1 YNQLUTRBYVCPMQ-UHFFFAOYSA-N HMDB59905 16101;14229;23999;45136;4898 InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3 C07111 ETHYLBENZENE cpd04384 MNXM4946 1-Phenylethanol 1-Phenylethanol C8H10O 122 ModelSEED 0 1 0 null 0 -8.47 0.80823 8:14.76 8:-2.9 null null null C[CH](c1ccccc1)O WAPNOHKVXSQRPX-UHFFFAOYSA-N HMDB32619 669 InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3 C07112 cpd04385 MNXM1719 Acetophenone Acetophenone C8H8O 120 ModelSEED 0 1 0 null 0 -2 0.839017 7:16.1 8:-7.39 null null null CC(=O)c1ccccc1 KWOLFJPFCHCOCG-UHFFFAOYSA-N HMDB33910 27632;22186;2403;40490 InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3 C07113 PHENYL cpd04386 MNXM3171 Benzoyl acetate Benzoyl acetate C9H7O3 163 ModelSEED -1 1 0 null 0 -79.83 0.843859 11:3.87;5:16.3 6:-7.61 null null null O=C(c1ccccc1)CC(=O)[O-] HXUIDZOMTRMIOE-UHFFFAOYSA-M 22731;28759;3036 InChI=1S/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/p-1 C07114 BENZOYL-ACETATE cpd04387 MNXM724939 Chlormethine Chlormethine C5H11Cl2N 155 ModelSEED 0 1 0 null 0 3.83 1.53632 1:6.08 null null null ClCCN(CCCl)C HAWPXGHAZFHHAD-UHFFFAOYSA-N HMDB15025 28925;25557;6708 InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3 C07115 cpd04388 MNXM61264 Meclozine Meclozine C25H27ClN2 390 ModelSEED 0 1 0 null 0 151.43 2.92864 17:8.16;14:2.23 null null null Clc1ccc(cc1)[CH](c1ccccc1)N1CC[NH+](CC1)Cc1cccc(c1)C OCJYIGYOJCODJL-UHFFFAOYSA-O HMDB14875 6709 InChI=1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3/p+1 C07116 cpd04389 MNXM106500 Meclofenamate Meclofenamate C14H10Cl2NO2 294 ModelSEED -1 1 0 null 0 -21.28 2.30481 2:17.05;18:3.79 2:-5.13 null null null [O-]C(=O)c1ccccc1Nc1c(Cl)ccc(c1Cl)C SBDNJUWAMKYJOX-UHFFFAOYSA-M HMDB15074 6710;76230 InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)/p-1 C07117 cpd04390 MNXM3920 Benzoyl acetyl-CoA Benzoyl acetyl-CoA C30H39N7O18P3S 910 ModelSEED -3 1 0 null 0 -778.91 3.66324 50:11.28;26:2.01;23:1.46;30:2.62;22:6.72 9:-3.48;17:3.94;8:-9.18 null null null O=C(NCCSC(=O)CC(=O)c1ccccc1)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O NHDPIYICCBKNNJ-FUEUKBNZSA-J 27388;22732;3037 InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,19,23-25,29,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t19-,23-,24-,25+,29-/m1/s1 C07118 CPD-514 cpd04391 MNXM61289 Medroxyprogesterone Medroxyprogesterone C22H32O3 344 ModelSEED 0 1 0 null 0 -56.7 6.83071 4:12.84;10:17.6 25:-4.91;4:-3.74;11:-7.96 null null null O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C FRQMUZJSZHZSGN-HBNHAYAOSA-N HMDB01939 6715 InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1 C07119 cpd04392 MNXM61307 Megestrol Megestrol C22H30O3 342 ModelSEED 0 1 0 null 0 -49.38 6.81051 19:12.84;21:19.92;22:17.6 25:-4.86;19:-3.74;23:-7.96 null null null O=C1CC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C)C JBVNBBXAMBZTMQ-CEGNMAFCSA-N HMDB14495 6722 InChI=1S/C21H28O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4-5,12,16-18,24H,6-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 C07120 cpd04393 MNXM35134 2-Hydroxy-6-oxo-octa-2,4-dienoate 2-Hydroxy-6-oxo-octa-2,4-dienoate C8H9O4 169 ModelSEED -1 1 0 null 0 -108.85 1.08095 5:11.88;7:3.8 5:-6.03;11:-5.39 null null null CCC(=O)/C=C\CC(=O)C(=O)[O-] UYUFTVIQTSWWST-QVXLNCAUSA-M 1139;19622 InChI=1S/C8H10O4/c1-2-6(9)4-3-5-7(10)8(11)12/h3-5,10H,2H2,1H3,(H,11,12)/p-1/b4-3-,7-5+ C07123 cpd04394 MNXM83322 Tamsulosin Tamsulosin C20H29N2O5S 409 ModelSEED 1 1 0 null 0 10000000 10000000 25:9.13 20:-6.46;4:9.77;21:-7.06;7:-9.43 null null null CCOc1ccccc1OCC[NH2+][C@@H](Cc1ccc(c(c1)S(=O)(=O)N)OC)C DRHKJLXJIQTDTD-OAHLLOKOSA-O HMDB14844 9398 InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/p+1/t15-/m1/s1 C07124 cpd04395 MNXM3658 Menadiol Menadiol C11H10O2 174 ModelSEED 0 1 0 null 0 -41.199 2.21326 8:11.4;11:9.53 11:-6;8:-5.99 null null null Oc1cc(C)c(c2c1cccc2)O ZJTLZYDQJHKRMQ-UHFFFAOYSA-N 6746 InChI=1S/C11H10O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,12-13H,1H3 C07126 MENADIOL cpd04396 MNXM83619 Terazosin Terazosin C19H26N5O4 388 ModelSEED 1 1 0 null 0 7.63 3.21607 12:-7.34;5:7.62;26:-3.05;21:-3.98;8:1.47 null null null COc1cc2[nH+]c(nc(c2cc1OC)N)N1CCN(CC1)C(=O)[CH]1CCCO1 VCKUSRYTPJJLNI-UHFFFAOYSA-O HMDB15293 9445 InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)/p+1 C07127 cpd04397 MNXM61411 Pethidine Pethidine C15H21NO2 247 ModelSEED 0 1 0 null 0 -7.39 1.53903 10:8.16;16:-7.27 null null null CCOC(=O)C1(CC[NH+](CC1)C)c1ccccc1 XADCESSVHJOZHK-UHFFFAOYSA-O HMDB14597 6754 InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3/p+1 C07128 cpd04398 MNXM83630 Terbutaline Terbutaline C12H20NO3 226 ModelSEED 1 1 0 null 0 -80.04 1.49764 11:8.55;6:14.37;12:10.86 9:9.75;6:-3.2;11:-6.03;12:-6.03 null null null O[CH](c1cc(O)cc(c1)O)C[NH2+]C(C)(C)C XWTYSIMOBUGWOL-UHFFFAOYSA-O HMDB15009 9449 InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3/p+1 C07129 cpd04399 MNXM2291 Theophylline Theophylline C7H8N4O2 180 ModelSEED 0 1 0 null 0 -3.19 2.53769 4:9.32 6:1.64;5:-4.68 null null null Cn1c(=O)n(C)c2c(c1=O)[nH]cn2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N HMDB01889 28177;26940;45950;9523 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) C07130 CPD-12479 cpd04400 MNXM144795 Thiethylperazine Thiethylperazine C22H29N3S2 399 ModelSEED 0 1 0 null 0 156.23 3.54971 24:8.4;21:2.81;2:-6.37 null null null CCSc1ccc2c(c1)N(CCCN1CC[NH+](CC1)C)c1c(S2)cccc1 XCTYLCDETUVOIP-UHFFFAOYSA-O HMDB14516 9544 InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3/p+1 C07132 cpd04401 MNXM161626 Ticarcillin Ticarcillin C15H14N2O6S2 382 ModelSEED -2 1 0 null 0 -162.3 2.41173 11:2.61;20:3.75;13:14.59 13:-4.91;3:-6.1;24:-7.95 null null null O=C([C@@H](c1cscc1)C(=O)[O-])N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C OHKOGUYZJXTSFX-KZFFXBSXSA-L HMDB15545 51811;9587 InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-2/t7-,8-,9+,12-/m1/s1 C07139 cpd04402 MNXM87213 Ticlopidine Ticlopidine C14H14ClNS 263 ModelSEED 0 1 0 null 0 108.59 2.44179 8:9.12;17:-7.96 null null null Clc1ccccc1C[NH+]1CCc2c(C1)ccs2 PHWBOXQYWZNQIN-UHFFFAOYSA-O HMDB14353 9588 InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2/p+1 C07140 cpd04403 MNXM161644 Timolol Timolol C13H25N4O3S 317 ModelSEED 1 1 0 null 0 -25.53 2.42054 18:14.37 12:-2.93;16:9.76;18:-3.07;3:-9.88;5:-0.32 null null null O[C@@H](C[NH2+]C(C)(C)C)COc1nsnc1N1CCOCC1 BLJRIMJGRPQVNF-UHFFFAOYSA-O HMDB14517 39465;106362;9599;108311;108531 InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/p+1 C07141 cpd04404 MNXM87354 Tocainide Tocainide C11H17N2O 193 ModelSEED 1 1 0 null 0 -8.68 1.28479 2:12.8 14:7.53;2:-0.5 null null null C[CH](C(=O)Nc1c(C)cccc1C)[NH3+] BUJAGSGYPOAWEI-UHFFFAOYSA-O HMDB15189 9611;106722 InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)/p+1 C07142 cpd04405 MNXM61499 Mesoridazine Mesoridazine C21H26N2OS2 386 ModelSEED 0 1 0 null 0 10000000 10000000 24:19.36 2:-6.18;25:-8.14;19:8.19 null null null C[NH+]1CCCC[CH]1CCN1c2ccccc2Sc2c1cc(cc2)S(=O)C SLVMESMUVMCQIY-UHFFFAOYSA-O HMDB15068 6780;248004 InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/p+1 C07143 cpd04406 MNXM724949 Orciprenaline Orciprenaline C11H18NO3 212 ModelSEED 1 1 0 null 0 -78.43 1.47138 11:10.85;10:8.54;8:14.38 12:9.67;8:-3.2;11:-6.03;10:-6.03 null null null O[CH](c1cc(O)cc(c1)O)C[NH2+]C(C)C LMOINURANNBYCM-UHFFFAOYSA-O HMDB14954 6792;82719;83329 InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3/p+1 C07144 cpd04407 MNXM61570 Metaraminol Metaraminol C9H14NO2 168 ModelSEED 1 1 0 null 0 -49.12 0.960176 10:9.03;8:14.01 12:9.68;8:-3.3;10:-5.97 null null null Oc1cccc(c1)[C@H]([C@@H]([NH3+])C)O WXFIGDLSSYIKKV-RCOVLWMOSA-O HMDB14748 6794 InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/p+1/t6-,9-/m0/s1 C07146 cpd04408 MNXM87393 Tolazoline Tolazoline C10H13N2 161 ModelSEED 1 1 0 null 0 61.83 1.5328 9:10.25 null null null c1ccc(cc1)CC1=[NH+]CCN1 JIVZKJJQOZQXQB-UHFFFAOYSA-O HMDB14935 28502;27018;9614 InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)/p+1 C07147 cpd04409 MNXM5310 Tolbutamide Tolbutamide C12H17N2O3S 269 ModelSEED -1 1 0 null 0 10000000 10000000 12:18.11;5:4.33 12:-0.62;5:-5.07 null null null CCCCNC(=O)[N-]S(=O)(=O)c1ccc(cc1)C JLRGJRBPOGGCBT-UHFFFAOYSA-M HMDB15256 211855 27999;27019;9616 InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)/p-1 C07148 tolbutamide cpd04410 MNXM161694 Tolmetin Tolmetin C15H14NO3 256 ModelSEED -1 1 0 null 0 -26.19 1.55178 17:3.96 6:-7.78 null null null [O-]C(=O)Cc1ccc(n1C)C(=O)c1ccc(cc1)C UPSPUYADGBWSHF-UHFFFAOYSA-M HMDB14643 71941;9618;72213 InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)/p-1 C07149 cpd04411 MNXM724952 Metformin Metformin C4H13N5 131 ModelSEED 2 1 0 null 0 15.84 3.06895 4:12.33;3:-5.22;9:10.27;8:-8.6 null null null NC(=[N+](C)C)NC(=[NH2+])N XZWYZXLIPXDOLR-UHFFFAOYSA-P HMDB01921 6801;90688 InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)/p+2 C07151 cpd04412 MNXM149702 Tramadol Tramadol C16H26NO2 264 ModelSEED 1 1 0 null 0 -0.18 1.89198 5:13.75 14:9.23;16:-6.32;5:-3.35 null null null COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1C[NH+](C)C TVYLLZQTGLZFBW-ZBFHGGJFSA-O HMDB14339 75725;75737 InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/p+1/t14-,16+/m1/s1 C07153 cpd04413 MNXM87641 Tranylcypromine Tranylcypromine C9H12N 134 ModelSEED 1 1 0 null 0 52.61 1.82256 7:9.62 null null null [NH3+][C@@H]1C[CH]1c1ccccc1 HMDB14890 9652;39677;46075 C07155 cpd04414 MNXM87653 Trazodone Trazodone C19H22ClN5O 371 ModelSEED 0 1 0 null 0 122.72 3.15673 19:-2.54;7:-7.44;5:-4.03;14:7.09 null null null Clc1cccc(c1)N1CC[NH+](CC1)CCCn1nc2n(c1=O)cccc2 PHLBKPHSAVXXEF-UHFFFAOYSA-O HMDB14794 9654 InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2/p+1 C07156 cpd04415 MNXM170057 2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetate 2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetate C10H13O3 181 ModelSEED -1 1 0 null 0 -91.91 0.84248 12:4.57 9:-4.84 null null null [O-]C(=O)C[CH]1C(=O)C=C(C1(C)C)C UJJNLVMCZZZXFW-UHFFFAOYSA-M 19733;28045;1244;37436 InChI=1S/C10H14O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4,7H,5H2,1-3H3,(H,12,13)/p-1 C07159 cpd04416 MNXM30541 2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetyl-CoA 2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetyl-CoA C31H45N7O18P3S 928 ModelSEED -3 1 0 null 0 -790.99 3.78733 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=C(NCCSC(=O)C[C@H]1C(=O)C=C(C1(C)C)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O QRPFCCJPSQOMPY-WNZSEHGDSA-J 64784;64895;64900;64903 InChI=1S/C31H48N7O18P3S/c1-16-10-18(39)17(31(16,4)5)11-21(41)60-9-8-33-20(40)6-7-34-28(44)25(43)30(2,3)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17,19,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t17-,19+,23+,24+,25-,29+/m0/s1 C07160 CPD-867 cpd04417 MNXM93583 Methadone Methadone C21H28NO 310 ModelSEED 1 1 0 null 0 51.14 2.03537 22:18.78 18:9.22;21:-7.77 null null null CCC(=O)C(c1ccccc1)(c1ccccc1)C[CH]([NH+](C)C)C USSIQXCVUWKGNF-UHFFFAOYSA-O HMDB14477 6807 InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/p+1 C07163 cpd04418 MNXM95287 Methamphetamine Methamphetamine C10H16N 150 ModelSEED 1 1 0 null 0 36.95 1.22095 8:10.21 null null null C[C@@H](Cc1ccccc1)[NH2+]C MYWUZJCMWCOHBA-VIFPVBQESA-O HMDB15517 132297;6809 InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/p+1/t9-/m0/s1 C07164 cpd04419 MNXM87877 Triclofos Triclofos C2H3Cl3O4P 227 ModelSEED -1 1 0 null 0 -261.91 0.945746 6:6.76;5:1.77 null null null ClC(COP(=O)([O-])[O-])(Cl)Cl YYQRGCZGSFRBAM-UHFFFAOYSA-L 9695 InChI=1S/C2H4Cl3O4P/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8)/p-2 C07165 cpd04420 MNXM34325 Trientine Trientine C6H20N4 148 ModelSEED 2 1 0 null 0 18.22 1.22151 4:4.05;10:9.16;9:9.77;3:6.8 null null null [NH3+]CCNCCNCC[NH3+] VILCJCGEZXAXTO-UHFFFAOYSA-P 39501;39496;9705 InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2/p+2 C07166 cpd04421 MNXM113682 Trifluoperazine Trifluoperazine C21H24F3N3S 407 ModelSEED 0 1 0 null 0 10000000 10000000 23:8.39;18:2.8;2:-6.56 null null null C[NH+]1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F ZEWQUBUPAILYHI-UHFFFAOYSA-O HMDB14969 45951;45949;9709 InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3/p+1 C07168 CPD-7051 cpd04422 MNXM87975 Trihexyphenidyl Trihexyphenidyl C20H31NO 301 ModelSEED 0 1 0 null 0 59.2 2.69552 22:13.78 16:9.32;22:-3.33 null null null OC(c1ccccc1)(C1CCCCC1)CC[NH+]1CCCCC1 HWHLPVGTWGOCJO-UHFFFAOYSA-O HMDB14520 9720 InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2/p+1 C07171 cpd04423 MNXM725818 Alimemazine Alimemazine C18H23N2S 299 ModelSEED 1 1 0 null 0 102.21 3.09756 19:9.42;2:-5.29 null null null C[NH+](C[CH](CN1c2ccccc2Sc2c1cccc2)C)C ZZHLYYDVIOPZBE-UHFFFAOYSA-O HMDB15376 9725 InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3/p+1 C07172 cpd04424 MNXM722216 Trimethaphan Trimethaphan C22H25N2OS 365 ModelSEED 1 1 0 null 0 10000000 10000000 4:-6.88;5:-2.57 null null null O=C1N(Cc2ccccc2)[CH]2[CH](N1Cc1ccccc1)C[S+]1[CH]2CCC1 CHQOEHPMXSHGCL-UHFFFAOYSA-N HMDB15248 9728 InChI=1S/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1 C07174 cpd04425 MNXM61637 Methdilazine Methdilazine C18H20N2S 296 ModelSEED 0 1 0 null 0 123.79 3.13404 18:8.21;7:-5.34 null null null C[NH+]1CC[CH](C1)CN1c2ccccc2Sc2c1cccc2 HTMIBDQKFHUPSX-UHFFFAOYSA-O HMDB15038 6823 InChI=1S/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3/p+1 C07175 cpd04426 MNXM157859 Methicillin Methicillin C17H19N2O6S 379 ModelSEED -1 1 0 null 0 -139.74 2.27406 11:2.46;13:13.4 13:-4.7;25:-7.05;23:-6.45;3:-5.88 null null null COc1cccc(c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C)OC RJQXTJLFIWVMTO-TYNCELHUSA-M HMDB15541 52064;6827 InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/p-1/t11-,12+,15-/m1/s1 C07177 CPD-9220 cpd04427 MNXM88036 Trimethobenzamide Trimethobenzamide C21H29N2O5 389 ModelSEED 1 1 0 null 0 -53.16 3.02123 7:14.36 25:8.77;11:-7.09;13:-8.21;22:-8.86;10:-6.3;7:-0.32 null null null COc1cc(cc(c1OC)OC)C(=O)NCc1ccc(cc1)OCC[NH+](C)C FEZBIKUBAYAZIU-UHFFFAOYSA-O HMDB14800 27796;27123;9730 InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)/p+1 C07178 cpd04428 MNXM88105 Tripelennamine Tripelennamine C16H22N3 256 ModelSEED 1 1 0 null 0 116.82 2.30959 17:8.76;7:5.32 null null null C[NH+](CCN(c1ccccn1)Cc1ccccc1)C UFLGIAIHIAPJJC-UHFFFAOYSA-O HMDB14930 9741 InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3/p+1 C07180 cpd04429 MNXM56680 Trometamol Trometamol C4H12NO3 122 ModelSEED 1 1 0 null 0 -118.77 0.582652 6:14.24;8:15.33;7:14.79 5:8.95;8:-2.92;6:-2.92;7:-2.92 null null null OCC(CO)(CO)[NH3+] LENZDBCJOHFCAS-UHFFFAOYSA-O 46097;37213;46096;9754 InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1 C07182 TRIS cpd04430 MNXM725843 BW 256U87 BW 256U87 C13H20N6O4 324 ModelSEED 0 1 0 null 0 -44.42 2.59559 10:10.16 21:7.48;5:2.91;19:-7.49;10:-4.25;12:-4.1;4:-1.08 null null null CC([C@@H](C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O)[NH3+])C.[Cl-] ZCDDBUOENGJMLV-QRPNPIFTSA-N 9919 InChI=1S/C13H20N6O4.ClH/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20;/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20);1H/t8-;/m0./s1 C07184 cpd04431 MNXM725845 Venlafaxine Venlafaxine C17H28NO2 278 ModelSEED 1 1 0 null 0 3.24 2.02618 5:14.45 12:8.91;19:-6.41;5:-3.04 null null null COc1ccc(cc1)[CH](C1(O)CCCCC1)C[NH+](C)C PNVNVHUZROJLTJ-UHFFFAOYSA-O HMDB05016;HMDB61166 9943 InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/p+1 C07187 cpd04432 MNXM95993 Verapamil Verapamil C27H39N2O4 455 ModelSEED 1 1 0 null 0 -1.77 5.77843 15:9.68;29:-7.92;28:-7.36;16:-6.08;14:-6.64 null null null COc1ccc(cc1OC)CC[NH+](CCCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N)C SGTNSNPWRIOYBX-UHFFFAOYSA-O HMDB01850;HMDB14799 77733;9948 InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/p+1 C07188 cpd04433 MNXM9838 2-Hydroxyacetophenone 2-Hydroxyacetophenone C8H8O2 136 ModelSEED 0 1 0 null 0 -38.23 0.845963 9:13.94 6:-7.92;9:-3.26 null null null OCC(=O)c1ccccc1 ZWVHTXAYIKBMEE-UHFFFAOYSA-N 28341;1144;19625 InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2 C07189 cpd04434 MNXM95210 Levomepromazine Levomepromazine C19H25N2OS 329 ModelSEED 1 1 0 null 0 77.38 3.10484 22:-8.59;19:9.42;8:-5.92 null null null COc1ccc2c(c1)N(C[C@@H](C[NH+](C)C)C)c1c(S2)cccc1 VRQVVMDWGGWHTJ-AWEZNQCLSA-O InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/p+1/t14-/m0/s1 cpd04435 MNXM152093 Methyldopa Methyldopa C10H13NO4 211 ModelSEED 0 1 0 null 0 -131.62 1.13395 14:8.67;15:12.5;6:1.73 15:-6.29;5:9.76;14:-6.3 null null null [O-]C(=O)[C@](Cc1ccc(c(c1)O)O)([NH3+])C CJCSPKMFHVPWAR-JTQLQIEISA-N HMDB11754 61058 InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 C07194 cpd04436 MNXM145295 Vidarabine Vidarabine C10H13N5O4 267 ModelSEED 0 1 0 null 0 -45.35 3.04224 18:14.16;19:14.95;14:12.87 9:-3.4;18:-3.51;7:-4.77;14:-3.66;15:3.92;19:-2.9 null null null OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1cnc2c1ncnc2N.O ZTHWFVSEMLMLKT-CAMOTBBTSA-N 9978 InChI=1S/C10H13N5O4.H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);1H2/t4-,6-,7+,10-;/m1./s1 C07195 cpd04437 MNXM157928 Methylphenidate Methylphenidate C14H19NO2 233 ModelSEED 0 1 0 null 0 -18.53 1.45646 8:9.09;10:-7.6 null null null COC(=O)[CH](c1ccccc1)[CH]1CCCC[NH2+]1 DUGOZIWVEXMGBE-UHFFFAOYSA-O HMDB14566 51856;6887;84276 InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/p+1 C07196 cpd04438 MNXM61934 Methyltestosterone Methyltestosterone C20H30O2 302 ModelSEED 0 1 0 null 0 -26.31 6.8856 20:-0.53;22:-4.82 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C GCKMFJBGXUYNAG-HLXURNFRSA-N HMDB15655 27436;25344;6892 InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 C07198 cpd04439 MNXM61945 Methysergide Methysergide C21H27N3O2 353 ModelSEED 0 1 0 null 0 10000000 10000000 20:15.7;26:15.18 3:-6.98;20:-0.64;26:-2.72;15:7.85 null null null CC[C@H](NC(=O)[C@H]1C[NH+](C)[C@H]2C(=C1)c1cccc3c1c(C2)cn3C)CO KPJZHOPZRAFDTN-NQUBZZJWSA-O HMDB14392 584020;6893;92629 InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/p+1/t14-,15?,19-/m1/s1 C07199 cpd04440 MNXM5987 Vinblastine Vinblastine C46H59N4O9 811 ModelSEED 1 1 0 null 0 10000000 10000000 6:16.32;24:14.49;42:11.34 18:8.34;24:-3.02;52:-7.12;34:-0.24;42:-4.4;32:5.59 null null null COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@]1(C[C@@H]2C[N@H+](CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CC[NH+]1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1 JXLYSJRDGCGARV-XQKSVPLYSA-P HMDB14710 27375;27287;46447;9983 InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/p+2/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1 C07201 CPD-7858 cpd04441 MNXM724972 Metoprolol Metoprolol C15H26NO3 268 ModelSEED 1 1 0 null 0 -42.64 1.59064 12:14.37 14:9.67;12:-3.07;15:-2.65;4:-6.73 null null null COCCc1ccc(cc1)OC[CH](C[NH2+]C(C)C)O IUBSYMUCCVWXPE-UHFFFAOYSA-O HMDB01932 6904 InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3/p+1 C07202 cpd04442 MNXM13261 Vincristine Vincristine C46H57N4O10 825 ModelSEED 1 1 0 null 0 10000000 10000000 38:16.32;57:14.49;18:11.33 51:8.34;57:-3.02;9:-2.19;30:-6.62;18:-4.4;7:5.44 null null null O=CN1c2cc(OC)c(cc2[C@]23[C@@H]1[C@@](O)(C(=O)OC)[C@H](OC(=O)C)[C@]1([C@@H]3[NH+](CC2)CC=C1)CC)[C@]1(C[C@@H]2C[N@H+](CCc3c1[nH]c1c3cccc1)C[C@](C2)(O)CC)C(=O)OC OGWKCGZFUXNPDA-XQKSVPLYSA-P HMDB14681 28445;27289;9987 InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/p+2/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1 C07204 cpd04443 MNXM61991 Metyrapone Metyrapone C14H14N2O 226 ModelSEED 0 1 0 null 0 65.39 2.83077 14:4.87;10:-9.68;2:3.73 null null null O=C(C(c1cccnc1)(C)C)c1cccnc1 FJLBFSROUSIWMA-UHFFFAOYSA-N HMDB15146 44241;44238;6911 InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3 C07205 CPD-7023 cpd04444 MNXM89309 Zafirlukast Zafirlukast C31H32N3O6S 574 ModelSEED -1 1 0 null 0 10000000 10000000 13:12.08;28:4.29 18:-6.17;2:-6.86;13:-1.08 null null null COc1cc(ccc1Cc1cn(c2c1cc(cc2)NC(=O)OC1CCCC1)C)C(=O)[N-]S(=O)(=O)c1ccccc1C GOJSEVVBJXEYSR-UHFFFAOYSA-M HMDB14689 10100 InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H2,32,33,35,36)/p-1 C07206 cpd04445 MNXM13275 Zalcitabine Zalcitabine C9H13N3O3 211 ModelSEED 0 1 0 null 0 -53.2 1.81113 13:14.82 14:-8.32;13:-2.88;9:3.28;4:-4.07 null null null Nc1ccn(c(=O)n1)[C@H]1CC[C@H](O1)CO WREGKURFCTUGRC-POYBYMJQSA-N HMDB15078 10101 InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 C07207 cpd04446 MNXM3300 m-xyl m-Xylene C8H10 106 ModelSEED 0 1 0 null 0 30 1.22892 null null null Cc1cccc(c1)C IVSZLXZYQVIEFR-UHFFFAOYSA-N HMDB59810 28488;10590;25100 InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3 C07208 m_xyl META-XYLENE cpd04447 MNXM4040 3mbzald m-Tolualdehyde C8H8O 120 ModelSEED 0 1 0 null 0 -1.98 0.900487 7:-7.11 null null null O=Cc1cccc(c1)C OVWYEQOVUDKZNU-UHFFFAOYSA-N HMDB29637 28476;1592;20122 InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3 C07209 3mbzald CPD-8774 cpd04448 MNXM89353 AZT AZT C10H14N5O4 268 ModelSEED 1 1 0 null 0 10000000 10000000 9:9.36;16:14.77 9:-5.74;4:-3.66;2:-6.64;16:-2.9 null null null OC[C@H]1O[C@H](C[C@@H]1N=[N+]=[N-])n1cc(C)c(=O)[nH]c1=O HBOMLICNUCNMMY-XLPZGREQSA-N HMDB14638 10110;619601 InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 C07210 CPD-15110 cpd04449 MNXM4661 m-tol m-toluate C8H7O2 135 ModelSEED -1 1 0 null 0 -54.68 0.892358 7:4.08 null null null Cc1cccc(c1)C(=O)[O-] GPSDUZXPYCFOSQ-UHFFFAOYSA-M HMDB62810 10589;28795;20204;20205 InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)/p-1 C07211 m_tol CPD-8775 cpd04450 MNXM6363 o-Xylene o-Xylene C8H10 106 ModelSEED 0 1 0 null 0 30 1.22892 null null null Cc1ccccc1C CTQNGGLPUBDAKN-UHFFFAOYSA-N HMDB59851 28063;10611;25623;44697 InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3 C07212 CPD-1421 cpd04451 MNXM5475 2-Methylbenzyl alcohol 2-Methylbenzyl alcohol C8H10O 122 ModelSEED 0 1 0 null 0 -9.91 0.866006 8:14.99 8:-2.8 null null null OCc1ccccc1C XPNGNIFUDRPBFJ-UHFFFAOYSA-N 27724;1198;19690 InChI=1S/C8H10O/c1-7-4-2-3-5-8(7)6-9/h2-5,9H,6H2,1H3 C07213 cpd04452 MNXM6361 o-Tolualdehyde o-Tolualdehyde C8H8O 120 ModelSEED 0 1 0 null 0 -1.98 0.900487 8:-7.12 null null null O=Cc1ccccc1C BTFQKIATRPGRBS-UHFFFAOYSA-N HMDB29636 27434;1197;19689 InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3 C07214 cpd04453 MNXM6362 o-Toluate o-Toluate C8H7O2 135 ModelSEED -1 1 0 null 0 -54.68 0.892358 8:3.96 null null null [O-]C(=O)c1ccccc1C ZWLPBLYKEWSWPD-UHFFFAOYSA-M HMDB02340 28872;19781;36632;10610;19782 InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)/p-1 C07215 CPD-10574 cpd04454 MNXM3486 3mbzalc 3-methylbenzylalcohol C8H10O 122 ModelSEED 0 1 0 null 0 -9.91 0.866006 7:15.01 7:-2.8 null null null OCc1cccc(c1)C JJCKHVUTVOPLBV-UHFFFAOYSA-N 27995;1593;20123 InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3 C07216 3mbzalc 3-METHYLBENZYL-ALCOHOL cpd04455 MNXM89439 311C90 311C90 C16H22N3O2 288 ModelSEED 1 1 0 null 0 1.63 2.35608 5:17.15;17:13.5 13:9.55;3:-4.45;17:-4.18 null null null O=C1OC[C@@H](N1)Cc1ccc2c(c1)c(CC[NH+](C)C)c[nH]2 ULSDMUVEXKOYBU-ZDUSSCGKSA-O HMDB14460 10124 InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/p+1/t13-/m0/s1 C07218 cpd04456 MNXM89440 Zolpidem Zolpidem C19H21N3O 307 ModelSEED 0 1 0 null 0 92.19 2.66612 6:4.68;14:-0.29 null null null Cc1ccc(cc1)c1nc2n(c1CC(=O)N(C)C)cc(cc2)C ZAFYATHCZYHLPB-UHFFFAOYSA-N HMDB05023 10125 InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3 C07219 cpd04457 MNXM62001 Mexiletine Mexiletine C11H18NO 180 ModelSEED 1 1 0 null 0 1.94 1.1858 13:9.52;4:-7.99 null null null C[CH](COc1c(C)cccc1C)[NH3+] VLPIATFUUWWMKC-UHFFFAOYSA-O HMDB14523 6916;115958 InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/p+1 C07220 cpd04458 MNXM157963 Mezlin Mezlin C21H24N5O8S2 538 ModelSEED -1 1 0 null 0 10000000 10000000 11:2.99;24:13.6;13:14.32 13:-4.98;24:-4.49;3:-6.36;26:-5.76 null null null O=C([C@@H](c1ccccc1)NC(=O)N1CCN(C1=O)S(=O)(=O)C)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C YPBATNHYBCGSSN-VWPFQQQWSA-M HMDB15083 52066;6919 InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/p-1/t12-,13-,14+,17-/m1/s1 C07221 cpd04459 MNXM62092 Mibefradil Mibefradil C29H39FN3O3 496 ModelSEED 1 1 0 null 0 -18.79 3.47801 29:12.54 30:5.85;15:9.82;17:-7.83;22:-2.99 null null null COCC(=O)O[C@]1(CC[NH+](CCCc2nc3c([nH]2)cccc3)C)CCc2c([C@@H]1C(C)C)ccc(c2)F HBNPJJILLOYFJU-VMPREFPWSA-O 6920 InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/p+1/t28-,29-/m0/s1 C07222 cpd04460 MNXM62171 Milrinone Milrinone C12H9N3O 211 ModelSEED 0 1 0 null 0 47.76 5.49219 8:7.74 14:4.82;8:-2.1 null null null N#Cc1cc(c2ccncc2)c([nH]c1=O)C PZRHRDRVRGEVNW-UHFFFAOYSA-N HMDB14380 50693;44019;6938 InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16) C07224 cpd04461 MNXM128081 Minocycline Minocycline C23H26N3O7 456 ModelSEED -1 1 0 null 0 -128.75 4.87399 15:4.02;12:3.22;24:18.5;31:12.2;7:12.8 29:6.52;24:-0.84;7:-4.22;15:-7.24;9:7.7;31:-4.06 null null null NC(=O)C1=C([O-])[C@@H]([NH+](C)C)[C@H]2[C@](C1=O)(O)C(=O)[CH]1[C@H](C2)Cc2c(C1=O)c(O)ccc2N(C)C DYKFCLLONBREIL-KVUCHLLUSA-N HMDB15152 50694;44053;6939;71337;77906 InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 C07225 mincyc CPD-19259 cpd04462 MNXM108441 LY 139481 LY 139481 C28H27NO4S 473 ModelSEED 0 1 0 null 0 28.23 3.15118 34:9.55;17:8.89 34:-5.52;5:-7.7;17:-5.91;27:-9.37;21:7.95;18:-8.78 null null null Oc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)OCC[NH+]1CCCCC1)c1ccc(cc1)O GZUITABIAKMVPG-UHFFFAOYSA-O HMDB14624 8772;45355;90191 InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2/p+1 C07228 CPD-4523 cpd04463 MNXM62296 Molindone Molindone C16H24N2O2 276 ModelSEED 0 1 0 null 0 34.74 2.78498 5:15.34;9:18.9 20:-6.99;10:-8.42;15:5.95 null null null CCc1c(C)[nH]c2c1C(=O)[CH](CC2)CN1CCOCC1 KLPWJLBORRMFGK-UHFFFAOYSA-N HMDB15555 6965 InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3 C07230 cpd04464 MNXM158154 Latamoxef Latamoxef C20H18N6O9S 518 ModelSEED -2 1 0 null 0 -196.45 3.10185 36:9.5;19:3.01;12:3.73;5:13.33 23:-4.69;5:-6.28;36:-5.96;16:-3.67;25:-1.38 null null null CO[C@@]1(NC(=O)[CH](c2ccc(cc2)O)C(=O)[O-])C(=O)N2[C@@H]1OCC(=C2C(=O)[O-])CSc1nnnn1C JWCSIUVGFCSJCK-CAVRMKNVSA-L HMDB15574 599928;214506;44113;7006 InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/p-2/t12?,18-,20+/m1/s1 C07231 cpd04465 MNXM80947 Rifabutin Rifabutin C46H62N4O11 846 ModelSEED 0 1 0 null 0 -175.38 5.62072 17:12.63;3:14.95;32:8.66;14:14.29 32:-4.77;50:-2.86;42:7.89;39:-3.9;3:-2.98;14:-2.99 null null null CO[C@H]1/C=C/O[C@@]2(C)OC3=C(C)C(=O)c4c(=C3C2=O)c2=NC3(Nc2c(c4O)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@H]1C)OC(=O)C)C)O)C)O)C)/C)CC[NH+](CC3)CC(C)C ATEBXHFBFRCZMA-VXTBVIBXSA-N HMDB14753 45367;45364;8857 InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1 C07235 cpd04466 MNXM80970 Rimantadine Rimantadine C12H22N 180 ModelSEED 1 1 0 null 0 10000000 10000000 7:10.14 null null null C[CH](C12C[CH]3C[CH](C2)C[CH](C1)C3)[NH3+] UBCHPRBFMUDMNC-RMPHRYRLSA-O HMDB14621 49886;8864;94440 InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3/p+1/t8-,9-,10+,11-,12-/m1/s1 C07236 cpd04467 MNXM80999 Ritodrine Ritodrine C17H22NO3 288 ModelSEED 1 1 0 null 0 -41.56 1.98677 21:10.48;13:9.15;6:14 6:-3.28;9:9.81;13:-5.96;21:-5.45 null null null Oc1ccc(cc1)CC[NH2+][C@H]([C@@H](c1ccc(cc1)O)O)C IOVGROKTTNBUGK-SJCJKPOMSA-O HMDB15005 8872 InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/p+1/t12-,17-/m0/s1 C07239 cpd04468 MNXM160865 Ritonavir Ritonavir C37H48N6O5S2 720 ModelSEED 0 1 0 null 0 -25.01 3.92464 11:14.96;18:14.49;4:14.88;17:14.04 42:2.85;18:0.06;11:-2.97;44:2.21;4:0.17;30:-1.25 null null null O=C(N[C@H]([C@H](C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)N(Cc1csc(n1)C(C)C)C)O)Cc1ccccc1)OCc1cncs1 NCDNCNXCDXHOMX-XGKFQTDJSA-N HMDB14646 45409;8873 InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1 C07240 cpd04469 MNXM34718 Salmeterol Salmeterol C25H38NO4 416 ModelSEED 1 1 0 null 0 -49.99 2.26071 8:14.18;12:8.87;13:15.1 13:-2.95;20:-2.75;12:-6.05;11:9.85;8:-3.18 null null null OCc1cc(ccc1O)[CH](C[NH2+]CCCCCCOCCCCc1ccccc1)O GIIZNNXWQWCKIB-UHFFFAOYSA-O HMDB15073 64064;9011 InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2/p+1 C07241 cpd04470 MNXM725419 Selegiline Selegiline C13H18N 188 ModelSEED 1 1 0 null 0 150.42 5.47017 8:7.47 null null null C[C@@H]([NH+](CC#C)C)Cc1ccccc1 MEZLKOACVSPNER-UHFFFAOYSA-O HMDB15171 50217;50350;51099;9086 InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/p+1 C07245 cpd04471 MNXM161036 Sertraline Sertraline C17H18Cl2N 306 ModelSEED 1 1 0 null 0 74.4 2.33134 13:9.85 null null null C[NH2+][C@H]1CC[C@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl VGKDLMBJGBXTGI-SJCJKPOMSA-O HMDB05010 64214;9123 InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/p+1/t12-,17-/m0/s1 C07246 cpd04472 MNXM82042 Sibutramine Sibutramine C17H27ClN 280 ModelSEED 1 1 0 null 0 55.63 1.81064 9:9.77 null null null CC(C[CH](C1(CCC1)c1ccc(cc1)Cl)[NH+](C)C)C UNAANXDKBXWMLN-UHFFFAOYSA-O HMDB15237 9137 InChI=1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3/p+1 C07247 cpd04473 MNXM158647 Nafcillin Nafcillin C21H21N2O5S 413 ModelSEED -1 1 0 null 0 -103.479 2.84401 13:14.52;11:2.81 13:-4.56;3:-5.99;27:-6.73 null null null CCOc1ccc2c(c1C(=O)N[C@@H]1C(=O)N3[C@@H]1SC([C@@H]3C(=O)[O-])(C)C)cccc2 GPXLMGHLHQJAGZ-JTDSTZFVSA-M HMDB14745 51918;7447;44256 InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/p-1/t15-,16+,19-/m1/s1 C07250 cpd04474 MNXM64126 Nalbuphine Nalbuphine C21H27NO4 357 ModelSEED 0 1 0 null 0 10000000 10000000 20:10.2;18:14.41;21:13.61 16:9.11;21:-3.37;20:-5.08;18:-3.1;10:-7.3 null null null O[C@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2[NH+](CC3)CC2CCC2)ccc1O)O NETZHAKZCGBWSS-CEDHKZHLSA-O HMDB14982 7454 InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/p+1/t15-,16+,19-,20-,21+/m0/s1 C07251 cpd04475 MNXM64134 Naloxone Naloxone C19H21NO4 327 ModelSEED 0 1 0 null 0 10000000 10000000 17:16.26;21:13.69;20:10.06 10:-7.33;20:-5.08;18:-8.47;16:7.14;21:-3.38 null null null C=CC[NH+]1CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@H]2C(=O)CC4)c(cc1)O)O UZHSEJADLWPNLE-GRGSLBFTSA-O HMDB15314 7459;90756 InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/p+1/t14-,17+,18+,19-/m1/s1 C07252 cpd04476 MNXM64136 Naltrexone Naltrexone C20H23NO4 341 ModelSEED 0 1 0 null 0 10000000 10000000 20:13.69;19:10.07;17:16.24 16:8.22;10:-7.33;19:-5.08;25:-8.47;20:-3.38 null null null O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2[NH+](CC3)CC2CC2)ccc1O)O DQCKKXVULJGBQN-XFWGSAIBSA-O HMDB14842 134688;7465 InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/p+1/t15-,18+,19+,20-/m1/s1 C07253 cpd04477 MNXM19822 Nandrolone Nandrolone C18H26O2 274 ModelSEED 0 1 0 null 0 -14.85 4.88794 14:19.38 20:-4.73;14:-0.88 null null null O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C NPAGDVCDWIYMMC-IZPLOLCNSA-N HMDB02725 7466 InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 C07254 cpd04478 MNXM158688 Nedocromil Nedocromil C19H15NO7 369 ModelSEED -2 1 0 null 0 -173.36 3.26436 14:17.01;23:15.07;21:3.11;26:2.25 4:-4.16;24:-8.67 null null null CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C(=O)[O-])C(=O)[O-] RQTOOFIXOKYGAN-UHFFFAOYSA-L HMDB14854 51029;7492 InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)/p-2 C07255 cpd04479 MNXM64310 Nefazodone Nefazodone C25H32ClN5O2 469 ModelSEED 0 1 0 null 0 99 3.35321 12:-6.49;5:-7.81;26:-2.51;18:7.09;7:-3.55 null null null CCc1nn(c(=O)n1CCOc1ccccc1)CCC[NH+]1CCN(CC1)c1cccc(c1)Cl VRBKIVRKKCLPHA-UHFFFAOYSA-O HMDB15280 7494 InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3/p+1 C07256 cpd04480 MNXM158691 Nelfinavir Nelfinavir C32H45N3O4S 567 ModelSEED 0 1 0 null 0 -15.8 3.26436 1:9.29;6:15.05;28:15.11;25:14.37 1:-5.98;10:7.13;6:-0.12;25:-3.08;28:-1.18 null null null O[C@@H]([C@@H](NC(=O)c1cccc(c1C)O)CSc1ccccc1)C[NH+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C QAGYKUNXZHXKMR-HKWSIXNMSA-O HMDB14365 7496;78767 InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/p+1/t22-,23+,26-,27-,29+/m0/s1 C07257 cpd04481 MNXM64431 Neostigmine Neostigmine C12H19N2O2 223 ModelSEED 1 1 0 null 0 11.57 2.51698 10:-3.12 null null null O=C(N(C)C)Oc1cccc(c1)[N+](C)(C)C ALWKGYPQUAPLQC-UHFFFAOYSA-N HMDB15472 7514 InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1 C07258 cpd04482 MNXM82073 Sildenafil Sildenafil C22H30N6O4S 474 ModelSEED 0 1 0 null 0 10000000 10000000 6:10.62 22:1.53;6:-5.11;5:-3.2;31:6.89;8:-7.78 null null null CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)C)C BNRNXUUZRGQAQC-UHFFFAOYSA-N HMDB05039 9139;46436;600437 InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) C07259 cpd04483 MNXM681416 Simethicone Simethicone C8H24O2Si3 236 ModelSEED 0 1 0 null 0 10000000 10000000 4:-3.34;1:-1.28 null null null C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)C CXQXSVUQTKDNFP-UHFFFAOYSA-N 9147 InChI=1S/C8H24O2Si3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1-8H3 C07261 cpd04484 MNXM64533 Nevirapine Nevirapine C15H14N4O 266 ModelSEED 0 1 0 null 0 129.52 4.51792 5:15.22 15:5.31;8:3.21;5:-0.65 null null null Cc1ccnc2c1[nH]c(=O)c1c(n2C2CC2)nccc1 NQDJXKOVJZTUJA-UHFFFAOYSA-N HMDB14383 44659;63613;7546 InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20) C07263 cpd04485 MNXM725060 Nicardipine Nicardipine C26H30N3O6 480 ModelSEED 1 1 0 null 0 10000000 10000000 27:8.18;13:4.42 null null null COC(=O)C1=C(C)NC(=C([CH]1c1cccc(c1)N(=O)=O)C(=O)OCC[NH+](Cc1ccccc1)C)C ZBBHBTPTTSWHBA-UHFFFAOYSA-O HMDB14760 7550 InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3/p+1 C07264 cpd04486 MNXM12466 Nifedipine Nifedipine C17H18N2O6 346 ModelSEED 0 1 0 null 0 10000000 10000000 14:4.33 null null null COC(=O)C1=C(C)NC(=C([CH]1c1ccccc1N(=O)=O)C(=O)OC)C HYIMSNHJOBLJNT-UHFFFAOYSA-N HMDB15247 7565 InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 C07266 nifedipine cpd04487 MNXM725063 Nimodipine Nimodipine C21H26N2O7 418 ModelSEED 0 1 0 null 0 10000000 10000000 13:4.41;29:-2.74 null null null COCCOC(=O)C1=C(C)NC(=C([CH]1c1cccc(c1)N(=O)=O)C(=O)OC(C)C)C UIAGMCDKSXEBJQ-UHFFFAOYSA-N HMDB14537 7575 InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3 C07267 cpd04488 MNXM64782 Nitroprusside Nitroprusside C5FeN6O 216 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N[Fe-2](C#N)(C#N)(C#N)(C#N)C#N ASPOIVQEUUCDQT-UHFFFAOYSA-N HMDB14470 7596 InChI=1S/5CN.Fe.NO/c5*1-2;;1-2/q;;;;;2*-1 C07269 cpd04489 MNXM64807 Nizatidine Nizatidine C12H21N5O2S2 331 ModelSEED 0 1 0 null 0 10000000 10000000 17:3.04;14:-6.68;7:6.83;2:-1.14 null null null CN/C(=C\N(=O)=O)/NCCSCc1csc(n1)CN(C)C SGXXNSQHWDMGGP-IZZDOVSWSA-N HMDB14723 7601 InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+ C07270 cpd04490 MNXM114280 Limonene oxide Limonene oxide C10H16O 152 ModelSEED 0 1 0 null 0 6.16 3.7324 3:-3.26 null null null CC(=C)[C@@H]1CCC2([CH](C1)O2)C CCEFMUBVSUDRLG-UHFFFAOYSA-N HMDB35158 16431;14508;35672;18577;6465 InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3 C07271 4R-Limonene-1-2-epoxides;Limonene-1-2-epoxides cpd04491 MNXM4663 Maleimide Maleimide C4H3NO2 97 ModelSEED 0 1 0 null 0 -54.5 1.14847 2:9.74 2:-5.83 null null null O=C1C=CC(=O)N1 PEEHTFAAVSWFBL-UHFFFAOYSA-N 16072;14560;6654 InChI=1S/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7) C07272 MALEIMIDE cpd04492 MNXM82892 Butanimide Butanimide C4H5NO2 99 ModelSEED 0 1 0 null 0 -61.96 0.994595 2:9.6 2:-6.16 null null null O=C1CCC(=O)N1 KZNICNPSHKQLFF-UHFFFAOYSA-N 9307 InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7) C07273 SUCCIMIDE cpd04493 MNXM64969 Nortriptyline Nortriptyline C19H22N 264 ModelSEED 1 1 0 null 0 113.68 3.69091 19:10.47 null null null C[NH2+]CC/C=C/1\c2ccccc2CCc2c1cccc2 PHVGLTMQBUFIQQ-UHFFFAOYSA-O HMDB14680 7640 InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3/p+1 C07274 cpd04494 MNXM76926 Glutarimide Glutarimide C5H7NO2 113 ModelSEED 0 1 0 null 0 -58.78 1.13766 1:11.51 1:-6.16 null null null O=C1CCCC(=O)N1 KNCYXPMJDCCGSJ-UHFFFAOYSA-N 5435 InChI=1S/C5H7NO2/c7-4-2-1-3-5(8)6-4/h1-3H2,(H,6,7,8) C07275 GLUTARIMIDE cpd04495 MNXM1862 Limonene-1,2-diol Limonene-1,2-diol C10H18O2 170 ModelSEED 0 1 0 null 0 -41.34 1.12947 5:15.15;12:13.83 5:-3.15;12:-3.2 null null null CC(=C)[C@@H]1CC[C@]([C@H](C1)O)(C)O WKZWTZTZWGWEGE-UHFFFAOYSA-N 17219;14507;6464;18515 InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3 C07276;C18020 CPD-8222;Limonene-1-2-diols cpd04496 MNXM3984 dTDP-D-fucose dTDP-D-fucose C16H24N2O15P2 546 ModelSEED -2 1 0 null 0 -686.89 2.92935 20:2.48;13:14.24;9:9.36;24:1.68;30:12.65;35:13.51 9:-5.74;3:-3.68;35:-3.47;30:-3.74;33:-3.51;13:-3.14 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O ZOSQFDVXNQFKBY-FQLHZTMTSA-L 17510;10521;14085;23550;58172;73933;73950 InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1 C07277 DTDP-D-FUCOSE cpd04497 MNXM5638 beta-D-Galactopyranosyl-(1->3)-N-acetyl-D-galactosamine beta-D-Galactopyranosyl-(1->3)-N-acetyl-D-galactosamine C14H25NO11 383 ModelSEED 0 1 0 null 0 -371.11 3.05383 11:11.87;25:13.73;26:14.81;9:13.25;20:12.65;24:14.4 20:-3.74;24:-3.51;25:-3.49;9:-3.49;21:-2.9;26:-2.9 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)NC(=O)C HMQPEDMEOBLSQB-UITYFYQISA-N 546807;10382;22773;22782;27716;62468 InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13?,14+/m1/s1 C07278 CPD-16184 cpd04498 MNXM34881 2-Aminoethylarsonate 2-Aminoethylarsonate C2H8AsNO3 169 ModelSEED 0 1 0 null 0 10000000 10000000 5:8.28;4:3.85 7:9.6 null null null [O-][As](=O)(CC[NH3+])O BWJNQNUSFBJWOA-UHFFFAOYSA-N 1018 InChI=1S/C2H8AsNO3/c4-2-1-3(5,6)7/h1-2,4H2,(H2,5,6,7) C07279 cpd04499 MNXM80855 Rhodanine Rhodanine C3H3NOS2 133 ModelSEED 0 1 0 null 0 10000000 10000000 3:12.51;2:9.34 2:-5.61 null null null O=C1CSC(=S)N1 KIWUVOGUEXMXSV-UHFFFAOYSA-N 8830 InChI=1S/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6) C07280 cpd04500 MNXM42470 Arabino-galactose Arabino-galactose C11H20O10 312 ModelSEED 0 1 0 null 0 -338.54 2.83666 20:14.7;21:14.06;16:13.19;9:13.63;14:11.58;7:12.61 9:-3.74;16:-3.74;20:-3.51;7:-3.5;21:-3.37;18:-2.9 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@H]1O)O[C@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O CKIPPJHUIHDREQ-TUJAQXOJSA-N 2795 InChI=1S/C11H20O10/c12-1-4-6(15)9(8(17)10(18)20-4)21-11-7(16)5(14)3(13)2-19-11/h3-18H,1-2H2/t3-,4+,5-,6-,7+,8+,9-,10?,11+/m0/s1 C07285 cpd04501 MNXM2867 Sulcatone Sulcatone C8H14O 126 ModelSEED 0 1 0 null 0 -7.61 0.619649 8:19.6 9:-7.28 null null null CC(=O)CCC=C(C)C UHEPJGULSIKKTP-UHFFFAOYSA-N HMDB35915 16310;15134;26818;9324 InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3 C07287 CPD-7969 cpd04502 MNXM4110 Sulcatol Sulcatol C8H16O 128 ModelSEED 0 1 0 null 0 -15.63 0.625179 9:17.8 9:-1.57 null null null C[CH](CCC=C(C)C)O OHEFFKYYKJVVOX-UHFFFAOYSA-N HMDB30030 15833;15133;26817;9323 InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3 C07288 CPD-8169 cpd04503 MNXM3242 Crepenynate Crepenynate C18H29O2 277 ModelSEED -1 1 0 null 0 41.49 4.7852 12:4.99 null null null CCCCCC#CC/C=C\CCCCCCCC(=O)[O-] SAOSKFBYQJLQOS-KTKRTIGZSA-M 14030;16423;23407;3912;3913 InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b10-9- C07289 CREPENYNATE cpd04504 MNXM6135 7-O-Methylluteone 7-O-Methylluteone C21H20O6 368 ModelSEED 0 1 0 null 0 -108.03 2.73547 21:8.15;27:10.32;10:9.62 21:-6.17;27:-6.04;10:-3.88;8:-8.01;15:-6.47 null null null COc1cc2occ(c(=O)c2c(c1CC=C(C)C)O)c1ccc(cc1O)O AZPLXDBZIQMMMT-UHFFFAOYSA-M 27430;12249;20781;2280;77801 InChI=1S/C21H20O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-10,22-24H,6H2,1-3H3/p-1 C07290 7-O-METHYLLUTEONE cpd04505 MNXM2131 Methylarsonate Methylarsonate CH4AsO3 139 ModelSEED -1 1 0 null 0 10000000 10000000 3:4.2;4:8.58 null null null [O-][As](=O)(O)C QYPPRTNMGCREIM-UHFFFAOYSA-M HMDB12258;HMDB11682 5696214 16005;14596;25277;29852;25221;6865;33409 InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)/p-1 C07294 METHYLARSONATE cpd04506 MNXM2132 Methylarsonite Methylarsonite CH5AsO2 124 ModelSEED 0 1 0 null 0 10000000 10000000 4:14.75;3:8.65 4:-5.45;3:-5.45 null null null C[As](O)O OXBIRPQQKCQWGV-UHFFFAOYSA-N HMDB12259 5696224;6806829 14597;17826;25278;6866;90096 InChI=1S/CH5AsO2/c1-2(3)4/h3-4H,1H3 C07295 METHYLARSONITE cpd04507 MNXM4355 4,8,12-Trimethyltridecanoyl-CoA 4,8,12-Trimethyltridecanoyl-CoA C37H63N7O17P3S 1002 ModelSEED -3 1 0 null 0 -768.58 3.79439 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null C[CH](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)CCC[CH](CCCC(C)C)C ZYUOZFCHODHLHG-LEJRVOBCSA-J HMDB60167 390002 15495;11928;1757;20281;57351 InChI=1S/C37H66N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h21-26,30-32,36,47-48H,7-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/t24?,25?,26-,30-,31-,32+,36-/m1/s1 C07296 4812-TRIMETHYLTRIDECANOYL-COA cpd04508 MNXM4346 3-Oxopristanoyl-CoA 3-Oxopristanoyl-CoA C40H67N7O18P3S 1058 ModelSEED -3 1 0 null 0 -795.55 3.8716 26:2.01;22:1.46;30:2.62;50:12.43;21:6.72 9:-3.48;17:3.94;8:-9.18 null null null C[CH](CCC(=O)[CH](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C)CCC[CH](CCCC(C)C)C NQFYRDGBRBDQQG-SVFBWJQPSA-J HMDB60181 389996 15371;10739;1650;20179;57291 InChI=1S/C40H70N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-27,29,32-34,38,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/p-4/t25?,26?,27?,29-,32-,33-,34+,38-/m1/s1 C07297 3-OXOPRISTANOYL-COA cpd04509 MNXM4205 (R)-Mandelamide (R)-Mandelamide C8H9NO2 151 ModelSEED 0 1 0 null 0 -45.48 0.951009 9:16.44;6:12.52 9:-0.89;6:-3.88 null null null O[C@H](c1ccccc1)C(=O)N MAGPZHKLEZXLNU-SSDOTTSWSA-N 17352;11003;18687;343 InChI=1S/C8H9NO2/c9-8(11)7(10)6-4-2-1-3-5-6/h1-5,7,10H,(H2,9,11)/t7-/m1/s1 C07301 R-MANDELAMIDE cpd04510 MNXM36491 3-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)propionyl-CoA 3-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)propionyl-CoA C31H43N7O20P3S 958 ModelSEED -3 1 0 null 0 -849.69 3.75268 60:9.8;26:2.01;23:1.46;30:2.62;22:6.72 60:-5.11;9:-3.48;17:3.94;8:-9.18 null null null COc1ccc(cc1O)[CH](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O QSLKARMQBYYEDQ-SOHGBHMBSA-J 15482;11809;1520;20039 InChI=1S/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-17(39)16-4-5-19(53-3)18(40)10-16)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,17,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-4/t17?,20-,24-,25-,26+,30-/m1/s1 C07302 cpd04511 MNXM2077 4-HYDROXY-ETCETERA-HYDROXYPROPIONYL-COA 4-Hydroxy-3-methoxyphenyl-beta-hydroxypropionyl-CoA C31H43N7O20P3S 958 ModelSEED -3 1 0 null 0 -849.69 3.75268 61:9.91;26:2.01;23:1.46;30:2.62;22:6.72 9:-3.48;17:3.94;8:-9.18;61:-5.1 null null null COc1cc(ccc1O)[CH](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O SDNPOBCYTJKZSD-XWQDBIPASA-J 17068;11996;1844;20381;58004 InChI=1S/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-18(40)16-4-5-17(39)19(10-16)53-3)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,18,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-4/t18?,20-,24-,25-,26+,30-/m1/s1 C07303 CPD-11881 cpd04512 MNXM3253 Deacetylisoipecoside Deacetylisoipecoside C25H33NO11 523 ModelSEED 0 1 0 null 0 -289.43 3.30093 11:12.33;12:8.44;37:15.2;35:14.6;32:12.89;36:13.58 32:-3.74;35:-3.51;36:-3.49;27:-4.1;37:-2.9;3:9.48 null null null C=C[C@H]1[C@@H](OC=C([C@H]1C[C@@H]1[NH2+]CCc2c1cc(O)c(c2)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O MTAVTRZTGFLKSC-ONGZBVEHSA-O 17286;14102;23566;4338;58091 InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1 C07304 DEACETYLISOIPECOSIDE cpd04513 MNXM65370 Octreotide Octreotide C49H68N10O10S2 1020 ModelSEED 2 1 0 null 0 -176.16 5.64325 30:15.12;38:14.82;43:14.28;17:14.56;10:13.89;23:15.57 10:-4.64;43:-3.71;53:7.01;30:-4.45;65:10.21;38:-4.54 null null null [NH3+]CCCC[CH]1NC(=O)[CH](NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](CSSC[CH](NC(=O)[CH](NC1=O)[CH](O)C)C(=O)N[CH]([CH](O)C)CO)NC(=O)[CH](Cc1ccccc1)[NH3+])Cc1c[nH]c2c1cccc2 DEQANNDTNATYII-FLDZURHUSA-P HMDB14262 7726 InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/p+2/t28-,29-,34-,36+,37+,38-,39?,40+,41+,42+/m1/s1 C07306 cpd04514 MNXM3968 Deacetylipecoside Deacetylipecoside C25H33NO11 523 ModelSEED 0 1 0 null 0 -289.43 3.30093 11:12.33;12:8.44;37:15.2;35:14.6;32:12.89;36:13.58 32:-3.74;35:-3.51;36:-3.49;27:-4.1;37:-2.9;3:9.48 null null null C=C[C@H]1[C@@H](OC=C([C@H]1C[C@H]1[NH2+]CCc2c1cc(O)c(c2)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O MTAVTRZTGFLKSC-MDXCLUIBSA-O 18106;14101;23565;4337;58379 InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16-,19-,20-,21+,22-,24+,25+/m1/s1 C07307 DEACETYLIPECOSIDE cpd04515 MNXM161248 Sotalol Sotalol C12H21N2O3S 273 ModelSEED 1 1 0 null 0 10000000 10000000 6:14.14;12:10.07 9:9.43;6:-3.16 null null null O[CH](c1ccc(cc1)NS(=O)(=O)C)C[NH2+]C(C)C ZBMZVLHSJCTVON-UHFFFAOYSA-O HMDB14632 63622;9206;63647 InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3/p+1 C07309 cpd04516 MNXM82629 Spironolactone Spironolactone C24H32O4S 416 ModelSEED 0 1 0 null 0 -89.78 9.77843 27:-6.09;29:-4.88;14:-7.1 null null null CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@]3([C@]1(CC2)C)CCC(=O)O3)C LXMSZDCAJNLERA-ZHYRCANASA-N HMDB14565 9241;45692 InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1 C07310 cpd04517 MNXM82703 Stanozolol Stanozolol C21H32N2O 328 ModelSEED 0 1 0 null 0 33.04 7.39076 23:15.5 22:-0.53;24:3.12 null null null C[C@]12Cc3c[nH]nc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C LKAJKIOFIWVMDJ-IYRCEVNGSA-N HMDB03116;HMDB15663 9249 InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1 C07311 cpd04518 MNXM82711 d4T d4T C10H12N2O4 224 ModelSEED 0 1 0 null 0 -95.44 1.86713 15:14.81;9:9.35 3:-3.84;9:-5.75;15:-2.88;2:-6.84 null null null Cc1cn([C@@H]2O[C@@H](C=C2)CO)c(=O)[nH]c1=O XNKLLVCARDGLGL-JGVFFNPUSA-N HMDB14787 63581;9253 InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1 C07312 cpd04519 MNXM82835 Zanosar Zanosar C8H15N3O7 265 ModelSEED 0 1 0 null 0 10000000 10000000 17:15.09;6:14.49;8:11.93;11:13.78;4:13.13 7:-4.02;11:-3.49;17:-2.9;4:-4.57;6:-3.38;8:-4.13 null null null OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)N(N=O)C ZSJLQEPLLKMAKR-GKHCUFPYSA-N HMDB14572 9288 InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1 C07313 cpd04520 MNXM21917 Sulfamethoxazole Sulfamethoxazole C10H10N3O3S 252 ModelSEED -1 1 0 null 0 10000000 10000000 5:6.16 14:1.97;13:0.24 null null null Nc1ccc(cc1)S(=O)(=O)[N-]c1noc(c1)C XTOMFSYHZUMKTG-UHFFFAOYSA-N HMDB15150 9332;102247 InChI=1S/C10H10N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3/q-1 C07315 cpd04521 MNXM82994 Sulfasalazine Sulfasalazine C18H12N4O5S 396 ModelSEED -2 1 0 null 0 10000000 10000000 5:6.77;27:3.15;26:11.78 13:4.02;17:-0.25;26:-6.82;14:-4.28 null null null [O-]C(=O)c1cc(/N=N/c2ccc(cc2)S(=O)(=O)[N-]c2ccccn2)ccc1O UABZGIZRSKANIE-UHFFFAOYSA-L HMDB14933 45504;9334;101223;94500 InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11H,(H3,19,20,22,23,24,25)/p-2 C07316 cpd04522 MNXM83023 Sulfinpyrazone Sulfinpyrazone C23H20N2O3S 404 ModelSEED 0 1 0 null 0 10000000 10000000 1:3.41;21:16.36 3:-6.33;4:-7.91;29:-6.92 null null null O=S(c1ccccc1)CCc1c(O)n(n(c1=O)c1ccccc1)c1ccccc1 BYXQDMQAQPVJPJ-UHFFFAOYSA-N HMDB15269 9342 InChI=1S/C23H19N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15H,16-17H2/q-1 C07317 cpd04523 MNXM83028 Sulfisoxazole Sulfisoxazole C11H12N3O3S 266 ModelSEED -1 1 0 null 0 10000000 10000000 5:5.8 14:1.41;12:2.17 null null null Nc1ccc(cc1)S(=O)(=O)[N-]c1onc(c1C)C HUWBYKYDMRKSDC-UHFFFAOYSA-N HMDB14408 102484;9343 InChI=1S/C11H12N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3/q-1 C07318 cpd04524 MNXM161367 Sumatriptan Sumatriptan C14H22N3O2S 296 ModelSEED 1 1 0 null 0 10000000 10000000 5:17.14;17:11.37 13:9.54;3:-4.53 null null null CNS(=O)(=O)Cc1ccc2c(c1)c(c[nH]2)CC[NH+](C)C KQKPFRSPSRPDEB-UHFFFAOYSA-O HMDB05037 10650;64364 InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3/p+1 C07319 cpd04525 MNXM83152 Suprofen Suprofen C14H11O3S 259 ModelSEED -1 1 0 null 0 -43.7 1.59435 18:3.46 10:-9.67;6:-7.81 null null null [O-]C(=O)[CH](c1ccc(cc1)C(=O)c1cccs1)C MDKGKXOCJGEUJW-UHFFFAOYSA-M HMDB15008 9362;193117 InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)/p-1 C07320 cpd04526 MNXM65403 Ofloxacin Ofloxacin C18H19FN3O4 360 ModelSEED -1 1 0 null 0 10000000 10000000 24:5.45 25:6.2;6:-7.87;4:-6.28 null null null CN1CCN(CC1)c1c(F)cc2c3c1OC[CH](n3cc(c2=O)C(=O)[O-])C GSDSWSVVBLHKDQ-UHFFFAOYSA-M HMDB15296 7731;100146 InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/p-1 C07321 cpd04527 MNXM65451 Olanzapine Olanzapine C17H20N4S 312 ModelSEED 0 1 0 null 0 151.97 3.14103 2:14.17 19:7.24;12:-9.66;6:4.01;2:-6.09 null null null C[NH+]1CCN(CC1)C1=Nc2ccccc2Nc2c1cc(s2)C KVWDHTXUZHCGIO-UHFFFAOYSA-O HMDB05012 7735 InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3/p+1 C07322 cpd04528 MNXM158993 Olsalazine Olsalazine C14H8N2O6 300 ModelSEED -2 1 0 null 0 -148.82 6.67371 20:12.08;21:3.53;12:2.93;11:11.48 3:-0.02;11:-6.82;20:-6.82;6:-3.52 null null null [O-]C(=O)c1cc(/N=N/c2ccc(c(c2)C(=O)[O-])O)ccc1O QQBDLJCYGRGAKP-FOCLMDBBSA-L HMDB15380 63719;7770 InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)/p-2/b16-15+ C07323 cpd04529 MNXM151408 Omeprazole Omeprazole C17H19N3O3S 345 ModelSEED 0 1 0 null 0 10000000 10000000 5:9.68;12:17.79 17:6.77;11:-7.6;3:3.79;22:-9.08 null null null COc1ccc2c(c1)nc([nH]2)S(=O)Cc1ncc(c(c1C)OC)C SUBDBMMJDZJVOS-UHFFFAOYSA-N HMDB01913 77260;91766 InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) C07324 cpd04530 MNXM65565 Ondansetron Ondansetron C18H20N3O 294 ModelSEED 1 1 0 null 0 113.82 2.99987 9:15.39 20:7.34;10:-7.71 null null null O=C1[CH](CCc2c1c1ccccc1n2C)C[n+]1cc[nH]c1C FELGMEQIXOGIFQ-UHFFFAOYSA-O HMDB05035 7773 InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3/p+1 C07325 cpd04531 MNXM3776 1,5-Anhydroglucitol 1,5-Anhydroglucitol C6H12O5 164 ModelSEED 0 1 0 null 0 -178.44 1.37216 10:14.7;8:15.29;6:13.01;11:13.9 6:-3.49;10:-3.49;3:-3.13;8:-2.9;11:-3.36 null null null OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O MPCAJMNYNOGXPB-SLPGGIOYSA-N HMDB02712;HMDB11726;HMDB11736 16070;11176;18943;40816;550 InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1 C07326 15-ANHYDRO-D-GLUCITOL cpd04532 MNXM79877 Nicotinaldehyde Nicotinaldehyde C6H5NO 107 ModelSEED 0 1 0 null 0 15.81 1.42521 6:3.88;7:-9.02 null null null O=Cc1cccnc1 QJZUKDFHGGYHMC-UHFFFAOYSA-N 28345;26419;8664 InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H C07327 CPD-9060 cpd04533 MNXM1670 iamoh Isoamyl alcohol C5H12O 88 ModelSEED 0 1 0 null 0 -40.48 0.342993 6:17.17 6:-1.85 null null null OCCC(C)C PHTQWCKDNZKARW-UHFFFAOYSA-N HMDB06007 15837;11855;1597;20125;43359 InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3 C07328 iamoh CPD-7032 cpd04534 MNXM1711 3mbald 3-Methylbutanal C5H10O 86 ModelSEED 0 1 0 null 0 -31 0.324866 1:16.33 6:-6.95 null null null O=CCC(C)C YGHRJJRRZDOVPD-UHFFFAOYSA-N HMDB06478 16638;11854;1595;20124 InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3 C07329 3mbald CPD-7031 cpd04535 MNXM1359 3-Methylbut-2-enal 3-Methylbut-2-enal C5H8O 84 ModelSEED 0 1 0 null 0 -10.75 0.588065 1:16.28 6:-3.91 null null null O=CC=C(C)C SEPQTYODOKLVSB-UHFFFAOYSA-N HMDB12157 15825;11852;1594 InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3 C07330 PRENAL cpd04536 MNXM2984 Carbonyl sulfide Carbonyl sulfide COS 60 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C=S JJWKPURADFRFRB-UHFFFAOYSA-N 16573;13943;23021;3402 InChI=1S/COS/c2-1-3 C07331 CARBONYL-SULFIDE cpd04537 MNXM50450 Dibenzylsuccinate Dibenzylsuccinate C18H18O4 298 ModelSEED 0 1 0 null 0 -80.92 1.8011 10:19.45 15:-7.37;11:-6.75 null null null O=C(OCc1ccccc1)CCC(=O)OCc1ccccc1 ODBOBZHTGBGYCK-UHFFFAOYSA-N 3058 InChI=1S/C18H18O4/c19-17(21-13-15-7-3-1-4-8-15)11-12-18(20)22-14-16-9-5-2-6-10-16/h1-10H,11-14H2 C07332 cpd04538 MNXM159104 Oxacillin Oxacillin C19H18N3O5S 400 ModelSEED -1 1 0 null 0 -93.01 2.52909 13:12.77;11:2.6 3:-6.11;20:-0.12;13:-4.83 null null null [O-]C(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)c1c(C)onc1c1ccccc1 UWYHMGVUTGAWSP-JKIFEVAISA-M HMDB14851 52132;7809 InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/p-1/t13-,14+,17-/m1/s1 C07334 CPD-9224 cpd04539 MNXM1979 amopbut-L 2-Amino-3-oxo-4-phosphonooxybutyrate C4H6NO7P 212 ModelSEED -2 1 0 null 0 -365.05 0.373545 12:1.33;3:2.07;4:6.68;6:15.7 11:7.34;9:-8.71 null null null O=C([C@@H](C(=O)[O-])[NH3+])COP(=O)([O-])[O-] LMKSRFWSQAKTOE-VKHMYHEASA-L 64178;64186;77851 InChI=1S/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t3-/m0/s1 C07335 2-AMINO-3-OXO-4-PHOSPHONOOXYBUTYRATE cpd04540 MNXM80087 Quazepam Quazepam C17H11ClF4N2S 386 ModelSEED 0 1 0 null 0 10000000 10000000 4:-3.7;5:2.59 null null null Clc1ccc2c(c1)C(=NCC(=S)N2CC(F)(F)F)c1ccccc1F IKMPWMZBZSAONZ-UHFFFAOYSA-N HMDB15528 8694 InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2 C07336 cpd04541 MNXM4154 (9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoate (9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoate C18H31O4 311 ModelSEED -1 1 0 null 0 -77.35 1.44905 7:11.69;21:4.99 7:-4.24;4:-7.7 null null null CCCCC/C=C\[C@@H](/C=C\CCCCCCCC(=O)[O-])OO PLWDMWAXENHPLY-PDBSFCERSA-M HMDB62281 15657;10943;266;57467 InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/p-1/b14-11-,15-12-/t17-/m0/s1 C07338 CE6415 CPD0-2064 cpd04542 MNXM102886 Mepacrine Mepacrine C23H32ClN3O 401 ModelSEED 2 1 0 null 0 78.68 3.27497 18:19.69 18:-1.9;16:-7.67;24:10.34;7:8.81 null null null CC[NH+](CCC[CH](Nc1c2cc(OC)ccc2[nH+]c2c1ccc(c2)Cl)C)CC GPKJTRJOBQGKQK-UHFFFAOYSA-P HMDB15235 8711 InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/p+2 C07339 ATABRINE cpd04543 MNXM160735 Quinapril hydrochloride Quinapril hydrochloride C25H29N2O5 437 ModelSEED -1 1 0 null 0 -84.72 2.16705 31:3.21 11:5.19;3:-7.9;16:-7.24 null null null CCOC(=O)[C@@H](N[C@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-])C)CCc1ccccc1.Cl IBBLRJGOOANPTQ-JKVLGAQCSA-N 8714 InChI=1S/C25H30N2O5.ClH/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30;/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30);1H/t17-,21-,22-;/m0./s1 C07340 cpd04544 MNXM65964 Oxamniquine Oxamniquine C14H22N3O3 280 ModelSEED 1 1 0 null 0 10000000 10000000 17:14.56;4:19.23 16:9.9;4:0.74;17:-2.99 null null null OCc1cc2CC[CH](Nc2cc1N(=O)=O)C[NH2+]C(C)C XCGYUJZMCCFSRP-UHFFFAOYSA-O HMDB15228 7819;78416 InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3/p+1 C07341 cpd04545 MNXM80453 Quinethazone Quinethazone C10H12ClN3O3S 289 ModelSEED 0 1 0 null 0 10000000 10000000 16:9.66;10:15.13;3:12.75 10:-2.75;3:-0.97 null null null CC[CH]1NC(=O)c2c(N1)cc(c(c2)S(=O)(=O)N)Cl AGMMTXLNIQSRCG-UHFFFAOYSA-N HMDB15420 8717 InChI=1S/C10H12ClN3O3S/c1-2-9-13-7-4-6(11)8(18(12,16)17)3-5(7)10(15)14-9/h3-4,9,13H,2H2,1H3,(H,14,15)(H2,12,16,17) C07342 cpd04546 MNXM938 2-Hydroxyphytanoyl-CoA 2-Hydroxyphytanoyl-CoA C41H71N7O18P3S 1074 ModelSEED -3 1 0 null 0 -801.95 3.91445 26:2.01;22:1.46;30:2.62;38:12.78;21:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null C[C@H](CCC[C@@H](CCCC(C)C)C)CCC[C@@H]([CH](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O)C WNVFJMYPVBOLKV-YLNUKALLSA-J HMDB01295 389594 15475;11600;1170;19657;57334 InChI=1S/C41H74N7O18P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)32(50)40(54)70-20-19-43-30(49)17-18-44-38(53)35(52)41(6,7)22-63-69(60,61)66-68(58,59)62-21-29-34(65-67(55,56)57)33(51)39(64-29)48-24-47-31-36(42)45-23-46-37(31)48/h23-29,32-35,39,50-52H,8-22H2,1-7H3,(H,43,49)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/t26?,27?,28?,29-,32?,33-,34-,35+,39-/m1/s1 C07343 2-HYDROXYPHYTANOYL-COA cpd04547 MNXM3845 3-Hydroxyquinine 3-Hydroxyquinine C20H25N2O3 341 ModelSEED 1 1 0 null 0 10000000 10000000 24:13.6;11:14.2 15:8.05;24:-3.29;8:4.44;14:-7.01;11:-3.26 null null null C=C[C@@]1(O)C[NH+]2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O BSRUJCFCZKMFMB-YGHPHNMRSA-O HMDB01091 17685;11838;1555;58234 InChI=1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/p+1/t13-,18-,19+,20+/m0/s1 C07344 3-HYDROXYQUININE cpd04548 MNXM7131 Betaine aldehyde hydrate Betaine aldehyde hydrate C5H12NO 102 ModelSEED 1 1 0 null 0 21.67 1.96632 3:13.21 5:-8.18 null null null OC(C[N+](C)(C)C)O HEHORKLRCFPRON-UHFFFAOYSA-N 15870;13897;3075 InChI=1S/C5H14NO2/c1-6(2,3)4-5(7)8/h5,7-8H,4H2,1-3H3/q+1 C07345 BETAINE-ALDEHYDE-HYDRATE cpd04549 MNXM65968 Oxandrolone Oxandrolone C19H30O3 306 ModelSEED 0 1 0 null 0 -88.22 7.15934 20:-0.53;22:-7.04 null null null O=C1OC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C QSLJIVKCVHQPLV-PEMPUTJUSA-N HMDB14759 7820 InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1 C07346 cpd04550 MNXM4846 Thiophene-2-carbonyl-CoA Thiophene-2-carbonyl-CoA C26H35N7O17P3S2 874 ModelSEED -3 1 0 null 0 -747.88 3.96979 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=C(NCCSC(=O)c1cccs1)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O APTYNAZODMUFPO-CITAKDKDSA-J 15542;15238;26972;9562;57395 InChI=1S/C26H38N7O17P3S2/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)15-4-3-8-54-15)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(35)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-14,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t14-,18-,19-,20+,24-/m1/s1 C07347 THIOPHENE-2-CARBONYL-COA cpd04551 MNXM4397 5-Hydroxythiophene-2-carbonyl-CoA 5-Hydroxythiophene-2-carbonyl-CoA C26H35N7O18P3S2 890 ModelSEED -3 1 0 null 0 -786.14 3.96499 21:6.9;26:2.01;22:1.46;30:2.62;56:6.25 56:-6.35;9:-3.48;17:3.94;8:-9.18 null null null O=C(NCCSC(=O)C1=CCC(=O)S1)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O NVBINDTXSDBAEW-ITIYDSSPSA-I 15502;12141;20594;2130;57358 InChI=1S/C26H38N7O18P3S2/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-55-25(39)14-3-4-16(35)56-14)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(36)24(49-13)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-13,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t13-,18-,19-,20+,24-/m1/s1 C07348 5-HYDROXYTHIOPHENE-2-CARBONYL-COA cpd04552 MNXM3831 3'-Demethylstaurosporine 3'-Demethylstaurosporine C27H25N4O3 453 ModelSEED 1 1 0 null 0 10000000 10000000 25:14.21;15:15.49;29:13.13 29:-3.59;33:9.31;18:-5.01;25:-0.13 null null null C[NH2+][C@@H]1C[CH]2O[C@]([C@@H]1O)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O YFYYWLWHOINTHH-FCHZLITKSA-O 15692;11677;1337;57473 InChI=1S/C27H24N4O3/c1-27-25(32)16(28-2)11-19(34-27)30-17-9-5-3-7-13(17)21-22-15(12-29-26(22)33)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,16,19,25,28,32H,11-12H2,1-2H3,(H,29,33)/p+1/t16-,19-,25-,27+/m1/s1 C07349 3-DEMETHYLSTAUROSPORINE cpd04553 MNXM3485 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one C11H14O4 210 ModelSEED 0 1 0 null 0 -117.39 1.39989 10:9.96;15:8.77;8:6.99;5:19.24 8:-6.31;10:-6.31;6:-7.77;15:-7.03 null null null CC(CC(=O)c1c(O)cc(cc1O)O)C VSDWHZGJGWMIRN-UHFFFAOYSA-N HMDB33798 15951;11850;1583;20111 InChI=1S/C11H14O4/c1-6(2)3-8(13)11-9(14)4-7(12)5-10(11)15/h4-6,12,14-15H,3H2,1-2H3 C07350 3-METHYL-1-246-TRIHYDROXYPHENYLBUTAN cpd04554 MNXM2956 (7S,8S)-DiHODE (7S,8S)-DiHODE C18H31O4 311 ModelSEED -1 1 0 null 0 -92.19 1.3745 4:15.21;6:13.8;17:4.53 6:-3.25;4:-3.1 null null null CCCCC/C=C\C/C=C\[C@@H]([C@H](CCCCCC(=O)[O-])O)O NMONGVDUESEHOK-MPOZZNMKSA-M 15658;10944;267;57468 InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h6-7,10,13,16-17,19-20H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/p-1/b7-6-,13-10-/t16-,17-/m0/s1 C07354 cpd04555 MNXM31401 (Z)-(7S,8S)-Dihydroxyoctadeca-9-enoate (Z)-(7S,8S)-Dihydroxyoctadeca-9-enoate C18H33O4 313 ModelSEED -1 1 0 null 0 -114.55 1.23518 4:15.21;6:13.8;17:4.53 6:-3.25;4:-3.1 null null null CCCCCCCC/C=C\[C@@H]([C@@H](CCCCCC(=O)[O-])O)O WBZXABQRBWTVNN-JINBKUQRSA-M 448 InChI=1S/C18H34O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h10,13,16-17,19-20H,2-9,11-12,14-15H2,1H3,(H,21,22)/p-1/b13-10-/t16-,17+/m0/s1 C07355 cpd04556 MNXM65974 Oxaprozin Oxaprozin C18H14NO3 292 ModelSEED -1 1 0 null 0 -15.94 2.21055 21:4.3 3:0.11 null null null [O-]C(=O)CCc1nc(c(o1)c1ccccc1)c1ccccc1 OFPXSFXSNFPTHF-UHFFFAOYSA-M HMDB15126 7822 InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)/p-1 C07356 cpd04557 MNXM31404 (9Z,12Z,15Z)-(7S,8S)-Dihydroxyoctadeca-9,12,15-trienoate (9Z,12Z,15Z)-(7S,8S)-Dihydroxyoctadeca-9,12,15-trienoate C18H29O4 309 ModelSEED -1 1 0 null 0 -69.83 1.66824 4:15.21;6:13.8;17:4.53 6:-3.25;4:-3.1 null null null CC/C=C\C/C=C\C/C=C\[C@@H]([C@@H](CCCCCC(=O)[O-])O)O VWKNCZXDXPBMJN-SEACIKGESA-M 268 InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h3-4,6-7,10,13,16-17,19-20H,2,5,8-9,11-12,14-15H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,13-10-/t16-,17+/m0/s1 C07357 cpd04558 MNXM725097 Oxazepam Oxazepam C15H11ClN2O2 286 ModelSEED 0 1 0 null 0 -10.09 2.52997 12:11.57;4:10.41 5:-1.47;12:-4.56;4:-1.57 null null null O=C1Nc2ccc(cc2C(=N[CH]1O)c1ccccc1)Cl ADIMAYPTOBDMTL-UHFFFAOYSA-N HMDB14980;HMDB60975;HMDB61121 7823 InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) C07359 cpd04559 MNXM66123 Oxybutynin Oxybutynin C22H32NO3 358 ModelSEED 1 1 0 null 0 40.54 5.05233 18:11.68 22:7.57;19:-7.58;18:-4.25 null null null CC[NH+](CC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)CC XIQVNETUBQGFHX-UHFFFAOYSA-O HMDB15195 7856 InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3/p+1 C07360 cpd04560 MNXM95584 Pipracil Pipracil Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 11:2.99;14:14.49;25:13.83 14:-4.98;28:-7.69;3:-6.11;31:-4.52;25:-4.47 null null null CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C)c1ccccc1.[Na] WCMIIGXFCMNQDS-IDYPWDAWSA-N InChI=1S/C23H27N5O7S.Na/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28;/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34);/q;+1/t13-,14-,15+,20-;/m1./s1 cpd04561 MNXM76952 Pipobroman Pipobroman C10H16Br2N2O2 356 ModelSEED 0 1 0 null 0 10000000 10000000 10:-5.16;1:-1.7 null null null BrCCC(=O)N1CCN(CC1)C(=O)CCBr NJBFOOCLYDNZJN-UHFFFAOYSA-N HMDB14381 8242 InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2 C07362 cpd04562 MNXM159147 Afrin Afrin C16H25N2O 261 ModelSEED 1 1 0 null 0 17.28 2.14907 11:10.91 16:10.15;11:-5.47 null null null Cc1cc(c(c(c1CC1=[NH+]CCN1)C)O)C(C)(C)C WYWIFABBXFUGLM-UHFFFAOYSA-O HMDB15070 77716;7862 InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)/p+1 C07363 cpd04563 MNXM12269 Plicamycin Plicamycin C52H76O24 1084 ModelSEED 0 1 0 null 0 -677.319 7.68826 74:12.91;61:12.44;60:8.29;69:13.5;59:10.37;49:13.22 74:-3.54;61:-3.79;69:-3.45;49:-3.45;75:-3.45;68:-3.45 null null null CO[C@@H]([C@@H]1Cc2cc3cc(O[C@@H]4O[C@H](C)[C@H]([C@@H](C4)O[C@H]4C[C@@H](O)[C@@H]([C@H](O4)C)O)O)c(c(c3c(c2C(=O)[C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H](C1)O[C@@H]1O[C@H](C)[C@@H]([C@@H](C1)O[C@@H]1O[C@H](C)[C@H]([C@@](C1)(C)O)O)O)O)O)O)C)C(=O)[C@H]([C@H](O)C)O CFCUWKMKBJTWLW-BKHRDMLASA-N HMDB15682 31856 InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,49+,50+,51-,52+/m1/s1 C12389 CPD-13955 cpd04564 MNXM77953 Prazepam Prazepam C19H17ClN2O 324 ModelSEED 0 1 0 null 0 72.89 3.07781 5:3.06;4:-3.92 null null null Clc1ccc2c(c1)C(=NCC(=O)N2CC1CC1)c1ccccc1 MWQCHHACWWAQLJ-UHFFFAOYSA-N HMDB15527 8362 InChI=1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2 C07366 cpd04565 MNXM77956 Praziquantel Praziquantel C19H24N2O2 312 ModelSEED 0 1 0 null 0 31.02 3.03663 13:-6.1;9:-4.09 null null null O=C(N1CC(=O)N2[CH](C1)c1ccccc1CC2)C1CCCCC1 FSVJFNAIGNNGKK-KRWDZBQOSA-N HMDB15191 45267;8363;91583 InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2/t17-/m0/s1 C07367 cpd04566 MNXM77957 Prazosin Prazosin C19H22N5O4 384 ModelSEED 1 1 0 null 0 26.83 3.18015 26:-5.69;5:7.62;21:-3.63;8:1.47;12:-7.35 null null null COc1cc2[nH+]c(nc(c2cc1OC)N)N1CCN(CC1)C(=O)c1ccco1 IENZQIKPVFGBNW-UHFFFAOYSA-O HMDB14600 8364 InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)/p+1 C07368 cpd04567 MNXM21137 Prednisolone Prednisolone C21H28O5 360 ModelSEED 0 1 0 null 0 -121.77 6.78573 1:19.56;26:14.03;23:12.76;20:14.95 20:-2.85;25:-8.56;26:-3.23;18:-5.04;23:-3.77 null null null OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C OIGNJSKKLXVSLS-VWUMJDOOSA-N HMDB14998 8378 InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 C07369 cpd04568 MNXM21138 Prednisone Prednisone C21H26O5 358 ModelSEED 0 1 0 null 0 -115.21 6.79529 26:14.09;13:17.83;23:12.75 20:-7.64;18:-5.11;26:-3.23;25:-8.62;23:-3.77 null null null OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C XOFYZVNMUHMLCC-ZPOLXVRWSA-N HMDB14773 8382 InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 C07370 cpd04569 MNXM78060 Primidone Primidone C12H14N2O2 218 ModelSEED 0 1 0 null 0 -36.52 1.67828 10:14.07;8:13.36 8:-3.81;10:-3.81 null null null CCC1(C(=O)NCNC1=O)c1ccccc1 DQMZLTXERSFNPB-UHFFFAOYSA-N HMDB14932 8412 InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) C07371 cpd04570 MNXM95638 Probenecid Probenecid C13H18NO4S 284 ModelSEED -1 1 0 null 0 10000000 10000000 18:3.53 null null null CCCN(S(=O)(=O)c1ccc(cc1)C(=O)[O-])CCC DBABZHXKTCFAPX-UHFFFAOYSA-M HMDB15166 8426 InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)/p-1 C07372 cpd04571 MNXM78088 Probucol Probucol C31H48O2S2 516 ModelSEED 0 1 0 null 0 -5.64 3.65996 32:10.89;9:10.29 32:-5.08;9:-5.08 null null null CC(Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)(Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C FYPMFJGVHOHGLL-UHFFFAOYSA-N HMDB15537 8427 InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3 C07373 cpd04572 MNXM160497 Procaine Procaine C13H21N2O2 237 ModelSEED 1 1 0 null 0 -26.51 1.6123 13:8.96;12:2.7;6:-8.62 null null null CC[NH+](CCOC(=O)c1ccc(cc1)N)CC MFDFERRIHVXMIY-UHFFFAOYSA-O HMDB14859 52160;8430 InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3/p+1 C07375 cpd04573 MNXM78115 Procyclidine Procyclidine C19H29NO 287 ModelSEED 0 1 0 null 0 56.02 2.47117 21:13.78 21:-3.33;1:8.85 null null null OC(c1ccccc1)(C1CCCCC1)CC[NH+]1CCCC1 WYDUSKDSKCASEF-UHFFFAOYSA-O HMDB14531 8448 InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2/p+1 C07378 cpd04574 MNXM78155 Promazine Promazine C17H21N2S 285 ModelSEED 1 1 0 null 0 102.4 3.09041 10:-5.55;18:9.2 null null null C[NH+](CCCN1c2ccccc2Sc2c1cccc2)C ZGUGWUXLJSTTMA-UHFFFAOYSA-O HMDB14564 8459 InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3/p+1 C07379 cpd04575 MNXM160527 Propafenone Propafenone C21H28NO3 342 ModelSEED 1 1 0 null 0 -12.33 1.97741 9:16.34;15:14.37 17:9.63;15:-3.07;3:-6.9;10:-8.01 null null null CCC[NH2+]C[CH](COc1ccccc1C(=O)CCc1ccccc1)O JWHAUXFOSRPERK-UHFFFAOYSA-O HMDB15313 63619;8465;63650 InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3/p+1 C07381 cpd04576 MNXM78203 Proparacaine Proparacaine C16H27N2O3 295 ModelSEED 1 1 0 null 0 -48.1 1.82435 10:19.74 12:-9;10:2.93;15:8.96;8:-7.99 null null null CCCOc1ccc(cc1N)C(=O)OCC[NH+](CC)CC KCLANYCVBBTKTO-UHFFFAOYSA-O HMDB14945 8485 InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3/p+1 C07383 cpd04577 MNXM160537 Largon Largon C20H24N2OS 340 ModelSEED 0 1 0 null 0 79.53 3.08127 19:16.64 17:8.32;2:-9.33;20:-7.35 null null null CCC(=O)c1ccc2c(c1)N(C[CH]([NH+](C)C)C)c1c(S2)cccc1.Cl UGVNGSMLNPWNNA-UHFFFAOYSA-N 8492 InChI=1S/C20H24N2OS.ClH/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20;/h6-12,14H,5,13H2,1-4H3;1H C07384 cpd04578 MNXM79913 Pyrimethamine Pyrimethamine C12H14ClN4 249 ModelSEED 1 1 0 null 0 81.68 2.22954 7:7.77;9:0.1 null null null CCc1[nH+]c(N)nc(c1c1ccc(cc1)Cl)N IMLSZOUCNIPDOB-UHFFFAOYSA-O HMDB14350 47343;8673 InChI=1S/C12H12ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H3-,14,15,16,17)/q-1/p+1 C07391 CPD0-1583 cpd04579 MNXM725105 Oxymetholone Oxymetholone C21H32O3 332 ModelSEED 0 1 0 null 0 -45.47 7.44752 22:7.81 20:-0.53;21:-5.75;22:-5.94 null null null O=CC1=C(O)C[C@H]2[C@@](C1)(C)[C@H]1CC[C@]3([C@H]([C@@H]1CC2)CC[C@]3(C)O)C ICMWWNHDUZJFDW-DHODBPELSA-N 7864 InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3/b13-12-/t14-,15+,16-,17-,19-,20-,21-/m0/s1 C07393 cpd04580 MNXM162590 Paclitaxel Paclitaxel C47H51NO14 853 ModelSEED 0 1 0 null 0 -397.7 12.7288 20:15.98;18:13.43;44:15.08;22:14.4;42:12.31 30:-6.7;22:-3.02;42:-3.96;44:-2.44;18:-3.48;13:-3.07 null null null CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([CH]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C RCINICONZNJXQF-MZXODVADSA-N HMDB15360 211906 45863;45862;7887 InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1 C07394 taxol CPD-8718 cpd04581 MNXM67547 Pamidronate Pamidronate C3H8NO7P2 232 ModelSEED -3 1 0 null 0 -447.39 0.973823 11:8.12;7:7.41;5:13.11;6:0.67;9:1.43 13:9.86;5:-5.1 null null null [NH3+]CCC(P(=O)(O)[O-])(P(=O)(O)[O-])O WRUUGTRCQOWXEG-UHFFFAOYSA-L HMDB14427 7903;39715 InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)/p-2 C07395 PAMIDRONATE cpd04582 MNXM80425 Quetiapine Quetiapine C21H25N3O2S 383 ModelSEED 0 1 0 null 0 76.52 3.38541 27:15.31 27:-2.66;4:4.13;24:-5.01;18:7.07 null null null OCCOCC[NH+]1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2 URKOMYMAXPYINW-UHFFFAOYSA-O HMDB05021 8707 InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2/p+1 C07397 cpd04583 MNXM80440 Quinapril Quinapril C25H29N2O5 437 ModelSEED -1 1 0 null 0 -84.72 2.16705 31:3.21 11:5.19;3:-7.9;16:-7.24 null null null CCOC(=O)[C@@H](N[C@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-])C)CCc1ccccc1 JSDRRTOADPPCHY-HSQYWUDLSA-M HMDB15019 8713 InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/p-1/t17-,21-,22-/m0/s1 C07398 cpd04584 MNXM108175 Pralidoxime Pralidoxime C7H9N2O 137 ModelSEED 1 1 0 null 0 35.55 3.55769 10:12.31 8:3.07;10:-3.97 null null null [O-]/N=C/c1cccc[n+]1C JBKPUQTUERUYQE-UHFFFAOYSA-N HMDB14871 8354 InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3 C07400 cpd04585 MNXM78089 Procainamide Procainamide C13H22N3O 236 ModelSEED 1 1 0 null 0 16.59 1.68528 5:15.75 12:3.32;13:9.04;5:-3.85 null null null CC[NH+](CCNC(=O)c1ccc(cc1)N)CC REQCZEXYDRLIBE-UHFFFAOYSA-O HMDB15169 8428 InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)/p+1 C07401 cpd04586 MNXM78093 Procarbazine Procarbazine C12H20N3O 222 ModelSEED 1 1 0 null 0 12.07 1.71305 5:15.03 14:-1.74;15:8.1;5:-0.25 null null null CNNCc1ccc(cc1)C(=O)NC(C)C CPTBDICYNRMXFX-UHFFFAOYSA-N HMDB15299 71417;8432;71431 InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16) C07402 cpd04587 MNXM108224 Prochlorperazine Prochlorperazine C20H24ClN3S 373 ModelSEED 0 1 0 null 0 142.11 3.48444 10:-6.65;22:8.39;19:2.8 null null null C[NH+]1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(Cl)cc2 WIKYUJGCLQQFNW-UHFFFAOYSA-O HMDB14577 8435;59073 InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3/p+1 C07403 CPD-10433 cpd04588 MNXM160521 Promethazine Promethazine C17H21N2S 285 ModelSEED 1 1 0 null 0 100.59 3.09382 15:9.05;1:-6.94 null null null C[NH+]([CH](CN1c2ccccc2Sc2c1cccc2)C)C PWWVAXIEGOYWEE-UHFFFAOYSA-O HMDB15202 61214;8461 InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3/p+1 C07404 cpd04589 MNXM78222 Propiomazine Propiomazine C20H25N2OS 341 ModelSEED 1 1 0 null 0 70.63 3.0925 19:16.64 17:8.32;2:-9.33;20:-7.35 null null null CCC(=O)c1ccc2c(c1)N(C[CH]([NH+](C)C)C)c1c(S2)cccc1 UVOIBTBFPOZKGP-UHFFFAOYSA-O HMDB14915 8491 InChI=1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3/p+1 C07405 cpd04590 MNXM49274 Propoxyphene Propoxyphene C22H30NO2 340 ModelSEED 1 1 0 null 0 5.86 2.08013 18:-7.13;16:9.52 null null null CCC(=O)O[C@](c1ccccc1)([C@@H](C[NH+](C)C)C)Cc1ccccc1 XLMALTXPSGQGBX-GCJKJVERSA-O 51173 InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/p+1/t18-,22+/m1/s1 C07406 cpd04591 MNXM725343 Propranolol Propranolol C16H22NO2 260 ModelSEED 1 1 0 null 0 -11.239 2.38488 15:14.37 5:-6.87;16:9.67;15:-3.07 null null null O[CH](COc1cccc2c1cccc2)C[NH2+]C(C)C AQHHHDLHHXJYJD-UHFFFAOYSA-O HMDB01849 8499 InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/p+1 C07407 cpd04592 MNXM78376 Protriptyline Protriptyline C19H22N 264 ModelSEED 1 1 0 null 0 85.8 3.02807 19:10.54 null null null C[NH2+]CCC[CH]1c2ccccc2C=Cc2c1cccc2 BWPIARFWQZKAIA-UHFFFAOYSA-O HMDB14488 8597 InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3/p+1 C07408 cpd04593 MNXM79818 Pyrantel Pyrantel C11H15N2S 207 ModelSEED 1 1 0 null 0 95.4 2.20394 4:10.71;12:-8.11;3:-9.85 null null null CN1CCC[NH+]=C1/C=C/c1cccs1 YSAUAVHXTIETRK-AATRIKPKSA-O 8654;94685 InChI=1S/C11H14N2S/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h2,4-6,9H,3,7-8H2,1H3/p+1/b6-5+ C07409 cpd04594 MNXM79906 Pyridostigmine Pyridostigmine C9H13N2O2 181 ModelSEED 1 1 0 null 0 -19.06 1.94341 8:-3.26 null null null C[n+]1cccc(c1)OC(=O)N(C)C RVOLLAQWKVFTGE-UHFFFAOYSA-N HMDB14685 8665 InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1 C07410 cpd04595 MNXM67622 Paramethadione Paramethadione C7H11NO3 157 ModelSEED 0 1 0 null 0 -95.46 1.22371 6:-6.66 null null null CCC1(C)OC(=O)N(C1=O)C VQASKUSHBVDKGU-UHFFFAOYSA-N HMDB14755 7921 InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3 C07411 cpd04596 MNXM80055 Pyrvinium Pyrvinium C26H28N3 382 ModelSEED 1 1 0 null 0 192.87 3.13857 27:1.48 null null null CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C QMHSXPLYMTVAMK-UHFFFAOYSA-N 8687 InChI=1S/C26H28N3/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5/h6-18H,1-5H3/q+1 C07412 cpd04597 MNXM67623 Paramethasone Paramethasone C22H29FO5 392 ModelSEED 0 1 0 null 0 10000000 10000000 22:17.62;27:14.02;17:14.95;20:12.61 28:-6.49;17:-2.85;20:-3.84;27:-3.23;25:-8.57 null null null OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F MKPDWECBUAZOHP-AFYJWTTESA-N HMDB15462 7922 InChI=1S/C22H29FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h4-5,7,11,13-14,16-17,19,24,26,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20+,21+,22+/m1/s1 C07413 cpd04598 MNXM67658 Pargyline Pargyline C11H13N 159 ModelSEED 0 1 0 null 0 157.89 5.45842 5:6.93 null null null C#CC[NH+](Cc1ccccc1)C DPWPWRLQFGFJFI-UHFFFAOYSA-O HMDB15563 7930 InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3/p+1 C07414 CPD-13898 cpd04599 MNXM159220 Paroxetine Paroxetine C19H20FNO3 329 ModelSEED 0 1 0 null 0 -40.3 3.13138 10:-6.52;11:9.77;23:-7.3;22:-9.34 null null null Fc1ccc(cc1)[C@@H]1CC[NH2+]C[C@H]1COc1ccc2c(c1)OCO2 AHOUBRCZNHFOSL-YOEHRIQHSA-O HMDB14853 64197;7936 InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/p+1/t14-,17-/m0/s1 C07415 cpd04600 MNXM73084 Penbutolol Penbutolol C18H30NO2 292 ModelSEED 1 1 0 null 0 -3.08 1.72616 16:14.37 17:9.76;16:-3.07;5:-6.76 null null null O[C@H](COc1ccccc1C1CCCC1)C[NH2+]C(C)(C)C KQXKVJAGOJTNJS-HNNXBMFYSA-O HMDB15447 7954 InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/p+1/t15-/m0/s1 C07416 cpd04601 MNXM73087 Penciclovir Penciclovir C10H15N5O3 253 ModelSEED 0 1 0 null 0 -12.82 2.43772 18:15.77;4:9.02;17:15.11 5:5.25;18:-2.62;17:-2.62;10:0.76;13:-8.62;4:-1.69 null null null OCC(CCn1cnc2c1nc(N)[nH]c2=O)CO JNTOCHDNEULJHD-UHFFFAOYSA-N HMDB14444 7956;44870 InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) C07417 cpd04602 MNXM725157 Penicillamine Penicillamine C5H11NO2S 149 ModelSEED 0 1 0 null 0 -85.194 0.7842 8:2.56;7:10.08 4:9.09;7:-9.84 null null null [NH3+][C@H](C(S)(C)C)C(=O)[O-] VVNCNSJFMMFHPL-UHFFFAOYSA-N HMDB14997 50868;7959;469179 InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8) C07418 CPD-7702 cpd04603 MNXM159523 Pentamidine Pentamidine C19H26N4O2 342 ModelSEED 2 1 0 null 0 8.64 3.72931 24:-9.92;25:11.53;16:-7.61;9:12.13;10:-7.02;8:-9.32 null null null NC(=[NH2+])c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=[NH2+])N XDRYMKDFEDOLFX-UHFFFAOYSA-P HMDB14876 45081;45077;7976;64383 InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)/p+2 C07420 cpd04604 MNXM73225 Pentazocine Pentazocine C19H27NO 285 ModelSEED 0 1 0 null 0 10000000 10000000 15:10.27 13:7.99;15:-5.45 null null null CC(=CC[NH+]1CC[C@@]2([C@H]([C@H]1Cc1c2cc(cc1)O)C)C)C VOKSWYLNZZRQPF-GDIGMMSISA-O HMDB14790 7982 InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/p+1/t14-,18+,19+/m0/s1 C07421 cpd04605 MNXM73244 Pentobarbital Pentobarbital C11H18N2O3 226 ModelSEED 0 1 0 null 0 -100.38 1.66133 8:11.25;6:7.58 8:-6.05;6:-6.05 null null null CCC[CH](C1(CC)C(=O)NC(=O)NC1=O)C WEXRUCMBJFQVBZ-UHFFFAOYSA-N HMDB14457 7983;102327 InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) C07422 cpd04606 MNXM159534 Pentobarbital sodium Pentobarbital sodium Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 6:13.33;15:9.33 6:-5.74;8:-2.98;15:-5.28 null null null CCC[CH](C1(CC)C(=O)NC(=O)NC1=O)C.[Na] QGMRQYFBGABWDR-UHFFFAOYSA-M 7984 InChI=1S/C11H18N2O3.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1 C07423 cpd04607 MNXM73262 Pentoxifylline Pentoxifylline C13H18N4O3 278 ModelSEED 0 1 0 null 0 -12.84 2.8767 19:19.64 6:1.49;20:-7.27;5:-4.72 null null null CC(=O)CCCCn1c(=O)c2n(C)cnc2n(c1=O)C BYPFEZZEUUWMEJ-UHFFFAOYSA-N HMDB14944 7986 InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 C07424 cpd04608 MNXM159564 Pergolide Pergolide C19H26N2S 314 ModelSEED 0 1 0 null 0 10000000 10000000 9:17.35 3:-4.49;14:9.99 null null null CCC[NH+]1C[C@H](CSC)C[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3 YEHCICAEULNIGD-MZMPZRCHSA-O HMDB15317 63617;8020;63706 InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/p+1/t13-,16-,18-/m1/s1 C07425 cpd04609 MNXM129179 Perphenazine Perphenazine C21H26ClN3OS 403 ModelSEED 0 1 0 null 0 107.5 3.50266 26:15.69 26:-2.5;21:8.21;18:2.68;10:-6.81 null null null OCC[NH+]1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(Cl)cc2 RGCVKNLCSQQDEP-UHFFFAOYSA-O HMDB14988 8028 InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2/p+1 C07427 cpd04610 MNXM74866 Phenacemide Phenacemide C9H10N2O2 178 ModelSEED 0 1 0 null 0 -39.64 1.26435 8:11.45 8:-5.59 null null null O=C(Cc1ccccc1)NC(=O)N XPFRXWCVYUEORT-UHFFFAOYSA-N HMDB15253 8049 InChI=1S/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13) C07428 cpd04611 MNXM74895 Phenazopyridine Phenazopyridine C11H11N5 213 ModelSEED 0 1 0 null 0 122.12 6.55344 5:6.86;7:-0.35;3:-4.13 null null null Nc1ccc(c(n1)N)/N=N/c1ccccc1 QPFYXYFORQJZEC-FOCLMDBBSA-N HMDB15506 71416;8057;71420 InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/b16-15+ C07429 cpd04612 MNXM74901 Phenelzine Phenelzine C8H13N2 137 ModelSEED 1 1 0 null 0 39.09 0.967753 10:8.05;9:-4 null null null NNCCc1ccccc1 RMUCZJUITONUFY-UHFFFAOYSA-N HMDB14918 8060 InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2 C07430 CPD-13895 cpd04613 MNXM74918 Phenmetrazine Phenmetrazine C11H15NO 177 ModelSEED 0 1 0 null 0 13.57 1.4633 9:8.22;6:-7.21 null null null C[CH]1[NH2+]CCO[CH]1c1ccccc1 OOBHFESNSZDWIU-UHFFFAOYSA-O HMDB14968 8067 InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/p+1 C07432 cpd04614 MNXM159617 Preludin Preludin C11H15NO 177 ModelSEED 0 1 0 null 0 13.57 1.4633 9:8.22;6:-7.21 null null null C[CH]1[NH2+]CCO[CH]1c1ccccc1.Cl VJNXVAVKCZJOFQ-UHFFFAOYSA-N 8068 InChI=1S/C11H15NO.ClH/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10;/h2-6,9,11-12H,7-8H2,1H3;1H cpd04615 MNXM159618 Phenobarbital Phenobarbital C12H12N2O3 232 ModelSEED 0 1 0 null 0 -69.8 1.7838 10:11.2;8:7.54 8:-6.07;10:-6.07 null null null CCC1(C(=O)NC(=O)NC1=O)c1ccccc1 DDBREPKUVSBGFI-UHFFFAOYSA-N HMDB15305 8069;102217 InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17) C07434 cpd04616 MNXM74943 Phenoxybenzamine Phenoxybenzamine C18H23ClNO 304 ModelSEED 1 1 0 null 0 51.71 2.08174 5:7.97;14:-8.61 null null null ClCC[NH+]([CH](COc1ccccc1)C)Cc1ccccc1 QZVCTJOXCFMACW-UHFFFAOYSA-O HMDB15061 8077 InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3/p+1 C07435 cpd04617 MNXM74949 Phensuximide Phensuximide C11H11NO2 189 ModelSEED 0 1 0 null 0 -16.43 1.25079 7:-6.29 null null null CN1C(=O)C[CH](C1=O)c1ccccc1 WLWFNJKHKGIJNW-UHFFFAOYSA-N HMDB14970 8079 InChI=1S/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3 C07437 cpd04618 MNXM159632 Phentermine Phentermine C10H16N 150 ModelSEED 1 1 0 null 0 26.79 0.885732 10:10.25 null null null CC(Cc1ccccc1)([NH3+])C DHHVAGZRUROJKS-UHFFFAOYSA-O HMDB14337 50508;8080 InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3/p+1 C07438 CPD-7657 cpd04619 MNXM159640 Phenbutazone Phenbutazone C19H20N2O2 308 ModelSEED 0 1 0 null 0 24.65 2.21007 1:5.13 4:-6.55;5:-7.88 null null null CCCCc1c(O)n(n(c1=O)c1ccccc1)c1ccccc1 JHJJOYHHWIGMHQ-UHFFFAOYSA-N HMDB14950 48574;44635;8091 InChI=1S/C19H19N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3/q-1 C07440 cpd04620 MNXM74998 Phenylephrine Phenylephrine C9H14NO2 168 ModelSEED 1 1 0 null 0 -40.38 1.27711 11:9.07;6:14.27 9:9.69;11:-5.97;6:-3.18 null null null C[NH2+]C[C@@H](c1cccc(c1)O)O SONNWYBIRXJNDC-VIFPVBQESA-O HMDB02182 132294;8093 InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/p+1/t9-/m0/s1 C07441 cpd04621 MNXM4777 Phenytoin Phenytoin C15H12N2O2 252 ModelSEED 0 1 0 null 0 20.82 1.85123 18:9.66 16:-2.32;18:-5.13 null null null O=C1NC(=O)NC1(c1ccccc1)c1ccccc1 CXOFVDLJLONNDW-UHFFFAOYSA-N HMDB14397 211939 8107;100921 InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) C07443 CPD-16703 cpd04622 MNXM76620 Pindolol Pindolol C14H21N2O2 249 ModelSEED 1 1 0 null 0 3.78 1.91283 14:14.37;5:16.66 4:-7.4;15:9.67;8:-6.74;14:-3.07 null null null O[CH](COc1cccc2c1cc[nH]2)C[NH2+]C(C)C JZQKKSLKJUAGIC-UHFFFAOYSA-O HMDB15095 8214 InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3/p+1 C07445 cpd04623 MNXM5192 Isonicotinic acid Isonicotinic acid C6H4NO2 122 ModelSEED -1 1 0 null 0 -36.89 1.42009 7:3.73 9:2.35 null null null [O-]C(=O)c1ccncc1 TWBYWOBDOCUKOW-UHFFFAOYSA-M HMDB60665 38186;6032 InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)/p-1 C07446 CPD-13335 cpd04624 MNXM6153 Acetylhydrazine Acetylhydrazine C2H6N2O 74 ModelSEED 0 1 0 null 0 -33.81 0.734963 2:13.18 5:3.28;2:-0.75 null null null CC(=O)NN OFLXLNCGODUUOT-UHFFFAOYSA-N HMDB60428 2422;48978 InChI=1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5) C07447 cpd04625 MNXM44932 Burimamide Burimamide C9H16N4S 212 ModelSEED 0 1 0 null 0 10000000 10000000 12:16.68;5:14.61;10:16.65 3:6.74;10:-1.09;12:-2.29 null null null CNC(=S)NCCCCc1c[nH]cn1 HXRBAVXGYZUSED-UHFFFAOYSA-N 3221 InChI=1S/C9H16N4S/c1-10-9(14)12-5-3-2-4-8-6-11-7-13-8/h6-7H,2-5H2,1H3,(H,11,13)(H2,10,12,14) C07448 cpd04626 MNXM61948 Metiamide Metiamide C9H16N4S2 244 ModelSEED 0 1 0 null 0 10000000 10000000 10:16.62;5:13.38;12:16.66 12:-2.3;3:6.91;10:-1.14 null null null CNC(=S)NCCSCc1[nH]cnc1C FPBPLBWLMYGIQR-UHFFFAOYSA-N HMDB61722 6896 InChI=1S/C9H16N4S2/c1-7-8(13-6-12-7)5-15-4-3-11-9(14)10-2/h6H,3-5H2,1-2H3,(H,12,13)(H2,10,11,14) C07449 cpd04627 MNXM11345 Dexmedetomidine Dexmedetomidine C13H16N2 200 ModelSEED 0 1 0 null 0 66.79 1.54697 14:14.09 11:6.54 null null null Cc1cccc(c1C)[C@@H](c1c[nH]cn1)C CUHVIMMYOGQXCV-NSHDSACASA-N HMDB14771 4466 InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1 C07450 cpd04628 MNXM62587 Moxonidine Moxonidine C9H13ClN5O 242 ModelSEED 1 1 0 null 0 54.42 2.63926 4:16.53 4:-8.13;5:-0.49;7:-6.74;12:-4.58;13:7.26 null null null COc1nc(C)nc(c1[NH+]=C1NCCN1)Cl WPNJAUFVNXKLIM-UHFFFAOYSA-O HMDB41938 7009 InChI=1S/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15)/p+1 C07451 cpd04629 MNXM725766 Tizanidine Tizanidine C9H9ClN5S 254 ModelSEED 1 1 0 null 0 76.14 2.45997 5:13.22 4:-6.33;5:-6.48;13:-3.69;14:7.49;8:-0.75 null null null Clc1ccc2c(c1[NH+]=C1NCCN1)nsn2 XFYDIVBRZNQMJC-UHFFFAOYSA-O HMDB14835;HMDB60964 63629;9608 InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13)/p+1 C07452 cpd04630 MNXM52354 Epinine Epinine C9H14NO2 168 ModelSEED 1 1 0 null 0 -41.82 1.40692 11:12.74;9:8.69 10:10.25;9:-6.29;11:-6.25 null null null C[NH2+]CCc1ccc(c(c1)O)O NGKZFDYBISXGGS-UHFFFAOYSA-O HMDB32020;HMDB41888 10554 InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3/p+1 C07453 cpd04631 MNXM63793 N-Guanylhistamine N-Guanylhistamine C6H12N5 154 ModelSEED 1 1 0 null 0 45.9 1.87865 6:14.45 11:12.44;8:-1.39;4:6.48 null null null NC(=[NH2+])NCCc1c[nH]cn1 SDMTWUOOTPJPAH-UHFFFAOYSA-P 28021;21733;7293 InChI=1S/C6H11N5/c7-6(8)10-2-1-5-3-9-4-11-5/h3-4H,1-2H2,(H,9,11)(H4,7,8,10)/p+2 C07454 cpd04632 MNXM12469 Nitroglycerin Nitroglycerin C3H5N3O9 227 ModelSEED 0 1 0 null 0 10000000 10000000 14:-7.7;12:-6.62;10:-7.14 null null null O=N(=O)OC(CON(=O)=O)CON(=O)=O SNIOPGDIGTZGOP-UHFFFAOYSA-N HMDB14865 28787;25559;7595 InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2 C07455 CPD-143 cpd04633 MNXM58336 Isosorbide dinitrate Isosorbide dinitrate C6H8N2O8 236 ModelSEED 0 1 0 null 0 10000000 10000000 8:-3.68;5:-2.85;15:-7.69;12:-7.09 null null null O=N(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2ON(=O)=O MOYKHGMNXAOIAT-JGWLITMVSA-N HMDB15021 6061 InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1 C07456 cpd04634 MNXM57801 Amyl nitrite Amyl nitrite C5H11NO2 117 ModelSEED 0 1 0 null 0 10000000 10000000 7:-0.81 null null null CC(CCON=O)C OWFXIOWLTKNBAP-UHFFFAOYSA-N HMDB01382;HMDB15550 2691;55344 InChI=1S/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3 C07457 CPD-8140 cpd04635 MNXM725453 Sulfamine Sulfamine C6H8N2O2S 172 ModelSEED 0 1 0 null 0 10000000 10000000 3:10.45 11:2.27 null null null Nc1ccc(cc1)S(=O)(=O)N FDDDEECHVMSUSB-UHFFFAOYSA-N HMDB14404 45373;45370;9333 InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10) C07458 cpd04636 MNXM50544 Diclofenamide Diclofenamide C6H6Cl2N2O4S2 304 ModelSEED 0 1 0 null 0 10000000 10000000 9:9.51;12:8.64 null null null Clc1cc(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N GJQPMPFPNINLKP-UHFFFAOYSA-N HMDB15275 101085;4505;47477 InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14) C07459 cpd04637 MNXM46323 Chloraminophenamide Chloraminophenamide C6H8ClN3O4S2 285 ModelSEED 0 1 0 null 0 10000000 10000000 14:9.3;9:17.89;3:10.05 9:-0.83 null null null Nc1cc(Cl)c(cc1S(=O)(=O)N)S(=O)(=O)N IHJCXVZDYSXXFT-UHFFFAOYSA-N 3602 InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14) C07460 cpd04638 MNXM46492 Chlorothiazide Chlorothiazide C7H6ClN3O4S2 295 ModelSEED 0 1 0 null 0 10000000 10000000 15:9.17;8:7.1 6:-3.59 null null null Clc1cc2N=C[N-]S(=O)(=O)c2cc1S(=O)(=O)N JBMKAUGHUNFTOL-UHFFFAOYSA-N HMDB15018 3640;162615 InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) C07461 cpd04639 MNXM83636 Terfenadine Terfenadine C32H41NO2 471 ModelSEED 0 1 0 null 0 66.71 2.74619 26:14.46;20:13.08 20:-3.63;17:9.02;26:-3.04 null null null O[CH](c1ccc(cc1)C(C)(C)C)CCC[NH+]1CC[CH](CC1)C(c1ccccc1)(c1ccccc1)O GUGOEEXESWIERI-UHFFFAOYSA-O HMDB14486 9453 InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3/p+1 C07463 cpd04640 MNXM59026 Ketanserin Ketanserin C22H22FN3O3 395 ModelSEED 0 1 0 null 0 -25.24 2.94813 3:8.89;20:16.57 3:-0.76;15:7.37;22:-7.67;9:-8.69 null null null Fc1ccc(cc1)C(=O)[CH]1CC[NH+](CC1)CCn1c(=O)[nH]c2c(c1=O)cccc2 FPCCSQOGAWCVBH-UHFFFAOYSA-O 6123 InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)/p+1 C07464 cpd04641 MNXM80666 Remikiren Remikiren C33H50N4O6S 630 ModelSEED 0 1 0 null 0 10000000 10000000 28:12.97;8:13.71;2:16.06;16:15.36;14:14.76 2:-2.63;25:6.53;14:-3.21;16:-4.34;8:-3.32 null null null O=C([C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CS(=O)(=O)C(C)(C)C)Cc1ccccc1)N[C@H]([C@H]([C@H](C1CC1)O)O)CC1CCCCC1 UXIGZRQVLGFTOU-JOFXVPDFSA-N HMDB14357 8803 InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/t25-,27+,28+,29-,30+/m1/s1 C07465 cpd04642 MNXM52043 A 64662 A 64662 C35H57N6O6 657 ModelSEED 1 1 0 null 0 -90.22 2.99068 19:15.13;22:13.75;6:15.97;44:14.69;14:12.98;4:15.51 6:-2.63;10:6.53;22:-3.32;44:-3.1;19:-4.25;45:9.58 null null null COc1ccc(cc1)C[C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@H]([C@H](CC(C)C)O)O)CC1CCCCC1)Cc1c[nH]cn1)NC(=O)CC([NH3+])(C)C KQXVERRYBYGQJZ-WRPDIKACSA-O 4787 InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/p+1/t27-,28-,29-,30-,32+/m0/s1 C07466 cpd04643 MNXM52419 Eprosartan Eprosartan C23H22N2O4S 422 ModelSEED -2 1 0 null 0 -15.52 2.4098 20:3.63;29:4.31 25:-8.05;7:6.93 null null null CCCCc1ncc(n1Cc1ccc(cc1)C(=O)[O-])/C=C(/C(=O)[O-])\Cc1cccs1 OROAFUQRIXKEMV-LDADJPATSA-L HMDB15014 4814;94094 InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/p-2/b18-12+ C07467 cpd04644 MNXM45363 Candesartan Candesartan C24H19N6O3 439 ModelSEED -1 1 0 null 0 58.72 3.67756 14:2.97;29:4.99 7:1.71;30:-3.13;32:-0.88 null null null CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)c(ccc2)C(=O)[O-] BSLSLQSFLOCXQQ-UHFFFAOYSA-L HMDB14934 3347 InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H2,26,27,28,29,31,32)/p-2 C07468 cpd04645 MNXM57703 Irbesartan Irbesartan C25H28N6O 428 ModelSEED 0 1 0 null 0 100.91 4.46031 17:5.04 16:-0.9;14:-3.83;22:4.08 null null null CCCCC1=NC2(C(=O)N1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)CCCC2 YZTMOTXOTDTVTA-UHFFFAOYSA-N HMDB15163 5959 InChI=1S/C25H27N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3/q-1 C07469 cpd04647 MNXM61587 Methacholine Methacholine C8H18NO2 160 ModelSEED 1 1 0 null 0 -25.45 2.05697 11:-7.02 null null null C[CH](C[N+](C)(C)C)OC(=O)C NZWOPGCLSHLLPA-UHFFFAOYSA-N HMDB15654 6804 InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1 C07471 cpd04648 MNXM570945 Muscarine Muscarine C9H20NO2 174 ModelSEED 1 1 0 null 0 -11.98 2.2876 11:14.29 8:-3.28;11:-3.11 null null null O[C@@H]1C[C@H](O[C@H]1C)C[N+](C)(C)C UQOFGTXDASPNLL-XHNCKOQMSA-N 7034 InChI=1S/C9H20NO2/c1-7-9(11)5-8(12-7)6-10(2,3)4/h7-9,11H,5-6H2,1-4H3/q+1/t7-,8-,9+/m0/s1 C07473 cpd04649 MNXM30120 Pilocarpine Pilocarpine C11H16N2O2 208 ModelSEED 0 1 0 null 0 -9.26 1.49753 15:6.61;9:-7.08 null null null CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C QCHFTSOMWOSFHM-WPRPVWTQSA-N HMDB15217 39462;8207 InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1 C07474 cpd04650 MNXM9364 Lobeline Lobeline C22H27NO2 337 ModelSEED 0 1 0 null 0 37.74 1.92267 24:14.39;8:16 9:-8.25;11:8.07;24:-3.06 null null null O[C@H](c1ccccc1)C[C@@H]1CCC[C@@H]([NH+]1C)CC(=O)c1ccccc1 MXYUKLILVYORSK-HBMCJLEFSA-O 48723;43901;6509 InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/p+1/t19-,20+,21-/m0/s1 C07475 cpd04651 MNXM5467 hmccm 2-Hydroxy-5-methyl-cis,cis-muconate C7H6O5 170 ModelSEED -2 1 0 null 0 -162.27 1.15681 5:4.32;11:3.39;10:11.82 10:-6.17 null null null C[CH](C(=O)[O-])/C=C/C(=O)C(=O)[O-] PQXOJASKFLIATD-VOERYJCWSA-L 28249;1130;19613 InChI=1S/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-3,8H,1H3,(H,9,10)(H,11,12)/p-2/b4-2-,5-3+ C07478 hmccm cpd04652 MNXM4398 2omcm 2-Oxo-5-methyl-cis-muconate C7H6O5 170 ModelSEED -2 1 0 null 0 -166.66 0.665071 5:4;11:2.86 null null null C[CH](C(=O)[O-])/C=C\C(=O)C(=O)[O-] OQBDUIUEEGGDSS-IHWYPQMZSA-L 1243 InChI=1S/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-4H,1H3,(H,9,10)(H,11,12)/p-2/b3-2- C07479 2omcm cpd04653 MNXM905 Theobromine Theobromine C7H8N4O2 180 ModelSEED 0 1 0 null 0 -3.19 2.53769 10:8.23 3:-4.64;4:1.51;10:-6.31 null null null Cn1cnc2c1c(=O)[nH]c(=O)n2C YAPQBXQYLJRXSA-UHFFFAOYSA-N HMDB02825 28946;26939;39914;9521 InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) C07480 3-7-DIMETHYLXANTHINE cpd04654 MNXM680 Caffeine Caffeine C8H10N4O2 194 ModelSEED 0 1 0 null 0 9.08 2.84951 6:1.5;5:-4.7 null null null Cn1cnc2c1c(=O)n(C)c(=O)n2C RYYVLZVUVIJVGH-UHFFFAOYSA-N HMDB01847 40727 27732;22982;3295;41472 InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 C07481 1-3-7-TRIMETHYLXANTHINE cpd04655 MNXM158131 Montelukast Montelukast C35H35ClNO3S 584 ModelSEED -1 1 0 null 0 65.42 3.4795 38:4.44;41:14.54 27:3.53;41:-3 null null null [O-]C(=O)CC1(CS[C@@H](c2cccc(c2)/C=C/c2ccc3c(n2)cc(cc3)Cl)CCc2ccccc2C(O)(C)C)CC1 UCHDWCPVSPXUMX-TZIWLTJVSA-M HMDB14614 124928;49165;50730;49756;6992;94710 InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/p-1/b15-10+/t32-/m1/s1 C07482 cpd04656 MNXM89310 Zaleplon Zaleplon C17H15N5O 305 ModelSEED 0 1 0 null 0 101.46 5.61337 4:1.01;8:-5.48;16:-0.94 null null null CCN(c1cccc(c1)c1ccnc2n1ncc2C#N)C(=O)C HUNXMJYCHXQEGX-UHFFFAOYSA-N HMDB15097 10102 InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3 C07484 cpd04657 MNXM66108 Oxotremorine Oxotremorine C12H18N2O 206 ModelSEED 0 1 0 null 0 108.5 5.1263 11:6.38;1:-4.72 null null null O=C1CCCN1CC#CC[NH+]1CCCC1 RSDOPYMFZBJHRL-UHFFFAOYSA-O 7851 InChI=1S/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2/p+1 C07485 cpd04658 MNXM64920 Nordazepam Nordazepam C15H11ClN2O 270 ModelSEED 0 1 0 null 0 29.75 2.52967 10:11.45 4:2.85;10:-1.24 null null null O=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1 AKPLHCDWDRPJGD-UHFFFAOYSA-N HMDB60538;HMDB61094 111762;7624 InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19) C07486 C07486 cpd04659 MNXM13816 dmpp DMPP I 127 ModelSEED -1 1 0 null 0 10000000 10000000 1:-3.16 null null null C[N+]1(C)CCN(CC1)c1ccccc1.I XFZJGFIKQCCLGK-UHFFFAOYSA-M 4290 InChI=1S/C12H19N2.HI/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12;/h3-7H,8-11H2,1-2H3;1H/q+1;/p-1 C07488 cpd04660 MNXM55259 Glutethimide Glutethimide C13H15NO2 217 ModelSEED 0 1 0 null 0 -25.22 1.33689 8:11.39 8:-6.21 null null null CCC1(CCC(=O)NC1=O)c1ccccc1 JMBQKKAJIKAWKF-UHFFFAOYSA-N HMDB15505 5439 InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16) C07489 cpd04661 MNXM3152 Trichloroethanol Trichloroethanol C2H3Cl3O 148 ModelSEED 0 1 0 null 0 -49.41 0.94076 6:12.75 6:-3.78 null null null OCC(Cl)(Cl)Cl KPWDGTGXUYRARH-UHFFFAOYSA-N HMDB41796 28094;27098;9685 InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2 C07490 CPD-9673 cpd04662 MNXM45504 Carbaryl Carbaryl C12H11NO2 201 ModelSEED 0 1 0 null 0 -41.339 2.25823 13:14.77 13:-2.48 null null null CNC(=O)Oc1cccc2c1cccc2 CVXBEEMKQHEXEN-UHFFFAOYSA-N 3390 InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) C07491 cpd04663 MNXM12539 Oxcarbazepine Oxcarbazepine C15H12N2O2 252 ModelSEED 0 1 0 null 0 5.19 2.89769 17:15.96;5:10.91 17:-4.17;18:-8.46;4:-0.16 null null null O=C1Cc2ccccc2N(c2c1cccc2)C(=O)N CTRLABGOLIVAIY-UHFFFAOYSA-N HMDB14914 7824 InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19) C07492 cpd04664 MNXM6626 GP 47779 GP 47779 C15H14N2O2 254 ModelSEED 0 1 0 null 0 0.18 2.8838 15:14.16;12:15.96 15:-3.17;12:-4.08;2:0.37 null null null O[CH]1Cc2ccccc2N(c2c1cccc2)C(=O)N BMPDWHIDQYTSHX-UHFFFAOYSA-N HMDB60676 701 InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19) C07493 cpd04665 MNXM82424 Soman Soman C7H16FO2P 182 ModelSEED 0 1 0 null 0 10000000 10000000 10:-8.5 null null null C[CH](C(C)(C)C)OP(=O)(F)C GRXKLBBBQUKJJZ-UHFFFAOYSA-N 9195 InChI=1S/C7H16FO2P/c1-6(7(2,3)4)10-11(5,8)9/h6H,1-5H3 C07494 cpd04666 MNXM7304 Dihydroxycarbazepine Dihydroxycarbazepine C15H14N2O3 270 ModelSEED 0 1 0 null 0 -39.66 2.90566 19:14.36;12:15.96;15:13 2:0.11;19:-3.54;15:-3.54;12:-4.12 null null null O[CH]1c2ccccc2N(c2c([CH]1O)cccc2)C(=O)N PRGQOPPDPVELEG-UHFFFAOYSA-N 4592 InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20) C07495 cpd04667 MNXM7147 Carbamazepine epoxide Carbamazepine epoxide C15H12N2O2 252 ModelSEED 0 1 0 null 0 16.66 3.72388 18:15.96 10:0.11;4:-4.48;18:-3.75 null null null NC(=O)N1c2ccccc2[CH]2[CH](c3c1cccc3)O2 ZRWWEEVEIOGMMT-UHFFFAOYSA-N HMDB60658;HMDB60978 3388 InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) C07496 cpd04668 MNXM724928 Malathion Malathion C10H19O6PS2 330 ModelSEED 0 1 0 null 0 10000000 10000000 1:17.38 8:-7.42;9:-8.57;13:-6.81 null null null CCOC(=O)C[CH](C(=O)OCC)SP(=S)(OC)OC JXSJBGJIGXNWCI-UHFFFAOYSA-N HMDB14910 6651 InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3 C07497 CPD-13116 cpd04669 MNXM60985 Malaoxon Malaoxon C10H19O7PS 314 ModelSEED 0 1 0 null 0 10000000 10000000 1:16.92 8:-7.41;11:-8.36;13:-6.8 null null null CCOC(=O)C[CH](C(=O)OCC)SP(=O)(OC)OC WSORODGWGUUOBO-UHFFFAOYSA-N HMDB60627 6649 InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3 C07498 cpd04670 MNXM75002 Phenylethylmalonamide Phenylethylmalonamide C11H14N2O2 206 ModelSEED 0 1 0 null 0 -44.63 1.32768 8:16.03;10:16.03 8:-0.34;10:-1.08 null null null CCC(c1ccccc1)(C(=O)N)C(=O)N JFZHPFOXAAIUMB-UHFFFAOYSA-N 8097 InChI=1S/C11H14N2O2/c1-2-11(9(12)14,10(13)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,14)(H2,13,15) C07499 cpd04671 MNXM88857 Vigabatrin Vigabatrin C6H11NO2 129 ModelSEED 0 1 0 null 0 -61.36 0.510773 8:4.61 4:9.91 null null null [O-]C(=O)CC[CH]([NH3+])C=C PJDFLNIOAUIZSL-UHFFFAOYSA-N HMDB15212 63638;9979 InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9) C07500 VIGABATRIN cpd04672 MNXM5154 Felbamate Felbamate C11H14N2O4 238 ModelSEED 0 1 0 null 0 -135.2 1.51371 14:14.98;16:15.46 16:-1.21;14:-1.21 null null null NC(=O)OCC(c1ccccc1)COC(=O)N WKGXYQFOCVYPAC-UHFFFAOYSA-N HMDB15084 4995;250451 InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15) C07501 cpd04673 MNXM87463 Topiramate Topiramate C12H21NO8S 339 ModelSEED 0 1 0 null 0 10000000 10000000 22:10.54 3:-7.94;11:-4.8;4:-3.49;6:-4.11;10:-6.16 null null null NS(=O)(=O)OC[C@]12OC[C@@H]3[C@H]([C@@H]2OC(O1)(C)C)OC(O3)(C)C KJADKKWYZYXHBB-XBWDGYHZSA-N HMDB05034 63631;9633 InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1 C07502 cpd04674 MNXM87190 Tiagabine Tiagabine C20H24NO2S2 374 ModelSEED -1 1 0 null 0 49.54 2.88685 24:3.59 6:-7.79;17:9.26;8:-8.45 null null null [O-]C(=O)[C@@H]1CCC[NH+](C1)CC/C=C(/c1sccc1C)\c1sccc1C PBJUNZJWGZTSKL-MRXNPFEDSA-N HMDB15042 85387;9586 InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1 C07503 cpd04675 MNXM89446 Zonisamide Zonisamide C8H8N2O3S 212 ModelSEED 0 1 0 null 0 10000000 10000000 13:9.54 5:-1.76 null null null NS(=O)(=O)Cc1noc2c1cccc2 UBQNRHZMVUUOMG-UHFFFAOYSA-N HMDB15045 10127;139857 InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12) C07504 cpd04676 MNXM52724 Ethosuximide Ethosuximide C7H11NO2 141 ModelSEED 0 1 0 null 0 -63.65 1.01874 6:9.53 6:-6.2 null null null CC1(CC)CC(=O)NC1=O HAPOVYFOVVWLRS-UHFFFAOYSA-N HMDB14731 4887;131811 InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10) C07505 cpd04677 MNXM78198 Propantheline Propantheline C23H30NO3 368 ModelSEED 1 1 0 null 0 16.01 3.51716 1:18.1 11:-8.85;10:-7.19 null null null O=C([CH]1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C VVWYOYDLCMFIEM-UHFFFAOYSA-N HMDB14920 8481 InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1 C07506 cpd04678 MNXM108008 Pirenzepine Pirenzepine C19H21N5O2 351 ModelSEED 0 1 0 null 0 88.78 3.39872 5:14.88 23:7.59;15:0.94;20:-0.13;5:-1.14 null null null C[NH+]1CCN(CC1)CC(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2 RMHMFHUVIITRHF-UHFFFAOYSA-O HMDB14808 8247 InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)/p+1 C07508 cpd04679 MNXM50299 Diacetylmonoxime Diacetylmonoxime C4H7NO2 101 ModelSEED 0 1 0 null 0 -48.42 3.25198 7:12.42 7:-3.93;3:3.66 null null null [O-]/N=C(/C(=O)C)\C FSEUPUDHEBLWJY-HWKANZROSA-M 4480 InChI=1S/C4H7NO2/c1-3(5-7)4(2)6/h7H,1-2H3/p-1/b5-3+ C07509 cpd04680 MNXM56411 Hexamethonium Hexamethonium C12H30N2 202 ModelSEED 2 1 0 null 0 110.62 3.9503 null null null C[N+](CCCCCC[N+](C)(C)C)(C)C VZJFGSRCJCXDSG-UHFFFAOYSA-N 5700 InChI=1S/C12H30N2/c1-13(2,3)11-9-7-8-10-12-14(4,5)6/h7-12H2,1-6H3/q+2 C07510 cpd04681 MNXM61254 Versamine Versamine C11H22N 168 ModelSEED 1 1 0 null 0 10000000 10000000 11:10.88 null null null C[NH2+]C1(C)[CH]2CC[CH](C1(C)C)C2 IMYZQPCYWPFTAG-UHFFFAOYSA-O HMDB14795 6706 InChI=1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3/p+1 C07511 cpd04682 MNXM83858 Tetraethylammonium Tetraethylammonium C8H20N 130 ModelSEED 1 1 0 null 0 53.28 2.00956 null null null CC[N+](CC)(CC)CC CBXCPBUEXACCNR-UHFFFAOYSA-N 44296;44295;9478 InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1 C07512 CPD-19542 cpd04683 MNXM61666 Methoxamine Methoxamine C11H18NO3 212 ModelSEED 1 1 0 null 0 -59.3 1.40851 12:13.66 7:-6.02;12:-3.39;9:-6.74;15:9.28 null null null COc1ccc(c(c1)[CH]([CH]([NH3+])C)O)OC WJAJPNHVVFWKKL-UHFFFAOYSA-O HMDB14861 6839 InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3/p+1 C07513 cpd04684 MNXM97638 Amphetamine Amphetamine C9H14N 136 ModelSEED 1 1 0 null 0 28.4 0.826731 10:10.01 null null null C[CH](Cc1ccccc1)[NH3+] KWTSXDURSIMDCE-UHFFFAOYSA-O HMDB12128;HMDB14328 132233;2679;51062;42724;35339;42720 InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/p+1 C07514 CPD-7659 cpd04685 MNXM4005 Halothane Halothane C2HBrClF3 197 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cl[CH](C(F)(F)F)Br BCQZXOMGPXTTIC-UHFFFAOYSA-N HMDB15290 40795 5615 InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H C07515 cpd04686 MNXM52081 Enflurane Enflurane C3H2ClF5O 184 ModelSEED 0 1 0 null 0 10000000 10000000 3:-7.02 null null null FC(OC([CH](Cl)F)(F)F)F JPGQOUSTVILISH-UHFFFAOYSA-N HMDB14373 4792 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H C07516 cpd04687 MNXM61684 Methoxyflurane Methoxyflurane C3H4Cl2F2O 164 ModelSEED 0 1 0 null 0 10000000 10000000 3:-4.76 null null null COC(C(Cl)Cl)(F)F RFKMCNOHBTXSMU-UHFFFAOYSA-N HMDB15162 6843 InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3 C07517 cpd04688 MNXM57946 Isoflurane Isoflurane C3H2ClF5O 184 ModelSEED 0 1 0 null 0 10000000 10000000 6:-5.71 null null null FC(O[CH](C(F)(F)F)Cl)F PIWKPBJCKXDKJR-UHFFFAOYSA-N HMDB14891 6015 InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H C07518 cpd04689 MNXM49172 Desflurane Desflurane C3H2F6O 168 ModelSEED 0 1 0 null 0 10000000 10000000 6:-6.18 null null null FC(O[CH](C(F)(F)F)F)F DPYMFVXJLLWWEU-UHFFFAOYSA-N HMDB15320 4445 InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H C07519 cpd04690 MNXM81949 Sevoflurane Sevoflurane C4H3F7O 200 ModelSEED 0 1 0 null 0 10000000 10000000 4:-4.52 null null null FCOC(C(F)(F)F)C(F)(F)F DFEYYRMXOJXZRJ-UHFFFAOYSA-N HMDB15366 9130 InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2 C07520 cpd04691 MNXM161589 Thiopental Thiopental C11H18N2O2S 242 ModelSEED 0 1 0 null 0 10000000 10000000 6:7.2;8:10.72 8:-5.09;6:-5.09 null null null CCC[CH](C1(CC)C(=O)NC(=S)NC1=O)C IUJDSEJGGMCXSG-UHFFFAOYSA-M HMDB14737 102166;9560;61485 InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/p-1 C07521 cpd04692 MNXM52874 Etomidate Etomidate C14H16N2O2 244 ModelSEED 0 1 0 null 0 7.09 1.48783 16:-8.53;8:4.54 null null null CCOC(=O)c1cncn1[C@@H](c1ccccc1)C NPUKDXXFDDZOKR-LLVKDONJSA-N HMDB14437 4910;129090 InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1 C07522 cpd04693 MNXM21246 Propofol Propofol C12H18O 178 ModelSEED 0 1 0 null 0 -10.3 1.16739 6:10.98 6:-4.98 null null null CC(c1cccc(c1O)C(C)C)C OLBCVFGFOZPWHH-UHFFFAOYSA-N HMDB14956 44915;44914;8495 InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3 C07523 CPD-11437 cpd04694 MNXM62123 Midazolam Midazolam C18H13ClFN3 325 ModelSEED 0 1 0 null 0 74.82 3.35798 5:3.48;21:6.57 null null null Clc1ccc2c(c1)C(=NCc1n2c(C)nc1)c1ccccc1F DDLIGBOFAVUZHB-UHFFFAOYSA-N HMDB14821 6931 InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 C07524 cpd04695 MNXM59025 Ketamine Ketamine C13H17ClNO 238 ModelSEED 1 1 0 null 0 18.33 1.71822 8:18.78 5:8.07;9:-8.01 null null null C[NH2+]C1(CCCCC1=O)c1ccccc1Cl YQEZLKZALYSWHR-UHFFFAOYSA-O HMDB15352 6121;138833 InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/p+1 C07525 cpd04696 MNXM83767 Tetracaine Tetracaine C15H25N2O2 265 ModelSEED 1 1 0 null 0 -20.08 1.69822 6:-8.55;13:8.42;12:3.48 null null null CCCCNc1ccc(cc1)C(=O)OCC[NH+](C)C GKCBAIGFKIBETG-UHFFFAOYSA-O 9468;132027 InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3/p+1 C07526 cpd04697 MNXM43556 Benzocaine Benzocaine C9H11NO2 165 ModelSEED 0 1 0 null 0 -43.22 1.03891 12:2.78;6:-8.13 null null null CCOC(=O)c1ccc(cc1)N BLFLLBZGZJTVJG-UHFFFAOYSA-N HMDB04992 116735;3030 InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 C07527 cpd04698 MNXM61424 Mepivacaine Mepivacaine C15H22N2O 246 ModelSEED 0 1 0 null 0 32.15 1.72984 2:12.77 13:6.95;2:-0.5 null null null C[NH+]1CCCC[CH]1C(=O)Nc1c(C)cccc1C INWLQCZOYSRPNW-UHFFFAOYSA-O HMDB15096 6759;247981 InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)/p+1 C07528 cpd04699 MNXM152961 Marcaine Marcaine C18H28N2O 288 ModelSEED 0 1 0 null 0 37.01 1.74978 7:12.77 2:7.7;7:-0.5 null null null CCCC[NH+]1CCCC[CH]1C(=O)Nc1c(C)cccc1C LEBVLXFERQHONN-UHFFFAOYSA-O HMDB14442 3215;250882;77431;77455;77457 InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/p+1 C07529 cpd04700 MNXM52846 Etidocaine Etidocaine C17H29N2O 277 ModelSEED 1 1 0 null 0 12.25 1.8151 2:12.77 13:8.29;2:-0.5 null null null CCC[NH+]([CH](C(=O)Nc1c(C)cccc1C)CC)CC VTUSIVBDOCDNHS-UHFFFAOYSA-O 4904;106883 InChI=1S/C17H28N2O/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5/h9-11,15H,6-8,12H2,1-5H3,(H,18,20)/p+1 C07530 cpd04701 MNXM95632 Prilocaine Prilocaine C13H21N2O 221 ModelSEED 1 1 0 null 0 4.74 1.45066 2:12.66 12:8.81;2:-0.61 null null null CCC[NH2+][CH](C(=O)Nc1ccccc1C)C MVFGUOIZUNYYSO-UHFFFAOYSA-O HMDB14888 8404;308749 InChI=1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16)/p+1 C07531 cpd04702 MNXM160884 Ropivacaine Ropivacaine C17H26N2O 274 ModelSEED 0 1 0 null 0 35.39 1.73873 7:12.77 2:7.52;7:-0.5 null null null CCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C ZKMNUMMKYBVTFN-UHFFFAOYSA-O HMDB14441 60802;8890;718203 InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/p+1 C07532 cpd04703 MNXM78015 Prenalterol Prenalterol C12H20NO3 226 ModelSEED 1 1 0 null 0 -60.53 1.38797 10:10.11;12:14.37 4:-6.68;12:-3.07;13:9.47;10:-5.89 null null null O[C@@H](C[NH2+]C(C)C)COc1ccc(cc1)O ADUKCCWBEDSMEB-NSHDSACASA-O 8391 InChI=1S/C12H19NO3/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12/h3-6,9,11,13-15H,7-8H2,1-2H3/p+1/t11-/m0/s1 C07533 cpd04704 MNXM33654 Ethinylestradiol Ethinylestradiol C20H24O2 296 ModelSEED 0 1 0 null 0 81.09 6.83329 22:17.59;21:10.33 22:-1.66;21:-5.45 null null null C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O BFPYWIDHMRZLRN-SLHNCBLASA-N HMDB01926;HMDB61097 4903 InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1 C07534 cpd04705 MNXM3216 Benzpyrene Benzpyrene C20H12 252 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3 FMMWHPNWAFZXNH-UHFFFAOYSA-N HMDB62469 29865;22716;3045 InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H C07535 C07535 cpd04706 MNXM41921 Amobarbital Amobarbital C11H18N2O3 226 ModelSEED 0 1 0 null 0 -87.79 1.26309 6:13.34;14:9.33 6:-5.74;8:-2.97;14:-5.28 null null null CCC1(CCC(C)C)C(=O)NC(=O)NC1=O VIROVYVQCGLCII-UHFFFAOYSA-N HMDB15440 2673 InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) C07536 CPD-5742 cpd04707 MNXM52832 Ethylmorphine Ethylmorphine C19H23NO3 313 ModelSEED 0 1 0 null 0 10000000 10000000 18:13.93 18:-3.27;20:-6.79;16:8.49;10:-8.08 null null null CCOc1ccc2c3c1O[C@@H]1[C@@]43CC[NH+]([C@H](C2)[C@@H]4C=C[C@@H]1O)C OGDVEMNWJVYAJL-LEPYJNQMSA-O HMDB15509 4902 InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3/p+1/t12-,13+,14-,18-,19-/m0/s1 C07537 cpd04708 MNXM43645 Benzfetamine Benzfetamine C17H22N 240 ModelSEED 1 1 0 null 0 79.72 1.9695 8:9.8 null null null C[NH+]([CH](Cc1ccccc1)C)Cc1ccccc1 YXKTVDFXDRQTKV-HNNXBMFYSA-O HMDB15003 3044 InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/p+1/t15-/m0/s1 C07538 CPD-10530 cpd04709 MNXM41863 Aminopyrine Aminopyrine C13H17N3O 231 ModelSEED 0 1 0 null 0 63.05 2.09825 8:-4.56;7:-8.35;15:0.68 null null null CN(c1c(C)n(n(c1=O)c1ccccc1)C)C RMMXTBMQSGEXHJ-UHFFFAOYSA-N HMDB15493 160246 InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 C07539 cpd04710 MNXM38874 6-Methylergoline 6-Methylergoline C15H18N2 226 ModelSEED 0 1 0 null 0 10000000 10000000 9:17.35 3:-4.49;14:9.21 null null null C[NH+]1CCC[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3 NNDATQSUZGLGQT-BXUZGUMPSA-O 2215 InChI=1S/C15H18N2/c1-17-7-3-5-11-12-4-2-6-13-15(12)10(9-16-13)8-14(11)17/h2,4,6,9,11,14,16H,3,5,7-8H2,1H3/p+1/t11-,14-/m1/s1 C07540 cpd04711 MNXM60728 Lysergic acid Lysergic acid C16H15N2O2 267 ModelSEED -1 1 0 null 0 10000000 10000000 19:3.65;9:17.03 14:8.26;3:-6.3 null null null C[NH+]1C[CH](C=C2[C@H]1Cc1c[nH]c3c1c2ccc3)C(=O)[O-] ZAGRKAFMISFKIO-QMTHXVAHSA-N 6604 InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14-/m1/s1 C07541 CPD-12364 cpd04712 MNXM60729 LSD LSD C20H25N3O 323 ModelSEED 0 1 0 null 0 10000000 10000000 9:17.02 14:7.98;3:-6.3;19:-0.47 null null null CCN(C(=O)[C@H]1C[NH+](C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)CC VAYOSLLFUXYJDT-RDTXWAMCSA-O 6605 InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/p+1/t14-,18-/m1/s1 C07542 CPD-14458 cpd04713 MNXM125353 Ergonovine Ergonovine C19H23N3O2 325 ModelSEED 0 1 0 null 0 10000000 10000000 13:17.02;17:15.65;24:15.18 24:-2.72;17:-0.75;8:7.93;15:-6.3 null null null OC[C@@H](NC(=O)[C@H]1C[NH+](C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)C WVVSZNPYNCNODU-XTQGRXLLSA-O HMDB15383 4822;296351 InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/p+1/t11-,13+,17+/m0/s1 C07543 CPD-14457 cpd04714 MNXM17562 Ergotamine Ergotamine C33H35N5O5 581 ModelSEED 0 1 0 null 0 10000000 10000000 20:14.18;43:9.91;11:17.03 43:-5.03;20:-5.96;3:-6.55;13:7.78;22:-5.95;28:-4.68 null null null O=C([C@H]1C[NH+](C)[CH]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@]1(C)O[C@@]2(N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1[CH]2CCC1)O XCGSFFUVFURLIX-VFGNJEKYSA-O HMDB14834 64318 InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/p+1/t21-,25-,26+,27+,32-,33+/m1/s1 C07544 CPD-12363 cpd04715 MNXM41286 alpha-Ergocryptine alpha-Ergocryptine C32H41N5O5 575 ModelSEED 0 1 0 null 0 10000000 10000000 5:9.91;16:14.26;41:17.03 5:-5.03;16:-6;4:-5.96;37:-6.55;30:7.78;8:-4.68 null null null CC(C[C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@@](O2)(NC(=O)[C@H]1C[NH+](C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)C(C)C)O)C YDOTUXAWKBPQJW-NSLWYYNWSA-O 10276 InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/p+1/t20-,24-,25+,26+,31-,32+/m1/s1 C07545 cpd04716 MNXM82901 Suxamethonium Suxamethonium C14H30N2O4 290 ModelSEED 2 1 0 null 0 -39.98 4.03945 6:19.44 11:-7.37;7:-6.75 null null null O=C(OCC[N+](C)(C)C)CCC(=O)OCC[N+](C)(C)C AXOIZCJOOAYSMI-UHFFFAOYSA-N HMDB14347 45652;133060;45650;9311 InChI=1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2 C07546 cpd04717 MNXM13197 Tubocurarine Tubocurarine C37H42N2O6 610 ModelSEED 2 1 0 null 0 10000000 10000000 22:8.59;14:9.16 25:8.05;24:-9.22;42:-6.97;22:-6.32;14:-5.46;17:-6.37 null null null COc1cc2CC[NH+]([C@H]3c2cc1Oc1cc(ccc1O)C[C@@H]1c2c(CC[N+]1(C)C)cc(c(c2Oc1ccc(C3)cc1)[O-])OC)C JFJZZMVDLULRGK-URLMMPGGSA-P HMDB15330 9774 InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+2/t28-,29+/m0/s1 C07547 cpd04718 MNXM42961 Atracurium Atracurium C53H72N2O12 928 ModelSEED 2 1 0 null 0 10000000 10000000 28:-5.69;60:-7.4;30:-6.41;19:-6.1;57:-7.08;15:-6.73 null null null COc1cc2c(cc1OC)CC[N+]([CH]2Cc1ccc(c(c1)OC)OC)(C)CCC(=O)OCCCCCOC(=O)CC[N+]1(C)CCc2c([CH]1Cc1ccc(c(c1)OC)OC)cc(c(c2)OC)OC YXSLJKQTIDHPOT-UHFFFAOYSA-N HMDB14870 2914;340391;406485 InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2 C07548 cpd04719 MNXM51581 Doxacurium Doxacurium C56H78N2O16 1034 ModelSEED 2 1 0 null 0 10000000 10000000 35:19.46 21:-6.27;65:-7.12;30:-6.83;68:-6.56;29:-5.88;69:-7.52 null null null COc1c(OC)cc2c(c1OC)[CH](Cc1cc(OC)c(c(c1)OC)OC)[N+](CC2)(C)CCCOC(=O)CCC(=O)OCCC[N+]1(C)CCc2c([CH]1Cc1cc(OC)c(c(c1)OC)OC)c(OC)c(c(c2)OC)OC HMDB15266 4706 C07549 cpd04720 MNXM62252 Mivacurium Mivacurium C58H80N2O14 1028 ModelSEED 2 1 0 null 0 10000000 10000000 65:-7.2;22:-6.12;62:-6.92;68:-6.66;18:-6.4;26:-5.72 null null null COc1cc2c(cc1OC)CC[N+]([C@@H]2Cc1cc(OC)c(c(c1)OC)OC)(C)CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc2c([C@H]1Cc1cc(OC)c(c(c1)OC)OC)cc(c(c2)OC)OC ILVYCEVXHALBSC-OTBYEXOQSA-N HMDB15357 6958 InChI=1S/C58H80N2O14/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10/h13-14,31-38,45-46H,15-30H2,1-12H3/q+2/b14-13+/t45-,46-,59?,60?/m1/s1 C07550 cpd04721 MNXM67567 Pancuronium Pancuronium C35H60N2O4 572 ModelSEED 2 1 0 null 0 10000000 10000000 26:-7.32;40:-6.72 null null null CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]1(C)CCCCC1)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1OC(=O)C)[N+]1(C)CCCCC1)C GVEAYVLWDAFXET-XGHATYIMSA-N HMDB15430 7907;406486 InChI=1S/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1 C07551 cpd04722 MNXM40638 Aldrin Aldrin C12H8Cl6 362 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC1=C(Cl)[C@@]2(C([C@]1(Cl)[C@@H]1[C@H]2[C@@H]2C[C@@H]1C=C2)(Cl)Cl)Cl QBYJBZPUGVGKQQ-SJJAEHHWSA-N 2564 InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5+,6+,7-,10+,11- C07552 cpd04723 MNXM88755 Vecuronium Vecuronium C34H58N2O4 558 ModelSEED 2 1 0 null 0 10000000 10000000 39:-7.6;21:-6.89;31:9.65 null null null CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[NH+]1CCCCC1)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1OC(=O)C)[N+]1(C)CCCCC1)C BGSZAXLLHYERSY-XQIGCQGXSA-O HMDB15432 9939 InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/p+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1 C07553 cpd04724 MNXM76900 Pipecuronium Pipecuronium C35H62N4O4 602 ModelSEED 2 1 0 null 0 10000000 10000000 29:5.31;25:-7.76;15:4.71;38:-7.16 null null null CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N1CC[N+](CC1)(C)C)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1OC(=O)C)N1CC[N+](CC1)(C)C)C OWWLUIWOFHMHOQ-XGHATYIMSA-N HMDB15431 8230 InChI=1S/C35H62N4O4/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36/h26-33H,9-23H2,1-8H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1 C07554 cpd04725 MNXM37660 p-Nitroanisole p-Nitroanisole C7H7NO3 153 ModelSEED 0 1 0 null 0 10000000 10000000 10:-6.36 null null null COc1ccc(cc1)N(=O)=O BNUHAJGCKIQFGE-UHFFFAOYSA-N 1911 InChI=1S/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3 C07555 CPD-17561 cpd04726 MNXM81059 Rocuronium Rocuronium C32H54N2O4 530 ModelSEED 2 1 0 null 0 10000000 10000000 18:14.65 18:-2.95;19:7.96;27:-7.31;36:-6.71 null null null C=CC[N+]1(CCCC1)[C@H]1C[C@@H]2[C@]([C@H]1OC(=O)C)(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H]([C@H](C2)O)[NH+]1CCOCC1 YXRDKMPIGHSVRX-OOJCLDBCSA-O HMDB14866 8884;340257 InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/p+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1 C07556 cpd04727 MNXM34397 TCDD TCDD C12H4Cl4O2 320 ModelSEED 0 1 0 null 0 -24.28 3.79421 3:-9.09 null null null Clc1cc2Oc3cc(Cl)c(cc3Oc2cc1Cl)Cl HGUFODBRKLSHSI-UHFFFAOYSA-N 28119;19302;869 InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H C07557 cpd04728 MNXM61652 Methitural Methitural C12H20N2O2S2 288 ModelSEED 0 1 0 null 0 10000000 10000000 6:7.2;8:10.72 8:-5.09;6:-5.09 null null null CCC[CH](C1(CCSC)C(=O)NC(=S)NC1=O)C KEMCRVSPPRNENL-UHFFFAOYSA-M 6831 InChI=1S/C12H20N2O2S2/c1-4-5-8(2)12(6-7-18-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)/p-1 C07558 cpd04729 MNXM46510 Chlorphentermine Chlorphentermine C10H15ClN 184 ModelSEED 1 1 0 null 0 21.43 1.03684 5:10.24 null null null CC(Cc1ccc(cc1)Cl)([NH3+])C ZCKAMNXUHHNZLN-UHFFFAOYSA-O 3646 InChI=1S/C10H14ClN/c1-10(2,12)7-8-3-5-9(11)6-4-8/h3-6H,7,12H2,1-2H3/p+1 C07559 cpd04730 MNXM61632 Methaqualone Methaqualone C16H14N2O 250 ModelSEED 0 1 0 null 0 51.6 2.07523 1:-1.53;9:-4.15 null null null Cc1nc2ccccc2c(=O)n1c1ccccc1C JEYCTXHKTXCGPB-UHFFFAOYSA-N 6821 InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3 C07560 cpd04731 MNXM3103 Tetrachloromethane Tetrachloromethane CCl4 152 ModelSEED 0 1 0 null 0 -10.8 1.9008 null null null ClC(Cl)(Cl)Cl VZGDMQKNWNREIO-UHFFFAOYSA-N HMDB31330 40887 27385;23015;3400 InChI=1S/CCl4/c2-1(3,4)5 C07561 CPD-842 cpd04732 MNXM81094 Ropinirole Ropinirole C16H25N2O 261 ModelSEED 1 1 0 null 0 18.16 1.9994 7:12.67;4:15.36 7:-0.7;13:10.17 null null null CCC[NH+](CCC)CCc1cccc2c1CC(=O)N2 UHSKFQJFRQCDBE-UHFFFAOYSA-O HMDB14413 8888 InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)/p+1 C07564 cpd04733 MNXM7574 Acetanilide Acetanilide C8H9NO 135 ModelSEED 0 1 0 null 0 -4.25 1.01621 4:13.53 4:-0.5 null null null null FZERHIULMFGESH-UHFFFAOYSA-N HMDB01250 28884;22164;7331 InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) C07565 N-ACETYLARYLAMINE cpd04734 MNXM76612 Pimozide Pimozide C28H29F2N3O 461 ModelSEED 0 1 0 null 0 33.68 3.97321 30:12.05 30:-1.21;19:8.38;25:-2.57 null null null Fc1ccc(cc1)[CH](c1ccc(cc1)F)CCC[NH+]1CC[CH](CC1)n1c(=O)[nH]c2c1cccc2 YVUQSNJEYSNKRX-UHFFFAOYSA-O HMDB15232 8212 InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)/p+1 C07566 cpd04735 MNXM81915 Sertindole Sertindole C24H26ClFN4O 440 ModelSEED 0 1 0 null 0 77.67 3.4632 29:14.36 17:8.59;1:-8.04;29:-0.54;25:-2.29 null null null Clc1ccc2c(c1)c(cn2c1ccc(cc1)F)[CH]1CC[NH+](CC1)CCN1CCNC1=O GZKLJWGUPQBVJQ-UHFFFAOYSA-O HMDB15618 9122 InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)/p+1 C07567 cpd04736 MNXM89410 Ziprasidone Ziprasidone C21H21ClN4OS 412 ModelSEED 0 1 0 null 0 102.94 3.4396 25:15.29;26:12.62 26:-0.75;15:7.09;4:2.03 null null null O=C1Nc2c(C1)cc(c(c2)Cl)CC[NH+]1CCN(CC1)c1nsc2c1cccc2 MVWVFYHBGMAFLY-UHFFFAOYSA-O HMDB14391 10119 InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)/p+1 C07568 cpd04737 MNXM38942 Propylthiouracil Propylthiouracil C7H10N2OS 170 ModelSEED 0 1 0 null 0 10000000 10000000 3:15.09;8:8.09 8:-4.12;3:-1.73 null null null CCCc1cc(O)nc(=S)[nH]1 KNAHARQHSZJURB-UHFFFAOYSA-N HMDB14690 8502 InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11) C07569 CPD-11429 cpd04738 MNXM62224 Mirtazapine Mirtazapine C17H19N3 265 ModelSEED 0 1 0 null 0 140.43 3.06141 15:5.42;18:7.12 null null null CN1CCN2[CH](C1)c1ccccc1Cc1c2nccc1 RONZAEMNMFQXRA-UHFFFAOYSA-N HMDB14514 6950 InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 C07570 cpd04739 MNXM53718 Fluvoxamine Fluvoxamine C15H22F3N2O2 319 ModelSEED 1 1 0 null 0 10000000 10000000 17:9.36;21:-2.67;13:2.52 null null null COCCCC/C(=N\OCC[NH3+])/c1ccc(cc1)C(F)(F)F CJOFXWAVKWHTFT-XSFVSMFZSA-O HMDB14322 5138 InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/p+1/b20-14+ C07571 cpd04740 MNXM31810 Citalopram Citalopram C20H22FN2O 325 ModelSEED 1 1 0 null 0 22.21 5.62903 22:9.78;3:-3.46 null null null N#Cc1ccc2c(c1)COC2(CCC[NH+](C)C)c1ccc(cc1)F WSEQXVZVJXJVFP-UHFFFAOYSA-O HMDB05038 77397;77408 InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/p+1 C07572 cpd04741 MNXM78168 Prontosil Prontosil C12H13N5O2S 291 ModelSEED 0 1 0 null 0 10000000 10000000 16:9.59;14:19.26 20:3.43;2:-5.36;14:-1.97;5:0.59 null null null Nc1ccc(c(c1)N)/N=N/c1ccc(cc1)S(=O)(=O)N ABBQGOCHXSPKHJ-WUKNDPDISA-N 8464 InChI=1S/C12H13N5O2S/c13-8-1-6-12(11(14)7-8)17-16-9-2-4-10(5-3-9)20(15,18)19/h1-7H,13-14H2,(H2,15,18,19)/b17-16+ C07573 cpd04742 MNXM83358 Tartrazine Tartrazine C16H9N4O9S2 465 ModelSEED -3 1 0 null 0 -235.775 6.81308 31:-2.59;7:12.62;17:1.78;22:-2.09 1:-9.92;15:-3.13;4:-8.17 null null null [O-]C(=O)C1=NN(C(=O)[CH]1/N=N/c1ccc(cc1)S(=O)(=O)[O-])c1ccc(cc1)S(=O)(=O)[O-].[Na].[Na].[Na] UJMBCXLDXJUMFB-GLCFPVLVSA-K 9405 InChI=1S/C16H12N4O9S2.3Na/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3/b18-17+;;; C07574 CPD-10425 cpd04743 MNXM74899 Phencyclidine Phencyclidine C17H25N 243 ModelSEED 0 1 0 null 0 92.67 2.69445 3:10.64 null null null C1CCC(CC1)(c1ccccc1)[NH+]1CCCCC1 JTJMJGYZQZDUJJ-UHFFFAOYSA-O 8058 InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2/p+1 C07575 cpd04744 MNXM12807 Psilocybin Psilocybin C12H17N2O4P 284 ModelSEED 0 1 0 null 0 -182.89 1.95975 16:6.2;15:1.23;5:17.31 14:9.54 null null null C[NH+](CCc1c[nH]c2c1c(ccc2)OP(=O)([O-])[O-])C QVDSEJDULKLHCG-UHFFFAOYSA-M 8614 InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)/p-1 C07576 cpd04745 MNXM36076 3,4-Methylenedioxymethamphetamine 3,4-Methylenedioxymethamphetamine C11H16NO2 194 ModelSEED 1 1 0 null 0 -29.39 2.44076 6:-7.17;4:-9.36;12:10.14 null null null C[NH2+][CH](Cc1ccc2c(c1)OCO2)C SHXWCVYOXRDMCX-UHFFFAOYSA-O 1391 InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3/p+1 C07577 cpd04746 MNXM103492 Cannabidiol Cannabidiol C21H30O2 314 ModelSEED 0 1 0 null 0 8.96 1.68584 13:10.83;11:8.78 11:-6.07;13:-6.07 null null null CCCCCc1cc(O)c(c(c1)O)[CH]1C=C(C)CC[C@H]1C(=C)C QHMBSVQNZZTUGM-ZWKOTPCHSA-N 69478;3358 InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1 C07578 CPD-7173 cpd04747 MNXM45390 Cannabinol Cannabinol C21H26O2 310 ModelSEED 0 1 0 null 0 -6.47 2.93263 13:9.02 13:-6.11;10:-6.74 null null null CCCCCc1cc(O)c2c(c1)OC(c1c2cc(C)cc1)(C)C VBGLYOIFKLUMQG-UHFFFAOYSA-N 3360 InChI=1S/C21H26O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,22H,5-8H2,1-4H3 C07580 cpd04748 MNXM79654 Pteridine Pteridine C6H4N4 132 ModelSEED 0 1 0 null 0 80.02 3.20058 6:-6.17;4:-2.21;7:2.47 null null null c1ncc2c(n1)nccn2 CPNGPNLZQNNVQM-UHFFFAOYSA-N 27601;26372;8626 InChI=1S/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H C07581 CPD-15307;PTERIDINE-RING cpd04749 MNXM10165 Pteroic acid Pteroic acid C14H11N6O3 311 ModelSEED -1 1 0 null 0 11.37 3.36425 22:4.73;9:8.07 6:2.84;9:-8.8;3:-3.44;14:1.68;8:-6.56 null null null [O-]C(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)[nH]c(n2)N JOAQINSXLLMRCV-UHFFFAOYSA-M 26376;27623;45142;8628;37055;37066;37078;38793;37074;38794;26378;40856;37053;40849 InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/p-1 C07582 PTEROATE cpd04750 MNXM74913 Phenindione Phenindione C15H10O2 222 ModelSEED 0 1 0 null 0 6.4 1.95529 1:4.88 8:-7.5;10:-8.57 null null null O=C1[C-](c2ccccc2)C(=O)c2c1cccc2 UQHSNYDGEQJACR-UHFFFAOYSA-N HMDB14641 8066 InChI=1S/C15H9O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9H/q-1 C07584 cpd04751 MNXM6337 N-Acetylisoniazid N-Acetylisoniazid C8H9N3O2 179 ModelSEED 0 1 0 null 0 -21.84 1.92123 9:9.45;5:15.07 5:-0.7;10:3.19;9:-2.51 null null null O=C(c1ccncc1)NNC(=O)C CVBGNAKQQUWBQV-UHFFFAOYSA-N HMDB41821 7207 InChI=1S/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13) C07585 cpd04752 MNXM53225 Fenofibrate Fenofibrate C20H21ClO4 360 ModelSEED 0 1 0 null 0 -72.54 1.98639 20:-8.02;14:-6.63;6:-7.43 null null null CC(OC(=O)C(Oc1ccc(cc1)C(=O)c1ccc(cc1)Cl)(C)C)C YMTINGFKWWXKFG-UHFFFAOYSA-N HMDB15173 5001 InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 C07586 cpd04753 MNXM5295 Salicylurate Salicylurate C9H8NO4 194 ModelSEED -1 1 0 null 0 -123.11 1.10758 5:15.98;8:8.2;13:2.77 5:-3.73;8:-6.23 null null null [O-]C(=O)CNC(=O)c1ccccc1O ONJSZLXSECQROL-UHFFFAOYSA-M HMDB00840 159572 132923;9008 InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)/p-1 C07588 cpd04754 MNXM46026 Celecoxib Celecoxib C17H14F3N3O2S 381 ModelSEED 0 1 0 null 0 10000000 10000000 26:10.18 3:0.28 null null null Cc1ccc(cc1)c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F RZEKVGVHFLEQIL-UHFFFAOYSA-N HMDB05014 41423;3520;41418 InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25) C07589 cpd04755 MNXM81064 Rofecoxib Rofecoxib C17H14O4S 314 ModelSEED 0 1 0 null 0 10000000 10000000 2:14.84;22:19.7 6:-6.99 null null null O=C1OCC(=C1c1ccccc1)c1ccc(cc1)S(=O)(=O)C RZJQGNCSTQAWON-UHFFFAOYSA-N 8887 InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3 C07590 cpd04756 MNXM20410 Phenacetin Phenacetin C10H13NO2 179 ModelSEED 0 1 0 null 0 -27.46 1.16401 4:14.13 4:-0.31;11:-6.3 null null null CCOc1ccc(cc1)NC(=O)C CPJSUEIXXCENMM-UHFFFAOYSA-N 5689006 8050 InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) C07591 CPD-15515 cpd04757 MNXM8442 Colchicine Colchicine C22H25NO6 399 ModelSEED 0 1 0 null 0 -69.91 3.46706 26:15.06;19:19.14 26:0.05;24:-6.17;12:-8.35;11:-7.26;13:-6.72 null null null COc1c(OC)cc2c(c1OC)c1ccc(c(=O)cc1[C@H](CC2)NC(=O)C)OC IAKHMKGGTNLKSZ-UHFFFAOYSA-N HMDB15466 23359;27882;3811 InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24) C07592 CPD-9785 cpd04758 MNXM6425 Rotenone Rotenone C23H22O6 394 ModelSEED 0 1 0 null 0 -85.59 5.0187 4:11.64 19:-7.22;21:-6.79;13:-5.9;23:-7.74;6:-8.47;26:-6.39 null null null COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C JUVIOZPCNVVQFO-HBGVWJBISA-N HMDB34436 28201;26583;8897 InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 C07593 CPD-5741 cpd04759 MNXM21405 Pyrethrin I Pyrethrin I C21H28O3 328 ModelSEED 0 1 0 null 0 8.04 2.36769 15:18.09 10:-7.41;20:-5.95 null null null C=C/C=C\CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@H](C1(C)C)C=C(C)C ROVGZAWFACYCSP-VUMXUWRFSA-N 27815;26411;8659 InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-/t16-,18+,19+/m1/s1 C07594 CPD-13655 cpd04760 MNXM56580 HLo7 HLo7 C15H17N5O4 331 ModelSEED 2 1 0 null 0 24.76 6.99459 23:12.39;18:12.95;13:11.86 13:-4.04;10:1.94;15:4.99;8:-6.32;18:-3.81;23:-1.19 null null null [O-]/N=C\c1cc(/C=N/O)cc[n+]1COC[n+]1ccc(cc1)C(=O)N.I.I ABYVDBPOASKQRT-UHFFFAOYSA-N 5592 InChI=1S/C15H15N5O4.2HI/c16-15(21)13-2-4-19(5-3-13)10-24-11-20-6-1-12(8-17-22)7-14(20)9-18-23;;/h1-9H,10-11H2,(H2-,16,21,22,23);2*1H C07596 cpd04761 MNXM162837 ferxa Ferroxamine C25H46FeN6O8 614 ModelSEED 4 1 0 null 0 10000000 10000000 36:14.33;33:13.73 40:10.21;6:-6.16;5:-5.6;33:-0.27;36:-0.27;7:-5.04 null null null [NH3+]CCCCCN1O[Fe]2ON(CCCCCNC(=O)CCC(=O)N(O2)CCCCCNC(=O)CCC1=O)C(=O)C SRMBQCVUAVULDJ-UHFFFAOYSA-O 5044 InChI=1S/C25H45N6O8.Fe/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;/h2-20,26H2,1H3,(H,27,33)(H,28,34);/q-3;+3/p+1 C07597 feoxam CPD0-2124 cpd04762 MNXM82887 Succimer Succimer C4H4O4S2 180 ModelSEED -2 1 0 null 0 -157.528 1.32699 4:9.32;7:3.65;6:10.09;9:5.17 null null null S[C@H]([C@@H](C(=O)[O-])S)C(=O)[O-] ACTRVOBWPAIOHC-XIXRPRMCSA-L HMDB14706 63623;9303 InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)/p-2/t1-,2+ C07598 cpd04763 MNXM15829 Oxypurinol Oxypurinol C5H4N4O2 152 ModelSEED 0 1 0 null 0 -2.95 2.74525 4:7.91;11:14.81;10:11.16 10:-9.26;11:-8.32;8:1.39;9:-1.64 null null null O=c1[nH]c(=O)c2c([nH]1)n[nH]c2 HXNFUBHNUDHIGC-UHFFFAOYSA-N HMDB00786 28315;22360;2603 InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11) C07599 cpd04764 MNXM8276 Allicin Allicin C6H10OS2 162 ModelSEED 0 1 0 null 0 10000000 10000000 4:-5.68 null null null C=CCSS(=O)CC=C JDLKFOPOAOFWQN-UHFFFAOYSA-N HMDB33963 28411;22356;2595 InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2 C07600 CPD-9275 cpd04765 MNXM11673 Ginkgolide A Ginkgolide A C20H24O9 408 ModelSEED 0 1 0 null 0 10000000 10000000 16:12.74;15:18.06;21:12.12 17:-8.2;29:-6.98;21:-3.96;16:-3.89;7:-4.46;28:-7.65 null null null O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13C4(C2)[C@H](OC3=O)C[C@H](C24[C@H](O1)OC(=O)[CH]2O)C(C)(C)C FPUXKXIZEIDQKW-MSAFPSTDSA-N HMDB36862 5355 InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11?,15+,17?,18?,19-,20-/m1/s1 C07601 cpd04766 MNXM54979 Ginkgolide B Ginkgolide B C20H24O10 424 ModelSEED 0 1 0 null 0 10000000 10000000 17:12.67;22:12.09;16:18.08;15:13.77 22:-3.96;15:-3.39;29:-7.91;17:-3.91;30:-7.05;7:-4.47 null null null O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13C4([CH]2O)[C@H](OC3=O)C[C@H](C24[C@H](O1)OC(=O)[CH]2O)C(C)(C)C SQOJOAFXDQDRGF-OOHPMXMZSA-N HMDB36861 5356 InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9?,10?,11+,15+,17?,18?,19-,20-/m1/s1 C07602 cpd04767 MNXM54980 BN 52022 BN 52022 C20H24O11 440 ModelSEED 0 1 0 null 0 10000000 10000000 20:18.09;19:12.08;15:13.6;21:12.66;23:14.22 19:-3.96;15:-3.39;23:-3.22;21:-3.91;31:-7.13;10:-4.47 null null null O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13C4([CH]2O)[C@H](OC3=O)[C@@H]([C@H](C24[C@H](O1)OC(=O)[CH]2O)C(C)(C)C)O AMOGMTLMADGEOQ-AEXCBEIUSA-N InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9+,10-,11+,15+,17?,18?,19-,20-/m1/s1 cpd04768 MNXM54981 BN 52024 BN 52024 C20H24O10 424 ModelSEED 0 1 0 null 0 10000000 10000000 15:18.06;21:12.12;16:12.72;22:14.05 21:-3.96;16:-3.89;22:-3.22;29:-7.91;30:-7.05;7:-4.46 null null null O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13C4(C2)[C@H](OC3=O)[C@@H]([C@H](C24[C@H](O1)OC(=O)[CH]2O)C(C)(C)C)O LMEHVEUFNRJAAV-OODNYQCMSA-N InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11-,15+,17?,18?,19-,20-/m1/s1 cpd04769 MNXM44299 Bilobalide Bilobalide C15H18O8 326 ModelSEED 0 1 0 null 0 10000000 10000000 11:13.82;8:17.04;15:12.28 17:-7.28;22:-7.81;23:-6.75;15:-3.98;11:-3.35 null null null O=C1O[C@@H]2[C@@]3(C1)C(=O)O[C@H]1C3([C@](C2)(O)C(C)(C)C)[CH](O)C(=O)O1 MOLPUWBMSBJXER-YDGSQGCISA-N 3103 InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/m0/s1 C07605 cpd04770 MNXM18607 Hypericin Hypericin C30H15O8 503 ModelSEED -1 1 0 null 0 10000000 10000000 38:11.2;37:7.35;31:11.72;28:10.14;30:6.62;35:10.66 35:-3.73;28:-3.73;38:-3.8;31:-3.8;37:-7.13;30:-7.13 null null null Oc1cc([O-])c2c3c1C(=O)c1c([O-])cc(c4c1c3c1c3c2c([O-])cc(c3C(=[O+])c2c1c4c(C)cc2[O-])[O-])C BTXNYTINYBABQR-UHFFFAOYSA-L HMDB34271 5835 InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3/p-2 C07606 CPD-9562 cpd04771 MNXM105424 Gonadorelin Gonadorelin C55H76N17O13 1182 ModelSEED 1 1 0 null 0 -236.11 7.33028 55:9.5;34:13.01;26:14.83;36:14.04 30:6.53;26:-4.56;36:-4.12;55:-5.96;82:11.86;76:-1 null null null OC[CH](C(=O)N[CH](C(=O)NCC(=O)N[CH](C(=O)N[CH](C(=O)N1CCC[CH]1C(=O)NCC(=O)N)CCCNC(=[NH2+])N)CC(C)C)Cc1ccc(cc1)O)NC(=O)[CH](Cc1c[nH]c2c1cccc2)NC(=O)[CH](NC(=O)[CH]1CCC(=O)N1)Cc1nc[nH]c1 XLXSAKCOAKORKW-AQJXLSMYSA-O HMDB14782 5520 InChI=1S/C55H75N17O13/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)/p+1/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1 C07607 cpd04772 MNXM56981 Hyperforin Hyperforin C35H51O4 535 ModelSEED -1 1 0 null 0 10000000 10000000 12:5.62;13:19.07 10:-9.06;14:-8.02;25:-7.26;12:-6.9 null null null CC(=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(C(=O)[C@]1(C(=O)C(C)C)C(=O)[CH](C2=O)CC=C(C)C)CC=C(C)C)C IWBJJCOKGLUQIZ-HQKKAZOISA-M HMDB30463 5834 InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/p-1/t27-,33+,34+,35-/m0/s1 C07608 CPD-9635 cpd04773 MNXM67674 Parthenolide Parthenolide C15H20O3 248 ModelSEED 0 1 0 null 0 10000000 10000000 15:-6.9;4:-3.36 null null null CC1=CCC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2 KTEXNACQROZXEV-PVLRGYAZSA-N 7939 InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1 C07609 CPD-16766 cpd04774 MNXM82125 Silybin Silybin C25H22O10 482 ModelSEED 0 1 0 null 0 -246.6 4.41671 34:11.18;35:7.17;13:14.76;19:9.89;27:12.64 35:-7.04;27:-3.89;16:-6.41;34:-3.83;13:-2.91;19:-5.1 null null null OC[CH]1Oc2ccc(cc2O[CH]1c1ccc(c(c1)OC)O)[CH]1Oc2cc(O)cc(c2C(=O)[CH]1O)O SEBFKMXJBCUCAI-UHFFFAOYSA-N HMDB30583 125451;9144 InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3 C07610 cpd04775 MNXM105950 Kavapyrone Kavapyrone C14H16O3 232 ModelSEED 0 1 0 null 0 -11.82 2.0701 9:-6.03;10:-8.72 null null null COC1=CC(=O)O[CH](C1)/C=C/C1=CCCC=C1 MLGUXXSGWWCJQW-KBPBESRZSA-N 6116;66141 InChI=1S/C14H12O4/c1-16-10-7-11(17-12(15)8-10)14-13(18-14)9-5-3-2-4-6-9/h2-8,13-14H,1H3/t13-,14-/m0/s1 cpd04776 MNXM95205 Leuprolide Leuprolide C59H85N16O12 1209 ModelSEED 1 1 0 null 0 -196.24 7.1585 52:9.5;33:14.02;84:12.89;15:14.86 82:6.74;15:-4.89;33:-4.12;52:-5.96;79:11.85;73:-1 null null null CCNC(=O)[CH]1CCCN1C(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](Cc1ccc(cc1)O)NC(=O)[CH](NC(=O)[CH](Cc1c[nH]c2c1cccc2)NC(=O)[CH](Cc1c[nH]cn1)NC(=O)[CH]1CCC(=O)N1)CO)CC(C)C)CC(C)C)CCCNC(=[NH2+])N GFIJNRVAKGFPGQ-LIJARHBVSA-O HMDB41916 6427 InChI=1S/C59H84N16O12/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64)/p+1/t40-,41-,42-,43+,44-,45-,46-,47-,48-/m0/s1 C07612 cpd04777 MNXM64108 Nafarelin Nafarelin C66H84N17O13 1322 ModelSEED 1 1 0 null 0 -189.619 7.82673 57:9.5;15:14.87;34:13.01;37:14.05 30:6.53;15:-4.89;37:-4.12;57:-5.96;93:11.86;87:-1 null null null OC[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N1CCC[CH]1C(=O)NCC(=O)N)CCCNC(=[NH2+])N)CC(C)C)Cc1ccc2c(c1)cccc2)Cc1ccc(cc1)O)NC(=O)[CH](Cc1c[nH]c2c1cccc2)NC(=O)[CH](NC(=O)[CH]1CCC(=O)N1)Cc1nc[nH]c1 RWHUEXWOYVBUCI-UHFFFAOYSA-O HMDB14804 7445 InChI=1S/C66H83N17O13/c1-36(2)25-48(58(89)76-47(13-7-23-71-66(68)69)65(96)83-24-8-14-54(83)64(95)73-33-55(67)86)77-60(91)50(28-38-15-18-39-9-3-4-10-40(39)26-38)78-59(90)49(27-37-16-19-43(85)20-17-37)79-63(94)53(34-84)82-61(92)51(29-41-31-72-45-12-6-5-11-44(41)45)80-62(93)52(30-42-32-70-35-74-42)81-57(88)46-21-22-56(87)75-46/h3-6,9-12,15-20,26,31-32,35-36,46-54,72,84-85H,7-8,13-14,21-25,27-30,33-34H2,1-2H3,(H2,67,86)(H,70,74)(H,73,95)(H,75,87)(H,76,89)(H,77,91)(H,78,90)(H,79,94)(H,80,93)(H,81,88)(H,82,92)(H4,68,69,71)/p+1 C07613 cpd04778 MNXM45529 Carbimazole Carbimazole C7H10N2O2S 186 ModelSEED 0 1 0 null 0 10000000 10000000 1:-8.76;5:-1.81 null null null CCOC(=O)n1ccn(c1=S)C CFOYWRHIYXMDOT-UHFFFAOYSA-N HMDB14533 617099;3397 InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3 C07615 cpd04779 MNXM41971 Amphenone B Amphenone B C16H18N2O 254 ModelSEED 0 1 0 null 0 42.74 1.86144 10:18.66 11:-7.64;19:3.79;18:4.62 null null null CC(=O)C(c1ccc(cc1)N)(c1ccc(cc1)N)C MKBVGNJXUNEBAL-UHFFFAOYSA-N 2678 InChI=1S/C16H18N2O/c1-11(19)16(2,12-3-7-14(17)8-4-12)13-5-9-15(18)10-6-13/h3-10H,17-18H2,1-2H3 C07616 cpd04780 MNXM41847 Aminoglutethimide Aminoglutethimide C13H16N2O2 232 ModelSEED 0 1 0 null 0 -21.16 1.41749 8:11.39 17:4.28;8:-6.21 null null null CCC1(CCC(=O)NC1=O)c1ccc(cc1)N ROBVIMPUHSLWNV-UHFFFAOYSA-N HMDB14501 2654 InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17) C07617 CPD-10532 cpd04781 MNXM61511 Mestranol Mestranol C21H26O2 310 ModelSEED 0 1 0 null 0 95.74 6.84458 21:17.59 21:-1.66;18:-6.22 null null null C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC IMSSROKUHAOUJS-MJCUULBUSA-N HMDB15446 6784 InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1 C07618 cpd04782 MNXM80452 Quinestrol Quinestrol C25H32O2 364 ModelSEED 0 1 0 null 0 116.95 7.12488 25:17.59 25:-1.66;15:-6.38 null null null C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC1CCCC1 PWZUUYSISTUNDW-VAFBSOEGSA-N HMDB15579 8716 InChI=1S/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3/t21-,22-,23+,24+,25+/m1/s1 C07619 cpd04783 MNXM50614 Diethylstilbestrol Diethylstilbestrol C18H20O2 268 ModelSEED 0 1 0 null 0 1.94 2.07919 20:9.73;19:9.13 19:-5.96;20:-5.96 null null null CC/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)O RGLYKWWBQGJZGM-ISLYRVAYSA-N HMDB14400 41922;41920;4531;92795 InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+ C07620 cpd04784 MNXM61596 Methallenestril Methallenestril C18H21O3 285 ModelSEED -1 1 0 null 0 -63.649 2.24586 13:4.53 20:-6.27 null null null CC[CH](C(C(=O)[O-])(C)C)c1ccc2c(c1)ccc(c2)OC KHLJKRBMZVNZOC-UHFFFAOYSA-M 6808 InChI=1S/C18H22O3/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15(21-4)9-8-12(13)10-14/h6-11,16H,5H2,1-4H3,(H,19,20)/p-1 C07621 cpd04785 MNXM89042 Vfend Vfend C16H14F3N5O 349 ModelSEED 0 1 0 null 0 10000000 10000000 5:12.88 25:0.43;17:-7.69;5:-3.73;22:2.27;15:-5.45 null null null Fc1ccc(c(c1)F)C([C@H](c1ncncc1F)C)(Cn1cncn1)O BCEHBSKCWLPMDN-MGPLVRAMSA-N HMDB14720 10023;127308 InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1 C07622 cpd04786 MNXM114083 Abacavir Abacavir C14H18N6O 286 ModelSEED 0 1 0 null 0 124.01 3.47251 21:15.44 6:-7.4;21:-2.61;8:5.77;4:-1.69 null null null OC[C@@H]1C=C[C@@H](C1)n1cnc2c1nc(N)nc2NC1CC1 MCGSCOLBFJQGHM-SCZZXKLOSA-N HMDB15182 2161185;2161525 421707;193608;2360;441792;520984;525912 InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 C07624 cpd04787 MNXM46486 Chloroquine Chloroquine C18H28ClN3 321 ModelSEED 2 1 0 null 0 87.17 2.35785 1:-2.56;15:7.73;7:10.33 null null null CC[NH+](CCC[CH](Nc1cc[nH+]c2c1ccc(c2)Cl)C)CC WHTVZRBIWZFKQO-UHFFFAOYSA-P HMDB14746 3638 InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/p+2 C07625 cpd04788 MNXM41923 Amodiaquine Amodiaquine C20H23ClN3O 356 ModelSEED 1 1 0 null 0 76.44 2.57463 21:10.19;5:18.8 20:8.57;5:-1.84;8:6.9;21:-5.9 null null null CC[NH+](Cc1cc(ccc1O)Nc1ccnc2c1ccc(c2)Cl)CC OVCDSSHSILBFBN-UHFFFAOYSA-O HMDB14751 131327;2674 InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)/p+1 C07626 CPD-10889 cpd04789 MNXM78049 Primaquine Primaquine C15H22N3O 260 ModelSEED 1 1 0 null 0 48.59 1.94203 4:17.11 4:0.62;12:-8.05;6:4.31;19:10.2 null null null COc1cc(N[CH](CCC[NH3+])C)c2c(c1)cccn2 INDBQLZJXZLFIT-UHFFFAOYSA-O HMDB15219 8405;110389 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3/p+1 C07627 cpd04790 MNXM50945 Dimethisterone Dimethisterone C23H32O2 340 ModelSEED 0 1 0 null 0 54.9 8.25565 19:17.84 25:-4.91;19:-1.56 null null null CC#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H](C2=CC(=O)CC[C@]12C)C LVHOURKCKUYIGK-RGUJTQARSA-N 4606 InChI=1S/C23H32O2/c1-5-9-23(25)12-8-19-17-13-15(2)20-14-16(24)6-10-21(20,3)18(17)7-11-22(19,23)4/h14-15,17-19,25H,6-8,10-13H2,1-4H3/t15-,17+,18-,19-,21+,22-,23-/m0/s1 C07628 cpd04791 MNXM49202 Desogestrel Desogestrel C22H30O 310 ModelSEED 0 1 0 null 0 162.02 7.51089 21:17.99 21:-1.49 null null null CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@@]2(O)C#C)CCC1=CCCC[C@H]31 RPLCPCMSCLEKRS-BPIQYHPVSA-N HMDB14449 4453 InChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1 C07629 cpd04792 MNXM161329 Sulfadoxine Sulfadoxine C12H13N4O4S 309 ModelSEED -1 1 0 null 0 10000000 10000000 3:6.12 21:2.23;9:1.52;4:-4.56 null null null COc1c(OC)ncnc1[N-]S(=O)(=O)c1ccc(cc1)N PNINERDQRBFDQJ-UHFFFAOYSA-N HMDB15413 9329 InChI=1S/C12H13N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3/q-1 C07630 cpd04793 MNXM78135 Proguanil Proguanil C11H16ClN5 253 ModelSEED 0 1 0 null 0 102.2 6.49849 2:19.31 2:-9.29;8:9.47;13:4.6 null null null CC(NC(=[NH2+])NC(=[NH2+])Nc1ccc(cc1)Cl)C SSOLNOMRVKKSON-UHFFFAOYSA-P HMDB15263 8455 InChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)/p+2 C07631 cpd04794 MNXM16071 Androstanediol Androstanediol C19H32O2 292 ModelSEED 0 1 0 null 0 -49.38 7.18835 21:18.3;19:19.38 19:-0.76;21:-1.48 null null null O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[CH]2O)C)C CBMYJHIOYJEBSB-CAHXEBCQSA-N HMDB00495 27727;22544;2713 InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12?,13?,14-,15-,16-,17?,18-,19-/m0/s1 C07632 cpd04795 MNXM30210 Mefloquine Mefloquine C17H16F6N2O 378 ModelSEED 0 1 0 null 0 10000000 10000000 18:13.85 18:-3.3;23:9.46;4:-0.85 null null null O[C@@H](c1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F)[C@H]1CCCC[NH2+]1 XEEQGYMUWCZPDN-DOMZBBRYSA-O 63687 InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/p+1/t12-,15+/m1/s1 C07633 cpd04796 MNXM55867 Halofantrine Halofantrine C26H31Cl2F3NO 500 ModelSEED 1 1 0 null 0 10000000 10000000 23:14.46 23:-3.04;25:10.05 null null null CCCC[NH+](CC[CH](c1cc2c(Cl)cc(cc2c2c1ccc(c2)C(F)(F)F)Cl)O)CCCC FOHHNHSLJDZUGQ-VWLOTQADSA-O HMDB15349 5612;94392 InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3/p+1/t25-/m0/s1 C07634 cpd04797 MNXM17507 Epiandrosterone Epiandrosterone C19H30O2 290 ModelSEED 0 1 0 null 0 -42.82 7.18123 21:18.3;16:19.96 21:-1.36;19:-7.48 null null null O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C QGXBDMJGAMFCBF-LUJOEAJASA-N HMDB00365 541975;4802 InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1 C07635 CPD-13750 cpd04798 MNXM57609 Iodoquinol Iodoquinol C9H5I2NO 397 ModelSEED 0 1 0 null 0 58.62 3.15542 11:7.69 10:3.35;11:-6.13 null null null Ic1cc(I)c2c(c1O)nccc2 UXZFQZANDVDGMM-UHFFFAOYSA-N 5950 InChI=1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H C07636 cpd04799 MNXM724598 Diloxanide furoate Diloxanide furoate C14H11Cl2NO4 327 ModelSEED 0 1 0 null 0 -78.65 2.21387 17:-9.01;19:-4.68;4:-1 null null null O=C(N(c1ccc(cc1)OC(=O)c1ccco1)C)C(Cl)Cl BDYYDXJSHYEDGB-UHFFFAOYSA-N HMDB15684 4601 InChI=1S/C14H11Cl2NO4/c1-17(13(18)12(15)16)9-4-6-10(7-5-9)21-14(19)11-3-2-8-20-11/h2-8,12H,1H3 C07637 cpd04801 MNXM81849 Semustine Semustine C10H18ClN3O2 247 ModelSEED 0 1 0 null 0 10000000 10000000 2:13.4 8:-9.83;2:-0.74;15:-5.23 null null null ClCCN(C(=O)N[CH]1CC[CH](CC1)C)N=O FVLVBPDQNARYJU-UHFFFAOYSA-N 6863 InChI=1S/C10H18ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7H2,1H3,(H,12,15) C07640 cpd04802 MNXM87095 Thiotepa Thiotepa C6H12N3PS 189 ModelSEED 0 1 0 null 0 10000000 10000000 4:-4.74;3:-1.27;2:-0.3 null null null S=P(N1CC1)(N1CC1)N1CC1 FOCVUCIESVLUNU-UHFFFAOYSA-N HMDB15576 9570 InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2 C07641 cpd04803 MNXM87681 Triethylenemelamine Triethylenemelamine C9H12N6 204 ModelSEED 0 1 0 null 0 174.24 5.63595 3:5.68;4:-0.98;10:-7.23 null null null C1CN1c1nc([nH+]c(n1)N1CC1)N1CC1 IUCJMVBFZDHPDX-UHFFFAOYSA-O 27919;27109;9708 InChI=1S/C9H12N6/c1-2-13(1)7-10-8(14-3-4-14)12-9(11-7)15-5-6-15/h1-6H2/p+1 C07642 cpd04804 MNXM2945 4-Hydroxycyclophosphamide 4-Hydroxycyclophosphamide C7H15Cl2N2O3P 276 ModelSEED 0 1 0 null 0 10000000 10000000 13:13.13;3:11.68 13:-3.3;2:0.01;3:-3.29 null null null ClCCN(P1(=O)OCC[CH](N1)O)CCCl RANONBLIHMVXAJ-UHFFFAOYSA-N HMDB13856 211967 1864 InChI=1S/C7H15Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h7,12H,1-6H2,(H,10,13) C07643 cpd04805 MNXM10207 4-Ketocyclophosphamide 4-Ketocyclophosphamide C7H13Cl2N2O3P 274 ModelSEED 0 1 0 null 0 10000000 10000000 3:9.91 2:-0.02;3:-5.9 null null null ClCCN(P1(=O)OCCC(=O)N1)CCCl VBMZHOCORXMDJU-UHFFFAOYSA-N HMDB60686 1887 InChI=1S/C7H13Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h1-6H2,(H,10,12,13) C07644 cpd04806 MNXM2968 Aldophosphamide Aldophosphamide C7H15Cl2N2O3P 276 ModelSEED 0 1 0 null 0 10000000 10000000 6:12.59;13:13.33 1:-0.07;6:-2.67;15:-7 null null null ClCCN(P(=O)(OCCC=O)N)CCCl QMGUSPDJTPDFSF-UHFFFAOYSA-N HMDB60433 2560 InChI=1S/C7H15Cl2N2O3P/c8-2-4-11(5-3-9)15(10,13)14-7-1-6-12/h6H,1-5,7H2,(H2,10,13) C07645 cpd04807 MNXM5656 Carboxyphosphamide Carboxyphosphamide C7H14Cl2N2O4P 291 ModelSEED -1 1 0 null 0 10000000 10000000 15:4.49;6:12.71 1:-0.07;6:-2.67 null null null ClCCN(P(=O)(OCCC(=O)[O-])N)CCCl QLAKAJLYYGOZQL-UHFFFAOYSA-M HMDB60449;HMDB60687 5692433 3410 InChI=1S/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(10,14)15-6-1-7(12)13/h1-6H2,(H2,10,14)(H,12,13)/p-1 C07646 cpd04808 MNXM12671 Phosphamide mustard Phosphamide mustard C4H10Cl2N2O2P 219 ModelSEED -1 1 0 null 0 10000000 10000000 6:5.44;5:18.29 1:-0.21;5:-2.79 null null null ClCCN(P(=O)(N)[O-])CCCl RJXQSIKBGKVNRT-UHFFFAOYSA-M HMDB60689 8163 InChI=1S/C4H11Cl2N2O2P/c5-1-3-8(4-2-6)11(7,9)10/h1-4H2,(H3,7,9,10)/p-1 C07647 cpd04809 MNXM87035 Thioguanine Thioguanine C5H5N5S 167 ModelSEED 0 1 0 null 0 81.346 2.82612 10:7.43;4:10.29 6:0.29;9:-2.08 null null null Nc1nc2nc[nH]c2c(=S)[nH]1 WYWHKKSPHMUBEB-UHFFFAOYSA-N HMDB14496 9555 InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) C07648 tgua CPD-5721 cpd04810 MNXM1993 5-FU 5-FU C4H3FN2O2 130 ModelSEED 0 1 0 null 0 10000000 10000000 3:6.78;8:12.01 3:-7.17;8:-4.22 null null null Oc1[n-]cc(c(=O)n1)F GHASVSINZRGABV-UHFFFAOYSA-N HMDB14684 46345;2054;46343 InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) C07649 5flura CPD0-1327 cpd04811 MNXM18032 Gemcitabine Gemcitabine C9H11F2N3O4 263 ModelSEED 0 1 0 null 0 10000000 10000000 14:12.05;17:14.83 18:-7.33;14:-4.09;17:-2.9;11:2.45;4:-4.39 null null null OC[C@H]1O[C@H](C([C@@H]1O)(F)F)n1ccc(nc1=O)N SDUQYLNIPVEERB-QPPQHZFASA-N HMDB14584 175901;42752;5295 InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 C07650 cpd04812 MNXM96011 WR 1065 WR 1065 C5H16N2S 136 ModelSEED 2 1 0 null 0 7.056 1.20234 8:9.52 7:8.56;2:11.11;8:-9.6 null null null SCC[NH2+]CCC[NH3+] YHPLKWQJMAYFCN-UHFFFAOYSA-P 72583;10031 InChI=1S/C5H14N2S/c6-2-1-3-7-4-5-8/h7-8H,1-6H2/p+2 C07651 cpd04813 MNXM62130 RU-486 RU-486 C29H35NO2 429 ModelSEED 0 1 0 null 0 142.79 6.79114 32:12.79 28:4.89;26:-4.74;32:-3.77 null null null CC#C[C@]1(O)CC[C@@H]2[C@]1(C)C[C@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21 VKHAHZOOUSRJNA-GCNJZUOMSA-N HMDB14972 50692;40057;6934 InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1 C07652 cpd04814 MNXM53701 Flutamide Flutamide C11H11F3N2O3 276 ModelSEED 0 1 0 null 0 10000000 10000000 10:12.32 10:-1.21 null null null O=C(C(C)C)Nc1ccc(c(c1)C(F)(F)F)N(=O)=O MKXKFYHWDHIYRV-UHFFFAOYSA-N HMDB14642 5132 InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17) C07653 cpd04815 MNXM61593 Metacycline Metacycline C22H21N2O8 441 ModelSEED -1 1 0 null 0 -156.74 5.19118 23:3.59;25:18.45;27:4.34;28:14.64;30:12.5;22:11.48 30:-4.24;25:-0.84;27:-7.25;29:7.17;22:-3.72;28:-3.04 null null null NC(=O)C1=C([O-])[C@@H]([NH+](C)C)[C@H]2[C@](C1=O)(O)C(=O)[CH]1C(=C(C)c3c(C1=O)c(O)ccc3)[C@@H]2O MHIGBKBJSQVXNH-IWVLMIASSA-N HMDB15066 6805 InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31)/t10-,14-,15+,17+,22+/m1/s1 C07654 CPD-19277 cpd04816 MNXM82825 Streptobiosamine Streptobiosamine C13H24NO9 338 ModelSEED 1 1 0 null 0 -288.14 2.80576 5:12.08;22:13.25;19:14.4;12:11.41;23:15.04 16:8.02;5:-4.19;22:-3.49;8:-4.03;23:-2.9;19:-3.38 null null null O=C[C@@H]([C@]([C@@H](O)C)(C=O)O)O[C@@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1[NH2+]C)O)O UNTJYOFZBHSHIU-HXYRURAXSA-O 9283 InChI=1S/C13H23NO9/c1-6(18)13(21,5-17)8(4-16)23-12-9(14-2)11(20)10(19)7(3-15)22-12/h4-12,14-15,18-21H,3H2,1-2H3/p+1/t6-,7-,8-,9-,10-,11-,12-,13+/m0/s1 C07655 cpd04817 MNXM54878 Gentamicin C1 Gentamicin C1 C21H48N5O7 482 ModelSEED 5 1 0 null 0 -187.34 3.82888 17:14.12;20:13.5;15:12.92 21:8.76;29:7.83;17:-3.29;18:9.67;22:9.23;32:10.18 null null null C[NH2+][C@@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H]([NH3+])C[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@]([C@@H]([C@H]1O)[NH2+]C)(C)O)[NH3+])[NH3+])C CEAZRRDELHUEMR-URQXQFDESA-S 27412;24209;5309 InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/p+5/t9?,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1 C07656 CPD-14213 cpd04818 MNXM64474 Netilmicin Netilmicin C21H46N5O7 480 ModelSEED 5 1 0 null 0 -173.39 3.65987 33:14.12;8:13.5;19:12.92 6:9.97;24:9.4;27:8.97;31:7.53;33:-3.29;15:8.52 null null null CC[NH2+][C@@H]1C[C@H]([NH3+])[C@H]([C@@H]([C@H]1O[C@H]1OC[C@]([C@@H]([C@H]1O)[NH2+]C)(C)O)O)O[C@H]1OC(=CC[C@H]1[NH3+])C[NH3+] ZBGPYVZLYBDXKO-HILBYHGXSA-S HMDB15090 7528 InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)15(28)17(13)33-20-21(2,29)18(25-3)14(27)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/p+5/t11-,12+,13-,14+,15+,16-,17+,18-,19-,20-,21-/m1/s1 C07657 CPD-15232 cpd04819 MNXM161326 Sulfadiazine Sulfadiazine C10H9N4O2S 249 ModelSEED -1 1 0 null 0 10000000 10000000 5:6.99 14:2.04;12:0.59;13:-5.4 null null null Nc1ccc(cc1)S(=O)(=O)[N-]c1ncccn1 SEJJCMKIFGUACV-UHFFFAOYSA-N HMDB14503 33127;9328 InChI=1S/C10H9N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2/q-1 C07658 cpd04820 MNXM83001 Sulfathalidine Sulfathalidine C17H11N3O5S2 401 ModelSEED -2 1 0 null 0 10000000 10000000 7:15.56;19:5.57;23:3.07 24:2.4;7:-0.61 null null null O=C(c1ccccc1C(=O)[O-])Nc1ccc(cc1)S(=O)(=O)[N-]c1nccs1 HGFBJLWPYUPIED-UHFFFAOYSA-L 9336 InChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H3,18,19,20,21,22,23)/p-2 C07659 cpd04821 MNXM60010 Levofloxacin Levofloxacin C18H19FN3O4 360 ModelSEED -1 1 0 null 0 10000000 10000000 23:5.45 25:6.2;6:-7.87;4:-6.28 null null null CN1CCN(CC1)c1c(F)cc2c3c1OC[C@@H](n3cc(c2=O)C(=O)[O-])C GSDSWSVVBLHKDQ-JTQLQIEISA-M HMDB01929 63598;6440 InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/p-1/t10-/m0/s1 C07660 cpd04822 MNXM54782 AM 1155 AM 1155 C19H21FN3O4 374 ModelSEED -1 1 0 null 0 -41.51 3.3108 22:5.69 26:8.73;16:-8.56;2:-1.85 null null null COc1c(N2CC[NH2+][CH](C2)C)c(F)cc2c1n(cc(c2=O)C(=O)[O-])C1CC1 XUBOMFCQGDBHNK-UHFFFAOYSA-N HMDB15178 5280;101712 InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26) C07661 cpd04823 MNXM82524 Sparfloxacin Sparfloxacin C19H21F2N4O3 391 ModelSEED -1 1 0 null 0 -55.59 4.00214 14:15.89;19:5.75 24:8.79;14:1.13;3:-4.28 null null null C[C@@H]1[NH2+][C@H](C)CN(C1)c1c(F)c(N)c2c(c1F)n(cc(c2=O)C(=O)[O-])C1CC1 DZZWHBIBMUVIIW-DTORHVGOSA-N HMDB15339 9212 InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+ C07662 cpd04824 MNXM62582 Moxifloxacin Moxifloxacin C21H23FN3O4 400 ModelSEED -1 1 0 null 0 -31.14 3.8311 22:5.69 2:-1.84;27:9.42;14:-6.39 null null null COc1c(c(F)cc2c1n(cc(c2=O)C(=O)[O-])C1CC1)N1C[CH]2[CH](C1)CCC[NH2+]2 FABPRXSRWADJSP-MEDUHNTESA-N HMDB14363 63611;7007;63699 InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1 C07663 cpd04825 MNXM88229 Trovafloxacin Trovafloxacin C20H15F3N4O3 416 ModelSEED 0 1 0 null 0 10000000 10000000 22:5.41 4:2.18;13:-8.97;30:9.44 null null null Fc1ccc(c(c1)F)n1cc(C(=O)[O-])c(=O)c2c1nc(N1C[C@@H]3[C@H](C1)[C@H]3[NH3+])c(c2)F WVPSKSLAZQPAKQ-CDMJZVDBSA-N HMDB14823 77569;9763 InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16+ C07664 cpd04826 MNXM11526 Ethionamide Ethionamide C8H10N2S 166 ModelSEED 0 1 0 null 0 10000000 10000000 7:11.89 7:-1.84;9:5 null null null CCc1nccc(c1)C(=S)N AEOCXXJPGCBFJA-UHFFFAOYSA-N HMDB14747 4885 InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11) C07665 cpd04827 MNXM48763 Dapsone Dapsone C12H12N2O2S 248 ModelSEED 0 1 0 null 0 10000000 10000000 17:1.57;16:2.39 null null null Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N MQJKPEGWNLWLTK-UHFFFAOYSA-N HMDB14395 4325;226356 InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 C07666 cpd04828 MNXM8688 Gossypol Gossypol C30H30O8 518 ModelSEED 0 1 0 null 0 -217.578 5.8705 36:11.7;34:7.62;24:9.19;14:12.3;13:8.41;18:7.06 36:-6.49;14:-6.49;24:-6.15;13:-6.15;34:-6.54;18:-6.54 null null null O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C QBKSWRVVCFFDOT-UHFFFAOYSA-N HMDB40723 28584;24427;5526 InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 C07667 CPD-9526 cpd04829 MNXM42434 Apraclonidine Apraclonidine C9H11Cl2N4 245 ModelSEED 1 1 0 null 0 64.05 2.11542 13:3.01;11:-3.95;12:8.48 null null null Clc1cc(N)cc(c1[NH+]=C1NCCN1)Cl IEJXVRYNEISIKR-UHFFFAOYSA-O HMDB15099 134252;2788 InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)/p+1 C07668 cpd04830 MNXM55074 Glimepiride Glimepiride C24H33N4O5S 489 ModelSEED -1 1 0 null 0 10000000 10000000 22:4.32;26:18.08;3:15.94;8:14.13 1:-5.85;8:-0.27;22:-5.1;26:-0.35 null null null CCC1=C(C)CN(C1=O)C(=O)NCCc1ccc(cc1)S(=O)(=O)[N-]C(=O)N[CH]1CC[CH](CC1)C OYBFYGOUEFZYBD-RUCARUNLSA-M HMDB14367 5383;92609 InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H3,25,26,27,30,31)/p-1/t16-,19- C07669 cpd04831 MNXM80676 Repaglinide Repaglinide C27H35N2O4 451 ModelSEED -1 1 0 null 0 -28.72 2.50364 10:15.32;31:3.7 3:5.29;10:-1.23;28:-6.71 null null null CCOc1cc(ccc1C(=O)[O-])CC(=O)N[C@H](c1ccccc1N1CCCCC1)CC(C)C FAEKWTJYAYMJKF-QHCPKHFHSA-M HMDB15048 8805 InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/p-1/t23-/m0/s1 C07670 cpd04832 MNXM56575 Histrelin Histrelin C66H87N18O12 1323 ModelSEED 1 1 0 null 0 -107.86 7.62575 34:13.02;57:9.5;37:14.13 59:6.11;30:6.74;37:-4.12;57:-5.96;95:11.86;89:-1 null null null CCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1ncn(c1)Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[CH](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)CO)CC(C)C)CCCNC(=[NH2+])N HHXHVIJIIXKSOE-QILQGKCVSA-O 5739 InChI=1S/C66H86N18O12/c1-4-70-64(95)55-17-11-25-84(55)65(96)48(16-10-24-71-66(67)68)76-58(89)49(26-38(2)3)77-62(93)53(30-43-34-83(37-74-43)33-40-12-6-5-7-13-40)81-59(90)50(27-39-18-20-44(86)21-19-39)78-63(94)54(35-85)82-60(91)51(28-41-31-72-46-15-9-8-14-45(41)46)79-61(92)52(29-42-32-69-36-73-42)80-57(88)47-22-23-56(87)75-47/h5-9,12-15,18-21,31-32,34,36-38,47-55,72,85-86H,4,10-11,16-17,22-30,33,35H2,1-3H3,(H,69,73)(H,70,95)(H,75,87)(H,76,89)(H,77,93)(H,78,94)(H,79,92)(H,80,88)(H,81,90)(H,82,91)(H4,67,68,71)/p+1/t47-,48-,49-,50-,51-,52-,53+,54-,55-/m0/s1 C07671 cpd04833 MNXM44266 Biguanide Biguanide C2H9N5 103 ModelSEED 2 1 0 null 0 0.78 2.89828 3:-8.75;7:10.11;4:12.06;2:-6.13 null null null NC(=[NH2+])NC(=[NH2+])N XNCOSPRUTUOJCJ-UHFFFAOYSA-P 3095 InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)/p+2 C07672 cpd04834 MNXM74909 DBI DBI C10H17N5 207 ModelSEED 2 1 0 null 0 44.08 3.08219 14:-8.2;12:11.97;8:-5;15:9.87 null null null [NH2+]=C(NC(=[NH2+])N)NCCc1ccccc1 ICFJFFQQTFMIBG-UHFFFAOYSA-P HMDB15050 8064 InChI=1S/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)/p+2 C07673 cpd04835 MNXM44899 Buformin Buformin C6H17N5 159 ModelSEED 2 1 0 null 0 10.45 2.99137 5:12.13;10:10.07;9:-8.26;1:-4.72 null null null CCCCNC(=[NH2+])NC(=[NH2+])N XSEUMFJMFFMCIU-UHFFFAOYSA-P 3209 InChI=1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11)/p+2 C07674 cpd04836 MNXM76652 Pioglitazone Pioglitazone C19H20N2O3S 356 ModelSEED 0 1 0 null 0 15.79 1.98098 6:6.17;1:12.49 15:-6.99;6:-6.34;20:5.49 null null null CCc1ccc(nc1)CCOc1ccc(cc1)C[CH]1SC(=O)[N-]C1=O HYAFETHFCAUJAY-UHFFFAOYSA-M HMDB15264 8228 InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)/p-1 C07675 cpd04837 MNXM118754 Acebutolol hydrochloride Acebutolol hydrochloride C18H28N2O4 336 ModelSEED 0 1 0 null 0 -78.67 1.73834 10:15.59;15:14.41;13:13.51 4:-6.88;13:-0.53;11:-7.97;15:-3.07;17:9.57 null null null CCCC(=O)Nc1ccc(c(c1)C(=O)C)OC[CH](C[NH2+]C(C)C)O.Cl KTUFKADDDORSSI-UHFFFAOYSA-N 2380 InChI=1S/C18H28N2O4.ClH/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3;/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23);1H C07677 cpd04838 MNXM53226 Fenoldopam Fenoldopam C16H16ClNO3 305 ModelSEED 0 1 0 null 0 -38.38 2.3721 12:7.86;21:9.7;13:12.34 7:10.41;12:-6.53;21:-5.46;13:-6.3 null null null Oc1ccc(cc1)[CH]1C[NH2+]CCc2c1cc(O)c(c2Cl)O TVURRHSHRRELCG-UHFFFAOYSA-O HMDB14938 5002 InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2/p+1 C07693 cpd04839 MNXM161188 Sodium nitroprusside dihydrate Sodium nitroprusside dihydrate C5FeN6O 216 ModelSEED -2 1 0 null 0 10000000 10000000 13:-3.29 null null null O=N[Fe-2](C#N)(C#N)(C#N)(C#N)C#N.O.O.[Na].[Na] OIRZWVYIQXBRFC-UHFFFAOYSA-N 9179 InChI=1S/5CN.Fe.NO.2Na.2H2O/c5*1-2;;1-2;;;;/h;;;;;;;;;2*1H2/q;;;;;2*-1;2*+1;; C07695 cpd04840 MNXM588117 Nisoldipine Nisoldipine C20H24N2O6 388 ModelSEED 0 1 0 null 0 10000000 10000000 14:4.32 null null null COC(=O)C1=C(C)NC(=C([CH]1c1ccccc1N(=O)=O)C(=O)OCC(C)C)C VKQFCGNPDRICFG-UHFFFAOYSA-N HMDB14545 76917 InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3 C07699 cpd04841 MNXM62279 Moexipril Moexipril C27H33N2O7 497 ModelSEED -1 1 0 null 0 -134.38 2.37551 18:2.97 21:5.19;7:-8.05;14:-6.25;28:-7.56;12:-7.1 null null null CCOC(=O)[C@@H](N[C@H](C(=O)N1Cc2cc(OC)c(cc2C[C@H]1C(=O)[O-])OC)C)CCc1ccccc1 UWWDHYUMIORJTA-HSQYWUDLSA-M HMDB14829 6960 InChI=1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/p-1/t17-,21-,22-/m0/s1 C07704 cpd04842 MNXM159569 Perindopril Perindopril C19H31N2O5 367 ModelSEED -1 1 0 null 0 -138.49 2.29325 13:3.29 22:-7.17;1:-7.79;15:5.47 null null null CCC[C@@H](C(=O)OCC)N[C@H](C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)[O-])C IPVQLZZIHOAWMC-QXKUPLGCSA-M HMDB14928 78000;8024 InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/p-1/t12-,13-,14-,15-,16-/m0/s1 C07706 cpd04843 MNXM159568 Perindopril erbumine Perindopril erbumine C23H42N3O5 440 ModelSEED -1 1 0 null 0 -140.28 2.40378 13:3.29 22:-7.17;1:-7.79;15:5.47 null null null CC([NH3+])(C)C.CCC[C@@H](C(=O)OCC)N[C@H](C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)[O-])C IYNMDWMQHSMDDE-MHXJNQAMSA-N 8025 InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1 C07707 cpd04844 MNXM62132 Miglitol Miglitol C8H17NO5 207 ModelSEED 0 1 0 null 0 -158 1.28626 13:15.92;14:13.19;10:14.21;11:15.38;12:14.91 14:-3.47;1:7.6;12:-3.23;13:-2.5;10:-3.36;11:-2.74 null null null OCC[NH+]1C[C@H](O)[C@H]([C@@H]([C@H]1CO)O)O IBAQFPQHRJAVAV-ULAWRXDQSA-O HMDB14634 6935 InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/p+1/t5-,6+,7-,8-/m1/s1 C07708 cpd04845 MNXM45364 Candesartan cilexetil Candesartan cilexetil C33H34N6O6 610 ModelSEED 0 1 0 null 0 -9.81 4.04411 38:4.98 39:-3.13;7:1.72;29:-8.77;43:-0.88;15:-7.99 null null null CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)c(ccc2)C(=O)O[CH](OC(=O)OC1CCCCC1)C LVUPDYIQDZQHFN-UHFFFAOYSA-N 3348 InChI=1S/C33H33N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3/q-1 C07709 cpd04846 MNXM83542 Telmisartan Telmisartan C33H29N4O2 513 ModelSEED -1 1 0 null 0 119.1 4.17562 15:3.64 35:4.73;20:6.13 null null null CCCc1nc2c(n1Cc1ccc(cc1)c1ccccc1C(=O)[O-])cc(cc2C)c1nc2c(n1C)cccc2 RMMXLENWKUUMAY-UHFFFAOYSA-M HMDB15101 9434 InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)/p-1 C07710 cpd04847 MNXM12733 Previtamin D(3) Previtamin D(3) C27H44O 384 ModelSEED 0 1 0 null 0 45.44 3.95493 28:18.31 28:-1.35 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC=C2/C=C\C1=C(C)CC[C@@H](C1)O)C)C YUGCAAVRZWBXEQ-WHTXLNIXSA-N HMDB06500 8403 InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12-/t21-,24+,25-,26+,27-/m1/s1 C07711 CPD-10570 cpd04848 MNXM6005 Secalciferol Secalciferol C27H44O3 416 ModelSEED 0 1 0 null 0 34.38 7.52831 27:15.34;21:13.94;29:18.38 21:-3.19;27:-3.03;29:-1.32 null null null O[C@H]1CCC(=C)/C(=C\C=C\2/CCC[C@]3([CH]2CC[CH]3[CH](CC[C@H](C(O)(C)C)O)C)C)/C1 FCKJYANJHNLEEP-XRWYNYHCSA-N HMDB60133;HMDB60508 108603;28818;19806;47128;9072 InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,25-,27-/m1/s1 C07712 CPD-13032 cpd04849 MNXM64699 Nitrendipine Nitrendipine C18H20N2O6 360 ModelSEED 0 1 0 null 0 10000000 10000000 11:4.43 null null null CCOC(=O)C1=C(C)NC(=C([CH]1c1cccc(c1)N(=O)=O)C(=O)OC)C PVHUJELLJLJGLN-UHFFFAOYSA-N HMDB15187 7582 InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3 C07713 cpd04850 MNXM58337 Isosorbide mononitrate Isosorbide mononitrate C6H9NO6 191 ModelSEED 0 1 0 null 0 10000000 10000000 10:13.7 4:-3.68;10:-3.37;12:-7.38;6:-2.84 null null null O=N(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O YWXYYJSYQOXTPL-SLPGGIOYSA-N HMDB15155 6062 InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1 C07714 cpd04851 MNXM2827 Fluorene Fluorene C13H10 166 ModelSEED 0 1 0 null 0 73.38 2.82753 9:17.79 null null null c1ccc2c(c1)Cc1c2cccc1 NIHNNTQXNPWCJQ-UHFFFAOYSA-N 28266;24058;5112 InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2 C07715 FLUORENE cpd04852 MNXM5497 3,4-Dihydroxyfluorene 3,4-Dihydroxyfluorene C13H10O2 198 ModelSEED 0 1 0 null 0 -9.26 2.67161 7:18.18;14:12.46;10:8.58 14:-6.28;10:-6.39 null null null Oc1c(O)ccc2c1c1ccccc1C2 OOGFPMKHMOAMMY-UHFFFAOYSA-N 28752;1381;19882 InChI=1S/C13H10O2/c14-11-6-5-9-7-8-3-1-2-4-10(8)12(9)13(11)15/h1-6,14-15H,7H2 C07717 3-4DHFLUORENE cpd04853 MNXM35128 2-Hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene)-but-2-enoic acid 2-Hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene)-but-2-enoic acid C13H9O4 229 ModelSEED -1 1 0 null 0 -54.33 2.76296 15:11.52;16:3.47 15:-6.17;8:-7.43 null null null [O-]C(=O)C(=O)C/C=C/1\C(=O)Cc2c1cccc2 MZXLUQGYWMMWCS-WFMPKDELSA-M 1126;1127;19608;19609 InChI=1S/C13H10O4/c14-11(13(16)17)6-5-9-7-8-3-1-2-4-10(8)12(9)15/h1-6,14H,7H2,(H,16,17)/p-1/b9-5-,11-6- C07718;C07725 1OXO2YLIDENE;2OXO1YLIDENE cpd04854 MNXM6705 2-Formyl-1-indanone 2-Formyl-1-indanone C10H8O2 160 ModelSEED 0 1 0 null 0 -20.77 1.44009 7:7.68 9:-8.15;12:-7.07 null null null O=CC1=C(O)c2c(C1)cccc2 NWROWRUAPHQSLF-UHFFFAOYSA-N 27534;1099;19580 InChI=1S/C10H8O2/c11-6-8-5-7-3-1-2-4-9(7)10(8)12/h1-4,6,8H,5H2 C07719 2F1INDANONE cpd04855 MNXM6800 3-Hydroxy-1-indanone 3-Hydroxy-1-indanone C9H8O2 148 ModelSEED 0 1 0 null 0 -31.87 1.43625 7:15.47;8:13.92 10:-7.53;8:-3.17 null null null O=C1C[CH](c2c1cccc2)O UOBZGMJWBBQSLX-UHFFFAOYSA-N 28438;1513;20032 InChI=1S/C9H8O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4,8,10H,5H2 C07720 3H1INDANONE cpd04856 MNXM5338 (+)-(1R,2S)-cis-3,4-Dihydroxy-3,4-dihyd (+)-(1R,2S)-cis-3,4-Dihydroxy-3,4-dihyd C13H12O2 200 ModelSEED 0 1 0 null 0 3.8 2.51569 7:18.74;14:14.82;10:13.41 14:-3.27;10:-3.42 null null null O[C@H]1C=CC2=C([C@H]1O)c1ccccc1C2 BEUONYFZDLXHIB-AAEUAGOBSA-N 28234;18432;4 InChI=1S/C13H12O2/c14-11-6-5-9-7-8-3-1-2-4-10(8)12(9)13(11)15/h1-6,11,13-15H,7H2/t11-,13-/m0/s1 C07721 3-4DH3-4DHFLUORENE cpd04857 MNXM5496 3,4-Dihydroxy-3,4-dihydro-9-fluorenone 3,4-Dihydroxy-3,4-dihydro-9-fluorenone C13H10O3 214 ModelSEED 0 1 0 null 0 -32.58 2.56581 10:13.37;15:14.8 15:-3.28;13:-7.59;10:-3.45 null null null O[CH]1C=CC2=C([CH]1O)c1ccccc1C2=O NAUFEDHPWOGKDO-UHFFFAOYSA-N 27473;1375;19875 InChI=1S/C13H10O3/c14-10-6-5-9-11(13(10)16)7-3-1-2-4-8(7)12(9)15/h1-6,10,13-14,16H C07722 3-4DH3-4DH9FLUORENONE cpd04858 MNXM10193 4-Hydroxy-9-fluorenone 4-Hydroxy-9-fluorenone C13H8O2 196 ModelSEED 0 1 0 null 0 -6.16 2.70421 12:8.56 12:-6.1;13:-7.56 null null null Oc1cccc2c1c1ccccc1C2=O OZLKIIAMQWXVKQ-UHFFFAOYSA-N 27665;1850;20387 InChI=1S/C13H8O2/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13(10)15/h1-7,14H C07723 4H9FLUORENONE cpd04859 MNXM6579 1,2-Dihydroxyfluorene 1,2-Dihydroxyfluorene C13H10O2 198 ModelSEED 0 1 0 null 0 -9.26 2.67161 13:8.73;15:12.4;7:17.91 15:-6.29;13:-6.32 null null null Oc1ccc2c(c1O)Cc1c2cccc1 ZQLOWXRDVDYRGA-UHFFFAOYSA-N 28565;18894;506 InChI=1S/C13H10O2/c14-12-6-5-10-9-4-2-1-3-8(9)7-11(10)13(12)15/h1-6,14-15H,7H2 C07724 1-2DHFLUORENE cpd04860 MNXM35128 2-Hydroxy-4-(2-oxo-1,3-dihydro-2H-inden-1-ylidene)but-2-enoic acid 2-Hydroxy-4-(2-oxo-1,3-dihydro-2H-inden-1-ylidene)but-2-enoic acid C13H9O4 229 ModelSEED -1 1 0 null 0 -57.6 2.80582 16:3.59;15:13.64;7:10.97 15:-6.14;10:-5.78 null null null [O-]C(=O)C(=O)C/C=C/1\Cc2c(C1=O)cccc2 MZXLUQGYWMMWCS-WFMPKDELSA-M 1126;1127;19608;19609 InChI=1S/C13H10O4/c14-11(13(16)17)6-5-9-7-8-3-1-2-4-10(8)12(9)15/h1-6,14H,7H2,(H,16,17)/p-1/b9-5-,11-6- C07718;C07725 1OXO2YLIDENE;2OXO1YLIDENE cpd04861 MNXM6040 1-Formyl-2-indanone 1-Formyl-2-indanone C10H8O2 160 ModelSEED 0 1 0 null 0 -19.22 1.41995 2:7.34;7:15.42 11:-7.15;10:-8.23 null null null O=CC1=C(O)Cc2c1cccc2 TTZVRMUMCHLXAS-UHFFFAOYSA-N 28779;19041;624 InChI=1S/C10H8O2/c11-6-9-8-4-2-1-3-7(8)5-10(9)12/h1-4,6,9H,5H2 C07726 1F2INDANONE cpd04862 MNXM5181 2-Indanone 2-Indanone C9H8O 132 ModelSEED 0 1 0 null 0 9.52 1.45798 3:14.84;5:17.12 10:-7.52 null null null O=C1Cc2c(C1)cccc2 UMJJFEIKYGFCAT-UHFFFAOYSA-N 27930;1173;19664 InChI=1S/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2 C07727 2INDANONE cpd04863 MNXM3846 3-Isochromanone 3-Isochromanone C9H8O2 148 ModelSEED 0 1 0 null 0 -31.38 1.6309 11:-7.1 null null null O=C1OCc2c(C1)cccc2 ILHLUZUMRJQEAH-UHFFFAOYSA-N 28170;1563;20090 InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2 C07728 ISOCHROMANONE cpd04864 MNXM6238 Dibenzofuran Dibenzofuran C12H8O 168 ModelSEED 0 1 0 null 0 27.97 2.84854 7:-3.7 null null null c1ccc2c(c1)oc1c2cccc1 TXCDCPKCNAJMEE-UHFFFAOYSA-N 28145;23680;4499 InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H C07729 CPD-926 cpd04865 MNXM91898 2-Hydroxy-6-oxo-6-(2-hydroxyphenyl)-hexa-2,4-dienoate 2-Hydroxy-6-oxo-6-(2-hydroxyphenyl)-hexa-2,4-dienoate C12H9O5 233 ModelSEED -1 1 0 null 0 -116.25 1.4829 8:8.2;15:11.6;16:3.22 6:-7.45;8:-6.21;15:-6.21 null null null [O-]C(=O)C(=O)/C=C/C=C(/c1ccccc1O)\O MWGXDZHCLRMDFE-TZFLZTJBSA-L 1135;36538;19617;79172 InChI=1S/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,13,15H,(H,16,17)/p-2/b6-3-,11-7+ C07731 cpd04866 MNXM6367 Dibenzo-p-dioxin Dibenzo-p-dioxin C12H8O2 184 ModelSEED 0 1 0 null 0 -6.68 3.23111 3:-9.01 null null null c1ccc2c(c1)Oc1c(O2)cccc1 NFBOHOGPQUYFRF-UHFFFAOYSA-N 28891;23678;4497 InChI=1S/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H C07732 CPD-922 cpd04867 MNXM3435 2,2',3-Trihydroxydiphenylether 2,2',3-Trihydroxydiphenylether C12H9O4 217 ModelSEED -1 1 0 null 0 -69.74 2.13063 12:12.08;7:6.09;14:10.26 7:-6.65;14:-6.33;2:-9.29;12:-6.35 null null null Oc1ccccc1Oc1cccc(c1[O-])O XEAZDMSYJLCYDK-UHFFFAOYSA-L 27381;19277;853;79174 InChI=1S/C12H10O4/c13-8-4-1-2-6-10(8)16-11-7-3-5-9(14)12(11)15/h1-7,13-15H/p-2 C07733 CPD-923 cpd04868 MNXM3463 2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)-hexa-2,4-dienoate 2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)-hexa-2,4-dienoate C12H9O6 249 ModelSEED -1 1 0 null 0 -161.6 1.43411 17:2.91;16:11.29;6:10.17 16:-6.29;6:-4.35;11:-6.94 null null null O=C(Oc1ccccc1O)C/C=C/C(=O)C(=O)[O-] CULGWEQEASHZHP-NINQLNBYSA-M 19327;28990;1134;29008 InChI=1S/C12H10O6/c13-8-4-1-2-6-10(8)18-11(15)7-3-5-9(14)12(16)17/h1-7,13-14H,(H,16,17)/p-1/b7-3-,9-5+ C07734 CPD-924 cpd04869 MNXM155910 Etidronic acid Etidronic acid C2H4O7P2 202 ModelSEED -4 1 0 null 0 -448.03 0.943907 10:8.15;5:13.32;9:1.46;7:7.44;6:0.7 5:-5.01 null null null CC(P(=O)(O)[O-])(P(=O)(O)[O-])O DBVJJBKOTRCVKF-UHFFFAOYSA-K HMDB15210 4907;63588;77356 InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)/p-3 C07736 cpd04870 MNXM155507 Disopyramide phosphate Disopyramide phosphate C21H32N3O5P 437 ModelSEED 0 1 0 null 0 10000000 10000000 22:16.19 9:2.93;22:-0.85;24:10.42 null null null [O-]P(=O)(O)[O-].CC([NH+](C(C)C)CCC(c1ccccn1)(c1ccccc1)C(=O)N)C CGDDQFMPGMYYQP-UHFFFAOYSA-N 4658 InChI=1S/C21H29N3O.H3O4P/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19;1-5(2,3)4/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25);(H3,1,2,3,4) C07740 cpd04871 MNXM62534 Moricizine Moricizine C22H25N3O4S 427 ModelSEED 0 1 0 null 0 -31.01 3.43999 15:12.05 21:6.73;15:-1.13;2:-2.72;30:-7 null null null CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1c(S2)cccc1 FUBVWMNBEHXPSU-UHFFFAOYSA-N HMDB14818 6997;239866 InChI=1S/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27) C07743 cpd04872 MNXM80462 Quinidine sulfate Quinidine sulfate C40H50N4O8S 746 ModelSEED 0 1 0 null 0 10000000 10000000 11:13.93 8:4.44;15:8.19;14:-7.01;11:-3.26 null null null null 28482;26497;8722 cpd04873 MNXM95933 Tolterodine Tolterodine C22H32NO 326 ModelSEED 1 1 0 null 0 41.47 2.18662 19:10.28 2:11.01;19:-5.21 null null null Cc1ccc(c(c1)[C@@H](c1ccccc1)CC[NH+](C(C)C)C(C)C)O OOGJQPCLVADCPB-HXUWFJFHSA-O HMDB15170 9622 InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/p+1/t20-/m1/s1 C07750 cpd04874 MNXM51483 Dofetilide Dofetilide C19H28N3O5S2 442 ModelSEED 1 1 0 null 0 10000000 10000000 4:10.15;25:10.78 18:-8.55;14:8.99 null null null C[NH+](CCc1ccc(cc1)NS(=O)(=O)C)CCOc1ccc(cc1)NS(=O)(=O)C IXTMWRCNAAVVAI-UHFFFAOYSA-O HMDB14349 4681 InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3/p+1 C07751 cpd04875 MNXM151900 Alendronate Alendronate C4H10NO7P2 246 ModelSEED -3 1 0 null 0 -445.77 0.993416 6:0.69;7:7.43;5:13.14;10:8.14;9:1.45 14:9.91;5:-5.09 null null null [NH3+]CCCC(P(=O)(O)[O-])(P(=O)(O)[O-])O OGSPWJRAVKPPFI-UHFFFAOYSA-L HMDB01915 2567;50647 InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/p-2 C07752 ALENDRONATE cpd04876 MNXM57042 Ibutilide Ibutilide C20H37N2O3S 385 ModelSEED 1 1 0 null 0 10000000 10000000 11:9.72;8:14.41 14:10.4;8:-3.04 null null null CCCCCCC[NH+](CCC[CH](c1ccc(cc1)NS(=O)(=O)C)O)CC ALOBUEHUHMBRLE-UHFFFAOYSA-O HMDB14453 5856 InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3/p+1 C07753 cpd04877 MNXM157662 Magnesium chloride Magnesium chloride Cl2Mg 94 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [Mg+2].Cl.Cl TWRXJAOTZQYOKJ-UHFFFAOYSA-L 6636 InChI=1S/2ClH.Mg/h2*1H;/q;;+2/p-2 C07755 MGCL2 cpd04878 MNXM4186 7-ACA 7-ACA C10H11N2O5S 271 ModelSEED -1 1 0 null 0 -142.9 1.84649 12:3.42 18:6.69;1:-9.62;17:-7 null null null CC(=O)OCC1=C(C(=O)[O-])N2[C@H](SC1)[C@@H](C2=O)[NH3+] HSHGZXNAXBPPDL-HZGVNTEJSA-N 2255;58501 InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1 C07756 CPD-7271 cpd04879 MNXM43436 Bendroflumethiazide Bendroflumethiazide C15H14F3N3O4S2 421 ModelSEED 0 1 0 null 0 10000000 10000000 20:9.11;4:10.83;10:9.84 4:-3.09 null null null O=S1(=O)N[CH](Cc2ccccc2)Nc2c1cc(c(c2)C(F)(F)F)S(=O)(=O)N HDWIHXWEUNVBIY-UHFFFAOYSA-N HMDB14580 3013;615239 InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23) C07758 cpd04880 MNXM43647 Benzthiazide Benzthiazide C15H14ClN3O4S3 431 ModelSEED 0 1 0 null 0 10000000 10000000 17:9.16;10:7.09 3:-3.59 null null null Clc1cc2N=C(CSCc3ccccc3)[N-]S(=O)(=O)c2cc1S(=O)(=O)N QAQGYVOIRVUOHV-UHFFFAOYSA-N HMDB14702 3047 InChI=1S/C15H13ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H2-,17,18,19,20,21)/q-1 C07759 cpd04881 MNXM723651 Brinzolamide Brinzolamide C12H22N3O5S3 384 ModelSEED 1 1 0 null 0 10000000 10000000 17:8.23 12:7.4;22:-2.64 null null null COCCCN1C[C@H](NCC)c2c(S1(=O)=O)sc(c2)S(=O)(=O)N HCRKCZRJWPKOAR-JTQLQIEISA-N HMDB15325 3176;499968;41212 InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1 C07760 cpd04882 MNXM16613 Cefalotin Cefalotin C16H15N2O6S2 395 ModelSEED -1 1 0 null 0 -139.67 2.60383 17:3.63;9:14.57 26:-7.09;2:-6.31;9:-4.77;22:-8.14 null null null CC(=O)OCC1=C(C(=O)[O-])N2[C@H](SC1)[C@@H](C2=O)NC(=O)Cc1cccs1 XIURVHNZVLADCM-IUODEOHRSA-M HMDB14599 124991;41547;50895;50897 InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/p-1/t12-,15-/m1/s1 C07761 CPD-9229 cpd04883 MNXM56789 Hydroflumethiazide Hydroflumethiazide C8H8F3N3O4S2 331 ModelSEED 0 1 0 null 0 10000000 10000000 4:11.32;10:9.89;18:9.13 4:-2.74 null null null FC(c1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N)(F)F DMDGGSIALPNSEE-UHFFFAOYSA-N HMDB14912 5784 InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16) C07763 cpd04884 MNXM61635 Methazolamide Methazolamide C5H8N4O3S2 236 ModelSEED 0 1 0 null 0 10000000 10000000 12:8.64;10:19.39 6:-7.28;4:-4.71 null null null CC(=O)/N=c\1/sc(nn1C)S(=O)(=O)N QSQFNJKOCUNQPP-QPJJXVBHSA-N HMDB14841 6822;94513 InChI=1S/C5H7N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H-,6,11,12)/q-1/b7-4+ C07764 cpd04885 MNXM61696 Methyclothiazide Methyclothiazide C9H11Cl2N3O4S2 359 ModelSEED 0 1 0 null 0 10000000 10000000 3:10.56;18:9.38 3:-3.4 null null null ClC[CH]1Nc2cc(Cl)c(cc2S(=O)(=O)N1C)S(=O)(=O)N CESYKOGBSMNBPD-UHFFFAOYSA-N HMDB14377 6847 InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16) C07765 cpd04886 MNXM77787 Polythiazide Polythiazide C11H13ClF3N3O4S3 439 ModelSEED 0 1 0 null 0 10000000 10000000 3:10.67;18:9.41 3:-3.14 null null null CN1[CH](CSCC(F)(F)F)Nc2c(S1(=O)=O)cc(c(c2)Cl)S(=O)(=O)N CYLWJCABXYDINA-UHFFFAOYSA-N HMDB15419 8327 InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20) C07766 cpd04887 MNXM87825 Trichlormethiazide Trichlormethiazide C8H8Cl3N3O4S2 379 ModelSEED 0 1 0 null 0 10000000 10000000 8:9.75;5:10.39;16:9.13 5:-4.06 null null null ClC([CH]1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(=O)(=O)N)Cl LMJSLTNSBFUCMU-UHFFFAOYSA-N HMDB15156 9683 InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16) C07767 cpd04888 MNXM43149 Azelastine Azelastine C22H24ClN3O 381 ModelSEED 0 1 0 null 0 87.04 2.77214 8:-8.95;4:8.88;9:0.55 null null null C[NH+]1CCC[CH](CC1)n1nc(Cc2ccc(cc2)Cl)c2c(c1=O)cccc2 MBUVEWMHONZEQD-UHFFFAOYSA-O HMDB15107 2950 InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3/p+1 C07768 cpd04889 MNXM82932 Sulbactam Sulbactam C8H10NO5S 232 ModelSEED -1 1 0 null 0 10000000 10000000 11:2.59 3:-6.38 null null null [O-]C(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C FKENQMMABCRJMK-RITPCOANSA-M 9321 InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/p-1/t5-,6+/m1/s1 C07770 cpd04890 MNXM161413 Tazobactam Tazobactam C10H11N4O5S 299 ModelSEED -1 1 0 null 0 10000000 10000000 11:2.37 19:-9.68;18:0.76;3:-6.39 null null null [O-]C(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)Cn1ccnn1 LPQZKKCYTLCDGQ-WEDXCCLWSA-M HMDB15544 85193;9421;45973 InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/p-1/t7-,8+,10+/m1/s1 C07771 cpd04891 MNXM41725 Ambenonium Ambenonium C28H42Cl2N4O2 536 ModelSEED 2 1 0 null 0 114.94 4.59775 12:12.39;20:16.54 12:-5.22;20:-5.22 null null null CC[N+](Cc1ccccc1Cl)(CCNC(=O)C(=O)NCC[N+](Cc1ccccc1Cl)(CC)CC)CC OMHBPUNFVFNHJK-UHFFFAOYSA-P HMDB15254 2627 InChI=1S/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2 C07773 cpd04892 MNXM43143 Azatadine Azatadine C20H22N2 290 ModelSEED 0 1 0 null 0 145.08 3.1606 19:7.91;15:4.34 null null null C[NH+]1CC/C(=C/2\c3ccccc3CCc3c2nccc3)/CC1 SEBMTIQKRHYNIT-UHFFFAOYSA-O HMDB14857 2946 InChI=1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3/p+1 C07774 cpd04893 MNXM44878 Buclizine Buclizine C28H33ClN2 432 ModelSEED 0 1 0 null 0 151.25 2.95986 2:2.2;17:8.04 null null null Clc1ccc(cc1)[CH](c1ccccc1)N1CC[NH+](CC1)Cc1ccc(cc1)C(C)(C)C MOYGZHXDRJNJEP-UHFFFAOYSA-O HMDB14498 3205;61192 InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3/p+1 C07777 cpd04894 MNXM46187 Cetirizine Cetirizine C21H24ClN2O3 387 ModelSEED -1 1 0 null 0 18.4 2.33743 26:3.6 14:2.12;17:7.79;23:-5.34 null null null [O-]C(=O)COCC[NH+]1CCN(CC1)[CH](c1ccc(cc1)Cl)c1ccccc1 ZKLPARSLTMPFCP-UHFFFAOYSA-N HMDB05032 3561 InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) C07778 cpd04895 MNXM52002 Emedastine Emedastine C17H26N4O 302 ModelSEED 0 1 0 null 0 103.74 2.7576 13:5.62;20:-2.86;5:8.68;4:-7.3 null null null CCOCCn1c(nc2c1cccc2)N1CCC[NH+](CC1)C KBUZBQVCBVDWKX-UHFFFAOYSA-O HMDB15216 4779;119712 InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3/p+1 C07785 cpd04896 MNXM65510 Olopatadine Olopatadine C21H23NO3 337 ModelSEED 0 1 0 null 0 0.34 3.83332 24:3.78 19:9.76;1:-6.55 null null null [O-]C(=O)Cc1ccc2c(c1)/C(=C\CC[NH+](C)C)/c1ccccc1CO2 JBIMVDZLSHOPLA-QGMBQPNBSA-N HMDB14906 7769;94593 InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8+ C07789 cpd04897 MNXM74912 Phenindamine Phenindamine C19H19N 261 ModelSEED 0 1 0 null 0 126.27 2.74671 1:18.01 12:8.72 null null null C[NH+]1CCC2=C(C1)[CH](c1ccccc1)c1c2cccc1 ISFHAYSTHMVOJR-UHFFFAOYSA-O HMDB15556 8065 InChI=1S/C19H19N/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14/h2-10,19H,11-13H2,1H3/p+1 C07790 cpd04898 MNXM64233 Naratriptan Naratriptan C17H26N3O2S 336 ModelSEED 1 1 0 null 0 10000000 10000000 6:17.11;13:11.67 20:9.18;2:-4.88 null null null CNS(=O)(=O)CCc1ccc2c(c1)c(c[nH]2)[CH]1CC[NH+](CC1)C AMKVXSZCKVJAGH-UHFFFAOYSA-O HMDB15087 7478 InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3/p+1 C07792 cpd04899 MNXM104565 Dihydroergotamine Dihydroergotamine C33H37N5O5 583 ModelSEED 0 1 0 null 0 10000000 10000000 42:17.06;16:14.28;5:9.95 38:-5.36;5:-5.03;4:-6.24;16:-5.93;8:-4.6;31:8.87 null null null O=C([C@H]1C[NH+](C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3)N[C@]1(C)O[C@@]2(N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1[C@H]2CCC1)O LUZRJRNZXALNLM-JGRZULCMSA-O HMDB14465 4562;4826;658566 InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/p+1/t21-,23-,25-,26+,27+,32-,33+/m1/s1 C07798 CPD-14462 cpd04900 MNXM584575 Formoterol Formoterol C19H25N2O4 345 ModelSEED 1 1 0 null 0 -59.09 2.24999 10:15.56;12:8.61;8:14.2 12:-6.18;24:-6.33;11:9.81;8:-3.18;10:-0.94 null null null O=CNc1cc(ccc1O)[CH](C[NH2+][CH](Cc1ccc(cc1)OC)C)O BPZSYCZIITTYBL-UHFFFAOYSA-O HMDB15118 63082 InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/p+1 C07805 cpd04901 MNXM76971 Pirbuterol Pirbuterol C12H21N2O3 241 ModelSEED 1 1 0 null 0 -59.82 1.77982 13:14.39;7:13.56;12:8.09 7:-3.43;11:9.49;13:-3.25;2:2.81;12:-5.94 null null null OCc1nc(ccc1O)[CH](C[NH2+]C(C)(C)C)O VQDBNKDJNJQRDG-UHFFFAOYSA-O HMDB15407 8245 InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3/p+1 C07807 cpd04902 MNXM156087 Flavoxate Flavoxate C24H25NO4 391 ModelSEED 0 1 0 null 0 -23.6 2.72027 14:-7.33;11:-7.98;23:7.29 null null null O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)OCC[NH+]1CCCCC1 SPIUTQOUKAMGCX-UHFFFAOYSA-O HMDB15279 5088;61236 InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3/p+1 C07809 cpd04903 MNXM56466 Hexocyclium Hexocyclium C20H33N2O 317 ModelSEED 1 1 0 null 0 10000000 10000000 21:13.54 15:4.95;21:-3.44 null null null C[N+]1(C)CCN(CC1)CC(c1ccccc1)(C1CCCCC1)O ZRYHPQCHHOKSMD-UHFFFAOYSA-N 5707 InChI=1S/C20H33N2O/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3/q+1 C07811 cpd04904 MNXM43385 Beclometasone dipropionate Beclometasone dipropionate C28H37ClO7 520 ModelSEED 0 1 0 null 0 -209.29 9.46477 21:13.93;34:19.29;11:15.58 12:-8.72;18:-7.35;28:-6.76;36:-5.29;21:-3.26 null null null CCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)Cl)C(=O)COC(=O)CC KUVIULQEHSCUHY-XYWKZLDCSA-N HMDB14538 3002 InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1 C07813 cpd04905 MNXM56600 Homatropine Homatropine C16H21NO3 275 ModelSEED 0 1 0 null 0 10000000 10000000 14:12.17 14:-4.04;5:9.35;12:-7.52 null null null O[CH](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[NH+]2C ZTVIKZXZYLEVOL-MCOXGKPRSA-O 5747 InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/p+1/t12-,13+,14+,15? C07814 cpd04906 MNXM53706 Fluticasone Fluticasone C22H28F2O4S 426 ModelSEED 0 1 0 null 0 10000000 10000000 20:14.89;29:12.35;3:17.62 20:-2.85;29:-3.96;18:-6.21;24:-6.81 null null null FCSC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F MGNNYOODZCAHBA-GQKYHHCASA-N HMDB05036 5134 InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1 C07815 cpd04907 MNXM62337 Mometasone Mometasone C22H28Cl2O4 426 ModelSEED 0 1 0 null 0 -107.83 9.42851 26:14.96;17:19.29;12:13.92;23:12.62 25:-5.3;23:-3.83;27:-8.33;12:-3.26 null null null ClCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)Cl QLIIKPVHVRXHRI-CXSFZGCWSA-N HMDB14902 6970 InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 C07816 cpd04908 MNXM62338 Mometasone furoate Mometasone furoate C27H30Cl2O6 520 ModelSEED 0 1 0 null 0 -144.65 9.62771 33:19.29;12:15.16;21:13.91 23:-4.55;35:-5.39;17:-8.72;13:-8.08;21:-3.26 null null null ClCC(=O)[C@@]1(OC(=O)c2ccco2)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)Cl WOFMFGQZHJDGCX-ZULDAHANSA-N 47564;6971 InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25+,26+,27+/m1/s1 C07817 cpd04909 MNXM61409 Mepenzolate Mepenzolate C21H26NO3 340 ModelSEED 1 1 0 null 0 10000000 10000000 25:11.16 25:-4.48;19:-7.57 null null null O=C(C(c1ccccc1)(c1ccccc1)O)O[CH]1CCC[N+](C1)(C)C GKNPSSNBBWDAGH-UHFFFAOYSA-N HMDB15591 6752;94411 InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1 C07818 cpd04910 MNXM51742 Dyphylline Dyphylline C10H14N4O4 254 ModelSEED 0 1 0 null 0 -61.95 2.85972 17:14.13;18:15.71 5:-4.71;17:-3.13;6:1.45;18:-2.89 null null null OC[CH](Cn1cnc2c1c(=O)n(C)c(=O)n2C)O KSCFJBIXMNOVSH-UHFFFAOYSA-N HMDB14789 4728;681819 InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3 C07819 cpd04911 MNXM53535 Flumazenil Flumazenil C15H14FN3O3 303 ModelSEED 0 1 0 null 0 -59.44 2.66749 5:-0.6;20:-8.36;16:3.27 null null null CCOC(=O)c1ncn2c1CN(C)C(=O)c1c2ccc(c1)F OFBIFZUFASYYRE-UHFFFAOYSA-N HMDB15336 5103 InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3 C07825 cpd04912 MNXM42448 Aprobarbital Aprobarbital C10H14N2O3 210 ModelSEED 0 1 0 null 0 -80.3 1.67178 8:11.25;6:7.58 8:-6.05;6:-6.05 null null null C=CCC1(C(C)C)C(=O)NC(=O)NC1=O UORJNBVJVRLXMQ-UHFFFAOYSA-N HMDB15441 2791 InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15) C07826 cpd04913 MNXM44951 Butabarbital Butabarbital C10H16N2O3 212 ModelSEED 0 1 0 null 0 -102 1.64969 8:11.25;6:7.58 8:-6.05;6:-6.05 null null null CC[CH](C1(CC)C(=O)NC(=O)NC1=O)C ZRIHAIZYIMGOAB-UHFFFAOYSA-N HMDB14382 3228 InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15) C07827 cpd04914 MNXM61419 Mephobarbital Mephobarbital C13H14N2O3 246 ModelSEED 0 1 0 null 0 -57.53 1.65807 10:7.8 8:-6.17;10:-6.1 null null null CCC1(C(=O)NC(=O)N(C1=O)C)c1ccccc1 ALARQZQTBTVLJV-UHFFFAOYSA-N HMDB14987 6758;165567 InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18) C07829 cpd04915 MNXM52704 Ethinamate Ethinamate C9H13NO2 167 ModelSEED 0 1 0 null 0 37.81 5.47361 8:15.37 8:-1.18 null null null C#CC1(CCCCC1)OC(=O)N GXRZIMHKGDIBEW-UHFFFAOYSA-N HMDB15165 4884;553538 InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11) C07832 cpd04916 MNXM52692 Ethchlorvynol Ethchlorvynol C7H9ClO 144 ModelSEED 0 1 0 null 0 81.29 5.34495 5:12.84 5:-3.74 null null null CCC(C#C)(/C=C/Cl)O ZEHYJZXQEQOSON-AATRIKPKSA-N HMDB14335 4882;119469 InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3/b6-5+ C07833 cpd04917 MNXM67621 Paraldehyde Paraldehyde C6H12O3 132 ModelSEED 0 1 0 null 0 -106.23 2.80165 3:-6.02;7:-7.85;2:-4.2 null null null C[CH]1O[CH](C)O[CH](O1)C SQYNKIJPMDEDEG-UHFFFAOYSA-N HMDB32456 27909;25854;7920 InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3 C07834 cpd04918 MNXM722761 gmhep7p D-Glycero-D-manno-heptose7-phosphate C7H13O10P 289 ModelSEED -2 1 0 null 0 -467.2 1.5599 17:6.77;14:14.15;6:13.6;9:12.95;12:11.61;16:1.78 14:-3.73;11:-3.51;12:-4.26;6:-3.5;3:-4.11;9:-3.38 null null null O[C@@H]([C@H]1O[C@@H](O)[C@H]([C@H]([C@@H]1O)O)O)COP(=O)([O-])[O-] SDADNVAZGVDAIM-ZUHYCWGWSA-L 28723;21032;4190;59955;60202;60204 InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7-/m1/s1 C07836;C19882 gmhep7p CPD-12543;D-ALPHABETA-D-HEPTOSE-7-PHOSPHATE cpd04919 MNXM53744 Fomepizole Fomepizole C4H6N2 82 ModelSEED 0 1 0 null 0 33.37 1.10066 6:15.82 5:2.83 null null null Cc1c[nH]nc1 RIKMMFOAQPJVMX-UHFFFAOYSA-N HMDB15344 5141 InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6) C07837 CPD0-1652 cpd04920 MNXM1661 gmhep1p D-Glycero-D-manno-heptose1-phosphate C7H13O10P 289 ModelSEED -2 1 0 null 0 -467.2 1.5599 17:6.52;12:14.89;9:13.93;16:1.48;7:13.35;14:12.62 14:-3.74;12:-3.51;7:-3.5;9:-3.37;2:-4.14;13:-2.9 null null null OC[C@H]([C@H]1O[C@@H](OP(=O)([O-])[O-])[C@H]([C@H]([C@@H]1O)O)O)O KMEJCSKJXSBBAN-QTNLNCNHSA-L 28137;21031;4189;60002;61593 InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7+/m1/s1 C07838 gmhep1p D-BETA-D-HEPTOSE-1-P cpd04921 MNXM52725 Ethotoin Ethotoin C11H12N2O2 204 ModelSEED 0 1 0 null 0 -26.11 1.46884 1:16.23;4:13.06 4:-4.37;7:-6 null null null CCN1C(=O)N[CH](C1=O)c1ccccc1 SZQIFWWUIBRPBZ-UHFFFAOYSA-N HMDB14892 4888;250452 InChI=1S/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15) C07839 cpd04922 MNXM53844 Fosphenytoin Fosphenytoin C16H14N2O6P 361 ModelSEED -1 1 0 null 0 -242.53 2.02654 3:1.65;5:6.65;8:12.62 9:-6.79;8:-5.19 null null null O=C1N(COP(=O)([O-])[O-])C(=O)NC1(c1ccccc1)c1ccccc1 XWLUWCNOOVRFPX-UHFFFAOYSA-L HMDB15417 5165 InChI=1S/C16H15N2O6P/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23/h1-10H,11H2,(H,17,20)(H2,21,22,23)/p-2 C07840 cpd04923 MNXM60002 Levetiracetam Levetiracetam C8H14N2O2 170 ModelSEED 0 1 0 null 0 -50.37 1.29785 10:16.09 10:-0.77;1:-4.87 null null null CC[C@H](N1CCCC1=O)C(=O)N HPHUVLMMVZITSG-LURJTMIESA-N HMDB15333 6437 InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m0/s1 C07841 cpd04924 MNXM61655 Methohexital Methohexital C14H18N2O3 262 ModelSEED 0 1 0 null 0 16.79 4.89271 8:7.83 8:-6.08;6:-6.16 null null null CCC#C[CH](C1(CC=C)C(=O)NC(=O)N(C1=O)C)C NZXKDOXHBHYTKP-UHFFFAOYSA-N HMDB14617 102216;6833;60792 InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19) C07844 cpd04925 MNXM86933 Thiamylal Thiamylal C12H18N2O2S 254 ModelSEED 0 1 0 null 0 10000000 10000000 6:7.2;8:10.72 8:-5.09;6:-5.09 null null null CCC[CH](C1(CC=C)C(=O)NC(=S)NC1=O)C XLOMZPUITCYLMJ-UHFFFAOYSA-M HMDB15285 9536 InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)/p-1 C07846 cpd04926 MNXM61627 Methantheline Methantheline C21H26NO3 340 ModelSEED 1 1 0 null 0 16.39 3.48987 10:18.1 7:-8.85;17:-7.19 null null null CC[N+](CCOC(=O)[CH]1c2ccccc2Oc2c1cccc2)(CC)C GZHFODJQISUKAY-UHFFFAOYSA-N HMDB15075 6817 InChI=1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1 C07849 cpd04927 MNXM66161 Oxyphencyclimine Oxyphencyclimine C20H29N2O3 345 ModelSEED 1 1 0 null 0 -11.66 2.53949 23:11.69 24:-8.2;23:-4.25;5:8.37 null null null CN1CCC[NH+]=C1COC(=O)C(c1ccccc1)(C1CCCCC1)O DUDKAZCAISNGQN-UHFFFAOYSA-O HMDB14527 7868 InChI=1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3/p+1 C07851 cpd04928 MNXM78235 Propiverine Propiverine C23H29NO3 367 ModelSEED 0 1 0 null 0 7.42 2.0793 2:8.72;22:-3.63;26:-7.97 null null null CCCOC(c1ccccc1)(c1ccccc1)C(=O)O[CH]1CC[NH+](CC1)C QPCVHQBVMYCJOM-UHFFFAOYSA-O HMDB41999 8493 InChI=1S/C23H29NO3/c1-3-18-26-23(19-10-6-4-7-11-19,20-12-8-5-9-13-20)22(25)27-21-14-16-24(2)17-15-21/h4-13,21H,3,14-18H2,1-2H3/p+1 C07852 cpd04929 MNXM47221 Clidinium Clidinium C22H26NO3 352 ModelSEED 1 1 0 null 0 10000000 10000000 25:11.16 25:-4.48;10:-7.57 null null null O=C(C(c1ccccc1)(c1ccccc1)O)O[CH]1C[N+]2(C)CC[CH]1CC2 HOOSGZJRQIVJSZ-NNBUQUNQSA-N HMDB14909 3743;126351;95170 InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1/t17-,20?,23+ C07853 cpd04931 MNXM87909 Tridihexethyl Tridihexethyl C21H36NO 318 ModelSEED 1 1 0 null 0 76.51 2.51061 19:13.68 19:-3.37 null null null CC[N+](CCC(c1ccccc1)(C1CCCCC1)O)(CC)CC NPRHVSBSZMAEIN-UHFFFAOYSA-N HMDB14648 9701 InChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1 C07861 cpd04932 MNXM161883 Tridihexethyl iodide Tridihexethyl iodide I 127 ModelSEED -1 1 0 null 0 10000000 10000000 23:13.68 23:-3.37 null null null CC[N+](CCC(c1ccccc1)(C1CCCCC1)O)(CC)CC.I VFEDLMLHAGASHB-UHFFFAOYSA-M 9704 InChI=1S/C21H36NO.HI/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1 C07862 cpd04933 MNXM80543 Rabeprazole Rabeprazole C18H21N3O3S 359 ModelSEED 0 1 0 null 0 10000000 10000000 11:17.59;3:9.35 15:6.24;20:-9.25;5:3.33;24:-2.65 null null null COCCCOc1ccnc(c1C)CS(=O)c1nc2c([nH]1)cccc2 YREYEVIYCVEVJK-UHFFFAOYSA-N HMDB05026 49199;8768 InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21) C07864 cpd04934 MNXM160758 Rabeprazole sodium Rabeprazole sodium Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 11:17.59;5:9.35 15:6.24;20:-9.25;3:3.33;24:-2.65 null null null COCCCOc1ccnc(c1C)CS(=O)c1nc2c([nH]1)cccc2.[Na+] KRCQSTCYZUOBHN-UHFFFAOYSA-N 8769 InChI=1S/C18H20N3O3S.Na/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;/h3-4,6-9H,5,10-12H2,1-2H3;/q-1;+1 C07865 cpd04935 MNXM51489 Dolasetron Dolasetron C19H20N2O3 324 ModelSEED 0 1 0 null 0 10000000 10000000 20:18.25;8:12.18 15:5.68;5:-7.05;24:-8.34 null null null O=C1CN2[CH]3C[CH]1C[CH]2C[CH](C3)OC(=O)c1c[nH]c2c1cccc2 UKTAZPQNNNJVKR-UHFFFAOYSA-N HMDB14895 4682 InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2 C07866 cpd04936 MNXM157945 Metoclopramide Metoclopramide C14H23ClN3O2 300 ModelSEED 1 1 0 null 0 -13.6 2.04396 14:18.78;8:14.49 16:9.04;14:1.64;6:-7.49;8:-0.38 null null null CC[NH+](CCNC(=O)c1cc(Cl)c(cc1OC)N)CC TTWJBBZEZQICBI-UHFFFAOYSA-O HMDB15363 107736;6898;61170;61172 InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)/p+1 C07868 cpd04937 MNXM44430 Bismuth subsalicylate Bismuth subsalicylate C7H5BiO4 362 ModelSEED 2 1 0 null 0 10000000 10000000 12:14.3 8:-6.8;12:-3.1 null null null O[Bi]1OC(=O)c2c(O1)cccc2 ZREIPSZUJIFJNP-UHFFFAOYSA-K HMDB15408 261649;3126 InChI=1S/C7H6O3.Bi.H2O/c8-6-4-2-1-3-5(6)7(9)10;;/h1-4,8H,(H,9,10);;1H2/q;+3;/p-3 C07870 cpd04938 MNXM50625 Difenoxin Difenoxin C28H27N2O2 423 ModelSEED -1 1 0 null 0 73.55 5.5948 31:3.48 16:9.41 null null null N#CC(c1ccccc1)(c1ccccc1)CC[NH+]1CCC(CC1)(C(=O)[O-])c1ccccc1 UFIVBRCCIRTJTN-UHFFFAOYSA-N 4534 InChI=1S/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32) C07871 cpd04939 MNXM155475 Diphenoxylate Diphenoxylate C30H32N2O2 452 ModelSEED 0 1 0 null 0 79.32 5.61409 18:8.5;25:-7.26 null null null CCOC(=O)C1(CC[NH+](CC1)CCC(c1ccccc1)(c1ccccc1)C#N)c1ccccc1 HYPPXZBJBPSRLK-UHFFFAOYSA-O HMDB15213 4639 InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3/p+1 C07872 cpd04940 MNXM32343 Docusate hydrogen Docusate hydrogen C20H37O7S 421 ModelSEED -1 1 0 null 0 -255.892 1.60921 3:18.32;8:-0.75 6:-7.53;13:-6.87 null null null CCCC[CH](COC(=O)C[CH](S(=O)(=O)[O-])C(=O)OC[CH](CCCC)CC)CC HNSDLXPSAYFUHK-UHFFFAOYSA-M HMDB32386 534 InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)/p-1 C07874 cpd04941 MNXM44959 Butamben Butamben C11H15NO2 193 ModelSEED 0 1 0 null 0 -39.98 1.06818 12:2.76;6:-8.12 null null null CCCCOC(=O)c1ccc(cc1)N IUWVALYLNVXWKX-UHFFFAOYSA-N 3231;86302 InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3 C07875 cpd04942 MNXM95254 Magnesia, [Milk of] Magnesia, [Milk of] H2MgO2 58 ModelSEED 1 1 0 null 0 10000000 10000000 3:18.77;2:18.77 3:-3.82;2:-0.85 null null null O.O.[Mg+2] InChI=1S/Mg.H4O2/h;2*1H2/q+2;; cpd04943 MNXM46479 Chloroprocaine Chloroprocaine C13H20ClN2O2 271 ModelSEED 1 1 0 null 0 -31.87 1.76813 14:8.96;8:-8.67;12:2.09 null null null CC[NH+](CCOC(=O)c1ccc(cc1Cl)N)CC VDANGULDQQJODZ-UHFFFAOYSA-O HMDB15292 3636 InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3/p+1 C07877 cpd04944 MNXM46794 Dibucaine Dibucaine C20H30N3O2 344 ModelSEED 1 1 0 null 0 26.28 2.31191 13:14.57 13:-0.24;16:9.04;7:0.76 null null null CCCCOc1nc2ccccc2c(c1)C(=O)NCC[NH+](CC)CC PUFQVTATUTYEAL-UHFFFAOYSA-O HMDB14668 247956;4500 InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)/p+1 C07879 cpd04945 MNXM146506 UDCA Ursodeoxycholate C24H39O4 391 ModelSEED -1 1 0 null 0 -126.15 7.14105 22:18.3;27:4.6 22:-1.43;19:-0.54 null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)[O-])C)C)O)C RUDATBOHQWOJDD-UZVSRGJWSA-M HMDB00946;HMDB15525 78604;9907 InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 C07880 HC02194 CPD-10534 cpd04946 MNXM51729 Dyclonine Dyclonine C18H27NO2 289 ModelSEED 0 1 0 null 0 22.92 1.75541 7:15.88 8:-8.4;11:-6.62;12:7.66 null null null CCCCOc1ccc(cc1)C(=O)CC[NH+]1CCCCC1 BZEWSEKUUPWQDQ-UHFFFAOYSA-O HMDB14783 4724 InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3/p+1 C07881 cpd04947 MNXM101154 Dextroamphetamine Dextroamphetamine C9H14N 136 ModelSEED 1 1 0 null 0 28.4 0.826731 10:10.01 null null null C[C@@H](Cc1ccccc1)[NH3+] KWTSXDURSIMDCE-QMMMGPOBSA-O HMDB15516 4469 InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/p+1/t8-/m0/s1 C07884 CPD-7658 cpd04948 MNXM16401 Brimonidine Brimonidine C11H11BrN5 293 ModelSEED 1 1 0 null 0 102.22 2.70294 12:17.76 6:-1.02;14:-3.95;4:3.29;15:8.32;12:-3.08 null null null Brc1c(ccc2c1nccn2)[NH+]=C1NCCN1 XYLJNLCSTIOKRM-UHFFFAOYSA-O HMDB14627 3175 InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)/p+1 C07886 cpd04949 MNXM157172 Levobupivacaine Levobupivacaine C18H28N2O 288 ModelSEED 0 1 0 null 0 37.01 1.74978 7:12.77 2:7.7;7:-0.5 null null null CCCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C LEBVLXFERQHONN-INIZCTEOSA-O HMDB15137 6149;77458 InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/p+1/t16-/m0/s1 C07887 cpd04950 MNXM147071 Cyclophosphamide anhydrous Cyclophosphamide anhydrous C7H15Cl2N2O2P 260 ModelSEED 0 1 0 null 0 10000000 10000000 3:12.78 3:-0.57;2:0.02 null null null ClCCN(P1(=O)NCCCO1)CCCl CMSMOCZEIVJLDB-UHFFFAOYSA-N HMDB14672 4027 InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) C07888 cpd04951 MNXM61415 Mephentermine Mephentermine C11H18N 164 ModelSEED 1 1 0 null 0 35.34 1.27103 8:10.3 null null null CC(Cc1ccccc1)([NH2+]C)C RXQCGGRTAILOIN-UHFFFAOYSA-O HMDB15452 6755 InChI=1S/C11H17N/c1-11(2,12-3)9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3/p+1 C07889 cpd04952 MNXM157977 Midodrine Midodrine C12H19N2O4 255 ModelSEED 1 1 0 null 0 -89.69 1.51784 13:15.26;9:13.86 9:-3.28;6:-6.65;13:-0.38;18:7.44;12:-5.94 null null null COc1ccc(cc1[CH](CNC(=O)C[NH3+])O)OC PTKSEFOSCHHMPD-UHFFFAOYSA-O HMDB14356 6933;73243 InChI=1S/C12H18N2O4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16)/p+1 C07890 cpd04953 MNXM77934 Pramoxine Pramoxine C17H27NO3 293 ModelSEED 0 1 0 null 0 -8.49 1.95964 21:-7.33;4:-6.8;10:-6.16;13:7.06 null null null CCCCOc1ccc(cc1)OCCC[NH+]1CCOCC1 DQKXQSGTHWVTAD-UHFFFAOYSA-O 8357 InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3/p+1 C07892 cpd04954 MNXM78238 Propoxycaine Propoxycaine C16H27N2O3 295 ModelSEED 1 1 0 null 0 -48.1 1.82435 6:-7.69;8:-8.97;17:8.96;13:2.45 null null null CCCOc1cc(N)ccc1C(=O)OCC[NH+](CC)CC CAJIGINSTLKQMM-UHFFFAOYSA-O 8496 InChI=1S/C16H26N2O3/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3/p+1 C07895 cpd04955 MNXM128583 Naphazoline hydrochloride Naphazoline hydrochloride C14H15N2 211 ModelSEED 1 1 0 null 0 71.641 2.34868 15:10.19 null null null C1CNC(=[NH+]1)Cc1cccc2c1cccc2.[Cl-] DJDFFEBSKJCGHC-UHFFFAOYSA-N 7470 InChI=1S/C14H14N2.ClH/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14;/h1-7H,8-10H2,(H,15,16);1H C07898 cpd04956 MNXM73072 Pemoline Pemoline C9H8N2O2 176 ModelSEED 0 1 0 null 0 -12.35 1.45444 1:6.4 7:0.79;5:-6.41 null null null O=C1N=C(O[CH]1c1ccccc1)N NRNCYVBFPDDJNE-UHFFFAOYSA-N 7953 InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12) C07899 cpd04957 MNXM74900 Phendimetrazine Phendimetrazine C12H17NO 191 ModelSEED 0 1 0 null 0 25.84 1.50816 4:-7.44;7:7.28 null null null C[C@@H]1[NH+](C)CCO[C@H]1c1ccccc1 MFOCDFTXLCYLKU-CMPLNLGQSA-O HMDB15519 8059 InChI=1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/p+1/t10-,12+/m0/s1 C07904 cpd04958 MNXM59860 Leflunomide Leflunomide C12H9F3N2O2 270 ModelSEED 0 1 0 null 0 10000000 10000000 5:15.44 9:-0.99;5:-0.09 null null null O=C(c1cnoc1C)Nc1ccc(cc1)C(F)(F)F VHOGYURTWQBHIL-UHFFFAOYSA-N HMDB15229 6402 InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18) C07905 cpd04959 MNXM19487 RS 61443 RS 61443 C23H31NO7 433 ModelSEED 0 1 0 null 0 -144.16 2.70401 4:15.67;11:9.46 23:-7.76;12:-7.25;13:-6.24;26:6.19;11:-4.37;31:-6.82 null null null COc1c(C/C=C(/CCC(=O)OCCN2CCOCC2)\C)c(O)c2c(c1C)COC2=O RTGDFNSFWBGLEC-SYZQJQIISA-N HMDB14826 8764;93612 InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ C07908 CPD-14603 cpd04960 MNXM80609 Sirolimus Sirolimus C51H79NO13 913 ModelSEED 0 1 0 null 0 -235.33 4.08966 58:18.75;20:18.11;53:13.52;50:14.41;18:10.28 38:-2.95;18:-4.86;50:-3.09;46:-2.46;53:-3.41;56:-3.45 null null null CO[C@@H]1C[C@@H](CC[C@H]1O)C[C@H]([C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C1)C)/C)O)OC)C)C)/C)C QFJCIRLUMZQUOT-HPLJOQBZSA-N HMDB15015 9168;45276;67812 InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1 C07909 CPD-14676 cpd04961 MNXM86852 Thalidomide Thalidomide C13H10N2O4 258 ModelSEED 0 1 0 null 0 -79.36 2.1977 11:11.31 11:-6.25;1:-6.61 null null null O=C1CC[CH](C(=O)N1)N1C(=O)c2c(C1=O)cccc2 UEJJHQNACJXSKW-UHFFFAOYSA-N HMDB15175 74947 InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17) C07910 cpd04962 MNXM5854 Phenylpropanolamine Phenylpropanolamine C9H14NO 152 ModelSEED 1 1 0 null 0 -9.64 0.872856 6:13.91 6:-3.28;10:9.37 null null null O[C@@H]([C@@H]([NH3+])C)c1ccccc1 DLNKOYKMWOXYQA-VXNVDRBHSA-O HMDB01942;HMDB05002 36;80680;8104 InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/p+1/t7-,9-/m1/s1 C02343;C07911;C16719 CPD-9951 cpd04963 MNXM161542 Tetryzoline Tetryzoline C13H17N2 201 ModelSEED 1 1 0 null 0 76.25 2.20544 12:10.17 null null null C1CNC(=[NH+]1)[CH]1CCCc2c1cccc2 BYJAVTDNIXVSPW-UHFFFAOYSA-O 28674;26927;9491 InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15)/p+1 C07912 cpd04964 MNXM89217 Xylometazoline Xylometazoline C16H25N2 245 ModelSEED 1 1 0 null 0 56.76 1.94458 12:10.29 null null null Cc1cc(cc(c1CC1=[NH+]CCN1)C)C(C)(C)C HUCJFAOMUPXHDK-UHFFFAOYSA-O HMDB15640 10082 InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)/p+1 C07913 cpd04965 MNXM60004 (-)-Bunolol (-)-Bunolol C17H26NO3 292 ModelSEED 1 1 0 null 0 -41.09 1.92029 16:14.37;11:16.52 17:9.66;8:-6.75;12:-7.63;16:-3.07 null null null O[C@@H](C[NH2+]C(C)(C)C)COc1cccc2c1CCCC2=O IXHBTMCLRNMKHZ-LBPRGKRZSA-O HMDB15341 6438;72567 InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/p+1/t12-/m0/s1 C07914 cpd04966 MNXM95296 Metipranolol Metipranolol C17H28NO4 310 ModelSEED 1 1 0 null 0 -102.87 2.04744 18:14.37 14:-6.57;13:-7.4;19:9.67;18:-3.07 null null null CC([NH2+]C[CH](COc1cc(C)c(c(c1C)C)OC(=O)C)O)C BQIPXWYNLPYNHW-UHFFFAOYSA-O HMDB15345 6897;355221 InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3/p+1 C07915 cpd04967 MNXM61962 Metocurine Metocurine C40H48N2O6 652 ModelSEED 2 1 0 null 0 10000000 10000000 24:-9.83;22:-6.09;14:-7.81;42:-6.56;17:-7.01 null null null COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+]([C@H]3Cc1ccc(Oc3c4[C@@H](C2)[N+](C)(C)CCc4cc(c3OC)OC)cc1)(C)C JFXBEKISTKFVAB-AJQTZOPKSA-N HMDB15429 6900 InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1 C07919 cpd04968 MNXM41484 Metirosine Metirosine C10H13NO3 195 ModelSEED 0 1 0 null 0 -92.14 0.943137 14:9.29;6:2.06 14:-5.96;5:9.93 null null null [O-]C(=O)[C@](Cc1ccc(cc1)O)([NH3+])C NHTGHBARYWONDQ-JTQLQIEISA-N HMDB14903 6912 InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1 C07921 ALPHA-METHYL-TYROSINE cpd04969 MNXM45673 Carisoprodol Carisoprodol C12H24N2O4 260 ModelSEED 0 1 0 null 0 -162.58 1.41322 9:14.82;1:15.35 1:-1.21;9:-2.74 null null null CCCC(COC(=O)N)(COC(=O)NC(C)C)C OFZCIYFFPZCNJE-UHFFFAOYSA-N HMDB14539 3419;330249 InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16) C07927 cpd04970 MNXM46504 Chlorphenesin Chlorphenesin C9H11ClO3 202 ModelSEED 0 1 0 null 0 -71.64 1.0848 13:15.66;11:13.97 11:-3.22;4:-6.4;13:-2.89 null null null OC[CH](COc1ccc(cc1)Cl)O MXOAEAUPQDYUQM-UHFFFAOYSA-N HMDB14994 3642;480431;704618 InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2 C07928 cpd04971 MNXM46505 Chlorphenesin carbamate Chlorphenesin carbamate C10H12ClNO4 245 ModelSEED 0 1 0 null 0 -117.7 1.24013 11:13.92;15:14.8 11:-3.22;4:-6.4;15:-1.46 null null null O[CH](COC(=O)N)COc1ccc(cc1)Cl SKPLBLUECSEIFO-UHFFFAOYSA-N 3643 InChI=1S/C10H12ClNO4/c11-7-1-3-9(4-2-7)15-5-8(13)6-16-10(12)14/h1-4,8,13H,5-6H2,(H2,12,14) C07930 cpd04972 MNXM46530 Chlorzoxazone Chlorzoxazone C7H4ClNO2 169 ModelSEED 0 1 0 null 0 -36.28 1.82591 10:7.02 5:-2.52;10:-8.73 null null null Clc1ccc2c(c1)[nH]c(=O)o2 TZFWDZFKRBELIQ-UHFFFAOYSA-M HMDB14500 3655;47330 InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)/p-1 C07931 CPD-19390 cpd04973 MNXM155082 Dantrolene sodium anhydrous Dantrolene sodium anhydrous Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 18:14.9;21:7.93 21:-6.18;3:-6.26;15:-9.37;13:-1.38 null null null [O-]c1nc(n(c1)/N=C/c1ccc(o1)c1ccc(cc1)N(=O)=O)[O-].[Na] KSRLIXGNPXAZHD-HAZZGOGXSA-M 4318 InChI=1S/C14H10N4O5.Na/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;/h1-7H,8H2,(H,16,19,20);/q;+1/p-1/b15-7+; C07933 cpd04974 MNXM61573 Metaxalone Metaxalone C12H15NO3 221 ModelSEED 0 1 0 null 0 -64.34 1.55437 15:13.51 3:-6.39;15:-3.87 null null null O=C1NC[CH](O1)COc1cc(C)cc(c1)C IMWZZHHPURKASS-UHFFFAOYSA-N HMDB14798 6797 InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14) C07934 cpd04975 MNXM95500 Orphenadrine Orphenadrine C18H24NO 270 ModelSEED 1 1 0 null 0 54.89 2.0522 5:-5.44;2:8.87 null null null C[NH+](CCO[CH](c1ccccc1C)c1ccccc1)C QVYRGXJJSLMXQH-UHFFFAOYSA-O HMDB15304 7789;177779 InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3/p+1 C07935 cpd04976 MNXM80969 Riluzole Riluzole C8H5F3N2OS 234 ModelSEED 0 1 0 null 0 10000000 10000000 2:-9.12;13:4.57 null null null Nc1nc2c(s1)cc(cc2)OC(F)(F)F FTALBRSUTCGOEG-UHFFFAOYSA-N HMDB14878 8863 InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13) C07937 cpd04977 MNXM152165 Amantadine hydrochloride Amantadine hydrochloride C10H17N 151 ModelSEED 0 1 0 null 0 10000000 10000000 5:10.71 null null null [NH3+]C12C[CH]3C[CH](C2)C[CH](C1)C3.Cl WOLHOYHSEKDWQH-UHFFFAOYSA-N 2619 InChI=1S/C10H17N.ClH/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;/h7-9H,1-6,11H2;1H C07939 cpd04978 MNXM44342 Biperiden Biperiden C21H29NO 311 ModelSEED 0 1 0 null 0 10000000 10000000 23:13.77 23:-3.34;11:9.3 null null null OC([CH]1C[CH]2C[CH]1C=C2)(c1ccccc1)CC[NH+]1CCCCC1 YSXKPIUOCJLQIE-UHFFFAOYSA-O HMDB14948 3112;251063 InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2/p+1 C07941 cpd04979 MNXM52228 Entacapone Entacapone C14H14N3O5 304 ModelSEED -1 1 0 null 0 10000000 10000000 13:4.89;12:10.72 13:-7.86;12:-6.78;16:-0.06 null null null CCN(C(=O)/C(=C/c1cc(O)c(c(c1)N(=O)=O)[O-])/C#N)CC JRURYQJSLYLRLN-BJMVGYQFSA-M HMDB12226 4798;94769 InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/p-1/b10-5+ C07943 CPD-7662 cpd04980 MNXM87394 Tolcapone Tolcapone C14H10NO5 272 ModelSEED -1 1 0 null 0 10000000 10000000 17:4.37;16:10.63 15:-7.47;17:-7.98;16:-6.42 null null null Cc1ccc(cc1)C(=O)c1cc(O)c(c(c1)N(=O)=O)[O-] MIQPIUSUKVNLNT-UHFFFAOYSA-M HMDB14468 63630;9617 InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3/p-1 C07949 CPD-7664 cpd04981 MNXM153427 Chlorpromazine hydrochloride Chlorpromazine hydrochloride C17H19ClN2S 318 ModelSEED 0 1 0 null 0 105.94 3.07488 18:9.2;10:-6.39 null null null C[NH+](CCCN1c2ccccc2Sc2c1cc(Cl)cc2)C.Cl FBSMERQALIEGJT-UHFFFAOYSA-N 3649 InChI=1S/C17H19ClN2S.ClH/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H C07952 cpd04982 MNXM723682 Chlorprothixene Chlorprothixene C18H19ClNS 316 ModelSEED 1 1 0 null 0 108.58 3.80071 18:9.76 null null null C[NH+](CC/C=C\1/c2ccccc2Sc2c1cc(Cl)cc2)C WSPOMRSOLSGNFJ-VGOFMYFVSA-O HMDB15369 3651;50931;50932 InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/p+1/b14-7+ C07953 cpd04983 MNXM53666 Prolixin enanthate Prolixin enanthate C29H38F3N3O2S 549 ModelSEED 0 1 0 null 0 10000000 10000000 25:2.26;6:-6.65;22:7.88;33:-7.56 null null null CCCCCCC(=O)OCCN1CC[NH+](CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F LRWSFOSWNAQHHW-UHFFFAOYSA-O 5125 InChI=1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3/p+1 C07955 cpd04984 MNXM53665 Prolixin decanoate Prolixin decanoate C26H32F3N3O2S 507 ModelSEED 0 1 0 null 0 10000000 10000000 27:2.26;2:-6.65;22:7.88;33:-7.56 null null null CCCCCCCCCC(=O)OCCN1CC[NH+](CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F TVNNNXQCQPFFFB-UHFFFAOYSA-O 5124 InChI=1S/C26H32F3N3O2S/c1-2-6-25(33)34-18-17-31-15-13-30(14-16-31)11-5-12-32-21-7-3-4-8-23(21)35-24-10-9-20(19-22(24)32)26(27,28)29/h3-4,7-10,19H,2,5-6,11-18H2,1H3/p+1 C07956 cpd04985 MNXM157446 Lithium carbonate Lithium carbonate CHO3 61 ModelSEED -1 1 0 null 0 -140.26 0.5 3:6.05;4:10.64 null null null [O-]C(=O)O.[Li].[Li] XGZVUEUWXADBQD-UHFFFAOYSA-L 6504 InChI=1S/CH2O3.2Li/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2 C07964 cpd04986 MNXM87312 Tirofiban Tirofiban C22H36N2O5S 440 ModelSEED 0 1 0 null 0 10000000 10000000 8:10.99;12:3.37 14:-6.33;30:10.24 null null null CCCCS(=O)(=O)N[C@H](C(=O)[O-])Cc1ccc(cc1)OCCCCC1CC[NH2+]CC1 COKMIXFXJJXBQG-NRFANRHFSA-N HMDB14913 9605;40602 InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1 C07965 cpd04987 MNXM153372 Cerivastatin Cerivastatin C26H33FNO5 458 ModelSEED -1 1 0 null 0 -110.25 2.72275 33:4.05;26:14.69;30:15.45 26:-2.88;15:-3.04;30:-2.78;11:5.58 null null null COCc1c(c2ccc(cc2)F)c(/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)c(nc1C(C)C)C(C)C SEERZIQQUAZTOL-ANMDKAQQSA-M 3558;503465;406059;94755 InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/p-1/b11-10+/t19-,20-/m1/s1 C07966 cpd04988 MNXM44468 Bithionol Bithionol C12H5Cl4O2S 353 ModelSEED -1 1 0 null 0 -19.73 3.29815 7:5.69;15:9.33 7:-6.43;15:-6.43 null null null Clc1cc(Cl)c(c(c1)Sc1cc(Cl)cc(c1O)Cl)[O-] JFIOVJDNOJYLKP-UHFFFAOYSA-L 3131 InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H/p-2 C07967 cpd04989 MNXM50606 Diethylcarbamazine Diethylcarbamazine C10H21N3O 199 ModelSEED 0 1 0 null 0 16.61 2.11023 11:6.9;5:-0.29;1:-9.75 null null null CCN(C(=O)N1CCN(CC1)C)CC RCKMWOKWVGPNJF-UHFFFAOYSA-N HMDB14849 4527 InChI=1S/C10H21N3O/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13/h4-9H2,1-3H3 C07968 cpd04990 MNXM58486 Ivermectin Ivermectin C95H146O28 1734 ModelSEED 0 1 0 null 0 10000000 10000000 61:13.39;42:13.96;30:12.72 30:-3.73;42:-3.4;34:-3.33;59:-2.44;49:-2.91;61:-3.45 null null null CO[C@H]1C[C@@H](O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C)O[C@H]1[C@@H](C)/C=C/C=C/2\CO[C@H]3[C@]2(O)[C@@H](C=C([C@H]3O)C)C(=O)O[C@H]2C[C@@H](C/C=C/1\C)O[C@]1(C2)CC[C@@H]([C@H](O1)C(C)C)C.CO[C@H]1C[C@@H](O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C)O[C@H]1[C@@H](C)/C=C/C=C/2\CO[C@H]3[C@]2(O)[C@@H](C=C([C@H]3O)C)C(=O)O[C@H]2C[C@@H](C/C=C/1\C)O[C@]1(C2)CC[C@@H]([C@H](O1)[CH](CC)C)C HMDB14740 6078 cpd04991 MNXM725806 Trichlorfon Trichlorfon C4H8Cl3O4P 256 ModelSEED 0 1 0 null 0 10000000 10000000 4:10.45 7:-8.2;4:-4.79 null null null COP(=O)([CH](C(Cl)(Cl)Cl)O)OC NFACJZMKEDPNKN-UHFFFAOYSA-N 6908 InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3 C07971 cpd04992 MNXM107991 Piperazine Piperazine C4H10N2 86 ModelSEED 0 1 0 null 0 25.08 1.45198 4:5.18;3:9.56 null null null C1CNCC[NH2+]1 GLUUGHFHXGJENI-UHFFFAOYSA-O HMDB14730 28568;26143;8235 InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2/p+1 C07973 PIPERAZINE cpd04993 MNXM83153 Suramin Suramin C51H34N6O23S6 1290 ModelSEED -6 1 0 null 0 -687.353 9.51369 80:-2.1;24:-3.46;18:-3.03;77:-2.42;78:-1.68;15:-2.72 42:-0.88;39:-0.88 null null null O=C(Nc1cccc(c1)C(=O)Nc1cc(ccc1C)C(=O)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])Nc1cccc(c1)C(=O)Nc1cc(ccc1C)C(=O)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-] FIAFUQMPZJWCLV-UHFFFAOYSA-H HMDB15582 45906;45904;9363 InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/p-6 C07974 cpd04994 MNXM156765 Imipramine hydrochloride Imipramine hydrochloride C19H24N2 280 ModelSEED 0 1 0 null 0 116.94 3.03758 4:-0.19;19:9.2 null null null C[NH+](CCCN1c2ccccc2CCc2c1cccc2)C.Cl XZZXIYZZBJDEEP-UHFFFAOYSA-N 5882 InChI=1S/C19H24N2.ClH/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21;/h3-6,8-11H,7,12-15H2,1-2H3;1H C07982 cpd04995 MNXM60946 Magnesium salicylate Magnesium salicylate C14H10MgO6 298 ModelSEED 1 1 0 null 0 10000000 10000000 8:9.77;19:10.37 6:-5.75;8:-4.25;19:-4.25;15:-6.59 null null null O=C(c1ccccc1O)O[Mg]OC(=O)c1ccccc1O MQHWFIOJQSCFNM-UHFFFAOYSA-L HMDB15469 6640 InChI=1S/2C7H6O3.Mg/c2*8-6-4-2-1-3-5(6)7(9)10;/h2*1-4,8H,(H,9,10);/q;;+2/p-2 C07995 cpd04996 MNXM48921 Dehydroemetine Dehydroemetine C29H38N2O4 478 ModelSEED 0 1 0 null 0 35.29 3.9552 32:-7.41;12:7.38;3:-6.14;6:-6.71;23:9.28;35:-7.99 null null null CCC1=C(C[C@H]2[NH2+]CCc3c2cc(OC)c(c3)OC)C[C@@H]2[NH+](C1)CCc1c2cc(c(c1)OC)OC XXLZPUYGHQWHRN-RPBOFIJWSA-P 4363 InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,24-25,30H,6-12,17H2,1-5H3/p+2/t24-,25+/m1/s1 C07996 cpd04997 MNXM104545 Eflornithine Eflornithine C6H13F2N2O2 183 ModelSEED 1 1 0 null 0 10000000 10000000 7:2.19 5:7.31;12:10.2 null null null [NH3+]CCCC(C(=O)[O-])(C(F)F)[NH3+] VLCYCQAOQCDTCN-UHFFFAOYSA-O 41948;41946;4761 InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)/p+1 C07997 DIFLUOROMETHYLORNITHINE cpd04998 MNXM54034 Furazolidone Furazolidone C8H7N3O5 225 ModelSEED 0 1 0 null 0 10000000 10000000 2:-9.61;3:-2.41;6:-8.35 null null null O=C1OCCN1/N=C/c1ccc(o1)N(=O)=O PLHJDBGFXBMTGZ-WEVVVXLNSA-N HMDB14752;HMDB29753 5195 InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2/b9-5+ C07999 cpd04999 MNXM61332 Melarsoprol Melarsoprol C12H15AsN6OS2 398 ModelSEED 0 1 0 null 0 10000000 10000000 9:12.77;22:15.1 3:5.68;5:-7.19;22:-2.76;9:-6.9;1:-0.97 null null null OC[CH]1CS[As](S1)c1ccc(cc1)Nc1nc(N)[nH+]c(n1)N JCYZMTMYPZHVBF-UHFFFAOYSA-O 6729 InChI=1S/C12H15AsN6OS2/c14-10-17-11(15)19-12(18-10)16-8-3-1-7(2-4-8)13-21-6-9(5-20)22-13/h1-4,9,20H,5-6H2,(H5,14,15,16,17,18,19)/p+1 C08001 cpd05000 MNXM64612 Nifurtimox Nifurtimox C10H13N3O5S 287 ModelSEED 0 1 0 null 0 10000000 10000000 3:0.42;6:-8.44 null null null C[CH]1CS(=O)(=O)CCN1/N=C/c1ccc(o1)N(=O)=O ARFHIAQFJWUCFH-IZZDOVSWSA-N 7566;91472 InChI=1S/C10H13N3O5S/c1-8-7-19(16,17)5-4-12(8)11-6-9-2-3-10(18-9)13(14)15/h2-3,6,8H,4-5,7H2,1H3/b11-6+ C08002 cpd05001 MNXM40677 Alfentanil Alfentanil C21H32N6O3 416 ModelSEED 0 1 0 null 0 23.08 3.07618 14:-3.3;18:7.5;26:-7.97;25:-3.88;1:-2.31 null null null COCC1(CC[NH+](CC1)CCn1nnn(c1=O)CC)N(c1ccccc1)C(=O)CC IDBPHNDTYPBSNI-UHFFFAOYSA-O HMDB14940 2569 InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3/p+1 C08005 cpd05002 MNXM40678 Alfentanil hydrochloride anhydrous Alfentanil hydrochloride anhydrous C21H32N6O3 416 ModelSEED 0 1 0 null 0 23.08 3.07618 14:-3.3;18:7.5;26:-7.97;25:-3.88;1:-2.31 null null null null cpd05003 MNXM44927 Buprenorphine Buprenorphine C29H42NO4 468 ModelSEED 1 1 0 null 0 10000000 10000000 15:10.24;29:14.27 20:9.11;29:-3.12;15:-5.08;24:-3.04;16:-7.48 null null null CO[C@]12CC[C@]3(C[C@@H]1[C@@](C(C)(C)C)(O)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3[NH+](CC1)CC1CC1)ccc2O RMRJXGBAOAMLHD-IHFGGWKQSA-O HMDB15057 3216;143179;166254;453763;489640;656608 InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/p+1/t20-,21-,24-,26+,27-,28+,29-/m1/s1 C08007 cpd05004 MNXM49281 Dezocine Dezocine C16H24NO 246 ModelSEED 1 1 0 null 0 10000000 10000000 16:10.43 18:9.67;16:-5.45 null null null Oc1ccc2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1[NH3+] VTMVHDZWSFQSQP-VBNZEHGJSA-O HMDB15340 4474;618361 InChI=1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/p+1/t12-,15-,16+/m0/s1 C08010 cpd05005 MNXM12100 LAAM LAAM C23H32NO2 354 ModelSEED 1 1 0 null 0 5.67 2.11319 18:9.87;26:-7.01 null null null CC[C@@H](C(c1ccccc1)(c1ccccc1)C[C@@H]([NH+](C)C)C)OC(=O)C XBMIVRRWGCYBTQ-AVRDEDQJSA-O HMDB15358 6441 InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/p+1/t18-,22-/m0/s1 C08012 cpd05006 MNXM60024 Levorphanol Levorphanol C17H23NO 257 ModelSEED 0 1 0 null 0 10000000 10000000 19:10.29 19:-5.45;13:8.83 null null null Oc1ccc2c(c1)[C@]13CCCC[C@H]3[C@@H](C2)[NH+](CC1)C JAQUASYNZVUNQP-USXIJHARSA-O HMDB14992 6444 InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/p+1/t14-,16+,17+/m0/s1 C08014 cpd05007 MNXM570915 Morphine sulfate anhydrous Morphine sulfate anhydrous C34H39N2O10S 667 ModelSEED -1 1 0 null 0 10000000 10000000 18:13.93;20:10.19 18:-3.27;20:-5.08;16:8.48;10:-7.3 null null null null cpd05008 MNXM66131 Oxycodone Oxycodone C18H21NO4 315 ModelSEED 0 1 0 null 0 10000000 10000000 9:13.67;16:16.22 17:-8.73;19:-6.75;10:-7.83;9:-3.38;15:7.51 null null null COc1ccc2c3c1O[C@@H]1[C@@]43CC[NH+]([C@H](C2)[C@]4(O)CCC1=O)C BRUQQQPBMZOVGD-XFKAJCMBSA-O HMDB14640 134686;7852 InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/p+1/t13-,16+,17+,18-/m1/s1 C08018 cpd05009 MNXM66153 Oxymorphone Oxymorphone C17H19NO4 301 ModelSEED 0 1 0 null 0 10000000 10000000 9:13.69;19:10.06;16:16.22 10:-7.33;15:7.52;19:-5.08;17:-8.47;9:-3.38 null null null O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2[NH+](CC3)C)ccc1O)O UQCNKQCJZOAFTQ-ISWURRPUSA-O HMDB15323 7865 InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/p+1/t12-,15+,16+,17-/m1/s1 C08019 cpd05010 MNXM108531 Remifentanil Remifentanil C20H28N2O5 376 ModelSEED 0 1 0 null 0 -101.4 2.1159 26:-7.18;11:-7.79;2:-3.51;16:7.51 null null null COC(=O)C1(CC[NH+](CC1)CCC(=O)OC)N(c1ccccc1)C(=O)CC ZTVQQQVZCWLTDF-UHFFFAOYSA-O HMDB15036 8802;211871 InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3/p+1 C08021 cpd05011 MNXM82918 Sufentanil Sufentanil C22H30N2O2S 386 ModelSEED 0 1 0 null 0 67.12 2.33298 2:-2.35;15:8.86;10:-3.66;25:-8.57 null null null COCC1(CC[NH+](CC1)CCc1cccs1)N(c1ccccc1)C(=O)CC GGCSSNBKKAUURC-UHFFFAOYSA-O HMDB14846 9316 InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3/p+1 C08022 cpd05012 MNXM56772 Hydrocodone Hydrocodone C18H21NO3 299 ModelSEED 0 1 0 null 0 10000000 10000000 17:18.07 16:7.91;18:-8.73;20:-6.75;10:-7.83 null null null COc1ccc2c3c1O[C@@H]1[C@@]43CC[NH+]([C@H](C2)[C@@H]4CCC1=O)C LLPOLZWFYMWNKH-CMKMFDCUSA-O HMDB15091 5779 InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/p+1/t11-,12+,17-,18-/m0/s1 C08024 cpd05013 MNXM159137 Oxycodone hydrochloride Oxycodone hydrochloride C18H21NO4 315 ModelSEED 0 1 0 null 0 10000000 10000000 9:13.67;16:16.22 17:-8.73;19:-6.75;10:-7.83;9:-3.38;15:7.51 null null null COc1ccc2c3c1O[C@@H]1[C@@]43CC[NH+]([C@H](C2)[C@]4(O)CCC1=O)C.Cl MUZQPDBAOYKNLO-RKXJKUSZSA-N 7859 InChI=1S/C18H21NO4.ClH/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;/h3-4,13,16,21H,5-9H2,1-2H3;1H/t13-,16+,17+,18-;/m1./s1 C08026 cpd05014 MNXM64131 Nalmefene Nalmefene C21H25NO3 339 ModelSEED 0 1 0 null 0 10000000 10000000 21:13.7;20:10.18 10:-7.36;21:-3.37;20:-5.08;16:9.04 null null null C=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2[NH+](CC3)CC2CC2)ccc1O)O WJBLNOPPDWQMCH-MBPVOVBZSA-O 7457 InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/p+1/t16-,19+,20+,21-/m1/s1 C08027 cpd05015 MNXM61594 Methacycline hydrochloride Methacycline hydrochloride C22H22N2O8 442 ModelSEED 0 1 0 null 0 -165.24 4.86247 24:3.59;26:18.45;28:4.34;29:14.64;33:12.5;23:11.48 33:-4.24;26:-0.84;28:-7.25;32:7.17;23:-3.72;29:-3.04 null null null NC(=O)C1=C([O-])[C@@H]([NH+](C)C)[C@H]2[C@](C1=O)(O)C(=O)[CH]1C(=C(C)c3c(C1=O)c(O)ccc3)[C@@H]2O.[Cl-] VZQARNDJLLWXGL-CCHMMTNSSA-N 6806 InChI=1S/C22H22N2O8.ClH/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31);1H/t10-,14-,15+,17+,22+;/m1./s1 C08029 cpd05016 MNXM157986 Minocycline hydrochloride Minocycline hydrochloride C23H27N3O7 457 ModelSEED 0 1 0 null 0 -137.25 4.79445 15:4.02;12:3.22;24:18.5;31:12.2;7:12.8 29:6.52;24:-0.84;7:-4.22;15:-7.24;9:7.7;31:-4.06 null null null null GLMUAFMGXXHGLU-VQAITOIOSA-N 50697;6940 InChI=1S/C23H27N3O7.ClH/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32);1H/t9-,11-,17-,23-;/m0./s1 cpd05017 MNXM155776 Erythromycin estorate Erythromycin estorate C52H97NO18S 1055 ModelSEED 0 1 0 null 0 10000000 10000000 51:12.9;37:15.98;50:14.65;54:13.44;24:14.08 24:-3.16;45:-2.95;51:-3.54;54:-3.51;8:7.87;50:-3.36 null null null CCC(=O)O[C@H]1[C@@H](O[C@@H](C[C@@H]1[NH+](C)C)C)O[C@@H]1[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@@H](C)C(=O)O[C@H](CC)[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]1(C)O)C)C)O)(C)O.CCCCCCCCCCCCOS(=O)(=O)[O-] AWMFUEJKWXESNL-JZBHMOKNSA-N 4846 InChI=1S/C40H71NO14.C12H26O4S/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3;2-12H2,1H3,(H,13,14,15)/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-;/m1./s1 C08031 cpd05018 MNXM80515 Quinupristin Quinupristin C53H68N9O10S 1022 ModelSEED 1 1 0 null 0 10000000 10000000 6:18.77;34:13.69;61:14.79;8:14.26;41:7.51 29:8.79;39:1.57;61:-4.48;54:4.91;8:-5.13;34:-5.09 null null null CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2[O-])[C@H](C)OC(=O)[C@@H](NC(=O)[CH]2N(C(=O)[C@@H](N(C(=O)[C@H]3N(C1=O)CCC3)C)Cc1ccc(cc1)N(C)C)C[CH](CS[C@@H]1C[NH+]3CC[CH]1CC3)C(=O)C2)c1ccccc1 WTHRRGMBUAHGNI-MJWHERSYSA-O HMDB15455 8732 InChI=1S/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65)/p+1/t31-,35?,37-,38+,39?,40+,43-,44+,45+/m1/s1 C08032 cpd05019 MNXM48711 Dalfopristin Dalfopristin C34H50N4O9S 690 ModelSEED 0 1 0 null 0 10000000 10000000 39:15.26;44:14.81;29:11.38 24:5.69;2:-6.62;17:-3.19;44:-2.9;39:-0.27 null null null CC[NH+](CCS(=O)(=O)[C@@H]1CCN2[C@@H]1C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)Cc1nc(C2=O)co1)O)/C)CC SUYRLXYYZQTJHF-RJUFQJKESA-O HMDB15566 4309 InChI=1S/C34H50N4O9S/c1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/p+1/b10-9+,12-11+,23-18+/t24-,25-,28-,31?,32-/m1/s1 C08033 cpd05020 MNXM160750 Quinupristin-dalfopristin Quinupristin-dalfopristin C87H117N13O19S2 1711 ModelSEED 0 1 0 null 0 10000000 10000000 54:18.77;82:13.69;109:14.79;56:14.26;89:7.51 77:8.79;87:1.57;109:-4.48;102:4.91;56:-5.13;82:-5.09 null null null CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2[O-])[C@H](C)OC(=O)[C@@H](NC(=O)[CH]2N(C(=O)[C@@H](N(C(=O)[C@H]3N(C1=O)CCC3)C)Cc1ccc(cc1)N(C)C)C[CH](CS[C@@H]1C[NH+]3CC[CH]1CC3)C(=O)C2)c1ccccc1.CC[NH+](CCS(=O)(=O)[C@@H]1CCN2[CH]1C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)Cc1nc(C2=O)co1)O)/C)CC PPKJUHVNTMYXOD-HVWWIRKTSA-N 8733 InChI=1S/C53H67N9O10S.C34H50N4O9S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46;1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65);9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/b;10-9+,12-11+,23-18+/t31-,35?,37-,38+,39?,40+,43-,44+,45+;24-,25-,28-,31?,32-/m11/s1 C08034 cpd05022 MNXM56313 Hexachlorophene Hexachlorophene C13H5Cl6O2 403 ModelSEED -1 1 0 null 0 -33.76 4.20612 18:9.89;14:6.25 18:-6.28;14:-6.28 null null null Clc1cc(Cl)c(c(c1[O-])Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl ACGUYXCXAPNIKK-UHFFFAOYSA-M HMDB14894 5693 InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2/p-1 C08039 cpd05023 MNXM57568 Iodine aqueous Iodine aqueous I3K 420 ModelSEED 2 1 0 null 0 10000000 10000000 null null null I[I-]I.[K] DKNPRRRKHAEUMW-UHFFFAOYSA-N 5948 InChI=1S/I3.K/c1-3-2;/q-1;+1 C08040 cpd05024 MNXM64740 Nitrofurazone Nitrofurazone C6H6N4O4 198 ModelSEED 0 1 0 null 0 10000000 10000000 4:11.76;6:19.07 6:-1.04;8:-8.55;3:-1.97;4:-4.09 null null null NC(=O)N/N=C/c1ccc(o1)N(=O)=O IAIWVQXQOWNYOU-FPYGCLRLSA-N HMDB14480 44368;7592 InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)/b8-3+ C08042 CPD0-2497 cpd05026 MNXM156986 Kanamycin sulfate Kanamycin sulfate C18H37N4O15S 581 ModelSEED -1 1 0 null 0 -488.173 4.22166 33:13.71;10:12.54;27:13.14;32:14.94 18:9.75;17:9.05;30:7.79;32:-3.51;33:-3.49;9:8.54 null null null [O-]S(=O)(=O)[O-].[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)[NH3+])O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)O OOYGSFOGFJDDHP-KMCOLRRFSA-N 6109 InChI=1S/C18H36N4O11.H2O4S/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17;1-5(2,3)4/h4-18,23-29H,1-3,19-22H2;(H2,1,2,3,4)/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-;/m1./s1 C08046 cpd05029 MNXM82959 Sulfamethizole Sulfamethizole C9H9N4O2S2 269 ModelSEED -1 1 0 null 0 10000000 10000000 5:5.51 14:1.95;16:0.38;13:-9.46 null null null Nc1ccc(cc1)S(=O)(=O)[N-]c1nnc(s1)C IQWXRHQBRWRAEM-UHFFFAOYSA-N HMDB14715 9331 InChI=1S/C9H9N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3/q-1 C08050 cpd05030 MNXM161324 Sulfacetamide sodium anhydrous Sulfacetamide sodium anhydrous Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 5:4.3 5:-5.84;14:2.14 null null null CC(=O)[N-]S(=O)(=O)c1ccc(cc1)N.[Na] PQMSFAORUFMASU-UHFFFAOYSA-M 9327 InChI=1S/C8H10N2O3S.Na/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8;/h2-5H,9H2,1H3,(H,10,11);/q;+1/p-1 C08051 cpd05031 MNXM46862 Cinoxacin Cinoxacin C12H9N2O5 261 ModelSEED -1 1 0 null 0 -117.93 3.41465 11:4.93 13:-7.37;8:-2.48;15:-9.55 null null null CCn1nc(C(=O)[O-])c(=O)c2c1cc1OCOc1c2 VDUWPHTZYNWKRN-UHFFFAOYSA-M HMDB14965 3716;314701 InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17)/p-1 C08052 cpd05032 MNXM157473 Lomefloxacin hydrochloride Lomefloxacin hydrochloride C17H18F2N3O3 350 ModelSEED -1 1 0 null 0 -85.29 3.46637 20:5.64 23:8.7;3:-3.46 null null null CCn1cc(C(=O)[O-])c(=O)c2c1c(F)c(c(c2)F)N1CC[NH2+][CH](C1)C.Cl KXEBLAPZMOQCKO-UHFFFAOYSA-N 6518 InChI=1S/C17H19F2N3O3.ClH/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22;/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25);1H C08053 cpd05033 MNXM158156 Moxifloxacin hydrochloride Moxifloxacin hydrochloride C21H23FN3O4 400 ModelSEED -1 1 0 null 0 -31.14 3.8311 23:5.69 3:-1.84;28:9.42;15:-6.39 null null null COc1c(c(F)cc2c1n(cc(c2=O)C(=O)[O-])C1CC1)N1C[CH]2[CH](C1)CCC[NH2+]2.[Cl-] IDIIJJHBXUESQI-DFIJPDEKSA-N 7008 InChI=1S/C21H24FN3O4.ClH/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24;/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28);1H/t11-,16+;/m0./s1 C08054 cpd05034 MNXM95802 Sodium p-aminosalicylate Sodium p-aminosalicylate Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 9:3.68;6:13.22 11:2.19;6:-6.31 null null null Nc1ccc(c(c1)O)C(=O)[O-].[Na] FVVDKUPCWXUVNP-UHFFFAOYSA-N InChI=1S/C7H7NO3.Na/c8-4-1-2-5(7(10)11)6(9)3-4;/h1-3,9H,8H2,(H,10,11);/q;+1 cpd05035 MNXM45442 Capreomycin sulfate Capreomycin sulfate C25H45N14O15RS2 846 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null 3372 cpd05036 MNXM59345 Cycloserine Cycloserine C3H7N2O2 103 ModelSEED 1 1 0 null 0 -58.75 1.15238 3:4.21 2:-6.62;7:7.66;3:-0.74 null null null [N-]1OC[C@H](C1=O)[NH3+] DYDCUQKUCUHJBH-UWTATZPHSA-O HMDB14405 40009;4030;74159;75929 InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/p+1/t2-/m1/s1 C08057 CPD-2482 cpd05038 MNXM80956 Rifapentine Rifapentine C47H63N4O12 875 ModelSEED -1 1 0 null 0 -179.379 5.74509 17:13.2;32:6.76;14:14.31;3:14.95;31:9.88;49:8.63 17:-1.12;52:1.56;56:7.95;3:-2.98;49:-6.23;14:-2.99 null null null CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CC[NH+](CC4)C4CCCC4)c(c(c2c(c3C)O)O)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@H]1C)OC(=O)C)C)O)C)O)C)/C WDZCUPBHRAEYDL-GZAUEHORSA-N HMDB15332 45304;45300;8861 InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1 C08059 cpd05039 MNXM2627 Carbazole Carbazole C12H9N 167 ModelSEED 0 1 0 null 0 70.75 2.75384 7:14.97 null null null c1ccc2c(c1)[nH]c1c2cccc1 UJOBWOGCFQCDNV-UHFFFAOYSA-N 27543;23006;40336;36422;36423;36424;36425 InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H C08060 CPD-12475 cpd05040 MNXM2173 2'-Aminobiphenyl-2,3-diol 2'-Aminobiphenyl-2,3-diol C12H11NO2 201 ModelSEED 0 1 0 null 0 -11.7 1.90009 14:12.32;8:8.54 14:-6.31;11:3.55;8:-6.4 null null null Nc1ccccc1c1cccc(c1O)O WPDDFIBFWKUENN-UHFFFAOYSA-N 29010;19233;834 InChI=1S/C12H11NO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H,13H2 C08061 CPD-12476 cpd05041 MNXM35131 2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate 2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate C12H10NO4 232 ModelSEED -1 1 0 null 0 -72.71 1.50364 16:3.75;15:11.71 15:-6.08;6:-8.16;8:2.41 null null null [O-]C(=O)C(=O)/C=C/C=C(/c1ccccc1N)\O 36537;1133;19616 C08062 CPD-12502 cpd05042 MNXM8475 1,4-Cyclohexanedione 1,4-Cyclohexanedione C6H8O2 112 ModelSEED 0 1 0 null 0 -47.48 1.14769 3:17.15 8:-7.74;4:-7.06 null null null O=C1CCC(=O)CC1 DCZFGQYXRKMVFG-UHFFFAOYSA-N 28286;18929;535 InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2 C08063 cpd05043 MNXM489450 Saponarin Saponarin C27H30O15 594 ModelSEED 0 1 0 null 0 -441.28 4.34835 10:9.55;42:8.65;29:13.94;28:12.46;37:13.46;15:12.99 28:-3.74;15:-3.54;34:-3.51;22:-3.5;37:-3.49;29:-3.49 null null null OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O HGUVPEBGCAVWID-KETMJRJWSA-M 75439 InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/p-1/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 C08064 cpd05044 MNXM45008 Butoconazole Butoconazole C19H17Cl3N2S 410 ModelSEED 0 1 0 null 0 115.53 2.69738 18:6.78 null null null Clc1ccc(cc1)CC[CH](Sc1c(Cl)cccc1Cl)Cn1cncc1 SWLMUYACZKCSHZ-UHFFFAOYSA-N HMDB14777 3240;355508;61263 InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2 C08065 cpd05045 MNXM152983 Butoconazole nitrate Butoconazole nitrate C19H18Cl3N3O3S 473 ModelSEED 0 1 0 null 0 10000000 10000000 18:6.78 null null null Clc1ccc(cc1)CC[CH](Sc1c(Cl)cccc1Cl)Cn1cncc1.[O-]N(=O)=O ZHPWRQIPPNZNML-UHFFFAOYSA-N 3241 InChI=1S/C19H17Cl3N2S.HNO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;(H,2,3,4) C08066 cpd05046 MNXM94555 Butenafine Butenafine C23H28N 318 ModelSEED 1 1 0 null 0 86.291 2.90474 12:9.23 null null null C[NH+](Cc1cccc2c1cccc2)Cc1ccc(cc1)C(C)(C)C ABJKWBDEJIDSJZ-UHFFFAOYSA-O HMDB15223 3238;205442 InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3/p+1 C08067 cpd05047 MNXM51808 Econazole Econazole C18H15Cl3N2O 380 ModelSEED 0 1 0 null 0 81.94 2.61843 18:6.77;6:-3.28 null null null Clc1ccc(cc1)CO[CH](c1ccc(cc1Cl)Cl)Cn1cncc1 LEZWWPYKPKIXLL-UHFFFAOYSA-N HMDB15259 4754;82873 InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 C08068 cpd05048 MNXM155644 Econazole nitrate Econazole nitrate C18H16Cl3N3O4 443 ModelSEED 0 1 0 null 0 10000000 10000000 18:6.77;6:-3.28 null null null Clc1ccc(cc1)CO[CH](c1ccc(cc1Cl)Cl)Cn1cncc1.[O-]N(=O)=O 4755 C08069 cpd05049 MNXM62100 Miconazole nitrate Miconazole nitrate C18H15Cl4N3O4 477 ModelSEED 0 1 0 null 0 10000000 10000000 27:6.77;12:-3.28 null null null Clc1ccc(c(c1)Cl)CO[CH](c1ccc(cc1Cl)Cl)Cn1cncc1.[O-]N(=O)=O BYBLEWFAAKGYCD-UHFFFAOYSA-N HMDB15242 6924;82892 InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2 C08070 CPD-4501 cpd05050 MNXM725050 Naftifine Naftifine C21H22N 288 ModelSEED 1 1 0 null 0 108.881 2.92476 12:9.08 null null null C[NH+](Cc1cccc2c1cccc2)C/C=C/c1ccccc1 OZGNYLLQHRPOBR-DHZHZOJOSA-O HMDB14873 7451;93305 InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/p+1/b11-8+ C08071 cpd05051 MNXM158651 Naftifine hydrochloride Naftifine hydrochloride C21H21N 287 ModelSEED 0 1 0 null 0 117.781 2.91289 12:9.08 null null null C[NH+](Cc1cccc2c1cccc2)C/C=C/c1ccccc1.Cl OLUNPKFOFGZHRT-YGCVIUNWSA-N 7452 InChI=1S/C21H21N.ClH/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20;/h2-15H,16-17H2,1H3;1H/b11-8+; C08072 cpd05052 MNXM64273 Pimaricin Pimaricin C33H47NO13 665 ModelSEED 0 1 0 null 0 -305.59 4.82979 36:15.37;47:3.58;44:13.1;40:14.76;37:12.03;42:13.88 43:9.11;42:-3.34;35:-3.3;44:-3.6;40:-2.96;36:-2.76 null null null C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[CH]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)[NH3+])O)C[C@@H]2O[C@@](C[C@H](C[C@H]3[C@@H](/C=C/C(=O)O1)O3)O)(O)C[C@@H]([C@H]2C(=O)[O-])O NCXMLFZGDNKEPB-BQGNJOPGSA-N HMDB14964;HMDB30468 7488 InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32?,33-/m1/s1 C08073 CPD-17213 cpd05053 MNXM66016 Oxiconazole Oxiconazole C18H13Cl4N3O 427 ModelSEED 0 1 0 null 0 98.01 4.42151 4:1.87;17:6.74 null null null Clc1ccc(c(c1)Cl)CO/N=C(/c1ccc(cc1Cl)Cl)\Cn1cncc1 QRJJEGAJXVEBNE-HKOYGPOVSA-N HMDB14384 77698;7825;94548 InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18+ C08074 cpd05054 MNXM159124 Oxiconazole nitrate Oxiconazole nitrate C18H14Cl4N4O4 490 ModelSEED 0 1 0 null 0 10000000 10000000 4:1.87;17:6.74 null null null Clc1ccc(c(c1)Cl)CO/N=C(/c1ccc(cc1Cl)Cl)\Cn1cncc1.[O-]N(=O)=O WVNOAGNOIPTWPT-NDUABGMUSA-N 7826 InChI=1S/C18H13Cl4N3O.HNO3/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11H,9-10H2;(H,2,3,4)/b24-18+; C08075 cpd05055 MNXM82939 Sulconazole Sulconazole C18H15Cl3N2S 396 ModelSEED 0 1 0 null 0 113.91 2.69022 20:6.78 null null null Clc1ccc(cc1)CS[CH](c1ccc(cc1Cl)Cl)Cn1cncc1 AFNXATANNDIXLG-UHFFFAOYSA-N 77776;9325 InChI=1S/C18H15Cl3N2S/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 C08076 cpd05056 MNXM161455 Terbinafine Terbinafine C21H26N 292 ModelSEED 1 1 0 null 0 161.471 5.28827 12:8.94 null null null C[NH+](Cc1cccc2c1cccc2)C/C=C/C#CC(C)(C)C DOMXUEMWDBAQBQ-WEVVVXLNSA-O HMDB14995 77615;9448;94705 InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/p+1/b9-5+ C08079 CPD-10571 cpd05057 MNXM83634 Terconazole Terconazole C26H31Cl2N5O3 531 ModelSEED 0 1 0 null 0 76.64 3.8228 19:2.24;16:-8.4;3:-6.12;5:-3.94;28:-0.36;33:8.41 null null null Clc1ccc(c(c1)Cl)[C@]1(OC[C@@H](O1)COc1ccc(cc1)N1CC[NH+](CC1)C(C)C)Cn1cncn1 BLSQLHNBWJLIBQ-OZXSUGGESA-O HMDB14396 82980 InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/p+1/t23-,26-/m0/s1 C08080 cpd05058 MNXM87280 Tioconazole Tioconazole C16H13Cl3N2OS 386 ModelSEED 0 1 0 null 0 87.41 2.68757 17:6.77;4:-3.28;21:-9.03 null null null Clc1ccc(c(c1)Cl)[CH](Cn1ccnc1)OCc1ccsc1Cl QXHHHPZILQDDPS-UHFFFAOYSA-N HMDB15142 77898;9604 InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2 C08082 cpd05060 MNXM41986 Amprenavir Amprenavir C25H35N3O6S 505 ModelSEED 0 1 0 null 0 10000000 10000000 13:14.03;17:14.59 23:-2.85;17:-3.08;8:2.39;13:-4.29 null null null CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)O)C YMARZQAQMVYCKC-OEMFJLHTSA-N HMDB14839 40050;2684;40043 InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1 C08086 cpd05061 MNXM155135 Delavirdine mesilate Delavirdine mesilate C23H32N6O6S2 552 ModelSEED 0 1 0 null 0 10000000 10000000 28:9.39;21:12.41 14:0.22;4:6.82;8:-0.58 null null null [O-]S(=O)(=O)C.CC(Nc1cccnc1N1CCN(CC1)C(=O)c1cc2c([nH]1)ccc(c2)NS(=O)(=O)C)C MEPNHSOMXMALDZ-UHFFFAOYSA-N 4379;185233;605091 InChI=1S/C22H28N6O3S.CH4O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20;1-5(2,3)4/h4-8,13-15,24-26H,9-12H2,1-3H3;1H3,(H,2,3,4) C08087 cpd05062 MNXM51852 Efavirenz Efavirenz C14H9ClF3NO2 315 ModelSEED 0 1 0 null 0 10000000 10000000 13:11.67 13:-1.49 null null null FC([C@@]1(C#CC2CC2)OC(=O)Nc2c1cc(Cl)cc2)(F)F XPOQHMRABVBWPR-ZDUSSCGKSA-N HMDB14763 119486;190461;47396;4760 InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1 C08088 cpd05063 MNXM156783 Indinavir sulfate Indinavir sulfate C36H48N5O8S 710 ModelSEED -1 1 0 null 0 -115.782 3.29314 6:15.65;33:15.08;22:14.97;10:14.32 25:1.05;22:-2.82;32:7.32;44:3.09;33:-2.96;10:-3.01 null null null [O-]S(=O)(=O)[O-].O[C@H](CN1CC[NH+](C[C@H]1C(=O)NC(C)(C)C)Cc1cccnc1)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1 NUBQKPWHXMGDLP-BDEHJDMKSA-N 5899 InChI=1S/C36H47N5O4.H2O4S/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43;1-5(2,3)4/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45);(H2,1,2,3,4)/t28-,29+,31+,32-,33+;/m1./s1 C08089 cpd05064 MNXM50579 Dienestrol Dienestrol C18H18O2 266 ModelSEED 0 1 0 null 0 19.48 2.32471 19:9.1;20:9.7 19:-5.96;20:-5.96 null null null C/C=C(/C(=C/C)/c1ccc(cc1)O)\c1ccc(cc1)O NFDFQCUYFHCNBW-SCGPFSFSSA-N HMDB15027 4518 InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3+,18-4+ C08090 cpd05065 MNXM64319 Nelfinavir mesilate Nelfinavir mesilate C33H48N3O7S2 662 ModelSEED -1 1 0 null 0 -76.0225 4.26654 6:9.29;11:15.05;33:15.11;30:14.37 6:-5.98;15:7.13;11:-0.12;30:-3.08;33:-1.18 null null null [O-]S(=O)(=O)C.O[C@@H]([C@@H](NC(=O)c1cccc(c1C)O)CSc1ccccc1)C[NH+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C NQHXCOAXSHGTIA-SKXNDZRYSA-N 7497 InChI=1S/C32H45N3O4S.CH4O3S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4;1-5(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39);1H3,(H,2,3,4)/t22-,23+,26-,27-,29+;/m0./s1 C08091 cpd05066 MNXM65878 Oseltamivir Oseltamivir C16H29N2O4 313 ModelSEED 1 1 0 null 0 -105.3 1.35646 6:15.69 18:-7.34;6:-2.68;10:9.31;4:-3.35 null null null CCOC(=O)C1=C[C@H]([C@@H]([C@H](C1)[NH3+])NC(=O)C)OC(CC)CC VSZGPKBBMSAYNT-RRFJBIMHSA-O HMDB14343 7798;42582 InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/p+1/t13-,14+,15+/m0/s1 C08092 cpd05067 MNXM159092 Oseltamivir phosphate Oseltamivir phosphate C16H31N2O8P 410 ModelSEED 0 1 0 null 0 10000000 10000000 12:15.69 24:-7.34;12:-2.68;16:9.31;17:-3.35 null null null [O-]P(=O)(O)[O-].CCOC(=O)C1=C[C@H]([C@@H]([C@H](C1)[NH3+])NC(=O)C)OC(CC)CC PGZUMBJQJWIWGJ-ONAKXNSWSA-N 7799 InChI=1S/C16H28N2O4.H3O4P/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19;1-5(2,3)4/h9,12-15H,5-8,17H2,1-4H3,(H,18,19);(H3,1,2,3,4)/t13-,14+,15+;/m0./s1 C08093 cpd05068 MNXM160856 Rimantadine hydrochloride Rimantadine hydrochloride C12H21N 179 ModelSEED 0 1 0 null 0 10000000 10000000 7:10.14 null null null C[CH](C12C[CH]3C[CH](C2)C[CH](C1)C3)[NH3+].Cl OZBDFBJXRJWNAV-UHFFFAOYSA-N 8865 InChI=1S/C12H21N.ClH/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12;/h8-11H,2-7,13H2,1H3;1H C08094 cpd05069 MNXM89316 Zanamivir Zanamivir C12H20N4O7 332 ModelSEED 0 1 0 null 0 -229.5 2.24155 21:14.42;22:13.24;14:15.25;20:16;12:3.26 10:11.66;22:-3.49;14:-2.91;20:-2.9;21:-3.36;7:-2.45 null null null OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)NC(=[NH2+])N)C(=O)[O-])O)O ARAIBEBZBOPLMB-UFGQHTETSA-N HMDB14698 50663;10104;46607 InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1 C08095 cpd05071 MNXM94614 Cefalotin sodium Cefalotin sodium Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 17:3.63;9:14.57 27:-7.09;2:-6.31;9:-4.77;23:-8.14 null null null CC(=O)OCC1=C(C(=O)[O-])N2[C@H](SC1)[C@@H](C2=O)NC(=O)Cc1cccs1.[Na] VUFGUVLLDPOSBC-XRZFDKQNSA-N InChI=1S/C16H16N2O6S2.Na/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10;/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23);/q;+1/t12-,15-;/m1./s1 cpd05072 MNXM95797 Sodium cefapirin Sodium cefapirin Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 17:3.54;9:14.31 9:-4.84;2:-6.32;23:-7.13;27:5 null null null O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])COC(=O)C)CSc1ccncc1.[Na] VGEOUKPOQQEQSX-OALZAMAHSA-N InChI=1S/C17H17N3O6S2.Na/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11;/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25);/q;+1/t13-,16-;/m1./s1 cpd05073 MNXM128799 Cefamandole nafate Cefamandole nafate Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 9:13.75;17:3.3 33:-6.99;2:-6.27;28:-4.63;30:-1.38;9:-5.12 null null null O=CO[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])CSc1nnnn1C)c1ccccc1.[Na] ICZOIXFFVKYXOM-YCLOEFEOSA-M 3481 InChI=1S/C19H18N6O6S2.Na/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10;/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30);/q;+1/p-1/t12-,14-,17-;/m1./s1 C08102 cpd05074 MNXM153228 Cefmetazole Cefmetazole C15H16N7O5S3 470 ModelSEED -1 1 0 null 0 -51.72 5.86839 9:11.24;17:3.38 22:-4.69;26:-3.66;9:-7.95;24:-1.38;2:-6.94 null null null N#CCSCC(=O)N[C@]1(OC)C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])CSc1nnnn1C SNBUBQHDYVFSQF-HIFRSBDPSA-M HMDB14419 3489;52439 InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/p-1/t13-,15+/m1/s1 C08103 cpd05075 MNXM120360 Cefmetazole sodium Cefmetazole sodium Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 9:11.24;17:3.38 23:-4.69;27:-3.66;9:-7.95;25:-1.38;2:-6.94 null null null N#CCSCC(=O)N[C@]1(OC)C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])CSc1nnnn1C.[Na] BITQGIOJQWZUPL-PBCQUBLHSA-M 3490 InChI=1S/C15H17N7O5S3.Na/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25;/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25);/q;+1/p-1/t13-,15+;/m1./s1 C08104 cpd05076 MNXM153232 Cefonicid sodium Cefonicid sodium C18H16N6O8S3 540 ModelSEED -2 1 0 null 0 -172.013 3.06268 9:14.47;24:12.49;17:3.11;34:-1.26 28:-4.84;9:-5.11;24:-3.89;30:-1.91;2:-6.4 null null null O=C([C@@H](c1ccccc1)O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])CSc1nnnn1CS(=O)(=O)[O-].[Na].[Na] NAXFZVGOZUWLEP-RFXDPDBWSA-L 3492 InChI=1S/C18H18N6O8S3.2Na/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32;;/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32);;/q;2*+1/p-2/t11-,13-,16-;;/m1../s1 C08105 cpd05077 MNXM120369 Cefoxitin sodium Cefoxitin sodium Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 17:3.59;23:14.67;9:13.54 23:-1.2;2:-6.93;9:-6.12;19:-3.71;26:-8.12 null null null CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])COC(=O)N.[Na] GNWUOVJNSFPWDD-XMZRARIVSA-M 3501 InChI=1S/C16H17N3O7S2.Na/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19;/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22);/q;+1/p-1/t14-,16+;/m1./s1 C08106 cpd05078 MNXM46020 Cefuroxime axetil Cefuroxime axetil C20H22N4O10S 510 ModelSEED 0 1 0 null 0 -260.3 4.38622 26:14.78;9:13.29 26:-1.2;33:-7.19;9:-5.35;23:-0.2;2:-6.56;19:-5.94 null null null CO/N=C(/c1ccco1)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O[CH](OC(=O)C)C)COC(=O)N KEJCWVGMRLCZQQ-YJBYXUATSA-N 3516 InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/b23-13-/t10?,14-,18-/m1/s1 C08107 cpd05079 MNXM153261 Cefuroxime sodium Cefuroxime sodium Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 17:3.15;27:14.8;9:13.33 27:-1.2;2:-6.75;9:-5.35;24:-0.16;20:-6.01 null null null CO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])COC(=O)N)/c1ccco1.[Na] URDOHUPGIOGTKV-JTBFTWTJSA-M 3517 InChI=1S/C16H16N4O8S.Na/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20;/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24);/q;+1/p-1/b19-9-;/t10-,14-;/m1./s1 C08108 cpd05080 MNXM60349 Loracarbef Loracarbef C16H15ClN3O4 348 ModelSEED -1 1 0 null 0 -66.01 2.02947 10:14.03;13:3.13 19:6.74;10:-5.08;1:-6.23 null null null null JAPHQRWPEGVNBT-UTUOFQBUSA-N HMDB14590 214480;281056;47544 InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/t10-,11-,12+/m1/s1 cpd05081 MNXM45959 Cefdinir Cefdinir C14H12N5O5S2 394 ModelSEED -1 1 0 null 0 -66.13 4.30899 9:17.21;26:12.1;24:3.08 21:1;9:-5.33;20:3.84;2:-6.61;26:-4.06 null null null [O-]/N=C(/c1csc([nH+]1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C=C RTXOFQZKPXMALH-GHXIOONMSA-L HMDB14675 3485;184624 InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/p-2/b18-7-/t8-,12-/m1/s1 C08110 cpd05082 MNXM45963 Cefepime Cefepime C19H24N6O5S2 480 ModelSEED 0 1 0 null 0 10000000 10000000 23:2.94;9:13.53 20:3.69;2:-6.68;9:-5.33;21:0.04 null null null CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C[N+]1(C)CCCC1 HVFLCNVBZFFHBT-ZKDACBOMSA-N HMDB15483 478164;3486;473919;59349 InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/b23-12-/t13-,17-/m1/s1 C08111 cpd05083 MNXM153234 Cefoperazone sodium Cefoperazone sodium Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 9:14.3;45:9.48;18:13.7;17:3.38 31:-4.89;45:-5.96;26:-1.38;9:-4.99;18:-4.47;24:-4.28 null null null CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c1ccc(cc1)O)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])CSc1nnnn1C.[Na] NCFTXMQPRQZFMZ-WERGMSTESA-M 3494 InChI=1S/C25H27N9O8S2.Na/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2;/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41);/q;+1/p-1/t15-,16-,22-;/m1./s1 C08112 cpd05084 MNXM45984 Cefotaxime sodium Cefotaxime sodium Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 9:13.42;23:2.86 21:0.21;29:-7.18;20:3.65;2:-6.48;9:-5.33 null null null CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])COC(=O)C.[Na] AZZMGZXNTDTSME-JUZDKLSSSA-M 3498 InChI=1S/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9-;/t10-,14-;/m1./s1 C08113 cpd05085 MNXM45999 Cefpodoxime Cefpodoxime C15H16N5O6S2 426 ModelSEED -1 1 0 null 0 -91.56 4.35214 26:2.88;9:13.46 22:-2.85;20:0.21;9:-5.33;2:-6.64;19:3.67 null null null [O-]C(=O)C1=C(COC)CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/c1csc(n1)N WYUSVOMTXWRGEK-HBWVYFAYSA-M HMDB15486 3504;606443 InChI=1S/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)/p-1/b19-8-/t9-,13-/m1/s1 C08114 cpd05086 MNXM46000 Cefpodoxime proxetil Cefpodoxime proxetil C21H27N5O9S2 557 ModelSEED 0 1 0 null 0 -183.05 4.56252 9:13.37 25:-2.85;2:-6.57;9:-5.33;19:3.28;20:0.17;23:-8.19 null null null COCC1=C(C(=O)O[CH](OC(=O)OC(C)C)C)N2[C@H](SC1)[C@@H](C2=O)NC(=O)/C(=N\OC)/c1csc(n1)N LTINZAODLRIQIX-FBXRGJNPSA-N 3505 InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 C08115 cpd05088 MNXM94637 Ceftibuten Ceftibuten C15H12N4O6S2 408 ModelSEED -2 1 0 null 0 -125.56 2.67833 22:3.41;27:2.8;9:14.2 23:-9.99;2:-6.34;9:-4.66;18:4.6 null null null [O-]C(=O)C/C=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC=C2C(=O)[O-])/c1csc(n1)N UNJFKXSSGBWRBZ-BJCIPQKHSA-L HMDB15485 3510;554578 InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/p-2/b6-1-/t10-,13-/m1/s1 C08117 cpd05089 MNXM120387 Ceftizoxime sodium Ceftizoxime sodium Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 9:13.37;22:2.8 2:-6.57;19:3.65;9:-5.33;20:0.23 null null null [O-]C(=O)C1=CCS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/c1csc(n1)N.[Na] ADLFUPFRVXCDMO-LIGXYSTNSA-M 3512 InChI=1S/C13H13N5O5S2.Na/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18;/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22);/q;+1/p-1/b17-7-;/t8-,11-;/m1./s1 C08118 cpd05091 MNXM88711 Vancomycin hydrochloride Vancomycin hydrochloride C66H75Cl2N9O24 1447 ModelSEED 0 1 0 null 0 10000000 10000000 70:12.94;89:9.3;87:10.63;85:8.19;90:2.49;43:12.06 89:-6.08;82:8.77;70:-5.41;9:9.93;87:-6.03;43:-5.5 null null null null 9932 cpd05092 MNXM43230 Bacampicillin Bacampicillin C21H27N3O7S 465 ModelSEED 0 1 0 null 0 -172.71 2.25037 13:14.37 3:-6.08;19:6.74;12:-7.42;13:-4.97;30:-8.66 null null null CCOC(=O)O[CH](OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)[C@@H](c1ccccc1)[NH3+])C PFOLLRNADZZWEX-FFGRCDKISA-O HMDB15540 2968 InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/p+1/t11?,13-,14-,15+,18-/m1/s1 C08122 cpd05093 MNXM152524 Bacampicillin hydrochloride Bacampicillin hydrochloride C21H27N3O7S 465 ModelSEED 0 1 0 null 0 -172.71 2.25037 14:14.37 3:-6.08;20:6.74;12:-7.42;14:-4.97;31:-8.66 null null null CCOC(=O)O[CH](OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)[C@@H](c1ccccc1)[NH3+])C.Cl IWVTXAGTHUECPN-ANBBSHPLSA-N 2969 InChI=1S/C21H27N3O7S.ClH/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12;/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25);1H/t11?,13-,14-,15+,18-;/m1./s1 C08123 cpd05094 MNXM128570 Nafcillin sodium Nafcillin sodium Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 14:14.52;11:2.81 14:-4.56;3:-5.99;28:-6.73 null null null CCOc1ccc2c(c1C(=O)N[C@@H]1C(=O)N3[C@@H]1SC([C@@H]3C(=O)[O-])(C)C)cccc2.[Na] AYAPZOUDXCDGIF-FRFVDRIFSA-M 7448 InChI=1S/C21H22N2O5S.Na/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27);/q;+1/p-1/t15-,16+,19-;/m1./s1 C08124 cpd05095 MNXM159630 Penicillin V Penicillin V C16H17N2O5S 349 ModelSEED -1 1 0 null 0 -110.11 2.00459 11:2.89;13:14.34 13:-5.03;18:-6.68;3:-5.97 null null null O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C)COc1ccccc1 BPLBGHOLXOTWMN-MBNYWOFBSA-M HMDB14561 27446;25868;44947;7966;51355 InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/t11-,12+,14-/m1/s1 C08126 CPD-9196 cpd05096 MNXM67659 Paricalcitol Paricalcitol C27H44O3 416 ModelSEED 0 1 0 null 0 23.78 5.84513 30:19.04;26:14.87;27:15.53 30:-1.03;27:-2.72;26:-2.72 null null null O[C@H]1C[C@H](O)C/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](C(O)(C)C)C)C)C)/C1 BPKAHTKRCLCHEA-UBFJEZKGSA-N HMDB15046 7931 InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3/b9-8+,21-11+/t18-,19+,22-,23-,24-,25+,27-/m1/s1 C08127 cpd05097 MNXM153067 Calcium carbonate Calcium carbonate CHO3 61 ModelSEED -1 1 0 null 0 -140.26 0.5 3:6.05;4:10.64 null null null [O-]C(=O)O.[Ca] VTYYLEPIZMXCLO-UHFFFAOYSA-L 3311 InChI=1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2 C08129 cpd05098 MNXM723662 Calcium chloride anhydrous Calcium chloride anhydrous CaCl2 110 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Cl.Cl.[Ca+2] UXVMQQNJUSDDNG-UHFFFAOYSA-L 3312 InChI=1S/Ca.2ClH/h;2*1H/q+2;;/p-2 C08130 cpd05099 MNXM45220 Calcium citrate Calcium citrate C12H10O14 378 ModelSEED -6 1 0 null 0 -560.88 0.992783 13:5.39;11:4.67;9:3.05;5:13.91 5:-3.99 null null null null cpd05100 MNXM45229 Calcium lactate Calcium lactate C6H10O6 178 ModelSEED -2 1 0 null 0 -246.34 0.503933 6:3.78;4:14.53 4:-3.57 null null null null cpd05102 MNXM95865 Synthos Synthos O8P2 190 ModelSEED -6 1 0 null 0 10000000 10000000 5:12.9;3:1.8;4:6.95 null null null [O-]P(=O)(O)[O-].[O-]P(=O)(O)[O-].[Ca].[Ca].[Ca] InChI=1S/Ca3.H6O8P2/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;; cpd05103 MNXM156248 Gallium nitrate Gallium nitrate N3O9 186 ModelSEED -3 1 0 null 0 10000000 10000000 3:-1.4 2:-6.05;3:-9.97 null null null null HMDB15612 cpd05104 MNXM161642 Tiludronate Tiludronate C7H5ClO6P2S 314 ModelSEED -4 1 0 null 0 -369.91 1.49599 9:8.42;3:1.03;8:1.78;4:7.72 null null null Clc1ccc(cc1)S[CH](P(=O)(O)[O-])P(=O)(O)[O-] DKJJVAGXPKPDRL-UHFFFAOYSA-K HMDB15265 9598 InChI=1S/C7H9ClO6P2S/c8-5-1-3-6(4-2-5)17-7(15(9,10)11)16(12,13)14/h1-4,7H,(H2,9,10,11)(H2,12,13,14)/p-3 C08141 cpd05105 MNXM161140 Sodium fluoride Sodium fluoride F 19 ModelSEED -1 1 0 null 0 10000000 10000000 null null null F.[Na+] PUZPDOWCWNUUKD-UHFFFAOYSA-M 28741;26713;9178 InChI=1S/FH.Na/h1H;/q;+1/p-1 C08142 NaF cpd05106 MNXM50616 Fosfestrol Fosfestrol C18H20O8P2 426 ModelSEED -2 1 0 null 0 -423.06 2.08822 28:6.53;25:5.93;27:1.57;24:0.97 null null null CC/C(=C(\c1ccc(cc1)OP(=O)([O-])[O-])/CC)/c1ccc(cc1)OP(=O)(O)[O-] NLORYLAYLIXTID-ISLYRVAYSA-J 4532 InChI=1S/C18H22O8P2/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24/h5-12H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24)/p-4/b18-17+ C08145 cpd05107 MNXM60167 Linezolid Linezolid C16H20FN3O4 337 ModelSEED 0 1 0 null 0 -98.55 2.8249 20:14.45 7:-4.24;14:-1.43;20:-0.61;10:-2.84 null null null CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)N1CCOCC1 TYZROVQLWOKYKF-ZDUSSCGKSA-N HMDB14739 63607;6477 InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1 C08146 CPD-19629 cpd05108 MNXM56929 Primolut depot Primolut depot C27H40O4 428 ModelSEED 0 1 0 null 0 -85.68 6.91467 22:17.83 23:-8.07;27:-7.02;18:-4.81 null null null CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C(=O)C DOMWKUIIPQCAJU-LJHIYBGHSA-N 5812 InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25+,26+,27+/m1/s1 C08148 cpd05109 MNXM60020 Levonorgestrel Levonorgestrel C21H28O2 312 ModelSEED 0 1 0 null 0 91.4 7.20274 20:17.91 20:-1.53;18:-4.73 null null null C#C[C@]1(O)CC[C@@H]2[C@]1(CC)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12 WWYNJERNGUHSAO-XUDSTZEESA-N HMDB14511 44593;6443;7630 InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1 C08149;C08153 cpd05110 MNXM61290 Medroxyprogesterone acetate Medroxyprogesterone acetate C24H34O4 386 ModelSEED 0 1 0 null 0 -94.15 6.85038 11:17.83 16:-6.99;28:-4.9;12:-8.07 null null null O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C PSGAAPLEWMOORI-PEINSRQWSA-N 6716 InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1 C08150 cpd05111 MNXM61310 Megestrol acetate Megestrol acetate C24H32O4 384 ModelSEED 0 1 0 null 0 -86.83 6.83024 11:17.83;26:19.92 16:-6.99;28:-4.86;12:-8.07 null null null O=C1CC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C)C URXWVWVPMJSAJD-KOORYGTMSA-N 6723 InChI=1S/C23H30O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h5-6,13,18-20H,7-12H2,1-4H3/t18-,19+,20+,21+,22+,23+/m1/s1 C08151 cpd05112 MNXM64931 Norethindrone acetate Norethindrone acetate C22H28O3 340 ModelSEED 0 1 0 null 0 52.33 7.21592 17:-7.05;25:-4.73 null null null C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)OC(=O)C IMONTRJLAWHYGT-ZCPXKWAGSA-N 7628 InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1 C08152 cpd05113 MNXM60020 Norgestrel Norgestrel C21H28O2 312 ModelSEED 0 1 0 null 0 91.4 7.20274 10:17.91 10:-1.53;23:-4.73 null null null null WWYNJERNGUHSAO-XUDSTZEESA-N HMDB14511 44593;6443;7630 InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1 C08149;C08153 cpd05114 MNXM64148 Nandrolone decanoate Nandrolone decanoate C28H44O3 428 ModelSEED 0 1 0 null 0 -39.34 4.95814 21:-7.04;24:-4.73 null null null CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12 JKWKMORAXJQQSR-MOPIKTETSA-N HMDB15694 7467 InChI=1S/C28H44O3/c1-3-4-5-6-7-8-9-10-27(30)31-26-16-15-25-24-13-11-20-19-21(29)12-14-22(20)23(24)17-18-28(25,26)2/h19,22-26H,3-18H2,1-2H3/t22-,23+,24+,25-,26-,28-/m0/s1 C08154 cpd05115 MNXM64151 Nandrolone phenpropionate Nandrolone phenpropionate C27H34O3 406 ModelSEED 0 1 0 null 0 -13.81 4.96861 21:-7.05;24:-4.73 null null null O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)CCc1ccccc1 UBWXUGDQUBIEIZ-QNTYDACNSA-N HMDB15119 7468 InChI=1S/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3/t21-,22+,23+,24-,25-,27-/m0/s1 C08155 cpd05116 MNXM83715 Testosterone cypionate Testosterone cypionate C27H40O3 412 ModelSEED 0 1 0 null 0 -37.99 7.24128 24:-7.05;22:-4.81 null null null O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)CCC1CCCC1 HPFVBGJFAYZEBE-ZLQWOROUSA-N 9463 InChI=1S/C27H40O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h17-18,21-24H,3-16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1 C08156 cpd05117 MNXM83717 Testosterone enanthate Testosterone enanthate C26H40O3 400 ModelSEED 0 1 0 null 0 -54.34 6.90194 24:-7.05;21:-4.81 null null null CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C VOCBWIIFXDYGNZ-IXKNJLPQSA-N HMDB05814 9464 InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3/t20-,21-,22-,23-,25-,26-/m0/s1 C08157 cpd05118 MNXM83725 Testosterone propionate Testosterone propionate C22H32O3 344 ModelSEED 0 1 0 null 0 -60.82 6.88852 24:-7.04;21:-4.81 null null null CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C PDMMFKSKQVNJMI-BLQWBTBKSA-N HMDB15489 9466 InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1 C08158 cpd05119 MNXM42042 Anastrozole Anastrozole C17H19N5 293 ModelSEED 0 1 0 null 0 101.31 10.0317 19:-7.63;21:2.25 null null null N#CC(c1cc(cc(c1)C(C#N)(C)C)Cn1ncnc1)(C)C YBBLVLTVTVSKRW-UHFFFAOYSA-N HMDB15348 2704 InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3 C08159 cpd05120 MNXM44239 Bicalutamide Bicalutamide C18H14F4N2O4S 430 ModelSEED 0 1 0 null 0 10000000 10000000 23:13.03;13:11.48 23:-3.88;13:-1.19 null null null N#Cc1ccc(cc1C(F)(F)F)NC(=O)C(CS(=O)(=O)c1ccc(cc1)F)(O)C LKJPYSCBVHEWIU-KRWDZBQOSA-N HMDB15260 3090;91617 InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 C08160 cpd05121 MNXM53024 Exemestane Exemestane C20H24O2 296 ModelSEED 0 1 0 null 0 21.55 7.12379 16:19.71 22:-5.04;20:-7.48 null null null O=C1C=C[C@]2(C(=C1)C(=C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C BFYIZQONLCFLEV-DAELLWKTSA-N HMDB15125 4953 InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 C08162 cpd05122 MNXM59939 Letrozole Letrozole C17H11N5 285 ModelSEED 0 1 0 null 0 136.73 10.0946 10:-7.84;15:2.17 null null null N#Cc1ccc(cc1)[CH](n1cncn1)c1ccc(cc1)C#N HPJKCIUCZWXJDR-UHFFFAOYSA-N HMDB15141 6413 InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H C08163 cpd05123 MNXM64642 Nilutamide Nilutamide C12H10F3N3O4 317 ModelSEED 0 1 0 null 0 10000000 10000000 9:15.01 9:-5.2;1:-3.77 null null null O=C1NC(C(=O)N1c1ccc(c(c1)C(F)(F)F)N(=O)=O)(C)C XWXYUMMDTVBTOU-UHFFFAOYSA-N HMDB14803 7573 InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20) C08164 cpd05124 MNXM87476 Toremifene Toremifene C26H29ClNO 406 ModelSEED 1 1 0 null 0 93.54 3.10777 27:8.76;24:-8.69 null null null ClCC/C(=C(\c1ccccc1)/c1ccc(cc1)OCC[NH+](C)C)/c1ccccc1 XFCLJVABOIYOMF-QPLCGJKRSA-O HMDB14679 9635 InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/p+1/b26-25- C08166 cpd05125 MNXM724940 Meloxicam Meloxicam C14H12N3O4S2 350 ModelSEED -1 1 0 null 0 10000000 10000000 16:15.56;8:2.01 19:0.44;16:-2.78;8:-9.23 null null null Cc1cnc(s1)NC(=O)C1=C([O-])c2ccccc2S(=O)(=O)N1C ZRVUJXDFFKFLMG-UHFFFAOYSA-M HMDB14952 6741 InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)/p-1 C08169 cpd05126 MNXM144812 Sodium thiosalicylate Sodium thiosalicylate Na 23 ModelSEED -2 1 0 null 0 10000000 10000000 6:6.19;9:3.34 null null null [O-]C(=O)c1ccccc1[S-].[Na] HBAIZOJDXAXWHS-UHFFFAOYSA-M 9182 InChI=1S/C7H6O2S.Na/c8-7(9)5-3-1-2-4-6(5)10;/h1-4,10H,(H,8,9);/q;+1/p-1 C08171 cpd05127 MNXM47702 Cortisyl Cortisyl C23H30O6 402 ModelSEED 0 1 0 null 0 -161.67 6.8535 25:12.78;13:18.59;23:15.4 22:-7.64;24:-8.67;29:-6.9;21:-4.87;25:-3.77 null null null CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C ITRJWOMZKQRYTA-RFZYENFJSA-N HMDB15459 3897 InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1 C08173 cpd05128 MNXM124326 Dexamethasone acetate anhydrous Dexamethasone acetate anhydrous C24H31FO6 434 ModelSEED 0 1 0 null 0 10000000 10000000 1:19.1;24:12.6;27:15.39;19:13.82 26:-8.64;24:-3.84;19:-3.32;31:-7.02;25:-5.53 null null null CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F AKUJBENLRBOFTD-RPRRAYFGSA-N 4463 InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1 C08174 cpd05129 MNXM56785 Hydrocortisone cypionate Hydrocortisone cypionate C29H42O6 486 ModelSEED 0 1 0 null 0 -143.78 7.16546 16:14.78;25:19.52;14:15.52;10:12.78 16:-2.85;15:-8.64;27:-7.04;30:-4.83;10:-3.77 null null null O=C(OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)CCC1CCCC1 DLVOSEUFIRPIRM-KAQKJVHQSA-N 5783 InChI=1S/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3/t21-,22-,23-,26+,27-,28-,29-/m0/s1 C08176 cpd05130 MNXM156606 Hydrocortisone sodium succinate Hydrocortisone sodium succinate Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 16:14.78;25:19.52;14:15.52;10:12.78;33:3.66 16:-2.85;27:-7.06;30:-4.83;10:-3.77 null null null [O-]C(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C.[Na] HHZQLQREDATOBM-CODXZCKSSA-M 5782 InChI=1S/C25H34O8.Na/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30;/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30);/q;+1/p-1/t16-,17-,18-,22+,23-,24-,25-;/m0./s1 C08178 cpd05131 MNXM61914 M-Predrol M-Predrol C24H32O6 416 ModelSEED 0 1 0 null 0 -161.21 6.77335 20:14.78;1:19.65;25:15.52;24:12.78 20:-2.85;26:-8.64;30:-7.01;18:-5.13;24:-3.77 null null null CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)C PLBHSZGDDKCEHR-LFYFAGGJSA-N 6889 InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16-,17-,19-,21+,22-,23-,24-/m0/s1 C08179 cpd05132 MNXM77975 Pricortin Pricortin C23H30O6 402 ModelSEED 0 1 0 null 0 -159.22 6.79737 1:19.66;20:14.78;24:15.52;23:12.78 20:-2.85;25:-8.64;18:-5.03;29:-7.01;23:-3.77 null null null CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C LRJOMUJRLNCICJ-JZYPGELDSA-N 8380 InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 C08180 cpd05133 MNXM77983 Prednisolone tebutate Prednisolone tebutate C27H38O6 458 ModelSEED 0 1 0 null 0 -157.78 6.81955 1:19.66;20:14.78;24:15.52;23:12.78 20:-2.85;25:-8.64;18:-5.03;29:-7.05;23:-3.77 null null null O=C(CC(C)(C)C)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C HUMXXHTVHHLNRO-KAJVQRHHSA-N 8381 InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1 C08182 cpd05134 MNXM87712 Triamcinolone acetonide Triamcinolone acetonide C24H31FO6 434 ModelSEED 0 1 0 null 0 10000000 10000000 17:13.59;29:14.21;1:19.07 26:-3.86;29:-3.23;17:-3.32;15:-5.44;28:-6.19 null null null OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CCC1=CC(=O)C=C[C@]21C)F)(C)C YNDXUCZADRHECN-JNQJZLCISA-N 71418;9668 InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1 C08183 cpd05135 MNXM87715 Triamcinolone diacetate Triamcinolone diacetate C25H31FO8 478 ModelSEED 0 1 0 null 0 10000000 10000000 25:15.12;27:12.05;1:19.1;17:13.79 15:-5.52;30:-7.32;27:-4.08;17:-3.32;33:-6.73 null null null CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@]1(O)C(=O)COC(=O)C)(C)C[C@@H]([C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)O XGMPVBXKDAHORN-RBWIMXSLSA-N 9669 InChI=1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-,25+/m0/s1 C08184 cpd05136 MNXM87716 Triamcinolone hexacetonide Triamcinolone hexacetonide C30H41FO7 532 ModelSEED 0 1 0 null 0 10000000 10000000 1:19.1;17:13.8;25:15.46 28:-6.14;15:-5.43;26:-3.86;34:-7.11;17:-3.32 null null null O=C(CC(C)(C)C)OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CCC1=CC(=O)C=C[C@]21C)F)(C)C TZIZWYVVGLXXFV-FLRHRWPCSA-N 9670 InChI=1S/C30H41FO7/c1-25(2,3)15-24(35)36-16-22(34)30-23(37-26(4,5)38-30)13-20-19-9-8-17-12-18(32)10-11-27(17,6)29(19,31)21(33)14-28(20,30)7/h10-12,19-21,23,33H,8-9,13-16H2,1-7H3/t19-,20-,21-,23+,27-,28-,29-,30+/m0/s1 C08185 cpd05137 MNXM53525 Fludrocortisone acetate Fludrocortisone acetate C23H31FO6 422 ModelSEED 0 1 0 null 0 10000000 10000000 20:13.84;24:12.74;25:15.41;1:18.98 26:-8.64;20:-3.32;18:-5.08;30:-7.01;24:-3.77 null null null CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)CC[C@]12C)F SYWHXTATXSMDSB-GSLJADNHSA-N 5102 InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1 C08186 cpd05138 MNXM45148 Cabergoline Cabergoline C26H38N5O2 452 ModelSEED 1 1 0 null 0 10000000 10000000 17:17.06;25:15.26 10:-5.33;31:9.37;7:8.48;25:-0.68 null null null C=CC[NH+]1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3)C(=O)N(C(=O)NCC)CCC[NH+](C)C KORNTPPJEAJQIU-KJXAQDMKSA-P HMDB14393 3286 InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/p+2/t19-,21-,23-/m1/s1 C08187 cpd05139 MNXM81903 Sermorelin Sermorelin C149H250N44O42S 3358 ModelSEED 4 1 0 null 0 -1196.95 22.1015 203:3.89;56:3.28 73:7.03;236:12.44;169:11.96;110:10.47;176:9.89;102:11.5 null null null [NH3+]CCCC[CH](C(=O)N[CH](C(=O)N[CH](C(=O)NCC(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N)CCCNC(=[NH2+])N)CO)CCSC)[CH](CC)C)CC(=O)[O-])CCC(=O)N)CC(C)C)CC(C)C)CCCC[NH3+])CCCNC(=[NH2+])N)C)CO)CC(C)C)CCC(=O)N)CC(C)C)C(C)C)NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH]([CH](O)C)NC(=O)[CH](NC(=O)[CH]([CH](CC)C)NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](Cc1ccc(cc1)O)[NH3+])C)CC(=O)[O-])C)Cc1ccccc1)CC(=O)N)CO)Cc1ccc(cc1)O)CCCNC(=[NH2+])N WGWPRVFKDLAUQJ-UHFFFAOYSA-R 9118 InChI=1S/C149H246N44O42S/c1-20-77(13)116(191-122(211)81(17)168-132(221)104(66-113(204)205)178-121(210)79(15)167-123(212)88(152)62-84-39-43-86(198)44-40-84)145(234)185-102(63-83-32-23-22-24-33-83)138(227)193-118(82(18)197)146(235)186-103(65-111(155)202)137(226)189-108(71-196)142(231)182-101(64-85-41-45-87(199)46-42-85)136(225)175-93(38-31-56-165-149(161)162)126(215)174-91(35-26-28-53-151)131(220)190-115(76(11)12)143(232)184-97(58-72(3)4)124(213)166-68-112(203)170-94(47-49-109(153)200)128(217)180-100(61-75(9)10)135(224)188-106(69-194)140(229)169-80(16)120(209)172-92(37-30-55-164-148(159)160)125(214)173-90(34-25-27-52-150)127(216)179-99(60-74(7)8)134(223)181-98(59-73(5)6)133(222)176-95(48-50-110(154)201)129(218)183-105(67-114(206)207)139(228)192-117(78(14)21-2)144(233)177-96(51-57-236-19)130(219)187-107(70-195)141(230)171-89(119(156)208)36-29-54-163-147(157)158/h22-24,32-33,39-46,72-82,88-108,115-118,194-199H,20-21,25-31,34-38,47-71,150-152H2,1-19H3,(H2,153,200)(H2,154,201)(H2,155,202)(H2,156,208)(H,166,213)(H,167,212)(H,168,221)(H,169,229)(H,170,203)(H,171,230)(H,172,209)(H,173,214)(H,174,215)(H,175,225)(H,176,222)(H,177,233)(H,178,210)(H,179,216)(H,180,217)(H,181,223)(H,182,231)(H,183,218)(H,184,232)(H,185,234)(H,186,235)(H,187,219)(H,188,224)(H,189,226)(H,190,220)(H,191,211)(H,192,228)(H,193,227)(H,204,205)(H,206,207)(H4,157,158,163)(H4,159,160,164)(H4,161,162,165)/p+4 C08192 cpd05140 MNXM43036 Aurothioglucose Aurothioglucose C6H11AuO5S 392 ModelSEED 0 1 0 null 0 10000000 10000000 8:15.23;7:13.7;12:12.87;11:14.63 10:-9.83;11:-3.5;7:-3.49;2:-3.56;12:-3.56;8:-2.9 null null null OC[C@H]1O[C@H](S[Au])[C@@H]([C@H]([C@@H]1O)O)O XHVAWZZCDCWGBK-WYRLRVFGSA-M 2930 InChI=1S/C6H12O5S.Au/c7-1-2-3(8)4(9)5(10)6(12)11-2;/h2-10,12H,1H2;/q;+1/p-1/t2-,3-,4+,5-,6-;/m1./s1 C08193 CPD-11946 cpd05141 MNXM61267 Meclofenoxate Meclofenoxate C12H17ClNO3 258 ModelSEED 1 1 0 null 0 -59.2 1.65013 15:8.42;12:-8.19;4:-6.56 null null null O=C(COc1ccc(cc1)Cl)OCC[NH+](C)C XZTYGFHCIAKPGJ-UHFFFAOYSA-O 6712 InChI=1S/C12H16ClNO3/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11/h3-6H,7-9H2,1-2H3/p+1 C08195 cpd05142 MNXM95419 Neo proserine Neo proserine Br 80 ModelSEED -1 1 0 null 0 10000000 10000000 10:-3.12 null null null O=C(N(C)C)Oc1cccc(c1)[N+](C)(C)C.Br LULNWZDBKTWDGK-UHFFFAOYSA-N InChI=1S/C12H19N2O2.BrH/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;/h6-9H,1-5H3;1H/q+1; cpd05143 MNXM151769 Acetylcholine chloride Acetylcholine chloride Cl 35 ModelSEED -1 1 0 null 0 10000000 10000000 10:-7.01 null null null CC(=O)OCC[N+](C)(C)C.Cl JUGOREOARAHOCO-UHFFFAOYSA-M 2417 InChI=1S/C7H16NO2.ClH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1 C08201 cpd05144 MNXM51589 Doxercalciferol Doxercalciferol C28H44O2 412 ModelSEED 0 1 0 null 0 94.21 7.53135 29:14.38;30:15.3 29:-3.03;30:-2.73 null null null O[C@H]1C[C@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)/C1 HKXBNHCUPKIYDM-CGMHZMFXSA-N 4712 InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1 C08211 cpd05145 MNXM157188 Levothyroxine sodium anhydrous Levothyroxine sodium anhydrous Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 24:1.26;17:7.43 22:9.43;2:-9.09;17:-6.92 null null null [O-]C(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O)[NH3+].[Na] YDTFRJLNMPSCFM-YDALLXLXSA-M 6446 InChI=1S/C15H11I4NO4.Na/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;/h1-2,4-5,12,21H,3,20H2,(H,22,23);/q;+1/p-1/t12-;/m0./s1 C08212 cpd05146 MNXM57642 Iopanoic acid Iopanoic acid C11H11I3NO2 570 ModelSEED -1 1 0 null 0 13.09 4.11653 13:19.25;14:4.03 13:1.95 null null null CC[CH](C(=O)[O-])Cc1c(I)cc(c(c1I)N)I OIRFJRBSRORBCM-UHFFFAOYSA-M 5951 InChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)/p-1 C08217 cpd05147 MNXM160428 Potassium iodide Potassium iodide I 127 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [K+].I NLKNQRATVPKPDG-UHFFFAOYSA-M 8346 InChI=1S/HI.K/h1H;/q;+1/p-1 C08219 cpd05148 MNXM157170 Levobunolol hydrochloride Levobunolol hydrochloride C17H25NO3 291 ModelSEED 0 1 0 null 0 -36.54 1.77277 16:14.37;11:16.52 17:9.66;8:-6.75;12:-7.63;16:-3.07 null null null O[C@@H](C[NH2+]C(C)(C)C)COc1cccc2c1CCCC2=O.Cl DNTDOBSIBZKFCP-YDALLXLXSA-N 6439 InChI=1S/C17H25NO3.ClH/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20;/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3;1H/t12-;/m0./s1 cpd05149 MNXM88963 Vitamin B12a Vitamin B12a C62H90CoN13O15P 1346 ModelSEED 1 1 0 null 0 10000000 10000000 86:14.78;92:11.83;89:1.81;72:13.05 6:6.05;4:5.06;72:-3.67;86:-2.9;5:9.52;2:4.03 null null null null cpd05150 MNXM161664 Tirofiban hydrochloride Tirofiban hydrochloride C22H36N2O5S 440 ModelSEED 0 1 0 null 0 10000000 10000000 8:10.99;12:3.37 14:-6.33;30:10.24 null null null null HWAAPJPFZPHHBC-FGJQBABTSA-N 9606 InChI=1S/C22H36N2O5S.ClH.H2O/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18;;/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26);1H;1H2/t21-;;/m0../s1 cpd05151 MNXM160861 Risedronate Risedronate C7H7NO7P2 279 ModelSEED -4 1 0 null 0 -395 1.68331 8:7.43;5:13.04;10:1.44;11:8.14;7:0.68 16:4.91;5:-5.13 null null null [O-]P(=O)(C(P(=O)(O)[O-])(Cc1cccnc1)O)O IIDJRNMFWXDHID-UHFFFAOYSA-K HMDB15022 8869 InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)/p-3 C08233 RISEDRONATE cpd05152 MNXM43798 Cymarose Cymarose C7H14O4 162 ModelSEED 0 1 0 null 0 -127.56 1.3779 11:12.49;6:13.56 9:-3.96;4:-2.81;11:-3.88;6:-3.45 null null null CO[C@H]1C[C@H](O)O[C@@H]([C@H]1O)C DBDJCJKVEBFXHG-XZBKPIIZSA-N InChI=1S/C7H14O4/c1-4-7(9)5(10-2)3-6(8)11-4/h4-9H,3H2,1-2H3/t4-,5+,6-,7-/m1/s1 C08234 cpd05153 MNXM50687 Digitalose Digitalose C7H14O5 178 ModelSEED 0 1 0 null 0 -167.4 1.52868 12:11.62;8:13.92;6:13.25 6:-3.47;8:-3.74;12:-4.26;4:-2.91;10:-4.06 null null null CO[C@H]1[C@@H](O)[C@@H](C)O[C@H]([C@@H]1O)O MPQBLCRFUYGBHE-JRTVQGFMSA-N 10368 InChI=1S/C7H14O5/c1-4(9)6(11)7(12-2)5(10)3-8/h3-7,9-11H,1-2H3/t4-,5+,6+,7-/m1/s1 C08235 cpd05154 MNXM41228 Mannoheptulose Mannoheptulose C7H14O7 210 ModelSEED 0 1 0 null 0 -255.83 1.52934 8:12.91;13:13.69;5:10.75;14:15.35;9:14.4;12:14.86 2:-4.24;9:-3.34;13:-3.49;14:-2.9;8:-3.85;12:-3.52 null null null OC[C@H]1O[C@@](O)(CO)[C@H]([C@H]([C@@H]1O)O)O HAIWUXASLYEWLM-VEIUFWFVSA-N 28657;10259;22402 InChI=1S/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5+,6+,7+/m1/s1 C08236 cpd05155 MNXM65462 Oleandrose Oleandrose C7H14O4 162 ModelSEED 0 1 0 null 0 -127.56 1.3779 11:12.49;6:13.56 9:-3.96;4:-2.81;11:-3.88;6:-3.45 null null null CO[C@H]1C[C@@H](O)O[C@H]([C@@H]1O)C GOYBREOSJSERKM-ACZMJKKPSA-N 10423 InChI=1S/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6-,7-/m0/s1 C08237 CPD-15617 cpd05156 MNXM10611 Ajugose Ajugose C36H62O31 990 ModelSEED 0 1 0 null 0 -1011.57 8.77121 17:12.9;51:13.16;62:13.48;40:12.65;9:12.37;29:11.99 40:-3.74;51:-3.74;29:-3.74;62:-3.74;21:-3.51;14:-3.52 null null null OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H]([C@@H]([C@H]5O)O)O)[C@@H]([C@@H]([C@H]4O)O)O)[C@@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O NCIHJQNXRKJRMJ-HKJJPIHFSA-N 28554;10281;22452 InChI=1S/C36H62O31/c37-1-8-14(40)20(46)25(51)31(61-8)57-3-10-15(41)21(47)26(52)32(62-10)58-4-11-16(42)22(48)27(53)33(63-11)59-5-12-17(43)23(49)28(54)34(64-12)60-6-13-18(44)24(50)29(55)35(65-13)67-36(7-39)30(56)19(45)9(2-38)66-36/h8-35,37-56H,1-7H2/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18-,19-,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+/m1/s1 C08238 CPD-8066 cpd05157 MNXM54886 Gentianose Gentianose C18H32O16 504 ModelSEED 0 1 0 null 0 -536.13 4.25369 23:13.35;29:12.95;14:14.21;17:12.58;33:13.74;9:12.13 29:-3.74;32:-3.51;21:-3.51;33:-3.49;23:-3.49;14:-3.52 null null null OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O MUPFEKGTMRGPLJ-WSCXOGSTSA-N HMDB34072 28782;10372;22765 InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1 C08239 cpd05158 MNXM18038 Gentiobiose Gentiobiose C12H22O11 342 ModelSEED 0 1 0 null 0 -376.76 3.02215 23:13.98;8:12.54;22:11.57;13:13.05;21:14.55;18:13.51 23:-3.73;21:-3.51;12:-3.51;18:-3.49;13:-3.49;14:-2.9 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O DLRVVLDZNNYCBX-CQUJWQHSSA-N 28066;24214;5318;60806;71422 InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12-/m1/s1 C08240 CPD-3605;Gentiobiose cpd05159 MNXM95193 Lepidimoide Lepidimoide Na 23 ModelSEED -2 1 0 null 0 10000000 10000000 19:3.17;17:11.6;8:12.68;13:14.85;21:14.26;15:13.3 21:-3.47;8:-3.73;17:-4.27;13:-3.32;16:-3.79;15:-3.52 null null null O[C@H]1C=C(O[C@@H]([C@@H]1O)O[C@H]1[C@@H](O)O[C@H]([C@@H]([C@H]1O)O)C)C(=O)[O-].[Na] ZGUYXYAGTSSIIA-DUQBLKLASA-N InChI=1S/C12H18O10.Na/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18;/h2-4,6-9,11-16,19H,1H3,(H,17,18);/q;+1/t3-,4-,6-,7+,8+,9+,11-,12+;/m0./s1 HC01787 cpd05160 MNXM3771 Lychnose Lychnose C24H42O21 666 ModelSEED 0 1 0 null 0 -694.61 5.75441 26:13.42;18:12.63;32:11.53;40:13;10:12.23;43:13.86 18:-3.74;40:-3.74;24:-3.51;43:-3.51;26:-3.51;15:-3.52 null null null null BNOGJEJAYILSFT-XNSRJBNMSA-N 27603;11370;19201;6588;815 InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-4-9-12(30)16(34)19(37)23(43-9)45-24(20(38)13(31)8(3-27)44-24)5-40-22-18(36)15(33)11(29)7(2-26)42-22/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 C08242 CPD-12462 cpd05161 MNXM19270 Melezitose Melezitose C18H32O16 504 ModelSEED 0 1 0 null 0 -536.13 4.25369 12:13.11;30:14.11;10:13.74;31:13.43;24:12.75;20:12.3 10:-3.34;27:-3.51;30:-3.51;33:-3.49;31:-3.49;12:-3.52 null null null OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O QWIZNVHXZXRPDR-WSCXOGSTSA-N HMDB11730 6731 InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1 C08243 CPD-13409 cpd05162 MNXM152082 Neohesperidose Neohesperidose C12H22O10 326 ModelSEED 0 1 0 null 0 -340.53 2.9806 13:14.28;7:12.57;9:11.59;22:13.64;15:13.12;19:14.77 22:-3.47;15:-3.74;19:-3.51;13:-3.49;21:-2.9;7:-3.52 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O VSRVRBXGIRFARR-OUEGHFHCSA-N HMDB29523 73992 InChI=1S/C12H22O10/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11+,12-/m0/s1 C08244 cpd05163 MNXM78055 Primeverose Primeverose C11H20O10 312 ModelSEED 0 1 0 null 0 -338.54 2.83666 21:14.09;17:13.1;20:14.8;7:13.62;12:12.56;15:11.58 17:-3.74;15:-3.73;11:-3.51;20:-3.51;7:-3.49;21:-3.37 null null null O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)OC[C@H]1O[CH](O)[C@@H]([C@H]([C@@H]1O)O)O XOPPYWGGTZVUFP-DLWPFLMGSA-N 28784;20687;2224 InChI=1S/C11H20O10/c12-1-4(13)7(16)8(17)5(14)2-20-11-10(19)9(18)6(15)3-21-11/h1,4-11,13-19H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+/m0/s1 C08245 6-O-BETA-D-XYLOPYRANOSYL cpd05164 MNXM81033 Robinobiose Robinobiose C12H22O10 326 ModelSEED 0 1 0 null 0 -340.53 2.9806 20:14.75;17:13.07;11:12.54;22:11.57;13:14.04;6:13.54 22:-3.47;17:-3.74;13:-3.73;10:-3.51;20:-3.51;6:-3.49 null null null C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O OVVGHDNPYGTYIT-PEPLWKDOSA-N 28653;26581;8879 InChI=1S/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5-,6-,7+,8-,9+,10+,11+,12+/m0/s1 C08246 cpd05165 MNXM4810 Rutinose Rutinose C12H22O10 326 ModelSEED 0 1 0 null 0 -340.53 2.9806 20:14.75;17:13.07;11:12.54;22:11.57;13:14.04;6:13.54 22:-3.47;17:-3.74;13:-3.73;10:-3.51;20:-3.51;6:-3.49 null null null C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O OVVGHDNPYGTYIT-BNXXONSGSA-N 27522;26586;8924 InChI=1S/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11+,12+/m0/s1 C08247 CPD-12733 cpd05166 MNXM81926 Sesamose Sesamose C24H42O21 666 ModelSEED 0 1 0 null 0 -694.61 5.75441 32:13.69;40:12.84;29:13.19;9:12.07;18:12.5;14:14.05 40:-3.74;29:-3.74;22:-3.51;32:-3.51;43:-3.51;14:-3.52 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@@]([C@H]([C@@H]3O)O)(CO)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O LAOVEVDFIVNYLQ-QDQSDLQTSA-N HMDB38871 28754;10234;22377 InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-12(30)16(34)18(36)22(43-8)40-4-9-13(31)20(38)24(5-27,44-9)45-23-19(37)15(33)11(29)7(2-26)42-23/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11-,12+,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 C08248 cpd05167 MNXM12823 Pyrimidine 5'-deoxynucleotide Pyrimidine 5'-deoxynucleotide C9H15N2O6P 278 ModelSEED 0 1 0 null 0 -263.04 2.06771 17:6.68;12:14.22;16:1.69 10:8.99;2:-9.19;12:-3.14;3:-3.9 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])[n+]1cccnc1 QDAORZZEZZMZPB-DJLDLDEBSA-M 8676 InChI=1S/C9H13N2O6P/c12-7-4-9(11-3-1-2-10-6-11)17-8(7)5-16-18(13,14)15/h1-3,6-9,12H,4-5H2,(H-,13,14,15)/p-1/t7-,8+,9+/m0/s1 C08249 cpd05168 MNXM82475 Sophorose Sophorose C12H22O11 342 ModelSEED 0 1 0 null 0 -376.76 3.02215 22:13.11;7:14.19;13:13.6;9:11.59;16:12.56;20:14.6 20:-3.51;22:-3.49;13:-3.49;21:-2.9;23:-2.9;7:-3.52 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O PZDOWFGHCNHPQD-VNNZMYODSA-N 1230 InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9-,10+,11-,12-/m1/s1 C08250 CPD-13242 cpd05169 MNXM88472 Umbelliferose Umbelliferose C18H32O16 504 ModelSEED 0 1 0 null 0 -536.13 4.25369 14:14.18;29:12.69;10:13.82;33:13.46;21:13.09;9:12.21 10:-3.34;32:-3.51;25:-3.49;33:-3.49;21:-3.52;14:-3.52 null null null OC[C@H]1O[C@H](O[C@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O LNRUEZIDUKQGRH-YZUCMPLFSA-N HMDB33748 9859 InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-14-12(27)9(24)6(2-20)31-17(14)34-18(4-22)15(29)10(25)7(3-21)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9+,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1 C08251 cpd05170 MNXM7880 Verbascose Verbascose C30H52O26 828 ModelSEED 0 1 0 null 0 -853.09 7.26131 17:13.02;51:13.35;29:12.03;9:12.43;21:13.83;40:12.73 40:-3.74;51:-3.74;29:-3.74;32:-3.51;21:-3.51;14:-3.52 null null null OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H]([C@@H]([C@H]4O)O)O)[C@@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O FLUADVWHMHPUCG-SWPIJASHSA-N 28586;10371;22764 InChI=1S/C30H52O26/c31-1-7-12(34)17(39)21(43)26(51-7)48-3-9-13(35)18(40)22(44)27(52-9)49-4-10-14(36)19(41)23(45)28(53-10)50-5-11-15(37)20(42)24(46)29(54-11)56-30(6-33)25(47)16(38)8(2-32)55-30/h7-29,31-47H,1-6H2/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25+,26+,27+,28+,29-,30+/m1/s1 C08252 CPD-8065 cpd05171 MNXM47340 Clusianose Clusianose C12H24O11 344 ModelSEED 0 1 0 null 0 -385.34 1.93344 19:13.84;8:12.84;17:12.32;13:13.37;14:14.8;12:14.41 19:-3.6;12:-3.51;13:-3.49;22:-3.37;20:-3.08;14:-2.9 null null null OC[C@H]([C@H]([C@](CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)(CO)O)O)O KMBKXANDSFBRCO-VCKNUUNJSA-N 3767 InChI=1S/C12H24O11/c13-1-5(16)10(20)12(21,3-15)4-22-11-9(19)8(18)7(17)6(2-14)23-11/h5-11,13-21H,1-4H2/t5-,6-,7+,8+,9-,10-,11+,12-/m1/s1 C08254 cpd05172 MNXM588991 Perseitol Perseitol C7H16O7 212 ModelSEED 0 1 0 null 0 -261.86 1.18067 13:15.21;12:14.66;4:14.06;10:13.44;14:15.7;6:12.8 8:-3.49;6:-3.49;13:-2.9;14:-2.9;10:-3.36;12:-3.36 null null null OC[C@H]([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O OXQKEKGBFMQTML-BIVRFLNRSA-N 8029;46657 InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4+,5-,6-,7+/m1/s1 C08255 cpd05173 MNXM59522 (-)-Quebrachitol (-)-Quebrachitol C7H14O6 194 ModelSEED 0 1 0 null 0 -205.31 1.50162 6:13.32;8:12.71;12:15.48;13:14.73;11:13.97 8:-3.5;6:-3.5;11:-3.49;13:-3.49;12:-3.49;4:-2.94 null null null CO[C@@H]1[C@H](O)[C@@H](O)[C@H]([C@@H]([C@H]1O)O)O DSCFFEYYQKSRSV-FIZWYUIZSA-N HMDB34221 111 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6+,7-/m0/s1 C08257 CPD-8056 cpd05174 MNXM30147 d-Quercitol d-Quercitol C6H12O5 164 ModelSEED 0 1 0 null 0 -180.12 1.27448 10:15.74;6:12.93;8:14.5;4:13.7;11:15.15 8:-3.47;6:-3.47;4:-3.49;11:-3.13;10:-3.13 null null null O[C@@H]1C[C@@H](O)[C@@H]([CH]([C@H]1O)O)O IMPKVMRTXBRHRB-MBMOQRBOSA-N 27371;18454;45 InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4+,5+/m1/s1 C08258 cpd05175 MNXM30376 (-)-Viburnitol (-)-Viburnitol C6H12O5 164 ModelSEED 0 1 0 null 0 -180.12 1.27448 10:15.74;6:12.93;8:14.5;4:13.7;11:15.15 8:-3.47;6:-3.47;4:-3.49;11:-3.13;10:-3.13 null null null O[C@@H]1C[C@@H](O)[C@H]([C@@H]([C@H]1O)O)O IMPKVMRTXBRHRB-TVIMKVIFSA-N 37600;124;19205 InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4-,5+,6+/m1/s1 C08259 cpd05176 MNXM89030 Volemitol Volemitol C7H16O7 212 ModelSEED 0 1 0 null 0 -261.86 1.18067 13:15.21;12:14.66;4:14.06;10:13.44;14:15.7;6:12.8 8:-3.49;6:-3.49;13:-2.9;14:-2.9;10:-3.36;12:-3.36 null null null OC[C@H]([C@H]([CH]([C@@H]([C@@H](CO)O)O)O)O)O OXQKEKGBFMQTML-KVTDHHQDSA-N 10017 InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4-,5-,6-/m1/s1 C08260 cpd05177 MNXM43148 Azelaic acid Azelaic acid C9H14O4 186 ModelSEED -2 1 0 null 0 -154.86 0.653466 12:4.98;3:4.15 null null null [O-]C(=O)CCCCCCCC(=O)[O-] BDJRBEYXGGNYIS-UHFFFAOYSA-L HMDB00784 132955;48131;2949;40912;78208 InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)/p-2 C08261 CPD0-1265 cpd05178 MNXM7454 Isovaleric acid Isovaleric acid C5H9O2 101 ModelSEED -1 1 0 null 0 -83.7 0.3016 6:5.01 null null null CC(CC(=O)[O-])C GWYFCOCPABKNJV-UHFFFAOYSA-M HMDB00718 28484;24930;43426;6069;48942 InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1 C08262 3mb ISOVALERATE cpd05179 MNXM16267 Trimethylalanine Trimethylalanine C6H13NO2 131 ModelSEED 0 1 0 null 0 -29.41 1.9685 9:4.24 null null null [O-]C(=O)CC[N+](C)(C)C ACZVSMNFVFBOTM-UHFFFAOYSA-N 28825;10344;22822 InChI=1S/C6H13NO2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3 C08263 CPD-6181 cpd05180 MNXM724869 Albizziin Albizziin C4H9N3O3 147 ModelSEED 0 1 0 null 0 -127.11 0.986639 5:15.08;6:2.03 4:8.5;5:-0.46 null null null NC(=O)NC[C@@H](C(=O)[O-])[NH3+] GZYFIMLSHBLMKF-REOHCLBHSA-N 6173 InChI=1S/C4H9N3O3/c5-2(3(8)9)1-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m0/s1 C08264 CPD-18251 cpd05181 MNXM10635 Alliin Alliin C6H11NO3S 177 ModelSEED 0 1 0 null 0 10000000 10000000 10:1.84 8:8.25;4:-7.01 null null null [O-]C(=O)[C@@H]([NH3+])CS(=O)CC=C XUHLIQGRKRUKPH-DYEAUMGKSA-N 132987;2596 InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11-/m0/s1 C08265 CPD-9269 cpd05182 MNXM59284 L-alpha-Amino-gamma-oxalylaminobutyric acid L-alpha-Amino-gamma-oxalylaminobutyric acid C6H9N2O5 189 ModelSEED -1 1 0 null 0 -193.87 0.770819 12:2.9;8:15.52;5:1.68 8:-4.42;4:9.09 null null null [NH3+][C@H](C(=O)[O-])CCNC(=O)C(=O)[O-] DSBZQNMJXKJWTO-VKHMYHEASA-M 6329 InChI=1S/C6H10N2O5/c7-3(5(10)11)1-2-8-4(9)6(12)13/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)/p-1/t3-/m0/s1 C08266 cpd05183 MNXM31784 Azetidyl-2-carboxylic acid Azetidyl-2-carboxylic acid C4H6NO2 100 ModelSEED -1 1 0 null 0 -65.72 0.765531 6:1.76 3:10.68 null null null [O-]C(=O)[C@@H]1CC[NH2+]1 IADUEWIQBXOCDZ-VKHMYHEASA-N 6198 InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1 C08267 cpd05184 MNXM59327 L-Baikiain L-Baikiain C6H8NO2 126 ModelSEED -1 1 0 null 0 -48.8 0.964071 7:1.96 3:9.42 null null null [O-]C(=O)[C@@H]1CC=CC[NH2+]1 YCQPUTODZKESPK-YFKPBYRVSA-N 6199 InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-2,5,7H,3-4H2,(H,8,9)/t5-/m0/s1 C08268 cpd05185 MNXM30262 Betonicine Betonicine C7H13NO3 159 ModelSEED 0 1 0 null 0 10000000 10000000 11:13.61;10:2.06 11:-3.42 null null null O[C@@H]1C[C@H]([N+](C1)(C)C)C(=O)[O-] MUNWAHDYFVYIKH-RITPCOANSA-N HMDB29412 85533;81 InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1 C08269 CPD-17183 cpd05186 MNXM6307 Canaline Canaline C4H10N2O3 134 ModelSEED 0 1 0 null 0 -102.19 0.617257 5:2.24 4:9.46;9:4.4 null null null [O-]C(=O)[C@@H]([NH3+])CCON FQPGMQABJNQLLF-VKHMYHEASA-N HMDB12251 41401 InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1 C08270 L-CANALINE cpd05187 MNXM47636 Coprine Coprine C8H14N2O4 202 ModelSEED 0 1 0 null 0 -126.8 1.84218 13:2.07;5:13.7;2:15.73 5:-3.33;2:-5.05;12:9.31 null null null [NH3+][C@H](C(=O)[O-])CCC(=O)NC1(O)CC1 OEEZRBUCLFMTLD-YFKPBYRVSA-N 3875 InChI=1S/C8H14N2O4/c9-5(7(12)13)1-2-6(11)10-8(14)3-4-8/h5,14H,1-4,9H2,(H,10,11)(H,12,13)/t5-/m0/s1 C08271 cpd05188 MNXM12033 Kinetin Kinetin C10H9N5O 215 ModelSEED 0 1 0 null 0 87.46 3.34581 5:18.7;7:9.86 6:4.01;8:-8.85;14:-3.56;4:-2.87;5:-6.23 null null null c1coc(c1)CNc1ncnc2c1[nH]cn2 QANMHLXAZMSUEX-UHFFFAOYSA-N HMDB12245 27407;10584;24987;43130 InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) C08272 CPD-4609 cpd05189 MNXM34569 2,5-Dihydrophenylalanine 2,5-Dihydrophenylalanine C9H13NO2 167 ModelSEED 0 1 0 null 0 -39.21 1.10886 11:2.59 9:9.47 null null null [O-]C(=O)[C@@H]([NH3+])CC1=CCC=CC1 FSZMHEMPLAVBQZ-QMMMGPOBSA-N 27940;19380;935 InChI=1S/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-2,5,8H,3-4,6,10H2,(H,11,12)/t8-/m0/s1 C08273 cpd05190 MNXM11409 djenk Djenkolate C7H14N2O4S2 254 ModelSEED 0 1 0 null 0 -146.14 1.59886 14:2.45;6:1.67 4:9.43;13:8.83 null null null [NH3+][C@H](C(=O)[O-])CSCSC[C@@H](C(=O)[O-])[NH3+] JMQMNWIBUCGUDO-WHFBIAKZSA-N 6211 InChI=1S/C7H14N2O4S2/c8-4(6(10)11)1-14-3-15-2-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 C08275 djenk CPD-3740 cpd05191 MNXM2782 3mtp 3-Methylthiopropionate C4H7O2S 119 ModelSEED -1 1 0 null 0 -74.74 0.776297 4:4.68 null null null CSCCC(=O)[O-] CAOMCZAIALVUPA-UHFFFAOYSA-M HMDB01527 1438;49016 InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)/p-1 C08276 3mtp;C08276;mtpp CPD-7672 cpd05192 MNXM9103 CPD-3623 sebacate C10H16O4 200 ModelSEED -2 1 0 null 0 -153.24 0.736648 13:5.32;3:4.72 null null null [O-]C(=O)CCCCCCCCC(=O)[O-] CXMXRPHRNRROMY-UHFFFAOYSA-L HMDB00792 132954;41865;41860;9071;76283 InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)/p-2 C08277 CPD-3623 cpd05193 MNXM12964 SUBERATE suberate C8H12O4 172 ModelSEED -2 1 0 null 0 -156.48 0.571666 11:4.9;3:4.15 null null null [O-]C(=O)CCCCCCC(=O)[O-] TYFQFVWCELRYAO-UHFFFAOYSA-L HMDB00893;HMDB00837 132953;76282;9300 InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)/p-2 C08278 subeac CPD0-1264 cpd05194 MNXM35276 Tiglic acid Tiglic acid C5H7O2 99 ModelSEED -1 1 0 null 0 -63.45 0.575539 5:4.97 null null null [O-]C(=O)/C(=C/C)/C UIERETOOQGIECD-ONEGZZNKSA-M HMDB01470 36432;9592 InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/p-1/b4-3+ C08279 CPD-7077 cpd05195 MNXM18610 Hypoglycine B Hypoglycine B C12H17N2O5 269 ModelSEED -1 1 0 null 0 -128.24 2.8085 7:15.58;10:3.44;18:1.81 7:-4.42;17:9.31 null null null O=C(N[C@H](C(=O)[O-])C[C@@H]1CC1=C)CC[C@@H](C(=O)[O-])[NH3+] UYDZYCPIQSRXKU-NPPUSCPJSA-M HMDB29428 136292;6332;136295 InChI=1S/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/p-1/t7?,8-,9-/m0/s1 C08280 CPD-9700 cpd05196 MNXM7102 Docosanoate Docosanoate C22H43O2 339 ModelSEED -1 1 0 null 0 -54.35 1.76288 17:4.95 null null null CCCCCCCCCCCCCCCCCCCCCC(=O)[O-] UKMSUNONTOPOIO-UHFFFAOYSA-M HMDB00944 23858;28941;25463;3003 InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)/p-1 C08281 DOCOSANOATE cpd05197 MNXM31804 Chaulmoogric acid Chaulmoogric acid C18H31O2 279 ModelSEED -1 1 0 null 0 -35.54 1.32532 19:4.95 null null null [O-]C(=O)CCCCCCCCCCCC[C@@H]1C=CCC1 XMVQWNRDPAAMJB-UHFFFAOYSA-M 27939;23088;3582;61389;61391 InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)/p-1 C08282 cpd05198 MNXM56645 Homostachydrine Homostachydrine C8H15NO2 157 ModelSEED 0 1 0 null 0 10000000 10000000 9:2.39 null null null [O-]C(=O)[CH]1CCCC[N+]1(C)C XULZWQRXYTVUTE-UHFFFAOYSA-N 5757 InChI=1S/C8H15NO2/c1-9(2)6-4-3-5-7(9)8(10)11/h7H,3-6H2,1-2H3 C08283 cpd05199 MNXM54312 gamma-Hydroxy-L-arginine gamma-Hydroxy-L-arginine C6H15N4O3 191 ModelSEED 1 1 0 null 0 -111.81 1.57798 9:2.2;5:14.95 7:8.75;13:11.81;5:-2.83;8:-1.14 null null null O[CH](C[C@@H](C(=O)[O-])[NH3+])CNC(=[NH2+])N OPCBKDJCJYBGTQ-BKLSDQPFSA-O 47815;10568;20388 InChI=1S/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/p+1/t3?,4-/m0/s1 C08284 cpd05200 MNXM9650 10,16-Dihydroxyhexadecanoic acid 10,16-Dihydroxyhexadecanoic acid C16H31O4 287 ModelSEED -1 1 0 null 0 -138.34 1.26892 19:4.95;5:18.48;17:16.84 5:-1.2;17:-2.07 null null null OCCCCCC[CH](CCCCCCCCC(=O)[O-])O VJZBXAQGWLMYMS-UHFFFAOYSA-M HMDB37798 692 InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)/p-1 C08285 1016-DIHYDROXYPALMITATE cpd05201 MNXM30111 (+)-gamma-Hydroxy-L-homoarginine (+)-gamma-Hydroxy-L-homoarginine C7H17N4O3 205 ModelSEED 1 1 0 null 0 -110.19 1.59014 9:2.29;5:15.2 11:-1.02;14:12.26;5:-2.72;7:9.08 null null null O[C@@H](C[C@@H](C(=O)[O-])[NH3+])CCNC(=[NH2+])N UFBPWFODSIJGPL-UHNVWZDZSA-O 27429;18449;58 InChI=1S/C7H16N4O3/c8-5(6(13)14)3-4(12)1-2-11-7(9)10/h4-5,12H,1-3,8H2,(H,13,14)(H4,9,10,11)/p+1/t4-,5+/m1/s1 C08286 cpd05202 MNXM171822 L-Hypoglycin L-Hypoglycin C7H11NO2 141 ModelSEED 0 1 0 null 0 -21.26 2.70186 9:2.52 8:9.51 null null null [O-]C(=O)[C@@H]([NH3+])C[C@@H]1CC1=C OOJZCXFXPZGUBJ-WDSKDSINSA-N 6248 InChI=1S/C7H11NO2/c1-4-2-5(4)3-6(8)7(9)10/h5-6H,1-3,8H2,(H,9,10)/t5-,6-/m0/s1 C08287 cpd05203 MNXM59442 L-Indospicine L-Indospicine C7H16N3O2 174 ModelSEED 1 1 0 null 0 -82.65 1.49371 8:2.53 12:12.88;6:9.53;11:-9.75 null null null [O-]C(=O)[C@H](CCCCC(=[NH2+])N)[NH3+] SILQDLDAWPQMEL-YFKPBYRVSA-O 6253 InChI=1S/C7H15N3O2/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H3,9,10)(H,11,12)/p+1/t5-/m0/s1 C08288 CPD0-1690 cpd05204 MNXM18779 Isowillardiine Isowillardiine C7H9N3O4 199 ModelSEED 0 1 0 null 0 -127.8 1.40429 8:10.79;13:1.78 11:8.48;8:-0.36;1:-7.78 null null null [NH3+][C@H](C(=O)[O-])Cn1c(=O)cc[nH]c1=O AZSWUZQIIMMKOZ-BYPYZUCNSA-N 6072 InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-5(11)1-2-9-7(10)14/h1-2,4H,3,8H2,(H,9,14)(H,12,13)/t4-/m0/s1 C08289 ISOWILLARDIINE cpd05205 MNXM12090 Lathyrine Lathyrine C7H10N4O2 182 ModelSEED 0 1 0 null 0 -33.9 1.57564 12:0.9 10:3.73;9:9.25;3:-4.31 null null null [O-]C(=O)[C@@H]([NH3+])Cc1ccnc(n1)N LIRGSTWGMWYHBN-YFKPBYRVSA-N 6259 InChI=1S/C7H10N4O2/c8-5(6(12)13)3-4-1-2-10-7(9)11-4/h1-2,5H,3,8H2,(H,12,13)(H2,9,10,11)/t5-/m0/s1 C08290 LATHYRINE cpd05206 MNXM36628 3-Methylamino-L-alanine 3-Methylamino-L-alanine C4H10N2O2 118 ModelSEED 0 1 0 null 0 -72.06 0.987361 6:1.96 4:6.61;5:9.86 null null null [O-]C(=O)[C@H](C[NH2+]C)N UJVHVMNGOZXSOZ-VKHMYHEASA-N 73169 InChI=1S/C4H10N2O2/c1-6-2-3(5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m0/s1 C08291 CPD-19642 cpd05207 MNXM40925 alpha-(Methylenecyclopropyl)glycine alpha-(Methylenecyclopropyl)glycine C6H9NO2 127 ModelSEED 0 1 0 null 0 -22.88 2.70044 8:2.41 6:9.52 null null null [O-]C(=O)[CH]([NH3+])[CH]1CC1=C MPIZVHPMGFWKMJ-WHFBIAKZSA-N 28449;10205;22367 InChI=1S/C6H9NO2/c1-3-2-4(3)5(7)6(8)9/h4-5H,1-2,7H2,(H,8,9)/t4-,5-/m0/s1 C08292 cpd05208 MNXM2429 Se-Methyl-L-selenocysteine Se-Methyl-L-selenocysteine C4H9NO2Se 182 ModelSEED 0 1 0 null 0 10000000 10000000 6:1.46 4:8.4 null null null null XDSSPSLGNGIIHP-VKHMYHEASA-N HMDB04113;HMDB31466 5357710 27812;22076;9067;53126;53128;53130;53132;58531;9068 InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 C05689 CPD-12024 cpd05209 MNXM65186 O-Oxalylhomoserine O-Oxalylhomoserine C6H7NO6 189 ModelSEED -2 1 0 null 0 -229.12 0.756057 12:2.34;7:3.11;11:16.03;2:15.15 11:-2.39;2:-5.78 null null null [NH3+][C@H](C(=O)[O-])CCOC(=O)C(=O)[O-] VKKDEHWBBKSWQQ-VKHMYHEASA-M 27876;21961;7688 InChI=1S/C6H9NO6/c7-3(4(8)9)1-2-13-6(12)5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)/p-1/t3-/m0/s1 C08294 cpd05210 MNXM725405 S-[(E)-Prop-1-enyl]-L-cysteine S-oxide S-[(E)-Prop-1-enyl]-L-cysteine S-oxide C6H11NO3S 177 ModelSEED 0 1 0 null 0 10000000 10000000 10:1.84 8:8.24;4:-3.26 null null null [O-]C(=O)[C@@H]([NH3+])CS(=O)/C=C/C OKYHUOHBRKWCQJ-FTJYXMLISA-N 28650;22027;8975 InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-,11?/m0/s1 C08295 CPD-9307 cpd05211 MNXM80517 Quisqualic acid Quisqualic acid C5H7N3O5 189 ModelSEED 0 1 0 null 0 -169.77 1.25352 5:6.14;12:1.46 11:8.3;1:-6.97;5:-6.53 null null null [O-]C(=O)[C@H](Cn1oc(nc1=O)[O-])[NH3+] KTMSAGBXTFEWCQ-REOHCLBHSA-M 8734 InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H2,7,9,10,11,12)/p-1/t2-/m0/s1 C08296 CPD-11771 cpd05212 MNXM1837 L-Selenocystathionine L-Selenocystathionine C7H14N2O4Se 269 ModelSEED 0 1 0 null 0 10000000 10000000 6:1.2;13:1.9 12:8.36;4:9.54 null null null null ZNWYDQPOUQRDLY-WHFBIAKZSA-N HMDB62527 5357703 27760;21384;6297;62226 InChI=1S/C7H14N2O4Se/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 C05699 selcyst CPD-13717 cpd05213 MNXM87844 Tricholomic acid Tricholomic acid C5H8N2O4 160 ModelSEED 0 1 0 null 0 -151.07 1.21853 5:7.49;10:1.69 5:-0.54;2:-5.99;8:8.93 null null null O=C1NO[C@@H](C1)[C@@H](C(=O)[O-])[NH3+] NTHMUJMQOXQYBR-OKKQSCSOSA-N HMDB30412 9690 InChI=1S/C5H8N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h2,4H,1,6H2,(H,7,8)(H,9,10)/t2-,4-/m0/s1 C08298 cpd05214 MNXM10835 Bufotenin Bufotenin C12H17N2O 205 ModelSEED 1 1 0 null 0 29.61 1.95735 12:9.23;5:18.22 13:9.91;3:0.6;12:-5.51 null null null Oc1ccc2c(c1)c(CC[NH+](C)C)c[nH]2 VTTONGPRPXSUTJ-UHFFFAOYSA-O HMDB41842 159363 3210 InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3/p+1 C08299 BUFOTENINE cpd05215 MNXM5856 Cathine Cathine C9H14NO 152 ModelSEED 1 1 0 null 0 -9.64 0.872856 6:13.91 6:-3.28;10:9.37 null null null O[C@H]([C@@H]([NH3+])C)c1ccccc1 DLNKOYKMWOXYQA-IONNQARKSA-O 4109 InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/p+1/t7-,9+/m0/s1 C08300 CPD-9953 cpd05216 MNXM3559 Cathinone Cathinone C9H12NO 150 ModelSEED 1 1 0 null 0 -3.17 0.875086 5:18.65 10:7.55;6:-8.07 null null null C[C@@H](C(=O)c1ccccc1)[NH3+] PUAQLLVFLMYYJJ-ZETCQYMHSA-O 4110 InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/p+1/t7-/m0/s1 C08301 CPD-9950 cpd05217 MNXM724993 N,N-Dimethyltryptamine N,N-Dimethyltryptamine C12H17N2 189 ModelSEED 1 1 0 null 0 69.09 1.96431 7:17.16 12:9.55;2:-4.31 null null null C[NH+](CCc1c[nH]c2c1cccc2)C DMULVCHRPCFFGV-UHFFFAOYSA-O HMDB05973 28969;21456;7078 InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3/p+1 C08302 cpd05218 MNXM54226 Galegine Galegine C6H14N3 128 ModelSEED 1 1 0 null 0 28.46 1.69659 9:12.44;6:-1.47 null null null CC(=CCNC(=[NH2+])N)C UVMLHMAIUVSYOL-UHFFFAOYSA-O 5265 InChI=1S/C6H13N3/c1-5(2)3-4-9-6(7)8/h3H,4H2,1-2H3,(H4,7,8,9)/p+1 C08303 cpd05219 MNXM18271 Gramine Gramine C11H15N2 175 ModelSEED 1 1 0 null 0 67.47 1.95842 5:15.97 3:-8.93;11:9.27 null null null C[NH+](Cc1c[nH]c2c1cccc2)C OCDGBSUVYYVKQZ-UHFFFAOYSA-O HMDB35762 136516;28948;24428;5531 InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3/p+1 C08304 CPD-8915 cpd05220 MNXM55809 Gyromitrin Gyromitrin C4H8N2O 100 ModelSEED 0 1 0 null 0 1.3 3.39695 7:19.98 2:2.58;1:-8.14 null null null C/C=N/N(C=O)C IMAGWKUTFZRWSB-HWKANZROSA-N HMDB33952 5583 InChI=1S/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3/b5-3+ C08305 CPD-17680 cpd05221 MNXM56491 Hexylamine Hexylamine C6H16N 102 ModelSEED 1 1 0 null 0 -1.8 0.492969 7:10.21 null null null CCCCCC[NH3+] BMVXCPBXGZKUPN-UHFFFAOYSA-O HMDB32323 5712 InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3/p+1 C08306 CPD-10098 cpd05222 MNXM18540 Hordatine A Hordatine A C28H40N8O4 552 ModelSEED 2 1 0 null 0 -20.45 4.27935 11:15.2;27:9.47 35:11.8;11:-0.08;27:-5.96;40:12.43;37:-1.15;30:-0.63 null null null O=C(/C=C/c1ccc2c(c1)[C@H](C(=O)NCCCCNC(=[NH2+])N)[C@H](O2)c1ccc(cc1)O)NCCCCNC(=[NH2+])N KVYNYRIOAYQBFK-AIIPJEMGSA-P HMDB30461 5762 InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/p+2/b12-6+/t24-,25+/m0/s1 C08307 CPD-12232 cpd05223 MNXM56660 Hordatine B Hordatine B C29H42N8O5 582 ModelSEED 2 1 0 null 0 -45.28 4.34912 11:15.11;29:9.47 37:11.8;42:12.42;32:-0.64;29:-5.96;11:-0.09;39:-1.15 null null null COc1cc(/C=C/C(=O)NCCCCNC(=[NH2+])N)cc2c1O[C@@H]([C@H]2C(=O)NCCCCNC(=[NH2+])N)c1ccc(cc1)O LRLXAXGCQUOKIO-LHYVIZPNSA-P HMDB30459 5763 InChI=1S/C29H40N8O5/c1-41-22-17-18(6-11-23(39)34-12-2-4-14-36-28(30)31)16-21-24(27(40)35-13-3-5-15-37-29(32)33)25(42-26(21)22)19-7-9-20(38)10-8-19/h6-11,16-17,24-25,38H,2-5,12-15H2,1H3,(H,34,39)(H,35,40)(H4,30,31,36)(H4,32,33,37)/p+2/b11-6+/t24-,25+/m0/s1 C08308 cpd05224 MNXM38186 5-Methoxy-N,N-dimethyltryptamine 5-Methoxy-N,N-dimethyltryptamine C13H19N2O 219 ModelSEED 1 1 0 null 0 44.26 2.01028 5:17.44 3:0.6;13:9.58 null null null COc1ccc2c(c1)c(c[nH]2)CC[NH+](C)C ZSTKHSQDNIGFLM-UHFFFAOYSA-O HMDB02004 2086 InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3/p+1 C08309 cpd05225 MNXM63876 N-Methylmescaline N-Methylmescaline C12H20NO3 226 ModelSEED 1 1 0 null 0 -37.35 2.04384 15:10.03;6:-8.4;10:-7.2;4:-6.39 null null null C[NH2+]CCc1cc(OC)c(c(c1)OC)OC OTXANOLOOUNVSR-UHFFFAOYSA-O 7319 InChI=1S/C12H19NO3/c1-13-6-5-9-7-10(14-2)12(16-4)11(8-9)15-3/h7-8,13H,5-6H2,1-4H3/p+1 C08310 cpd05226 MNXM62670 Muscimol Muscimol C4H7N2O2 115 ModelSEED 1 1 0 null 0 -46.54 1.22577 6:5.86 7:8.97;3:-8.57;6:-1.54 null null null [n-]1oc(cc1=O)C[NH3+] ZJQHPWUVQPJPQT-UHFFFAOYSA-N 7035 InChI=1S/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7) C08311 cpd05227 MNXM7717 Psilocin Psilocin C12H17N2O 205 ModelSEED 1 1 0 null 0 29.61 1.95735 5:18.07;10:8.97 3:-8.85;10:-5.64;13:9.78 null null null C[NH+](CCc1c[nH]c2c1c(O)ccc2)C SPCIYGNTAMCTRO-UHFFFAOYSA-O HMDB42000 8613 InChI=1S/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3/p+1 C08312 cpd05228 MNXM5299 Skatole Skatole C9H9N 131 ModelSEED 0 1 0 null 0 54 1.55664 6:17.48 3:-2.93 null null null Cc1c[nH]c2c1cccc2 ZFRKQXVRDFCRJG-UHFFFAOYSA-N HMDB00466 213162 9171 InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3 C08313 SKATOLE cpd05229 MNXM147888 9,10-Dihydroxystearic acid 9,10-Dihydroxystearic acid C18H35O4 315 ModelSEED -1 1 0 null 0 -136.91 1.30087 6:15.38;21:4.62;4:14.04 6:-3.09;4:-3.09 null null null CCCCCCCC[C@H]([C@@H](CCCCCCCC(=O)[O-])O)O VACHUYIREGFMSP-UHFFFAOYSA-M 28724;20815;2329;85197;20816 InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/p-1 C08314;C19622 cpd05230 MNXM15909 alpha-Eleostearic acid alpha-Eleostearic acid C18H29O2 277 ModelSEED -1 1 0 null 0 -3.39 1.89885 15:4.99 null null null CCCC/C=C/C=C/C=C\CCCCCCCC(=O)[O-] CUXYLFPMQMFGPL-WPOADVJFSA-M 10275 InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/p-1/b6-5+,8-7+,10-9- C08315 CPD-8231 cpd05231 MNXM11520 Erucic acid Erucic acid C22H41O2 337 ModelSEED -1 1 0 null 0 -31.99 1.66016 17:4.95 null null null CCCCCCCC/C=C\CCCCCCCCCCCC(=O)[O-] DPUOLQHDNGRHBS-KTKRTIGZSA-M HMDB02068 28792;23275;4836;32393 InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/p-1/b10-9- C08316 doco13ac CPD-14292 cpd05232 MNXM2457 12-Hydroxydodecanoic acid 12-Hydroxydodecanoic acid C12H23O3 215 ModelSEED -1 1 0 null 0 -106.78 0.980289 9:4.95;15:16.84 15:-1.99 null null null OCCCCCCCCCCCC(=O)[O-] ZDHCZVWCTKTBRY-UHFFFAOYSA-M HMDB02059 42373 36204;39567;10616;39557 InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)/p-1 C08317 CPD-12282 cpd05233 MNXM724885 Laetisaric acid Laetisaric acid C18H31O3 295 ModelSEED -1 1 0 null 0 -54.15 1.39042 5:17.77;16:4.74 5:-1.59 null null null CCCCC/C=C\C/C=C\[C@@H](CCCCCCC(=O)[O-])O UKRXAPMQXXXXTD-QMEIEYGNSA-M 28932;20810;6361 InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h6-7,11,14,17,19H,2-5,8-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b7-6-,14-11-/t17-/m0/s1 C08318 cpd05234 MNXM41469 alpha-Licanic acid alpha-Licanic acid C18H27O3 291 ModelSEED -1 1 0 null 0 -33.41 1.86857 10:4.57 4:-7.36 null null null CCCC/C=C/C=C/C=C\CCCCC(=O)CCC(=O)[O-] DTRGDWOPRCXRET-WPOADVJFSA-M 28771;10297;22461 InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h5-10H,2-4,11-16H2,1H3,(H,20,21)/p-1/b6-5+,8-7+,10-9- C08319 cpd05235 MNXM3297 ttc tetracosanoate C24H47O2 367 ModelSEED -1 1 0 null 0 -51.11 1.93785 17:4.95 null null null CCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] QZZGJDVWLFXDLK-UHFFFAOYSA-M HMDB02003 28866;25467;26892;6458;31014 InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)/p-1 C08320 TETRACOSANOATE cpd05236 MNXM61043 Malvalic acid Malvalic acid C18H31O2 279 ModelSEED -1 1 0 null 0 -24.71 2.08465 18:4.75 null null null CCCCCCCCC1=C(C1)CCCCCCC(=O)[O-] HPSSZFFAYWBIPY-UHFFFAOYSA-M 6673 InChI=1S/C18H32O2/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(19)20/h2-15H2,1H3,(H,19,20)/p-1 C08321 cpd05237 MNXM62836 Myristoleic acid Myristoleic acid C14H25O2 225 ModelSEED -1 1 0 null 0 -44.95 1.01456 13:4.99 null null null CCCC/C=C\CCCCCCCC(=O)[O-] YWWVWXASSLXJHU-WAYWQWQTSA-M HMDB02000 27781;25454;7058;32370 InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/p-1/b6-5- C08322 cpd05238 MNXM6358 Nervonic acid Nervonic acid C24H45O2 365 ModelSEED -1 1 0 null 0 -28.75 1.82811 17:4.95 null null null CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)[O-] GWHCXVQVJPWHRF-KTKRTIGZSA-M HMDB02368 32392;44247;44244;7526 InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/p-1/b10-9- C08323 CPD-14268 cpd05239 MNXM39972 Acalyphin Acalyphin C14H20N2O9 360 ModelSEED 0 1 0 null 0 -254.16 5.37282 24:13.55;25:15.2;10:11.8;20:12.71;23:14.6 14:-4.02;20:-3.74;10:-4.17;23:-3.51;24:-3.49;25:-2.9 null null null OC[C@H]1O[C@@H](O[C@]2(C#N)C(=CC(=O)N([C@H]2O)C)OC)[C@@H]([C@H]([C@@H]1O)O)O QZRKNNXRNBTODR-JKTRLFLGSA-N 2372 InChI=1S/C14H20N2O9/c1-16-8(18)3-7(23-2)14(5-15,13(16)22)25-12-11(21)10(20)9(19)6(4-17)24-12/h3,6,9-13,17,19-22H,4H2,1-2H3/t6-,9-,10+,11-,12+,13+,14-/m1/s1 C08324 cpd05240 MNXM4201 Amygdalin Amygdalin C20H27NO11 457 ModelSEED 0 1 0 null 0 -312.28 5.85133 8:12.35;31:13.73;14:13.32;30:14.62;27:12.85;6:14.22 27:-3.74;30:-3.51;13:-3.51;31:-3.49;14:-3.49;32:-2.9 null null null null XUCIJNAGGSZNQT-JHSLDZJXSA-N HMDB35030 17019;10997;18681;336;27613;22537;2690 InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1 C08325 CPD-1125 cpd05241 MNXM42187 Anthemis glycoside A Anthemis glycoside A C39H49NO21 867 ModelSEED 0 1 0 null 0 -575.25 7.77145 60:14.06;29:13.71;26:13.23;8:12.55;57:12.88;47:12.14 57:-3.74;26:-3.74;50:-3.51;60:-3.51;13:-3.51;29:-3.52 null null null N#C[C@H](c1ccccc1)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)OC(=O)/C=C/c2ccc(cc2)O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O GVPIOFYEBVTHHT-WAUBIPOJSA-N 2747 InChI=1S/C39H49NO21/c40-12-21(18-4-2-1-3-5-18)59-39-35(52)31(48)28(45)24(61-39)16-56-37-33(50)29(46)22(14-54-37)58-25(42)11-8-17-6-9-19(10-7-17)57-38-34(51)30(47)27(44)23(60-38)15-55-36-32(49)26(43)20(41)13-53-36/h1-11,20-24,26-39,41,43-52H,13-16H2/b11-8+/t20-,21-,22-,23-,24-,26+,27-,28-,29+,30+,31+,32-,33-,34-,35-,36+,37+,38-,39-/m1/s1 C08326 cpd05242 MNXM42188 Anthemis glycoside B Anthemis glycoside B C34H41NO17 735 ModelSEED 0 1 0 null 0 -454.99 6.83702 51:13.37;29:14.23;15:13.76;26:13;47:12.2;8:12.64 26:-3.74;50:-3.51;13:-3.51;51:-3.49;15:-3.49;29:-3.52 null null null OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)OC[C@H]2O[C@@H](O[C@@H](c3ccccc3)C#N)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O HIRMPNNQGZEXOM-ZXSTXTMUSA-N 2748 InChI=1S/C34H41NO17/c35-12-19(17-4-2-1-3-5-17)50-34-31(45)28(42)25(39)22(52-34)15-47-32-29(43)26(40)21(14-46-32)49-23(37)11-8-16-6-9-18(10-7-16)48-33-30(44)27(41)24(38)20(13-36)51-33/h1-11,19-22,24-34,36,38-45H,13-15H2/b11-8+/t19-,20-,21-,22-,24-,25-,26+,27+,28+,29-,30-,31-,32+,33-,34-/m1/s1 C08327 cpd05243 MNXM45656 Cardiospermin Cardiospermin C11H17NO7 275 ModelSEED 0 1 0 null 0 -202.71 5.20271 11:14.47;19:15.42;14:13.52;7:12.65;15:14.94 7:-3.74;11:-3.51;2:-3.98;14:-3.49;19:-2.79;15:-2.9 null null null OCC(=C)[C@H](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C#N MQTLCYHUTVTHFO-MPVQUNCYSA-N 3413 InChI=1S/C11H17NO7/c1-5(3-13)6(2-12)18-11-10(17)9(16)8(15)7(4-14)19-11/h6-11,13-17H,1,3-4H2/t6-,7-,8-,9+,10-,11-/m1/s1 C08328 cpd05244 MNXM48948 Deidaclin Deidaclin C12H17NO6 271 ModelSEED 0 1 0 null 0 -160.03 5.23355 19:15.2;14:12.65;17:14.6;18:13.54 2:-6.08;14:-3.74;17:-3.51;18:-3.49;19:-2.9;10:-3.99 null null null OC[C@H]1O[C@@H](O[C@@]2(C#N)C=CCC2)[C@@H]([C@H]([C@@H]1O)O)O HBCFZAXOSTUEHA-ZSOJELSESA-N 4373 InChI=1S/C12H17NO6/c13-6-12(3-1-2-4-12)19-11-10(17)9(16)8(15)7(5-14)18-11/h1,3,7-11,14-17H,2,4-5H2/t7-,8-,9+,10-,11+,12+/m1/s1 C08329 cpd05245 MNXM66209 p-Glucosyloxymandelonitrile p-Glucosyloxymandelonitrile C14H17NO7 311 ModelSEED 0 1 0 null 0 -193.28 5.24471 19:19.51;21:11.82;17:15.2;8:12.71;13:14.6;16:13.54 21:-4.16;8:-3.74;13:-3.51;16:-3.49;3:-4.11;17:-2.9 null null null OC[C@H]1O[C@@H](Oc2ccc(cc2)[CH](C#N)O)[C@@H]([C@H]([C@@H]1O)O)O RSMOYVJMDHSTEV-MXNNCRBYSA-N 10626 InChI=1S/C14H17NO7/c15-5-9(17)7-1-3-8(4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9?,10-,11-,12+,13-,14-/m1/s1 C08330 cpd05246 MNXM55802 Gynocardin Gynocardin C12H17NO8 303 ModelSEED 0 1 0 null 0 -239.71 5.34633 16:12.91;19:14.81;20:13.56;8:12.36;13:14.35;21:15.3 16:-3.74;19:-3.51;8:-3.8;20:-3.49;13:-3.29;21:-2.9 null null null OC[C@H]1O[C@@H](O[C@@]2(C#N)C=C[C@@H]([C@H]2O)O)[C@@H]([C@H]([C@@H]1O)O)O HASDUOHKNMHNJA-GDLVSTOPSA-N HMDB29913 5578 InChI=1S/C12H17NO8/c13-4-12(2-1-5(15)10(12)19)21-11-9(18)8(17)7(16)6(3-14)20-11/h1-2,5-11,14-19H,3H2/t5-,6+,7+,8-,9+,10+,11-,12+/m0/s1 C08331 cpd05247 MNXM56249 Heterodendrin Heterodendrin C11H19NO6 261 ModelSEED 0 1 0 null 0 -187.62 5.17372 15:15.2;7:12.65;11:14.6;14:13.54 7:-3.74;11:-3.51;14:-3.49;2:-3.94;15:-2.9;4:-5.92 null null null OC[C@H]1O[C@@H](O[C@@H](C(C)C)C#N)[C@@H]([C@H]([C@@H]1O)O)O CQWWASNOGSDPRL-MPVQUNCYSA-N 5687 InChI=1S/C11H19NO6/c1-5(2)6(3-12)17-11-10(16)9(15)8(14)7(4-13)18-11/h5-11,13-16H,4H2,1-2H3/t6-,7-,8-,9+,10-,11-/m1/s1 C08332 cpd05248 MNXM60199 Linustatin Linustatin C16H27NO11 409 ModelSEED 0 1 0 null 0 -349.14 5.80939 8:13.34;22:12.35;27:13.8;12:14.91;13:12.86;26:14.48 22:-3.74;26:-3.51;12:-3.51;8:-3.49;27:-3.49;28:-2.9 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(C#N)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O FERSMFQBWVBKQK-CXTTVELOSA-N 6483 InChI=1S/C16H27NO11/c1-16(2,5-17)28-15-13(24)11(22)9(20)7(27-15)4-25-14-12(23)10(21)8(19)6(3-18)26-14/h6-15,18-24H,3-4H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15+/m1/s1 C08333 CPD-14594 cpd05249 MNXM12137 Lotaustralin Lotaustralin C11H19NO6 261 ModelSEED 0 1 0 null 0 -189.04 5.17549 16:15.2;7:12.65;11:14.6;15:13.54 4:-5.98;7:-3.74;2:-3.96;11:-3.51;15:-3.49;16:-2.9 null null null OC[C@H]1O[C@@H](OC(C#N)(CC)C)[C@@H]([C@H]([C@@H]1O)O)O WEWBWVMTOYUPHH-QHAQEBJBSA-N HMDB33865 6542 InChI=1S/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3/t6-,7-,8+,9-,10+,11-/m1/s1 C08334 CPD-10277 cpd05250 MNXM60449 Lucumin Lucumin C19H25NO10 427 ModelSEED 0 1 0 null 0 -274.06 5.76048 29:14.82;6:14.34;8:12.88;14:13.39;30:13.83;26:12.37 8:-3.74;26:-3.74;13:-3.51;29:-3.51;14:-3.49;30:-3.37 null null null N#C[C@@H](c1ccccc1)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O YYYCJNDALLBNEG-DZMQVIFMSA-N 6559 InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11+,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1 C08335 cpd05251 MNXM64385 Neolinustatin Neolinustatin C17H29NO11 423 ModelSEED 0 1 0 null 0 -347.52 5.8127 16:13.34;24:12.35;28:13.8;11:14.91;7:12.86;27:14.48 24:-3.74;27:-3.51;11:-3.51;28:-3.49;16:-3.49;29:-2.9 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(C#N)(CC)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O WOSYVGNDRYBQCQ-BARGLTKPSA-N HMDB38482 7506 InChI=1S/C17H29NO11/c1-3-17(2,6-18)29-16-14(25)12(23)10(21)8(28-16)5-26-15-13(24)11(22)9(20)7(4-19)27-15/h7-16,19-25H,3-5H2,1-2H3/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-/m1/s1 C08336 CPD-14596 cpd05252 MNXM78077 Proacaciberin Proacaciberin C16H25NO10 391 ModelSEED 0 1 0 null 0 -286.74 5.7311 11:15.28;14:13.42;26:14.71;27:13.92;7:12.89;23:12.37 23:-3.74;21:-3.61;11:-3.51;26:-3.51;14:-3.49;27:-3.37 null null null N#C[C@H](C(=C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O BHUCUDQLYLLDIA-ZHFVSHRQSA-N 8422 InChI=1S/C16H25NO10/c1-6(2)8(3-17)26-16-14(23)12(21)11(20)9(27-16)5-25-15-13(22)10(19)7(18)4-24-15/h7-16,18-23H,1,4-5H2,2H3/t7-,8+,9+,10-,11+,12-,13+,14+,15-,16+/m0/s1 C08337 cpd05253 MNXM78078 Proacacipetalin Proacacipetalin C11H17NO6 259 ModelSEED 0 1 0 null 0 -166.48 5.18788 15:15.2;7:12.65;11:14.6;14:13.54 4:-6.02;7:-3.74;11:-3.51;14:-3.49;15:-2.9;2:-3.97 null null null OC[C@H]1O[C@@H](O[C@@H](C(=C)C)C#N)[C@@H]([C@H]([C@@H]1O)O)O KVHIMSJVFJPBKJ-MPVQUNCYSA-N 8423 InChI=1S/C11H17NO6/c1-5(2)6(3-12)17-11-10(16)9(15)8(14)7(4-13)18-11/h6-11,13-16H,1,4H2,2H3/t6-,7-,8-,9+,10-,11-/m1/s1 C08338 cpd05254 MNXM78330 Proteacin Proteacin C20H27NO12 473 ModelSEED 0 1 0 null 0 -351.76 5.88121 5:14.17;8:12.84;32:13.71;31:14.59;17:13.3;28:12.34 8:-3.74;13:-3.51;31:-3.51;32:-3.49;17:-3.49;33:-2.9 null null null OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@H](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C#N)[C@@H]([C@H]([C@@H]1O)O)O RJPLGQRRNXUSQI-UUGBRMIUSA-N 8525 InChI=1S/C20H27NO12/c21-5-10(31-20-18(29)16(27)14(25)12(7-23)33-20)8-1-3-9(4-2-8)30-19-17(28)15(26)13(24)11(6-22)32-19/h1-4,10-20,22-29H,6-7H2/t10-,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1 C08339 cpd05255 MNXM81539 Sarmentosin Sarmentosin C11H17NO7 275 ModelSEED 0 1 0 null 0 -200.24 5.20044 14:15.27;19:14.28;11:14.76;13:13.5;7:12.65 7:-3.74;11:-3.51;4:-3.72;13:-3.49;19:-3.03;14:-2.9 null null null OC[C@H]1O[C@@H](OC/C=C(\C#N)/CO)[C@@H]([C@H]([C@@H]1O)O)O FWAYDNJCBHNWQD-JBWLPIRVSA-N HMDB30697 9033 InChI=1S/C11H17NO7/c12-3-6(4-13)1-2-18-11-10(17)9(16)8(15)7(5-14)19-11/h1,7-11,13-17H,2,4-5H2/b6-1+/t7-,8-,9+,10-,11-/m1/s1 C08340 cpd05256 MNXM81540 Sarmentosin epoxide Sarmentosin epoxide C11H17NO8 291 ModelSEED 0 1 0 null 0 -238.93 5.69164 20:15.21;8:13.92;19:13.37;18:14.64;15:12.62 15:-3.74;8:-3.33;18:-3.51;3:-3.51;19:-3.49;20:-2.9 null null null OC[C@H]1O[C@@H](OC[CH]2OC2(CO)C#N)[C@@H]([C@H]([C@@H]1O)O)O MGWCXJDKHMCXRL-YMGPVYFXSA-N 9034 InChI=1S/C11H17NO8/c12-3-11(4-14)6(20-11)2-18-10-9(17)8(16)7(15)5(1-13)19-10/h5-10,13-17H,1-2,4H2/t5-,6?,7-,8+,9-,10-,11?/m1/s1 C08341 cpd05257 MNXM95954 Triglochinin Triglochinin C14H15NO10 357 ModelSEED -2 1 0 null 0 -304.43 5.27133 17:13.53;24:3.89;22:3.22;8:12.65;18:15.19;13:14.6 8:-3.74;13:-3.51;2:-8.25;17:-3.49;3:-4.11;18:-2.9 null null null OC[C@H]1O[C@@H](O/C(=C(\CC(=O)[O-])/C=C\C(=O)[O-])/C#N)[C@@H]([C@H]([C@@H]1O)O)O LABCALMTQNDOAI-PKNBYVPASA-L HMDB30934 9717 InChI=1S/C14H17NO10/c15-4-7(6(3-10(19)20)1-2-9(17)18)24-14-13(23)12(22)11(21)8(5-16)25-14/h1-2,8,11-14,16,21-23H,3,5H2,(H,17,18)(H,19,20)/p-2/b2-1-,7-6-/t8-,11-,12+,13-,14-/m1/s1 C08342 CPD-14589 cpd05258 MNXM89032 Volkenin Volkenin C12H17NO7 287 ModelSEED 0 1 0 null 0 -199.87 5.27855 20:15.34;19:13.52;18:14.41;15:12.65;12:14.86 15:-3.74;18:-3.51;19:-3.49;20:-2.9;10:-3.99;12:-2.89 null null null OC[C@H]1O[C@@H](O[C@@]2(C#N)C=C[C@@H](C2)O)[C@@H]([C@H]([C@@H]1O)O)O JRCWYCAEAZEYNW-WTMYBKBASA-N 10018 InChI=1S/C12H17NO7/c13-5-12(2-1-6(15)3-12)20-11-10(18)9(17)8(16)7(4-14)19-11/h1-2,6-11,14-18H,3-4H2/t6-,7+,8+,9-,10+,11-,12-/m0/s1 C08344 cpd05259 MNXM89355 Zierin Zierin C14H17NO7 311 ModelSEED 0 1 0 null 0 -193.28 5.24471 22:9.32;17:13.53;5:15.52;13:14.52;8:12.65;18:15.01 8:-3.74;13:-3.51;3:-3.98;17:-3.49;22:-5.97;18:-2.9 null null null OC[C@H]1O[C@@H](O[C@@H](c2cccc(c2)O)C#N)[C@@H]([C@H]([C@@H]1O)O)O KCVXNPDAHDGXFD-YOVYLDAJSA-N 10111 InChI=1S/C14H17NO7/c15-5-9(7-2-1-3-8(17)4-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1 C08345 cpd05260 MNXM43801 beta-D-Apiose beta-D-Apiose C5H10O5 150 ModelSEED 0 1 0 null 0 -180.95 1.22448 5:12.77;7:14.11;9:15.3;10:11.58 7:-3.84;10:-4.26;8:-3.91;5:-3.78;9:-3.08 null null null OC[C@@]1(O)CO[C@H]([C@@H]1O)O ASNHGEVAWNWCRQ-VPENINKCSA-N 27672;10367;22761 InChI=1S/C5H10O5/c6-1-5(9)2-10-4(8)3(5)7/h3-4,6-9H,1-2H2/t3-,4+,5+/m0/s1 C08346 CPD-13046 cpd05261 MNXM2474 2-Deoxy-alpha-D-ribopyranose 2-Deoxy-alpha-D-ribopyranose C5H10O4 134 ModelSEED 0 1 0 null 0 -140.22 1.27296 4:15.13;6:13.68;9:12.51 6:-3.34;4:-3.15;8:-3.81;9:-3.87 null null null O[C@H]1OC[C@H]([C@H](C1)O)O ASJSAQIRZKANQN-CRCLSJGQSA-N 27806;1086;19563;28816;19556;4432 InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1 C08347 cpd05262 MNXM114564 cbs_338 galacturonate C6H9O7 193 ModelSEED -1 1 0 null 0 -261.5 1.49878 8:3.21;6:13.07;12:11.62;11:15.09;13:13.97 13:-3.73;12:-4.27;6:-3.54;3:-4.37;11:-3.52 null null null O[C@@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@H]1O)O)O AEMOLEFTQBMNLQ-DTEWXJGMSA-M HMDB03402 24175;33830;24176;42929;5261;47954;85312 InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6+/m0/s1 C08348 CPD-12524 cpd05263 MNXM44021 beta-D-Glucosamine beta-D-Glucosamine C6H14NO5 180 ModelSEED 1 1 0 null 0 -183.03 1.51001 8:15.06;6:13.27;10:14.43;11:11.95 3:-5.81;11:-4.12;6:-3.49;8:-2.9;10:-3.38;12:8.23 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)[NH3+] MSWZFWKMSRAUBD-QZABAPFNSA-O HMDB30091 28393;10396;22794;42813 InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4-,5-,6-/m1/s1 C08349 CPD-12539 cpd05264 MNXM146121 beta-D-Glucuronic acid beta-D-Glucuronic acid C6H9O7 193 ModelSEED -1 1 0 null 0 -261.5 1.49878 8:3.21;6:13.07;12:11.62;11:15.09;13:13.97 13:-3.73;12:-4.27;6:-3.54;3:-4.37;11:-3.52 null null null O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O AEMOLEFTQBMNLQ-QIUUJYRFSA-M HMDB10314 28860;10395;21016;40973;85313 InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4-,6+/m0/s1 C08350 CPD-12521 cpd05265 MNXM491958 Hamamelose Hamamelose C6H12O6 180 ModelSEED 0 1 0 null 0 -217.61 1.3695 9:11.28;10:15.44;7:14.73;5:12.65;12:13.66 7:-3.62;8:-3.91;12:-3.37;9:-4.38;10:-3.1;5:-4.1 null null null OC[C@]1(O)[C@H](O)OC[C@H]([C@H]1O)O LPZIZDWZKIXVRZ-KVTDHHQDSA-N 28994;10405;22805 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m1/s1 C08351 cpd05266 MNXM41257 Quinovose Quinovose C6H12O5 164 ModelSEED 0 1 0 null 0 -182.05 1.49863 11:11.61;4:15.08;8:13.94;6:13.05 6:-3.47;8:-3.73;4:-3.51;11:-4.26;9:-4 null null null O[C@@H]1[C@@H](C)O[C@@H]([C@@H]([C@H]1O)O)O SHZGCJCMOBCMKK-DVKNGEFBSA-N 33980;42606;10267;42604 InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5-,6+/m1/s1 C08352 CPD-10543 cpd05267 MNXM3224 cll_346 Ribose C5H10O5 150 ModelSEED 0 1 0 null 0 -180.06 1.36935 8:14.07;10:11.62;4:15.14;6:13.13 6:-3.73;4:-3.51;10:-4.26;8:-3.37;9:-3.9 null null null O[C@@H]1CO[C@H]([C@@H]([C@@H]1O)O)O SRBFZHDQGSBBOR-TXICZTDVSA-N HMDB12194 27476;10410;22812;45396;33942;26564;45506;22410;45501;47014 InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5-/m1/s1 C08353 CPD-10330;CPD-15818;CPD0-1110 cpd05268 MNXM491300 alpha-D-Ribulose alpha-D-Ribulose C5H10O5 150 ModelSEED 0 1 0 null 0 -180.95 1.22448 7:13.19;10:14.34;9:14.95;5:10.76 9:-3.34;7:-3.84;3:-4.05;10:-3.39;5:-4.65 null null null OC[C@]1(O)OC[C@H]([C@H]1O)O LQXVFWRQNMEDEE-WDCZJNDASA-N 28552;10271;22414 InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4-,5+/m1/s1 C08354 cpd05269 MNXM491966 beta-D-Sedoheptulose beta-D-Sedoheptulose C7H14O7 210 ModelSEED 0 1 0 null 0 -255.83 1.52934 8:12.91;13:13.69;5:10.75;14:15.35;9:14.4;12:14.86 2:-4.24;9:-3.34;13:-3.49;14:-2.9;8:-3.85;12:-3.52 null null null OC[C@H]1O[C@](O)(CO)[C@H]([C@@H]([C@@H]1O)O)O HAIWUXASLYEWLM-BNWJMWRWSA-N 27520;10411;22813 InChI=1S/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5-,6+,7-/m1/s1 C08355 CPD-19338 cpd05270 MNXM588 alpha-L-Sorbopyranose alpha-L-Sorbopyranose C6H12O6 180 ModelSEED 0 1 0 null 0 -217.61 1.3695 5:10.76;11:15.24;9:14.6;12:13.86;7:12.99 9:-3.34;3:-4.05;11:-3.51;12:-3.37;5:-4.65;7:-3.85 null null null OC[C@@]1(O)OC[C@@H]([C@H]([C@@H]1O)O)O LKDRXBCSQODPBY-AMVSKUEXSA-N HMDB01266 10295;17266;21395;48649;48644;6306 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1 C00247;C08356 srb__L CPD-15986;CPD-9569 cpd05271 MNXM3140 Estradiol-17beta 3-sulfate Estradiol-17beta 3-sulfate C18H23O5S 351 ModelSEED -1 1 0 null 0 -138.04 4.37649 22:-1.8;18:19.38 18:-0.83 null null null O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OS(=O)(=O)[O-] QZIGLSSUDXBTLJ-ZBRFXRBCSA-M HMDB04448;HMDB00151;HMDB04481 176492 136582;4866 InChI=1S/C18H24O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/p-1/t14-,15-,16+,17+,18+/m1/s1 C08357 cpd05272 MNXM35236 2-Methoxyestrone 3-sulfate 2-Methoxyestrone 3-sulfate C19H23O6S 379 ModelSEED -1 1 0 null 0 -156.31 4.42398 24:-1.83;10:19.96 14:-7.54;20:-6.61 null null null COc1cc2c(cc1OS(=O)(=O)[O-])CC[C@@H]1[C@H]2CC[C@]2([C@@H]1CCC2=O)C SCVLBAOQZXPGMZ-XXZHDZSNSA-M 1191 InChI=1S/C19H24O6S/c1-19-8-7-12-13(15(19)5-6-18(19)20)4-3-11-9-17(25-26(21,22)23)16(24-2)10-14(11)12/h9-10,12-13,15H,3-8H2,1-2H3,(H,21,22,23)/p-1/t12-,13-,15-,19+/m1/s1 C08358 cpd05273 MNXM9854 2-Methoxyestradiol-17beta 3-sulfate 2-Methoxyestradiol-17beta 3-sulfate C19H25O6S 381 ModelSEED -1 1 0 null 0 -162.87 4.42141 24:-1.88;14:19.38 20:-6.67;14:-0.84 null null null COc1cc2[C@H]3CC[C@]4([C@H]([C@@H]3CCc2cc1OS(=O)(=O)[O-])CC[C@@H]4O)C HKVMUVAMCRTTDB-SSTWWWIQSA-M 1188 InChI=1S/C19H26O6S/c1-19-8-7-12-13(15(19)5-6-18(19)20)4-3-11-9-17(25-26(21,22)23)16(24-2)10-14(11)12/h9-10,12-13,15,18,20H,3-8H2,1-2H3,(H,21,22,23)/p-1/t12-,13+,15-,18-,19-/m0/s1 C08359 cpd05274 MNXM162245 Palmitoleic acid Palmitoleic acid C16H29O2 253 ModelSEED -1 1 0 null 0 -41.71 1.16984 13:4.99 null null null CCCCCC/C=C\CCCCCCCC(=O)[O-] SECPZKHBENQXJG-FPLPWBNLSA-M HMDB03229;HMDB60082 24548;28716;25836;44696;7897;32372;78095 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/p-1/b8-7- C08362 CPD-9245 cpd05275 MNXM20401 Petroselinic acid Petroselinic acid C18H33O2 281 ModelSEED -1 1 0 null 0 -38.47 1.33018 15:4.89 null null null CCCCCCCCCCC/C=C\CCCCC(=O)[O-] CNVZJPUDSLNTQU-SEYXRHQNSA-M HMDB02080 28194;25945;8032;32375 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/p-1/b13-12- C08363 CPD-8477 cpd05276 MNXM31478 Punicic acid Punicic acid C18H29O2 277 ModelSEED -1 1 0 null 0 -3.39 1.89885 15:4.99 null null null CCCC/C=C\C=C\C=C/CCCCCCCC(=O)[O-] CUXYLFPMQMFGPL-MRZTUZPCSA-M HMDB30963 38383;8638 InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/p-1/b6-5+,8-7-,10-9+ C08364 CPD-8229 cpd05277 MNXM163111 Ricinoleic acid Ricinoleic acid C18H33O3 297 ModelSEED -1 1 0 null 0 -76.51 1.26512 20:4.99;4:18.4 4:-1.31 null null null CCCCCC[C@H](C/C=C\CCCCCCCC(=O)[O-])O WBHHMMIMDMUBKC-XFXZXTDPSA-M HMDB34297 28592;26575;8854;85150;85639;91295 InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/p-1/b12-9- C08365 CPD-12193 cpd05278 MNXM21880 Sterculic acid Sterculic acid C19H33O2 293 ModelSEED -1 1 0 null 0 -23.09 2.13399 20:4.75 null null null CCCCCCCCC1=C(C1)CCCCCCCC(=O)[O-] PQRKPYLNZGDCFH-UHFFFAOYSA-M 9261 InChI=1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21)/p-1 C08366 STERCULATE cpd05279 MNXM683743 Vaccenic acid Vaccenic acid C18H33O2 281 ModelSEED -1 1 0 null 0 -38.47 1.33018 15:4.95 null null null CCCCCC/C=C/CCCCCCCCCC(=O)[O-] UWHZIFQPPBDJPM-BQYQJAHWSA-M HMDB03231;HMDB10377 28727;27260;9918;30827;30828;36023;50464;30826;46425;50498 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/p-1/b8-7+ C08367 CPD-17257;CPD-9247 cpd05280 MNXM91839 Vernolic acid Vernolic acid C18H31O3 295 ModelSEED -1 1 0 null 0 -54.23 2.19143 20:4.99 3:-3.16 null null null CCCCC[C@@H]1O[C@@H]1C/C=C\CCCCCCCC(=O)[O-] CCPPLLJZDQAOHD-FLIBITNWSA-M HMDB04702 38299;38300;84026 InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/p-1/b11-8- C08368;C14826 C14826 CPD-14397;Vernolates cpd05281 MNXM50329 Diallyl disulfide Diallyl disulfide C6H10S2 146 ModelSEED 0 1 0 null 0 48.27 1.44723 null null null C=CCSSCC=C PFRGXCVKLLPLIP-UHFFFAOYSA-N HMDB33966 4488 InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2 C08369 cpd05282 MNXM50330 Allyl sulfide Allyl sulfide C6H10S 114 ModelSEED 0 1 0 null 0 51.35 1.09639 null null null C=CCSCC=C UBJVUCKUDDKUJF-UHFFFAOYSA-N HMDB36491 4489 InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2 C08370 cpd05283 MNXM6252 Methyl disulfide Methyl disulfide C2H6S2 94 ModelSEED 0 1 0 null 0 -1.61 1.21964 null null null CSSC WQOXQRCZOLPYPM-UHFFFAOYSA-N HMDB05879 4608 InChI=1S/C2H6S2/c1-3-4-2/h1-2H3 C08371 CPD-19232 cpd05284 MNXM50973 Dimethyl trisulfide Dimethyl trisulfide C2H6S3 126 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSSSC YWHLKYXPLRWGSE-UHFFFAOYSA-N HMDB13780 4614 InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3 C08372 cpd05285 MNXM51212 n-Propyl disulfide n-Propyl disulfide C6H14S2 150 ModelSEED 0 1 0 null 0 4.87 1.2692 null null null CCCSSCCC ALVPFGSHPUPROW-UHFFFAOYSA-N HMDB31472 45758;45756;4651 InChI=1S/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3 C08373 cpd05286 MNXM724619 Dodecane Dodecane C12H26 170 ModelSEED 0 1 0 null 0 12.58 1.25165 null null null CCCCCCCCCCCC SNRUBQQJIBEYMU-UHFFFAOYSA-N HMDB31444 28817;25464;41713;4675 InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 C08374 CPD-9290 cpd05287 MNXM31157 (Z,Z,Z)-3,6,9-Dodecatrien-1-ol (Z,Z,Z)-3,6,9-Dodecatrien-1-ol C12H20O 180 ModelSEED 0 1 0 null 0 39.75 1.52603 13:16.79 13:-2.02 null null null OCC/C=C\C/C=C\C/C=C\CC OFAUAWIRDOCHFP-PDBXOOCHSA-N 28627;18821;457 InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h3-4,6-7,9-10,13H,2,5,8,11-12H2,1H3/b4-3-,7-6-,10-9- C08375 cpd05288 MNXM724797 Hentriacontane Hentriacontane C31H64 436 ModelSEED 0 1 0 null 0 43.36 2.69794 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC IUJAMGNYPWYUPM-UHFFFAOYSA-N HMDB30092 5659 InChI=1S/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3 C08376 CPD-7937 cpd05289 MNXM56066 Hentriacontane-14,16-dione Hentriacontane-14,16-dione C31H60O2 464 ModelSEED 0 1 0 null 0 -20.36 2.40767 1:9.45 7:-8.15;5:-7.19 null null null CCCCCCCCCCCCCCC/C(=C/C(=O)CCCCCCCCCCCCC)/O LZBJUTTUMRSJBP-UHFFFAOYSA-N 5660 InChI=1S/C31H60O2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-31(33)29-30(32)27-25-23-21-19-17-14-12-10-8-6-4-2/h3-29H2,1-2H3 C08377 cpd05290 MNXM56062 1-Hentriacontanol 1-Hentriacontanol C31H64O 452 ModelSEED 0 1 0 null 0 3.45 2.63926 32:16.84 32:-1.99 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO ROOBHHSRWJOKSH-UHFFFAOYSA-N 27640;24494;5657 InChI=1S/C31H64O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32/h32H,2-31H2,1H3 C08378 cpd05291 MNXM56064 16-Hentriacontanone 16-Hentriacontanone C31H62O 450 ModelSEED 0 1 0 null 0 9.66 2.4746 4:-7.35 null null null CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC UNRFDARCMOHDBJ-UHFFFAOYSA-N HMDB31036 5658 InChI=1S/C31H62O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3 C08379 cpd05292 MNXM56141 2-Heptanone 2-Heptanone C7H14O 114 ModelSEED 0 1 0 null 0 -29.22 0.45085 5:19.64 6:-7.27 null null null CCCCCC(=O)C CATSNJVOTSVZJV-UHFFFAOYSA-N HMDB03671 5672 InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3 C08380 cpd05293 MNXM56321 1-Hexacosanol 1-Hexacosanol C26H54O 382 ModelSEED 0 1 0 null 0 -4.65 2.20131 27:16.84 27:-1.99 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCO IRHTZOCLLONTOC-UHFFFAOYSA-N 28415;24537;5694 InChI=1S/C26H54O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27/h27H,2-26H2,1H3 C08381 CPD-7871 cpd05294 MNXM59887 Lenthionine Lenthionine C2H4S5 188 ModelSEED 0 1 0 null 0 9.96 3.5644 null null null S1CSSCSS1 DZKOKXZNCDGVRY-UHFFFAOYSA-N HMDB31258 6408 InChI=1S/C2H4S5/c1-3-4-2-6-7-5-1/h1-2H2 C08382 cpd05295 MNXM40863 Allyl methyl disulfide Allyl methyl disulfide C4H8S2 120 ModelSEED 0 1 0 null 0 23.33 1.27102 null null null CSSCC=C XNZOTQPMYMCTBZ-UHFFFAOYSA-N HMDB41389 6854 InChI=1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3 C08383 cpd05296 MNXM725070 Nonacosane Nonacosane C29H60 408 ModelSEED 0 1 0 null 0 40.12 2.53288 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCC IGGUPRCHHJZPBS-UHFFFAOYSA-N HMDB34288 7613 InChI=1S/C29H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3 C08384 CPD-7940 cpd05297 MNXM31868 Ginnol Ginnol C29H60O 424 ModelSEED 0 1 0 null 0 -1.6 2.30174 5:18.48 5:-1.27 null null null CCCCCCCCCCCCCCCCCCC[C@H](CCCCCCCCC)O CPGCVOVWHCWVTP-LJAQVGFWSA-N 32948 InChI=1S/C29H60O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h29-30H,3-28H2,1-2H3/t29-/m0/s1 C08385 cpd05298 MNXM64854 Ginnone Ginnone C29H58O 422 ModelSEED 0 1 0 null 0 6.42 2.30024 5:-7.35 null null null CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC ZPVRGRJHOPAZOE-UHFFFAOYSA-N HMDB33719 7612 InChI=1S/C29H58O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h3-28H2,1-2H3 C08386 cpd05299 MNXM65274 Octacosanol Octacosanol C28H58O 410 ModelSEED 0 1 0 null 0 -1.41 2.37645 29:16.84 29:-1.99 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCO CNNRPFQICPFDPO-UHFFFAOYSA-N HMDB34380 28243;25625;7721 InChI=1S/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3 C08387 CPD-7872 cpd05300 MNXM725163 Pentadecane Pentadecane C15H32 212 ModelSEED 0 1 0 null 0 17.44 1.44863 null null null CCCCCCCCCCCCCCC YCOZIPAWZNQLMR-UHFFFAOYSA-N HMDB59886 28897;25466;44175;7973 InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3 C08388 CPD-7946 cpd05301 MNXM725338 Thiopropanal S-oxide Thiopropanal S-oxide C3H6OS 90 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC=S=O BAZSXBOAXJLRNH-UHFFFAOYSA-N HMDB40346 8475 InChI=1S/C3H6OS/c1-2-3-5-4/h3H,2H2,1H3 C08389 CPD-9305 cpd05302 MNXM78186 Propanethiol Propanethiol C3H8S 76 ModelSEED 0 1 0 null 0 -1.154 0.668739 4:10.2 4:-9.56 null null null CCCS SUVIGLJNEAMWEG-UHFFFAOYSA-N HMDB34238 8473 InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3 C08390 cpd05303 MNXM78188 2-Propanethiol 2-Propanethiol C3H8S 76 ModelSEED 0 1 0 null 0 -2.964 0.689514 4:10.12 4:-9.66 null null null CC(S)C KJRCEJOSASVSRA-UHFFFAOYSA-N HMDB31634 8474 InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3 C08391 cpd05304 MNXM87692 1-Triacontanol 1-Triacontanol C30H62O 438 ModelSEED 0 1 0 null 0 1.83 2.55164 31:16.84 31:-1.99 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO REZQBEBOWJAQKS-UHFFFAOYSA-N 28409;27089;9663 InChI=1S/C30H62O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h31H,2-30H2,1H3 C08392 CPD-7877 cpd05305 MNXM725827 Tritriacontane Tritriacontane C33H68 464 ModelSEED 0 1 0 null 0 46.6 2.86425 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC SUJUOAZFECLBOA-UHFFFAOYSA-N 9751 InChI=1S/C33H68/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3 C08393 CPD-7950 cpd05306 MNXM88195 Tritriacontane-16,18-dione Tritriacontane-16,18-dione C33H64O2 492 ModelSEED 0 1 0 null 0 -17.12 2.58075 2:9.45 8:-8.15;4:-7.19 null null null CCCCCCCCCCCCCCC/C(=C/C(=O)CCCCCCCCCCCCCCC)/O BYKYTXUAKJDVPV-UHFFFAOYSA-N 9752 InChI=1S/C33H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(34)31-33(35)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3 C08394 cpd05307 MNXM40386 Aethusin Aethusin C13H14 170 ModelSEED 0 1 0 null 0 236.38 9.44488 null null null CC/C=C/C=C/C#CC#C/C=C/C OUUDSRYJNWAHPD-FIXGFOPZSA-N 2501 InChI=1S/C13H14/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5-6,8,10,12H,4H2,1-2H3/b5-3+,8-6+,12-10+ C08395 cpd05308 MNXM42021 Anacyclin Anacyclin C18H25NO 271 ModelSEED 0 1 0 null 0 181.26 9.38245 3:15.81 3:-0.17 null null null CCCC#CC#CCC/C=C/C=C/C(=O)NCC(C)C CAZNLADLZFVEBY-SQIWNDBBSA-N 2698 InChI=1S/C18H25NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h12-15,17H,4-5,10-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+ C08396 cpd05309 MNXM37952 5-(3-Buten-1-ynyl)-2,2'-bithienyl 5-(3-Buten-1-ynyl)-2,2'-bithienyl C12H8S2 216 ModelSEED 0 1 0 null 0 177.81 5.24066 3:-9.58;6:-8.34 null null null C=CC#Cc1ccc(s1)c1cccs1 GWAIEOFEEWQORO-UHFFFAOYSA-N 2015 InChI=1S/C12H8S2/c1-2-3-5-10-7-8-12(14-10)11-6-4-9-13-11/h2,4,6-9H,1H2 C08397 cpd05310 MNXM45431 Capillin Capillin C12H8O 168 ModelSEED 0 1 0 null 0 164.4 9.31785 6:-8.3 null null null CC#CC#CC(=O)c1ccccc1 RAZOKRUZEQERLH-UHFFFAOYSA-N HMDB32867 3369 InChI=1S/C12H8O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,1H3 C08398 cpd05311 MNXM45675 Carlina oxide Carlina oxide C13H10O 182 ModelSEED 0 1 0 null 0 114.95 4.89608 4:-3.3 null null null c1ccc(cc1)CC#Cc1ccco1 ICRHFCVRNWSKQH-UHFFFAOYSA-N 3420 InChI=1S/C13H10O/c1-2-6-12(7-3-1)8-4-9-13-10-5-11-14-13/h1-3,5-7,10-11H,8H2 C08399 cpd05312 MNXM525930 Glucoalyssin Glucoalyssin C13H24NO10S3 450 ModelSEED -1 1 0 null 0 10000000 10000000 8:12.82;15:15.22;23:-3.54;13:14.62;14:13.64 12:0.61;8:-3.61;13:-3.5;14:-3.49;2:-4.43;15:-2.9 null null null OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)[O-])/CCCCCS(=O)C)[C@@H]([C@H]([C@@H]1O)O)O HUCGRJSHMZWRQQ-PWGYDFSISA-M 5395 InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/p-1/b14-9-/t8-,10-,11+,12-,13+,26?/m1/s1 C08400 cpd05313 MNXM525931 Glucoberteroin Glucoberteroin C13H24NO9S3 434 ModelSEED -1 1 0 null 0 -278.99 3.91687 8:12.82;15:15.22;22:-3.42;13:14.62;14:13.64 2:-4.42;11:0.83;8:-3.61;13:-3.5;14:-3.49;15:-2.9 null null null CSCCCCC/C(=N\OS(=O)(=O)[O-])/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O MEFPHTVXBPLRLX-CBEPRAPJSA-M 5396;79324 InChI=1S/C13H25NO9S3/c1-24-6-4-2-3-5-9(14-23-26(19,20)21)25-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/p-1/b14-9-/t8-,10-,11+,12-,13+/m1/s1 C08401 cpd05314 MNXM46745 Cicutoxin Cicutoxin C17H22O2 258 ModelSEED 0 1 0 null 0 160.09 9.44566 8:17.85;19:16.45 8:-1.55;19:-2.16 null null null CCC[C@H](/C=C/C=C/C=C/C#CC#CCCCO)O FQVNSJQTSOVRKZ-JNRDBWBESA-N 3695 InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3/b6-4+,10-8+,15-12+/t17-/m1/s1 C08402 cpd05315 MNXM525932 Glucobrassicanapin Glucobrassicanapin C12H20NO9S2 386 ModelSEED -1 1 0 null 0 -267.68 3.69985 7:12.82;22:-3.44;15:15.22;11:14.62;14:13.64 2:-4.42;7:-3.61;11:-3.5;14:-3.49;15:-2.9;12:0.73 null null null C=CCCC/C(=N/OS(=O)(=O)[O-])/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O XMJFVIGTHMOGNZ-AHMUMSBHSA-M HMDB38417 5397;79318 InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/p-1/b13-8-/t7-,9-,10+,11-,12+/m1/s1 C08403 cpd05316 MNXM55120 Glucocapparin Glucocapparin C8H14NO9S2 332 ModelSEED -1 1 0 null 0 -295.86 3.66459 7:12.82;15:15.22;11:14.62;14:13.64;20:-3.65 7:-3.61;11:-3.5;14:-3.49;12:0.54;15:-2.9;2:-4.47 null null null OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)[O-])/C)[C@@H]([C@H]([C@@H]1O)O)O UBTOEGCOMHAXGV-VECAIYLJSA-M 5399;79328 InChI=1S/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/p-1/b9-3-/t4-,5-,6+,7-,8+/m1/s1 C08404 cpd05317 MNXM55122 Glucocheirolin Glucocheirolin C11H20NO11S3 438 ModelSEED -1 1 0 null 0 10000000 10000000 8:12.82;17:15.22;13:14.62;16:13.64;23:-3.64 10:0.43;8:-3.61;13:-3.5;16:-3.49;17:-2.9;3:-4.46 null null null OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)[O-])/CCCS(=O)(=O)C)[C@@H]([C@H]([C@@H]1O)O)O OFKKQTQFWWIRBD-BZVDQRPCSA-M HMDB38407 5400 InChI=1S/C11H21NO11S3/c1-25(17,18)4-2-3-7(12-23-26(19,20)21)24-11-10(16)9(15)8(14)6(5-13)22-11/h6,8-11,13-16H,2-5H2,1H3,(H,19,20,21)/p-1/b12-7+/t6-,8-,9+,10-,11+/m1/s1 C08405 cpd05318 MNXM55124 Glucocleomin Glucocleomin C12H22NO10S2 404 ModelSEED -1 1 0 null 0 -330.65 3.70921 8:12.82;20:15.41;13:14.48;17:14.94;16:13.63;25:-3.45 8:-3.61;10:0.64;20:-2.81;13:-3.5;16:-3.49;17:-2.9 null null null OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)[O-])/C[C@](CC)(O)C)[C@@H]([C@H]([C@@H]1O)O)O JEOJIKMFKHSAJU-IZJPBLAMSA-M HMDB34045 5401;79362 InChI=1S/C12H23NO10S2/c1-3-12(2,18)4-7(13-23-25(19,20)21)24-11-10(17)9(16)8(15)6(5-14)22-11/h6,8-11,14-18H,3-5H2,1-2H3,(H,19,20,21)/p-1/b13-7+/t6-,8-,9+,10-,11+,12?/m1/s1 C08406 cpd05319 MNXM55127 Glucocochlearin Glucocochlearin C11H20NO9S2 374 ModelSEED -1 1 0 null 0 -292.81 3.67579 8:12.82;18:15.22;13:14.62;23:-3.46;17:13.64 8:-3.61;13:-3.5;17:-3.49;3:-4.43;9:0.63;18:-2.9 null null null CC[C@@H](/C(=N/OS(=O)(=O)[O-])/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C TUSWQPFNQXCPGB-ANPCENJRSA-M 5402;79329 InChI=1S/C11H21NO9S2/c1-3-5(2)10(12-21-23(17,18)19)22-11-9(16)8(15)7(14)6(4-13)20-11/h5-9,11,13-16H,3-4H2,1-2H3,(H,17,18,19)/p-1/b12-10-/t5?,6-,7-,8+,9-,11+/m1/s1 C08407 cpd05320 MNXM55128 Glucoconringiin Glucoconringiin C11H20NO10S2 390 ModelSEED -1 1 0 null 0 -332.27 3.70401 21:15.56;6:12.82;24:-3.5;14:13.64;10:14.55;15:15.04 6:-3.61;10:-3.5;14:-3.49;15:-2.9;21:-2.67;12:0.58 null null null OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)[O-])/CC(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O DYAQCRHEYVANDL-PGFQGKCASA-M HMDB38418 5403;79363 InChI=1S/C11H21NO10S2/c1-11(2,17)3-6(12-22-24(18,19)20)23-10-9(16)8(15)7(14)5(4-13)21-10/h5,7-10,13-17H,3-4H2,1-2H3,(H,18,19,20)/p-1/b12-6+/t5-,7-,8+,9-,10+/m1/s1 C08408 cpd05321 MNXM164807 Glucoerucin Glucoerucin C12H22NO9S3 420 ModelSEED -1 1 0 null 0 -280.61 3.90603 8:12.82;15:15.22;13:14.62;23:-3.49;14:13.64 8:-3.61;13:-3.5;14:-3.49;12:0.78;2:-4.43;15:-2.9 null null null CSCCCC/C(=N/OS(=O)(=O)[O-])/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O GKUMMDFLKGFCKH-AHMUMSBHSA-M HMDB38403 5404;79325 InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/p-1/b13-8-/t7-,9-,10+,11-,12+/m1/s1 C08409 cpd05322 MNXM55132 Glucoerysolin Glucoerysolin C12H22NO11S3 452 ModelSEED -1 1 0 null 0 10000000 10000000 8:12.82;15:15.22;13:14.62;23:-3.66;14:13.64 8:-3.61;13:-3.5;14:-3.49;12:0.49;15:-2.9;2:-4.46 null null null OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)[O-])/CCCCS(=O)(=O)C)[C@@H]([C@H]([C@@H]1O)O)O WJMGSLJQEIYHOF-KALKGZTMSA-M 5405 InChI=1S/C12H23NO11S3/c1-26(18,19)5-3-2-4-8(13-24-27(20,21)22)25-12-11(17)10(16)9(15)7(6-14)23-12/h7,9-12,14-17H,2-6H2,1H3,(H,20,21,22)/p-1/b13-8+/t7-,9-,10+,11-,12+/m1/s1 C08410 cpd05323 MNXM8655 Glucoiberin Glucoiberin C11H20NO10S3 422 ModelSEED -1 1 0 null 0 10000000 10000000 8:12.82;15:15.22;22:-3.6;13:14.62;14:13.64 11:0.48;2:-4.44;8:-3.61;13:-3.5;14:-3.49;15:-2.9 null null null OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)[O-])/CCCS(=O)C)[C@@H]([C@H]([C@@H]1O)O)O PHYYADMVYQURSX-WWFIZPDBSA-M HMDB38406 5406 InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/p-1/b12-7+/t6-,8-,9+,10-,11+,24?/m1/s1 C08411 3-METHYLSULFINYLPROPYL-GLUCOSINOLATE cpd05324 MNXM55138 Glucoiberverin Glucoiberverin C11H20NO9S3 406 ModelSEED -1 1 0 null 0 -282.23 3.89714 7:12.82;15:15.22;11:14.62;14:13.64;22:-3.45 12:0.71;2:-4.42;7:-3.61;11:-3.5;14:-3.49;15:-2.9 null null null CSCCC/C(=N/OS(=O)(=O)[O-])/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O ZCZCVJVUJGULMO-IIPHORNXSA-M 5407;79326 InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1 C08412 3-METHYLTHIOPROPYL-GLUCOSINOLATE cpd05325 MNXM55139 Glucolepidiin Glucolepidiin C9H16NO9S2 346 ModelSEED -1 1 0 null 0 -294.24 3.66775 7:12.82;15:15.22;21:-3.59;11:14.62;14:13.64 12:0.56;7:-3.61;2:-4.45;11:-3.5;14:-3.49;15:-2.9 null null null OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)[O-])/CC)[C@@H]([C@H]([C@@H]1O)O)O ZPFWVYNZDHOONR-XLKLPJSCSA-M 5408 InChI=1S/C9H17NO9S2/c1-2-5(10-19-21(15,16)17)20-9-8(14)7(13)6(12)4(3-11)18-9/h4,6-9,11-14H,2-3H2,1H3,(H,15,16,17)/p-1/b10-5-/t4-,6-,7+,8-,9+/m1/s1 C08413 cpd05326 MNXM55142 Glucolimnanthin Glucolimnanthin C15H20NO10S2 438 ModelSEED -1 1 0 null 0 -283.82 3.78594 8:12.82;17:15.22;25:-3.59;13:14.62;16:13.64 3:-4.44;8:-3.61;13:-3.5;16:-3.49;10:0.49;17:-2.9 null null null OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)[O-])/Cc2cccc(c2)OC)[C@@H]([C@H]([C@@H]1O)O)O RYDIUEJGEAUJAI-OOMJLXHVSA-M 5409;79343 InChI=1S/C15H21NO10S2/c1-24-9-4-2-3-8(5-9)6-11(16-26-28(21,22)23)27-15-14(20)13(19)12(18)10(7-17)25-15/h2-5,10,12-15,17-20H,6-7H2,1H3,(H,21,22,23)/p-1/b16-11-/t10-,12-,13+,14-,15+/m1/s1 C08414 cpd05327 MNXM8656 Gluconapin Gluconapin C11H18NO9S2 372 ModelSEED -1 1 0 null 0 -269.3 3.69255 8:12.82;15:15.22;13:14.62;22:-3.49;14:13.64 8:-3.61;13:-3.5;14:-3.49;2:-4.43;15:-2.9;11:0.66 null null null C=CCC/C(=N\OS(=O)(=O)[O-])/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O PLYQBXHVYUJNQB-IIPHORNXSA-M HMDB38427 5411;79319 InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1 C08415 CPDQT-273 cpd05328 MNXM55145 Gluconapoleiferin Gluconapoleiferin C12H20NO10S2 402 ModelSEED -1 1 0 null 0 -305.72 3.715 8:12.82;24:-3.47;13:14.52;19:15.49;16:13.63;17:15 10:0.61;8:-3.61;13:-3.5;16:-3.49;17:-2.9;19:-2.73 null null null C=CC[C@@H](C/C(=N\OS(=O)(=O)[O-])/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O ZEGLQSKFSKZGRO-FYRHTRITSA-M 5412;79349 InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/p-1/b13-8+/t6?,7-,9-,10+,11-,12+/m1/s1 C08416 cpd05329 MNXM55147 Gluconasturtiin Gluconasturtiin C15H20NO9S2 422 ModelSEED -1 1 0 null 0 -257.37 3.75248 8:12.82;17:15.22;24:-3.42;13:14.62;16:13.64 3:-4.42;8:-3.61;13:-3.5;16:-3.49;10:0.77;17:-2.9 null null null OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)[O-])/CCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O CKIJIGYDFNXSET-OOMJLXHVSA-M HMDB38423 5413;79347 InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/p-1/b16-11-/t10-,12-,13+,14-,15+/m1/s1 C08417 cpd05330 MNXM55156 Glucoputranjivin Glucoputranjivin C10H18NO9S2 360 ModelSEED -1 1 0 null 0 -294.43 3.67264 7:12.82;15:15.22;11:14.62;14:13.64;22:-3.52 12:0.56;2:-4.44;7:-3.61;11:-3.5;14:-3.49;15:-2.9 null null null OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)[O-])/C(C)C)[C@@H]([C@H]([C@@H]1O)O)O WGIQZGDVCQDPTG-WUBUQRIPSA-M 5414;79331 InChI=1S/C10H19NO9S2/c1-4(2)9(11-20-22(16,17)18)21-10-8(15)7(14)6(13)5(3-12)19-10/h4-8,10,12-15H,3H2,1-2H3,(H,16,17,18)/p-1/b11-9-/t5-,6-,7+,8-,10+/m1/s1 C08418 cpd05331 MNXM8657 Glucoraphanin Glucoraphanin C12H22NO10S3 436 ModelSEED -1 1 0 null 0 10000000 10000000 8:12.82;15:15.22;23:-3.63;13:14.62;14:13.64 8:-3.61;2:-4.45;13:-3.5;14:-3.49;15:-2.9;12:0.55 null null null OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)[O-])/CCCCS(=O)C)[C@@H]([C@H]([C@@H]1O)O)O GMMLNKINDDUDCF-BYNGITTOSA-M HMDB38404 5415;79311 InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/p-1/b13-8-/t7-,9-,10+,11-,12+,25?/m1/s1 C08419 CPDQT-280 cpd05332 MNXM55161 Glucoraphenin Glucoraphenin C12H20NO10S3 434 ModelSEED -1 1 0 null 0 10000000 10000000 8:12.82;15:15.22;23:-3.73;13:14.62;14:13.64 12:0.51;8:-3.61;13:-3.5;14:-3.49;26:-2.97;15:-2.9 null null null OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)[O-])/CC/C=C/S(=O)C)[C@@H]([C@H]([C@@H]1O)O)O HWABDHHTQMTFMW-DNZUDFKFSA-M 5416;79367 InChI=1S/C12H21NO9S3/c1-24(18)5-3-2-4-8(13-25(19,20)21)23-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/p-1/b5-3+,13-8-/t7-,9-,10+,11-,12+,24?/m1/s1 C08420 cpd05333 MNXM10200 4-Hydroxyglucobrassicin 4-Hydroxyglucobrassicin C16H19N2O10S2 463 ModelSEED -1 1 0 null 0 -272.42 3.99393 22:12.82;30:15.22;28:14.62;25:-3.53;29:13.64;10:9.19 22:-3.61;10:-5.64;28:-3.5;29:-3.49;30:-2.9;14:0.58 null null null OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)[O-])/Cc2c[nH]c3c2c(O)ccc3)[C@@H]([C@H]([C@@H]1O)O)O CSMYCLLHRFFFLG-WVGMDVCISA-M 1865;62724 InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/p-1/b18-11-/t10-,13-,14+,15-,16+/m1/s1 C08422 4-HYDROXY-3-INDOLYLMETHYL-GLUCOSINOLATE cpd05334 MNXM487197 4-Methoxyglucobrassicin 4-Methoxyglucobrassicin C17H21N2O10S2 477 ModelSEED -1 1 0 null 0 -257.77 3.99836 23:12.82;31:15.2;29:14.62;26:-3.5;30:13.64;7:16.35 15:0.62;23:-3.61;29:-3.5;30:-3.49;18:-4.43;31:-2.9 null null null OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)[O-])/Cc2c[nH]c3c2c(OC)ccc3)[C@@H]([C@H]([C@@H]1O)O)O IIAGSABLXRZUSE-KYKLFQSUSA-M 1890;62725 InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/p-1/b19-12-/t11-,14-,15+,16-,17+/m1/s1 C08423 cpd05335 MNXM19840 Neoglucobrassicin Neoglucobrassicin C17H21N2O10S2 477 ModelSEED -1 1 0 null 0 -243.87 4.01594 23:12.82;31:15.22;29:14.62;30:13.64;26:-3.48 23:-3.61;15:0.64;29:-3.5;30:-3.49;18:-4.35;31:-2.9 null null null OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)[O-])/Cc2cn(c3c2cccc3)OC)[C@@H]([C@H]([C@@H]1O)O)O PKKMITFKYRCCOL-JMZFCNQTSA-M HMDB38384 27506;25494;7503;64965 InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/p-1/b18-13-/t12-,14-,15+,16-,17+/m1/s1 C08424 1-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE cpd05336 MNXM168911 Progoitrin Progoitrin C11H18NO10S2 388 ModelSEED -1 1 0 null 0 -307.34 3.70981 17:15.36;19:14.88;16:13.62;13:14.43;8:12.81;24:-3.52 8:-3.61;19:-2.88;13:-3.5;16:-3.49;10:0.54;17:-2.9 null null null C=C[C@@H](C/C(=N/OS(=O)(=O)[O-])/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O LHAVWGNSJBYOAH-ZLKQMKLXSA-M HMDB34071 79352;8454 InChI=1S/C11H19NO9S2/c1-2-5(14)3-7(12-23(18,19)20)22-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1/b12-7-/t5-,6+,8+,9-,10+,11-/m0/s1 C08425 CPD-19496 cpd05337 MNXM93934 Sinalbin Sinalbin C14H18NO10S2 424 ModelSEED -1 1 0 null 0 -298.47 3.78125 8:12.82;27:9.5;17:15.22;13:14.62;16:13.64;25:-3.58 10:0.43;3:-4.44;8:-3.61;13:-3.5;16:-3.49;17:-2.9 null null null OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)[O-])/Cc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O WWBNBPSEKLOHJU-LPUQOGTASA-M 9151 InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/p-1/t9-,11-,12+,13-,14+/m1/s1 C08426 cpd05338 MNXM12941 Sinigrin Sinigrin C10H16NO9S2 358 ModelSEED -1 1 0 null 0 -270.92 3.68733 7:12.82;15:15.22;11:14.62;14:13.64;22:-3.55 2:-4.44;7:-3.61;11:-3.5;14:-3.49;12:0.5;15:-2.9 null null null C=CC/C(=N/OS(=O)(=O)[O-])/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O PHZOWSSBXJXFOR-GLVDENFASA-M HMDB34070 79317;9162 InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/p-1/b11-6-/t5-,7-,8+,9-,10+/m1/s1 C08427 2-PROPENYL-GLUCOSINOLATE cpd05339 MNXM94053 (N-Sulfoindol-3-yl)methylglucosinolate (N-Sulfoindol-3-yl)methylglucosinolate C16H18N2O12S3 526 ModelSEED -2 1 0 null 0 -340.772 4.06117 25:12.82;15:-2.34;33:15.22;31:14.62;32:13.64;28:-3.64 17:0.43;25:-3.61;20:-4.45;31:-3.5;32:-3.49;33:-2.9 null null null OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)[O-])/Cc2cn(c3c2cccc3)S(=O)(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O JZFQZINWXSEVSO-JZYAIQKZSA-L InChI=1S/C16H20N2O12S3/c19-7-11-13(20)14(21)15(22)16(29-11)31-12(17-30-33(26,27)28)5-8-6-18(32(23,24)25)10-4-2-1-3-9(8)10/h1-4,6,11,13-16,19-22H,5,7H2,(H,23,24,25)(H,26,27,28)/p-2/t11-,13-,14+,15-,16+/m1/s1 C08428 cpd05340 MNXM47238 Clitidine 5'-phosphate Clitidine 5'-phosphate C11H13N2O9P 348 ModelSEED -2 1 0 null 0 -378.27 3.45792 22:6.55;9:12.96;18:2.71;13:14.32;21:1.73 2:-1.51;3:-5.9;9:-3.6;13:-3.51;17:7.16 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=[NH2+])c(c1)C(=O)[O-])COP(=O)([O-])[O-] LLSDPYFONVWVGW-ZYUZMQFOSA-L 3747 InChI=1S/C11H15N2O9P/c12-6-1-2-13(3-5(6)11(16)17)10-9(15)8(14)7(22-10)4-21-23(18,19)20/h1-3,7-10,12,14-15H,4H2,(H,16,17)(H2,18,19,20)/p-2/t7-,8-,9-,10-/m1/s1 C08429 cpd05341 MNXM47611 Convicine Convicine C10H15N3O8 305 ModelSEED 0 1 0 null 0 -252.53 2.2488 8:8.89;15:12.97;21:15.2;20:13.61;19:14.6;6:12.43 7:1.65;15:-3.74;6:-1.55;19:-3.51;20:-3.49;21:-2.9 null null null OC[C@H]1O[C@@H](Oc2c(N)[nH]c(=O)[nH]c2=O)[C@@H]([C@H]([C@@H]1O)O)O JJWYIMQKLTVAGZ-SYCVNHKBSA-N 3867 InChI=1S/C10H15N3O8/c11-7-6(8(18)13-10(19)12-7)21-9-5(17)4(16)3(15)2(1-14)20-9/h2-5,9,14-17H,1H2,(H4,11,12,13,18,19)/t2-,3-,4+,5-,9+/m1/s1 C08430 cpd05342 MNXM47644 Cordycepin Cordycepin C10H13N5O3 251 ModelSEED 0 1 0 null 0 -5.51 2.98501 18:14.87;14:13.81 6:-9.66;7:-4.69;14:-3.3;18:-2.88;15:3.92;9:-3.38 null null null OC[C@@H]1C[C@H]([C@@H](O1)n1cnc2c1ncnc2N)O OFEZSBMBBKLLBJ-BAJZRUMYSA-N 29014;19841;3881 InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10+/m0/s1 C08431 CPD-10129 cpd05343 MNXM57967 Crotonoside Crotonoside C10H13N5O5 283 ModelSEED 0 1 0 null 0 -99.54 2.83205 19:14.16;4:8.32;20:14.95;17:12.87 19:-3.51;7:4.85;17:-3.66;4:-1.85;20:-2.9;12:-2.36 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]c(=O)nc2N MIKUYHXYGGJMLM-UUOKFMHZSA-N 3927 InChI=1S/C10H13N5O5/c11-7-4-8(14-10(19)13-7)15(2-12-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 C08432 cpd05344 MNXM41719 Amataine Amataine C43H48N4O6 716 ModelSEED 0 1 0 null 0 10000000 10000000 29:17.6 35:4.73;44:-3.51;29:-1.62;2:6.49;11:-2.92;52:-5.71 null null null COC(=O)[CH]1C[C@]23CCO[C@H]2[C@@]24C[C@@H]5C[C@]67CCO[C@H]6CC[NH+]6[C@@H]7[C@@]7([C@]5(N(C2)c2c(OC)cccc72)O[C@H]4[NH+]2[C@@H]3[C@@]3(C1=Nc1c3cccc1)CC2)CC6 RZBFPDQKWUWUCK-SFUBKHQQSA-P 2625 InChI=1S/C43H48N4O6/c1-49-29-9-5-7-27-31(29)47-23-40-21-24-20-38-13-18-51-30(38)10-15-45-16-12-42(27,35(38)45)43(24,47)53-37(40)46-17-11-41-26-6-3-4-8-28(26)44-32(41)25(33(48)50-2)22-39(34(41)46)14-19-52-36(39)40/h3-9,24,30,34-37,44H,10-23H2,1-2H3/p+2/t24-,30-,34-,35-,36+,37+,38+,39-,40+,41-,42+,43+/m0/s1 C08433 cpd05345 MNXM14989 N6-Methyladenine N6-Methyladenine C6H7N5 149 ModelSEED 0 1 0 null 0 83.66 2.75943 5:9.87 7:4.11;6:-8.74;4:-3 null null null CNc1ncnc2c1[nH]cn2 CKOMXBHMKXXTNW-UHFFFAOYSA-N HMDB02099 28871;21890;2214 InChI=1S/C6H7N5/c1-7-5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H2,7,8,9,10,11) C08434 CPD-19180 cpd05346 MNXM87688 Triacanthine Triacanthine C10H15N5 205 ModelSEED 2 1 0 null 0 111.2 2.5752 4:14.29 6:0.89;10:7.58 null null null CC(=CCn1cnc(c2c1ncn2)N)C BEPGTHDUUROBHM-UHFFFAOYSA-N 9658 InChI=1S/C10H13N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6H,4,11H2,1-2H3 C08435 cpd05347 MNXM88849 Vicine Vicine C10H16N4O7 304 ModelSEED 0 1 0 null 0 -196.4 2.2136 8:10.56;21:15.2;15:12.65;19:14.6;20:13.54 15:-3.74;6:3.53;19:-3.51;20:-3.49;21:-2.9;10:-4.2 null null null OC[C@H]1O[C@@H](Oc2c(N)nc([nH]c2=O)N)[C@@H]([C@H]([C@@H]1O)O)O KGNGTSCIQCLKEH-SYCVNHKBSA-N HMDB34073 9976 InChI=1S/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19)/t2-,3-,4+,5-,9+/m1/s1 C08437 cpd05348 MNXM40939 alpha-Amanitin alpha-Amanitin C39H54N10O14S 918 ModelSEED 0 1 0 null 0 10000000 10000000 30:12.9;21:9.51;27:12.51;23:13.74;43:13.45;14:13.18 27:-4.62;39:-4.44;30:-4.55;14:-4.53;23:-4.54;43:-4.13 null null null OC[C@@H]([C@@H]([C@@H]1NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](CC(=O)N)NC(=O)[C@@H]2C[S@](=O)c3c(C[C@H](NC1=O)C(=O)NCC(=O)N[C@@H]([C@H](CC)C)C(=O)NCC(=O)N2)c1ccc(cc1[nH]3)O)O)C)O CIORWBWIBBPXCG-SXZCQOKQSA-N 37415;10207;37414 InChI=1S/C39H54N10O14S/c1-4-16(2)31-36(60)42-11-29(55)43-25-15-64(63)38-21(20-6-5-18(51)7-22(20)46-38)9-23(33(57)41-12-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-35(59)26-8-19(52)13-49(26)39(62)24(10-28(40)54)45-34(25)58/h5-7,16-17,19,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,57)(H,42,60)(H,43,55)(H,44,61)(H,45,58)(H,47,56)(H,48,59)/t16-,17-,19+,23-,24-,25-,26-,27-,31-,32-,64+/m0/s1 C08438 cpd05349 MNXM74845 Phalloidin Phalloidin C35H48N8O11S 788 ModelSEED 0 1 0 null 0 10000000 10000000 21:13.24;30:12.59;42:12.97;36:13.72;17:13.48;7:14 14:-4.52;47:-3.05;36:-4.38;30:-4.38;21:-4.68;17:-4.5 null null null OC[C@@](C[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](C)NC(=O)[C@@H]3C[C@@H](CN3C(=O)[C@H](CSc3c(C2)c2ccccc2[nH]3)NC(=O)[C@H](NC(=O)[C@@H](NC1=O)C)[C@@H](O)C)O)(O)C KPKZJLCSROULON-QKGLWVMZSA-N 8040 InChI=1S/C35H48N8O11S/c1-15-27(47)38-22-10-20-19-7-5-6-8-21(19)41-33(20)55-13-24(34(53)43-12-18(46)9-25(43)31(51)37-15)40-32(52)26(17(3)45)42-28(48)16(2)36-30(50)23(39-29(22)49)11-35(4,54)14-44/h5-8,15-18,22-26,41,44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,42,48)/t15-,16-,17-,18-,22-,23-,24-,25-,26+,35+/m0/s1 C08439 cpd05350 MNXM74853 Phaseolotoxin Phaseolotoxin C14H33N10O7PS 516 ModelSEED 0 1 0 null 0 10000000 10000000 7:2.99;12:14.66;27:11.72;31:-1.12 31:-9.74;12:-4.37;22:7.44;20:12.34;14:-0.51 null null null NC(=[NH2+])NCCCC[C@@H](C(=O)[O-])NC(=O)[C@@H](NC(=O)[C@H](CCCNP(=O)(NS(=O)(=O)[O-])N)[NH3+])C YHZJJCDLDGYDKK-GUBZILKMSA-N 8047 InChI=1S/C14H33N10O7PS/c1-8(11(25)23-10(13(27)28)5-3-6-20-14(16)17)22-12(26)9(15)4-2-7-21-32(18,19)24-33(29,30)31/h8-10H,2-7,15H2,1H3,(H,22,26)(H,23,25)(H,27,28)(H4,16,17,20)(H,29,30,31)(H5,18,19,21,24)/t8-,9-,10-/m0/s1 C08440 cpd05351 MNXM83588 Tentoxin Tentoxin C22H30N4O4 414 ModelSEED 0 1 0 null 0 10000000 10000000 8:14.03;15:13.5 8:-3.47;2:-5.32;23:-4.45;15:-4.46 null null null CC(C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)/C(=C/c2ccccc2)/N(C1=O)C)C SIIRBDOFKDACOK-YQMBXKBSSA-N 9439;46046 InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12+/t15-,17-/m0/s1 C08441 cpd05352 MNXM88628 Ustiloxin Ustiloxin C28H43N5O12S 673 ModelSEED 0 1 0 null 0 10000000 10000000 9:14.15;41:1.04;19:13.53;16:9.48;29:12.87;45:2.5 29:-4.98;16:-5.14;9:-3.43;35:8.81;19:-4.53;15:7.44 null null null C[NH2+][C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@](Oc2cc([C@H]1O)c(cc2O)[S@](=O)C[C@H](C[C@@H](C(=O)[O-])[NH3+])O)(C)CC)C(=O)NCC(=O)[O-] QRLBQXQEGMBXFM-JHIHKWCFSA-N 9914 InChI=1S/C28H43N5O12S/c1-6-28(4)23(26(41)31-10-19(36)37)33-24(39)20(12(2)3)32-25(40)21(30-5)22(38)14-8-17(45-28)16(35)9-18(14)46(44)11-13(34)7-15(29)27(42)43/h8-9,12-13,15,20-23,30,34-35,38H,6-7,10-11,29H2,1-5H3,(H,31,41)(H,32,40)(H,33,39)(H,36,37)(H,42,43)/t13-,15-,20-,21-,22+,23+,28+,46+/m0/s1 C08442 cpd05353 MNXM88851 Victorin C Victorin C C31H45Cl3N6O13 814 ModelSEED 0 1 0 null 0 10000000 10000000 21:2.97;41:14.11;52:10.63;13:13.41;53:12.47;24:11.5 13:-3.47;45:9.81;52:-4.59;53:-4.59;24:-5.4;41:-5.49 null null null [NH3+]CCC[C@H]([C@@H](C(=O)N[C@@H]1C(=O)N/C(=C/Cl)/C(=O)N[C@@H](C[CH]2[CH](O[C@H]1C(C)C)CC(=O)C2=O)C(=O)[O-])NC(=O)[C@@H](NC(=O)C(O)O)C[CH](C(Cl)Cl)C)O LMRCOCQPONDBMR-NLTLFHTOSA-N 73154;9977 InChI=1S/C31H45Cl3N6O13/c1-11(2)23-21(28(47)38-16(10-32)26(45)37-15(30(49)50)8-13-19(53-23)9-18(42)22(13)43)40-27(46)20(17(41)5-4-6-35)39-25(44)14(7-12(3)24(33)34)36-29(48)31(51)52/h10-12,14-15,17-18,20-21,23-24,31,41-42,51-52H,4-9,35H2,1-3H3,(H,36,48)(H,37,45)(H,38,47)(H,39,44)(H,40,46)(H,49,50)/b16-10+/t12?,14-,15-,17+,18?,20-,21-,23-/m0/s1 C08443 cpd05354 MNXM48927 Dehydrofalcarinone Dehydrofalcarinone C17H20O 240 ModelSEED 0 1 0 null 0 211.11 9.37082 9:19.94 10:-6.47 null null null C=CCCCCC/C=C\CC#CC#CC(=O)C=C HLHBDMWPPKHNDQ-KHPPLWFESA-N 4364 InChI=1S/C17H20O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3-4,10-11H,1-2,5-9,12H2/b11-10- C08445 cpd05355 MNXM48934 Dehydromatricaria ester Dehydromatricaria ester C11H8O2 172 ModelSEED 0 1 0 null 0 191.05 13.9386 6:-6.83 null null null CC#CC#CC#C/C=C/C(=O)OC LBAVIXQTLKRIGP-MDZDMXLPSA-N HMDB33765 4366 InChI=1S/C11H8O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,1-2H3/b10-9+ C08446 cpd05356 MNXM48942 Dehydrosafynol Dehydrosafynol C13H10O2 198 ModelSEED 0 1 0 null 0 278.45 18.5692 11:15.34;9:12.82 11:-3.03;9:-3.75 null null null C/C=C/C#CC#CC#CC#C[C@H](CO)O CZFQZIRMRQWYEB-YWVDXFKGSA-N 4370 InChI=1S/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,13-15H,12H2,1H3/b3-2+/t13-/m1/s1 C08447 cpd05357 MNXM52991 Eutypine Eutypine C12H9O2 185 ModelSEED -1 1 0 null 0 73.01 4.87997 7:6.79 7:-7.61;12:-7.1 null null null [O-]c1ccc(cc1C#CC(=C)C)C=O SFCYVTIQMNZUCZ-UHFFFAOYSA-M 28756;24010;4945 InChI=1S/C12H10O2/c1-9(2)3-5-11-7-10(8-13)4-6-12(11)14/h4,6-8,14H,1H2,2H3/p-1 C08448 cpd05358 MNXM105069 Falcarindiol Falcarindiol C17H24O2 260 ModelSEED 0 1 0 null 0 144.9 9.33752 5:13.77;13:13.03 13:-3.59;5:-3.45 null null null CCCCCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)O)O QWCNQXNAFCBLLV-RCQSYPNMSA-N HMDB33941 69236;4971 InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17-/m0/s1 C08449 cpd05359 MNXM725114 Falcarinol Falcarinol C17H24O 244 ModelSEED 0 1 0 null 0 182.94 9.33658 10:13.29 10:-3.55 null null null CCCCCCC/C=C\CC#CC#C[C@@H](C=C)O UGJAEDFOKNAMQD-QXPKXGMISA-N HMDB39588 66722;81095 InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m1/s1 C08450;C17447 cpd05360 MNXM53084 Falcarinone Falcarinone C17H22O 242 ModelSEED 0 1 0 null 0 189.41 9.3393 9:19.94 10:-6.47 null null null CCCCCCC/C=C\CC#CC#CC(=O)C=C UQEBOJRXTNLPKZ-KHPPLWFESA-N HMDB33693 4973 InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11H,2-3,5-9,12H2,1H3/b11-10- C08451 cpd05361 MNXM724822 Ichthyotherol Ichthyotherol C12H14O2 190 ModelSEED 0 1 0 null 0 129.47 9.37708 6:14.3 3:-3.09;6:-3.1 null null null CC#CC#CC#C/C=C/[C@@H]1OCCC[C@H]1O DTZGSVQZSHOFEV-FIRGKKCLSA-N 5861 InChI=1S/C12H14O2/c1-2-3-4-5-6-9-12-11(13)8-7-10-14-12/h6,9,11-13H,7-8,10H2,1H3/b9-6+/t11-,12+/m1/s1 C08452;C13687 cpd05362 MNXM59628 Lachnophyllum ester Lachnophyllum ester C11H12O2 176 ModelSEED 0 1 0 null 0 111.09 9.3095 6:-6.83 null null null CCCC#CC#C/C=C/C(=O)OC LWONXTYZMYZRSU-MDZDMXLPSA-N 6347 InChI=1S/C11H12O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,3-4H2,1-2H3/b10-9+ C08453 cpd05363 MNXM31474 (E,E,E)-N-(2-Methylpropyl)hexadeca-2,6,8-trien-10-ynamide (E,E,E)-N-(2-Methylpropyl)hexadeca-2,6,8-trien-10-ynamide C20H31NO 301 ModelSEED 0 1 0 null 0 126.9 4.97975 5:16.26 5:-0.19 null null null CCCCCC#C/C=C/C=C/CC/C=C/C(=O)NCC(C)C OIPHBJBKSAKTTI-IVZWYUIFSA-N 282 InChI=1S/C20H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h10-13,16-17,19H,4-7,14-15,18H2,1-3H3,(H,21,22)/b11-10+,13-12+,17-16+ C08454 cpd05364 MNXM62731 Mycosinol Mycosinol C13H10O3 214 ModelSEED 0 1 0 null 0 122.92 10.2379 7:12.98 7:-3.68;5:-6.64;3:-7.72 null null null CC#CC#C/C=C/1\C=CC2(O1)OC=C[CH]2O FZRGCIPZQGXDCM-IZZDOVSWSA-N 7038 InChI=1S/C13H10O3/c1-2-3-4-5-6-11-7-9-13(16-11)12(14)8-10-15-13/h6-10,12,14H,1H3/b11-6+ C08455 cpd05365 MNXM75005 Phenylheptatriyne Phenylheptatriyne C13H8 164 ModelSEED 0 1 0 null 0 281.23 13.9688 null null null CC#CC#CC#Cc1ccccc1 ACKWHAMNCLDPRO-UHFFFAOYSA-N 671 InChI=1S/C13H8/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,1H3 C08456 cpd05366 MNXM32981 1-Phenyl-5-heptene-1,3-diyne 1-Phenyl-5-heptene-1,3-diyne C13H10 166 ModelSEED 0 1 0 null 0 223.63 9.36562 null null null C/C=C/C#CC#Cc1ccccc1 OQOPFMDMSRLRRH-NSCUHMNNSA-N 668 InChI=1S/C13H10/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h2-3,6,8-9,11-12H,1H3/b3-2+ C08457 cpd05367 MNXM81372 Safynol Safynol C13H12O2 200 ModelSEED 0 1 0 null 0 220.85 13.9574 9:14.15;11:15.72 9:-3.12;11:-2.88 null null null C/C=C/C#CC#CC#C/C=C/[C@H](CO)O GVCJUCQUVWZELI-BJGIVKRHSA-N HMDB36460 8995 InChI=1S/C13H12O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,10-11,13-15H,12H2,1H3/b3-2+,11-10+/t13-/m0/s1 C08458 cpd05368 MNXM161290 Stearolic acid Stearolic acid C18H31O2 279 ModelSEED -1 1 0 null 0 19.13 4.80258 15:4.76 null null null CCCCCCCCC#CCCCCCCCC(=O)[O-] RGTIBVZDHOMOKC-UHFFFAOYSA-M 28801;20840;9255 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-8,11-17H2,1H3,(H,19,20)/p-1 C08459 cpd05369 MNXM34321 Terthiophene Terthiophene C12H8S3 248 ModelSEED 0 1 0 null 0 110.79 3.62095 13:-8.76;6:-8.13 null null null c1csc(c1)c1ccc(s1)c1cccs1 KXSFECAJUBPPFE-UHFFFAOYSA-N 10335;50077 InChI=1S/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8H C08460 cpd05370 MNXM86937 Thiarubrine A Thiarubrine A C13H8S2 228 ModelSEED 0 1 0 null 0 302.56 14.0346 null null null CC#CC1=CC=C(SS1)C#CC#CC=C XZHCLKKXXPKULI-UHFFFAOYSA-N 9538 InChI=1S/C13H8S2/c1-3-5-6-7-9-13-11-10-12(8-4-2)14-15-13/h3,10-11H,1H2,2H3 C08461 cpd05371 MNXM86938 Thiarubrine B Thiarubrine B C13H8S2 228 ModelSEED 0 1 0 null 0 302.56 14.0346 null null null CC#CC#CC1=CC=C(SS1)C#CC=C BXWWIWROJFOGMW-UHFFFAOYSA-N 9539 InChI=1S/C13H8S2/c1-3-5-7-9-13-11-10-12(14-15-13)8-6-4-2/h4,10-11H,2H2,1H3 C08462 cpd05372 MNXM87691 Triacetylene Triacetylene C6H2 74 ModelSEED 0 1 0 null 0 291.48 13.2942 null null null C#CC#CC#C MZHROOGPARRVHS-UHFFFAOYSA-N 9662 InChI=1S/C6H2/c1-3-5-6-4-2/h1-2H C08463 cpd05373 MNXM33017 1-Tridecene-3,5,7,9,11-pentayne 1-Tridecene-3,5,7,9,11-pentayne C13H6 162 ModelSEED 0 1 0 null 0 435.7 23.2197 null null null C=CC#CC#CC#CC#CC#CC KKBHBCOJHHCOCL-UHFFFAOYSA-N HMDB35400 9699 InChI=1S/C13H6/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1H2,2H3 C08464 cpd05374 MNXM89103 Wyerone Wyerone C15H14O4 258 ModelSEED 0 1 0 null 0 18.87 4.99344 8:-9.64;2:-4.36;16:-7.65 null null null CC/C=C\C#CC(=O)c1ccc(o1)/C=C/C(=O)OC NQZCQIDFBYCBAU-JHGYFVHDSA-N HMDB30947 10045 InChI=1S/C15H14O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h4-5,8-11H,3H2,1-2H3/b5-4-,11-9+ C08465 cpd05375 MNXM89104 Wyerone acid Wyerone acid C14H11O4 243 ModelSEED -1 1 0 null 0 14.72 4.97323 15:2.7 8:-9.63;2:-4.36 null null null CC/C=C\C#CC(=O)c1ccc(o1)/C=C/C(=O)[O-] ZLZFXXJOALTVDA-JWAQTBJPSA-M 10046 InChI=1S/C14H12O4/c1-2-3-4-5-6-12(15)13-9-7-11(18-13)8-10-14(16)17/h3-4,7-10H,2H2,1H3,(H,16,17)/p-1/b4-3-,10-8+ C08466 cpd05376 MNXM42806 Asimicin Asimicin C37H66O7 622 ModelSEED 0 1 0 null 0 -172.83 3.12657 37:15.52;16:14.49;14:13.97;43:15 3:-2.85;16:-3.09;14:-3.09;5:-3.66;42:-6.89;37:-2.71 null null null CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCC[C@@H](CC1=C[C@@H](OC1=O)C)O)O)O MBABCNBNDNGODA-WGCJABNLSA-N 2874 InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30-,31+,32+,33+,34+,35+,36+/m0/s1 C08467 cpd05377 MNXM40150 Acremoauxin A Acremoauxin A C16H21NO6 323 ModelSEED 0 1 0 null 0 -163.74 1.80572 7:16.25;22:13.1;23:15.68;20:14.94;18:14.05 2:-8.58;14:-7.11;20:-3.49;18:-3.37;23:-2.9;22:-3.36 null null null OC[C@H]([C@H]([C@@H](COC(=O)[C@@H](c1c[nH]c2c1cccc2)C)O)O)O YBXVDDODTFXOHM-SEWBAHNZSA-N 2431 InChI=1S/C16H21NO6/c1-9(11-6-17-12-5-3-2-4-10(11)12)16(22)23-8-14(20)15(21)13(19)7-18/h2-6,9,13-15,17-21H,7-8H2,1H3/t9-,13-,14-,15-/m1/s1 C08468 cpd05378 MNXM16153 Aristolochic acid Aristolochic acid C17H10NO7 340 ModelSEED -1 1 0 null 0 10000000 10000000 21:3.32 17:-7.25;24:-6.31;10:-9.39 null null null COc1cccc2c1cc(N(=O)=O)c1c2c2OCOc2cc1C(=O)[O-] BBFQZRXNYIEMAW-UHFFFAOYSA-M 2825 InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)/p-1 C08469 cpd05379 MNXM44910 Bullatacinone Bullatacinone C37H66O7 622 ModelSEED 0 1 0 null 0 -175.4 3.22478 38:17.46;16:14.64;14:14.04 3:-2.85;16:-3.09;14:-3.09;41:-7.09;5:-3.66 null null null CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCC[C@@H]1C[C@H](C(=O)O1)CC(=O)C)O)O KGGVWMAPBXIMEM-ZRTAFWODSA-N 3212 InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30-27-29(26-28(2)38)37(41)42-30/h29-36,39-40H,3-27H2,1-2H3/t29-,30-,31+,32-,33-,34-,35-,36-/m1/s1 C08470 cpd05380 MNXM46228 Chalcogran Chalcogran C9H16O2 156 ModelSEED 0 1 0 null 0 -58.38 3.74524 5:-3.56;2:-5.49 null null null CC[C@H]1CC[C@]2(O1)CCCO2 DCWKALWZHORJAO-DTWKUNHWSA-N 3570 InChI=1S/C9H16O2/c1-2-8-4-6-9(11-8)5-3-7-10-9/h8H,2-7H2,1H3/t8-,9+/m0/s1 C08471 cpd05381 MNXM723614 Avenanthramide A Avenanthramide A C16H12NO5 298 ModelSEED -1 1 0 null 0 -111.36 2.13823 3:15.9;14:9.76;22:9.15;10:3.31 14:-5.98;22:-5.95;3:-0.63 null null null Oc1ccc(cc1)/C=C/C(=O)Nc1ccc(cc1C(=O)[O-])O QGUMNWHANDITDB-FPYGCLRLSA-M HMDB38577 2939 InChI=1S/C16H13NO5/c18-11-4-1-10(2-5-11)3-8-15(20)17-14-7-6-12(19)9-13(14)16(21)22/h1-9,18-19H,(H,17,20)(H,21,22)/p-1/b8-3+ C08472 cpd05382 MNXM46729 Cibarian Cibarian C12H18N2O12 382 ModelSEED 0 1 0 null 0 10000000 10000000 16:5.25;23:5.85;14:13.56;7:12.65;11:14.93 7:-3.74;11:-3.51;2:-4.12;14:-3.49;13:-7.63;20:-6.95 null null null O=C(OC[C@H]1O[C@@H](OC(=O)C[CH-]N(=O)=O)[C@@H]([C@H]([C@@H]1O)O)O)C[CH-]N(=O)=O YWKUIHKOXFPGFG-JPXBYFMYSA-N 3692 InChI=1S/C12H16N2O12/c15-7(1-3-13(20)21)24-5-6-9(17)10(18)11(19)12(25-6)26-8(16)2-4-14(22)23/h3-4,6,9-12,17-19H,1-2,5H2/q-2/t6-,9-,10+,11-,12+/m1/s1 C08473 cpd05383 MNXM47669 Coronarian Coronarian C12H18N2O12 382 ModelSEED 0 1 0 null 0 10000000 10000000 15:5.29;8:11.62;6:14.44;23:5.89;11:13.13 8:-4.27;7:-4.09;11:-3.5;13:-7.42;22:-6.81;6:-3.52 null null null O=C(OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)C[CH-]N(=O)=O)C[CH-]N(=O)=O QBVZTIGPXBHMAD-JPXBYFMYSA-N 3886 InChI=1S/C12H16N2O12/c15-7(1-3-13(20)21)24-5-6-9(17)10(18)11(12(19)25-6)26-8(16)2-4-14(22)23/h3-4,6,9-12,17-19H,1-2,5H2/q-2/t6-,9-,10+,11-,12+/m1/s1 C08474 cpd05384 MNXM47864 Cucumopine Cucumopine C11H10N3O6 280 ModelSEED -3 1 0 null 0 -174.43 2.29377 17:2.65;19:3.62;7:12.2;10:1.96 3:7.01;13:5.53 null null null [O-]C(=O)CC[C@@]1(N[C@@H](Cc2c1nc[nH]2)C(=O)[O-])C(=O)[O-] XGCZNSAJOHDWQS-KGFZYKRKSA-L 3937 InChI=1S/C11H13N3O6/c15-7(16)1-2-11(10(19)20)8-5(12-4-13-8)3-6(14-11)9(17)18/h4,6,14H,1-3H2,(H,12,13)(H,15,16)(H,17,18)(H,19,20)/p-2/t6-,11-/m0/s1 C08475 cpd05385 MNXM46266 Chelidonic acid Chelidonic acid C7H2O6 182 ModelSEED -2 1 0 null 0 -198.78 1.65449 7:1.96;12:2.69;3:18.15 null null null [O-]C(=O)c1oc(cc(=O)c1)C(=O)[O-] PBAYDYUZOSNJGU-UHFFFAOYSA-L 3586 InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)/p-2 C08476 CPD0-1272 cpd05386 MNXM50351 Dianthalexin Dianthalexin C14H9NO3 239 ModelSEED 0 1 0 null 0 -36.59 2.19575 13:7.98 13:-6.12;3:-2.62 null null null [O-]c1ccc2c(c1)nc(oc2=O)c1ccccc1 MPLDCQODSRHTBW-UHFFFAOYSA-M 4491 InChI=1S/C14H9NO3/c16-10-6-7-11-12(8-10)15-13(18-14(11)17)9-4-2-1-3-5-9/h1-8,16H/p-1 C08477 cpd05387 MNXM50352 Dianthramine Dianthramine C14H9NO6 287 ModelSEED -2 1 0 null 0 -170.52 2.20481 14:9.54;10:3.79;19:4.4;21:10.14 21:-6.08;14:-6.08 null null null [O-]C(=O)c1ccc(cc1Nc1cc(O)ccc1C(=O)[O-])O SVZLTRRSGWXPBL-UHFFFAOYSA-L 4492 InChI=1S/C14H11NO6/c16-7-1-3-9(13(18)19)11(5-7)15-12-6-8(17)2-4-10(12)14(20)21/h1-6,15-17H,(H,18,19)(H,20,21)/p-2 C08478 cpd05389 MNXM4620 Indican Indican C14H17NO6 295 ModelSEED 0 1 0 null 0 -142.33 2.19532 20:13.53;21:15.11;16:12.65;7:15.84;19:14.57 16:-3.74;5:-8.73;19:-3.51;20:-3.49;12:-4.11;21:-2.9 null null null OC[C@H]1O[CH](Oc2c[nH]c3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O XVARCVCWNFACQC-RKQHYHRCSA-N 16700;14438;5895 InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11-,12+,13-,14-/m1/s1 C08481 INDICAN cpd05390 MNXM30096 Cucurbic acid Cucurbic acid C12H19O3 211 ModelSEED -1 1 0 null 0 -76.91 1.00382 12:4.85;8:19 8:-1.05 null null null CC/C=C\C[C@@H]1[C@@H](O)CC[C@@H]1CC(=O)[O-] LYSGIJUGUGJIPS-UOMVISFLSA-M HMDB29388 18446 InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-11,13H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10+,11+/m1/s1 C08482 cpd05391 MNXM33368 Cornexistin Cornexistin C16H20O6 308 ModelSEED 0 1 0 null 0 10000000 10000000 21:14.44;18:16.37;14:13.25 10:-9.56;14:-3.54;19:-8.03;12:-6.83;21:-3.04 null null null CCC[C-]1[C@H](O)C(=O)C[C@@H](/C(=C\C)/CC2=C1C(=O)OC2=O)O ILMHTGUGRLGMCR-LRIVTRFWSA-N 756 InChI=1S/C16H20O6/c1-3-5-9-13-10(15(20)22-16(13)21)6-8(4-2)11(17)7-12(18)14(9)19/h4,9,11,14,17,19H,3,5-7H2,1-2H3/b8-4-/t9-,11+,14+/m1/s1 C08483 cpd05392 MNXM52407 Epoxymurin-A Epoxymurin-A C35H62O3 530 ModelSEED 0 1 0 null 0 -1.27 3.10818 33:15.12 35:-6.88;3:-3.15 null null null CCCCCCCCCCCC/C=C\CC[CH]1O[CH]1CCCCCCCCCCCCC1=C[CH](OC1=O)C BUQYQSMGNYBXDM-QOCHGBHMSA-N HMDB40920 4813 InChI=1S/C35H62O3/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-25-28-33-34(38-33)29-26-23-20-17-14-13-15-18-21-24-27-32-30-31(2)37-35(32)36/h19,22,30-31,33-34H,3-18,20-21,23-29H2,1-2H3/b22-19- C08484 cpd05393 MNXM34686 2-(4-Methoxyphenethyl)chromone 2-(4-Methoxyphenethyl)chromone C18H16O3 280 ModelSEED 0 1 0 null 0 -6.37 2.1706 7:14.78 20:-6.2;8:-7.6 null null null COc1ccc(cc1)CCc1cc(=O)c2c(o1)cccc2 ZQBJPQZBIGVILA-UHFFFAOYSA-N 969 InChI=1S/C18H16O3/c1-20-14-9-6-13(7-10-14)8-11-15-12-17(19)16-4-2-3-5-18(16)21-15/h2-7,9-10,12H,8,11H2,1H3 C08485 cpd05394 MNXM724652 Ethyl(E,Z)-decadienoate Ethyl(E,Z)-decadienoate C12H20O2 196 ModelSEED 0 1 0 null 0 -29.67 1.26036 6:-6.81 null null null CCCCC/C=C\C=C\C(=O)OCC OPCRGEVPIBLWAY-QNRZBPGKSA-N HMDB36599 4896 InChI=1S/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-11H,3-7H2,1-2H3/b9-8-,11-10+ C08486 cpd05395 MNXM52799 Ethyl tiglate Ethyl tiglate C7H12O2 128 ModelSEED 0 1 0 null 0 -57.68 0.75108 4:-6.84 null null null CCOC(=O)/C(=C/C)/C OAPHLAAOJMTMLY-GQCTYLIASA-N HMDB38962 4892 InChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3/b6-4+ C08487 cpd05396 MNXM54969 Giganin Giganin C35H62O6 578 ModelSEED 0 1 0 null 0 -115.31 2.43992 18:18.58;28:15.72;26:13.97;11:15.24;5:14.79 28:-3.09;26:-3.09;7:-6.89;18:-1.23;11:-2.71 null null null CCCCCCCCCCCCCC[C@H]([C@@H](CC/C=C\CC[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O QPTTZJGEMWSFBF-PWGGRABESA-N 5350 InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-10-11-12-13-20-25-33(38)34(39)26-21-15-14-17-22-31(36)23-18-16-19-24-32(37)28-30-27-29(2)41-35(30)40/h14-15,27,29,31-34,36-39H,3-13,16-26,28H2,1-2H3/b15-14-/t29-,31-,32+,33+,34+/m0/s1 C08488 cpd05397 MNXM31922 (Z)-3,5-Hexadienyl butyrate (Z)-3,5-Hexadienyl butyrate C10H16O2 168 ModelSEED 0 1 0 null 0 -32.02 1.05512 4:-7.03 null null null CCCC(=O)OCC/C=C\C=C USOPMHKCANPDTP-WAYWQWQTSA-N 453 InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-6H,1,4,7-9H2,2H3/b6-5- C08489 cpd05398 MNXM58525 Jasmone Jasmone C11H16O 164 ModelSEED 0 1 0 null 0 19.65 1.10621 8:-4.78 null null null CC/C=C\CC1=C(C)CCC1=O XMLSXPIVAXONDL-PLNGDYQASA-N HMDB35601 6084 InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4- C08490 cpd05399 MNXM2684 Jasmonate Jasmonate C12H17O3 209 ModelSEED -1 1 0 null 0 -70.35 0.918565 12:4.71 8:-7.42 null null null CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)[O-] ZNJFBWYDHIGLCU-HWKXXFMVSA-M HMDB32797 136184;18292;14486;18487;95;58431 InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10-/m1/s1 C08491 CPD-734;Jasmonic-Acids cpd05400 MNXM3399 3-Hexenol 3-Hexenol C6H12O 100 ModelSEED 0 1 0 null 0 -14.69 0.575667 7:16.79 7:-2.02 null null null OCC/C=C\CC UFLHIIWVXFIJGU-ARJAWSKDSA-N HMDB30003 28857;20029;6398 InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3- C08492 CIS-3-HEXENOL cpd05401 MNXM7444 Indole-3-carbaldehyde Indole-3-carbaldehyde C9H7NO 145 ModelSEED 0 1 0 null 0 25.7 1.5798 5:13.54 11:-7.25 null null null O=Cc1c[nH]c2c1cccc2 OLNJUISKUQQNIM-UHFFFAOYSA-N HMDB29737 28238;24807;5909 InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H C08493 INDOLE-3-CARBOXALDEHYDE cpd05402 MNXM58359 Isotan B Isotan B C14H15NO7 309 ModelSEED 0 1 0 null 0 -196.94 2.06421 18:13.02;21:14.1;22:14.62;7:15.14;20:10.74 18:-3.57;22:-3.34;20:-4.66;14:-4.52;13:-7.98;21:-3.85 null null null OC[C@@]1(O)O[CH]([C@H]([C@@H]1O)O)C(=O)OC1=NCc2c1cccc2 KGXOHVOUKNLUNP-VFJKSUPXSA-N 6063 InChI=1S/C14H15NO7/c16-6-14(20)12(18)10(17)11(22-14)13(19)21-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-12,15-18,20H,6H2/t10-,11?,12+,14-/m1/s1 C08494 cpd05403 MNXM58952 Karakin Karakin C15H21N3O15 483 ModelSEED 0 1 0 null 0 10000000 10000000 19:5.08;30:6.04;20:5.56;10:13.07;15:14.4 17:-7.41;3:-4.12;15:-3.5;25:-6.81;10:-3.52 null null null O=C(OC[C@H]1O[C@@H](OC(=O)C[CH-]N(=O)=O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)C[CH-]N(=O)=O)C[CH-]N(=O)=O GVFPUTPGZAGJLN-WMNSZERYSA-N 6112 InChI=1S/C15H18N3O15/c19-9(1-4-16(24)25)30-7-8-12(22)13(23)14(32-10(20)2-5-17(26)27)15(31-8)33-11(21)3-6-18(28)29/h4-6,8,12-15,22-23H,1-3,7H2/q-3/t8-,12-,13+,14-,15+/m1/s1 C08495 cpd05404 MNXM60706 Lycomarasmine Lycomarasmine C9H13N3O7 275 ModelSEED -2 1 0 null 0 -258.49 1.26972 16:1;7:2.2;18:4.29;13:15.72 3:5.25;5:9.36;13:-0.92 null null null NC(=O)CN[CH](C(=O)[O-])C[NH2+][C@H](C(=O)[O-])CC(=O)[O-] YRSDOJQPYZOCMY-ROLXFIACSA-L 6594 InChI=1S/C9H15N3O7/c10-6(13)3-12-5(9(18)19)2-11-4(8(16)17)1-7(14)15/h4-5,11-12H,1-3H2,(H2,10,13)(H,14,15)(H,16,17)(H,18,19)/p-2/t4-,5?/m0/s1 C08496 cpd05405 MNXM4292 Leaf aldehyde Leaf aldehyde C6H10O 98 ModelSEED 0 1 0 null 0 -6.76 0.601222 3:15.77 7:-4.2 null null null CCC/C=C/C=O MBDOYVRWFFCFHM-SNAWJCMRSA-N HMDB31496 19591;28913;18539;6399 InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+ C08497 TRANS-2-HEXENAL cpd05406 MNXM724898 Lilac aldehyde Lilac aldehyde C10H16O2 168 ModelSEED 0 1 0 null 0 -31.18 1.23872 4:13.96 2:-3.23;11:-7.14 null null null O=C[C@@H]([C@@H]1CC[C@@](O1)(C)C=C)C YPZQHCLBLRWNMJ-UHFFFAOYSA-N HMDB32434 25038;27733;6460 InChI=1S/C10H16O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,7-9H,1,5-6H2,2-3H3 C08498 cpd05407 MNXM7924 Nona-2,6-dienal Nona-2,6-dienal C9H14O 138 ModelSEED 0 1 0 null 0 20.46 1.05013 6:15.72 10:-4.23 null null null CC/C=C\CC/C=C/C=O HZYHMHHBBBSGHB-ODYTWBPASA-N HMDB33857 7610 InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7+ C08499 cpd05408 MNXM54321 gamma-Nonalactone gamma-Nonalactone C9H16O2 156 ModelSEED 0 1 0 null 0 -56.97 1.02239 8:-7.04 null null null CCCCC[C@H]1CCC(=O)O1 OALYTRUKMRCXNH-QMMMGPOBSA-N 10575 InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3/t8-/m0/s1 C08501 cpd05409 MNXM67632 Parasorbic acid Parasorbic acid C6H8O2 112 ModelSEED 0 1 0 null 0 -51.26 1.06767 7:-6.8 null null null C[C@H]1CC=CC(=O)O1 DYNKRGCMLGUEMN-YFKPBYRVSA-N 7926 InChI=1S/C6H8O2/c1-5-3-2-4-6(7)8-5/h2,4-5H,3H2,1H3/t5-/m0/s1 C08502 cpd05410 MNXM76646 Pinolidoxin Pinolidoxin C18H26O6 338 ModelSEED 0 1 0 null 0 10000000 10000000 9:19.59;12:14.78;7:13.33 7:-3.47;12:-3.28;10:-7.55;20:-6.73 null null null CCC[CH]1OC(=O)[CH](CCC=C[CH]([CH]1O)O)OC(=O)/C=C/C=C/C TXPRZPDVUZCNLB-YECGNMMBSA-N 8223 InChI=1S/C18H26O6/c1-3-5-6-12-16(20)23-15-11-8-7-10-13(19)17(21)14(9-4-2)24-18(15)22/h3,5-7,10,12-15,17,19,21H,4,8-9,11H2,1-2H3/b5-3+,10-7+,12-6+ C08503 cpd05411 MNXM60901 Macrozamin Macrozamin C13H24N2O11 384 ModelSEED 0 1 0 null 0 10000000 10000000 11:15.28;7:13.42;23:14.71;26:13.92;13:12.89;19:12.37 19:-3.74;11:-3.51;23:-3.51;7:-3.49;26:-3.37;25:4.16 null null null O[C@@H]1[C@@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)OC/N=N(\O)/C DQCANINXHQSIAW-PIPPMKSRSA-N 6628 InChI=1S/C13H24N2O11/c1-15(22)14-4-25-13-11(21)9(19)8(18)6(26-13)3-24-12-10(20)7(17)5(16)2-23-12/h5-13,16-21H,2-4H2,1H3/b15-14-/t5-,6-,7+,8-,9+,10-,11-,12+,13-/m1/s1 C08504 cpd05412 MNXM79779 Purpureacin-1 Purpureacin-1 C37H66O8 638 ModelSEED 0 1 0 null 0 -210.87 3.12247 44:15.06;12:14.64;16:13.82;38:15.55;8:14.26 8:-3.09;16:-3.09;12:-3.09;18:-2.8;2:-3.41;38:-2.71 null null null CCCCCCCCCC[CH]([CH]1CC[CH](O1)[CH](CC[CH]([CH]1CC[CH](O1)CCCCCCC[CH](CC1=C[CH](OC1=O)C)O)O)O)O HKMBLJVHVBJAIH-UHFFFAOYSA-N HMDB34739 8643 InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(39)35-23-24-36(45-35)33(41)21-20-32(40)34-22-19-30(44-34)17-14-11-9-10-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3 C08505 cpd05413 MNXM61676 Methoxybrassinin Methoxybrassinin C12H14N2OS2 266 ModelSEED 0 1 0 null 0 10000000 10000000 12:7.91 12:-1.2;10:-5.07 null null null CSC(=S)NCc1cn(c2c1cccc2)OC KFZBENSULWNJKD-UHFFFAOYSA-N HMDB33351 6841 InChI=1S/C12H14N2OS2/c1-15-14-8-9(7-13-12(16)17-2)10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,13,16) C08506 cpd05414 MNXM62225 Miserotoxin Miserotoxin C9H17NO8 267 ModelSEED 0 1 0 null 0 10000000 10000000 15:7.56;14:15.2;7:12.65;11:14.6;13:13.54 7:-3.74;4:-3.63;11:-3.51;13:-3.49;2:-5.6;14:-2.9 null null null OC[C@H]1O[C@@H](OCCCN(=O)=O)[C@@H]([C@H]([C@@H]1O)O)O JDJSHLXEHWCLEP-SYHAXYEDSA-N 6951 InChI=1S/C9H17NO8/c11-4-5-6(12)7(13)8(14)9(18-5)17-3-1-2-10(15)16/h5-9,11-14H,1-4H2/t5-,6-,7+,8-,9-/m1/s1 C08507 cpd05415 MNXM3248 Nopaline Nopaline C11H19N4O6 303 ModelSEED -1 1 0 null 0 -219.45 1.87248 15:3.77;13:3.11;7:2.5 18:-0.45;21:12.08;2:8.63 null null null null LMKYZBGVKHTLTN-NKWVEPMBSA-M 17249;12630;21809;4216;7365;7620;58074 InChI=1S/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/p-1/t6-,7+/m0/s1 C01682 nop CPD-308 cpd05416 MNXM79791 Putaminoxin Putaminoxin C12H20O3 212 ModelSEED 0 1 0 null 0 10000000 10000000 15:17.77 9:-7.04;15:-1.59 null null null CCC[CH]1CC=C[C@@H](O)CCCC(=O)O1 SQAZDQDTNRHIGZ-QGXXYDBCSA-N 8648 InChI=1S/C12H20O3/c1-2-5-11-8-3-6-10(13)7-4-9-12(14)15-11/h3,6,10-11,13H,2,4-5,7-9H2,1H3/b6-3+/t10-,11?/m1/s1 C08509 cpd05417 MNXM81186 Ruscopine Ruscopine C16H28N4O2 308 ModelSEED 2 1 0 null 0 -3.48 3.21923 15:-7.47;19:11.53;22:12.19;20:-7.95;6:-6.21;4:-7.01 null null null COc1cc(CC[CH](NC=[NH2+])CCCNC=[NH2+])ccc1OC JVNVHIPXYJPRRV-UHFFFAOYSA-P 8914 InChI=1S/C16H26N4O2/c1-21-15-8-6-13(10-16(15)22-2)5-7-14(20-12-18)4-3-9-19-11-17/h6,8,10-12,14H,3-5,7,9H2,1-2H3,(H2,17,19)(H2,18,20)/p+2 C08510 cpd05418 MNXM83589 Tenuazonic acid Tenuazonic acid C10H15NO3 197 ModelSEED 0 1 0 null 0 -91.29 1.04988 5:2.29;3:15.88 3:-4.16;14:-7.53;6:-8.6 null null null CC[C@@H]([C@@H]1NC(=O)/C(=C(/C)\[O-])/C1=O)C RMVICHDKDSPVFL-XNCJUZBTSA-N HMDB36074 9440 InChI=1S/C10H14NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8H,4H2,1-3H3,(H,11,14)/q-1/t5-,8-/m0/s1 C08511 CPD-19688 cpd05419 MNXM80599 Ranunculin Ranunculin C11H16O8 276 ModelSEED 0 1 0 null 0 -249.15 1.99121 12:14.15;11:14.71;13:13.47;14:15.24;7:12.64 7:-3.74;11:-3.51;2:-5.61;13:-3.49;14:-2.9;4:-3.7 null null null OC[C@H]1O[C@@H](OCC2=CCC(=O)O2)[C@@H]([C@H]([C@@H]1O)O)O KZWZRPMBQPEYHY-WVTGURRWSA-N 8778 InChI=1S/C11H15O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,6,8-12,14-16H,3-4H2/q-1/t6-,8-,9+,10-,11-/m1/s1 C08512 cpd05420 MNXM40086 Acetylcaranine Acetylcaranine C18H19NO4 313 ModelSEED 0 1 0 null 0 10000000 10000000 19:-7.37;21:-6.77;5:7.19;22:-9.3 null null null CC(=O)O[C@@H]1CC=C2[C@@H]3[C@@H]1c1cc4OCOc4cc1C[NH+]3CC2 SEWQEQSXDGJDGG-ZTFGCOKTSA-O 2415 InChI=1S/C18H19NO4/c1-10(20)23-14-3-2-11-4-5-19-8-12-6-15-16(22-9-21-15)7-13(12)17(14)18(11)19/h2,6-7,14,17-18H,3-5,8-9H2,1H3/p+1/t14-,17-,18-/m1/s1 C08513 cpd05421 MNXM36316 3-Acetylnerbowdine 3-Acetylnerbowdine C19H23NO6 361 ModelSEED 0 1 0 null 0 10000000 10000000 12:14.5 12:-3.02;26:-7.14;19:-7.77;18:-6.58;8:6.62 null null null COc1c2OCOc2cc2c1C[NH+]1CC[C@]32[C@H]1C[C@H](C[C@H]3O)OC(=O)C BSVABPABKQCTBP-GZJVQYRHSA-O 1446 InChI=1S/C19H23NO6/c1-10(21)26-11-5-15-19(16(22)6-11)3-4-20(15)8-12-13(19)7-14-18(17(12)23-2)25-9-24-14/h7,11,15-16,22H,3-6,8-9H2,1-2H3/p+1/t11-,15-,16-,19+/m1/s1 C08514 cpd05422 MNXM40540 Albomaculine Albomaculine C19H23NO5 345 ModelSEED 0 1 0 null 0 -52.83 3.46583 22:-8.55;17:-6.36;11:7.75;16:-7.02;15:-7.65 null null null COc1cc2c(c(c1OC)OC)C(=O)O[C@H]1[C@@H]2[C@H]2C(=CC1)CC[NH+]2C OXFLPPXWFHSXSK-XNRPHZJLSA-O 2548 InChI=1S/C19H23NO5/c1-20-8-7-10-5-6-12-14(16(10)20)11-9-13(22-2)17(23-3)18(24-4)15(11)19(21)25-12/h5,9,12,14,16H,6-8H2,1-4H3/p+1/t12-,14-,16-/m1/s1 C08515 cpd05423 MNXM41717 Amaryllisine Amaryllisine C18H23NO4 317 ModelSEED 0 1 0 null 0 10000000 10000000 18:9.55 20:-7.89;19:-3.05;8:7;18:-5.17;17:-6.66 null null null CO[C@H]1C=C[C@@]23[C@@H](C1)[NH+](CC2)Cc1c3cc(O)c(c1OC)OC FADGQBPUPGSTJB-GEWABHDNSA-O 2623 InChI=1S/C18H23NO4/c1-21-11-4-5-18-6-7-19(15(18)8-11)10-12-13(18)9-14(20)17(23-3)16(12)22-2/h4-5,9,11,15,20H,6-8,10H2,1-3H3/p+1/t11-,15-,18+/m0/s1 C08516 cpd05424 MNXM41724 Ambelline Ambelline C18H21NO5 331 ModelSEED 0 1 0 null 0 10000000 10000000 11:14.25 8:6.81;18:-6.78;20:-3.05;19:-7.7;11:-3.13 null null null CO[C@H]1C=C[C@@]23[C@@H](C1)[NH+](Cc1c3cc3OCOc3c1OC)C[C@@H]2O QAHZAHIPKNLGAS-KZRPXEQKSA-O 2626 InChI=1S/C18H21NO5/c1-21-10-3-4-18-12-6-13-17(24-9-23-13)16(22-2)11(12)7-19(8-15(18)20)14(18)5-10/h3-4,6,10,14-15,20H,5,7-9H2,1-2H3/p+1/t10-,14+,15-,18+/m0/s1 C08517 cpd05425 MNXM43406 Belladine Belladine C19H26NO3 316 ModelSEED 1 1 0 null 0 5.42 2.56199 22:-6.24;9:-7.97;12:-6.89;7:9.13 null null null COc1ccc(cc1)CC[NH+](Cc1ccc(c(c1)OC)OC)C LTXRLUQBZWBCGH-UHFFFAOYSA-O 3005 InChI=1S/C19H25NO3/c1-20(12-11-15-5-8-17(21-2)9-6-15)14-16-7-10-18(22-3)19(13-16)23-4/h5-10,13H,11-12,14H2,1-4H3/p+1 C08518 cpd05426 MNXM44852 Brunsvigine Brunsvigine C16H17NO4 287 ModelSEED 0 1 0 null 0 10000000 10000000 19:15.19;16:13.78 9:6.66;19:-3.12;18:-7.11;20:-9.3;16:-3.26 null null null O[C@H]1C=C2[C@H]3C[NH+]([C@H]2C[C@H]1O)Cc1c3cc2OCOc2c1 JKZMYBLUKAMPKM-XDQVBPFNSA-O 3196 InChI=1S/C16H17NO4/c18-13-2-10-11-6-17(12(10)4-14(13)19)5-8-1-15-16(3-9(8)11)21-7-20-15/h1-3,11-14,18-19H,4-7H2/p+1/t11-,12-,13-,14+/m0/s1 C08519 cpd05427 MNXM103489 Candimine Candimine C18H19NO6 345 ModelSEED 0 1 0 null 0 -109.35 4.18238 18:13.92 18:-3.27;22:-7.97;20:-7.31;21:-6.66;8:7.4 null null null COc1c2C(=O)O[C@H]3[C@@H](c2cc2c1OCO2)[C@H]1C(=C[C@@H]3O)CC[NH+]1C OLGJGNBIBXKMJN-OBCWZRDOSA-O 70240;3351 InChI=1S/C18H19NO6/c1-19-4-3-8-5-10(20)15-12(14(8)19)9-6-11-16(24-7-23-11)17(22-2)13(9)18(21)25-15/h5-6,10,12,14-15,20H,3-4,7H2,1-2H3/p+1/t10-,12-,14+,15+/m0/s1 C08520 cpd05428 MNXM45477 Caranine Caranine C16H17NO3 271 ModelSEED 0 1 0 null 0 10000000 10000000 14:14.8 18:-9.29;19:-7.11;3:7.05;14:-2.89 null null null O[C@@H]1CC=C2[C@@H]3[C@@H]1c1cc4OCOc4cc1C[NH+]3CC2 XKYSLILSDJBMCU-DAXOMENPSA-O 3383 InChI=1S/C16H17NO3/c18-12-2-1-9-3-4-17-7-10-5-13-14(20-8-19-13)6-11(10)15(12)16(9)17/h1,5-6,12,15-16,18H,2-4,7-8H2/p+1/t12-,15-,16-/m1/s1 C08521 CPD-19463 cpd05429 MNXM45667 Caribine Caribine C19H22N2O3 326 ModelSEED 0 1 0 null 0 10000000 10000000 19:14.24 10:10.16;6:5.41;21:-9.4;19:-3.13;23:-7.21 null null null O[CH]1CN2[C@@H]3C1=C[C@@H]1CCC[NH2+][C@@H]1[C@H]3c1c(C2)cc2c(c1)OCO2 YZJARFWVCIXVDT-DVORTUFPSA-O 3417 InChI=1S/C19H22N2O3/c22-14-8-21-7-11-5-15-16(24-9-23-15)6-12(11)17-18-10(2-1-3-20-18)4-13(14)19(17)21/h4-6,10,14,17-20,22H,1-3,7-9H2/p+1/t10-,14?,17+,18-,19+/m0/s1 C08522 cpd05430 MNXM45668 Carinatine Carinatine C17H21NO4 303 ModelSEED 0 1 0 null 0 10000000 10000000 10:14.46;19:9.88;20:15.51 20:-2.63;10:-3.02;19:-5.11;5:6.94;21:-6.64 null null null OC[C@H]1C=C2CC[NH+]3[C@H]2[C@@H]([C@@H]1O)c1cc(O)c(cc1C3)OC TZJUAPRPYXCUDU-GLZXHMCRSA-O 3418 InChI=1S/C17H21NO4/c1-22-14-5-10-7-18-3-2-9-4-11(8-19)17(21)15(16(9)18)12(10)6-13(14)20/h4-6,11,15-17,19-21H,2-3,7-8H2,1H3/p+1/t11-,15+,16-,17-/m1/s1 C08523 cpd05431 MNXM45849 Cavinine Cavinine C18H21NO6 347 ModelSEED 0 1 0 null 0 10000000 10000000 13:14.23 7:-3.82;21:-7.69;10:6.81;20:-6.78;13:-3.14;18:-2.87 null null null CO[C@@H]1C[C@H]2[NH+]3Cc4c([C@@]2([C@@H]2[C@H]1O2)[C@@H](C3)O)cc1c(c4OC)OCO1 GKZWOVRDMISXTE-VGYNPPCGSA-O 3475 InChI=1S/C18H21NO6/c1-21-10-4-12-18(17-16(10)25-17)9-3-11-15(24-7-23-11)14(22-2)8(9)5-19(12)6-13(18)20/h3,10,12-13,16-17,20H,4-7H2,1-2H3/p+1/t10-,12-,13-,16+,17+,18+/m1/s1 C08524 cpd05432 MNXM47791 Crinamine Crinamine C17H19NO4 301 ModelSEED 0 1 0 null 0 10000000 10000000 11:14.26 11:-3.12;19:-3.05;8:7.17;18:-7.11;20:-9.3 null null null CO[C@H]1C=C[C@]23[C@H](C1)[NH+](C[C@@H]2O)Cc1c3cc2OCOc2c1 YGPRSGKVLATIHT-SPOWBLRKSA-O 3914 InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/p+1/t11-,15-,16-,17-/m0/s1 C08525 cpd05433 MNXM11626 Galantamine Galantamine C17H21NO3 287 ModelSEED 0 1 0 null 0 10000000 10000000 20:14.83 20:-2.88;3:8.91;13:-6.48;14:-7.75 null null null COc1ccc2c3c1O[C@@H]1[C@@]3(CC[NH+](C2)C)C=C[C@@H](C1)O ASUTZQLVASHGKV-JDFRZJQESA-O HMDB14812 42944;42935;5264 InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/p+1/t12-,14-,17-/m0/s1 C08526 CPD-19430 cpd05434 MNXM55820 Haemanthamine Haemanthamine C17H19NO4 301 ModelSEED 0 1 0 null 0 10000000 10000000 11:14.26 11:-3.12;19:-3.05;8:7.17;18:-7.11;20:-9.3 null null null CO[C@@H]1C=C[C@]23[C@H](C1)[NH+](C[C@@H]2O)Cc1c3cc2OCOc2c1 YGPRSGKVLATIHT-HSHDSVGOSA-O 5600 InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/p+1/t11-,15+,16+,17+/m1/s1 C08527 cpd05435 MNXM56534 Hippeastrine Hippeastrine C17H17NO5 315 ModelSEED 0 1 0 null 0 -84.52 4.15364 18:13.92 18:-3.27;22:-7.39;8:7.46;20:-6.75;21:-9.37 null null null C[NH+]1CCC2=C[C@@H]([C@@H]3[C@H]([C@H]12)c1cc2OCOc2cc1C(=O)O3)O DGQPIOQRPAGNGB-DANNLKNASA-O 5724 InChI=1S/C17H17NO5/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16/h4-6,11,14-16,19H,2-3,7H2,1H3/p+1/t11-,14-,15+,16+/m0/s1 C08528 cpd05436 MNXM58905 Kalbreclasine Kalbreclasine C20H23NO12 469 ModelSEED 0 1 0 null 0 -357.85 4.42086 18:14.31;22:13.16;28:12.55;14:8.14;31:14.72;32:13.66 31:-3.51;32:-3.49;10:-3.03;22:-3.48;33:-2.9;18:-3.36 null null null OC[C@H]1O[C@@H](O[C@H]2C=C3[C@H]([C@@H]([C@@H]2O)O)NC(=O)c2c3cc3OCOc3c2O)[C@@H]([C@H]([C@@H]1O)O)O SHDYPIISBMIEEN-IVALFBGTSA-N 6101 InChI=1S/C20H23NO12/c22-3-9-13(24)16(27)17(28)20(33-9)32-7-2-6-5-1-8-18(31-4-30-8)14(25)10(5)19(29)21-11(6)15(26)12(7)23/h1-2,7,9,11-13,15-17,20,22-28H,3-4H2,(H,21,29)/t7-,9+,11+,12+,13+,15-,16-,17+,20+/m0/s1 C08529 cpd05437 MNXM60715 Lycorenine Lycorenine C18H23NO4 317 ModelSEED 0 1 0 null 0 -28.71 3.29641 19:11.65 21:-6.34;8:7.86;19:-4.27;9:-4.18;20:-7.57 null null null COc1cc2c(cc1OC)[C@@H](O)O[C@H]1[C@@H]2[C@H]2C(=CC1)CC[NH+]2C VHYYSQODIQWPDO-PILAGYSTSA-O 6599 InChI=1S/C18H23NO4/c1-19-7-6-10-4-5-13-16(17(10)19)11-8-14(21-2)15(22-3)9-12(11)18(20)23-13/h4,8-9,13,16-18,20H,5-7H2,1-3H3/p+1/t13-,16-,17-,18+/m1/s1 C08530 cpd05438 MNXM60716 Lycoricidine Lycoricidine C14H13NO6 291 ModelSEED 0 1 0 null 0 -159.89 3.47321 17:13.98;21:15.29;10:13.14;18:14.54 18:-3.28;21:-3.48;19:-7.1;17:-3.36;10:-2.15;15:-9.28 null null null O[C@H]1C=C2[C@H]([C@@H]([C@@H]1O)O)NC(=O)c1c2cc2OCOc2c1 YYDLFVZOIDOGSO-KKBFJBPOSA-N 6600 InChI=1S/C14H13NO6/c16-8-1-6-5-2-9-10(21-4-20-9)3-7(5)14(19)15-11(6)13(18)12(8)17/h1-3,8,11-13,16-18H,4H2,(H,15,19)/t8-,11+,12+,13-/m0/s1 C08531 cpd05439 MNXM19118 Lycorine Lycorine C16H17NO4 287 ModelSEED 0 1 0 null 0 10000000 10000000 17:13.64;10:14.97 5:6.68;19:-9.29;20:-7.1;10:-3.26;17:-3.26 null null null O[C@H]1C=C2CC[NH+]3[C@H]2[C@@H]([C@@H]1O)c1cc2OCOc2cc1C3 XGVJWXAYKUHDOO-DANNLKNASA-O 6601 InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/p+1/t11-,14-,15+,16+/m0/s1 C08532 CPD-19438 cpd05440 MNXM107195 Narciclasine Narciclasine C14H13NO7 307 ModelSEED 0 1 0 null 0 -199.37 3.49454 10:15.5;19:13.16;18:14.16;14:8.14;22:14.94 14:-5.47;19:-3.28;10:-3.03;22:-3.48;16:-7.27;18:-3.36 null null null O[C@H]1C=C2[C@H]([C@@H]([C@@H]1O)O)NC(=O)c1c2cc2OCOc2c1O LZAZURSABQIKGB-AEKGRLRDSA-N 70169;7481 InChI=1S/C14H13NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h1-2,6,9-10,12,16-19H,3H2,(H,15,20)/t6-,9+,10+,12-/m0/s1 C08533 cpd05441 MNXM64269 Narwedine Narwedine C17H19NO3 285 ModelSEED 0 1 0 null 0 10000000 10000000 9:17.79 18:-6.64;19:-5.38;16:8.21;8:-8.18 null null null COc1ccc2c3c1O[C@@H]1[C@@]3(CC[NH+](C2)C)C=CC(=O)C1 QENVUHCAYXAROT-YOEHRIQHSA-O 7487 InChI=1S/C17H19NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,14H,7-10H2,1-2H3/p+1/t14-,17-/m0/s1 C08534 CPD-19449 cpd05442 MNXM67563 Pancratistatin Pancratistatin C14H15NO8 325 ModelSEED 0 1 0 null 0 -253.77 3.66695 21:15.16;18:8.18;10:14.56;8:15.7;16:13.79;15:12.99 10:-3.29;21:-3.48;16:-3.48;15:-3.35;8:-0.22;18:-5.46 null null null O[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H]([C@@H]1O)NC(=O)c1c2cc2OCOc2c1O VREZDOWOLGNDPW-ALTGWBOUSA-N 7906 InChI=1S/C14H15NO8/c16-8-5-3-1-4-13(23-2-22-4)9(17)6(3)14(21)15-7(5)10(18)12(20)11(8)19/h1,5,7-8,10-12,16-20H,2H2,(H,15,21)/t5-,7-,8-,10+,11+,12+/m1/s1 C08535 cpd05443 MNXM78032 Pretazettine Pretazettine C18H21NO5 331 ModelSEED 0 1 0 null 0 10000000 10000000 19:11.61 21:-3.05;10:7.01;9:-5.44;20:-7.1;22:-9.28;19:-4.28 null null null CO[C@@H]1C=C[C@]23[C@H](C1)[NH+](C)C[C@@H]2O[C@H](c1c3cc2OCOc2c1)O KLJOYDMUWKSYBP-YNBLHMCPSA-O 8402 InChI=1S/C18H21NO5/c1-19-8-16-18(4-3-10(21-2)5-15(18)19)12-7-14-13(22-9-23-14)6-11(12)17(20)24-16/h3-4,6-7,10,15-17,20H,5,8-9H2,1-2H3/p+1/t10-,15+,16+,17-,18+/m1/s1 C08536 cpd05444 MNXM4465 Amaranthin Amaranthin C30H31N2O19 723 ModelSEED -3 1 0 null 0 -553.26 4.50827 45:12.67;33:3.85;15:1.44;31:3.28;50:2.72;13:8.45 45:-3.74;49:-3.54;13:-5.27;48:-3.52 null null null OC[C@H]1O[C@@H](Oc2cc3C[C@H](/[N+](=C\CC4=CC(=N[C@@H](C4)C(=O)[O-])C(=O)[O-])/c3cc2[O-])C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O ATSKDYKYMQVTGH-POBNKHOBSA-L HMDB29406 2621 InChI=1S/C30H34N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h1-3,6-7,12,14,17-24,29-30,33,35-39H,4-5,8H2,(H5,34,40,41,42,43,44,45,46,47)/p-2/t12-,14-,17+,18+,19-,20-,21-,22+,23-,24+,29-,30+/m0/s1 C08537 CPD-8658 cpd05445 MNXM2104 Betalamic acid Betalamic acid C9H7NO5 209 ModelSEED -2 1 0 null 0 -125.26 2.3933 12:3.43;4:15.5;14:4.15;8:19.48 11:-8.03;8:-0.51 null null null O=C/C=C/1\C[C@H](NC(=C1)C(=O)[O-])C(=O)[O-] YQDKULBMDMPFLH-FSRBREEPSA-M HMDB29842 27483;22862;3076 InChI=1S/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/p-1/b5-1-/t7-/m0/s1 C08538 CPD-8651 cpd05446 MNXM44204 Betanidin Betanidin C18H14N2O8 386 ModelSEED -2 1 0 null 0 -193.08 3.01065 27:3.81;15:1.53;25:3.14;22:19.57;13:7.44;17:11.24 22:-0.43;13:-6.44;17:-6.42 null null null [O-]C(=O)[C@@H]1CC(=CC(=N1)C(=O)[O-])C/C=[N+]/1\[C@@H](Cc2c1cc([O-])c(c2)O)C(=O)[O-] BBJUSJOGHYQDQX-WODDMCJRSA-L HMDB29407 3079 InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13,21-22H,4-5H2,(H,23,24)(H,25,26)(H,27,28)/p-2/b2-1+/t11-,13-/m0/s1 C08539 CPD-8653 cpd05447 MNXM3931 Betanin Betanin C24H24N2O13 548 ModelSEED -2 1 0 null 0 -351.56 3.53337 38:13.53;16:1.46;27:12.65;13:8.45;36:3.8;34:3.13 27:-3.74;33:-3.51;38:-3.49;13:-5.27;39:-2.9 null null null OC[C@H]1O[C@@H](Oc2cc3C[C@H](/[N+](=C\CC4=CC(=N[C@@H](C4)C(=O)[O-])C(=O)[O-])/c3cc2[O-])C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O DHHFDKNIEVKVKS-FMOSSLLZSA-M HMDB29408 3080 InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/p-1/t12-,14-,17+,18+,19-,20+,24+/m0/s1 C08540 CPD-8654 cpd05448 MNXM44640 Bougainvillein-r-I Bougainvillein-r-I C30H34N2O18 710 ModelSEED -2 1 0 null 0 -510.04 4.52764 33:13.2;45:12.58;16:1.46;37:3.79;13:8.45;35:3.13 45:-3.74;48:-3.51;41:-3.49;13:-5.27;33:-3.52 null null null OC[C@H]1O[C@@H](Oc2cc3C[C@H](/[N+](=C\CC4=CC(=N[C@@H](C4)C(=O)[O-])C(=O)[O-])/c3cc2[O-])C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O JFSHCYUNIKQIPE-XAZCMKEVSA-M 3161 InChI=1S/C30H36N2O18/c33-8-18-20(36)22(38)24(40)29(48-18)50-25-23(39)21(37)19(9-34)49-30(25)47-17-6-11-5-15(28(45)46)32(14(11)7-16(17)35)2-1-10-3-12(26(41)42)31-13(4-10)27(43)44/h1-3,6-7,13,15,18-25,29-30,33-34,36-40H,4-5,8-9H2,(H4,35,41,42,43,44,45,46)/p-1/t13-,15-,18+,19+,20+,21+,22-,23-,24+,25+,29-,30+/m0/s1 C08541 cpd05449 MNXM8385 Celosianin II Celosianin II C40H39N2O22 899 ModelSEED -3 1 0 null 0 -600.54 5.02293 13:8.44;37:3.85;35:3.29;16:1.44;63:9.88;53:2.75 50:-3.54;47:-3.53;13:-5.27;63:-5.09 null null null OC[C@H]1O[C@@H](Oc2cc3C[C@H](/[N+](=C\CC4=CC(=N[C@@H](C4)C(=O)[O-])C(=O)[O-])/c3cc2[O-])C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O)O MPMOZJNSLITZSA-VSOFAJKKSA-L 3530 InChI=1S/C40H42N2O22/c1-59-24-10-15(2-4-22(24)44)3-5-27(46)62-33-31(50)30(49)32(38(57)58)63-40(33)64-34-29(48)28(47)26(14-43)61-39(34)60-25-12-17-11-21(37(55)56)42(20(17)13-23(25)45)7-6-16-8-18(35(51)52)41-19(9-16)36(53)54/h2-8,10,12-13,19,21,26,28-34,39-40,43,47-50H,9,11,14H2,1H3,(H6,44,45,46,51,52,53,54,55,56,57,58)/p-2/t19-,21-,26+,28+,29-,30-,31-,32-,33+,34+,39+,40-/m0/s1 C08542 CPD-8676 cpd05450 MNXM5137 Dopaxanthin Dopaxanthin C18H15N2O8 387 ModelSEED -3 1 0 null 0 -193.46 4.17409 27:8.73;14:4.31;28:12.49;12:3.71;8:19.61;20:3.13 11:2.07;28:-6.29;27:-6.3;8:-0.47 null null null [O-]C(=O)[C@H](Cc1ccc(c(c1)O)O)/N=C\CC1=CC(=N[C@@H](C1)C(=O)[O-])C(=O)[O-] YSNPSKZBOQYUHH-AFUNOPLTSA-M HMDB12221 4700 InChI=1S/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,20-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/p-1/b10-3-,19-4-/t11-,13-/m0/s1 C08543 CPD-8671 cpd05451 MNXM8687 Gomphrenin-I Gomphrenin-I C24H24N2O13 548 ModelSEED -2 1 0 null 0 -351.56 3.53337 17:8.67;38:13.53;15:1.46;27:12.65;36:3.8;34:3.13 17:-5.24;27:-3.74;33:-3.51;38:-3.49;39:-2.9 null null null OC[C@H]1O[C@@H](Oc2cc3c(cc2[O-])C[C@H](/[N+]/3=C\CC2=CC(=N[C@@H](C2)C(=O)[O-])C(=O)[O-])C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O YUDKHXMQDKVDGU-FMOSSLLZSA-M 5518 InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-7-13-10(6-15(16)28)5-14(23(36)37)26(13)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/p-1/t12-,14-,17+,18+,19-,20+,24+/m0/s1 C08544 CPD-8655 cpd05452 MNXM82672 Squamocin Squamocin C37H66O7 622 ModelSEED 0 1 0 null 0 -172.83 3.12657 24:18.48;41:15.24;16:14.55;14:14 43:-6.88;16:-3.09;14:-3.09;5:-3.66;3:-2.86;24:-1.26 null null null CCCCCC[C@@H](CCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O DAEFUOXKPZLQMM-AUDZWCKFSA-N 9246 InChI=1S/C37H66O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32-,33+,34+,35+,36+/m0/s1 C08545 cpd05453 MNXM87227 Tiglyl tiglate Tiglyl tiglate C10H16O2 168 ModelSEED 0 1 0 null 0 -32.83 1.1352 4:-6.85 null null null C/C=C(/COC(=O)/C(=C/C)/C)\C QJXVZKLQKPUDPW-XVYDYJIPSA-N 9594 InChI=1S/C10H16O2/c1-5-8(3)7-12-10(11)9(4)6-2/h5-6H,7H2,1-4H3/b8-5+,9-6+ C08546 cpd05454 MNXM55541 Gomphrenin-V Gomphrenin-V C34H32N2O16 724 ModelSEED -2 1 0 null 0 -398.84 4.13002 17:8.65;15:1.46;27:12.65;51:9.89;36:3.8;34:3.13 17:-5.24;27:-3.74;33:-3.51;38:-3.49;51:-5.09 null null null COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3cc4c(cc3[O-])C[C@H](/[N+]/4=C\CC3=CC(=N[C@@H](C3)C(=O)[O-])C(=O)[O-])C(=O)[O-])[C@@H]([C@H]([C@@H]2O)O)O)ccc1O PZVSGHKONASTEC-WPUGSIMNSA-M 5519 InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-13-20-17(12-23(25)38)11-21(33(47)48)36(20)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/p-1/t19-,21-,26+,28+,29-,30+,34+/m0/s1 C08547 cpd05455 MNXM56695 Humilixanthin Humilixanthin C14H15N2O7 323 ModelSEED -3 1 0 null 0 -184.36 4.04646 7:3.77;20:3.24;12:4.35;23:15.97;2:19.61 15:2.38;2:-0.52;23:-2.38 null null null OCCC[C@@H](C(=O)[O-])[NH+]/C=C/C1=CC(=N[C@H](C1)C(=O)[O-])C(=O)[O-] RVPIQBBRHBAQKG-CFJJVPNFSA-M HMDB39123 5767 InChI=1S/C14H18N2O7/c17-5-1-2-9(12(18)19)15-4-3-8-6-10(13(20)21)16-11(7-8)14(22)23/h3-4,6,9,11,16-17H,1-2,5,7H2,(H,18,19)(H,20,21)(H,22,23)/p-1/b8-3-,15-4-/t9-,11+/m0/s1 C08548 cpd05456 MNXM57300 Indicaxanthin Indicaxanthin C14H14N2O6 306 ModelSEED -2 1 0 null 0 -141.02 2.79039 10:2.12;19:3.7;21:4.38;16:19.58 16:-0.41 null null null [O-]C(=O)[C@@H]1CC(=CC(=N1)C(=O)[O-])/C=C/[N+]1CCC[C@H]1C(=O)[O-] RJIIQBYZGJSODH-QWRGUYRKSA-M HMDB29386 5896 InChI=1S/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,5-6,10-11H,1-2,4,7H2,(H3,17,18,19,20,21,22)/p-1/t10-,11-/m0/s1 C08549 cpd05457 MNXM57707 Iresinin I Iresinin I C36H38N2O23 866 ModelSEED -4 1 0 null 0 -704.95 4.55805 33:3.62;15:1.44;31:3.19;53:2.68;13:8.45;60:4.1 45:-3.74;52:-3.54;13:-5.27 null null null O=C(C[C@@](CC(=O)[O-])(O)C)OC[C@H]1O[C@@H](Oc2cc3C[C@H](/[N+](=C\CC4=CC(=N[C@@H](C4)C(=O)[O-])C(=O)[O-])/c3cc2[O-])C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O GTTSBGCXUNBAOH-ZQHVOMFASA-K 5961 InChI=1S/C36H42N2O23/c1-36(56,9-21(40)41)10-22(42)57-11-20-23(43)25(45)29(61-34-27(47)24(44)26(46)28(60-34)33(54)55)35(59-20)58-19-7-13-6-17(32(52)53)38(16(13)8-18(19)39)3-2-12-4-14(30(48)49)37-15(5-12)31(50)51/h2-4,7-8,15,17,20,23-29,34-35,43-47,56H,5-6,9-11H2,1H3,(H6,39,40,41,48,49,50,51,52,53,54,55)/p-3/t15-,17-,20+,23+,24-,25-,26-,27+,28-,29+,34-,35+,36+/m0/s1 C08550 cpd05458 MNXM527477 Isobetanin Isobetanin C24H24N2O13 548 ModelSEED -2 1 0 null 0 -351.56 3.53337 38:13.53;16:1.46;27:12.65;13:8.45;36:3.8;34:3.13 27:-3.74;33:-3.51;38:-3.49;13:-5.27;39:-2.9 null null null OC[C@H]1O[C@@H](Oc2cc3C[C@H](/[N+](=C\CC4=CC(=N[C@H](C4)C(=O)[O-])C(=O)[O-])/c3cc2[O-])C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O DHHFDKNIEVKVKS-RYGANQNKSA-M 5985 InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/p-1/t12-,14+,17-,18-,19+,20-,24-/m1/s1 C08551 cpd05459 MNXM12079 Lampranthin II Lampranthin II C34H32N2O16 724 ModelSEED -2 1 0 null 0 -398.84 4.13002 13:8.44;16:1.46;51:9.88;27:12.65;36:3.8;34:3.13 27:-3.74;33:-3.51;38:-3.49;13:-5.27;51:-5.09 null null null COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3cc4C[C@H](/[N+](=C\CC5=CC(=N[C@@H](C5)C(=O)[O-])C(=O)[O-])/c4cc3[O-])C(=O)[O-])[C@@H]([C@H]([C@@H]2O)O)O)ccc1O BRMDRKOAVZEJCS-WPUGSIMNSA-M 6368 InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-12-17-11-21(33(47)48)36(20(17)13-23(25)38)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/p-1/t19-,21-,26+,28+,29-,30+,34+/m0/s1 C08552 CPD-15297 cpd05460 MNXM77127 PM-Toxin A PM-Toxin A C33H60O8 584 ModelSEED 0 1 0 null 0 -229.32 2.29618 1:17.64;19:14.98;18:18.06;27:15.33;38:15.75;7:14.55 27:-2.73;38:-2.73;7:-2.73;19:-2.73 null null null CCCCC[C@H](CC(=O)CCCCC[C@H](CC(=O)CCCCC[C@H](CC(=O)CCCCC[C@H](CC(=O)C)O)O)O)O RFJUKGGHUDCGDN-QWWQXMGCSA-N 7879 InChI=1S/C33H60O8/c1-3-4-8-15-28(36)23-29(37)18-11-6-12-19-32(40)25-33(41)21-14-7-13-20-31(39)24-30(38)17-10-5-9-16-27(35)22-26(2)34/h27-28,31-32,35-36,39-40H,3-25H2,1-2H3/t27-,28-,31-,32-/m1/s1 C08553 cpd05461 MNXM62209 Miraxanthin-I Miraxanthin-I C14H15N2O7S 355 ModelSEED -3 1 0 null 0 10000000 10000000 12:3.7;20:3.14;14:4.29;8:19.61 8:-0.49;24:-6.32;11:2.17 null null null CS(=O)CC[CH](C(=O)[O-])[NH+]/C=C/C1=CC(=N[CH](C1)C(=O)[O-])C(=O)[O-] KRWNKOCPQBHMPM-CEEUPZOTSA-M 6945 InChI=1S/C14H18N2O7S/c1-24(23)5-3-9(12(17)18)15-4-2-8-6-10(13(19)20)16-11(7-8)14(21)22/h2,4,6,9,11,16H,3,5,7H2,1H3,(H,17,18)(H,19,20)(H,21,22)/p-1/b8-2-,15-4- C08554 cpd05462 MNXM62210 Miraxanthin-II Miraxanthin-II C13H10N2O8 322 ModelSEED -4 1 0 null 0 -229.2 4.04754 22:5.48;14:4.28;12:3.7;20:3.11;8:19.61 11:1.93;8:-0.51 null null null [O-]C(=O)C[CH](C(=O)[O-])/N=C\CC1=CC(=N[CH](C1)C(=O)[O-])C(=O)[O-] YHGOPYILBIAFGW-PVOBATAUSA-L 6946 InChI=1S/C13H14N2O8/c16-10(17)5-7(11(18)19)14-2-1-6-3-8(12(20)21)15-9(4-6)13(22)23/h1-3,7,9,15H,4-5H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/p-2/b6-1-,14-2- C08555 cpd05463 MNXM62211 Miraxanthin-III Miraxanthin-III C17H16N2O5 328 ModelSEED -2 1 0 null 0 -74.34 4.11883 12:3.59;14:4.29;8:19.61;24:10.22 11:6.09;24:-5.45;8:-0.51 null null null Oc1ccc(cc1)CC[NH+]/C=C/C1=CC(=N[CH](C1)C(=O)[O-])C(=O)[O-] LWXJBFFPVPUUSL-JEUDWDASSA-M 6947 InChI=1S/C17H18N2O5/c20-13-3-1-11(2-4-13)5-7-18-8-6-12-9-14(16(21)22)19-15(10-12)17(23)24/h1-4,6,8-9,15,19-20H,5,7,10H2,(H,21,22)(H,23,24)/p-1/b12-6-,18-8- C08556 cpd05464 MNXM12268 Miraxanthin-V Miraxanthin-V C17H16N2O6 344 ModelSEED -2 1 0 null 0 -113.82 4.16667 12:3.59;14:4.28;25:12.71;8:19.61;24:8.85 11:5.9;24:-6.29;25:-6.26;8:-0.5 null null null [O-]C(=O)[CH]1CC(=CC(=N1)C(=O)[O-])/C=C/[NH+]CCc1ccc(c(c1)O)O PDKFHZWVCCZUIF-YJHWCPSBSA-M 6948 InChI=1S/C17H18N2O6/c20-14-2-1-10(9-15(14)21)3-5-18-6-4-11-7-12(16(22)23)19-13(8-11)17(24)25/h1-2,4,6-7,9,13,19-21H,3,5,8H2,(H,22,23)(H,24,25)/p-1/b11-4-,18-6- C08557 CPD-8659 cpd05465 MNXM95969 Tuberonic acid glucoside Tuberonic acid glucoside C18H27O9 387 ModelSEED -1 1 0 null 0 -265.06 2.07095 12:4.46;27:15.2;22:12.65;25:14.6;26:13.54 22:-3.74;25:-3.51;26:-3.49;16:-3.64;18:-5.6;27:-2.9 null null null OC[C@H]1O[C@@H](OCC/C=C\C[C@@H]2[C@H](CCC2=O)CC(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O JFDNMLUPLXZXGV-RKAGECJXSA-M InChI=1S/C18H28O9/c19-9-13-15(23)16(24)17(25)18(27-13)26-7-3-1-2-4-11-10(8-14(21)22)5-6-12(11)20/h1-2,10-11,13,15-19,23-25H,3-9H2,(H,21,22)/p-1/b2-1-/t10-,11-,13-,15-,16+,17-,18-/m1/s1 C08558 CPD-11510 cpd05466 MNXM62665 Musca-aurin-I Musca-aurin-I C14H10N3O8 348 ModelSEED -3 1 0 null 0 -191.74 4.34351 12:8.57;10:2.46;24:3.71;22:3.1;19:19.61 5:0.56;19:-0.54;7:-2.46;12:-7.54 null null null [O-]c1noc(c1)[C@@H](C(=O)[O-])/N=C\CC1=CC(=N[C@@H](C1)C(=O)[O-])C(=O)[O-] AVQHQGYBRFPNMT-JOPLDPTKSA-K 7031 InChI=1S/C14H13N3O8/c18-10-5-9(25-17-10)11(14(23)24)15-2-1-6-3-7(12(19)20)16-8(4-6)13(21)22/h1-3,5,8,11,16H,4H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-3/b6-1-,15-2-/t8-,11-/m0/s1 C08559 cpd05467 MNXM62666 Musca-aurin-II Musca-aurin-II C18H12N2O10 416 ModelSEED -4 1 0 null 0 -267.8 4.44123 16:3.39;13:2.92;27:3.82;24:19.61;29:4.36 24:-0.46;12:-7.08;10:2.03 null null null O=c1cc(C[C@@H](C(=O)[O-])/N=C\CC2=CC(=N[C@@H](C2)C(=O)[O-])C(=O)[O-])cc(o1)C(=O)[O-] XWXLDVGDOHFZSG-XLBCKWNQSA-L 7032 InChI=1S/C18H16N2O10/c21-14-7-9(6-13(30-14)18(28)29)5-10(15(22)23)19-2-1-8-3-11(16(24)25)20-12(4-8)17(26)27/h1-3,6-7,10,12,20H,4-5H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)/p-2/b8-1-,19-2-/t10-,12-/m0/s1 C08560 cpd05468 MNXM88280 Tuliposide A Tuliposide A C11H18O8 278 ModelSEED 0 1 0 null 0 -269.32 1.71305 14:13.53;19:16.02;15:15.14;11:14.58;7:12.64 7:-3.74;11:-3.51;2:-4.12;14:-3.49;15:-2.9;19:-2.38 null null null OCCC(=C)C(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O SQRUWMQAWMLKPR-DZEUPHNYSA-N 9777 InChI=1S/C11H18O8/c1-5(2-3-12)10(17)19-11-9(16)8(15)7(14)6(4-13)18-11/h6-9,11-16H,1-4H2/t6-,7-,8+,9-,11+/m1/s1 C08561 cpd05469 MNXM62667 Musca-aurin VII Musca-aurin VII C15H15N4O6 347 ModelSEED -1 1 0 null 0 -122.16 2.86493 25:2.05;14:4.24;8:19.57;12:3.55 23:10.01;19:-3.64;8:-0.42 null null null [NH3+][C@H](C(=O)[O-])Cc1ncn(c1)/C=C/C1=CC(=N[C@@H](C1)C(=O)[O-])C(=O)[O-] OROLDOQHKPWCGQ-JQWIXIFHSA-N 7030 InChI=1S/C15H16N4O6/c16-10(13(20)21)5-9-6-19(7-17-9)2-1-8-3-11(14(22)23)18-12(4-8)15(24)25/h1-3,6-7,10,12H,4-5,16H2,(H3,20,21,22,23,24,25)/t10-,12-/m0/s1 C08562 cpd05470 MNXM62668 Muscapurpurin Muscapurpurin C18H11N2O10 415 ModelSEED -3 1 0 null 0 -255.84 3.54591 22:3.06;29:4.13;27:3.58;24:19.57;14:1.78 12:-7.98;24:-0.42 null null null [O-]C(=O)[C@@H]1C/C(=C\C=[N+]\2/[C@@H](Cc3c2c(=O)oc(c3)C(=O)[O-])C(=O)[O-])/C=C(N1)C(=O)[O-] KAUZSNIDLZSFSR-QWRGUYRKSA-L 7033 InChI=1S/C18H14N2O10/c21-14(22)9-3-7(4-10(19-9)15(23)24)1-2-20-11(16(25)26)5-8-6-12(17(27)28)30-18(29)13(8)20/h1-3,6,10-11H,4-5H2,(H4,21,22,23,24,25,26,27,28)/p-2/t10-,11-/m0/s1 C08563 cpd05471 MNXM77863 Portulacaxanthin I Portulacaxanthin I C14H14N2O7 322 ModelSEED -2 1 0 null 0 -180.86 2.75833 22:4.23;12:14.12;20:3.56;10:2.03;17:19.58 12:-3.19;17:-0.41 null null null O[C@H]1C[N+]([C@@H](C1)C(=O)[O-])/C=C/C1=CC(=N[C@@H](C1)C(=O)[O-])C(=O)[O-] GVARXLMKUDMZFN-MIMYLULJSA-M 8340 InChI=1S/C14H16N2O7/c17-8-5-11(14(22)23)16(6-8)2-1-7-3-9(12(18)19)15-10(4-7)13(20)21/h1-3,8,10-11,17H,4-6H2,(H3,18,19,20,21,22,23)/p-1/t8-,10+,11+/m1/s1 C08564 cpd05472 MNXM6389 Portulacaxanthin II Portulacaxanthin II C18H15N2O7 371 ModelSEED -3 1 0 null 0 -153.98 4.12634 27:9.5;20:3.21;12:3.77;14:4.35;8:19.61 11:2.21;27:-5.96;8:-0.48 null null null Oc1ccc(cc1)C[C@@H](C(=O)[O-])[NH+]/C=C/C1=CC(=N[C@@H](C1)C(=O)[O-])C(=O)[O-] MBFJCQLVRQZZOV-MRHCINOSSA-M HMDB12281 8341 InChI=1S/C18H18N2O7/c21-12-3-1-10(2-4-12)7-13(16(22)23)19-6-5-11-8-14(17(24)25)20-15(9-11)18(26)27/h1-6,8,13,15,20-21H,7,9H2,(H,22,23)(H,24,25)(H,26,27)/p-1/b11-5-,19-6-/t13-,15-/m0/s1 C08565 CPD-8670 cpd05473 MNXM77865 Portulacaxanthin III Portulacaxanthin III C11H9N2O6 265 ModelSEED -3 1 0 null 0 -151.18 4.03397 18:3.28;7:3.79;2:19.61;12:4.36 2:-0.56;15:2.57 null null null [O-]C(=O)C[NH+]/C=C/C1=CC(=N[C@@H](C1)C(=O)[O-])C(=O)[O-] ZZZQMKRQWYRKFG-HVXFQPPXSA-M 8342 InChI=1S/C11H12N2O6/c14-9(15)5-12-2-1-6-3-7(10(16)17)13-8(4-6)11(18)19/h1-3,8,13H,4-5H2,(H,14,15)(H,16,17)(H,18,19)/p-1/b6-1-,12-2-/t8-/m0/s1 C08566 cpd05474 MNXM77960 Prebetanin Prebetanin C24H23N2O16S 627 ModelSEED -3 1 0 null 0 -466.06 3.58176 14:1.46;30:12.65;13:8.45;43:-2.33;33:3.8;31:3.13 30:-3.74;37:-3.51;38:-3.5;13:-5.27 null null null O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)COS(=O)(=O)[O-])Oc1cc2C[C@H](/[N+](=C\CC3=CC(=N[C@H](C3)C(=O)[O-])C(=O)[O-])/c2cc1[O-])C(=O)[O-] OZXPZOHWSFDUDY-RYGANQNKSA-L HMDB29411 8367 InChI=1S/C24H26N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h1-3,6-7,12,14,17-20,24,28-30H,4-5,8H2,(H5,27,31,32,33,34,35,36,37,38,39)/p-2/t12-,14+,17-,18-,19+,20-,24-/m1/s1 C08567 cpd05475 MNXM89050 Vulgaxanthin-I Vulgaxanthin-I C14H14N3O7 336 ModelSEED -3 1 0 null 0 -185.14 4.07216 23:16.04;20:3.21;12:3.75;14:4.33;8:19.61 23:-1.2;11:2.32;8:-0.41 null null null NC(=O)CC[C@@H](C(=O)[O-])/N=C\CC1=CC(=N[C@@H](C1)C(=O)[O-])C(=O)[O-] PDBJJFJKNSKTSW-IRFVBRLPSA-M HMDB29840 10025 InChI=1S/C14H17N3O7/c15-11(18)2-1-8(12(19)20)16-4-3-7-5-9(13(21)22)17-10(6-7)14(23)24/h3-5,8,10,17H,1-2,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/p-1/b7-3-,16-4-/t8-,10-/m0/s1 C08568 cpd05476 MNXM89051 Vulgaxanthin-II Vulgaxanthin-II C14H12N2O8 336 ModelSEED -4 1 0 null 0 -227.58 4.05039 12:3.63;23:4.59;14:4.08;8:19.61;20:3.13 11:2.22;8:-0.5 null null null [O-]C(=O)CC[C@@H](C(=O)[O-])[NH+]/C=C/C1=CC(=N[C@@H](C1)C(=O)[O-])C(=O)[O-] POYIZOSTYKKRNT-OILNYAPZSA-L HMDB29841 10026 InChI=1S/C14H16N2O8/c17-11(18)2-1-8(12(19)20)15-4-3-7-5-9(13(21)22)16-10(6-7)14(23)24/h3-5,8,10,16H,1-2,6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-2/b7-3-,15-4-/t8-,10-/m0/s1 C08569 cpd05477 MNXM88281 Tuliposide B Tuliposide B C11H18O9 294 ModelSEED 0 1 0 null 0 -307.36 1.75899 15:15.12;11:14.61;14:13.37;20:15.78;19:13.91;7:12.61 7:-3.74;11:-3.51;14:-3.49;19:-3.32;15:-2.9;20:-2.89 null null null OC[C@H]1O[C@@H](OC(=O)C(=C)[CH](CO)O)[C@@H]([C@H]([C@@H]1O)O)O KVRQQFBSAHPTAB-FUYPYFFWSA-N 9778 InChI=1S/C11H18O9/c1-4(5(14)2-12)10(18)20-11-9(17)8(16)7(15)6(3-13)19-11/h5-9,11-17H,1-3H2/t5?,6-,7-,8+,9-,11+/m1/s1 C08570 cpd05478 MNXM54336 gamma-Undecalactone gamma-Undecalactone C11H20O2 184 ModelSEED 0 1 0 null 0 -53.73 1.0952 8:-7.04 null null null CCCCCCC[C@H]1CCC(=O)O1 PHXATPHONSXBIL-JTQLQIEISA-N HMDB38311 10580;89362 InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3/t10-/m0/s1 C08571 cpd05479 MNXM88634 Uvaricin Uvaricin C39H68O7 648 ModelSEED 0 1 0 null 0 -172.24 3.17568 45:15.18;16:14.27 22:-7.28;5:-2.85;16:-3.09;3:-3.66;44:-6.66 null null null CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)OC(=O)C JQOYPOSGHDJFLI-AVNCTIOFSA-N 9916 InChI=1S/C39H68O7/c1-4-5-6-7-8-15-18-21-24-35(44-31(3)40)36-27-28-38(46-36)37-26-25-34(45-37)33(41)23-20-17-14-12-10-9-11-13-16-19-22-32-29-30(2)43-39(32)42/h29-30,33-38,41H,4-28H2,1-3H3/t30-,33+,34+,35-,36+,37+,38+/m0/s1 C08572 cpd05480 MNXM39906 Abyssinone VI Abyssinone VI C25H28O4 392 ModelSEED 0 1 0 null 0 -16.28 2.76852 6:8.59;14:18.42;26:9.42;29:7.4 29:-6.98;6:-6.46;26:-6.27;22:-7.44 null null null CC(=CCc1cc(/C=C/C(=O)c2ccc(cc2O)O)cc(c1O)CC=C(C)C)C PEKZTKWPHQWTIM-KPKJPENVSA-M 2369 InChI=1S/C25H28O4/c1-16(2)5-8-19-13-18(14-20(25(19)29)9-6-17(3)4)7-12-23(27)22-11-10-21(26)15-24(22)28/h5-7,10-15,26,28-29H,8-9H2,1-4H3/p-1/b12-7+ C08573 cpd05481 MNXM16107 Apigeninidin Apigeninidin C15H9O4 253 ModelSEED -1 1 0 null 0 10000000 10000000 19:8.67;11:6.24;13:7.93 11:-6.31;19:-5.57;13:-6.21 null null null Oc1ccc(cc1)c1ccc2c(o1)cc(=O)cc2O ZKMZBAABQFUXFE-UHFFFAOYSA-N 2772 InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-6-5-12-13(18)7-11(17)8-15(12)19-14/h1-8H,(H2-,16,17,18) C08574 CPD-7096 cpd05482 MNXM94475 Aurantinidin Aurantinidin C15H8O6 284 ModelSEED -2 1 0 null 0 10000000 10000000 8:9.22;13:6.61;21:8.56;12:4.86;15:10.82 21:-5.58;12:-7.06;8:-6.69;15:-6.6;13:-6.4 null null null Oc1ccc(cc1)c1oc2cc(O)c(c(=O)c2cc1O)O VGONRPRFJVEJKB-UHFFFAOYSA-M 2923 InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-11(18)5-9-12(21-15)6-10(17)14(20)13(9)19/h1-6H,(H4-,16,17,18,19,20)/p-1 C08575 CPD-15048 cpd05483 MNXM1913 Aureusidin Aureusidin C15H10O6 286 ModelSEED 0 1 0 null 0 -122.78 3.25947 10:8.9;21:8.08;20:12.26;13:6.89 21:-6.7;10:-6.34;20:-6.31;13:-7.05;8:-8.45 null null null Oc1cc2O/C(=C\c3ccc(c(c3)O)O)/C(=O)c2c(c1)O WBEFUVAYFSOUEA-PQMHYQBVSA-N 18149;13867;2926;58393 InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/b13-4- C08576 CPD-2982 cpd05484 MNXM5645 Bracteatin Bracteatin C15H10O7 302 ModelSEED 0 1 0 null 0 -162.26 3.41514 13:6.84;20:11.6;11:8.84;22:7.68;21:13.66 11:-6.34;21:-6.36;20:-6.36;13:-7.05;9:-8.45;22:-7.01 null null null Oc1cc2O/C(=C\c3cc(O)c(c(c3)O)O)/C(=O)c2c(c1)O ACAAVKGSTVOIQB-BASWHVEKSA-N 3163 InChI=1S/C15H10O7/c16-7-4-8(17)13-11(5-7)22-12(15(13)21)3-6-1-9(18)14(20)10(19)2-6/h1-5,16-20H/b12-3- C08577 CPD-3001 cpd05485 MNXM4497 Butein Butein C15H12O5 272 ModelSEED 0 1 0 null 0 -105.44 2.27583 20:12.05;7:18.58;6:8.56;19:9.41;12:7.4 12:-6.98;6:-6.27;20:-6.68;8:-7.44;19:-6.3 null null null Oc1ccc(c(c1)O)C(=O)/C=C/c1ccc(c(c1)O)O AYMYWHCQALZEGT-ORCRQEGFSA-M 3237;92312 InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/p-1/b5-1+ C08578 BUTEIN cpd05486 MNXM586 Antheraxanthin Antheraxanthin C40H56O3 584 ModelSEED 0 1 0 null 0 109.28 8.47335 43:18.91;14:15.18 43:-1.09;14:-2.72;3:-3.55 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C OFNSUWBAQRCHAV-OYQUVCAXSA-N 27867;22566;2749 InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1 C08579 anxan CPD1F-131 cpd05487 MNXM4475 Astaxanthin Astaxanthin C40H52O4 596 ModelSEED 0 1 0 null 0 88.18 6.04768 44:13.84;14:13.24 44:-3.44;14:-3.44;43:-5.79;12:-5.19 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)O)\C MQZIGYBFDRPAKN-UWFIBFSHSA-N HMDB02204 40968;2895;40963 InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1 C08580 CPD-7847 cpd05488 MNXM43109 Azafrin Azafrin C27H37O4 425 ModelSEED -1 1 0 null 0 0.48 4.18347 5:12.97;11:14.67;30:4.74 11:-3.28;5:-3.66 null null null C/C(=C\C=C\C=C(\C=C\C(=O)[O-])/C)/C=C/C=C(/C=C/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O)\C NYWCITDWPAZNBU-DYISAODMSA-M 2944 InChI=1S/C27H38O4/c1-21(11-7-8-12-22(2)15-16-24(28)29)13-9-14-23(3)17-20-27(31)25(4,5)18-10-19-26(27,6)30/h7-9,11-17,20,30-31H,10,18-19H2,1-6H3,(H,28,29)/p-1/b8-7+,13-9+,16-15+,20-17+,21-11+,22-12+,23-14+/t26-,27-/m1/s1 C08581 cpd05489 MNXM10827 Bixin Bixin C25H29O4 393 ModelSEED -1 1 0 null 0 23.69 5.09078 28:5.01 10:-6.8 null null null COC(=O)/C=C/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)[O-])/C)/C)\C)/C RAFGELQLHMBRHD-IFNPSABLSA-M HMDB35074;HMDB35317 3136 InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/p-1/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15+ C08582 CPD-7972 cpd05490 MNXM3938 Canthaxanthin Canthaxanthin C40H52O2 564 ModelSEED 0 1 0 null 0 167.86 6.0874 11:19.59 42:-5.05;12:-4.45 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)CCC1(C)C)\C FDSDTBUPSURDBL-DKLMTRRASA-N HMDB03154 3362 InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ C08583 CPD-7851 cpd05491 MNXM3555 Capsanthin Capsanthin C40H56O3 584 ModelSEED 0 1 0 null 0 116.48 5.72703 43:18.91;12:15.22;10:19.62 11:-4.91;43:-1.09;12:-2.7 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C(=O)[C@]1(C)C[C@H](CC1(C)C)O)\C VYIRVAXUEZSDNC-RDJLEWNRSA-N HMDB36590 3375 InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1 C08584 CAPSANTHIN cpd05492 MNXM3556 Capsorubin Capsorubin C40H56O4 600 ModelSEED 0 1 0 null 0 75.12 5.54932 12:14.92;44:15.52;33:19.92;10:19.32 36:-5.21;11:-4.61;44:-2.7;12:-2.7 null null null O[C@@H]1C[C@@](C(C1)(C)C)(C)C(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C(=O)[C@]1(C)C[C@H](CC1(C)C)O)\C)\C)/C)/C GVOIABOMXKDDGU-YUURSNASSA-N HMDB36924 3378 InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/s1 C08585 CAPSORUBIN cpd05493 MNXM48982 delta-Carotene delta-Carotene C40H56 536 ModelSEED 0 1 0 null 0 264.57 6.11984 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@H]1C(=CCCC1(C)C)C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C WGIYGODPCLMGQH-BXOLYSJBSA-N HMDB36925 27705;10538;23606 InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-30,39H,13,17,21,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+ C08586 dcaro CPD1F-115 cpd05494 MNXM43783 beta-Carotene 5,6-epoxide beta-Carotene 5,6-epoxide C40H56O 552 ModelSEED 0 1 0 null 0 188.96 8.5304 3:-3.55 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C12OC2(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C RVCRIPILOFSMFG-WWSVUWEKSA-N 27793;10356;22835 InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24+,30-26+,31-17+,32-18+,33-21+,34-22+ C08587 cpd05495 MNXM3952 Crocetin Crocetin C20H22O4 326 ModelSEED -2 1 0 null 0 -22.02 3.88975 23:5.25;7:4.65 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)[O-])/C)/C)/C=C/C=C(/C(=O)[O-])\C PANKHBYNKQNAHN-MQQNZMFNSA-L 3918;62767 InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/p-2/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+ C08588 CPD-8662 cpd05496 MNXM11203 Crocin Crocin C44H64O24 976 ModelSEED 0 1 0 null 0 -676.94 7.16758 26:14.06;63:13.71;52:13.23;21:12.55;55:12.88;13:12.13 63:-3.74;21:-3.74;66:-3.51;26:-3.51;12:-3.51;55:-3.51 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)\C)\C)/C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O SEBIKDIMAPSUBY-RTJKDTQDSA-N HMDB02398 79068;3919 InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1 C08589 CPD-8666 cpd05497 MNXM97172 Zeinoxanthin Zeinoxanthin C40H56O 552 ModelSEED 0 1 0 null 0 200.92 5.70266 13:18.91 13:-1.09 null null null O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@H]1C(=CCCC1(C)C)C)\C)\C)/C)/C)C NBZANZVJRKXVBH-NHWXEJKLSA-N 65244 InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-26,36-37,41H,15,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,37+/m1/s1 C08590 zxan CPD-5661 cpd05498 MNXM1541 beta-Cryptoxanthin beta-Cryptoxanthin C40H56O 552 ModelSEED 0 1 0 null 0 197.68 6.0907 13:18.91 13:-1.09 null null null O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C)C DMASLKHVQRHNES-FKKUPVFPSA-N HMDB33844 10362 InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1 C08591 bcryptox CPD-7409 cpd05499 MNXM3591 Echinenone Echinenone C40H54O 550 ModelSEED 0 1 0 null 0 202.69 6.09729 11:19.89 12:-4.75 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C QXNWZXMBUKUYMD-QQGJMDNJSA-N 4746 InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+ C08592 echin CPD-7850 cpd05500 MNXM52572 Eschscholtzxanthin Eschscholtzxanthin C40H54O2 566 ModelSEED 0 1 0 null 0 204.38 7.53519 42:18.23;13:18.23 13:-1.08;42:-1.69 null null null C/C(=C\C=C\C(=C\C=C/1\C(=C[C@H](CC1(C)C)O)C)\C)/C=C/C=C/C(=C/C=C/C(=C/C=C\1/C(=C[C@H](CC1(C)C)O)C)/C)/C DHHWDJUUTBWANN-WUEUEEBUSA-N 4851 InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-36,41-42H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23-,38-24-/t35-,36-/m1/s1 C08593 cpd05501 MNXM53431 Flavoxanthin Flavoxanthin C40H56O3 584 ModelSEED 0 1 0 null 0 111.23 5.83396 14:15.17;43:18.22 3:-3.51;43:-1.39;14:-2.72 null null null C/C(=C\C=C\C=C(\C=C\C=C(\[C@H]1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)\C JRHJXXLCNATYLS-NGZWBNMCSA-N HMDB36868 5087 InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34-,35-,36+,40+/m0/s1 C08594 cpd05502 MNXM45424 Capensinidin Capensinidin C18H14O7 342 ModelSEED -2 1 0 null 0 10000000 10000000 13:5.98;15:6.82;23:8.13 23:-5.52;8:-6.7;22:-7.24;13:-6.41;15:-6.22;21:-6.19 null null null COc1cc(=O)cc2c1cc(O)c(o2)c1cc(OC)c(c(c1)OC)O GYLVPQXQQPMCKK-UHFFFAOYSA-M 3367 InChI=1S/C18H16O7/c1-22-13-6-10(19)7-14-11(13)8-12(20)18(25-14)9-4-15(23-2)17(21)16(5-9)24-3/h4-8H,1-3H3,(H2-,19,20,21)/p-1 C08595 cpd05503 MNXM53958 Fucoxanthin Fucoxanthin C42H58O6 658 ModelSEED 0 1 0 null 0 10000000 10000000 43:14.03;5:16.16;15:15.15 43:-3.21;3:-3.39;14:-4.73;15:-2.72;48:-7.01 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(=O)C)\C SJWWTRQNNRNTPU-BWRPRJLXSA-N HMDB02741 5186;67925 InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+ C08596 cpd05504 MNXM55966 Helenien Helenien C72H116O4 1044 ModelSEED 0 1 0 null 0 131.54 6.29202 62:-6.75;19:-7.35 null null null CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)OC(=O)CCCCCCCCCCCCCCC)C)\C)\C)/C)/C)C YHGJHDJZIOYZIR-URPSFYETSA-N 5636 InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-55,65-67H,13-38,49-50,56-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66+,67-/m0/s1 C08597 cpd05505 MNXM45730 Carthamone Carthamone C21H19O11 447 ModelSEED -1 1 0 null 0 -274.22 2.87403 17:3.76;29:13.53;32:8.64;21:12.65;30:15.19;26:14.6 21:-3.74;26:-3.51;32:-6.75;29:-3.49;30:-2.9;17:-7.72 null null null OC[C@H]1O[C@@H](OC2=C(C(=O)/C=C/c3ccc(cc3)O)C(=O)C=C(C2=O)O)[C@@H]([C@H]([C@@H]1O)O)O SBAFZBVZGFUKPK-MVAXXSNXSA-M HMDB37377 3439 InChI=1S/C21H20O11/c22-8-14-17(28)18(29)19(30)21(31-14)32-20-15(12(25)7-13(26)16(20)27)11(24)6-3-9-1-4-10(23)5-2-9/h1-7,14,17-19,21-23,26,28-30H,8H2/p-1/b6-3+/t14-,17-,18+,19-,21+/m1/s1 C08598 cpd05506 MNXM59676 Lactucaxanthin Lactucaxanthin C40H56O2 568 ModelSEED 0 1 0 null 0 164.32 5.38642 42:18.22;13:18.22 13:-1.09;42:-1.69 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@H]1C(=C[C@@H](CC1(C)C)O)C)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)\C BIPAHAFBQLWRMC-SUOWZELTSA-N 6357 InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-38,41-42H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-,37-,38-/m0/s1 C08599 CPD-7416 cpd05507 MNXM82060 Silandrin Silandrin C25H22O9 466 ModelSEED 0 1 0 null 0 -206.76 4.37022 25:14.66;13:7.27;12:11.32;9:15.48;33:9.89 3:-6.79;32:-6.29;25:-2.91;12:-3.81;13:-7.03;33:-5.1 null null null OC[C@H]1Oc2cc(ccc2O[C@@H]1c1ccc(c(c1)OC)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O CRPGUMMYQABYES-DNVKUUNQSA-N HMDB33325 9138 InChI=1S/C25H22O9/c1-31-20-7-13(2-4-15(20)28)25-23(11-26)33-21-6-12(3-5-18(21)34-25)19-10-17(30)24-16(29)8-14(27)9-22(24)32-19/h2-9,19,23,25-29H,10-11H2,1H3/t19-,23+,25+/m0/s1 C08600 cpd05508 MNXM4660 Lutein Lutein C40H56O2 568 ModelSEED 0 1 0 null 0 161.08 5.68983 42:18.91;13:18.22 13:-1.57;42:-0.91 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)\C KBPHJBAIARWVSC-RGZFRNHPSA-N HMDB03233 28838;27324;43817;6576 InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1 C08601 lut CPD1F-119 cpd05509 MNXM60519 Lutein 5,6-epoxide Lutein 5,6-epoxide C40H56O3 584 ModelSEED 0 1 0 null 0 112.52 8.26511 43:18.22;14:15.18 43:-1.39;14:-2.72;3:-3.55 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)\C DYUUPIKEWLHQGQ-FJOIUHRLSA-N HMDB41590 27448;25085;6577 InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-25,34-36,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35-,36-,39+,40-/m0/s1 C08602 cpd05510 MNXM60719 Lycoxanthin Lycoxanthin C40H56O 552 ModelSEED 0 1 0 null 0 241.55 6.90195 24:16.64 24:-2.08 null null null OC/C(=C/CC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)/C IFTRFNLCKUZSNG-SFEKFZNLSA-N 6602 InChI=1S/C40H56O/c1-33(2)18-12-21-36(5)24-15-27-37(6)25-13-22-34(3)19-10-11-20-35(4)23-14-26-38(7)28-16-29-39(8)30-17-31-40(9)32-41/h10-11,13-16,18-20,22-29,31,41H,12,17,21,30,32H2,1-9H3/b11-10+,22-13+,23-14+,27-15+,28-16+,34-19+,35-20+,36-24+,37-25+,38-26+,39-29+,40-31+ C08603 cpd05511 MNXM1146 Cyanidin 3-O-glucoside Cyanidin 3-O-glucoside C21H19O11 447 ModelSEED -1 1 0 null 0 10000000 10000000 25:6.02;19:11.51;26:7.96;27:7.18;23:12.68;31:13.54 23:-3.74;30:-3.51;31:-3.49;25:-6.32;27:-6.22;32:-2.9 null null null OC[C@H]1O[C@@H](Oc2cc3c(=O)cc(cc3oc2c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O RKWHWFONKJEUEF-GQUPQBGVSA-M HMDB30684 28426;23429;3974;61318;77857 InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p-1/t16-,17-,18+,19-,21-/m1/s1 C08604 CPD1F-766 cpd05512 MNXM47053 Citroxanthin Citroxanthin C40H56O 552 ModelSEED 0 1 0 null 0 187.67 6.13905 5:-3.5 null null null C/C(=C\C=C\C=C(\C=C\C=C(\[CH]1C=C2C(O1)(C)CCCC2(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C GFPJSSAOISEBQL-FZKBJVJCSA-N HMDB36869 7037 InChI=1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-22,24-25,29,36H,15-16,23,26-28H2,1-10H3/b12-11+,19-13+,21-14+,25-24+,30-17+,31-18+,32-20+,34-22+ C08605 cpd05513 MNXM3211 Neoxanthin Neoxanthin C40H56O4 600 ModelSEED 0 1 0 null 0 10000000 10000000 14:14.95;40:15.53;43:14 43:-3.21;40:-2.72;14:-2.72;3:-3.55 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O)/C)/C)/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)\C PGYAYSRVSAJXTE-CLONMANBSA-N HMDB03020;HMDB36920 25501;32446;22344;44249;7517 InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t22?,33-,34-,38+,39+,40-/m0/s1 C08606 neoxan CPD1F-135 cpd05514 MNXM4066 Neurosporaxanthin Neurosporaxanthin C40H51O2 563 ModelSEED -1 1 0 null 0 189.37 7.21983 41:4.95 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/C(=O)[O-])\C)\C UGJYMKZYSUMAKJ-ZGMBEONKSA-M 63069;7540 InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/p-1/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+ C08607 CPD-12930 cpd05515 MNXM12481 Norbixin Norbixin C24H26O4 378 ModelSEED -2 1 0 null 0 19.54 5.06636 27:5.31;9:4.71 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)[O-])/C)/C)/C=C/C=C(/C=C/C(=O)[O-])\C ZVKOASAVGLETCT-UOGKPENDSA-L HMDB35832 7623 InChI=1S/C24H28O4/c1-19(11-7-13-21(3)15-17-23(25)26)9-5-6-10-20(2)12-8-14-22(4)16-18-24(27)28/h5-18H,1-4H3,(H,25,26)(H,27,28)/p-2/b6-5+,11-7+,12-8+,17-15+,18-16+,19-9+,20-10+,21-13+,22-14+ C08608 CPD-7971 cpd05516 MNXM75265 Physalien Physalien C72H116O4 1044 ModelSEED 0 1 0 null 0 128.3 6.62951 62:-7.34;19:-6.74 null null null CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)OC(=O)CCCCCCCCCCCCCCC)\C)\C)/C)/C)C XACHQDDXHDTRLX-XLVVAOPESA-N 8183 InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,65-66H,13-38,49-50,55-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66-/m1/s1 C08609 cpd05517 MNXM80871 Rhodoxanthin Rhodoxanthin C40H50O2 562 ModelSEED 0 1 0 null 0 214.4 7.55648 42:-4.97;13:-4.36 null null null C/C(=C\C=C\C(=C\C=C/1\C(=CC(=O)CC1(C)C)C)\C)/C=C/C=C/C(=C/C=C/C(=C/C=C\1/C(=CC(=O)CC1(C)C)C)/C)/C VWXMLZQUDPCJPL-ZDHAIZATSA-N 8835 InChI=1S/C40H50O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23-,38-24- C08610 cpd05518 MNXM81160 Rubixanthin Rubixanthin C40H56O 552 ModelSEED 0 1 0 null 0 217.81 6.35319 13:18.91 13:-1.09 null null null O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)C ABTRFGSPYXCGMR-AXXBKCDFSA-N HMDB35836 8907 InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-28,38,41H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t38-/m1/s1 C08611 cpd05519 MNXM94734 Cyanidin 3-O-(6''-glucosyl-2''-xylosylgalactoside) Cyanidin 3-O-(6''-glucosyl-2''-xylosylgalactoside) C32H37O20 741 ModelSEED -1 1 0 null 0 10000000 10000000 47:12.97;19:11.49;25:6.02;26:7.96;27:7.18;37:12.47 37:-3.74;47:-3.74;50:-3.51;25:-6.32;27:-6.22;30:-3.52 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(oc3c3ccc(c(c3)O)O)cc(cc4=O)O)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O RAHCBDLMLRVOBZ-KMLVFDMGSA-N 27898;23427;3972;77771 InChI=1S/C32H38O20/c33-7-19-22(40)24(42)27(45)30(50-19)47-9-20-23(41)25(43)29(52-31-26(44)21(39)16(38)8-46-31)32(51-20)49-18-6-12-14(36)4-11(34)5-17(12)48-28(18)10-1-2-13(35)15(37)3-10/h1-6,16,19-27,29-33,38-45H,7-9H2,(H3-,34,35,36,37)/t16-,19-,20-,21+,22-,23+,24+,25+,26-,27-,29-,30-,31+,32-/m1/s1 C08612 cpd05520 MNXM4117 Torulene Torulene C40H54 534 ModelSEED 0 1 0 null 0 274.05 7.28217 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/C=C(C)C)\C)\C AIBOHNYYKWYQMM-MXBSLTGDSA-N 9638 InChI=1S/C40H54/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-16,18-27,29-30H,17,28,31H2,1-10H3/b12-11+,21-13+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+ C08613 CPD-7953 cpd05521 MNXM583 Violaxanthin Violaxanthin C40H56O4 600 ModelSEED 0 1 0 null 0 60.72 13.7187 44:15.48;14:14.88 3:-3.25;44:-2.72;14:-2.72;36:-3.85 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)\C SZCBXWMUOPQSOX-WVJDLNGLSA-N HMDB03101 27295;35288;22351;46568;9993 InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1 C08614 vioxan CPD1F-133 cpd05522 MNXM4443 alpha-Amyrin alpha-Amyrin C30H50O 426 ModelSEED 0 1 0 null 0 -2.99 12.6313 31:19.49 31:-0.84 null null null C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C FSLPMRQHCOLESF-SFMCKYFRSA-N 10213 InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1 C08615 CPD-8250 cpd05523 MNXM1077 beta-Amyrin beta-Amyrin C30H50O 426 ModelSEED 0 1 0 null 0 -2.32 12.6833 31:19.49 31:-0.84 null null null O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C JFSHUTJDVKUMTJ-QHPUVITPSA-N 10352 InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/m0/s1 C08616 CPD-6948 cpd05524 MNXM102858 Asiatic acid Asiatic acid C30H47O5 487 ModelSEED -1 1 0 null 0 -158.51 12.5958 29:14.84;34:13.68;35:15.45;31:4.74 35:-2.79;29:-3.1;34:-3.31 null null null OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)[O-])C)C JXSVIVRDWWRQRT-UYDOISQJSA-M 2873;68382 InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/p-1/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 C08617 cpd05525 MNXM44216 Betulin Betulin C30H50O2 442 ModelSEED 0 1 0 null 0 -37.22 12.7992 16:18.85;32:19.49 16:-1.3;32:-0.65 null null null OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C FVWJYYTZTCVBKE-ROUWMTJPSA-N HMDB36838 3086 InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1 C08618 CPD-14491 cpd05526 MNXM94519 Betulinic acid Betulinic acid C30H47O3 455 ModelSEED -1 1 0 null 0 -80.44 12.7975 13:4.75;33:19.49 33:-0.84 null null null CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)[O-] QGJZLNKBHJESQX-FZFNOLFKSA-M HMDB30094 3087;65491 InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/p-1/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1 C08619 CPD-14493 cpd05527 MNXM3243 Cyanidin 3-O-rutinoside Cyanidin 3-O-rutinoside C27H29O15 593 ModelSEED -1 1 0 null 0 10000000 10000000 37:13.02;19:11.49;22:6.02;26:7.96;27:7.18;25:12.47 25:-3.74;37:-3.74;40:-3.51;30:-3.51;22:-6.32;27:-6.22 null null null Oc1cc2oc(c3ccc(c(c3)O)O)c(cc2c(=O)c1)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O USNPULRDBDVJAO-FXCAAIILSA-N HMDB31458 28064;23430;3975;58546 InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1 C08620 CPD-15001 cpd05528 MNXM724543 Dammarenediol-I Dammarenediol-I C30H52O2 444 ModelSEED 0 1 0 null 0 -34.92 9.67029 24:19.49 24:-0.97;27:-0.26 null null null CC(=CCC[C@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C NLHQJXWYMZLQJY-AYHBXSNGSA-N 4313 InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,27+,28-,29-,30-/m1/s1 C08621 cpd05529 MNXM51215 Dipterocarpol Dipterocarpol C30H50O2 442 ModelSEED 0 1 0 null 0 -28.36 9.665 17:19.96 24:-7.47;27:-0.4 null null null CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)(O)C)C NJICGAVMYWKCMW-GWJXCKMPSA-N 4652 InChI=1S/C30H50O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-24,32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,27+,28-,29-,30+/m1/s1 C08622 cpd05530 MNXM41282 alpha-Elemolic acid alpha-Elemolic acid C30H47O3 455 ModelSEED -1 1 0 null 0 -46.71 9.56851 30:19.55;24:4.85 30:-0.81 null null null CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)C(=O)[O-])C NBSBUIQBEPROBM-IMJUUJEHSA-M HMDB34964 10274 InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33)/p-1/t20-,21-,24-,25+,28+,29-,30+/m0/s1 C08623 cpd05531 MNXM7344 Euphol Euphol C30H50O 426 ModelSEED 0 1 0 null 0 32.74 9.57718 27:19.55 27:-0.81 null null null CC(=CCC[C@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C CAHGCLMLTWQZNJ-WZLOIPHISA-N HMDB31438 4940 InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22+,25+,26+,28-,29+,30-/m1/s1 C08624 cpd05532 MNXM53272 Fernene Fernene C30H50 410 ModelSEED 0 1 0 null 0 40.77 12.6922 null null null CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC=C2[C@@H]1CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C ZHDRLFGZQZCZKX-BQOUFORSSA-N 5016 InChI=1S/C30H50/c1-20(2)21-10-13-25-28(21,6)18-19-29(7)23-11-12-24-26(3,4)15-9-16-27(24,5)22(23)14-17-30(25,29)8/h14,20-21,23-25H,9-13,15-19H2,1-8H3/t21-,23+,24+,25-,27-,28-,29-,30+/m1/s1 C08625 cpd05533 MNXM5162 Friedelin Friedelin C30H50O 426 ModelSEED 0 1 0 null 0 -23.96 15.6024 31:-7.42 null null null O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C OFMXGFHWLZPCFL-SVRPQWSVSA-N 5171 InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1 C08626 CPD-13047 cpd05534 MNXM11830 Hopane-29-acetate Hopane-29-acetate C32H54O2 470 ModelSEED 0 1 0 null 0 -55.97 12.8522 34:-6.99 null null null CC(=O)OC[CH]([C@H]1CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C)C QSIMBUYUBYRBSU-ALPBESCQSA-N 5760 InChI=1S/C32H54O2/c1-21(20-34-22(2)33)23-12-17-29(5)24(23)13-18-31(7)26(29)10-11-27-30(6)16-9-15-28(3,4)25(30)14-19-32(27,31)8/h21,23-27H,9-20H2,1-8H3/t21?,23-,24+,25+,26-,27-,29+,30+,31-,32-/m1/s1 C08627 cpd05535 MNXM4039 Lupeol Lupeol C30H50O 426 ModelSEED 0 1 0 null 0 -0.99 12.8031 31:19.49 31:-0.84 null null null CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C MQYXUWHLBZFQQO-QGTGJCAVSA-N 6570;132397 InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1 C08628 CPD-90 cpd05536 MNXM47953 Cyanidin 3,5,3'-tri-O-glucoside Cyanidin 3,5,3'-tri-O-glucoside C33H39O21 771 ModelSEED -1 1 0 null 0 10000000 10000000 27:8.25;25:12.26;41:13.14;28:6.36;47:13.79;44:12.72 25:-3.74;41:-3.74;44:-3.74;32:-3.51;50:-3.51;47:-3.51 null null null OC[C@H]1O[C@@H](Oc2cc3c(oc2c2ccc(c(c2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)cc(=O)cc3O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O ZOEXTKFPTHFWDY-PQFOCHFESA-N 28215;23426;3971 InChI=1S/C33H40O21/c34-7-18-21(39)24(42)27(45)31(52-18)49-15-5-11(37)4-14-12(15)6-17(51-33-29(47)26(44)23(41)20(9-36)54-33)30(48-14)10-1-2-13(38)16(3-10)50-32-28(46)25(43)22(40)19(8-35)53-32/h1-6,18-29,31-36,39-47H,7-9H2,(H-,37,38)/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1 C08629 cpd05537 MNXM106330 3-Acetyllupeol 3-Acetyllupeol C32H52O2 468 ModelSEED 0 1 0 null 0 -38.44 12.8164 34:-7 null null null CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)C ODSSDTBFHAYYMD-YOJQYFTNSA-N 69744;6571 InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22-,23+,24-,25+,26-,27+,29+,30-,31+,32+/m0/s1 C08630 cpd05538 MNXM61507 Messagenin Messagenin C30H50O2 442 ModelSEED 0 1 0 null 0 -37.22 12.7992 16:18.85;32:19.49 16:-1.3;32:-0.65 null null null OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=O)C BSALBDFYJLSIOZ-UGWIBKDRSA-N 6783 InChI=1S/C29H48O3/c1-18(31)19-9-14-29(17-30)16-15-27(5)20(24(19)29)7-8-22-26(4)12-11-23(32)25(2,3)21(26)10-13-28(22,27)6/h19-24,30,32H,7-17H2,1-6H3/t19-,20+,21-,22+,23-,24+,26-,27+,28+,29+/m0/s1 C08631 cpd05539 MNXM67604 Papyriferic acid Papyriferic acid C35H55O8 603 ModelSEED -1 1 0 null 0 -277.46 9.85376 33:14.46;42:4.29 24:-6.77;40:-7.39;33:-3.03;15:-3.18 null null null CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](C([C@@H]3CC[C@]2([C@]2([C@H]1[C@H](CC2)[C@]1(C)CC[C@@H](O1)C(O)(C)C)C)C)(C)C)OC(=O)CC(=O)[O-] RLVAVWQAAQFUOP-GNYBQDBLSA-M 7919 InChI=1S/C35H56O8/c1-20(36)41-22-18-24-32(6)14-12-25(42-28(39)19-27(37)38)30(2,3)23(32)11-16-33(24,7)34(8)15-10-21(29(22)34)35(9)17-13-26(43-35)31(4,5)40/h21-26,29,40H,10-19H2,1-9H3,(H,37,38)/p-1/t21-,22+,23-,24+,25+,26+,29-,32-,33+,34+,35-/m0/s1 C08632 cpd05540 MNXM78071 Pristimerin Pristimerin C30H39O4 463 ModelSEED -1 1 0 null 0 -65.96 12.7529 34:6.85 29:-7.32;34:-6.36;32:-6.71 null null null COC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3(C(=CC=C4C3=CC(=O)C(=O)[CH]4C)[C@]1(CC2)C)C)C JFACETXYABVHFD-WXPPGMDDSA-N 8416 InChI=1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3/t23-,26-,27-,28+,29-,30+/m1/s1 C08633 cpd05541 MNXM81497 Sapelin A Sapelin A C30H50O4 474 ModelSEED 0 1 0 null 0 -100.85 9.68748 30:19.55;34:14.71;29:14.04 29:-3.12;30:-0.8;34:-3.06;24:-3.06 null null null O[C@@H]1C[C@H](CO[C@H]1C(O)(C)C)[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C YHJGJKRPDMVIKU-YXSNRNNOSA-N 9025 InChI=1S/C30H50O4/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)32)11-15-29(6)19(10-14-30(21,29)7)18-16-22(31)25(34-17-18)27(3,4)33/h8,18-20,22-25,31-33H,9-17H2,1-7H3/t18-,19+,20+,22-,23+,24-,25-,28-,29+,30-/m1/s1 C08634 cpd05542 MNXM83242 Taccalonolide A Taccalonolide A C36H46O14 702 ModelSEED 0 1 0 null 0 -466.67 11.493 22:13.35;39:12.24;31:15.91 22:-3.53;47:-3.25;35:-6.53;29:-7.49;41:-7.01;39:-3.99 null null null CC(=O)O[C@H]1[C@H]2[C@@H]([C@@H](O)C(=O)[C@@H]3[C@]2(C)[C@@H](OC(=O)C)[C@H]2O[C@H]2C3)[C@H]2[C@@]([C@H]1OC(=O)C)(C)[C@H]1[C@H](C)C=C3[C@]([C@@H]1[C@@H]2OC(=O)C)(C)[C@](C)(O)C(=O)O3 PTTJLTMUKRRHAT-VJAKQJMOSA-N 9388 InChI=1S/C36H46O14/c1-12-10-19-35(8,36(9,44)32(43)50-19)24-21(12)34(7)22(28(24)45-13(2)37)20-23(29(46-14(3)38)31(34)48-16(5)40)33(6)17(25(41)26(20)42)11-18-27(49-18)30(33)47-15(4)39/h10,12,17-18,20-24,26-31,42,44H,11H2,1-9H3/t12-,17-,18+,20+,21+,22-,23-,24+,26-,27+,28-,29+,30+,31+,33+,34-,35+,36-/m1/s1 C08635 cpd05543 MNXM83347 Taraxasterol Taraxasterol C30H50O 426 ModelSEED 0 1 0 null 0 15.41 12.9747 31:19.49 31:-0.84 null null null C=C1CC[C@]2([C@@H]([C@@H]1C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C XWMMEBCFHUKHEX-ZJJHUPNDSA-N HMDB35920 9401 InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1 C08636 CPD-6949 cpd05544 MNXM5304 Taraxerol Taraxerol C30H50O 426 ModelSEED 0 1 0 null 0 -2.32 12.6833 31:19.49 31:-0.84 null null null O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)C GGGUGZHBAOMSFJ-GADYQYKKSA-N HMDB34920 9402 InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22+,23+,24-,27-,28-,29-,30+/m0/s1 C08637 CPD-10667 cpd05545 MNXM87270 Tingenone Tingenone C28H35O3 419 ModelSEED -1 1 0 null 0 -22.62 12.7137 31:6.85 31:-6.36;27:-7.54;30:-6.81 null null null C[C@@H]1C[C@@H]2[C@@](CC1=O)(C)CC[C@@]1([C@]2(C)CC[C@@]2(C1=CC=C1C2=CC(=O)C(=O)[CH]1C)C)C WSTYNZDAOAEEKG-QSPBTJQRSA-N 9602 InChI=1S/C28H36O3/c1-16-13-23-25(3,15-21(16)30)9-11-27(5)22-8-7-18-17(2)24(31)20(29)14-19(18)26(22,4)10-12-28(23,27)6/h7-8,14,16,23,31H,9-13,15H2,1-6H3/t16-,23-,25+,26+,27+,28-/m1/s1 C08638 cpd05546 MNXM145807 Cyanin Cyanin C27H29O16 609 ModelSEED -1 1 0 null 0 10000000 10000000 33:12.94;15:6.31;41:7.3;23:12.43;42:13.54;35:11.48 33:-3.74;23:-3.74;40:-3.51;30:-3.51;42:-3.49;15:-6.22 null null null OC[C@H]1O[C@@H](Oc2cc(=O)cc3c2cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c(o3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O RDFLLVCQYHQOBU-ZOTFFYTFSA-N 3978;71511 InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 C08639 CPD-7138 cpd05547 MNXM48966 Delphinidin 3,3',5'-tri-O-glucoside Delphinidin 3,3',5'-tri-O-glucoside C33H39O22 787 ModelSEED -1 1 0 null 0 10000000 10000000 45:13.2;42:12.76;26:12.29;27:8.03;30:7.39;23:6.03 42:-3.74;45:-3.74;26:-3.74;27:-5.56;33:-3.51;48:-3.51 null null null OC[C@H]1O[C@@H](Oc2cc3c(oc2c2cc(O[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)c(c(c2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)cc(=[O+])cc3[O-])[C@@H]([C@H]([C@@H]1O)O)O QLGDRYVFMZAWDU-KCRRSQHJSA-M 4383 InChI=1S/C33H40O22/c34-6-17-21(40)24(43)27(46)31(53-17)50-14-1-9(2-15(20(14)39)51-32-28(47)25(44)22(41)18(7-35)54-32)30-16(5-11-12(38)3-10(37)4-13(11)49-30)52-33-29(48)26(45)23(42)19(8-36)55-33/h1-5,17-19,21-29,31-36,40-48H,6-8H2,(H2-,37,38,39)/p-1/t17-,18-,19-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1 C08640 cpd05548 MNXM6275 Gentiodelphin Gentiodelphin C51H51O28 1111 ModelSEED -1 1 0 null 0 10000000 10000000 28:7.63;78:12.05;20:11.15;77:8.97;29:6.35;75:8.42 26:-3.74;78:-6.28;79:-6.28;29:-6.22;75:-6.3;28:-5.53 null null null OC[C@H]1O[C@@H](Oc2cc3c(oc2c2cc(O)c(c(c2)O[C@@H]2O[C@H](COC(=O)/C=C/c4ccc(c(c4)O)O)[C@H]([C@@H]([C@H]2O)O)O)O)cc(=O)cc3O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(c(c3)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O CMHKKALEZOJWDP-JXKRDHHRSA-N 5319 InChI=1S/C51H52O28/c52-16-33-39(62)42(65)45(68)51(77-33)76-32-15-23-29(13-22(53)14-30(23)74-49-46(69)43(66)40(63)34(78-49)17-71-36(59)7-3-19-1-5-24(54)26(56)9-19)73-48(32)21-11-28(58)38(61)31(12-21)75-50-47(70)44(67)41(64)35(79-50)18-72-37(60)8-4-20-2-6-25(55)27(57)10-20/h1-15,33-35,39-47,49-52,62-70H,16-18H2,(H6-,53,54,55,56,57,58,59,60,61)/t33-,34-,35-,39-,40-,41-,42+,43+,44+,45-,46-,47-,49-,50-,51-/m1/s1 C08641 CPD-7965 cpd05549 MNXM55951 Heavenly blue anthocyanin Heavenly blue anthocyanin C79H89O45 1757 ModelSEED -1 1 0 null 0 10000000 10000000 31:8.33;114:9.26;33:6.37;75:9.71;80:10.18;88:12.37 119:-3.74;42:-3.74;88:-3.74;114:-5.11;80:-5.11;75:-5.13 null null null OC[C@H]1O[C@@H](Oc2cc(=O)cc3c2cc(O[C@@H]2O[C@H](COC(=O)/C=C/c4ccc(c(c4)O)O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(c(c5)O[C@@H]5O[C@H](CO)[C@H]([C@@H]([C@H]5O)O)O)O)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](COC(=O)/C=C/c4ccc(c(c4)O[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)O)[C@H]([C@@H]([C@H]2O)O)O)O)O)c(o3)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O KJWVJKNRDSKXQN-YQESIGIXSA-N 5630 InChI=1S/C79H90O45/c1-108-42-19-32(8-11-35(42)86)70-45(22-34-40(110-70)20-33(85)21-41(34)112-74-67(105)61(99)55(93)46(23-80)116-74)115-78-73(124-79-72(65(103)59(97)50(27-84)120-79)123-54(92)15-7-31-3-10-37(88)44(18-31)114-76-69(107)63(101)57(95)48(25-82)118-76)66(104)60(98)51(121-78)28-109-52(90)13-5-29-4-12-39(38(89)16-29)111-77-71(64(102)58(96)49(26-83)119-77)122-53(91)14-6-30-2-9-36(87)43(17-30)113-75-68(106)62(100)56(94)47(24-81)117-75/h2-22,46-51,55-69,71-84,93-107H,23-28H2,1H3,(H4-,85,86,87,88,89,91,92)/b13-5+/t46-,47-,48-,49-,50-,51-,55-,56-,57-,58-,59-,60-,61+,62+,63+,64+,65+,66+,67-,68-,69-,71-,72-,73-,74-,75-,76-,77-,78-,79+/m1/s1 C08642 cpd05550 MNXM56544 Hirsutidin Hirsutidin C18H14O7 342 ModelSEED -2 1 0 null 0 10000000 10000000 11:6.74;23:8.14;14:5.92 21:-6.15;23:-5.52;22:-7.22;14:-6.41;11:-6.32;13:-6.66 null null null COc1cc(=O)c2c(c1)oc(c(c2)O)c1cc(OC)c(c(c1)OC)O JGPCLGHKWGCWNO-UHFFFAOYSA-M 5728 InChI=1S/C18H16O7/c1-22-10-6-12(19)11-8-13(20)18(25-14(11)7-10)9-4-15(23-2)17(21)16(5-9)24-3/h4-8H,1-3H3,(H2-,19,20,21)/p-1 C08643 cpd05551 MNXM18465 Hispidol Hispidol C15H10O4 254 ModelSEED 0 1 0 null 0 -43.82 3.05779 12:7.34;19:8.84 8:-8.31;12:-7;19:-6.37 null null null Oc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)O KEZLDSPIRVZOKZ-AUWJEWJLSA-N HMDB33153 5731 InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)7-14-15(18)12-6-5-11(17)8-13(12)19-14/h1-8,16-17H/b14-7- C08644 CPD-12037 cpd05552 MNXM38716 6-Hydroxycyanidin 6-Hydroxycyanidin C15H8O7 300 ModelSEED -2 1 0 null 0 10000000 10000000 14:6.52;21:11.72;11:9.06;15:4.85;13:10.76;22:7.64 21:-6.34;15:-7.06;11:-6.69;13:-6.6;14:-6.4;22:-6.39 null null null [O-]c1cc2c(oc1c1ccc(c(c1)O)O)cc(c(c2=[O+])O)[O-] PWDAKBACEAGRSH-UHFFFAOYSA-M 28090;20723;2188 InChI=1S/C15H10O7/c16-8-2-1-6(3-9(8)17)15-11(19)4-7-12(22-15)5-10(18)14(21)13(7)20/h1-5H,(H5-,16,17,18,19,20,21)/p-1 C08646 cpd05553 MNXM94735 Cyanidin 3-O-galactoside Cyanidin 3-O-galactoside C21H19O11 447 ModelSEED -1 1 0 null 0 10000000 10000000 25:6.02;19:11.51;26:7.96;27:7.18;23:12.68;31:13.54 23:-3.74;30:-3.51;31:-3.49;25:-6.32;27:-6.22;32:-2.9 null null null OC[C@H]1O[C@@H](Oc2cc3c(=O)cc(cc3oc2c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@H]1O)O)O RKWHWFONKJEUEF-WVXKDWSHSA-M HMDB37977 27475;23428;3973;71515;77935 InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p-1/t16-,17+,18+,19-,21-/m1/s1 C08647 CPD-14998 cpd05554 MNXM57819 Isobavachalcone Isobavachalcone C20H20O4 324 ModelSEED 0 1 0 null 0 -41.12 2.36042 24:9.4;13:7.23;8:18.44;6:8.8 24:-6.35;6:-6.32;9:-7.44;13:-7.03 null null null CC(=CCc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1)O)C DUWPGRAKHMEPCM-IZZDOVSWSA-M 28106;24881;5984 InChI=1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3/p-1/b11-6+ C08648 cpd05555 MNXM57833 Isobutrin Isobutrin C27H32O15 596 ModelSEED 0 1 0 null 0 -422.4 3.88969 28:7.74;8:12.35;16:9.36;37:13.35;17:12.85;41:13.82 8:-3.74;37:-3.74;40:-3.51;13:-3.51;17:-3.49;41:-3.49 null null null OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)C(=O)/C=C/c2ccc(c(c2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O XOTWNDIAAITUKR-KUUXHJTOSA-M 5989 InChI=1S/C27H32O15/c28-9-18-20(33)22(35)24(37)26(41-18)39-12-3-4-13(16(32)8-12)14(30)5-1-11-2-6-15(31)17(7-11)40-27-25(38)23(36)21(34)19(10-29)42-27/h1-8,18-29,31-38H,9-10H2/p-1/b5-1+/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1 C08649 cpd05556 MNXM1430 Isoliquiritigenin Isoliquiritigenin C15H12O4 256 ModelSEED 0 1 0 null 0 -65.96 2.06222 19:9.51;5:18.47;8:8.87;13:7.42 13:-6.98;8:-6.27;19:-6.35;6:-7.44 null null null Oc1ccc(cc1)/C=C/C(=O)c1ccc(cc1O)O DXDRHHKMWQZJHT-FPYGCLRLSA-M HMDB37316 310312;43173;6022;77948;94010 InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/p-1/b8-3+ C08650 CPD-3041 cpd05557 MNXM59907 Leptosidin Leptosidin C16H12O6 300 ModelSEED 0 1 0 null 0 -108.13 3.26976 21:12.26;22:8.35;12:7.72 22:-6.7;12:-6.14;21:-6.31;10:-8.52;8:-6.97 null null null COc1c(O)ccc2c1O/C(=C\c1ccc(c(c1)O)O)/C2=O PFRGTMTYWMVLMU-QPEQYQDCSA-N 6412 InChI=1S/C16H12O6/c1-21-16-11(18)5-3-9-14(20)13(22-15(9)16)7-8-2-4-10(17)12(19)6-8/h2-7,17-19H,1H3/b13-7- C08651 cpd05558 MNXM93552 Luteolinidin Luteolinidin C15H9O5 269 ModelSEED -1 1 0 null 0 10000000 10000000 20:8.15;13:7.35;19:11.62;9:6.21 19:-6.34;9:-6.31;20:-6.38;13:-6.21 null null null O=c1cc2oc(ccc2c(c1)O)c1ccc(c(c1)O)O GDNIGMNXEKGFIP-UHFFFAOYSA-N HMDB29249 6584 InChI=1S/C15H10O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1-7H,(H3-,16,17,18,19) C08652 CPD-11945 cpd05559 MNXM61015 Malonylawobanin Malonylawobanin C39H35O22 855 ModelSEED -3 1 0 null 0 10000000 10000000 28:6.22;58:3.32;19:10.91;61:9.39;27:6.91;26:12.41 39:-3.74;26:-3.74;28:-6.22;19:-6.4;20:-6.4;61:-5.95 null null null O=C(/C=C/c1ccc(cc1)O)OC[C@H]1O[C@@H](Oc2cc3c(cc(=O)cc3oc2c2cc(O)c(c(c2)O)O)O[C@@H]2O[C@H](COC(=O)CC(=O)[O-])[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O LXITVYYZHYMDFB-AWJFVBHYSA-M 6665 InChI=1S/C39H38O22/c40-17-4-1-15(2-5-17)3-6-28(46)55-13-25-31(49)34(52)36(54)39(61-25)59-24-11-19-22(57-37(24)16-7-20(42)30(48)21(43)8-16)9-18(41)10-23(19)58-38-35(53)33(51)32(50)26(60-38)14-56-29(47)12-27(44)45/h1-11,25-26,31-36,38-39,49-54H,12-14H2,(H5-,40,41,42,43,44,45,46,48)/p-1/t25-,26-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1 C08653 cpd05560 MNXM33379 Acetylbrowniine Acetylbrowniine C27H43NO8 509 ModelSEED 0 1 0 null 0 10000000 10000000 27:14.13;19:12.51 13:-3.51;9:6.99;27:-3.5;33:-2.28;17:-3.07;24:-2.71 null null null COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](OC)[C@]([CH]3[NH+](C1)CC)(O)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)C)[C@H](C1)OC)O)OC BQMFTYVYHRJVMQ-VEUWJJFUSA-O 2414 InChI=1S/C27H43NO8/c1-7-28-12-24(13-32-3)9-8-18(34-5)26-16-10-15-17(33-4)11-25(30,19(16)20(15)36-14(2)29)27(31,23(26)28)22(35-6)21(24)26/h15-23,30-31H,7-13H2,1-6H3/p+1/t15-,16-,17+,18+,19-,20+,21-,22+,23?,24+,25-,26+,27-/m1/s1 C08654 cpd05561 MNXM40144 Aconifine Aconifine C34H47NO12 661 ModelSEED 0 1 0 null 0 10000000 10000000 8:13.98;28:12.78;29:14.67;33:13.38 8:-3.29;30:-2.42;12:6.21;14:-2.9;21:-3.38;29:-3 null null null COC[C@@]12C[NH+](CC)[CH]3[C@]4([C@@H]2[C@@H](OC)[C@H]3[C@@]2([C@@H]3[C@@]4(O)C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC GMSKTJVHWUUOMY-UHBPHNCFSA-O 2429 InChI=1S/C34H47NO12/c1-7-35-15-30(16-42-3)19(37)13-20(43-4)33-23(30)22(44-5)21(25(33)35)34(47-17(2)36)24-27(46-29(39)18-11-9-8-10-12-18)31(40,14-32(24,33)41)28(45-6)26(34)38/h8-12,19-28,37-38,40-41H,7,13-16H2,1-6H3/p+1/t19-,20+,21+,22+,23-,24+,25?,26+,27-,28+,30+,31-,32+,33-,34+/m1/s1 C08655 cpd05562 MNXM40476 Ajaconine Ajaconine C22H33NO3 359 ModelSEED 0 1 0 null 0 10000000 10000000 22:13.98;26:15.7 22:-3.24;10:6.24;26:-2.5;11:-6.13 null null null OCC[NH+]1C[C@]2(C)CCC[C@]34[CH]1O[C@@H](C[C@H]23)[C@]12[C@H]4C[C@H](CC1)C(=C)[C@H]2O RLXRCZIALRMBJR-VRMMQTGXSA-O 2523 InChI=1S/C22H33NO3/c1-13-14-4-7-22(18(13)25)16(10-14)21-6-3-5-20(2)12-23(8-9-24)19(21)26-17(22)11-15(20)21/h14-19,24-25H,1,3-12H2,2H3/p+1/t14-,15+,16-,17+,18+,19?,20-,21-,22+/m0/s1 C08656 cpd05563 MNXM42117 Anhwiedelphinine Anhwiedelphinine C35H44N2O10 652 ModelSEED 0 1 0 null 0 10000000 10000000 21:12.35;26:14.1 26:-3.51;13:-3.53;17:-3.1;11:4.96;27:-2.73;31:-2.29 null null null CO[C@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13[CH]4[C@]2(O)[C@@H](OC)[C@@H]1[C@](C=N4)(CC[C@@H]3OC)COC(=O)c1ccccc1N1C(=O)C[C@@H](C1=O)C)OC ZXTOPWJFZABXSX-BMRUPKHXSA-N 2726 InChI=1S/C35H44N2O10/c1-17-12-24(38)37(29(17)39)21-9-7-6-8-18(21)30(40)47-16-32-11-10-23(44-3)34-20-13-19-22(43-2)14-33(41,25(20)26(19)45-4)35(42,31(34)36-15-32)28(46-5)27(32)34/h6-9,15,17,19-20,22-23,25-28,31,41-42H,10-14,16H2,1-5H3/t17-,19+,20+,22-,23-,25+,26-,27+,28-,31?,32-,33+,34-,35+/m0/s1 C08657 cpd05564 MNXM42174 Anopterine Anopterine C31H43NO7 541 ModelSEED 0 1 0 null 0 10000000 10000000 24:15.37;12:13.14;23:14.69 12:-3.59;23:-3.21;9:6.9;33:-7.16;31:-6.56;24:-2.7 null null null C/C=C(/C(=O)O[C@@H]1[C@@H]2C(=C)C[C@]34[CH]2[CH]2[C@@]5([C@@H]3[C@@H]1OC(=O)/C(=C/C)/C)C[C@@H](O)C[C@]([C@]5([C@H](C4)O)O)(C[NH+]2C)C)\C PISLVTVZMHAKFK-CXROCBCRSA-O 2746 InChI=1S/C31H43NO7/c1-8-15(3)26(35)38-22-20-17(5)10-29-13-19(34)31(37)28(6)11-18(33)12-30(31,25(21(20)29)32(7)14-28)24(29)23(22)39-27(36)16(4)9-2/h8-9,18-25,33-34,37H,5,10-14H2,1-4,6-7H3/p+1/b15-8+,16-9+/t18-,19-,20+,21?,22+,23+,24+,25?,28-,29-,30-,31-/m0/s1 C08658 cpd05565 MNXM57548 Inuline Inuline C32H46N2O8 586 ModelSEED 0 1 0 null 0 10000000 10000000 40:19.4;27:14.13;19:12.51 40:2.05;27:-3.5;33:-2.27;9:6.92;17:-3.07;29:-2.71 null null null CO[C@H]1[C@@H]2[C@]3(CC[C@@H]([C@@]42[CH]([C@@]1(O)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2OC)OC)[NH+](C3)CC)OC)COC(=O)c1ccccc1N NNDHDYDFEDRMGH-CAEIVAEBSA-O 2759 InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3/p+1/t18-,19-,21+,22+,23-,24+,25-,26+,28?,29+,30-,31+,32-/m1/s1 C08659 cpd05566 MNXM42930 Atisine Atisine C22H33NO2 343 ModelSEED 0 1 0 null 0 10000000 10000000 23:19.71 10:6.94;11:-6.16;23:-0.75 null null null C=C1[C@H]2CC[C@@]3([C@@H]1O)[C@@H](C2)[C@@]12CCC[C@]([C@H]2CC3)(C[NH+]2[CH]1OCC2)C KWVIBDAKHDJCNY-LHCLZMBSSA-O 2909 InChI=1S/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/p+1/t15-,16+,17+,18+,19?,20-,21-,22-/m0/s1 C08660 cpd05567 MNXM43046 Avadharidine Avadharidine C36H51N3O10 685 ModelSEED 0 1 0 null 0 10000000 10000000 39:11.52;27:14.11;19:12.55;48:15.44 33:-2.34;48:-0.86;13:-3.32;9:6.92;29:-2.83;39:-1.42 null null null CO[C@@H]1[C@H]2[C@@]34[CH]([C@@]1(O)[C@@]1(O)C[C@@H]([C@H]5C[C@@H]4[C@@H]1[C@H]5OC)OC)[NH+](C[C@@]2(CC[C@@H]3OC)COC(=O)c1ccccc1NC(=O)CCC(=O)N)CC ZBALYAJAWGGUCX-OVHFASGNSA-O 2934 InChI=1S/C36H51N3O10/c1-6-39-17-33(18-49-31(42)19-9-7-8-10-22(19)38-26(41)12-11-25(37)40)14-13-24(46-3)35-21-15-20-23(45-2)16-34(43,27(21)28(20)47-4)36(44,32(35)39)30(48-5)29(33)35/h7-10,20-21,23-24,27-30,32,43-44H,6,11-18H2,1-5H3,(H2,37,40)(H,38,41)/p+1/t20-,21-,23+,24+,27-,28+,29-,30-,32?,33+,34-,35+,36-/m1/s1 C08661 cpd05568 MNXM43318 Barbinine Barbinine C36H46N2O10 666 ModelSEED 0 1 0 null 0 10000000 10000000 27:15.66;19:12.42;10:13.83 9:6.22;32:-2.43;19:-3.86;27:-3.53;17:-3.41;13:-2.92 null null null CC[NH+]1C[C@@]2(CC[C@@H]([C@]34[CH]1[C@](O)([C@H]([C@H]23)OC)[C@@]1([C@@H]2[C@H]4C[C@H](C2=O)[C@H](C1)OC)O)OC)COC(=O)c1ccccc1N1C(=O)C[C@@H](C1=O)C VBFGMIUWGBSAGV-UCFHPTPSSA-O 2992 InChI=1S/C36H46N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34(43,26(21)27(20)40)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26,28-29,32,43-44H,6,11-17H2,1-5H3/p+1/t18-,20+,21+,23-,24-,26+,28+,29-,32?,33-,34+,35-,36+/m0/s1 C08662 cpd05569 MNXM43399 Beiwutine Beiwutine C32H43NO12 633 ModelSEED 0 1 0 null 0 10000000 10000000 21:14.91;28:12.78;29:14.41;8:13.91;31:13.36 12:6.19;8:-3.29;14:-3.18;21:-3;29:-3;30:-2.57 null null null COC[C@@]12C[NH+](C)[CH]3[C@]4([C@@H]2[C@@H](OC)[C@H]3[C@@]2([C@@H]3[C@@]4(O)C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC GPTAWZLFSGYZGC-JDMPSTDXSA-O 3004 InChI=1S/C33H45NO12/c1-16(35)46-33-20-21(43-5)22-29(15-41-3)14-34(2)24(20)32(22,19(42-4)12-18(29)36)31(40)13-30(39,27(44-6)25(33)37)26(23(31)33)45-28(38)17-10-8-7-9-11-17/h7-11,18-27,36-37,39-40H,12-15H2,1-6H3/p+1/t18-,19+,20+,21+,22-,23+,24?,25+,26-,27+,29+,30-,31+,32-,33+/m1/s1 C08663 cpd05570 MNXM44272 Bikhaconitine Bikhaconitine C36H51NO11 673 ModelSEED 0 1 0 null 0 10000000 10000000 27:13.17 27:-3.6;13:-3.49;29:-2.28;9:7.29;21:-3.06;33:-2.71 null null null COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@H]([CH]3[NH+](C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccc(c(c2)OC)OC)([C@H](C1)OC)O)OC(=O)C)OC CYIFGHJXUWZGSW-GRXCUHEDSA-O 3097 InChI=1S/C36H51NO11/c1-9-37-17-33(18-41-3)13-12-24(44-6)36-21-15-34(40)25(45-7)16-35(48-19(2)38,27(30(36)37)28(46-8)29(33)36)26(21)31(34)47-32(39)20-10-11-22(42-4)23(14-20)43-5/h10-11,14,21,24-31,40H,9,12-13,15-18H2,1-8H3/p+1/t21-,24+,25+,26-,27+,28+,29-,30?,31-,33+,34+,35-,36+/m1/s1 C08664 cpd05571 MNXM44840 Browniine Browniine C25H41NO7 467 ModelSEED 0 1 0 null 0 10000000 10000000 29:14.75;19:12.5;27:14 9:6.99;27:-3.5;32:-2.28;17:-3.07;29:-3;24:-2.71 null null null COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](OC)[C@]([CH]3[NH+](C1)CC)(O)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)OC MODXUQZMEBLSJD-YAEAOFIFSA-O 3187 InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(32-4)24-14-9-13-15(31-3)10-23(28,17(14)18(13)27)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/p+1/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24+,25-/m1/s1 C08665 cpd05572 MNXM45341 Cammaconine Cammaconine C23H37NO5 407 ModelSEED 0 1 0 null 0 10000000 10000000 24:13.98;26:14.62;22:15.23 24:-3.16;13:-3.16;9:6.95;28:-2.54;22:-2.78;26:-3 null null null CC[NH+]1C[C@]2(CO)CC[C@@H]([C@]34[CH]1[C@H](C[C@H]23)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2O)OC)OC WCEASIFXIDFWHE-JPAZAREGSA-O 3340 InChI=1S/C23H37NO5/c1-4-24-10-21(11-25)6-5-17(29-3)23-13-7-12-15(28-2)9-22(27,18(13)19(12)26)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2,1-3H3/p+1/t12-,13-,14+,15+,16-,17+,18-,19+,20?,21+,22+,23-/m1/s1 C08666 cpd05573 MNXM45655 Cardiopetalidine Cardiopetalidine C21H33NO4 363 ModelSEED 0 1 0 null 0 10000000 10000000 25:15.06;23:14.07;13:14.56;15:13.05 7:7.01;23:-3.46;25:-2.97;13:-2.97;15:-3.55 null null null CC[NH+]1C[C@]2(C)CC[C@@H]([C@]34[CH]1[C@](O)(C[C@H]23)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)CC1)O)O AIQHURFKXYCRCF-DFKOQAFRSA-O 3412 InChI=1S/C21H33NO4/c1-3-22-10-18(2)6-5-14(23)21-12-8-11-4-7-19(25,15(12)16(11)24)20(26,17(21)22)9-13(18)21/h11-17,23-26H,3-10H2,1-2H3/p+1/t11-,12+,13+,14-,15+,16-,17?,18-,19+,20+,21+/m0/s1 C08667 cpd05574 MNXM81882 Cashmiradelphine Cashmiradelphine C37H52N2O11 700 ModelSEED 0 1 0 null 0 10000000 10000000 39:11.52;19:12.55;27:14.14 13:-3.5;33:-2.27;9:6.92;17:-3.06;29:-2.7;39:-1.42 null null null COC(=O)CCC(=O)Nc1ccccc1C(=O)OC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](OC)[C@]([CH]3[NH+](C1)CC)(O)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC)[C@H](C1)OC)O)OC SVMCGAKQNRLCHV-RIBDQKFBSA-O 3450 InChI=1S/C37H52N2O11/c1-7-39-18-34(19-50-32(42)20-10-8-9-11-23(20)38-26(40)12-13-27(41)47-4)15-14-25(46-3)36-22-16-21-24(45-2)17-35(43,28(22)29(21)48-5)37(44,33(36)39)31(49-6)30(34)36/h8-11,21-22,24-25,28-31,33,43-44H,7,12-19H2,1-6H3,(H,38,40)/p+1/t21-,22-,24+,25+,28-,29+,30-,31+,33?,34+,35-,36+,37-/m1/s1 C08668 cpd05575 MNXM45765 Cassaidine Cassaidine C24H42NO4 408 ModelSEED 1 1 0 null 0 -76.61 4.85065 17:19.49 24:-7.07;17:-1.03;27:8.42;18:-0.39 null null null C[NH+](CCOC(=O)/C=C/1\CC[C@H]2[C@H]([C@H]1C)[C@@H](O)C[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C JKPVSFQJGXEMSU-CHEGSHICSA-O 3453 InChI=1S/C24H41NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17-20,22,26-27H,7-12,14H2,1-6H3/p+1/b16-13+/t15-,17-,18-,19-,20-,22-,24+/m0/s1 C08669 cpd05576 MNXM45766 Cassaine Cassaine C24H40NO4 406 ModelSEED 1 1 0 null 0 -70.05 4.83044 17:19.55;7:19.78 17:-0.81;18:-7.59;24:-6.9;27:7.72 null null null C[NH+](CCOC(=O)/C=C/1\CC[C@H]2[C@H]([C@H]1C)C(=O)C[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C GMHWATCMBXIANN-IOJUAHGHSA-O 3454 InChI=1S/C24H39NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17,19-20,22,27H,7-12,14H2,1-6H3/p+1/b16-13+/t15-,17-,19-,20-,22-,24+/m0/s1 C08670 cpd05577 MNXM47568 Condelphine Condelphine C25H39NO6 449 ModelSEED 0 1 0 null 0 10000000 10000000 13:14.75;22:14.04 22:-3.16;9:6.95;13:-2.97;26:-3.1;28:-2.49;31:-7.01 null null null COC[C@]12CC[C@@H]([C@@]34[C@@H]2C[C@@H]([CH]3[NH+](C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)C)[C@H](C1)OC)O)O ZEBMMHUDQRRILP-WZSMAATHSA-O 3852 InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3/p+1/t14-,15-,16+,17+,18-,19+,20-,21+,22?,23+,24+,25-/m1/s1 C08671 cpd05578 MNXM47858 Cuauchichicine Cuauchichicine C22H33NO2 343 ModelSEED 0 1 0 null 0 10000000 10000000 10:6.24;11:-6.14;24:-7.56 null null null C[C@@H]1[C@H]2CC[C@@H]3[C@](C1=O)(C2)CC[C@H]1[C@]23CCC[C@@]1(C)C[NH+]1[C@@H]2OCC1 BGZNEAVTIQGRHL-SHOKWQLJSA-O 3934 InChI=1S/C22H33NO2/c1-14-15-4-5-17-21(12-15,18(14)24)9-6-16-20(2)7-3-8-22(16,17)19-23(13-20)10-11-25-19/h14-17,19H,3-13H2,1-2H3/p+1/t14-,15+,16-,17-,19+,20+,21-,22+/m1/s1 C08672 cpd05579 MNXM33367 14-Deacetylnudicauline 14-Deacetylnudicauline C36H48N2O10 668 ModelSEED 0 1 0 null 0 10000000 10000000 29:14.75;19:12.5;27:14 17:-3.4;27:-3.5;13:-2.91;32:-2.42;9:6.92;29:-3 null null null CC[NH+]1C[C@@]2(CC[C@@H]([C@]34[CH]1[C@](O)([C@H]([C@H]23)OC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)OC)COC(=O)c1ccccc1N1C(=O)C[C@@H](C1=O)C GFWYSOWSJXKFFQ-ITNXDDNLSA-O 754 InChI=1S/C36H48N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34(43,26(21)27(20)40)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26-29,32,40,43-44H,6,11-17H2,1-5H3/p+1/t18-,20+,21+,23-,24-,26+,27-,28+,29-,32?,33-,34+,35-,36+/m0/s1 C08673 cpd05580 MNXM48954 Delavaine A Delavaine A C38H54N2O11 714 ModelSEED 0 1 0 null 0 10000000 10000000 39:11.43;19:12.54;27:14.14 13:-3.5;33:-2.27;9:6.92;39:-1.45;17:-3.06;29:-2.7 null null null COC(=O)C[CH](C(=O)Nc1ccccc1C(=O)OC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](OC)[C@]([CH]3[NH+](C1)CC)(O)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC)[C@H](C1)OC)O)OC)C JCUPDVBWNHFOAD-LVBPXUMQSA-O 4377 InChI=1S/C38H54N2O11/c1-8-40-18-35(19-51-33(43)21-11-9-10-12-24(21)39-32(42)20(2)15-27(41)48-5)14-13-26(47-4)37-23-16-22-25(46-3)17-36(44,28(23)29(22)49-6)38(45,34(37)40)31(50-7)30(35)37/h9-12,20,22-23,25-26,28-31,34,44-45H,8,13-19H2,1-7H3,(H,39,42)/p+1/t20?,22-,23-,25+,26+,28-,29+,30-,31+,34?,35+,36-,37+,38-/m1/s1 C08674 cpd05581 MNXM48956 Delcorine Delcorine C26H41NO7 479 ModelSEED 0 1 0 null 0 10000000 10000000 20:13.74 7:6.58;28:-3.39;33:-2.21;20:-3.35;13:-2.99;29:-2.64 null null null COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](O)[C@]2([CH]3[NH+](C1)CC)OCO[C@@]12[C@@H]2[C@H]4C[C@@H]([C@@H]2OC)[C@H](C1)OC)OC XTLROSDJDZHIIK-VIGIWSGCSA-O 4380 InChI=1S/C26H41NO7/c1-6-27-11-23(12-29-2)8-7-17(31-4)25-15-9-14-16(30-3)10-24(18(15)19(14)32-5)26(22(25)27,34-13-33-24)21(28)20(23)25/h14-22,28H,6-13H2,1-5H3/p+1/t14-,15-,16+,17+,18-,19+,20-,21+,22?,23+,24-,25+,26-/m1/s1 C08675 cpd05582 MNXM48957 Delcosine Delcosine C24H39NO7 453 ModelSEED 0 1 0 null 0 10000000 10000000 28:14.47;19:12.5;13:14.99;26:13.91 9:6.71;23:-2.88;31:-2.39;17:-3.37;13:-2.97;28:-3 null null null COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](OC)[C@]([CH]3[NH+](C1)CC)(O)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)O BMZNJVXOLCBDPZ-AXCJZLSHSA-O 4381 InChI=1S/C24H39NO7/c1-5-25-10-21(11-30-2)7-6-15(26)23-13-8-12-14(31-3)9-22(28,16(13)17(12)27)24(29,20(23)25)19(32-4)18(21)23/h12-20,26-29H,5-11H2,1-4H3/p+1/t12-,13-,14+,15+,16-,17+,18-,19+,20?,21+,22-,23+,24-/m1/s1 C08676 cpd05583 MNXM48970 Delphinine Delphinine C33H45NO9 599 ModelSEED 0 1 0 null 0 10000000 10000000 29:13.17 11:7.55;29:-3.6;13:-3.49;24:-2.28;14:-3.06;33:-2.71 null null null COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@H]([CH]3[NH+](C1)C)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccccc2)([C@H](C1)OC)O)OC(=O)C)OC REVYTWNGZDPRKE-UWZYQZSNSA-O 4384 InChI=1S/C33H45NO9/c1-18(35)43-32-15-22(40-5)31(37)14-20(23(32)28(31)42-29(36)19-10-8-7-9-11-19)33-21(39-4)12-13-30(17-38-3)16-34(2)27(33)24(32)25(41-6)26(30)33/h7-11,20-28,37H,12-17H2,1-6H3/p+1/t20-,21+,22+,23-,24+,25+,26-,27?,28-,30+,31+,32-,33+/m1/s1 C08677 cpd05584 MNXM48971 Delsoline Delsoline C25H41NO7 467 ModelSEED 0 1 0 null 0 10000000 10000000 19:12.51;26:14.01;13:14.74 9:6.71;13:-2.97;23:-3.48;17:-3.04;32:-2.24;28:-2.67 null null null COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](OC)[C@]([CH]3[NH+](C1)CC)(O)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC)[C@H](C1)OC)O)O JVBLTQQBEQQLEV-YAEAOFIFSA-O 4385 InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(27)24-14-9-13-15(31-3)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/p+1/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24+,25-/m1/s1 C08678 cpd05585 MNXM48998 Deltaline Deltaline C27H41NO8 507 ModelSEED 0 1 0 null 0 10000000 10000000 10:13.92 7:6.52;14:-3.28;10:-3.27;33:-2.34;29:-2.82;26:-4.19 null null null CO[C@H]1C[C@@]23OCO[C@]43[C@@H](OC(=O)C)[C@H]3[C@@]5([C@@]6(C[C@H]1[C@@H]([C@H]26)OC)O)[CH]4[NH+](CC)C[C@]3(C)CC[C@@H]5OC DTTPWCNKTMQMTE-DZZCPBQSSA-O 4387 InChI=1S/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3/p+1/t15-,16+,17+,18+,19+,20-,21+,22?,23+,24+,25-,26-,27-/m1/s1 C08679 cpd05586 MNXM49059 Denudatine Denudatine C22H33NO2 343 ModelSEED 0 1 0 null 0 10000000 10000000 16:14.71;22:13.92 9:7.24;22:-3.22;16:-2.97 null null null CC[NH+]1C[C@]2(C)CCC[C@]34[C@H]1[CH](C[C@H]23)[C@]12[C@H]4[C@@H](O)[C@H](CC1)C(=C)[C@H]2O OVXLNQAYPUEDSI-CNEDWAKUSA-O 4402 InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/p+1/t13-,14?,15-,16+,17-,18-,19-,20+,21+,22+/m1/s1 C08680 cpd05587 MNXM51902 Elatine Elatine C38H50N2O10 694 ModelSEED 0 1 0 null 0 10000000 10000000 13:-3.44;34:-2.26;25:-4.19;18:-3.04;30:-2.69;7:6.8 null null null CC[NH+]1C[C@@]2(CC[C@@H]([C@]34[CH]1[C@]1(OCO[C@@]51[C@@H]1[C@H]4C[C@@H]([C@@H]1OC)[C@H](C5)OC)[C@H]([C@H]23)OC)OC)COC(=O)c1ccccc1N1C(=O)C[CH](C1=O)C KOWWOODYPWDWOJ-LVBPXUMQSA-O 4768 InChI=1S/C38H50N2O10/c1-7-39-17-35(18-48-33(43)21-10-8-9-11-24(21)40-27(41)14-20(2)32(40)42)13-12-26(45-4)37-23-15-22-25(44-3)16-36(28(23)29(22)46-5)38(34(37)39,50-19-49-36)31(47-6)30(35)37/h8-11,20,22-23,25-26,28-31,34H,7,12-19H2,1-6H3/p+1/t20?,22-,23-,25+,26+,28-,29+,30-,31+,34?,35+,36-,37+,38-/m1/s1 C08681 cpd05588 MNXM52560 Erythrophleguine Erythrophleguine C25H40NO6 450 ModelSEED 1 1 0 null 0 -145.35 4.88543 13:19.68;12:13.3 17:-7.32;12:-3.54;27:-6.75;18:-8.12;30:7.72 null null null COC(=O)[C@@]1(C)CCC[C@]2([C@H]1[C@@H](O)C(=O)[C@@H]1[C@@H]2CC/C(=C\C(=O)OCC[NH+](C)C)/[C@@H]1C)C DFDLSTQZQLKKOB-KQYSUTHUSA-O 4848 InChI=1S/C25H39NO6/c1-15-16(14-18(27)32-13-12-26(4)5)8-9-17-19(15)20(28)21(29)22-24(17,2)10-7-11-25(22,3)23(30)31-6/h14-15,17,19,21-22,29H,7-13H2,1-6H3/p+1/b16-14+/t15-,17-,19-,21-,22+,24+,25-/m0/s1 C08682 cpd05589 MNXM53080 Falaconitine Falaconitine C34H47NO10 629 ModelSEED 0 1 0 null 0 10000000 10000000 30:13.11;23:14.55 13:-2.75;9:6.97;24:-2.32;17:-3.53;33:-3.1;23:-3 null null null COC[C@@]12C[NH+](CC)[CH]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3C2=C[C@@H]([C@]3(C[C@@H]4[C@@H]2[C@H]3OC(=O)c2ccc(c(c2)OC)OC)O)OC)[C@H](C[C@H]1O)OC AWCSAXLOUNZFKK-TUCMIPCLSA-O 4970 InChI=1S/C34H47NO10/c1-8-35-15-32(16-39-2)22(36)13-24(43-6)34-19-14-33(38)23(42-5)12-18(26(29(34)35)27(44-7)28(32)34)25(19)30(33)45-31(37)17-9-10-20(40-3)21(11-17)41-4/h9-12,19,22-30,36,38H,8,13-16H2,1-7H3/p+1/t19-,22-,23+,24+,25-,26+,27+,28-,29?,30-,32+,33+,34+/m1/s1 C08683 cpd05590 MNXM53365 Finaconitine Finaconitine C33H46N2O10 630 ModelSEED 0 1 0 null 0 10000000 10000000 26:14.54;19:13.05;17:12.12;8:13.86;40:11.5 14:-3.16;8:-3.59;19:-3.58;32:-2.54;40:-1.38;10:6.31 null null null CC[NH+]1C[C@@]2(CC[C@@H]([C@]34[CH]1[C@](O)(C[C@H]23)[C@@]1([C@@]2([C@@]4(O)C[C@@H]([C@@H]2OC)[C@H](C1)OC)O)O)OC)COC(=O)c1ccccc1NC(=O)C IUJWSEFNAUXHTB-PEOOALOTSA-O 5061 InChI=1S/C33H46N2O10/c1-6-35-16-28(17-45-26(37)19-9-7-8-10-21(19)34-18(2)36)12-11-24(43-4)32-23(28)15-29(38,27(32)35)30(39)14-22(42-3)20-13-31(32,40)33(30,41)25(20)44-5/h7-10,20,22-25,27,38-41H,6,11-17H2,1-5H3,(H,34,36)/p+1/t20-,22+,23-,24+,25+,27?,28+,29-,30+,31-,32+,33+/m1/s1 C08684 cpd05591 MNXM54771 Garryine Garryine C22H33NO2 343 ModelSEED 0 1 0 null 0 10000000 10000000 22:19.71 10:6.95;23:-6.16;22:-0.75 null null null C=C1[C@H]2CC[C@@H]3[C@]([C@H]1O)(C2)CC[C@H]1[C@]23CCC[C@@]1(C)[CH]1[NH+](C2)CCO1 IVNWJNHFVISYHC-ASBMQCJXSA-O 5278 InChI=1S/C22H33NO2/c1-14-15-4-5-17-21(12-15,18(14)24)9-6-16-20(2)7-3-8-22(16,17)13-23-10-11-25-19(20)23/h15-19,24H,1,3-13H2,2H3/p+1/t15-,16+,17+,18-,19?,20+,21+,22-/m0/s1 C08685 cpd05592 MNXM56229 Heteratisine Heteratisine C22H33NO5 391 ModelSEED 0 1 0 null 0 10000000 10000000 24:13.94;21:14.74 24:-3.21;27:-7.12;13:-2.93;7:6.94;21:-3 null null null CO[C@H]1CC[C@@]2([C@@H]3[C@]41[CH]([NH+](C2)CC)[C@@H]([C@H]3O)[C@@]1([C@@H]2[C@H]4C[C@H](CC1)OC2=O)O)C YPSAOPXJHSESSR-AGBQGJAZSA-O 5684 InChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-10H2,1-3H3/p+1/t11-,12+,13-,14+,15-,16+,17+,18?,20-,21+,22-/m0/s1 C08686 cpd05593 MNXM56265 Hetisine Hetisine C20H27NO3 329 ModelSEED 0 1 0 null 0 10000000 10000000 18:14.78;21:15.4;22:14.2 7:6.34;21:-2.7;22:-3;18:-2.99 null null null O[C@H]1C[C@@]2(C)C[NH+]3[CH]4[C@@]5(C1)[C@@H]2[CH]3C[C@]12[C@H]5[C@H](O)[C@H]([C@@H]([CH]41)O)C(=C)C2 PIWJSAMCEMZIDO-WLSCSOIGSA-O 5690 InChI=1S/C20H27NO3/c1-8-3-19-6-10-15-18(2)4-9(22)5-20(15)16(19)14(24)11(8)13(23)12(19)17(20)21(10)7-18/h9-17,22-24H,1,3-7H2,2H3/p+1/t9-,10?,11-,12?,13-,14+,15+,16+,17?,18-,19-,20-/m0/s1 C08687 cpd05594 MNXM56976 Hypaconitine Hypaconitine C33H45NO10 615 ModelSEED 0 1 0 null 0 10000000 10000000 30:13.53;27:12.86 28:-2.3;33:-3.09;30:-3.58;11:7.23;13:-2.73;20:-3.52 null null null COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@H]([CH]3[NH+](C1)C)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccccc2)([C@H]([C@@H]1O)OC)O)OC(=O)C)OC FIDOCHXHMJHKRW-VHQVDBNASA-O 5831 InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/p+1/t19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1 C08688 cpd05595 MNXM57043 Icaceine Icaceine C22H34NO4 376 ModelSEED 1 1 0 null 0 10000000 10000000 17:14.51 16:-7.17;25:9;17:-3.01;21:-5.49 null null null C[NH+]([CH]1CO[CH]2C1(C)CC[CH]1C2=C[C@@H]2[C@@H]3[C@]1(C)CC[C@@H]([C@@]3(C(=O)O2)C)O)C MRVMMDQTZLIFLF-IQTYJBGDSA-O 5858 InChI=1S/C22H33NO4/c1-20-9-7-16(24)22(3)17(20)14(27-19(22)25)10-12-13(20)6-8-21(2)15(23(4)5)11-26-18(12)21/h10,13-18,24H,6-9,11H2,1-5H3/p+1/t13?,14-,15?,16+,17-,18?,20-,21?,22+/m1/s1 C08689 cpd05596 MNXM57044 Icacine Icacine C22H32NO6 406 ModelSEED 1 1 0 null 0 10000000 10000000 29:11.59 5:-3.33;23:8.94;26:-7.29;21:-4.01;10:-5.68;29:-4.29 null null null C[NH+]([C@H]1CO[C@@H]2[C@@]1(C)CC[C@@H]1[C@@]32O[C@H]3[C@@H]2[C@@H]3[C@@]41CC[C@](OC4)([C@@]3(C(=O)O2)C)O)C VSTATNJCZCHFTM-QVPHZILJSA-O 5859 InChI=1S/C22H31NO6/c1-18-6-5-11-20-7-8-21(25,27-10-20)19(2)14(20)13(28-17(19)24)15-22(11,29-15)16(18)26-9-12(18)23(3)4/h11-16,25H,5-10H2,1-4H3/p+1/t11-,12-,13-,14-,15-,16+,18-,19-,20-,21-,22+/m0/s1 C08690 cpd05597 MNXM57278 Indaconitine Indaconitine C34H47NO10 629 ModelSEED 0 1 0 null 0 10000000 10000000 31:13.15;23:14.55 13:-3.49;24:-2.28;17:-3.07;9:6.91;23:-3;35:-2.71 null null null COC[C@@]12C[NH+](CC)[CH]3[C@]4([C@@H]2[C@@H](OC)[C@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H](C2)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC PHDZNMWTZQPAEW-ZIVNFORMSA-O 5890 InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3/p+1/t20-,21-,22+,23+,24-,25+,26+,27-,28?,29-,31+,32+,33-,34+/m1/s1 C08691 cpd05598 MNXM58535 Jesaconitine Jesaconitine C35H49NO12 675 ModelSEED 0 1 0 null 0 10000000 10000000 30:12.85;33:13.5;23:14.58 36:-3.09;11:6.59;13:-2.73;17:-3.52;23:-3;24:-2.31 null null null COC[C@@]12C[NH+](CC)[CH]3[C@]4([C@@H]2[C@@H](OC)[C@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccc(cc3)OC)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC MGTJNQWIXFSPLC-HQARQGIISA-O 6089 InChI=1S/C35H49NO12/c1-8-36-15-32(16-42-3)21(38)13-22(44-5)34-20-14-33(41)29(47-31(40)18-9-11-19(43-4)12-10-18)23(20)35(48-17(2)37,28(39)30(33)46-7)24(27(34)36)25(45-6)26(32)34/h9-12,20-30,38-39,41H,8,13-16H2,1-7H3/p+1/t20-,21-,22+,23-,24+,25+,26-,27?,28+,29-,30+,32+,33-,34+,35-/m1/s1 C08692 cpd05599 MNXM58953 Karakoline Karakoline C22H35NO4 377 ModelSEED 0 1 0 null 0 10000000 10000000 22:13.93;24:14.48;13:15 22:-3.16;13:-2.97;26:-2.78;7:7.07;24:-3 null null null CC[NH+]1C[C@]2(C)CC[C@@H]([C@]34[CH]1[C@H](C[C@H]23)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2O)OC)O HKQZUYOVMYOFIT-VHNBHZRZSA-O 6113 InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/p+1/t11-,12-,13+,14+,15-,16+,17-,18+,19?,20+,21+,22-/m1/s1 C08693 cpd05600 MNXM59749 Lappaconitine Lappaconitine C32H44N2O8 584 ModelSEED 0 1 0 null 0 10000000 10000000 20:12.77;37:11.66;25:14.22 27:-2.86;25:-3.48;13:-3.35;37:-1.38;32:-2.38;9:6.62 null null null CC[NH+]1C[C@@]2(CC[C@@H]([C@]34[CH]1[C@H](C[C@H]23)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@]1(O)[C@H]2OC)OC)OC)OC(=O)c1ccccc1NC(=O)C NWBWCXBPKTTZNQ-BAERZWJTSA-O 6378 InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/p+1/t19-,20+,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+/m1/s1 C08694 cpd05601 MNXM60162 Lindheimerine Lindheimerine C22H32NO2 342 ModelSEED 1 1 0 null 0 10000000 10000000 20:7.56;22:-6.95 null null null CC(=O)O[C@@H]1C(=C)[C@@H]2C[C@]31CC[C@H]1[C@]4([C@@H]3CC2)CCC[C@@]1(C)C[NH+]=C4 XLRFZCAOXVMMEG-CBDMQDTOSA-O 6475 InChI=1S/C22H31NO2/c1-14-16-5-6-18-21(11-16,19(14)25-15(2)24)10-7-17-20(3)8-4-9-22(17,18)13-23-12-20/h13,16-19H,1,4-12H2,2-3H3/p+1/t16-,17-,18-,19-,20+,21-,22+/m1/s1 C08695 cpd05602 MNXM60693 Lycaconitine Lycaconitine C36H48N2O10 668 ModelSEED 0 1 0 null 0 10000000 10000000 27:14.13;19:12.51 33:-2.26;27:-3.5;13:-3.49;9:6.92;17:-3.06;29:-2.7 null null null CO[C@H]1[C@@H]2[C@]3(CC[C@@H]([C@@]42[CH]([C@@]1(O)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2OC)OC)[NH+](C3)CC)OC)COC(=O)c1ccccc1N1C(=O)CCC1=O KFXVNXQXPRPLQA-CPIHIRBUSA-O 6587 InChI=1S/C36H48N2O10/c1-6-37-17-33(18-48-31(41)19-9-7-8-10-22(19)38-25(39)11-12-26(38)40)14-13-24(45-3)35-21-15-20-23(44-2)16-34(42,27(21)28(20)46-4)36(43,32(35)37)30(47-5)29(33)35/h7-10,20-21,23-24,27-30,32,42-43H,6,11-18H2,1-5H3/p+1/t20-,21-,23+,24+,27-,28+,29-,30+,32?,33+,34-,35+,36-/m1/s1 C08696 cpd05603 MNXM60702 Lycoctonine Lycoctonine C25H41NO7 467 ModelSEED 0 1 0 null 0 10000000 10000000 27:14.09;25:15.09;19:12.51 9:6.71;13:-3.5;32:-2.27;14:-3.07;25:-2.78;29:-2.7 null null null CO[C@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13[CH]4[C@]2(O)[C@@H](OC)[C@@H]1[C@@](C[NH+]4CC)(CO)CC[C@@H]3OC)OC YOTUXHIWBVZAJQ-YAEAOFIFSA-O 6590 InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/p+1/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24+,25-/m1/s1 C08697 cpd05604 MNXM61473 Mesaconitine Mesaconitine C33H45NO11 631 ModelSEED 0 1 0 null 0 10000000 10000000 30:12.85;32:13.5;23:14.58 11:6.85;35:-3.09;13:-2.73;17:-3.52;23:-3;24:-2.31 null null null COC[C@@]12C[NH+](C)[CH]3[C@]4([C@@H]2[C@@H](OC)[C@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC XUHJBXVYNBQQBD-TUWOXVOMSA-O 6773 InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/p+1/t18-,19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1 C08698 cpd05605 MNXM61888 Methyllycaconitine Methyllycaconitine C37H50N2O10 682 ModelSEED 0 1 0 null 0 10000000 10000000 27:14.13;19:12.51 33:-2.26;27:-3.5;13:-3.49;9:6.92;17:-3.06;29:-2.7 null null null CC[NH+]1C[C@@]2(CC[C@@H]([C@]34[CH]1[C@](O)([C@H]([C@H]23)OC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC)[C@H](C1)OC)O)OC)COC(=O)c1ccccc1N1C(=O)C[CH](C1=O)C XLTANAWLDBYGFU-VTLKBQQISA-O 43931;6880 InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/p+1/t19-,21+,22+,24-,25-,27+,28-,29+,30-,33-,34-,35+,36-,37+/m0/s1 C08699 cpd05606 MNXM528988 Napelline Napelline C22H33NO3 359 ModelSEED 0 1 0 null 0 10000000 10000000 13:14.54;24:15.11;23:13.88 24:-2.85;9:7.13;23:-3.22;13:-2.97 null null null CC[NH+]1C[C@]2(C)CC[C@@H]([C@]34[CH]1[C@H](C[C@H]23)[C@]12[C@H]4C[C@@H]([C@@H](C1)C(=C)[C@H]2O)O)O AZAZKLKDEOMJBJ-BOPAMEKVSA-O 7469;91754 InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/p+1/t12-,13-,14-,15+,16+,17-,18?,19+,20-,21-,22-/m0/s1 C08700 cpd05607 MNXM64929 Norerythrostachaldine Norerythrostachaldine C23H38NO5 408 ModelSEED 1 1 0 null 0 -109.26 4.77066 21:14.57 22:-7.41;14:-0.56;28:9.31;25:-6.8;21:-2.99 null null null C[NH2+]CCOC(=O)/C=C/1\CC[C@H]2[C@H]([C@H]1C)[C@@H](O)C[C@@H]1[C@]2(C)CC[C@@H]([C@]1(C)C=O)O UYLBTGMINJIZAG-PQTOTZOPSA-O 7626 InChI=1S/C23H37NO5/c1-14-15(11-20(28)29-10-9-24-4)5-6-16-21(14)17(26)12-18-22(16,2)8-7-19(27)23(18,3)13-25/h11,13-14,16-19,21,24,26-27H,5-10,12H2,1-4H3/p+1/b15-11+/t14-,16-,17-,18+,19-,21-,22+,23+/m0/s1 C08701 cpd05608 MNXM65045 Nudicauline Nudicauline C38H50N2O11 710 ModelSEED 0 1 0 null 0 10000000 10000000 27:14.13;19:12.51 17:-3.4;19:-3.86;27:-3.5;13:-2.91;33:-2.42;9:6.92 null null null CC[NH+]1C[C@@]2(CC[C@@H]([C@]34[CH]1[C@](O)([C@H]([C@H]23)OC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)C)[C@H](C1)OC)O)OC)COC(=O)c1ccccc1N1C(=O)C[C@@H](C1=O)C IPWQJEONCUFCOR-RNNMQTRDSA-O 7657 InChI=1S/C38H50N2O11/c1-7-39-17-35(18-50-33(44)21-10-8-9-11-24(21)40-27(42)14-19(2)32(40)43)13-12-26(48-5)37-23-15-22-25(47-4)16-36(45,28(23)29(22)51-20(3)41)38(46,34(37)39)31(49-6)30(35)37/h8-11,19,22-23,25-26,28-31,34,45-46H,7,12-18H2,1-6H3/p+1/t19-,22+,23+,25-,26-,28+,29-,30+,31-,34?,35-,36+,37-,38+/m0/s1 C08702 cpd05609 MNXM65924 Ovatine Ovatine C24H35NO3 385 ModelSEED 0 1 0 null 0 10000000 10000000 28:-7.07;10:6.95;11:-6.1 null null null CC(=O)O[C@@H]1C(=C)[C@@H]2C[C@]31CC[C@H]1[C@]4([C@@H]3CC2)CCC[C@@]1(C)C[NH+]1[CH]4OCC1 YHPDTHOCMSACJY-ZSZSEDCISA-O 7807 InChI=1S/C24H35NO3/c1-15-17-5-6-19-23(13-17,20(15)28-16(2)26)10-7-18-22(3)8-4-9-24(18,19)21-25(14-22)11-12-27-21/h17-21H,1,4-14H2,2-3H3/p+1/t17-,18-,19-,20-,21?,22+,23-,24+/m1/s1 C08703 cpd05610 MNXM79595 Pseudoaconitine Pseudoaconitine C36H51NO12 689 ModelSEED 0 1 0 null 0 10000000 10000000 31:13.15;23:14.55 13:-3.49;24:-2.28;17:-3.07;9:6.91;23:-3;35:-2.71 null null null COC[C@@]12C[NH+](CC)[CH]3[C@]4([C@@H]2[C@@H](OC)[C@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccc(c(c3)OC)OC)([C@H](C2)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC YVPYMQHYESYLIR-CERQHTHQSA-O 8601 InChI=1S/C36H51NO12/c1-9-37-16-33(17-42-3)23(39)13-24(45-6)36-20-14-34(41)25(46-7)15-35(49-18(2)38,27(30(36)37)28(47-8)29(33)36)26(20)31(34)48-32(40)19-10-11-21(43-4)22(12-19)44-5/h10-12,20,23-31,39,41H,9,13-17H2,1-8H3/p+1/t20-,23-,24+,25+,26-,27+,28+,29-,30?,31-,33+,34+,35-,36+/m1/s1 C08704 cpd05611 MNXM81211 Ryanodine Ryanodine C25H35NO9 493 ModelSEED 0 1 0 null 0 10000000 10000000 11:13.75;33:11.43;26:13.37;16:13;8:12.56;22:12.06 11:-3.57;26:-3.59;16:-3.89;14:-3.35;8:-4;22:-4.29 null null null C[C@H]1CC[C@]2([C@@]3([C@@H]1O)O[C@@]1([C@@]4([C@@]3(O)[C@@]([C@@]2(C)C1)(O)[C@@H]([C@]4(O)C(C)C)OC(=O)c1[nH]ccc1)C)O)O JJSYXNQGLHBRRK-SFEDZAPPSA-N 8925 InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19+,20-,21-,22+,23+,24+,25+/m0/s1 C08705 cpd05612 MNXM81883 Septentrionine Septentrionine C38H54N2O11 714 ModelSEED 0 1 0 null 0 10000000 10000000 40:11.52;19:12.61 9:7.2;13:-2.94;34:-2.21;29:-2.62;27:-3.26;40:-1.42 null null null COC(=O)CCC(=O)Nc1ccccc1C(=O)OC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](OC)[C@]([CH]3[NH+](C1)CC)(O)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC)[C@H](C1)OC)OC)OC PXDSODACKDGKHO-MOEGOFPBSA-O 9114 InChI=1S/C38H54N2O11/c1-8-40-19-35(20-51-33(43)21-11-9-10-12-24(21)39-27(41)13-14-28(42)47-4)16-15-26(46-3)37-23-17-22-25(45-2)18-36(50-7,29(23)30(22)48-5)38(44,34(37)40)32(49-6)31(35)37/h9-12,22-23,25-26,29-32,34,44H,8,13-20H2,1-7H3,(H,39,41)/p+1/t22-,23-,25+,26+,29-,30+,31-,32+,34?,35+,36-,37+,38-/m1/s1 C08706 cpd05613 MNXM82444 Songorine Songorine C22H31NO3 357 ModelSEED 0 1 0 null 0 10000000 10000000 23:13.92;7:17.67;13:14.72 24:-7.5;9:6.43;23:-3.23;13:-2.97 null null null CC[NH+]1C[C@]2(C)CC[C@@H]([C@]34[CH]1[C@H](C[C@H]23)[C@]12[C@H]4CC(=O)[C@@H](C1)C(=C)[C@H]2O)O CBOSLVQFGANWTL-QRRROUAOSA-O 9196 InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/p+1/t12?,13-,15+,16+,17-,18?,19+,20-,21-,22-/m0/s1 C08707 cpd05614 MNXM82606 Spiradine A Spiradine A C20H26NO2 312 ModelSEED 1 1 0 null 0 10000000 10000000 3:19.16;14:13 11:7.24;14:-3.68;20:-7.63 null null null C=C1C[C@]23C[C@@]4(O)[NH+]5[CH]6[CH]2C[C@H]1C(=O)[C@H]3[C@@]16[C@H]4[C@@](C5)(C)CCC1 YWJLOJZDBLDKSA-MLJITFGKSA-O 9234 InChI=1S/C20H25NO2/c1-10-7-18-8-20(23)16-17(2)4-3-5-19(16)14(18)13(22)11(10)6-12(18)15(19)21(20)9-17/h11-12,14-16,23H,1,3-9H2,2H3/p+1/t11-,12?,14-,15?,16-,17+,18+,19+,20+/m1/s1 C08708 cpd05615 MNXM82610 Spiramine A Spiramine A C24H33NO4 399 ModelSEED 0 1 0 null 0 10000000 10000000 11:-6.08;29:-7.04;24:-8.14;10:2.75 null null null CC(=O)O[C@H]1C(=C)[C@H]2CC[C@]31[C@H]1O[C@@H]4[C@]5([C@@H]3C2)[C@H](C1)[C@@]([C@H]1N4CCO1)(C)CCC5 ZPELMDXCJZDIBP-OWOZRORESA-N 9235 InChI=1S/C24H33NO4/c1-13-15-5-8-24(19(13)28-14(2)26)17(11-15)23-7-4-6-22(3)16(23)12-18(24)29-21(23)25-9-10-27-20(22)25/h15-21H,1,4-12H2,2-3H3/t15-,16+,17-,18+,19-,20+,21+,22+,23-,24+/m0/s1 C08709 cpd05616 MNXM82618 Spirasine I Spirasine I C22H29NO3 355 ModelSEED 0 1 0 null 0 10000000 10000000 8:13.84;4:16.99 10:5.5;24:-6.14;22:-7.57;8:-3.31 null null null O=C1C[C@@]23C=C(C)[C@H]4C[CH]2[C@@H]2[C@@]5([C@H]1[C@@](C)(CCC5)[CH]1OCC[NH+]21)[C@]3(O)C4 BDYVYNKEWLPLCY-SRCHUMBQSA-O 9237 InChI=1S/C22H29NO3/c1-12-9-20-11-15(24)16-19(2)4-3-5-21(16)17(23-6-7-26-18(19)23)14(20)8-13(12)10-22(20,21)25/h9,13-14,16-18,25H,3-8,10-11H2,1-2H3/p+1/t13-,14?,16+,17+,18?,19+,20-,21+,22-/m0/s1 C08710 cpd05617 MNXM82619 Spiredine Spiredine C22H27NO3 353 ModelSEED 0 1 0 null 0 10000000 10000000 4:18.15 19:-7.9;7:5.15;22:-7.31;23:-6.13 null null null C=C1C[C@]23CC(=O)[C@H]4[C@@]56[C@@H]3C(=O)[C@@H]1C[CH]2[C@H]5N1CCO[CH]1[C@]4(C)CCC6 SMCYLHSXVDDYCA-UXTSAHMASA-N 9238 InChI=1S/C22H27NO3/c1-11-9-21-10-14(24)16-20(2)4-3-5-22(16)17(21)15(25)12(11)8-13(21)18(22)23-6-7-26-19(20)23/h12-13,16-19H,1,3-10H2,2H3/t12-,13?,16-,17-,18-,19?,20-,21+,22+/m1/s1 C08711 cpd05618 MNXM82704 Staphidine Staphidine C42H60N2O 608 ModelSEED 2 1 0 null 0 10000000 10000000 7:-3.15;35:9.25;38:8.14 null null null C[NH+]1C[C@H]2CC3=C([C@](C1)(C2)C)CC[C@]12C3=C[C@@H]3[CH](C1)[C@@]13[C@H]2O[C@@]2(CC1)C[C@]13CC[C@H]4[C@@]56[C@@H]3C[C@@H]2C[CH]1[CH]5[NH+](C)C[C@]4(C)CCC6 MIQIFBIWUBAPTB-WNRLEAPDSA-P 9250 InChI=1S/C42H58N2O/c1-36-8-5-9-42-32(36)7-11-39-21-40(25(16-33(39)42)15-30(39)34(42)44(4)23-36)12-13-41-29-17-28-26-14-24-18-37(2,22-43(3)20-24)27(26)6-10-38(28,19-31(29)41)35(41)45-40/h17,24-25,29-35H,5-16,18-23H2,1-4H3/p+2/t24-,25+,29-,30?,31?,32-,33-,34?,35+,36+,37+,38-,39-,40+,41-,42+/m1/s1 C08712 cpd05619 MNXM83276 Talatizamine Talatizamine C24H39NO5 421 ModelSEED 0 1 0 null 0 10000000 10000000 24:14.02;26:14.77 24:-3.16;13:-3.32;22:-2.84;29:-2.36;9:7.22;26:-3 null null null COC[C@]12CC[C@@H]([C@@]34[C@@H]2C[C@@H]([CH]3[NH+](C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)OC BDCURAWBZJMFIK-FLDLCTCNSA-O 9392 InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/p+1/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23+,24-/m1/s1 C08713 cpd05620 MNXM86850 Thalicsessine Thalicsessine C22H27NO4 369 ModelSEED 0 1 0 null 0 10000000 10000000 2:18.55;27:15.68 16:-7.92;27:-2.5;9:-3.64;22:-7.31 null null null OCCN1[CH]2[CH]3C[C@H]4C(=O)[C@H]5[C@]62CCC[C@@](C1=O)([C@H]6C(=O)C[C@@]35CC4=C)C SOOGRVQQQMCVQZ-YVFUZPLQSA-N 9511 InChI=1S/C22H27NO4/c1-11-9-21-10-14(25)16-20(2)4-3-5-22(16)17(21)15(26)12(11)8-13(21)18(22)23(6-7-24)19(20)27/h12-13,16-18,24H,1,3-10H2,2H3/t12-,13?,16-,17-,18?,20-,21+,22+/m1/s1 C08714 cpd05621 MNXM87880 Tricornine Tricornine C27H43NO8 509 ModelSEED 0 1 0 null 0 10000000 10000000 27:14.13;19:12.51 27:-3.5;13:-3.5;33:-2.27;9:6.92;17:-3.06;29:-2.7 null null null CO[C@H]1[C@@H]2[C@]3(CC[C@@H]([C@@]42[CH]([C@@]1(O)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2OC)OC)[NH+](C3)CC)OC)COC(=O)C STJQAAPRZLERIZ-VEUWJJFUSA-O 9696 InChI=1S/C27H43NO8/c1-7-28-12-24(13-36-14(2)29)9-8-18(33-4)26-16-10-15-17(32-3)11-25(30,19(16)20(15)34-5)27(31,23(26)28)22(35-6)21(24)26/h15-23,30-31H,7-13H2,1-6H3/p+1/t15-,16-,17+,18+,19-,20+,21-,22+,23?,24+,25-,26+,27-/m1/s1 C08715 cpd05622 MNXM61044 Malvidin Malvidin C17H12O7 328 ModelSEED -2 1 0 null 0 10000000 10000000 23:6.63;24:7.82;17:8.43;11:5.82 17:-5.52;14:-7.12;11:-6.41;23:-6.32;24:-6.22;13:-6.39 null null null COc1cc(cc(c1O)OC)c1oc2cc([O-])cc(=[O+])c2cc1[O-] KZMACGJDUUWFCH-UHFFFAOYSA-M HMDB03201 6674 InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p-1 C08716 CPD-15051 cpd05623 MNXM82116 Silychristin Silychristin C25H22O10 482 ModelSEED 0 1 0 null 0 -249.48 4.07248 13:11.2;25:9.5;14:7.17;34:10.1;6:12.66;26:15.31 26:-2.68;6:-3.89;13:-3.83;33:-6.6;34:-5.1;25:-5.12 null null null OC[C@@H]1c2cc(cc(c2O[C@H]1c1ccc(c(c1)OC)O)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O BMLIIPOXVWESJG-LMBCONBSSA-N 9143 InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22+,23+,24-/m1/s1 C08717 cpd05624 MNXM61045 Malvin Malvin C29H33O17 653 ModelSEED -1 1 0 null 0 10000000 10000000 26:12.35;27:7.86;41:13.35;30:6.36;37:12.85;45:13.82 26:-3.74;41:-3.74;34:-3.51;44:-3.51;37:-3.49;45:-3.49 null null null OC[C@H]1O[C@@H](Oc2cc(=O)cc3c2cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c(o3)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O CILLXFBAACIQNS-BTXJZROQSA-N HMDB38009 75030;6675 InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33)/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-/m1/s1 C08718 cpd05625 MNXM82471 Sophoranone Sophoranone C30H36O4 460 ModelSEED 0 1 0 null 0 0.19 2.97863 10:15.43;26:9.07;13:7.3 26:-6.06;13:-7.03;11:-8.08;4:-6.81 null null null CC(=CCc1cc(cc(c1O)CC=C(C)C)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2)O)C IORSRBKNYXPSDO-NDEPHWFRSA-N 9199 InChI=1S/C30H36O4/c1-18(2)7-10-21-15-23(16-22(29(21)33)11-8-19(3)4)28-17-27(32)25-13-14-26(31)24(30(25)34-28)12-9-20(5)6/h7-9,13-16,28,31,33H,10-12,17H2,1-6H3/t28-/m0/s1 C08719 cpd05626 MNXM61180 Maritimetin Maritimetin C15H10O6 286 ModelSEED 0 1 0 null 0 -122.78 3.25947 21:8.28;13:7.57;11:11.06;20:12.29 21:-6.7;13:-7.33;20:-6.31;8:-8.34;11:-5.49 null null null O=C1/C(=C/c2ccc(c(c2)O)O)/Oc2c1ccc(c2O)O PNIFOHGQPKXLJE-SDQBBNPISA-N HMDB29711 6694 InChI=1S/C15H10O6/c16-9-3-1-7(5-11(9)18)6-12-13(19)8-2-4-10(17)14(20)15(8)21-12/h1-6,16-18,20H/b12-6- C08720 cpd05627 MNXM46060 4,5-Methylenedioxy-6-hydroxyaurone 4,5-Methylenedioxy-6-hydroxyaurone C16H10O5 282 ModelSEED 0 1 0 null 0 -70.68 4.4206 15:7.48 6:-8.56;10:-9.71;15:-6.21;12:-7.35 null null null O=C1/C(=C/c2ccccc2)/Oc2c1c1OCOc1c(c2)O KLYHONUCJQKOKE-SDQBBNPISA-N 1749 InChI=1S/C16H10O5/c17-10-7-11-13(16-15(10)19-8-20-16)14(18)12(21-11)6-9-4-2-1-3-5-9/h1-7,17H,8H2/b12-6- C08722 CPD-7034 cpd05628 MNXM62342 Monardaein Monardaein C42H37O23 909 ModelSEED -3 1 0 null 0 10000000 10000000 54:3.54;40:8.33;56:2.94;65:9.44;15:6.36;33:12.48 40:-5.58;33:-3.74;23:-3.74;15:-6.22;65:-5.95;30:-3.52 null null null [O-]C(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(=O)cc3c2cc(O[C@@H]2O[C@H](COC(=O)/C=C/c4ccc(cc4)O)[C@H]([C@@H]([C@H]2O)O)O)c(o3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1OC(=O)CC(=O)[O-])O)O HOQNHEQPPFYHLF-QBMVVDGVSA-L HMDB34147 6972 InChI=1S/C42H40O23/c43-20-6-1-18(2-7-20)3-10-31(50)58-16-27-34(53)35(54)37(56)41(63-27)62-26-13-23-24(60-39(26)19-4-8-21(44)9-5-19)11-22(45)12-25(23)61-42-38(57)36(55)40(65-33(52)15-30(48)49)28(64-42)17-59-32(51)14-29(46)47/h1-13,27-28,34-38,40-42,53-57H,14-17H2,(H4-,43,44,45,46,47,48,49,50)/p-2/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1 C08723 cpd05629 MNXM65423 Okanin Okanin C15H12O6 288 ModelSEED 0 1 0 null 0 -144.92 2.5247 6:7.2;21:12.05;13:9.44;20:8.56;7:18.66;11:13.76 21:-6.68;11:-6.64;6:-6.6;13:-7.31;8:-7.45;20:-6.3 null null null Oc1ccc(cc1O)/C=C/C(=O)c1ccc(c(c1O)O)O GSBNFGRTUCCBTK-DAFODLJHSA-M 7734 InChI=1S/C15H12O6/c16-10(9-3-6-12(18)15(21)14(9)20)4-1-8-2-5-11(17)13(19)7-8/h1-7,17-21H/p-1/b4-1+ C08724 cpd05630 MNXM91262 Pelargonin Pelargonin C27H29O15 593 ModelSEED -1 1 0 null 0 10000000 10000000 33:12.35;23:13.35;15:6.36;41:12.85;35:13.82;40:8.37 33:-3.74;23:-3.74;39:-3.51;30:-3.51;35:-3.49;41:-3.49 null null null OC[C@H]1O[C@@H](Oc2cc(=O)cc3c2cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c(o3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O SLCKJKWFULXZBD-ZOTFFYTFSA-N HMDB33681 133365;7951 InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 C08725 CPD-7137 cpd05631 MNXM159542 Peonidin Peonidin C16H10O6 298 ModelSEED -2 1 0 null 0 10000000 10000000 21:6.66;9:5.84;22:8.01;18:8.78 15:-6.63;9:-6.41;21:-6.32;22:-6.22;18:-5.2 null null null COc1cc(ccc1O)c1oc2cc([O-])cc(=[O+])c2cc1[O-].Cl OGBSHLKSHNAPEW-UHFFFAOYSA-N HMDB05797 75033;7987 InChI=1S/C16H12O6.ClH/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16;/h2-7H,1H3,(H3-,17,18,19,20);1H C08726 cpd05632 MNXM159584 Petunidin Petunidin C16H10O7 314 ModelSEED -2 1 0 null 0 10000000 10000000 23:7.81;22:6.63;14:11.4;17:8.41;11:5.82 17:-5.52;13:-6.69;11:-6.41;22:-6.32;23:-6.22;14:-6.4 null null null COc1cc(cc(c1O)O)c1oc2cc([O-])cc(=[O+])c2cc1[O-].Cl QULMBDNPZCFSPR-UHFFFAOYSA-N HMDB03173 75035;8033 InChI=1S/C16H12O7.ClH/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16;/h2-6H,1H3,(H4-,17,18,19,20,21);1H C08727 cpd05633 MNXM80936 Riccionidin A Riccionidin A C15H7O6 283 ModelSEED -1 1 0 null 0 10000000 10000000 18:9.61;21:5.65;12:7.26;20:8.83 21:-6.68;18:-6.1;12:-6.35;20:-6.56;7:-6.47 null null null Oc1cc([O-])c2c(c1)oc1c2oc2c(c1)cc(c(=O)c2)O MTJMCDKXNOATIZ-UHFFFAOYSA-N 8851 InChI=1S/C15H8O6/c16-7-3-10(19)14-12(4-7)20-13-2-6-1-8(17)9(18)5-11(6)21-15(13)14/h1-5H,(H3-,16,17,18,19) C08728 cpd05634 MNXM95729 Rosinidin Rosinidin C17H12O6 312 ModelSEED -2 1 0 null 0 10000000 10000000 22:8.67;11:6.77;14:5.94 21:-6.88;13:-6.27;14:-6.41;11:-6.32;22:-5.2 null null null COc1cc(=O)c2c(c1)oc(c(c2)O)c1ccc(c(c1)OC)O GNONHFYAESLOCB-UHFFFAOYSA-M 8893 InChI=1S/C17H14O6/c1-21-10-6-13(19)11-8-14(20)17(23-15(11)7-10)9-3-4-12(18)16(5-9)22-2/h3-8H,1-2H3,(H2-,18,19,20)/p-1 C08729 CPD-15053 cpd05635 MNXM83097 Sulfuretin Sulfuretin C15H10O5 270 ModelSEED 0 1 0 null 0 -83.3 3.13896 19:12.26;20:8.21;12:7.29 9:-8.31;20:-6.7;19:-6.31;12:-7 null null null Oc1ccc2c(c1)O/C(=C\c1ccc(c(c1)O)O)/C2=O RGNXWPVNPFAADO-NSIKDUERSA-N 9355 InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6- C08730 CPD-7389 cpd05636 MNXM89175 Xenognosin A Xenognosin A C16H16O3 256 ModelSEED 0 1 0 null 0 -18.19 2.02401 19:9.69;12:9.01 12:-6.02;6:-6.36;19:-5.95 null null null COc1cc(O)ccc1C/C=C/c1ccc(cc1)O LOHIEGDVOARVPJ-NSCUHMNNSA-N HMDB29539 10075 InChI=1S/C16H16O3/c1-19-16-11-15(18)10-7-13(16)4-2-3-12-5-8-14(17)9-6-12/h2-3,5-11,17-18H,4H2,1H3/b3-2+ C08731 cpd05637 MNXM40525 Albafuran A Albafuran A C24H26O4 378 ModelSEED 0 1 0 null 0 -19.04 2.59749 13:8.28;23:9.17;15:10.44 13:-6.09;15:-6.04;23:-5.56;6:-3.07 null null null C/C(=C\Cc1c(O)cc(cc1c1oc2c(c1)ccc(c2)O)O)/CCC=C(C)C KGOOVUKZICPAIZ-FRKPEAEDSA-N HMDB30071 2543 InChI=1S/C24H26O4/c1-15(2)5-4-6-16(3)7-10-20-21(12-19(26)13-22(20)27)24-11-17-8-9-18(25)14-23(17)28-24/h5,7-9,11-14,25-27H,4,6,10H2,1-3H3/b16-7+ C08732 cpd05638 MNXM2637 Ammeline Ammeline C3H5N5O 127 ModelSEED 0 1 0 null 0 8.24 2.16635 9:16.2 3:2.08;9:-5.25;7:-4.72 null null null Nc1nc(N)[nH]c(=O)n1 MASBWURJQFFLOO-UHFFFAOYSA-N 28646;1125;19607 InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9) C08733 CPD-7399 cpd05639 MNXM2636 Ammelide Ammelide C3H4N4O2 128 ModelSEED 0 1 0 null 0 -35.3 2.10049 9:12.35;8:10.33 2:-0.45;3:-6.94 null null null Oc1nc(N)[nH]c(=O)n1 YSKUZVBSHIWEFK-UHFFFAOYSA-N 28134;19353;912 InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9) C08734 CPD-7400 cpd05640 MNXM6104 2-Chloro-4-hydroxy-6-amino-1,3,5-triazine 2-Chloro-4-hydroxy-6-amino-1,3,5-triazine C3H3ClN4O 146 ModelSEED 0 1 0 null 0 -1.18 2.13131 8:10.59 2:-7.89;3:-0.85 null null null Clc1nc(N)[nH]c(=O)n1 GHCVXTFBVDVFGE-UHFFFAOYSA-N 27797;1041;19501 InChI=1S/C3H3ClN4O/c4-1-6-2(5)8-3(9)7-1/h(H3,5,6,7,8,9) C08735 cpd05641 MNXM38631 2-Chloro-4,6-dihydroxy-1,3,5-triazine 2-Chloro-4,6-dihydroxy-1,3,5-triazine C3H2ClN3O2 147 ModelSEED 0 1 0 null 0 -44.72 2.11673 8:11.73;4:9.71 3:-5.07 null null null Clc1nc(=O)[n-]c(=O)[nH]1 YDHNHFNGJCKAIZ-UHFFFAOYSA-N 1040 InChI=1S/C3H2ClN3O2/c4-1-5-2(8)7-3(9)6-1/h(H2,5,6,7,8,9) C08736 cpd05642 MNXM5217 Melamine Melamine C3H6N6 126 ModelSEED 0 1 0 null 0 51.78 2.28583 2:6.76;3:0.04;7:-6.25 null null null Nc1nc(N)[nH+]c(n1)N JDSHMPZPIAZGSV-UHFFFAOYSA-O HMDB41922 27915;25178;6724;77798 InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)/p+1 C08737 CPD-7398 cpd05643 MNXM40530 Albanol A Albanol A C34H26O8 562 ModelSEED 0 1 0 null 0 10000000 10000000 20:8.57;33:9.61;25:8.05;31:10.69;42:9.08 33:-5.98;20:-6.17;31:-6.02;25:-6.11;42:-5.56;34:-3.05 null null null CC1=C[C@H]2c3c(O)cc(cc3O[C@@]3([C@H]2[C@@H](C1)c1ccc(cc1O3)O)c1ccc(cc1O)O)c1oc2c(c1)ccc(c2)O MJJWBJFYYRAYKU-OPKNDJPNSA-N 2544 InChI=1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3/t23-,24-,33-,34+/m0/s1 C08738 cpd05644 MNXM40972 alpha-Cotonefuran alpha-Cotonefuran C15H14O6 290 ModelSEED 0 1 0 null 0 -125.48 3.33512 14:8.76;20:9.62 11:-8.53;15:-7.69;20:-5.18;14:-5.21;6:-3.8;18:-7.08 null null null COc1c(OC)c(O)cc2c1oc1c2ccc(c1OC)O SHQNKPHNRFEQQD-UHFFFAOYSA-N HMDB30144 10222 InChI=1S/C15H14O6/c1-18-13-9(16)5-4-7-8-6-10(17)14(19-2)15(20-3)12(8)21-11(7)13/h4-6,16-17H,1-3H3 C08739 cpd05645 MNXM43791 beta-Cotonefuran beta-Cotonefuran C16H16O6 304 ModelSEED 0 1 0 null 0 -110.83 3.51053 21:9.28 21:-5.18;6:-3.8;11:-7.95;18:-7.38;14:-6.6;15:-8.9 null null null COc1cc2c(c(c1OC)OC)oc1c2ccc(c1OC)O NUNJCHKNADZUSZ-UHFFFAOYSA-N 10361 InChI=1S/C16H16O6/c1-18-11-7-9-8-5-6-10(17)14(19-2)12(8)22-13(9)16(21-4)15(11)20-3/h5-7,17H,1-4H3 C08740 cpd05646 MNXM48945 Dehydrotremetone Dehydrotremetone C13H12O2 200 ModelSEED 0 1 0 null 0 -2.61 1.86127 14:15.98 5:-3.4;15:-7.55 null null null CC(=O)c1ccc2c(c1)cc(o2)C(=C)C DMYZBECNVZSNRN-UHFFFAOYSA-N 4371 InChI=1S/C13H12O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-7H,1H2,2-3H3 C08741 cpd05647 MNXM34629 2,8-Dihydroxy-3,4,7-trimethoxydibenzofuran 2,8-Dihydroxy-3,4,7-trimethoxydibenzofuran C15H14O6 290 ModelSEED 0 1 0 null 0 -125.48 3.33512 14:8.82;18:10.35 11:-8.48;20:-6.88;6:-3.4;14:-5.21;15:-7.49;18:-5.09 null null null COc1cc2oc3c(c2cc1O)cc(c(c3OC)OC)O BUJOWQKLLDUNTC-UHFFFAOYSA-N 961 InChI=1S/C15H14O6/c1-18-12-6-11-7(4-9(12)16)8-5-10(17)14(19-2)15(20-3)13(8)21-11/h4-6,16-17H,1-3H3 C08742 cpd05648 MNXM52475 Eriobofuran Eriobofuran C14H12O4 244 ModelSEED 0 1 0 null 0 -61.17 2.98978 15:7.55 14:-6.75;15:-5.62;6:-3.67;11:-7.85 null null null COc1c(O)c(OC)cc2c1oc1c2cccc1 IPAVEOUAXMIIKX-UHFFFAOYSA-N HMDB41016 4829 InChI=1S/C14H12O4/c1-16-11-7-9-8-5-3-4-6-10(8)18-13(9)14(17-2)12(11)15/h3-7,15H,1-2H3 C08743 cpd05649 MNXM50766 6-Hydroxytremetone 6-Hydroxytremetone C13H14O3 218 ModelSEED 0 1 0 null 0 -47.46 1.8093 15:16.61;11:7.99 16:-7.74;3:-6.6;11:-6.23 null null null CC(=C)[C@H]1Cc2c(O1)cc(c(c2)C(=O)C)O FHJSLVLVJPGFRY-GFCCVEGCSA-N 2202 InChI=1S/C13H14O3/c1-7(2)12-5-9-4-10(8(3)14)11(15)6-13(9)16-12/h4,6,12,15H,1,5H2,2-3H3/t12-/m1/s1 C08744 cpd05650 MNXM60263 Lithospermic acid Lithospermic acid C27H20O12 536 ModelSEED -2 1 0 null 0 -341.41 3.34026 15:9.83;31:2.89;25:8.36;12:3.53;27:12.17;38:8.93 27:-6.29;39:-6.29;15:-5.11;23:-6.84;25:-6.3;38:-6.3 null null null O=C(O[C@@H](C(=O)[O-])Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1[CH](C(=O)[O-])[CH](O2)c1ccc(c(c1)O)O)O UJZQBMQZMKFSRV-UJVFRBSWSA-L 6505 InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/p-2/b8-4+/t20-,23?,24?/m1/s1 C08745 cpd05651 MNXM40473 Ailanthinone Ailanthinone C25H34O9 478 ModelSEED 0 1 0 null 0 10000000 10000000 23:13.02;17:11.15;27:18.58;24:14.06;8:19.19 17:-4.48;31:-7.11;29:-5.41;12:-3.91;24:-3.56;23:-3.65 null null null CC[CH](C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@H](C)[C@@H](O)[C@@]([C@@H]4[C@@]1([C@@H](C2)[CH](C)CC(=O)C1=O)C)(OC3)O)C GCIFFNDSOLTCAI-FPUKFSPFSA-N 2521 InChI=1S/C25H34O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,12-13,15-19,22,27-28,31H,6,8-9H2,1-5H3/t10?,12-,13+,15-,16-,17-,18-,19-,22-,23-,24+,25+/m1/s1 C08746 cpd05652 MNXM40474 Ailanthone Ailanthone C20H24O7 376 ModelSEED 0 1 0 null 0 10000000 10000000 23:13.73;17:11.11;25:18.84;22:12.96 24:-7.07;12:-3.92;23:-3.73;27:-5.41;17:-4.5;22:-3.65 null null null O=C1O[C@@H]2C[C@H]3[CH](C)CC(=O)C(=O)[C@@]3([C@@H]3[C@@]42[C@@H](C1)C(=C)[C@H]([C@@]3(OC4)O)O)C WBBVXGHSWZIJST-RLQYZCPESA-N 2522 InChI=1S/C20H24O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-11,13,15-17,23-25H,2,5-7H2,1,3H3/t10-,11-,13+,15+,16+,17+,18+,19+,20-/m0/s1 C08747 cpd05653 MNXM10763 Azadirachtin Azadirachtin C35H44O16 720 ModelSEED 0 1 0 null 0 10000000 10000000 27:12.63;24:9.76;16:13.83 22:-4.04;27:-3.82;16:-3.33;12:-4.58;25:-2.84;5:-3.45 null null null C/C=C(/C(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]41CO[C@]([C@H]4[C@@](C)([C@@H]([C@@H]3OC2)O)[C@@]12O[C@@]2(C)[C@@H]2C[C@H]1O[C@H]1[C@]2(O)C=CO1)(O)C(=O)OC)C(=O)OC)\C FTNJWQUOZFUQQJ-NDAWSKJSSA-N 2942 InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1 C08748 cpd05654 MNXM44842 Bruceantin Bruceantin C28H35O11 547 ModelSEED -1 1 0 null 0 10000000 10000000 35:5.74;21:13.07;7:16.03;20:14.74 20:-3.24;30:-6.96;35:-6.85;33:-6.24;21:-3.62;12:-3.45 null null null COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)/C=C(/C(C)C)\C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=O)[CH]2C IRQXZTBHNKVIRL-GOTQHHPNSA-N 3188 InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1 C08749 cpd05655 MNXM44843 Bruceantinol Bruceantinol C30H37O13 605 ModelSEED -1 1 0 null 0 10000000 10000000 35:5.74;21:13.07;7:16.03;20:14.74 20:-3.24;35:-6.85;33:-6.24;21:-3.62;30:-6.97;12:-3.45 null null null COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)/C=C(/C(OC(=O)C)(C)C)\C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=O)[CH]2C SREUSBYRKOPNJK-AJPRWBMOSA-N 3189 InChI=1S/C30H38O13/c1-12(27(4,5)43-14(3)31)8-18(33)42-21-23-29-11-40-30(23,26(38)39-7)24(36)20(35)22(29)28(6)10-16(32)19(34)13(2)15(28)9-17(29)41-25(21)37/h8,15,17,20-24,34-36H,9-11H2,1-7H3/b12-8+/t15-,17+,20+,21+,22+,23+,24-,28-,29+,30-/m0/s1 C08750 cpd05656 MNXM44844 Bruceine B Bruceine B C23H27O11 479 ModelSEED -1 1 0 null 0 10000000 10000000 7:16.04;34:5.74;21:13.07;20:14.74 20:-3.24;34:-6.85;21:-3.62;30:-7.11;33:-6.28;12:-3.45 null null null COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=O)[CH]2C YDWODLQEUPYKGJ-LZFWDZGBSA-N 3190 InChI=1S/C23H28O11/c1-8-10-5-12-22-7-32-23(20(30)31-4,17(22)15(19(29)34-12)33-9(2)24)18(28)14(27)16(22)21(10,3)6-11(25)13(8)26/h10,12,14-18,26-28H,5-7H2,1-4H3/t10-,12+,14+,15+,16+,17+,18-,21-,22+,23-/m0/s1 C08751 cpd05657 MNXM103295 Bruceine D Bruceine D C20H26O9 410 ModelSEED 0 1 0 null 0 10000000 10000000 21:11.7;24:13.16;27:18.85;10:12.69;25:13.64;18:14.83 25:-3.57;18:-3.24;13:-3.19;21:-4.18;10:-3.94;24:-3.65 null null null C[CH]1CC(=O)C(=O)[C@]2([C@H]1C[C@H]1OC(=O)[C@@H]([C@@]3([C@]41[C@@H]2[C@@H](O)[C@@H]([C@]3(OC4)C)O)O)O)C JBDMZGKDLMGOFR-KQSRGDCESA-N 68931;3191 InChI=1S/C20H26O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8,10-15,22-25,27H,5-6H2,1-3H3/t8-,10+,11+,12+,13+,14-,15-,17-,18+,19+,20+/m0/s1 C08752 cpd05658 MNXM44848 Bruceoside A Bruceoside A C32H42O16 682 ModelSEED 0 1 0 null 0 10000000 10000000 48:15.28;43:12.51;21:13.08;20:14.4;47:13.63;46:14.83 20:-3.24;21:-3.62;46:-3.51;47:-3.49;48:-2.9;12:-3.45 null null null OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)C=C(C)C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O AKSGLPBROCFVSE-TUHDNREHSA-N 3192 InChI=1S/C32H42O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h6,8,12-13,15-16,19-26,28,33,36-40H,7,9-10H2,1-5H3/t12-,13-,15+,16+,19+,20-,21+,22+,23+,24+,25+,26-,28+,30-,31+,32-/m0/s1 C08753 cpd05659 MNXM44853 Brusatol Brusatol C26H31O11 519 ModelSEED -1 1 0 null 0 10000000 10000000 35:5.74;21:13.07;7:16.03;20:14.74 20:-3.24;30:-6.96;35:-6.85;33:-6.24;21:-3.62;12:-3.45 null null null COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=O)[CH]2C ZZZYHIMVKOHVIH-VILODJCFSA-N 3197 InChI=1S/C26H32O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,12,14,17-21,29-31H,7-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1 C08754 cpd05660 MNXM45779 Castelanone Castelanone C25H34O9 478 ModelSEED 0 1 0 null 0 10000000 10000000 23:13.02;17:11.15;27:18.58;24:14.06;8:19.19 17:-4.48;29:-5.41;12:-3.91;31:-7.08;24:-3.56;23:-3.65 null null null CC(CC(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@H](C)[C@@H](O)[C@@]([C@@H]4[C@@]1([C@@H](C2)[CH](C)CC(=O)C1=O)C)(OC3)O)C XYGCQTNZODZWCL-RWTXECNMSA-N 3460 InChI=1S/C25H34O9/c1-10(2)6-16(27)34-18-17-12(4)19(28)25(31)22-23(5)13(11(3)7-14(26)20(23)29)8-15(33-21(18)30)24(17,22)9-32-25/h7,10,12-13,15,17-20,22,28-29,31H,6,8-9H2,1-5H3/t12-,13+,15-,17-,18-,19-,20-,22-,23-,24+,25+/m1/s1 C08755 cpd05661 MNXM46251 Chaparrin Chaparrin C20H28O7 380 ModelSEED 0 1 0 null 0 10000000 10000000 22:14.1;23:13.44;27:14.98;17:11.16 12:-3.92;17:-4.48;22:-3.32;24:-7.05;23:-3.56;27:-3.26 null null null O=C1O[C@@H]2C[C@H]3C(=C[C@@H]([C@H]([C@@]3([C@@H]3[C@@]42[C@@H](C1)[C@@H](C)[C@H]([C@@]3(OC4)O)O)C)O)O)C SYRCAVSNPCUQCQ-ZKNGBWAJSA-N 3577 InChI=1S/C20H28O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,9-13,15-17,21,23-25H,5-7H2,1-3H3/t9-,10+,11+,12+,13-,15-,16-,17-,18-,19-,20+/m1/s1 C08756 cpd05662 MNXM46252 Chaparrinone Chaparrinone C20H26O7 378 ModelSEED 0 1 0 null 0 10000000 10000000 22:13.02;17:11.15;23:14.06;25:18.84 24:-7.07;17:-4.48;27:-5.41;12:-3.91;23:-3.56;22:-3.65 null null null O=C1O[C@@H]2C[C@H]3[CH](C)CC(=O)C(=O)[C@@]3([C@@H]3[C@@]42[C@@H](C1)[C@@H](C)[C@H]([C@@]3(OC4)O)O)C VLYMLZRDCSQUQF-RZUZYEBMSA-N 3578 InChI=1S/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,9-11,13,15-17,23-25H,5-7H2,1-3H3/t9-,10+,11+,13-,15-,16-,17-,18-,19-,20+/m1/s1 C08757 cpd05663 MNXM46253 Chaparrolide Chaparrolide C20H30O6 366 ModelSEED 0 1 0 null 0 10000000 10000000 25:15.16;19:13.87;1:16.69;20:13.18 19:-3.3;25:-3.09;20:-3.53;12:-8.08;26:-7 null null null O=C1O[C@@H]2C[C@H]3[C@H](C)C[C@@H]([C@H]([C@@]3([C@@H]3[C@@]2([C@@H](C1)[C@@H](C)[C@@H](C3=O)O)C)C)O)O KBORUIMKALHADL-DXKQOFSOSA-N 3579 InChI=1S/C20H30O6/c1-8-5-12(21)18(25)20(4)10(8)6-13-19(3)11(7-14(22)26-13)9(2)15(23)16(24)17(19)20/h8-13,15,17-18,21,23,25H,5-7H2,1-4H3/t8-,9-,10+,11+,12+,13-,15+,17+,18-,19-,20+/m1/s1 C08758 cpd05664 MNXM52989 Eurycomalactone Eurycomalactone C19H24O6 348 ModelSEED 0 1 0 null 0 10000000 10000000 19:13.02;12:14.08;23:18.48 16:-7.76;25:-5.43;12:-3.22;22:-7;19:-3.65 null null null O=C1C=C(C)[C@H]2[C@@]([C@@H]1O)(C)[C@H]1[C@@H](O)[C@@H]3OC(=O)[C@H]([C@@]1(C(=O)C2)C)[C@H]3C OGHYZHNTIINXEO-MGBQOKOWSA-N 4944 InChI=1S/C19H24O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5,8-9,12-16,22-23H,6H2,1-4H3/t8-,9+,12-,13+,14-,15-,16-,18+,19+/m1/s1 C08759 cpd05665 MNXM55015 Glaucarubin Glaucarubin C25H36O10 496 ModelSEED 0 1 0 null 0 10000000 10000000 23:14.12;17:11.15;8:18.93;29:14.98;24:13.51;34:12.73 12:-3.92;17:-4.48;34:-3.76;23:-3.32;24:-3.56;29:-3.26 null null null CC[C@@](C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@H](C)[C@@H](O)[C@@]([C@@H]4[C@@]1([C@@H](C2)C(=C[C@@H]([C@H]1O)O)C)C)(OC3)O)(O)C LZKVXMYVBSNXER-YZPKDWIXSA-N HMDB35626 5370 InChI=1S/C25H36O10/c1-6-22(4,31)21(30)35-16-15-11(3)17(27)25(32)20-23(5)12(10(2)7-13(26)18(23)28)8-14(34-19(16)29)24(15,20)9-33-25/h7,11-18,20,26-28,31-32H,6,8-9H2,1-5H3/t11-,12+,13+,14-,15-,16-,17-,18-,20-,22+,23-,24+,25+/m1/s1 C08760 cpd05666 MNXM38834 6-Methoxy-alpha-pyrufuran 6-Methoxy-alpha-pyrufuran C16H16O6 304 ModelSEED 0 1 0 null 0 -110.83 3.51053 15:7.73 12:-8.64;20:-6.79;17:-7.79;10:-7.29;15:-5.6;6:-3.79 null null null COc1c(O)c(OC)c2c(c1OC)oc1c2cccc1OC ZUMWPOBUQWYISM-UHFFFAOYSA-N HMDB41294 2209 InChI=1S/C16H16O6/c1-18-9-7-5-6-8-10-13(19-2)11(17)15(20-3)16(21-4)14(10)22-12(8)9/h5-7,17H,1-4H3 C08761 cpd05667 MNXM38915 6-O-Methyleuparin 6-O-Methyleuparin C14H14O3 230 ModelSEED 0 1 0 null 0 -27.44 1.9706 13:15.42 6:-2.98;12:-7.03;14:-8.08 null null null COc1cc2oc(cc2cc1C(=O)C)C(=C)C XFSSPJGVPRWHLS-UHFFFAOYSA-N 2222 InChI=1S/C14H14O3/c1-8(2)12-6-10-5-11(9(3)15)14(16-4)7-13(10)17-12/h5-7H,1H2,2-4H3 C08762 cpd05668 MNXM55016 Glaucarubinone Glaucarubinone C25H34O10 494 ModelSEED 0 1 0 null 0 10000000 10000000 23:13.21;27:18.58;24:14.08;8:19.19;34:12.61;17:11.14 29:-5.42;17:-4.48;34:-3.76;12:-3.91;24:-3.56;23:-3.65 null null null CC[C@@](C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@H](C)[C@@H](O)[C@@]([C@@H]4[C@@]1([C@@H](C2)[CH](C)CC(=O)C1=O)C)(OC3)O)(O)C WRBGCYVAJRRQKP-STDAJNJZSA-N 5371 InChI=1S/C25H34O10/c1-6-22(4,31)21(30)35-16-15-11(3)17(27)25(32)20-23(5)12(10(2)7-13(26)18(23)28)8-14(34-19(16)29)24(15,20)9-33-25/h7,11-12,14-18,20,27-28,31-32H,6,8-9H2,1-5H3/t11-,12+,14-,15-,16-,17-,18-,20-,22+,23-,24+,25+/m1/s1 C08763 cpd05669 MNXM55017 Glaucarubolone Glaucarubolone C20H26O8 394 ModelSEED 0 1 0 null 0 10000000 10000000 23:13.16;24:14.08;26:18.84;20:12.52;17:11.14 20:-3.82;17:-4.48;28:-5.41;12:-3.91;24:-3.56;23:-3.65 null null null O=C1O[C@@H]2C[C@H]3[CH](C)CC(=O)C(=O)[C@@]3([C@@H]3[C@@]42[C@@H]([C@H]1O)[C@@H](C)[C@H]([C@@]3(OC4)O)O)C FJHVIRYYVWNHSM-FOSMHHDRSA-N 5372 InChI=1S/C20H26O8/c1-7-4-10(21)15(24)18(3)9(7)5-11-19-6-27-20(26,17(18)19)14(23)8(2)12(19)13(22)16(25)28-11/h4,8-9,11-15,17,22-24,26H,5-6H2,1-3H3/t8-,9+,11-,12-,13-,14-,15-,17-,18-,19+,20+/m1/s1 C08764 cpd05670 MNXM55347 Glycinoeclepin A Glycinoeclepin A C25H34O6 430 ModelSEED -2 1 0 null 0 10000000 10000000 19:4.83;30:4.16 21:-0.36;3:-3.11 null null null [O-]C(=O)C[C@H]([C@]1(C)CC=C2[C@@]1(C)[C@H](O)CC(=C2C(=O)[O-])C[C@]12CC[C@@H](O1)C(C2=O)(C)C)C JVZMODMXLQSGPI-MKBZWPJDSA-L HMDB37037 5461 InChI=1S/C25H36O6/c1-14(10-19(27)28)23(4)8-6-16-20(21(29)30)15(11-17(26)24(16,23)5)12-25-9-7-18(31-25)22(2,3)13-25/h6,14,17-18,26H,7-13H2,1-5H3,(H,27,28)(H,29,30)/p-2/t14-,17-,18+,23+,24+,25+/m1/s1 C08765 cpd05671 MNXM55934 Harrisonin Harrisonin C27H32O10 516 ModelSEED 0 1 0 null 0 10000000 10000000 4:19.53;22:12.08;15:10.56 22:-4.42;5:-3.73;33:-3.05;15:-4.7;14:-4.51;36:-6.76 null null null COC(=O)/C=C\[C@]1(C)[C@H]2CC[C@@]3([C@]4([C@@]2([C@]2([C@]1(O)C(=O)C(O2)(C)C)O)C)O[C@@H]4C(=O)O[C@H]3c1ccoc1)C DYNIRWNERRSOEV-HPGFDZHLSA-N 5627 InChI=1S/C27H32O10/c1-21(2)20(30)25(31)22(3,11-8-16(28)33-6)15-7-10-23(4)17(14-9-12-34-13-14)35-19(29)18-26(23,36-18)24(15,5)27(25,32)37-21/h8-9,11-13,15,17-18,31-32H,7,10H2,1-6H3/b11-8-/t15-,17+,18-,22-,23+,24-,25+,26-,27+/m1/s1 C08766 cpd05672 MNXM33298 12alpha-Hydroxyamoorstatin 12alpha-Hydroxyamoorstatin C28H36O10 532 ModelSEED 0 1 0 null 0 10000000 10000000 18:13.67;6:10.58;16:15.2;27:14.62;35:12.1 5:-3.53;35:-4.11;16:-2.98;30:-2.9;18:-3.65;27:-3 null null null CC(=O)O[C@@H]1C[C@H](O)[C@]23[C@H]([C@@]1(C)[CH](O)OC2)C[C@H]([C@@]1([C@@H]3C(=O)[C@H](O)[C@@]2([C@]31O[C@@H]3C[C@H]2c1ccoc1)C)C)O PUNWVWPDKCBXSA-RMOQNIQOSA-N 748 InChI=1S/C28H36O10/c1-12(29)37-18-9-17(31)27-11-36-23(34)24(18,2)15(27)8-16(30)26(4)21(27)20(32)22(33)25(3)14(13-5-6-35-10-13)7-19-28(25,26)38-19/h5-6,10,14-19,21-23,30-31,33-34H,7-9,11H2,1-4H3/t14-,15-,16+,17-,18+,19+,21-,22-,23?,24+,25+,26+,27+,28+/m0/s1 C08767 cpd05673 MNXM57052 Ichangin Ichangin C26H32O9 488 ModelSEED 0 1 0 null 0 10000000 10000000 27:14.33;15:16.89;33:15.11;3:19.27 5:-3.82;33:-2.79;27:-3.04;30:-3.08;18:-7.99;35:-7.01 null null null O=C1OC[C@]2([C@H](C1)O)[C@@H](CC(=O)[C@@]1([C@@H]2CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)C(O)(C)C GNNAZOFNKOMONV-MSGMIQHVSA-N 5860 InChI=1S/C26H32O9/c1-22(2,31)15-9-16(27)24(4)14(25(15)12-33-18(29)10-17(25)28)5-7-23(3)19(13-6-8-32-11-13)34-21(30)20-26(23,24)35-20/h6,8,11,14-15,17,19-20,28,31H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 C08768 cpd05674 MNXM57829 Isobrucein A Isobrucein A C26H34O11 522 ModelSEED 0 1 0 null 0 10000000 10000000 7:16.04;20:14.75;28:12.77;32:18.85;21:13.36 20:-3.24;21:-3.62;31:-7.08;34:-5.4;28:-3.64;12:-3.45 null null null COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)CC(C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)[C@H](O)C(=O)C=C2C NTBOLWMPXFGUHO-FTSLJJEMSA-N 5987 InChI=1S/C26H34O11/c1-10(2)6-15(28)37-17-19-25-9-35-26(19,23(33)34-5)21(31)16(29)18(25)24(4)12(8-14(25)36-22(17)32)11(3)7-13(27)20(24)30/h7,10,12,14,16-21,29-31H,6,8-9H2,1-5H3/t12-,14+,16+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1 C08769 cpd05675 MNXM57830 Isobrucein B Isobrucein B C23H28O11 480 ModelSEED 0 1 0 null 0 10000000 10000000 7:16.04;20:14.75;28:12.77;32:18.85;21:13.36 20:-3.24;31:-7.04;21:-3.62;34:-5.4;28:-3.64;12:-3.45 null null null COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)[C@H](O)C(=O)C=C2C WAYNIXHIORQRDI-RWLFMTGCSA-N 5988 InChI=1S/C23H28O11/c1-8-5-11(25)17(27)21(3)10(8)6-12-22-7-32-23(20(30)31-4,18(28)13(26)15(21)22)16(22)14(19(29)34-12)33-9(2)24/h5,10,12-18,26-28H,6-7H2,1-4H3/t10-,12+,13+,14+,15+,16+,17+,18-,21-,22+,23-/m0/s1 C08770 cpd05676 MNXM64406 Neoquassin Neoquassin C22H30O6 390 ModelSEED 0 1 0 null 0 10000000 10000000 2:17.35;23:12.58 26:-6.65;9:-3.84;16:-6.04;23:-3.86 null null null COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1C(=O)C(=C([C@H]3[C@@]1([C@@H](C2)O[CH](C3)O)C)C)OC BDQNCUODBJZKIY-NUPPOKJBSA-N 7512 InChI=1S/C22H30O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15-16,19,23H,8-9H2,1-6H3/t10-,12+,13+,15-,16?,19+,21-,22+/m1/s1 C08771 cpd05677 MNXM64615 Nigakihemiacetal A Nigakihemiacetal A C22H34O7 410 ModelSEED 0 1 0 null 0 10000000 10000000 22:13.67;28:12.54;12:14.32 22:-3.28;12:-3.24;16:-3.89;28:-3.86;26:-6.36;20:-2.89 null null null COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@H](O)[C@@H](OC)[C@@]([C@H]3[C@@]1([C@@H](C2)O[CH](C3)O)C)(C)O POGHHDUAPIJTLG-XWNOXRIFSA-N 7567 InChI=1S/C22H34O7/c1-10-7-12(27-5)18(25)20(2)11(10)8-14-21(3)13(9-15(23)29-14)22(4,26)19(28-6)16(24)17(20)21/h7,10-11,13-17,19,23-24,26H,8-9H2,1-6H3/t10-,11+,13-,14-,15?,16+,17-,19-,20+,21-,22+/m1/s1 C08772 cpd05678 MNXM64845 Nomilin Nomilin C28H34O9 514 ModelSEED 0 1 0 null 0 10000000 10000000 15:17.8;4:19.3 5:-3.82;16:-7.64;35:-7.16;37:-6.66;29:-3.07;19:-8.17 null null null CC(=O)O[C@H]1CC(=O)OC([C@H]2[C@@]1(C)[C@H]1CC[C@@]3([C@]4([C@@]1(C(=O)C2)C)O[C@@H]4C(=O)O[C@H]3c1ccoc1)C)(C)C KPDOJFFZKAUIOE-WNGDLQANSA-N HMDB35772 7609 InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19+,21+,22-,25+,26-,27+,28-/m1/s1 C08773 cpd05679 MNXM61708 (Z)-2-Decene-4,6,8-triynoic acid methylester (Z)-2-Decene-4,6,8-triynoic acid methylester C11H8O2 172 ModelSEED 0 1 0 null 0 191.05 13.9386 6:-6.83 null null null CC#CC#CC#C/C=C\C(=O)OC LBAVIXQTLKRIGP-KTKRTIGZSA-N 35912;18812;451 InChI=1S/C11H8O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,1-2H3/b10-9- C08774 cpd05680 MNXM65225 Obacunone Obacunone C26H30O7 454 ModelSEED 0 1 0 null 0 10000000 10000000 15:17.88;3:19.3 5:-3.82;18:-8.12;16:-7.51;33:-6.72;28:-3.07 null null null O=C1C=C[C@]2([C@H](C(O1)(C)C)CC(=O)[C@@]1([C@@H]2CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1ccoc1)C)C)C MAYJEFRPIKEYBL-OASIGRBWSA-N HMDB35858 7713 InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1 C08775 cpd05681 MNXM76572 Picrasin C Picrasin C C23H34O7 422 ModelSEED 0 1 0 null 0 10000000 10000000 27:13.58 22:-2.85;21:-8.16;27:-3.42;30:-7.3;24:-6.73 null null null CO[C@H]1[C@H](C)[C@@H]2CC(=O)O[C@H]3[C@@]2([C@H]([C@@H]1OC(=O)C)[C@]1(C)[C@@H](C3)[C@H](C)C[C@@H](C1=O)O)C XTAVFXFXCFHNNF-SEMNJSAISA-N 8203 InChI=1S/C23H34O7/c1-10-7-15(25)21(27)23(5)13(10)8-16-22(4)14(9-17(26)30-16)11(2)18(28-6)19(20(22)23)29-12(3)24/h10-11,13-16,18-20,25H,7-9H2,1-6H3/t10-,11-,13+,14+,15+,16-,18+,19-,20+,22-,23+/m1/s1 C08776 cpd05682 MNXM108386 Quassimarin Quassimarin C26H34O11 522 ModelSEED 0 1 0 null 0 10000000 10000000 7:17.21;29:18.86;21:13.44;20:14.81;26:12.83 12:-3.09;37:-7.04;20:-3.23;31:-5.4;26:-3.64;21:-3.55 null null null CC[C@](C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@](C)(OC3)[C@@H](O)[C@@H]([C@@H]4[C@@]1([C@@H](C2)C(=CC(=O)[C@H]1O)C)C)O)(OC(=O)C)C FXMIXHYJCNZLFE-UDLAVWPNSA-N HMDB36888 8691;66283 InChI=1S/C27H36O11/c1-7-24(4,38-12(3)28)23(34)37-17-19-26(6)21(32)16(30)18-25(5)13(11(2)8-14(29)20(25)31)9-15(36-22(17)33)27(18,19)10-35-26/h8,13,15-21,30-32H,7,9-10H2,1-6H3/t13-,15+,16+,17+,18+,19-,20+,21-,24+,25-,26+,27+/m0/s1 C08777 cpd05683 MNXM80079 Quassin Quassin C22H28O6 388 ModelSEED 0 1 0 null 0 10000000 10000000 2:17.63 22:-7.24;16:-6;26:-6.56 null null null COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1C(=O)C(=C([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)C)OC IOSXSVZRTUWBHC-LBTVDEKVSA-N HMDB36587 8692 InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1 C08778 cpd05684 MNXM81191 Rutaevin Rutaevin C26H30O9 486 ModelSEED 0 1 0 null 0 10000000 10000000 4:19.85;20:15.29;16:13.05 5:-3.89;27:-2.8;35:-7.11;31:-3.32;16:-3.65 null null null O=C1OC[C@]23[C@H](C1)OC([C@@H]2C(=O)[C@@H]([C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)O)(C)C YZMKFMIZNSOPSN-XGTMLCIVSA-N 8919 InChI=1S/C26H30O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)9-14(25)34-22)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h6,8,10,13-14,17-20,29H,5,7,9,11H2,1-4H3/t13-,14-,17-,18-,19-,20+,23-,24-,25-,26+/m0/s1 C08779 cpd05685 MNXM108667 Salannin Salannin C34H44O9 596 ModelSEED 0 1 0 null 0 10000000 10000000 16:-2.63;42:-6.96;9:-3.76;35:-6.48;24:-7.45;37:-3.18 null null null COC(=O)C[C@H]1[C@@]2(C)[C@@H](OC(=O)/C(=C/C)/C)C[C@H]([C@@]3([C@@H]2[C@H]([C@@H]2[C@@]1(C)C1=C(C)[C@@H](C[C@H]1O2)c1ccoc1)OC3)C)OC(=O)C CJHBVBNPNXOWBA-REXVOHEDSA-N 67309;9000 InChI=1S/C34H44O9/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23(13-26(36)38-8)34(7)27-18(3)21(20-10-11-39-15-20)12-22(27)42-30(28)34/h9-11,15,21-25,28-30H,12-14,16H2,1-8H3/b17-9+/t21-,22-,23-,24-,25+,28-,29+,30-,32-,33+,34-/m1/s1 C08780 cpd05686 MNXM81449 Samaderin A Samaderin A C18H18O6 330 ModelSEED 0 1 0 null 0 10000000 10000000 11:17.96;17:13.95;3:16.21 20:-7.18;10:-3.12;23:-5.11;12:-8.1;17:-3.25 null null null O=C1O[C@@H]2[C@@]3([C@H]1[C@]1(CO3)C(=O)C=C3[C@]([C@H]1[C@H]2O)(C)C(=O)C=C3C)C BHRGGWSNTHQGED-QNHMRRABSA-N 9018 InChI=1S/C18H18O6/c1-7-4-9(19)16(2)8(7)5-10(20)18-6-23-17(3)13(18)15(22)24-14(17)11(21)12(16)18/h4-5,11-14,21H,6H2,1-3H3/t11-,12-,13+,14+,16-,17+,18-/m1/s1 C08781 cpd05687 MNXM81889 Sergeolide Sergeolide C25H28O11 504 ModelSEED 0 1 0 null 0 10000000 10000000 21:13.07;7:16.03;20:14.74 20:-3.24;21:-3.62;30:-7.08;24:-7.54;36:-6.59;12:-3.45 null null null COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)C=C1OC(=O)C=C1[C@H]2C ZZKFDOQILIXHHH-OKNMSMBGSA-N 9115 InChI=1S/C25H28O11/c1-9-11-5-15(27)35-13(11)7-23(3)12(9)6-14-24-8-33-25(22(31)32-4,20(29)16(28)18(23)24)19(24)17(21(30)36-14)34-10(2)26/h5,7,9,12,14,16-20,28-29H,6,8H2,1-4H3/t9-,12+,14-,16-,17-,18-,19-,20+,23+,24-,25+/m1/s1 C08782 cpd05688 MNXM82127 Simalikilactone D Simalikilactone D C25H34O9 478 ModelSEED 0 1 0 null 0 10000000 10000000 29:18.86;21:13.44;20:14.81;26:12.83;7:17.22 12:-3.09;20:-3.23;28:-7.11;31:-5.4;26:-3.64;21:-3.55 null null null CC[C@H](C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@](C)(OC3)[C@@H](O)[C@@H]([C@@H]4[C@@]1([C@@H](C2)C(=CC(=O)[C@H]1O)C)C)O)C OKIKYYZNNZCZRX-UWGUCYGSSA-N InChI=1S/C25H34O9/c1-6-10(2)21(30)34-16-18-24(5)20(29)15(27)17-23(4)12(11(3)7-13(26)19(23)28)8-14(33-22(16)31)25(17,18)9-32-24/h7,10,12,14-20,27-29H,6,8-9H2,1-5H3/t10-,12+,14-,15-,16-,17-,18+,19-,20+,23+,24+,25-/m1/s1 C08783 cpd05689 MNXM82506 Soularubinone Soularubinone C25H34O10 494 ModelSEED 0 1 0 null 0 10000000 10000000 23:13.02;17:11.15;27:18.58;24:14.03;35:15.26;8:19.19 29:-5.42;17:-4.48;12:-3.91;24:-3.56;35:-2.7;23:-3.65 null null null O=C(CC(O)(C)C)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@H](C)[C@@H](O)[C@@]([C@@H]4[C@@]1([C@@H](C2)[CH](C)CC(=O)C1=O)C)(OC3)O BASHMUPTLJHSQJ-ZGXGNEARSA-N 9208 InChI=1S/C25H34O10/c1-10-6-13(26)19(29)23(5)12(10)7-14-24-9-33-25(32,21(23)24)18(28)11(2)16(24)17(20(30)34-14)35-15(27)8-22(3,4)31/h6,11-12,14,16-19,21,28-29,31-32H,7-9H2,1-5H3/t11-,12+,14-,16-,17-,18-,19-,21-,23-,24+,25+/m1/s1 C08784 cpd05690 MNXM87456 Toonacilin Toonacilin C31H38O9 554 ModelSEED 0 1 0 null 0 10000000 10000000 30:19.89 27:-2.95;39:-7.5;5:-3.61;32:-7.03;25:-6.56;37:-5.1 null null null COC(=O)C[C@@H]1[C@](C)(C=CC(=O)C1(C)C)[C@H]1[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@]2([C@]3(C1=C)O[C@@H]3C[C@H]2c1cocc1)C RRBQYKQIAKFGIS-AMVRVENBSA-N 9632 InChI=1S/C31H38O9/c1-16-25(29(6)11-9-22(34)28(4,5)21(29)14-24(35)36-8)26(38-17(2)32)27(39-18(3)33)30(7)20(19-10-12-37-15-19)13-23-31(16,30)40-23/h9-12,15,20-21,23,25-27H,1,13-14H2,2-8H3/t20-,21-,23+,25+,26-,27-,29-,30+,31+/m0/s1 C08785 cpd05691 MNXM87818 Trichilin A Trichilin A C35H46O13 674 ModelSEED 0 1 0 null 0 10000000 10000000 18:13.32;6:10.77;27:14.08;16:14.97 30:-2.85;5:-3.39;28:-3.98;27:-3.35;16:-2.98;18:-3.65 null null null CC[C@H](C(=O)O[CH]1OC[C@@]23[C@H]([C@]1(C)[C@H](OC(=O)C)[C@@H]([C@@H]2O)OC(=O)C)C[C@H]([C@@]1([C@@H]3C(=O)[C@@H](O)[C@@]2([C@]31O[C@@H]3C[C@H]2c1ccoc1)C)C)O)C AYBKFVIPPCLFDH-KPZLONJUSA-N 9681 InChI=1S/C35H46O13/c1-8-15(2)29(42)47-30-31(5)20-12-21(38)33(7)25(34(20,14-44-30)27(41)24(45-16(3)36)28(31)46-17(4)37)23(39)26(40)32(6)19(18-9-10-43-13-18)11-22-35(32,33)48-22/h9-10,13,15,19-22,24-28,30,38,40-41H,8,11-12,14H2,1-7H3/t15-,19+,20+,21-,22-,24-,25+,26-,27+,28-,30?,31-,32-,33-,34+,35-/m1/s1 C08786 cpd05692 MNXM88519 Undulatone Undulatone C27H34O11 534 ModelSEED 0 1 0 null 0 10000000 10000000 29:18.34;24:13.02;17:11.15;10:19.04;25:14.06 31:-5.63;17:-4.48;12:-3.91;25:-3.56;24:-3.65 null null null C/C=C(/C(=O)O[C@H]1[C@H]2OC(=O)[C@@H]([C@@H]3[C@@]42CO[C@]([C@@H]4[C@@]2([C@@H]1[CH](C)CC(=O)C2=O)C)([C@@H]([C@@H]3C)O)O)OC(=O)C)\C VKCVPDRXEYKUOZ-ZZWVBLAUSA-N 9876 InChI=1S/C27H34O11/c1-7-10(2)22(32)37-17-15-11(3)8-14(29)20(31)25(15,6)24-26-9-35-27(24,34)19(30)12(4)16(26)18(36-13(5)28)23(33)38-21(17)26/h7-8,12,15-21,24,30-31,34H,9H2,1-6H3/b10-7+/t12-,15-,16-,17-,18-,19-,20-,21-,24-,25-,26-,27+/m1/s1 C08787 cpd05693 MNXM89324 Zapoterin Zapoterin C26H30O8 470 ModelSEED 0 1 0 null 0 10000000 10000000 3:19.29;23:14.87;15:17.33 5:-3.82;23:-2.85;18:-8.12;16:-7.51;34:-6.72;29:-3.08 null null null O=C1C=C[C@]2([C@H](C(O1)(C)C)CC(=O)[C@@]1([C@@H]2[C@@H](O)C[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1ccoc1)C)C)C OZGKITZRRFNYRV-CHALWBKJSA-N HMDB35984 10105 InChI=1S/C26H30O8/c1-22(2)15-10-16(28)25(5)18(23(15,3)8-6-17(29)33-22)14(27)11-24(4)19(13-7-9-31-12-13)32-21(30)20-26(24,25)34-20/h6-9,12,14-15,18-20,27H,10-11H2,1-5H3/t14-,15-,18+,19-,20+,23-,24-,25+,26+/m0/s1 C08788 cpd05694 MNXM44862 Bryodulcosigenin Bryodulcosigenin C30H50O4 474 ModelSEED 0 1 0 null 0 -108.66 9.47082 34:15.34;28:19.41;31:13.94 18:-7.5;31:-3.19;34:-3.03;28:-0.87 null null null C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1CC[C@@H](C2(C)C)O)C)C)CC[CH](C(O)(C)C)O FPMQKXQOBKDVHF-ZGUWQJCPSA-N 3198 InChI=1S/C30H50O4/c1-18(9-13-24(32)27(4,5)34)19-15-16-28(6)22-12-10-20-21(11-14-23(31)26(20,2)3)30(22,8)25(33)17-29(19,28)7/h10,18-19,21-24,31-32,34H,9,11-17H2,1-8H3/t18-,19-,21-,22+,23+,24?,28+,29-,30+/m1/s1 C08789 cpd05695 MNXM45692 Carnosifloside I Carnosifloside I C42H68O13 780 ModelSEED 0 1 0 null 0 -362.55 10.0529 43:13.34;49:12.35;53:13.8;41:14.91;38:12.86;52:14.48 52:-3.51;41:-3.51;53:-3.49;43:-3.49;54:-2.9;24:-0.87 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C(=C/CC[C@H]([C@H]3CC[C@@]4([C@]3(C)CC(=O)[C@@]3([C@H]4CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O FHOKVOIILRHONR-NOLKYRRZSA-N 3425 InChI=1S/C42H68O13/c1-21(19-52-37-36(51)34(49)32(47)27(55-37)20-53-38-35(50)33(48)31(46)26(18-43)54-38)9-8-10-22(2)23-15-16-40(5)28-13-11-24-25(12-14-29(44)39(24,3)4)42(28,7)30(45)17-41(23,40)6/h9,11,22-23,25-29,31-38,43-44,46-51H,8,10,12-20H2,1-7H3/b21-9+/t22-,23-,25-,26-,27-,28+,29+,31-,32-,33+,34+,35-,36-,37-,38-,40+,41-,42+/m1/s1 C08790 cpd05696 MNXM45693 Carnosifloside III Carnosifloside III C48H78O18 942 ModelSEED 0 1 0 null 0 -521.03 10.6637 64:14.23;43:13.76;36:13;61:12.2;55:13.38;50:12.64 61:-3.74;53:-3.51;64:-3.51;41:-3.51;43:-3.49;55:-3.49 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C(=C/CC[C@H]([C@H]3CC[C@@]4([C@]3(C)CC(=O)[C@@]3([C@H]4CC=C4[C@H]3CC[C@@H](C4(C)C)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O UHWXBWBOPABGIG-XRSBSPCNSA-N 3426 InChI=1S/C48H78O18/c1-22(20-61-42-40(59)38(57)35(54)29(65-42)21-62-43-39(58)36(55)33(52)27(18-49)63-43)9-8-10-23(2)24-15-16-46(5)30-13-11-25-26(48(30,7)31(51)17-47(24,46)6)12-14-32(45(25,3)4)66-44-41(60)37(56)34(53)28(19-50)64-44/h9,11,23-24,26-30,32-44,49-50,52-60H,8,10,12-21H2,1-7H3/b22-9+/t23-,24-,26-,27-,28-,29-,30+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,44+,46+,47-,48+/m1/s1 C08791 cpd05697 MNXM45694 Carnosifloside VI Carnosifloside VI C48H80O18 944 ModelSEED 0 1 0 null 0 -527.59 10.7531 63:14.23;10:13.76;6:13;60:12.2;54:13.38;49:12.64 60:-3.74;52:-3.51;63:-3.51;9:-3.51;10:-3.49;54:-3.49 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C(=C/CC[C@H]([C@H]3CC[C@@]4([C@]3(C)C[C@@H](O)[C@@]3([C@H]4CC=C4[C@H]3CC[C@@H](C4(C)C)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O WWDDJYHDZQBKBW-POHRRBMFSA-N 3427 InChI=1S/C48H80O18/c1-22(20-61-42-40(59)38(57)35(54)29(65-42)21-62-43-39(58)36(55)33(52)27(18-49)63-43)9-8-10-23(2)24-15-16-46(5)30-13-11-25-26(48(30,7)31(51)17-47(24,46)6)12-14-32(45(25,3)4)66-44-41(60)37(56)34(53)28(19-50)64-44/h9,11,23-24,26-44,49-60H,8,10,12-21H2,1-7H3/b22-9+/t23-,24-,26-,27-,28-,29-,30+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,44+,46+,47-,48+/m1/s1 C08792 cpd05698 MNXM47871 Cucurbitacin A Cucurbitacin A C32H46O9 574 ModelSEED 0 1 0 null 0 -266.09 9.47251 27:14.66;31:12.97;10:18.53;12:15.23;32:16.4;25:13.66 31:-3.62;25:-3.43;12:-2.81;33:-6.62;27:-2.87 null null null OC[C@]12C(=O)C[C@]3([C@@]([C@@H]2CC=C2[C@H]1C[C@H](O)C(=O)C2(C)C)(C)C[C@H]([C@@H]3[C@](C(=O)/C=C/C(OC(=O)C)(C)C)(O)C)O)C IHTCCHVMPGDDSL-IVNGUWCNSA-N 3940 InChI=1S/C32H46O9/c1-17(34)41-27(2,3)12-11-23(37)31(8,40)25-21(36)14-29(6)22-10-9-18-19(13-20(35)26(39)28(18,4)5)32(22,16-33)24(38)15-30(25,29)7/h9,11-12,19-22,25,33,35-36,40H,10,13-16H2,1-8H3/b12-11+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1 C08793 CPD-5201 cpd05699 MNXM3953 Cucurbitacin B Cucurbitacin B C32H46O8 558 ModelSEED 0 1 0 null 0 -229.86 9.47689 17:14.92;24:16.39;32:13.68;7:19.26;20:12.98 20:-3.62;32:-3.43;40:-7.4;25:-6.48;17:-2.87 null null null CC(=O)OC(/C=C/C(=O)[C@@]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1C[C@H](O)C(=O)C2(C)C)C)C)(O)C)(C)C IXQKXEUSCPEQRD-DKRGWESNSA-N HMDB34927 3941 InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1 C08794 CPD-5202 cpd05700 MNXM47872 Cucurbitacin C Cucurbitacin C C32H48O8 560 ModelSEED 0 1 0 null 0 -232.81 9.48797 12:15.22;10:18.53;30:13.1;27:19.41;26:14.64;31:16.4 30:-3.62;12:-2.81;40:-7.4;32:-6.48;27:-0.87;26:-2.87 null null null OC[C@]12C(=O)C[C@]3([C@@]([C@@H]2CC=C2[C@H]1CC[C@@H](C2(C)C)O)(C)C[C@H]([C@@H]3[C@](C(=O)/C=C/C(OC(=O)C)(C)C)(O)C)O)C DGIGXLXLGBAJJN-TUOUHCSQSA-N HMDB34706 3942 InChI=1S/C32H48O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,13-14,20-23,26,33,35-36,39H,10-12,15-17H2,1-8H3/b14-13+/t20-,21-,22+,23+,26+,29+,30-,31+,32+/m1/s1 C08795 cpd05701 MNXM47873 Cucurbitacin D Cucurbitacin D C30H44O7 516 ModelSEED 0 1 0 null 0 -192.41 9.46269 20:12.97;7:19.26;17:14.62;32:13.65;24:16.27;37:15.18 25:-6.52;20:-3.62;32:-3.43;37:-2.8;17:-2.87 null null null O[C@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)/C=C/C(O)(C)C)(O)C)O)C)C(C1=O)(C)C SRPHMISUTWFFKJ-QJNWWGCFSA-N HMDB34695 3943 InChI=1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23,31-32,36-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,27+,28-,29+,30+/m1/s1 C08796 cpd05702 MNXM11210 Cucurbitacin E Cucurbitacin E C32H43O8 555 ModelSEED -1 1 0 null 0 -210.57 9.51344 24:16.39;20:13.11;32:6.19;7:19.3;17:14.9 34:-6.96;32:-6.65;20:-3.62;25:-6.36;40:-7.54;17:-2.87 null null null CC(=O)OC(/C=C/C(=O)[C@@]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1CC(=O)C(=O)C2(C)C)C)C)(O)C)(C)C NDYMQXYDSVBNLL-MUYMLXPFSA-N 3944 InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1 C08797 CPD-5203 cpd05703 MNXM47876 Cucurbitacin F Cucurbitacin F C30H46O7 518 ModelSEED 0 1 0 null 0 -198.97 9.47398 34:13.75;24:16.3;37:15.44;17:14.53;20:13;32:14.99 25:-6.52;20:-3.62;37:-2.8;32:-3.1;17:-2.87;34:-3.31 null null null O[C@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)/C=C/C(O)(C)C)(O)C)O)C)C([C@@H]1O)(C)C AOHIGMQGPFTKQX-QZPKXHNASA-N 3945 InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23-24,31-32,35-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1 C08798 CPD-5302 cpd05704 MNXM47877 Cucurbitacin H Cucurbitacin H C30H46O8 534 ModelSEED 0 1 0 null 0 -251.26 9.45646 38:16.12;34:15.14;32:13.33;17:14.6;20:13.9;24:11.36 34:-3.24;20:-3.6;32:-3.43;38:-3.04;17:-2.87 null null null O[C@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)C[CH](C(O)(C)C)O)(O)C)O)C)C(C1=O)(C)C ABNDMUIXCBUBLO-REQJDAJISA-N 3946 InChI=1S/C30H46O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,16-20,23,31-33,37-38H,10-14H2,1-8H3/t16-,17+,18-,19+,20?,23+,27+,28-,29+,30+/m1/s1 C08799 cpd05705 MNXM47878 Cucurbitacin I Cucurbitacin I C30H41O7 513 ModelSEED -1 1 0 null 0 -173.12 9.49762 37:15.17;32:6.19;24:16.27;17:14.59;7:19.3;20:13.09 32:-6.65;20:-3.62;37:-2.8;34:-7.11;25:-6.39;17:-2.87 null null null O=C1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)/C=C/C(O)(C)C)(O)C)O)C)C(C1=O)(C)C NISPVUDLMHQFRQ-MKIKIEMVSA-N 3947 InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1 C08800 CPD-5303 cpd05706 MNXM47879 Cucurbitacin J Cucurbitacin J C30H43O8 531 ModelSEED -1 1 0 null 0 -231.97 9.48367 34:15.13;38:16.12;32:6.19;17:14.58;20:13.7;24:11.36 34:-3.24;32:-6.65;20:-3.6;35:-6.97;38:-3.04;17:-2.87 null null null O=C1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)C[CH](C(O)(C)C)O)(O)C)O)C)C(C1=O)(C)C FBGLZDYMEULGSX-CQPOVTOMSA-N 3948 InChI=1S/C30H44O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,11,16,18-20,23,31-33,37-38H,10,12-14H2,1-8H3/t16-,18-,19+,20-,23+,27+,28-,29+,30+/m1/s1 C08801 cpd05707 MNXM47880 Cucurbitacin L Cucurbitacin L C30H43O7 515 ModelSEED -1 1 0 null 0 -193.93 9.4778 24:15.28;7:19.33;32:6.19;20:13.14;37:16.34;17:14.67 32:-6.65;20:-3.6;21:-7.74;34:-6.86;17:-2.87;37:-2.64 null null null O=C1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)CCC(O)(C)C)(O)C)O)C)C(C1=O)(C)C PIGAXYFCLPQWOD-ILFSFOJUSA-N 3949 InChI=1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,13,17,19-20,23,31-32,36-37H,10-12,14-15H2,1-8H3/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1 C08802 cpd05708 MNXM47881 Cucurbitacin O Cucurbitacin O C30H46O7 518 ModelSEED 0 1 0 null 0 -198.97 9.47398 34:13.75;24:16.3;37:15.44;17:14.53;20:13;32:14.99 25:-6.52;20:-3.62;37:-2.8;32:-3.1;17:-2.87;34:-3.31 null null null O[C@@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)/C=C/C(O)(C)C)(O)C)O)C)C([C@@H]1O)(C)C AOHIGMQGPFTKQX-SSGGGWRTSA-N 3950 InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23-24,31-32,35-37H,10,13-15H2,1-8H3/b12-11+/t17-,18-,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1 C08803 cpd05709 MNXM47882 Cucurbitacin P Cucurbitacin P C30H48O7 520 ModelSEED 0 1 0 null 0 -219.78 9.46019 32:15.05;34:13.77;20:13.04;37:16.37;24:15.51;17:14.6 21:-7.5;20:-3.6;32:-3.1;17:-2.87;34:-3.31;37:-2.64 null null null O[C@@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)CCC(O)(C)C)(O)C)O)C)C([C@@H]1O)(C)C VVBWBGOEAVGFTN-SYJGCRHZSA-N 3951 InChI=1S/C30H48O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23-24,31-32,35-37H,10-15H2,1-8H3/t17-,18-,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1 C08804 cpd05710 MNXM47883 Cucurbitacin Q Cucurbitacin Q C32H48O8 560 ModelSEED 0 1 0 null 0 -236.42 9.48649 32:15.34;17:14.75;7:19.26;20:13.01;24:16.41;34:13.78 20:-3.62;40:-7.4;25:-6.48;32:-3.1;17:-2.87;34:-3.31 null null null CC(=O)OC(/C=C/C(=O)[C@@]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1C[C@@H](O)[C@H](C2(C)C)O)C)C)(O)C)(C)C LMJMTWXDWFWZHV-CWJYERATSA-N 3952 InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25-26,34-35,38-39H,11,14-16H2,1-9H3/b13-12+/t19-,20-,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1 C08805 cpd05711 MNXM47884 Cucurbitacin S Cucurbitacin S C30H41O6 497 ModelSEED -1 1 0 null 0 -151.21 9.9157 32:6.22;35:14.44;26:16.56 27:-7.64;36:-6.87;32:-6.64;17:-3.1;35:-3.04 null null null O=C1C[C@H](O[C@H]2[C@H]([C@@H]1C)[C@@]1(C)CC(=O)[C@@]3([C@H]([C@@]1(C2)C)CC=C1[C@H]3CC(=O)C(=O)C1(C)C)C)C(O)(C)C MBYLRWSUZLFUTO-PQNVQGKDSA-N 3953 InChI=1S/C30H42O6/c1-15-18(31)12-23(27(4,5)35)36-20-13-28(6)21-10-9-16-17(11-19(32)25(34)26(16,2)3)30(21,8)22(33)14-29(28,7)24(15)20/h9,11,15,17,20-21,23-24,32,35H,10,12-14H2,1-8H3/t15-,17-,20-,21+,23+,24+,28+,29-,30+/m1/s1 C08806 cpd05712 MNXM33111 11-Deoxocucurbitacin I 11-Deoxocucurbitacin I C30H43O6 499 ModelSEED -1 1 0 null 0 -139.84 9.50664 36:15.17;28:6.32;29:16.27;19:14.59;24:13.09 31:-7.07;24:-3.62;36:-2.8;28:-6.6;30:-6.38;19:-2.87 null null null O=C1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)CC[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)/C=C/C(O)(C)C)(O)C)O)C)C(C1=O)(C)C PTCAIPUXGKZZBJ-CTYMYLBISA-N 712 InChI=1S/C30H44O6/c1-25(2,35)12-11-22(33)30(8,36)23-20(32)16-29(7)21-10-9-17-18(15-19(31)24(34)26(17,3)4)27(21,5)13-14-28(23,29)6/h9,11-12,15,18,20-21,23,31-32,35-36H,10,13-14,16H2,1-8H3/b12-11+/t18-,20-,21-,23+,27+,28-,29+,30+/m1/s1 C08807 cpd05713 MNXM55668 Gratiogenin Gratiogenin C30H48O4 472 ModelSEED 0 1 0 null 0 -98.79 9.63207 8:14.46;34:19.41 28:-7.5;8:-3.03;34:-0.87;2:-3.18 null null null O=C1C[C@]2(C)[C@H](CC[C@]2([C@H]2[C@]1(C)[C@@H]1CC[C@@H](C(C1=CC2)(C)C)O)C)[C@]1(C)CC[C@H](O1)C(O)(C)C DJFUSGZOFOKWFY-HVNJZMCDSA-N 5540 InChI=1S/C30H48O4/c1-25(2)18-9-11-21-27(5)15-13-20(29(7)16-14-24(34-29)26(3,4)33)28(27,6)17-23(32)30(21,8)19(18)10-12-22(25)31/h9,19-22,24,31,33H,10-17H2,1-8H3/t19-,20+,21+,22+,24+,27+,28-,29+,30+/m1/s1 C08808 cpd05714 MNXM82588 Spinoside A Spinoside A C39H55O12 715 ModelSEED -1 1 0 null 0 -335 9.72308 19:12.91;43:13.53;22:16.77;35:14.98;30:6.25 23:-6.57;38:-3.62;19:-3.62;35:-2.8;43:-3.53;51:-5.5 null null null CC(=O)O[C@H]1[C@@H](OC[C@@H]([C@@H]1O)OC(=O)C)O[C@@H]1C[C@@]2([C@]([C@H]1[C@](C(=O)/C=C/C(O)(C)C)(O)C)(C)CC[C@@]1([C@H]2CC=C2[C@H]1CC(=O)C(=O)C2(C)C)C)C UODJOGKPOAZZHT-OCCINUARSA-N 9229 InChI=1S/C39H56O12/c1-20(40)49-26-19-48-33(30(29(26)44)50-21(2)41)51-25-18-38(9)27-12-11-22-23(17-24(42)32(45)35(22,5)6)36(27,7)15-16-37(38,8)31(25)39(10,47)28(43)13-14-34(3,4)46/h11,13-14,17,23,25-27,29-31,33,42,44,46-47H,12,15-16,18-19H2,1-10H3/b14-13+/t23-,25-,26+,27-,29+,30-,31+,33+,36+,37-,38+,39+/m1/s1 C08809 cpd05715 MNXM40478 Ajugalactone Ajugalactone C29H40O8 516 ModelSEED 0 1 0 null 0 -229.28 9.55199 20:19.66;31:15.39;35:14.34;19:13.85;5:13.33;13:17.49 19:-3.27;35:-3.09;31:-3.09;5:-3.41;23:-6.13 null null null CCC1=C(C)C(=O)O[C@H](C1)[C@@]([C@H]1CC[C@@]2([C@]1(C)C(=O)C[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C LLPOMLNTBDOEOC-LYUHEGIFSA-N 27984;22276;2526 InChI=1S/C29H40O8/c1-6-15-9-24(37-25(34)14(15)2)28(5,35)22-7-8-29(36)17-10-19(30)18-11-20(31)21(32)13-26(18,3)16(17)12-23(33)27(22,29)4/h10,16,18,20-22,24,31-32,35-36H,6-9,11-13H2,1-5H3/t16-,18-,20+,21-,22-,24+,26+,27-,28+,29+/m0/s1 C08810 cpd05716 MNXM40480 Ajugasterone C Ajugasterone C C27H44O7 480 ModelSEED 0 1 0 null 0 -224.43 9.45683 27:15.62;18:15.12;30:14.7;25:13.77;29:14.2;7:13.3 27:-3.09;30:-3.09;18:-2.86;29:-3.2;7:-3.36;25:-3.26 null null null CC(CC[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)C[C@@H](O)[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O)C LQGNCUXDDPRDJH-UKTRSHMFSA-N 2528 InChI=1S/C27H44O7/c1-14(2)6-7-22(32)26(5,33)21-8-9-27(34)16-11-17(28)15-10-18(29)19(30)12-24(15,3)23(16)20(31)13-25(21,27)4/h11,14-15,18-23,29-34H,6-10,12-13H2,1-5H3/t15-,18+,19-,20+,21-,22+,23+,24-,25+,26+,27+/m0/s1 C08811 cpd05717 MNXM48993 delta5-Avenasterol delta5-Avenasterol C29H48O 412 ModelSEED 0 1 0 null 0 38.8 6.92372 24:18.2 24:-1.4 null null null C/C=C(\C(C)C)/CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C OSELKOCHBMDKEJ-APCSMPPYSA-N InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24?,25?,26?,27?,28+,29-/m1/s1 cpd05718 MNXM10832 Brassicasterol Brassicasterol C28H46O 398 ModelSEED 0 1 0 null 0 37.74 6.93142 25:18.2 25:-1.4 null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C1)C OILXMJHPFNGGTO-ZAUYPBDWSA-N HMDB11181 3168 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1 C08813 CPD-4161;CPD-8135 cpd05719 MNXM723026 Brassinolide Brassinolide C28H48O6 480 ModelSEED 0 1 0 null 0 -194.1 7.19227 24:15.56;27:14.96;26:14.18;29:13.59 27:-3.09;24:-3.09;20:-7.08;26:-3.2;29:-3.2 null null null O[C@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2COC(=O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)[C@@H]([C@H](C(C)C)C)O IXVMHGVQKLDRKH-QHBHMFGVSA-N HMDB34081;HMDB41130 27722;1308;19808;28277;22920;3169 InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1 C08814;C11049 CPD-11835;CPD-697 cpd05720 MNXM47985 Cyasterone Cyasterone C29H44O8 520 ModelSEED 0 1 0 null 0 -247.77 9.55967 26:13.31;7:17.66;28:15.54;5:13.8;30:14.94;22:14.26 28:-3.09;30:-3.09;26:-3.2;19:-6.03;5:-3.36;22:-3.26 null null null O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@]([C@@H](C[C@@H]1[C@@H](C)OC(=O)[C@H]1C)O)(O)C)C NEFYSBQJYCICOG-YSEUJXISSA-N 29012;23440;3984 InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1 C08816 cpd05721 MNXM53950 Fucosterol Fucosterol C29H48O 412 ModelSEED 0 1 0 null 0 38.8 6.92372 24:18.2 24:-1.4 null null null C/C=C(/C(C)C)\CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C OSELKOCHBMDKEJ-JUGJNGJRSA-N HMDB30021 27865;24120;5184 InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1 C08817 cpd05722 MNXM57407 Inokosterone Inokosterone C27H44O7 480 ModelSEED 0 1 0 null 0 -220.82 9.47142 34:17.42;28:15.54;5:13.8;26:13.32;30:14.95;22:14.26 28:-3.09;30:-3.09;34:-1.74;26:-3.2;5:-3.36;22:-3.26 null null null OC[C@@H](CC[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O)C JQNVCUBPURTQPQ-GYVHUXHASA-N 27495;24831;5925 InChI=1S/C27H44O7/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,28,30-34H,5-10,12-14H2,1-4H3/t15-,16+,18+,20-,21+,22+,23-,24-,25-,26-,27-/m1/s1 C08819 cpd05723 MNXM57949 Isofucosterol Isofucosterol C29H48O 412 ModelSEED 0 1 0 null 0 38.8 6.92372 24:18.2 24:-1.4 null null null null OSELKOCHBMDKEJ-WGMIZEQOSA-N HMDB02374;HMDB06851 28604;24895;6016;80096 InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1 C08821;C15782 CPD-4125;CPD-4127 cpd05724 MNXM724895 Lichesterol Lichesterol C28H44O 396 ModelSEED 0 1 0 null 0 65.94 7.03853 25:18.27 25:-1.37 null null null O[C@H]1CC[C@]2(C(=CCC3=C2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C1)C VILFZDAFELACSG-CMNOFMQQSA-N 6453 InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22,24-25,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,27-,28+/m0/s1 C08823 cpd05725 MNXM4375 Lophenol Lophenol C28H48O 400 ModelSEED 0 1 0 null 0 13.58 6.86155 26:18.96 26:-1.07 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C LMYZQUNLYGJIHI-SPONXPENSA-N HMDB11605 18378;12050;6534 InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,26+,27-,28+/m1/s1 C08825 4-ALPHA-METHYL-5-ALPHA cpd05726 MNXM60978 Makisterone B Makisterone B C28H46O7 494 ModelSEED 0 1 0 null 0 -221.01 9.4812 4:17.66;26:15.54;7:13.8;28:13.32;29:14.95;24:14.26 26:-3.09;29:-3.09;35:-1.62;28:-3.2;7:-3.36;24:-3.26 null null null OC[CH]([C@@H](C[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O)C)C ZJISPMMPECVLMY-CSUDGKPCSA-N 27620;25113;6648 InChI=1S/C28H46O7/c1-15(16(2)14-29)10-24(33)27(5,34)23-7-9-28(35)18-11-20(30)19-12-21(31)22(32)13-25(19,3)17(18)6-8-26(23,28)4/h11,15-17,19,21-24,29,31-35H,6-10,12-14H2,1-5H3/t15-,16?,17+,19+,21-,22+,23+,24-,25-,26-,27-,28-/m1/s1 C08829 cpd05727 MNXM4975 24-Methylenecycloartanol 24-Methylenecycloartanol C31H52O 440 ModelSEED 0 1 0 null 0 10000000 10000000 23:19.49 23:-0.84 null null null C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C BDHQMRXFDYJGII-UEBIAWITSA-N 1307 InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-26,32H,3,9-19H2,1-2,4-8H3/t22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1 C08830 menecyart CPD-696 cpd05728 MNXM62222 Miroestrol Miroestrol C20H22O6 358 ModelSEED 0 1 0 null 0 10000000 10000000 14:11.75;18:15.99;11:14.53;26:9.07;7:13.06 26:-6.02;11:-3.33;20:-8.92;15:-8;7:-3.97;18:-3.31 null null null Oc1ccc2c(c1)OC=C1[C@@H]2C(C)(C)[C@@H]2[C@@H]3[C@@]1(O)C(=O)C[C@@](C2)([C@@H]3O)O RJKLDOLOCIQYFS-QKCXVILVSA-N 6949 InChI=1S/C20H22O6/c1-18(2)11-6-19(24)7-14(22)20(25,16(11)17(19)23)12-8-26-13-5-9(21)3-4-10(13)15(12)18/h3-5,8,11,15-17,21,23-25H,6-7H2,1-2H3/t11-,15-,16+,17-,19+,20+/m1/s1 C08831 cpd05729 MNXM77148 Podecdysone B Podecdysone B C27H42O6 462 ModelSEED 0 1 0 null 0 -151.13 6.96718 33:15.77;23:15.28;7:19.25;21:14.82;28:13.53;26:14.13 33:-2.63;21:-3.09;23:-3.09;28:-3.2;19:-7.52;26:-3.26 null null null O=C1CC2=C([C@@]3([C@H]1C[C@@H](O)[C@H](C3)O)C)CC[C@]1(C2=CC[C@@H]1[C@]([C@@H](CCC(O)(C)C)O)(O)C)C AEFMTBQZWMUASH-IILZZRPCSA-N 28688;26165;8276 InChI=1S/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h6,18,20-23,29-33H,7-14H2,1-5H3/t18-,20+,21-,22-,23+,25-,26+,27+/m0/s1 C08832 cpd05730 MNXM77188 Pollinastanol Pollinastanol C28H48O 400 ModelSEED 0 1 0 null 0 10000000 10000000 21:18.3 21:-1.36 null null null CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2)O)C)C)C HXQRIQXPGMPSRW-WVVGHYSUSA-N HMDB34418 8286 InChI=1S/C28H48O/c1-19(2)7-6-8-20(3)23-12-13-26(5)24-10-9-21-17-22(29)11-14-27(21)18-28(24,27)16-15-25(23,26)4/h19-24,29H,6-18H2,1-5H3/t20-,21+,22+,23-,24+,25-,26+,27-,28+/m1/s1 C08833 cpd05731 MNXM77742 Polypodine B Polypodine B C27H44O8 496 ModelSEED 0 1 0 null 0 -272.04 12.3541 27:14.25;31:14.82;5:13.37;24:12.62;34:15.24;22:13.81 34:-2.63;29:-3.09;27:-3.2;5:-3.36;31:-3.11;22:-3.26 null null null O[C@H]1C[C@]2(C)[C@H]3CC[C@]4([C@@](C3=CC(=O)[C@@]2(C[C@H]1O)O)(O)CC[C@@H]4[C@]([C@@H](CCC(O)(C)C)O)(O)C)C GMFLGNRCCFYOKL-ACCCYTKYSA-N 28485;26198;8316 InChI=1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3/t15-,17-,18+,19-,20+,23+,24+,25+,26+,27+/m0/s1 C08834 cpd05732 MNXM77808 Ponasterone A Ponasterone A C27H44O6 464 ModelSEED 0 1 0 null 0 -184.59 9.46581 4:17.66;26:15.54;7:13.8;28:13.32;29:14.95;24:14.26 26:-3.09;29:-3.09;28:-3.2;18:-6.03;7:-3.36;24:-3.26 null null null CC(CC[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O)C PJYYBCXMCWDUAZ-JJJZTNILSA-N 28135;26210;8331 InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1 C08835 CPD-15707 cpd05733 MNXM680737 Poriferasterol Poriferasterol C29H48O 412 ModelSEED 0 1 0 null 0 39.36 6.93198 24:18.2 24:-1.4 null null null CC[C@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C HCXVJBMSMIARIN-KEJCWXRGSA-N 8334 InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1 C08836 cpd05734 MNXM77875 Poststerone Poststerone C21H30O5 362 ModelSEED 0 1 0 null 0 -143.21 9.43274 26:14.19;25:15.38;4:17.63;22:18.88;7:13.54 25:-3.09;26:-3.09;7:-3.37;18:-6.03 null null null O=C1C=C2[C@@H]([C@@]3([C@H]1C[C@@H](O)[C@H](C3)O)C)CC[C@]1([C@@]2(O)CC[C@@H]1C(=O)C)C VNLQNGYIXVTQRR-NQPIQAHSSA-N 27709;26215;8344 InChI=1S/C21H30O5/c1-11(22)12-5-7-21(26)14-8-16(23)15-9-17(24)18(25)10-19(15,2)13(14)4-6-20(12,21)3/h8,12-13,15,17-18,24-26H,4-7,9-10H2,1-3H3/t12-,13+,15+,17-,18+,19-,20-,21-/m1/s1 C08837 cpd05735 MNXM79666 Pterosterone Pterosterone C27H44O7 480 ModelSEED 0 1 0 null 0 -222.63 9.47998 26:14.71;24:13.77;29:15.64;32:15.15;28:14.2;7:13.3 32:-2.85;26:-3.09;29:-3.09;28:-3.22;7:-3.36;24:-3.26 null null null O[C@H](C(C)C)C[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O UMMBJCYNGLCGEF-OAUIFJKNSA-N 8629 InChI=1S/C27H44O7/c1-14(2)18(28)12-23(32)26(5,33)22-7-9-27(34)16-10-19(29)17-11-20(30)21(31)13-24(17,3)15(16)6-8-25(22,27)4/h10,14-15,17-18,20-23,28,30-34H,6-9,11-13H2,1-5H3/t15-,17-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1 C08838 cpd05736 MNXM681332 Schottenol Schottenol C29H50O 414 ModelSEED 0 1 0 null 0 17 6.91952 24:18.36 24:-1.33 null null null CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C YSKVBPGQYRAUQO-UZSYLJJSSA-N HMDB33214 9049 InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1 C08839 cpd05737 MNXM41589 Spinasterol Spinasterol C29H48O 412 ModelSEED 0 1 0 null 0 39.36 6.93198 24:18.36 24:-1.33 null null null CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C JZVFJDZBLUFKCA-FXIAWGAOSA-N HMDB33873;HMDB33885 10333 InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1 C08840 cpd05738 MNXM113931 Withaferin A Withaferin A C28H38O6 470 ModelSEED 0 1 0 null 0 10000000 10000000 11:13.59;14:17.78;34:14.97 11:-3.4;15:-6.14;34:-2.82;32:-7.02;4:-3.41 null null null OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=C[C@@H]3O)O2)C DBRXOUCRJQVYJQ-CKNDUULBSA-N 69120;10040 InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1 C08841 cpd05739 MNXM89091 Withanolide D Withanolide D C28H38O6 470 ModelSEED 0 1 0 null 0 10000000 10000000 26:14.1;11:13.44;14:17.78 26:-3.27;33:-6.96;11:-3.4;4:-3.41;15:-6.13 null null null CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=C[C@@H]3O)O2)(O)C SASUFNRGCZMRFD-JCUIILOWSA-N 10041;66324 InChI=1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19-,21-,22+,23+,25-,26-,27+,28+/m0/s1 C08842 cpd05740 MNXM40325 Adonitoxin Adonitoxin C29H42O10 550 ModelSEED 0 1 0 null 0 -293.92 9.91779 34:15.42;28:14.02;35:14.95;8:14.54;10:13.45;5:12.64 10:-3.47;5:-3.74;28:-3.21;8:-3.51;34:-2.88;29:-3.66 null null null O=C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@@H]([C@H]2C1=CC(=O)O[CH-]1)O)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O KRXNGHYWXAGKNW-CNHQWYOZSA-N 28930;22269;2491 InChI=1S/C29H41O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-8-28(13-30)16(10-17)3-4-19-18(28)6-7-27(2)22(15-9-21(32)37-12-15)20(31)11-29(19,27)36/h9,12-14,16-20,22-26,31,33-36H,3-8,10-11H2,1-2H3/q-1/t14-,16+,17-,18-,19+,20-,22+,23-,24+,25+,26-,27+,28+,29-/m0/s1 C08843 cpd05741 MNXM62526 Moracin A Moracin A C16H14O5 286 ModelSEED 0 1 0 null 0 -82.15 2.51981 20:8.47;21:10.53 10:-7.41;21:-6.04;20:-6.04;12:-6.71;3:-2.72 null null null COc1cc(OC)cc2c1cc(o2)c1cc(O)cc(c1)O DCCBMAKQGXCAQH-UHFFFAOYSA-N 6994 InChI=1S/C16H14O5/c1-19-12-6-15(20-2)13-8-14(21-16(13)7-12)9-3-10(17)5-11(18)4-9/h3-8,17-18H,1-2H3 C08844 cpd05742 MNXM40368 Adynerin Adynerin C30H44O7 516 ModelSEED 0 1 0 null 0 10000000 10000000 30:15;9:13.49 36:-6.85;7:-2.69;3:-5.5;37:-3.85;9:-3.45;13:-3.31 null null null CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@]3([C@]4(O2)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C YFTUTYMTUBGBCE-HRFQBYIGSA-N 2497 InChI=1S/C30H43O7/c1-17-26(32)22(33-4)15-25(35-17)36-20-6-9-27(2)19(14-20)5-11-29-23(27)8-10-28(3)21(7-12-30(28,29)37-29)18-13-24(31)34-16-18/h13,16-17,19-23,25-26,32H,5-12,14-15H2,1-4H3/q-1/t17-,19-,20+,21+,22-,23-,25+,26+,27+,28-,29+,30-/m1/s1 C08845 cpd05743 MNXM62614 Mulberrofuran A Mulberrofuran A C25H28O4 392 ModelSEED 0 1 0 null 0 -4.39 2.63005 15:8.57;24:9.27 13:-6.46;15:-6.05;24:-5.56;5:-3.07 null null null COc1cc(O)cc(c1C/C=C(/CCC=C(C)C)\C)c1oc2c(c1)ccc(c2)O MQYYTNPXQXSQGM-CAOOACKPSA-N HMDB33656 7017 InChI=1S/C25H28O4/c1-16(2)6-5-7-17(3)8-11-21-22(13-20(27)15-24(21)28-4)25-12-18-9-10-19(26)14-23(18)29-25/h6,8-10,12-15,26-27H,5,7,11H2,1-4H3/b17-8+ C08846 cpd05744 MNXM40956 alpha-Antiarin alpha-Antiarin C29H42O11 566 ModelSEED 0 1 0 null 0 -341.91 12.64 29:12.63;10:13.85;20:14.23;30:14.6;5:13.38;8:14.97 10:-3.47;5:-3.74;29:-3.21;8:-3.51;20:-3.17;30:-2.98 null null null O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1C[C@@H](O)[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@H](C)[C@@H]([C@H]([C@H]1O)O)O UFHJJBLFRQYTPX-RGOLOVEKSA-N 10214 InChI=1S/C29H41O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)19-10-20(31)26(2)17(15-9-21(32)38-12-15)5-8-29(26,37)18(19)4-7-28(27,36)11-16/h9,12-14,16-20,22-25,31,33-37H,3-8,10-11H2,1-2H3/q-1/t14-,16+,17+,18-,19+,20-,22+,23-,24-,25+,26+,27+,28+,29+/m1/s1 C08847 cpd05745 MNXM42281 Antioside Antioside C29H44O10 552 ModelSEED 0 1 0 null 0 -315.16 12.6413 15:12.63;24:14.62;8:14.98;5:13.39;35:14.26;10:13.88 10:-3.47;5:-3.74;15:-3.21;35:-3.12;8:-3.51;24:-2.98 null null null O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@]2([C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O RFBDZZVWEJZLHS-USMNFOIWSA-N 28373;22585;2763 InChI=1S/C29H43O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)19-11-20(30)27(3)17(15-10-21(31)37-13-15)6-9-29(27,36)18(19)5-8-28(26,35)12-16/h10,13-14,16-20,22-25,30,32-36H,4-9,11-12H2,1-3H3/q-1/t14-,16-,17-,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1 C08848 cpd05746 MNXM42787 Asclepin Asclepin C31H42O10 574 ModelSEED 0 1 0 null 0 -315.48 13.5592 27:10;32:14.99 27:-4.98;41:-6.7;19:0.27;29:-3.62;20:-5.92;16:-4.57 null null null O=C[C@]12C[C@H]3O[C@]4(O)[C@H](O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H](C[C@@H]4OC(=O)C)C HXNIIPKVOVHQMB-AAIORQDCSA-N 2867 InChI=1S/C31H41O10/c1-16-10-25(39-17(2)33)31(36)27(38-16)40-23-12-19-4-5-22-21(29(19,15-32)13-24(23)41-31)6-8-28(3)20(7-9-30(22,28)35)18-11-26(34)37-14-18/h11,14-16,19-25,27,35-36H,4-10,12-13H2,1-3H3/q-1/t16-,19+,20+,21+,22-,23-,24-,25+,27+,28-,29-,30+,31+/m1/s1 C08849 cpd05747 MNXM42828 Aspecioside Aspecioside C29H42O10 550 ModelSEED 0 1 0 null 0 10000000 10000000 8:14.89;10:13.71;18:13.19;5:12.57;33:15.38;30:14.43 10:-3.47;15:-3.28;5:-3.74;8:-3.51;30:-2.98;18:-3.55 null null null O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@@]32O[C@H]3C[C@@H]2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)O)O)O GLACGSPGYDJVKN-VZUARAQUSA-N 2878 InChI=1S/C29H41O10/c1-13-22(32)23(33)24(34)25(37-13)38-16-4-6-26(2)15(9-16)10-20-29(39-20)18(26)11-19(30)27(3)17(5-7-28(27,29)35)14-8-21(31)36-12-14/h8,12-13,15-20,22-25,30,32-35H,4-7,9-11H2,1-3H3/q-1/t13-,15-,16+,17+,18-,19-,20+,22-,23-,24-,25+,26+,27+,28-,29-/m1/s1 C08850 cpd05748 MNXM44358 Bipindoside Bipindoside C29H44O10 552 ModelSEED 0 1 0 null 0 -315.16 12.6413 15:12.63;33:14.31;10:13.92;5:13.41;8:14.69;29:15.04 10:-3.47;5:-3.74;33:-3.12;8:-3.51;15:-3.19;29:-2.84 null null null O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)C[C@@H](O)[C@H]1[C@H]2CC[C@]2([C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)O)O ZJYVEYSEHUYDGJ-ZAHKYEHJSA-N 3115 InChI=1S/C29H43O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)21-18(5-8-28(26,35)11-16)29(36)9-6-17(15-10-20(31)37-13-15)27(29,3)12-19(21)30/h10,13-14,16-19,21-25,30,32-36H,4-9,11-12H2,1-3H3/q-1/t14-,16-,17-,18+,19+,21+,22+,23+,24+,25-,26+,27+,28-,29-/m0/s1 C08851 cpd05749 MNXM44864 Bryophyllin A Bryophyllin A C26H32O8 472 ModelSEED 0 1 0 null 0 10000000 10000000 21:14.96;24:14.04 21:-2.85;14:-6.08;17:-4.26;24:-3.19;3:-6.83;16:-7.43 null null null O=C[C@@]12[C@@H]3C[C@H]4C[C@]2(CC[C@@H]2[C@@H]1[C@H](O)C[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)OC(O3)(O4)C BMRNQSAXDJQXEL-FGNGNWDISA-N 3199 InChI=1S/C26H32O8/c1-22-11-18(28)21-17(26(22,30)8-6-16(22)14-3-4-20(29)31-12-14)5-7-24-10-15-9-19(25(21,24)13-27)33-23(2,32-15)34-24/h3-4,12-13,15-19,21,28,30H,5-11H2,1-2H3/t15-,16+,17+,18+,19+,21+,22+,23?,24-,25+,26-/m0/s1 C08852 cpd05750 MNXM44866 Bryotoxin A Bryotoxin A C32H42O12 618 ModelSEED 0 1 0 null 0 -363.88 12.6056 22:14.44;5:12.7;32:13.9;28:13.3 34:-5.52;32:-3.24;3:-3.62;28:-3.54;22:-3.17;5:-3.72 null null null O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1[C@H](O)C(=O)[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)O[C@@H]1O[C@H](C)C[C@H]([C@@H]1O)OC(=O)C KWKQJZASURFCDP-ZPARAVGQSA-N 3201 InChI=1S/C32H42O12/c1-16-12-22(43-17(2)34)25(36)28(42-16)44-19-6-9-30(15-33)24-21(7-10-31(30,39)13-19)32(40)11-8-20(18-4-5-23(35)41-14-18)29(32,3)27(38)26(24)37/h4-5,14-16,19-22,24-26,28,36-37,39-40H,6-13H2,1-3H3/t16-,19+,20-,21-,22-,24-,25+,26+,28+,29+,30+,31+,32+/m1/s1 C08853 cpd05751 MNXM45196 Calactin Calactin C29H40O9 532 ModelSEED 0 1 0 null 0 -278.03 13.5534 33:15.04;31:14.04;27:10.02 27:-4.98;19:0.27;29:-3.62;31:-3.53;20:-5.95;16:-4.57 null null null O=C[C@]12C[C@H]3O[C@@]4(O)[C@H](O)C[C@H](O[C@H]4O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C ZOTMYSFJGLEXAZ-NIVKEULUSA-N 3299 InChI=1S/C29H39O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,13-15,17-23,25,31,33-34H,3-9,11-12H2,1-2H3/q-1/t15-,17+,18+,19+,20-,21-,22-,23-,25+,26-,27-,28+,29+/m1/s1 C08854 cpd05752 MNXM45304 Calotropin Calotropin C29H40O9 532 ModelSEED 0 1 0 null 0 -278.03 13.5534 33:15.04;31:14.04;27:10.02 27:-4.98;19:0.27;29:-3.62;31:-3.53;20:-5.95;16:-4.57 null null null O=C[C@]12C[C@H]3O[C@@]4(O)[C@@H](O)C[C@H](O[C@H]4O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C ZOTMYSFJGLEXAZ-WVLZXHEPSA-N 3329 InChI=1S/C29H39O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,13-15,17-23,25,31,33-34H,3-9,11-12H2,1-2H3/q-1/t15-,17+,18+,19+,20-,21-,22-,23+,25+,26-,27-,28+,29+/m1/s1 C08855 cpd05753 MNXM86899 Thevetin B Thevetin B C42H66O18 858 ModelSEED 0 1 0 null 0 -529.64 10.9572 19:12.67;31:13.04;27:13.43;29:14.67;22:12.23;32:13.86 31:-3.74;39:0.24;26:-3.51;29:-3.51;27:-3.49;32:-3.49 null null null CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C ICWXEQOHWFGFGZ-WKLFYWEWSA-N 27511;23076;3554 InChI=1S/C42H65O18/c1-18-35(60-38-33(50)31(48)29(46)26(59-38)17-55-37-32(49)30(47)28(45)25(15-43)58-37)36(53-4)34(51)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,16,18,20-26,28-39,43,45-52H,5-12,14-15,17H2,1-4H3/q-1/t18-,20+,21-,22-,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40-,41+,42-/m0/s1 C08856 cpd05754 MNXM46135 Cerbertin Cerbertin C32H44O11 604 ModelSEED 0 1 0 null 0 -300.24 10.5686 32:14.1;11:13.35;39:15.05 3:-5.58;11:-3.47;32:-3.21;38:-3.86;20:-3.25;8:-2.7 null null null CO[C@H]1[C@H](OC(=O)C)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3[C@@H]3O[C@@H]3[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@H]([C@@H]1O)C UYQMEZUNRFGSDT-XLRWHABESA-N 3555 InChI=1S/C32H43O11/c1-15-24(36)26(38-4)27(41-16(2)34)29(40-15)42-19-7-9-31(14-33)18(12-19)5-6-21-23(31)25-28(43-25)30(3)20(8-10-32(21,30)37)17-11-22(35)39-13-17/h11,13-15,18-21,23-29,36-37H,5-10,12H2,1-4H3/q-1/t15-,18+,19-,20-,21+,23+,24-,25-,26+,27-,28-,29-,30-,31+,32-/m0/s1 C08857 cpd05755 MNXM47609 Convallatoxin Convallatoxin C29H42O10 550 ModelSEED 0 1 0 null 0 -302.07 12.6512 20:14.14;8:14.76;5:12.65;36:15.3;10:13.49 10:-3.47;5:-3.74;29:0.27;8:-3.51;20:-3.17;30:-3.67 null null null O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O XAUSQRMQACBRTC-LOXXJCNUSA-N 27663;23374;3866 InChI=1S/C29H41O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,13-15,17-20,22-25,32-36H,3-10,12H2,1-2H3/q-1/t15-,17-,18-,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1 C08858 cpd05756 MNXM48259 Cymarin Cymarin C30H44O9 548 ModelSEED 0 1 0 null 0 -247.58 12.6899 35:15.06;20:14.18;9:13.41 29:0.27;20:-3.17;30:-3.66;7:-2.78;3:-5.5;9:-3.45 null null null CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@@H]([C@H]1O)C TWFRJCJJPCKBLV-XJGNDVEYSA-N 4037 InChI=1S/C30H43O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,15-17,19-23,25-26,33-35H,4-11,13-14H2,1-3H3/q-1/t17-,19+,20+,21+,22-,23+,25+,26-,27-,28+,29+,30+/m1/s1 C08859 cpd05757 MNXM48874 Decoside Decoside C30H41O9 545 ModelSEED -1 1 0 null 0 -217.85 9.82961 18:14.14;27:5.77;25:15.04;9:13.4 39:-3.66;27:-6.83;7:-2.78;3:-5.5;9:-3.45;18:-3.26 null null null CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[CH]3C(=O)C(=O)[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O)C ROHQPJJGGLPKTA-OEKLXEDWSA-N 4351 InChI=1S/C30H41O9/c1-15-25(32)21(36-4)13-23(38-15)39-18-7-9-28(2)17(12-18)5-6-20-24(28)26(33)27(34)29(3)19(8-10-30(20,29)35)16-11-22(31)37-14-16/h11,14-15,17-21,23,25,32-33,35H,5-10,12-13H2,1-4H3/q-1/t15-,17+,18-,19+,20+,21-,23-,25-,28-,29-,30-/m0/s1 C08860 cpd05758 MNXM50682 Diginatin Diginatin C41H64O15 796 ModelSEED 0 1 0 null 0 -431.99 10.8722 5:13.67;18:14.84;14:14.56;56:13.18;36:14.29;45:14.01 36:-3.15;45:-3.15;55:-3.15;5:-3.23;17:-2.88;14:-2.98 null null null O=C1O[CH-]C(=C1)[C@@H]1[C@@H](O)C[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O SEOAUTXNNHILKO-HZYPRXLFSA-N 27614;23724;4545 InChI=1S/C41H63O15/c1-18-36(48)26(42)13-33(51-18)55-38-20(3)53-34(15-28(38)44)56-37-19(2)52-32(14-27(37)43)54-23-8-9-39(4)22(11-23)6-7-24-25(39)12-30(46)40(5)35(21-10-31(47)50-17-21)29(45)16-41(24,40)49/h10,17-20,22-30,32-38,42-46,48-49H,6-9,11-16H2,1-5H3/q-1/t18-,19-,20-,22-,23+,24-,25+,26+,27+,28+,29+,30-,32+,33+,34+,35-,36-,37-,38-,39+,40-,41+/m1/s1 C08861 cpd05759 MNXM50683 Digitalin Digitalin C36H56O14 712 ModelSEED 0 1 0 null 0 -411 10.3701 9:14.42;25:13.99;6:12.95;49:14.76;10:13.48;15:12.43 6:-3.74;25:-3.21;9:-3.51;36:-2.88;10:-3.49;49:-2.9 null null null CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@H]3C2=CC(=O)O[CH-]2)O)C)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C FJVHEYVXZSQTAH-AVVSRDQLSA-N 28143;23725;4546 InChI=1S/C36H55O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-7-9-34(2)18(12-19)5-6-21-20(34)8-10-35(3)25(17-11-24(39)46-15-17)22(38)13-36(21,35)44/h11,15-16,18-23,25-33,37-38,40-44H,5-10,12-14H2,1-4H3/q-1/t16-,18-,19+,20+,21-,22+,23-,25-,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36+/m1/s1 C08862 cpd05760 MNXM51357 Divaricoside Divaricoside C30H46O8 534 ModelSEED 0 1 0 null 0 -212.68 9.95907 29:14.75;15:14.09;31:15.3;9:13.38 38:-3.66;15:-3.19;29:-2.84;7:-2.78;3:-5.5;9:-3.45 null null null CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3[C@H](O)C[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O)C LPCJAJOXNCHOIM-BWWDBXEMSA-N 4668 InChI=1S/C30H45O8/c1-16-27(33)23(35-4)13-25(37-16)38-19-7-9-28(2)18(12-19)5-6-21-26(28)22(31)14-29(3)20(8-10-30(21,29)34)17-11-24(32)36-15-17/h11,15-16,18-23,25-27,31,33-34H,5-10,12-14H2,1-4H3/q-1/t16-,18+,19-,20-,21+,22+,23-,25-,26+,27-,28-,29+,30-/m0/s1 C08863 cpd05761 MNXM51360 Divostroside Divostroside C30H46O8 534 ModelSEED 0 1 0 null 0 -212.68 9.95907 29:14.75;15:14.09;31:15.3;9:13.38 38:-3.66;15:-3.19;29:-2.84;7:-2.78;3:-5.5;9:-3.45 null null null CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3[C@H](O)C[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@H]1O)C LPCJAJOXNCHOIM-YAKDDGTFSA-N 4669 InChI=1S/C30H45O8/c1-16-27(33)23(35-4)13-25(37-16)38-19-7-9-28(2)18(12-19)5-6-21-26(28)22(31)14-29(3)20(8-10-30(21,29)34)17-11-24(32)36-15-17/h11,15-16,18-23,25-27,31,33-34H,5-10,12-14H2,1-4H3/q-1/t16-,18+,19-,20-,21+,22+,23-,25-,26+,27+,28-,29+,30-/m0/s1 C08864 cpd05762 MNXM52477 Eriocarpin Eriocarpin C29H38O11 562 ModelSEED 0 1 0 null 0 10000000 10000000 27:15.03;10:12.9;38:14.14;16:13.46;34:10.02 34:-4.98;36:-4.09;38:-3.53;5:-3.29;10:-3.58;16:-3.56 null null null C[C@@H]1C[C@@H](O)[C@]2([C@@H](O1)O[C@H]1[C@H](O2)C[C@]2([C@H](C1)C[C@H]1[C@@]3([C@@H]2[C@H](O)C(=O)[C@]2([C@]3(O)CC[C@@H]2C2=CC(=O)OC2)C)O1)C)O LJVOOLRDTARWTO-MBVMSADQSA-N 4830 InChI=1S/C29H37O11/c1-12-6-18(30)29(35)24(37-12)38-16-8-14-9-19-28(40-19)22(25(14,2)10-17(16)39-29)21(32)23(33)26(3)15(4-5-27(26,28)34)13-7-20(31)36-11-13/h7,11-12,14-19,21-22,24,30,32,34-35H,4-6,8-10H2,1-3H3/q-1/t12-,14-,15-,16-,17-,18-,19+,21+,22-,24+,25+,26+,27-,28+,29+/m1/s1 C08865 cpd05763 MNXM54997 Gitoxin Gitoxin C41H64O14 780 ModelSEED 0 1 0 null 0 -392.15 10.8607 5:14.07;44:13.21;21:14.71;54:15.05;35:14.39;55:13.72 5:-3.21;35:-3.15;44:-3.15;54:-3.15;16:-2.88;55:-3.45 null null null O=C1O[CH-]C(=C1)[C@@H]1[C@@H](O)C[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O YUHSHKWLEOGDDL-DYIOZHHCSA-N 28503;24251;5365 InChI=1S/C41H63O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,18-21,23-30,32-38,42-45,47-48H,6-11,13-17H2,1-5H3/q-1/t19-,20-,21-,23-,24+,25+,26-,27+,28+,29+,30+,32+,33+,34+,35-,36-,37-,38-,39+,40-,41+/m1/s1 C08866 cpd05764 MNXM55995 Hellebrigenin 3-acetate Hellebrigenin 3-acetate C26H34O7 458 ModelSEED 0 1 0 null 0 -208.35 12.5109 10:14.15 19:0.3;10:-3.17;33:-6.54;27:-7.03;12:-7.52 null null null O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)OC(=O)C VIOBLZMEZRNYRR-XDFZRXKSSA-N 5644 InChI=1S/C26H34O7/c1-16(28)33-18-5-10-24(15-27)20-6-9-23(2)19(17-3-4-22(29)32-14-17)8-12-26(23,31)21(20)7-11-25(24,30)13-18/h3-4,14-15,18-21,30-31H,5-13H2,1-2H3/t18-,19+,20-,21+,23+,24-,25-,26-/m0/s1 C08867 cpd05765 MNXM55996 Hellebrin Hellebrin C36H52O15 724 ModelSEED 0 1 0 null 0 -451.63 12.9521 6:12.91;9:14.78;30:14.34;18:13.94;15:12.38;10:13.46 39:0.3;9:-3.51;30:-3.17;10:-3.49;51:-2.9;18:-3.52 null null null OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O DCSLTSSPIJWEJN-UVOXVOIDSA-N 28271;24478;5645 InChI=1S/C36H52O15/c1-17-30(51-32-28(43)26(41)25(40)23(14-37)50-32)27(42)29(44)31(48-17)49-19-5-10-34(16-38)21-6-9-33(2)20(18-3-4-24(39)47-15-18)8-12-36(33,46)22(21)7-11-35(34,45)13-19/h3-4,15-17,19-23,25-32,37,40-46H,5-14H2,1-2H3/t17-,19-,20+,21-,22?,23+,25+,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36-/m0/s1 C08868 cpd05766 MNXM56005 Helveticoside Helveticoside C29H42O9 534 ModelSEED 0 1 0 null 0 -262.23 12.6722 19:14.12;9:13.34;34:15.33;7:14.79 29:-3.57;7:-3.15;28:0.27;19:-3.17;3:-5.49;9:-3.45 null null null O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O FQPYFXRKPOWPOH-CPIIKFMBSA-N 5650 InChI=1S/C29H41O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,14-16,18-22,24-25,31,33-35H,3-10,12-13H2,1-2H3/q-1/t16-,18+,19+,20+,21-,22+,24+,25-,26-,27+,28+,29+/m1/s1 C08869 cpd05767 MNXM59604 Labriformidin Labriformidin C29H36O11 560 ModelSEED 0 1 0 null 0 10000000 10000000 37:15.54;34:9.26;10:12.92;27:14.85;16:13.54 5:-3.3;36:-4.11;10:-3.58;34:-5.31;16:-3.56 null null null C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@H]1[C@H](O2)C[C@]2([C@H](C1)C[C@H]1[C@@]3([C@@H]2[C@H](O)C(=O)[C@]2([C@]3(O)CC[C@@H]2C2=CC(=O)OC2)C)O1)C)O BPGNGUJAJFIDQO-HBXZBPGDSA-N 6345 InChI=1S/C29H35O11/c1-12-6-18(30)29(35)24(37-12)38-16-8-14-9-19-28(40-19)22(25(14,2)10-17(16)39-29)21(32)23(33)26(3)15(4-5-27(26,28)34)13-7-20(31)36-11-13/h7,11-12,14-17,19,21-22,24,32,34-35H,4-6,8-10H2,1-3H3/q-1/t12-,14-,15-,16-,17-,19+,21+,22-,24+,25+,26+,27-,28+,29+/m1/s1 C08870 cpd05768 MNXM59605 Labriformin Labriformin C31H39NO10S 617 ModelSEED 0 1 0 null 0 10000000 10000000 26:14.98;33:9.73;43:12.92;15:13.54 5:-3.37;43:-3.58;15:-3.56;37:2.06;33:-5.1;35:-4.47 null null null C[C@H]1O[C@H]2O[C@@H]3C[C@@H]4C[C@@H]5O[C@@]65[C@@H]([C@]4(C[C@H]3O[C@]2(C2(C1)SCC=N2)O)C)[C@H](O)C(=O)[C@]1([C@]6(O)CC[C@@H]1C1=CC(=O)OC1)C AMFODEDJDMRPTB-YWBLJHEQSA-N 6346 InChI=1S/C31H38NO10S/c1-14-11-29(32-6-7-43-29)31(37)25(39-14)40-18-9-16-10-20-30(42-20)23(26(16,2)12-19(18)41-31)22(34)24(35)27(3)17(4-5-28(27,30)36)15-8-21(33)38-13-15/h6,8,13-14,16-20,22-23,25,34,36-37H,4-5,7,9-12H2,1-3H3/q-1/t14-,16-,17-,18-,19-,20+,22+,23-,25+,26+,27+,28-,29?,30+,31-/m1/s1 C08871 cpd05769 MNXM59711 Lanceotoxin A Lanceotoxin A C32H44O12 620 ModelSEED 0 1 0 null 0 -391.48 12.5628 40:13.42;36:14.7;32:12.02;43:15.64 23:0.3;40:-3.47;36:-3.54;32:-4.08;43:-2.97;44:-6.66 null null null O=C[C@@]12CC[C@@H](C[C@]2(CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)OC(=O)C)OC(=O)[C@@H]([C@@H]([C@H]([C@@H](O)C)O)O)O IDZGCABQJKWSHL-GSMIIGJLSA-N 6371 InChI=1S/C32H44O12/c1-17(34)25(37)26(38)27(39)28(40)43-20-6-11-30(16-33)22-7-10-29(3)21(19-4-5-24(36)42-15-19)9-13-32(29,41)23(22)8-12-31(30,14-20)44-18(2)35/h4-5,15-17,20-23,25-27,34,37-39,41H,6-14H2,1-3H3/t17-,20-,21+,22-,23+,25-,26+,27+,29+,30-,31-,32-/m0/s1 C08872 cpd05770 MNXM59712 Lanceotoxin B Lanceotoxin B C32H44O11 604 ModelSEED 0 1 0 null 0 -330.6 12.6433 10:13.59;8:14.94;5:12.66 33:0.3;10:-3.47;5:-3.74;8:-3.51;28:-3.66;3:-5.55 null null null O=C[C@@]12CC[C@@H](C[C@]2(CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)OC(=O)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O IKNIMVNUBXHADS-YGGZPGJKSA-N 6372 InChI=1S/C32H44O11/c1-17-25(36)26(37)27(38)28(41-17)42-20-6-11-30(16-33)22-7-10-29(3)21(19-4-5-24(35)40-15-19)9-13-32(29,39)23(22)8-12-31(30,14-20)43-18(2)34/h4-5,15-17,20-23,25-28,36-39H,6-14H2,1-3H3/t17-,20-,21+,22-,23+,25-,26+,27+,28-,29+,30-,31-,32-/m0/s1 C08873 cpd05771 MNXM60302 Lokundjoside Lokundjoside C29H44O10 552 ModelSEED 0 1 0 null 0 -315.16 12.6413 15:12.63;33:14.31;10:13.92;5:13.41;8:14.69;29:15.04 10:-3.47;5:-3.74;33:-3.12;8:-3.51;15:-3.19;29:-2.84 null null null O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)C[C@@H](O)[C@H]1[C@H]2CC[C@]2([C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O ZJYVEYSEHUYDGJ-MGODUWSGSA-N 27799;25070;6515 InChI=1S/C29H43O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)21-18(5-8-28(26,35)11-16)29(36)9-6-17(15-10-20(31)37-13-15)27(29,3)12-19(21)30/h10,13-14,16-19,21-25,30,32-36H,4-9,11-12H2,1-3H3/q-1/t14-,16-,17-,18+,19+,21+,22-,23+,24+,25-,26+,27+,28-,29-/m0/s1 C08874 cpd05772 MNXM62664 Musaroside Musaroside C30H44O10 564 ModelSEED 0 1 0 null 0 -285.8 9.89358 10:13.6;33:15.09;16:14.21;17:18.71;5:12.56;27:13.09 10:-3.47;5:-3.74;16:-3.22;40:-3.98;8:-2.9;27:-3.65 null null null CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C(=O)[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C YOOLDNXSDUNYCV-RRERJCCVSA-N 7029 InChI=1S/C30H43O10/c1-14-22(32)25(37-4)24(34)27(39-14)40-17-7-9-28(2)16(12-17)5-6-19-21(28)23(33)26(35)29(3)18(8-10-30(19,29)36)15-11-20(31)38-13-15/h11,13-14,16-19,21-22,24-27,32,34-36H,5-10,12H2,1-4H3/q-1/t14-,16-,17+,18+,19-,21-,22+,24-,25+,26-,27+,28+,29+,30+/m1/s1 C08875 cpd05773 MNXM64462 Neriifolin Neriifolin C30H46O8 534 ModelSEED 0 1 0 null 0 -212.68 9.95907 10:13.6;35:15.01;5:12.75 3:-5.58;10:-3.47;5:-3.74;27:0.24;33:-3.75;8:-2.87 null null null CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O)C HKWBEHFRRBWFOO-SIMHPCIKSA-N 7522 InChI=1S/C30H45O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,15-16,18-22,24-27,32-34H,5-12,14H2,1-4H3/q-1/t16-,18+,19-,20-,21-,22+,24-,25-,26+,27-,28-,29+,30-/m0/s1 C08876 cpd05774 MNXM80859 Rhodexin A Rhodexin A C29H44O9 536 ModelSEED 0 1 0 null 0 -267.17 9.91943 15:14.07;10:13.47;31:15.45;8:14.59;29:15;5:12.64 10:-3.47;5:-3.74;8:-3.51;38:-3.66;15:-3.19;29:-2.84 null null null O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)C[C@@H](O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NSPSSDCJLOQASC-FXRXPBCOSA-N 27481;26549;8831 InChI=1S/C30H46O8/c1-15-24(33)25(34)26(35)27(37-15)38-19-8-10-28(2)17(13-19)5-7-21-23(28)22(32)14-29(3)20(9-11-30(21,29)36)16-4-6-18(31)12-16/h12,15,17,19-27,32-36H,4-11,13-14H2,1-3H3/t15-,17+,19-,20+,21+,22+,23+,24-,25+,26+,27-,28-,29+,30-/m0/s1 C08877 cpd05775 MNXM81537 Sarmentoloside Sarmentoloside C29H44O11 568 ModelSEED 0 1 0 null 0 -351.39 12.6474 20:14.25;5:12.63;26:14.9;8:14.6;30:13.88;10:13.4 10:-3.47;26:-2.85;8:-3.51;30:-3.19;22:-2.79;20:-3.14 null null null OC[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1[C@H](O)C[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O MIKOOAOGLJJUIQ-RGUJEOACSA-N 9032 InChI=1S/C29H43O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)21-18(4-7-28(27,36)10-16)29(37)8-5-17(15-9-20(32)38-12-15)26(29,2)11-19(21)31/h9,12,14,16-19,21-25,30-31,33-37H,3-8,10-11,13H2,1-2H3/q-1/t14-,16-,17-,18+,19+,21+,22+,23+,24+,25-,26+,27-,28-,29-/m0/s1 C08878 cpd05776 MNXM81628 Scillaren A Scillaren A C36H52O13 692 ModelSEED 0 1 0 null 0 -357.51 10.1805 8:14.7;17:14.15;14:12.39;9:13.52;48:12.92;49:15.24 24:0.3;48:-3.74;8:-3.51;9:-3.49;49:-2.9;17:-3.52 null null null OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3(C(=C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)C)[C@@H]([C@H]([C@@H]1O)O)O NXJOCELNFPGKIV-ARHXXGKOSA-N 27831;26608;9051 InChI=1S/C36H52O13/c1-17-31(49-33-29(42)27(40)26(39)24(15-37)48-33)28(41)30(43)32(46-17)47-20-8-11-34(2)19(14-20)5-6-23-22(34)9-12-35(3)21(10-13-36(23,35)44)18-4-7-25(38)45-16-18/h4,7,14,16-17,20-24,26-33,37,39-44H,5-6,8-13,15H2,1-3H3/t17-,20-,21+,22-,23+,24+,26+,27-,28-,29+,30+,31-,32-,33-,34-,35+,36-/m0/s1 C08879 cpd05777 MNXM81633 Scilliroside Scilliroside C32H44O12 620 ModelSEED 0 1 0 null 0 -360.54 12.5886 15:12.53;6:13.11;44:15.26;9:14.76;10:13.62;18:14.27 6:-3.74;9:-3.51;15:-3.5;10:-3.49;18:-3.46;44:-2.9 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=C2)[C@H](OC(=O)C)C[C@@]2([C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O ZAXLKOUOBYJMHS-QNBHOGDNSA-N 28332;26609;9052 InChI=1S/C33H46O11/c1-17(35)42-22-14-32(4)24(9-11-31(3)20(8-12-33(31,32)40)18-5-6-25(36)41-16-18)30(2)10-7-19(13-21(22)30)43-29-28(39)27(38)26(37)23(15-34)44-29/h5-6,13,16,19-20,22-24,26-29,34,37-40H,7-12,14-15H2,1-4H3/t19-,20+,22+,23+,24+,26+,27-,28+,29+,30-,31+,32+,33+/m0/s1 C08880 cpd05778 MNXM58584 k-Strophanthoside k-Strophanthoside C42H64O19 872 ModelSEED 0 1 0 null 0 -564.54 13.4528 60:14.75;40:14.33;19:13.93;6:12.91;10:13.45;16:12.38 49:0.27;9:-3.51;40:-3.17;10:-3.49;60:-2.9;19:-3.52 null null null CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CHNMQKAPVLRGQW-RCMCJEKVSA-N 10582 InChI=1S/C42H63O19/c1-19-35(60-38-34(51)32(49)36(27(16-44)59-38)61-37-33(50)31(48)30(47)26(15-43)58-37)25(54-3)13-29(56-19)57-21-4-9-40(18-45)23-5-8-39(2)22(20-12-28(46)55-17-20)7-11-42(39,53)24(23)6-10-41(40,52)14-21/h12,17-19,21-27,29-38,43-44,47-53H,4-11,13-16H2,1-3H3/q-1/t19-,21+,22+,23+,24-,25+,26-,27-,29+,30-,31+,32-,33-,34-,35-,36-,37+,38+,39-,40+,41+,42+/m1/s1 C08881 cpd05779 MNXM86898 Thevetin A Thevetin A C42H64O19 872 ModelSEED 0 1 0 null 0 -556.39 10.9547 27:12.67;6:13.04;22:13.43;9:14.67;17:12.23;10:13.86 6:-3.74;51:0.27;9:-3.51;20:-3.51;22:-3.49;10:-3.49 null null null CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C HQTMYRSHJGYVDU-PJNUHZNBSA-N 28841;22999;9525 InChI=1S/C42H63O19/c1-18-35(61-38-33(51)31(49)29(47)26(60-38)16-56-37-32(50)30(48)28(46)25(14-43)59-37)36(54-3)34(52)39(57-18)58-21-6-10-41(17-44)20(13-21)4-5-24-23(41)7-9-40(2)22(8-11-42(24,40)53)19-12-27(45)55-15-19/h12,15,17-18,20-26,28-39,43,46-53H,4-11,13-14,16H2,1-3H3/q-1/t18-,20+,21-,22-,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40+,41+,42-/m0/s1 C08882 cpd05780 MNXM88622 Uscharidin Uscharidin C29H38O9 530 ModelSEED 0 1 0 null 0 -271.47 13.545 30:15.54;27:9.26;33:14.85 19:0.27;16:-4.67;29:-3.66;20:-5.97;27:-5.31;38:-6.9 null null null O=C[C@]12C[C@H]3O[C@@]4(O)C(=O)C[C@H](O[C@H]4O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C DTSODAVVMGKROP-WGADJLDZSA-N 9913 InChI=1S/C29H37O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,13-15,17-22,25,33-34H,3-9,11-12H2,1-2H3/q-1/t15-,17+,18+,19+,20-,21-,22-,25+,26-,27-,28+,29+/m1/s1 C08883 cpd05781 MNXM88800 Vernadigin Vernadigin C30H44O10 564 ModelSEED 0 1 0 null 0 -287.42 12.6677 35:15.28;36:14.75;20:14.29;29:13.86;9:13.3 29:-3.21;20:-3.17;35:-2.88;30:-3.66;7:-2.78;9:-3.45 null null null CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@H]3C2=CC(=O)O[CH-]2)O)C)C=O)O[C@@H]([C@@H]1O)C OYPZGAZIAMBXLK-HBQFUIHPSA-N 9958 InChI=1S/C30H43O10/c1-16-26(34)22(37-3)11-24(39-16)40-18-4-8-28(15-31)19-5-7-27(2)25(17-10-23(33)38-14-17)21(32)13-30(27,36)20(19)6-9-29(28,35)12-18/h10,14-16,18-22,24-26,32,34-36H,4-9,11-13H2,1-3H3/q-1/t16-,18+,19+,20-,21+,22-,24+,25-,26+,27-,28+,29+,30+/m1/s1 C08884 cpd05782 MNXM40431 Agavoside A Agavoside A C33H52O9 592 ModelSEED 0 1 0 null 0 -267.63 11.0267 42:15.2;6:12.65;9:14.6;10:13.54 26:-3.34;6:-3.74;9:-3.51;10:-3.49;41:-3.94;42:-2.9 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC(=O)[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O)O)O NVCUAFIUMZCPGV-RGIGLGGVSA-N HMDB34391 2513 InChI=1S/C33H52O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)12-22-20-6-5-18-11-19(40-30-29(38)28(37)27(36)24(14-34)41-30)8-9-31(18,3)21(20)13-25(35)32(22,26)4/h16-24,26-30,34,36-38H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24-,26+,27+,28+,29-,30-,31+,32-,33-/m1/s1 C08885 cpd05783 MNXM4166 Asparagoside A Asparagoside A C33H54O8 578 ModelSEED 0 1 0 null 0 -234.35 11.0808 11:15.2;6:12.65;9:14.6;10:13.54 26:-3.34;6:-3.74;9:-3.51;10:-3.49;41:-3.94;11:-2.9 null null null null ZNEIIZNXGCIAAL-TXUJEBAWSA-N HMDB30046 15579;10855;179;18538 InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33+/m0/s1 C08886 25S-5-BETA-SPIROSTAN-3-BETA-OL-3-O-BET cpd05784 MNXM43052 Avenacoside A Avenacoside A C51H82O23 1062 ModelSEED 0 1 0 null 0 -694.91 12.7057 28:13.31;61:12.63;6:12.97;18:14.06;15:12.2;10:13.66 61:-3.74;67:-3.51;18:-3.51;9:-3.51;10:-3.49;28:-3.52 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@](O3)(C)CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O XNKSKPFVXMYCKU-QTPGKRPGSA-N HMDB33815 2937 InChI=1S/C51H82O23/c1-20-31-27(73-51(20)13-12-48(3,74-51)19-65-44-38(61)36(59)33(56)28(16-52)68-44)15-26-24-7-6-22-14-23(8-10-49(22,4)25(24)9-11-50(26,31)5)67-47-43(72-45-39(62)35(58)32(55)21(2)66-45)41(64)42(30(18-54)70-47)71-46-40(63)37(60)34(57)29(17-53)69-46/h6,20-21,23-47,52-64H,7-19H2,1-5H3/t20-,21-,23-,24+,25-,26-,27-,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43+,44+,45-,46-,47+,48-,49-,50-,51-/m0/s1 C08887 CPD-15881 cpd05785 MNXM43053 Avenacoside B Avenacoside B C57H92O28 1224 ModelSEED 0 1 0 null 0 -853.39 13.6525 35:12.54;6:13.15;26:12.85;9:13.9;48:13.49;15:12.14 35:-3.74;6:-3.74;38:-3.51;9:-3.51;29:-3.51;48:-3.52 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@](O3)(C)CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NMIRRCSMDCNCKV-ZRCSLNBESA-N HMDB33802 2938 InChI=1S/C57H92O28/c1-21-33-28(84-57(21)13-12-54(3,85-57)20-74-49-41(69)39(67)35(63)29(16-58)77-49)15-27-25-7-6-23-14-24(8-10-55(23,4)26(25)9-11-56(27,33)5)76-53-48(83-50-42(70)38(66)34(62)22(2)75-50)44(72)46(32(19-61)80-53)81-52-45(73)47(37(65)31(18-60)79-52)82-51-43(71)40(68)36(64)30(17-59)78-51/h6,21-22,24-53,58-73H,7-20H2,1-5H3/t21-,22-,24-,25+,26-,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47-,48+,49+,50-,51-,52-,53+,54-,55-,56-,57-/m0/s1 C08888 CPD-15879 cpd05786 MNXM45458 Capsicoside A Capsicoside A C63H106O35 1422 ModelSEED 0 1 0 null 0 -1106.37 12.92 91:12.82;30:13.44;33:12.55;6:13.1;72:11.71;47:12.23 6:-3.74;33:-3.74;30:-3.74;91:-3.74;36:-3.51;9:-3.52 null null null OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@@](O3)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O WUSQCDWYDVFLMN-CIHABUNJSA-N HMDB34082 3376 InChI=1S/C63H106O35/c1-21(20-86-55-46(80)42(76)37(71)30(14-64)88-55)7-10-63(85)22(2)36-29(98-63)12-26-24-6-5-23-11-28(27(70)13-62(23,4)25(24)8-9-61(26,36)3)87-59-50(84)52(40(74)33(17-67)91-59)95-58-49(83)45(79)51(35(19-69)93-58)94-60-54(97-57-48(82)44(78)39(73)32(16-66)90-57)53(41(75)34(18-68)92-60)96-56-47(81)43(77)38(72)31(15-65)89-56/h21-60,64-85H,5-20H2,1-4H3/t21-,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,47-,48-,49-,50-,51+,52+,53+,54-,55-,56+,57+,58+,59-,60+,61+,62+,63-/m1/s1 C08889 cpd05787 MNXM47604 Convallagenin A Convallagenin A C27H44O5 448 ModelSEED 0 1 0 null 0 -163.7 13.1339 32:15.41;28:14.02;30:14.68 5:-3.58;28:-3.14;3:-5.51;30:-2.99;32:-2.74 null null null C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@]3([C@]([C@H]1CC2)(C)[C@H](O)C[C@@H](C3)O)O)C ZUAUXYWVXMTADI-ZRUUGFNHSA-N 3862 InChI=1S/C27H44O5/c1-15-5-10-27(31-14-15)16(2)23-21(32-27)12-20-18-6-9-26(30)13-17(28)11-22(29)25(26,4)19(18)7-8-24(20,23)3/h15-23,28-30H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1 C08890 cpd05788 MNXM47605 Convallamarogenin Convallamarogenin C27H42O4 430 ModelSEED 0 1 0 null 0 -77.93 10.9132 29:14.51;31:15.36 29:-2.97;15:-5.57;8:-3.65;31:-2.71 null null null O[C@H]1C[C@@H](O)[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@]2(O1)CCC(=C)CO2)C)C XLHFBXMTUNORSV-ZENYHQJXSA-N 3863 InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h16-24,28-29H,1,5-14H2,2-4H3/t16-,17+,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1 C08891 cpd05789 MNXM47607 Convallamaroside Convallamaroside C57H94O27 1210 ModelSEED 0 1 0 null 0 -818.06 11.692 9:13.2;36:12.91;59:11.73;28:13.56;78:12.61;15:12.27 36:-3.74;78:-3.74;15:-3.74;39:-3.51;28:-3.52;9:-3.52 null null null OC[C@H]1O[C@@H](OCC(=C)CC[C@@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC[C@H]4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O FNDDEEUISKKDMU-VQDATVTDSA-N HMDB30067 3864 InChI=1S/C57H94O27/c1-20(19-74-50-44(69)40(65)37(62)31(17-58)79-50)10-13-57(73)21(2)34-30(84-57)16-29-27-9-8-25-14-26(78-51-47(72)43(68)48(24(5)77-51)82-53-46(71)41(66)38(63)32(18-59)80-53)15-33(56(25,7)28(27)11-12-55(29,34)6)81-54-49(42(67)36(61)23(4)76-54)83-52-45(70)39(64)35(60)22(3)75-52/h21-54,58-73H,1,8-19H2,2-7H3/t21-,22-,23+,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,34-,35-,36+,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48-,49+,50+,51-,52-,53-,54-,55-,56-,57+/m0/s1 C08892 cpd05790 MNXM104029 Convallasaponin A Convallasaponin A C32H52O9 580 ModelSEED 0 1 0 null 0 -283.96 13.4354 8:15.22;37:14.66;35:14.15;9:13.59;5:12.68 5:-3.74;8:-3.51;9:-3.37;35:-3.14;28:-3.41;37:-2.99 null null null C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@]3([C@]([C@H]1CC2)(C)[C@H](O)C[C@@H](C3)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)C CDJCQFDFKCXDKX-ZCYOMUHCSA-N 3865 InChI=1S/C32H52O9/c1-16-5-10-32(39-14-16)17(2)25-23(41-32)12-21-19-6-9-31(37)13-18(40-28-27(36)26(35)22(33)15-38-28)11-24(34)30(31,4)20(19)7-8-29(21,25)3/h16-28,33-37H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21-,22-,23-,24+,25-,26-,27+,28-,29-,30-,31-,32+/m0/s1 C08893 cpd05791 MNXM49001 Deltonin Deltonin C45H72O17 884 ModelSEED 0 1 0 null 0 -495.7 11.9728 29:13.17;8:14.49;20:13.52;16:12.78;5:12.31;10:13.91 10:-3.47;8:-3.51;19:-3.51;20:-3.49;32:-2.9;29:-3.52 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OLAMGHNQGZIWHZ-YIKYYZBWSA-N HMDB29311 4389 InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-35(52)33(50)31(48)21(3)56-40)37(54)38(29(17-47)59-42)60-41-36(53)34(51)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34+,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 C08894 cpd05792 MNXM49005 Deltoside Deltoside C51H84O23 1064 ModelSEED 0 1 0 null 0 -693.96 10.2584 15:12.33;39:13.44;26:12.71;6:13.05;9:13.88;61:11.76 6:-3.74;15:-3.74;18:-3.51;9:-3.51;29:-3.51;39:-3.52 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O RPYHJEFMMXMMHG-AATSBFCISA-N HMDB40882 4390 InChI=1S/C51H84O23/c1-20(19-66-45-39(61)37(59)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-40(62)36(58)33(55)22(3)67-46)42(64)43(31(18-54)71-48)72-47-41(63)38(60)35(57)30(17-53)70-47/h6,20-22,24-48,52-65H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36-,37+,38+,39-,40-,41-,42+,43-,44-,45-,46+,47+,48-,49+,50+,51-/m1/s1 C08895 cpd05793 MNXM50688 Digitogenin Digitogenin C27H44O5 448 ModelSEED 0 1 0 null 0 -155.55 10.685 31:14.33;32:15.39;16:13.74 16:-3.21;32:-3.09;31:-3.09;11:-5.56;18:-3.62 null null null C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H]([C@@H]1O)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)C[C@H]([C@@H](C3)O)O)C COVOPPXLDJVUSC-JPYPKGSXSA-N 28431;23726;4547 InChI=1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)21-24(32-27)23(30)22-17-6-5-16-11-19(28)20(29)12-26(16,4)18(17)8-9-25(21,22)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19-,20-,21+,22-,23+,24-,25-,26+,27-/m1/s1 C08896 cpd05794 MNXM51084 Dioscin Dioscin C45H72O16 868 ModelSEED 0 1 0 null 0 -459.47 11.966 20:13.53;15:12.32;18:14.49;10:13.92;28:12.79;5:13.18 10:-3.47;20:-3.47;8:-3.51;18:-3.51;31:-2.9;28:-3.52 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O VNONINPVFQTJOC-ZGXDEBHDSA-N 74023;4627 InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 C08897 CPD-15438 cpd05795 MNXM89243 Diosgenin Diosgenin C27H42O3 414 ModelSEED 0 1 0 null 0 -56.49 10.424 30:18.2 5:-3.59;30:-1.39;3:-5.51 null null null C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C WQLVFSAGQJTQCK-VKROHFNGSA-N 4629;67838 InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 C08898 CPD-15437 cpd05796 MNXM54993 Gitogenin Gitogenin C27H44O4 432 ModelSEED 0 1 0 null 0 -115.71 10.7159 31:15.37;30:14.03 30:-3.09;31:-3.09;5:-3.58;3:-5.51 null null null C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)C[C@H]([C@@H](C3)O)O)C FWCXELAAYFYCSR-RYKNUXCGSA-N 5363 InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22-,23+,24+,25+,26+,27-/m1/s1 C08899 cpd05797 MNXM54994 Gitonin Gitonin C50H82O23 1050 ModelSEED 0 1 0 null 0 -711.41 13.0932 29:14.07;10:13.67;36:12.63;21:13.32;6:12.98;26:12.2 26:-3.74;9:-3.51;29:-3.51;21:-3.5;10:-3.49;39:-3.52 null null null OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O AULWDENWMBJIIQ-KFRXWHRXSA-N 5364 InChI=1S/C50H82O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-64-44/h19-47,51-63H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24+,25-,26-,27-,28+,29-,30-,31-,32+,33+,34+,35-,36+,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,47+,48+,49+,50-/m1/s1 C08900 cpd05798 MNXM55639 Gracillin Gracillin C45H72O17 884 ModelSEED 0 1 0 null 0 -495.7 11.9728 25:14.51;12:13.19;19:12.32;30:13.92;23:12.79;31:13.54 30:-3.47;25:-3.51;29:-3.51;12:-3.5;31:-3.49;15:-2.9 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O YQEMAEKYNNOCBY-IEMDQPGHSA-N 5528 InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(53)34(51)31(48)21(3)56-40)38(33(50)29(17-47)59-42)60-41-37(54)35(52)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1 C08901 cpd05799 MNXM55956 Hecogenin Hecogenin C27H42O4 430 ModelSEED 0 1 0 null 0 -109.15 10.7024 31:18.3 11:-7.5;18:-3.59;31:-1.35;12:-5.5 null null null C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2=O)(C)CC[C@@H](C3)O)C QOLRLLFJMZLYQJ-LOBDNJQFSA-N 5633 InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,24+,25+,26-,27-/m1/s1 C08902 cpd05800 MNXM65402 Officinalisnin I Officinalisnin I C45H76O19 920 ModelSEED 0 1 0 null 0 -591.09 9.66579 19:14.09;29:13.19;10:13.61;51:11.79;6:12.81;16:12.41 16:-3.74;9:-3.51;19:-3.51;10:-3.49;31:-3.49;29:-3.52 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@](O2)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O SORUXVRKWOHYEO-YGNOLRTQSA-N 7730 InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41+,42-,43+,44+,45-/m1/s1 C08904 cpd05801 MNXM65880 Osladin Osladin C45H74O17 886 ModelSEED 0 1 0 null 0 -503.58 9.3564 30:13.84;28:13.11;15:12.74;5:12.29;18:14.34;10:13.46 10:-3.47;20:-3.47;8:-3.51;18:-3.51;30:-3.49;28:-3.52 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)C(=O)C[C@@H]2[C@@H]3CC[C@]3([C@H]2CC[CH]3[C@@H]([CH]2CC[C@H]([C@H](O2)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O QZOALWMSYRBZSA-XSAMIUIESA-N 7800 InChI=1S/C45H74O17/c1-18-7-10-29(59-40(18)62-42-38(55)35(52)32(49)21(4)57-42)19(2)24-8-9-25-23-16-28(47)27-15-22(11-13-45(27,6)26(23)12-14-44(24,25)5)58-43-39(36(53)33(50)30(17-46)60-43)61-41-37(54)34(51)31(48)20(3)56-41/h18-27,29-43,46,48-55H,7-17H2,1-6H3/t18-,19+,20+,21+,22+,23+,24?,25+,26+,27-,29?,30-,31+,32+,33-,34-,35-,36+,37-,38-,39-,40-,41+,42+,43-,44-,45-/m1/s1 C08905 cpd05802 MNXM67660 Parillin Parillin C51H84O22 1048 ModelSEED 0 1 0 null 0 -673.56 13.0822 8:13.31;33:12.63;18:12.97;35:14.06;28:12.2;30:13.66 33:-3.74;35:-3.51;39:-3.51;24:-3.51;30:-3.49;8:-3.52 null null null OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@H]3C[C@H]3[C@@H]4[C@H](C)[C@]4(O3)CC[C@@H](CO4)C)C)C)O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O DLUTTXMPJCVUFR-HJCIYZGTSA-N HMDB33847 7932 InChI=1S/C51H84O22/c1-20-8-13-51(65-18-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)67-48-44(72-47-41(62)38(59)35(56)30(17-53)69-47)42(63)43(71-46-40(61)36(57)33(54)22(3)66-46)31(70-48)19-64-45-39(60)37(58)34(55)29(16-52)68-45/h20-48,52-63H,6-19H2,1-5H3/t20-,21-,22-,23+,24-,25+,26-,27-,28-,29+,30+,31+,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42-,43+,44+,45+,46-,47-,48+,49-,50-,51+/m0/s1 C08906 cpd05803 MNXM87963 Protodioscin Protodioscin C51H84O22 1048 ModelSEED 0 1 0 null 0 -657.73 10.2397 26:12.33;39:13.44;16:12.71;6:13.05;9:13.88;61:11.76 6:-3.74;16:-3.74;9:-3.51;19:-3.51;29:-3.51;39:-3.52 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O LVTJOONKWUXEFR-UEZXSUPNSA-N HMDB34062 8588 InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21+,22+,23+,25+,26-,27+,28+,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+,43-,44-,45-,46+,47+,48-,49+,50+,51-/m1/s1 C08907 CPD-15469 cpd05804 MNXM78361 Protogracillin Protogracillin C51H84O23 1064 ModelSEED 0 1 0 null 0 -693.96 10.2584 9:13.89;33:12.71;22:13.46;6:13.06;61:11.76;29:12.34 6:-3.74;29:-3.74;35:-3.51;39:-3.51;9:-3.51;22:-3.5 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O GMCGZPQYTRHQRU-DKWQWWTLSA-N 8590 InChI=1S/C51H84O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-41(63)37(59)33(55)22(3)67-46)43(36(58)31(18-54)71-48)72-47-42(64)39(61)35(57)30(17-53)70-47/h6,20-22,24-48,52-65H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36-,37-,38+,39+,40-,41-,42-,43+,44-,45-,46+,47+,48-,49+,50+,51-/m1/s1 C08908 CPD-15470 cpd05805 MNXM81185 Ruscogenin Ruscogenin C27H42O4 430 ModelSEED 0 1 0 null 0 -96.33 10.3863 31:15.33;29:14.48 15:-3.58;8:-5.51;29:-2.98;31:-2.72 null null null C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)[C@H](O)C[C@@H](C3)O)C QMQIQBOGXYYATH-IDABPMKMSA-N 8913 InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1 C08909 cpd05806 MNXM81187 Ruscoside Ruscoside C50H80O23 1048 ModelSEED 0 1 0 null 0 -674.44 10.2602 30:13.75;15:12.33;38:13.37;26:13.03;6:12.7;61:11.76 6:-3.74;26:-3.74;38:-3.51;9:-3.51;29:-3.51;30:-3.49 null null null OC[C@H]1O[C@@H](OCC(=C)CC[C@@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@H](O)C[C@@H](C4)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O PKQGPNNFRIIDFC-MTRMYNQZSA-N 8915 InChI=1S/C50H80O23/c1-19(17-65-44-39(61)37(59)35(57)29(15-51)69-44)8-11-50(64)20(2)32-28(73-50)14-26-24-7-6-22-12-23(13-31(54)49(22,5)25(24)9-10-48(26,32)4)68-47-43(34(56)27(53)18-66-47)72-46-41(63)42(33(55)21(3)67-46)71-45-40(62)38(60)36(58)30(16-52)70-45/h6,20-21,23-47,51-64H,1,7-18H2,2-5H3/t20-,21-,23+,24+,25-,26-,27-,28-,29+,30+,31+,32-,33-,34-,35+,36+,37-,38-,39+,40+,41+,42+,43+,44+,45-,46-,47-,48-,49-,50+/m0/s1 C08910 cpd05807 MNXM81549 Sarsaparilloside Sarsaparilloside C57H96O28 1228 ModelSEED 0 1 0 null 0 -871.82 11.6362 41:13.2;18:12.9;75:11.74;10:13.56;28:12.61;48:12.28 28:-3.74;7:-3.74;48:-3.74;21:-3.51;10:-3.51;41:-3.52 null null null OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@H]3C[C@H]3[C@@H]4[C@H](C)[C@@](O3)(O)CC[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C)O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O SUHZCFHVHYUSEP-UVSPAHOSSA-N HMDB30118 9038 InChI=1S/C57H96O28/c1-21(19-75-50-43(69)40(66)36(62)30(16-58)79-50)8-13-57(74)22(2)34-29(85-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)78-54-49(84-53-46(72)42(68)38(64)32(18-60)81-53)47(73)48(83-52-45(71)39(65)35(61)23(3)77-52)33(82-54)20-76-51-44(70)41(67)37(63)31(17-59)80-51/h21-54,58-74H,6-20H2,1-5H3/t21-,22-,23-,24+,25-,26+,27-,28-,29-,30+,31+,32+,33+,34-,35-,36+,37+,38+,39+,40-,41-,42-,43+,44+,45+,46+,47-,48+,49+,50+,51+,52-,53-,54+,55-,56-,57+/m0/s1 C08911 cpd05808 MNXM81550 Sarsasapogenin 3-O-4G-rhamnosylsophoroside Sarsasapogenin 3-O-4G-rhamnosylsophoroside C45H74O17 886 ModelSEED 0 1 0 null 0 -515.08 12.2648 18:13.17;8:14.49;31:13.52;27:12.78;5:12.31;10:13.91 10:-3.47;8:-3.51;30:-3.51;31:-3.49;24:-2.9;18:-3.52 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@@H](CO3)C)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O BCUDKRWNGQAFLF-PJFZGHSASA-N 9039 InChI=1S/C45H74O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-41-36(53)34(51)32(49)28(16-46)58-41)37(54)38(29(17-47)59-42)60-40-35(52)33(50)31(48)21(3)56-40/h19-42,46-54H,6-18H2,1-5H3/t19-,20-,21-,22+,23-,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45+/m0/s1 C08912 cpd05809 MNXM30777 Smilagenin Smilagenin C27H44O3 416 ModelSEED 0 1 0 null 0 -75.87 10.7581 30:18.3 5:-3.59;30:-1.35;3:-5.51 null null null C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C GMBQZIIUCVWOCD-UQHLGXRBSA-N HMDB30048 28933;18536;9174 InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 C08913 cpd05810 MNXM169245 Tigogenin Tigogenin C27H44O3 416 ModelSEED 0 1 0 null 0 -75.87 10.7581 30:18.3 5:-3.59;30:-1.35;3:-5.51 null null null C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C GMBQZIIUCVWOCD-MFRNJXNGSA-N 9595 InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 C08914 cpd05811 MNXM87231 Tigonin Tigonin C56H92O27 1196 ModelSEED 0 1 0 null 0 -830.05 13.9709 46:13.16;36:12.54;6:12.85;49:13.9;31:13.51;15:12.14 6:-3.74;36:-3.74;39:-3.51;9:-3.51;31:-3.5;49:-3.52 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O QERHBVOJJKVACB-NAURGQNWSA-N 9596 InChI=1S/C56H92O27/c1-21-7-12-56(73-19-21)22(2)34-29(83-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)74-50-43(70)40(67)45(33(18-60)78-50)79-53-48(47(38(65)32(17-59)77-53)81-49-41(68)35(62)28(61)20-72-49)82-52-44(71)46(37(64)31(16-58)76-52)80-51-42(69)39(66)36(63)30(15-57)75-51/h21-53,57-71H,5-20H2,1-4H3/t21-,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32-,33-,34+,35+,36-,37+,38-,39+,40-,41-,42-,43-,44-,45+,46+,47+,48-,49+,50-,51+,52+,53+,54+,55+,56-/m1/s1 C08915 cpd05812 MNXM87390 Tokoronin Tokoronin C32H52O9 580 ModelSEED 0 1 0 null 0 -275.81 11.0648 32:14.78;22:15.36;35:13.89;17:13.33;27:12.62 27:-3.74;32:-3.51;17:-3.46;35:-3.37;21:-3.41;22:-3.11 null null null C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@H]3[C@]([C@H]1CC2)(C)[C@H](O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)[C@@H]([C@H](C3)O)O)C GZMNAJUVLAIUAJ-QULIKHEVSA-N 9612 InChI=1S/C32H52O9/c1-15-7-10-32(39-13-15)16(2)24-23(41-32)12-20-18-6-5-17-11-21(33)26(36)28(31(17,4)19(18)8-9-30(20,24)3)40-29-27(37)25(35)22(34)14-38-29/h15-29,33-37H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29+,30+,31+,32-/m1/s1 C08916 cpd05813 MNXM722212 Trigonelloside C Trigonelloside C C51H84O22 1048 ModelSEED 0 1 0 null 0 -657.73 10.2397 25:12.33;38:13.44;15:12.71;6:13.05;9:13.88;60:11.76 6:-3.74;15:-3.74;28:-3.51;18:-3.51;9:-3.51;38:-3.52 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O LVTJOONKWUXEFR-YFQJTNJMSA-N 9718 InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21-,22-,23-,25-,26+,27-,28-,29-,30+,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+,41+,42-,43+,44+,45+,46-,47-,48+,49-,50-,51+/m0/s1 C08917 cpd05814 MNXM722652 Yamogenin Yamogenin C27H42O3 414 ModelSEED 0 1 0 null 0 -56.49 10.424 30:18.2 5:-3.59;30:-1.39;3:-5.51 null null null C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C WQLVFSAGQJTQCK-CAKNJAFZSA-N 10086 InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 C08918 cpd05815 MNXM89244 Yamogenin 3-O-neohesperidoside Yamogenin 3-O-neohesperidoside C39H62O12 722 ModelSEED 0 1 0 null 0 -337.22 11.2794 21:15.27;8:14.76;20:14.26;18:13.63;5:13.09;10:12.52 10:-3.47;8:-3.51;20:-3.49;38:-3.58;21:-2.9;18:-3.52 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O HDXIQHTUNGFJIC-SFYWSABLSA-N 10087 InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(44)30(42)27(16-40)49-36)50-35-33(45)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25-,26-,27+,28-,29-,30+,31+,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1 C08919 cpd05816 MNXM39890 Abrusoside A Abrusoside A C36H53O10 645 ModelSEED -1 1 0 null 0 10000000 10000000 35:4.28;11:15.2;6:12.65;9:14.6;10:13.54 2:-5.63;6:-3.74;9:-3.51;34:-3.72;10:-3.49;11:-2.9 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H]([C@]2(C)C(=O)[O-])CC[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)CC[CH]3[C@@H]([C@@H]2CC=C(C(=O)O2)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O CJHYXUPCGHKJOO-AYOTXDKCSA-M 2364 InChI=1S/C36H54O10/c1-18-6-7-21(44-29(18)41)19(2)20-10-12-33(4)23-8-9-24-34(5,31(42)43)25(46-30-28(40)27(39)26(38)22(16-37)45-30)11-13-35(24)17-36(23,35)15-14-32(20,33)3/h6,19-28,30,37-40H,7-17H2,1-5H3,(H,42,43)/p-1/t19-,20+,21-,22+,23-,24-,25-,26+,27-,28+,30-,32+,33-,34-,35+,36-/m0/s1 C08920 cpd05817 MNXM40385 Escin Escin C55H85O24 1129 ModelSEED -1 1 0 null 0 -764.56 13.6734 14:3.35;32:13.93;8:13.17;27:13.53;28:12.78;19:12.31 27:-3.74;24:-3.51;31:-3.51;8:-3.53;32:-3.49;28:-3.49 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)[O-])O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C)OC(=O)/C(=C\C)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O AXNVHPCVMSNXNP-OXPBSUTMSA-M 2500 InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/p-1/b23-10-/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1 C08921 cpd05818 MNXM42587 Aridanin Aridanin C38H60NO8 658 ModelSEED -1 1 0 null 0 -234.6 12.808 11:13.21;8:14.36;14:14.95;5:15.72;44:4.74 47:-3.68;5:-4.16;3:-5.61;11:-3.49;14:-2.9;8:-3.38 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)[O-])C)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C VRFWJSCLROXBBW-FUHHSGJXSA-M 2822 InChI=1S/C38H61NO8/c1-21(41)39-28-30(43)29(42)24(20-40)46-31(28)47-27-12-13-35(6)25(34(27,4)5)11-14-37(8)26(35)10-9-22-23-19-33(2,3)15-17-38(23,32(44)45)18-16-36(22,37)7/h9,23-31,40,42-43H,10-20H2,1-8H3,(H,39,41)(H,44,45)/p-1/t23-,24+,25-,26+,27-,28+,29+,30+,31-,35-,36+,37+,38-/m0/s1 C08922 cpd05819 MNXM42759 Arvensoside A Arvensoside A C48H78O18 942 ModelSEED 0 1 0 null 0 -567.71 13.5176 10:13.99;50:12.63;59:13.6;21:13.28;16:12.2;6:12.96 6:-3.74;9:-3.51;55:-3.51;21:-3.5;59:-3.49;10:-3.49 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O MHCDFIFLMYBWIV-PLLMSDPHSA-N 2856 InChI=1S/C48H78O18/c1-43(2)14-16-48(42(60)66-40-36(58)34(56)31(53)25(20-50)62-40)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-37(59)38(32(54)26(21-51)63-41)65-39-35(57)33(55)30(52)24(19-49)61-39/h8,23-41,49-59H,9-21H2,1-7H3/t23-,24+,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,45-,46+,47+,48-/m0/s1 C08923 cpd05820 MNXM42880 Astragaloside III Astragaloside III C41H68O14 784 ModelSEED 0 1 0 null 0 10000000 10000000 18:14.75;12:14.11;19:13.59;15:12.54;9:13.12;53:14.45 18:-3.51;19:-3.49;12:-3.37;53:-3.03;50:-2.86;55:-2.9 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O)O[C@H]2CC[C@]34[C@H](C2(C)C)[C@@H](O)C[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O FVFSMBDVZVUETN-BQAOMNQWSA-N 2897 InChI=1S/C41H68O14/c1-35(2)24(53-34-30(26(46)21(45)17-51-34)54-33-29(49)28(48)27(47)22(16-42)52-33)9-11-41-18-40(41)13-12-37(5)32(39(7)10-8-25(55-39)36(3,4)50)20(44)15-38(37,6)23(40)14-19(43)31(35)41/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21+,22+,23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34-,37+,38-,39+,40-,41+/m0/s1 C08924 cpd05821 MNXM42887 Astrasieversianin XVI Astrasieversianin XVI C47H78O18 930 ModelSEED 0 1 0 null 0 10000000 10000000 12:14.42;19:13.87;55:12.76;9:13.14;14:12.3;59:13.49 19:-3.47;9:-3.51;58:-3.51;17:-3.51;59:-3.49;12:-3.37 null null null OC[C@H]1O[C@@H](O[C@H]2C[C@H]3[C@]4(C)C[C@@H]([C@@H]([C@@]4(C)CC[C@]43[C@@]3([C@@H]2C(C)(C)[C@H](CC3)O[C@@H]2OC[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)C4)[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O OHYHOQFXLXSVIP-SOMZREBESA-N 2898 InChI=1S/C47H78O18/c1-20-28(51)31(54)33(56)38(60-20)64-35-29(52)22(50)18-59-40(35)63-26-10-12-47-19-46(47)14-13-43(6)36(45(8)11-9-27(65-45)42(4,5)58)21(49)16-44(43,7)25(46)15-23(37(47)41(26,2)3)61-39-34(57)32(55)30(53)24(17-48)62-39/h20-40,48-58H,9-19H2,1-8H3/t20-,21-,22+,23-,24+,25-,26-,27-,28-,29-,30+,31+,32-,33+,34+,35+,36-,37-,38-,39+,40-,43+,44-,45+,46-,47+/m0/s1 C08925 cpd05822 MNXM43050 Avenacin A-1 Avenacin A-1 C55H83NO21 1093 ModelSEED 0 1 0 null 0 10000000 10000000 10:13.93;19:13.17;6:13.53;26:12.78;29:14.68;30:12.31 9:-3.51;29:-3.51;30:-3.49;10:-3.49;71:2.13;19:-3.52 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C[C@H]3O[C@]43[C@@]2(C)C[C@@H]([C@@]2([C@H]4C[C@@](C)(C=O)[C@H](C2)OC(=O)c2ccccc2NC)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O SYXUBXTYGFJFEH-PFTGTSLFSA-N HMDB34548 27408;22677;2935 InChI=1S/C55H83NO21/c1-49(23-59)17-32-51(3,19-36(49)74-45(69)25-10-8-9-11-26(25)56-7)33(61)18-54(6)53(5)15-12-30-50(2,31(53)16-35-55(32,54)77-35)14-13-34(52(30,4)24-60)75-48-44(76-47-43(68)41(66)38(63)28(21-58)72-47)39(64)29(22-70-48)73-46-42(67)40(65)37(62)27(20-57)71-46/h8-11,23,27-44,46-48,56-58,60-68H,12-22,24H2,1-7H3/t27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,46+,47+,48+,49+,50+,51+,52+,53-,54+,55-/m1/s1 C08926 CPD-10678 cpd05823 MNXM43051 Avenacin B-2 Avenacin B-2 C54H80O20 1048 ModelSEED 0 1 0 null 0 10000000 10000000 19:13.17;29:14.44;10:13.89;30:12.78;26:12.31;6:13.51 51:-2.95;9:-3.51;29:-3.51;30:-3.49;10:-3.49;19:-3.52 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@H]3O[C@]43[C@@]2(C)C[C@@H]([C@@]2([C@H]4C[C@@](C)(C=O)[C@H](C2)OC(=O)c2ccccc2)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O RTMPAEPNXWUCGZ-ITFDNFFVSA-N 2936 InChI=1S/C54H80O20/c1-48(2)29-13-16-52(6)30(17-34-54(74-34)31-18-49(3,24-57)35(71-44(66)25-11-9-8-10-12-25)20-51(31,5)32(58)19-53(52,54)7)50(29,4)15-14-33(48)72-47-43(73-46-42(65)40(63)37(60)27(22-56)69-46)38(61)28(23-67-47)70-45-41(64)39(62)36(59)26(21-55)68-45/h8-12,24,26-43,45-47,55-56,58-65H,13-23H2,1-7H3/t26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41-,42-,43-,45+,46+,47+,49+,50+,51+,52-,53+,54-/m1/s1 C08927 CPD-16598 cpd05824 MNXM62615 Mulberrofuran C Mulberrofuran C C34H28O9 580 ModelSEED 0 1 0 null 0 -160.41 4.35025 28:8.65;15:8.11;36:7.25;25:9.53;43:9.08;35:10.27 35:-6.02;28:-6.26;43:-5.56;17:-6.1;15:-6.1;25:-6.07 null null null Oc1ccc(c(c1)O)[C@@H]1CC(=C[C@H]([C@H]1C(=O)c1ccc(cc1O)O)c1c(O)cc(cc1O)c1cc2c(o1)cc(cc2)O)C WTGKDESIYCVAOP-UNTHUGQZSA-N 7018 InChI=1S/C34H28O9/c1-16-8-24(22-6-4-19(35)13-26(22)38)32(34(42)23-7-5-20(36)14-27(23)39)25(9-16)33-28(40)10-18(11-29(33)41)30-12-17-2-3-21(37)15-31(17)43-30/h2-7,9-15,24-25,32,35-41H,8H2,1H3/t24-,25+,32-/m0/s1 C08928 cpd05825 MNXM41581 alpha-Pyrufuran alpha-Pyrufuran C15H14O5 274 ModelSEED 0 1 0 null 0 -86 3.21478 15:7.35 17:-7.66;15:-5.64;6:-3.41;12:-8.62;10:-7.01 null null null COc1c(OC)c2oc3c(c2c(c1O)OC)cccc3 LZNMTWGKSPOPIR-UHFFFAOYSA-N HMDB30635 10328 InChI=1S/C15H14O5/c1-17-12-10-8-6-4-5-7-9(8)20-13(10)15(19-3)14(18-2)11(12)16/h4-7,16H,1-3H3 C08929 cpd05826 MNXM43215 Azukisaponin III Azukisaponin III C42H64O15 808 ModelSEED -2 1 0 null 0 -478.18 13.0726 18:12.53;9:13.11;55:4.64;14:3.34;22:13.62;13:14.29 18:-3.74;13:-3.54;21:-3.51;22:-3.49;57:-2.9;9:-3.52 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)[O-])O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@@](C)(CC2)C(=O)[O-])C)C)C)[C@@H]([C@H]([C@@H]1O)O)O FXYSHYMHTAACSV-FTHMGGAWSA-L HMDB39352 2961 InChI=1S/C42H66O15/c1-37-13-14-38(2,36(52)53)17-21(37)20-7-8-24-39(3)11-10-25(40(4,19-44)23(39)9-12-42(24,6)41(20,5)16-15-37)55-35-32(29(48)28(47)31(56-35)33(50)51)57-34-30(49)27(46)26(45)22(18-43)54-34/h7,21-32,34-35,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53)/p-2/t21-,22+,23+,24+,25-,26+,27-,28-,29-,30+,31-,32+,34-,35+,37+,38+,39-,40+,41+,42+/m0/s1 C08930 cpd05827 MNXM43337 Barringtogenol C Barringtogenol C C30H50O5 490 ModelSEED 0 1 0 null 0 -158.07 12.5962 13:14.33;35:15.39;9:13.45;33:14.85;32:19.49 9:-3.34;32:-0.84;13:-3.3;35:-2.82;33:-3 null null null OC[C@]12[C@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC([C@H]([C@@H]1O)O)(C)C)C AYDKOFQQBHRXEW-AAUPIIFFSA-N HMDB34525 2994 InChI=1S/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/h8,18-24,31-35H,9-16H2,1-7H3/t18-,19-,20+,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1 C08931 cpd05828 MNXM43372 Bayogenin 3-O-cellobioside Bayogenin 3-O-cellobioside C42H67O15 811 ModelSEED -1 1 0 null 0 -474.8 13.0888 20:13.98;6:12.91;17:12.39;10:13.47;50:14.38;52:4.74 6:-3.74;9:-3.51;10:-3.49;50:-3.1;22:-2.9;20:-3.52 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)[O-])C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O GQPGGSOQFNPVJI-XXRVHFCASA-M 2999 InChI=1S/C42H68O15/c1-37(2)11-13-42(36(52)53)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)57-35-31(51)29(49)32(24(18-44)55-35)56-34-30(50)28(48)27(47)23(17-43)54-34/h7,21-35,43-51H,8-19H2,1-6H3,(H,52,53)/p-1/t21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33-,34-,35-,38-,39-,40+,41+,42-/m0/s1 C08932 cpd05829 MNXM45338 Camellidin I Camellidin I C55H85O25 1145 ModelSEED -1 1 0 null 0 -788.04 14.0901 18:12.76;24:3.3;43:13.94;42:13.5;6:13.13;29:12.31 6:-3.74;34:-3.51;9:-3.51;18:-3.53;43:-3.49;42:-3.52 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)C(=O)[O-])O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC(=O)[C@@H]2[C@@]3(OC(=O)C)CC(C)(C)CC2)C)C)[C@@H]([C@H]([C@H]1O)O)O TVDLDADJOJWXBX-USVUDFSPSA-M HMDB34926 3338 InChI=1S/C55H86O25/c1-22(59)80-55-21-50(2,3)14-11-23(55)24(60)17-54(8)30(55)10-9-29-52(6)15-13-31(51(4,5)28(52)12-16-53(29,54)7)75-49-43(78-47-39(68)36(65)33(62)26(19-57)73-47)40(69)41(44(79-49)45(70)71)76-48-42(37(66)34(63)27(20-58)74-48)77-46-38(67)35(64)32(61)25(18-56)72-46/h10,23,25-29,31-44,46-49,56-58,61-69H,9,11-21H2,1-8H3,(H,70,71)/p-1/t23-,25-,26-,27-,28+,29-,31+,32-,33+,34+,35+,36+,37+,38-,39-,40+,41+,42-,43-,44+,46+,47+,48+,49-,52+,53-,54-,55+/m1/s1 C08933 cpd05830 MNXM45339 Camellidin II Camellidin II C53H83O24 1103 ModelSEED -1 1 0 null 0 -750.59 14.0915 12:13.55;39:13.16;21:12.32;15:3.28;30:12.78;35:13.96 39:-3.74;27:-3.51;42:-3.51;35:-3.49;12:-3.55;30:-3.52 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)O)C(=O)[O-])O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC(=O)[C@@H]2[C@@]3(O)CC(C)(C)CC2)C)C)[C@@H]([C@H]([C@H]1O)O)O IILVEMAGCSQHDC-SDYIUMBZSA-M HMDB34925 3339 InChI=1S/C53H84O24/c1-48(2)13-10-21-22(57)16-52(7)28(53(21,69)20-48)9-8-27-50(5)14-12-29(49(3,4)26(50)11-15-51(27,52)6)73-47-42(77-45-37(65)34(62)31(59)24(18-55)71-45)39(38(66)40(75-47)43(67)68)74-46-41(35(63)32(60)25(19-56)72-46)76-44-36(64)33(61)30(58)23(17-54)70-44/h9,21,23-27,29-42,44-47,54-56,58-66,69H,8,10-20H2,1-7H3,(H,67,68)/p-1/t21-,23-,24-,25-,26+,27-,29+,30-,31+,32+,33+,34+,35+,36-,37-,38+,39+,40+,41-,42-,44+,45+,46+,47-,50+,51-,52-,53+/m1/s1 C08934 cpd05831 MNXM46783 Cimicifugoside Cimicifugoside C37H54O11 674 ModelSEED 0 1 0 null 0 10000000 10000000 9:13.75;5:12.71;48:11.33;8:15.02 5:-3.74;8:-3.51;9:-3.37;45:-3.25;48:-4.39;3:-3.79 null null null CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC=C2[C@]2([C@@]1(C)[C@H]1[C@H](C)CC3(O[C@H]1C2)O[CH](C1([CH]3O1)C)O)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O XUJMHSCMPCZWOV-UJAIUVFWSA-N 3700 InChI=1S/C37H54O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h9,17,19-21,23-30,39-42H,8,10-16H2,1-7H3/t17-,19-,20+,21+,23+,24-,25+,26+,27-,28+,29?,30?,32+,33-,34?,35-,36+,37?/m1/s1 C08935 cpd05832 MNXM47536 Colubrin Colubrin C48H76O18 940 ModelSEED 0 1 0 null 0 10000000 10000000 8:14.24;5:12.51;49:14.59;26:13.05;9:13.86;28:13.49 8:-3.51;28:-3.49;19:-3.37;9:-3.37;49:-2.97;29:-2.9 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2OC(=O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]42CO[C@]2(C4)[C@@H]3[C@@](C)(O)C[C@@H](O2)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O ZIUOAVDHMLNSNY-QGEXMSAISA-N 3825 InChI=1S/C48H76O18/c1-22(2)15-24-16-46(8,57)39-25-9-10-30-44(6)13-12-31(43(4,5)29(44)11-14-45(30,7)47(25)20-48(39,66-24)60-21-47)63-41-38(61-23(3)50)36(27(52)19-59-41)64-42-37(34(55)33(54)28(17-49)62-42)65-40-35(56)32(53)26(51)18-58-40/h15,24-42,49,51-57H,9-14,16-21H2,1-8H3/t24-,25+,26+,27-,28+,29-,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40-,41-,42-,44-,45+,46-,47-,48-/m0/s1 C08936 cpd05833 MNXM47537 Colubrinoside Colubrinoside C50H78O19 982 ModelSEED 0 1 0 null 0 10000000 10000000 52:14.42;29:14.84;9:13.92;19:13.48;5:12.96;23:12.43 5:-3.74;8:-3.51;19:-3.37;9:-3.37;52:-2.97;29:-2.9 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2OC(=O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]42CO[C@]2(C4)[C@@H]3[C@@](C)(O)C[C@@H](O2)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1OC(=O)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O XZQXLJBNWHQGAB-OVVKAUKKSA-N 3826 InChI=1S/C50H78O19/c1-23(2)16-26-17-48(9,59)41-27-10-11-32-46(7)14-13-33(45(5,6)31(46)12-15-47(32,8)49(27)21-50(41,69-26)62-22-49)66-44-40(64-25(4)53)37(29(55)20-61-44)67-43-36(58)39(38(63-24(3)52)30(18-51)65-43)68-42-35(57)34(56)28(54)19-60-42/h16,26-44,51,54-59H,10-15,17-22H2,1-9H3/t26-,27+,28+,29-,30+,31-,32+,33-,34-,35+,36+,37-,38+,39+,40+,41-,42-,43-,44-,46-,47+,48-,49-,50-/m0/s1 C08937 cpd05834 MNXM47989 Cyclamin Cyclamin C58H94O27 1222 ModelSEED 0 1 0 null 0 10000000 10000000 28:13.27;49:13.59;6:12.95;9:13.95;16:12.62;36:12.2 16:-3.74;9:-3.51;19:-3.51;41:-3.51;49:-3.5;28:-3.52 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@@](C)(C=O)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O JPEQATLMKATGAQ-JOONIPAFSA-N 3987 InChI=1S/C58H94O27/c1-52(2)29-7-11-55(5)30(8-12-58-31-15-53(3,22-62)13-14-57(31,23-77-58)32(64)16-56(55,58)6)54(29,4)10-9-33(52)82-50-45(84-49-43(74)40(71)36(67)26(18-60)79-49)38(69)28(21-76-50)81-51-46(85-47-41(72)34(65)24(63)20-75-47)44(37(68)27(19-61)80-51)83-48-42(73)39(70)35(66)25(17-59)78-48/h22,24-51,59-61,63-74H,7-21,23H2,1-6H3/t24-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,44+,45-,46-,47+,48+,49+,50+,51+,53+,54+,55-,56+,57-,58+/m1/s1 C08938 cpd05835 MNXM48110 Cyclofoetoside B Cyclofoetoside B C47H80O18 932 ModelSEED 0 1 0 null 0 10000000 10000000 8:14.24;65:13.77;45:13.01;54:13.39;60:12.65;5:12.21 65:-3.47;5:-3.74;8:-3.51;50:-3.51;63:-3.51;54:-3.49 null null null OC[C@@]1(C)[C@H](CC[C@]23[C@H]1CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@@H]([CH]2[C@@H](CC[C@@H](C(O)(C)C)O)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O JDYWIMCSAUNOHC-OOLFRTMQSA-N 4002 InChI=1S/C47H80O18/c1-21(8-11-28(50)42(3,4)59)30-24(63-41-38(58)35(55)33(53)25(64-41)18-61-39-37(57)34(54)31(51)22(2)62-39)16-45(7)27-10-9-26-43(5,20-48)29(65-40-36(56)32(52)23(49)17-60-40)12-13-46(26)19-47(27,46)15-14-44(30,45)6/h21-41,48-59H,8-20H2,1-7H3/t21-,22+,23+,24+,25-,26+,27+,28+,29+,30?,31+,32+,33-,34-,35+,36-,37-,38-,39-,40+,41-,43-,44-,45+,46-,47+/m1/s1 C08939 cpd05836 MNXM49173 Desglucomusennin Desglucomusennin C45H71O16 867 ModelSEED -1 1 0 null 0 -482.39 13.5019 54:4.61;12:14.34;21:13.39;23:12.48;27:13.83;18:12.99 18:-3.51;9:-3.51;26:-3.51;27:-3.37;21:-3.37;12:-3.37 null null null O[C@H]1[C@@H](O)CO[C@H]([C@@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@H]([C@@]1([C@H]2CC(C)(C)CC1)C(=O)[O-])O)C)C TVXISIJXIXGTQS-PNVPXRELSA-M 4446 InChI=1S/C45H72O16/c1-40(2)14-15-45(39(54)55)22(16-40)21-8-9-27-42(5)12-11-29(41(3,4)26(42)10-13-43(27,6)44(21,7)17-28(45)49)59-37-34(31(51)24(47)19-57-37)61-38-35(32(52)25(48)20-58-38)60-36-33(53)30(50)23(46)18-56-36/h8,22-38,46-53H,9-20H2,1-7H3,(H,54,55)/p-1/t22-,23-,24-,25-,26-,27+,28+,29-,30-,31-,32-,33+,34+,35+,36-,37-,38-,42-,43+,44+,45+/m0/s1 C08940 cpd05837 MNXM50350 Dianoside A Dianoside A C42H65O15 809 ModelSEED -1 1 0 null 0 -488.68 13.068 10:13.34;39:12.35;48:13.8;6:12.85;55:4.29;44:14.48 6:-3.74;9:-3.51;44:-3.51;10:-3.49;48:-3.49;57:-2.9 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@]2(C)C(=O)[O-])CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O YYXPXYDYZRXSJH-BEVNDZSHSA-M 4490 InChI=1S/C42H66O15/c1-37(2)13-15-42(36(53)57-34-32(50)30(48)28(46)23(19-44)55-34)16-14-39(4)20(21(42)17-37)7-8-24-38(3)11-10-26(41(6,35(51)52)25(38)9-12-40(24,39)5)56-33-31(49)29(47)27(45)22(18-43)54-33/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52)/p-1/t21-,22+,23+,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34-,38+,39+,40+,41-,42-/m0/s1 C08941 cpd05838 MNXM51792 Echinocystic acid Echinocystic acid C30H47O4 471 ModelSEED -1 1 0 null 0 -121.61 12.6383 11:4.61;9:14.69;34:19.49 34:-0.84;9:-3.02 null null null O[C@@H]1C[C@]2(C)C(=CC[C@H]3[C@@]2(C)CC[C@@H]2[C@]3(C)CC[C@@H](C2(C)C)O)[C@H]2[C@@]1(CCC(C2)(C)C)C(=O)[O-] YKOPWPOFWMYZJZ-PRIAQAIDSA-M 4747 InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/p-1/t19-,20-,21+,22-,23+,27-,28+,29+,30+/m0/s1 C08942 cpd05839 MNXM53395 Flaccidin B Flaccidin B C41H63O12 747 ModelSEED -1 1 0 null 0 -353.95 13.0425 19:13.59;53:14.81;2:14.35;12:13;15:12.46;47:4.74 15:-3.74;18:-3.51;12:-3.69;19:-3.49;53:-2.9 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H](C2=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)[O-])C)C)[C@@H]([C@H]([C@@H]1O)O)O OPTUUKHEYUERDZ-BNYPRUPSSA-M 5069 InChI=1S/C41H64O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)52-34-32(28(44)23(43)20-50-34)53-33-31(47)30(46)29(45)24(19-42)51-33/h8,22-27,29-34,42-43,45-47H,9-20H2,1-7H3,(H,48,49)/p-1/t22-,23+,24+,25-,26+,27-,29+,30-,31+,32+,33-,34-,38-,39+,40+,41-/m0/s1 C08943 cpd05840 MNXM54984 Ginsenoside Re Ginsenoside Re C48H82O18 946 ModelSEED 0 1 0 null 0 -553.81 10.9453 60:14.33;48:13.1;10:13.45;53:13.83;6:12.73;57:12.28 62:-3.47;60:-3.51;9:-3.51;53:-3.49;10:-3.49;48:-3.52 null null null OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O PWAOOJDMFUQOKB-WCZZMFLVSA-N 77148;5359 InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23-,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,45+,46+,47+,48-/m0/s1 C08944 CPD-15442 cpd05841 MNXM105362 Ginsenoside Rf Ginsenoside Rf C42H72O14 800 ModelSEED 0 1 0 null 0 -431.56 10.3102 50:13.07;6:12.51;53:14.08;10:13.56;9:14.43;40:14.74 43:-2.95;9:-3.51;53:-3.49;10:-3.49;40:-2.91;54:-2.9 null null null OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O UZIOUZHBUYLDHW-XUBRWZAZSA-N HMDB34745 67986;5360 InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-37-34(32(50)30(48)25(19-44)55-37)56-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,39+,40+,41+,42-/m0/s1 C08945 CPD-15441 cpd05842 MNXM105363 Sanchinoside C1 Sanchinoside C1 C42H72O14 800 ModelSEED 0 1 0 null 0 -431.56 10.3102 6:12.35;19:14.69;16:12.85;10:13.76;20:13.33;9:14.32 45:-2.95;9:-3.51;19:-3.51;10:-3.49;20:-3.49;56:-2.9 null null null OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O YURJSTAIMNSZAE-HHNZYBFYSA-N 67987;5361 InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,39+,40+,41+,42-/m0/s1 C08946 CPD-15445 cpd05843 MNXM55799 Gymnemic acid I Gymnemic acid I C43H65O14 805 ModelSEED -1 1 0 null 0 -447.6 12.816 21:12.63;10:13.87;23:14.45;9:14.9;6:13.38;11:3.52 6:-3.74;10:-3.54;57:-2.79;21:-3.35;9:-3.52;23:-3 null null null C/C=C(/C(=O)O[C@H]1[C@H](O)[C@]2(COC(=O)C)[C@@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H]([C@@]3(C)CO)O[C@@H]3O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]3O)O)O)[C@@H]2CC1(C)C)C)\C VEFSVJGWJQPWFS-ZXKKMYOJSA-M 5577 InChI=1S/C43H66O14/c1-10-21(2)36(53)57-34-33(50)43(20-54-22(3)45)24(17-38(34,4)5)23-11-12-26-39(6)15-14-28(55-37-31(49)29(47)30(48)32(56-37)35(51)52)40(7,19-44)25(39)13-16-41(26,8)42(23,9)18-27(43)46/h10-11,24-34,37,44,46-50H,12-20H2,1-9H3,(H,51,52)/p-1/b21-10+/t24-,25+,26+,27-,28-,29-,30-,31+,32-,33-,34-,37+,39-,40-,41+,42+,43-/m0/s1 C08947 cpd05844 MNXM44167 beta-Pyrufuran beta-Pyrufuran C15H14O5 274 ModelSEED 0 1 0 null 0 -86 3.21478 17:7.08 6:-3.39;12:-8.35;15:-6.83;17:-5.68;10:-7.65 null null null COc1c(O)c(OC)c(c2c1oc1c2cccc1)OC XLCIGBDZQKRLPH-UHFFFAOYSA-N HMDB30634 10439 InChI=1S/C15H14O5/c1-17-12-10-8-6-4-5-7-9(8)20-13(10)15(19-3)11(16)14(12)18-2/h4-7,16H,1-3H3 C08948 cpd05845 MNXM55803 Gypenoside XXV Gypenoside XXV C47H78O18 930 ModelSEED 0 1 0 null 0 -535.12 10.8094 12:14.41;19:13.48;9:13.13;57:12.75;15:12.3;63:13.86 18:-3.51;9:-3.51;62:-3.51;63:-3.49;19:-3.49;12:-3.37 null null null OC[C@H]1O[C@@H](OC[C@@]([C@H]2CC[C@@]3([C@@H]2CC[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C=O)CC[C@@H](C3(C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)C)(CCC=C(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O KHPWSKNLAFECBO-NSMVKXLTSA-N 5579 InChI=1S/C47H78O18/c1-23(2)8-7-14-47(59,22-61-40-37(57)35(55)33(53)27(18-48)62-40)25-11-15-44(5)24(25)9-10-30-45(44,6)16-12-29-43(3,4)31(13-17-46(29,30)21-50)64-42-39(32(52)26(51)20-60-42)65-41-38(58)36(56)34(54)28(19-49)63-41/h8,21,24-42,48-49,51-59H,7,9-20,22H2,1-6H3/t24-,25+,26+,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37-,38-,39-,40-,41+,42+,44-,45-,46-,47-/m1/s1 C08949 cpd05846 MNXM55804 Gypsogenin Gypsogenin C30H45O4 469 ModelSEED -1 1 0 null 0 -108.52 12.6717 33:4.74;32:14.57 34:-7.16;32:-2.99 null null null O=C[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)[O-])C)C QMHCWDVPABYZMC-MYPRUECHSA-M 5580 InChI=1S/C30H46O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,18,20-23,32H,8-17H2,1-6H3,(H,33,34)/p-1/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 C08950 CPD-9470 cpd05847 MNXM79619 psi-Rhodomyrtoxin psi-Rhodomyrtoxin C24H28O7 428 ModelSEED 0 1 0 null 0 -190.27 3.77623 25:17.45;24:7.37;14:6.55;12:9.72;15:18.06;18:8.68 24:-6.7;14:-6.7;3:-3.15;16:-8.07;18:-7.08;12:-7.08 null null null CC[CH](C(=O)c1c(O)c(C)c(c2c1oc1c2c(O)c(c(c1C(=O)CC(C)C)O)C)O)C VQBYYZVWUPSKDT-UHFFFAOYSA-M 10635 InChI=1S/C24H28O7/c1-7-10(4)18(26)17-22(30)12(6)21(29)16-15-20(28)11(5)19(27)14(13(25)8-9(2)3)23(15)31-24(16)17/h9-10,27-30H,7-8H2,1-6H3/p-1 C08951 cpd05848 MNXM55805 Gypsogenin 3-O-rhamnosylglucuronide Gypsogenin 3-O-rhamnosylglucuronide C42H62O14 790 ModelSEED -2 1 0 null 0 -432.47 13.0638 20:13.42;51:4.76;21:3.4;5:12.92;10:13.9;15:12.41 10:-3.47;15:-3.74;5:-3.74;55:-3.96;8:-3.51;20:-3.55 null null null O=C[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)[O-])C)C)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O OLFGQBKWRYLUAQ-KHXUXTKLSA-L 46707;24465;5581 InChI=1S/C42H64O14/c1-20-26(44)27(45)28(46)34(53-20)55-31-29(47)32(33(49)50)56-35(30(31)48)54-25-11-12-38(4)23(39(25,5)19-43)10-13-41(7)24(38)9-8-21-22-18-37(2,3)14-16-42(22,36(51)52)17-15-40(21,41)6/h8,19-20,22-32,34-35,44-48H,9-18H2,1-7H3,(H,49,50)(H,51,52)/p-2/t20-,22-,23+,24+,25-,26-,27+,28+,29-,30+,31-,32-,34-,35+,38-,39-,40+,41+,42-/m0/s1 C08952 cpd05849 MNXM55958 Cauloside A Cauloside A C35H55O8 603 ModelSEED -1 1 0 null 0 -238.26 12.8129 43:15.32;5:12.69;9:13.72;39:4.74;8:14.74 5:-3.74;3:-3.63;8:-3.51;9:-3.37;43:-2.79;34:-5.55 null null null OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)[O-])C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O QUBNLZCADIYAFW-RITZIESXSA-M 5634 InChI=1S/C35H56O8/c1-30(2)13-15-35(29(40)41)16-14-33(5)20(21(35)17-30)7-8-24-31(3)11-10-25(43-28-27(39)26(38)22(37)18-42-28)32(4,19-36)23(31)9-12-34(24,33)6/h7,21-28,36-39H,8-19H2,1-6H3,(H,40,41)/p-1/t21-,22-,23+,24+,25-,26-,27+,28-,31-,32-,33+,34+,35-/m0/s1 C08953 cpd05850 MNXM105938 alpha-Hederin alpha-Hederin C41H65O12 749 ModelSEED -1 1 0 null 0 -360.51 13.0799 17:14.87;19:13.68;14:13.16;9:12.55;48:4.74;12:14.4 19:-3.47;14:-3.74;9:-3.51;17:-3.51;12:-3.37;53:-2.79 null null null OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)[O-])C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O KEOITPILCOILGM-LLJOFIFVSA-M 69370 InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/p-1/t21-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1 C08954 cpd05851 MNXM44112 beta-Hederin beta-Hederin C41H65O11 733 ModelSEED -1 1 0 null 0 -324.28 13.0797 14:13.16;9:12.55;12:14.49;17:15.11;48:4.74;19:13.7 19:-3.47;14:-3.74;3:-3.62;9:-3.51;17:-3.51;12:-3.37 null null null O[C@H]1CO[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)[O-])C)C IBAJNOZMACNWJD-HVUPOBLPSA-M 10419 InChI=1S/C41H66O11/c1-21-28(43)30(45)31(46)33(50-21)52-32-29(44)24(42)20-49-34(32)51-27-12-13-38(6)25(37(27,4)5)11-14-40(8)26(38)10-9-22-23-19-36(2,3)15-17-41(23,35(47)48)18-16-39(22,40)7/h9,21,23-34,42-46H,10-20H2,1-8H3,(H,47,48)/p-1/t21-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32+,33-,34-,38-,39+,40+,41-/m0/s1 C08955 cpd05852 MNXM55970 Helianthoside A Helianthoside A C53H85O21 1057 ModelSEED -1 1 0 null 0 -644.85 14.1139 16:13.28;62:4.61;5:12.58;32:12.92;29:12.16;19:13.83 32:-3.74;16:-3.74;5:-3.74;8:-3.51;38:-3.51;19:-3.52 null null null O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@H]([C@@]1([C@H]2CC(C)(C)CC1)C(=O)[O-])O)C)C GAMQIEGJRMEAEJ-NIJXBJTFSA-M HMDB40945 5639 InChI=1S/C53H86O21/c1-22-32(56)35(59)38(62)44(69-22)74-42-33(57)23(2)70-46(40(42)64)73-41-27(21-68-43-37(61)34(58)26(54)20-67-43)71-45(39(63)36(41)60)72-31-13-14-50(7)28(49(31,5)6)12-15-51(8)29(50)11-10-24-25-18-48(3,4)16-17-53(25,47(65)66)30(55)19-52(24,51)9/h10,22-23,25-46,54-64H,11-21H2,1-9H3,(H,65,66)/p-1/t22-,23-,25-,26+,27+,28-,29+,30+,31-,32-,33-,34-,35+,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,50-,51+,52+,53+/m0/s1 C08956 cpd05853 MNXM57145 Ilexolide A Ilexolide A C35H53O7 585 ModelSEED -1 1 0 null 0 -188.12 12.7048 10:4.66;39:12.74;41:14.11;42:14.94 39:-3.74;33:-3.71;41:-3.51;35:-5.65;42:-2.9 null null null OC[C@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1(C2=C(C)[C@@H](C)CC1)C(=O)[O-])C)C FHYVXROQJGJCKH-GBYWDZGLSA-M 5865 InChI=1S/C35H54O7/c1-19-10-15-35(30(39)40)17-16-33(6)21(26(35)20(19)2)8-9-24-32(5)13-12-25(31(3,4)23(32)11-14-34(24,33)7)42-29-28(38)27(37)22(18-36)41-29/h8,19,22-25,27-29,36-38H,9-18H2,1-7H3,(H,39,40)/p-1/t19-,22+,23-,24+,25-,27-,28+,29-,32-,33+,34+,35-/m0/s1 C08957 cpd05854 MNXM59875 Lemmatoxin Lemmatoxin C48H77O18 941 ModelSEED -1 1 0 null 0 -557.21 13.5299 15:12.67;10:13.04;27:13.43;61:4.74;6:12.23;31:13.86 6:-3.74;27:-3.74;30:-3.51;9:-3.51;10:-3.49;31:-3.49 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)[O-])C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O TYICKMXQSIBGGU-MFGNEZQYSA-M 6405 InChI=1S/C48H78O18/c1-43(2)14-16-48(42(59)60)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-36(58)38(66-40-35(57)33(55)31(53)25(20-50)62-40)37(26(21-51)63-41)65-39-34(56)32(54)30(52)24(19-49)61-39/h8,23-41,49-58H,9-21H2,1-7H3,(H,59,60)/p-1/t23-,24+,25+,26+,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38+,39-,40-,41-,45-,46+,47+,48-/m0/s1 C08958 cpd05855 MNXM531719 Medicagenic acid 3-O-triglucoside Medicagenic acid 3-O-triglucoside C48H74O21 986 ModelSEED -2 1 0 null 0 -676.5 13.5519 26:12.26;6:12.71;16:13.09;62:4.84;67:4.03;31:13.54 6:-3.74;26:-3.74;16:-3.74;9:-3.51;19:-3.51;31:-3.5 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)C(=O)[O-])CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)[O-])C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O HIZNXZVTIKIPSM-NGVQALMWSA-L 6713 InChI=1S/C48H76O21/c1-43(2)11-13-48(42(62)63)14-12-45(4)20(21(48)15-43)7-8-26-44(3)16-22(51)37(47(6,41(60)61)27(44)9-10-46(26,45)5)69-40-35(59)36(30(54)24(18-50)66-40)68-39-34(58)32(56)29(53)25(67-39)19-64-38-33(57)31(55)28(52)23(17-49)65-38/h7,21-40,49-59H,8-19H2,1-6H3,(H,60,61)(H,62,63)/p-2/t21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38+,39-,40-,44+,45+,46+,47-,48-/m0/s1 C08959 cpd05856 MNXM62671 Musennin Musennin C51H81O21 1029 ModelSEED -1 1 0 null 0 -640.87 14.0632 18:13.42;23:12.33;28:13.73;9:13.11;33:12.77;65:4.61 33:-3.74;18:-3.51;36:-3.51;9:-3.51;37:-3.49;28:-3.37 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O)O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)[O-])O)C)C)[C@@H]([C@H]([C@@H]1O)O)O ZMEIKTTXONUYNX-SWMOGPPLSA-M 7036 InChI=1S/C51H82O21/c1-46(2)14-15-51(45(63)64)23(16-46)22-8-9-29-48(5)12-11-31(47(3,4)28(48)10-13-49(29,6)50(22,7)17-30(51)56)69-43-39(32(57)24(53)19-66-43)72-44-40(33(58)25(54)20-67-44)71-41-37(62)38(26(55)21-65-41)70-42-36(61)35(60)34(59)27(18-52)68-42/h8,23-44,52-62H,9-21H2,1-7H3,(H,63,64)/p-1/t23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34+,35-,36+,37+,38-,39+,40+,41-,42-,43-,44-,48-,49+,50+,51+/m0/s1 C08960 cpd05857 MNXM64993 Notoginsenoside R1 Notoginsenoside R1 C47H80O18 932 ModelSEED 0 1 0 null 0 -551.82 10.8934 61:14.36;55:13.89;10:13.5;50:13.13;6:12.75;65:12.3 61:-3.51;9:-3.51;10:-3.49;55:-3.49;62:-3.37;50:-3.52 null null null OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O LLPWNQMSUYAGQI-OOSPGMBYSA-N HMDB35363 77149;7643 InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-41-37(59)34(56)32(54)26(18-48)62-41)22-11-15-45(6)30(22)23(50)16-28-44(5)14-12-29(52)43(3,4)39(44)25(17-46(28,45)7)61-42-38(35(57)33(55)27(19-49)63-42)64-40-36(58)31(53)24(51)20-60-40/h10,22-42,48-59H,9,11-20H2,1-8H3/t22-,23+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,44+,45+,46+,47-/m0/s1 C08961 CPD-15443 cpd05858 MNXM65455 Olaxoside Olaxoside C48H75O18 939 ModelSEED -1 1 0 null 0 -574.7 13.4988 59:13.53;11:3.55;17:12.68;20:14.01;6:13.06;50:12.23 6:-3.74;17:-3.74;55:-3.51;20:-3.51;59:-3.49;9:-3.52 null null null OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]4O)O)O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O FWGUQBCYEUGRPQ-IRWWUQPRSA-M 7736 InChI=1S/C48H76O18/c1-21-28(50)30(52)33(55)39(61-21)64-36-32(54)35(57)41(65-37(36)38(58)59)63-27-12-13-45(6)25(44(27,4)5)11-14-47(8)26(45)10-9-22-23-19-43(2,3)15-17-48(23,18-16-46(22,47)7)42(60)66-40-34(56)31(53)29(51)24(20-49)62-40/h9,21,23-37,39-41,49-57H,10-20H2,1-8H3,(H,58,59)/p-1/t21-,23-,24+,25-,26+,27-,28-,29+,30+,31-,32+,33+,34+,35+,36-,37-,39-,40-,41+,45-,46+,47+,48-/m0/s1 C08962 cpd05859 MNXM65464 Oleanoglycotoxin-A Oleanoglycotoxin-A C48H77O18 941 ModelSEED -1 1 0 null 0 -557.21 13.5299 10:13.93;32:13.17;6:13.53;19:12.78;61:4.74;28:12.31 6:-3.74;9:-3.51;31:-3.51;32:-3.49;10:-3.49;19:-3.52 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)[O-])C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O IPJFUYXEIWFMMG-ZFZFIKJNSA-M 7739 InChI=1S/C48H78O18/c1-43(2)14-16-48(42(59)60)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-38(66-40-35(57)33(55)31(53)25(20-50)62-40)36(58)37(26(21-51)63-41)65-39-34(56)32(54)30(52)24(19-49)61-39/h8,23-41,49-58H,9-21H2,1-7H3,(H,59,60)/p-1/t23-,24+,25+,26+,27-,28+,29-,30+,31+,32-,33-,34+,35+,36-,37+,38+,39-,40-,41-,45-,46+,47+,48-/m0/s1 C08963 cpd05860 MNXM8959 Oleanoic acid 3-O-glucuronide Oleanoic acid 3-O-glucuronide C36H54O9 630 ModelSEED -2 1 0 null 0 -283.47 12.7858 9:14.96;41:4.77;11:3.56;6:12.67;10:13.62 6:-3.74;10:-3.54;45:-3.81;2:-5.83;9:-3.52 null null null O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)[O-])O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)[O-])C)C IUCHKMAZAWJNBJ-RCYXVVTDSA-L 37658;25662;7740 InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/p-2/t20-,21-,22+,23-,24-,25-,26+,27-,29+,33-,34+,35+,36-/m0/s1 C08964 CPD-9460 cpd05861 MNXM73453 Pfaffic acid Pfaffic acid C29H43O3 439 ModelSEED -1 1 0 null 0 10000000 10000000 11:4.63;32:19.49 32:-0.84 null null null O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@@H]1[C@@]3([C@@H]2C[C@@]1(C)CC3)C(=O)[O-])C)C AXDBORJNOUXIBC-FZVIGMKHSA-M 8036 InChI=1S/C29H44O3/c1-24(2)19-9-12-27(5)20(26(19,4)11-10-22(24)30)8-7-17-18-15-25(3)13-14-29(18,23(31)32)21(25)16-28(17,27)6/h7,18-22,30H,8-16H2,1-6H3,(H,31,32)/p-1/t18-,19-,20+,21-,22-,25+,26-,27+,28+,29+/m0/s1 C08965 cpd05862 MNXM73454 Pfaffoside A Pfaffoside A C40H58O13 746 ModelSEED -2 1 0 null 0 10000000 10000000 32:4.66;5:13.17;20:3.44;9:14.44;17:13.76;19:12.56 5:-3.74;19:-3.54;8:-3.51;3:-3.91;9:-3.37;17:-3.52 null null null O[C@@H]1[C@@H](O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@@H](O[C@@H]([C@H]1O)C(=O)[O-])O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@@H]1[C@@]3([C@@H]2C[C@@]1(C)CC3)C(=O)[O-])C)C BXKCSGRUPJSGIF-NLBSSAROSA-L 8037 InChI=1S/C40H60O13/c1-35(2)21-9-12-38(5)22(8-7-18-19-15-36(3)13-14-40(19,34(48)49)23(36)16-39(18,38)6)37(21,4)11-10-24(35)51-33-30(27(44)26(43)29(52-33)31(46)47)53-32-28(45)25(42)20(41)17-50-32/h7,19-30,32-33,41-45H,8-17H2,1-6H3,(H,46,47)(H,48,49)/p-2/t19-,20+,21-,22+,23-,24-,25-,26-,27-,28+,29-,30+,32-,33+,36+,37-,38+,39+,40+/m0/s1 C08966 cpd05863 MNXM74852 Phaseoloside D Phaseoloside D C65H103O31 1379 ModelSEED -1 1 0 null 0 -947.64 15.5669 62:3.35;27:12.57;56:12.17;46:13.15;61:13.46;6:12.87 27:-3.74;6:-3.74;46:-3.74;61:-3.55;49:-3.52;20:-3.52 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O)C(=O)[O-])O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C=C[C@@]2([C@H]3CC(C)(C)CC2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O)O)O CVMFAOXHGIFMQV-BVXNWBLKSA-M HMDB39410 8046 InChI=1S/C65H104O31/c1-25-35(70)39(74)43(78)54(87-25)86-23-31-38(73)41(76)52(96-55-44(79)40(75)37(72)29(20-66)88-55)59(90-31)92-48-30(21-67)89-56(45(80)42(48)77)95-51-36(71)28(69)22-85-58(51)93-49-46(81)50(53(83)84)94-57(47(49)82)91-34-12-13-62(5)32(63(34,6)24-68)11-14-65(8)33(62)10-9-26-27-19-60(2,3)15-16-61(27,4)17-18-64(26,65)7/h9,17-18,25,27-52,54-59,66-82H,10-16,19-24H2,1-8H3,(H,83,84)/p-1/t25-,27-,28-,29+,30+,31+,32+,33+,34-,35-,36-,37-,38+,39+,40-,41-,42+,43+,44+,45+,46-,47+,48-,49-,50-,51+,52+,54+,55-,56-,57+,58-,59-,61+,62-,63+,64+,65+/m0/s1 C08967 cpd05864 MNXM680586 Phytolaccoside B Phytolaccoside B C36H55O11 663 ModelSEED -1 1 0 null 0 -353.4 12.7955 8:14.84;47:15.36;5:12.68;33:4.52;9:13.63;40:14.27 5:-3.74;8:-3.51;9:-3.37;47:-2.79;3:-3.67;40:-3.1 null null null COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@H](O)[C@@H]([C@@]1(C)CO)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C(=O)[O-] SFZVDNKTWPZIJG-ACNZYQHGSA-M 8194 InChI=1S/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)/p-1/t20-,21-,22+,23+,24+,25-,26+,27-,28-,31-,32-,33-,34+,35+,36-/m0/s1 C08968 cpd05865 MNXM77018 Pittoside A Pittoside A C41H68O13 768 ModelSEED 0 1 0 null 0 -400.58 13.1036 44:14.16;9:13.77;8:14.54;14:12.38;17:13.38;5:12.89 8:-3.51;9:-3.37;44:-3.32;50:-3.29;31:-2.97;17:-3.52 null null null OC[C@]12C[C@H](O)[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)[C@@H]2CC([C@H]([C@@H]1O)O)(C)C)C XDUHPWUVLBIBFS-GLVVCSOHSA-N 8254 InChI=1S/C41H68O13/c1-19-31(54-34-29(47)27(45)22(43)17-51-34)28(46)30(48)35(52-19)53-26-12-13-38(6)23(37(26,4)5)11-14-39(7)24(38)10-9-20-21-15-36(2,3)32(49)33(50)41(21,18-42)16-25(44)40(20,39)8/h9,19,21-35,42-50H,10-18H2,1-8H3/t19-,21-,22-,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33-,34-,35-,38-,39+,40-,41-/m0/s1 C08969 cpd05866 MNXM78063 Primulasaponin Primulasaponin C54H90O22 1090 ModelSEED 0 1 0 null 0 -676.08 14.1824 30:13.31;7:12.63;18:12.97;41:14.06;38:12.2;22:13.66 7:-3.74;21:-3.51;10:-3.51;41:-3.51;22:-3.49;30:-3.52 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O)C(=O)[O-])O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O DQUUSJCGJNQFPG-CBMAJASRSA-M 8414 InChI=1S/C54H88O23/c1-22-30(58)33(61)36(64)44(70-22)76-41-35(63)32(60)24(20-56)72-46(41)74-39-38(66)40(43(67)68)75-47(42(39)77-45-37(65)34(62)31(59)23(19-55)71-45)73-29-11-12-50(6)25(49(29,4)5)9-13-51(7)26(50)10-14-54-27-17-48(2,3)15-16-53(27,21-69-54)28(57)18-52(51,54)8/h22-42,44-47,55-66H,9-21H2,1-8H3,(H,67,68)/p-1/t22-,23+,24+,25-,26+,27+,28+,29-,30-,31+,32-,33+,34-,35-,36+,37+,38-,39-,40-,41+,42+,44-,45-,46-,47+,50-,51+,52-,53+,54-/m0/s1 C08970 cpd05867 MNXM78201 Propapyriogenin A2 Propapyriogenin A2 C30H43O5 483 ModelSEED -1 1 0 null 0 -148.33 12.6033 22:19.81;30:4.48;18:19.93 34:-7.18;18:-0.64;35:-7.78 null null null O[C@@H]1C=C2[C@@H]3CC(C)(C)C(=O)C[C@@]3(CC[C@]2([C@]2([C@H]1[C@@]1(C)CCC(=O)C([C@@H]1CC2)(C)C)C)C)C(=O)[O-] LJMPUEBWSQXCRU-LJHQDYJOSA-M 8484 InChI=1S/C30H44O5/c1-25(2)15-18-17-14-19(31)23-27(5)10-9-21(32)26(3,4)20(27)8-11-29(23,7)28(17,6)12-13-30(18,24(34)35)16-22(25)33/h14,18-20,23,31H,8-13,15-16H2,1-7H3,(H,34,35)/p-1/t18-,19+,20-,23+,27-,28+,29+,30+/m0/s1 C08971 cpd05868 MNXM95686 Quillaic acid Quillaic acid C30H45O5 485 ModelSEED -1 1 0 null 0 -148.36 12.6333 33:4.61;9:14.93;32:14.32 9:-3.02;35:-7.16;32:-2.99 null null null O=C[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@@H](O)[C@@]1([C@H]2CC(CC1)(C)C)C(=O)[O-])C)C MQUFAARYGOUYEV-UAWZMHPWSA-M 8710 InChI=1S/C30H46O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35)/p-1/t19-,20+,21+,22-,23+,26-,27-,28+,29+,30+/m0/s1 C08972 cpd05869 MNXM81129 Rotundioside B Rotundioside B C54H87O26S 1183 ModelSEED -1 1 0 null 0 -840.69 14.1134 40:12.67;32:13.43;7:13.03;10:13.88;18:12.23;78:-1.25 40:-3.74;7:-3.74;21:-3.51;43:-3.51;10:-3.51;32:-3.52 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H](C5(C)C)OS(=O)(=O)[O-])[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O ZUXZMGHPLSOYHC-JYJHDFCMSA-M 8901 InChI=1S/C54H88O26S/c1-49(2)14-16-54(17-15-52(6)23(24(54)18-49)8-9-30-51(5)12-11-31(80-81(69,70)71)50(3,4)29(51)10-13-53(30,52)7)48(68)79-46-42(67)38(63)35(60)28(77-46)22-73-47-43(39(64)33(58)26(20-56)75-47)78-45-41(66)37(62)34(59)27(76-45)21-72-44-40(65)36(61)32(57)25(19-55)74-44/h8,24-47,55-67H,9-22H2,1-7H3,(H,69,70,71)/p-1/t24-,25+,26+,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43+,44+,45-,46-,47+,51-,52+,53+,54-/m0/s1 C08973 cpd05870 MNXM81389 Sainfuran Sainfuran C16H14O5 286 ModelSEED 0 1 0 null 0 -82.15 2.51981 12:9.23;17:8.09 20:-6.34;12:-5.16;3:-3.02;11:-7.32;17:-6.21 null null null COc1ccc(c(c1)O)c1cc2c(o1)cc(c(c2)O)OC BVSPXSLCUKWRNP-UHFFFAOYSA-N 8998 InChI=1S/C16H14O5/c1-19-10-3-4-11(12(17)7-10)15-6-9-5-13(18)16(20-2)8-14(9)21-15/h3-8,17-18H,1-2H3 C08974 cpd05871 MNXM81384 Saikosaponin A Saikosaponin A C42H68O13 780 ModelSEED 0 1 0 null 0 10000000 10000000 40:14.7;5:12.39;11:13.35;20:13.78;16:12.89;19:14.32 19:-3.51;20:-3.49;55:-2.79;11:-3.48;40:-2.98;21:-2.9 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)C[C@@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O KYWSCMDFVARMPN-MSSMMRRTSA-N 8996 InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1 C08975 cpd05872 MNXM81385 Saikosaponin BK1 Saikosaponin BK1 C48H78O17 926 ModelSEED 0 1 0 null 0 -503.04 13.516 21:14.24;32:13.77;11:13.39;7:13;18:12.21;27:12.64 32:-3.47;7:-3.74;30:-3.51;10:-3.51;11:-3.49;21:-3.52 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4C=CC4=C5CC(C)(C)CC[C@@]5([C@@H](C[C@@]34C)O)CO)C)C)[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O PYJMYPPFWASOJX-YSNVVKQWSA-N 8997 InChI=1S/C48H78O17/c1-22-31(52)33(54)37(58)41(61-22)65-39-26(20-60-40-36(57)34(55)32(53)25(19-49)62-40)63-42(38(59)35(39)56)64-30-12-13-45(6)27(44(30,4)5)11-14-46(7)28(45)10-9-23-24-17-43(2,3)15-16-48(24,21-50)29(51)18-47(23,46)8/h9-10,22,25-42,49-59H,11-21H2,1-8H3/t22-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40+,41-,42-,45-,46+,47+,48+/m0/s1 C08976 cpd05873 MNXM81508 Saponoside D Saponoside D C87H137O49 1965 ModelSEED -1 1 0 null 0 -1523.69 19.4361 87:12.63;49:3.33;43:12.85;6:13.08;34:12.38;128:12.01 128:-3.74;6:-3.74;34:-3.74;43:-3.74;114:-3.74;55:-3.74 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)C(=O)[O-])O[C@H]2CC[C@]3([C@H]([C@@]2(C)C=O)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O WIJVRDXENCOVLH-ALYUEFILSA-M 9027 InChI=1S/C87H138O49/c1-28-42(94)49(101)55(107)73(120-28)134-68-65(130-79-66(132-75-57(109)51(103)46(98)36(22-89)124-75)48(100)38(26-119-79)126-71-53(105)43(95)33(92)24-117-71)61(113)78(135-69(68)70(114)115)127-41-13-14-83(6)39(84(41,7)27-91)12-15-86(9)40(83)11-10-31-32-20-82(4,5)16-18-87(32,19-17-85(31,86)8)81(116)136-77-60(112)64(63(30(3)121-77)129-72-54(106)44(96)34(93)25-118-72)131-80-67(133-76-58(110)52(104)47(99)37(23-90)125-76)59(111)62(29(2)122-80)128-74-56(108)50(102)45(97)35(21-88)123-74/h10,27-30,32-69,71-80,88-90,92-113H,11-26H2,1-9H3,(H,114,115)/p-1/t28-,29-,30+,32-,33-,34+,35+,36+,37+,38+,39+,40+,41-,42-,43-,44-,45-,46-,47+,48-,49+,50-,51-,52-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,63-,64+,65+,66+,67+,68-,69-,71-,72-,73-,74-,75-,76-,77-,78+,79-,80-,83-,84+,85+,86+,87-/m0/s1 C08977 cpd05874 MNXM108784 Senegin II Senegin II C70H103O32 1455 ModelSEED -1 1 0 null 0 -962.14 14.9925 68:4.17;86:13.55;77:13.19;93:12.88;26:12.57;16:12.16 93:-3.74;16:-3.74;26:-3.74;96:-3.51;77:-3.53;86:-3.52 null null null OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)OC(=O)/C=C/c2ccc(c(c2)OC)OC)C)OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)C[C@@H]([C@@H]([C@@]4(C)C(=O)[O-])O[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)O)[C@@H]3CC(CC2)(C)C)CO)[C@@H]([C@H]([C@H]1O)O)O MNXFXXWQAAMVMW-JEIATDTDSA-M 9110;66468 InChI=1S/C70H104O32/c1-29-54(99-58-49(82)45(78)39(27-92-58)97-60-50(83)46(79)43(76)37(25-71)95-60)48(81)52(85)59(93-29)100-56-53(86)55(98-42(75)15-11-31-10-13-35(90-8)36(22-31)91-9)30(2)94-62(56)102-64(89)69-19-18-65(3,4)23-33(69)32-12-14-40-66(5)24-34(74)57(101-61-51(84)47(80)44(77)38(26-72)96-61)68(7,63(87)88)41(66)16-17-67(40,6)70(32,28-73)21-20-69/h10-13,15,22,29-30,33-34,37-41,43-62,71-74,76-86H,14,16-21,23-28H2,1-9H3,(H,87,88)/p-1/b15-11+/t29-,30+,33-,34-,37+,38+,39+,40+,41+,43-,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,66+,67+,68-,69-,70-/m0/s1 C08978 cpd05875 MNXM87510 Toxol Toxol C13H14O3 218 ModelSEED 0 1 0 null 0 -47.82 1.77748 8:13.21;15:16.25 16:-7.61;8:-3.58;5:-6.66 null null null CC(=C)[C@@H]1Oc2c([C@H]1O)cc(cc2)C(=O)C KWZYQHQNOWRQRG-OLZOCXBDSA-N 9645 InChI=1S/C13H14O3/c1-7(2)13-12(15)10-6-9(8(3)14)4-5-11(10)16-13/h4-6,12-13,15H,1H2,2-3H3/t12-,13+/m1/s1 C08979 cpd05876 MNXM1856 Soyasapogenol B Soyasapogenol B C30H50O3 458 ModelSEED 0 1 0 null 0 -78.39 12.6413 32:14.47;33:15.23 32:-2.97;33:-2.79;29:-0.4 null null null OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C[C@H]1O)(C)C)C)C)C YOQAQNKGFOLRGT-UXXABWCISA-N HMDB34648 9209 InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24+,26+,27-,28+,29+,30+/m0/s1 C08980 CPD-7610 cpd05877 MNXM87511 Toxyl angelate Toxyl angelate C18H20O4 300 ModelSEED 0 1 0 null 0 -61.97 2.03993 18:16.21 19:-7.69;17:-7.02;7:-6.45 null null null C/C=C(\C(=O)O[C@H]1[C@@H](Oc2c1cc(cc2)C(=O)C)C(=C)C)/C LQUPQVIPBLTZNW-WGTSBNPKSA-N 9646 InChI=1S/C18H20O4/c1-6-11(4)18(20)22-17-14-9-13(12(5)19)7-8-15(14)21-16(17)10(2)3/h6-9,16-17H,2H2,1,3-5H3/b11-6-/t16-,17+/m0/s1 C08981 cpd05878 MNXM82518 Soyasaponin A1 Soyasaponin A1 C59H95O29 1267 ModelSEED -1 1 0 null 0 -915.63 14.9232 47:12.97;40:13.28;33:3.32;28:13.64;15:12.24;6:12.65 6:-3.74;47:-3.74;32:-3.54;50:-3.51;28:-3.52;40:-3.52 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)[O-])O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)[C@H]([C@H]2O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O XFXHYKZIZSNVSQ-TZRAUYBZSA-M HMDB38606 9210 InChI=1S/C59H96O29/c1-54(2)16-23-22-8-9-29-56(4)12-11-30(83-53-45(38(72)37(71)43(85-53)48(77)78)87-52-44(36(70)33(67)27(19-62)82-52)86-51-40(74)35(69)32(66)26(18-61)81-51)57(5,21-63)28(56)10-13-59(29,7)58(22,6)15-14-55(23,3)47(46(54)76)88-49-41(75)42(24(64)20-79-49)84-50-39(73)34(68)31(65)25(17-60)80-50/h8,23-47,49-53,60-76H,9-21H2,1-7H3,(H,77,78)/p-1/t23-,24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41+,42-,43-,44+,45+,46-,47+,49-,50-,51-,52-,53+,55+,56-,57+,58+,59+/m0/s1 C08982 cpd05879 MNXM3714 Soyasaponin I Soyasaponin I C48H77O18 941 ModelSEED -1 1 0 null 0 -560.82 13.5491 9:12.91;32:13.69;13:14.19;14:3.32;27:12.43;21:13.29 32:-3.47;13:-3.54;30:-3.51;25:-3.49;21:-3.52;9:-3.52 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)[O-])O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O PTDAHAWQAGSZDD-IOVCITQVSA-M HMDB34649 62916;9211 InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/p-1/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1 C08983 CPD-13255 cpd05880 MNXM682807 Spinasaponin A Spinasaponin A C42H64O14 792 ModelSEED -2 1 0 null 0 -441.95 13.0698 6:12.91;51:4.77;15:12.4;20:13.39;21:3.42;10:13.86 6:-3.74;15:-3.74;9:-3.51;10:-3.49;56:-2.9;20:-3.55 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O)C(=O)[O-])O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)[O-])C)C)[C@@H]([C@H]([C@@H]1O)O)O BQPYEFAVIPEQIK-CGCSGISQSA-L HMDB34533 9228 InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-30(48)31(29(47)32(56-35)33(49)50)55-34-28(46)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/p-2/t21-,22+,23-,24+,25-,26+,27-,28+,29-,30+,31-,32-,34-,35+,39-,40+,41+,42-/m0/s1 C08984 cpd05881 MNXM86849 Thalicoside A Thalicoside A C42H70O14 798 ModelSEED 0 1 0 null 0 10000000 10000000 6:12.35;51:14.36;53:13.77;47:12.85;9:14.73;10:13.33 9:-3.51;51:-3.51;53:-3.49;10:-3.49;11:-2.9;54:-2.9 null null null OC[C@H]1O[C@@H](OC[C@]2(C)[C@H](CC[C@]34[C@H]2CC[C@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@H]([C@H](CC=C(C)C)O)C)O)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O DWONHNNHWHSAHV-JJMLNUPDSA-N 9510 InChI=1S/C42H70O14/c1-20(2)7-8-22(45)21(3)29-23(46)15-40(6)27-10-9-26-38(4,19-53-36-34(51)32(49)30(47)24(16-43)54-36)28(56-37-35(52)33(50)31(48)25(17-44)55-37)11-12-41(26)18-42(27,41)14-13-39(29,40)5/h7,21-37,43-52H,8-19H2,1-6H3/t21-,22+,23+,24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38+,39-,40+,41-,42+/m1/s1 C08985 cpd05882 MNXM86866 Theasaponin Theasaponin C59H91O27 1231 ModelSEED -1 1 0 null 0 -846.6 14.2076 27:13.16;37:12.32;15:3.3;40:13.85;24:12.78;12:13.49 37:-3.74;27:-3.51;40:-3.51;30:-3.51;34:-3.49;12:-3.55 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)[C@@H](O[C@@H]([C@H]2O)C(=O)[O-])O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C)OC(=O)/C(=C\C)/C)CO)O)C)C)[C@@H]([C@H]([C@H]1O)O)O BWPGKXYWPBQBPV-MWQJAWBESA-M 9517 InChI=1S/C59H92O27/c1-10-24(2)49(76)86-46-47(79-25(3)63)59(23-62)27(17-54(46,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)66)81-53-45(85-52-44(36(68)29(65)21-78-52)84-50-39(71)35(67)28(64)20-77-50)42(41(73)43(83-53)48(74)75)82-51-40(72)38(70)37(69)30(19-60)80-51/h10-11,27-47,50-53,60-62,64-73H,12-23H2,1-9H3,(H,74,75)/p-1/b24-10-/t27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,50-,51-,52-,53+,55-,56-,57+,58+,59-/m0/s1 C08986 cpd05883 MNXM88257 Tubeimoside I Tubeimoside I C63H98O29 1318 ModelSEED 0 1 0 null 0 -912.24 14.7747 1:13.23;39:13.56;49:12.92;24:12.2;55:13.96;14:12.61 14:-3.74;1:-3.51;17:-3.51;45:-3.49;39:-3.52;55:-3.52 null null null OC[C@H]1O[C@H]2O[C@H]3[C@@H](O)C[C@]4([C@H]([C@]3(C)CO)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@H]([C@H](OC(=O)C[C@@](CC(=O)O[C@H]4CO[C@@H](O[C@@H]2[C@H]([C@@H]1O)O)[C@H](O)[C@H]4O)(C)O)[C@@H](O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)[C@H]3O)C)O)O)C)C MCPFEAJYKIXPQF-DXZAWUHFSA-N 9771 InChI=1S/C63H98O29/c1-26-46-47(88-51-43(76)38(71)30(67)22-81-51)45(78)53(84-26)90-48-39(72)31(68)23-82-54(48)92-56(79)63-15-13-57(2,3)17-28(63)27-9-10-35-59(5)18-29(66)50(60(6,25-65)34(59)11-12-62(35,8)61(27,7)14-16-63)91-55-49(42(75)40(73)32(21-64)86-55)89-52-44(77)41(74)33(24-83-52)85-36(69)19-58(4,80)20-37(70)87-46/h9,26,28-35,38-55,64-68,71-78,80H,10-25H2,1-8H3/t26-,28-,29-,30+,31-,32+,33-,34+,35+,38-,39-,40+,41-,42-,43+,44+,45+,46-,47-,48+,49+,50-,51-,52-,53-,54-,55-,58-,59-,60-,61+,62+,63-/m0/s1 C08987 cpd05884 MNXM88617 Ursolic acid Ursolic acid C30H47O3 455 ModelSEED -1 1 0 null 0 -82.44 12.6247 11:4.74;33:19.49 33:-0.84 null null null C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)[O-] WCGUUGGRBIKTOS-GPOJBZKASA-M HMDB02395 9908 InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/p-1/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 C08988 CPD-14496 cpd05885 MNXM88930 Virgaureasaponin I Virgaureasaponin I C59H96O27 1236 ModelSEED 0 1 0 null 0 -853.67 14.8706 34:12.54;15:13.15;76:12.85;18:13.9;9:13.49;25:12.14 34:-3.74;76:-3.74;37:-3.51;79:-3.51;18:-3.52;9:-3.52 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H](C2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O CIWGZAMPYZZVBR-LBZBBBEFSA-N 9996 InChI=1S/C59H96O27/c1-22-33(65)36(68)40(72)49(78-22)83-45-28(63)20-77-48(43(45)75)82-44-24(3)80-50(42(74)39(44)71)84-46-38(70)34(66)23(2)79-52(46)86-53(76)59-15-14-54(4,5)16-26(59)25-10-11-31-55(6)17-27(62)47(85-51-41(73)37(69)35(67)29(19-60)81-51)56(7,21-61)30(55)12-13-57(31,8)58(25,9)18-32(59)64/h10,22-24,26-52,60-75H,11-21H2,1-9H3/t22-,23+,24-,26-,27-,28+,29+,30+,31+,32+,33-,34-,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45-,46+,47-,48-,49-,50-,51-,52-,55-,56-,57+,58+,59?/m0/s1 C08989 cpd05886 MNXM89261 Yiamoloside B Yiamoloside B C43H67O15 823 ModelSEED -1 1 0 null 0 -474.03 13.0839 23:12.39;26:14.08;15:14.53;16:13.5;12:12.92;44:4.52 12:-3.74;15:-3.51;16:-3.49;28:-2.9;17:-2.9;26:-3.52 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@](C)(CC2)C(=O)OC)C(=O)[O-])C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O IDTIOCYBMWJUGJ-JEEHKKCPSA-M 10092 InChI=1S/C43H68O15/c1-38(2)25-10-13-42(6)26(9-8-21-22-18-39(3,37(53)54-7)14-16-43(22,36(51)52)17-15-41(21,42)5)40(25,4)12-11-27(38)57-34-32(50)30(48)33(24(20-45)56-34)58-35-31(49)29(47)28(46)23(19-44)55-35/h8,22-35,44-50H,9-20H2,1-7H3,(H,51,52)/p-1/t22-,23+,24+,25-,26+,27-,28-,29-,30+,31+,32+,33-,34-,35-,39-,40-,41+,42+,43-/m0/s1 C08990 cpd05887 MNXM89420 Ziziphin Ziziphin C51H80O18 980 ModelSEED 0 1 0 null 0 10000000 10000000 8:15.03;64:13.32;10:13.74;5:12.86;15:12.36;18:14.29 10:-3.47;15:-3.74;8:-3.51;18:-3.51;31:-3.58;64:-3.48 null null null CC(=C[C@@H]1O[C@@]23OC[C@@]4(C2)[C@@H]([C@H]3[C@@](C1)(C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)O)CC[C@H]1[C@@]4(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)C SPFBVQWRJFUDBB-FYBFSNJASA-N HMDB35750 10120 InChI=1S/C51H80O18/c1-23(2)18-28-19-49(11,69-45-41(65-27(6)53)40(64-26(5)52)35(55)25(4)63-45)42-29-12-13-32-47(9)16-15-33(46(7,8)31(47)14-17-48(32,10)50(29)21-51(42,68-28)61-22-50)67-43-38(58)36(56)30(20-60-43)66-44-39(59)37(57)34(54)24(3)62-44/h18,24-25,28-45,54-59H,12-17,19-22H2,1-11H3/t24-,25-,28-,29+,30-,31-,32+,33-,34-,35-,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,47-,48+,49-,50-,51-/m0/s1 C08991 cpd05888 MNXM87671 Tremetone Tremetone C13H14O2 202 ModelSEED 0 1 0 null 0 -7.98 1.7506 14:16.27 15:-7.58;5:-6.53 null null null CC(=C)[C@H]1Cc2c(O1)ccc(c2)C(=O)C UVYUUQGGBNKRFU-CYBMUJFWSA-N 9656 InChI=1S/C13H14O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-6,13H,1,7H2,2-3H3/t13-/m1/s1 C08992 cpd05889 MNXM88858 Vignafuran Vignafuran C16H14O4 270 ModelSEED 0 1 0 null 0 -42.67 2.37526 16:8.72 19:-7.18;16:-6.05;5:-3.14;8:-6.56 null null null COc1cc(O)ccc1c1cc2c(o1)cc(cc2)OC YCDZKMJZSGRQML-UHFFFAOYSA-N HMDB33940 9980 InChI=1S/C16H14O4/c1-18-12-5-3-10-7-16(20-14(10)9-12)13-6-4-11(17)8-15(13)19-2/h3-9,17H,1-2H3 C08993 cpd05890 MNXM15835 Aloesin Aloesin C19H22O9 394 ModelSEED 0 1 0 null 0 -262.68 2.79941 23:7.2;19:14.42;7:12.9;8:14.87;11:15.35;9:13.7 6:-3.4;7:-3.54;23:-7.09;8:-3.5;9:-3.49;11:-2.9 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(=O)cc(c2c1oc(CC(=O)C)cc2O)C HKIKAXXIWJHWLY-ZIIYPAMZSA-M 2608 InChI=1S/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3/p-1/t12-,15-,16+,17-,19+/m1/s1 C08994 CPD-11558 cpd05891 MNXM43013 Aurasperone D Aurasperone D C31H24O10 556 ModelSEED 0 1 0 null 0 -209.328 5.79308 17:7.97;16:10.25;34:9.56;12:14.95;29:15.55 16:-3.95;36:-6.48;37:-5.97;34:-3.94;35:-7.03;17:-6.59 null null null COc1cc(O)c2c(c1)c(c1c(OC)cc3c(c1OC)c(O)c1c(c3)oc(cc1=O)C)c1c(c2O)c(=O)cc(o1)C DVSATZLPJVYIRI-UHFFFAOYSA-L HMDB33488 2925 InChI=1S/C31H24O10/c1-12-6-17(32)25-21(40-12)9-14-8-20(38-4)27(30(39-5)22(14)28(25)35)24-16-10-15(37-3)11-19(34)23(16)29(36)26-18(33)7-13(2)41-31(24)26/h6-11,34-36H,1-5H3/p-2 C08995 cpd05892 MNXM44264 Biflorin Biflorin C16H17O9 353 ModelSEED -1 1 0 null 0 -265.05 2.93563 18:6.87;10:12.94;6:13.77;11:15.19;16:10.86;9:14.63 2:-3.4;6:-3.54;9:-3.5;10:-3.49;11:-2.9;16:-3.93 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(=[O+])cc2c(c1[O-])c([O-])cc(o2)C XTZWWMZDVUKEDJ-SPEJKDPOSA-M HMDB02336 3094 InChI=1S/C16H18O9/c1-5-2-6(18)10-8(24-5)3-7(19)11(13(10)21)16-15(23)14(22)12(20)9(4-17)25-16/h2-3,9,12,14-17,19-23H,4H2,1H3/p-1/t9-,12-,14+,15-,16+/m1/s1 C08996 cpd05893 MNXM45047 Butyrylmallotochromene Butyrylmallotochromene C26H28O8 468 ModelSEED -2 1 0 null 0 -183.03 4.16607 27:7.57;19:6.74;29:9.24;11:4.94;14:17.84;34:16.91 27:-6.67;29:-6.65;10:-7.06;19:-6.69;11:-7.51;31:-6.3 null null null CCCC(=O)c1c(O)c(Cc2c(OC)c(C)c(c(c2O)C(=O)C)O)c(c2c1OC(C)(C)C=C2)[O-] KQDGTUWOPKXJII-UHFFFAOYSA-M 3248 InChI=1S/C26H30O8/c1-7-8-17(28)19-22(31)15(21(30)14-9-10-26(4,5)34-25(14)19)11-16-23(32)18(13(3)27)20(29)12(2)24(16)33-6/h9-10,29-32H,7-8,11H2,1-6H3/p-1 C08997 cpd05894 MNXM16518 Cannabichromene Cannabichromene C21H30O2 314 ModelSEED 0 1 0 null 0 2.09 2.03779 9:9.17 5:-6.7;9:-6.09 null null null CCCCCc1cc2OC(C)(CCC=C(C)C)C=Cc2c(c1)O UVOLYTDXHDXWJU-UHFFFAOYSA-N 3357 InChI=1S/C21H30O2/c1-5-6-7-10-17-14-19(22)18-11-13-21(4,23-20(18)15-17)12-8-9-16(2)3/h9,11,13-15,22H,5-8,10,12H2,1-4H3 C08998 CPD-7174 cpd05895 MNXM45427 Capillarisin Capillarisin C16H12O7 316 ModelSEED 0 1 0 null 0 -151.25 2.56786 10:11.7;14:7.73;11:14.59;23:9.58 14:-6.18;23:-5.91;10:-2.97;15:-6.86;12:-7.99 null null null COc1c(O)cc2c(c1O)c(=O)cc(o2)Oc1ccc(cc1)O NTKNGUAZSFAKEE-UHFFFAOYSA-M 3368 InChI=1S/C16H12O7/c1-21-16-11(19)6-12-14(15(16)20)10(18)7-13(23-12)22-9-4-2-8(17)3-5-9/h2-7,17,19-20H,1H3/p-1 C08999 cpd05896 MNXM46784 Cimifugin Cimifugin C16H18O6 306 ModelSEED 0 1 0 null 0 -147.67 3.2158 19:15.2;22:14.38;9:13.06 6:-6.33;15:-7.04;22:-3.04;19:-3.06;10:-8.01 null null null COc1c2C[C@H](Oc2cc2c1c(=O)cc(o2)CO)C(O)(C)C ATDBDSBKYKMRGZ-ZDUSSCGKSA-N 3701 InChI=1S/C16H18O6/c1-16(2,19)13-5-9-11(22-13)6-12-14(15(9)20-3)10(18)4-8(7-17)21-12/h4,6,13,17,19H,5,7H2,1-3H3/t13-/m0/s1 C09000 cpd05897 MNXM487518 5,7-Dihydroxychromone 5,7-Dihydroxychromone C9H6O4 178 ModelSEED 0 1 0 null 0 -98.58 1.86614 9:15.94;13:7.32;8:11.29 8:-3.82;13:-7.03;10:-7.68 null null null [O-]c1cc(O)c2c(c1)occc2=O NYCXYKOXLNBYID-UHFFFAOYSA-M HMDB32950 2007 InChI=1S/C9H6O4/c10-5-3-7(12)9-6(11)1-2-13-8(9)4-5/h1-4,10,12H/p-1 C09001 cpd05898 MNXM39253 8-(3,3-Dimethylallyl)spatheliachromene 8-(3,3-Dimethylallyl)spatheliachromene C20H22O4 326 ModelSEED 0 1 0 null 0 -55.62 3.4128 13:9.86;14:15.48 15:-7.83;13:-3.9;11:-6.81 null null null CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc(C)cc2=O)O)C NVMMHCGADVNCFH-UHFFFAOYSA-M 2306 InChI=1S/C20H22O4/c1-11(2)6-7-14-18-13(8-9-20(4,5)24-18)17(22)16-15(21)10-12(3)23-19(14)16/h6,8-10,22H,7H2,1-5H3/p-1 C09002 cpd05899 MNXM34350 2,2-Dimethyl-8-prenylchromene 6-carboxylic acid 2,2-Dimethyl-8-prenylchromene 6-carboxylic acid C17H19O3 271 ModelSEED -1 1 0 null 0 -49.16 1.98414 13:4.27 10:-6.8 null null null CC(=CCc1cc(cc2c1OC(C)(C)C=C2)C(=O)[O-])C MCQWYGYDCGLCJD-UHFFFAOYSA-M 860 InChI=1S/C17H20O3/c1-11(2)5-6-12-9-14(16(18)19)10-13-7-8-17(3,4)20-15(12)13/h5,7-10H,6H2,1-4H3,(H,18,19)/p-1 C09003 cpd05900 MNXM51631 Drummondin A Drummondin A C28H33O8 497 ModelSEED -1 1 0 null 0 -186.22 3.15409 11:6.77;26:4.95;17:8.94;25:7.5;14:17.77 26:-7.18;11:-7.15;17:-6.33;13:-8.16;10:-6.92;25:-6.74 null null null CCC(=O)C1=C([O-])[CH](Cc2c(O)c3C=CC(Oc3c(c2O)C(=O)CC)(C)C)C(=O)C(C1=O)(C)C GRJLTYRIUXPFPO-UHFFFAOYSA-L 4719 InChI=1S/C28H34O8/c1-7-9-17(29)19-22(32)15(21(31)14-11-12-27(3,4)36-24(14)19)13-16-23(33)20(18(30)10-8-2)26(35)28(5,6)25(16)34/h11-12,31-32,34-35H,7-10,13H2,1-6H3/p-2 C09004 cpd05901 MNXM52056 Encecalin Encecalin C14H16O3 232 ModelSEED 0 1 0 null 0 -47.78 1.97531 15:15.76 12:-6.31;6:-7.02;16:-8.08 null null null COc1cc2OC(C)(C)C=Cc2cc1C(=O)C WXVLCNREBFDEKS-UHFFFAOYSA-N 4789 InChI=1S/C14H16O3/c1-9(15)11-7-10-5-6-14(2,3)17-12(10)8-13(11)16-4/h5-8H,1-4H3 C09005 cpd05902 MNXM52971 Eupatoriochromene Eupatoriochromene C13H14O3 218 ModelSEED 0 1 0 null 0 -62.43 1.91523 12:7.85;15:16.57 16:-7.76;6:-6.7;12:-6.24 null null null CC(=O)c1cc2C=CC(Oc2cc1O)(C)C SVUVYHFYZBCYRF-UHFFFAOYSA-N 4936 InChI=1S/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)7-11(10)15/h4-7,15H,1-3H3 C09006 cpd05903 MNXM53470 Flindersiachromone Flindersiachromone C17H14O2 250 ModelSEED 0 1 0 null 0 18.46 2.14057 9:14.78 10:-7.58 null null null O=c1cc(CCc2ccccc2)oc2c1cccc2 VNZNWFQJBFLELF-UHFFFAOYSA-N 5092 InChI=1S/C17H14O2/c18-16-12-14(11-10-13-6-2-1-3-7-13)19-17-9-5-4-8-15(16)17/h1-9,12H,10-11H2 C09007 cpd05904 MNXM53929 Frutinone A Frutinone A C16H8O4 264 ModelSEED 0 1 0 null 0 -47.25 3.5459 13:-7.3 null null null O=c1oc2ccccc2c2c1c(=O)c1ccccc1o2 RFWULRHBGYKEEZ-UHFFFAOYSA-N 5179 InChI=1S/C16H8O4/c17-14-9-5-1-3-7-11(9)19-15-10-6-2-4-8-12(10)20-16(18)13(14)15/h1-8H C09008 cpd05905 MNXM57845 Isobutyrylmallotochromene Isobutyrylmallotochromene C26H28O8 468 ModelSEED -2 1 0 null 0 -184.84 4.17999 24:7.59;16:6.73;11:4.93;31:16.89;26:9.26;14:17.74 24:-6.67;26:-6.65;10:-7.06;16:-6.69;28:-6.31;11:-7.52 null null null COc1c(Cc2c([O-])c3C=CC(Oc3c(c2O)C(=O)C(C)C)(C)C)c(O)c(c(c1C)O)C(=O)C BYAZINICHUCWIL-UHFFFAOYSA-M 5992 InChI=1S/C26H30O8/c1-11(2)19(28)18-22(31)15(21(30)14-8-9-26(5,6)34-25(14)18)10-16-23(32)17(13(4)27)20(29)12(3)24(16)33-7/h8-9,11,29-32H,10H2,1-7H3/p-1 C09009 cpd05906 MNXM59104 Khellin Khellin C14H12O5 260 ModelSEED 0 1 0 null 0 -87.64 3.41299 9:14.04 10:-8.27;16:-2.98;12:-7.65;8:-7 null null null COc1c2c(=O)cc(oc2c(c2c1cco2)OC)C HSMPDPBYAYSOBC-UHFFFAOYSA-N 6133 InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3 C09010 cpd05907 MNXM59105 Khelloside Khelloside C19H20O10 408 ModelSEED 0 1 0 null 0 -257.52 4.09866 28:13.57;29:15.2;24:12.85;27:14.6;11:12.27 18:-3.82;24:-3.74;27:-3.51;28:-3.49;29:-2.9;13:-2.7 null null null OC[C@H]1O[C@@H](OCc2cc(=O)c3c(o2)cc2c(c3OC)cco2)[C@@H]([C@H]([C@@H]1O)O)O SJRACCTZSAUMGO-WIMVFMHDSA-N 6134 InChI=1S/C19H20O10/c1-25-18-9-2-3-26-11(9)5-12-14(18)10(21)4-8(28-12)7-27-19-17(24)16(23)15(22)13(6-20)29-19/h2-5,13,15-17,19-20,22-24H,6-7H2,1H3/t13-,15-,16+,17-,19-/m1/s1 C09011 cpd05908 MNXM59789 Lathodoratin Lathodoratin C11H10O4 206 ModelSEED 0 1 0 null 0 -97.37 1.83728 12:11.27;13:7.3 12:-3.83;10:-7.77;13:-7.03 null null null CCc1coc2c(c1=O)c(O)cc(c2)[O-] SCZKCXUGDWJJGV-UHFFFAOYSA-M 6385 InChI=1S/C11H10O4/c1-2-6-5-15-9-4-7(12)3-8(13)10(9)11(6)14/h3-5,12-13H,2H2,1H3/p-1 C09012 cpd05909 MNXM60999 Mallotochromene Mallotochromene C24H24O8 440 ModelSEED -2 1 0 null 0 -186.27 4.15866 25:9.24;11:4.96;30:17.11;15:6.75;14:16.41;23:7.58 23:-6.67;25:-6.65;10:-7.06;15:-6.69;11:-7.51;27:-6.3 null null null COc1c(Cc2c([O-])c3C=CC(Oc3c(c2O)C(=O)C)(C)C)c(O)c(c(c1C)O)C(=O)C DIXWVWLWNGDQEC-UHFFFAOYSA-M 6656 InChI=1S/C24H26O8/c1-10-18(27)16(11(2)25)21(30)15(22(10)31-6)9-14-19(28)13-7-8-24(4,5)32-23(13)17(12(3)26)20(14)29/h7-8,27-30H,9H2,1-6H3/p-1 C09013 cpd05910 MNXM38258 5-O-Methylalloptaeroxylin 5-O-Methylalloptaeroxylin C16H16O4 272 ModelSEED 0 1 0 null 0 -65.81 3.34598 14:14.7 11:-7.07;13:-6.36;15:-7.99 null null null COc1cc2OC(C)(C)C=Cc2c2c1c(=O)cc(o2)C KADZFFQFRJPWDH-UHFFFAOYSA-N 2108 InChI=1S/C16H16O4/c1-9-7-11(17)14-13(18-4)8-12-10(15(14)19-9)5-6-16(2,3)20-12/h5-8H,1-4H3 C09014 cpd05911 MNXM61925 Methylripariochromene A Methylripariochromene A C14H18O4 250 ModelSEED 0 1 0 null 0 -65.86 2.38324 6:-7.79;4:-6.97;16:-6.25;11:-8.72 null null null COc1c2OC(C)(C)C=Cc2cc(c1OC)C(=O)C OZQYZUMHJKYJEK-UHFFFAOYSA-N 6891 InChI=1S/C14H18O4/c1-14(2)7-6-9-8-10(15-3)12(16-4)13(17-5)11(9)18-14/h6-8H,1-5H3 C09015 cpd05912 MNXM38270 5-O-Methylvisamminol 5-O-Methylvisamminol C16H18O5 290 ModelSEED 0 1 0 null 0 -111.44 3.22012 9:14.92;21:14.27 6:-6.33;10:-7.98;21:-3.04;15:-7.03 null null null COc1c2C[C@H](Oc2cc2c1c(=O)cc(o2)C)C(O)(C)C DGFLRNOCLJGHLY-ZDUSSCGKSA-N 2110 InChI=1S/C16H18O5/c1-8-5-10(17)14-12(20-8)7-11-9(15(14)19-4)6-13(21-11)16(2,3)18/h5,7,13,18H,6H2,1-4H3/t13-/m0/s1 C09016 cpd05913 MNXM77966 Precocene I Precocene I C12H14O2 190 ModelSEED 0 1 0 null 0 -16.2 1.88032 11:-6.15;4:-6.96 null null null COc1ccc2c(c1)OC(C=C2)(C)C CPTJXGLQLVPIGP-UHFFFAOYSA-N 8368 InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3 C09017 cpd05914 MNXM77967 Precocene 2 Precocene 2 C13H16O3 220 ModelSEED 0 1 0 null 0 -41.03 2.07635 12:-7.69;11:-6.12;6:-6.84 null null null COc1cc2OC(C)(C)C=Cc2cc1OC PTIDGSWTMLSGAH-UHFFFAOYSA-N 35606;35587;8369 InChI=1S/C13H16O3/c1-13(2)6-5-9-7-11(14-3)12(15-4)8-10(9)16-13/h5-8H,1-4H3 C09018 cpd05915 MNXM32688 1-Acetylaspidoalbidine 1-Acetylaspidoalbidine C21H26N2O2 338 ModelSEED 0 1 0 null 0 10000000 10000000 7:6.22;20:-1.6;17:-5.15 null null null CC(=O)N1c2ccccc2[C@@]23[C@H]1CC[C@]14[C@@]3(OCC4)[NH+](CC2)CCC1 APHMCINPFLAAQH-NCYKPQTJSA-O 583 InChI=1S/C21H26N2O2/c1-15(24)23-17-6-3-2-5-16(17)20-10-13-22-12-4-8-19(9-7-18(20)23)11-14-25-21(19,20)22/h2-3,5-6,18H,4,7-14H2,1H3/p+1/t18-,19-,20-,21+/m1/s1 C09019 cpd05916 MNXM40312 Adifoline Adifoline C22H19N2O7 423 ModelSEED -1 1 0 null 0 10000000 10000000 24:9.44;23:12.19;25:1.47 30:-9.06;22:-6.65;24:-5.51;23:-4.03;10:6.01 null null null COC(=O)C1=C2Cc3nc(cc4c3n([C@@H]([C@H]2[C@H](OC1)O)C)c1c4cc(cc1)O)C(=O)[O-] DJWXVEDJWPDUBQ-DEALGVFLSA-M 2488 InChI=1S/C22H20N2O7/c1-9-18-12(14(21(28)30-2)8-31-22(18)29)6-15-19-13(7-16(23-15)20(26)27)11-5-10(25)3-4-17(11)24(9)19/h3-5,7-9,12,18,22,25,29H,6H2,1-2H3,(H,26,27)/p-1/t9-,12-,18-,22+/m1/s1 C09020 cpd05917 MNXM40390 Affinine Affinine C20H24N2O2 324 ModelSEED 0 1 0 null 0 10000000 10000000 22:15.42;7:13.41 15:7.52;22:-2.62;13:-7.96 null null null C/C=C\1/C[NH+](C)[C@H]2[CH]([C@@H]1CC(=O)c1c(C2)c2c([nH]1)cccc2)CO PXFBZOLANLWPMH-SMLHJDAJSA-O 2502 InChI=1S/C20H24N2O2/c1-3-12-10-22(2)18-8-15-13-6-4-5-7-17(13)21-20(15)19(24)9-14(12)16(18)11-23/h3-7,14,16,18,21,23H,8-11H2,1-2H3/p+1/b12-3-/t14-,16?,18-/m1/s1 C09021 cpd05918 MNXM40391 Affinisine Affinisine C20H24N2O 308 ModelSEED 0 1 0 null 0 10000000 10000000 23:15.41 11:6.93;23:-2.62 null null null C/C=C\1/CN2[C@@H]3[CH]([C@H]1C[C@H]2c1c(C3)c2c(n1C)cccc2)CO UVWQYWHKTZABSO-FZGOZLGSSA-N 2503 InChI=1S/C20H24N2O/c1-3-12-10-22-18-9-15-13-6-4-5-7-17(13)21(2)20(15)19(22)8-14(12)16(18)11-23/h3-7,14,16,18-19,23H,8-11H2,1-2H3/b12-3-/t14-,16?,18-,19-/m0/s1 C09022 cpd05919 MNXM40469 Agroclavine Agroclavine C16H18N2 238 ModelSEED 0 1 0 null 0 10000000 10000000 9:17.05 3:-5.47;14:8.4 null null null CC1=C[C@H]2[C@H]([NH+](C1)C)Cc1c3c2cccc3[nH]c1 XJOOMMHNYOJWCZ-UKRRQHHQSA-O 2519;65042 InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/p+1/t13-,15-/m1/s1 C09023 CPD-12357 cpd05920 MNXM102409 Ajmalicine Ajmalicine C21H24N2O3 352 ModelSEED 0 1 0 null 0 8.06 3.79183 23:16.37 9:7.62;26:-8.73;22:-9.47;17:-6.25 null null null COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1C[C@@H]1[NH+](C2)CCc2c1[nH]c1c2cccc1)C GRTOGORTSDXSFK-XJTZBENFSA-O 2524 InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/p+1/t12-,15-,16+,19-/m0/s1 C09024 cpd05921 MNXM102444 Akuammicine Akuammicine C20H22N2O2 322 ModelSEED 0 1 0 null 0 10000000 10000000 22:17.42 22:-1.66;11:6.69 null null null COC(=O)[CH]1[C@H]2C[C@H]3[C@@]4(C1=Nc1c4cccc1)CC[NH+]3C/C/2=C/C AGZMFTKKLPHOMT-DUJTVWLASA-O 70499;2530 InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)17(19(23)24-2)13(12)10-16(20)22/h3-7,13,16,21H,8-11H2,1-2H3/p+1/b12-3-/t13-,16-,20+/m0/s1 C09025 cpd05922 MNXM40489 Rhazin Rhazin C21H24N2O3 352 ModelSEED 0 1 0 null 0 10000000 10000000 22:14.75;6:15.44 26:-7.58;11:6.24;22:-2.84 null null null C/C=C\1/CN2[C@H]3C[C@@H]1C([C@@H]2Cc1c3[nH]c2c1cccc2)(CO)C(=O)OC RCEFXZXHYFOPIE-WBOATDDDSA-N 2531 InChI=1S/C21H24N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3/b12-3-/t15-,17-,18-,21?/m0/s1 C09026 cpd05923 MNXM40491 Akuammine Akuammine C22H26N2O4 382 ModelSEED 0 1 0 null 0 10000000 10000000 25:10.11 26:-7.18;25:-6.33;27:-5.81;14:7;10:-8.36 null null null COC(=O)C12CO[C@@]34[C@@]2(CC[NH+]2[C@H]3C[C@@H]1/C(=C\C)/C2)c1cc(O)ccc1N4C YILKZADAWNUTTB-HWIVZZNESA-O 2532 InChI=1S/C22H26N2O4/c1-4-13-11-24-8-7-21-16-9-14(25)5-6-17(16)23(2)22(21)18(24)10-15(13)20(21,12-28-22)19(26)27-3/h4-6,9,15,18,25H,7-8,10-12H2,1-3H3/p+1/b13-4-/t15-,18+,20?,21+,22-/m1/s1 C09027 cpd05924 MNXM491419 Alstonine Alstonine C21H21N2O3 349 ModelSEED 1 1 0 null 0 22.14 4.00194 23:11.85 26:-8.76;17:-6.05 null null null COC(=O)C1=C2Cc3[n+](C[C-]2[C@@H](OC1)C)ccc1c3[nH]c2c1cccc2 WYTGDNHDOZPMIW-RCBQFDQVSA-O 2612 InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/p+1/t12-,15-,16-/m0/s1 C09028 cpd05925 MNXM79649 Ptaerochromenol Ptaerochromenol C15H14O5 274 ModelSEED 0 1 0 null 0 -116.69 3.31025 20:15.21;14:10.2;15:13.76 16:-7.85;14:-3.79;20:-3.06;8:-6.76 null null null OCc1cc(=O)c2c(o1)c1C=CC(Oc1cc2O)(C)C QLDUXSCWWAQMTC-UHFFFAOYSA-N 8623 InChI=1S/C15H14O5/c1-15(2)4-3-9-12(20-15)6-11(18)13-10(17)5-8(7-16)19-14(9)13/h3-6,16,18H,7H2,1-2H3 C09029 cpd05926 MNXM79650 Ptaeroglycol Ptaeroglycol C15H14O6 290 ModelSEED 0 1 0 null 0 -151.36 3.32604 20:13.19;9:15.69;8:9.89;21:15.04 10:-7.81;14:-6.62;20:-3.58;8:-3.9;21:-3.06 null null null OCC1(O)COc2c(C=C1)c(O)c1c(c2)oc(cc1=O)C IVVDHMXDSFGHMC-UHFFFAOYSA-M 8624 InChI=1S/C15H14O6/c1-8-4-10(17)13-12(21-8)5-11-9(14(13)18)2-3-15(19,6-16)7-20-11/h2-5,16,18-19H,6-7H2,1H3/p-1 C09030 cpd05927 MNXM79701 Pulverochromenol Pulverochromenol C20H22O4 326 ModelSEED 0 1 0 null 0 -52.37 3.36001 13:13.43;19:15.15 14:-7.73;19:-3.06;11:-6.76 null null null OCc1cc(=O)c2c(o1)c(CC=C(C)C)c1c(c2)C=CC(O1)(C)C GTKAFJOQXBXVJD-UHFFFAOYSA-N 8637 InChI=1S/C20H22O4/c1-12(2)5-6-15-18-13(7-8-20(3,4)24-18)9-16-17(22)10-14(11-21)23-19(15)16/h5,7-10,21H,6,11H2,1-4H3 C09031 cpd05928 MNXM42112 Angustine Angustine C20H15N3O 313 ModelSEED 0 1 0 null 0 152.61 5.19133 4:14.57 5:-4.55;23:3.72 null null null C=Cc1cncc2c1cc1c3[nH]c4c(c3CCn1c2=O)cccc4 FACXQEOSOVJIPD-UHFFFAOYSA-N 2725 InChI=1S/C20H15N3O/c1-2-12-10-21-11-16-15(12)9-18-19-14(7-8-23(18)20(16)24)13-5-3-4-6-17(13)22-19/h2-6,9-11,22H,1,7-8H2 C09032 cpd05929 MNXM42284 Antirhine Antirhine C19H24N2O 296 ModelSEED 0 1 0 null 0 91.5 2.99358 20:16.37;21:17.91 21:-1.6;9:7.37;19:-9.36 null null null OC[C@@H]([C@H]1CC[NH+]2[C@@H](C1)c1[nH]c3c(c1CC2)cccc3)C=C RYMNVEAAYOFGCI-DEYYWGMASA-O 2764 InChI=1S/C19H24N2O/c1-2-13(12-22)14-7-9-21-10-8-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14/h2-6,13-14,18,20,22H,1,7-12H2/p+1/t13-,14-,18-/m0/s1 C09033 cpd05930 MNXM42427 Apodine Apodine C21H22N2O4 366 ModelSEED 0 1 0 null 0 10000000 10000000 26:17.6 8:5.81;16:-7.15;26:-1.68 null null null COC(=O)[CH]1C[C@]23CC(=O)O[C@H]2CC[NH+]2[C@@H]3[C@@]3(C1=Nc1c3cccc1)CC2 SXLKMYFJLWDXFU-ZEWNOJEFSA-O 2783 InChI=1S/C21H22N2O4/c1-26-18(25)12-10-20-11-16(24)27-15(20)6-8-23-9-7-21(19(20)23)13-4-2-3-5-14(13)22-17(12)21/h2-5,15,19,22H,6-11H2,1H3/p+1/t15-,19-,20-,21-/m0/s1 C09034 cpd05931 MNXM42433 Apovincamine Apovincamine C21H24N2O2 336 ModelSEED 0 1 0 null 0 10000000 10000000 22:-7.47;4:7.23 null null null COC(=O)C1=C[C@]2(CC)CCC[NH+]3[C@@H]2c2n1c1ccccc1c2CC3 OZDNDGXASTWERN-CTNGQTDRSA-O 2787 InChI=1S/C21H24N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-5,7-8,13,19H,3,6,9-12H2,1-2H3/p+1/t19-,21+/m1/s1 C09035 cpd05932 MNXM30256 (-)-Apparicine (-)-Apparicine C18H21N2 265 ModelSEED 1 1 0 null 0 10000000 10000000 6:14.87 9:7.93 null null null C/C=C\1/C[N@H+]2CC[C@@H]1C(=C)c1c(C2)c2c([nH]1)cccc2 LCVACABZTLIWCE-CRAFIKPXSA-O 78 InChI=1S/C18H20N2/c1-3-13-10-20-9-8-14(13)12(2)18-16(11-20)15-6-4-5-7-17(15)19-18/h3-7,14,19H,2,8-11H2,1H3/p+1/b13-3-/t14-/m1/s1 C09036 cpd05933 MNXM42586 Aricine Aricine C22H26N2O4 382 ModelSEED 0 1 0 null 0 -16.77 3.81584 24:16.65 9:7.5;28:-8.84;17:-6.26;23:-4.18 null null null COc1ccc2c(c1)c1CC[NH+]3[C@H](c1[nH]2)C[C@H]1[C@@H](C3)[C@H](C)OC=C1C(=O)OC DTDADHMBRZKXSC-GKASHWOUSA-O 2821 InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-14-16-8-13(26-2)4-5-19(16)23-21(14)20(24)9-15(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,15,17,20,23H,6-7,9-10H2,1-3H3/p+1/t12-,15-,17-,20-/m0/s1 C09037 cpd05934 MNXM42837 Aspidoalbine Aspidoalbine C24H32N2O5 428 ModelSEED 0 1 0 null 0 10000000 10000000 26:8.85 7:6.07;17:-5.14;26:-5.4;27:-8.14;20:-2.06;29:-6.9 null null null CCC(=O)N1c2c([O-])c(OC)c(cc2[C@@]23[C@H]1CC[C@]14[C@@]3(OCC4)[NH+](CC2)CCC1)OC BJYVZJQGRUSSBS-BMZZKGLRSA-O 2885 InChI=1S/C24H32N2O5/c1-4-18(27)26-17-6-8-22-7-5-11-25-12-9-23(17,24(22,25)31-13-10-22)15-14-16(29-2)21(30-3)20(28)19(15)26/h14,17,28H,4-13H2,1-3H3/p+1/t17-,22-,23-,24+/m1/s1 C09038 cpd05935 MNXM42838 Aspidodasycarpine Aspidodasycarpine C21H26N2O4 370 ModelSEED 0 1 0 null 0 10000000 10000000 13:11.72;22:14.91 26:-7.17;6:8.49;13:0.54;16:-5.68;22:-2.84 null null null COC(=O)C1(CO)[C@H]2C[C@@H]([C@@]34[C@@]1(CCO3)c1ccccc1N4)[NH2+]C/C/2=C\C OQJSSGHGITUGKL-MEASUVLSSA-O 2886 InChI=1S/C21H26N2O4/c1-3-13-11-22-17-10-15(13)19(12-24,18(25)26-2)20-8-9-27-21(17,20)23-16-7-5-4-6-14(16)20/h3-7,15,17,22-24H,8-12H2,1-2H3/p+1/b13-3-/t15-,17-,19?,20-,21-/m0/s1 C09039 cpd05936 MNXM42839 Aspidofractine Aspidofractine C22H26N2O3 366 ModelSEED 0 1 0 null 0 10000000 10000000 11:-1.78;24:6.63;3:-7.25 null null null COC(=O)[C@@H]1C[C@@]23CCC[NH+]4[C@@H]3[C@@]3([C@]1(CC2)N(C=O)c1c3cccc1)CC4 XGYZDZNXCXHGBV-WVCANSMHSA-O 2887 InChI=1S/C22H26N2O3/c1-27-18(26)16-13-20-7-4-11-23-12-10-21(19(20)23)15-5-2-3-6-17(15)24(14-25)22(16,21)9-8-20/h2-3,5-6,14,16,19H,4,7-13H2,1H3/p+1/t16-,19-,20+,21+,22+/m0/s1 C09040 cpd05937 MNXM42841 Aspidospermatine Aspidospermatine C21H26N2O2 338 ModelSEED 0 1 0 null 0 10000000 10000000 20:-2.1;13:6.62;21:-7.57 null null null C/C=C/1\[C@@H]2CC[NH+]3[C@H]1[C@]1([C@@H](C2)N(c2c1cccc2OC)C(=O)C)CC3 CCNTUVFHVFQEJI-ULBRXFQASA-O HMDB30358 2888 InChI=1S/C21H26N2O2/c1-4-15-14-8-10-22-11-9-21(20(15)22)16-6-5-7-17(25-3)19(16)23(13(2)24)18(21)12-14/h4-7,14,18,20H,8-12H2,1-3H3/p+1/b15-4+/t14-,18-,20-,21-/m1/s1 C09041 cpd05938 MNXM491656 Aspidospermine Aspidospermine C22H30N2O2 354 ModelSEED 0 1 0 null 0 10000000 10000000 1:-2.08;19:6.67;15:-7.56 null null null CC[C@@]12CCC[NH+]3[C@H]2[C@]2([C@@H](CC1)N(c1c2cccc1OC)C(=O)C)CC3 ARQOGCYMPUOVHK-ZHHKINOHSA-O HMDB30361 28463;22665;2889 InChI=1S/C22H30N2O2/c1-4-21-10-6-13-23-14-12-22(20(21)23)16-7-5-8-17(26-3)19(16)24(15(2)25)18(22)9-11-21/h5,7-8,18,20H,4,6,9-14H2,1-3H3/p+1/t18-,20-,21-,22-/m1/s1 C09042 cpd05939 MNXM43025 Auricularine Auricularine C33H43N4 495 ModelSEED 1 1 0 null 0 10000000 10000000 7:16.76;22:15.1 22:1.17;9:-5.69;28:9.52;32:5.8 null null null C[NH+](CCc1c2ccccc2[nH]c1[C@@H]1[C@@H]2[C@@H]([C@@]34[C@]1(CC[NH+]4C)c1ccccc1N3)C=C(CC2(C)C)C)C RTHNIWHULJBNTJ-BXFVMDGOSA-P 2927 InChI=1S/C33H42N4/c1-21-19-25-28(31(2,3)20-21)29(30-23(15-17-36(4)5)22-11-7-9-13-26(22)34-30)32-16-18-37(6)33(25,32)35-27-14-10-8-12-24(27)32/h7-14,19,25,28-29,34-35H,15-18,20H2,1-6H3/p+2/t25-,28-,29-,32+,33+/m0/s1 C09043 cpd05940 MNXM80509 Quinquangulin Quinquangulin C16H14O5 286 ModelSEED 0 1 0 null 0 -115.639 2.87095 8:10.3;17:15.32;10:8.44 10:-6.57;16:-6.29;18:-7.74;8:-3.94 null null null COc1cc(O)c2c(c1C)cc1c(c2O)c(=O)cc(o1)C RWYDRASBOZUJPY-UHFFFAOYSA-M 8731 InChI=1S/C16H14O5/c1-7-4-10(17)15-13(21-7)5-9-8(2)12(20-3)6-11(18)14(9)16(15)19/h4-6,18-19H,1-3H3/p-1 C09044 cpd05941 MNXM43290 Baloxine Baloxine C21H24N2O4 368 ModelSEED 0 1 0 null 0 10000000 10000000 14:16.78;23:14.85;9:17.6 23:-2.85;9:-1.68;22:-8.03;7:5.17 null null null COC(=O)[CH]1C[C@@]2(CC(=O)C[NH+]3[C@@H]2[C@@]2(C1=Nc1c2cccc1)CC3)[C@@H](O)C CQSFDKICYDHRGT-XSGSXHBCSA-N 2988 InChI=1S/C21H24N2O4/c1-12(24)20-9-13(25)11-23-8-7-21(19(20)23)15-5-3-4-6-16(15)22-17(21)14(10-20)18(26)27-2/h3-6,12,19,22,24H,7-11H2,1-2H3/t12-,19-,20-,21-/m0/s1 C09045 cpd05942 MNXM44483 Bleekerine Bleekerine C23H25N2O5 409 ModelSEED 1 1 0 null 0 -27.52 4.11993 25:11.87 7:-6.53;27:-8.79;18:-5.88;29:-7.57 null null null COC(=O)C1=C2Cc3[n+](C[C-]2[C@@H](OC1)C)ccc1c3[nH]c2c1cc(c(c2)OC)OC TWZUULCDVYYPNU-NOLJZWGESA-O 3138 InChI=1S/C23H24N2O5/c1-12-16-10-25-6-5-13-15-8-20(27-2)21(28-3)9-18(15)24-22(13)19(25)7-14(16)17(11-30-12)23(26)29-4/h5-6,8-9,11-12,14,16H,7,10H2,1-4H3/p+1/t12-,14-,16-/m0/s1 C09046 cpd05943 MNXM81170 Rubrofusarin Rubrofusarin C15H12O5 272 ModelSEED 0 1 0 null 0 -114.009 2.75644 10:8.02;16:15.32;8:10.28 17:-7.74;15:-6.31;8:-3.94;10:-6.59 null null null COc1cc2cc3oc(C)cc(=O)c3c(c2c(c1)O)O FPNKCZKRICBAKG-UHFFFAOYSA-M 8908 InChI=1S/C15H12O5/c1-7-3-10(16)14-12(20-7)5-8-4-9(19-2)6-11(17)13(8)15(14)18/h3-6,17-18H,1-2H3/p-1 C09047 CPD-18242 cpd05944 MNXM82527 Spathelia bischromene Spathelia bischromene C20H20O4 324 ModelSEED 0 1 0 null 0 -61.93 4.98843 9:14.66 10:-8.03;6:-7.23;16:-6.59 null null null Cc1cc(=O)c2c(o1)c1C=CC(Oc1c1c2OC(C)(C)C=C1)(C)C CUFLINMPEWUGEH-UHFFFAOYSA-N 9213 InChI=1S/C20H20O4/c1-11-10-14(21)15-17(22-11)12-6-8-19(2,3)23-16(12)13-7-9-20(4,5)24-18(13)15/h6-10H,1-5H3 C09048 cpd05945 MNXM88959 Visnagin Visnagin C13H10O4 230 ModelSEED 0 1 0 null 0 -62.81 3.28877 9:14.23 6:-7.17;10:-8.05;15:-2.73 null null null COc1c2c(=O)cc(oc2cc2c1cco2)C NZVQLVGOZRELTG-UHFFFAOYSA-N 10002 InChI=1S/C13H10O4/c1-7-5-9(14)12-11(17-7)6-10-8(3-4-16-10)13(12)15-2/h3-6H,1-2H3 C09049 cpd05946 MNXM44557 Bonafousine Bonafousine C35H42N4O3 566 ModelSEED 2 1 0 null 0 10000000 10000000 25:17.23;31:9.88 36:8.73;41:-9.5;33:-4.81;17:9.27;31:-5.34 null null null CC[C@H]1C[C@@H]2C[NH+]3[C@@H]1[C@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)ccc(c2[C@H]1CC[C@@H]2c3n1c1ccccc1c3CC[NH2+]2)O HLAQOSKRDJCTPZ-BCVSJKHFSA-P 3149 InChI=1S/C35H40N4O3/c1-3-20-16-19-17-35(34(41)42-2)32-24(13-15-38(18-19)33(20)35)22-8-11-28(40)29(30(22)37-32)27-10-9-25-31-23(12-14-36-25)21-6-4-5-7-26(21)39(27)31/h4-8,11,19-20,25,27,33,36-37,40H,3,9-10,12-18H2,1-2H3/p+2/t19-,20-,25+,27+,33-,35+/m0/s1 C09050 cpd05947 MNXM44617 Borrecapine Borrecapine C20H24N2O 308 ModelSEED 0 1 0 null 0 91.13 2.09001 17:13.15 9:-8.15;4:8.56 null null null C=C[C@@]1(C)C[C@H]([NH2+][C@H]1C(=O)c1c[nH]c2c1cccc2)C=C(C)C ZSWYXBSEVUNDFU-UAOJZALGSA-O 3153 InChI=1S/C20H24N2O/c1-5-20(4)11-14(10-13(2)3)22-19(20)18(23)16-12-21-17-9-7-6-8-15(16)17/h5-10,12,14,19,21-22H,1,11H2,2-4H3/p+1/t14-,19+,20+/m1/s1 C09051 cpd05948 MNXM44620 Borreline Borreline C17H18N2O 266 ModelSEED 0 1 0 null 0 71.13 1.92589 17:13.05;1:19.97 4:4.51;9:-8.54 null null null C=C[C@@]1(C)CC(=N[C@@H]1C(=O)c1c[nH]c2c1cccc2)C WQTYIKZACFUZJB-SJORKVTESA-N 3154 InChI=1S/C17H18N2O/c1-4-17(3)9-11(2)19-16(17)15(20)13-10-18-14-8-6-5-7-12(13)14/h4-8,10,16,18H,1,9H2,2-3H3/t16-,17+/m1/s1 C09052 cpd05949 MNXM40837 Alloimperatorin Alloimperatorin C16H14O4 270 ModelSEED 0 1 0 null 0 -59.78 3.11875 16:8.17 16:-4.85;13:-3.46;20:-7.35 null null null CC(=CCc1c2ccc(=O)oc2c(c2c1cco2)O)C KDXVVZMYSLWJMA-UHFFFAOYSA-N 2599 InChI=1S/C16H14O4/c1-9(2)3-4-10-11-5-6-13(17)20-16(11)14(18)15-12(10)7-8-19-15/h3,5-8,18H,4H2,1-2H3 C09053 cpd05950 MNXM44621 Borrerine Borrerine C16H20N2 240 ModelSEED 0 1 0 null 0 121.74 2.5223 4:16.29 2:-9.93;7:6.91 null null null CC(=C[CH]1N(C)CCc2c1[nH]c1c2cccc1)C RCNFEGDNDAQFRX-UHFFFAOYSA-N 3155 InChI=1S/C16H20N2/c1-11(2)10-15-16-13(8-9-18(15)3)12-6-4-5-7-14(12)17-16/h4-7,10,15,17H,8-9H2,1-3H3 C09054 cpd05951 MNXM38561 6-Acetylpicropolin 6-Acetylpicropolin C24H28O9 460 ModelSEED 0 1 0 null 0 -263.35 9.66531 9:14.32 24:-7.04;26:-6.57;12:-2.88;32:-8.24;27:-3.48;33:-7.49 null null null CC(=O)OC[C@@]12[C@@H](OC(=O)C)C(=O)[C@H]([C@@]3([C@H]1CCC[C@@]12CO1)C[C@H](OC3=O)c1cocc1)C OATKJIMDMRXKBR-ATQQKGJMSA-N 2169 InChI=1S/C24H28O9/c1-13-19(27)20(32-15(3)26)24(12-30-14(2)25)18(5-4-7-22(24)11-31-22)23(13)9-17(33-21(23)28)16-6-8-29-10-16/h6,8,10,13,17-18,20H,4-5,7,9,11-12H2,1-3H3/t13-,17+,18-,20+,22+,23-,24+/m1/s1 C09055 cpd05952 MNXM41917 Ammoresinol Ammoresinol C24H29O4 381 ModelSEED -1 1 0 null 0 -13.99 2.51499 26:9.22;27:3.99 26:-6.05;28:-7.12;27:-7.61 null null null C/C(=C\Cc1c(=O)oc2c(c1[O-])ccc(c2)O)/CC/C=C(/CCC=C(C)C)\C BRIROITVQMZRGP-XURGJTJWSA-M 2671 InChI=1S/C24H30O4/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-13-21-23(26)20-14-12-19(25)15-22(20)28-24(21)27/h7,9,11-12,14-15,25-26H,5-6,8,10,13H2,1-4H3/p-1/b17-9+,18-11+ C09056 cpd05953 MNXM40205 Acutilol A Acutilol A C20H32O2 304 ModelSEED 0 1 0 null 0 8.76 2.60201 20:-3.25;8:-0.23 null null null C[C@@H]([C@@H]1CCC(=C2[C@H]([C@@H]1O)C(=CC2)C)C)CC[CH]1OC1(C)C YBQDGKYVLDZIDN-SGKAGNBOSA-N 2451 InChI=1S/C20H32O2/c1-12-6-10-16(13(2)8-11-17-20(4,5)22-17)19(21)18-14(3)7-9-15(12)18/h7,13,16-19,21H,6,8-11H2,1-5H3/t13-,16+,17?,18-,19-/m1/s1 C09057 cpd05954 MNXM40479 Ajugarin I Ajugarin I C24H34O7 434 ModelSEED 0 1 0 null 0 -204.18 6.7084 28:15.14 31:-6.46;25:-6.94;7:-3.18;23:-7.43 null null null CC(=O)OC[C@@]12[C@@H](OC(=O)C)C[C@H]([C@]([C@H]1CCC[C@@]12CO1)(C)CCC1=CC(=O)OC1)C RNYBNBANBCQZON-PGQNDPHJSA-N 2527 InChI=1S/C24H34O7/c1-15-10-20(31-17(3)26)24(14-29-16(2)25)19(6-5-8-23(24)13-30-23)22(15,4)9-7-18-11-21(27)28-12-18/h11,15,19-20H,5-10,12-14H2,1-4H3/t15-,19-,20+,22+,23+,24+/m1/s1 C09058 cpd05955 MNXM102451 Alectrol Alectrol C19H22O6 346 ModelSEED 0 1 0 null 0 -107.67 4.61346 16:12.97;1:14.54 7:-6.46;16:-3.68;23:-7.25;25:-9.18 null null null CC(=O)O[C@@H]1C2=C(CO[C@@H]3OC(=O)C(=C3)C)C(=O)O[C@H]2C2=C1CCCC2(C)C FIKOOQXJBAJJSE-YTQTXRHFSA-N HMDB41372 2565 InChI=1S/C19H22O6/c1-10-7-14(24-16(10)20)23-9-13-12-8-11-5-4-6-18(2,3)19(11,22)15(12)25-17(13)21/h7-9,12,14-15,22H,4-6H2,1-3H3/b13-9+/t12-,14-,15+,19?/m1/s1 C09059 CPD-14660 cpd05956 MNXM3913 Angelicin Angelicin C11H6O3 186 ModelSEED 0 1 0 null 0 -45.14 3.02167 14:-7.34;11:-3.21 null null null O=c1ccc2c(o1)c1ccoc1cc2 XDROKJSWHURZGO-UHFFFAOYSA-N HMDB33930 28928;24918;2717 InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H C09060 CPD-9815 cpd05957 MNXM40836 Allogibberic acid Allogibberic acid C18H19O3 283 ModelSEED -1 1 0 null 0 10000000 10000000 21:14.12;15:4.44 21:-3.18 null null null [O-]C(=O)[C@H]1c2c(C)cccc2[C@@H]2[C@]31CC(=C)[C@](C3)(O)CC2 IFYWTLQMNWNCFH-WCZJQEMASA-M 2598 InChI=1S/C18H20O3/c1-10-4-3-5-12-13-6-7-18(21)9-17(13,8-11(18)2)15(14(10)12)16(19)20/h3-5,13,15,21H,2,6-9H2,1H3,(H,19,20)/p-1/t13-,15-,17+,18+/m1/s1 C09061 cpd05958 MNXM42191 Antheridiogen-An Antheridiogen-An C20H24O6 360 ModelSEED 0 1 0 null 0 10000000 10000000 16:14.61;14:13.84 21:-7.44;16:-3.01;23:-6.84;14:-3.26 null null null [O-]C(=O)[C@@H]1C2=C[C@@H]3CC[C@]2([C@@]24[C@H]1[C@@](C)([C@@H](O)CC2)C(=O)O4)[C@H](C3=C)O JTZFSLGTRUNHFY-QZVHHHNJSA-M 2750 InChI=1S/C19H22O6/c1-8-9-3-5-18(14(8)21)10(7-9)12(15(22)23)13-17(2)11(20)4-6-19(13,18)25-16(17)24/h7,9,11-14,20-21H,1,3-6H2,2H3,(H,22,23)/p-1/t9-,11+,12-,13-,14+,17-,18-,19+/m1/s1 C09062 cpd05959 MNXM42799 Asebotoxin II Asebotoxin II C23H36O6 408 ModelSEED 0 1 0 null 0 10000000 10000000 19:14.75;24:13.21;29:14.28;17:15.23 17:-3.21;21:-7.04;19:-2.93;24:-3.53;29:-2.97 null null null CCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@]1([C@H](C3=C)C[C@@H](C1(C)C)O)O)C[C@@]2(C)O VVXZWGWGAMWPOU-GTPZWBMOSA-N 2872 InChI=1S/C23H36O6/c1-6-18(26)29-19-14-8-7-13-12(2)15-9-16(24)20(3,4)23(15,28)17(25)10-22(13,19)11-21(14,5)27/h13-17,19,24-25,27-28H,2,6-11H2,1,3-5H3/t13-,14+,15-,16-,17+,19+,21+,22-,23-/m0/s1 C09063 cpd05960 MNXM42951 Atractyloside Atractyloside C30H43O16S2 723 ModelSEED -3 1 0 null 0 10000000 10000000 41:-1.66;9:19.71;44:-2.28;38:14.76;3:3.93 26:-5.63;23:-3.72;37:-7.16;38:-2.9;9:-0.68 null null null OC[C@H]1O[C@@H](O[C@@H]2C[C@@H](C(=O)[O-])[C@@H]3[C@](C2)(C)[C@@H]2CC[C@@H]4C[C@@]2(CC3)[C@@H](O)C4=C)[C@@H]([C@H]([C@@H]1OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC(=O)CC(C)C.[K].[K] IUCNQFHEWLYECJ-FNAJZLPOSA-L 2913 InChI=1S/C30H46O16S2.2K/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17;;/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2/t16-,17-,18-,19-,20-,21+,23-,24+,25-,26+,28-,29-,30-;;/m1../s1 C09064 cpd05961 MNXM43288 Baliospermin Baliospermin C32H50O8 562 ModelSEED 0 1 0 null 0 -246.15 13.023 26:13.45;29:12.01;27:14.63;19:14.04 17:-3.47;32:-6.08;29:-4.08;26:-3.72;19:-3.25;27:-3.08 null null null CCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]3([C@H]([C@H]1C2(C)C)[C@@H]1O[C@]1(CO)[C@H]([C@]1([C@H]3C=C(C1=O)C)O)O)O JGUYJMIAKPTIAH-MTAILJIJSA-N 2987 InChI=1S/C32H50O8/c1-6-7-8-9-10-11-12-13-14-15-22(34)39-30-17-20(3)31(37)21-16-19(2)25(35)32(21,38)27(36)29(18-33)26(40-29)23(31)24(30)28(30,4)5/h16,20-21,23-24,26-27,33,36-38H,6-15,17-18H2,1-5H3/t20-,21+,23-,24-,26+,27-,29+,30+,31+,32-/m1/s1 C09065 cpd05962 MNXM45185 Cafestol Cafestol C20H28O3 316 ModelSEED 0 1 0 null 0 10000000 10000000 22:15.36;23:13.83 22:-3.03;16:-2.21;23:-3.26 null null null OC[C@@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)c2ccoc2CC1)C DNJVYWXIDISQRD-HWUKTEKMSA-N HMDB35710 3291 InChI=1S/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1 C09066 CPD-16466 cpd05963 MNXM45281 Callicarpone Callicarpone C20H28O4 332 ModelSEED 0 1 0 null 0 -84.24 6.94611 10:14.11;2:16.58;15:19.97 3:-3.68;16:-7.44;10:-3.18 null null null O=C1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C[C@@]1(O[C@@H]1C2=O)C(O)(C)C)C USEISAATSWUIGG-MVHCQYFOSA-N 3321 InChI=1S/C20H28O4/c1-17(2)7-6-8-19(5)13(17)9-12(21)11-10-20(18(3,4)23)16(24-20)15(22)14(11)19/h13,16,23H,6-10H2,1-5H3/t13-,16+,19-,20-/m0/s1 C09067 cpd05964 MNXM45375 Candletoxin A Candletoxin A C35H44O9 608 ModelSEED 0 1 0 null 0 -250.07 9.73877 18:14.07;31:12.79 44:-6.65;16:-7.55;27:-7.09;18:-3.25;31:-3.75;38:-5.94 null null null CC[CH](C(=O)OC[C@]1(C)[C@H]2[C@@]1(OC(=O)Cc1ccccc1)C[C@H]([C@]1([C@H]2C=C(COC(=O)C)C[C@]2([C@H]1C=C(C2=O)C)O)O)C)C RWBRLONUEAWHRE-HBLGUWCISA-N 3352 InChI=1S/C35H44O9/c1-7-20(2)31(39)43-19-32(6)29-26-14-25(18-42-23(5)36)17-33(40)27(13-21(3)30(33)38)35(26,41)22(4)16-34(29,32)44-28(37)15-24-11-9-8-10-12-24/h8-14,20,22,26-27,29,40-41H,7,15-19H2,1-6H3/t20?,22-,26+,27-,29-,32-,33-,34+,35-/m1/s1 C09068 cpd05965 MNXM45695 Carnosol Carnosol C20H26O4 330 ModelSEED 0 1 0 null 0 10000000 10000000 21:12.79;16:8.45 21:-6.05;11:-7.19;16:-6.38 null null null O=C1O[C@@H]2C[C@@H]3[C@]1(CCCC3(C)C)c1c2cc(c(c1O)O)C(C)C XUSYGBPHQBWGAD-PJSUUKDQSA-N HMDB02121 3429 InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3/t13-,14-,20+/m0/s1 C09069 cpd05966 MNXM45745 Caryoptin Caryoptin C26H36O9 492 ModelSEED 0 1 0 null 0 -278.56 7.52597 34:-7.62;23:-3.98;30:-7.19;28:-6.42;8:-3.18;25:-6.84 null null null CC(=O)OC[C@@]12[C@@H](OC(=O)C)C[C@H]([C@]([C@H]1CC[C@H]([C@@]12CO1)OC(=O)C)(C)[C@H]1O[C@H]2[C@@H](C1)C=CO2)C QVORLEZTALRJNW-JYGGJEPESA-N 3443 InChI=1S/C26H36O9/c1-14-10-22(34-17(4)29)25(12-31-15(2)27)19(6-7-20(33-16(3)28)26(25)13-32-26)24(14,5)21-11-18-8-9-30-23(18)35-21/h8-9,14,18-23H,6-7,10-13H2,1-5H3/t14-,18-,19-,20-,21+,22+,23+,24+,25+,26+/m0/s1 C09070 cpd05967 MNXM45753 Cascarillin Cascarillin C22H32O7 408 ModelSEED 0 1 0 null 0 -202.46 3.72339 21:14.11;18:13.45;22:15.02 18:-3.34;15:-7.36;21:-3.23;27:-6.75;29:-3.19;22:-3.2 null null null O=C[C@]1(C[C@H](c2cocc2)O)[C@H](C)[C@H](OC(=O)C)C[C@@]2([C@@H]1CC[C@H]([C@]2(C)O)O)C ZOWKQQIGQBVKSV-BZLLESMPSA-N HMDB36836 3445 InChI=1S/C22H32O7/c1-13-17(29-14(2)24)10-20(3)18(5-6-19(26)21(20,4)27)22(13,12-23)9-16(25)15-7-8-28-11-15/h7-8,11-13,16-19,25-27H,5-6,9-10H2,1-4H3/t13-,16-,17-,18+,19-,20-,21+,22-/m1/s1 C09071 cpd05968 MNXM723671 2,7,11-Cembratrien-4,6-diol 2,7,11-Cembratrien-4,6-diol C20H34O2 306 ModelSEED 0 1 0 null 0 10000000 10000000 19:15.09;13:14.4 19:-2.88;13:-2.97 null null null C/C/1=C\CC/C(=C/[C@H](O)C[C@](/C=C/[C@@H](CC1)C(C)C)(C)O)/C RIVKDDXPCFBMOV-PTDQARIVSA-N 525464;959 InChI=1S/C20H34O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18-19,21-22H,6,8-10,14H2,1-5H3/b12-11+,16-7+,17-13+/t18-,19+,20-/m1/s1 C09072 CPD-18857 cpd05969 MNXM46258 Chasmanthin Chasmanthin C20H22O7 374 ModelSEED 0 1 0 null 0 10000000 10000000 10:11.45 17:-3.59;25:-2.97;10:-4.35;18:-7.72;22:-7.01 null null null O=C1O[C@H](C[C@@]2([C@H]1CC[C@@]1([C@H]2[C@H]2OC(=O)[C@@]1(O)[C@@H]1[C@H]2O1)C)C)c1cocc1 TXOMRNMZLZXJQP-OQDMGONLSA-N 3581 InChI=1S/C20H22O7/c1-18-7-11(9-4-6-24-8-9)25-16(21)10(18)3-5-19(2)14(18)12-13-15(26-13)20(19,23)17(22)27-12/h4,6,8,10-15,23H,3,5,7H2,1-2H3/t10-,11+,12+,13-,14-,15-,18+,19+,20-/m0/s1 C09073 cpd05970 MNXM47214 Clerodendrin A Clerodendrin A C31H42O12 606 ModelSEED 0 1 0 null 0 -380.12 7.60815 21:14.26 38:-6.79;21:-3.12;43:-7.11;28:-6.38;8:-3.18;24:-3.99 null null null CCC(C(=O)O[C@H]1[C@H](O)C[C@H]2[C@@]([C@]31CO3)(COC(=O)C)[C@@H](OC(=O)C)C=C([C@]2(C)[C@H]1O[C@H]2[C@@H](C1)C=CO2)C)(OC(=O)C)C NXKWGKNTUFLKGN-NLDKIVAHSA-N 3741 InChI=1S/C31H42O12/c1-8-28(6,43-19(5)34)27(36)42-25-21(35)13-22-29(7,23-12-20-9-10-37-26(20)41-23)16(2)11-24(40-18(4)33)30(22,14-38-17(3)32)31(25)15-39-31/h9-11,20-26,35H,8,12-15H2,1-7H3/t20-,21-,22-,23+,24+,25+,26+,28-,29+,30+,31-/m1/s1 C09074 cpd05971 MNXM103903 Clerodin Clerodin C24H34O7 434 ModelSEED 0 1 0 null 0 -201.27 7.48247 21:-3.96;25:-6.53;7:-3.1;30:-7.48;24:-7 null null null CC(=O)OC[C@@]12[C@@H](OC(=O)C)C[C@H]([C@]([C@H]1CCC[C@@]12CO1)(C)[C@H]1O[C@H]2[C@@H](C1)C=CO2)C CNIWQELMLPUFOS-NVSXQWMQSA-N 67461;3742 InChI=1S/C24H34O7/c1-14-10-20(30-16(3)26)24(13-28-15(2)25)18(6-5-8-23(24)12-29-23)22(14,4)19-11-17-7-9-27-21(17)31-19/h7,9,14,17-21H,5-6,8,10-13H2,1-4H3/t14-,17-,18-,19+,20+,21+,22+,23+,24+/m1/s1 C09075 cpd05972 MNXM53812 Coleonol Coleonol C22H34O7 410 ModelSEED 0 1 0 null 0 -239.4 9.31198 22:11.87;13:16.46;21:14.74;17:13.91 17:-3.24;23:-8.31;22:-4.16;27:-7.04;11:-3.53;21:-2.98 null null null C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@@H](OC(=O)C)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)O)O OHCQJHSOBUTRHG-KGGHGJDLSA-N 42471 InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1 C09076 cpd05973 MNXM47538 Columbin Columbin C20H22O6 358 ModelSEED 0 1 0 null 0 10000000 10000000 19:11.8 25:-6.98;23:-7.66;3:-3.19;19:-4.2 null null null O=C1O[C@@H](C[C@@]2([C@H]1CC[C@@]1([C@H]2[C@@H]2C=C[C@]1(O)C(=O)O2)C)C)c1cocc1 AALLCALQGXXWNA-QJNFORGASA-N 3829 InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13+,14-,15-,18+,19+,20-/m0/s1 C09077 cpd05974 MNXM47728 Cotylenin F Cotylenin F C33H54O11 626 ModelSEED 0 1 0 null 0 -248.69 5.30783 44:14.75;33:13.87;15:14.28;26:13.39;29:12.65 43:-3.4;26:-3.43;15:-3.22;36:-2.36;44:-3.06;30:-2.87 null null null COC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](C)[C@@H]3CC[C@](C3=C[C@@]3(C2=C(CC3)C(C)C)C)(O)COC)[C@@H]([C@H]([C@@H]1OC([C@H]1CO1)(CO)C)O)O ZLOOJZZIGCIITD-RTZQVEJRSA-N 3902 InChI=1S/C33H54O11/c1-17(2)19-8-10-31(4)12-21-20(9-11-33(21,38)16-40-7)18(3)25(35)29(24(19)31)43-30-27(37)26(36)28(22(42-30)13-39-6)44-32(5,15-34)23-14-41-23/h12,17-18,20,22-23,25-30,34-38H,8-11,13-16H2,1-7H3/b21-12+/t18-,20+,22-,23+,25-,26-,27-,28-,29-,30-,31-,32-,33+/m1/s1 C09078 cpd05975 MNXM47986 Cyathin A3 Cyathin A3 C20H30O3 318 ModelSEED 0 1 0 null 0 -58.43 6.3823 21:14.33;18:16.87;23:15.2 21:-3.03;19:-6.72;23:-2.78 null null null OCC1=CC(=O)[C@]2([C@H](C[C@H]1O)C1=C(CC[C@@]1(CC2)C)C(C)C)C RGROGZCBGZBCAG-XNFNUYLZSA-N 3985 InChI=1S/C20H30O3/c1-12(2)14-5-6-19(3)7-8-20(4)15(18(14)19)10-16(22)13(11-21)9-17(20)23/h9,12,15-16,21-22H,5-8,10-11H2,1-4H3/t15-,16-,19-,20-/m1/s1 C09079 cpd05976 MNXM48755 Daphnetoxin Daphnetoxin C27H30O8 482 ModelSEED 0 1 0 null 0 10000000 10000000 30:14.5;19:12.01;25:13.58 14:-3.43;19:-4.08;25:-3.72;30:-3.08;4:-6.01;16:-4.57 null null null OC[C@]12O[C@H]1[C@H]1[C@H]3OC4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H](C[C@@]3(O4)C(=C)C)C)c1ccccc1 LGEROVMQYFTBDI-FFIGBMOQSA-N 4321 InChI=1S/C27H30O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-10,15,17-18,20-22,28,30-31H,1,11-12H2,2-4H3/t15-,17-,18-,20-,21+,22-,23-,24+,25-,26+,27-/m1/s1 C09080 cpd05977 MNXM39214 7beta,12alpha-Dihydroxykaurenolide 7beta,12alpha-Dihydroxykaurenolide C20H28O4 332 ModelSEED 0 1 0 null 0 10000000 10000000 16:19.35;8:13.83 16:-0.89;24:-7.13;8:-3.31 null null null O[C@H]1C[C@@H]2[C@]3(C[C@H]1C(=C)C3)[C@@H](O)[C@H]1[C@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)O1 OSYJLXUUZYSFTC-OTFYASLDSA-N 2296 InChI=1S/C20H28O4/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3)15(18)14(16(20)22)24-17(19)23/h11-16,21-22H,1,4-9H2,2-3H3/t11-,12+,13+,14-,15+,16+,18+,19-,20+/m1/s1 C09081 cpd05978 MNXM44622 Borreverine Borreverine C32H41N4 481 ModelSEED 1 1 0 null 0 10000000 10000000 7:16.77;22:15.1 31:5.81;22:1.17;9:-5.68;28:10.29 null null null C[NH2+]CCc1c2ccccc2[nH]c1[C@@H]1[C@@H]2[C@@H]([C@@]34[C@]1(CC[NH+]4C)c1ccccc1N3)C=C(CC2(C)C)C PHMBUGRSZKDHNS-QGEDZZHQSA-P 3156 InChI=1S/C32H40N4/c1-20-18-24-27(30(2,3)19-20)28(29-22(14-16-33-4)21-10-6-8-12-25(21)34-29)31-15-17-36(5)32(24,31)35-26-13-9-7-11-23(26)31/h6-13,18,24,27-28,33-35H,14-17,19H2,1-5H3/p+2/t24-,27-,28-,31+,32+/m0/s1 C09082 cpd05979 MNXM44694 Brevicolline Brevicolline C17H19N3 265 ModelSEED 0 1 0 null 0 134.15 2.77053 9:13.38 11:8.9;13:3.84 null null null C[NH+]1CCC[C@H]1c1cnc(c2c1c1ccccc1[nH]2)C DIZAFWUMCZPYGF-HNNXBMFYSA-O 3174 InChI=1S/C17H19N3/c1-11-17-16(12-6-3-4-7-14(12)19-17)13(10-18-11)15-8-5-9-20(15)2/h3-4,6-7,10,15,19H,5,8-9H2,1-2H3/p+1/t15-/m0/s1 C09083 cpd05980 MNXM103306 Brucine Brucine C23H26N2O4 394 ModelSEED 0 1 0 null 0 10000000 10000000 24:-8.22;9:-2.21;23:6.65;26:-7.02;21:-3.31 null null null COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CC[NH+]2[C@H]4C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2 RRKTZKIUPZVBMF-IBTVXLQLSA-O 3193 InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/p+1/t13-,18-,19-,21-,22-,23+/m0/s1 C09084 cpd05981 MNXM45251 Calebassone Calebassone C40H48N4O2 616 ModelSEED 2 1 0 null 0 10000000 10000000 46:12.63;33:12.03 7:-6.69;33:-3.97;46:-3.97 null null null C/C=C\1/C[N@+]2(C)CC[C@@]34[C@@H]2C[C@@H]1[C@@H]1[C@@H]2[C@H](N([C@]31O)c1c4cccc1)[C@@H]1[C@@]3(N2c2ccccc2[C@]23CC[N@@+]3([C@H]2C[C@@H]1/C(=C\C)/C3)C)O HVWCEUHZKLPKRE-VBHUBWESSA-N 3318 InChI=1S/C40H48N4O2/c1-5-23-21-43(3)17-15-37-27-11-7-10-14-30(27)42-36-34-26-20-32-38(16-18-44(32,4)22-24(26)6-2)28-12-8-9-13-29(28)41(40(34,38)46)35(36)33(39(37,42)45)25(23)19-31(37)43/h5-14,25-26,31-36,45-46H,15-22H2,1-4H3/q+2/b23-5-,24-6-/t25-,26-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40+,43-,44-/m0/s1 C09085 cpd05982 MNXM33237 Diterpenoid EF-D Diterpenoid EF-D C27H38O7 474 ModelSEED 0 1 0 null 0 -213.26 9.66504 17:14.07;27:12.79 15:-7.37;17:-3.25;33:-6.8;27:-3.75;30:-5.97 null null null CC[CH](C(=O)O[C@@]12C[C@@H](C)[C@]3([C@H]([C@H]1C2(C)C)C=C(COC(=O)C)C[C@]1([C@H]3C=C(C1=O)C)O)O)C QOSLYAARSBMQOF-NBJLYKDOSA-N 4660 InChI=1S/C27H38O7/c1-8-14(2)23(30)34-26-11-16(4)27(32)19(21(26)24(26,6)7)10-18(13-33-17(5)28)12-25(31)20(27)9-15(3)22(25)29/h9-10,14,16,19-21,31-32H,8,11-13H2,1-7H3/t14?,16-,19+,20-,21-,25-,26+,27-/m1/s1 C09086 cpd05983 MNXM51314 Diterpenoid SP-II Diterpenoid SP-II C20H31O4 335 ModelSEED -1 1 0 null 0 10000000 10000000 23:15.36;18:4.57;24:13.83 23:-3.03;24:-3.26 null null null OC[C@@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)[O-])C MRBLTWPEPGRXQN-INIPNLRTSA-M 4661 InChI=1S/C20H32O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h13-15,21,24H,3-12H2,1-2H3,(H,22,23)/p-1/t13-,14+,15+,17-,18-,19+,20+/m1/s1 C09087 cpd05984 MNXM45282 Callichiline Callichiline C42H48N4O5 688 ModelSEED 0 1 0 null 0 10000000 10000000 51:15.81;26:17.6 26:-1.66;22:-3.12;31:8.46;51:1.49;41:-3.72;2:5.43 null null null COC(=O)[CH]1C[C@@]23CCO[C@H]3[C@]3(C[NH+]4[C@@H]2[C@@]2(C1=Nc1c2cccc1)CC4)C[C@H]1[C@]24[C@@]3(CC[NH+]3[C@H]4[C@@]4(C1)CCO[C@H]4CC3)c1cccc(c1N2)OC AXSFWIGDSYMZQJ-JSVKVMEJSA-P 3322 InChI=1S/C42H48N4O5/c1-48-29-9-5-7-27-31(29)44-42-24-20-37-13-18-50-30(37)10-15-45(35(37)42)17-12-41(27,42)39(21-24)23-46-16-11-40-26-6-3-4-8-28(26)43-32(40)25(33(47)49-2)22-38(34(40)46)14-19-51-36(38)39/h3-9,24,30,34-36,43-44H,10-23H2,1-2H3/p+2/t24-,30-,34-,35-,36+,37+,38-,39+,40-,41-,42-/m0/s1 C09088 cpd05985 MNXM16503 Elaeagnine Elaeagnine C12H14N2 186 ModelSEED 0 1 0 null 0 84.62 2.55373 7:16.39 12:9.1;1:-9.28 null null null C[C@H]1[NH2+]CCc2c1[nH]c1c2cccc1 LPIJOZBIVDCQTE-MRVPVSSYSA-O 3323 InChI=1S/C12H14N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13-14H,6-7H2,1H3/p+1/t8-/m1/s1 C09089 cpd05986 MNXM104842 Enmein Enmein C20H26O6 362 ModelSEED 0 1 0 null 0 10000000 10000000 25:14.62;20:12.27 12:-3.74;24:-7.55;25:-2.97;23:-5.35;20:-3.99 null null null O[C@@H]1OC[C@]23[C@H]1C(C)(C)[C@H](C[C@@H]2OC(=O)[C@]12[C@H]3CC[C@@H](C1)C(=C)C2=O)O MQOJPNKACWKUGI-CDKPERABSA-N 70378;4795 InChI=1S/C20H26O6/c1-9-10-4-5-11-19(7-10,15(9)22)17(24)26-13-6-12(21)18(2,3)14-16(23)25-8-20(11,13)14/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14-,16-,19+,20-/m1/s1 C09090 cpd05987 MNXM37422 Euphorbia factor Ti2 Euphorbia factor Ti2 C32H42O7 538 ModelSEED 0 1 0 null 0 -139.31 7.3863 17:19.22;27:16.96;13:13.97 27:-1.94;16:-7.24;22:-5.11;30:-6.62;13:-3.25 null null null CCC/C=C/C=C/C=C\C(=O)O[C@@]12[C@H](OC(=O)C)[C@@H](C)[C@]3([C@H]([C@H]1C2(C)C)C=C(CO)C[C@H]1[C@H]3C=C(C1=O)C)O HZIPPZZEKIZPCY-PYANXVGJSA-N 4941 InChI=1S/C32H42O7/c1-7-8-9-10-11-12-13-14-26(35)39-32-28(30(32,5)6)25-17-22(18-33)16-23-24(15-19(2)27(23)36)31(25,37)20(3)29(32)38-21(4)34/h9-15,17,20,23-25,28-29,33,37H,7-8,16,18H2,1-6H3/b10-9+,12-11+,14-13-/t20-,23+,24-,25+,28-,29-,31+,32-/m1/s1 C09091 cpd05988 MNXM53319 Ferruginol Ferruginol C20H30O 286 ModelSEED 0 1 0 null 0 4.41 3.71107 15:10.8 15:-5.2 null null null CC(c1cc2CC[C@@H]3[C@](c2cc1O)(C)CCCC3(C)C)C QXNWVJOHUAQHLM-AZUAARDMSA-N 78274;5045 InChI=1S/C20H30O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h11-13,18,21H,6-10H2,1-5H3/t18-,20+/m0/s1 C09092 CPD-16534 cpd05989 MNXM54073 Fusicoccin H Fusicoccin H C26H42O8 482 ModelSEED 0 1 0 null 0 -206.53 4.442 28:12.63;29:17.79;34:15.22;33:13.43;32:14.67;15:14.05 28:-3.74;32:-3.51;15:-3.22;33:-3.49;34:-2.9;29:-1.58 null null null OC[C@H]1CC[C@@H]2C1=C[C@@]1(C)CCC(=C1[C@H]([C@@H]([C@@H]2C)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(C)C FQPATHNUIPAADA-BXJVKJQWSA-N 5200 InChI=1S/C26H42O8/c1-12(2)15-7-8-26(4)9-17-14(10-27)5-6-16(17)13(3)20(29)24(19(15)26)34-25-23(32)22(31)21(30)18(11-28)33-25/h9,12-14,16,18,20-25,27-32H,5-8,10-11H2,1-4H3/b17-9-/t13-,14-,16+,18-,20-,21-,22+,23-,24-,25-,26-/m1/s1 C09093 CPD-16840 cpd05990 MNXM2235 Geranylgeraniol Geranylgeraniol C20H34O 290 ModelSEED 0 1 0 null 0 65.59 2.02767 18:16.33 18:-2.22 null null null OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C OJISWRZIEWCUBN-QIRCYJPOSA-N 24229;46762;18633;5334 InChI=1S/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3/b18-11+,19-13+,20-15+ C09094 CPD-9087 cpd05991 MNXM55509 Gnidicin Gnidicin C36H36O10 628 ModelSEED 0 1 0 null 0 10000000 10000000 30:14.5;19:12.01;25:13.58 14:-3.44;4:-6.02;16:-4.59;19:-4.08;25:-3.72;30:-3.08 null null null OC[C@]12O[C@H]1[C@H]1[C@H]3OC4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)/C=C/c1ccccc1)C)c1ccccc1 OTTFLYUONKAFGT-OYSGWTEZSA-N 5512 InChI=1S/C36H36O10/c1-19(2)34-28(42-25(38)16-15-22-11-7-5-8-12-22)21(4)35-24-17-20(3)27(39)33(24,41)31(40)32(18-37)29(43-32)26(35)30(34)44-36(45-34,46-35)23-13-9-6-10-14-23/h5-17,21,24,26,28-31,37,40-41H,1,18H2,2-4H3/b16-15+/t21-,24-,26+,28-,29+,30-,31-,32+,33-,34+,35+,36?/m1/s1 C09095 cpd05992 MNXM55511 Gnididin Gnididin C37H44O10 648 ModelSEED 0 1 0 null 0 10000000 10000000 34:14.5;19:12.01;26:13.58 16:-3.44;4:-6.02;14:-4.59;19:-4.08;26:-3.72;34:-3.08 null null null CCCCC/C=C/C=C/C(=O)O[C@@H]1[C@@H](C)[C@@]23OC4(O[C@]1(C(=C)C)[C@@H]([C@@H]2[C@@H]1O[C@@]1([C@H]([C@]1([C@H]3C=C(C1=O)C)O)O)CO)O4)c1ccccc1 OBYWPUMYSJSSFH-GCWWINTLSA-N 5514 InChI=1S/C37H44O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h10-19,23,25,27,29-32,38,41-42H,2,6-9,20H2,1,3-5H3/b11-10+,18-15+/t23-,25-,27+,29-,30+,31-,32-,33+,34-,35+,36+,37?/m1/s1 C09096 cpd05993 MNXM30086 Calycanthidine Calycanthidine C23H28N4 360 ModelSEED 0 1 0 null 0 138.19 7.15045 16:16.36 17:6.56;16:1.19;12:5.92;11:-0.88 null null null CN1CC[C@]2([C@@H]1Nc1c2cccc1)[C@@]12CC[NH+]([C@@H]2N(c2c1cccc2)C)C GSQUXSFTXJRLQJ-LUKWVAJMSA-O HMDB30281 3332;38970 InChI=1S/C23H28N4/c1-25-14-12-22(16-8-4-6-10-18(16)24-20(22)25)23-13-15-26(2)21(23)27(3)19-11-7-5-9-17(19)23/h4-11,20-21,24H,12-15H2,1-3H3/p+1/t20-,21-,22+,23+/m1/s1 C09097 cpd05994 MNXM45417 Canthin-6-one Canthin-6-one C14H8N2O 220 ModelSEED 0 1 0 null 0 10000000 10000000 10:3.75 null null null O=c1ccc2c3n1c1ccccc1c3ccn2 ZERVJPYNQLONEK-UHFFFAOYSA-N 3363 InChI=1S/C14H8N2O/c17-13-6-5-11-14-10(7-8-15-11)9-3-1-2-4-12(9)16(13)14/h1-8H C09098 cpd05995 MNXM5242 Prunin Prunin C21H22O10 434 ModelSEED 0 1 0 null 0 -272.29 3.10658 28:13.53;31:15.05;29:14.54;17:9.34;30:12.65;19:10.07 30:-3.74;29:-3.51;28:-3.49;22:-4.11;19:-3.81;31:-2.9 null null null OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O DLIKSSGEMUFQOK-SFTVRKLSSA-N 28327;25485;7484 InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1 C09099 NARINGENIN-7-O-BETA-D-GLUCOSIDE cpd05996 MNXM45472 Caracurine V Caracurine V C38H40N4O2 584 ModelSEED 0 1 0 null 0 10000000 10000000 20:7.61;18:-3.4;42:7.01;7:-7.97;29:-9.93;40:-4.03 null null null C1C=C2C[NH+]3CC[C@]45[C@@H]6[C@H]([C@@H](O1)N1c7ccccc7[C@]78[C@@H]1[C@@H]1[C@H](N6c6c5cccc6)OCC=C5[C@@H]1C[C@@H]8[NH+](CC7)C5)[C@H]2C[C@H]34 CIRUUTNLDXXBKU-HCKBHOMASA-P 3382 InChI=1S/C38H40N4O2/c1-3-7-27-25(5-1)37-11-13-39-19-21-10-16-44-36-31(23(21)17-29(37)39)33(37)41(27)35-32-24-18-30-38(12-14-40(30)20-22(24)9-15-43-35)26-6-2-4-8-28(26)42(36)34(32)38/h1-10,23-24,29-36H,11-20H2/p+2/t23-,24-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+/m0/s1 C09100 cpd05997 MNXM55510 Gnididilatin Gnididilatin C37H48O10 652 ModelSEED 0 1 0 null 0 10000000 10000000 33:14.5;19:12.01;26:13.58 14:-4.48;16:-3.42;19:-4.08;26:-3.72;4:-5.97;33:-3.08 null null null CCCCCCCCCC12O[C@H]3[C@](O1)(C(=C)C)[C@@H]([C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)OC(=O)c1ccccc1 MAKBJYBPYTYDBJ-OMLIOTFFSA-N 5513 InChI=1S/C37H48O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h12-14,16-17,19,23,25-26,28-30,32,38,41-42H,2,6-11,15,18,20H2,1,3-5H3/t23-,25-,26+,28-,29+,30-,32-,33+,34?,35-,36+,37+/m1/s1 C09101 cpd05998 MNXM55512 Gniditrin Gniditrin C37H42O10 646 ModelSEED 0 1 0 null 0 10000000 10000000 34:14.5;19:12.01;26:13.58 16:-3.44;4:-6.02;14:-4.59;19:-4.08;26:-3.72;34:-3.08 null null null CCC/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](C)[C@@]23OC4(O[C@]1(C(=C)C)[C@@H]([C@@H]2[C@@H]1O[C@@]1([C@H]([C@]1([C@H]3C=C(C1=O)C)O)O)CO)O4)c1ccccc1 NEIGQRKMHFDLTK-YUPNYMRISA-N 5515 InChI=1S/C37H42O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h8-19,23,25,27,29-32,38,41-42H,2,6-7,20H2,1,3-5H3/b9-8+,11-10+,18-15+/t23-,25-,27+,29-,30+,31-,32-,33+,34-,35+,36+,37?/m1/s1 C09102 cpd05999 MNXM55672 Grayanotoxin I Grayanotoxin I C22H36O7 412 ModelSEED 0 1 0 null 0 10000000 10000000 29:14.51;14:15.32;27:14.87;19:14.1;22:13.18 14:-3.21;19:-3.54;27:-2.93;22:-2.97;29:-3.04;16:-7 null null null CC(=O)O[C@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@]1([C@H]([C@]3(C)O)C[C@@H](C1(C)C)O)O)C[C@@]2(C)O NXCYBYJXCJWMRY-VGBBEZPXSA-N 5542 InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12-,13+,14+,15+,16-,17-,19-,20-,21+,22+/m1/s1 C09103 cpd06000 MNXM55852 Hallactone A Hallactone A C19H22O6 346 ModelSEED 0 1 0 null 0 10000000 10000000 17:13.66 25:-7.37;9:-3.28;17:-3.39;20:-6.75 null null null O=c1oc(C(C)C)c2c(c1)[C@@]1(C)[C@H]3O[C@H]3[C@@H]([C@]3([C@@H]1[C@@H](C2)OC3=O)C)O WXJASYTWXBVSQZ-UOMNFSLCSA-N 5606 InChI=1S/C19H22O6/c1-7(2)12-8-5-10-14-18(3,9(8)6-11(20)24-12)16-13(25-16)15(21)19(14,4)17(22)23-10/h6-7,10,13-16,21H,5H2,1-4H3/t10-,13+,14-,15+,16+,18-,19-/m1/s1 C09104 cpd06001 MNXM55853 Hallactone B Hallactone B C20H24O9S 440 ModelSEED 0 1 0 null 0 10000000 10000000 8:19.63;17:13.5 20:-6.88;4:-3.76;24:-3.05;17:-3.46;30:-7.49 null null null O=C1O[C@H]([C@](CS(=O)(=O)C)(O)C)[C@@]23C(=C1)[C@@]1(C)C[C@@H]4O[C@@H]4[C@]4([C@@H]1[C@@H]([C@H]3O2)OC4=O)C AVQGMZMZZORTNF-KTFIAZJISA-N 5607 InChI=1S/C20H24O9S/c1-17-6-8-13(26-8)19(3)12(17)11(28-16(19)22)14-20(29-14)9(17)5-10(21)27-15(20)18(2,23)7-30(4,24)25/h5,8,11-15,23H,6-7H2,1-4H3/t8-,11-,12+,13-,14+,15+,17+,18-,19+,20-/m0/s1 C09105 cpd06002 MNXM45478 Carapanaubine Carapanaubine C23H28N2O6 428 ModelSEED 0 1 0 null 0 -121.34 4.62959 10:12.41 6:7.65;24:-7.55;20:-6.53;26:-5.92;29:-8.83;10:-0.79 null null null COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]1[NH+](C2)CC[C@@]21C(=O)Nc1c2cc(OC)c(c1)OC)C QIZNWMMOECVGAP-GHTUMPRVSA-O 3384 InChI=1S/C23H28N2O6/c1-12-14-10-25-6-5-23(20(25)7-13(14)15(11-31-12)21(26)30-4)16-8-18(28-2)19(29-3)9-17(16)24-22(23)27/h8-9,11-14,20H,5-7,10H2,1-4H3,(H,24,27)/p+1/t12-,13-,14-,20-,23+/m0/s1 C09106 cpd06003 MNXM5658 Catharanthine Catharanthine C21H25N2O2 337 ModelSEED 1 1 0 null 0 10000000 10000000 8:16.37 15:-9.38;23:-7.64;18:7.99 null null null CCC1=C[CH]2C[NH+]3[C@H]1[C@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)cccc2 CMKFQVZJOWHHDV-BTSGLNRLSA-O 3469 InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/p+1/t13?,19-,21-/m1/s1 C09107 CPD-7859 cpd06004 MNXM105610 Huratoxin Huratoxin C34H48O8 584 ModelSEED 0 1 0 null 0 10000000 10000000 29:14.5;19:12.01;25:13.58 16:-4.56;14:-3.43;19:-4.08;25:-3.72;4:-6;29:-3.08 null null null CCCCCCCCC/C=C/C=C/C12O[C@H]3[C@@](O1)(C[C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)C(=C)C VWGORPXMXKBHER-AOFVMEEQSA-N 70549;5771 InChI=1S/C34H48O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-32-40-27-25-28-31(20-35,39-28)29(37)33(38)24(18-22(4)26(33)36)34(25,42-32)23(5)19-30(27,41-32)21(2)3/h14-18,23-25,27-29,35,37-38H,2,6-13,19-20H2,1,3-5H3/b15-14+,17-16+/t23-,24-,25-,27-,28+,29-,30-,31+,32+,33-,34+/m1/s1 C09108 cpd06005 MNXM56961 Hymatoxin A Hymatoxin A C20H29O7S 413 ModelSEED -1 1 0 null 0 10000000 10000000 13:13.72;25:-1.64 28:-7.13;13:-3.36 null null null O=C1O[C@H]2[C@H]3[C@]1(C)CCC[C@]3(C)[C@@]1(C(=C2)C[C@@](CC1)(C)CCOS(=O)(=O)[O-])O ITEVFNFZADKMQH-QBUATURESA-M 5822 InChI=1S/C20H30O7S/c1-17(9-10-26-28(23,24)25)7-8-20(22)13(12-17)11-14-15-18(2,16(21)27-14)5-4-6-19(15,20)3/h11,14-15,22H,4-10,12H2,1-3H3,(H,23,24,25)/p-1/t14-,15+,17-,18+,19+,20-/m1/s1 C09109 cpd06006 MNXM57390 Ineketone Ineketone C20H30O3 318 ModelSEED 0 1 0 null 0 -54.52 6.40625 11:14.69;13:17.53;14:13.9 14:-3.24;16:-5.64;11:-2.98 null null null C=C[C@]1(C)C[C@H](O)[C@@]2(C(=C1)C(=O)C[C@]1([C@H]2CCCC1(C)C)O)C BWRPYSJNBVBIRP-FLFBIERCSA-N HMDB36698 5920 InChI=1S/C20H30O3/c1-6-18(4)10-13-14(21)11-20(23)15(8-7-9-17(20,2)3)19(13,5)16(22)12-18/h6,10,15-16,22-23H,1,7-9,11-12H2,2-5H3/t15-,16-,18-,19+,20+/m0/s1 C09110 cpd06007 MNXM105737 Inflexin Inflexin C24H32O7 432 ModelSEED 0 1 0 null 0 10000000 10000000 4:17.26;13:14.88 13:-2.85;27:-6.65;24:-7.16;14:-7.72;31:-5.12 null null null CC(=O)O[C@@H]1C[C@H](OC(=O)C)C([C@@H]2[C@]1(C)[C@@H]1[C@H](O)C[C@@H]3C[C@@]1(CC2=O)C(=O)C3=C)(C)C LSJBRRZMOVGSIZ-XRBPMINJSA-N 66075 InChI=1S/C24H32O7/c1-11-14-7-16(30-12(2)25)20-23(6)17(28)8-18(31-13(3)26)22(4,5)19(23)15(27)10-24(20,9-14)21(11)29/h14,16-20,28H,1,7-10H2,2-6H3/t14-,16+,17+,18+,19-,20+,23-,24+/m1/s1 C09111 cpd06008 MNXM57397 Ingenol Ingenol C20H28O5 348 ModelSEED 0 1 0 null 0 10000000 10000000 15:13.75;9:18.65;23:15.23;16:14.5;8:12.47 10:-7.76;16:-3.5;23:-2.78;8:-3.85;15:-3.52 null null null OCC1=C[C@@H]2[C@@H]3[C@H](C3(C)C)C[C@H]([C@]3([C@@]([C@@H]1O)(O)[C@@H](O)C(=C3)C)C2=O)C VEBVPUXQAPLADL-POYOOMFHSA-N 5922 InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12+,13-,14+,15+,16-,19+,20-/m1/s1 C09112 cpd06009 MNXM57398 Ingenol 3,20-dibenzoate Ingenol 3,20-dibenzoate C34H36O7 556 ModelSEED 0 1 0 null 0 10000000 10000000 16:14.13;8:12.51;9:19.48 10:-7.87;8:-3.86;31:-6.58;25:-7.13;16:-3.52 null null null O=C(c1ccccc1)OCC1=C[C@@H]2[C@@H]3[C@H](C3(C)C)C[C@H]([C@]3([C@@]([C@@H]1O)(O)[C@@H](OC(=O)c1ccccc1)C(=C3)C)C2=O)C GIMKEHNOTHXONN-NXBFFCPZSA-N 5923 InChI=1S/C34H36O7/c1-19-17-33-20(2)15-25-26(32(25,3)4)24(28(33)36)16-23(18-40-30(37)21-11-7-5-8-12-21)27(35)34(33,39)29(19)41-31(38)22-13-9-6-10-14-22/h5-14,16-17,20,24-27,29,35,39H,15,18H2,1-4H3/t20-,24+,25-,26+,27-,29+,33+,34+/m1/s1 C09113 cpd06010 MNXM57549 Inumakilactone A glycoside Inumakilactone A glycoside C24H30O13 526 ModelSEED 0 1 0 null 0 10000000 10000000 37:15.21;36:13.85;32:13.33;35:14.63;29:12.61 35:-3.51;29:-3.39;36:-3.49;4:-3.64;37:-2.9;21:-3.06 null null null OC[C@H]1O[C@@H](O[C@H]([C@H]2OC(=O)C=C3[C@]42O[C@@H]4[C@H]2OC(=O)[C@@]4([C@H]2[C@]3(C)[C@@H]2O[C@@H]2[C@@H]4O)C)C)[C@@H]([C@H]([C@@H]1O)O)O QGWDZDZECYBAPW-KPCMHIKZSA-N 5944 InChI=1S/C24H30O13/c1-6(32-20-12(29)11(28)10(27)7(5-25)33-20)17-24-8(4-9(26)34-17)22(2)15-13(19(24)37-24)36-21(31)23(15,3)16(30)14-18(22)35-14/h4,6-7,10-20,25,27-30H,5H2,1-3H3/t6-,7+,10+,11-,12+,13-,14+,15+,16-,17+,18+,19+,20+,22+,23+,24+/m0/s1 C09114 cpd06011 MNXM57915 Isodomedin Isodomedin C22H32O6 392 ModelSEED 0 1 0 null 0 10000000 10000000 10:14.47;8:13.93;17:14.98 10:-3.02;27:-5.43;17:-2.97;8:-3.14;24:-7.02 null null null CC(=O)O[C@H]1C[C@H](O)[C@@]2([C@@H](C1(C)C)C[C@H]([C@@]13[C@H]2CC[C@H]([C@H]3O)C(=C)C1=O)O)C DHKJGTMHEVCMKJ-NWWLGSBGSA-N 6003 InChI=1S/C22H32O6/c1-10-12-6-7-13-21(5)14(8-16(25)22(13,18(10)26)19(12)27)20(3,4)17(9-15(21)24)28-11(2)23/h12-17,19,24-25,27H,1,6-9H2,2-5H3/t12-,13-,14+,15-,16+,17-,19+,21-,22-/m0/s1 C09115 cpd06012 MNXM42526 Archangelicin Archangelicin C24H26O7 426 ModelSEED 0 1 0 null 0 -161.91 3.27366 26:-7.07;4:-6.69;8:-7.52;23:-6.23 null null null C/C=C(\C(=O)O[C@@H]1c2c(O[CH]1C(OC(=O)/C(=C\C)/C)(C)C)ccc1c2oc(=O)cc1)/C CRQDVOOXGMAUAP-WSRXYXLGSA-N HMDB30845 2808 InChI=1S/C24H26O7/c1-7-14(4)23(27)31-24(5,6)22-21(30-18(26)12-13(2)3)19-16(28-22)10-8-15-9-11-17(25)29-20(15)19/h7-12,21-22H,1-6H3/b14-7+/t21-,22?/m1/s1 C09116 cpd06013 MNXM57917 Isodonal Isodonal C22H28O7 404 ModelSEED 0 1 0 null 0 10000000 10000000 15:14.95;4:13.81 21:-7.76;29:-6.68;15:-2.86;19:-7.19;23:-5.34 null null null O=C[C@@H]1C(C)(C)CC[C@H]2[C@@]1(COC(=O)C)[C@@H]1[C@@H](O)C[C@H]3C[C@@]1(C(=O)O2)C(=O)C3=C QKDLQFSLLCQTOH-MVVUPFSZSA-N 6004 InChI=1S/C22H28O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)29-16-5-6-20(3,4)15(9-23)22(16,17)10-28-12(2)24/h9,13-17,25H,1,5-8,10H2,2-4H3/t13-,14+,15-,16+,17-,21+,22+/m1/s1 C09117 cpd06014 MNXM6302 Isopimaric acid Isopimaric acid C20H29O2 301 ModelSEED -1 1 0 null 0 -11.31 4.05687 19:4.8 null null null C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)[O-])C1 MXYATHGRPJZBNA-KRFUXDQASA-M HMDB36811 58924;6039 InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/p-1/t15-,16+,18-,19+,20+/m0/s1 C09118 CPD-8729 cpd06015 MNXM58528 Jatrophatrione Jatrophatrione C20H26O3 314 ModelSEED 0 1 0 null 0 10000000 10000000 7:19.02 18:-4.7;11:-7.44;9:-8.44 null null null C[C@H]1CC2=C(C1)C(=O)[C@]1(C)C(=O)CC([C@H]1CC(=O)C(=C2)C)(C)C TYBGBKQPLBAYQG-CJIMKZOCSA-N 6085 InChI=1S/C20H26O3/c1-11-6-13-8-12(2)15(21)9-16-19(3,4)10-17(22)20(16,5)18(23)14(13)7-11/h6,8,11,14,16H,7,9-10H2,1-5H3/b12-8-/t11-,14-,16+,20-/m0/s1 C09119 cpd06016 MNXM58529 Jatrophone Jatrophone C20H24O3 312 ModelSEED 0 1 0 null 0 10000000 10000000 11:-9.42;17:-4.71;6:-6.55 null null null C[C@H]1C=C2[C@@]3(C1)OC(=C(C3=O)C)CC(C=CC(=O)C(=C2)C)(C)C MJNNONLDVCCGCA-ZQHAHMAHSA-N 6086 InChI=1S/C20H24O3/c1-12-8-15-9-13(2)16(21)6-7-19(4,5)11-17-14(3)18(22)20(15,10-12)23-17/h6-9,12H,10-11H2,1-5H3/b7-6+,13-9-/t12-,20+/m0/s1 C09120 cpd06017 MNXM58553 Jodrellin A Jodrellin A C22H30O6 390 ModelSEED 0 1 0 null 0 10000000 10000000 27:-6.87;20:-3.69;3:-3.03;11:-4.23;23:-7.56 null null null CC(=O)O[C@H]1C[C@@H](C)[C@]([C@@H]2C31[C@@H](OC(=O)C)O[C@@H](C2)C[C@]13OC1)(C)[C@@H]1C[C@@H]2[C@H](O1)OC=C2 CEUOLEQPGHORRY-HKIGURNISA-N 6091 InChI=1S/C24H32O8/c1-12-7-19(29-13(2)25)24-17(22(12,4)18-8-15-5-6-27-20(15)32-18)9-16(10-23(24)11-28-23)31-21(24)30-14(3)26/h5-6,12,15-21H,7-11H2,1-4H3/t12-,15-,16-,17-,18+,19+,20+,21+,22+,23+,24?/m1/s1 C09121 cpd06018 MNXM58935 Kansuinine B Kansuinine B C38H42O14 722 ModelSEED 0 1 0 null 0 10000000 10000000 9:13.01;17:14.01;36:12.43;10:14.77 27:-3.21;17:-3.54;36:-3.8;9:-3.7;44:-7.21;31:-6.61 null null null CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3ccccc3)C(=C)[C@H](OC(=O)c3ccccc3)[C@@H](O)C(=O)C([C@H]3[C@H]([C@@H](C(=O)[C@]2([C@H]([C@@]1(C)O)O)OC(=O)C)C)O3)(C)C JFOILMZFESGPDU-GXRLDEOZSA-N 6111 InChI=1S/C38H42O14/c1-18-26(50-33(44)22-14-10-8-11-15-22)24-31(48-20(3)39)37(7,47)35(46)38(24,52-21(4)40)29(42)19(2)28-32(49-28)36(5,6)30(43)25(41)27(18)51-34(45)23-16-12-9-13-17-23/h8-17,19,24-28,31-32,35,41,46-47H,1H2,2-7H3/t19-,24-,25+,26-,27-,28-,31+,32+,35-,37-,38+/m0/s1 C09122 cpd06019 MNXM42918 Athamantin Athamantin C24H30O7 430 ModelSEED 0 1 0 null 0 -202.41 3.08631 25:-6.31;4:-7.19;28:-6.8;11:-7.65 null null null CC(CC(=O)O[C@@H]1c2c(O[C@@H]1C(OC(=O)CC(C)C)(C)C)ccc1c2oc(=O)cc1)C KPLBOWKEQXYXSD-PKTZIBPZSA-N 2905 InChI=1S/C24H30O7/c1-13(2)11-18(26)30-22-20-16(9-7-15-8-10-17(25)29-21(15)20)28-23(22)24(5,6)31-19(27)12-14(3)4/h7-10,13-14,22-23H,11-12H2,1-6H3/t22-,23+/m1/s1 C09123 cpd06020 MNXM35213 2-Ketoepimanool 2-Ketoepimanool C20H32O2 304 ModelSEED 0 1 0 null 0 6.24 4.05282 21:18.33 17:-7.37;21:-1.34 null null null C=C[C@](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CC(=O)CC2(C)C)(O)C UPIJHQOLJKUYGG-RAUXBKROSA-N 1182 InChI=1S/C20H32O2/c1-7-19(5,22)11-10-16-14(2)8-9-17-18(3,4)12-15(21)13-20(16,17)6/h7,16-17,22H,1-2,8-13H2,3-6H3/t16-,17-,19+,20+/m0/s1 C09124 cpd06021 MNXM59792 Lathyrol Lathyrol C20H30O4 334 ModelSEED 0 1 0 null 0 10000000 10000000 7:12.82;11:14.1;9:14.83 13:-5.58;11:-3.16;7:-3.74;9:-3 null null null C=C1CC[C@H]2[C@H](C2(C)C)C=C(C(=O)[C@@]2([C@@H]([C@@H]1O)[C@@H](O)[C@H](C2)C)O)C SDBITTRHSROXCY-OKFBFAQVSA-N 6386 InChI=1S/C20H30O4/c1-10-6-7-13-14(19(13,4)5)8-11(2)18(23)20(24)9-12(3)17(22)15(20)16(10)21/h8,12-17,21-22,24H,1,6-7,9H2,2-5H3/b11-8+/t12-,13-,14+,15-,16+,17-,20+/m0/s1 C09125 cpd06022 MNXM3602 Genistin Genistin C21H20O10 432 ModelSEED 0 1 0 null 0 -266.52 3.10513 31:15.2;29:13.53;19:9.94;17:8.91;30:12.65;28:14.6 30:-3.74;28:-3.51;19:-3.83;29:-3.49;22:-4.11;31:-2.9 null null null OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O ZCOLJUOHXJRHDI-CMWLGVBASA-M HMDB33988 27514;24205;5303;91655 InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/p-1/t15-,18-,19+,20-,21-/m1/s1 C09126 CPD-3421 cpd06023 MNXM61075 Mancinellin Mancinellin C36H52O8 612 ModelSEED 0 1 0 null 0 -183.78 13.1253 36:13.45;38:12.01;44:14.63;30:14.04 27:-3.47;40:-6.05;38:-4.08;36:-3.72;30:-3.25;44:-3.08 null null null CCCCCCCCC/C=C/C=C/C=C/C(=O)O[C@@]12C[C@@H](C)[C@]3([C@H]([C@H]1C2(C)C)[C@@H]1O[C@]1(CO)[C@H]([C@]1([C@H]3C=C(C1=O)C)O)O)O NEZVVESVXBEHTR-YYHKZOSKSA-N 6679 InChI=1S/C36H52O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(38)43-34-21-24(3)35(41)25-20-23(2)29(39)36(25,42)31(40)33(22-37)30(44-33)27(35)28(34)32(34,4)5/h14-20,24-25,27-28,30-31,37,40-42H,6-13,21-22H2,1-5H3/b15-14+,17-16+,19-18+/t24-,25+,27-,28-,30+,31-,33+,34+,35+,36-/m1/s1 C09127 cpd06024 MNXM61188 Marrubiin Marrubiin C20H28O4 332 ModelSEED 0 1 0 null 0 10000000 10000000 10:14.12 24:-7.12;21:-2.48;10:-3.18 null null null C[C@@H]1C[C@H]2OC(=O)[C@@]3([C@H]2[C@]([C@@]1(O)CCc1cocc1)(C)CCC3)C HQLLRHCTVDVUJB-OBHOOXMTSA-N 6696 InChI=1S/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3/t13-,15-,16+,18+,19+,20-/m1/s1 C09128 cpd06025 MNXM45838 Catharine Catharine C46H54N4O10 822 ModelSEED 0 1 0 null 0 10000000 10000000 18:15.22;53:19.5;36:11.34 25:4.89;50:-7.12;48:-8.35;13:0.28;36:-4.4;27:-0.39 null null null O=CN1CCc2c3ccccc3[nH]c2[C@@](CC(=O)CC(=C1)CC)(C(=O)OC)c1cc2c(cc1OC)N([C@@H]1[C@@]32CC[NH+]2[C@H]3[C@@](CC)(C=CC2)[C@H]([C@]1(O)C(=O)OC)OC(=O)C)C KLFYPJRLOIHTCM-CIJHUGPSSA-O 3470 InChI=1S/C46H54N4O10/c1-8-28-21-29(53)24-45(41(54)58-6,37-31(15-19-49(25-28)26-51)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)57-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(60-27(3)52)46(39,56)42(55)59-7/h10-14,16,22-23,25-26,38-40,47,56H,8-9,15,17-21,24H2,1-7H3/p+1/b28-25-/t38-,39+,40+,43+,44+,45-,46-/m0/s1 C09129 cpd06026 MNXM45930 Ceceline Ceceline C19H16N2O2 304 ModelSEED 0 1 0 null 0 70.64 2.87495 23:9.98;6:13.61 23:-5.47;11:5.64;16:-6.59 null null null COc1ccc2c(c1)c1ccnc(c1[nH]2)Cc1ccc(cc1)O BHOQLEQHXKFSAO-UHFFFAOYSA-N 3477 InChI=1S/C19H16N2O2/c1-23-14-6-7-17-16(11-14)15-8-9-20-18(19(15)21-17)10-12-2-4-13(22)5-3-12/h2-9,11,21-22H,10H2,1H3 C09130 cpd06027 MNXM10913 Chanoclavine-I Chanoclavine-I C16H21N2O 257 ModelSEED 1 1 0 null 0 10000000 10000000 3:17.05;19:15.1 7:10.34;19:-2.76;1:-5.46 null null null C[NH2+][C@@H]1Cc2c[nH]c3c2c([C@H]1/C=C(/CO)\C)ccc3 SAHHMCVYMGARBT-HEESEWQSSA-O 3576;72949 InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/p+1/b10-6+/t13-,15-/m1/s1 C09131 CPD-12356 cpd06028 MNXM61192 Mascaroside Mascaroside C26H36O11 524 ModelSEED 0 1 0 null 0 10000000 10000000 15:14.89;37:14.16;10:12.5;13:14.55;3:13.06;14:13.58 3:-3.59;37:-3.4;13:-3.51;14:-3.49;15:-2.9;28:-2.84 null null null OC[C@H]1O[C@@H](OC[C@]2(O)[C@@H]3C[C@@H]([C@@H]4[C@]([C@H]2O)(C3)CC[C@H]2[C@@]4(C)CC(=O)c3c2cco3)O)[C@@H]([C@H]([C@@H]1O)O)O SJBDVPKAXKLGPV-UKNYEQEFSA-N HMDB35603 6697 InChI=1S/C26H36O11/c1-24-8-15(29)20-12(3-5-35-20)13(24)2-4-25-7-11(6-14(28)21(24)25)26(34,23(25)33)10-36-22-19(32)18(31)17(30)16(9-27)37-22/h3,5,11,13-14,16-19,21-23,27-28,30-34H,2,4,6-10H2,1H3/t11-,13-,14+,16-,17-,18+,19-,21+,22-,23-,24-,25-,26+/m1/s1 C09132 cpd06029 MNXM46297 (-)-Chimonanthine (-)-Chimonanthine C22H26N4 346 ModelSEED 0 1 0 null 0 125.92 7.07214 11:16.36;16:16.36 11:0.71;12:6.61;17:5.96;16:1.49 null null null C[NH+]1CC[C@@]2([C@H]1Nc1c2cccc1)[C@@]12CCN([C@@H]1Nc1c2cccc1)C HOYXPMHLHJOGHD-UHFFFAOYSA-O HMDB30280 38955;87 InChI=1S/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/p+1 C09133 cpd06030 MNXM62003 Mezerein Mezerein C38H38O10 654 ModelSEED 0 1 0 null 0 10000000 10000000 34:14.5;19:12.01;26:13.58 16:-3.44;4:-6.02;14:-4.59;19:-4.08;26:-3.72;34:-3.08 null null null OC[C@]12O[C@H]1[C@H]1[C@H]3OC4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)/C=C/C=C/c1ccccc1)C)c1ccccc1 DLEDLHFNQDHEOJ-HBJWEEFJSA-N 6918 InChI=1S/C38H38O10/c1-21(2)36-30(44-27(40)18-12-11-15-24-13-7-5-8-14-24)23(4)37-26-19-22(3)29(41)35(26,43)33(42)34(20-39)31(45-34)28(37)32(36)46-38(47-36,48-37)25-16-9-6-10-17-25/h5-19,23,26,28,30-33,39,42-43H,1,20H2,2-4H3/b15-11+,18-12+/t23-,26-,28+,30-,31+,32-,33-,34+,35-,36+,37+,38?/m1/s1 C09134 cpd06031 MNXM62507 Montanin Montanin C32H48O8 560 ModelSEED 0 1 0 null 0 10000000 10000000 29:14.5;19:12.01;25:13.58 14:-3.42;19:-4.08;25:-3.72;4:-5.96;29:-3.08;16:-4.46 null null null CCCCCCCCCCCC12O[C@H]3[C@@](O1)(C[C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)C(=C)C SNFRINMTRPQQLE-JQWAAABSSA-N 6989 InChI=1S/C32H48O8/c1-6-7-8-9-10-11-12-13-14-15-30-38-25-23-26-29(18-33,37-26)27(35)31(36)22(16-20(4)24(31)34)32(23,40-30)21(5)17-28(25,39-30)19(2)3/h16,21-23,25-27,33,35-36H,2,6-15,17-18H2,1,3-5H3/t21-,22-,23-,25-,26+,27-,28-,29+,30?,31-,32+/m1/s1 C09135 cpd06032 MNXM62508 Montanin A Montanin A C19H20O4 312 ModelSEED 0 1 0 null 0 10000000 10000000 23:-7.18;6:-3.31;22:-2.57 null null null C[C@@H]1Cc2occ3c2[C@@H]([C@]21C[C@H](OC2=O)c1cocc1)CCC3 CZGWUKXZLUIKBU-IUYNRSMJSA-N 6990 InChI=1S/C19H20O4/c1-11-7-15-17-13(10-22-15)3-2-4-14(17)19(11)8-16(23-18(19)20)12-5-6-21-9-12/h5-6,9-11,14,16H,2-4,7-8H2,1H3/t11-,14+,16+,19-/m1/s1 C09136 cpd06033 MNXM62509 Montanol Montanol C21H36O4 352 ModelSEED 0 1 0 null 0 -56.21 2.68744 8:14.07;18:15.63 20:-4.62;8:-3.2;2:-3.18;18:-2.53 null null null OC/C=C/1\CC[C@H]([C@](OC1)(C)CCC[C@H](C(=O)/C=C(/C(C)C)\C)C)O CFWFJIRDZVFKJB-GRZKGYEASA-N 6991 InChI=1S/C21H36O4/c1-15(2)17(4)13-19(23)16(3)7-6-11-21(5)20(24)9-8-18(10-12-22)14-25-21/h10,13,15-16,20,22,24H,6-9,11-12,14H2,1-5H3/b17-13+,18-10+/t16-,20-,21+/m1/s1 C09137 cpd06034 MNXM64123 Nagilactone C Nagilactone C C19H22O7 362 ModelSEED 0 1 0 null 0 10000000 10000000 18:13.32;17:13.92 26:-7.37;9:-3.28;18:-3.42;17:-3.39;21:-6.75 null null null O=c1oc(C(C)C)c2c(c1)[C@@]1(C)[C@H]3O[C@H]3[C@@H]([C@]3([C@@H]1[C@@H]([C@@H]2O)OC3=O)C)O DGNOPGIIPQKNHD-PAFIYYKWSA-N 7453 InChI=1S/C19H22O7/c1-6(2)11-9-7(5-8(20)24-11)18(3)14-12(10(9)21)26-17(23)19(14,4)15(22)13-16(18)25-13/h5-6,10,12-16,21-22H,1-4H3/t10-,12-,13+,14-,15+,16+,18-,19-/m1/s1 C09138 cpd06035 MNXM47670 Coronaridine Coronaridine C21H27N2O2 339 ModelSEED 1 1 0 null 0 10000000 10000000 9:16.38 19:9.06;16:-9.33;24:-7.63 null null null CC[C@H]1C[C@@H]2C[NH+]3[C@@H]1[C@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)cccc2 NVVDQMVGALBDGE-KSWFMABOSA-O 3887 InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/p+1/t13-,14-,19-,21+/m0/s1 C09139 cpd06036 MNXM64352 Neocembrene Neocembrene C20H32 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C/1=C\C[C@@H](CC/C(=C/CC/C(=C/CC1)/C)/C)C(=C)C VWSPQDDPRITBAM-KPGNMOGWSA-N 7501;82800 InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,20H,1,6-7,9-10,13-15H2,2-5H3/b17-8+,18-12+,19-11+/t20-/m0/s1 C09140 CPD-16930 cpd06037 MNXM45049 Byakangelicin Byakangelicin C17H18O7 334 ModelSEED 0 1 0 null 0 -167.63 3.22458 24:15.19;21:13.46 6:-8.04;24:-3.05;11:-3.08;15:-7.45;13:-6.82;21:-3.45 null null null COc1c2ccoc2c(c2c1ccc(=O)o2)OC[C@H](C(O)(C)C)O PKRPFNXROFUNDE-LLVKDONJSA-N 3250 InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3/t11-/m1/s1 C09141 cpd06038 MNXM47846 Cryptolepine Cryptolepine C16H12N2 232 ModelSEED 0 1 0 null 0 135.12 4.71485 7:2.9 null null null Cn1c2ccccc2cc2c1c1ccccc1n2 KURWKDDWCJELSV-UHFFFAOYSA-N 3930;42177 InChI=1S/C16H12N2/c1-18-15-9-5-2-6-11(15)10-14-16(18)12-7-3-4-8-13(12)17-14/h2-10H,1H3 C09142 cpd06039 MNXM73024 12-O-2Z,4E-Octadienoyl-4-deoxyphorbol 13-acetate 12-O-2Z,4E-Octadienoyl-4-deoxyphorbol 13-acetate C30H40O7 512 ModelSEED 0 1 0 null 0 -160.09 7.27045 18:19.22;24:16.96;16:13.97 24:-1.94;28:-7.24;25:-5.11;31:-6.62;16:-3.25 null null null CCC/C=C/C=C\C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C(=O)[C@H]3CC(=C[C@H]2[C@H]2[C@]1(OC(=O)C)C2(C)C)CO)C ALKHEZOKTHCOBM-GTBZSHDQSA-N 743 InChI=1S/C30H40O7/c1-7-8-9-10-11-12-24(33)36-27-18(3)29(35)22-13-17(2)25(34)21(22)14-20(16-31)15-23(29)26-28(5,6)30(26,27)37-19(4)32/h9-13,15,18,21-23,26-27,31,35H,7-8,14,16H2,1-6H3/b10-9+,12-11-/t18-,21-,22-,23+,26-,27-,29+,30-/m1/s1 C09143 cpd06040 MNXM45059 C-Curarine C-Curarine C40H44N4O 596 ModelSEED 2 1 0 null 0 10000000 10000000 7:-3.78;21:-6.28 null null null C/C=C\1/C[N@+]2(C)CC[C@@]34[C@@H]2C[C@@H]1C1=CN2c5ccccc5[C@]56[C@]72O[C@@]31N(C=C7[C@H]1C[C@@H]6[N@@+](CC5)(C/C/1=C/C)C)c1c4cccc1 DWELRYDMYVJVSL-TUHIATKQSA-N 3253 InChI=1S/C40H44N4O/c1-5-25-23-43(3)17-15-37-29-11-7-10-14-34(29)42-22-32-28-20-36-38(16-18-44(36,4)24-26(28)6-2)30-12-8-9-13-33(30)41-21-31(27(25)19-35(37)43)39(37,42)45-40(32,38)41/h5-14,21-22,27-28,35-36H,15-20,23-24H2,1-4H3/q+2/b25-5-,26-6-/t27-,28-,35-,36-,37+,38+,39+,40+,43-,44-/m0/s1 C09144 cpd06041 MNXM65587 Ophiobolin A Ophiobolin A C25H36O4 400 ModelSEED 0 1 0 null 0 -73.79 6.817 19:16.53;27:14.57 3:-3.23;28:-5.01;27:-2.96;29:-7.75 null null null O=CC1=CC[C@@H]2[C@](C[C@H]3[C@@H]1C(=O)C[C@@]3(C)O)(C)CC[C@]12O[C@H](C[C@@H]1C)C=C(C)C MWYYLZRWWNBROW-BDZRSQQBSA-N 7777 InChI=1S/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3/b17-6-/t16-,18-,19-,21+,22+,23+,24+,25-/m0/s1 C09145 CPD-18465 cpd06042 MNXM51771 Eburnamine Eburnamine C19H24N2O 296 ModelSEED 0 1 0 null 0 10000000 10000000 19:13.4 19:-3.5;4:7.32 null null null CC[C@@]12CCC[NH+]3[C@H]2c2n([C@@H](C1)O)c1c(c2CC3)cccc1 HONLKDDLTAZVQV-NZSAHSFTSA-O 4739 InChI=1S/C19H24N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,16,18,22H,2,5,8-12H2,1H3/p+1/t16-,18+,19-/m1/s1 C09146 cpd06043 MNXM45200 Calanolide A Calanolide A C22H26O5 370 ModelSEED 0 1 0 null 0 -112.51 4.44314 19:13.66 17:-6.33;19:-3.39;8:-6.94;20:-7.57 null null null CCCc1cc(=O)oc2c1c1OC(C)(C)C=Cc1c1c2[C@@H](O)[C@@H]([C@H](O1)C)C NIDRYBLTWYFCFV-FMTVUPSXSA-N 65552 InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18+/m1/s1 C09147 cpd06044 MNXM65869 Oryzalexin A Oryzalexin A C20H30O2 302 ModelSEED 0 1 0 null 0 -6.53 3.90771 22:19.55 22:-0.81;17:-5.25 null null null C=C[C@]1(C)CC[C@@H]2C(=C1)C(=O)C[C@H]1[C@@]2(C)CC[C@H](C1(C)C)O QOWLIQGNZBOQNG-JECYIRHJSA-N 78258;7796 InChI=1S/C20H30O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14,16-17,22H,1,7-11H2,2-5H3/t14-,16-,17-,19-,20+/m1/s1 C09148 CPD-7093 cpd06045 MNXM51772 Vinburnine Vinburnine C19H22N2O 294 ModelSEED 0 1 0 null 0 10000000 10000000 4:6.58 null null null CC[C@]12CCCN3[C@@H]2c2n(C(=O)C1)c1c(c2CC3)cccc1 WYJAPUKIYAZSEM-MOPGFXCFSA-N 4740 InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1 C09149 cpd06046 MNXM33629 17-Oxogrindelic acid 17-Oxogrindelic acid C20H29O4 333 ModelSEED -1 1 0 null 0 -116.23 6.44651 23:4.65 4:-3.37;16:-5.92 null null null O=CC1=CC[C@@H]2[C@]([C@]31CC[C@@](O3)(C)CC(=O)[O-])(C)CCCC2(C)C ATEDUZJBBLDWGB-MVJPYGJCSA-M 781 InChI=1S/C20H30O4/c1-17(2)8-5-9-19(4)15(17)7-6-14(13-21)20(19)11-10-18(3,24-20)12-16(22)23/h6,13,15H,5,7-12H2,1-4H3,(H,22,23)/p-1/t15-,18-,19-,20+/m0/s1 C09150 cpd06047 MNXM67511 Palmarin Palmarin C20H22O7 374 ModelSEED 0 1 0 null 0 10000000 10000000 15:11.45 22:-3.59;3:-2.97;15:-4.35;27:-7.72;26:-7.01 null null null O=C1O[C@H](C[C@@]2([C@@H]1CC[C@@]1([C@H]2[C@H]2OC(=O)[C@@]1(O)[C@@H]1[C@H]2O1)C)C)c1cocc1 TXOMRNMZLZXJQP-ZQTGRHRJSA-N 7894 InChI=1S/C20H22O7/c1-18-7-11(9-4-6-24-8-9)25-16(21)10(18)3-5-19(2)14(18)12-13-15(26-13)20(19,23)17(22)27-12/h4,6,8,10-15,23H,3,5,7H2,1-2H3/t10-,11-,12-,13+,14+,15+,18-,19-,20+/m1/s1 C09151 cpd06048 MNXM51803 Echitamine Echitamine C22H29N2O4 385 ModelSEED 1 1 0 null 0 10000000 10000000 7:12.51;22:14.91;18:12.86 7:1.8;18:-3.73;22:-2.84;21:-7.21 null null null COC(=O)C1(CO)[C@H]2C[C@@H]([C@]34[C@@]1(CC[N@+]4(C/C/2=C/C)C)c1ccccc1N3)O AFJPGVUCVDCFPM-OBYWIAIFSA-N 4751 InChI=1S/C22H29N2O4/c1-4-14-12-24(2)10-9-21-15-7-5-6-8-17(15)23-22(21,24)18(26)11-16(14)20(21,13-25)19(27)28-3/h4-8,16,18,23,25-26H,9-13H2,1-3H3/q+1/b14-4-/t16-,18-,20?,21-,22-,24-/m0/s1 C09152 cpd06049 MNXM33524 Croton factor F1 Croton factor F1 C38H60O9 660 ModelSEED 0 1 0 null 0 -269.7 9.75677 28:13.95;35:12.79;37:15.38;25:14.81 28:-3.27;47:-6.79;25:-2.79;35:-3.75;37:-2.76;38:-5.97 null null null CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)C)[C@]3(C)CO)C=C(C[C@]1([C@H]2C=C(C1=O)C)O)CO DYHBGVHTKOPQDM-SGPTVBMASA-N 744 InChI=1S/C38H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(42)46-34-26(3)37(45)29(32-35(5,24-40)38(32,34)47-27(4)41)21-28(23-39)22-36(44)30(37)20-25(2)33(36)43/h20-21,26,29-30,32,34,39-40,44-45H,6-19,22-24H2,1-5H3/t26-,29+,30-,32-,34-,35-,36-,37-,38-/m1/s1 C09153 cpd06050 MNXM51974 Ellipticine Ellipticine C17H14N2 246 ModelSEED 0 1 0 null 0 98.77 3.98356 3:15.04 10:5.37 null null null Cc1c2cnccc2c(c2c1c1ccccc1[nH]2)C CTSPAMFJBXKSOY-UHFFFAOYSA-N 4776 InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3 C09154 CPD-17667 cpd06051 MNXM75063 Phorbol Phorbol C20H28O6 364 ModelSEED 0 1 0 null 0 -181.25 9.62042 24:15.28;8:13.35;22:12.68;15:14.68;13:14.01 13:-3.27;25:-6.05;15:-3.32;22:-3.75;24:-2.76;8:-3.45 null null null OCC1=C[C@H]2[C@@H]3[C@@](C3(C)C)(O)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)O QGVLYPPODPLXMB-UBTYZVCOSA-N 8116 InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1 C09155 cpd06052 MNXM52380 Epivoacorine Epivoacorine C43H54N4O6 722 ModelSEED 2 1 0 null 0 10000000 10000000 33:16.82;52:15.05;11:15.71 40:-3.73;43:8.61;24:-7.38;52:-2.7;18:7.4 null null null COC(=O)[CH]1[C@H]2C[C@H](c3cc4[nH]c5c(c4cc3OC)CC[NH+]3[C@@H]4[C@]5(C[C@@H](C3)C[C@@H]4[C@H](O)C)C(=O)OC)c3c(C[C@H]1[NH+](C/C/2=C/C)C)c1ccccc1[nH]3 UIEKMUULTFWIHX-JXLNMTOASA-P 4810 InChI=1S/C43H52N4O6/c1-7-24-21-46(3)35-17-32-25-10-8-9-11-33(25)44-38(32)31(15-28(24)37(35)41(49)52-5)30-16-34-29(18-36(30)51-4)26-12-13-47-20-23-14-27(22(2)48)40(47)43(19-23,39(26)45-34)42(50)53-6/h7-11,16,18,22-23,27-28,31,35,37,40,44-45,48H,12-15,17,19-21H2,1-6H3/p+2/b24-7-/t22-,23+,27-,28+,31-,35-,37?,40+,43-/m1/s1 C09156 cpd06053 MNXM75066 Phorbol 12-tiglate 13-decanoate Phorbol 12-tiglate 13-decanoate C35H52O8 600 ModelSEED 0 1 0 null 0 -219.89 9.71628 37:15.13;24:13.99;30:12.79 24:-3.27;30:-3.75;37:-2.76;40:-6.72;35:-7.3;32:-5.95 null null null CCCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)/C(=C/C)/C)[C@@H](C)[C@]3([C@H]([C@H]1C2(C)C)C=C(CO)C[C@]1([C@H]3C=C(C1=O)C)O)O QWYNFKKVBDGBLL-KFWZAFQTSA-N 28366;26016;8118 InChI=1S/C35H52O8/c1-8-10-11-12-13-14-15-16-27(37)43-35-28(32(35,6)7)25-18-24(20-36)19-33(40)26(17-22(4)29(33)38)34(25,41)23(5)30(35)42-31(39)21(3)9-2/h9,17-18,23,25-26,28,30,36,40-41H,8,10-16,19-20H2,1-7H3/b21-9+/t23-,25+,26-,28-,30-,33-,34-,35-/m1/s1 C09157 cpd06054 MNXM45301 Calophyllolide Calophyllolide C26H24O5 416 ModelSEED 0 1 0 null 0 -51.23 3.54996 20:-8.05;18:-6.34;8:-6.92;21:-7.45 null null null C/C=C(/C(=O)c1c(OC)c2C=CC(Oc2c2c1oc(=O)cc2c1ccccc1)(C)C)\C PMBLOLOJQZPEND-GIDUJCDVSA-N 3328 InChI=1S/C26H24O5/c1-6-15(2)22(28)21-23(29-5)17-12-13-26(3,4)31-24(17)20-18(14-19(27)30-25(20)21)16-10-8-7-9-11-16/h6-14H,1-5H3/b15-6+ C09158 cpd06055 MNXM30141 (+)-Pimaric acid (+)-Pimaric acid C20H29O2 301 ModelSEED -1 1 0 null 0 -11.31 4.05687 21:4.8 null null null C=C[C@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)[O-] MHVJRKBZMUDEEV-APQLOABGSA-M 39 InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/p-1/t15-,16+,18+,19+,20+/m0/s1 C09159 cpd06056 MNXM60727 Ergine Ergine C16H17N3O 267 ModelSEED 0 1 0 null 0 10000000 10000000 3:17.02;20:16.44 7:8.05;20:-1.46;1:-6.3 null null null C[NH+]1C[C@@H](C=C2[C@H]1Cc1c[nH]c3c1c2ccc3)C(=O)N GENAHGKEFJLNJB-QMTHXVAHSA-O 4819 InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/p+1/t10-,14-/m1/s1 C09160 cpd06057 MNXM76604 Pimelea factor P2 Pimelea factor P2 C37H50O9 638 ModelSEED 0 1 0 null 0 10000000 10000000 32:14.55;26:13.81;19:12.61 4:-6.27;14:-3.42;19:-3.72;26:-3.69;32:-3.08;16:-4.46 null null null OC[C@]12O[C@H]1[C@H]1[C@H]3OC45O[C@]1([C@H]1[C@@]([C@@H]2O)(O)[C@@H](OC(=O)c2ccccc2)[C@H]([C@@H]1[C@H](C)CCCCCCC5)C)[C@@H](C[C@@]3(O4)C(=C)C)C IAPHKDDUYAWCMB-FSMYGLCCSA-N 8211 InChI=1S/C37H50O9/c1-20(2)33-18-22(4)37-26-29(33)44-35(45-33,46-37)17-13-8-6-7-10-14-21(3)25-23(5)28(42-31(39)24-15-11-9-12-16-24)36(41,27(25)37)32(40)34(19-38)30(26)43-34/h9,11-12,15-16,21-23,25-30,32,38,40-41H,1,6-8,10,13-14,17-19H2,2-5H3/t21-,22-,23+,25+,26-,27-,28+,29-,30+,32-,33-,34+,35?,36-,37-/m1/s1 C09161 cpd06058 MNXM52453 Ergocornine Ergocornine C31H39N5O5 561 ModelSEED 0 1 0 null 0 10000000 10000000 5:9.91;16:14.23;37:17.03 5:-5.03;8:-4.69;16:-6;4:-5.96;33:-6.55;26:7.78 null null null O=C([C@H]1C[NH+](C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(O[C@@]2(N(C1=O)[C@@H](C(C)C)C(=O)N1[C@H]2CCC1)O)C(C)C UJYGDMFEEDNVBF-OGGGUQDZSA-O 4820 InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/p+1/t19-,23-,24+,26+,30-,31+/m1/s1 C09162 cpd06059 MNXM100790 Pisiferic acid Pisiferic acid C20H27O3 315 ModelSEED -1 1 0 null 0 -75.04 3.6983 20:10.23;11:4.52 20:-5.68 null null null [O-]C(=O)[C@@]12CCCC([C@@H]2CCc2c1cc(O)c(c2)C(C)C)(C)C ATHWSPHADLLZSS-PXNSSMCTSA-M 70576 InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,4)8-5-9-20(17,18(22)23)15(13)11-16(14)21/h10-12,17,21H,5-9H2,1-4H3,(H,22,23)/p-1/t17-,20-/m0/s1 C09163 cpd06060 MNXM52454 Ergocristine Ergocristine C35H39N5O5 609 ModelSEED 0 1 0 null 0 10000000 10000000 11:9.91;22:14.21;42:17.03 11:-5.03;14:-4.69;22:-6;10:-5.96;38:-6.55;31:7.78 null null null O=C([C@H]1C[NH+](C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(O[C@@]2(N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1[C@H]2CCC1)O)C(C)C HEFIYUQVAZFDEE-MKTPKCENSA-O 4821;587000 InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/p+1/t23-,27-,28+,29+,34-,35+/m1/s1 C09164 cpd06061 MNXM46241 Chalepensin Chalepensin C16H14O3 254 ModelSEED 0 1 0 null 0 -22.41 2.99213 13:-3.22;14:-7.45 null null null C=CC(c1cc2cc3ccoc3cc2oc1=O)(C)C FYCCCUNGXGKNJV-UHFFFAOYSA-N 3572 InChI=1S/C16H14O3/c1-4-16(2,3)12-8-11-7-10-5-6-18-13(10)9-14(11)19-15(12)17/h4-9H,1H2,2-3H3 C09165 cpd06062 MNXM77085 Plaunol B Plaunol B C20H20O6 356 ModelSEED 0 1 0 null 0 10000000 10000000 26:14.99 23:-7.39;26:-2.81;6:-3.19;24:-6.73 null null null OC[C@]12[C@@H]3OC(=O)C1=CCC[C@@H]2[C@]1(C(=C)C3)C[C@H](OC1=O)c1cocc1 GQRWYOWPTLFVDK-AFJOWOCMSA-N 8265 InChI=1S/C20H20O6/c1-11-7-16-20(10-21)13(17(22)26-16)3-2-4-15(20)19(11)8-14(25-18(19)23)12-5-6-24-9-12/h3,5-6,9,14-16,21H,1-2,4,7-8,10H2/t14-,15+,16+,19+,20-/m0/s1 C09166 cpd06063 MNXM52459 Ergosine Ergosine C30H37N5O5 547 ModelSEED 0 1 0 null 0 10000000 10000000 5:9.91;16:14.23;36:17.03 5:-5.03;16:-5.96;32:-6.55;25:7.78;4:-5.95;8:-4.68 null null null CC(C[C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@](O2)(C)NC(=O)[C@H]1C[NH+](C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)O)C NESVMZOPWPCFAU-ZPRCMDFASA-O 4823 InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/p+1/t18-,22-,23+,24+,29-,30+/m1/s1 C09167 cpd06064 MNXM77086 Plaunol D Plaunol D C20H22O7 374 ModelSEED 0 1 0 null 0 10000000 10000000 18:14.91;20:13.96;17:12 24:-3.09;27:-6.93;20:-3.23;18:-2.86;17:-4.11;10:-3.88 null null null O[C@@H]1C=C2C(=O)O[C@H]3[C@@]42[C@H](C1)[C@](C[C@@H](c1cocc1)O)([C@H](OC4)O)C(=C)C3 PNFZVLPHKKVBRI-NZMLQMEOSA-N 8266 InChI=1S/C20H22O7/c1-10-4-16-20-9-26-18(24)19(10,7-14(22)11-2-3-25-8-11)15(20)6-12(21)5-13(20)17(23)27-16/h2-3,5,8,12,14-16,18,21-22,24H,1,4,6-7,9H2/t12-,14+,15-,16-,18+,19-,20+/m1/s1 C09168 cpd06065 MNXM77096 Pleuromutilin Pleuromutilin C22H34O5 378 ModelSEED 0 1 0 null 0 10000000 10000000 27:13.32;17:14.44;10:19.24 15:-7.7;26:-7.1;17:-3.06;27:-3.52 null null null OCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@@H]([C@]23[C@H]([C@@]1(C)[CH](C)CC2)C(=O)CC3)C ZRZNJUXESFHSIO-ZXVYJXQESA-N 8269 InChI=1S/C22H34O5/c1-6-20(4)11-16(27-17(25)12-23)21(5)13(2)7-9-22(14(3)19(20)26)10-8-15(24)18(21)22/h6,13-14,16,18-19,23,26H,1,7-12H2,2-5H3/t13?,14-,16+,18-,19-,20+,21-,22-/m0/s1 C09169 cpd06066 MNXM52576 Eseramine Eseramine C16H22N4O3 318 ModelSEED 0 1 0 null 0 -55.65 3.98236 20:15.25;16:14.56 16:-2.41;20:-0.54;10:-3.69;7:-0.98 null null null CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C(=O)NC PYEMNABYODPRPP-BBRMVZONSA-N 4854 InChI=1S/C16H22N4O3/c1-16-7-8-20(14(21)17-2)13(16)19(4)12-6-5-10(9-11(12)16)23-15(22)18-3/h5-6,9,13H,7-8H2,1-4H3,(H,17,21)(H,18,22)/t13-,16-/m0/s1 C09170 cpd06067 MNXM77150 Podocarpic acid Podocarpic acid C17H21O3 273 ModelSEED -1 1 0 null 0 -74.84 3.64943 20:9.75;18:4.45 20:-5.93 null null null Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)[O-] VJILEYKNALCDDV-OIISXLGYSA-M 8277 InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/p-1/t14-,16-,17+/m1/s1 C09171 cpd06068 MNXM77151 Podolactone B Podolactone B C19H22O9 394 ModelSEED 0 1 0 null 0 10000000 10000000 27:13.27;20:13.87;26:15.27;8:19.28 16:-3.12;27:-3.43;20:-3.39;26:-3.05;17:-6.87;4:-3.79 null null null OC[C@]([C@H]1OC(=O)C=C2[C@]31O[C@@H]3[C@H]1OC(=O)[C@@]3([C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O)C)(O)C LCHSSOYHOCFOEO-AXEBLSJMSA-N 8278 InChI=1S/C19H22O9/c1-16(24,5-20)14-19-6(4-7(21)25-14)17(2)10-8(13(19)28-19)27-15(23)18(10,3)11(22)9-12(17)26-9/h4,8-14,20,22,24H,5H2,1-3H3/t8-,9-,10+,11-,12-,13+,14+,16+,17+,18+,19-/m0/s1 C09172 cpd06069 MNXM77152 Podolide Podolide C19H22O5 330 ModelSEED 0 1 0 null 0 10000000 10000000 8:19.61 24:-7.47;4:-3.62;19:-6.86 null null null O=C1O[C@H](C(C)C)[C@@]23C(=C1)[C@@]1(C)CC=C[C@]4([C@@H]1[C@@H]([C@H]3O2)OC4=O)C NGMZHPQMBVXJMC-DXNUVPBBSA-N 8279 InChI=1S/C19H22O5/c1-9(2)14-19-10(8-11(20)22-14)17(3)6-5-7-18(4)13(17)12(15(19)24-19)23-16(18)21/h5,7-9,12-15H,6H2,1-4H3/t12-,13+,14+,15+,17+,18-,19+/m0/s1 C09173 cpd06070 MNXM77806 Ponalactone A Ponalactone A C19H22O6 346 ModelSEED 0 1 0 null 0 10000000 10000000 17:13.66 9:-3.28;25:-7.34;17:-3.39;20:-6.69 null null null O=C1O[C@H](C(C)C)C2=C[C@@H]3[C@@H]4[C@](C2=C1)(C)[C@H]1O[C@H]1[C@@H]([C@]4(C)C(=O)O3)O KDORDIOOUCRJPK-PAFIYYKWSA-N 8330 InChI=1S/C19H22O6/c1-7(2)12-8-5-10-14-18(3,9(8)6-11(20)24-12)16-13(25-16)15(21)19(14,4)17(22)23-10/h5-7,10,12-16,21H,1-4H3/t10-,12-,13+,14-,15+,16+,18-,19-/m1/s1 C09174 cpd06071 MNXM77866 Portulal Portulal C20H32O4 336 ModelSEED 0 1 0 null 0 -82 3.43914 24:15.74;18:19.36;23:14.98 18:-0.89;10:-7.11;23:-2.76;24:-2.53 null null null OC/C=C(/CC[C@@]1(CO)[C@H](C)C[C@]2([C@@H]1CCC=C(C2)C)C=O)\CO XNVGNPVDYXWYIA-OHWVBOLFSA-N 8343 InChI=1S/C20H32O4/c1-15-4-3-5-18-19(10-15,13-23)11-16(2)20(18,14-24)8-6-17(12-22)7-9-21/h4,7,13,16,18,21-22,24H,3,5-6,8-12,14H2,1-2H3/b17-7-/t16-,18+,19+,20-/m1/s1 C09175 cpd06072 MNXM52577 Eseridine Eseridine C15H21N3O3 291 ModelSEED 0 1 0 null 0 -45.75 3.85693 18:14.77 18:-2.41;9:-8.21;13:6.01 null null null CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(O[C@@H]1N2C)C CNBHDDBNEKKMJH-ZFWWWQNUSA-N 4855 InChI=1S/C15H21N3O3/c1-15-7-8-17(3)21-13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15-/m0/s1 C09176 cpd06073 MNXM78014 Premarrubiin Premarrubiin C20H28O4 332 ModelSEED 0 1 0 null 0 10000000 10000000 24:-7.18;21:-6.24;3:-3.43 null null null O=C1O[C@H]2[C@H]3[C@]1(C)CCC[C@]3(C)[C@]1([C@@H](C2)C)CC[C@]2(O1)COC=C2 OQLCWZJEAYGVQE-TXWGWWACSA-N 8390 InChI=1S/C20H28O4/c1-13-11-14-15-17(2,16(21)23-14)5-4-6-18(15,3)20(13)8-7-19(24-20)9-10-22-12-19/h9-10,13-15H,4-8,11-12H2,1-3H3/t13-,14-,15+,17+,18+,19-,20-/m1/s1 C09177 cpd06074 MNXM80695 Resiniferonol Resiniferonol C20H28O6 364 ModelSEED 0 1 0 null 0 -164.96 6.44458 7:13.98;26:13.27;20:14.62;22:15.26;10:12.65 7:-3.27;17:-6.05;10:-3.75;20:-3.35;22:-2.76;26:-3.52 null null null OCC1=C[C@H]2[C@@H](O)[C@@](O)(C[C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)C(=C)C XJOIANWCBZYENR-IXUTXISSSA-N 8810 InChI=1S/C20H28O6/c1-10(2)18(24)7-12(4)20(26)14(17(18)23)6-13(9-21)8-19(25)15(20)5-11(3)16(19)22/h5-6,12,14-15,17,21,23-26H,1,7-9H2,2-4H3/t12-,14+,15-,17-,18-,19-,20-/m1/s1 C09178 cpd06075 MNXM80694 Resiniferatoxin Resiniferatoxin C37H40O9 628 ModelSEED 0 1 0 null 0 10000000 10000000 27:12.82;9:9.15 9:-6.02;29:-6.68;5:-6.25;27:-3.75;23:-4.41;13:-5.77 null null null COc1cc(O)ccc1CC(=O)OCC1=C[C@H]2[C@H]3OC4(O[C@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)[C@@H](C[C@@]3(O4)C(=C)C)C)Cc1ccccc1 OYWHJFQVSOUQSF-PKRQWDGKSA-N 8809 InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-28(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-25(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)15-26-11-12-27(38)16-29(26)42-5/h6-14,16,23,28,30,33,38,41H,1,15,17-20H2,2-5H3/t23-,28+,30-,33-,34-,35-,36?,37-/m1/s1 C09179 cpd06076 MNXM80867 Rhodojaponin IV Rhodojaponin IV C24H38O8 454 ModelSEED 0 1 0 null 0 10000000 10000000 24:15.12;32:14.18;20:14.65;16:13.23 16:-3.54;24:-2.93;20:-2.97;32:-3.04;30:-7.31;27:-6.71 null null null CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2OC(=O)C)CC[C@H]3[C@@]([C@H]2[C@@]1(O)C(C)(C)[C@H](C2)O)(C)O)(C)O CLACQPZPBZLUQK-ZQSAPXNLSA-N 8833 InChI=1S/C24H38O8/c1-12(25)31-18-10-23-11-21(5,28)14(19(23)32-13(2)26)7-8-15(23)22(6,29)16-9-17(27)20(3,4)24(16,18)30/h14-19,27-30H,7-11H2,1-6H3/t14-,15+,16+,17+,18-,19-,21-,22-,23+,24+/m1/s1 C09180 cpd06077 MNXM46256 Chartreusin Chartreusin C32H32O14 640 ModelSEED 0 1 0 null 0 10000000 10000000 44:12.59;46:13.68;39:13.14;37:14.5;17:9.07 37:-3.47;44:-3.47;39:-3.74;42:-2.87;28:-3.77;46:-3.52 null null null CO[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)O)C)Oc2cccc3c2c2oc(=O)c4c5c2c(c3O)c(=O)oc5ccc4C)O[C@@H]([C@@H]1O)C PONPPNYZKHNPKZ-RYBWXQSLSA-N 3580 InChI=1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3/t11-,12-,21+,22+,24+,25-,27+,28-,31-,32+/m1/s1 C09181 cpd06078 MNXM81140 Royleanone Royleanone C20H27O3 315 ModelSEED -1 1 0 null 0 -33.79 4.20054 17:5.17 16:-9.68;17:-7.1 null null null CC(=C1C(=O)[CH]2CC[C@@H]3[C@]([CH]2C(=O)C1=O)(C)CCCC3(C)C)C KZAPVZIQILABNM-RBZFPXEDSA-M 8904 InChI=1S/C20H28O3/c1-11(2)14-16(21)12-7-8-13-19(3,4)9-6-10-20(13,5)15(12)18(23)17(14)22/h11,13,22H,6-10H2,1-5H3/p-1/t13-,20-/m0/s1 C09182 cpd06079 MNXM4821 Sclareol Sclareol C20H36O2 308 ModelSEED 0 1 0 null 0 -37.43 3.56389 21:18.25 21:-1.43;16:-0.41 null null null C=C[C@@](CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)(O)C XVULBTBTFGYVRC-HHUCQEJWSA-N HMDB36827 9053 InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1 C09183 CPD-10110 cpd06080 MNXM81977 Shikodonin Shikodonin C20H26O6 362 ModelSEED 0 1 0 null 0 10000000 10000000 11:14.87;22:12.27 11:-2.85;26:-5.37;21:-3.73;17:-7.55;22:-3.99 null null null C=C1[C@@H]2C[C@H]([C@@H]3[C@](C1=O)(C2)C(=O)OC[C@@]13CCC[C@@]2([C@H]1[C@@H](O)OC2)C)O BTRYMTRPHJVMRG-KTSQQWMFSA-N 9135 InChI=1S/C20H26O6/c1-10-11-6-12(21)13-19(9-26-17(24)20(13,7-11)15(10)22)5-3-4-18(2)8-25-16(23)14(18)19/h11-14,16,21,23H,1,3-9H2,2H3/t11-,12-,13+,14-,16+,18+,19-,20+/m1/s1 C09184 cpd06081 MNXM108831 Simplexin Simplexin C30H44O8 532 ModelSEED 0 1 0 null 0 10000000 10000000 29:14.5;19:12.01;25:13.58 14:-3.42;19:-4.08;25:-3.72;4:-5.96;29:-3.08;16:-4.46 null null null CCCCCCCCCC12O[C@H]3[C@@](O1)(C[C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)C(=C)C JAQJQYMDHBSCKO-YAWJYSLYSA-N 70548;9148 InChI=1S/C30H44O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h14,19-21,23-25,31,33-34H,2,6-13,15-16H2,1,3-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29-,30+/m1/s1 C09185 cpd06082 MNXM82498 Sorgolactone Sorgolactone C18H20O5 316 ModelSEED 0 1 0 null 0 -49.54 3.81347 2:14.53 1:-9.17;20:-7.24;8:-6.45 null null null O=C1O[C@H]2[C@@H](/C/1=C\O[C@@H]1OC(=O)C(=C1)C)CC1=C2[C@@H](C)CCC1 KHSREFIWULNDAB-YCUBLIQYSA-N HMDB39607 9205 InChI=1S/C18H20O5/c1-9-4-3-5-11-7-12-13(18(20)23-16(12)15(9)11)8-21-14-6-10(2)17(19)22-14/h6,8-9,12,14,16H,3-5,7H2,1-2H3/b13-8+/t9-,12+,14+,16-/m0/s1 C09186 CPD-14659 cpd06083 MNXM53011 Evodiamine Evodiamine C19H17N3O 303 ModelSEED 0 1 0 null 0 112.31 3.65451 23:14.91 12:-4.44;10:-8.45 null null null O=C1c2ccccc2N([C@H]2N1CCc1c2[nH]c2c1cccc2)C TXDUTHBFYKGSAH-SFHVURJKSA-N 4948 InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3/t18-/m0/s1 C09187 cpd06084 MNXM82651 Spruceanol Spruceanol C20H28O2 300 ModelSEED 0 1 0 null 0 -19.99 3.73466 22:14.67;16:10.14 22:-2.95;16:-5.92 null null null C=Cc1c2CC[C@H]3[C@@](c2cc(c1C)O)(C)CC[C@H](C3(C)C)O KNSRUHGNXCWGHF-GGPKGHCWSA-N 9244 InChI=1S/C20H28O2/c1-6-13-12(2)16(21)11-15-14(13)7-8-17-19(3,4)18(22)9-10-20(15,17)5/h6,11,17-18,21-22H,1,7-10H2,2-5H3/t17-,18-,20+/m1/s1 C09188 cpd06085 MNXM12958 Stevioside Stevioside C38H60O18 804 ModelSEED 0 1 0 null 0 10000000 10000000 48:14.33;11:13.44;41:13.82;37:13.09;45:12.73;7:12.28 10:-3.51;48:-3.51;11:-3.49;49:-3.49;41:-3.49;37:-3.52 null null null OC[C@H]1O[C@@H](O[C@@]23CC[C@@H]4[C@@](C2)(CC3=C)CC[C@H]2[C@@]4(C)CCC[C@@]2(C)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O UEDUENGHJMELGK-HYDKPPNVSA-N HMDB34945 9271 InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1 C09189 CPD-14504 cpd06086 MNXM21893 Strigol Strigol C19H22O6 346 ModelSEED 0 1 0 null 0 -90.7 3.79041 19:14.23;17:14.83 18:-9.17;15:-7.24;25:-6.45;17:-3 null null null O=C1O[C@H]2[C@@H](/C/1=C\O[C@@H]1OC(=O)C(=C1)C)CC1=C2C(C)(C)CC[C@@H]1O VOFXXOPWCBSPAA-KCNJUGRMSA-N HMDB36677 9290 InChI=1S/C19H22O6/c1-9-6-14(24-17(9)21)23-8-12-10-7-11-13(20)4-5-19(2,3)15(11)16(10)25-18(12)22/h6,8,10,13-14,16,20H,4-5,7H2,1-3H3/b12-8+/t10-,13+,14-,16+/m1/s1 C09190 CPD-14655 cpd06087 MNXM53928 Fruticosonine Fruticosonine C20H29N2O 313 ModelSEED 1 1 0 null 0 52.13 2.06611 7:17.16;17:19.13 12:10.78;22:-7.49;2:-4.3 null null null O=C1C[C@@H](CC[C@H]1C)C([NH2+]CCc1c[nH]c2c1cccc2)(C)C YKGQTGZOJCRHNO-GDBMZVCRSA-O 5178 InChI=1S/C20H28N2O/c1-14-8-9-16(12-19(14)23)20(2,3)22-11-10-15-13-21-18-7-5-4-6-17(15)18/h4-7,13-14,16,21-22H,8-12H2,1-3H3/p+1/t14-,16-/m1/s1 C09191 cpd06088 MNXM83207 Synaptolepis factor K1 Synaptolepis factor K1 C36H54O8 614 ModelSEED 0 1 0 null 0 10000000 10000000 28:14.51;24:13.6;18:12.09;19:18.42 18:-4.04;14:-3.43;4:-6.51;24:-3.72;28:-3.08;38:-4.57 null null null OC[C@]12O[C@H]1[C@H]1[C@H]3OC45O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)[C@H]([C@@H]1CCCCCCCCCCCCC/C=C\5)C)[C@@H](C[C@@]3(O4)C(=C)C)C WMCDWPXXDIUVBI-VUJIPGEVSA-N 9377 InChI=1S/C36H54O8/c1-22(2)32-20-23(3)36-26-29(32)42-34(43-32,44-36)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-25-24(4)28(38)35(40,27(25)36)31(39)33(21-37)30(26)41-33/h17,19,23-27,29-31,37,39-40H,1,5-16,18,20-21H2,2-4H3/b19-17-/t23-,24+,25+,26-,27-,29-,30+,31-,32-,33+,34?,35-,36-/m1/s1 C09192 cpd06089 MNXM54085 Gabunamine Gabunamine C42H52N4O5 692 ModelSEED 2 1 0 null 0 10000000 10000000 9:16.53;38:15.53 16:-6.77;19:9.14;26:-6.2;24:-9.55;51:-7.61;45:8.45 null null null COC(=O)[CH]1[C@@H]2[NH2+]C/C(=C/C)/[C@@H]1C[C@@H](c1c(C2)c2ccccc2[nH]1)c1cc2c(cc1OC)[nH]c1c2CC[NH+]2[C@@H]3[C@]1(C[C@@H](C2)C[C@@H]3CC)C(=O)OC PIUQMWWFBLVDEE-WNZMBYOVSA-P 5238 InChI=1S/C42H50N4O5/c1-6-23-14-22-19-42(41(48)51-5)38-26(12-13-46(21-22)39(23)42)28-16-29(35(49-3)18-33(28)45-38)30-15-27-24(7-2)20-43-34(36(27)40(47)50-4)17-31-25-10-8-9-11-32(25)44-37(30)31/h7-11,16,18,22-23,27,30,34,36,39,43-45H,6,12-15,17,19-21H2,1-5H3/p+2/b24-7-/t22-,23-,27-,30+,34+,36?,39-,42+/m0/s1 C09193 cpd06090 MNXM83393 Taxodione Taxodione C20H25O3 313 ModelSEED -1 1 0 null 0 -31.32 4.16063 14:6.7 14:-6.43;20:-9.52;15:-5.8 null null null CC(C1=CC2=CC(=O)[C@@H]3[C@]([CH]2C(=O)C1=O)(C)CCCC3(C)C)C FNNZMRSRVYUVQT-AZUAARDMSA-N 9419 InChI=1S/C20H26O3/c1-11(2)13-9-12-10-14(21)18-19(3,4)7-6-8-20(18,5)15(12)17(23)16(13)22/h9-11,18,23H,6-8H2,1-5H3/t18-,20+/m0/s1 C09194 cpd06091 MNXM54086 Gabunine Gabunine C42H52N4O5 692 ModelSEED 2 1 0 null 0 10000000 10000000 11:15.56;33:16.81 40:-3.73;24:-7.53;43:9.12;18:8.45;48:-9.45 null null null COC(=O)[CH]1[C@@H]2[NH2+]C/C(=C/C)/[C@@H]1C[C@@H](c1c(C2)c2ccccc2[nH]1)c1cc2[nH]c3c(c2cc1OC)CC[NH+]1[C@@H]2[C@]3(C[C@H](C[C@@H]2CC)C1)C(=O)OC XVSWNFDALFLWFM-WNZMBYOVSA-P 5239 InChI=1S/C42H50N4O5/c1-6-23-14-22-19-42(41(48)51-5)38-26(12-13-46(21-22)39(23)42)28-18-35(49-3)29(16-33(28)45-38)30-15-27-24(7-2)20-43-34(36(27)40(47)50-4)17-31-25-10-8-9-11-32(25)44-37(30)31/h7-11,16,18,22-23,27,30,34,36,39,43-45H,6,12-15,17,19-21H2,1-5H3/p+2/b24-7-/t22-,23-,27-,30+,34+,36?,39-,42+/m0/s1 C09195 cpd06092 MNXM83394 Taxodone Taxodone C20H27O3 315 ModelSEED -1 1 0 null 0 -36.33 4.10238 14:6.85;15:19.86 20:-7.12;14:-6.36;15:-0.67 null null null O[C@H]1C=C2C=C(C(C)C)C(=O)C(=O)[CH]2[C@@]2([C@@H]1C(C)(C)CCC2)C QEAIMIKGLGBTSA-ADLFWFRXSA-N 9420 InChI=1S/C20H28O3/c1-11(2)13-9-12-10-14(21)18-19(3,4)7-6-8-20(18,5)15(12)17(23)16(13)22/h9-11,14,18,21,23H,6-8H2,1-5H3/t14-,18-,20+/m0/s1 C09196 cpd06093 MNXM54822 Geissoschizoline Geissoschizoline C19H26N2O 298 ModelSEED 0 1 0 null 0 10000000 10000000 20:15.42 18:3.9;20:-2.62;11:7.44 null null null CC[C@@H]1C[NH+]2CC[C@@]34[C@@H]2C[C@@H]1[C@H](CO)[C@@H]3Nc1c4cccc1 FAQGZHFLASTWAV-RWANUPMISA-O 5283 InChI=1S/C19H26N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h3-6,12-14,17-18,20,22H,2,7-11H2,1H3/p+1/t12-,13+,14+,17+,18+,19-/m1/s1 C09197 cpd06094 MNXM83669 Terpenoid EA-I Terpenoid EA-I C30H40O8 528 ModelSEED 0 1 0 null 0 10000000 10000000 29:14.5;19:12.01;25:13.58 16:-4.56;14:-3.43;19:-4.08;25:-3.72;4:-6;29:-3.08 null null null CCCCC/C=C/C=C/C12O[C@H]3[C@@](O1)(C[C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)C(=C)C CZCPFHFUOUQBDL-NBYZGKQKSA-N 9456 InChI=1S/C30H40O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h10-14,19-21,23-25,31,33-34H,2,6-9,15-16H2,1,3-5H3/b11-10+,13-12+/t19-,20-,21-,23-,24+,25-,26-,27+,28?,29-,30+/m1/s1 C09198 cpd06095 MNXM54823 Geissospermine Geissospermine C40H48N4O3 632 ModelSEED 0 1 0 null 0 10000000 10000000 42:16.37 8:-8.48;19:-3.59;41:-9.42;28:6.54;13:8.43;43:-7.01 null null null CC[C@@H]1C[NH+]2CC[C@@]34[C@@H]2C[C@H]1[C@@H]1CO[C@H](N([C@H]31)c1c4cccc1)[C@@H]([C@H]1C[C@@H]2N(C/C/1=C/C)CCc1c2[nH]c2c1cccc2)C(=O)OC ISDWYSGTYITCHG-OCNKQYNFSA-O 27776;24203;5284 InChI=1S/C40H48N4O3/c1-4-23-21-43-17-15-40-30-11-7-9-13-32(30)44-37(40)29(27(23)19-34(40)43)22-47-38(44)35(39(45)46-3)28-18-33-36-26(14-16-42(33)20-24(28)5-2)25-10-6-8-12-31(25)41-36/h5-13,23,27-29,33-35,37-38,41H,4,14-22H2,1-3H3/p+1/b24-5-/t23-,27+,28+,29+,33+,34+,35-,37+,38+,40-/m1/s1 C09200 cpd06096 MNXM87275 Tinyatoxin Tinyatoxin C36H38O8 598 ModelSEED 0 1 0 null 0 10000000 10000000 28:12.82;11:9.5 30:-6.49;43:-4.42;4:-7.2;11:-5.96;28:-3.75;15:-5.89 null null null O=C(Cc1ccc(cc1)O)OCC1=C[C@H]2[C@H]3OC4(O[C@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)[C@@H](C[C@@]3(O4)C(=C)C)C)Cc1ccccc1 WWZMXEIBZCEIFB-BNTGGEEQSA-N 9603 InChI=1S/C36H38O8/c1-21(2)34-17-23(4)36-28(32(34)42-35(43-34,44-36)19-25-8-6-5-7-9-25)15-26(18-33(40)29(36)14-22(3)31(33)39)20-41-30(38)16-24-10-12-27(37)13-11-24/h5-15,23,28-29,32,37,40H,1,16-20H2,2-4H3/t23-,28+,29-,32-,33-,34-,35?,36-/m1/s1 C09201 cpd06097 MNXM88104 Tripdiolide Tripdiolide C20H24O7 376 ModelSEED 0 1 0 null 0 10000000 10000000 22:14.24;21:15.05;15:12.92 16:-3.62;27:-6.97;22:-3.07;8:-3.01;15:-3.7;5:-4.28 null null null O=C1OCC2=C1[C@@H](O)C[C@]1([C@H]2C[C@H]2[C@@]3([C@@]41O[C@H]4[C@@H]1O[C@@]1([C@H]3O)C(C)C)O2)C PUJWFVBVNFXCHZ-SQEQANQOSA-N 9740 InChI=1S/C20H24O7/c1-7(2)18-13(26-18)14-20(27-14)17(3)5-10(21)12-8(6-24-15(12)22)9(17)4-11-19(20,25-11)16(18)23/h7,9-11,13-14,16,21,23H,4-6H2,1-3H3/t9-,10-,11-,13-,14-,16+,17-,18-,19+,20+/m0/s1 C09202 cpd06098 MNXM54836 Gelsemicine Gelsemicine C20H27N2O4 359 ModelSEED 1 1 0 null 0 10000000 10000000 14:-6.77;21:11.3;1:-3.42;12:-2.15 null null null CC[C@H]1[NH2+][C@@H]2[C@@H]3[C@@H]1C[C@@H]([C@]1(C2)c2ccc(cc2N(C1=O)OC)OC)OC3 RIHQHYIWKHVLRH-XKTBTPLDSA-O 5293 InChI=1S/C20H26N2O4/c1-4-15-12-8-18-20(9-16(21-15)13(12)10-26-18)14-6-5-11(24-2)7-17(14)22(25-3)19(20)23/h5-7,12-13,15-16,18,21H,4,8-10H2,1-3H3/p+1/t12-,13+,15-,16+,18-,20+/m1/s1 C09203 cpd06099 MNXM88131 Triptolide Triptolide C20H24O6 360 ModelSEED 0 1 0 null 0 10000000 10000000 21:14.89;15:12.93 16:-3.62;26:-6.89;8:-3.01;15:-3.7;5:-4.28 null null null O=C1OCC2=C1CC[C@]1([C@H]2C[C@H]2[C@@]3([C@@]41O[C@H]4[C@@H]1O[C@@]1([C@H]3O)C(C)C)O2)C DFBIRQPKNDILPW-CIVMWXNOSA-N 9747 InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1 C09204 cpd06100 MNXM89430 Zoapatanol Zoapatanol C20H34O4 338 ModelSEED 0 1 0 null 0 -54.47 2.65649 8:14.07;18:15.63 2:-3.19;8:-3.2;18:-2.53;20:-7.48 null null null OC/C=C/1\CC[C@H]([C@](OC1)(C)CCC[C@H](C(=O)CC=C(C)C)C)O XRDHAXIOHKTIGF-JECBFZOVSA-N 10123 InChI=1S/C20H34O4/c1-15(2)7-9-18(22)16(3)6-5-12-20(4)19(23)10-8-17(11-13-21)14-24-20/h7,11,16,19,21,23H,5-6,8-10,12-14H2,1-4H3/b17-11+/t16-,19-,20+/m1/s1 C09205 cpd06101 MNXM46735 Cichoriin Cichoriin C15H16O9 340 ModelSEED 0 1 0 null 0 -264.63 2.38607 24:15.2;23:13.53;13:9.69;19:12.65;22:14.6 19:-3.74;22:-3.51;23:-3.49;15:-4.11;24:-2.9;13:-5.09 null null null OC[C@H]1O[C@@H](Oc2cc3oc(=O)ccc3cc2O)[C@@H]([C@H]([C@@H]1O)O)O WNBCMONIPIJTSB-TVKJYDDYSA-N HMDB30821 3693 InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 C09206 CPD-14429 cpd06102 MNXM54837 Gelsemine Gelsemine C20H22N2O2 322 ModelSEED 0 1 0 null 0 10000000 10000000 11:12.25 1:-3.09;18:7.95;11:-0.85 null null null C=C[C@]12C[NH+]([C@H]3[C@@H]2[C@]2([C@@H]4C[CH]1[C@@H]3CO4)C(=O)Nc1c2cccc1)C NFYYATWFXNPTRM-ICFOCEFXSA-O 5294 InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/p+1/t11-,13?,15+,16+,17-,19-,20-/m0/s1 C09207 cpd06103 MNXM55922 Haplophytine Haplophytine C37H40N4O7 652 ModelSEED 0 1 0 null 0 10000000 10000000 19:8.51 7:-6.27;5:3.41;27:2;19:-6.21;44:-8.01;40:-0.32 null null null COc1c2N(C)[C@H]3[C@]4(c2cc(c1OC)[C@@]12CCN([C@]5(C2=O)N(c2c1cccc2O)C(=O)CC5)C)CCN1[C@]24OC(=O)C[C@]2(C=C3)CCC1 SFSFAWRKKRGBKI-ZLEWMSNTSA-N 5619 InChI=1S/C37H40N4O7/c1-38-17-14-34(21-7-5-8-24(42)28(21)41-26(43)10-13-36(38,41)32(34)45)23-19-22-29(31(47-4)30(23)46-3)39(2)25-9-12-33-11-6-16-40-18-15-35(22,25)37(33,40)48-27(44)20-33/h5,7-9,12,19,25,42H,6,10-11,13-18,20H2,1-4H3/t25-,33-,34-,35-,36+,37+/m1/s1 C09208 cpd06104 MNXM11747 Harman Harman C12H10N2 182 ModelSEED 0 1 0 null 0 98.08 2.55503 7:13.72 12:5.97 null null null Cc1nccc2c1[nH]c1c2cccc1 PSFDQSOCUJVVGF-UHFFFAOYSA-N HMDB35196 5623 InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 C09209 C09209 CPD66-92 cpd06105 MNXM4210 Columbianetin Columbianetin C14H14O4 246 ModelSEED 0 1 0 null 0 -93.77 2.87145 18:14.45 9:-7.18;18:-3.04;12:-6.39 null null null O=c1ccc2c(o1)c1C[C@@H](Oc1cc2)C(O)(C)C YRAQEMCYCSSHJG-NSHDSACASA-N 3828;437678;59948 InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m0/s1 C09210;C19707 CPD-9799 cpd06106 MNXM56589 Hodgkinsine Hodgkinsine C33H38N6 518 ModelSEED 0 1 0 null 0 190.9 10.591 6:15.92;19:15.69;31:16.36 1:6.24;14:5.74;26:6.74;6:0.79;19:0;31:1.45 null null null CN1CC[C@]2([C@@H]1Nc1c2cccc1)c1cccc2c1N[C@H]1[C@@]2(CCN1C)[C@@]12CC[NH+]([C@@H]1Nc1c2cccc1)C DPVWJPVYOXKFRQ-BDMNMGLZSA-O 5741 InChI=1S/C33H38N6/c1-37-18-15-31(21-9-4-6-13-25(21)34-28(31)37)23-11-8-12-24-27(23)36-30-33(24,17-20-39(30)3)32-16-19-38(2)29(32)35-26-14-7-5-10-22(26)32/h4-14,28-30,34-36H,15-20H2,1-3H3/p+1/t28-,29+,30-,31-,32-,33+/m1/s1 C09211 cpd06107 MNXM33134 11-Hydroxycanthin-6-one 11-Hydroxycanthin-6-one C14H8N2O2 236 ModelSEED 0 1 0 null 0 10000000 10000000 18:8.88 18:-5.66;10:4.67 null null null Oc1cccc2c1c1ccnc3c1n2c(=O)cc3 KXFAUPPCQVBDBN-UHFFFAOYSA-N 715 InChI=1S/C14H8N2O2/c17-11-3-1-2-10-13(11)8-6-7-15-9-4-5-12(18)16(10)14(8)9/h1-7,17H C09212 cpd06108 MNXM56977 Lenticin Lenticin C14H18N2O2 246 ModelSEED 0 1 0 null 0 31.7 2.50729 18:2.6;7:16.09 2:-7.38 null null null [O-]C(=O)[C@@H]([N+](C)(C)C)Cc1c[nH]c2c1cccc2 AOHCBEAZXHZMOR-ZDUSSCGKSA-N HMDB61115 5832 InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1 C09213 cpd06109 MNXM105677 Ibogaine Ibogaine C20H27N2O 311 ModelSEED 1 1 0 null 0 10000000 10000000 9:17.08 16:-0.31;19:9.47 null null null CC[C@H]1C[C@@H]2C[NH+]3[C@@H]1[C@@H](C2)c1[nH]c2c(c1CC3)cc(cc2)OC HSIBGVUMFOSJPD-NXWOVTFFSA-O 5852 InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/p+1/t12-,13-,17-,20-/m0/s1 C09214 cpd06110 MNXM57029 Ibogamine Ibogamine C19H25N2 281 ModelSEED 1 1 0 null 0 10000000 10000000 9:16.81 16:-5.44;19:9.57 null null null CC[C@H]1C[C@@H]2C[NH+]3[C@@H]1[C@@H](C2)c1[nH]c2c(c1CC3)cccc2 LRLCVRYKAFDXKU-YGOSVGOTSA-O 5853 InChI=1S/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/p+1/t12-,13+,16+,19+/m1/s1 C09215 cpd06111 MNXM48757 Daphnoretin Daphnoretin C19H12O7 352 ModelSEED 0 1 0 null 0 -136.63 3.50548 14:9.24 12:-6.38;14:-5.17;13:-7.72;26:-7 null null null COc1cc2cc(Oc3ccc4c(c3)oc(=O)cc4)c(=O)oc2cc1O JRHMMVBOTXEHGJ-UHFFFAOYSA-N 4324 InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3 C09216 cpd06112 MNXM527474 Isoajmaline Isoajmaline C20H27N2O2 327 ModelSEED 1 1 0 null 0 10000000 10000000 11:14.36;22:13.32 7:0.88;11:-3.1;13:7.4;22:-3.52 null null null CC[C@@H]1[C@@H]2C[C@@H]3[NH+]([C@H]1O)[C@@H]1[CH]2[C@@H](O)[C@]2([C@H]3N(C)c3c2cccc3)C1 CJDRUOGAGYHKKD-JZQIZOIBSA-O 5979 InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/p+1/t10-,11+,14+,15+,16?,17+,18-,19+,20-/m1/s1 C09217 cpd06113 MNXM95999 Vinrosidine Vinrosidine C46H59N4O9 811 ModelSEED 1 1 0 null 0 10000000 10000000 39:16.32;57:14.49;16:11.34 51:8.34;57:-3.02;26:-7.12;8:-0.24;16:-4.4;6:5.59 null null null COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@]1(C[C@@H]2C[N@H+](CCc5c1[nH]c1c5cccc1)C[C@@](C2)(O)CC)C(=O)OC)CC[NH+]1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1 JXLYSJRDGCGARV-DVOOFMKJSA-P 6429 InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/p+2/t28-,37+,38-,39-,42-,43-,44-,45+,46+/m1/s1 C09218 cpd06114 MNXM59995 Leurosine Leurosine C46H57N4O9 809 ModelSEED 1 1 0 null 0 10000000 10000000 39:16.31;16:11.34 57:-4.86;26:-7.12;8:-0.24;16:-4.4;51:7.8;6:5.59 null null null COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@]1(C[C@@H]2C[N@H+](CCc5c1[nH]c1c5cccc1)C[C@]1([C@@H]2O1)CC)C(=O)OC)CC[NH+]1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1 LPGWZGMPDKDHEP-HLTPFJCJSA-P 6430 InChI=1S/C46H56N4O9/c1-8-42-16-12-18-50-20-17-44(37(42)50)30-21-31(34(55-5)22-33(30)48(4)38(44)46(54,41(53)57-7)39(42)58-26(3)51)45(40(52)56-6)23-27-24-49(25-43(9-2)36(27)59-43)19-15-29-28-13-10-11-14-32(28)47-35(29)45/h10-14,16,21-22,27,36-39,47,54H,8-9,15,17-20,23-25H2,1-7H3/p+2/t27-,36-,37+,38-,39-,42-,43+,44-,45+,46+/m1/s1 C09219 cpd06115 MNXM60969 Mahanimbine Mahanimbine C23H25NO 331 ModelSEED 0 1 0 null 0 76.26 4.0259 4:14.85 10:-6.73 null null null CC(=CCCC1(C)C=Cc2c(O1)c(C)cc1c2[nH]c2c1cccc2)C HTNVFUBCWIYPJN-UHFFFAOYSA-N HMDB30318 6646 InChI=1S/C23H25NO/c1-15(2)8-7-12-23(4)13-11-18-21-19(14-16(3)22(18)25-23)17-9-5-6-10-20(17)24-21/h5-6,8-11,13-14,24H,7,12H2,1-4H3 C09220 cpd06116 MNXM61366 Melosatin A Melosatin A C21H23NO4 353 ModelSEED 0 1 0 null 0 -42.09 2.34725 5:7.31 5:-2.66;21:-7.69;26:-9.54;22:-6.47 null null null COc1cc(CCCCCc2ccccc2)c2c(c1OC)NC(=O)C2=O YRBBTNSJJXHMPP-UHFFFAOYSA-N 6739 InChI=1S/C21H23NO4/c1-25-16-13-15(12-8-4-7-11-14-9-5-3-6-10-14)17-18(20(16)26-2)22-21(24)19(17)23/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3,(H,22,23,24) C09221 cpd06117 MNXM61367 Melosatin B Melosatin B C19H19NO2 293 ModelSEED 0 1 0 null 0 7.57 2.04577 5:8.07 22:-9.29;5:-2 null null null O=C1Nc2c(C1=O)c(CCCCCc1ccccc1)ccc2 FHHUFXFTSWTUMR-UHFFFAOYSA-N 6740 InChI=1S/C19H19NO2/c21-18-17-15(12-7-13-16(17)20-19(18)22)11-6-2-5-10-14-8-3-1-4-9-14/h1,3-4,7-9,12-13H,2,5-6,10-11H2,(H,20,21,22) C09222 cpd06118 MNXM61475 Mesembrenone Mesembrenone C17H21NO3 287 ModelSEED 0 1 0 null 0 -6.09 3.61106 7:17.78 18:-7.58;6:6.56;16:-5.55;19:-6.42 null null null COc1cc(ccc1OC)[C@]12C=CC(=O)C[C@@H]2[NH+](CC1)C HDNHBCSWFYFPAN-IRXDYDNUSA-O 6777 InChI=1S/C17H21NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-7,10,16H,8-9,11H2,1-3H3/p+1/t16-,17-/m0/s1 C09223 cpd06119 MNXM61476 Mesembrine Mesembrine C17H23NO3 289 ModelSEED 0 1 0 null 0 -15.1 3.68984 7:17.84 6:6.66;19:-6.33;18:-7.38;16:-7.99 null null null COc1ccc(cc1OC)[C@]12CCC(=O)C[C@@H]2[NH+](CC1)C DAHIQPJTGIHDGO-IRXDYDNUSA-O 6778 InChI=1S/C17H23NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,16H,6-9,11H2,1-3H3/p+1/t16-,17-/m0/s1 C09224 cpd06120 MNXM61477 Mesembrinol Mesembrinol C17H25NO3 291 ModelSEED 0 1 0 null 0 -21.66 3.68676 16:15.22 19:-6.33;6:7.89;18:-7.56;16:-2.7 null null null COc1ccc(cc1OC)[C@]12CC[C@H](C[C@@H]2[NH+](CC1)C)O KPMLOZVRLWHOBN-COXVUDFISA-O 6779 InChI=1S/C17H25NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,13,16,19H,6-9,11H2,1-3H3/p+1/t13-,16+,17+/m1/s1 C09225 cpd06121 MNXM106728 Mitragynine Mitragynine C23H30N2O4 398 ModelSEED 0 1 0 null 0 2.58 3.10153 1:16.67 28:-6.79;12:7.33;25:-8.81;22:-5.95 null null null CO/C=C(\[C@H]1C[C@@H]2[NH+](C[C@H]1CC)CCc1c2[nH]c2c1c(OC)ccc2)/C(=O)OC LELBFTMXCIIKKX-QVRQZEMUSA-O HMDB41933 6956 InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/p+1/b17-13+/t14-,16+,19+/m1/s1 C09226 cpd06122 MNXM62248 Mitraphylline Mitraphylline C21H24N2O4 368 ModelSEED 0 1 0 null 0 -71.68 4.52491 20:12.31 27:-8.81;20:-0.83;10:7.72;7:-6.13 null null null COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1C[C@@H]1[NH+](C2)CC[C@@]21C(=O)Nc1c2cccc1)C JMIAZDVHNCCPDM-DAFCLMLCSA-O 6957 InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/p+1/t12-,13-,14+,18-,21+/m0/s1 C09227 cpd06123 MNXM106796 Murrayanine Murrayanine C14H11NO2 225 ModelSEED 0 1 0 null 0 15.99 2.77015 6:13.48 17:-7.29;11:-6.47 null null null COc1cc(C=O)cc2c1[nH]c1c2cccc1 FWNZQNAJETXQPP-UHFFFAOYSA-N HMDB38849 69934;7028 InChI=1S/C14H11NO2/c1-17-13-7-9(8-16)6-11-10-4-2-3-5-12(10)15-14(11)13/h2-8,15H,1H3 C09228 cpd06124 MNXM65253 Ochrolifuanine A Ochrolifuanine A C29H34N4 438 ModelSEED 0 1 0 null 0 196.15 5.23168 25:16.68;4:16.08 3:-9.64;23:9.27;5:7.93;24:-9.04 null null null CC[C@H]1C[NH+]2CCc3c([C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c1[nH]c1c2cccc1)[nH]c1c3cccc1 BYHWAEAVIGYEBJ-QJTMEEEXSA-P 7720 InChI=1S/C29H34N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,26-27,30-32H,2,11-17H2,1H3/p+2/t18-,19-,26+,27-/m0/s1 C09229 cpd06125 MNXM65499 Olivacine Olivacine C17H14N2 246 ModelSEED 0 1 0 null 0 99.99 3.93168 6:14.8 17:5.67 null null null Cc1nccc2c1cc1c3ccccc3[nH]c1c2C ZIXGXMMUKPLXBB-UHFFFAOYSA-N 7767 InChI=1S/C17H14N2/c1-10-12-7-8-18-11(2)14(12)9-15-13-5-3-4-6-16(13)19-17(10)15/h3-9,19H,1-2H3 C09230 cpd06126 MNXM107661 Perlolyrine Perlolyrine C16H12N2O2 264 ModelSEED 0 1 0 null 0 63.62 3.16332 4:12.44;20:13.83 20:-3.33;8:2.79;12:-6.3 null null null OCc1ccc(o1)c1nccc2c1[nH]c1c2cccc1 KFUCYPGCMLPUMT-UHFFFAOYSA-N HMDB30327 69444;8026 InChI=1S/C16H12N2O2/c19-9-10-5-6-14(20-10)16-15-12(7-8-17-16)11-3-1-2-4-13(11)18-15/h1-8,18-19H,9H2 C09231 cpd06127 MNXM75271 Physovenine Physovenine C14H18N2O3 262 ModelSEED 0 1 0 null 0 -64.2 3.69468 17:14.77 17:-2.41;8:-6.02;11:-3.4 null null null CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCO[C@@H]1N2C LXTKNVLLWOLCOV-JSGCOSHPSA-N 8188 InChI=1S/C14H18N2O3/c1-14-6-7-18-12(14)16(3)11-5-4-9(8-10(11)14)19-13(17)15-2/h4-5,8,12H,6-7H2,1-3H3,(H,15,17)/t12-,14-/m0/s1 C09232 cpd06128 MNXM79643 Psychotridine Psychotridine C55H62N10 862 ModelSEED 0 1 0 null 0 320.86 17.6419 46:15.92;58:15.69;20:15.69 23:6.2;10:6.51;61:5.49;34:5.89;49:6.92;20:1.29 null null null CN1CCC2([CH]1Nc1c2cccc1)c1cccc2c1N[CH]1C2(CC[NH+]1C)C12CCN([CH]1Nc1c2cccc1C12CCN([CH]1Nc1c2cccc1C12CCN([CH]1Nc1c2cccc1)C)C)C DVJSMVZSIBHXAO-UHFFFAOYSA-O 8621 InChI=1S/C55H62N10/c1-61-28-23-51(33-13-6-8-21-41(33)56-46(51)61)35-15-10-16-36-43(35)58-48-53(36,25-30-63(48)3)38-18-12-20-40-45(38)60-50-55(40,27-32-65(50)5)54-26-31-64(4)49(54)59-44-37(17-11-19-39(44)54)52-24-29-62(2)47(52)57-42-22-9-7-14-34(42)52/h6-22,46-50,56-60H,23-32H2,1-5H3/p+1 C09233 cpd06129 MNXM80072 Quadrigemine A Quadrigemine A C44H50N8 690 ModelSEED 0 1 0 null 0 255.88 14.1153 33:15.92;1:15.92;8:15.69;45:15.69 36:6.04;22:6.84;8:0.84;48:5.6;11:6.41;45:1.4 null null null CN1CCC2([CH]1Nc1c2cccc1C12CCN([CH]1Nc1c2cccc1)C)C12CC[NH+]([CH]1Nc1c2cccc1C12CCN([CH]1Nc1c2cccc1)C)C XRCKDTICIIHERM-UHFFFAOYSA-P 8689 InChI=1S/C44H50N8/c1-49-23-19-41(27-11-5-7-17-33(27)45-37(41)49)29-13-9-15-31-35(29)47-39-43(31,21-25-51(39)3)44-22-26-52(4)40(44)48-36-30(14-10-16-32(36)44)42-20-24-50(2)38(42)46-34-18-8-6-12-28(34)42/h5-18,37-40,45-48H,19-26H2,1-4H3/p+2 C09234 cpd06130 MNXM30342 Quebrachamine Quebrachamine C19H27N2 283 ModelSEED 1 1 0 null 0 10000000 10000000 5:17.13 15:9.4;4:-3.31 null null null CC[C@@]12CCC[N@@H+](C2)CCc2c(CC1)[nH]c1c2cccc1 FDNDLNFGITWTOZ-LJQANCHMSA-O HMDB30260 110 InChI=1S/C19H26N2/c1-2-19-10-5-12-21(14-19)13-9-16-15-6-3-4-7-17(15)20-18(16)8-11-19/h3-4,6-7,20H,2,5,8-14H2,1H3/p+1/t19-/m1/s1 C09235 cpd06131 MNXM108552 Rhyncophylline Rhyncophylline C22H28N2O4 384 ModelSEED 0 1 0 null 0 -52.33 3.89575 10:12.31 12:7.77;10:-0.83;24:-5.95;23:-8.78 null null null CO/C=C(\[C@H]1C[C@@H]2[NH+](C[C@@H]1CC)CC[C@@]12C(=O)Nc2c1cccc2)/C(=O)OC DAXYUDFNWXHGBE-KAXDATADSA-O 70069 InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/p+1/b16-13+/t14-,15-,19-,22+/m0/s1 C09236 cpd06132 MNXM81135 Roxburghine B Roxburghine B C31H32N4O2 492 ModelSEED 0 1 0 null 0 125.58 6.60745 7:16.64;26:16.03 12:8.25;8:-9.25;21:4.02 null null null COC(=O)C1=CN2CCc3c([C@]2([C@H]2[C@@H]1C[C@H]1[NH+](C2)CCc2c1[nH]c1c2cccc1)C)[nH]c1c3cccc1 SHKMVIVFLHPOSB-TVRWTGHXSA-O 8903 InChI=1S/C31H32N4O2/c1-31-24-17-34-13-11-20-18-7-3-5-9-25(18)32-28(20)27(34)15-22(24)23(30(36)37-2)16-35(31)14-12-21-19-8-4-6-10-26(19)33-29(21)31/h3-10,16,22,24,27,32-33H,11-15,17H2,1-2H3/p+1/t22-,24-,27-,31-/m1/s1 C09237 cpd06133 MNXM81190 Rutecarpine Rutecarpine C18H13N3O 287 ModelSEED 0 1 0 null 0 106.84 4.14327 7:13.44 14:1.17 null null null O=c1c2ccccc2nc2n1CCc1c2[nH]c2c1cccc2 ACVGWSKVRYFWRP-UHFFFAOYSA-N HMDB42010 8922 InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2 C09238 cpd06134 MNXM4104 Sarpagine Sarpagine C19H22N2O2 310 ModelSEED 0 1 0 null 0 10000000 10000000 23:9.55;6:17.39;22:15.41 11:6.64;1:-4.01;22:-2.62;23:-5.51 null null null OC[CH]1[C@@H]2Cc3c([C@H]4N2C/C(=C/C)/[C@@H]1C4)[nH]c1c3cc(O)cc1 VTVQHYQGTTVKDE-CCUKBNNFSA-N 9036 InChI=1S/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3/b10-2-/t12-,15+,17-,18-/m0/s1 C09239 CPD-4243 cpd06135 MNXM81848 Sempervirine Sempervirine C19H17N2 273 ModelSEED 1 1 0 null 0 167.42 5.18877 7:10.87 null null null C1CCc2c(C1)cc1n(c2)ccc2c1nc1c2cccc1 UQVUEULZDJRMJR-UHFFFAOYSA-O 9104 InChI=1S/C19H16N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-12H,1-2,5-6H2/p+1 C09240 cpd06136 MNXM12934 Serpentine Serpentine C21H21N2O3 349 ModelSEED 1 1 0 null 0 22.14 4.00194 7:11.85 26:-8.76;21:-6.05 null null null COC(=O)C1=C2Cc3[n+](C[C-]2[C@@H](OC1)C)ccc1c3[nH]c2c1cccc2 WYTGDNHDOZPMIW-VBNZEHGJSA-O 9119 InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/p+1/t12-,15-,16+/m0/s1 C09241 CPD-19532 cpd06137 MNXM83238 Tabernamine Tabernamine C40H50N4O2 618 ModelSEED 2 1 0 null 0 10000000 10000000 9:16.91;32:15.63 31:-8.29;45:-7.32;16:-5.21;39:7.43;19:9.56 null null null COC(=O)[CH]1[C@@H]2C[C@H](c3ccc4c(c3)[nH]c3c4CC[NH+]4[C@@H]5[C@H]3C[C@@H](C4)C[C@@H]5CC)c3c(C[C@H]1[NH+](C/C/2=C/C)C)c1ccccc1[nH]3 MTARGWPMLJBYNG-SESIEVFNSA-P 9385 InChI=1S/C40H48N4O2/c1-5-23-15-22-16-32-37-28(13-14-44(20-22)39(23)32)27-12-11-25(17-34(27)42-37)30-18-29-24(6-2)21-43(3)35(36(29)40(45)46-4)19-31-26-9-7-8-10-33(26)41-38(30)31/h6-12,17,22-23,29-30,32,35-36,39,41-42H,5,13-16,18-21H2,1-4H3/p+2/b24-6-/t22-,23-,29-,30+,32-,35+,36?,39-/m0/s1 C09242 cpd06138 MNXM13009 Tetrahydroharmine Tetrahydroharmine C13H16N2O 216 ModelSEED 0 1 0 null 0 59.79 2.58466 7:16.3 12:9.11;1:-8.1;15:-6.31 null null null COc1ccc2c(c1)[nH]c1c2CC[NH2+][C@@H]1C ZXLDQJLIBNPEFJ-MRVPVSSYSA-O 9485 InChI=1S/C13H16N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3/p+1/t8-/m1/s1 C09243 cpd06139 MNXM1387 Tabersonine Tabersonine C21H24N2O2 336 ModelSEED 0 1 0 null 0 10000000 10000000 9:17.59 7:6.1;9:-1.7 null null null COC(=O)[CH]1C[C@]2(CC)C=CC[NH+]3[C@@H]2[C@@]2(C1=Nc1c2cccc1)CC3 FNGGIPWAZSFKCN-ACRUOGEOSA-O 16776;15192;20636;9387;57893 InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/p+1/t19-,20-,21-/m0/s1 C09244 TABERSONINE cpd06140 MNXM86972 Thienodolin Thienodolin C11H7ClN2OS 250 ModelSEED 0 1 0 null 0 42.25 2.62403 5:10.6;14:15.24 14:-0.86;6:-8.99 null null null Clc1ccc2c(c1)[nH]c1c2cc(s1)C(=O)N LREDECYEGMWOAR-UHFFFAOYSA-N 9543 InChI=1S/C11H7ClN2OS/c12-5-1-2-6-7-4-9(10(13)15)16-11(7)14-8(6)3-5/h1-4,14H,(H2,13,15) C09245 cpd06141 MNXM45075 Toxiferine I Toxiferine I C40H46N4O2 614 ModelSEED 2 1 0 null 0 10000000 10000000 46:15.92;34:15.31 7:2.02;21:-0.08;34:-2.53;46:-2.53 null null null OC/C=C\1/C[N@+]2(C)CC[C@@]34[C@@H]2C[C@@H]1C1=CN2c5ccccc5[C@]56[C@@H]2C(=CN([C@H]31)c1c4cccc1)[C@H]1C[C@@H]6[N@@+](CC5)(C/C/1=C/CO)C IIYHWTVUYIYKKG-QQRSFBQTSA-N 9644 InChI=1S/C40H46N4O2/c1-43-15-13-39-31-7-3-5-9-33(31)41-22-30-28-20-36-40(14-16-44(36,2)24-26(28)12-18-46)32-8-4-6-10-34(32)42(38(30)40)21-29(37(39)41)27(19-35(39)43)25(23-43)11-17-45/h3-12,21-22,27-28,35-38,45-46H,13-20,23-24H2,1-2H3/q+2/b25-11-,26-12-,29-21-,30-22-/t27-,28-,35-,36-,37-,38-,39+,40+,43-,44-/m0/s1 C09246 cpd06142 MNXM87859 Trichotomine Trichotomine C30H18N4O6 530 ModelSEED -2 1 0 null 0 7.56 6.85019 33:3.35;12:14.25;32:14.85;13:2.75 1:-5.32;22:-5.96 null null null [O-]C(=O)[C@@H]1Cc2c(C3=C/C(=C\4/C=C5N(C4=O)[C@@H](Cc4c5[nH]c5c4cccc5)C(=O)[O-])/C(=O)N13)[nH]c1c2cccc1 LOHPAPKRMNSIDN-GKIAHDCUSA-L 9693 InChI=1S/C30H20N4O6/c35-27-17(11-21-25-15(9-23(29(37)38)33(21)27)13-5-1-3-7-19(13)31-25)18-12-22-26-16(14-6-2-4-8-20(14)32-26)10-24(30(39)40)34(22)28(18)36/h1-8,11-12,23-24,31-32H,9-10H2,(H,37,38)(H,39,40)/p-2/b18-17+/t23-,24-/m0/s1 C09247 cpd06143 MNXM13198 Tubulosine Tubulosine C29H37N3O3 475 ModelSEED 0 1 0 null 0 69.38 4.11778 18:9.76;4:17.43 8:9.11;23:8;32:-6.34;18:-5.51;33:-7.56;2:-3.85 null null null CC[C@H]1C[NH+]2CCc3c([C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c1[nH]c1c2cc(cc1)O)cc(c(c3)OC)OC JRVWIILYWSBUMC-PRUVNFMMSA-P 9775 InChI=1S/C29H37N3O3/c1-4-17-16-32-10-8-18-13-27(34-2)28(35-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-6,13-15,17,19,25-26,30-31,33H,4,7-12,16H2,1-3H3/p+2/t17-,19-,25+,26-/m0/s1 C09248 cpd06144 MNXM88619 Usambarensine Usambarensine C29H28N4 432 ModelSEED 0 1 0 null 0 248.05 5.50937 4:16.38;25:13.61 23:5.47;3:-9.36;5:6.98 null null null C/C=C\1/CN2CCc3c([C@@H]2C[C@@H]1Cc1nccc2c1[nH]c1c2cccc1)[nH]c1c3cccc1 VUMZOPMHFVDIMF-NLLHOBBWSA-N 9910 InChI=1S/C29H28N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h2-11,13,19,27,31-32H,12,14-17H2,1H3/b18-2-/t19-,27-/m0/s1 C09249 cpd06145 MNXM88620 Usambarine Usambarine C30H34N4 450 ModelSEED 0 1 0 null 0 230.12 5.14478 24:16.68;4:16.07 3:-9.66;23:-9.06;5:8.11;22:7.22 null null null C=C[C@H]1C[NH+]2CCc3c([C@@H]2C[C@@H]1C[C@@H]1[NH+](C)CCc2c1[nH]c1c2cccc1)[nH]c1c3cccc1 JICXOAIUPFUZPK-DXBSEXLMSA-P 9911 InChI=1S/C30H34N4/c1-3-19-18-34-15-13-24-22-9-5-7-11-26(22)32-30(24)28(34)17-20(19)16-27-29-23(12-14-33(27)2)21-8-4-6-10-25(21)31-29/h3-11,19-20,27-28,31-32H,1,12-18H2,2H3/p+2/t19-,20-,27-,28-/m0/s1 C09250 cpd06146 MNXM88879 Vincamine Vincamine C21H26N2O3 354 ModelSEED 0 1 0 null 0 10000000 10000000 25:10.8 23:-7.67;25:-4.63;17:6.98 null null null COC(=O)[C@@]1(O)C[C@]2(CC)CCCN3[C@@H]2c2n1c1ccccc1c2CC3 RXPRRQLKFXBCSJ-GIVPXCGWSA-N 9985 InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1 C09251 cpd06147 MNXM89017 Voacamine Voacamine C43H54N4O5 706 ModelSEED 2 1 0 null 0 10000000 10000000 11:15.56;34:16.81 24:-7.37;41:-3.73;18:7.42;49:-9.45;44:8.98 null null null COC(=O)[CH]1[C@H]2C[C@H](c3cc4[nH]c5c(c4cc3OC)CC[NH+]3[C@@H]4[C@]5(C[C@H](C[C@@H]4CC)C3)C(=O)OC)c3c(C[C@H]1[NH+](C/C/2=C/C)C)c1ccccc1[nH]3 VCMIRXRRQJNZJT-XRMSBCOFSA-P HMDB15597 10014 InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/p+2/b25-8-/t23-,24-,28-,31+,35+,37?,40-,43+/m0/s1 C09252 cpd06148 MNXM89019 Vobasine Vobasine C21H24N2O3 352 ModelSEED 0 1 0 null 0 10000000 10000000 11:12.33;7:18.87 26:-7.39;18:7.21;25:-8.11 null null null COC(=O)[CH]1[C@H]2Cc3c(C(=O)C[C@H]1/C(=C\C)/CN2C)[nH]c1c3cccc1 TYPMTMPLTVSOBU-XJHWFDBESA-N 10015 InChI=1S/C21H24N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h4-8,14,17,19,22H,9-11H2,1-3H3/b12-4-/t14-,17-,19-/m0/s1 C09253 cpd06149 MNXM89022 Vobtusine Vobtusine C43H50N4O6 718 ModelSEED 0 1 0 null 0 10000000 10000000 53:12.5;8:17.6 53:-3.89;43:-3.51;22:6.35;48:-2.92;6:5.34;8:-1.63 null null null COC(=O)[CH]1C[C@@]23CCO[C@H]3[C@]3(C[NH+]4[C@@H]2[C@@]2(C1=Nc1c2cccc1)CC4)C[C@@H]1C[C@]24CCO[C@H]2CC[NH+]2[C@@H]4[C@@]4([C@]1(N(C3)c1cc(OC)ccc41)O)CC2 IIMPGJMHQMBXKL-OPDPKHDKSA-P 10016 InChI=1S/C43H50N4O6/c1-50-30-9-5-7-28-32(30)47-24-38(20-25-21-39-13-18-52-31(39)10-15-45-17-12-42(28,36(39)45)43(25,47)49)23-46-16-11-41-27-6-3-4-8-29(27)44-33(41)26(34(48)51-2)22-40(35(41)46)14-19-53-37(38)40/h3-9,25,31,35-37,44,49H,10-24H2,1-2H3/p+2/t25-,31+,35+,36+,37+,38+,39-,40+,41+,42-,43-/m1/s1 C09254 cpd06150 MNXM89038 Vomicine Vomicine C22H25N2O4 381 ModelSEED 1 1 0 null 0 10000000 10000000 24:8.65;10:18.75 21:-3.24;18:7.62;24:-6.2;7:-2.1;11:-7.97 null null null C[NH+]1CC[C@@]23C(=O)C[C@H]4C(=CCO[C@@H]5[C@H]4[C@@H]2N(c2c3cccc2O)C(=O)C5)C1 ZMTYENXGROJCEA-LNKPQSDASA-O 10019 InChI=1S/C22H24N2O4/c1-23-7-6-22-14-3-2-4-15(25)20(14)24-18(27)10-16-19(21(22)24)13(9-17(22)26)12(11-23)5-8-28-16/h2-5,13,16,19,21,25H,6-11H2,1H3/p+1/t13-,16-,19-,21-,22+/m0/s1 C09255 cpd06151 MNXM89279 Yohimbine Yohimbine C21H26N2O3 354 ModelSEED 0 1 0 null 0 -0.6 3.82495 22:16.39;23:14.77 21:-9.36;26:-7.08;23:-2.9;9:7.51 null null null COC(=O)[C@H]1[C@@H](O)CC[C@@H]2[C@@H]1C[C@@H]1[NH+](C2)CCc2c1[nH]c1c2cccc1 BLGXFZZNTVWLAY-SCYLSFHTSA-O HMDB15464 10093 InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/p+1/t12-,15-,17-,18-,19+/m0/s1 C09256 cpd06152 MNXM48878 Decuroside III Decuroside III C26H34O14 570 ModelSEED 0 1 0 null 0 -410.73 4.67028 22:12.39;27:14.91;25:14.08;36:14.53;37:13.5;33:12.92 33:-3.74;36:-3.51;37:-3.49;27:-2.9;38:-2.9;25:-3.52 null null null OC[C@H]1O[C@@H](OC([C@@H]2Oc3c(C2)cc2c(c3)oc(=O)cc2)(C)C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O FBXYOMVTZDVTHK-LDVHROGYSA-N 4352 InChI=1S/C26H34O14/c1-26(2,16-6-11-5-10-3-4-17(29)36-12(10)7-13(11)35-16)40-25-22(34)20(32)23(15(9-28)38-25)39-24-21(33)19(31)18(30)14(8-27)37-24/h3-5,7,14-16,18-25,27-28,30-34H,6,8-9H2,1-2H3/t14-,15-,16-,18-,19+,20-,21-,22-,23-,24-,25+/m1/s1 C09257 cpd06153 MNXM48879 Decursin Decursin C19H20O5 328 ModelSEED 0 1 0 null 0 -107.87 3.00403 21:-7.37;20:-6.83;6:-6.3 null null null O=C(C=C(C)C)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C CUKSFECWKQBVED-INIZCTEOSA-N 4353 InChI=1S/C19H20O5/c1-11(2)7-18(21)23-16-9-13-8-12-5-6-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/t16-/m0/s1 C09258 cpd06154 MNXM48880 Decursinol Decursinol C14H14O4 246 ModelSEED 0 1 0 null 0 -93.72 2.88667 7:13.99 3:-6.43;7:-3.24;18:-7.2 null null null O=c1ccc2c(o1)cc1c(c2)C[C@@H](C(O1)(C)C)O BGXFQDFSVDZUIW-LBPRGKRZSA-N 4354;65731 InChI=1S/C14H14O4/c1-14(2)12(15)6-9-5-8-3-4-13(16)17-10(8)7-11(9)18-14/h3-5,7,12,15H,6H2,1-2H3/t12-/m0/s1 C09259 cpd06155 MNXM50814 Dihydrosamidin Dihydrosamidin C21H24O7 388 ModelSEED 0 1 0 null 0 -205.41 3.06413 21:-7.62;25:-7.17;23:-6.78;9:-6.3 null null null CC(CC(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)C ALKTVPFKDYZFGA-WOJBJXKFSA-N 4583 InChI=1S/C21H24O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-9,11,19-20H,10H2,1-5H3/t19-,20-/m1/s1 C09260 cpd06156 MNXM51244 Disenecionyl cis-khellactone Disenecionyl cis-khellactone C24H26O7 426 ModelSEED 0 1 0 null 0 -161.86 3.28701 21:-7.5;23:-7.04;25:-6.66;9:-6.21 null null null CC(=CC(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)C=C(C)C)(C)C)C UHWIZIJICYWABA-DHIUTWEWSA-N 4656 InChI=1S/C24H26O7/c1-13(2)11-18(26)29-22-20-16(9-7-15-8-10-17(25)28-21(15)20)31-24(5,6)23(22)30-19(27)12-14(3)4/h7-12,22-23H,1-6H3/t22-,23-/m1/s1 C09261 cpd06157 MNXM31022 (3'R,4'R)-3'-Epoxyangeloyloxy-4'-acetoxy-3',4'-dihydroseselin (3'R,4'R)-3'-Epoxyangeloyloxy-4'-acetoxy-3',4'-dihydroseselin C21H22O8 402 ModelSEED 0 1 0 null 0 -222.3 3.87229 21:-7.37;25:-8.07;27:-3.62;23:-6.91;9:-6.37 null null null CC(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)C1(C)O[CH]1C)(C)C JATBXVRRSYYPIL-SKGLXBPESA-N 192 InChI=1S/C21H22O8/c1-10-21(5,28-10)19(24)27-18-17(25-11(2)22)15-13(29-20(18,3)4)8-6-12-7-9-14(23)26-16(12)15/h6-10,17-18H,1-5H3/t10?,17-,18-,21?/m1/s1 C09262 cpd06158 MNXM8593 Esculetin Esculetin C9H6O4 178 ModelSEED 0 1 0 null 0 -106.15 1.79046 11:8.31;13:12.28 11:-6.34;13:-6.27;12:-6.94 null null null O=c1ccc2c(o1)cc(c(c2)O)O ILEDWLMCKZNDJK-UHFFFAOYSA-N HMDB30819 490095;4852;605090 InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H C09263 CPD-8097 cpd06159 MNXM52575 Esculin Esculin C15H16O9 340 ModelSEED 0 1 0 null 0 -264.63 2.38607 13:9.32;24:15.2;22:13.53;23:12.65;21:14.6 23:-3.74;21:-3.51;22:-3.49;13:-5.17;19:-4.11;24:-2.9 null null null OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@@H]([C@H]([C@@H]1O)O)O XHCADAYNFIFUHF-TVKJYDDYSA-N 4853 InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 C09264 CPD-14461 cpd06160 MNXM53872 Fraxetin Fraxetin C10H8O5 208 ModelSEED 0 1 0 null 0 -130.98 1.95281 8:9.22;12:12.53 12:-5.47;13:-7.19;14:-6.45;8:-4.75 null null null COc1cc2ccc(=O)oc2c(c1O)O HAVWRBANWNTOJX-UHFFFAOYSA-N 5169 InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3 C09265 cpd06161 MNXM53874 Fraxin Fraxin C16H18O10 370 ModelSEED 0 1 0 null 0 -289.46 2.57565 26:15.2;25:13.53;12:8.82;20:12.65;24:14.6 20:-3.74;24:-3.51;25:-3.49;15:-4.11;26:-2.9;12:-5.49 null null null OC[C@H]1O[C@@H](Oc2c(O)c(OC)cc3c2oc(=O)cc3)[C@@H]([C@@H]([C@@H]1O)O)O CRSFLLTWRCYNNX-YJDQBUFVSA-N 5170 InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12-,13-,16+/m1/s1 C09266 cpd06162 MNXM55980 Heliettin Heliettin C19H22O4 314 ModelSEED 0 1 0 null 0 -71.04 2.9468 23:14.45 14:-7.25;23:-3.04;13:-6.42 null null null C=CC(c1cc2cc3C[CH](Oc3cc2oc1=O)C(O)(C)C)(C)C JCDLLLXYAICSQV-UHFFFAOYSA-N 5640 InChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3 C09267 cpd06163 MNXM18350 Herniarin Herniarin C10H8O3 176 ModelSEED 0 1 0 null 0 -52.02 1.76848 12:-7.13;11:-6.21 null null null COc1ccc2c(c1)oc(=O)cc2 LIIALPBMIOVAHH-UHFFFAOYSA-N HMDB29758 5679 InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3 C09268 cpd06164 MNXM105718 Imperatorin Imperatorin C16H14O4 270 ModelSEED 0 1 0 null 0 -43.5 3.09894 8:-3.47;4:-7.94;17:-7.22 null null null CC(=CCOc1c2occc2cc2c1oc(=O)cc2)C OLOOJGVNMBJLLR-UHFFFAOYSA-N HMDB34376 5885;66070 InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3 C09269 cpd06165 MNXM58291 Isosamidin Isosamidin C21H22O7 386 ModelSEED 0 1 0 null 0 -185.16 3.12159 9:-6.25;21:-6.71;23:-7.56;25:-7.1 null null null CC(=O)O[C@@H]1[C@H](OC(=O)C=C(C)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1 VPDWBGHNQKUFNN-WOJBJXKFSA-N 6056 InChI=1S/C21H22O7/c1-11(2)10-16(24)27-19-17-14(28-21(4,5)20(19)25-12(3)22)8-6-13-7-9-15(23)26-18(13)17/h6-10,19-20H,1-5H3/t19-,20-/m1/s1 C09270 cpd06166 MNXM59902 Leptodactylone Leptodactylone C11H10O5 222 ModelSEED 0 1 0 null 0 -116.33 2.07385 11:11.21 15:-7.47;11:-3.42;14:-6.8;8:-6.13 null null null COc1cc(OC)c2c(c1O)oc(=O)cc2 TUFLVKBJDSZLAW-UHFFFAOYSA-N 6411 InChI=1S/C11H10O5/c1-14-7-5-8(15-2)10(13)11-6(7)3-4-9(12)16-11/h3-5,13H,1-2H3 C09271 cpd06167 MNXM60052 Libanorin Libanorin C19H20O5 328 ModelSEED 0 1 0 null 0 -107.92 2.98942 15:-7.36;7:-6.28;19:-6.82 null null null CC(=CC(=O)OC([C@H]1Oc2c(C1)c1oc(=O)ccc1cc2)(C)C)C YCXXSERNLQPDHF-HNNXBMFYSA-N 6450 InChI=1S/C19H20O5/c1-11(2)9-17(21)24-19(3,4)15-10-13-14(22-15)7-5-12-6-8-16(20)23-18(12)13/h5-9,15H,10H2,1-4H3/t15-/m0/s1 C09272 cpd06168 MNXM60686 Luvangetin Luvangetin C15H14O4 258 ModelSEED 0 1 0 null 0 -72.97 3.16694 19:-6.52;6:-7.12;4:-7.99 null null null COc1c2OC(C)(C)C=Cc2cc2c1oc(=O)cc2 XYPWCJWXFYYGPA-UHFFFAOYSA-N 6586 InChI=1S/C15H14O4/c1-15(2)7-6-10-8-9-4-5-11(16)18-12(9)14(17-3)13(10)19-15/h4-8H,1-3H3 C09273 cpd06169 MNXM83239 Tabernanthine Tabernanthine C20H27N2O 311 ModelSEED 1 1 0 null 0 10000000 10000000 9:16.72 19:9.49;16:-4.26;22:-8.42 null null null CC[C@H]1C[C@@H]2C[NH+]3[C@@H]1[C@@H](C2)c1[nH]c2c(c1CC3)ccc(c2)OC UCIDWKVIQZIKEK-NXWOVTFFSA-O 9386 InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-16(6-7-22(11-12)20(13)17)15-5-4-14(23-2)10-18(15)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/p+1/t12-,13-,17-,20-/m0/s1 C09274 cpd06170 MNXM106418 Mammeisin Mammeisin C25H26O5 406 ModelSEED 0 1 0 null 0 -79.82 2.59809 17:8.59;10:6.81;22:18.56 17:-6.35;19:-6.91;23:-7.85;10:-6.42 null null null CC(CC(=O)c1c(O)c2c(cc(=O)oc2c(c1O)CC=C(C)C)c1ccccc1)C JIFOADIANOIMSK-UHFFFAOYSA-M HMDB34269 69990 InChI=1S/C25H26O5/c1-14(2)10-11-17-23(28)22(19(26)12-15(3)4)24(29)21-18(13-20(27)30-25(17)21)16-8-6-5-7-9-16/h5-10,13,15,28-29H,11-12H2,1-4H3/p-1 C09275 cpd06171 MNXM3757 Marmesin Marmesin C14H14O4 246 ModelSEED 0 1 0 null 0 -93.77 2.87145 16:14.45 18:-7.19;16:-3.04;6:-6.4 null null null O=c1ccc2c(o1)cc1c(c2)C[C@H](O1)C(O)(C)C FWYSBEAFFPBAQU-LBPRGKRZSA-N HMDB30786 49080;6695 InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m0/s1 C09276 CPD-8191 cpd06172 MNXM62117 Micromelin Micromelin C15H12O6 288 ModelSEED 0 1 0 null 0 -143.3 4.27738 4:-3.74;11:-8.04;13:-6.28;21:-7.1 null null null COc1cc2oc(=O)ccc2cc1[C@@H]1OC(=O)[C@@]2([C@H]1O2)C VIORQNDMAWQQCV-YDHLFZDLSA-N 6929 InChI=1S/C15H12O6/c1-15-13(21-15)12(20-14(15)17)8-5-7-3-4-11(16)19-9(7)6-10(8)18-2/h3-6,12-13H,1-2H3/t12-,13-,15-/m0/s1 C09277 cpd06173 MNXM588147 Nodakenetin Nodakenetin C14H14O4 246 ModelSEED 0 1 0 null 0 -93.77 2.87145 16:14.45 18:-7.19;16:-3.04;6:-6.4 null null null O=c1ccc2c(o1)cc1c(c2)C[C@@H](O1)C(O)(C)C FWYSBEAFFPBAQU-GFCCVEGCSA-N 132623;49083;7606 InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m1/s1 C09278 cpd06174 MNXM64831 Nodakenin Nodakenin C20H24O9 408 ModelSEED 0 1 0 null 0 -252.25 3.5681 29:15.2;24:12.65;27:14.6;28:13.54 24:-3.74;27:-3.51;20:-3.8;28:-3.49;13:-5.65;29:-2.9 null null null OC[C@H]1O[C@@H](OC([C@@H]2Oc3c(C2)cc2c(c3)oc(=O)cc2)(C)C)[C@@H]([C@H]([C@@H]1O)O)O HXCGUCZXPFBNRD-DNLMCPORSA-N 7607 InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14-,16-,17+,18-,19+/m1/s1 C09279 cpd06175 MNXM107455 Osthol Osthol C15H16O3 244 ModelSEED 0 1 0 null 0 -27.18 1.90713 14:-7.14;11:-6.25 null null null COc1ccc2c(c1CC=C(C)C)oc(=O)cc2 MBRLOUHOWLUMFF-UHFFFAOYSA-N 69832 InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3 C09280 cpd06176 MNXM107456 Ostruthin Ostruthin C19H22O3 298 ModelSEED 0 1 0 null 0 -13.74 2.04686 12:8.84 12:-6.06;13:-6.94 null null null C/C(=C\Cc1cc2ccc(=O)oc2cc1O)/CCC=C(C)C INBMTJJPUABOQJ-VGOFMYFVSA-N 69833;7802 InChI=1S/C19H22O3/c1-13(2)5-4-6-14(3)7-8-15-11-16-9-10-19(21)22-18(16)12-17(15)20/h5,7,9-12,20H,4,6,8H2,1-3H3/b14-7+ C09281 cpd06177 MNXM588606 Oxypeucedanin Oxypeucedanin C16H14O5 286 ModelSEED 0 1 0 null 0 -82.19 3.8062 4:-7.86;19:-7.11;18:-3.46;13:-2.71 null null null O=c1ccc2c(o1)cc1c(c2OC[C@@H]2OC2(C)C)cco1 QTAGQHZOLRFCBU-ZDUSSCGKSA-N 69830;7867 InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3/t13-/m0/s1 C09282 cpd06178 MNXM73447 Peucedanin Peucedanin C15H14O4 258 ModelSEED 0 1 0 null 0 -67.73 2.98685 5:-2.26;8:-8.39;19:-7.3 null null null COc1c(oc2c1cc1ccc(=O)oc1c2)C(C)C YQBNJPACAUPNLV-UHFFFAOYSA-N 8034 InChI=1S/C15H14O4/c1-8(2)14-15(17-3)10-6-9-4-5-13(16)18-11(9)7-12(10)19-14/h4-8H,1-3H3 C09283 cpd06179 MNXM73449 Peucenidin Peucenidin C21H22O7 386 ModelSEED 0 1 0 null 0 -185.21 3.10753 4:-7.11;12:-6.25;23:-6.72;20:-7.57 null null null CC(=O)O[C@@H]1c2c(O[C@@H]1C(OC(=O)C=C(C)C)(C)C)ccc1c2oc(=O)cc1 YTLKDGZSNPIHNO-UXHICEINSA-N 8035 InChI=1S/C21H22O7/c1-11(2)10-16(24)28-21(4,5)20-19(25-12(3)22)17-14(26-20)8-6-13-7-9-15(23)27-18(13)17/h6-10,19-20H,1-5H3/t19-,20+/m1/s1 C09284 cpd06180 MNXM12698 Pimpinellin Pimpinellin C13H10O5 246 ModelSEED 0 1 0 null 0 -94.8 3.1867 13:-8.48;14:-7.58;16:-6.93;8:-3.06 null null null COc1c(OC)c2occc2c2c1ccc(=O)o2 BQPRWZCEKZLBHL-UHFFFAOYSA-N 8213 InChI=1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3 C09285 CPD-9834 cpd06181 MNXM39893 Absinthin Absinthin C30H40O6 496 ModelSEED 0 1 0 null 0 10000000 10000000 29:14.42;19:15.02 36:-7.39;26:-6.79;19:-2.92;29:-2.92 null null null C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]([C@H]1C2=C(C)[C@H]2[C@@H]1[C@@H]1[C@@H]3[C@]2(C(=C1)C)[C@H]1OC(=O)[C@H]([C@@H]1CC[C@]3(C)O)C)(C)O PZHWYURJZAPXAN-ILOFNVQHSA-N HMDB35742 2366 InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+/m0/s1 C09286 cpd06182 MNXM40119 Achillin Achillin C15H18O3 246 ModelSEED 0 1 0 null 0 -47.59 2.86324 14:-5.14;18:-7.27 null null null C[C@H]1C(=O)O[C@H]2[C@H]1CCC(=C1[C@@H]2C(=CC1=O)C)C BJPSSVHNEGMBDQ-OAACRXHESA-N 2425 InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10+,13+,14+/m1/s1 C09287 cpd06183 MNXM40169 Acroptilin Acroptilin C19H23ClO7 398 ModelSEED 0 1 0 null 0 -155.99 6.54518 18:14.02;25:12.17 16:-6.77;18:-3.23;25:-4.03;24:-7.56;19:-3.26 null null null ClCC(C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C-]1C(=C)C(=O)O3)[C@]1([C@H](C2)O)OC1)(O)C RFRUYYQMUJRBAN-LKUPFZQBSA-N 2439 InChI=1S/C19H23ClO7/c1-8-4-11(26-17(23)18(3,24)6-20)13-9(2)16(22)27-15(13)14-10(8)5-12(21)19(14)7-25-19/h10-15,21,24H,1-2,4-7H2,3H3/t10-,11-,12-,13+,14-,15-,18+,19-/m0/s1 C09288 cpd06184 MNXM40511 Alantolactone Alantolactone C15H20O2 232 ModelSEED 0 1 0 null 0 3.15 4.34882 16:-6.88 null null null C[C@H]1CCC[C@]2(C1=C[C@H]1[C@@H](C2)OC(=O)C1=C)C PXOYOCNNSUAQNS-AGNJHWRGSA-N HMDB35906 2540 InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1 C09289 cpd06185 MNXM40521 Alatolide Alatolide C19H26O6 350 ModelSEED 0 1 0 null 0 10000000 10000000 22:15.39;25:14.79 14:-6.67;18:-7.29;25:-2.76;22:-2.76 null null null OCC1=CCCC(=C[C@H]2C(=C(C)C(=O)O2)[C@H](C1)OC(=O)C(C)C)CO IAKJNLGPQQXWAV-YINPGZOOSA-N 2542 InChI=1S/C19H26O6/c1-11(2)18(22)24-15-7-13(9-20)5-4-6-14(10-21)8-16-17(15)12(3)19(23)25-16/h5,8,11,15-17,20-21H,3-4,6-7,9-10H2,1-2H3/b13-5-,14-8-/t15-,16+,17+/m0/s1 C09290 cpd06186 MNXM41707 Amaralin Amaralin C15H20O4 264 ModelSEED 0 1 0 null 0 -79.43 5.78335 9:13.81 9:-3.32;19:-6.86;11:-3.26 null null null C=C1C(=O)O[C@@H]2[C@@H]1C[C@]1(C)[C@@H](O)[C@H]3[C@@H]([C@H]1[C@@H](C2)C)O3 XPNBRTWIMIGGMT-MIPSWGQUSA-N 2620 InChI=1S/C15H20O4/c1-6-4-9-8(7(2)14(17)18-9)5-15(3)10(6)11-12(19-11)13(15)16/h6,8-13,16H,2,4-5H2,1,3H3/t6-,8-,9+,10-,11-,12-,13+,15+/m1/s1 C09291 cpd06187 MNXM41734 Ambrosin Ambrosin C15H18O3 246 ModelSEED 0 1 0 null 0 -40.5 4.57559 10:19.55 11:-5.11;18:-6.9 null null null C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C2=C IFXGCKRDLITNAU-JHSUYXJUSA-N 2629 InChI=1S/C15H18O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6-8,10-11,13H,2,4-5H2,1,3H3/t8-,10-,11-,13+,15-/m0/s1 C09292 cpd06188 MNXM42108 Angustibalin Angustibalin C17H20O5 304 ModelSEED 0 1 0 null 0 -117.79 4.59679 13:19.55 20:-7.27;22:-6.66;14:-5.1 null null null CC(=O)O[C@H]1C2=C(C)C(=O)O[C@@H]2C[C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C DCNRYQODUSSOKC-HKHYKUHTSA-N 2723 InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12-,14-,15+,17+/m1/s1 C09293 cpd06189 MNXM42150 Anisatin Anisatin C15H20O8 328 ModelSEED 0 1 0 null 0 10000000 10000000 13:12.26;17:14.84;8:12.96;21:13.66 21:-3.47;8:-3.71;17:-3.22;19:-7.63;13:-3.93;23:-7 null null null O=C1O[C@H]2C[C@@]3([C@H]1O)[C@H](C)C[C@H]([C@@]3([C@@]1([C@@]2(C)O)COC1=O)O)O GEVWHIDSUOMVRI-UMRKJVLKSA-N 2733 InChI=1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8+,9+,12+,13+,14+,15-/m1/s1 C09294 cpd06190 MNXM42517 Arbusculin A Arbusculin A C15H22O3 250 ModelSEED 0 1 0 null 0 -55.4 4.66491 15:14.7 15:-2.93;17:-6.87 null null null C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1([C@@H]2[C@](C)(O)CCC1)C BVRDNJZFYKHRJQ-CWFCOSEVSA-N 2805 InChI=1S/C15H22O3/c1-9-10-5-8-14(2)6-4-7-15(3,17)12(14)11(10)18-13(9)16/h10-12,17H,1,4-8H2,2-3H3/t10-,11-,12+,14+,15+/m0/s1 C09295 cpd06191 MNXM42527 Archangelolide Archangelolide C29H40O10 548 ModelSEED 0 1 0 null 0 -313.64 3.95135 39:-7.86;10:-6.77;35:-7.09;27:-7.42;4:-6.35 null null null CC[CH](C(=O)O[C@H]1C[C@](C)(OC(=O)C)[C@@H]2[C@H]([C@H]3[C@@H]1[C@](C)(OC(=O)C)C(=O)O3)C(=C[C@H]2OC(=O)/C(=C\C)/C)C)C VIFTUZUHQDHAIL-RDSILWCTSA-N 2809 InChI=1S/C29H40O10/c1-10-14(3)25(32)35-19-12-16(5)21-22(19)28(8,38-17(6)30)13-20(36-26(33)15(4)11-2)23-24(21)37-27(34)29(23,9)39-18(7)31/h10,12,15,19-24H,11,13H2,1-9H3/b14-10-/t15?,19-,20+,21-,22+,23-,24+,28+,29+/m1/s1 C09296 cpd06192 MNXM42532 Arctiopicrin Arctiopicrin C19H26O6 350 ModelSEED 0 1 0 null 0 10000000 10000000 22:14.9;25:15.53 14:-6.68;22:-2.76;18:-7.31;25:-2.65 null null null OCC1=C[C@@H]2OC(=O)C(=C2[C@H](CC(=CCC1)C)OC(=O)[CH](CO)C)C VOOFFTMORIBISQ-UMRVURNHSA-N 2810 InChI=1S/C19H26O6/c1-11-5-4-6-14(10-21)8-16-17(13(3)19(23)25-16)15(7-11)24-18(22)12(2)9-20/h5,8,12,15-17,20-21H,3-4,6-7,9-10H2,1-2H3/b11-5+,14-8-/t12?,15-,16+,17+/m0/s1 C09297 cpd06193 MNXM42533 Arctolide Arctolide C17H20O6 320 ModelSEED 0 1 0 null 0 -119.68 8.12685 11:13.8 23:-7.25;21:-6.63;5:-3.17;11:-3.32 null null null CC(=O)O[C@H]1C[C@@H]2[C@@](C1=C)(O)C[C@H]1[C@H](C[C@]32CO3)OC(=O)C1=C XRCCPOSHMKZPFI-IHFPKREYSA-N 2811 InChI=1S/C17H20O6/c1-8-11-5-17(20)9(2)12(22-10(3)18)4-14(17)16(7-21-16)6-13(11)23-15(8)19/h11-14,20H,1-2,4-7H2,3H3/t11-,12+,13+,14+,16-,17-/m1/s1 C09298 cpd06194 MNXM42599 Arnicolide A Arnicolide A C17H22O5 306 ModelSEED 0 1 0 null 0 -154.02 4.07397 12:19.55 19:-7.37;22:-6.77;13:-5.11 null null null CC(=O)O[C@H]1[C@H]2[C@H](OC(=O)[C@H]2C)C[C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C NEIIKBWBBCJSQU-HESYKRBGSA-N 2829 InChI=1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8-9,11-12,14-15H,7H2,1-4H3/t8-,9+,11+,12-,14-,15+,17+/m1/s1 C09299 cpd06195 MNXM102833 Aromaticin Aromaticin C15H18O3 246 ModelSEED 0 1 0 null 0 -40.5 4.57559 10:19.93 12:-5.03;18:-6.87 null null null C=C1C(=O)O[C@@H]2[C@@H]1C[C@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C OSSDUQKWVVZIGP-SCGWIAOYSA-N 69335;2839 InChI=1S/C15H18O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h4-5,8,10-12H,2,6-7H2,1,3H3/t8-,10-,11+,12+,15+/m1/s1 C09300 cpd06196 MNXM42684 Artabsin Artabsin C15H20O3 248 ModelSEED 0 1 0 null 0 -47.96 2.74037 16:14.31;9:15.92 16:-3.09;18:-7.09 null null null O=C1O[C@H]2[C@H]([C@@H]1C)CC[C@](C1=CCC(=C21)C)(C)O BXBCLQRTBGRRDB-MJVIGCOGSA-N HMDB36641 2848 InChI=1S/C15H20O3/c1-8-4-5-11-12(8)13-10(6-7-15(11,3)17)9(2)14(16)18-13/h5,9-10,13,17H,4,6-7H2,1-3H3/t9-,10-,13-,15-/m0/s1 C09301 cpd06197 MNXM42686 Artecanin Artecanin C15H18O5 278 ModelSEED 0 1 0 null 0 10000000 10000000 20:13.89 20:-3.28;19:-6.87;4:-3.98;11:-3.13 null null null C=C1C(=O)O[C@H]2[C@H]1CC[C@@]([C@@]13[C@@H]2[C@@]2(C)O[C@H]2[C@H]3O1)(C)O KXLUWEYBZBGJRZ-SSISGLGMSA-N 2849 InChI=1S/C15H18O5/c1-6-7-4-5-13(2,17)15-9(8(7)18-12(6)16)14(3)10(19-14)11(15)20-15/h7-11,17H,1,4-5H2,2-3H3/t7-,8-,9-,10-,11+,13+,14+,15-/m0/s1 C09302 cpd06198 MNXM42688 Arteglasin A Arteglasin A C17H20O5 304 ModelSEED 0 1 0 null 0 -95.92 5.38443 22:-7.25;6:-3.3;19:-6.63 null null null CC(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3C1=C(C)C(=O)O3)[C@]1([C@@H](C2)O1)C)C IJNUSISHBLGZMG-JMZZHWKLSA-N 2850 InChI=1S/C17H20O5/c1-7-5-11(20-9(3)18)13-8(2)16(19)21-15(13)14-10(7)6-12-17(14,4)22-12/h11-15H,2,5-6H2,1,3-4H3/t11-,12+,13+,14-,15-,17+/m0/s1 C09303 cpd06199 MNXM42702 Artemisiifolin Artemisiifolin C15H20O4 264 ModelSEED 0 1 0 null 0 10000000 10000000 10:14.36;19:15.18 12:-6.87;10:-3.04;19:-2.76 null null null OCC1=C[C@@H](O)C2=C(C)C(=O)O[C@H]2CC(=CCC1)C WMFCEEAYDCXJCA-MRPJSKIDSA-N 2851 InChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-12(17)14-10(2)15(18)19-13(14)6-9/h4,7,12-14,16-17H,2-3,5-6,8H2,1H3/b9-4+,11-7-/t12-,13+,14+/m1/s1 C09304 cpd06200 MNXM4091 Ficusin Ficusin C11H6O3 186 ModelSEED 0 1 0 null 0 -45.14 3.02167 13:-7.36;12:-3.21 null null null O=c1ccc2c(o1)cc1c(c2)cco1 ZCCUUQDIBDJBTK-UHFFFAOYSA-N HMDB34272 27616;26368;378534;8615 InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H C09305 PHYTOALEXIN-CMPD cpd06201 MNXM4835 so2 Sulfur dioxide O2S 64 ModelSEED 0 1 0 null 0 -71.9 0.5 null null null O=S=O RAHZWNYVWXNFOC-UHFFFAOYSA-N HMDB34834 18422;45789;8992;9351 InChI=1S/O2S/c1-3-2 C09306 so2 SULFUR-DIOXIDE cpd06202 MNXM79675 Pteryxin Pteryxin C21H22O7 386 ModelSEED 0 1 0 null 0 -185.16 3.12159 15:-6.26;26:-7.11;24:-7.57;1:-6.73 null null null C/C=C(\C(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)C)(C)C)/C LYUZYPKZQDYMEE-YRCPKEQFSA-N 8632 InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19-/m1/s1 C09307 cpd06203 MNXM681231 Rutamarin Rutamarin C21H24O5 356 ModelSEED 0 1 0 null 0 -108.49 2.99212 15:-7.47;6:-6.35;25:-6.94 null null null C=CC(c1cc2cc3C[C@H](Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C AWMHMGFGCLBSAY-SFHVURJKSA-N 8920 InChI=1S/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3/t18-/m0/s1 C09308 cpd06204 MNXM108636 Rutarin Rutarin C20H24O10 424 ModelSEED 0 1 0 null 0 -291.73 3.59328 29:15.27;30:14.76;19:14.26;28:13.49;25:12.64 25:-3.74;30:-3.51;28:-3.49;16:-4.11;19:-3.04;29:-2.9 null null null OC[C@H]1O[C@@H](Oc2c3O[C@@H](Cc3cc3c2oc(=O)cc3)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O UGEGARJXBCPKLR-OLDVFUJYSA-N HMDB30884 69039;8921 InChI=1S/C21H26O9/c1-4-11-14(23)15(24)16(25)20(27-11)30-19-17-9(5-6-13(22)29-17)7-10-8-12(21(2,3)26)28-18(10)19/h5-7,11-12,14-16,20,23-26H,4,8H2,1-3H3/t11-,12?,14-,15+,16-,20+/m1/s1 C09309 cpd06205 MNXM81458 Samidin Samidin C21H22O7 386 ModelSEED 0 1 0 null 0 -185.16 3.12159 9:-6.25;25:-6.71;23:-7.56;21:-7.1 null null null CC(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)C=C(C)C)(C)C FNVCLGWRMXTDSM-WOJBJXKFSA-N 9019 InChI=1S/C21H22O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-10,19-20H,1-5H3/t19-,20-/m1/s1 C09310 cpd06206 MNXM81646 Scoparone Scoparone C11H10O4 206 ModelSEED 0 1 0 null 0 -76.85 1.96358 13:-7.74;11:-6.21;12:-7 null null null COc1cc2oc(=O)ccc2cc1OC GUAFOGOEJLSQBT-UHFFFAOYSA-N HMDB30818 9055 InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3 C09311 CPD-14452 cpd06207 MNXM108797 Seselin Seselin C14H12O3 228 ModelSEED 0 1 0 null 0 -48.14 3.12509 11:-6.49;14:-7.23 null null null CC1(C)C=Cc2c(O1)ccc1c2oc(=O)cc1 QUVCQYQEIOLHFZ-UHFFFAOYSA-N HMDB34257 69040;9129 InChI=1S/C14H12O3/c1-14(2)8-7-10-11(17-14)5-3-9-4-6-12(15)16-13(9)10/h3-8H,1-2H3 C09312 cpd06208 MNXM37899 5,6,7-Trimethoxycoumarin 5,6,7-Trimethoxycoumarin C12H12O5 236 ModelSEED 0 1 0 null 0 -101.68 2.27524 6:-6.88;11:-7.5;16:-8.43;14:-6.22 null null null COc1cc2oc(=O)ccc2c(c1OC)OC FOBNRKTURPWTQX-UHFFFAOYSA-N 28126;1993;20508 InChI=1S/C12H12O5/c1-14-9-6-8-7(4-5-10(13)17-8)11(15-2)12(9)16-3/h4-6H,1-3H3 C09313 cpd06209 MNXM88100 Trioxsalen Trioxsalen C14H12O3 228 ModelSEED 0 1 0 null 0 -47.59 2.96123 16:-7.37;13:-2.69 null null null Cc1cc2c(o1)c(C)c1c(c2)c(C)cc(=O)o1 FMHHVULEAZTJMA-UHFFFAOYSA-N HMDB15575 28329;1758;20282 InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3 C09314 cpd06210 MNXM2293 Umbelliferone Umbelliferone C9H6O3 162 ModelSEED 0 1 0 null 0 -66.67 1.72193 11:9.04 12:-6.94;11:-6.01 null null null Oc1ccc2c(c1)oc(=O)cc2 ORHBXUUXSCNDEV-UHFFFAOYSA-N HMDB29865 76452 27510;27187;27188;9858 InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H C09315 CPD-8186 cpd06211 MNXM88958 Visnadin Visnadin C21H24O7 388 ModelSEED 0 1 0 null 0 -205.41 3.06413 25:-7.18;23:-6.79;21:-7.63;9:-6.3 null null null CC[C@H](C(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)C GVBNSPFBYXGREE-CXWAGAITSA-N 10001 InChI=1S/C21H24O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3/t11-,18-,19-/m1/s1 C09316 cpd06212 MNXM89166 Xanthyletin Xanthyletin C14H12O3 228 ModelSEED 0 1 0 null 0 -48.14 3.12509 2:-6.5;17:-7.23 null null null CC1(C)C=Cc2c(O1)cc1c(c2)ccc(=O)o1 QOTBQNVNUBKJMS-UHFFFAOYSA-N 10073 InChI=1S/C14H12O3/c1-14(2)6-5-10-7-9-3-4-13(15)16-11(9)8-12(10)17-14/h3-8H,1-2H3 C09317 cpd06213 MNXM39900 Abyssinone I Abyssinone I C20H18O4 322 ModelSEED 0 1 0 null 0 -55.8 3.35807 12:7.5;3:15.11 12:-6.98;20:-6.4;8:-8.08;2:-7 null null null Oc1ccc2c(c1)O[C@@H](CC2=O)c1ccc2c(c1)C=CC(O2)(C)C MITHUEHYZARDCT-SFHVURJKSA-N 2367 InChI=1S/C20H18O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)18-11-16(22)15-5-4-14(21)10-19(15)23-18/h3-10,18,21H,11H2,1-2H3/t18-/m0/s1 C09318 cpd06214 MNXM39904 Abyssinone V Abyssinone V C25H28O5 408 ModelSEED 0 1 0 null 0 -64.13 2.75798 7:15.83;13:7.27;10:11.3;22:9.07 8:-8.23;22:-6.06;5:-6.83;10:-3.81;13:-7.03 null null null CC(=CCc1cc(cc(c1O)CC=C(C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C LQHKFMYWTKORCE-QFIPXVFZSA-N 2368 InChI=1S/C25H28O5/c1-14(2)5-7-16-9-18(10-17(25(16)29)8-6-15(3)4)22-13-21(28)24-20(27)11-19(26)12-23(24)30-22/h5-6,9-12,22,26-27,29H,7-8,13H2,1-4H3/t22-/m0/s1 C09319 cpd06215 MNXM8259 Afzelechin Afzelechin C15H14O5 274 ModelSEED 0 1 0 null 0 -118.82 2.25443 12:14.31;20:8.7;13:10.76;9:9.53 5:-6.7;9:-6.08;12:-3.17;20:-5.96;13:-6.03 null null null Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C[C@@H]1O)O RSYUFYQTACJFML-DZGCQCFKSA-N HMDB30823 2507 InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15+/m0/s1 C09320 CPD-1962 cpd06216 MNXM34231 2'-Hydroxychalcone 2'-Hydroxychalcone C15H12O2 224 ModelSEED 0 1 0 null 0 13 1.78983 5:17.28;8:8.19 6:-7.45;8:-6.21 null null null O=C(c1ccccc1O)/C=C/c1ccccc1 AETKQQBRKSELEL-ZHACJKMWSA-M 27916;19265;840 InChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-11,16H/p-1/b11-10+ C09321 cpd06217 MNXM40183 Actinodaphine Actinodaphine C18H17NO4 311 ModelSEED 0 1 0 null 0 10000000 10000000 22:9.93 10:-9.5;21:-6.57;17:-7.4;12:9.21;22:-5.12 null null null COc1cc2c(cc1O)C[C@H]1c3c2c2OCOc2cc3CC[NH2+]1 VYJUHRAQPIBWNV-LBPRGKRZSA-O 2444 InChI=1S/C18H17NO4/c1-21-14-7-11-10(5-13(14)20)4-12-16-9(2-3-19-12)6-15-18(17(11)16)23-8-22-15/h5-7,12,19-20H,2-4,8H2,1H3/p+1/t12-/m0/s1 C09322 cpd06218 MNXM40311 Adiantifoline Adiantifoline C42H50N2O9 726 ModelSEED 0 1 0 null 0 10000000 10000000 14:6.76;38:8.18;19:-7.11;39:-5.93;50:-6.38;23:-6.76 null null null COc1cc2c(cc1Oc1cc(OC)c(cc1C[C@@H]1[NH+](C)CCc3c1cc(OC)c(c3)OC)OC)C[C@H]1c3c2c(OC)c(c(c3CCN1C)OC)OC UEKRHVIBSZVFQN-KYJUHHDHSA-O 2487 InChI=1S/C42H50N2O9/c1-43-13-11-23-17-32(45-3)34(47-5)20-27(23)29(43)16-25-19-33(46-4)36(49-7)22-31(25)53-37-18-24-15-30-38-26(12-14-44(30)2)40(50-8)42(52-10)41(51-9)39(38)28(24)21-35(37)48-6/h17-22,29-30H,11-16H2,1-10H3/p+1/t29-,30-/m0/s1 C09323 cpd06219 MNXM30068 (+)-Adlumine (+)-Adlumine C21H21NO6 383 ModelSEED 0 1 0 null 0 -87.54 4.44963 7:14.74 20:-6.96;19:-6.24;10:7.43;26:-7.91;28:-9.62;23:-7.43 null null null COc1cc2c(cc1OC)CC[NH+]([C@@H]2[C@H]1OC(=O)c2c1ccc1c2OCO1)C SZDGAZFTAUFFQH-OALUTQOASA-O 9 InChI=1S/C21H21NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)18(22)19-12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/p+1/t18-,19-/m0/s1 C09324 cpd06220 MNXM40487 Aknadicine Aknadicine C19H23NO5 345 ModelSEED 0 1 0 null 0 10000000 10000000 18:9.89;4:17.65 8:8.86;18:-5.16;14:-7.45;23:-6.61 null null null COC1=C(OC)[C@]23[C@](CC1=O)(CC[NH2+]2)c1c(CC3)ccc(c1O)OC KTRLYLXLXTXHPM-RBUKOAKNSA-O 2529 InChI=1S/C19H23NO5/c1-23-13-5-4-11-6-7-19-17(25-3)16(24-2)12(21)10-18(19,8-9-20-19)14(11)15(13)22/h4-5,20,22H,6-10H2,1-3H3/p+1/t18-,19+/m0/s1 C09325 cpd06221 MNXM40502 Alamarine Alamarine C19H18N2O4 338 ModelSEED 0 1 0 null 0 -4.25 3.61069 24:14.33;17:9.67 3:-4.22;24:-3.09;21:-6.78;22:3.58;17:-5.12 null null null COc1cc2CCn3c(c2cc1O)cc1c(c3=O)cncc1[C@H](O)C HDIPTJUHEOGXQC-SNVBAGLBSA-N 2534 InChI=1S/C19H18N2O4/c1-10(22)14-8-20-9-15-13(14)6-16-12-7-17(23)18(25-2)5-11(12)3-4-21(16)19(15)24/h5-10,22-23H,3-4H2,1-2H3/t10-/m1/s1 C09326 cpd06222 MNXM40505 Alangicine Alangicine C28H36N2O5 480 ModelSEED 0 1 0 null 0 -33 3.93454 34:9.45;14:10.05 25:6.07;5:7.65;33:-7.06;14:-5.17;15:-6.47;34:-5.12 null null null CC[C@H]1C[NH+]2CCc3c([C@@H]2C[C@@H]1CC1=NCCc2c1cc(OC)c(c2)O)cc(c(c3O)OC)OC RVJBPTBCDSPZDC-CEXJFXJFSA-O 2535 InChI=1S/C28H36N2O5/c1-5-16-15-30-9-7-19-21(14-26(34-3)28(35-4)27(19)32)23(30)11-18(16)10-22-20-13-25(33-2)24(31)12-17(20)6-8-29-22/h12-14,16,18,23,31-32H,5-11,15H2,1-4H3/p+1/t16-,18-,23-/m0/s1 C09327 cpd06223 MNXM10613 Alangimarckine Alangimarckine C29H37N3O3 475 ModelSEED 0 1 0 null 0 69.38 4.11778 4:16.38;33:9.9 31:-6.49;2:-9.33;33:-5.17;32:-7.75;8:9.15;22:7.64 null null null CC[C@H]1C[NH+]2CCc3c([C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c1[nH]c1c2cccc1)cc(c(c3O)OC)OC BZIKDLPHKDIUHH-PCYHDRSOSA-P 2536 InChI=1S/C29H37N3O3/c1-4-17-16-32-12-10-21-22(15-26(34-2)29(35-3)28(21)33)25(32)14-18(17)13-24-27-20(9-11-30-24)19-7-5-6-8-23(19)31-27/h5-8,15,17-18,24-25,30-31,33H,4,9-14,16H2,1-3H3/p+2/t17-,18-,24+,25-/m0/s1 C09328 cpd06224 MNXM40506 Alangimarine Alangimarine C19H16N2O3 320 ModelSEED 0 1 0 null 0 50.67 3.73686 17:9.67 21:-6.78;22:3.77;3:-4.21;17:-5.12 null null null COc1cc2CCn3c(c2cc1O)cc1c(c3=O)cncc1C=C JWOCTFIJQXTYOK-UHFFFAOYSA-N 2537 InChI=1S/C19H16N2O3/c1-3-11-9-20-10-15-13(11)7-16-14-8-17(22)18(24-2)6-12(14)4-5-21(16)19(15)23/h3,6-10,22H,1,4-5H2,2H3 C09329 cpd06225 MNXM40507 Alangiside Alangiside C25H31NO10 505 ModelSEED 0 1 0 null 0 -217.63 3.73285 36:15.2;17:9.81;31:12.65;34:14.6;35:13.54 31:-3.74;34:-3.51;27:-4.08;35:-3.49;36:-2.9;3:-3.06 null null null C=C[C@H]1[C@@H](OC=C2[C@H]1C[C@H]1N(C2=O)CCc2c1cc(O)c(c2)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O BCYNGTTVQNJTCV-KFWOGKQRSA-N 2538 InChI=1S/C25H31NO10/c1-3-12-14-7-16-13-8-17(28)18(33-2)6-11(13)4-5-26(16)23(32)15(14)10-34-24(12)36-25-22(31)21(30)20(29)19(9-27)35-25/h3,6,8,10,12,14,16,19-22,24-25,27-31H,1,4-5,7,9H2,2H3/t12?,14-,16-,19-,20-,21+,22-,24+,25+/m1/s1 C09330 cpd06226 MNXM41616 Alpinine Alpinine C23H29NO6 415 ModelSEED 0 1 0 null 0 -61.4 4.03571 6:-7.92;25:-6.93;19:-3.96;4:6.23;21:-7.51;23:-6.4 null null null COc1cc2CCN([C@H]3[C@H](c2cc1OC)O[C@H](OC)c1c3ccc(c1OC)OC)C NGGOLDIRUNJLSH-GIWBLDEGSA-N 2610 InChI=1S/C23H29NO6/c1-24-10-9-13-11-17(26-3)18(27-4)12-15(13)21-20(24)14-7-8-16(25-2)22(28-5)19(14)23(29-6)30-21/h7-8,11-12,20-21,23H,9-10H2,1-6H3/t20-,21+,23+/m1/s1 C09331 cpd06227 MNXM723480 thfglu THF-L-glutamate C24H27N8O9 571 ModelSEED -3 1 0 null 0 -220.95 3.38115 28:2.85;37:2.28;31:15.21;10:10.82;40:3.94 31:-4.42;14:3.39;4:4.64;10:-3.07;12:-5.83 null null null O=C(N[C@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])CC[C@@H](C(=O)[O-])NC(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1)c(=O)[nH]c(n2)N ZAOGJXDWOQXFBW-FGRDXJNISA-K HMDB06825 27650;26909;9483 InChI=1S/C24H30N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26,28H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)/p-3/t13?,14-,15-/m0/s1 C09332 thfglu CPD-17108 cpd06228 MNXM41996 Amurensine Amurensine C19H19NO4 325 ModelSEED 0 1 0 null 0 10000000 10000000 22:10.17 23:-6.49;12:8.05;22:-5.07;15:-9.28;19:-7.21 null null null COc1cc2C[C@H]3[NH+](C[C@H](c2cc1O)c1c3cc2c(c1)OCO2)C BXWVSGUITWLTOD-CABCVRRESA-O 2688 InChI=1S/C19H19NO4/c1-20-8-14-11-5-16(21)17(22-2)4-10(11)3-15(20)13-7-19-18(6-12(13)14)23-9-24-19/h4-7,14-15,21H,3,8-9H2,1-2H3/p+1/t14-,15+/m1/s1 C09333 cpd06229 MNXM41997 Amurine Amurine C19H19NO4 325 ModelSEED 0 1 0 null 0 10000000 10000000 9:18.11 23:-9.26;17:-6.65;19:-7.27;15:7.3 null null null COC1=C[C@]23CC[NH+]([C@@H](C3=CC1=O)Cc1c2cc2OCOc2c1)C HTAGIZQYGRLQQX-AUUYWEPGSA-O 2689 InChI=1S/C19H19NO4/c1-20-4-3-19-9-18(22-2)15(21)7-13(19)14(20)5-11-6-16-17(8-12(11)19)24-10-23-16/h6-9,14H,3-5,10H2,1-2H3/p+1/t14-,19-/m1/s1 C09334 cpd06230 MNXM42051 Ancistrocladine Ancistrocladine C25H29NO4 407 ModelSEED 0 1 0 null 0 -27.169 3.56204 13:8.46 15:9.3;28:-6.09;26:-6.69;14:-7.27;13:-6.13 null null null COc1cc(O)c(c2c1[C@H](C)[NH2+][C@H](C2)C)c1c(C)cc(c2c1cccc2OC)OC XUFOYASAFNKRRE-GJZGRUSLSA-O 2707 InChI=1S/C25H29NO4/c1-13-10-20(29-5)25-16(8-7-9-19(25)28-4)22(13)24-17-11-14(2)26-15(3)23(17)21(30-6)12-18(24)27/h7-10,12,14-15,26-27H,11H2,1-6H3/p+1/t14-,15-/m0/s1 C09335 cpd06231 MNXM42102 Angoline Angoline C22H21NO5 379 ModelSEED 0 1 0 null 0 -43.229 4.82186 16:-6.27;8:-3.42;27:-7.7;26:-9.15;10:-7.02 null null null CO[CH]1c2c(ccc(c2OC)OC)c2c(N1C)c1cc3OCOc3cc1cc2 LVWAKZBZWYHYCJ-UHFFFAOYSA-N 2721 InChI=1S/C22H21NO5/c1-23-20-14(6-5-12-9-17-18(10-15(12)20)28-11-27-17)13-7-8-16(24-2)21(25-3)19(13)22(23)26-4/h5-10,22H,11H2,1-4H3 C09336 cpd06232 MNXM8302 Ankorine Ankorine C19H29NO4 335 ModelSEED 0 1 0 null 0 -58.77 2.50219 22:9.8;20:17.09 19:-7.76;16:-6.5;22:-5.17;3:7.68;20:-1.89 null null null OCC[C@H]1C[C@@H]2[NH+](C[C@@H]1CC)CCc1c2cc(OC)c(c1O)OC UYQRWUWLBSTWCM-XEZPLFJOSA-O 2740 InChI=1S/C19H29NO4/c1-4-12-11-20-7-5-14-15(16(20)9-13(12)6-8-21)10-17(23-2)19(24-3)18(14)22/h10,12-13,16,21-22H,4-9,11H2,1-3H3/p+1/t12-,13-,16-/m0/s1 C09337 cpd06233 MNXM42163 Anolobine Anolobine C17H15NO3 281 ModelSEED 0 1 0 null 0 10000000 10000000 21:9.94 14:-9.5;18:-7.31;8:9.21;21:-5.5 null null null Oc1ccc2c(c1)C[C@@H]1c3c2c2OCOc2cc3CC[NH2+]1 LTSPCGWFQLHECP-CYBMUJFWSA-O 2742 InChI=1S/C17H15NO3/c19-11-1-2-12-10(5-11)6-13-15-9(3-4-18-13)7-14-17(16(12)15)21-8-20-14/h1-2,5,7,13,18-19H,3-4,6,8H2/p+1/t13-/m1/s1 C09338 cpd06234 MNXM30254 Anonaine Anonaine C17H15NO2 265 ModelSEED 0 1 0 null 0 10000000 10000000 12:-9.5;10:9.49;16:-7.31 null null null c1ccc2c(c1)C[C@@H]1c3c2c2OCOc2cc3CC[NH2+]1 VZTUKBKUWSHDFM-CYBMUJFWSA-O HMDB30348 76 InChI=1S/C17H15NO2/c1-2-4-12-10(3-1)7-13-15-11(5-6-18-13)8-14-17(16(12)15)20-9-19-14/h1-4,8,13,18H,5-7,9H2/p+1/t13-/m1/s1 C09339 cpd06235 MNXM30255 (-)-Apoglaziovine (-)-Apoglaziovine C18H19NO3 297 ModelSEED 0 1 0 null 0 10000000 10000000 14:9.63;21:10.31 8:7.2;21:-5.47;14:-5.18;19:-7.04 null null null COc1cc2CC[NH+]([C@H]3c2c(c1O)c1cc(O)ccc1C3)C QZGHIQMJUDEEIB-CQSZACIVSA-O 77 InChI=1S/C18H19NO3/c1-19-6-5-11-8-15(22-2)18(21)17-13-9-12(20)4-3-10(13)7-14(19)16(11)17/h3-4,8-9,14,20-21H,5-7H2,1-2H3/p+1/t14-/m1/s1 C09340 cpd06236 MNXM169468 (-)-Argemonine (-)-Argemonine C21H25NO4 355 ModelSEED 0 1 0 null 0 10000000 10000000 23:-7.86;5:7.17;14:-6.58;24:-7.3;17:-6.03 null null null COc1cc2c(cc1OC)C[C@H]1[NH+]([C@@H]2Cc2c1cc(c(c2)OC)OC)C QEOWCPFWLCIQSL-IRXDYDNUSA-O 80 InChI=1S/C21H25NO4/c1-22-16-6-12-8-18(23-2)20(25-4)10-14(12)17(22)7-13-9-19(24-3)21(26-5)11-15(13)16/h8-11,16-17H,6-7H2,1-5H3/p+1/t16-,17-/m0/s1 C09341 cpd06237 MNXM42595 Armepavine Armepavine C19H23NO3 313 ModelSEED 0 1 0 null 0 6.99 2.288 23:10.23 13:-6.34;6:8.35;23:-5.45;14:-7.57 null null null COc1cc2c(cc1OC)CC[NH+]([C@@H]2Cc1ccc(cc1)O)C ZBKFZIUKXTWQTP-QGZVFWFLSA-O 2826 InChI=1S/C19H23NO3/c1-20-9-8-14-11-18(22-2)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3/p+1/t17-/m1/s1 C09342 cpd06238 MNXM42919 Atheroline Atheroline C19H15NO5 337 ModelSEED 0 1 0 null 0 10000000 10000000 24:9.02 24:-5.16;17:-9.03;12:3.91;10:-7.27;22:-6.56 null null null COc1cc2c(cc1O)C(=O)c1c3c2c(OC)c(OC)cc3ccn1 VITQCDLNBVTCJS-UHFFFAOYSA-N 2906 InChI=1S/C19H15NO5/c1-23-13-8-10-11(7-12(13)21)18(22)17-15-9(4-5-20-17)6-14(24-2)19(25-3)16(10)15/h4-8,21H,1-3H3 C09343 cpd06239 MNXM42703 Artemisin Artemisin C15H18O4 262 ModelSEED 0 1 0 null 0 -97.16 3.76591 18:19.45;15:14.83 17:-7.41;19:-6.12;15:-2.87 null null null O[C@H]1C[C@@]2(C)C=CC(=O)C(=C2[C@@H]2[C@@H]1[C@H](C)C(=O)O2)C LUHMMHZLDLBAKX-DBIGVJDZSA-N 2852 InChI=1S/C15H18O4/c1-7-9(16)4-5-15(3)6-10(17)11-8(2)14(18)19-13(11)12(7)15/h4-5,8,10-11,13,17H,6H2,1-3H3/t8-,10-,11+,13-,15+/m0/s1 C09344 cpd06240 MNXM42705 Artemorin Artemorin C15H20O3 248 ModelSEED 0 1 0 null 0 10000000 10000000 18:18.36 11:-6.87;18:-1.33 null null null CC1=C[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)[C@@H](CC1)O JNHKVMWTQCZYHK-CVZWCJCVSA-N 2853 InChI=1S/C15H20O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h8,12-14,16H,2-7H2,1H3/b9-8+/t12-,13+,14+/m0/s1 C09345 cpd06241 MNXM43045 Autumnolide Autumnolide C15H20O5 280 ModelSEED 0 1 0 null 0 -119.27 5.7918 14:14.46;12:13.65 12:-3.34;20:-6.87;14:-3.11;4:-3.26 null null null C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@]1(C)[C@@H](O)[C@H]3[C@@H]([C@H]1[C@@H](C2)C)O3 NWSWVIKHALGAER-KVLFNOHQSA-N 2933 InChI=1S/C15H20O5/c1-5-4-7-8(6(2)14(18)19-7)12(16)15(3)9(5)10-11(20-10)13(15)17/h5,7-13,16-17H,2,4H2,1,3H3/t5-,7-,8-,9-,10-,11-,12+,13+,15-/m1/s1 C09346 cpd06242 MNXM42920 Atherospermidine Atherospermidine C18H11NO4 305 ModelSEED 0 1 0 null 0 10000000 10000000 19:-7.07;8:-8.3;14:3.08 null null null COc1c2OCOc2c2c3c1ccnc3C(=O)c1c2cccc1 MDFFNDBAEOHIDY-UHFFFAOYSA-N 28780;22670;2907 InChI=1S/C18H11NO4/c1-21-16-11-6-7-19-14-12(11)13(17-18(16)23-8-22-17)9-4-2-3-5-10(9)15(14)20/h2-7H,8H2,1H3 C09347 cpd06243 MNXM43241 Backebergine Backebergine C11H11NO2 189 ModelSEED 0 1 0 null 0 11.2 1.96836 10:6.22;11:-9.01;12:-7.13 null null null COc1cc2cnccc2cc1OC JAJVYESKUNMYPN-UHFFFAOYSA-N 2971 InChI=1S/C11H11NO2/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2/h3-7H,1-2H3 C09348 cpd06244 MNXM43275 Baileyin Baileyin C15H20O4 264 ModelSEED 0 1 0 null 0 10000000 10000000 19:14.82 19:-2.88;17:-6.87;3:-3.26 null null null CC1=C[C@@H](O)C[C@@]2(C)O[C@@H]2C[C@H]2[C@H](C1)OC(=O)C2=C PRFWDFBVAWMKOR-BBWOBEDSSA-N 2982 InChI=1S/C15H20O4/c1-8-4-10(16)7-15(3)13(19-15)6-11-9(2)14(17)18-12(11)5-8/h4,10-13,16H,2,5-7H2,1,3H3/b8-4-/t10-,11-,12+,13-,15-/m1/s1 C09349 cpd06245 MNXM43277 Bakkenolide A Bakkenolide A C15H22O2 234 ModelSEED 0 1 0 null 0 -20.59 6.70203 11:-7.17 null null null C[C@H]1CCC[C@H]2[C@]1(C)C[C@@]1(C2)C(=O)OCC1=C OVXAYHNZXBOVPV-QMGNLALYSA-N 2984 InChI=1S/C15H22O2/c1-10-5-4-6-12-7-15(9-14(10,12)3)11(2)8-17-13(15)16/h10,12H,2,4-9H2,1,3H3/t10-,12+,14+,15+/m0/s1 C09350 cpd06246 MNXM44887 Budlein A Budlein A C20H22O7 374 ModelSEED 0 1 0 null 0 10000000 10000000 7:16.93;1:15.02 21:-9.03;10:-7.24;1:-2.79;5:-6.19;24:-6.73 null null null C/C=C(\C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(=C[C@H]2C1=C(C)C(=O)O2)CO)/C BMVJFNLJSZHNNS-ZXRHVTAXSA-N 3208 InChI=1S/C20H22O7/c1-5-10(2)18(23)26-15-8-20(4)16(22)7-13(27-20)12(9-21)6-14-17(15)11(3)19(24)25-14/h5-7,14-15,17,21H,3,8-9H2,1-2,4H3/b10-5-,12-6-/t14-,15-,17+,20-/m1/s1 C09351 cpd06247 MNXM30081 Bebeerine Bebeerine C36H40N2O6 596 ModelSEED 2 1 0 null 0 10000000 10000000 21:8.77;13:9.39 24:8.25;5:7.61;16:-6.99;13:-5.43;41:-6.39;21:-6.3 null null null COc1cc2CC[NH+]([C@H]3c2cc1Oc1cc(ccc1O)C[C@@H]1[NH+](C)CCc2c1c(Oc1ccc(C3)cc1)c(c(c2)OC)O)C NGZXDRGWBULKFA-NSOVKSMOSA-P 11 InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-29(39)30(17-22)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/p+2/t27-,28-/m0/s1 C09352 cpd06248 MNXM45202 Calaxin Calaxin C19H20O6 344 ModelSEED 0 1 0 null 0 10000000 10000000 6:17.64 9:-7.22;23:-6.7;4:-6.12;20:-8.92 null null null O=C(C(=C)C)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(=C[C@H]2C1=C(C)C(=O)O2)C RYBHZNMPMHOBAR-IRNKKCRZSA-N 3302 InChI=1S/C19H20O6/c1-9(2)17(21)24-14-8-19(5)15(20)7-12(25-19)10(3)6-13-16(14)11(4)18(22)23-13/h6-7,13-14,16H,1,4,8H2,2-3,5H3/b10-6-/t13-,14-,16+,19-/m1/s1 C09353 cpd06249 MNXM45384 Canin Canin C15H18O5 278 ModelSEED 0 1 0 null 0 10000000 10000000 20:13.89 20:-3.28;18:-6.87;4:-3.98;10:-3.13 null null null C=C1C(=O)O[C@H]2[C@H]1CC[C@@]([C@]13[C@@H]2[C@]2(C)O[C@@H]2[C@@H]3O1)(C)O KXLUWEYBZBGJRZ-POEOZHCLSA-N 3356 InChI=1S/C15H18O5/c1-6-7-4-5-13(2,17)15-9(8(7)18-12(6)16)14(3)10(19-14)11(15)20-15/h7-11,17H,1,4-5H2,2-3H3/t7-,8-,9-,10+,11-,13+,14-,15+/m0/s1 C09354 cpd06250 MNXM46244 Chamissonin Chamissonin C15H20O4 264 ModelSEED 0 1 0 null 0 10000000 10000000 10:14.18;19:14.79 12:-6.87;10:-3.04;19:-3.01 null null null CC1=CC[C@@H](O)C(=C[C@H](C2=C(C(=O)O[C@H]2C1)C)O)C OFUAVIXDDSZNME-BRWWALNOSA-N 3574 InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-12(17)14-10(3)15(18)19-13(14)6-8/h4,7,11-14,16-17H,3,5-6H2,1-2H3/b8-4+,9-7+/t11-,12-,13+,14+/m1/s1 C09355 cpd06251 MNXM46245 Chamissonin diacetate Chamissonin diacetate C19H24O6 348 ModelSEED 0 1 0 null 0 10000000 10000000 14:-6.48;25:-6.97;20:-7.45 null null null CC(=O)O[C@@H]1C=C(C)[C@@H](CC=C(C[C@H]2C1=C(C)C(=O)O2)C)OC(=O)C DEBBYPCBXVYUCZ-WZLFHOKTSA-N 3575 InChI=1S/C19H24O6/c1-10-6-7-15(23-13(4)20)11(2)9-17(24-14(5)21)18-12(3)19(22)25-16(18)8-10/h6,9,15-18H,3,7-8H2,1-2,4-5H3/b10-6+,11-9+/t15-,16+,17-,18-/m1/s1 C09356 cpd06252 MNXM43700 Berbamine Berbamine C37H42N2O6 610 ModelSEED 2 1 0 null 0 10000000 10000000 23:8.94 14:-6.88;11:-7.8;33:8.35;2:7.78;23:-6.3;43:-6.3 null null null COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CC[NH+]([C@H]4Cc1ccc(Oc4cc(C[C@H]3[NH+](CC2)C)ccc4O)cc1)C DFOCUWZXJBAUSQ-URLMMPGGSA-P 3063 InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/p+2/t28-,29+/m0/s1 C09357 cpd06253 MNXM46424 Chlorochrymorin Chlorochrymorin C15H19ClO5 314 ModelSEED 0 1 0 null 0 10000000 10000000 17:15.21;15:13.72 21:-6.87;15:-3.35;17:-2.72;4:-3.36 null null null C[C@@H]([C@@H]1C[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@]31O[C@@H]3[C@H]([C@]2(C)O)Cl)O VTKBHHKUNBJMHE-HWXSHQRMSA-N 3624 InChI=1S/C15H19ClO5/c1-5-7-4-8(6(2)17)15-10(9(7)20-13(5)18)14(3,19)11(16)12(15)21-15/h6-12,17,19H,1,4H2,2-3H3/t6-,7-,8-,9-,10-,11+,12+,14+,15-/m0/s1 C09358 cpd06254 MNXM46440 Chlorohyssopifolin A Chlorohyssopifolin A C19H24Cl2O7 434 ModelSEED 0 1 0 null 0 -177.49 5.57487 20:14.82;14:13.12;26:12.13 18:-6.77;14:-3.62;20:-3.22;26:-4.03;23:-7.56 null null null ClC[C@@]1(O)[C@H](O)C[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C-]1[C@H](CC2=C)OC(=O)[C@@](CCl)(O)C NUVAJKJDTZTFLK-KPSOQAITSA-N 3627 InChI=1S/C19H24Cl2O7/c1-8-4-11(27-17(24)18(3,25)6-20)13-9(2)16(23)28-15(13)14-10(8)5-12(22)19(14,26)7-21/h10-15,22,25-26H,1-2,4-7H2,3H3/t10-,11-,12+,13+,14-,15-,18+,19+/m0/s1 C09359 cpd06255 MNXM43701 Berberastine Berberastine C20H18NO5 352 ModelSEED 1 1 0 null 0 -47.52 4.59545 14:13.29 15:-7.76;23:-7.08;18:-9.28;24:-6.37;14:-3.55 null null null COc1c(OC)ccc2c1c[n+]1C[CH](O)c3c(c1c2)cc1c(c3)OCO1 VFCGRXCCUHLLIP-UHFFFAOYSA-N 3065 InChI=1S/C20H18NO5/c1-23-17-4-3-11-5-15-12-6-18-19(26-10-25-18)7-13(12)16(22)9-21(15)8-14(11)20(17)24-2/h3-8,16,22H,9-10H2,1-2H3/q+1 C09360 cpd06256 MNXM46663 Chromolaenide Chromolaenide C22H28O7 404 ModelSEED 0 1 0 null 0 10000000 10000000 28:15.61 26:-7.4;13:-6.92;19:-6.44;28:-2.53 null null null OC/C=C(/C(=O)O[C@@H]1CC(=CC[C@@H](C(=C[C@H]2C1=C(C)C(=O)O2)C)OC(=O)C)C)\C FOCCASNSHDSZLN-CGZYOCHMSA-N 3679 InChI=1S/C22H28O7/c1-12-6-7-17(27-16(5)24)14(3)11-19-20(15(4)22(26)29-19)18(10-12)28-21(25)13(2)8-9-23/h6,8,11,17-20,23H,4,7,9-10H2,1-3,5H3/b12-6+,13-8+,14-11-/t17-,18+,19+,20+/m0/s1 C09361 cpd06257 MNXM47350 Cnicin Cnicin C20H26O7 378 ModelSEED 0 1 0 null 0 10000000 10000000 25:13.75;26:15.75;27:15.01 25:-3.32;27:-2.76;18:-7.21;14:-6.61;26:-2.89 null null null OCC1=C[C@@H]2OC(=O)C(=C2[C@H](CC(=CCC1)C)OC(=O)C(=C)[C@H](CO)O)C ZTDFZLVUIVPZDU-QGNHJMHWSA-N 3768 InChI=1S/C20H26O7/c1-11-5-4-6-14(9-21)8-17-18(13(3)20(25)27-17)16(7-11)26-19(24)12(2)15(23)10-22/h5,8,15-18,21-23H,2-4,6-7,9-10H2,1H3/b11-5+,14-8-/t15-,16-,17+,18+/m0/s1 C09362 cpd06258 MNXM47566 Conchosin A Conchosin A C15H18O5 278 ModelSEED 0 1 0 null 0 10000000 10000000 5:13.18;9:15.8 15:-7.76;5:-3.59;20:-6.81;10:-2.99 null null null O=C1O[C@@H]2[C@H](C1=C)CC[C@H]1[C@]3([C@@]2(C)C(=O)C[C@H]3OC1)O FMMLMVQJDDLENY-IUYSZMJMSA-N 3850 InChI=1S/C15H18O5/c1-7-9-4-3-8-6-19-11-5-10(16)14(2,15(8,11)18)12(9)20-13(7)17/h8-9,11-12,18H,1,3-6H2,2H3/t8-,9+,11-,12-,14+,15+/m1/s1 C09363 cpd06259 MNXM44248 Bicuculline Bicuculline C20H17NO6 367 ModelSEED 0 1 0 null 0 -104.22 6.25726 1:14.72 26:-9.77;25:-7.76;22:-7.24;8:7.43;18:-9.11;16:-6.73 null null null C[NH+]1CCc2c([C@H]1[C@@H]1OC(=O)c3c1ccc1c3OCO1)cc1c(c2)OCO1 IYGYMKDQCDOMRE-ZWKOTPCHSA-O 3092 InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/p+1/t17-,18+/m0/s1 C09364 cpd06260 MNXM44548 Boldine Boldine C19H21NO4 327 ModelSEED 0 1 0 null 0 10000000 10000000 19:10.11;23:9.48 14:-7.24;22:-6.62;8:7.11;23:-5.12;19:-5.12 null null null COc1cc2c(cc1O)C[C@H]1c3c2c(OC)c(O)cc3CC[NH+]1C LZJRNLRASBVRRX-ZDUSSCGKSA-O 3148 InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/p+1/t13-/m0/s1 C09365 cpd06261 MNXM44658 Bracteoline Bracteoline C19H21NO4 327 ModelSEED 0 1 0 null 0 10000000 10000000 21:10.31;14:9.64 8:6.86;23:-6.68;14:-5.17;19:-7.27;21:-5.09 null null null COc1cc2C[C@@H]3N(C)CCc4c3c(c2cc1O)c(O)c(c4)OC PLEOQAHCVRVCDL-ZDUSSCGKSA-N 3164 InChI=1S/C19H21NO4/c1-20-5-4-10-7-16(24-3)19(22)18-12-9-14(21)15(23-2)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1 C09366 cpd06262 MNXM44908 Bulbocapnine Bulbocapnine C19H19NO4 325 ModelSEED 0 1 0 null 0 10000000 10000000 17:9.49 18:-7.58;10:-9.68;23:-6.74;12:7.12;17:-5.23 null null null COc1ccc2c(c1O)c1c3OCOc3cc3c1[C@H](C2)[NH+](C)CC3 LODGIKWNLDQZBM-LBPRGKRZSA-O 134215;3211 InChI=1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(22-2)18(21)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/p+1/t12-/m0/s1 C09367 cpd06263 MNXM30263 (-)-Caaverine (-)-Caaverine C17H17NO2 267 ModelSEED 0 1 0 null 0 10000000 10000000 10:10.03 12:9.11;17:-6.85;10:-5.17 null null null COc1cc2CC[NH2+][C@H]3c2c(c1O)c1ccccc1C3 DUSFBAYEYGRYOT-CYBMUJFWSA-O 84 InChI=1S/C17H17NO2/c1-20-14-9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(15(11)13)17(14)19/h2-5,9,13,18-19H,6-8H2,1H3/p+1/t13-/m1/s1 C09368 cpd06264 MNXM45197 Calafatimine Calafatimine C38H41N2O7 637 ModelSEED 1 1 0 null 0 10000000 10000000 17:-6.98;39:-6.18;8:7.98;38:5.49;28:-6.62;12:-7.38 null null null COc1c(OC)cc2c3c1Oc1cc4C(=NCCc4cc1OC)Cc1ccc(Oc4c(c(C[C@H]3[NH+](CC2)C)ccc4OC)OC)cc1 VQYWPFJBVAHLLO-GDLZYMKVSA-O 3300 InChI=1S/C38H40N2O7/c1-40-16-14-24-20-33(43-4)36(45-6)38-34(24)29(40)18-25-9-12-30(41-2)37(35(25)44-5)46-26-10-7-22(8-11-26)17-28-27-21-32(47-38)31(42-3)19-23(27)13-15-39-28/h7-12,19-21,29H,13-18H2,1-6H3/p+1/t29-/m1/s1 C09369 cpd06265 MNXM45361 Cancentrine Cancentrine C36H34N2O7 606 ModelSEED 0 1 0 null 0 10000000 10000000 42:8.47 40:-6.77;13:1.65;25:-7.25;44:-6.29;42:-5.88;16:7.71 null null null COc1ccc2c3c1Oc1c(O)c(OC)ccc1C1=C3N(CC2)[C@]2(C1=O)C[C@H]1[C@]34[C@@H]2Oc2c4c(C[C@@H]1[NH+](CC3)C)ccc2OC XWPPHGONALRWBY-SMUAMFJKSA-O 3346 InChI=1S/C36H34N2O7/c1-37-14-12-35-20-16-36(34(35)45-32-24(43-4)9-6-18(27(32)35)15-21(20)37)33(40)26-19-7-10-22(41-2)29(39)30(19)44-31-23(42-3)8-5-17-11-13-38(36)28(26)25(17)31/h5-10,20-21,34,39H,11-16H2,1-4H3/p+1/t20-,21+,34+,35-,36+/m1/s1 C09370 cpd06266 MNXM45423 Capaurine Capaurine C21H25NO5 371 ModelSEED 0 1 0 null 0 -44.56 3.76673 10:9.45 24:-7.87;10:-5.24;18:-7.12;25:-6.57;15:-8.41;5:4.96 null null null COc1cc2CCN3[C@H](c2c(c1OC)O)Cc1c(C3)c(OC)c(cc1)OC GSPIMPLJQOCBFY-HNNXBMFYSA-N 3366 InChI=1S/C21H25NO5/c1-24-16-6-5-12-9-15-18-13(10-17(25-2)21(27-4)19(18)23)7-8-22(15)11-14(12)20(16)26-3/h5-6,10,15,23H,7-9,11H2,1-4H3/t15-/m0/s1 C09371 cpd06267 MNXM103497 Capnoidine Capnoidine C20H17NO6 367 ModelSEED 0 1 0 null 0 -104.22 6.25726 1:14.72 26:-9.77;25:-7.76;22:-7.24;8:7.43;18:-9.11;16:-6.73 null null null C[NH+]1CCc2c([C@@H]1[C@@H]1OC(=O)c3c1ccc1c3OCO1)cc1c(c2)OCO1 IYGYMKDQCDOMRE-QZTJIDSGSA-O 68991;3370 InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/p+1/t17-,18-/m1/s1 C09372 cpd06268 MNXM47567 Conchosin B Conchosin B C17H20O6 320 ModelSEED 0 1 0 null 0 -162.17 6.7562 11:17.71;8:13.51 12:-6.06;23:-7.29;20:-6.74;8:-3.45 null null null CC(=O)OC[C@H]1CC[C@@H]2[C@H]([C@]3([C@@]1(O)C=CC3=O)C)OC(=O)C2=C NQPJUMKNIKXOLH-BEANVFONSA-N 3851 InChI=1S/C17H20O6/c1-9-12-5-4-11(8-22-10(2)18)17(21)7-6-13(19)16(17,3)14(12)23-15(9)20/h6-7,11-12,14,21H,1,4-5,8H2,2-3H3/t11-,12+,14-,16+,17-/m1/s1 C09373 cpd06269 MNXM47581 Confertiflorin Confertiflorin C17H22O5 306 ModelSEED 0 1 0 null 0 -126.8 4.59373 13:19.58 14:-7.71;22:-7.12;18:-6.58 null null null CC(=O)O[C@H]1C[C@H](C)[C@H]2[C@@]([C@H]3C1=C(C)C(=O)O3)(C)C(=O)CC2 VWBKXLDATRBPOE-VICSMPQUSA-N 3854 InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)14-9(2)16(20)22-15(14)17(4)11(8)5-6-13(17)19/h8,11-12,14-15H,2,5-7H2,1,3-4H3/t8-,11-,12-,14+,15+,17-/m0/s1 C09374 cpd06270 MNXM30187 Carnegine Carnegine C13H19NO2 221 ModelSEED 0 1 0 null 0 9.6 1.86378 8:8.79;14:-7.6;12:-6.38 null null null COc1cc2c(cc1OC)CC[NH+]([C@H]2C)C HRSIPKSSEVRSPG-VIFPVBQESA-O 64 InChI=1S/C13H19NO2/c1-9-11-8-13(16-4)12(15-3)7-10(11)5-6-14(9)2/h7-9H,5-6H2,1-4H3/p+1/t9-/m0/s1 C09375 cpd06271 MNXM47582 Confertifolin Confertifolin C15H22O2 234 ModelSEED 0 1 0 null 0 -25.14 4.01496 16:14.86 17:-6.89 null null null O=C1OCC2=C1CC[C@@H]1[C@]2(C)CCCC1(C)C ZERYGJQXPPRRCW-SWLSCSKDSA-N 3855 InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11-9-17-13(16)10(11)5-6-12(14)15/h12H,4-9H2,1-3H3/t12-,15+/m0/s1 C09376 cpd06272 MNXM45758 Caseadine Caseadine C20H23NO4 341 ModelSEED 0 1 0 null 0 -19.73 3.49275 13:9.71 22:-7.15;13:-5.18;3:5.35;23:-7.98;17:-6.56 null null null COc1cc2C[C@@H]3[NH+](Cc2cc1OC)CCc1c3c([O-])c(cc1)OC HXHKKYNHNQVAAX-HNNXBMFYSA-N 3447 InChI=1S/C20H23NO4/c1-23-16-5-4-12-6-7-21-11-14-10-18(25-3)17(24-2)9-13(14)8-15(21)19(12)20(16)22/h4-5,9-10,15,22H,6-8,11H2,1-3H3/t15-/m0/s1 C09377 cpd06273 MNXM104019 Confertin Confertin C15H20O3 248 ModelSEED 0 1 0 null 0 -49.51 4.59913 10:19.96 18:-6.77;12:-7.57 null null null C=C1C(=O)O[C@H]2[C@@H]1C[C@]1(C)C(=O)CC[C@H]1[C@H](C2)C DCKYPAZZUYXYTC-HBKJAXODSA-N 3856;69342 InChI=1S/C15H20O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-12H,2,4-7H2,1,3H3/t8-,10+,11-,12+,15-/m0/s1 C09378 cpd06274 MNXM47650 Coriamyrtin Coriamyrtin C15H18O5 278 ModelSEED 0 1 0 null 0 10000000 10000000 12:13.12;11:19.23 5:-3.02;12:-3.62;18:-7.13;10:-3.85 null null null O=C1O[C@@H]2[C@H]([C@H]1[C@]1(O)[C@H]3O[C@H]3[C@@]3([C@@]1(C2)C)CO3)C(=C)C BWWDLKVKPVKBGJ-TWMZOSGRSA-N 3882 InChI=1S/C15H18O5/c1-6(2)8-7-4-13(3)14(5-18-14)10-11(20-10)15(13,17)9(8)12(16)19-7/h7-11,17H,1,4-5H2,2-3H3/t7-,8+,9+,10+,11-,13-,14+,15-/m0/s1 C09379 cpd06275 MNXM45775 Cassyfiline Cassyfiline C19H19NO5 341 ModelSEED 0 1 0 null 0 10000000 10000000 24:9.9 14:9.12;10:-7.85;22:-6.42;19:-7.01;24:-5.12 null null null COc1cc2c(cc1O)C[C@H]1c3c2c2OCOc2c(c3CC[NH2+]1)OC FZXIOJQNDYKPCE-LBPRGKRZSA-O 3458 InChI=1S/C19H19NO5/c1-22-14-7-11-9(6-13(14)21)5-12-15-10(3-4-20-12)17(23-2)19-18(16(11)15)24-8-25-19/h6-7,12,20-21H,3-5,8H2,1-2H3/p+1/t12-/m0/s1 C09380 cpd06276 MNXM47674 Coronopilin Coronopilin C15H20O4 264 ModelSEED 0 1 0 null 0 -97.5 6.75843 10:13.96;11:17.68 19:-6.79;12:-7.66;10:-3.25 null null null O=C1O[C@@H]2[C@H](C1=C)CC[C@@H]([C@]1([C@@]2(C)C(=O)CC1)O)C GEUJJEYGSRWXPC-JISBIHODSA-N 3888 InChI=1S/C15H20O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h8,10,12,18H,2,4-7H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1 C09381 cpd06277 MNXM4141 Costunolide Costunolide C15H20O2 232 ModelSEED 0 1 0 null 0 10000000 10000000 11:-6.87 null null null CC1=C[C@H]2OC(=O)C(=C)[C@@H]2CCC(=CCC1)C HRYLQFBHBWLLLL-AHNJNIBGSA-N HMDB36688 3900;545296 InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1 C09382 CPD-9410 cpd06278 MNXM40979 alpha-Cyclocostunolide alpha-Cyclocostunolide C15H20O2 232 ModelSEED 0 1 0 null 0 -4.09 4.60836 16:-6.87 null null null CC1=CCC[C@]2([C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC2)C UHODXTMZSDNATP-SFDCQRBFSA-N 10226 InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h5,11-13H,2,4,6-8H2,1,3H3/t11-,12+,13-,15+/m0/s1 C09383 cpd06279 MNXM43795 beta-Cyclocostunolide beta-Cyclocostunolide C15H20O2 232 ModelSEED 0 1 0 null 0 21.55 5.96358 16:-6.87 null null null C=C1CCC[C@]2([C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC2)C XUYAKPXYKQEFPD-SFDCQRBFSA-N 10364 InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15+/m0/s1 C09384 cpd06280 MNXM48261 Cynaropicrin Cynaropicrin C19H22O6 346 ModelSEED 0 1 0 null 0 -64.86 7.35991 25:15.1;19:14.4 22:-7.2;25:-2.81;17:-6.6;19:-3 null null null OCC(=C)C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@H]3C1=C(C)C(=O)O3)C(=C)[C@H](C2)O KHSCYOFDKADJDJ-NQLMQOPMSA-N HMDB36423 4038;9042 InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1 C09385;C09547 cpd06281 MNXM48738 Damsin Damsin C15H20O3 248 ModelSEED 0 1 0 null 0 -49.51 4.59913 10:19.58 11:-7.62;18:-6.78 null null null C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1CCC3=O)C)OC(=O)C2=C HPJYKMSFRBJOSW-JHSUYXJUSA-N 4314 InChI=1S/C15H20O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10-,11-,13+,15-/m0/s1 C09386 cpd06282 MNXM48910 Dehydrocostus lactone Dehydrocostus lactone C15H18O2 230 ModelSEED 0 1 0 null 0 67.48 7.3113 17:-6.87 null null null C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1[C@@H]2C(=C)CC1 NETSQGRTUNRXEO-XUXIUFHCSA-N 244418;4359;467325 InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1 C09387 cpd06283 MNXM49082 Deoxyelephantopin Deoxyelephantopin C19H20O6 344 ModelSEED 0 1 0 null 0 10000000 10000000 21:15.25 16:-6.87;4:-6.39;23:-7.35 null null null CC1=C[C@@H]2OC(=O)C(=C2[C@H](CC2=C[C@@H](C1)OC2=O)OC(=O)C(=C)C)C JMUOPRSXUVOHFE-GZZMZBIISA-N 4409 InChI=1S/C19H20O6/c1-9(2)17(20)24-15-8-12-7-13(23-19(12)22)5-10(3)6-14-16(15)11(4)18(21)25-14/h6-7,13-16H,1,4-5,8H2,2-3H3/b10-6+/t13-,14-,15+,16+/m1/s1 C09388 cpd06284 MNXM30087 (+)-Cassythicine (+)-Cassythicine C19H19NO4 325 ModelSEED 0 1 0 null 0 10000000 10000000 23:9.7 10:-9.67;22:-6.74;12:7.07;17:-7.57;23:-5.12 null null null COc1cc2c(cc1O)C[C@H]1c3c2c2OCOc2cc3CC[NH+]1C MPWZJVCAMFAIGV-ZDUSSCGKSA-O 17 InChI=1S/C19H19NO4/c1-20-4-3-10-7-16-19(24-9-23-16)18-12-8-15(22-2)14(21)6-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/p+1/t13-/m0/s1 C09389 cpd06285 MNXM10905 Cephaeline Cephaeline C28H38N2O4 466 ModelSEED 0 1 0 null 0 6.92 3.77311 33:10.15 3:8;19:-7.64;23:9.24;32:-6.89;16:-6.22;33:-5.1 null null null CC[C@H]1C[NH+]2CCc3c([C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c1cc(OC)c(c2)O)cc(c(c3)OC)OC DTGZHCFJNDAHEN-OZEXIGSWSA-P 3533 InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/p+2/t17-,20-,23+,24-/m0/s1 C09390 CPD-14816 cpd06286 MNXM46072 Cepharanthine Cepharanthine C37H40N2O6 608 ModelSEED 2 1 0 null 0 10000000 10000000 11:-9.25;42:8.49;40:-6.83;2:7.87;13:-7.44;36:-6.3 null null null COc1cc2CC[NH+]([C@H]3c2cc1Oc1c2OCOc2cc2c1[C@H](Cc1ccc(Oc4cc(C3)ccc4OC)cc1)[NH+](CC2)C)C YVPXVXANRNDGTA-WDYNHAJCSA-P 3546 InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3/p+2/t28-,29+/m1/s1 C09391 cpd06287 MNXM39322 8-Deoxylactucin 8-Deoxylactucin C15H16O4 260 ModelSEED 0 1 0 null 0 -47.59 3.61178 9:18.18;17:15.07 19:-7.07;14:-6.14;17:-2.77 null null null OCC1=CC(=O)C2=C(C)CC[C@@H]3[C@@H]([C@@H]12)OC(=O)C3=C NIYXMGSLECQTQT-BPNCWPANSA-N 2313 InChI=1S/C15H16O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,10,13-14,16H,2-4,6H2,1H3/t10-,13-,14-/m0/s1 C09392 cpd06288 MNXM47676 Corpaine Corpaine C20H19NO6 369 ModelSEED 0 1 0 null 0 -111.52 5.27359 9:13.1;20:10.08 5:6.22;24:-6.52;20:-5.08;9:-3.64;25:-7.27;22:-8.44 null null null COc1cc2CCN([C@]3(c2cc1O)C(=O)c1c([C@@H]3O)c2OCOc2cc1)C NVOAXRBBRLDXSC-VQTJNVASSA-N 3889 InChI=1S/C20H19NO6/c1-21-6-5-10-7-15(25-2)13(22)8-12(10)20(21)18(23)11-3-4-14-17(27-9-26-14)16(11)19(20)24/h3-4,7-8,19,22,24H,5-6,9H2,1-2H3/t19-,20+/m0/s1 C09393 cpd06289 MNXM49163 Desacetoxymatricarin Desacetoxymatricarin C15H18O3 246 ModelSEED 0 1 0 null 0 -47.59 2.86324 14:-5.14;18:-7.27 null null null C[C@@H]1C(=O)O[C@H]2[C@H]1CCC(=C1[C@@H]2C(=CC1=O)C)C BJPSSVHNEGMBDQ-NUZBWSBOSA-N 4441 InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10-,13-,14-/m0/s1 C09394 cpd06290 MNXM48841 Desacetyleupaserrin Desacetyleupaserrin C20H26O6 362 ModelSEED 0 1 0 null 0 10000000 10000000 22:14.39;25:15.1 25:-2.82;22:-3.01;18:-7.21;14:-6.61 null null null OC/C(=C/C)/C(=O)O[C@@H]1CC(=CC[C@H](C(=C[C@H]2C1=C(C)C(=O)O2)C)O)C WQBVXCQSQYBGGT-OPDDCXCPSA-N 4443 InChI=1S/C20H26O6/c1-5-14(10-21)20(24)26-16-8-11(2)6-7-15(22)12(3)9-17-18(16)13(4)19(23)25-17/h5-6,9,15-18,21-22H,4,7-8,10H2,1-3H3/b11-6+,12-9+,14-5-/t15-,16-,17-,18-/m1/s1 C09395 cpd06291 MNXM50774 Dihydrogriesenin Dihydrogriesenin C15H18O4 262 ModelSEED 0 1 0 null 0 10000000 10000000 4:-5.9;19:-6.92;10:-3.75 null null null O=C1O[C@H]2[C@@H](C1=C)CC=C1[C@]3(C2)CO[C@](O3)(C)CC1 QOWDVJAIJZLWBJ-UXOAXIEHSA-N 4566 InChI=1S/C15H18O4/c1-9-11-4-3-10-5-6-14(2)17-8-15(10,19-14)7-12(11)18-13(9)16/h3,11-12H,1,4-8H2,2H3/t11-,12-,14+,15+/m1/s1 C09396 cpd06292 MNXM50790 Dihydromikanolide Dihydromikanolide C15H16O6 292 ModelSEED 0 1 0 null 0 10000000 10000000 4:13.68 15:-3.09;10:-6.86;16:-3.93;19:-7.48 null null null O=C1O[C@@H]2[C@@H]([C@H]1C)[C@@H]1OC(=O)C(=C1)[C@@H]1[C@H]([C@H]3[C@@](C2)(C)O3)O1 UOQXZMNXWXQCJU-XMOWUHPBSA-N 4574 InChI=1S/C15H16O6/c1-5-9-7-3-6(14(17)18-7)10-11(20-10)12-15(2,21-12)4-8(9)19-13(5)16/h3,5,7-12H,4H2,1-2H3/t5-,7-,8+,9+,10-,11-,12+,15+/m1/s1 C09397 cpd06293 MNXM47895 Cularicine Cularicine C18H17NO4 311 ModelSEED 0 1 0 null 0 10000000 10000000 15:8.62 6:6.28;20:-7.36;21:-9.46;15:-6.3 null null null CN1CCc2c3[C@@H]1Cc1cc4OCOc4cc1Oc3c(cc2)O RUNKBNVIYGVBMW-LBPRGKRZSA-N 3955 InChI=1S/C18H17NO4/c1-19-5-4-10-2-3-13(20)18-17(10)12(19)6-11-7-15-16(22-9-21-15)8-14(11)23-18/h2-3,7-8,12,20H,4-6,9H2,1H3/t12-/m0/s1 C09398 cpd06294 MNXM51605 Drimenin Drimenin C15H22O2 234 ModelSEED 0 1 0 null 0 -32.41 3.86211 17:-7.14 null null null O=C1OCC2=CC[C@@H]3[C@]([C@@H]12)(C)CCCC3(C)C BQNSBENKJCLJGN-ZOWXZIJZSA-N 4715 InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11(14)6-5-10-9-17-13(16)12(10)15/h5,11-12H,4,6-9H2,1-3H3/t11-,12+,15-/m0/s1 C09399 cpd06295 MNXM47896 Cularidine Cularidine C19H21NO4 327 ModelSEED 0 1 0 null 0 10000000 10000000 15:8.62 21:-7.81;22:-6.6;6:6.31;15:-6.3 null null null COc1cc2Oc3c([O-])ccc4c3[C@H](Cc2cc1OC)[NH+](C)CC4 ITGZZZYNPULRNZ-ZDUSSCGKSA-N 3956 InChI=1S/C19H21NO4/c1-20-7-6-11-4-5-14(21)19-18(11)13(20)8-12-9-16(22-2)17(23-3)10-15(12)24-19/h4-5,9-10,13,21H,6-8H2,1-3H3/t13-/m0/s1 C09400 cpd06296 MNXM51908 Eleganin Eleganin C22H26O9 434 ModelSEED 0 1 0 null 0 10000000 10000000 31:15.04 6:-3.92;30:-7.4;23:-6.92;22:-6.44;4:-3.08;31:-2.78 null null null OCC1=C[C@@H]2OC(=O)C(=C2[C@H](OC(=O)/C(=C\COC(=O)C)/C)C[C@@]2([C@@H]([C@@H]3[C@H]1O3)O2)C)C RPCAPUZHOOCZMO-ALPYKIIRSA-N 4770 InChI=1S/C22H26O9/c1-10(5-6-27-12(3)24)20(25)29-15-8-22(4)19(31-22)18-17(30-18)13(9-23)7-14-16(15)11(2)21(26)28-14/h5,7,14-19,23H,2,6,8-9H2,1,3-4H3/b10-5-,13-7-/t14-,15-,16+,17+,18+,19-,22-/m1/s1 C09401 cpd06297 MNXM51963 Elephantin Elephantin C20H22O7 374 ModelSEED 0 1 0 null 0 10000000 10000000 16:14.16 24:-6.87;23:-6.39;6:-3.36;15:-7.35 null null null CC(=CC(=O)O[C@H]1CC2=C[C@H](OC2=O)C[C@@]2([C@@H]([C@@H]3C1=C(C)C(=O)O3)O2)C)C HSTUUCOYVIWGLJ-DXUAHVLSSA-N 520527;4772;592277 InChI=1S/C20H22O7/c1-9(2)5-14(21)25-13-7-11-6-12(24-19(11)23)8-20(4)17(27-20)16-15(13)10(3)18(22)26-16/h5-6,12-13,15-17H,3,7-8H2,1-2,4H3/t12-,13-,15+,16-,17+,20+/m0/s1 C09402 cpd06298 MNXM51964 Elephantopin Elephantopin C19H20O7 360 ModelSEED 0 1 0 null 0 10000000 10000000 16:14.16 24:-6.88;15:-7.36;23:-6.4;6:-3.36 null null null O=C(C(=C)C)O[C@H]1CC2=C[C@H](OC2=O)C[C@@]2([C@@H]([C@@H]3C1=C(C)C(=O)O3)O2)C WIQOUTANBFOBPB-KIVXNUBRSA-N 4773 InChI=1S/C19H20O7/c1-8(2)16(20)24-12-6-10-5-11(23-18(10)22)7-19(4)15(26-19)14-13(12)9(3)17(21)25-14/h5,11-15H,1,3,6-7H2,2,4H3/t11-,12-,13+,14-,15+,19+/m0/s1 C09403 cpd06299 MNXM52057 Encelin Encelin C15H16O3 244 ModelSEED 0 1 0 null 0 -4.27 5.93065 17:-6.88;11:-4.9 null null null O=C1O[C@H]2[C@@H](C1=C)C[C@@H]1[C@](C2)(C)C=CC(=O)C1=C LXMUZMFQJGRVFW-NDPMZMCLSA-N HMDB34723 4790 InChI=1S/C15H16O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,10-11,13H,1-2,6-7H2,3H3/t10-,11+,13-,15-/m1/s1 C09404 cpd06300 MNXM52086 Enhydrin Enhydrin C23H28O10 464 ModelSEED 0 1 0 null 0 10000000 10000000 28:-7.37;15:-6.46;24:-8.04;26:-6.93;6:-3.17;30:-3.81 null null null COC(=O)C1=CCC[C@@]2(C)O[C@@H]2[C@@H]2C(=C(C)C(=O)O2)[C@@H]([C@H]1OC(=O)C)OC(=O)[C@]1(C)O[C@@H]1C VCBNPTWPJQLHQN-FQAPAZNFSA-N 4793 InChI=1S/C23H28O10/c1-10-14-16(31-21(27)23(5)11(2)32-23)15(29-12(3)24)13(20(26)28-6)8-7-9-22(4)18(33-22)17(14)30-19(10)25/h8,11,14-18H,1,7,9H2,2-6H3/b13-8+/t11-,14-,15+,16+,17+,18-,22-,23-/m1/s1 C09405 cpd06301 MNXM52446 Eremanthin Eremanthin C15H18O2 230 ModelSEED 0 1 0 null 0 41.84 5.46553 17:-6.87 null null null C=C1C(=O)O[C@H]2[C@H]1CC=C([C@H]1[C@@H]2C(=C)CC1)C BWRZDLYJNURUHS-XUXIUFHCSA-N 4815 InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h4,11-14H,2-3,5-7H2,1H3/t11-,12-,13-,14-/m0/s1 C09406 cpd06302 MNXM52447 Eremantholide A Eremantholide A C19H24O6 348 ModelSEED 0 1 0 null 0 10000000 10000000 24:17.73;13:11.41 19:-6.27;25:-8.94;13:-4.37;8:-3.98;14:-7.3 null null null CC1=C[C@H]2OC(=O)[C@]3([C@@H]2[C@H](C[C@]2(OC1=CC2=O)C)O[C@]3(O)C(C)C)C LOILTCBRRAVDAF-ZMIPQNLBSA-N 4816 InChI=1S/C19H24O6/c1-9(2)19(22)18(5)15-12(23-16(18)21)6-10(3)11-7-14(20)17(4,24-11)8-13(15)25-19/h6-7,9,12-13,15,22H,8H2,1-5H3/b10-6-/t12-,13+,15+,17-,18-,19-/m1/s1 C09407 cpd06303 MNXM52448 Eremofrullanolide Eremofrullanolide C15H20O2 232 ModelSEED 0 1 0 null 0 3.15 4.34882 16:-6.87 null null null O=C1O[C@@H]2[C@H](C1=C)C[C@]1(C(=C2)CCC[C@@H]1C)C OAPAQBTVYKCGMG-SUDQYYNISA-N 4817 InChI=1S/C15H20O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h7,9,12-13H,2,4-6,8H2,1,3H3/t9-,12-,13-,15+/m0/s1 C09408 cpd06304 MNXM52452 Eremophilenolide Eremophilenolide C15H22O2 234 ModelSEED 0 1 0 null 0 -33.05 3.85862 11:15.22 16:-6.88 null null null O=C1O[C@@H]2C(=C1C)C[C@]1([C@@H](C2)CCC[C@@H]1C)C AEQDXSFIHGWHDV-XPGAZNKBSA-N 4818 InChI=1S/C15H22O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h9,11,13H,4-8H2,1-3H3/t9-,11+,13-,15+/m0/s1 C09409 cpd06305 MNXM47897 Cularimine Cularimine C19H21NO4 327 ModelSEED 0 1 0 null 0 10000000 10000000 6:8.76;20:-6.27;23:-6.92;19:-7.68 null null null COc1cc2Oc3c(OC)ccc4c3[C@H](Cc2cc1OC)[NH2+]CC4 KTKYPZQQXSZXCE-ZDUSSCGKSA-O 3957 InChI=1S/C19H21NO4/c1-21-14-5-4-11-6-7-20-13-8-12-9-16(22-2)17(23-3)10-15(12)24-19(14)18(11)13/h4-5,9-10,13,20H,6-8H2,1-3H3/p+1/t13-/m0/s1 C09410 cpd06306 MNXM47898 Cularine Cularine C20H23NO4 341 ModelSEED 0 1 0 null 0 10000000 10000000 19:-7.87;23:-7.11;6:6.57;20:-6.47 null null null COc1cc2Oc3c(OC)ccc4c3[C@H](Cc2cc1OC)N(C)CC4 DTMXRZMJFCVJQS-AWEZNQCLSA-N 3958 InChI=1S/C20H23NO4/c1-21-8-7-12-5-6-15(22-2)20-19(12)14(21)9-13-10-17(23-3)18(24-4)11-16(13)25-20/h5-6,10-11,14H,7-9H2,1-4H3/t14-/m0/s1 C09411 cpd06307 MNXM52494 Erioflorin acetate Erioflorin acetate C21H26O7 390 ModelSEED 0 1 0 null 0 10000000 10000000 5:-6.43;9:-3.27;28:-7.4;25:-6.91 null null null CC(=O)O[C@H]1C[C@H]2O[C@]2(C)C[C@H](C2=C(C(=O)O[C@H]2C=C1C)C)OC(=O)C(=C)C RXIZKFBTUOTBOZ-PTZLTHSXSA-N 4833 InChI=1S/C21H26O7/c1-10(2)19(23)27-16-9-21(6)17(28-21)8-14(25-13(5)22)11(3)7-15-18(16)12(4)20(24)26-15/h7,14-18H,1,4,8-9H2,2-3,5-6H3/b11-7-/t14-,15+,16+,17+,18-,21+/m0/s1 C09412 cpd06308 MNXM52495 Erioflorin methacrylate Erioflorin methacrylate C23H28O7 416 ModelSEED 0 1 0 null 0 10000000 10000000 9:-3.27;25:-7.34;5:-6.38;28:-6.86 null null null O=C(C(=C)C)O[C@H]1C[C@H]2O[C@]2(C)C[C@H](C2=C(C(=O)O[C@H]2C=C1C)C)OC(=O)C(=C)C DFCLHINCVSRYBX-FVQSLUMHSA-N 4834 InChI=1S/C23H28O7/c1-11(2)20(24)27-15-9-18-23(7,30-18)10-17(29-21(25)12(3)4)19-14(6)22(26)28-16(19)8-13(15)5/h8,15-19H,1,3,6,9-10H2,2,4-5,7H3/b13-8-/t15-,16+,17+,18+,19-,23+/m0/s1 C09413 cpd06309 MNXM52498 Eriolangin Eriolangin C20H28O6 364 ModelSEED 0 1 0 null 0 -127.7 3.04877 20:15.09;25:16.86 14:-7.17;19:-6.57;20:-2.76;25:-1.99 null null null OCCC[C@@H](C1=C(CO)C[C@@H]2C(=C(C)C(=O)O2)[C@@H]1OC(=O)/C(=C\C)/C)C FCDRLRIIZKINNV-WLHXTXINSA-N 4835 InChI=1S/C20H28O6/c1-5-11(2)19(23)26-18-16(12(3)7-6-8-21)14(10-22)9-15-17(18)13(4)20(24)25-15/h5,12,15,17-18,21-22H,4,6-10H2,1-3H3/b11-5-/t12-,15+,17+,18+/m0/s1 C09414 cpd06310 MNXM48751 Daphnandrine Daphnandrine C36H40N2O6 596 ModelSEED 2 1 0 null 0 10000000 10000000 13:9.51 23:-7.25;8:7.79;13:-5.43;43:-6.28;34:8.93;19:-6.76 null null null COc1cc2CC[NH2+][C@H]3c2cc1Oc1c2c(CC[NH+]([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc(c1O)OC REKCBEFSIKOPTD-IZLXSDGUSA-P 4319 InChI=1S/C36H38N2O6/c1-38-14-12-24-19-33(42-4)35(39)36-34(24)28(38)16-21-5-8-25(9-6-21)43-31-17-22(7-10-29(31)40-2)15-27-26-20-32(44-36)30(41-3)18-23(26)11-13-37-27/h5-10,17-20,27-28,37,39H,11-16H2,1-4H3/p+2/t27-,28+/m1/s1 C09415 cpd06311 MNXM52938 Eupachlorin Eupachlorin C20H25ClO7 412 ModelSEED 0 1 0 null 0 -183.36 4.65735 5:12.94;17:14.65;16:13.8 20:-7.17;17:-3.05;5:-3.66;16:-3.35;23:-6.56 null null null C/C=C(\C(=O)O[C@@H]1C[C@](O)(CCl)[C@H]2[C@]([C@@H]3C1=C(C)C(=O)O3)(O)C(=C[C@H]2O)C)/C VCAKAFVZYNRGKS-WBNZXOOCSA-N 4920 InChI=1S/C20H25ClO7/c1-5-9(2)17(23)27-13-7-19(25,8-21)15-12(22)6-10(3)20(15,26)16-14(13)11(4)18(24)28-16/h5-6,12-16,22,25-26H,4,7-8H2,1-3H3/b9-5-/t12-,13-,14-,15+,16+,19+,20-/m1/s1 C09416 cpd06312 MNXM52939 Eupachlorin acetate Eupachlorin acetate C22H27ClO8 454 ModelSEED 0 1 0 null 0 -220.81 4.71475 17:13.88;5:12.96 28:-6.43;25:-7.4;5:-3.66;17:-3.35;21:-6.91 null null null C/C=C(\C(=O)O[C@@H]1C[C@](O)(CCl)[C@H]2[C@]([C@@H]3C1=C(C)C(=O)O3)(O)C(=C[C@H]2OC(=O)C)C)/C WVTMFOWXYVFVDE-UPVVJIFBSA-N 4921 InChI=1S/C22H27ClO8/c1-6-10(2)19(25)30-15-8-21(27,9-23)17-14(29-13(5)24)7-11(3)22(17,28)18-16(15)12(4)20(26)31-18/h6-7,14-18,27-28H,4,8-9H2,1-3,5H3/b10-6-/t14-,15-,16-,17+,18+,21+,22-/m1/s1 C09417 cpd06313 MNXM48756 Daphnoline Daphnoline C35H38N2O6 582 ModelSEED 2 1 0 null 0 10000000 10000000 43:8.49;13:9.08 19:-6.49;8:7.73;23:-7.12;13:-5.43;34:9.62;43:-6.3 null null null COc1cc2CC[NH2+][C@H]3c2cc1Oc1c2c(CC[NH+]([C@H]2Cc2ccc(Oc4cc(C3)ccc4O)cc2)C)cc(c1O)OC AKGWXHYTRBFUAD-SXOMAYOGSA-P 4323 InChI=1S/C35H36N2O6/c1-37-13-11-23-18-32(41-3)34(39)35-33(23)27(37)15-20-4-7-24(8-5-20)42-29-16-21(6-9-28(29)38)14-26-25-19-31(43-35)30(40-2)17-22(25)10-12-36-26/h4-9,16-19,26-27,36,38-39H,10-15H2,1-3H3/p+2/t26-,27+/m1/s1 C09418 cpd06314 MNXM48813 Dauricine Dauricine C38H44N2O6 624 ModelSEED 0 1 0 null 0 34.3 4.85717 24:8.99 14:-6.04;6:7.9;43:-7.3;33:8.43;42:-6.59;24:-6.3 null null null COc1cc2c(cc1OC)CC[NH+]([C@@H]2Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]1[NH+](C)CCc2c1cc(OC)c(c2)OC)C AQASRZOCERRGBL-ROJLCIKYSA-P 4331 InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/p+2/t31-,32-/m1/s1 C09419 cpd06315 MNXM52016 Emetamine Emetamine C29H36N2O4 476 ModelSEED 0 1 0 null 0 35.03 3.8305 23:6.66;3:8.05;32:-7.66;16:-6.26;33:-9.04;19:-7 null null null CC[C@H]1C[NH+]2CCc3c([C@@H]2C[C@@H]1Cc1nccc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC MBYXEBXZARTUSS-HMHJJOSWSA-O 4780 InChI=1S/C29H36N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h7,9,13-16,18,21,25H,6,8,10-12,17H2,1-5H3/p+1/t18-,21-,25-/m0/s1 C09420 cpd06316 MNXM97514 Emetine Emetine C29H40N2O4 480 ModelSEED 0 1 0 null 0 21.57 3.93608 33:-7.41;16:-6.14;32:-7.98;3:8.01;19:-6.71;23:9.39 null null null CC[C@H]1C[NH+]2CCc3c([C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC AUVVAXYIELKVAI-CKBKHPSWSA-P 4781 InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/p+2/t18-,21-,24+,25-/m0/s1 C09421 CPD-14817 cpd06317 MNXM52532 Erysonine Erysonine C17H19NO3 285 ModelSEED 0 1 0 null 0 10000000 10000000 20:9.97;17:14.82 3:6.26;19:-6.63;17:-2.88;20:-5.1 null null null COc1cc2c(cc1O)CC[NH+]1[C@@]32C[C@@H](O)C=CC3=CC1 OOQFZQDSQKMUFW-GUYCJALGSA-O 4837 InChI=1S/C17H19NO3/c1-21-16-9-14-11(8-15(16)20)4-6-18-7-5-12-2-3-13(19)10-17(12,14)18/h2-3,5,8-9,13,19-20H,4,6-7,10H2,1H3/p+1/t13-,17-/m0/s1 C09422 cpd06318 MNXM511818 Erysotrine Erysotrine C19H23NO3 313 ModelSEED 0 1 0 null 0 10000000 10000000 19:-6.34;17:-3.05;3:6.51;20:-7.57 null null null CO[C@H]1C=CC2=CC[NH+]3[C@]2(C1)c1cc(OC)c(cc1CC3)OC WXVSPYOOFCCEII-KXBFYZLASA-O HMDB30259 4838 InChI=1S/C19H23NO3/c1-21-15-5-4-14-7-9-20-8-6-13-10-17(22-2)18(23-3)11-16(13)19(14,20)12-15/h4-5,7,10-11,15H,6,8-9,12H2,1-3H3/p+1/t15-,19-/m0/s1 C09423 cpd06319 MNXM52535 Erythratidine Erythratidine C19H25NO4 331 ModelSEED 0 1 0 null 0 10000000 10000000 24:13.95 19:-6.34;17:-3.01;20:-7.56;3:6.72;24:-3.26 null null null CO[C@@H]1C[C@]23[NH+](CCC2=C[C@@H]1O)CCc1c3cc(OC)c(c1)OC YUWBVDCNLWYPIU-IPELMVKDSA-O 4839 InChI=1S/C19H25NO4/c1-22-16-8-12-4-6-20-7-5-13-9-15(21)18(24-3)11-19(13,20)14(12)10-17(16)23-2/h8-10,15,18,21H,4-7,11H2,1-3H3/p+1/t15-,18+,19-/m0/s1 C09424 cpd06320 MNXM52940 Eupachloroxin Eupachloroxin C20H25ClO8 428 ModelSEED 0 1 0 null 0 -227.01 7.51743 13:14.28;5:12.62;16:13.63 23:-7.17;5:-3.82;13:-3.28;7:-3.46;16:-3.35;26:-6.56 null null null C/C=C(\C(=O)O[C@@H]1C[C@](O)(CCl)[C@H]2[C@]([C@@H]3C1=C(C)C(=O)O3)(O)[C@]1([C@@H]([C@H]2O)O1)C)/C ZKXZLEVGQXDZEP-ZDHOEGKISA-N 4922 InChI=1S/C20H25ClO8/c1-5-8(2)16(23)27-10-6-19(25,7-21)13-12(22)15-18(4,29-15)20(13,26)14-11(10)9(3)17(24)28-14/h5,10-15,22,25-26H,3,6-7H2,1-2,4H3/b8-5-/t10-,11-,12+,13+,14+,15-,18-,19+,20-/m1/s1 C09425 cpd06321 MNXM52571 Eschscholtzidine Eschscholtzidine C20H21NO4 339 ModelSEED 0 1 0 null 0 10000000 10000000 23:-9.27;25:-7.67;14:-6.26;17:-7.02;5:7.16 null null null COc1cc2c(cc1OC)C[C@H]1[NH+]([C@@H]2Cc2c1cc1c(c2)OCO1)C YTZIQRTXKBDFKM-HOTGVXAUSA-O 4850 InChI=1S/C20H21NO4/c1-21-15-5-12-7-19-20(25-10-24-19)9-14(12)16(21)4-11-6-17(22-2)18(23-3)8-13(11)15/h6-9,15-16H,4-5,10H2,1-3H3/p+1/t15-,16-/m0/s1 C09426 cpd06322 MNXM52941 Eupacunin Eupacunin C22H28O7 404 ModelSEED 0 1 0 null 0 10000000 10000000 28:14.49 28:-3.02;27:-7.4;24:-6.92;5:-6.44 null null null C/C=C(\C(=O)O[C@@H]1C=C(C)[C@@H](O)C[C@@H](C(=C[C@H]2C1=C(C)C(=O)O2)C)OC(=O)C)/C LVPCBECJXWCROK-IYZBVFDJSA-N 4923 InChI=1S/C22H28O7/c1-7-11(2)21(25)28-18-8-12(3)16(24)10-17(27-15(6)23)13(4)9-19-20(18)14(5)22(26)29-19/h7-9,16-20,24H,5,10H2,1-4,6H3/b11-7-,12-8-,13-9-/t16-,17-,18+,19+,20+/m0/s1 C09427 cpd06323 MNXM52942 Eupacunolin Eupacunolin C22H28O8 420 ModelSEED 0 1 0 null 0 10000000 10000000 28:14.39;30:15.15 28:-3.02;27:-7.4;24:-6.92;5:-6.44;30:-2.78 null null null C/C=C(\C(=O)O[C@@H]1C=C(C)[C@@H](O)C[C@@H](C(=C[C@H]2C1=C(C)C(=O)O2)CO)OC(=O)C)/C ZFUOPNBNUOUKMM-NDSOHZTDSA-N 4924 InChI=1S/C22H28O8/c1-6-11(2)21(26)29-18-7-12(3)16(25)9-17(28-14(5)24)15(10-23)8-19-20(18)13(4)22(27)30-19/h6-8,16-20,23,25H,4,9-10H2,1-3,5H3/b11-6-,12-7-,15-8-/t16-,17-,18+,19+,20+/m0/s1 C09428 cpd06324 MNXM52943 Eupacunoxin Eupacunoxin C22H28O8 420 ModelSEED 0 1 0 null 0 10000000 10000000 20:14.49 20:-3.02;25:-3.62;14:-6.62;30:-7.19;23:-7.99 null null null CC(=O)O[C@H]1C[C@H](O)C(=C[C@H](C2=C(C(=O)O[C@H]2C=C1C)C)OC(=O)[C@]1(C)O[C@@H]1C)C QGXSKKOWDFZPIV-CXDYXSGLSA-N 4925 InChI=1S/C22H28O8/c1-10-7-18(29-21(26)22(6)13(4)30-22)19-12(3)20(25)28-17(19)8-11(2)16(9-15(10)24)27-14(5)23/h7-8,13,15-19,24H,3,9H2,1-2,4-6H3/b10-7-,11-8-/t13-,15+,16+,17-,18-,19+,22-/m1/s1 C09429 cpd06325 MNXM53076 Fagaridine Fagaridine C20H16NO4 334 ModelSEED 1 1 0 null 0 -37.959 4.69222 21:8.32 22:-9.25;19:-7.25;21:-5.37;24:-6.55 null null null COc1ccc2c(c1=O)cn(c1c2ccc2c1cc1c(c2)OCO1)C RSCIYYHIBVZXDI-UHFFFAOYSA-O 4967 InChI=1S/C20H15NO4/c1-21-9-15-12(5-6-16(23-2)20(15)22)13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21/h3-9H,10H2,1-2H3/p+1 C09430 cpd06326 MNXM52944 Eupaformonin Eupaformonin C17H22O5 306 ModelSEED 0 1 0 null 0 10000000 10000000 7:14.79 22:-7.25;13:-6.64;7:-2.89 null null null CC(=O)O[C@@H]1CC=C(C)C[C@H](C2=C(C(=O)O[C@H]2C=C1C)C)O UYVDDCCDZKMLBM-IGERJXIRSA-N 4926 InChI=1S/C17H22O5/c1-9-5-6-14(21-12(4)18)10(2)8-15-16(13(19)7-9)11(3)17(20)22-15/h5,8,13-16,19H,3,6-7H2,1-2,4H3/b9-5+,10-8-/t13-,14-,15-,16-/m1/s1 C09431 cpd06327 MNXM52945 Eupaformosanin Eupaformosanin C22H28O8 420 ModelSEED 0 1 0 null 0 10000000 10000000 27:14.87;30:15.7 27:-2.82;18:-6.95;30:-2.53;25:-7.43;14:-6.47 null null null OC/C=C(/C(=O)O[C@@H]1CC(=CC[C@H](C(=C[C@H]2C1=C(C)C(=O)O2)C)OC(=O)C)C)\CO XYPJAWWDSQFSQA-OZZXCXKDSA-N 4927 InChI=1S/C22H28O8/c1-12-5-6-17(28-15(4)25)13(2)10-19-20(14(3)21(26)29-19)18(9-12)30-22(27)16(11-24)7-8-23/h5,7,10,17-20,23-24H,3,6,8-9,11H2,1-2,4H3/b12-5+,13-10-,16-7+/t17-,18-,19-,20-/m1/s1 C09432 cpd06328 MNXM52946 Eupahyssopin Eupahyssopin C20H26O7 378 ModelSEED 0 1 0 null 0 10000000 10000000 24:15.64;27:14.38 13:-7.19;17:-6.58;27:-3.06;24:-2.53;15:-3.45 null null null OC/C=C(/C(=O)O[C@@H]1CC(=CCC[C@@]2([C@@H]([C@@H]3C1=C(C)C(=O)O3)O2)CO)C)\C CWNJPEXNWXFLHM-RAMABSIPSA-N 4928 InChI=1S/C20H26O7/c1-11-5-4-7-20(10-22)17(27-20)16-15(13(3)19(24)26-16)14(9-11)25-18(23)12(2)6-8-21/h5-6,14-17,21-22H,3-4,7-10H2,1-2H3/b11-5+,12-6+/t14-,15-,16+,17-,20+/m1/s1 C09433 cpd06329 MNXM52954 Euparotin Euparotin C20H24O7 376 ModelSEED 0 1 0 null 0 -161.86 7.22281 17:14.51;15:13.02 24:-7.17;9:-3.17;17:-3.05;15:-3.66;4:-6.56 null null null C/C=C(\C(=O)O[C@@H]1C[C@]2(CO2)[C@H]2[C@]([C@@H]3C1=C(C)C(=O)O3)(O)C(=C[C@H]2O)C)/C ADBOAFOIAMBXJT-WBNZXOOCSA-N 4929 InChI=1S/C20H24O7/c1-5-9(2)17(22)26-13-7-19(8-25-19)15-12(21)6-10(3)20(15,24)16-14(13)11(4)18(23)27-16/h5-6,12-16,21,24H,4,7-8H2,1-3H3/b9-5-/t12-,13-,14-,15+,16+,19+,20-/m1/s1 C09434 cpd06330 MNXM52955 Euparotin acetate Euparotin acetate C22H26O8 418 ModelSEED 0 1 0 null 0 -199.31 7.26214 11:13.03 27:-6.43;5:-3.17;22:-7.4;24:-6.92;11:-3.66 null null null C/C=C(\C(=O)O[C@@H]1C[C@]2(CO2)[C@H]2[C@]([C@@H]3C1=C(C)C(=O)O3)(O)C(=C[C@H]2OC(=O)C)C)/C RGPNOZYPJYBPCP-UPVVJIFBSA-N 4930 InChI=1S/C22H26O8/c1-6-10(2)19(24)29-15-8-21(9-27-21)17-14(28-13(5)23)7-11(3)22(17,26)18-16(15)12(4)20(25)30-18/h6-7,14-18,26H,4,8-9H2,1-3,5H3/b10-6-/t14-,15-,16-,17+,18+,21+,22-/m1/s1 C09435 cpd06331 MNXM52956 Eupaserrin Eupaserrin C22H28O7 404 ModelSEED 0 1 0 null 0 10000000 10000000 22:18.23 16:-6.46;3:-6.95;22:-1.39;29:-7.45 null null null C/C=C(\C(=O)O[C@@H]1CC(=C[C@@H](O)CC(=C[C@H]2C1=C(C)C(=O)O2)C)C)/COC(=O)C WTROTTYFRJDSKY-QKGVNLGISA-N 4931 InChI=1S/C22H28O7/c1-6-16(11-27-15(5)23)22(26)29-19-10-13(3)8-17(24)7-12(2)9-18-20(19)14(4)21(25)28-18/h6,8-9,17-20,24H,4,7,10-11H2,1-3,5H3/b12-9+,13-8+,16-6-/t17-,18+,19+,20-/m0/s1 C09436 cpd06332 MNXM52960 Eupatocunin Eupatocunin C22H28O7 404 ModelSEED 0 1 0 null 0 10000000 10000000 29:13.67 25:-7.4;13:-6.92;19:-6.44;29:-3.38 null null null C/C=C(\C(=O)O[C@@H]1[CH](O)C(=CC[C@@H](C(=C[C@H]2C1=C(C)C(=O)O2)C)OC(=O)C)C)/C JWMHJIFDEKQJQY-RQTLWOOHSA-N 4933 InChI=1S/C22H28O7/c1-7-11(2)21(25)29-20-18-14(5)22(26)28-17(18)10-13(4)16(27-15(6)23)9-8-12(3)19(20)24/h7-8,10,16-20,24H,5,9H2,1-4,6H3/b11-7-,12-8+,13-10-/t16-,17+,18-,19?,20-/m0/s1 C09437 cpd06333 MNXM53077 Fagaronine Fagaronine C21H20NO4 350 ModelSEED 1 1 0 null 0 -21.279 3.73931 24:8.99 22:-7.62;21:-6.2;19:-6.8;24:-5.19 null null null COc1cc2c(cc1OC)cn(c1c2ccc2c1cc(c(=O)c2)OC)C OOKZVPUCASIEBL-UHFFFAOYSA-O 28954;24011;4968 InChI=1S/C21H19NO4/c1-22-11-13-8-19(25-3)20(26-4)9-15(13)14-6-5-12-7-17(23)18(24-2)10-16(12)21(14)22/h5-11H,1-4H3/p+1 C09438 cpd06334 MNXM52961 Eupatocunoxin Eupatocunoxin C22H28O8 420 ModelSEED 0 1 0 null 0 10000000 10000000 30:13.93 30:-3.27;3:-3.62;20:-6.62;29:-7.19;8:-7.99 null null null CC(=O)O[C@H]1CC=C(C)[CH](OC(=O)[C@]2(C)O[C@@H]2C)[CH](C2=C(C(=O)O[C@H]2C=C1C)C)O UZTYOOVAPGOQDZ-FJQRKXEXSA-N 4934 InChI=1S/C22H28O8/c1-10-7-8-15(27-14(5)23)11(2)9-16-17(12(3)20(25)28-16)18(24)19(10)29-21(26)22(6)13(4)30-22/h7,9,13,15-19,24H,3,8H2,1-2,4-6H3/b10-7+,11-9-/t13-,15+,16-,17+,18?,19?,22-/m1/s1 C09439 cpd06335 MNXM52962 Eupatolide Eupatolide C15H20O3 248 ModelSEED 0 1 0 null 0 10000000 10000000 11:14.79 12:-6.88;11:-2.89 null null null CC1=C[C@@H]2OC(=O)C(=C2[C@@H](CC(=CCC1)C)O)C PDEJECFRCJOMEN-OURLZOILSA-N 4935 InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13-,14-/m1/s1 C09440 cpd06336 MNXM53330 Fetidine Fetidine C40H46N2O8 682 ModelSEED 0 1 0 null 0 10000000 10000000 14:9.92 46:-6.5;36:8.18;21:-6.87;14:-5.17;33:-6.03;8:6.8 null null null COc1cc2c(cc1Oc1c(ccc(c1OC)OC)C[C@@H]1[NH+](C)CCc3c1cc(OC)c(c3)OC)C[C@H]1c3c2c(O)c(OC)cc3CCN1C IBHSRCBKJMEBQB-VMPREFPWSA-O 5049 InChI=1S/C40H46N2O8/c1-41-13-11-22-17-31(45-4)32(46-5)20-26(22)28(41)15-24-9-10-30(44-3)40(49-8)39(24)50-34-19-25-16-29-36-23(12-14-42(29)2)18-35(48-7)38(43)37(36)27(25)21-33(34)47-6/h9-10,17-21,28-29,43H,11-16H2,1-8H3/p+1/t28-,29-/m0/s1 C09441 cpd06337 MNXM52972 Eupatoriopicrin Eupatoriopicrin C20H26O6 362 ModelSEED 0 1 0 null 0 10000000 10000000 26:14.87;25:15.7 4:-7.22;26:-2.82;25:-2.53;16:-6.61 null null null OC/C=C(/C(=O)O[C@@H]1CC(=CCCC(=C[C@H]2C1=C(C)C(=O)O2)C)C)\CO VWJYWGYJIDQUEG-DKDOXNMLSA-N 4937 InChI=1S/C20H26O6/c1-12-5-4-6-13(2)10-17(26-20(24)15(11-22)7-8-21)18-14(3)19(23)25-16(18)9-12/h6-7,9,16-18,21-22H,3-5,8,10-11H2,1-2H3/b12-9+,13-6+,15-7+/t16-,17-,18+/m1/s1 C09442 cpd06338 MNXM52973 Eupatoroxin Eupatoroxin C20H24O8 392 ModelSEED 0 1 0 null 0 -205.51 10.5757 9:12.65;20:14 25:-7.17;9:-3.82;20:-3.28;11:-3.64;4:-6.56;19:-2.99 null null null C/C=C(\C(=O)O[C@@H]1C[C@]2(CO2)[C@H]2[C@]([C@@H]3C1=C(C)C(=O)O3)(O)[C@]1([C@@H]([C@H]2O)O1)C)/C QUSNLLJZMPVTTC-ZDHOEGKISA-N 4938 InChI=1S/C20H24O8/c1-5-8(2)16(22)26-10-6-19(7-25-19)13-12(21)15-18(4,28-15)20(13,24)14-11(10)9(3)17(23)27-14/h5,10-15,21,24H,3,6-7H2,1-2,4H3/b8-5-/t10-,11-,12+,13+,14+,15-,18-,19+,20-/m1/s1 C09443 cpd06339 MNXM53985 Fumaricine Fumaricine C21H23NO5 369 ModelSEED 0 1 0 null 0 -62.04 5.34847 9:13.34 19:-6.26;23:-7.05;5:7.67;21:-9.32;25:-7.68;9:-3.52 null null null COc1cc2c(cc1OC)CC[NH+]([C@@]12Cc2c([C@@H]1O)c1OCOc1cc2)C QDNMFIYGVRUVCE-LEWJYISDSA-O 5191 InChI=1S/C21H23NO5/c1-22-7-6-12-8-16(24-2)17(25-3)9-14(12)21(22)10-13-4-5-15-19(27-11-26-15)18(13)20(21)23/h4-5,8-9,20,23H,6-7,10-11H2,1-3H3/p+1/t20-,21+/m0/s1 C09444 cpd06340 MNXM54970 Gigantine Gigantine C13H19NO3 237 ModelSEED 0 1 0 null 0 -29.88 1.97962 11:9.81 8:8.34;15:-7.79;13:-6.53;11:-5.17 null null null COc1cc2[C@H](C)[NH+](C)CCc2c(c1OC)O HRJQUAXWKYISJC-QMMMGPOBSA-O 5351 InChI=1S/C13H19NO3/c1-8-10-7-11(16-3)13(17-4)12(15)9(10)5-6-14(8)2/h7-8,15H,5-6H2,1-4H3/p+1/t8-/m0/s1 C09445 cpd06341 MNXM55019 Glaucine Glaucine C21H25NO4 355 ModelSEED 0 1 0 null 0 10000000 10000000 10:-7.62;12:7.1;22:-6.35;24:-6.91;17:-8.18 null null null COc1cc2c(cc1OC)C[C@H]1c3c2c(OC)c(OC)cc3CC[NH+]1C RUZIUYOSRDWYQF-HNNXBMFYSA-O 134212;5373 InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/p+1/t15-/m0/s1 C09446 cpd06342 MNXM33042 10-epi-Eupatoroxin 10-epi-Eupatoroxin C20H24O8 392 ModelSEED 0 1 0 null 0 -205.51 10.5757 9:12.65;20:14 25:-7.17;9:-3.82;20:-3.28;11:-3.64;4:-6.56;19:-2.99 null null null C/C=C(\C(=O)O[C@@H]1C[C@@]2(CO2)[C@H]2[C@]([C@@H]3C1=C(C)C(=O)O3)(O)[C@]1([C@@H]([C@H]2O)O1)C)/C QUSNLLJZMPVTTC-MGJUGYCASA-N 708 InChI=1S/C20H24O8/c1-5-8(2)16(22)26-10-6-19(7-25-19)13-12(21)15-18(4,28-15)20(13,24)14-11(10)9(3)17(23)27-14/h5,10-15,21,24H,3,6-7H2,1-2,4H3/b8-5-/t10-,11-,12+,13+,14+,15-,18-,19-,20-/m1/s1 C09447 cpd06343 MNXM52974 Eupatundin Eupatundin C20H24O7 376 ModelSEED 0 1 0 null 0 -143.63 8.36945 20:14.02;9:12.66 24:-7.17;20:-3.27;11:-3.46;9:-3.81;4:-6.56 null null null C/C=C(\C(=O)O[C@@H]1CC(=C)[C@H]2[C@]([C@@H]3C1=C(C)C(=O)O3)(O)[C@]1([C@@H]([C@H]2O)O1)C)/C NFHWFFQENCGSQZ-VAGPNBDPSA-N 4939 InChI=1S/C20H24O7/c1-6-8(2)17(22)25-11-7-9(3)13-14(21)16-19(5,27-16)20(13,24)15-12(11)10(4)18(23)26-15/h6,11-16,21,24H,3-4,7H2,1-2,5H3/b8-6-/t11-,12-,13-,14+,15+,16-,19-,20-/m1/s1 C09448 cpd06344 MNXM52977 Euponin Euponin C20H24O6 360 ModelSEED 0 1 0 null 0 -108.85 5.42239 23:15.09 22:-7.17;10:-3.3;23:-2.76;4:-6.56 null null null C/C=C(\C(=O)O[C@@H]1CC(=C2[C@@H]([C@@H]3C1=C(C)C(=O)O3)[C@]1([C@@H](C2)O1)C)CO)/C IWNYNBDVMJGLFZ-IUJWRRDJSA-N 4942 InChI=1S/C20H24O6/c1-5-9(2)18(22)24-13-6-11(8-21)12-7-14-20(4,26-14)16(12)17-15(13)10(3)19(23)25-17/h5,13-17,21H,3,6-8H2,1-2,4H3/b9-5-/t13-,14-,15-,16+,17+,20-/m1/s1 C09449 cpd06345 MNXM53104 Farinosin Farinosin C15H18O4 262 ModelSEED 0 1 0 null 0 -79.67 4.59148 19:12.53 11:-4.9;17:-7.46;19:-3.88 null null null O=C1C=C[C@]2([C@H](C1=C)C[C@H]1[C@@H](C2)OC(=O)[C@]1(C)O)C CYMAWWCMMZZOTB-KJMJJSJTSA-N 4977 InChI=1S/C15H18O4/c1-8-9-6-10-12(19-13(17)15(10,3)18)7-14(9,2)5-4-11(8)16/h4-5,9-10,12,18H,1,6-7H2,2-3H3/t9-,10-,12+,14+,15+/m0/s1 C09450 cpd06346 MNXM53127 Fastigilin B Fastigilin B C20H26O6 362 ModelSEED 0 1 0 null 0 -170.56 4.16799 17:18.98;21:14.05 22:-7.28;20:-6.65;21:-3.21;18:-5.12 null null null CC(=CC(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]([C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C)O)C DLISCHVYLYGCNV-HJDABSCOSA-N 4982 InChI=1S/C20H26O6/c1-9(2)8-14(22)25-18-15-11(4)19(24)26-17(15)16(23)10(3)12-6-7-13(21)20(12,18)5/h6-8,10-12,15-18,23H,1-5H3/t10-,11-,12-,15+,16+,17-,18-,20-/m0/s1 C09451 cpd06347 MNXM53128 Fastigilin C Fastigilin C C20H24O6 360 ModelSEED 0 1 0 null 0 -134.33 4.68013 17:19;21:14.05 20:-6.57;21:-3.22;22:-7.16;18:-5.12 null null null CC(=CC(=O)O[C@H]1C2=C(C)C(=O)O[C@@H]2[C@@H]([C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C)O)C QQEQKSVDPDNRRR-GQDZUWFTSA-N 4983 InChI=1S/C20H24O6/c1-9(2)8-14(22)25-18-15-11(4)19(24)26-17(15)16(23)10(3)12-6-7-13(21)20(12,18)5/h6-8,10,12,15-18,23H,4H2,1-3,5H3/t10-,12-,15+,16+,17-,18-,20-/m0/s1 C09452 cpd06348 MNXM53487 Florilenalin Florilenalin C15H20O4 264 ModelSEED 0 1 0 null 0 -49.31 5.4719 10:14.46;13:15.14 10:-2.93;19:-6.87;13:-2.87 null null null C=C1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@@H]1[C@@H](O)C[C@@]2(C)O RBLYUGWIFLXCPD-VZGVWICMSA-N 5095 InChI=1S/C15H20O4/c1-7-4-12-9(8(2)14(17)19-12)5-10-13(7)11(16)6-15(10,3)18/h9-13,16,18H,1-2,4-6H2,3H3/t9-,10-,11+,12-,13-,15-/m1/s1 C09453 cpd06349 MNXM53926 Frullanolide Frullanolide C15H20O2 232 ModelSEED 0 1 0 null 0 4.73 4.41133 16:-6.88 null null null CC1=C2[C@@H]3OC(=O)C(=C)[C@@H]3CC[C@]2(CCC1)C PJPHIAMRKUNVSU-NJZAAPMLSA-N 5177 InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h11,13H,2,4-8H2,1,3H3/t11-,13+,15+/m0/s1 C09454 cpd06350 MNXM54108 Gaillardin Gaillardin C17H22O5 306 ModelSEED 0 1 0 null 0 -112.4 4.00603 13:14.7 18:-7.25;22:-6.63;13:-2.93 null null null CC(=O)O[C@H]1C[C@@]([C@H]2[C@H]1C(=C[C@H]1[C@H](C2)C(=C)C(=O)O1)C)(C)O UTPGJEROJZHISI-DFGCRIRUSA-N 5240 InChI=1S/C17H22O5/c1-8-5-13-11(9(2)16(19)22-13)6-12-15(8)14(21-10(3)18)7-17(12,4)20/h5,11-15,20H,2,6-7H2,1,3-4H3/t11-,12-,13+,14+,15-,17-/m1/s1 C09455 cpd06351 MNXM54821 Geigerin Geigerin C15H20O4 264 ModelSEED 0 1 0 null 0 -98.02 2.817 8:14.19;6:19.65 15:-5.79;8:-3.15;19:-7.13 null null null C[C@@H]1C(=O)O[C@H]2[C@@H]1[C@H](O)C1=C(C)C(=O)C[C@@H]1[C@H](C2)C BFWXQSLJSDLIAA-GSGOXJSYSA-N 5281 InChI=1S/C15H20O4/c1-6-4-11-13(8(3)15(18)19-11)14(17)12-7(2)10(16)5-9(6)12/h6,8-9,11,13-14,17H,4-5H2,1-3H3/t6-,8-,9+,11+,13+,14+/m0/s1 C09456 cpd06352 MNXM55023 Glaziovine Glaziovine C18H19NO3 297 ModelSEED 0 1 0 null 0 10000000 10000000 13:9.84;9:19.01 18:-6.7;14:7.47;13:-5.15;21:-5.53 null null null COc1cc2CC[NH+]([C@H]3c2c(c1O)[C@@]1(C=CC(=O)C=C1)C3)C PNJUPRNTSWJWAX-CYBMUJFWSA-O 5376 InChI=1S/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3/p+1/t13-/m1/s1 C09457 cpd06353 MNXM55808 Gyrocarpine Gyrocarpine C37H42N2O6 610 ModelSEED 2 1 0 null 0 10000000 10000000 19:9.66 19:-5.16;8:7.86;44:-6.26;33:8.46;13:-7.27;25:-6.76 null null null COc1cc2CC[NH+]([C@@H]3c2cc1Oc1c(OC)c([O-])cc2c1[C@@H](Cc1ccc(Oc4cc(C3)ccc4OC)cc1)[NH+](CC2)C)C VXPVPAHQYCJDTP-URLMMPGGSA-P 5582 InChI=1S/C37H40N2O6/c1-38-14-12-24-20-32(42-4)34-21-27(24)28(38)17-23-8-11-31(41-3)33(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)19-30(40)36(43-5)37(35)45-34/h6-11,18-21,28-29,40H,12-17H2,1-5H3/p+2/t28-,29+/m0/s1 C09458 cpd06354 MNXM55939 Hasubanonine Hasubanonine C21H27NO5 373 ModelSEED 0 1 0 null 0 10000000 10000000 4:17.71 15:-7.69;22:-6.27;18:-7.02;13:6.08 null null null COC1=C(OC)[C@@]23[C@](CC1=O)(CC[NH+]3C)c1c(CC2)ccc(c1OC)OC DXUSNRCTWFHYFS-LEWJYISDSA-O 5629 InChI=1S/C21H27NO5/c1-22-11-10-20-12-14(23)17(25-3)19(27-5)21(20,22)9-8-13-6-7-15(24-2)18(26-4)16(13)20/h6-7H,8-12H2,1-5H3/p+1/t20-,21+/m0/s1 C09459 cpd06355 MNXM55967 Heliamine Heliamine C11H15NO2 193 ModelSEED 0 1 0 null 0 -0.68 1.86864 11:-7.8;10:9.1;12:-6.59 null null null COc1cc2C[NH2+]CCc2cc1OC CEIXWJHURKEBMQ-UHFFFAOYSA-O 5637 InChI=1S/C11H15NO2/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2/h5-6,12H,3-4,7H2,1-2H3/p+1 C09460 cpd06356 MNXM56218 Hernandezine Hernandezine C39H46N2O7 654 ModelSEED 2 1 0 null 0 10000000 10000000 12:-7.41;37:8.5;14:-6.92;34:-6.07;10:7.82;27:-6.53 null null null COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1[NH+](C)CCc3c1cc(Oc1c4[C@H](C2)[NH+](C)CCc4c(c(c1OC)OC)OC)c(OC)c3 FUZMQNZACIFDBL-KYJUHHDHSA-P 5677 InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)18-23-8-11-26(12-9-23)47-33-20-24(10-13-31(33)42-3)19-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3/p+2/t29-,30-/m0/s1 C09461 cpd06357 MNXM30244 (-)-alpha-Hydrastine (-)-alpha-Hydrastine C21H21NO6 383 ModelSEED 0 1 0 null 0 -87.54 4.44963 1:14.78 8:7.43;17:-6.97;21:-6.35;24:-8.11;25:-9.28;28:-7.48 null null null COc1c(OC)ccc2c1C(=O)O[C@H]2[C@@H]1[NH+](C)CCc2c1cc1OCOc1c2 JZUTXVTYJDCMDU-RTBURBONSA-O 126 InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/p+1/t18-,19-/m1/s1 C09462 cpd06358 MNXM55020 Glaucolide A Glaucolide A C23H28O10 464 ModelSEED 0 1 0 null 0 10000000 10000000 23:17.02;5:12.19 19:-7.15;27:-6.36;12:-3.37;33:-6.8;29:-8.21;3:-7.54 null null null CC(=O)OCC1=C2[C@@H](OC(=O)C(=C)C)C[C@@](C)(OC(=O)C)C(=O)CC[C@@]3([C@@H]([C@H]2OC1=O)O3)C DDRDDFBLSIAXPP-WMFJGPPASA-N 5374 InChI=1S/C23H28O10/c1-11(2)20(27)30-15-9-23(6,32-13(4)25)16(26)7-8-22(5)19(33-22)18-17(15)14(21(28)31-18)10-29-12(3)24/h15,18-19H,1,7-10H2,2-6H3/t15-,18-,19+,22+,23+/m0/s1 C09463 cpd06359 MNXM57675 Ipecoside Ipecoside C27H35NO12 565 ModelSEED 0 1 0 null 0 -319.86 3.34409 37:15.2;36:13.56;12:12.2;11:8.63;35:14.6;32:12.81 27:-4.16;32:-3.74;35:-3.51;3:-3.17;36:-3.49;37:-2.9 null null null C=C[C@H]1[C@@H](OC=C([C@H]1C[C@H]1N(CCc2c1cc(O)c(c2)O)C(=O)C)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O QISXROCIXKXUPS-OWVLCBNUSA-N 5952 InChI=1S/C27H35NO12/c1-4-14-16(8-18-15-9-20(32)19(31)7-13(15)5-6-28(18)12(2)30)17(25(36)37-3)11-38-26(14)40-27-24(35)23(34)22(33)21(10-29)39-27/h4,7,9,11,14,16,18,21-24,26-27,29,31-35H,1,5-6,8,10H2,2-3H3/t14-,16+,18-,21-,22-,23+,24-,26+,27+/m1/s1 C09464 cpd06360 MNXM55021 Glaucolide B Glaucolide B C21H26O10 438 ModelSEED 0 1 0 null 0 10000000 10000000 23:17.02;5:12.19 3:-8.22;19:-7.18;31:-6.41;12:-3.37;29:-7.56;27:-6.84 null null null CC(=O)OCC1=C2[C@@H](OC(=O)C)C[C@@](C)(OC(=O)C)C(=O)CC[C@@]3([C@@H]([C@H]2OC1=O)O3)C JNLNEIIZZQABDP-ZBWGKUOUSA-N 5375 InChI=1S/C21H26O10/c1-10(22)27-9-13-16-14(28-11(2)23)8-21(5,30-12(3)24)15(25)6-7-20(4)18(31-20)17(16)29-19(13)26/h14,17-18H,6-9H2,1-5H3/t14-,17-,18+,20+,21+/m0/s1 C09465 cpd06361 MNXM55058 Glechomanolide Glechomanolide C15H20O2 232 ModelSEED 0 1 0 null 0 10000000 10000000 1:15.26 11:-6.89 null null null CC1=CCCC(=CCC2=C(C(=O)O[CH]2C1)C)C SLGKCOCDZZQQLY-NXAIOARDSA-N 5379 InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h6-7,14H,4-5,8-9H2,1-3H3/b10-7+,11-6+ C09466 cpd06362 MNXM55620 Goyazensolide Goyazensolide C19H20O7 360 ModelSEED 0 1 0 null 0 10000000 10000000 3:16.93;22:15.02 1:-6.18;17:-9.03;25:-7.24;22:-2.79;8:-6.73 null null null OCC1=C[C@@H](OC(=O)C(=C)C)C2=C(C)C(=O)O[C@H]2C[C@]2(OC1=CC2=O)C OTGBKMRHZRRKBB-OKMRAYSCSA-N 5527 InChI=1S/C19H20O7/c1-9(2)17(22)24-13-5-11(8-20)12-6-15(21)19(4,26-12)7-14-16(13)10(3)18(23)25-14/h5-6,13-14,16,20H,1,3,7-8H2,2,4H3/b11-5-/t13-,14+,16+,19-/m1/s1 C09467 cpd06363 MNXM55640 Gradolide Gradolide C25H34O7 446 ModelSEED 0 1 0 null 0 -178.65 3.73336 26:14.69 24:-7.66;3:-7.04;26:-2.93;29:-6.51 null null null C/C=C(\C(=O)O[C@H]1C[C@](C)(O)[C@@H]2[C@H]([C@H]3[C@@H]1[C@](C)(OC(=O)/C(=C\C)/C)C(=O)O3)C(=CC2)C)/C BCRODGCGQKENCQ-SHQNSFORSA-N 5529 InChI=1S/C25H34O7/c1-8-13(3)21(26)30-17-12-24(6,29)16-11-10-15(5)18(16)20-19(17)25(7,23(28)31-20)32-22(27)14(4)9-2/h8-10,16-20,29H,11-12H2,1-7H3/b13-8-,14-9-/t16-,17-,18+,19+,20-,24-,25-/m0/s1 C09468 cpd06364 MNXM55650 Graminiliatrin Graminiliatrin C22H26O9 434 ModelSEED 0 1 0 null 0 -231.2 8.47924 18:13.96 2:-6.43;17:-2.95;31:-7.4;23:-6.92;18:-3.25;11:-3.58 null null null CC(=O)OC/C=C(\C(=O)O[C@@H]1C[C@]2(CO2)[C@H]2[C@@H]([C@@H]3[C-]1C(=C)C(=O)O3)[C@]1([C@@H]([C@H]2O)O1)C)/C CENDVHAKXFHGQA-ZVKKVVLCSA-N 5532 InChI=1S/C22H26O9/c1-9(5-6-27-11(3)23)19(25)29-12-7-22(8-28-22)14-15(21(4)18(31-21)16(14)24)17-13(12)10(2)20(26)30-17/h5,12-18,24H,2,6-8H2,1,3-4H3/b9-5-/t12-,13-,14+,15+,16+,17+,18-,21+,22+/m1/s1 C09469 cpd06365 MNXM55659 Granilin Granilin C15H20O4 264 ModelSEED 0 1 0 null 0 -58.13 5.9024 12:14.24;11:14.91 12:-3.02;11:-2.97;18:-6.86 null null null O[C@H]1C[C@@H](O)[C@]2([C@H](C1=C)C[C@H]1[C@@H](C2)OC(=O)C1=C)C ZEIYNPAINVEWGP-NQHOMTGGSA-N 5536 InChI=1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3/t9-,10+,11+,12-,13-,15-/m1/s1 C09470 cpd06366 MNXM42797 Asebogenin Asebogenin C16H16O5 288 ModelSEED 0 1 0 null 0 -106.78 2.16676 21:9.66;8:8.99;9:18.17;6:7.23 10:-7.94;8:-6.31;6:-6.31;21:-5.96;13:-6.4 null null null COc1cc(O)c(c(c1)O)C(=O)CCc1ccc(cc1)O UPXIBKPHJYQSGP-UHFFFAOYSA-N 2871 InChI=1S/C16H16O5/c1-21-12-8-14(19)16(15(20)9-12)13(18)7-4-10-2-5-11(17)6-3-10/h2-3,5-6,8-9,17,19-20H,4,7H2,1H3 C09471 cpd06367 MNXM55684 Grosshemin Grosshemin C15H18O4 262 ModelSEED 0 1 0 null 0 -43.42 5.44407 6:18.47;15:14.8 19:-7.53;17:-6.76;15:-2.89 null null null C[C@@H]1C(=O)C[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1[C@H](CC2=C)O YGMIBVIKXJJQQJ-MSOSQAFRSA-N 5547 InChI=1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7,9,11-14,17H,1,3-5H2,2H3/t7-,9+,11+,12+,13-,14-/m1/s1 C09472 cpd06368 MNXM55965 Helenalin Helenalin C15H18O4 262 ModelSEED 0 1 0 null 0 -80.34 4.57262 10:19.24;9:14.22 19:-6.88;11:-5.11;9:-3.14 null null null C=C1C(=O)O[C@H]2[C-]1[C@H](O)[C@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C ZVLOPMNVFLSSAA-XEPQRQSNSA-N 5635 InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10-,12-,13+,15+/m1/s1 C09473 cpd06369 MNXM105513 Heliangin Heliangin C20H26O6 362 ModelSEED 0 1 0 null 0 10000000 10000000 23:14.5 16:-7.17;18:-3.27;23:-3.02;4:-6.57 null null null C/C=C(\C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@@H](C(=C[C@H]2C1=C(C)C(=O)O2)C)O)/C DZTWAOVNNLDWNH-XYXZLXRDSA-N HMDB36692 5638;65880 InChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6+,11-7+/t13-,14+,15+,16+,17-,20+/m0/s1 C09474 cpd06370 MNXM56579 Hiyodorilactone A Hiyodorilactone A C22H28O8 420 ModelSEED 0 1 0 null 0 10000000 10000000 26:14.87;27:15.7 26:-2.82;8:-6.95;27:-2.53;4:-7.43;19:-6.47 null null null OC/C=C(/C(=O)O[C@@H]1CC(=CC[C@@H](C(=C[C@H]2C1=C(C)C(=O)O2)C)OC(=O)C)C)\CO XYPJAWWDSQFSQA-RTZOPMFNSA-N 5740 InChI=1S/C22H28O8/c1-12-5-6-17(28-15(4)25)13(2)10-19-20(14(3)21(26)29-19)18(9-12)30-22(27)16(11-24)7-8-23/h5,7,10,17-20,23-24H,3,6,8-9,11H2,1-2,4H3/b12-5+,13-10-,16-7+/t17-,18+,19+,20+/m0/s1 C09475 cpd06371 MNXM39207 7alpha-Hydroxydehydrocostus lactone 7alpha-Hydroxydehydrocostus lactone C15H18O3 246 ModelSEED 0 1 0 null 0 19.49 7.64225 9:13.17 9:-3.6;17:-6.95 null null null C=C1CC[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@]1(O)CCC2=C ZTYPRVNFNKGSDK-RMRHIDDWSA-N 2294 InChI=1S/C15H18O3/c1-8-6-7-15(17)10(3)14(16)18-13(15)12-9(2)4-5-11(8)12/h11-13,17H,1-7H2/t11-,12-,13+,15+/m0/s1 C09476 cpd06372 MNXM56956 Hydroxyvernolide Hydroxyvernolide C19H22O8 378 ModelSEED 0 1 0 null 0 10000000 10000000 9:11.41;27:14.97 3:-3.34;27:-2.81;9:-4.37;24:-6.6;8:-4.3;23:-7.21 null null null OCC(=C)C(=O)O[C@H]1C[C@]23O[C@@H]3CCC(=C[C@H]3C1=C(C)C(=O)O3)CO[C@H]2O VPZCNCFYAPSUAL-LQLHESBKSA-N 5817 InChI=1S/C19H22O8/c1-9(7-20)16(21)26-13-6-19-14(27-19)4-3-11(8-24-18(19)23)5-12-15(13)10(2)17(22)25-12/h5,12-15,18,20,23H,1-4,6-8H2/b11-5-/t12-,13+,14-,15+,18-,19-/m1/s1 C09477 cpd06373 MNXM43030 Auriculoside Auriculoside C22H26O10 450 ModelSEED 0 1 0 null 0 -262.29 3.29578 11:9.8;32:15.2;31:13.53;27:12.65;21:9.2;30:14.6 27:-3.74;30:-3.51;31:-3.49;21:-5.17;23:-4.11;32:-2.9 null null null OC[C@H]1O[C@@H](Oc2cc(cc(c2OC)O)[C@@H]2CCc3c(O2)cc(cc3)O)[C@@H]([C@H]([C@@H]1O)O)O IJMWYFHXJWRHQH-PSWNVJQFSA-N 2929 InChI=1S/C22H26O10/c1-29-21-13(25)6-11(14-5-3-10-2-4-12(24)8-15(10)30-14)7-16(21)31-22-20(28)19(27)18(26)17(9-23)32-22/h2,4,6-8,14,17-20,22-28H,3,5,9H2,1H3/t14-,17+,18+,19-,20+,22+/m0/s1 C09478 cpd06374 MNXM44188 Betagarin Betagarin C18H16O6 328 ModelSEED 0 1 0 null 0 -111.37 3.96867 9:13.56 15:-7.87;6:-7.22;7:-6.7;21:-6.11;10:-8.77 null null null COc1ccccc1[C@@H]1CC(=O)c2c(O1)cc1c(c2OC)OCO1 IHPVFYLOGNNZLA-ZDUSSCGKSA-N HMDB30727 27679;22857;3072 InChI=1S/C18H16O6/c1-20-12-6-4-3-5-10(12)13-7-11(19)16-14(24-13)8-15-17(18(16)21-2)23-9-22-15/h3-6,8,13H,7,9H2,1-2H3/t13-/m0/s1 C09479 cpd06375 MNXM56963 Hymenoflorin Hymenoflorin C15H20O5 280 ModelSEED 0 1 0 null 0 -152.13 4.04153 20:15.1;17:11.78;9:19.93 17:-4.21;20:-3.1;10:-5.04;19:-7.48 null null null OCC1(O)C(=O)O[C@H]2[C@@H]1C[C@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C CZSKPULURGIUQE-BOLSYAAGSA-N 5824 InChI=1S/C15H20O5/c1-8-5-11-10(15(19,7-16)13(18)20-11)6-14(2)9(8)3-4-12(14)17/h3-4,8-11,16,19H,5-7H2,1-2H3/t8-,9+,10+,11-,14+,15?/m1/s1 C09480 cpd06376 MNXM56964 Hymenolin Hymenolin C15H20O4 264 ModelSEED 0 1 0 null 0 -124.72 6.38828 11:17.74;10:13.56 19:-7.18;10:-3.43;12:-6.13 null null null O=C1O[C@@H]2[C@H]([C@H]1C)CC[C@@H]([C@]1([C@@]2(C)C(=O)C=C1)O)C OYBKYXUMZIXQDT-JWXRIFBJSA-N InChI=1S/C15H20O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-10,12,18H,4-5H2,1-3H3/t8-,9+,10-,12+,14-,15+/m0/s1 C09481 cpd06377 MNXM56966 Hymenoxon Hymenoxon C15H22O5 282 ModelSEED 0 1 0 null 0 -132.51 4.67867 10:11.88;16:12.72 9:-4.69;20:-6.87;10:-4.12;16:-3.88 null null null O[C@@H]1O[C@@H](O)[C@@]2([C@@H](C1)[C@H](C)C[C@@H]1[C@H](C2)C(=C)C(=O)O1)C PYINVOHSOZSEPB-DKGLCQEFSA-N 5826 InChI=1S/C15H22O5/c1-7-4-11-9(8(2)13(17)19-11)6-15(3)10(7)5-12(16)20-14(15)18/h7,9-12,14,16,18H,2,4-6H2,1,3H3/t7-,9-,10+,11-,12-,14-,15+/m1/s1 C09482 cpd06378 MNXM57546 Inulicin Inulicin C17H24O5 308 ModelSEED 0 1 0 null 0 -115.01 2.9872 10:14.53 22:-7.24;14:-6.63;10:-3 null null null CC(=O)OCCCC1=C(C)C[C@@H]2[C@H]([C@@H]([C@@H]1C)O)C(=C)C(=O)O2 QKVABRCMWRXFAF-HMTTWLPMSA-N 5942 InChI=1S/C17H24O5/c1-9-8-14-15(11(3)17(20)22-14)16(19)10(2)13(9)6-5-7-21-12(4)18/h10,14-16,19H,3,5-8H2,1-2,4H3/t10-,14-,15-,16-/m1/s1 C09483 cpd06379 MNXM57795 Isoalantolactone Isoalantolactone C15H20O2 232 ModelSEED 0 1 0 null 0 21.55 5.96358 17:-6.86 null null null O=C1O[C@H]2[C@@H](C1=C)C[C@@H]1[C@](C2)(C)CCCC1=C CVUANYCQTOGILD-QVHKTLOISA-N HMDB35934 5981;325864 InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15-/m1/s1 C09484 cpd06380 MNXM57969 Isohelenol Isohelenol C15H18O5 278 ModelSEED 0 1 0 null 0 -133.39 3.76537 19:19.27;16:15.19;2:14.55;8:13.66 8:-3.3;16:-2.82;15:-7.01;20:-5.12 null null null OCC1=C2[C@H](OC1=O)C[C@H]([C@H]1[C@@]([C@H]2O)(C)C(=O)C=C1)C HNDYFBSTNFZJEB-JMLQNSIWSA-N 6019 InChI=1S/C15H18O5/c1-7-5-10-12(8(6-16)14(19)20-10)13(18)15(2)9(7)3-4-11(15)17/h3-4,7,9-10,13,16,18H,5-6H2,1-2H3/t7-,9+,10-,13+,15+/m1/s1 C09485 cpd06381 MNXM58045 Isomontanolide Isomontanolide C22H30O7 406 ModelSEED 0 1 0 null 0 -201.95 3.6013 26:14.69 8:-6.57;26:-2.93;24:-7.7;4:-7.11 null null null C/C=C(\C(=O)O[C@H]1C[C@](C)(O)[C@@H]2[C@H]([C@H]3[C@@H]1[C@](C)(OC(=O)C)C(=O)O3)C(=CC2)C)/C LCVDISRHEKGNOL-TVCRMXSMSA-N 6029 InChI=1S/C22H30O7/c1-7-11(2)19(24)27-15-10-21(5,26)14-9-8-12(3)16(14)18-17(15)22(6,20(25)28-18)29-13(4)23/h7-8,14-18,26H,9-10H2,1-6H3/b11-7-/t14-,15-,16+,17+,18-,21-,22-/m0/s1 C09486 cpd06382 MNXM58363 Isotenulin Isotenulin C17H22O5 306 ModelSEED 0 1 0 null 0 -154.02 4.07397 13:19.55 22:-7.37;20:-6.77;14:-5.11 null null null CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)[C@@H]2C)C[C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C NEIIKBWBBCJSQU-PUYFHLGZSA-N 6064 InChI=1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8-9,11-12,14-15H,7H2,1-4H3/t8-,9-,11+,12+,14-,15-,17+/m1/s1 C09487 cpd06383 MNXM58484 Ivalin Ivalin C15H20O3 248 ModelSEED 0 1 0 null 0 -18.29 5.92265 14:18.85 14:-1.12;18:-6.86 null null null O[C@H]1CC(=C)[C@H]2[C@@](C1)(C)C[C@@H]1[C@H](C2)C(=C)C(=O)O1 OVIILQQKQPCQTF-GGAZOKNXSA-N 6077 InChI=1S/C15H20O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12-,13+,15+/m0/s1 C09488 cpd06384 MNXM59677 Lactucin Lactucin C15H16O5 276 ModelSEED 0 1 0 null 0 -87.43 3.59947 19:14.61;9:18.2;17:15.26 20:-7.12;14:-6.31;19:-2.89;17:-2.77 null null null OCC1=CC(=O)C2=C(C)C[C@@H]([C-]3[C@@H]([C@@H]12)OC(=O)C3=C)O VJQAFLAZRVKAKM-VZLIPTOUSA-N HMDB35814 6358 InChI=1S/C15H16O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,9,12-14,16-17H,2-3,5H2,1H3/t9-,12+,13-,14-/m0/s1 C09489 cpd06385 MNXM59679 Lactupicrin Lactupicrin C23H22O7 410 ModelSEED 0 1 0 null 0 -127.49 3.7245 10:9.5;23:18.18;30:15.07 11:-7.47;29:-6.25;10:-5.96;27:-6.91;30:-2.77 null null null OCC1=CC(=O)C2=C(C)C[C@@H](C3=C(C(=O)O[C@H]3[C@@H]12)C)OC(=O)Cc1ccc(cc1)O UMVSOHBRAQTGQI-XGARDCMYSA-N HMDB35828 6360;90275 InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3/t17-,20+,21-,22-/m0/s1 C09490 cpd06386 MNXM59777 Laserolide Laserolide C22H30O6 390 ModelSEED 0 1 0 null 0 10000000 10000000 21:-7.7;11:-7.11;6:-6.58 null null null C/C=C(\C(=O)O[C@]1(C)C(=O)O[C@@H]2[C@H]1[C@@H](OC(=O)C)CC(=CCCC(=C2)C)C)/C YWZRKODHWXAKHS-QNKWTIDMSA-N 6380 InChI=1S/C22H30O6/c1-7-15(4)20(24)28-22(6)19-17(26-16(5)23)11-13(2)9-8-10-14(3)12-18(19)27-21(22)25/h7,9,12,17-19H,8,10-11H2,1-6H3/b13-9+,14-12+,15-7-/t17-,18-,19+,22-/m0/s1 C09491 cpd06387 MNXM59806 Laurenobiolide Laurenobiolide C17H22O4 290 ModelSEED 0 1 0 null 0 10000000 10000000 20:-7.25;14:-6.64 null null null CC(=O)O[C@@H]1C=C(C)CCC=C(C[C@H]2C1=C(C)C(=O)O2)C ORJVLIMAQARNOU-LXNAOKSISA-N HMDB36771 6390 InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h7-8,14-16H,3,5-6,9H2,1-2,4H3/b10-8+,11-7+/t14-,15?,16?/m0/s1 C09492 cpd06388 MNXM60051 Liatrin Liatrin C22H26O8 418 ModelSEED 0 1 0 null 0 10000000 10000000 25:11.11 19:-6.46;22:-6.95;4:-4.4;30:-7.45;25:-4.5 null null null C/C=C(\C(=O)O[C@@H]1C[C@]2(C)C=C[C@@](O2)(C(=C[C@H]2C1=C(C)C(=O)O2)C)O)/COC(=O)C PVBVYSOUXOHMEA-ACUBEUJWSA-N 6449 InChI=1S/C22H26O8/c1-6-15(11-27-14(4)23)20(25)29-17-10-21(5)7-8-22(26,30-21)12(2)9-16-18(17)13(3)19(24)28-16/h6-9,16-18,26H,3,10-11H2,1-2,4-5H3/b12-9-,15-6-/t16-,17-,18+,21+,22-/m1/s1 C09493 cpd06389 MNXM60113 Ligulatin B Ligulatin B C17H22O5 306 ModelSEED 0 1 0 null 0 -123.19 4.61928 10:19.2 22:-7.12;11:-7.75;20:-6.58 null null null CC(=O)OC[C@@]12C(=O)CC[C@H]1[C@@H](C)CC[C@@H]1[C@H]2OC(=O)C1=C BDTUWJXMQGOJIJ-AUPGVYSRSA-N 6459 InChI=1S/C17H22O5/c1-9-4-5-12-10(2)16(20)22-15(12)17(8-21-11(3)18)13(9)6-7-14(17)19/h9,12-13,15H,2,4-8H2,1,3H3/t9-,12-,13-,15+,17-/m0/s1 C09494 cpd06390 MNXM60155 Linderane Linderane C15H16O4 260 ModelSEED 0 1 0 null 0 10000000 10000000 15:-2.66;8:-7.98;3:-3.8 null null null CC1=CCC[C@@]23O[C@H]3[C@H](c3c(C1)occ3C)OC2=O KBMSVODXFLAQNJ-DXGHHDSJSA-N 6474 InChI=1S/C15H16O4/c1-8-4-3-5-15-13(19-15)12(18-14(15)16)11-9(2)7-17-10(11)6-8/h4,7,12-13H,3,5-6H2,1-2H3/b8-4+/t12-,13-,15-/m0/s1 C09495 cpd06391 MNXM60169 Linifolin A Linifolin A C17H20O5 304 ModelSEED 0 1 0 null 0 -117.79 4.59679 13:19.55 20:-7.27;22:-6.66;14:-5.1 null null null CC(=O)O[C@@H]1C2=C(C)C(=O)O[C@H]2C[C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C DCNRYQODUSSOKC-JKSXDGAISA-N 6478 InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12+,14-,15-,17+/m1/s1 C09496 cpd06392 MNXM60211 Lipiferolide Lipiferolide C17H22O5 306 ModelSEED 0 1 0 null 0 10000000 10000000 14:-6.65;17:-7.26;21:-3.36 null null null CC(=O)O[C@@H]1CC(=CCC[C@@]2([CH]([C@@H]3C1=C(C)C(=O)O3)O2)C)C ODYJJNFWFYUXSS-CTSUEIOESA-N 6489 InChI=1S/C17H22O5/c1-9-6-5-7-17(4)15(22-17)14-13(10(2)16(19)21-14)12(8-9)20-11(3)18/h6,12-15H,2,5,7-8H2,1,3-4H3/b9-6+/t12-,13-,14+,15?,17-/m1/s1 C09497 cpd06393 MNXM60450 Ludovicin A Ludovicin A C15H20O4 264 ModelSEED 0 1 0 null 0 -87.58 7.4628 17:14.61 9:-3.28;19:-6.87;17:-2.97 null null null C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1([C@@H]2[C@]2(C)O[C@@H]2C[C@@H]1O)C OAWNDSFRANSMHG-PDIQHLCYSA-N 6560 InChI=1S/C15H20O4/c1-7-8-4-5-14(2)9(16)6-10-15(3,19-10)12(14)11(8)18-13(7)17/h8-12,16H,1,4-6H2,2-3H3/t8-,9-,10+,11-,12+,14-,15+/m0/s1 C09498 cpd06394 MNXM61197 Matricin Matricin C17H22O5 306 ModelSEED 0 1 0 null 0 -134.07 2.88668 18:14.27 18:-3.12;4:-6.74;21:-7.35 null null null CC(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)[C@](C=C2)(C)O)C SYTRJRUSWMMZLV-VQGWEXQJSA-N HMDB36643 6699 InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5-6,9,12-15,20H,7H2,1-4H3/t9-,12-,13+,14-,15-,17+/m0/s1 C09499 cpd06395 MNXM61323 Melampodin A Melampodin A C21H24O9 420 ModelSEED 0 1 0 null 0 10000000 10000000 28:13.51 27:-8.02;8:-3.23;20:-6.69;23:-7.29;3:-3.85;28:-3.45 null null null COC(=O)C1=C[C@H]2O[C@H]2C(=C[C@H]2C(=C(C)C(=O)O2)[C@@H]([C@H]1O)OC(=O)[C@]1(C)O[C@@H]1C)C ZFFQDPLDTMMAKO-PORRQQDQSA-N 6725 InChI=1S/C21H24O9/c1-8-6-12-14(9(2)18(23)28-12)17(29-20(25)21(4)10(3)30-21)15(22)11(19(24)26-5)7-13-16(8)27-13/h6-7,10,12-17,22H,2H2,1,3-5H3/b8-6+,11-7+/t10-,12-,13-,14+,15+,16+,17+,21-/m1/s1 C09500 cpd06396 MNXM61324 Melampodinin Melampodinin C25H30O12 522 ModelSEED 0 1 0 null 0 10000000 10000000 7:12.01 4:-7.46;31:-7.12;34:-3.46;10:-6.8;26:-6.38;7:-4.1 null null null COC(=O)C1=C[C@H]2O[C@H]2C(=C[C@H]2C(=C(C)C(=O)O2)[C@@H]([C@H]1OC(=O)C)OC(=O)[C@@]([C@@H](OC(=O)C)C)(O)C)C MMVDOOAKJHDAMB-FINAXWQVSA-N 6726 InChI=1S/C25H30O12/c1-10-8-16-18(11(2)22(28)36-16)21(37-24(30)25(6,31)12(3)33-13(4)26)20(34-14(5)27)15(23(29)32-7)9-17-19(10)35-17/h8-9,12,16-21,31H,2H2,1,3-7H3/b10-8+,15-9+/t12-,16+,17+,18-,19-,20-,21-,25+/m0/s1 C09501 cpd06397 MNXM61364 Mellitoxin Mellitoxin C15H18O7 310 ModelSEED 0 1 0 null 0 -221.77 13.0676 12:13.23;14:13.95;11:18.29;18:12.61 19:-7.17;5:-3.02;18:-3.72;12:-3.66;14:-3.38;10:-3.85 null null null O=C1O[C@@H]2C([C@H]1[C@]1(O)[C@H]3O[C@H]3[C@@]3([C@@]1([C@@H]2O)C)CO3)(O)C(=C)C DWCJGLPGZULWPZ-GEETXFABSA-N 6737 InChI=1S/C15H18O7/c1-5(2)14(18)6-11(17)22-8(14)7(16)12(3)13(4-20-13)9-10(21-9)15(6,12)19/h6-10,16,18-19H,1,4H2,2-3H3/t6-,7+,8-,9+,10-,12-,13+,14?,15-/m0/s1 C09502 cpd06398 MNXM61999 Mexicanin E Mexicanin E C14H16O3 232 ModelSEED 0 1 0 null 0 -30.36 3.99592 17:-4.94;13:-6.87 null null null C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@H]1C=CC2=O GQOWVFHMXITOCQ-QWRHMFJTSA-N 6914 InChI=1S/C14H16O3/c1-7-5-13-10(8(2)14(16)17-13)6-11-9(7)3-4-12(11)15/h3-4,7,9-11,13H,2,5-6H2,1H3/t7-,9+,10-,11-,13-/m1/s1 C09503 cpd06399 MNXM62000 Mexicanin I Mexicanin I C15H18O4 262 ModelSEED 0 1 0 null 0 -80.34 4.57262 10:19.24;9:14.22 19:-6.88;11:-5.11;9:-3.14 null null null C=C1C(=O)O[C@@H]2[C-]1[C@@H](O)[C@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C ZVLOPMNVFLSSAA-UEIZXJDVSA-N 6915 InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10+,12-,13-,15+/m1/s1 C09504 cpd06400 MNXM44819 Broussin Broussin C16H16O3 256 ModelSEED 0 1 0 null 0 -24.85 2.15455 11:9.53 18:-6.08;2:-6.75;11:-5.97 null null null COc1ccc(cc1)[C@@H]1CCc2c(O1)cc(cc2)O JTPMXGZHRQYFTB-HNNXBMFYSA-N 3185 InChI=1S/C16H16O3/c1-18-14-7-3-11(4-8-14)15-9-5-12-2-6-13(17)10-16(12)19-15/h2-4,6-8,10,15,17H,5,9H2,1H3/t15-/m0/s1 C09505 cpd06401 MNXM62098 Michelenolide Michelenolide C15H20O4 264 ModelSEED 0 1 0 null 0 10000000 10000000 4:-3.61;15:-6.9;18:-3 null null null O=C1O[C@H]2[C@H](C1=C)CC[C@@]1(C)O[C@@H]1CC[C@@]1([C@@H]2O1)C ZNURDDCKOFUOKI-NMAMFNKQSA-N 6921 InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(18-14)5-7-15(3)12(19-15)11(9)17-13(8)16/h9-12H,1,4-7H2,2-3H3/t9-,10+,11-,12+,14+,15+/m0/s1 C09506 cpd06402 MNXM62099 Micheliolide Micheliolide C15H20O3 248 ModelSEED 0 1 0 null 0 -26.29 3.59949 11:14.67 18:-6.87;11:-2.94 null null null CC1=C2CC[C@@]([C@@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)(C)O RDJAFOWISVMOJY-PWNZVWSESA-N 6922 InChI=1S/C15H20O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3/t11-,12-,13-,15+/m0/s1 C09507 cpd06403 MNXM62114 Microhelenin A Microhelenin A C15H18O4 262 ModelSEED 0 1 0 null 0 10000000 10000000 9:17.67 10:-7.77;11:-2.92;19:-6.81 null null null C=C1C(=O)O[C@H]2[C@@H]1C[C@]13CO[C@H]([C@H]3[C@@H](C2)C)CC1=O UAYKGHBWLFRCCG-CBPBZNKLSA-N 6926 InChI=1S/C15H18O4/c1-7-3-10-9(8(2)14(17)19-10)5-15-6-18-11(13(7)15)4-12(15)16/h7,9-11,13H,2-6H2,1H3/t7-,9-,10-,11-,13-,15+/m1/s1 C09508 cpd06404 MNXM62115 Microhelenin C Microhelenin C C20H26O5 346 ModelSEED 0 1 0 null 0 -130.72 4.13409 17:19.55 20:-6.67;21:-7.3;18:-5.1 null null null C/C=C(/C(=O)O[C@H]1[C@H]2[C@@H](C[C@H]([C@H]3[C@@]1(C)C(=O)C=C3)C)OC(=O)[C@H]2C)\C KUPPZVXLWANEJJ-YFVRYKHXSA-N 6927 InChI=1S/C20H26O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-14(16)9-11(3)13-7-8-15(21)20(13,17)5/h6-8,11-14,16-17H,9H2,1-5H3/b10-6+/t11-,12+,13+,14-,16-,17+,20+/m1/s1 C09509 cpd06405 MNXM62116 Microlenin Microlenin C29H34O7 494 ModelSEED 0 1 0 null 0 10000000 10000000 20:14.25;34:19.18 13:-7.17;36:-6.63;20:-3.13;17:-7.75;35:-5.1 null null null C=C1C(=O)O[C@H]2[C@@H]1C[C@@]13C(=O)C[C@H]([C@H]1[C@@H](C2)C)C[C@]13C(=O)O[C@H]2[C@@H]1[C@H](O)[C@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C DYQPBOQOSSSYTE-QDFFCYFNSA-N 6928 InChI=1S/C29H34O7/c1-12-7-19-23(24(32)27(4)17(12)5-6-20(27)30)29(26(34)36-19)10-15-9-21(31)28(29)11-16-14(3)25(33)35-18(16)8-13(2)22(15)28/h5-6,12-13,15-19,22-24,32H,3,7-11H2,1-2,4H3/t12-,13-,15-,16-,17+,18-,19-,22-,23-,24+,27+,28-,29-/m1/s1 C09510 cpd06406 MNXM62137 Mikanolide Mikanolide C15H14O6 290 ModelSEED 0 1 0 null 0 10000000 10000000 15:13.49 17:-7.41;4:-3.09;21:-6.72;6:-3.93 null null null O=C1O[C@H]2C=C1[C@H]1O[C@H]1[C@@H]1O[C@]1(C[C@H]1C2=C(C)C(=O)O1)C JRZGAAFGODYEEA-ATNXOXLHSA-N 6936 InChI=1S/C15H14O6/c1-5-9-7-3-6(14(17)18-7)10-11(20-10)12-15(2,21-12)4-8(9)19-13(5)16/h3,7-12H,1,4H2,2H3/t7-,8+,9+,10-,11-,12+,15+/m1/s1 C09511 cpd06407 MNXM62291 Molephantin Molephantin C19H22O6 346 ModelSEED 0 1 0 null 0 10000000 10000000 23:19.08;24:13.66 11:-7.22;25:-5.37;19:-6.63;24:-3.38 null null null CC1=CC(=O)C=C(C)[C@@H]([C@@H]2C(=C(C)C(=O)O2)[C@H](C1)OC(=O)C(=C)C)O LXINRHXYVUTAMQ-UKKSPWLWSA-N 6962 InChI=1S/C19H22O6/c1-9(2)18(22)24-14-7-10(3)6-13(20)8-11(4)16(21)17-15(14)12(5)19(23)25-17/h6,8,14-17,21H,1,5,7H2,2-4H3/b10-6+,11-8-/t14-,15+,16-,17-/m0/s1 C09512 cpd06408 MNXM62292 Molephantinin Molephantinin C20H24O6 360 ModelSEED 0 1 0 null 0 10000000 10000000 13:19.08;26:13.66 25:-5.37;21:-6.63;12:-7.23;26:-3.38 null null null C/C=C(/C(=O)O[C@H]1CC(=CC(=O)C=C([C@@H]([C@@H]2C1=C(C)C(=O)O2)O)C)C)\C VUURQISRHJCAJY-CXRMMEALSA-N 6963 InChI=1S/C20H24O6/c1-6-11(3)19(23)25-15-8-10(2)7-14(21)9-12(4)17(22)18-16(15)13(5)20(24)26-18/h6-7,9,15-18,22H,5,8H2,1-4H3/b10-7+,11-6+,12-9-/t15-,16+,17-,18-/m0/s1 C09513 cpd06409 MNXM62624 Multigilin Multigilin C20H24O6 360 ModelSEED 0 1 0 null 0 -134.33 4.68013 17:19;21:14.05 22:-7.18;21:-3.22;20:-6.59;18:-5.12 null null null C/C=C(\C(=O)O[C@H]1C2=C(C)C(=O)O[C@@H]2[C@@H]([C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C)O)/C UQFKZAAOUCMTRM-NMEMHIFPSA-N 7022 InChI=1S/C20H24O6/c1-6-9(2)18(23)26-17-14-11(4)19(24)25-16(14)15(22)10(3)12-7-8-13(21)20(12,17)5/h6-8,10,12,14-17,22H,4H2,1-3,5H3/b9-6-/t10-,12-,14+,15+,16-,17-,20-/m0/s1 C09514 cpd06410 MNXM62628 Multiradiatin Multiradiatin C20H22O6 358 ModelSEED 0 1 0 null 0 -127.77 4.68084 5:14.62;17:19.67 21:-8.25;22:-7.14;18:-5.15;20:-6.56 null null null CC(=CC(=O)O[C@H]1C2=C(C)C(=O)O[C@@H]2C(=O)[C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C)C AUJNARNSAAQNAK-WWHLYTOASA-N 7023 InChI=1S/C20H22O6/c1-9(2)8-14(22)25-18-15-11(4)19(24)26-17(15)16(23)10(3)12-6-7-13(21)20(12,18)5/h6-8,10,12,15,17-18H,4H2,1-3,5H3/t10-,12-,15+,17-,18-,20-/m0/s1 C09515 cpd06411 MNXM62629 Multistatin Multistatin C20H22O6 358 ModelSEED 0 1 0 null 0 -127.77 4.68084 5:14.62;17:19.67 22:-7.16;18:-5.15;20:-6.58;21:-8.26 null null null C/C=C(/C(=O)O[C@H]1C2=C(C)C(=O)O[C@@H]2C(=O)[C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C)\C YPIMMVOHCVOXKT-SHJUBZLESA-N 7024 InChI=1S/C20H22O6/c1-6-9(2)18(23)26-17-14-11(4)19(24)25-16(14)15(22)10(3)12-7-8-13(21)20(12,17)5/h6-8,10,12,14,16-17H,4H2,1-3,5H3/b9-6+/t10-,12-,14+,16-,17-,20-/m0/s1 C09516 cpd06412 MNXM64804 Niveusin C Niveusin C C20H26O7 378 ModelSEED 0 1 0 null 0 10000000 10000000 20:14.05;21:11.48 13:-7.17;14:-4.24;26:-6.57;21:-4.34;20:-3.25 null null null C/C=C(\C(=O)O[C@@H]1C[C@@]2(C)O[C@](C[C@@H]2O)(C(=C[C@H]2C1=C(C)C(=O)O2)C)O)/C WGVJNQGTZSPMCY-BZHZVRAUSA-N HMDB34474 7600 InChI=1S/C20H26O7/c1-6-10(2)17(22)26-14-8-19(5)15(21)9-20(24,27-19)11(3)7-13-16(14)12(4)18(23)25-13/h6-7,13-16,21,24H,4,8-9H2,1-3,5H3/b10-6-,11-7-/t13-,14-,15+,16+,19-,20-/m1/s1 C09517 cpd06413 MNXM64816 Nobilin Nobilin C20H26O5 346 ModelSEED 0 1 0 null 0 10000000 10000000 22:14.52 13:-7.17;19:-6.57;22:-3.01 null null null C/C=C(\C(=O)O[C@H]1CC(=CC[C@@H](C(=C[C@H]2C1=C(C)C(=O)O2)C)O)C)/C QFINJHBXXJQKPB-YVRWQVCISA-N 7603 InChI=1S/C20H26O5/c1-6-12(3)19(22)24-16-9-11(2)7-8-15(21)13(4)10-17-18(16)14(5)20(23)25-17/h6-7,10,15-18,21H,5,8-9H2,1-4H3/b11-7+,12-6-,13-10-/t15-,16-,17+,18+/m0/s1 C09518 cpd06414 MNXM65234 Oblongolide Oblongolide C14H20O2 220 ModelSEED 0 1 0 null 0 -39.91 4.08357 16:-7.12 null null null C[C@H]1CC[C@H]2[C@H](C1)C=C[C@H]1[C@]2(C)C(=O)OC1 ZSRQNNNSHRCNQE-HNRZYHPDSA-N 7715 InChI=1S/C14H20O2/c1-9-3-6-12-10(7-9)4-5-11-8-16-13(15)14(11,12)2/h4-5,9-12H,3,6-8H2,1-2H3/t9-,10-,11+,12-,14-/m0/s1 C09519 cpd06415 MNXM65578 Onopordopicrin Onopordopicrin C19H24O6 348 ModelSEED 0 1 0 null 0 10000000 10000000 18:15.34;25:14.72 22:-7.2;25:-2.81;12:-6.6;18:-2.76 null null null OCC1=C[C@@H]2OC(=O)C(=C2[C@H](CC(=CCC1)C)OC(=O)C(=C)CO)C NOZAJYKZMCFNFG-WULVTUHRSA-N 7776 InChI=1S/C19H24O6/c1-11-5-4-6-14(10-21)8-16-17(13(3)19(23)25-16)15(7-11)24-18(22)12(2)9-20/h5,8,15-17,20-21H,2-4,6-7,9-10H2,1H3/b11-5+,14-8-/t15-,16+,17+/m0/s1 C09520 cpd06416 MNXM65814 Orizabin Orizabin C19H26O7 366 ModelSEED 0 1 0 null 0 10000000 10000000 20:14.05;21:11.48 13:-6.67;14:-4.24;21:-4.34;20:-3.25;26:-7.3 null null null O=C(C(C)C)O[C@@H]1C[C@@]2(C)O[C@](C[C@@H]2O)(C(=C[C@H]2C1=C(C)C(=O)O2)C)O RHVYFOFKEZHFKR-GIKWLFIVSA-N 7783 InChI=1S/C19H26O7/c1-9(2)16(21)25-13-7-18(5)14(20)8-19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h6,9,12-15,20,23H,4,7-8H2,1-3,5H3/b10-6-/t12-,13-,14+,15+,18-,19-/m1/s1 C09521 cpd06417 MNXM65923 Ovatifolin Ovatifolin C17H22O5 306 ModelSEED 0 1 0 null 0 10000000 10000000 10:14.79 22:-7.25;12:-6.64;10:-2.89 null null null CC(=O)OCC1=CCCC(=C[C@H]2C(=C(C)C(=O)O2)[C@@H](C1)O)C XFJQSSRNKXJHCG-KZTFHYRBSA-N 7806 InChI=1S/C17H22O5/c1-10-5-4-6-13(9-21-12(3)18)8-14(19)16-11(2)17(20)22-15(16)7-10/h6-7,14-16,19H,2,4-5,8-9H2,1,3H3/b10-7+,13-6-/t14-,15-,16-/m1/s1 C09522 cpd06418 MNXM67673 Parthenin Parthenin C15H18O4 262 ModelSEED 0 1 0 null 0 -88.49 6.74243 11:17.74;10:13.56 10:-3.43;12:-6.1;19:-6.97 null null null O=C1O[C@@H]2[C@H](C1=C)CC[C@@H]([C@]1([C@@]2(C)C(=O)C=C1)O)C LLQCRTZROWMVOL-JISBIHODSA-N 7938 InChI=1S/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1 C09523 cpd06419 MNXM44831 Broussonin C Broussonin C C20H24O3 312 ModelSEED 0 1 0 null 0 -25.54 2.1864 7:9.75;20:9.06;23:11.17 7:-5.97;23:-5.97;20:-6.01 null null null CC(=CCc1cc(CCCc2cc(O)cc(c2)O)ccc1O)C CMOZGCJOTGLPKO-UHFFFAOYSA-N 3186 InChI=1S/C20H24O3/c1-14(2)6-8-17-12-15(7-11-19(17)22)4-3-5-16-9-10-18(21)13-20(16)23/h6-7,9-13,21-23H,3-5,8H2,1-2H3 C09524 cpd06420 MNXM68986 Paucin Paucin C23H32O10 468 ModelSEED 0 1 0 null 0 -285.28 4.9328 29:13.56;25:12.66;9:17.65;28:14.93 25:-3.74;22:-6.68;28:-3.51;20:-5.61;11:-3.72;29:-3.49 null null null CC(=O)OC[C@H]1O[C@@H](O[C@H]2CC(=O)[C@@]3([C@@H]2[C@H](C)C[C@@H]2[C@H](C3)C(=C)C(=O)O2)C)[C@@H]([C@H]([C@@H]1O)O)O GUDGKGBWXIZDPA-ZOWPBZTMSA-N 7943 InChI=1S/C23H32O10/c1-9-5-13-12(10(2)21(29)31-13)7-23(4)16(25)6-14(17(9)23)32-22-20(28)19(27)18(26)15(33-22)8-30-11(3)24/h9,12-15,17-20,22,26-28H,2,5-8H2,1,3-4H3/t9-,12-,13-,14+,15-,17-,18-,19+,20-,22-,23-/m1/s1 C09525 cpd06421 MNXM32974 1-Peroxyferolide 1-Peroxyferolide C17H22O7 338 ModelSEED 0 1 0 null 0 10000000 10000000 24:11.71 24:-4.24;23:-7.14;16:-6.6;4:-3.35;20:-7.77 null null null OO[C@@H]1CC[C@@]2(C)O[C@@H]2[C@@H]2C(=C(C)C(=O)O2)[C@@H](CC1=C)OC(=O)C IHYLMNWQQGXGJT-TYVJZBCKSA-N 666 InChI=1S/C17H22O7/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-14(13)15-17(4,23-15)6-5-11(8)24-20/h11-15,20H,1-2,5-7H2,3-4H3/t11-,12-,13-,14+,15-,17-/m1/s1 C09526 cpd06422 MNXM74848 Phantomolin Phantomolin C21H26O6 374 ModelSEED 0 1 0 null 0 10000000 10000000 19:-7.2;6:-6.63;16:-5.81;25:-3.88 null null null CCO[C@@]12C=C(C)C[C@@H](C3=C(C(=O)O[C@@H]3[C@@H](O1)C(=C2)C)C)OC(=O)C(=C)C YNGLXZUKGYZCFL-YUZMFRNZSA-N 8041 InChI=1S/C21H26O6/c1-7-24-21-9-12(4)8-15(25-19(22)11(2)3)16-14(6)20(23)26-18(16)17(27-21)13(5)10-21/h9-10,15-18H,2,6-8H2,1,3-5H3/b12-9-/t15-,16+,17-,18-,21-/m0/s1 C09527 cpd06423 MNXM76582 Picrotin Picrotin C15H18O7 310 ModelSEED 0 1 0 null 0 10000000 10000000 12:19.01;13:13.76;22:15 13:-3.33;22:-2.81;11:-7.98;19:-7.06;4:-3.67 null null null O=C1O[C@@H]2[C@H]([C@H]1[C@]1(O)C[C@@H]3[C@]4([C@@]1([C@@H]2OC4=O)C)O3)C(O)(C)C RYEFFICCPKWYML-QCGISDTRSA-N 8205 InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1 C09528 cpd06424 MNXM76583 Picrotoxinin Picrotoxinin C15H16O6 292 ModelSEED 0 1 0 null 0 10000000 10000000 13:13.78 13:-3.33;11:-7.98;19:-7.06;4:-3.67 null null null CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1([C@]3([C@@H]2OC(=O)[C@]23[C@@H](C1)O2)C)O PIMZUZSSNYHVCU-YKWPQBAZSA-N 8206 InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1 C09529 cpd06425 MNXM77093 Pleniradin Pleniradin C15H20O4 264 ModelSEED 0 1 0 null 0 -74.95 3.98226 10:14.46;13:15.14 10:-2.93;19:-6.87;13:-2.87 null null null O[C@H]1C[C@@]([C@H]2[C@H]1C(=C[C@@H]1[C@H](C2)C(=C)C(=O)O1)C)(C)O VNPALOJXXXSTCR-VZGVWICMSA-N 8267 InChI=1S/C15H20O4/c1-7-4-12-9(8(2)14(17)19-12)5-10-13(7)11(16)6-15(10,3)18/h4,9-13,16,18H,2,5-6H2,1,3H3/t9-,10-,11+,12-,13-,15-/m1/s1 C09530 cpd06426 MNXM77094 Plenolin Plenolin C15H20O4 264 ModelSEED 0 1 0 null 0 -116.57 4.04374 9:14.25;10:19.25 11:-5.11;19:-7.09;9:-3.13 null null null C[C@@H]1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C ICKWITMQEROMDG-ZIXXKTFOSA-N 8268 InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7-10,12-13,17H,6H2,1-3H3/t7-,8+,9+,10-,12-,13+,15+/m1/s1 C09531 cpd06427 MNXM77171 Polhovolide Polhovolide C23H32O8 436 ModelSEED 0 1 0 null 0 -261.27 3.70815 20:-7.34;31:-6.96;27:-7.81;3:-6.51 null null null CC(=O)O[C@]1(C)C(=O)O[C@@H]2[C@H]1[C@@H](OC(=O)C(C)C)C[C@]([C@H]1[C@H]2C(=CC1)C)(C)OC(=O)C YNZANXMCWKBMJS-JMFNMADFSA-N 8284 InChI=1S/C23H32O8/c1-11(2)20(26)28-16-10-22(6,30-13(4)24)15-9-8-12(3)17(15)19-18(16)23(7,21(27)29-19)31-14(5)25/h8,11,15-19H,9-10H2,1-7H3/t15-,16+,17-,18-,19+,22+,23+/m1/s1 C09532 cpd06428 MNXM78377 Provincialin Provincialin C27H34O10 518 ModelSEED 0 1 0 null 0 10000000 10000000 36:14.87;37:15.7 35:-6.77;14:-6.34;36:-2.82;18:-7.56;25:-7.13;37:-2.53 null null null OC/C=C(/C(=O)O[C@@H]1CC(=CC[C@@H](C(=C[C@H]2C1=C(C)C(=O)O2)C)OC(=O)C)C)\COC(=O)/C(=C/C)/CO RQCXPCGOVWKZCE-UUFJRKJUSA-N 8599 InChI=1S/C27H34O10/c1-6-19(13-29)26(32)34-14-20(9-10-28)27(33)37-22-11-15(2)7-8-21(35-18(5)30)16(3)12-23-24(22)17(4)25(31)36-23/h6-7,9,12,21-24,28-29H,4,8,10-11,13-14H2,1-3,5H3/b15-7+,16-12-,19-6+,20-9+/t21-,22+,23+,24+/m0/s1 C09533 cpd06429 MNXM79610 Pseudoivalin Pseudoivalin C15H20O3 248 ModelSEED 0 1 0 null 0 -26.29 3.59949 10:19.59 18:-6.87;10:-0.79 null null null O=C1O[C@H]2[C@@H](C1=C)C[C@@H]1C(=C(C2)C)CC[C@@]1(C)O CLYBLORMANTURF-RGCMKSIDSA-N 8606 InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3/t11-,12-,13-,15-/m1/s1 C09534 cpd06430 MNXM79793 Pycnolide Pycnolide C20H28O6 364 ModelSEED 0 1 0 null 0 -102.91 2.85692 21:15.07;25:16.35 14:-7.17;25:-2.22;18:-6.57;21:-2.76 null null null OC/C=C(/C[C@H](C1=C(C)C(=O)O[C@H]1/C=C(/CO)\C)OC(=O)/C(=C\C)/C)\C GHEIESSKOYFMTB-XSBMVCGPSA-N 8652 InChI=1S/C20H28O6/c1-6-14(4)19(23)25-16(9-12(2)7-8-21)18-15(5)20(24)26-17(18)10-13(3)11-22/h6-7,10,16-18,21-22H,5,8-9,11H2,1-4H3/b12-7+,13-10+,14-6-/t16-,17-,18-/m1/s1 C09535 cpd06431 MNXM79854 Pyrethrosin Pyrethrosin C17H22O5 306 ModelSEED 0 1 0 null 0 10000000 10000000 22:-7.25;19:-6.64;3:-3.26 null null null CC(=O)O[C@@H]1C=C(C)CC[C@@H]2[C@](C[C@H]3C1=C(C)C(=O)O3)(C)O2 JJMLQAVFDJXJAL-AWZCNKNJSA-N 8661 InChI=1S/C17H22O5/c1-9-5-6-14-17(4,22-14)8-13-15(10(2)16(19)21-13)12(7-9)20-11(3)18/h7,12-15H,2,5-6,8H2,1,3-4H3/b9-7+/t12-,13+,14-,15+,17-/m1/s1 C09536 cpd06432 MNXM80074 Quadrone Quadrone C15H20O3 248 ModelSEED 0 1 0 null 0 10000000 10000000 3:18.37 14:-7.62;16:-6.93 null null null O=C1OC[C@H]2[C@]34[C@@H]1CC[C@H]([C@@H]4CC2=O)C(C3)(C)C BBIDMUQZCCGABN-UXSWQMMLSA-N 8690 InChI=1S/C15H20O3/c1-14(2)7-15-9-4-3-8(14)10(15)5-12(16)11(15)6-18-13(9)17/h8-11H,3-7H2,1-2H3/t8-,9+,10-,11+,15-/m0/s1 C09537 cpd06433 MNXM30078 Artemisinin Artemisinin C15H22O5 282 ModelSEED 0 1 0 null 0 10000000 10000000 19:-7.5;6:-5;5:-9.02 null null null O=C1O[C@@H]2O[C@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 BLUAFEHZUWYNDE-NNWCWBAJSA-N 223316;8718 InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1 CPD-7561 cpd06434 MNXM80555 Radiatin Radiatin C19H24O6 348 ModelSEED 0 1 0 null 0 -172.84 4.15981 17:18.98;21:14.05 20:-6.67;21:-3.21;22:-7.3;18:-5.12 null null null O=C1O[C@H]2[C@@H]([C@@H]1C)[C@H](OC(=O)C(=C)C)[C@]1([C@H]([C@@H]([C@H]2O)C)C=CC1=O)C UAGDSHSRQZJWSQ-HYJBFAGTSA-N 8770 InChI=1S/C19H24O6/c1-8(2)17(22)25-16-13-10(4)18(23)24-15(13)14(21)9(3)11-6-7-12(20)19(11,16)5/h6-7,9-11,13-16,21H,1H2,2-5H3/t9-,10-,11-,13+,14+,15-,16-,19-/m0/s1 C09539 cpd06435 MNXM80943 Ridentin Ridentin C15H20O4 264 ModelSEED 0 1 0 null 0 10000000 10000000 18:14.19;19:14.86 18:-3.02;19:-3.02;11:-6.87 null null null O[C@H]1C[C@@H](O)C(=C)CC[C@@H]2[C@@H](C=C1C)OC(=O)C2=C KQCHEWVHXSAJIA-RNFGUGDUSA-N 8856 InChI=1S/C15H20O4/c1-8-4-5-11-10(3)15(18)19-14(11)6-9(2)13(17)7-12(8)16/h6,11-14,16-17H,1,3-5,7H2,2H3/b9-6+/t11-,12+,13-,14+/m0/s1 C09540 cpd06436 MNXM9508 Isoboldine Isoboldine C19H21NO4 327 ModelSEED 0 1 0 null 0 10000000 10000000 23:9.51;14:10.21 8:6.86;21:-6.62;14:-5.17;19:-7.23;23:-5.12 null null null COc1cc2c(cc1O)C[C@H]1c3c2c(O)c(OC)cc3CCN1C LINHZVMHXABQLB-ZDUSSCGKSA-N 5986 InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1 C09541 cpd06437 MNXM81434 Salonitenolide Salonitenolide C15H20O4 264 ModelSEED 0 1 0 null 0 10000000 10000000 19:15.27;10:14.62 12:-6.88;19:-2.76;10:-2.89 null null null OCC1=C[C@@H]2OC(=O)C(=C2[C@H](CC(=CCC1)C)O)C BLDTUWFMPJJRPR-PNQYDXICSA-N 9013 InChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-13-14(12(17)6-9)10(2)15(18)19-13/h4,7,12-14,16-17H,2-3,5-6,8H2,1H3/b9-4+,11-7-/t12-,13+,14+/m0/s1 C09542 cpd06438 MNXM57867 Isochondrodendrine Isochondrodendrine C36H40N2O6 596 ModelSEED 2 1 0 null 0 10000000 10000000 38:9.55;13:8.98 41:-6.99;38:-5.43;13:-5.43;24:7.52;16:-6.39;5:8.09 null null null COc1cc2CC[NH+]([C@H]3c2c(c1O)Oc1ccc(cc1)C[C@@H]1[NH+](C)CCc2c1c(Oc1ccc(C3)cc1)c(O)c(c2)OC)C XIOGHHPVBVXQIV-VSGBNLITSA-P 5996 InChI=1S/C36H38N2O6/c1-37-15-13-23-19-29(41-3)33(39)35-31(23)27(37)17-21-5-9-26(10-6-21)44-36-32-24(20-30(42-4)34(36)40)14-16-38(2)28(32)18-22-7-11-25(43-35)12-8-22/h5-12,19-20,27-28,39-40H,13-18H2,1-4H3/p+2/t27-,28-/m1/s1 C09543 cpd06439 MNXM81490 Santamarin Santamarin C15H20O3 248 ModelSEED 0 1 0 null 0 -43.93 4.56863 16:14.62 18:-6.87;16:-2.96 null null null CC1=CC[C@H]([C@]2([C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC2)C)O PLSSEPIRACGCBO-PFFFPCNUSA-N 9023;244416 InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,10-13,16H,2,5-7H2,1,3H3/t10-,11+,12+,13-,15-/m0/s1 C09544 cpd06440 MNXM44171 beta-Santonin beta-Santonin C15H18O3 246 ModelSEED 0 1 0 null 0 -57.32 3.76951 16:-7.4;18:-6.07 null null null C[C@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C2=C(C)C(=O)C=C1)C XJHDMGJURBVLLE-OMSPQPPYSA-N 28356;10442;22854 InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10+,13+,15+/m1/s1 C09545 cpd06441 MNXM57877 Isococculidine Isococculidine C18H23NO2 285 ModelSEED 0 1 0 null 0 10000000 10000000 17:-3.05;19:-6.31;3:7.71 null null null CO[C@H]1C=C[C@@H]2[C@]3(C1)[NH+](CC2)CCc1c3cc(OC)cc1 FWXCNFQLKQCXQP-ZVZYQTTQSA-O 5999 InChI=1S/C18H23NO2/c1-20-15-5-3-13-7-9-19-10-8-14-4-6-16(21-2)12-18(14,19)17(13)11-15/h3-6,11,14,16H,7-10,12H2,1-2H3/p+1/t14-,16-,18-/m0/s1 C09546 cpd06442 MNXM48261 Saupirin Saupirin C19H22O6 346 ModelSEED 0 1 0 null 0 -64.86 7.35991 22:15.1;18:14.4 23:-7.2;22:-2.81;16:-6.6;18:-3 null null null OCC(=C)C(=O)O[CH]1CC(=C)[CH]2[CH]([CH]3C1=C(C)C(=O)O3)C(=C)[CH](C2)O KHSCYOFDKADJDJ-NQLMQOPMSA-N HMDB36423 4038;9042 InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1 C09385;C09547 cpd06443 MNXM81655 Scorpioidin Scorpioidin C16H20O4 276 ModelSEED 0 1 0 null 0 10000000 10000000 11:-7.16;19:-6.55 null null null COC(=O)C1=CC[C@H]2[C@H](CC(=CCC1)C)OC(=O)C2=C OXZSJXCNOUZXAQ-SOVPUBKQSA-N 9060 InChI=1S/C16H20O4/c1-10-5-4-6-12(16(18)19-3)7-8-13-11(2)15(17)20-14(13)9-10/h5,7,13-14H,2,4,6,8-9H2,1,3H3/b10-5+,12-7-/t13-,14+/m1/s1 C09548 cpd06444 MNXM724848 Isocorydine Isocorydine C20H23NO4 341 ModelSEED 0 1 0 null 0 10000000 10000000 17:9.5 10:-7.98;23:-6.48;18:-7.05;12:7.16;17:-5.23 null null null COc1ccc2c(c1[O-])c1c(OC)c(OC)cc3c1[C@H](C2)[NH+](C)CC3 QELDJEKNFOQJOY-ZDUSSCGKSA-O HMDB30184 6000 InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/p+1/t13-/m0/s1 C09549 cpd06445 MNXM58365 Isothebaine Isothebaine C19H21NO3 311 ModelSEED 0 1 0 null 0 10000000 10000000 14:9.73 19:-6.54;20:-7.19;8:7.02;14:-5.19 null null null COc1cc2CC[NH+]([C@@H]3c2c(c1[O-])c1c(OC)cccc1C3)C RQCOQZNIQLKGTN-ZDUSSCGKSA-O 6066 InChI=1S/C19H21NO3/c1-20-8-7-12-10-15(23-3)19(21)18-16(12)13(20)9-11-5-4-6-14(22-2)17(11)18/h4-6,10,13,21H,7-9H2,1-3H3/p+1/t13-/m0/s1 C09550 cpd06446 MNXM82568 Spicatin Spicatin C27H32O10 516 ModelSEED 0 1 0 null 0 -237.93 5.59416 35:14.96 33:-6.77;24:-6.33;22:-7.12;5:-3.17;35:-2.82;31:-7.55 null null null C/C=C(/C(=O)O[C@@H]1C[C@]2(CO2)[C@H]2[C@@H]([C@@H]3[C-]1C(=C)C(=O)O3)C(=C[C@H]2OC(=O)C)C)\COC(=O)/C(=C/C)/CO KECRQSRAHLUNQU-ILTWLPKVSA-N 9227 InChI=1S/C27H32O10/c1-6-16(10-28)25(31)33-11-17(7-2)26(32)36-19-9-27(12-34-27)22-18(35-15(5)29)8-13(3)20(22)23-21(19)14(4)24(30)37-23/h6-8,18-23,28H,4,9-12H2,1-3,5H3/b16-6+,17-7+/t18-,19-,20+,21-,22-,23-,27+/m1/s1 C09551 cpd06447 MNXM82817 Stramonin B Stramonin B C15H18O4 262 ModelSEED 0 1 0 null 0 -100.83 6.86886 17:19.55 9:-7.94;5:-3.53;18:-5.13 null null null C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)[C@@]12CO1 AYSAVJUPCHRCGO-ODHINMQUSA-N 9276 InChI=1S/C15H18O4/c1-8-3-4-10-12(19-13(17)15(10)7-18-15)14(2)9(8)5-6-11(14)16/h5-6,8-10,12H,3-4,7H2,1-2H3/t8-,9-,10+,12+,14-,15-/m0/s1 C09552 cpd06448 MNXM58530 Jatrorrhizine Jatrorrhizine C20H20NO4 338 ModelSEED 1 1 0 null 0 -5.65 3.53771 19:9.23 22:-7.71;19:-5.14;23:-6.8;16:-6.23 null null null COc1cc2c(cc1[O-])CC[n+]1c2cc2ccc(c(c2c1)OC)OC MXTLAHSTUOXGQF-UHFFFAOYSA-O 6087 InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1 C09553 CPD-19603 cpd06449 MNXM83264 Tagitinin F Tagitinin F C19H24O6 348 ModelSEED 0 1 0 null 0 10000000 10000000 24:11.11 17:-6.67;20:-4.4;6:-7.3;24:-4.5 null null null O=C(C(C)C)O[C@@H]1C[C@]2(C)C=C[C@@](O2)(C(=C[C@H]2C1=C(C)C(=O)O2)C)O XJUPOHKZSDZNBE-QDHYIOMWSA-N 9390 InChI=1S/C19H24O6/c1-10(2)16(20)24-14-9-18(5)6-7-19(22,25-18)11(3)8-13-15(14)12(4)17(21)23-13/h6-8,10,13-15,22H,4,9H2,1-3,5H3/b11-8-/t13-,14-,15+,18+,19-/m1/s1 C09554 cpd06450 MNXM30318 (-)-Laudanidine (-)-Laudanidine C20H25NO4 343 ModelSEED 0 1 0 null 0 -17.84 2.60967 23:10.02 24:-6.14;17:-7.6;6:8.27;23:-5.1;14:-6.73 null null null COc1ccc(cc1O)C[C@H]1[NH+](C)CCc2c1cc(OC)c(c2)OC MPYHGNAJOKCMAQ-MRXNPFEDSA-O 76001;76105 InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3/p+1/t16-/m1/s1 C09555 CPD-15937 cpd06451 MNXM83314 Tamaulipin A Tamaulipin A C15H20O3 248 ModelSEED 0 1 0 null 0 10000000 10000000 18:18.23 11:-6.87;18:-1.39 null null null CC1=C[C@@H]2OC(=O)C(=C)[C@H]2CCC(=C[C@H](C1)O)C GDAPCCXIJOBGFV-LHJHVDGASA-N 9394 InChI=1S/C15H20O3/c1-9-4-5-13-11(3)15(17)18-14(13)8-10(2)7-12(16)6-9/h6,8,12-14,16H,3-5,7H2,1-2H3/b9-6+,10-8+/t12-,13-,14+/m1/s1 C09556 cpd06452 MNXM83592 Tenulin Tenulin C17H22O5 306 ModelSEED 0 1 0 null 0 10000000 10000000 20:19.66;16:11.78 21:-5.18;17:-7.24;6:-3.96;16:-4.21 null null null C[C@@H]1C[C@@H]2OC(=O)[C@@]3([C@H]2[C@H]([C@]2([C@H]1C=CC2=O)C)OC3(C)O)C CNIULSUYTFOEHN-MEBIVNBJSA-N 9441 InChI=1S/C17H22O5/c1-8-7-10-12-13(15(2)9(8)5-6-11(15)18)22-17(4,20)16(12,3)14(19)21-10/h5-6,8-10,12-13,20H,7H2,1-4H3/t8-,9+,10+,12-,13-,15+,16+,17?/m1/s1 C09557 cpd06453 MNXM59800 Laudanosine Laudanosine C21H27NO4 357 ModelSEED 0 1 0 null 0 -3.19 2.84019 6:8.28;24:-6.02;14:-6.58;23:-7.85;17:-7.3 null null null COc1cc(ccc1OC)C[C@@H]1[NH+](C)CCc2c1cc(OC)c(c2)OC KGPAYJZAMGEDIQ-KRWDZBQOSA-O 6389 InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/p+1/t17-/m0/s1 C09558 CPD-15741 cpd06454 MNXM83977 Tetraneurin A Tetraneurin A C17H22O6 322 ModelSEED 0 1 0 null 0 -171.18 6.77216 11:17.65;8:13.91 8:-3.27;23:-7.12;12:-7.74;20:-6.58 null null null CC(=O)OC[C@H]1CC[C@@H]2[C@H]([C@]3([C@@]1(O)CCC3=O)C)OC(=O)C2=C DKYQYDPTWYXAFT-BEANVFONSA-N 9498 InChI=1S/C17H22O6/c1-9-12-5-4-11(8-22-10(2)18)17(21)7-6-13(19)16(17,3)14(12)23-15(9)20/h11-12,14,21H,1,4-8H2,2-3H3/t11-,12+,14-,16+,17-/m1/s1 C09559 cpd06455 MNXM83978 Tetraneurin E Tetraneurin E C17H24O6 324 ModelSEED 0 1 0 null 0 -177.74 6.77971 23:15.48;14:13.97 14:-3.24;4:-7.24;22:-6.63;23:-2.62 null null null OC[C@H]1CC[C@@H]2[C@H]([C@]3([C@@]1(O)CC[C@@H]3OC(=O)C)C)OC(=O)C2=C CLPRBVIHHFLWQY-SGXNCSQFSA-N 9499 InChI=1S/C17H24O6/c1-9-12-5-4-11(8-18)17(21)7-6-13(22-10(2)19)16(17,3)14(12)23-15(9)20/h11-14,18,21H,1,4-8H2,2-3H3/t11-,12+,13+,14-,16+,17-/m1/s1 C09560 cpd06456 MNXM86862 Thapsigargin Thapsigargin C34H50O12 650 ModelSEED 0 1 0 null 0 -382.74 4.33325 24:12.91;27:11.56 28:-7.41;30:-6.77;35:-7.09;24:-4.08;33:-6.35;27:-4.23 null null null CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)/C(=C\C)/C)C(=C2[C@H]1[C@@](C)(OC(=O)C)C[C@@H]([C@]1([C@H]2OC(=O)[C@@]1(C)O)O)OC(=O)CCC)C IXFPJGBNCFXKPI-FSIHEZPISA-N 93212;9516;363811;45970 InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1 C09561 cpd06457 MNXM87451 Tomentosin Tomentosin C15H20O3 248 ModelSEED 0 1 0 null 0 -29.48 2.89821 17:19.6 18:-7.42;11:-6.72 null null null CC(=O)CCC1=CC[C@H]2[C@@H](C[C@@H]1C)OC(=O)C2=C AVFIYMSJDDGDBQ-CUOATXAZSA-N 9631 InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3/t9-,13+,14+/m0/s1 C09562 cpd06458 MNXM88016 Trilobolide Trilobolide C27H38O10 522 ModelSEED 0 1 0 null 0 -315.36 4.12529 19:12.91;27:11.56 4:-6.46;19:-4.08;34:-6.91;27:-4.23;10:-7.78;28:-7.3 null null null CC[C@@H](C(=O)O[C@H]1C[C@](C)(OC(=O)C)[C@@H]2C(=C([C@@H](C2)OC(=O)/C(=C\C)/C)C)[C@H]2[C@@]1(O)[C@](C)(O)C(=O)O2)C FIAZIVNRHQWTPY-QAAPNFDWSA-N 9724 InChI=1S/C27H38O10/c1-9-13(3)22(29)34-18-11-17-20(15(18)5)21-27(33,26(8,32)24(31)36-21)19(35-23(30)14(4)10-2)12-25(17,7)37-16(6)28/h9,14,17-19,21,32-33H,10-12H2,1-8H3/b13-9-/t14-,17-,18+,19-,21-,25-,26+,27+/m0/s1 C09563 cpd06459 MNXM88279 Tulipinolide Tulipinolide C17H22O4 290 ModelSEED 0 1 0 null 0 10000000 10000000 3:-7.25;16:-6.64 null null null CC(=O)O[C@H]1CC(=CCCC(=C[C@H]2C1=C(C)C(=O)O2)C)C UPNVKIZABMRHNR-DUUXJKDPSA-N 9776 InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,14-16H,3,5,7-8H2,1-2,4H3/b10-6+,11-9+/t14-,15+,16+/m0/s1 C09564 cpd06460 MNXM59811 Laurifine Laurifine C19H24NO3 314 ModelSEED 1 1 0 null 0 10000000 10000000 18:-6.05;15:-6.63;19:-7.63;20:10.42 null null null COc1ccc2c(c1)c1cc(OC)c(cc1CC[NH2+]CC2)OC QTERLNHMRBRQSX-UHFFFAOYSA-O 6391 InChI=1S/C19H23NO3/c1-21-15-5-4-13-6-8-20-9-7-14-10-18(22-2)19(23-3)12-17(14)16(13)11-15/h4-5,10-12,20H,6-9H2,1-3H3/p+1 C09565 cpd06461 MNXM52274 epi-Tulipinolide epi-Tulipinolide C17H22O4 290 ModelSEED 0 1 0 null 0 10000000 10000000 4:-7.25;16:-6.64 null null null CC(=O)O[C@@H]1CC(=CCCC(=C[C@H]2C1=C(C)C(=O)O2)C)C UPNVKIZABMRHNR-PWCAFIOLSA-N InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,14-16H,3,5,7-8H2,1-2,4H3/b10-6+,11-9+/t14-,15-,16-/m1/s1 C09566 cpd06462 MNXM106236 Liriodenine Liriodenine C17H9NO3 275 ModelSEED 0 1 0 null 0 10000000 10000000 10:-8.07;12:3.72 null null null O=C1c2ccccc2c2c3c1nccc3cc1c2OCO1 MUMCCPUVOAUBAN-UHFFFAOYSA-N 70649;6502 InChI=1S/C17H9NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-7H,8H2 C09567 cpd06463 MNXM52275 epi-Tulipinolide diepoxide epi-Tulipinolide diepoxide C17H22O6 322 ModelSEED 0 1 0 null 0 10000000 10000000 19:-6.65;8:-3.61;4:-7.26;22:-3 null null null CC(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2CC[C@@]2([C@@H]([C@@H]3C1=C(C)C(=O)O3)O2)C WVJZWGBZQIZLSZ-KLGRDHRDSA-N 10553 InChI=1S/C17H22O6/c1-8-12-10(20-9(2)18)7-17(4)11(22-17)5-6-16(3)14(23-16)13(12)21-15(8)19/h10-14H,1,5-7H2,2-4H3/t10-,11-,12-,13+,14-,16-,17-/m1/s1 C09568 cpd06464 MNXM60330 Longifolonine Longifolonine C17H15NO4 297 ModelSEED 0 1 0 null 0 -54.96 2.37784 14:9.4;22:7.7 22:-6.94;6:3.08;17:-7.01;14:-5.5 null null null COc1cc2CCN=C(c2cc1O)C(=O)c1ccc(cc1)O XUPKMHYGWVWELF-UHFFFAOYSA-N 6531 InChI=1S/C17H15NO4/c1-22-15-8-11-6-7-18-16(13(11)9-14(15)20)17(21)10-2-4-12(19)5-3-10/h2-5,8-9,19-20H,6-7H2,1H3 C09569 cpd06465 MNXM88331 Tutin Tutin C15H18O6 294 ModelSEED 0 1 0 null 0 10000000 10000000 11:19.26;12:12.98;14:13.88 5:-3.02;12:-3.64;19:-7.13;14:-3.36;10:-3.85 null null null O=C1O[C@@H]2[C@H]([C@H]1[C@]1(O)[C@H]3O[C@H]3[C@@]3([C@@]1([C@@H]2O)C)CO3)C(=C)C CCAZWUJBLXKBAY-ULZPOIKGSA-N 9783 InChI=1S/C15H18O6/c1-5(2)6-7-12(17)20-8(6)9(16)13(3)14(4-19-14)10-11(21-10)15(7,13)18/h6-11,16,18H,1,4H2,2-3H3/t6-,7+,8+,9+,10+,11-,13-,14+,15-/m0/s1 C09570 cpd06466 MNXM60341 Lophocerine Lophocerine C15H23NO2 249 ModelSEED 0 1 0 null 0 -2 1.73818 14:10.13 14:-5.08;15:-6.66;7:8.39 null null null COc1cc2CC[NH+]([CH](c2cc1O)CC(C)C)C GEHUGSUAESFIIV-UHFFFAOYSA-O 6535 InChI=1S/C15H23NO2/c1-10(2)7-13-12-9-14(17)15(18-4)8-11(12)5-6-16(13)3/h8-10,13,17H,5-7H2,1-4H3/p+1 C09571 cpd06467 MNXM88612 Ursiniolide A Ursiniolide A C22H28O7 404 ModelSEED 0 1 0 null 0 10000000 10000000 5:-3.62;3:-7.98;20:-6.62;29:-7.19 null null null CC(=O)O[C@H]1CC=C(C)C[C@H](C2=C(C(=O)O[C@@H]2C=C1C)C)OC(=O)[C@]1(C)O[C@@H]1C XBYFQUZGOAYUQG-RNDOSCADSA-N 9906 InChI=1S/C22H28O7/c1-11-7-8-16(26-15(5)23)12(2)10-18-19(13(3)20(24)27-18)17(9-11)28-21(25)22(6)14(4)29-22/h7,10,14,16-19H,3,8-9H2,1-2,4-6H3/b11-7+,12-10+/t14-,16+,17-,18+,19-,22-/m1/s1 C09572 cpd06468 MNXM60342 Lophophorine Lophophorine C13H17NO3 235 ModelSEED 0 1 0 null 0 -31.91 3.24308 16:-6.67;9:8.41;6:-7.82 null null null COc1cc2CC[NH+]([C@H](c2c2c1OCO2)C)C PNFBXEKHLUDPIM-QMMMGPOBSA-O 6536 InChI=1S/C13H17NO3/c1-8-11-9(4-5-14(8)2)6-10(15-3)12-13(11)17-7-16-12/h6,8H,4-5,7H2,1-3H3/p+1/t8-/m0/s1 C09573 cpd06469 MNXM88799 Vermeerin Vermeerin C15H20O4 264 ModelSEED 0 1 0 null 0 -90.41 4.78799 19:-7.26;14:-6.64 null null null O=C1OC[C@@]2([C@@H](C1)[C@H](C)C[C@H]1[C@H](C2)C(=C)C(=O)O1)C GKYRUDQNQRLJRF-UXVFLIALSA-N 9956 InChI=1S/C15H20O4/c1-8-4-12-10(9(2)14(17)19-12)6-15(3)7-18-13(16)5-11(8)15/h8,10-12H,2,4-7H2,1,3H3/t8-,10-,11+,12+,15-/m1/s1 C09574 cpd06470 MNXM30127 (+)-Luguine (+)-Luguine C19H13NO5 335 ModelSEED 0 1 0 null 0 -55.56 6.42154 13:14.49 22:-9.41;13:-3.02;4:5.13;24:-8.03;19:-7.16 null null null O[C@@H]1Cc2cc3OCOc3cc2c2c1c1ccc3c(c1cn2)OCO3 PKAFVNJHLLUZFP-CYBMUJFWSA-N 29 InChI=1S/C19H13NO5/c21-13-3-9-4-15-16(24-7-23-15)5-11(9)18-17(13)10-1-2-14-19(25-8-22-14)12(10)6-20-18/h1-2,4-6,13,21H,3,7-8H2/t13-/m1/s1 C09575 cpd06471 MNXM88802 Vernodalin Vernodalin C19H20O7 360 ModelSEED 0 1 0 null 0 -126.54 6.18227 26:14.97 23:-7.36;26:-2.81;17:-6.41;20:-6.89 null null null OCC(=C)C(=O)O[C@H]1C[C@]2(C=C)COC(=O)C(=C)[C@@H]2[C@@H]2[C-]1C(=C)C(=O)O2 ZSXNBLOPYIJLQV-WSVVRNJXSA-N 9959 InChI=1S/C19H20O7/c1-5-19-6-12(25-16(21)9(2)7-20)13-10(3)18(23)26-15(13)14(19)11(4)17(22)24-8-19/h5,12-15,20H,1-4,6-8H2/t12-,13+,14+,15-,19+/m0/s1 C09576 cpd06472 MNXM88803 Vernodalol Vernodalol C20H24O8 392 ModelSEED 0 1 0 null 0 -187.91 4.38195 7:15.09;19:14.37 23:-6.88;5:-7.36;19:-3.02;7:-2.81;27:-6.4 null null null COC(=O)C(=C)[C@@H]1[C@@H](OC(=O)C(=C)CO)C[C@]2([C@@H]([C@H]1O)C(=C)C(=O)OC2)C=C FZALQGCQQJLGKE-BBNZOYGDSA-N 9960 InChI=1S/C20H24O8/c1-6-20-7-13(28-17(23)10(2)8-21)14(11(3)18(24)26-5)16(22)15(20)12(4)19(25)27-9-20/h6,13-16,21-22H,1-4,7-9H2,5H3/t13-,14+,15+,16-,20+/m0/s1 C09577 cpd06473 MNXM88804 Vernoflexin Vernoflexin C20H24O4 328 ModelSEED 0 1 0 null 0 13.49 7.32713 4:-6.54;24:-7.14 null null null CC(=CC(=O)O[C@H]1C[C@@H]2[C@H](C1=C)[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C)C CEKDWOBPPFOCDL-QAGGRKNESA-N 9961 InChI=1S/C20H24O4/c1-10(2)8-17(21)23-16-9-15-11(3)6-7-14-12(4)20(22)24-19(14)18(15)13(16)5/h8,14-16,18-19H,3-7,9H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 C09578 cpd06474 MNXM88805 Vernoflexuoside Vernoflexuoside C21H28O8 408 ModelSEED 0 1 0 null 0 -130.84 7.47993 29:15.2;24:12.65;27:14.6;28:13.54 24:-3.74;27:-3.51;16:-3.78;28:-3.49;20:-5.68;29:-2.9 null null null OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@H](C2=C)[C@H]2OC(=O)C(=C)[C@@H]2CCC3=C)[C@@H]([C@H]([C@@H]1O)O)O OIOLZODVFMMERF-GHSWTDDMSA-N 9962 InChI=1S/C21H28O8/c1-8-4-5-11-9(2)20(26)29-19(11)15-10(3)13(6-12(8)15)27-21-18(25)17(24)16(23)14(7-22)28-21/h11-19,21-25H,1-7H2/t11-,12-,13-,14+,15-,16+,17-,18+,19-,21+/m0/s1 C09579 cpd06475 MNXM60885 Macoline Macoline C37H42N2O6 610 ModelSEED 2 1 0 null 0 10000000 10000000 45:8.66;13:9.21 34:8.02;36:-8.98;25:-6.97;13:-5.46;20:-6.37;45:-6.3 null null null COc1cc2CC[NH+]([C@@H]3c2cc1Oc1c([O-])c(OC)cc2c1[C@@H](Cc1ccc(Oc4cc(C3)ccc4O)cc1)[N+](CC2)(C)C)C MRNNKFDOEWDVRD-URLMMPGGSA-P 6625 InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)17-29-35-25(13-15-39(29,2)3)20-34(43-5)36(41)37(35)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+2/t28-,29+/m0/s1 C09580 cpd06476 MNXM8854 Magnoflorine Magnoflorine C20H24NO4 342 ModelSEED 1 1 0 null 0 10000000 10000000 14:9.96;20:9.11 14:-5.22;21:-6.9;23:-6.3;20:-5.23 null null null COc1ccc2c(c1[O-])c1c(O)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3 YLRXAIKMLINXQY-ZDUSSCGKSA-O 6641 InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1 C09581 CPD-9936 cpd06477 MNXM88807 Vernolepin Vernolepin C15H16O5 276 ModelSEED 0 1 0 null 0 -73.88 6.07536 18:14.81 20:-7.17;18:-2.88;17:-6.56 null null null C=C[C@]12COC(=O)C(=C)[C@@H]2[C@@H]2[C@@H]([C@H](C1)O)C(=C)C(=O)O2 IFYQXAXVZGMFNW-MVIRXUPPSA-N 9963 InChI=1S/C15H16O5/c1-4-15-5-9(16)10-7(2)14(18)20-12(10)11(15)8(3)13(17)19-6-15/h4,9-12,16H,1-3,5-6H2/t9-,10+,11+,12-,15+/m0/s1 C09582 cpd06478 MNXM88809 Vernolide Vernolide C19H22O7 362 ModelSEED 0 1 0 null 0 10000000 10000000 15:11.41 26:-7.17;9:-3.34;15:-4.37;5:-6.56;14:-4.3 null null null CC(=C)C(=O)O[C@H]1C[C@]23O[C@@H]3CCC(=C[C@H]3C1=C(C)C(=O)O3)CO[C@H]2O ZGXVZQZFVYSUDU-ULYHCOEVSA-N 9965 InChI=1S/C19H22O7/c1-9(2)16(20)25-13-7-19-14(26-19)5-4-11(8-23-18(19)22)6-12-15(13)10(3)17(21)24-12/h6,12-15,18,22H,1,3-5,7-8H2,2H3/b11-6-/t12-,13+,14-,15+,18-,19-/m1/s1 C09583 cpd06479 MNXM88810 Vernomenin Vernomenin C15H16O5 276 ModelSEED 0 1 0 null 0 -73.88 6.07536 12:14.5 20:-7.17;12:-3.02;17:-6.56 null null null C=C[C@]12COC(=O)C(=C)[C@@H]2[C@H]([C@H]2[C@H](C1)OC(=O)C2=C)O OLUMHNYQQSDTDB-MVIRXUPPSA-N 9966 InChI=1S/C15H16O5/c1-4-15-5-9-10(7(2)14(18)20-9)12(16)11(15)8(3)13(17)19-6-15/h4,9-12,16H,1-3,5-6H2/t9-,10+,11+,12-,15+/m0/s1 C09584 cpd06480 MNXM88811 Vernomygdin Vernomygdin C19H24O7 364 ModelSEED 0 1 0 null 0 10000000 10000000 6:11.41 21:-6.67;2:-3.34;6:-4.37;26:-7.29;5:-4.3 null null null O=C(C(C)C)O[C@H]1C[C@]23O[C@@H]3CCC(=C[C@H]3C1=C(C)C(=O)O3)CO[C@H]2O XFUPYBHPEVBTJS-ULYHCOEVSA-N 9967 InChI=1S/C19H24O7/c1-9(2)16(20)25-13-7-19-14(26-19)5-4-11(8-23-18(19)22)6-12-15(13)10(3)17(21)24-12/h6,9,12-15,18,22H,3-5,7-8H2,1-2H3/b11-6-/t12-,13+,14-,15+,18-,19-/m1/s1 C09585 cpd06481 MNXM88861 Viguiestenin Viguiestenin C21H28O7 392 ModelSEED 0 1 0 null 0 10000000 10000000 9:-3.27;27:-6.99;28:-6.51;6:-7.48 null null null CC(=O)O[C@H]1C[C@H]2O[C@]2(C)C[C@H](C2=C(C(=O)O[C@H]2C=C1C)C)OC(=O)C(C)C VDPIGPWXCXCBKE-PTZLTHSXSA-N 9981 InChI=1S/C21H28O7/c1-10(2)19(23)27-16-9-21(6)17(28-21)8-14(25-13(5)22)11(3)7-15-18(16)12(4)20(24)26-15/h7,10,14-18H,4,8-9H2,1-3,5-6H3/b11-7-/t14-,15+,16+,17+,18-,21+/m0/s1 C09586 cpd06482 MNXM88942 Viscidulin B Viscidulin B C17H22O5 306 ModelSEED 0 1 0 null 0 -115.33 5.79751 6:-3.27;20:-6.74;18:-7.35 null null null CC(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)C1([CH](C2)O1)C CZIGIXZHIBZWBA-MGCWZZKMSA-N 9999 InChI=1S/C17H22O5/c1-7-5-11(20-9(3)18)13-8(2)16(19)21-15(13)14-10(7)6-12-17(14,4)22-12/h8,10-15H,1,5-6H2,2-4H3/t8-,10-,11-,12?,13+,14-,15-,17?/m0/s1 C09587 cpd06483 MNXM61253 Mecambrine Mecambrine C18H17NO3 295 ModelSEED 0 1 0 null 0 10000000 10000000 9:19.46 18:-7.18;13:-9.37;22:-5.55;14:7.71 null null null O=C1C=C[C@]2(C=C1)C[C@H]1c3c2c2OCOc2cc3CC[NH+]1C NMVDXQMYKKNYFO-ZDUSSCGKSA-O 6705 InChI=1S/C18H17NO3/c1-19-7-4-11-8-14-17(22-10-21-14)16-15(11)13(19)9-18(16)5-2-12(20)3-6-18/h2-3,5-6,8,13H,4,7,9-10H2,1H3/p+1/t13-/m0/s1 C09588 cpd06484 MNXM30131 (+)-Mecambroline (+)-Mecambroline C18H17NO3 295 ModelSEED 0 1 0 null 0 10000000 10000000 22:9.99 22:-5.47;10:-9.69;17:-7.51;12:7.39 null null null C[NH+]1CCc2c3[C@@H]1Cc1ccc(cc1c3c1c(c2)OCO1)O DYAAXURJUVSJEZ-AWEZNQCLSA-O 30 InChI=1S/C18H17NO3/c1-19-5-4-11-7-15-18(22-9-21-15)17-13-8-12(20)3-2-10(13)6-14(19)16(11)17/h2-3,7-8,14,20H,4-6,9H2,1H3/p+1/t14-/m0/s1 C09589 cpd06485 MNXM86859 Thalmidine Thalmidine C38H44N2O6 624 ModelSEED 2 1 0 null 0 10000000 10000000 11:-7.84;16:-7.04;34:-6.12;37:8.52;7:7.87;24:-6.59 null null null COc1c(OC)cc2c3c1Oc1cc4CC[NH+]([C@H](c4cc1OC)Cc1ccc(Oc4cc(C[C@@H]3[NH+](CC2)C)ccc4OC)cc1)C UUURWWVPMHAACP-KYJUHHDHSA-P 38 InChI=1S/C38H42N2O6/c1-39-15-13-25-20-34-32(42-4)22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/p+2/t29-,30-/m0/s1 C09590 cpd06486 MNXM64235 Narceine Narceine C23H27NO8 445 ModelSEED 0 1 0 null 0 -175.13 3.64414 28:3.5;4:14.77 18:8.33;30:-6.34;16:-8.1;6:-6.94;27:-7.57 null null null COc1c(CC(=O)c2ccc(c(c2C(=O)[O-])OC)OC)c(CC[NH+](C)C)cc2c1OCO2 DEXMFYZAHXMZNM-UHFFFAOYSA-N HMDB30246 7480 InChI=1S/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27) C09591 cpd06487 MNXM41512 Noscapine Noscapine C22H23NO7 413 ModelSEED 0 1 0 null 0 -112.37 4.58949 1:14.59 25:-7.71;17:-7.28;21:-6.27;28:-8.23;8:7.11;29:-6.81 null null null COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1c(OC)c1c(c2)OCO1 AKNNEGZIBPJZJG-MSOLQXFVSA-N HMDB33439 73237;10321 InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 C09592 CPD-14834 cpd06488 MNXM64240 Narcotoline Narcotoline C21H21NO7 399 ModelSEED 0 1 0 null 0 -127.02 4.49041 1:14.92;29:9.26 25:-8.13;28:-7.53;17:-7.04;8:7.02;29:-5.26;21:-6.37 null null null COc1c(OC)ccc2c1C(=O)O[C@@H]2[C@@H]1[NH+](C)CCc2c1c([O-])c1c(c2)OCO1 LMGZCSKYOKDBES-AEFFLSMTSA-O HMDB33440 7482 InChI=1S/C21H21NO7/c1-22-7-6-10-8-13-20(28-9-27-13)17(23)14(10)16(22)18-11-4-5-12(25-2)19(26-3)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3/p+1/t16-,18+/m1/s1 C09593 cpd06489 MNXM64402 Neopine Neopine C18H21NO3 299 ModelSEED 0 1 0 null 0 10000000 10000000 18:14.28 18:-3.12;16:7.65;20:-6.75;10:-8.08 null null null COc1ccc2c3c1O[C@@H]1[C@@]43CC[NH+]([C@H](C2)C4=CC[C@@H]1O)C NNDKZTBFZTWKLA-QISBLDNZSA-O HMDB30248 7509 InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3/p+1/t12-,13+,17+,18+/m1/s1 C09594 cpd06490 MNXM64682 Nitidine Nitidine C21H18NO4 348 ModelSEED 1 1 0 null 0 -23.309 4.74972 24:-7.7;22:-7.06;19:-6.31;21:-9.28 null null null COc1cc2c[n+](C)c3c(c2cc1OC)ccc1c3cc2OCOc2c1 KKMPSGJPCCJYRV-UHFFFAOYSA-N 7578 InChI=1S/C21H18NO4/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22/h4-10H,11H2,1-3H3/q+1 C09595 cpd06491 MNXM65224 Obaberine Obaberine C38H44N2O6 624 ModelSEED 2 1 0 null 0 10000000 10000000 35:8.49;26:-6.6;10:7.87;17:-7.05;12:-7.85;45:-6.13 null null null COc1cc2CC[NH+]([C@H]3c2cc1Oc1c2c(CC[NH+]([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc(c1OC)OC)C FBCXFKWMGIWMJQ-IHLOFXLRSA-P 7712 InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)18-24-9-12-31(41-3)33(19-24)45-27-10-7-23(8-11-27)17-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/p+2/t29-,30+/m1/s1 C09596 cpd06492 MNXM65251 Ochotensine Ochotensine C21H21NO4 351 ModelSEED 0 1 0 null 0 -5.88 5.73177 22:9.97 18:-6.49;20:-9.27;5:7.17;22:-5.1;24:-7.21 null null null COc1cc2c(cc1O)CC[NH+]([C@@]12Cc2c(C1=C)ccc1c2OCO1)C MDAWGFZRYVVBAS-NRFANRHFSA-O 7718 InChI=1S/C21H21NO4/c1-12-14-4-5-18-20(26-11-25-18)15(14)10-21(12)16-9-19(24-3)17(23)8-13(16)6-7-22(21)2/h4-5,8-9,23H,1,6-7,10-11H2,2-3H3/p+1/t21-/m0/s1 C09597 cpd06493 MNXM66114 Oxyacanthine Oxyacanthine C37H42N2O6 610 ModelSEED 2 1 0 null 0 10000000 10000000 45:8.94 17:-6.88;12:-7.8;34:8.32;10:7.78;45:-6.3;26:-6.3 null null null COc1cc2CC[NH+]([C@H]3c2cc1Oc1c2c(CC[NH+]([C@H]2Cc2ccc(Oc4cc(C3)ccc4O)cc2)C)cc(c1OC)OC)C HGNHIFJNOKGSKI-WDYNHAJCSA-P HMDB30172 7853 InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/p+2/t28-,29+/m1/s1 C09598 cpd06494 MNXM107587 Parfumine Parfumine C20H19NO5 353 ModelSEED 0 1 0 null 0 -71.68 5.30505 18:10.08 22:-6.52;5:6.34;23:-7.29;18:-5.08;20:-9.71;26:-8.57 null null null COc1cc2CCN([C@]3(c2cc1O)Cc1c(C3=O)c2OCOc2cc1)C AHNUBWYOIHCGFN-FQEVSTJZSA-N 68994;7929 InChI=1S/C20H19NO5/c1-21-6-5-11-7-16(24-2)14(22)8-13(11)20(21)9-12-3-4-15-18(26-10-25-15)17(12)19(20)23/h3-4,7-8,22H,5-6,9-10H2,1-2H3/t20-/m0/s1 C09599 cpd06495 MNXM89049 Vulgarin Vulgarin C15H20O4 264 ModelSEED 0 1 0 null 0 -115.9 4.04203 15:14.3;18:18.23 17:-7.12;19:-5.92;15:-3.11 null null null C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1([C@@H]2[C@](C)(O)C=CC1=O)C NGPDZEACIWDCKX-WUDKWMPASA-N HMDB36130 10024 InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3/t8-,9-,11-,12+,14-,15+/m0/s1 C09600 cpd06496 MNXM89134 Xanthatin Xanthatin C15H18O3 246 ModelSEED 0 1 0 null 0 -13.49 2.99189 1:19.71 6:-4.62;17:-6.87 null null null CC(=O)/C=C/C1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)C2=C RBRPTFMVULVGIC-ZTIIIDENSA-N 10058 InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4+/t9-,13+,14-/m0/s1 C09601 cpd06497 MNXM89138 Xanthinin Xanthinin C17H22O5 306 ModelSEED 0 1 0 null 0 -104.97 2.93894 15:18.76 22:-7.07;20:-7.6;13:-6.55 null null null CC(=O)C[CH](C1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)C2=C)OC(=O)C DPSCQKGSAHTWSP-LPVYDGHXSA-N 10061 InChI=1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3/t9-,14+,15-,16?/m0/s1 C09602 cpd06498 MNXM89164 Xanthumin Xanthumin C17H22O5 306 ModelSEED 0 1 0 null 0 -104.97 2.93894 15:18.76 22:-7.07;20:-7.6;13:-6.55 null null null CC(=O)C[C@H](C1=CC[C@H]2[C@@H](C[C@@H]1C)OC(=O)C2=C)OC(=O)C DPSCQKGSAHTWSP-LDYRWJSCSA-N 10071 InChI=1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3/t9-,14+,15+,16+/m0/s1 C09603 cpd06499 MNXM30335 Pellotine Pellotine C13H19NO3 237 ModelSEED 0 1 0 null 0 -29.88 1.97962 8:9.5 13:-7.79;15:-6.54;9:8.27;8:-5.23 null null null COc1c(OC)cc2c(c1O)[C@@H](C)[NH+](CC2)C NKHMWHLJHODBEP-MRVPVSSYSA-O 107 InChI=1S/C13H19NO3/c1-8-11-9(5-6-14(8)2)7-10(16-3)13(17-4)12(11)15/h7-8,15H,5-6H2,1-4H3/p+1/t8-/m1/s1 C09604 cpd06500 MNXM89180 Xerantholide Xerantholide C15H18O3 246 ModelSEED 0 1 0 null 0 -21.95 3.55552 18:-6.93;14:-4.81 null null null C[C@H]1C[C@@H]2OC(=O)C(=C)[C@H]2CC2=C(C(=O)C[C@@H]12)C UQNONRHPSCIIJO-BNYHBGRESA-N 10076 InChI=1S/C15H18O3/c1-7-4-14-12(9(3)15(17)18-14)5-11-8(2)13(16)6-10(7)11/h7,10,12,14H,3-6H2,1-2H3/t7-,10-,12+,14-/m0/s1 C09605 cpd06501 MNXM89315 Zaluzanin C Zaluzanin C C15H18O3 246 ModelSEED 0 1 0 null 0 27.64 7.28633 16:14.53 17:-6.87;16:-3 null null null O[C@H]1C[C@@H]2[C@H](C1=C)[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C XFVLNEYIZGZDHP-PEDHHIEDSA-N 10103 InChI=1S/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-14,16H,1-6H2/t10-,11-,12-,13-,14-/m0/s1 C09606 cpd06502 MNXM89346 Zexbrevin B Zexbrevin B C19H24O7 364 ModelSEED 0 1 0 null 0 10000000 10000000 25:14.05;26:11.48 18:-7.17;19:-4.24;26:-4.34;25:-3.25;5:-6.56 null null null CC(=C)C(=O)O[C@@H]1C[C@@]2(C)O[C@](C[C@@H]2O)(C(=C[C@H]2C1=C(C)C(=O)O2)C)O PKPVGZROZJWCTE-GIKWLFIVSA-N 10109 InChI=1S/C19H24O7/c1-9(2)16(21)25-13-7-18(5)14(20)8-19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h6,12-15,20,23H,1,4,7-8H2,2-3,5H3/b10-6-/t12-,13-,14+,15+,18-,19-/m1/s1 C09607 cpd06503 MNXM74842 Phaeantharine Phaeantharine C39H40N2O6 632 ModelSEED 2 1 0 null 0 62.69 5.2 45:-6.85;44:-7.9;14:-7.38;17:-6.44;24:-5.97;23:-9.62 null null null COc1ccc(cc1Oc1ccc(cc1)Cc1[n+](C)ccc2c1cc(OC)c(c2)OC)Cc1[n+](C)ccc2c1cc(OC)c(c2)OC IWKHGZDMTOKGQP-UHFFFAOYSA-N 8038 InChI=1S/C39H40N2O6/c1-40-16-14-27-21-35(43-4)37(45-6)23-30(27)32(40)18-25-8-11-29(12-9-25)47-39-20-26(10-13-34(39)42-3)19-33-31-24-38(46-7)36(44-5)22-28(31)15-17-41(33)2/h8-17,20-24H,18-19H2,1-7H3/q+2 C09608 cpd06504 MNXM76593 Pilocereine Pilocereine C45H65N3O6 743 ModelSEED 0 1 0 null 0 34.64 5.66283 53:9.35 27:8.26;53:-5.43;45:7.75;47:-6.25;11:8.74;6:-6.72 null null null COc1cc2CC[NH+]([CH](c2c(c1Oc1c(O)c(OC)cc2c1[CH](CC(C)C)[NH+](CC2)C)Oc1cc2c(cc1OC)CC[NH+]([CH]2CC(C)C)C)CC(C)C)C AFQDIEHIPKSXRL-UHFFFAOYSA-Q 8208 InChI=1S/C45H65N3O6/c1-26(2)19-33-32-25-37(36(50-10)22-29(32)13-16-46(33)7)53-45-41-31(15-18-48(9)35(41)21-28(5)6)24-39(52-12)43(45)54-44-40-30(23-38(51-11)42(44)49)14-17-47(8)34(40)20-27(3)4/h22-28,33-35,49H,13-21H2,1-12H3/p+3 C09609 cpd06505 MNXM77628 Polycarpine Polycarpine C21H23NO6 385 ModelSEED 0 1 0 null 0 -54.92 3.78231 21:9.38 26:-6.18;25:-7.47;14:-8.02;18:-6.74;21:-5.25;5:-3.38 null null null O=CN1CCc2c(/C/1=C/c1ccc(c(c1O)OC)OC)cc(c(c2)OC)OC YYHGQOLZRYICRS-SXGWCWSVSA-N 8303 InChI=1S/C21H23NO6/c1-25-17-6-5-14(20(24)21(17)28-4)9-16-15-11-19(27-3)18(26-2)10-13(15)7-8-22(16)12-23/h5-6,9-12,24H,7-8H2,1-4H3/b16-9- C09610 cpd06506 MNXM30145 (+)-Pronuciferine (+)-Pronuciferine C19H21NO3 311 ModelSEED 0 1 0 null 0 10000000 10000000 9:19.45 13:-7.67;18:-6.48;14:7.71;22:-5.5 null null null COc1c(OC)cc2c3c1[C@@]1(C=CC(=O)C=C1)C[C@H]3[NH+](CC2)C WUYQEGNOQLRQAQ-CQSZACIVSA-O 42 InChI=1S/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3/p+1/t14-/m1/s1 C09611 cpd06507 MNXM79644 Psychotrine Psychotrine C28H36N2O4 464 ModelSEED 0 1 0 null 0 6.48 3.83307 33:9.71 3:8.02;19:-7.8;23:6.19;16:-6.38;32:-7;33:-5.12 null null null CC[C@H]1C[NH+]2CCc3c([C@@H]2C[C@@H]1CC1=NCCc2c1cc(OC)c(c2)O)cc(c(c3)OC)OC NCALAYAMQHIWMN-REIDKSKDSA-O 8622 InChI=1S/C28H36N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,24,31H,5-11,16H2,1-4H3/p+1/t17-,20-,24-/m0/s1 C09612 cpd06508 MNXM79698 Pukateine Pukateine C18H17NO3 295 ModelSEED 0 1 0 null 0 10000000 10000000 19:9.48 20:-7.5;19:-5.61;14:-9.69;8:7.23 null null null C[NH+]1CCc2c3[C@H]1Cc1cccc(c1c3c1c(c2)OCO1)O IKMXUUHNYQWZBC-GFCCVEGCSA-O 8634 InChI=1S/C18H17NO3/c1-19-6-5-11-8-14-18(22-9-21-14)17-15(11)12(19)7-10-3-2-4-13(20)16(10)17/h2-4,8,12,20H,5-7,9H2,1H3/p+1/t12-/m1/s1 C09613 cpd06509 MNXM45001 Butin Butin C15H12O5 272 ModelSEED 0 1 0 null 0 -113.81 2.2303 9:15.6;12:7.47;19:8.66;20:12.45 12:-6.98;3:-6.77;10:-8.07;20:-6.29;19:-6.3 null null null Oc1ccc2c(c1)O[C@@H](CC2=O)c1ccc(c(c1)O)O MJBPUQUGJNAPAZ-AWEZNQCLSA-N 27725;22962;3239;68331 InChI=1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2/t14-/m0/s1 C09614 CPD-19294 cpd06510 MNXM79792 Pycnamine Pycnamine C37H42N2O6 610 ModelSEED 2 1 0 null 0 10000000 10000000 38:8.94 17:-6.88;12:-7.8;36:8.35;10:7.78;38:-6.3;26:-6.3 null null null COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CC[NH+]([C@@H]4Cc1ccc(Oc4cc(C[C@H]3[NH+](CC2)C)ccc4O)cc1)C DFOCUWZXJBAUSQ-FQLXRVMXSA-P 8651 InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/p+2/t28-,29-/m1/s1 C09615 cpd06511 MNXM45020 Butrin Butrin C27H32O15 596 ModelSEED 0 1 0 null 0 -430.77 4.34989 32:9.75;18:13.34;37:12.35;22:13.8;40:14.5;41:12.85 18:-3.74;37:-3.74;21:-3.51;40:-3.51;22:-3.49;41:-3.49 null null null OC[C@H]1O[C@@H](Oc2ccc3c(c2)O[C@@H](CC3=O)c2ccc(c(c2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O QVCQYYYTMIZOGK-VQBAZXIRSA-N 3244 InChI=1S/C27H32O15/c28-8-18-20(32)22(34)24(36)26(41-18)38-11-2-3-12-14(31)7-15(39-16(12)6-11)10-1-4-13(30)17(5-10)40-27-25(37)23(35)21(33)19(9-29)42-27/h1-6,15,18-30,32-37H,7-9H2/t15-,18+,19+,20+,21+,22-,23-,24+,25+,26+,27+/m0/s1 C09616 cpd06512 MNXM30088 Catechin 7-O-beta-D-xyloside Catechin 7-O-beta-D-xyloside C20H22O10 422 ModelSEED 0 1 0 null 0 -278.56 3.24801 12:9.11;30:12.25;19:12.85;29:8.45;14:14.32;23:13.66 17:-3.92;12:-6.08;19:-3.74;22:-3.51;23:-3.37;14:-3.18 null null null O[C@H]1Cc2c(O[C@@H]1c1ccc(c(c1)O)O)cc(cc2O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O UQKKDJWFQBNZBJ-MLYGIHNMSA-N 28117;23052;3466 InChI=1S/C20H22O10/c21-11-2-1-8(3-13(11)23)19-14(24)6-10-12(22)4-9(5-16(10)30-19)29-20-18(27)17(26)15(25)7-28-20/h1-5,14-15,17-27H,6-7H2/t14-,15+,17-,18+,19+,20-/m0/s1 C09617 cpd06513 MNXM48817 Davidigenin Davidigenin C15H14O4 258 ModelSEED 0 1 0 null 0 -81.95 1.92379 5:18.26;13:7.33;19:9.7;8:9.07 13:-6.98;8:-6.26;6:-7.6;19:-5.96 null null null Oc1ccc(cc1)CCC(=O)c1ccc(cc1O)O UDGKKUWYNITJRX-UHFFFAOYSA-N 27655;23562;4332 InChI=1S/C15H14O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-2,4-7,9,16-17,19H,3,8H2 C09618 cpd06514 MNXM80872 Rhoeadine Rhoeadine C21H21NO6 383 ModelSEED 0 1 0 null 0 -94.76 6.94898 17:-3.96;24:-9.36;4:-7.6;6:6.16;27:-8.11;21:-7.1 null null null CO[C@H]1O[C@@H]2c3cc4OCOc4cc3CCN([C@@H]2c2c1c1OCOc1cc2)C XRBIHOLQAKITPP-SBHAEUEKSA-N 8836 InChI=1S/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3/t18-,19-,21+/m1/s1 C09619 cpd06515 MNXM114388 Levomenol Levomenol C15H26O 222 ModelSEED 0 1 0 null 0 17.3 1.16277 7:-0.47 null null null CC(=CCC[C@@]([C@H]1CCC(=CC1)C)(O)C)C RGZSQWQPBWRIAQ-CABCVRRESA-N HMDB36197;HMDB36198 125 InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1 C09621 CPD-10759 cpd06516 MNXM44634 Botrydial Botrydial C17H26O5 310 ModelSEED 0 1 0 null 0 -161.92 3.42868 7:13.66;6:12.99 12:-7.08;4:-6.6;7:-3.38;20:-7.57 null null null O=C[C@H]1[C@H](C)C[C@@H]([C@@H]2[C@@]1(O)[C@@](C)(C=O)CC2(C)C)OC(=O)C SJFIYVCSGNWVPJ-GKKOWQTJSA-N 3159 InChI=1S/C17H26O5/c1-10-6-13(22-11(2)20)14-15(3,4)8-16(5,9-19)17(14,21)12(10)7-18/h7,9-10,12-14,21H,6,8H2,1-5H3/t10-,12+,13+,14+,16-,17-/m1/s1 C09622 CPD-11442 cpd06517 MNXM44882 Buddledin A Buddledin A C17H24O3 276 ModelSEED 0 1 0 null 0 10000000 10000000 3:17.67 14:-5.36;20:-7.35 null null null CC(=O)O[C@H]1C(=O)C(=CCCC(=C)[C@@H]2[C@@H]1C(C2)(C)C)C SXWKLEULMBLXJM-PCRFWOPQSA-N 3206 InChI=1S/C17H24O3/c1-10-7-6-8-11(2)15(19)16(20-12(3)18)14-13(10)9-17(14,4)5/h8,13-14,16H,1,6-7,9H2,2-5H3/b11-8+/t13-,14+,16-/m1/s1 C09623 cpd06518 MNXM81061 Rodiasine Rodiasine C38H44N2O6 624 ModelSEED 2 1 0 null 0 10000000 10000000 45:9.75 17:-6.98;26:-6.52;35:8.49;45:-5.57;10:7.88;37:-6.03 null null null COc1cc2CC[NH+]([C@@H]3c2c(c1OC)Oc1cc2c(cc1OC)CC[NH+]([C@@H]2Cc1cc(c2cc(C3)ccc2OC)c(O)cc1)C)C HIQZXOFBXJICTD-IHLOFXLRSA-P 8886 InChI=1S/C38H42N2O6/c1-39-13-11-24-19-33(43-4)34-21-26(24)29(39)17-22-7-9-31(41)27(15-22)28-16-23(8-10-32(28)42-3)18-30-36-25(12-14-40(30)2)20-35(44-5)37(45-6)38(36)46-34/h7-10,15-16,19-21,29-30,41H,11-14,17-18H2,1-6H3/p+2/t29-,30+/m1/s1 C09624 cpd06519 MNXM723627 beta-Cadinene beta-Cadinene C15H24 204 ModelSEED 0 1 0 null 0 54.06 2.20282 null null null CC1=CC[C@@H]2[C@@H](C1)[C@@H](CC=C2C)C(C)C USDOQCCMRDNVAH-KKUMJFAQSA-N HMDB41576 27723;10354;22833 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14-,15-/m0/s1 C09625 CPD-8789 cpd06520 MNXM45379 Canellal Canellal C15H20O3 248 ModelSEED 0 1 0 null 0 -31.76 3.96009 8:12.33 17:-6.11;14:-7.99;8:-3.97 null null null O=CC1=CC[C@@H]2[C@]([C@@]1(O)C=O)(C)CC[C@@H](C2=C)C LDAIOVKPAKFZHM-FBUXBERBSA-N 3355 InChI=1S/C15H20O3/c1-10-6-7-14(3)13(11(10)2)5-4-12(8-16)15(14,18)9-17/h4,8-10,13,18H,2,5-7H2,1,3H3/t10-,13-,14-,15+/m0/s1 C09626 cpd06521 MNXM2810 Capsidiol Capsidiol C15H24O2 236 ModelSEED 0 1 0 null 0 -21.21 3.43209 12:14.33;15:15.08 12:-3.02;15:-2.86 null null null CC(=C)[C@@H]1CC=C2[C@@](C1)(C)[C@H](C)[C@@H](C[C@H]2O)O BXXSHQYDJWZXPB-OKNSCYNVSA-N HMDB02352 28283;23001;3377 InChI=1S/C15H24O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h6,10-11,13-14,16-17H,1,5,7-8H2,2-4H3/t10-,11-,13-,14-,15-/m1/s1 C09627 CPD-4661 cpd06522 MNXM723668 Carotol Carotol C15H26O 222 ModelSEED 0 1 0 null 0 -17.9 6.22429 5:0.26 null null null CC1=CC[C@@]2([C@@](CC1)(O)[C@H](CC2)C(C)C)C XZYQCFABZDVOPN-ILXRZTDVSA-N HMDB36579 3431 InChI=1S/C15H26O/c1-11(2)13-7-9-14(4)8-5-12(3)6-10-15(13,14)16/h5,11,13,16H,6-10H2,1-4H3/t13-,14+,15+/m1/s1 C09628 cpd06523 MNXM4146 Caryophyllene Caryophyllene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CCCC(=C)[C@@H]2[C@@H](CC1)C(C2)(C)C NPNUFJAVOOONJE-GFUGXAQUSA-N HMDB61842 10357 InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1 C09629 CPD-8230 cpd06524 MNXM5348 alpha-Cedrene alpha-Cedrene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CC[C@@]23C[C@H]1C(C)(C)[C@@H]2CC[C@H]3C IRAQOCYXUMOFCW-OSFYFWSMSA-N HMDB59695 10216 InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1 C09630 CPD-8776 cpd06525 MNXM45938 Cedrol Cedrol C15H26O 222 ModelSEED 0 1 0 null 0 10000000 10000000 16:-0.52 null null null C[C@@H]1CC[C@@H]2[C@@]31CC[C@@]([C@@H](C3)C2(C)C)(C)O SVURIXNDRWRAFU-OGMFBOKVSA-N 10217 InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m1/s1 C09631 CPD-10757 cpd06526 MNXM46053 Centarol Centarol C15H26O2 238 ModelSEED 0 1 0 null 0 -40.34 2.15087 14:14.87;11:14.14 11:-3.12;14:-2.91 null null null CC1=CC[C@@H]2[C@H]([C@H]1O)C(C)(C)CCC[C@]2(C)O NUXLUAXOQWMFEE-CXTNEJHOSA-N 3531 InChI=1S/C15H26O2/c1-10-6-7-11-12(13(10)16)14(2,3)8-5-9-15(11,4)17/h6,11-13,16-17H,5,7-9H2,1-4H3/t11-,12-,13+,15+/m1/s1 C09632 cpd06527 MNXM46243 Chamazulene Chamazulene C14H16 184 ModelSEED 0 1 0 null 0 76.23 3.69922 null null null CCc1ccc(c2c(c1)c(C)cc2)C GXGJIOMUZAGVEH-UHFFFAOYSA-N HMDB36470 3573 InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3 C09633 cpd06528 MNXM81178 Rugosinone Rugosinone C19H15NO6 353 ModelSEED 0 1 0 null 0 -91.28 3.60685 20:8.25 20:-5.42;14:-8.22;6:3.75;23:-7.6;24:-6.53 null null null COc1c(OC)ccc(c1O)C(=O)c1nccc2c1cc1OCOc1c2 MMPVUYPJIFYAEK-UHFFFAOYSA-N 8912 InChI=1S/C19H15NO6/c1-23-13-4-3-11(18(22)19(13)24-2)17(21)16-12-8-15-14(25-9-26-15)7-10(12)5-6-20-16/h3-8,22H,9H2,1-2H3 C09634 cpd06529 MNXM22487 alpha-Chamigrene alpha-Chamigrene C15H24 204 ModelSEED 0 1 0 null 0 48.58 3.56208 null null null CC1=CC[C@@]2(CC1)C(=CCCC2(C)C)C SIBCECUUMHIAAM-OAHLLOKOSA-N 10220 InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h6-7H,5,8-11H2,1-4H3/t15-/m1/s1 C09635 CPD-8245 cpd06530 MNXM50637 Diffutin Diffutin C23H28O10 464 ModelSEED 0 1 0 null 0 -247.64 3.39934 24:15.2;23:13.53;19:12.65;13:9.2;22:14.6 19:-3.74;22:-3.51;23:-3.49;15:-4.11;24:-2.9;13:-6.03 null null null OC[C@H]1O[C@@H](Oc2cc(O)cc3c2CC[C@H](O3)c2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O ZNWIOJJMPZWSQO-YRDUZITASA-N 4536 InChI=1S/C23H28O10/c1-29-15-5-3-11(7-18(15)30-2)14-6-4-13-16(31-14)8-12(25)9-17(13)32-23-22(28)21(27)20(26)19(10-24)33-23/h3,5,7-9,14,19-28H,4,6,10H2,1-2H3/t14-,19+,20+,21-,22+,23+/m0/s1 C09636 cpd06531 MNXM30259 beta-Chamigrene beta-Chamigrene C15H24 204 ModelSEED 0 1 0 null 0 74.22 4.15964 null null null CC1=CC[C@@]2(CC1)C(=C)CCCC2(C)C WLNGPDPILFYWKF-OAHLLOKOSA-N 10359;61744 InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3/t15-/m1/s1 C09637 cpd06532 MNXM46825 Cinnamodial Cinnamodial C17H24O5 308 ModelSEED 0 1 0 null 0 -146.16 3.44314 10:12.33 18:-8.13;20:-7.35;22:-6.76;10:-3.97 null null null O=CC1=C[C@@H](OC(=O)C)[C@@H]2[C@]([C@@]1(O)C=O)(C)CCCC2(C)C UKLMEFSRPRDOLD-YQFWSFKMSA-N 3711 InChI=1S/C17H24O5/c1-11(20)22-13-8-12(9-18)17(21,10-19)16(4)7-5-6-15(2,3)14(13)16/h8-10,13-14,21H,5-7H2,1-4H3/t13-,14+,16+,17-/m1/s1 C09638 cpd06533 MNXM41605 Copaene Copaene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC([C@@H]1CC[C@@]2([CH]3[C@H]1[C@H]2C(=CC3)C)C)C VLXDPFLIRFYIME-XIQJJJERSA-N HMDB61851 10221 InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12-,13-,14?,15-/m0/s1 C09639 CPD-8234 cpd06534 MNXM13455 (-)-Salsoline (-)-Salsoline C11H15NO2 193 ModelSEED 0 1 0 null 0 -17.32 1.65828 13:10.1 12:-6.87;8:9.07;13:-5.1 null null null COc1cc2[C@H](C)[NH2+]CCc2cc1O YTPRLBGPGZHUPD-ZETCQYMHSA-O HMDB12469 112 InChI=1S/C11H15NO2/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7/h5-7,12-13H,3-4H2,1-2H3/p+1/t7-/m0/s1 C09640 C09640 cpd06535 MNXM39032 7,4'-Dihydroxyflavan 7,4'-Dihydroxyflavan C15H14O3 242 ModelSEED 0 1 0 null 0 -39.5 2.12399 11:9.8;18:9.2 3:-6.57;18:-5.96;11:-5.97 null null null Oc1ccc(cc1)[C@@H]1CCc2c(O1)cc(cc2)O YXMLGIGHGPSEKA-AWEZNQCLSA-N 2246 InChI=1S/C15H14O3/c16-12-5-1-10(2-6-12)14-8-4-11-3-7-13(17)9-15(11)18-14/h1-3,5-7,9,14,16-17H,4,8H2/t14-/m0/s1 C09641 cpd06536 MNXM9366 Salsolinol Salsolinol C10H13NO2 179 ModelSEED 0 1 0 null 0 -31.97 1.61103 12:12.62;13:8.37 12:-6.27;13:-6.29;7:9.34 null null null C[C@@H]1[NH2+]CCc2c1cc(O)c(c2)O IBRKLUSXDYATLG-LURJTMIESA-O HMDB42012 113 InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/p+1/t6-/m0/s1 C09642 C09642 cpd06537 MNXM82161 Sinomenine Sinomenine C19H23NO4 329 ModelSEED 0 1 0 null 0 10000000 10000000 15:9.8;4:19.38 16:7.74;20:-6.27;15:-5.16;22:-6.87 null null null COC1=C[C@@H]2[C@@H]3Cc4c([C@@]2(CC1=O)CC[NH+]3C)c(O)c(cc4)OC INYYVPJSBIVGPH-QHRIQVFBSA-O 9163 InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/p+1/t12-,13+,19-/m1/s1 C09643 cpd06538 MNXM34173 2',6'-Dihydroxy-4'-methoxydihydrochalcone 2',6'-Dihydroxy-4'-methoxydihydrochalcone C16H16O4 272 ModelSEED 0 1 0 null 0 -67.3 1.94934 6:7.23;8:9.15;9:17.68 10:-7.94;8:-6.31;6:-6.31;13:-6.4 null null null COc1cc(O)c(c(c1)O)C(=O)CCc1ccccc1 MDMCODCJMHTFIZ-UHFFFAOYSA-N HMDB34435 28523;19223;832 InChI=1S/C16H16O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-6,9-10,18-19H,7-8H2,1H3 C09644 cpd06539 MNXM47859 Cuauhtemone Cuauhtemone C15H24O3 252 ModelSEED 0 1 0 null 0 -58.01 4.01475 11:13.71;15:15.05 16:-4.49;15:-3.2;11:-3.26 null null null CC(=C1C[C@@H]2[C@](CC1=O)(C)CC[C@H]([C@@]2(C)O)O)C JYWBCQDZTOFWOI-TUVASFSCSA-N 3935 InChI=1S/C15H24O3/c1-9(2)10-7-12-14(3,8-11(10)16)6-5-13(17)15(12,4)18/h12-13,17-18H,5-8H2,1-4H3/t12-,13-,14-,15+/m1/s1 C09645 cpd06540 MNXM39024 7,3'-Dihydroxy-4'-methoxy-8-methylflavan 7,3'-Dihydroxy-4'-methoxy-8-methylflavan C17H18O4 286 ModelSEED 0 1 0 null 0 -65.96 2.41017 12:10.18;19:9.57 3:-6.27;19:-5.11;20:-6.87;12:-5.95 null null null COc1ccc(cc1O)[C@@H]1CCc2c(O1)c(C)c(cc2)O XVHKLOFEZNFSRF-HNNXBMFYSA-N 2244 InChI=1S/C17H18O4/c1-10-13(18)6-3-11-4-7-15(21-17(10)11)12-5-8-16(20-2)14(19)9-12/h3,5-6,8-9,15,18-19H,4,7H2,1-2H3/t15-/m0/s1 C09646 cpd06541 MNXM22489 alpha-Cubebene alpha-Cubebene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC([C@@H]1CC[C@H]([C@]23[C@H]1[C@H]2C(=CC3)C)C)C XUEHVOLRMXNRKQ-KHMAMNHCSA-N HMDB36413 10224 InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h7,9,11-14H,5-6,8H2,1-4H3/t11-,12+,13-,14-,15+/m1/s1 C09647 CPD-8739 cpd06542 MNXM6182 beta-Cubebene beta-Cubebene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC([C@@H]1CC[C@H]([C@]23[C@H]1[C@H]2C(=C)CC3)C)C FSRZGYRCMPZNJF-KHMAMNHCSA-N HMDB61853 10363 InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15+/m1/s1 C09648 cpd06543 MNXM30243 alpha-Curcumene alpha-Curcumene C15H22 202 ModelSEED 0 1 0 null 0 59.52 1.38595 null null null CC(=CCC[C@H](c1ccc(cc1)C)C)C VMYXUZSZMNBRCN-CQSZACIVSA-N HMDB59878;HMDB61838 10225;62757 InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3/t14-/m1/s1 C09649 CPD-11391;CPD-14200;CPD-14201 cpd06544 MNXM39031 7,4'-Dihydroxy-8-methylflavan 7,4'-Dihydroxy-8-methylflavan C16H16O3 256 ModelSEED 0 1 0 null 0 -41.13 2.22416 19:9.35;12:10.08 19:-5.96;3:-6.55;12:-5.95 null null null Oc1ccc(cc1)[C@@H]1CCc2c(O1)c(C)c(cc2)O GDHZZZRERDPSTA-HNNXBMFYSA-N 2245 InChI=1S/C16H16O3/c1-10-14(18)8-4-12-5-9-15(19-16(10)12)11-2-6-13(17)7-3-11/h2-4,6-8,15,17-18H,5,9H2,1H3/t15-/m0/s1 C09650 cpd06545 MNXM48107 Cycloeudesmol Cycloeudesmol C15H26O 222 ModelSEED 0 1 0 null 0 10000000 10000000 15:19.84 15:-0.68 null null null C[C@H]1CCC[C@]2([C@]31C[C@@]3(CC2)C(O)(C)C)C JUXDFQMZOFALSA-PMOUVXMZSA-N 4001 InChI=1S/C15H26O/c1-11-6-5-7-13(4)8-9-14(12(2,3)16)10-15(11,13)14/h11,16H,5-10H2,1-4H3/t11-,13+,14-,15+/m0/s1 C09651 cpd06546 MNXM48811 Daucol Daucol C15H26O2 238 ModelSEED 0 1 0 null 0 10000000 10000000 17:14.07 4:-3.3;17:-3.2 null null null CC([C@H]1CC[C@]2([C@@]31CC[C@@](O3)(C)[C@H](C2)O)C)C VLIUMVVQGMLOJG-SEBNEYGDSA-N HMDB35287 4329 InChI=1S/C15H26O2/c1-10(2)11-5-6-13(3)9-12(16)14(4)7-8-15(11,13)17-14/h10-12,16H,5-9H2,1-4H3/t11-,12+,13-,14+,15+/m1/s1 C09652 cpd06547 MNXM48844 Debneyol Debneyol C15H26O2 238 ModelSEED 0 1 0 null 0 -38.36 3.46979 17:15.43;16:14.01 16:-3.15;17:-3.03 null null null OC[C@]([C@@H]1CC=C2[C@@](C1)(C)[C@H](C)CCC2)(O)C XJXXJYGANFEEDD-NMFUWQPSSA-N 4343 InChI=1S/C15H26O2/c1-11-5-4-6-12-7-8-13(9-14(11,12)2)15(3,17)10-16/h7,11,13,16-17H,4-6,8-10H2,1-3H3/t11-,13-,14-,15-/m1/s1 C09653 cpd06548 MNXM9360 Tetrandrine Tetrandrine C38H44N2O6 624 ModelSEED 2 1 0 null 0 10000000 10000000 12:-7.84;17:-7.04;26:-6.6;36:8.52;8:7.87;37:-6.13 null null null COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CC[NH+]([C@H]4Cc1ccc(Oc4cc(C[C@@H]3[NH+](CC2)C)ccc4OC)cc1)C WVTKBKWTSCPRNU-KYJUHHDHSA-P 49 InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/p+2/t29-,30-/m0/s1 C09654 cpd06549 MNXM86848 Thalicarpine Thalicarpine C41H48N2O8 696 ModelSEED 0 1 0 null 0 10000000 10000000 36:8.2;34:-7.11;37:-5.93;12:7.04;48:-6.38;22:-6.76 null null null COc1cc2c(cc1Oc1cc(OC)c(cc1C[C@@H]1[NH+](C)CCc3c1cc(OC)c(c3)OC)OC)C[C@H]1c3c2c(OC)c(OC)cc3CC[NH+]1C ZCTJIMXXSXQXRI-KYJUHHDHSA-P 9509 InChI=1S/C41H48N2O8/c1-42-12-10-23-16-32(44-3)34(46-5)20-27(23)29(42)15-26-19-33(45-4)36(48-7)22-31(26)51-37-18-25-14-30-39-24(11-13-43(30)2)17-38(49-8)41(50-9)40(39)28(25)21-35(37)47-6/h16-22,29-30H,10-15H2,1-9H3/p+2/t29-,30-/m0/s1 C09655 cpd06550 MNXM86851 Thalidasine Thalidasine C39H46N2O7 654 ModelSEED 2 1 0 null 0 10000000 10000000 38:8.44;40:-6.07;8:7.82;17:-6.95;33:-6.53;27:-7.57 null null null COc1cc2CC[NH+]([C@@H]3c2c(c1OC)Oc1c(OC)c(OC)cc2c1CC[NH+]([C@H]2Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C)C SVQMVSCWYACSCP-KYJUHHDHSA-P 9512 InChI=1S/C39H44N2O7/c1-40-17-15-27-28-22-34(44-5)37(45-6)36(27)48-39-35-25(21-33(43-4)38(39)46-7)14-16-41(2)30(35)19-24-10-13-31(42-3)32(20-24)47-26-11-8-23(9-12-26)18-29(28)40/h8-13,20-22,29-30H,14-19H2,1-7H3/p+2/t29-,30-/m0/s1 C09656 cpd06551 MNXM48931 Dehydrojuvabione Dehydrojuvabione C16H24O3 264 ModelSEED 0 1 0 null 0 -51.66 1.29943 16:-6.85;12:-4.36 null null null COC(=O)C1=CC[C@@H](CC1)[C@@H](CC(=O)C=C(C)C)C DEMNMQDWPCIOLA-OLZOCXBDSA-N 4365 InChI=1S/C16H24O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,9,12-13H,5-6,8,10H2,1-4H3/t12-,13+/m1/s1 C09657 cpd06552 MNXM48936 Dehydromyodesmone Dehydromyodesmone C15H18O2 230 ModelSEED 0 1 0 null 0 14.36 1.98251 14:-3.02;11:-5.73 null null null CC(=CC(=O)C1=C(CC[C@@H]1C)c1cocc1)C UFRHZDWJDMQBIC-NSHDSACASA-N 4367 InChI=1S/C15H18O2/c1-10(2)8-14(16)15-11(3)4-5-13(15)12-6-7-17-9-12/h6-9,11H,4-5H2,1-3H3/t11-/m0/s1 C09658 cpd06553 MNXM86860 Thalmine Thalmine C37H42N2O6 610 ModelSEED 2 1 0 null 0 10000000 10000000 17:9.19 8:7.91;44:-6.18;34:8.46;27:-7.14;15:-6.66;17:-5.46 null null null COc1cc2CC[NH+]([C@@H]3c2cc1Oc1c2CC[NH+]([C@@H](c2cc(c1O)OC)Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C)C CASHVZNATRNXDE-KYJUHHDHSA-P 9514 InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)34-20-27(24)29(38)17-23-8-11-31(41-3)33(18-23)44-25-9-6-22(7-10-25)16-30-28-21-35(43-5)36(40)37(45-34)26(28)13-15-39(30)2/h6-11,18-21,29-30,40H,12-17H2,1-5H3/p+2/t29-,30-/m0/s1 C09659 cpd06554 MNXM48938 Dehydrongaione Dehydrongaione C15H20O3 248 ModelSEED 0 1 0 null 0 -30.48 2.27124 11:19.18 15:-4.52;3:-3.63;10:-2.9 null null null CC(=CC(=O)C[C@@]1(C)CC[C@H](O1)c1cocc1)C QQYXBLIHHIHFCW-LSDHHAIUSA-N 4368 InChI=1S/C15H20O3/c1-11(2)8-13(16)9-15(3)6-4-14(18-15)12-5-7-17-10-12/h5,7-8,10,14H,4,6,9H2,1-3H3/t14-,15+/m0/s1 C09660 cpd06555 MNXM86861 Thalsimine Thalsimine C38H41N2O7 637 ModelSEED 1 1 0 null 0 10000000 10000000 10:7.97;28:-7.07;14:-6.68;38:5.49;12:-7.55;39:-6.22 null null null COc1ccc2cc1Oc1ccc(cc1)CC1=NCCc3c1cc(Oc1c4[C@H](C2)[NH+](C)CCc4c(c(c1OC)OC)OC)c(OC)c3 YWNUNVSMOKMJMG-LJAQVGFWSA-O 9515 InChI=1S/C38H40N2O7/c1-40-16-14-26-34-29(40)18-23-9-12-30(41-2)32(19-23)46-25-10-7-22(8-11-25)17-28-27-21-33(31(42-3)20-24(27)13-15-39-28)47-36(34)38(45-6)37(44-5)35(26)43-4/h7-12,19-21,29H,13-18H2,1-6H3/p+1/t29-/m0/s1 C09661 cpd06556 MNXM50294 Diacetoxyscirpenol Diacetoxyscirpenol C19H26O7 366 ModelSEED 0 1 0 null 0 10000000 10000000 26:13.42 10:-3.82;24:-6.7;26:-3.49;21:-7.31;4:-3 null null null CC(=O)OC[C@]12CCC(=C[C@H]1O[C@H]1[C@]3([C@]2(C)[C@H](OC(=O)C)[C@H]1O)CO3)C AUGQEEXBDZWUJY-ZLJUKNTDSA-N HMDB35104 4478 InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19-/m1/s1 C09662 cpd06557 MNXM5048 alpha-Eudesmol alpha-Eudesmol C15H26O 222 ModelSEED 0 1 0 null 0 -9.37 3.44547 16:19.32 16:-0.91 null null null CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C FCSRUSQUAVXUKK-VNHYZAJKSA-N 10278 InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15-/m1/s1 C09663 CPD-11430 cpd06558 MNXM5072 beta-Eudesmol beta-Eudesmol C15H26O 222 ModelSEED 0 1 0 null 0 16.27 4.1133 16:19.32 16:-0.91 null null null C=C1CCC[C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C BOPIMTNSYWYZOC-VNHYZAJKSA-N 10417 InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,15-/m1/s1 C09664 CPD-11432 cpd06559 MNXM3403 alpha-Farnesene alpha-Farnesene C15H24 204 ModelSEED 0 1 0 null 0 94.29 1.90125 null null null C=C/C(=C/C/C=C(/CCC=C(C)C)\C)/C CXENHBSYCFFKJS-VDQVFBMKSA-N HMDB36065;HMDB36066 10280;39236;39240 InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12+ C09665 CPD-8764 cpd06560 MNXM4121 beta-Farnesene beta-Farnesene C15H24 204 ModelSEED 0 1 0 null 0 93.63 1.86216 null null null C=CC(=C)CC/C=C(/CCC=C(C)C)\C JSNRRGGBADWTMC-NTCAYCPXSA-N HMDB35913;HMDB62763 10418;39241;39242 InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12+ C09666 CPD-8239 cpd06561 MNXM87236 Tiliacorine Tiliacorine C36H38N2O5 578 ModelSEED 2 1 0 null 0 10000000 10000000 41:9.75 33:8.5;6:-9.7;10:7.89;17:-6.89;41:-5.57;36:-6.21 null null null COc1cc2CCN([C@@H]3c2c2c1Oc1cc4CC[NH+]([C@H](c4cc1O2)Cc1cc(c2cc(C3)ccc2OC)c(O)cc1)C)C DQIJJKSVYLLDQW-NSOVKSMOSA-O 9597 InChI=1S/C36H36N2O5/c1-37-11-9-22-17-31-32-19-24(22)27(37)15-20-5-7-29(39)25(13-20)26-14-21(6-8-30(26)40-3)16-28-34-23(10-12-38(28)2)18-33(41-4)35(42-31)36(34)43-32/h5-8,13-14,17-19,27-28,39H,9-12,15-16H2,1-4H3/p+1/t27-,28-/m0/s1 C09667 cpd06562 MNXM53982 Fumagillin Fumagillin C26H33O7 457 ModelSEED -1 1 0 null 0 -93.46 5.55929 32:4.88 4:-3.12;13:-2.59;10:-3.64;21:-6.84 null null null CO[C@@H]1[C@@H](CC[C@@]2([C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)CO2)OC(=O)/C=C/C=C/C=C/C=C/C(=O)[O-] NGGMYCMLYOUNGM-CSDLUJIJSA-M 48635;48534;5189 InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/p-1/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25+,26+/m1/s1 C09668 CPD0-1436 cpd06563 MNXM88015 Trilobine Trilobine C35H35N2O5 563 ModelSEED 1 1 0 null 0 10000000 10000000 16:-7.22;35:-9.89;40:-6.62;10:8.85;32:6.72 null null null COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1[NH2+]CCc3c1c1Oc4cc5[C@H](C2)N(C)CCc5cc4Oc1c(c3)OC XZAXGQMTBGFTFE-SVBPBHIXSA-O 9723 InChI=1S/C35H34N2O5/c1-37-13-11-22-17-30-31-19-25(22)27(37)15-21-6-9-28(38-2)29(16-21)40-24-7-4-20(5-8-24)14-26-33-23(10-12-36-26)18-32(39-3)34(41-30)35(33)42-31/h4-9,16-19,26-27,36H,10-15H2,1-3H3/p+1/t26-,27-/m0/s1 C09669 cpd06564 MNXM89223 Xylopine Xylopine C18H17NO3 295 ModelSEED 0 1 0 null 0 10000000 10000000 12:9.43;17:-7.37;10:-9.51;21:-6.35 null null null COc1ccc2c(c1)C[C@@H]1c3c2c2OCOc2cc3CC[NH2+]1 RFWCCZDSXIZJMF-CQSZACIVSA-O 10083 InChI=1S/C18H17NO3/c1-20-12-2-3-13-11(6-12)7-14-16-10(4-5-19-14)8-15-18(17(13)16)22-9-21-15/h2-3,6,8,14,19H,4-5,7,9H2,1H3/p+1/t14-/m1/s1 C09670 cpd06565 MNXM89224 Xylopinine Xylopinine C21H25NO4 355 ModelSEED 0 1 0 null 0 -5.08 3.66494 22:-6.98;24:-8.22;16:-6.44;3:5.64;19:-7.68 null null null COc1cc2C[C@@H]3N(Cc2cc1OC)CCc1c3cc(OC)c(c1)OC YOAUKNYXWBTMMF-KRWDZBQOSA-N 10084 InChI=1S/C21H25NO4/c1-23-18-8-13-5-6-22-12-15-10-20(25-3)19(24-2)9-14(15)7-17(22)16(13)11-21(18)26-4/h8-11,17H,5-7,12H2,1-4H3/t17-/m0/s1 C09671 cpd06566 MNXM4900 Germacrene B Germacrene B C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CCCC(=CCC(=C(C)C)CC1)C GXEGJTGWYVZSNR-SJRHNVSNSA-N HMDB36575 49314;49655;49693;5337 InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6+,14-9+ C09672 CPD-8744 cpd06567 MNXM55261 Glutinosone Glutinosone C14H20O2 220 ModelSEED 0 1 0 null 0 -6.06 1.70716 5:18.74;12:13.29 14:-5.48;12:-3.55 null null null CC(=C)[C@@H]1CCC2=CC(=O)[C@@H]([C@H]([C@@H]2C1)C)O AUWWCTMETLOZSD-HEQLZXTPSA-N 5440 InChI=1S/C14H20O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h7,9-10,12,14,16H,1,4-6H2,2-3H3/t9-,10+,12-,14+/m0/s1 C09673 cpd06568 MNXM588561 Ovalicin Ovalicin C16H24O5 296 ModelSEED 0 1 0 null 0 -94.01 4.92851 4:15.22;5:11.95 7:-3.27;16:-8.51;5:-4.13;10:-3.77;13:-2.77 null null null CO[C@@H]1C(=O)CC[C@@]2([C@@]1(O)[C@@]1(C)O[C@@H]1CC=C(C)C)CO2 NESRXFGQJARQNM-LQFWQHRQSA-N HMDB38120 InChI=1S/C16H24O5/c1-10(2)5-6-12-14(3,21-12)16(18)13(19-4)11(17)7-8-15(16)9-20-15/h5,12-13,18H,6-9H2,1-4H3/t12?,13-,14+,15+,16+/m1/s1 cpd06569 MNXM93449 Guaiazulene Guaiazulene C15H18 198 ModelSEED 0 1 0 null 0 76.04 3.71256 null null null CC(c1ccc(c2c(c1)c(C)cc2)C)C FWKQNCXZGNBPFD-UHFFFAOYSA-N HMDB36648 5550 InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3 C09675 cpd06570 MNXM55712 Guaiol Guaiol C15H26O 222 ModelSEED 0 1 0 null 0 14.84 2.32711 5:19.37 5:-0.89 null null null C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(O)(C)C TWVJWDMOZJXUID-SDDRHHMPSA-N 5552 InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m0/s1 C09676 cpd06571 MNXM55999 Helminthosporal Helminthosporal C15H22O2 234 ModelSEED 0 1 0 null 0 10000000 10000000 2:15.6 13:-4.61;17:-7.3 null null null O=CC1=C(C)C2([CH]([CH]1[CH](CC2)C(C)C)C=O)C VQXZGZPEZBQXFZ-UHFFFAOYSA-N 5647 InChI=1S/C15H22O2/c1-9(2)11-5-6-15(4)10(3)12(7-16)14(11)13(15)8-17/h7-9,11,13-14H,5-6H2,1-4H3 C09677 cpd06572 MNXM56000 Helminthosporol Helminthosporol C15H24O2 236 ModelSEED 0 1 0 null 0 10000000 10000000 17:18.66 17:-1.2;13:-4.57 null null null OC[CH]1[CH]2[CH](CCC1(C)C(=C2C=O)C)C(C)C JNDNSKMAFGPBFU-UHFFFAOYSA-N 5648 InChI=1S/C15H24O2/c1-9(2)11-5-6-15(4)10(3)12(7-16)14(11)13(15)8-17/h7,9,11,13-14,17H,5-6,8H2,1-4H3 C09678 cpd06573 MNXM56001 Helminthosporoside A Helminthosporoside A C39H64O22 884 ModelSEED 0 1 0 null 0 -648.98 6.81232 37:14.06;36:13.71;50:13.23;11:12.55;51:12.88;56:12.14 50:-3.74;37:-3.74;36:-3.52;57:-3.52;51:-3.52;12:-3.52 null null null OC[C@H]([C@@H]1O[C@H]([C@@H]([C@H]1O)O)OCC(=C)[CH]1CC[C@]2(C(=C(C)C[C@H](C2)O[C@@H]2O[C@H]([C@@H]([C@H]2O)O)[C@H](O[C@@H]2O[C@H]([C@@H]([C@H]2O)O)[C@@H](CO)O)CO)C1)C)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)[C@@H](CO)O USAJESQTSDBMKW-QQCQSHJHSA-N 5649 InChI=1S/C39H64O22/c1-14-6-17(55-36-30(53)26(49)34(61-36)22(12-43)57-38-29(52)24(47)32(59-38)20(45)10-41)8-39(3)5-4-16(7-18(14)39)15(2)13-54-35-27(50)25(48)33(60-35)21(11-42)56-37-28(51)23(46)31(58-37)19(44)9-40/h16-17,19-38,40-53H,2,4-13H2,1,3H3/t16?,17-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,39-/m1/s1 C09679 CPD-17915 cpd06574 MNXM8698 Hemigossypol Hemigossypol C15H16O4 260 ModelSEED 0 1 0 null 0 -110.809 2.72077 13:9.51;14:12.4;18:7.4 19:-7.36;14:-6.09;18:-6.54;13:-5.62 null null null O=Cc1c(O)c(O)c(c2c1c(O)cc(c2)C)C(C)C WWHRTLINNBKCGL-UHFFFAOYSA-N 5654 InChI=1S/C15H16O4/c1-7(2)12-9-4-8(3)5-11(17)13(9)10(6-16)14(18)15(12)19/h4-7,17-19H,1-3H3 C09680 CPD-9525 cpd06575 MNXM56219 Hernandulcin Hernandulcin C15H24O2 236 ModelSEED 0 1 0 null 0 -17.53 1.09081 7:14.65;1:19.57 9:-4.62;7:-2.95 null null null CC(=CCC[C@@]([C@@H]1CCC(=CC1=O)C)(O)C)C HYQNKKAJVPMBDR-HIFRSBDPSA-N HMDB37906 5678 InChI=1S/C15H24O2/c1-11(2)6-5-9-15(4,17)13-8-7-12(3)10-14(13)16/h6,10,13,17H,5,7-9H2,1-4H3/t13-,15+/m1/s1 C09681 cpd06576 MNXM724805 Himachalol Himachalol C15H26O 222 ModelSEED 0 1 0 null 0 -0.5 2.25412 9:-0.43 null null null CC1=C[C@H]2[C@@H](CC1)[C@](C)(O)CCCC2(C)C BBAMLNIPVMLTSQ-VNHYZAJKSA-N 5719 InChI=1S/C15H26O/c1-11-6-7-12-13(10-11)14(2,3)8-5-9-15(12,4)16/h10,12-13,16H,5-9H2,1-4H3/t12-,13+,15-/m1/s1 C09682 cpd06577 MNXM56543 Hirsutic acid C Hirsutic acid C C15H19O4 263 ModelSEED -1 1 0 null 0 10000000 10000000 18:4.35;13:13.63 13:-3.4;4:-3.41 null null null O[C@H]1[C@H]2O[C@]32[C@](C1=C)(C)[C@H]1[C@@H](C3)C[C@](C1)(C)C(=O)[O-] IZLOHISHEUGGDJ-BLYYJXBTSA-M 5727 InChI=1S/C15H20O4/c1-7-10(16)11-15(19-11)5-8-4-13(2,12(17)18)6-9(8)14(7,15)3/h8-11,16H,1,4-6H2,2-3H3,(H,17,18)/p-1/t8-,9-,10-,11-,13+,14+,15-/m1/s1 C09683 cpd06578 MNXM2634 Humulene Humulene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CCC(C)(C)C=CCC(=CCC1)C FAMPSKZZVDUYOS-HRGUGZIWSA-N HMDB36467 49289;49311;5768 InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+ C09684 CPD-8233 cpd06579 MNXM33068 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane C19H28O4 320 ModelSEED 0 1 0 null 0 -100.34 6.53618 10:14.05 10:-3.22;22:-2.21;14:-7.1 null null null O=C(C(C)C)O[C@@H]1c2c(C)coc2C[C@@]2([C@@]1(C)[C@@H](C)CCC2)O WWBNAQLGGJMUOJ-BIGGFVEDSA-N 709 InChI=1S/C19H28O4/c1-11(2)17(20)23-16-15-12(3)10-22-14(15)9-19(21)8-6-7-13(4)18(16,19)5/h10-11,13,16,21H,6-9H2,1-5H3/t13-,16+,18-,19-/m0/s1 C09685 cpd06580 MNXM56886 Hydroxyisopatchoulenone Hydroxyisopatchoulenone C15H22O2 234 ModelSEED 0 1 0 null 0 -6.47 1.73753 5:19.68;8:14.22 15:-5.82;8:-3.14 null null null CC(=C)[C@@H]1CC[C@@H]([C@@H]2C(=C(C)C(=O)C2)[C@@H]1O)C MCNAURNYDFSEML-APAOZMKASA-N 5805 InChI=1S/C15H22O2/c1-8(2)11-6-5-9(3)12-7-13(16)10(4)14(12)15(11)17/h9,11-12,15,17H,1,5-7H2,2-4H3/t9-,11-,12+,15+/m0/s1 C09686 cpd06581 MNXM724827 Illudin M Illudin M C15H20O3 248 ModelSEED 0 1 0 null 0 -44.46 4.07127 9:12.88;16:14 10:-6.34;9:-3.71;16:-3.25 null null null O[C@@H]1C2=C(C)C3([C@@](C(=O)C2=CC1(C)C)(C)O)CC3 QVMDIQLUNODCTG-OCCSQVGLSA-N 5866 InChI=1S/C15H20O3/c1-8-10-9(7-13(2,3)12(10)17)11(16)14(4,18)15(8)5-6-15/h7,12,17-18H,5-6H2,1-4H3/t12-,14+/m1/s1 C09687 cpd06582 MNXM724828 Illudin S Illudin S C15H20O4 264 ModelSEED 0 1 0 null 0 -80.69 4.07175 16:13.92;19:15.11;9:12.87 16:-3.27;9:-3.71;19:-2.8;10:-6.55 null null null OC[C@]1(C)C=C2C(=C(C)C3([C@@](C2=O)(C)O)CC3)[C@H]1O DDLLIYKVDWPHJI-RDBSUJKOSA-N 5867 InChI=1S/C15H20O4/c1-8-10-9(6-13(2,7-16)12(10)18)11(17)14(3,19)15(8)4-5-15/h6,12,16,18-19H,4-5,7H2,1-3H3/t12-,13+,14+/m1/s1 C09688 cpd06583 MNXM57681 (+)-Ngaione (+)-Ngaione C15H22O3 250 ModelSEED 0 1 0 null 0 -50.73 2.22119 11:19.02 3:-3.68;15:-7.47;10:-2.91 null null null CC(CC(=O)C[C@]1(C)CC[C@@H](O1)c1cocc1)C WOFDWNOSFDVCDF-CABCVRRESA-N 5955 InChI=1S/C15H22O3/c1-11(2)8-13(16)9-15(3)6-4-14(18-15)12-5-7-17-10-12/h5,7,10-11,14H,4,6,8-9H2,1-3H3/t14-,15+/m1/s1 C09689 cpd06584 MNXM41321 alpha-Irone alpha-Irone C14H22O 206 ModelSEED 0 1 0 null 0 17.59 1.12348 14:19.83 15:-4.91 null null null CC(=O)/C=C/[C@H]1C(=CC[C@H](C1(C)C)C)C JZQOJFLIJNRDHK-CMDGGOBGSA-N HMDB35631 10284 InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+ C09690 cpd06585 MNXM126808 Isocaryophyllene Isocaryophyllene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CCCC(=C)[C@@H]2[C@@H](CC1)C(C2)(C)C NPNUFJAVOOONJE-FLFDDASRSA-N HMDB61779 5993 InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14-/m1/s1 C09691 cpd06586 MNXM58401 Isovelleral Isovelleral C15H20O2 232 ModelSEED 0 1 0 null 0 -24.61 6.5421 9:-7.41;10:-5.2 null null null O=CC1=C[C@@H]2CC(C[C@@H]2[C@@]2([C@@]1(C=O)C2)C)(C)C PJAAESPGJOSQGZ-DZGBDDFRSA-N 6070 InChI=1S/C15H20O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,14-,15-/m1/s1 C09692 cpd06587 MNXM58576 Juvabione Juvabione C16H26O3 266 ModelSEED 0 1 0 null 0 -71.91 1.18122 12:-7.47;16:-6.73 null null null COC(=O)C1=CC[C@@H](CC1)[C@@H](CC(=O)CC(C)C)C IIWNDLDEVPJIBT-OLZOCXBDSA-N 6095 InChI=1S/C16H26O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,11-13H,5-6,8-10H2,1-4H3/t12-,13+/m1/s1 C09693 CPD-8837 cpd06588 MNXM2685 Juvenile hormone III Juvenile hormone III C16H26O3 266 ModelSEED 0 1 0 null 0 -41.81 2.23193 18:-6.79;3:-3.25 null null null COC(=O)/C=C(/CC/C=C(/CC[C@H]1OC1(C)C)\C)\C QVJMXSGZTCGLHZ-HONBPKQLSA-N 27493;24940;6096 InChI=1S/C16H26O3/c1-12(9-10-14-16(3,4)19-14)7-6-8-13(2)11-15(17)18-5/h7,11,14H,6,8-10H2,1-5H3/b12-7+,13-11+/t14-/m1/s1 C09694 CPD-8838 cpd06589 MNXM527848 Lacinilene C 7-methyl ether Lacinilene C 7-methyl ether C16H20O3 260 ModelSEED 0 1 0 null 0 -49.71 1.77787 13:12.59;7:18.24 18:-5.67;17:-6.61;13:-3.85 null null null COc1cc2c(cc1C)C(=CC(=O)[C@]2(C)O)C(C)C VMEKKHYIQYOLHA-MRXNPFEDSA-N 6348 InChI=1S/C16H20O3/c1-9(2)11-7-15(17)16(4,18)13-8-14(19-5)10(3)6-12(11)13/h6-9,18H,1-5H3/t16-/m1/s1 C09695 cpd06590 MNXM59635 Lactaroviolin Lactaroviolin C15H14O 210 ModelSEED 0 1 0 null 0 60.38 3.93551 12:-7.16 null null null O=Cc1ccc2c1cc(ccc2C)C(=C)C PUEUPUYRYIOTKZ-UHFFFAOYSA-N HMDB35896 6350 InChI=1S/C15H14O/c1-10(2)12-5-4-11(3)14-7-6-13(9-16)15(14)8-12/h4-9H,1H2,2-3H3 C09696 cpd06591 MNXM59778 Laserpitin Laserpitin C25H38O7 450 ModelSEED 0 1 0 null 0 -201.65 3.73625 22:13.28;5:15.65;12:14.27 26:-7.15;12:-3.12;19:-8.69;24:-6.55;22:-3.52 null null null C/C=C(\C(=O)O[C@H]1C[C@@](C)(O)C(=O)[C@H]([C@@]2([C@@H]1[C@@](O)(CC2)C(C)C)C)OC(=O)/C(=C\C)/C)/C LYTPVRMVQVQYGM-NVWKHIKUSA-N 6381 InChI=1S/C25H38O7/c1-9-15(5)21(27)31-17-13-24(8,29)19(26)20(32-22(28)16(6)10-2)23(7)11-12-25(30,14(3)4)18(17)23/h9-10,14,17-18,20,29-30H,11-13H2,1-8H3/b15-9-,16-10-/t17-,18+,20+,23-,24+,25+/m0/s1 C09697 cpd06592 MNXM59857 Ledol Ledol C15H26O 222 ModelSEED 0 1 0 null 0 0.6 3.75199 16:-0.51 null null null C[C@@H]1CC[C@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CC[C@@]2(C)O AYXPYQRXGNDJFU-AOWZIMASSA-N 6401 InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12-,13-,15-/m1/s1 C09698 cpd06593 MNXM4657 Longifolene Longifolene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C1[CH]2CC[CH]3C1(C)CCCC([CH]23)(C)C PDSNLYSELAIEBU-UHFFFAOYSA-N 6530 InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3 C09699 CPD-8701 cpd06594 MNXM60430 Lubimin Lubimin C15H24O2 236 ModelSEED 0 1 0 null 0 -25.26 3.43446 15:14.96;2:16.29 13:-7.04;15:-2.7 null null null O=C[C@H]1C[C@@H](O)C[C@H]([C@]21CC[C@H](C2)C(=C)C)C CEVNHRPKRNTGKO-ZSAUSMIDSA-N 27774;25077;6551 InChI=1S/C15H24O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-14,17H,1,4-8H2,2-3H3/t11-,12-,13-,14+,15+/m1/s1 C09700 CPD-4743 cpd06595 MNXM724936 Marasmic acid Marasmic acid C15H18O4 262 ModelSEED 0 1 0 null 0 10000000 10000000 11:11.84 12:-5.22;11:-4.18;8:-7.43 null null null O=CC1=C[C@@H]2CC(C[C@@H]2[C@]23[C@]1(C2)[CH](O)OC3=O)(C)C BIUVCPLWWOLECJ-LIHVSQBMSA-N 6692 InChI=1S/C15H18O4/c1-13(2)4-8-3-9(6-16)14-7-15(14,10(8)5-13)12(18)19-11(14)17/h3,6,8,10-11,17H,4-5,7H2,1-2H3/t8-,10+,11?,14+,15-/m1/s1 C09701 cpd06596 MNXM62611 Mukaadial Mukaadial C15H22O4 266 ModelSEED 0 1 0 null 0 -108.71 3.41198 8:12.33;18:14.52 14:-8.07;19:-7.02;18:-3.01;8:-3.97 null null null O=CC1=C[C@H](O)[C@@H]2[C@]([C@@]1(O)C=O)(C)CCCC2(C)C AMHCJQBKGMEAAJ-NZBPQXDJSA-N 7016 InChI=1S/C15H22O4/c1-13(2)5-4-6-14(3)12(13)11(18)7-10(8-16)15(14,19)9-17/h7-9,11-12,18-19H,4-6H2,1-3H3/t11-,12-,14-,15+/m0/s1 C09702 cpd06597 MNXM3747 Nerolidol Nerolidol C15H26O 222 ModelSEED 0 1 0 null 0 34.17 1.28976 5:18.46 5:-1.29 null null null C=C[C@](CC/C=C(/CCC=C(C)C)\C)(O)C FQTLCLSUCSAZDY-ATGUSINASA-N HMDB41629 59958 InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m1/s1 C09704 CPD-12568 cpd06598 MNXM168838 Patchouli alcohol Patchouli alcohol C15H26O 222 ModelSEED 0 1 0 null 0 10000000 10000000 8:0.29 null null null C[C@H]1CCC2([C@@]3([CH]1C[CH](C2(C)C)CC3)C)O GGHMUJBZYLPWFD-DUNKBJDJSA-N InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11?,12?,14-,15?/m0/s1 C09705 CPD-11399 cpd06599 MNXM73435 Petasin Petasin C20H28O3 316 ModelSEED 0 1 0 null 0 -30.35 3.54926 6:19.93 20:-6.87;15:-5.02 null null null C/C=C(\C(=O)O[C@@H]1CCC2=CC(=O)[C@@H](C[C@@]2([C@H]1C)C)C(=C)C)/C ISTBXSFGFOYLTM-NZEDGPFZSA-N 8030 InChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-9-8-15-10-17(21)16(12(2)3)11-20(15,6)14(18)5/h7,10,14,16,18H,2,8-9,11H2,1,3-6H3/b13-7-/t14-,16-,18+,20+/m0/s1 C09706 cpd06600 MNXM5889 Phaseic acid Phaseic acid C15H19O5 279 ModelSEED -1 1 0 null 0 -156.65 9.22641 10:16.45;5:12.95;19:4.53 15:-7.49;5:-3.7;9:-3.11 null null null [O-]C(=O)/C=C(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2)/C IZGYIFFQBZWOLJ-UUZREKTLSA-M 28205;25946;8042;62069 InChI=1S/C15H20O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,19H,7-9H2,1-3H3,(H,17,18)/p-1/b5-4+,10-6-/t13-,14-,15+/m1/s1 C09707 CPD-7725 cpd06601 MNXM75058 Phomenone Phomenone C15H20O4 264 ModelSEED 0 1 0 null 0 -83.94 6.5117 7:16.64;18:14.66;19:15.26 8:-6.33;3:-3.76;18:-2.84;19:-2.78 null null null OCC(=C)[C@]12O[C@@H]2[C@]2(C(=CC1=O)CC[C@H]([C@@H]2C)O)C WKZMDQXEUJZALS-OANMRLRGSA-N 8115 InChI=1S/C15H20O4/c1-8(7-16)15-12(18)6-10-4-5-11(17)9(2)14(10,3)13(15)19-15/h6,9,11,13,16-17H,1,4-5,7H2,2-3H3/t9-,11+,13+,14+,15-/m0/s1 C09708 cpd06602 MNXM75289 Phytuberin Phytuberin C17H26O4 294 ModelSEED 0 1 0 null 0 10000000 10000000 21:-7.12;9:-3.22;5:-6.37 null null null CC(=O)OC([C@@H]1CC[C@@]2([C@@]3(C1)OC=C[C@@]3(C)OC2)C)(C)C YARAJYKHRCCDLG-XLNGHYISSA-N HMDB35754 8196 InChI=1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3/t13-,15+,16-,17-/m1/s1 C09709 cpd06603 MNXM76624 Pinguisone Pinguisone C15H20O2 232 ModelSEED 0 1 0 null 0 -24.67 6.47125 10:-3.28;16:-7.5 null null null C[C@@H]1CC(=O)[C@@]2([C@@]1(C)Cc1occc1[C@H]2C)C LJFIDWTVIFBAAF-ZMRCNFHJSA-N 8216 InChI=1S/C15H20O2/c1-9-7-13(16)15(4)10(2)11-5-6-17-12(11)8-14(9,15)3/h5-6,9-10H,7-8H2,1-4H3/t9-,10-,14+,15-/m1/s1 C09710 cpd06604 MNXM76919 Piperdial Piperdial C15H22O3 250 ModelSEED 0 1 0 null 0 -61.39 1.94231 2:10.81;15:14.39 12:-7.39;14:-5.21;15:-3.01 null null null O=CC1=C[C@H](C)[C@@H]2[C@H]([C@@H]([C@H]1C=O)O)CC(C2)(C)C XXMVNOYKYOCDTD-OMRNGCIESA-N HMDB35798 8236 InChI=1S/C15H22O3/c1-9-4-10(7-16)13(8-17)14(18)12-6-15(2,3)5-11(9)12/h4,7-9,11-14,18H,5-6H2,1-3H3/t9-,11+,12+,13-,14-/m0/s1 C09711 cpd06605 MNXM77685 Polygodial Polygodial C15H22O2 234 ModelSEED 0 1 0 null 0 -29.7 3.38762 3:13.68 17:-4.96;16:-7.34 null null null O=C[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O AZJUJOFIHHNCSV-KCQAQPDRSA-N 8305 InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3/t12-,13-,15+/m0/s1 C09712 cpd06606 MNXM80836 Rhipocephalin Rhipocephalin C21H28O6 376 ModelSEED 0 1 0 null 0 -118.86 2.81219 18:-7.09;13:-6.6;27:-7.57 null null null C/C(=C\C[CH](/C(=C\OC(=O)C)/C=C/OC(=O)C)OC(=O)C)/C=C/C=C(C)C BQBCCTYBKVNOPS-ZRRPUCMRSA-N 8827 InChI=1S/C21H28O6/c1-15(2)8-7-9-16(3)10-11-21(27-19(6)24)20(14-26-18(5)23)12-13-25-17(4)22/h7-10,12-14,21H,11H2,1-6H3/b9-7+,13-12+,16-10+,20-14- C09714 cpd06607 MNXM21602 Rishitin Rishitin C14H22O2 222 ModelSEED 0 1 0 null 0 -2.25 2.29386 14:15.23;12:13.86 12:-3.21;14:-3.11 null null null CC(=C)[C@@H]1CCC2=C(C1)[C@H](C)[C@H]([C@@H](C2)O)O XSCYYIVXGBKTOC-GZZJDILISA-N HMDB35593 8870 InChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3/t9-,10+,13+,14+/m0/s1 C09715 CPD-4745 cpd06608 MNXM81100 Roridin A Roridin A C29H40O9 532 ModelSEED 0 1 0 null 0 10000000 10000000 33:14.62;34:12.68 4:-3.86;10:-3.25;33:-2.97;34:-3.81;21:-6.72;26:-2.71 null null null O=C1/C=C\C=C\[C@@H](OCC[C@H]([C@@H](C(=O)OC[C@]23[C@]4([C@H](O1)C[C@H]([C@@]14CO1)O[C@@H]3C=C(CC2)C)C)O)C)[C@H](O)C NSFWWJIQIKBZMJ-YKNYLIOZSA-N 8891 InChI=1S/C29H40O9/c1-17-9-11-28-15-35-26(33)25(32)18(2)10-12-34-20(19(3)30)7-5-6-8-24(31)38-21-14-23(37-22(28)13-17)29(16-36-29)27(21,28)4/h5-8,13,18-23,25,30,32H,9-12,14-16H2,1-4H3/b7-5+,8-6-/t18-,19-,20-,21-,22-,23-,25+,27-,28-,29-/m1/s1 C09716 CPD-18597 cpd06609 MNXM81176 Rugosal Rugosal C15H22O4 266 ModelSEED 0 1 0 null 0 10000000 10000000 12:13.6 13:-8.43;12:-3.41;19:-6.94 null null null O=CC1=C[C@H](O)[C@]23OO[C@@H]1C[C@@]2(C)CC[C@@H]3C(C)C NTVXLOKDTRVPSZ-FQKPHLNHSA-N 8910 InChI=1S/C15H22O4/c1-9(2)11-4-5-14(3)7-12-10(8-16)6-13(17)15(11,14)19-18-12/h6,8-9,11-13,17H,4-5,7H2,1-3H3/t11-,12+,13+,14-,15+/m1/s1 C09717 cpd06610 MNXM3732 beta-Santalene beta-Santalene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC[C@]1(C)[C@@H]2CC[C@H](C1=C)C2)C PGBNIHXXFQBCPU-ILXRZTDVSA-N HMDB36364 10440 InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14+,15+/m1/s1 C09718 +-epi-beta-santalene;--beta-santalene;CPD-13476 cpd06611 MNXM41584 alpha-Santalol alpha-Santalol C15H24O 220 ModelSEED 0 1 0 null 0 10000000 10000000 15:16.64 15:-2.08 null null null OC/C(=C\CCC1(C)[CH]2C[CH]3[C@@]1(C)[CH]3C2)/C PDEQKAVEYSOLJX-QINDDKHGSA-N 10330 InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5-/t11?,12?,13?,14-,15-/m1/s1 C09719 CPD-13496 cpd06612 MNXM44169 beta-Santalol beta-Santalol C15H24O 220 ModelSEED 0 1 0 null 0 10000000 10000000 16:16.64 16:-2.08 null null null OC/C(=C\CCC1(C)[CH]2CC[CH](C1=C)C2)/C OJYKYCDSGQGTRJ-GQYWAMEOSA-N HMDB30232;HMDB36716 10441 InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-/t13-,14+,15+/m1/s1 C09720 CPD-13497 cpd06613 MNXM81637 Sclerosporin Sclerosporin C15H21O2 233 ModelSEED -1 1 0 null 0 -30.62 2.02261 13:5.04 null null null CC1=C[C@H]2[C@@H](CC1)C(=CC[C@@H]2C(C)C)C(=O)[O-] WMNZIVZTRJKKHL-MBNYWOFBSA-M 9054 InChI=1S/C15H22O2/c1-9(2)11-6-7-13(15(16)17)12-5-4-10(3)8-14(11)12/h7-9,11-12,14H,4-6H2,1-3H3,(H,16,17)/p-1/t11-,12+,14-/m1/s1 C09721 cpd06614 MNXM81766 Seiricardine A Seiricardine A C15H26O2 238 ModelSEED 0 1 0 null 0 -45.09 3.3822 14:19.73 8:-0.36;14:-0.97 null null null CC(=C)[C@@H]1[C@@H](O)C[C@@]2([C@@H]1CC[C@]([C@@H]2C)(C)O)C CGKHVNUMMHTZJY-UMBPPFEGSA-N 9084 InChI=1S/C15H26O2/c1-9(2)13-11-6-7-15(5,17)10(3)14(11,4)8-12(13)16/h10-13,16-17H,1,6-8H2,2-5H3/t10-,11-,12+,13+,14+,15+/m1/s1 C09722 cpd06615 MNXM4140 beta-Selinene beta-Selinene C15H24 204 ModelSEED 0 1 0 null 0 80.55 4.23682 null null null C=C1CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C)C YOVSPTNQHMDJAG-QLFBSQMISA-N HMDB34997 10443;49271;49276 InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m1/s1 C09723 CPD-11504 cpd06616 MNXM60321 Senegalensin Senegalensin C25H27O5 407 ModelSEED -1 1 0 null 0 -55.43 2.89818 30:9.46;14:6.9;11:11.1;12:15.82 4:-6.88;13:-8.24;30:-5.96;14:-7.13;11:-3.87 null null null CC(=CCc1c2O[C@@H](CC(=O)c2c(c(c1O)CC=C(C)C)O)c1ccc(cc1)O)C HCNLDGTUMBOHKT-NRFANRHFSA-N 2156 InChI=1S/C25H28O5/c1-14(2)5-11-18-23(28)19(12-6-15(3)4)25-22(24(18)29)20(27)13-21(30-25)16-7-9-17(26)10-8-16/h5-10,21,26,28-29H,11-13H2,1-4H3/t21-/m0/s1 C09724 cpd06617 MNXM81985 Shiromodiol diacetate Shiromodiol diacetate C19H30O5 338 ModelSEED 0 1 0 null 0 10000000 10000000 3:-7.33;15:-3.35;24:-6.73 null null null CC(=O)O[C@H]1CC(=CCC[C@]2([C@@H]([C@@H]([C@@H]1C(C)C)OC(=O)C)O2)C)C DRGFRBPYLMWXJS-RUQCQGRMSA-N 9136 InChI=1S/C19H30O5/c1-11(2)16-15(22-13(4)20)10-12(3)8-7-9-19(6)18(24-19)17(16)23-14(5)21/h8,11,15-18H,7,9-10H2,1-6H3/b12-8+/t15-,16+,17+,18-,19-/m0/s1 C09725 cpd06618 MNXM51598 Dracorubin Dracorubin C32H24O5 488 ModelSEED 0 1 0 null 0 10000000 10000000 16:18.07 25:-6.2;27:-8.06;11:-6.95 null null null COc1cc2oc3c4c(c2c2c1CC[C@H](O2)c1ccccc1)cc(oc4cc(=O)c3C)c1ccccc1 FWKBXSPDFCAHFN-DEOSSOPVSA-N 4714 InChI=1S/C32H24O5/c1-18-23(33)16-27-29-22(15-25(35-27)20-11-7-4-8-12-20)30-28(37-31(18)29)17-26(34-2)21-13-14-24(36-32(21)30)19-9-5-3-6-10-19/h3-12,15-17,24H,13-14H2,1-2H3/t24-/m0/s1 C09726 cpd06619 MNXM6001 (-)-Epicatechin (-)-Epicatechin C15H14O6 290 ModelSEED 0 1 0 null 0 -158.3 2.42596 12:9.01;20:12.45;21:8.39;6:14.32;13:10.74 2:-6.7;12:-6.08;20:-6.29;6:-3.17;13:-6.03;21:-6.3 null null null Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@@H](Cc2c(c1)O)O PFTAWBLQPZVEMU-UKRRQHHQSA-N HMDB01871 90;18484 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 C09727 CPD-7630 cpd06620 MNXM13419 ent-Epicatechin ent-Epicatechin C15H14O6 290 ModelSEED 0 1 0 null 0 -158.3 2.42596 12:9.01;21:12.45;20:8.39;6:14.32;13:10.74 2:-6.7;12:-6.08;21:-6.29;6:-3.17;13:-6.03;20:-6.3 null null null Oc1cc2O[C@@H](c3ccc(c(c3)O)O)[C@H](Cc2c(c1)O)O PFTAWBLQPZVEMU-ZFWWWQNUSA-N HMDB37954 76125 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m0/s1 C09728 CPD-19100 cpd06621 MNXM41588 alpha-Sinensal alpha-Sinensal C15H22O 218 ModelSEED 0 1 0 null 0 62.31 1.69347 16:-4.17 null null null C=C/C(=C/C/C=C(/CC/C=C(/C=O)\C)\C)/C PFSTYGCNVAVZBK-JQGMZEBDSA-N HMDB13693;HMDB38215 10332 InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,8-9,11-12H,1,6-7,10H2,2-4H3/b13-8+,14-9+,15-11+ C09729 cpd06622 MNXM44173 beta-Sinensal beta-Sinensal C15H22O 218 ModelSEED 0 1 0 null 0 61.65 1.65665 16:-4.17 null null null C=CC(=C)CC/C=C(/CC/C=C(/C=O)\C)\C NOPLRNXKHZRXHT-YFVJMOTDSA-N HMDB35643 10444 InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,9,11-12H,1-2,6-8,10H2,3-4H3/b14-9+,15-11+ C09730 cpd06623 MNXM30289 Epigallocatechin 3-gallate Epigallocatechin 3-gallate C22H18O11 458 ModelSEED 0 1 0 null 0 -319.97 3.7828 15:8.65;33:8.05;24:7.25;31:11.25;22:11.81;18:10.43 15:-6.12;22:-5.9;23:-5.9;32:-6.36;31:-6.36;18:-6.07 null null null Oc1cc(O)c2c(c1)O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O WMBWREPUVVBILR-WIYYLYMNSA-N HMDB03153 4806 InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1 C09731 CPD-15291 cpd06624 MNXM52479 Eriocitrin Eriocitrin C27H32O15 596 ModelSEED 0 1 0 null 0 -434.02 4.42382 15:9.96;41:13.02;28:13.57;24:12.6;35:8.61;36:12.12 24:-3.74;41:-3.74;27:-3.51;38:-3.51;28:-3.49;15:-3.81 null null null O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccc(c(c2)O)O)O[C@@H]([C@H]1O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OMQADRGFMLGFJF-MNPJBKLOSA-N HMDB05811 28709;23944;4831 InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 C09732 cpd06625 MNXM82171 Sirenin Sirenin C15H24O2 236 ModelSEED 0 1 0 null 0 -2.03 2.43854 17:16.64;14:16.83 17:-2.08;14:-2 null null null OC/C(=C/CC[C@]1(C)[C@@H]2[C@H]1C=C(CC2)CO)/C BOEUJLMNWCJKHN-KSMMAEIZSA-N 9164 InChI=1S/C15H24O2/c1-11(9-16)4-3-7-15(2)13-6-5-12(10-17)8-14(13)15/h4,8,13-14,16-17H,3,5-7,9-10H2,1-2H3/b11-4+/t13-,14+,15+/m0/s1 C09733 cpd06626 MNXM105076 Farrerol Farrerol C17H16O5 300 ModelSEED 0 1 0 null 0 -117.07 2.56473 13:12.02;10:15.9;22:9.49;14:8.01 3:-6.77;11:-8.22;14:-6.99;13:-3.74;22:-5.96 null null null Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(C)c(c(c2O)C)O DYHOLQACRGJEHX-ZDUSSCGKSA-N 67897;4981 InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1 C09734 cpd06627 MNXM512066 Fisetinidol Fisetinidol C15H14O5 274 ModelSEED 0 1 0 null 0 -118.82 2.25443 20:12.44;19:8.56;12:9.48;6:14.29 12:-5.98;6:-3.16;2:-6.65;20:-6.29;19:-6.3 null null null Oc1ccc2c(c1)O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O VFZYLYJWCROVLO-DZGCQCFKSA-N 5066 InChI=1S/C15H14O5/c16-10-3-1-8-5-13(19)15(20-14(8)7-10)9-2-4-11(17)12(18)6-9/h1-4,6-7,13,15-19H,5H2/t13-,15+/m0/s1 C09735 cpd06628 MNXM7358 Fisetinin-3,4-diol Fisetinin-3,4-diol C15H14O6 290 ModelSEED 0 1 0 null 0 -158.66 2.32328 6:14.47;9:13.21;20:8.5;13:9.23;21:12.36 13:-6.02;21:-6.29;6:-3.53;9:-3.53;2:-6.74;20:-6.3 null null null Oc1ccc2c(c1)O[C@@H]([C@H]([C@H]2O)O)c1ccc(c(c1)O)O OFZBQQUVMQGHDJ-SOUVJXGZSA-N 5067 InChI=1S/C15H14O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,13-20H/t13-,14-,15+/m0/s1 C09736 cpd06629 MNXM2866 Solavetivone Solavetivone C15H22O 218 ModelSEED 0 1 0 null 0 18.64 3.3261 16:-4.73 null null null O=C1C[C@@H](C)[C@]2(C(=C1)C)CC[C@H](C2)C(=C)C FGCUSSRGQNHZRW-UMVBOHGHSA-N HMDB35657 9192 InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-13H,1,5-6,8-9H2,2-4H3/t12-,13-,15-/m1/s1 C09737 CPD-4721 cpd06630 MNXM83235 T-2 Toxin T-2 Toxin C24H34O9 466 ModelSEED 0 1 0 null 0 10000000 10000000 22:13.42 18:-3.82;30:-7.5;22:-3.49;10:-7.02;6:-6.55;2:-3 null null null CC(CC(=O)O[C@H]1C[C@@]2(COC(=O)C)[C@@H](C=C1C)O[C@H]1[C@@]3([C@]2(C)[C@H](OC(=O)C)[C@H]1O)CO3)C BXFOFFBJRFZBQZ-FHAHJZMBSA-N HMDB36600 9381 InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21+,22+,23+,24+/m0/s1 C09738 CPD-18416 cpd06631 MNXM83856 Tetradymol Tetradymol C15H22O2 234 ModelSEED 0 1 0 null 0 -24.48 6.53752 8:14.12 16:-1.61;8:-3.18 null null null C[C@H]1CCC[C@]2([C@]1(C)Cc1c(C2)occ1C)O YGPYHQDJFQOKLN-GLQYFDAESA-N 9477 InChI=1S/C15H22O2/c1-10-9-17-13-8-15(16)6-4-5-11(2)14(15,3)7-12(10)13/h9,11,16H,4-8H2,1-3H3/t11-,14+,15-/m0/s1 C09739 cpd06632 MNXM30366 Thujopsene Thujopsene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CC[C@]2([C@@]3([C@H]1C3)C(C)(C)CCC2)C WXQGPFZDVCRBME-QEJZJMRPSA-N 9578 InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14-,15-/m0/s1 C09740 cpd06633 MNXM87843 Trichodermin Trichodermin C17H24O4 292 ModelSEED 0 1 0 null 0 10000000 10000000 14:-2.95;2:-3.78;6:-7.01 null null null CC(=O)O[C@@H]1C[C@@H]2[C@]3([C@@]1(C)[C@@]1(C)CCC(=C[C@H]1O2)C)OC3 HNEGCRMUYSKRRR-NWHWRWDZSA-N 9688;552470 InChI=1S/C17H24O4/c1-10-5-6-15(3)12(7-10)21-14-8-13(20-11(2)18)16(15,4)17(14)9-19-17/h7,12-14H,5-6,8-9H2,1-4H3/t12-,13-,14-,15+,16-,17-/m1/s1 C09741 CPD-18439 cpd06634 MNXM113668 Trichothecin Trichothecin C19H24O5 332 ModelSEED 0 1 0 null 0 10000000 10000000 18:18.56 16:-2.95;6:-6.86;23:-5.92;2:-3.77 null null null C/C=C\C(=O)O[C@@H]1C[C@@H]2[C@@]3([C@@]1(C)[C@@]1(C)CC(=O)C(=C[C@H]1O2)C)CO3 LJWZOKOFCBPNAG-HULHSAFCSA-N 69621;9692 InChI=1S/C19H24O5/c1-5-6-16(21)24-14-8-15-19(10-22-19)18(14,4)17(3)9-12(20)11(2)7-13(17)23-15/h5-7,13-15H,8-10H2,1-4H3/b6-5-/t13-,14-,15-,17+,18-,19+/m1/s1 C09742 cpd06635 MNXM113827 Valerenic acid Valerenic acid C15H21O2 233 ModelSEED -1 1 0 null 0 -13.7 1.75647 10:5.06 null null null C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(/C(=O)[O-])\C FEBNTWHYQKGEIQ-SUKRRCERSA-M HMDB30016 68626;9921 InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/p-1/b11-8+/t9-,12+,13-/m1/s1 C09743 CPD-14802 cpd06636 MNXM41603 alpha-Vetivone alpha-Vetivone C15H22O 218 ModelSEED 0 1 0 null 0 40.38 4.01886 14:-4.88 null null null O=C1C[C@@H](C)[C@]2(C(=C1)CCC(=C(C)C)C2)C NIIPDXITZPFFTE-ABAIWWIYSA-N 10339 InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11H,5-7,9H2,1-4H3/t11-,15+/m1/s1 C09744 cpd06637 MNXM44184 beta-Vetivone beta-Vetivone C15H22O 218 ModelSEED 0 1 0 null 0 35.38 3.93553 16:-4.76 null null null O=C1C[C@@H](C)[C@@]2(C(=C1)C)CCC(=C(C)C)C2 ISLOGSAEQNKPGG-DOMZBBRYSA-N 10448 InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12H,5-6,8-9H2,1-4H3/t12-,15+/m1/s1 C09745 cpd06638 MNXM88818 Verrucarin A Verrucarin A C27H34O9 502 ModelSEED 0 1 0 null 0 10000000 10000000 29:12.69 35:-6.46;9:-2.95;4:-3.78;31:-7.59;29:-3.81;19:-7 null null null O=C1/C=C\C=C\C(=O)OCC[C@H]([C@@H](C(=O)OC[C@]23[C@]4([C@H](O1)C[C@H]([C@]14CO1)O[C@@H]3C=C(CC2)C)C)O)C NLUGUZJQJYVUHS-IDXDZYHTSA-N 230243;9968 InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/b6-4+,7-5-/t17-,18-,19-,20-,23+,25-,26-,27+/m1/s1 C09746 cpd06639 MNXM722524 Vomitoxin Vomitoxin C15H20O6 296 ModelSEED 0 1 0 null 0 10000000 10000000 18:15.17;14:14.23;12:19.27;17:12.81 9:-3.82;14:-3.12;18:-2.82;17:-3.69;20:-6.73;2:-3 null null null OC[C@@]12[C@@H](C[CH](C(=O)C1=O)C)O[C@H]1[C@@]3([C@]2(C)C[C@H]1O)CO3 LINOMUASTDIRTM-LZTLOYDTSA-N 10022 InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15-/m1/s1 C09747 cpd06640 MNXM89057 Warburganal Warburganal C15H22O3 250 ModelSEED 0 1 0 null 0 -68.87 3.4604 8:12.34 18:-6.09;8:-3.96;14:-7.99 null null null O=CC1=CC[C@@H]2[C@]([C@@]1(O)C=O)(C)CCCC2(C)C QGMWDUUHVVLHNP-AEGPPILISA-N 10032 InChI=1S/C15H22O3/c1-13(2)7-4-8-14(3)12(13)6-5-11(9-16)15(14,18)10-17/h5,9-10,12,18H,4,6-8H2,1-3H3/t12-,14-,15+/m0/s1 C09748 cpd06641 MNXM166993 alpha-Ylangene alpha-Ylangene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC([CH]1CC[C@]2([CH]3[CH]1[CH]2C(=CC3)C)C)C VLXDPFLIRFYIME-MWHZVNNOSA-N 10341 InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11?,12?,13?,14?,15-/m0/s1 C09749 CPD-8801 cpd06642 MNXM5056 Zingiberene Zingiberene C15H24 204 ModelSEED 0 1 0 null 0 66.18 1.54702 null null null CC(=CCC[C@@H]([C@H]1CC=C(C=C1)C)C)C KKOXKGNSUHTUBV-LSDHHAIUSA-N HMDB36164 10115 InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m0/s1 C09750 CPD-8242 cpd06643 MNXM3996 Garbanzol Garbanzol C15H12O5 272 ModelSEED 0 1 0 null 0 -114.17 2.15163 20:9.47;13:7.39;6:12.64 13:-6.99;2:-6.89;20:-5.96;9:-8.57;6:-3.87 null null null Oc1ccc(cc1)[C@H]1Oc2cc(O)ccc2C(=O)[C@@H]1O VRTGGIJPIYOHGT-LSDHHAIUSA-N 27587;24200;5275 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14-17,19H/t14-,15+/m0/s1 C09751 cpd06644 MNXM55002 Glabranin Glabranin C20H20O4 324 ModelSEED 0 1 0 null 0 -49.49 2.27242 7:15.34;10:11.27;14:7.09 6:-6.88;8:-8.24;14:-7.08;10:-3.81 null null null CC(=CCc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccccc1)O)C DAWSYIQAGQMLFS-SFHVURJKSA-N HMDB32104 5368 InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3/t18-/m0/s1 C09752 cpd06645 MNXM55065 Glepidotin B Glepidotin B C20H19O5 339 ModelSEED -1 1 0 null 0 -80.63 2.47289 16:12.63;13:11.13;14:6.98 4:-6.99;16:-3.89;14:-7.09;13:-3.83;11:-8.74 null null null CC(=CCc1c(O)cc(c2c1O[C@H](c1ccccc1)[C@H](C2=O)O)O)C ATJOIGKHVRPLSM-RBUKOAKNSA-N 5381 InChI=1S/C20H20O5/c1-11(2)8-9-13-14(21)10-15(22)16-17(23)18(24)19(25-20(13)16)12-6-4-3-5-7-12/h3-8,10,18-19,21-22,24H,9H2,1-2H3/t18-,19+/m0/s1 C09753 cpd06646 MNXM55459 Glycyphyllin Glycyphyllin C21H24O9 420 ModelSEED 0 1 0 null 0 -243.68 2.66524 10:8.86;28:13.59;16:7.05;30:9.62;24:14.94;19:12.66 28:-3.47;15:-4.02;19:-3.74;24:-3.51;10:-6.31;30:-5.96 null null null Oc1cc(O)c(c(c1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)C(=O)CCc1ccc(cc1)O GLLUYNRFPAMGQR-PPNXFBDMSA-N 27400;24414;5506 InChI=1S/C21H24O9/c1-10-18(26)19(27)20(28)21(29-10)30-16-9-13(23)8-15(25)17(16)14(24)7-4-11-2-5-12(22)6-3-11/h2-3,5-6,8-10,18-23,25-28H,4,7H2,1H3/t10-,18-,19+,20+,21-/m0/s1 C09754 cpd06647 MNXM4613 Ciratin Ciratin C28H34O15 610 ModelSEED 0 1 0 null 0 -419.37 4.49091 43:13.84;23:13.37;37:9.56;41:12.86;7:12.36;20:10.17 43:-3.47;7:-3.74;41:-3.74;40:-3.51;24:-3.51;23:-3.49 null null null COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O QUQPHWDTPGMPEX-QJBIFVCTSA-N HMDB03265 28775;24530;5682 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 C09755 CPD-7075 cpd06648 MNXM5783 Homoeriodictyol Homoeriodictyol C16H14O6 302 ModelSEED 0 1 0 null 0 -138.64 2.41091 13:7.27;12:11.32;21:9.89;9:15.75 3:-7.04;10:-8.24;12:-3.81;20:-6.4;13:-7.03;21:-5.1 null null null COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O FTODBIPDTXRIGS-ZDUSSCGKSA-N 74960;5753 InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1 C09756 CPD-7071 cpd06649 MNXM39117 7-Hydroxyflavan 7-Hydroxyflavan C15H14O2 226 ModelSEED 0 1 0 null 0 -0.02 2.06793 11:9.53 3:-6.57;11:-5.97 null null null Oc1ccc2c(c1)O[C@@H](CC2)c1ccccc1 KFUMHIDDQQILEL-AWEZNQCLSA-N 2267 InChI=1S/C15H14O2/c16-13-8-6-12-7-9-14(17-15(12)10-13)11-4-2-1-3-5-11/h1-6,8,10,14,16H,7,9H2/t14-/m0/s1 C09757 cpd06650 MNXM57861 Isochamaejasmin Isochamaejasmin C30H22O10 542 ModelSEED 0 1 0 null 0 -224.3 4.49586 26:7.55;33:9.16;25:6.96;22:10.75;40:9.73;1:11.48 33:-5.96;40:-5.96;22:-3.81;19:-3.81;25:-7.03;26:-7.03 null null null Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@H]1[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O RNQBLQALVMHBKH-SQYWJIFTSA-M 5994 InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/p-1/t25-,26+,29+,30- C09758 cpd06651 MNXM58389 Isouvaretin Isouvaretin C23H21O5 377 ModelSEED -1 1 0 null 0 -62.84 3.09193 13:9.03;20:11.47;12:5.59;14:17.32 13:-6.27;12:-7.04;20:-5.9;15:-8.12;4:-6.59 null null null COc1c(C(=O)CCc2ccccc2)c(O)cc(c1Cc1ccccc1O)[O-] WKYGVDYQMIWYES-UHFFFAOYSA-M 6068 InChI=1S/C23H22O5/c1-28-23-17(13-16-9-5-6-10-18(16)24)20(26)14-21(27)22(23)19(25)12-11-15-7-3-2-4-8-15/h2-10,14,24,26-27H,11-13H2,1H3/p-1 C09759 cpd06652 MNXM58971 Kazinol A Kazinol A C25H30O4 394 ModelSEED 0 1 0 null 0 -29.3 2.76525 11:9.55;19:8.33;22:12.17 19:-6.36;22:-6.35;2:-6.58;11:-5.97 null null null CC(=CCc1c(cc(c(c1O)O)CC=C(C)C)[C@@H]1CCc2c(O1)cc(cc2)O)C QXHVECWDOBLWPW-QFIPXVFZSA-N 6118 InChI=1S/C25H30O4/c1-15(2)5-7-18-13-21(20(11-6-16(3)4)25(28)24(18)27)22-12-9-17-8-10-19(26)14-23(17)29-22/h5-6,8,10,13-14,22,26-28H,7,9,11-12H2,1-4H3/t22-/m0/s1 C09760 cpd06653 MNXM59155 Kolaflavanone Kolaflavanone C31H23O12 587 ModelSEED -1 1 0 null 0 -279.91 4.88908 13:6.73;34:9.92;43:9.29;30:7.4;21:11.5;24:10.92 21:-3.82;34:-5.11;27:-3.89;24:-3.83;43:-5.96;30:-7.03 null null null COc1ccc(cc1O)[C@H]1Oc2c(C(=O)[C@@H]1O)c(O)cc(c2[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O GJWXCPDVDRIBKP-CNTBMXMRSA-M 28521;24988;6143 InChI=1S/C31H24O12/c1-41-20-7-4-13(8-16(20)34)30-28(40)27(39)24-19(37)11-18(36)23(31(24)43-30)25-26(38)22-17(35)9-15(33)10-21(22)42-29(25)12-2-5-14(32)6-3-12/h2-11,25,28-30,32-37,40H,1H3/p-1/t25-,28-,29+,30+/m0/s1 C09761 cpd06654 MNXM1025 Liquiritigenin Liquiritigenin C15H12O4 256 ModelSEED 0 1 0 null 0 -74.33 2.11452 9:15.5;12:7.49;19:9.48 12:-6.98;3:-6.77;10:-8.07;19:-5.96 null null null Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2)O FURUXTVZLHCCNA-AWEZNQCLSA-N HMDB29519 136678;28777;25065;42001;6501 InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1 C09762 CPD-3061 cpd06655 MNXM61110 Manniflavanone Manniflavanone C30H22O13 590 ModelSEED 0 1 0 null 0 -342.74 5.02405 34:8.36;30:7.37;42:8.93;21:11.44;13:6.72;24:10.88 21:-3.82;35:-6.29;43:-6.29;24:-3.83;42:-6.3;34:-6.3 null null null Oc1cc(O)c2c(c1)O[C@@H]([C@H](C2=O)c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@H](C2=O)O)O)c1ccc(c(c1)O)O UKRJEVDCOVVSAB-ZLPBPMGLSA-M 27409;25162;6685 InChI=1S/C30H22O13/c31-12-7-17(36)21-20(8-12)42-28(10-1-3-13(32)15(34)5-10)24(25(21)39)22-18(37)9-19(38)23-26(40)27(41)29(43-30(22)23)11-2-4-14(33)16(35)6-11/h1-9,24,27-29,31-38,41H/p-1/t24-,27+,28+,29-/m1/s1 C09763 cpd06656 MNXM38835 6-Methoxyaromadendrin 3-O-acetate 6-Methoxyaromadendrin 3-O-acetate C18H16O8 360 ModelSEED 0 1 0 null 0 -215.93 2.47086 2:12.94;16:11.52;17:7.68;26:9.47 3:-6.98;16:-2.97;26:-5.96;13:-7.49;18:-6.44;17:-6.19 null null null COc1c(O)cc2c(c1O)C(=O)[C@@H]([C@H](O2)c1ccc(cc1)O)OC(=O)C SZKFMAOEZUMSRT-AEFFLSMTSA-N 2210 InChI=1S/C18H16O8/c1-8(19)25-18-15(23)13-12(7-11(21)17(24-2)14(13)22)26-16(18)9-3-5-10(20)6-4-9/h3-7,16,18,20-22H,1-2H3/t16-,18+/m1/s1 C09764 cpd06657 MNXM40460 Agnuside Agnuside C22H26O11 466 ModelSEED 0 1 0 null 0 -309.23 3.25432 33:8.5;25:15.27;13:13.5;24:14.29;12:14.77;9:12.64 9:-3.74;24:-3.02;12:-3.51;13:-3.49;5:-4.03;25:-2.9 null null null OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2C(=C[C@H]3O)COC(=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O AJNRZGCOXRHMEZ-ZDRHXKJUSA-N HMDB36561 2515 InChI=1S/C22H26O10/c23-9-15-17(25)18(26)19(27)22(31-15)32-21-16-11(7-8-29-21)1-2-13(16)10-30-20(28)12-3-5-14(24)6-4-12/h2-8,11,15-19,21-27H,1,9-10H2/t11-,15-,16+,17-,18+,19-,21?,22+/m1/s1 C09765 cpd06658 MNXM40802 Allamandin Allamandin C15H16O7 308 ModelSEED 0 1 0 null 0 10000000 10000000 19:12.08;12:19.85 15:-7.55;13:-6.07;19:-4.08;21:-6.97;9:-4.03 null null null COC(=O)[C@@H]1[C@@H](O)O[C@H]2[C@H]3[C@@H]1C=C[C@@]13OC(=O)/C(=C/C)/[C@@H]1O2 UEOKCUGZTJHPBW-AAKUPCIZSA-N 2592 InChI=1S/C15H16O7/c1-3-6-10-15(22-11(6)16)5-4-7-8(12(17)19-2)13(18)21-14(20-10)9(7)15/h3-5,7-10,13-14,18H,1-2H3/b6-3+/t7-,8-,9-,10+,13+,14+,15+/m1/s1 C09766 cpd06659 MNXM41710 Amarogentin Amarogentin C29H30O13 586 ModelSEED 0 1 0 null 0 -334.23 3.66789 25:13.07;16:10.63;17:8.1;29:14.98;18:9.71;27:14.27 16:-4.37;27:-3.49;23:-4.03;29:-2.9;18:-5.5;25:-3.52 null null null OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@H]([C@H]2C=C)CCOC3=O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c(O)cc(cc1c1cccc(c1)O)O DBOVHQOUSDWAPQ-WTONXPSSSA-N 2622 InChI=1S/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2/t16-,17+,21-,23-,24+,25-,28+,29+/m1/s1 C09767 cpd06660 MNXM42285 Antirrhinoside Antirrhinoside C15H22O10 362 ModelSEED 0 1 0 null 0 -321.41 7.23147 22:12.44;10:14.7;7:12.97;11:13.53;24:14.13;12:15.23 24:-3.59;18:-3.3;22:-3.62;10:-3.51;11:-3.49;12:-2.9 null null null OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@]2(C)O[C@H]2[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O UBAIOTDKPLIEDD-RNCITLLOSA-N 2765 InChI=1S/C15H22O10/c1-14-9-13(22-3-2-15(9,21)10(20)11(14)25-14)24-12-8(19)7(18)6(17)5(4-16)23-12/h2-3,5-13,16-21H,4H2,1H3/t5-,6-,7+,8-,9-,10-,11+,12+,13+,14-,15+/m1/s1 C09768 cpd06661 MNXM10750 Asperuloside Asperuloside C18H22O11 414 ModelSEED 0 1 0 null 0 10000000 10000000 16:15.2;11:12.65;14:14.6;15:13.54 11:-3.74;14:-3.51;5:-6.07;15:-3.49;7:-4.03;16:-2.9 null null null OC[C@H]1O[C@@H](O[C@@H]2OCC3=C4[C-]2C(=C[C@H]4OC3=O)COC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O IBIPGYWNOBGEMH-DILZHRMZSA-N 2881 InChI=1S/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1 C09769 cpd06662 MNXM38863 6-Methoxytaxifolin 6-Methoxytaxifolin C16H14O8 334 ModelSEED 0 1 0 null 0 -217.96 2.65361 23:8.67;8:11.57;14:12.92;24:12.31;15:7.64 24:-6.29;14:-3.89;8:-2.97;13:-6.58;15:-6.19;23:-6.3 null null null COc1c(O)cc2c(c1O)C(=O)[C@@H]([C@H](O2)c1ccc(c(c1)O)O)O FDRYLJGFQYHFHZ-LSDHHAIUSA-N 2213 InChI=1S/C16H14O8/c1-23-16-9(19)5-10-11(13(16)21)12(20)14(22)15(24-10)6-2-3-7(17)8(18)4-6/h2-5,14-15,17-19,21-22H,1H3/t14-,15+/m0/s1 C09770 cpd06663 MNXM102918 Aucubin Aucubin C15H22O9 346 ModelSEED 0 1 0 null 0 -266 3.10491 10:14.66;24:14.23;15:15.49;12:15.04;11:13.49;7:12.64 7:-3.74;24:-3.02;10:-3.51;11:-3.49;15:-2.76;12:-2.9 null null null OCC1=C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O RJWJHRPNHPHBRN-FKVJWERZSA-N HMDB36562 69796;2919 InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15-/m0/s1 C09771 cpd06664 MNXM44629 Boschnialactone Boschnialactone C9H14O2 154 ModelSEED 0 1 0 null 0 -51.89 2.02025 10:-7.04 null null null O=C1OC[C@H]2[C@@H](C1)CC[C@H]2C VGWJUWSHYRJZKH-BWZBUEFSSA-N 3158 InChI=1S/C9H14O2/c1-6-2-3-7-4-9(10)11-5-8(6)7/h6-8H,2-5H2,1H3/t6-,7-,8-/m1/s1 C09772 cpd06665 MNXM103564 Catalpol Catalpol C15H22O10 362 ModelSEED 0 1 0 null 0 -309.65 5.27227 12:15.28;21:14.36;11:13.39;7:12.62;10:14.79;24:13.91 10:-3.51;11:-3.49;24:-3.25;12:-2.9;16:-3.38;21:-3.06 null null null OC[C@@H]1O[C@H](O[C@H]2OC=C[C@H]3[C@@H]2[C@]2(CO)O[C@@H]2[C@@H]3O)[C@H]([C@@H]([C@H]1O)O)O LHDWRKICQLTVDL-PZYDOOQISA-N 69797;3464 InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m1/s1 C09773 cpd06666 MNXM34255 2'-O-Methylodoratol 2'-O-Methylodoratol C18H20O5 316 ModelSEED 0 1 0 null 0 -76.04 2.27582 13:13.42 8:-8.61;22:-5.9;13:-3.49;6:-6.97;14:-6.42 null null null COc1ccc(cc1)C[CH](C(=O)c1ccc(cc1OC)OC)O PQWHNGRYDDJGPN-UHFFFAOYSA-N 847 InChI=1S/C18H20O5/c1-21-13-6-4-12(5-7-13)10-16(19)18(20)15-9-8-14(22-2)11-17(15)23-3/h4-9,11,16,19H,10H2,1-3H3 C09774 cpd06667 MNXM45796 Catalposide Catalposide C22H26O12 482 ModelSEED 0 1 0 null 0 -352.88 5.36163 10:14.75;21:14.24;34:8.49;12:15.26;11:13.49;7:12.64 7:-3.74;10:-3.51;11:-3.49;12:-2.9;16:-3.38;21:-3.06 null null null OC[C@H]1O[C@@H](O[CH]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O UXSACQOOWZMGSE-HWUWICDZSA-N 3465 InChI=1S/C22H26O12/c23-7-12-14(26)15(27)16(28)21(31-12)33-20-13-11(5-6-30-20)17(18-22(13,8-24)34-18)32-19(29)9-1-3-10(25)4-2-9/h1-6,11-18,20-21,23-28H,7-8H2/t11-,12-,13-,14-,15+,16-,17+,18+,20?,21+,22-/m1/s1 C09775 cpd06668 MNXM50574 Didrovaltrate Didrovaltrate C22H32O8 424 ModelSEED 0 1 0 null 0 -250.42 4.47288 17:-7.25;21:-7.74;30:-6.83;10:-6.3;5:-3.26 null null null CC(CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@]12CO1)OC(=O)C)OC(=O)CC(C)C)C PHHROXLDZHUIGO-PNBTUHDLSA-N 4517 InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22-/m1/s1 C09776 cpd06669 MNXM51497 Dolichodial Dolichodial C10H14O2 166 ModelSEED 0 1 0 null 0 -22.55 1.04575 2:16.26 10:-7.17;11:-4.57 null null null O=CC(=C)[C@H]1CC[C@@H]([C@H]1C=O)C BORBLDJNKYHVJP-FXBDTBDDSA-N 4685 InChI=1S/C10H14O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-7,9-10H,2-4H2,1H3/t7-,9+,10+/m0/s1 C09777 cpd06670 MNXM53979 Fulvoplumierin Fulvoplumierin C14H12O4 244 ModelSEED 0 1 0 null 0 -39.82 3.82757 15:-6.77;10:-7.55 null null null C/C=C/C=C/1\C=Cc2c1c(=O)occ2C(=O)OC RFUJEBHESHKXKW-PRKJJMSOSA-N 5188 InChI=1S/C14H12O4/c1-3-4-5-9-6-7-10-11(13(15)17-2)8-18-14(16)12(9)10/h3-8H,1-2H3/b4-3+,9-5+ C09778 cpd06671 MNXM54763 Gardenoside Gardenoside C17H24O11 404 ModelSEED 0 1 0 null 0 -344.17 3.07537 10:13.75;6:13.24;22:12.58;9:14.54;11:15.02;25:15.53 22:-3.47;6:-3.74;9:-3.51;25:-3.05;10:-3.49;11:-2.9 null null null OC[C@H]1O[C@@H](O[C@H]2OC=C(C3=CC[C@]([C-]23)(O)CO)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O XJMPAUZQVRGFRE-HPWCAOHFSA-N 5277 InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9+,10-,11+,12-,13+,15+,16-,17-/m0/s1 C09779 cpd06672 MNXM54850 Genipin Genipin C11H14O5 226 ModelSEED 0 1 0 null 0 -144.94 2.12955 16:15.09;9:12.19 16:-2.76;13:-8.95;8:-6.55;9:-4.03 null null null COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O AZKVWQKMDGGDSV-BCMRRPTOSA-N HMDB35830 5298;94318 InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1 C09780 cpd06673 MNXM54852 Geniposide Geniposide C17H24O10 388 ModelSEED 0 1 0 null 0 -303.42 3.02188 12:14.96;11:13.53;10:14.49;24:15.44;7:12.65 7:-3.74;10:-3.51;11:-3.49;24:-2.76;3:-4.03;12:-2.9 null null null OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=CC3)CO)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O IBFYXTRXDNAPMM-BVTMAQQCSA-N 5299 InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10-,11-,12-,13+,14-,16+,17+/m1/s1 C09781 cpd06674 MNXM11666 Gentiopicrin Gentiopicrin C16H20O9 356 ModelSEED 0 1 0 null 0 -231.1 3.24917 12:15.2;7:12.65;10:14.6;11:13.54 7:-3.74;1:-6.09;10:-3.51;11:-3.49;3:-4.03;12:-2.9 null null null OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=CCOC3=O)/C/2=C\C)[C@@H]([C@H]([C@@H]1O)O)O GRWMIJYPIAUAFL-YAWIJTDMSA-N 5321 InChI=1S/C16H19O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6,10-13,15-20H,1,4-5H2/q-1/t10-,11-,12+,13-,15+,16+/m1/s1 C09782 cpd06675 MNXM55932 Harpagoside Harpagoside C24H30O11 494 ModelSEED 0 1 0 null 0 -312.04 4.23252 7:13.1;11:13.64;12:15.33;24:14.41;10:14.86;19:12.52 24:-3.24;7:-3.74;19:-3.6;10:-3.51;11:-3.49;12:-2.9 null null null OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@](C)(OC(=O)/C=C/c2ccccc2)C[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O KVRQGMOSZKPBNS-FMHLWDFHSA-N 5625 InChI=1S/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3/b8-7+/t14-,15-,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1 C09783 cpd06676 MNXM57680 Ipolamiide Ipolamiide C17H26O11 406 ModelSEED 0 1 0 null 0 -366.49 4.04821 12:15.32;19:12.6;10:14.84;7:13.28;11:13.77;23:14.4 7:-3.74;10:-3.51;19:-3.43;11:-3.49;23:-2.97;12:-2.9 null null null OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@@](C)(O)CC3)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O RWMXKBUPLSNIJL-BHBNKKJBSA-N 5954 InChI=1S/C17H26O11/c1-16(23)3-4-17(24)7(13(22)25-2)6-26-15(12(16)17)28-14-11(21)10(20)9(19)8(5-18)27-14/h6,8-12,14-15,18-21,23-24H,3-5H2,1-2H3/t8-,9-,10+,11-,12-,14+,15+,16+,17+/m1/s1 C09784 cpd06677 MNXM39347 (+)-Iridodial (+)-Iridodial C10H16O2 168 ModelSEED 0 1 0 null 0 -42.14 0.917855 3:15.43 10:-7.33;11:-6.73 null null null O=C[C@@H]([C@H]1CC[C@@H]([C@H]1C=O)C)C OJGPEAXUHQRLNC-CEPLBNANSA-N 25;26;71494 InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8+,9+,10?/m0/s1 C09785;C09804 CPD-15030 cpd06678 MNXM57717 Iridomyrmecin Iridomyrmecin C10H16O2 168 ModelSEED 0 1 0 null 0 -53.88 1.95703 11:-7.07 null null null C[C@H]1CC[C@H]2[C@@H]1COC(=O)[C@H]2C LYEFRAMOOLOUKA-RBXMUDONSA-N 5967 InChI=1S/C10H16O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h6-9H,3-5H2,1-2H3/t6-,7-,8+,9+/m0/s1 C09786 cpd06679 MNXM58126 Isoplumericin Isoplumericin C15H14O6 290 ModelSEED 0 1 0 null 0 10000000 10000000 19:-6.65;15:-7.38;9:-4.14;13:-9.18 null null null COC(=O)C1=C2C=C[C@@]34[C-]2[C@H](OC1)O[C@H]4/C(=C/C)/C(=O)O3 VFXXNAVZODKBIW-SIEBBUFOSA-N 6042 InChI=1S/C15H14O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3-6,8,10-11,14H,1-2H3/b7-3-/t8-,10-,11+,14-,15+/m1/s1 C09787 cpd06680 MNXM62498 Monotropein Monotropein C16H21O11 389 ModelSEED -1 1 0 null 0 -348.32 3.04635 11:13.75;7:13.24;22:12.58;10:14.54;12:15.02;26:4.14 22:-3.47;7:-3.74;10:-3.51;25:-3.05;11:-3.49;12:-2.9 null null null OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](O)(CO)C=C3)C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O HPWWQPXTUDMRBI-NJPMDSMTSA-M HMDB35608 6988 InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/p-1/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1 C09788 cpd06681 MNXM5243 Naringin Naringin C27H32O14 580 ModelSEED 0 1 0 null 0 -394.54 4.31745 32:14.33;22:13.1;34:13.64;41:9.34;12:10.07;29:12.52 34:-3.47;29:-3.74;32:-3.51;26:-3.49;12:-3.81;22:-3.52 null null null OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O DFPMSGMNTNDNHN-ZPHOTFPESA-N HMDB02927 28819;25486;545774;566122;7485 InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 C09789 NARINGIN cpd06682 MNXM30137 (+)-Neomatatabiol (+)-Neomatatabiol C10H18O2 170 ModelSEED 0 1 0 null 0 -56.14 2.06721 11:12.29 10:-3.73;11:-3.99 null null null C[C@@H]1CO[C@@H]([C@H]2[C@@H]1CC[C@@H]2C)O DUQRVHURUWMFMN-CHHOWFRJSA-N 33 InChI=1S/C10H18O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h6-11H,3-5H2,1-2H3/t6-,7+,8+,9+,10-/m0/s1 C09790 cpd06683 MNXM725058 Nepetalactone cis-trans-form Nepetalactone cis-trans-form C10H14O2 166 ModelSEED 0 1 0 null 0 -41.74 1.89785 11:-7.21 null null null C[C@H]1CC[C@H]2[C@@H]1C(=O)OC=C2C ZDKZHVNKFOXMND-NBEYISGCSA-N 7518 InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8+,9+/m0/s1 C09791 CPD-15029 cpd06684 MNXM64445 Nepetalactone trans-cis-form Nepetalactone trans-cis-form C10H14O2 166 ModelSEED 0 1 0 null 0 -41.74 1.89785 11:-7.21 null null null C[C@H]1CC[C@H]2[C@H]1C(=O)OC=C2C ZDKZHVNKFOXMND-ZQARSLAVSA-N 7519 InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8+,9-/m0/s1 C09792 cpd06685 MNXM64262 Narirutin Narirutin C27H32O14 580 ModelSEED 0 1 0 null 0 -394.54 4.31745 39:13.84;12:10.06;23:13.37;41:12.86;19:12.36;30:9.34 39:-3.47;19:-3.74;41:-3.74;22:-3.51;40:-3.51;23:-3.49 null null null Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O HXTFHSYLYXVTHC-AJHDJQPGSA-N HMDB33740 28705;25489;7486 InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 C09793 CPD-7059 cpd06686 MNXM65477 Oleuropein Oleuropein C25H32O13 540 ModelSEED 0 1 0 null 0 -363.79 3.62458 37:8.73;11:13.57;7:12.84;38:12.26;12:15.2;10:14.6 3:-4.04;7:-3.74;38:-6.29;10:-3.51;11:-3.49;12:-2.9 null null null OC[C@H]1O[C@@H](O[C@H]2OC=C(C(=C2CC)CC(=O)OCCc2ccc(c(c2)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O RFWGABANNQMHMZ-AGKURNLASA-N HMDB35872 7747 InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3-/t14-,18+,20+,21-,22+,24+,25-/m0/s1 C09794 CPD-17784 cpd06687 MNXM67471 Paederoside Paederoside C18H22O11S 446 ModelSEED 0 1 0 null 0 10000000 10000000 12:15.2;7:12.65;10:14.6;11:13.54 7:-3.74;10:-3.51;1:-6.07;11:-3.49;3:-4.03;12:-2.9 null null null OC[C@H]1O[C@@H](O[C@@H]2OCC3=C4[C-]2C(=C[C@H]4OC3=O)COC(=O)SC)[C@@H]([C@H]([C@@H]1O)O)O OJISWUQNQQWEND-FCVLBCLDSA-N 7888 InChI=1S/C18H22O11S/c1-30-18(24)26-4-6-2-8-11-7(15(23)27-8)5-25-16(10(6)11)29-17-14(22)13(21)12(20)9(3-19)28-17/h2,5,8-14,16-17,19-22H,3-4H2,1H3/t8-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1 C09795 CPDQT-84 cpd06688 MNXM77119 Plumericin Plumericin C15H14O6 290 ModelSEED 0 1 0 null 0 10000000 10000000 20:-6.65;15:-7.38;9:-4.14;13:-9.18 null null null COC(=O)C1=C2C=C[C@@]34[C-]2[C@H](OC1)O[C@H]4/C(=C\C)/C(=O)O3 VFXXNAVZODKBIW-JKXVGBJFSA-N 8274 InChI=1S/C15H14O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3-6,8,10-11,14H,1-2H3/b7-3+/t8-,10-,11+,14-,15+/m1/s1 C09796 cpd06689 MNXM77121 Plumieride Plumieride C21H26O12 470 ModelSEED 0 1 0 null 0 -366.31 4.48441 33:15.32;20:14.84;31:14.38;28:12.65;32:13.51 23:-4.02;28:-3.74;31:-3.51;32:-3.49;33:-2.9;20:-2.92 null null null OC[C@H]1O[C@@H](O[C@@H]2OCC(=C3[C-]2[C@]2(C=C3)OC(=O)C(=C2)[C@@H](O)C)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O AOPMSFXOYJXDNJ-IRFSQMTFSA-N 8275 InChI=1S/C21H26O12/c1-8(23)10-5-21(33-18(10)28)4-3-9-11(17(27)29-2)7-30-19(13(9)21)32-20-16(26)15(25)14(24)12(6-22)31-20/h3-5,7-9,12-16,19-20,22-26H,6H2,1-2H3/t8-,9+,12+,13+,14+,15-,16+,19-,20-,21+/m0/s1 C09797 cpd06690 MNXM81599 Scandoside methyl ester Scandoside methyl ester C17H24O11 404 ModelSEED 0 1 0 null 0 -343.26 3.13877 26:14.66;13:14.23;3:15.49;28:15.04;27:13.49;23:12.64 23:-3.74;26:-3.51;27:-3.49;13:-3.03;3:-2.76;28:-2.9 null null null OCC1=C[C@H](C2=C(CO[C@H]([C-]12)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(=O)OC)O WSGPLSDARZNMCW-LPGRTNKPSA-N 9046 InChI=1S/C17H24O11/c1-25-15(24)7-5-26-16(10-6(3-18)2-8(20)11(7)10)28-17-14(23)13(22)12(21)9(4-19)27-17/h2,5,8-14,16-23H,3-4H2,1H3/t8-,9-,10-,11+,12-,13+,14-,16+,17+/m1/s1 C09798 cpd06691 MNXM82530 Specionin Specionin C20H26O9 410 ModelSEED 0 1 0 null 0 -260.25 6.86991 29:8.49;9:14.44;11:13.39 13:-4.16;29:-6.06;16:-3.64;11:-3.48;4:-3.14;9:-3.06 null null null CCO[C@H]1O[C@H](OCC)[C@H]2[C@@H](C1)[C@H](OC(=O)c1ccc(cc1)O)[C@H]1[C@]2(CO)O1 MQCIJEYGQHWJFX-VZNPGGIZSA-N 9214 InChI=1S/C20H26O8/c1-3-24-14-9-13-15(19(26-14)25-4-2)20(10-21)17(28-20)16(13)27-18(23)11-5-7-12(22)8-6-11/h5-8,13-17,19,21-22H,3-4,9-10H2,1-2H3/t13-,14+,15-,16+,17+,19+,20-/m1/s1 C09799 cpd06692 MNXM83185 Swertiamarin Swertiamarin C16H22O10 374 ModelSEED 0 1 0 null 0 -293.65 4.15321 7:12.6;12:15.2;11:13.8;10:14.62;19:13.29 19:-3.44;7:-3.74;10:-3.51;11:-3.49;3:-4.03;12:-2.9 null null null C=C[C@H]1[C@@H](OC=C2[C@@]1(O)CCOC2=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O HEYZWPRKKUGDCR-QBXMEVCASA-N 9370 InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1 C09800 CPD-13045 cpd06693 MNXM88684 Valtrate Valtrate C22H30O8 422 ModelSEED 0 1 0 null 0 -235.86 4.38521 18:-7.76;28:-6.85;5:-3.29;11:-6.35;21:-7.27 null null null CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@]12OC1)OC(=O)CC(C)C)OC(=O)CC(C)C BDIAUFOIMFAIPU-KVJIRVJXSA-N HMDB34493 9928 InChI=1S/C22H30O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1 C09801 cpd06694 MNXM88794 Verbenalin Verbenalin C17H24O10 388 ModelSEED 0 1 0 null 0 -312.61 3.00707 12:15.28;14:14.31;11:13.5;7:12.65;10:14.79 3:-4.02;7:-3.74;10:-3.51;11:-3.49;12:-2.9;1:-6.21 null null null OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)CC3=O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O HLXRWTJXGMHOFN-XJSNKYLASA-N 9954 InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1 C09802 cpd06695 MNXM64339 Neoastilbin Neoastilbin C21H22O11 450 ModelSEED 0 1 0 null 0 -315.38 3.32668 20:7.15;18:12.85;24:13.62;31:8.63;32:12.27;16:11.14 24:-3.47;18:-3.74;32:-6.29;22:-3.51;16:-3.83;31:-6.3 null null null Oc1cc(O)c2c(c1)O[C@H]([C@@H](C2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O ZROGCCBNZBKLEL-MFSALPCASA-N 27669;25493;7499 InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20+,21-/m0/s1 C09803 cpd06697 MNXM64361 Neoeriocitrin Neoeriocitrin C27H32O15 596 ModelSEED 0 1 0 null 0 -434.02 4.42382 12:9.96;34:13.67;41:8.61;22:13.16;42:12.19;29:12.7 34:-3.47;29:-3.74;32:-3.51;26:-3.49;12:-3.81;22:-3.52 null null null OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OBKKEZLIABHSGY-DOYQYKRZSA-N 7502 InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 C09805 cpd06698 MNXM7591 Neohesperidin Neohesperidin C28H34O15 610 ModelSEED 0 1 0 null 0 -419.37 4.49091 32:14.31;22:13.1;41:9.56;34:13.64;29:12.52;12:10.17 34:-3.47;29:-3.74;32:-3.51;26:-3.49;12:-3.81;22:-3.52 null null null OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O ARGKVCXINMKCAZ-UZRWAPQLSA-N 59016;7504 InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 C09806 CPD-7074 cpd06699 MNXM65396 Odoratol Odoratol C17H18O5 302 ModelSEED 0 1 0 null 0 -90.69 2.08213 6:7.62;12:13.5 9:-8.29;12:-3.49;6:-6.28;21:-6.01;13:-6.61 null null null COc1ccc(cc1)C[CH](C(=O)c1ccc(cc1O)OC)O PPOABILDHKLUET-UHFFFAOYSA-N 7729 InChI=1S/C17H18O5/c1-21-12-5-3-11(4-6-12)9-16(19)17(20)14-8-7-13(22-2)10-15(14)18/h3-8,10,16,18-19H,9H2,1-2H3 C09807 cpd06700 MNXM74855 Phellamurin Phellamurin C26H30O11 518 ModelSEED 0 1 0 null 0 -287.29 3.36854 37:9.3;15:9.95;28:14.6;25:12.89;29:13.58;18:12.34 25:-3.74;28:-3.51;15:-3.83;29:-3.49;18:-3.88;30:-2.9 null null null OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2CC=C(C)C)O[C@@H]([C@H](C3=O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O GRDZTDZJQRPNCN-YIANMRPHSA-N 8048;66743 InChI=1S/C26H30O11/c1-11(2)3-8-14-16(35-26-23(34)21(32)19(30)17(10-27)36-26)9-15(29)18-20(31)22(33)24(37-25(14)18)12-4-6-13(28)7-5-12/h3-7,9,17,19,21-24,26-30,32-34H,8,10H2,1-2H3/t17-,19-,21+,22+,23-,24-,26-/m1/s1 C09808 cpd06701 MNXM11231 Cyclohex-2,5-diene-1-carboxyl-CoA Cyclohex-2,5-diene-1-carboxyl-CoA C28H39N7O17P3S 870 ModelSEED -3 1 0 null 0 -740.32 3.95736 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=C(NCCSC(=O)[CH]1C=CCC=C1)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O GHVYLQATKJQWLV-TYHXJLICSA-J 27610;23462;4006 InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4-7,14-17,20-22,26,37-38H,3,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,20-,21-,22+,26-/m1/s1 C09809 cpd06702 MNXM11230 Cyclohex-1,4-diene-1-carboxyl-CoA Cyclohex-1,4-diene-1-carboxyl-CoA C28H39N7O17P3S 870 ModelSEED -3 1 0 null 0 -740.29 3.86396 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=C(NCCSC(=O)C1=CCC=CC1)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O WBFPJXYSCWCOLU-TYHXJLICSA-J 28443;23459;4004 InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-4,7,14-15,17,20-22,26,37-38H,5-6,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,20-,21-,22+,26-/m1/s1 C09810 cpd06703 MNXM3956 Cyclohex-1-ene-1-carboxyl-CoA Cyclohex-1-ene-1-carboxyl-CoA C28H41N7O17P3S 872 ModelSEED -3 1 0 null 0 -750.85 3.78005 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=C(NCCSC(=O)C1=CCCCC1)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O YTTZSBMCHSFQSJ-TYHXJLICSA-J 28005;23461;4005;76270 InChI=1S/C28H44N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h6,14-15,17,20-22,26,37-38H,3-5,7-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,20-,21-,22+,26-/m1/s1 C09811 CPD-533 cpd06704 MNXM5472 2-Hydroxycyclohexane-1-carboxyl-CoA 2-Hydroxycyclohexane-1-carboxyl-CoA C28H43N7O18P3S 890 ModelSEED -3 1 0 null 0 -801.28 3.79753 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=C(NCCSC(=O)[CH]1CCCC[CH]1O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O OIFANTIHESWSAR-AZKLLKNGSA-J 28169;1153;19635 InChI=1S/C28H46N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-17,20-22,26,36,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t15?,16?,17-,20-,21-,22+,26-/m1/s1 C09812 CPD-537 cpd06705 MNXM5488 2-Oxocyclohexane-1-carbonyl-CoA 2-Oxocyclohexane-1-carbonyl-CoA C28H41N7O18P3S 888 ModelSEED -3 1 0 null 0 -794.72 3.73014 50:10.83;26:2.01;22:1.46;30:2.62;21:6.72 9:-3.48;17:3.94;8:-9.18 null null null O=C(NCCSC(=O)[CH]1CCCCC1=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O BGLNPJARTQOCKR-OXXAVVHVSA-J 27664;1181;19670 InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-15,17,20-22,26,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t15?,17-,20-,21-,22+,26-/m1/s1 C09813 CPD-554 cpd06706 MNXM3919 Cyanobenzene Cyanobenzene C7H5N 103 ModelSEED 0 1 0 null 0 41.1 4.98197 null null null N#Cc1ccccc1 JFDZBHWFFUWGJE-UHFFFAOYSA-N 27991;22725;3033 InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H C09814 CPD-15582 cpd06707 MNXM5065 Benzamide Benzamide C7H7NO 121 ModelSEED 0 1 0 null 0 -10.61 0.96059 7:14.56 7:-0.85 null null null NC(=O)c1ccccc1 KXDAEFPNCMNJSK-UHFFFAOYSA-N HMDB04461 28179;22701;3021;46351 InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) C09815 CPD-17683 cpd06708 MNXM2471 Benzylsuccinate Benzylsuccinate C11H10O4 206 ModelSEED -2 1 0 null 0 -126.28 0.839998 7:4.25;11:5.77 null null null [O-]C(=O)[C@H](Cc1ccccc1)CC(=O)[O-] GTOFKXZQQDSVFH-UHFFFAOYSA-L HMDB12127 16054;13891;22751;28962;3059;41241;10969;41240;57621;58692 InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/p-2 C09816 bzsucc BENZYLSUCCINATE cpd06709 MNXM2899 Benzylsuccinyl-CoA Benzylsuccinyl-CoA C32H42N7O19P3S 953 ModelSEED -4 1 0 null 0 -825.36 3.65145 30:2.61;58:4.38;26:2.01;22:1.46;21:6.72 17:3.75;9:-3.48;8:-9.18 null null null O=C(NCCSC(=O)[C@H](Cc1ccccc1)CC(=O)[O-])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O KIRGTNPWUTXDFF-PDQACDDGSA-I HMDB12129 10970;3060;57253 InChI=1S/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t19-,20-,24-,25-,26+,30-/m1/s1 C09817 bzsuccoa BENZYLSUCCINYL-COA cpd06710 MNXM4923 E-Phenylitaconyl-CoA E-Phenylitaconyl-CoA C32H40N7O19P3S 951 ModelSEED -4 1 0 null 0 -809.93 3.68703 30:2.61;56:4.3;26:2.01;22:1.46;21:6.72 9:-3.48;17:3.71;8:-9.18 null null null O=C(NCCSC(=O)/C(=C/c1ccccc1)/CC(=O)[O-])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O CIZCKPNGZPENDV-RUCZCKOISA-I HMDB12223 27639;10948;21124;4731;58519 InChI=1S/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/b19-12+/t20-,24-,25-,26+,30-/m1/s1 C09818 phitcoa E-PHENYLITACONYL-COA cpd06711 MNXM91788 (Hydroxymethylphenyl)succinyl-CoA (Hydroxymethylphenyl)succinyl-CoA C32H42N7O20P3S 969 ModelSEED -4 1 0 null 0 -863.4 3.6625 30:2.61;59:4.3;26:2.01;22:1.46;21:6.72 9:-3.48;17:3.71;8:-9.18 null null null O=C(NCCSC(=O)[C@@H]([C@H](c1ccccc1)O)CC(=O)[O-])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O DVSQFPLMOLPRDU-BFUQQYMQSA-I InChI=1S/C32H46N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,23-26,30,43-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t18-,19-,23+,24-,25-,26+,30-/m1/s1 C09819 hmpscoa cpd06712 MNXM5635 Benzoylsuccinyl-CoA Benzoylsuccinyl-CoA C32H40N7O20P3S 967 ModelSEED -4 1 0 null 0 -856.93 3.67449 30:2.6;26:2.01;21:1.46;59:3.6;22:6.72 17:4.19;9:-3.48;8:-9.18 null null null O=C(NCCSC(=O)[C@@H](C(=O)c1ccccc1)CC(=O)[O-])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O SGNPJINSCKFITG-IHEBCORQSA-I 28882;22734;3042 InChI=1S/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,24-26,30,44-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t18?,19-,24-,25-,26+,30-/m1/s1 C09820 BENZOYLSUCCINYL-COA cpd06713 MNXM5572 6-Ketoxycyclohex-1-ene-1-carboxyl-CoA 6-Ketoxycyclohex-1-ene-1-carboxyl-CoA C28H39N7O18P3S 886 ModelSEED -3 1 0 null 0 -785.68 3.75762 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=C(NCCSC(=O)C1=CCCCC1=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O QFOMSXVUILWRSA-TYHXJLICSA-J HMDB12180 28168;20737;2206;76526 InChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,17,20-22,26,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1 C09821 6occhcoa 6-OXOCYCLOHEX-1-ENE-1-CARBONYL-COA cpd06714 MNXM8476 Hexahydrobenzoic acid Hexahydrobenzoic acid C7H11O2 127 ModelSEED -1 1 0 null 0 -62.36 1.25865 7:4.82 null null null [O-]C(=O)C1CCCCC1 NZNMSOFKMUBTKW-UHFFFAOYSA-M HMDB31342 27804;23475;23476;36083;36096;23477;36082;4012 InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)/p-1 C09822 CPD-575 cpd06715 MNXM5111 Cyclohexane-1-carboxyl-CoA Cyclohexane-1-carboxyl-CoA C28H43N7O17P3S 874 ModelSEED -3 1 0 null 0 -761.44 3.7918 26:2.01;22:1.46;30:2.62;38:12.78;23:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=C(NCCSC(=O)C1CCCCC1)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O QRSKGVRHSLILFG-TYHXJLICSA-J 28557;23474;4011;76271 InChI=1S/C28H46N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,3-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,20-,21-,22+,26-/m1/s1 C09823 CPD-577 cpd06716 MNXM6687 2,6-Dihydroxycyclohexane-1-carboxyl-CoA 2,6-Dihydroxycyclohexane-1-carboxyl-CoA C28H43N7O19P3S 906 ModelSEED -3 1 0 null 0 -841.12 3.8356 26:2.01;21:1.46;30:2.62;38:12.78;22:6.72 9:-3.48;17:3.94;8:-9.18;38:-3.77 null null null O=C(NCCSC(=O)[CH]1[CH](O)CCC[CH]1O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O IDVOAQDDLQQSLO-CXCAYBSSSA-J 28576;19399;951 InChI=1S/C28H46N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-16,18,20-22,26,36-37,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-4/t14?,15?,16-,18?,20-,21-,22+,26-/m1/s1 C09824 cpd06717 MNXM6723 6-Oxo-2-hydroxycyclohexane-1-carboxyl-CoA 6-Oxo-2-hydroxycyclohexane-1-carboxyl-CoA C28H41N7O19P3S 904 ModelSEED -3 1 0 null 0 -834.56 3.75226 50:10.98;26:2.01;22:1.46;30:2.62;21:6.72 9:-3.48;17:3.94;8:-9.18 null null null O=C(NCCSC(=O)[CH]1[CH](O)CCCC1=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O XUJOIUADEGVEIA-SOAMHPODSA-J 28011;20746;2227;76527 InChI=1S/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-14,16,18,20-22,26,36,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-4/t14?,16-,18?,20-,21-,22+,26-/m1/s1 C09825 CPD-15900 cpd06718 MNXM4912 Pinobanksin Pinobanksin C15H12O5 272 ModelSEED 0 1 0 null 0 -114.17 2.15163 14:7.17;10:11.16;13:12.64 14:-7.04;13:-3.89;10:-3.83;8:-8.74;5:-6.94 null null null Oc1cc2O[C@H](c3ccccc3)[C@H](C(=O)c2c(c1)O)O SUYJZKRQHBQNCA-LSDHHAIUSA-N 28103;26136;75149;8219 InChI=1S/C15H12O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,14-17,19H/t14-,15+/m0/s1 C09826 CPD-6992 cpd06719 MNXM2889 Pinocembrin Pinocembrin C15H12O4 256 ModelSEED 0 1 0 null 0 -74.33 2.11452 7:15.37;10:11.3;13:7.28 8:-8.23;5:-6.83;10:-3.81;13:-7.03 null null null Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccccc1 URFCJEUYXNAHFI-ZDUSSCGKSA-N 28157;26139;69684;75100;8221 InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1 C09827 CPD-6991 cpd06720 MNXM76642 Pinocembrin 7-rhamnosylglucoside Pinocembrin 7-rhamnosylglucoside C27H32O13 564 ModelSEED 0 1 0 null 0 -355.06 4.24012 32:14.61;26:14.19;12:9.94;34:13.61;22:13.09;29:12.52 34:-3.47;29:-3.74;32:-3.51;26:-3.49;27:-2.9;22:-3.52 null null null OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O UVPBNPUZWAOBQX-AFUJZTQMSA-N 8222 InChI=1S/C27H32O13/c1-11-20(31)22(33)24(35)26(36-11)40-25-23(34)21(32)18(10-28)39-27(25)37-13-7-14(29)19-15(30)9-16(38-17(19)8-13)12-5-3-2-4-6-12/h2-8,11,16,18,20-29,31-35H,9-10H2,1H3/t11-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 C09828 cpd06721 MNXM76907 Piperaduncin B Piperaduncin B C29H30O8 506 ModelSEED 0 1 0 null 0 -179.1 3.15718 32:8.3;17:7.52;16:14.43;18:16.86 36:-6.78;17:-6.29;32:-6.26;9:-6.2;16:-3.05;7:-7.29 null null null COC(=O)c1ccc(c(c1)[C@H]1c2c(OC)cc(c(c2O[C@@H]1C(O)(C)C)C(=O)CCc1ccccc1)O)O KGNWKZGVYSTAOX-HOFKKMOUSA-N 8234 InChI=1S/C29H30O8/c1-29(2,34)27-23(18-14-17(28(33)36-4)11-13-19(18)30)25-22(35-3)15-21(32)24(26(25)37-27)20(31)12-10-16-8-6-5-7-9-16/h5-9,11,13-15,23,27,30,32,34H,10,12H2,1-4H3/t23-,27-/m0/s1 C09829 cpd06722 MNXM101028 Poncirin Poncirin C28H34O14 594 ModelSEED 0 1 0 null 0 -379.89 4.38979 12:9.94;26:14.21;32:14.64;34:13.62;22:13.09;29:12.52 34:-3.47;29:-3.74;32:-3.51;26:-3.49;27:-2.9;22:-3.52 null null null OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NLAWPKPYBMEWIR-SKYQDXIQSA-N HMDB37487 66773;8332 InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 C09830 cpd06723 MNXM37839 5'-Prenylhomoeriodictyol 5'-Prenylhomoeriodictyol C21H22O6 370 ModelSEED 0 1 0 null 0 -113.8 2.65051 13:7.27;22:9.71;7:15.73;10:11.31 5:-7.04;8:-8.24;22:-5.15;10:-3.81;21:-6.4;13:-7.03 null null null COc1cc(cc(c1O)CC=C(C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O UQFQODVSORPELA-KRWDZBQOSA-N InChI=1S/C21H22O6/c1-11(2)4-5-12-6-13(7-19(26-3)21(12)25)17-10-16(24)20-15(23)8-14(22)9-18(20)27-17/h4,6-9,17,22-23,25H,5,10H2,1-3H3/t17-/m0/s1 C09831 cpd06724 MNXM38940 6-Prenylnaringenin 6-Prenylnaringenin C20H20O5 340 ModelSEED 0 1 0 null 0 -88.97 2.42964 25:9.46;9:15.85;8:11.13;14:7.09 10:-8.23;8:-3.86;14:-7.08;5:-6.83;25:-5.96 null null null CC(=CCc1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1ccc(cc1)O)C YHWNASRGLKJRJJ-KRWDZBQOSA-N HMDB37247 27566;20756;2234 InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-18-19(20(14)24)16(23)10-17(25-18)12-4-6-13(21)7-5-12/h3-7,9,17,21-22,24H,8,10H2,1-2H3/t17-/m0/s1 C09832 CPD-7135 cpd06725 MNXM4915 Sakuranetin Sakuranetin C16H14O5 286 ModelSEED 0 1 0 null 0 -99.16 2.25237 21:9.36;7:15.43;10:10.11 5:-7.08;13:-6.28;21:-5.96;10:-3.81;8:-8.39 null null null COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc(cc1)O DJOJDHGQRNZXQQ-AWEZNQCLSA-N HMDB30090 28927;25487;8999 InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 C09833 CPD-7079 cpd06726 MNXM81475 Sanggenon C Sanggenon C C40H35O12 707 ModelSEED -1 1 0 null 0 -262.97 7.79173 20:8.47;25:7.41;52:6.7;34:9.29;51:8.91;17:9.73 24:-6.02;51:-6.02;20:-6.26;17:-6.07;50:-3.91;34:-5.31 null null null CC(=CCC12Oc3cc(O)c(c(c3C(=O)C2(O)Oc2c1ccc(c2)O)O)[C@H]1C=C(C)C[C@@H]([C@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O)C XETHJOZXBVWLLM-QAHMVTMMSA-M 9020 InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/p-1/t25-,26+,33-,39?,40?/m1/s1 C09834 cpd06727 MNXM81476 Sanggenon D Sanggenon D C40H35O12 707 ModelSEED -1 1 0 null 0 -262.97 7.79173 20:8.47;25:7.41;52:6.7;34:9.29;51:8.91;17:9.73 24:-6.02;51:-6.02;20:-6.26;17:-6.07;50:-3.91;34:-5.31 null null null CC(=CCC12Oc3cc(O)c(c(c3C(=O)C2(O)Oc2c1ccc(c2)O)O)[C@@H]1C=C(C)C[C@@H]([C@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O)C XETHJOZXBVWLLM-ZGXWVFFRSA-M 9021 InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/p-1/t25-,26-,33-,39?,40?/m1/s1 C09835 cpd06728 MNXM42783 Ascaridole Ascaridole C10H16O2 168 ModelSEED 0 1 0 null 0 10000000 10000000 10:-7.72 null null null CC(C12CCC(OO1)(C=C2)C)C MGYMHQJELJYRQS-UHFFFAOYSA-N HMDB35766 2866 InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3 C09836 cpd06729 MNXM169980 (1S,2R,4S)-(-)-Bornyl acetate (1S,2R,4S)-(-)-Bornyl acetate C12H20O2 196 ModelSEED 0 1 0 null 0 -80.7 6.18824 14:-7 null null null CC(=O)O[C@@H]1C[CH]2C(C1(C)CC2)(C)C KGEKLUUHTZCSIP-SQLBVSGCSA-N 157 InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9?,10-,12?/m1/s1 C09837 cpd06730 MNXM4148 Car-3-ene Car-3-ene C10H16 136 ModelSEED 0 1 0 null 0 46.02 2.5206 null null null CC1=CC[C@H]2[C@@H](C1)C2(C)C BQOFWKZOCNGFEC-DTWKUNHWSA-N HMDB34697;HMDB35087;HMDB35619 3381;35661 InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m0/s1 C09839 CPD-8765 cpd06731 MNXM45733 Carvacrol Carvacrol C10H14O 150 ModelSEED 0 1 0 null 0 -11.73 1.09973 10:10.42 10:-5.47 null null null CC(c1ccc(c(c1)O)C)C RECUKUPTGUEGMW-UHFFFAOYSA-N HMDB35770 3440 InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3 C09840 cpd06732 MNXM45738 Carvone oxide Carvone oxide C10H14O2 166 ModelSEED 0 1 0 null 0 -27.12 3.70284 7:18.81 3:-3.54;8:-8.62 null null null CC(=C)[C@H]1CC(=O)[C@]2([C@@H](C1)O2)C YGMNGQDLUQECTO-SFGNSQDASA-N 28732;23047;3442 InChI=1S/C10H14O2/c1-6(2)7-4-8(11)10(3)9(5-7)12-10/h7,9H,1,4-5H2,2-3H3/t7-,9+,10-/m0/s1 C09841 cpd06733 MNXM10964 Chrysanthemic acid Chrysanthemic acid C10H15O2 167 ModelSEED -1 1 0 null 0 -37.95 1.79244 8:4.92 null null null CC(=C[C@@H]1[C@H](C1(C)C)C(=O)[O-])C XLOPRKKSAJMMEW-UHFFFAOYSA-M 3680;39100 InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/p-1 C09842 CPD-13662 cpd06734 MNXM46673 Chrysanthenone Chrysanthenone C10H14O 150 ModelSEED 0 1 0 null 0 10000000 10000000 8:-7.58 null null null CC1=CC[CH]2C(=O)[CH]1C2(C)C IECBDTGWSQNQID-UHFFFAOYSA-N 19;3681 InChI=1S/C10H14O/c1-6-4-5-7-9(11)8(6)10(7,2)3/h4,7-8H,5H2,1-3H3 C09843;C11394 cpd06735 MNXM3419 1,8-Cineol 1,8-Cineol C10H18O 154 ModelSEED 0 1 0 null 0 10000000 10000000 2:-3.17 null null null CC12CC[CH](CC1)C(O2)(C)C WEEGYLXZBRQIMU-WAAGHKOSSA-N HMDB04472;HMDB02267 27961;18956;23242;35814;41535;561 InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+ C09844 CPD-4261 cpd06736 MNXM46810 Cinerin I Cinerin I C20H28O3 316 ModelSEED 0 1 0 null 0 -10.46 2.24806 15:18.09 9:-7.41;20:-5.95 null null null C/C=C\CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@H](C1(C)C)C=C(C)C FMTFEIJHMMQUJI-DFKXKMKHSA-N 3706 InChI=1S/C20H28O3/c1-7-8-9-14-13(4)17(11-16(14)21)23-19(22)18-15(10-12(2)3)20(18,5)6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-/t15-,17+,18+/m1/s1 C09845 cpd06737 MNXM46811 Cinerin II Cinerin II C21H28O5 360 ModelSEED 0 1 0 null 0 -87.31 2.40017 15:18.09 25:-6.79;20:-5.9;10:-7.51 null null null C/C=C\CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@H](C1(C)C)/C=C(/C(=O)OC)\C SHCRDCOTRILILT-WOBDGSLYSA-N 3707 InChI=1S/C21H28O5/c1-7-8-9-14-13(3)17(11-16(14)22)26-20(24)18-15(21(18,4)5)10-12(2)19(23)25-6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-,12-10+/t15-,17+,18+/m1/s1 C09846 cpd06738 MNXM3672 Neral Neral C10H16O 152 ModelSEED 0 1 0 null 0 17.34 1.03801 3:16.05 8:-4.06 null null null O=C/C=C(\CCC=C(C)C)/C WTEVQBCEXWBHNA-YFHOEESVSA-N 29020;10483;25502 InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7- C09847 CPD-9762 cpd06739 MNXM5387 (R)-(+)-Citronellal (R)-(+)-Citronellal C10H18O 154 ModelSEED 0 1 0 null 0 -2.91 0.663637 3:16.09 8:-6.95 null null null O=CC[C@@H](CCC=C(C)C)C NEHNMFOYXAPHSD-SNVBAGLBSA-N HMDB35820;HMDB35842 299 InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1 C09848 CPD-12885 cpd06740 MNXM6555 beta-Citronellol beta-Citronellol C10H20O 156 ModelSEED 0 1 0 null 0 -12.39 0.695238 8:17.11 8:-1.88 null null null OCC[C@@H](CCC=C(C)C)C QMVPMAAFGQKVCJ-SNVBAGLBSA-N HMDB35093;HMDB35094 10360 InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m1/s1 C09849 CPD-12877 cpd06741 MNXM40159 Acrifoline Acrifoline C16H23NO2 261 ModelSEED 0 1 0 null 0 10000000 10000000 11:17.89;14:14.86 14:-2.86;4:7.16;19:-7.65 null null null O[C@@H]1C[C@@H]2C(=O)[C@@H](C[C@]34[C@@H]1CCC[NH+]4CCC=C23)C NKDOONPOQHRNLY-DVAKLYJDSA-O 2433 InChI=1S/C16H23NO2/c1-10-9-16-12-4-2-6-17(16)7-3-5-13(16)14(18)8-11(12)15(10)19/h4,10-11,13-14,18H,2-3,5-9H2,1H3/p+1/t10-,11+,13-,14-,16-/m1/s1 C09850 cpd06742 MNXM42162 Annofoline Annofoline C16H25NO2 263 ModelSEED 0 1 0 null 0 10000000 10000000 14:14.88;5:17.92 14:-2.85;4:7.79;19:-7.57 null null null O[C@@H]1C[C@@H]2C(=O)[C@@H](C[C@]34[C@@H]1CCC[NH+]4CCC[C@H]23)C KYIYXWHVYGBAKF-NVWMEEMDSA-O 2741 InChI=1S/C16H25NO2/c1-10-9-16-12-4-2-6-17(16)7-3-5-13(16)14(18)8-11(12)15(10)19/h10-14,18H,2-9H2,1H3/p+1/t10-,11+,12-,13-,14-,16-/m1/s1 C09851 cpd06743 MNXM42165 Annotine Annotine C16H21NO3 275 ModelSEED 0 1 0 null 0 10000000 10000000 8:13.43 20:-7.2;8:-3.49;5:7.47 null null null O=C1O[C@H]2C[C@@H]3C1(C)C[C@]14[C@@H]2CCC[NH+]4CC=C[C@]31O AAZRLGLWPJJDGC-KPYWPBPJSA-O 2743 InChI=1S/C16H21NO3/c1-14-9-15-10-4-2-6-17(15)7-3-5-16(15,19)12(14)8-11(10)20-13(14)18/h3,5,10-12,19H,2,4,6-9H2,1H3/p+1/t10-,11-,12-,14?,15+,16+/m1/s1 C09852 cpd06744 MNXM32155 1,2-Dihydroxymint lactone 1,2-Dihydroxymint lactone C10H14O4 198 ModelSEED 0 1 0 null 0 -113.48 1.66939 1:14.09;8:12.97;13:15.27 14:-6.89;8:-3.56;13:-3.18 null null null O=C1O[C@@H]2C(=C1C)CC[C@@]([C@H]2O)(C)O DIOYTQUSBRSEBD-KHQFGBGNSA-N 507 InChI=1S/C10H14O4/c1-5-6-3-4-10(2,13)8(11)7(6)14-9(5)12/h7-8,11,13H,3-4H2,1-2H3/t7-,8+,10-/m1/s1 C09853 cpd06745 MNXM51096 Diosphenol Diosphenol C10H15O2 167 ModelSEED -1 1 0 null 0 -35.72 1.40015 11:6.68 6:-6.26;11:-6.44 null null null CC([CH]1CC[CH](C(=O)C1=O)C)C QSIMLPCPCXVYDD-UHFFFAOYSA-N 4632 InChI=1S/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6,8,11H,4-5H2,1-3H3 C09854 cpd06746 MNXM42166 Annotinine Annotinine C16H21NO3 275 ModelSEED 0 1 0 null 0 10000000 10000000 4:19.4 7:7.15;20:-7.19;10:-5.88 null null null O=C1O[C@H]2C[C@H]1[C@@]13[CH](C)C[C@@]43[C@@H]2CCC[NH+]4C[C@@H]2[C@H]1O2 MVITYUVPZPGMRM-RLFDSYHXSA-O 2744 InChI=1S/C16H21NO3/c1-8-6-15-9-3-2-4-17(15)7-12-13(19-12)16(8,15)10-5-11(9)20-14(10)18/h8-13H,2-7H2,1H3/p+1/t8?,9-,10-,11-,12-,13-,15+,16+/m1/s1 C09855 cpd06747 MNXM45696 Carolinianine Carolinianine C16H24N2O2 276 ModelSEED 0 1 0 null 0 10000000 10000000 15:14.62 1:6.14;5:-5.81;15:-2.96 null null null CC1=C[C@H]2N3[C@H](C1)C[C@@H]1CCCC(=O)N1[C@H]3CC[C@H]2O YRHGJVCKHYJQQO-JARUQAPTSA-N 3430 InChI=1S/C16H24N2O2/c1-10-7-12-9-11-3-2-4-16(20)18(11)15-6-5-14(19)13(8-10)17(12)15/h8,11-15,19H,2-7,9H2,1H3/t11-,12+,13+,14+,15-/m0/s1 C09856 cpd06748 MNXM53012 Evodone Evodone C10H12O2 164 ModelSEED 0 1 0 null 0 -12.74 2.19135 9:16.03 10:-9.66;4:-3.47 null null null C[C@@H]1CC(=O)c2c(C1)occ2C SMUXTLISYBPIAU-ZCFIWIBFSA-N 4949 InChI=1S/C10H12O2/c1-6-3-8(11)10-7(2)5-12-9(10)4-6/h5-6H,3-4H2,1-2H3/t6-/m1/s1 C09858 cpd06749 MNXM164766 Fenchone Fenchone C10H16O 152 ModelSEED 0 1 0 null 0 10000000 10000000 9:-7.59 null null null O=C1C2(C)CC[CH](C1(C)C)C2 LHXDLQBQYFFVNW-UHFFFAOYSA-N HMDB34985 4999 InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3 C09859;C11387 cpd06750 MNXM46152 Cernuine Cernuine C16H26N2O 262 ModelSEED 0 1 0 null 0 10000000 10000000 5:-5.81;1:6.93 null null null C[C@@H]1C[C@@H]2C[C@@H]3CCCC(=O)N3[C@H]3[NH+]2[C@H](C1)CCC3 IWSJXTCXZSUCNS-BTFPBAQTSA-O HMDB34150 3560 InChI=1S/C16H26N2O/c1-11-8-12-4-2-6-15-17(12)14(9-11)10-13-5-3-7-16(19)18(13)15/h11-15H,2-10H2,1H3/p+1/t11-,12-,13-,14+,15+/m0/s1 C09860 cpd06751 MNXM8650 Geranyl acetate Geranyl acetate C12H20O2 196 ModelSEED 0 1 0 null 0 -28.04 1.137 14:-7 null null null C/C(=C\COC(=O)C)/CCC=C(C)C HIGQPQRQIQDZMP-DHZHZOJOSA-N HMDB35157;HMDB61816 5331;88568 InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+ C09861 CPD-9758 cpd06752 MNXM53140 Fawcettidine Fawcettidine C16H23NO 245 ModelSEED 0 1 0 null 0 10000000 10000000 8:19.26 6:7.63;16:-7.48 null null null C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@]42C(=C1)[N+](CCC3)CCC4 ANHVSCXCALAIQN-IATRGZMQSA-O 4988 InChI=1S/C16H23NO/c1-11-8-12-10-14(18)13-4-2-6-17-7-3-5-16(12,13)15(17)9-11/h9,11-13H,2-8,10H2,1H3/p+1/t11-,12+,13-,16+/m1/s1 C09862 cpd06753 MNXM60144 Linalyl acetate Linalyl acetate C12H20O2 196 ModelSEED 0 1 0 null 0 -31.37 0.987246 13:-7.02 null null null C=C[C@](OC(=O)C)(CCC=C(C)C)C UWKAYLJWKGQEPM-LBPRGKRZSA-N 78334 InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3/t12-/m0/s1 C09863 cpd06754 MNXM53141 Fawcettimine Fawcettimine C16H25NO2 263 ModelSEED 0 1 0 null 0 10000000 10000000 4:18.5;19:12.83 19:-3.75;6:8.6;16:-7.48 null null null C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@]42[C@](C1)(O)[NH+](CCC3)CCC4 ZLMYGBDFISIGLH-WALBABNVSA-O 4989 InChI=1S/C16H25NO2/c1-11-8-12-9-14(18)13-4-2-6-17-7-3-5-15(12,13)16(17,19)10-11/h11-13,19H,2-10H2,1H3/p+1/t11-,12+,13-,15+,16+/m1/s1 C09864 cpd06755 MNXM53394 Flabellidine Flabellidine C18H28N2O 288 ModelSEED 0 1 0 null 0 10000000 10000000 13:-2.44;5:10.01 null null null C[C@@H]1C[C@H]2CC3=C([C@@]4(C1)[C@@H]2CCC[NH2+]4)CCCN3C(=O)C RBQBCMDKPKIDLR-MJXUCMMTSA-O 5068 InChI=1S/C18H28N2O/c1-12-9-14-10-17-16(6-4-8-20(17)13(2)21)18(11-12)15(14)5-3-7-19-18/h12,14-15,19H,3-11H2,1-2H3/p+1/t12-,14+,15-,18-/m1/s1 C09865 cpd06756 MNXM56698 Huperzine B Huperzine B C16H20N2O 256 ModelSEED 0 1 0 null 0 10000000 10000000 13:11.13 13:0.02;5:9.76 null null null CC1=C[C@H]2Cc3c([C@@]4(C1)[C@@H]2CCC[NH2+]4)ccc(=O)[nH]3 YYWGABLTRMRUIT-HWWQOWPSSA-O 5770;43181 InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/p+1/t11-,12+,16+/m0/s1 C09866 cpd06757 MNXM57550 Inundatine Inundatine C16H24NO2 262 ModelSEED 1 1 0 null 0 10000000 10000000 19:14.96;12:18.98 19:-2.82;14:-8.21;4:7.36 null null null C[C@@H]1C[C@H]2CC(=O)[C@]34[C@@]5(C1)[C@@H]2C[CH]4C[NH+]5C[C@@H](C3)O BWBRKWAEVBWZTL-NMJBVOQTSA-O 5945 InChI=1S/C16H23NO2/c1-9-2-10-3-14(19)15-6-12(18)8-17-7-11(15)4-13(10)16(15,17)5-9/h9-13,18H,2-8H2,1H3/p+1/t9-,10+,11?,12-,13-,15+,16-/m1/s1 C09867 cpd06758 MNXM4143 Menthofuran Menthofuran C10H14O 150 ModelSEED 0 1 0 null 0 22.09 2.22805 3:-1.44 null null null C[CH]1CCc2c(C1)occ2C YGWKXXYGDYYFJU-SSDOTTSWSA-N HMDB36089 50542;6750 InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3/t7-/m1/s1 C09868;C18025 CPD-4981 cpd06759 MNXM60443 Lucidine B Lucidine B C30H50N3O 468 ModelSEED 1 1 0 null 0 10000000 10000000 33:9.4;13:7.06;25:0.25 null null null C[C@H]1C[C@H](C[C@@H]2CC[CH]3C(=[NH+]2)C[C@@H]2C[C@@H](C)C[C@H]4[C@@H]2C[C@@H]3C[NH+]4C)[C@H]2[C@@H](C1)N(CCC2)C(=O)C ZGALAVFQYJOLRQ-XLMCSZFMSA-P 6556 InChI=1S/C30H49N3O/c1-18-11-22-16-28-25(23-15-27(22)29(12-18)32(4)17-23)8-7-24(31-28)14-21-10-19(2)13-30-26(21)6-5-9-33(30)20(3)34/h18-19,21-27,29-30H,5-17H2,1-4H3/p+2/t18-,19+,21-,22+,23-,24+,25-,26+,27-,29+,30-/m1/s1 C09869 cpd06760 MNXM12056 Menthyl acetate Menthyl acetate C12H22O2 198 ModelSEED 0 1 0 null 0 -60.76 1.16644 14:-7 null null null C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C)C(C)C XHXUANMFYXWVNG-ADEWGFFLSA-N 104 InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m1/s1 C09870 CPD-5761 cpd06761 MNXM798 Nerol Nerol C10H18O 154 ModelSEED 0 1 0 null 0 9.41 1.02342 8:16.33 8:-2.22 null null null OC/C=C(\CCC=C(C)C)/C GLZPCOQZEFWAFX-JXMROGBWSA-N HMDB05812;HMDB05804;HMDB35155 17447;14297;24219;5329;24221;29452;24220;7523 InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+ C01500;C09871 CPD-7978;GERANIOL cpd06762 MNXM60445 Luciduline Luciduline C13H21NO 207 ModelSEED 0 1 0 null 0 10000000 10000000 9:18.73 15:-7.84;5:8.13 null null null C[C@@H]1C[C@H]2CC(=O)[C@H]3C[C@H]2[C@H](C1)[NH+](C)C3 PISGDLOMGNKHKP-ROHXPCBUSA-O 6557 InChI=1S/C13H21NO/c1-8-3-9-6-13(15)10-5-11(9)12(4-8)14(2)7-10/h8-12H,3-7H2,1-2H3/p+1/t8-,9+,10-,11-,12+/m1/s1 C09872 cpd06763 MNXM3127 beta-Ocimene beta-Ocimene C10H16 136 ModelSEED 0 1 0 null 0 66.2 1.51122 null null null C=C/C(=C/CC=C(C)C)/C IHPKGUQCSIINRJ-CSKARUKUSA-N HMDB30088;HMDB30089 10436;64280;87574 InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+ C09873 CPD-4889;CPD-4903 cpd06764 MNXM60698 Lycocernuine Lycocernuine C16H26N2O2 278 ModelSEED 0 1 0 null 0 10000000 10000000 15:14.65 1:6.77;15:-2.95;5:-5.8 null null null C[C@@H]1C[C@@H]2C[C@@H]3CCCC(=O)N3[C@H]3[NH+]2[C@H](C1)[C@H](O)CC3 IPJWEZOVCXECOG-RBTXIFOQSA-O 6589 InChI=1S/C16H26N2O2/c1-10-7-12-9-11-3-2-4-16(20)18(11)15-6-5-14(19)13(8-10)17(12)15/h10-15,19H,2-9H2,1H3/p+1/t10-,11+,12-,13-,14-,15-/m1/s1 C09874 cpd06765 MNXM30246 (R)-(-)-alpha-Phellandrene (R)-(-)-alpha-Phellandrene C10H16 136 ModelSEED 0 1 0 null 0 38.09 1.43718 null null null CC1=CC[C@@H](C=C1)C(C)C OGLDWXZKYODSOB-SNVBAGLBSA-N HMDB35851 301 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m1/s1 C09875 CPD-18811 cpd06766 MNXM60703 Lycodine Lycodine C16H22N2 242 ModelSEED 0 1 0 null 0 10000000 10000000 5:9.71;15:3.66 null null null C[C@@H]1C[C@H]2Cc3c([C@@]4(C1)[C@@H]2CCC[NH2+]4)cccn3 JJPMUZRSJKMFRK-OQMKEHIESA-O 6591 InChI=1S/C16H22N2/c1-11-8-12-9-15-14(5-2-6-17-15)16(10-11)13(12)4-3-7-18-16/h2,5-6,11-13,18H,3-4,7-10H2,1H3/p+1/t11-,12+,13-,16-/m1/s1 C09876 cpd06767 MNXM146322 (+)-beta-Phellandrene (+)-beta-Phellandrene C10H16 136 ModelSEED 0 1 0 null 0 63.73 2.51113 null null null CC([C@@H]1CCC(=C)C=C1)C LFJQCDVYDGGFCH-SNVBAGLBSA-N HMDB41633;HMDB41634 129;53 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m1/s1 C09877;C11392 CPD-8768;CPD-8769 cpd06768 MNXM60704 Lycofawcine Lycofawcine C18H29NO4 323 ModelSEED 0 1 0 null 0 10000000 10000000 8:13.73;23:14.73 8:-3.33;23:-2.97;4:8.14;21:-7.03 null null null CC(=O)O[C@@H]1C[C@@H]2[C@H](O)[C@H](C[C@]34[C@@H]1CCC[NH+]4CCC[C@]23O)C ZHMNKOPAHVBXQW-HCXPVWKYSA-O 6592 InChI=1S/C18H29NO4/c1-11-10-17-13-5-3-7-19(17)8-4-6-18(17,22)14(16(11)21)9-15(13)23-12(2)20/h11,13-16,21-22H,3-10H2,1-2H3/p+1/t11-,13+,14+,15+,16+,17-,18-/m0/s1 C09878 cpd06769 MNXM60705 Lycoflexine Lycoflexine C17H25NO2 275 ModelSEED 0 1 0 null 0 10000000 10000000 9:18.74 15:-7.4;11:7.04;10:-8.11 null null null C[C@@H]1C[C@H]2CC(=O)[C@]34[C@]2(C(=O)C1)CCC[N@H+](C4)CCC3 SJIMDGIDDDGXLI-OSRSDYAFSA-O 6593 InChI=1S/C17H25NO2/c1-12-8-13-10-14(19)16-4-2-6-18(11-16)7-3-5-17(13,16)15(20)9-12/h12-13H,2-11H2,1H3/p+1/t12-,13+,16+,17-/m1/s1 C09879 cpd06771 MNXM60707 Lyconnotine Lyconnotine C17H25NO3 291 ModelSEED 0 1 0 null 0 10000000 10000000 16:14.86 21:-7.09;16:-2.86;4:6.45 null null null COC(=O)[CH](C[C@]12C3=CC[C@H]([C@H]2CCC[NH+]1CC=C3)O)C YHPKLMGYAYSJRU-UYPCIZBGSA-O 6595 InChI=1S/C17H25NO3/c1-12(16(20)21-2)11-17-13-5-3-9-18(17)10-4-6-14(17)15(19)8-7-13/h3,5,7,12,14-15,19H,4,6,8-11H2,1-2H3/p+1/t12?,14-,15-,17-/m1/s1 C09881 cpd06773 MNXM60711 Lycopodine Lycopodine C16H25NO 247 ModelSEED 0 1 0 null 0 10000000 10000000 3:19.18 14:-7.84;4:7.4 null null null C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@@]4(C1)[C@@H]2CCC[NH+]4CCC3 BCZFSDNVXODRAJ-JTTNIQEDSA-O 6597 InChI=1S/C16H25NO/c1-11-8-12-9-15(18)14-5-3-7-17-6-2-4-13(12)16(14,17)10-11/h11-14H,2-10H2,1H3/p+1/t11-,12+,13-,14-,16-/m1/s1 C09883 cpd06774 MNXM12700 Pinocarvone Pinocarvone C10H14O 150 ModelSEED 0 1 0 null 0 10000000 10000000 11:-4.99 null null null C=C1C(=O)C[CH]2C[CH]1C2(C)C TZDMGBLPGZXHJI-UHFFFAOYSA-N HMDB35761 28996;26138;8220 InChI=1S/C10H14O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-8H,1,4-5H2,2-3H3 C09884 cpd06775 MNXM30142 d-Piperitone d-Piperitone C10H16O 152 ModelSEED 0 1 0 null 0 -6.16 0.883622 6:-4.56 null null null CC1=CC(=O)[C@@H](CC1)C(C)C YSTPAHQEHQSRJD-VIFPVBQESA-N HMDB35737;HMDB35738 41 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3/t9-/m0/s1 C09885 cpd06776 MNXM60919 Magellanine Magellanine C17H25NO2 275 ModelSEED 0 1 0 null 0 10000000 10000000 14:14.9 12:-4.67;19:8.87;14:-2.84 null null null C[NH+]1CC[C@H]2[C@@H](C1)C[C@@]13[C@@H]2[C@@H](O)C[C@@H]1CC(=CC3=O)C ADRPSBGLUHNVOU-INSRFAMQSA-O 6634 InChI=1S/C17H25NO2/c1-10-5-12-7-14(19)16-13-3-4-18(2)9-11(13)8-17(12,16)15(20)6-10/h6,11-14,16,19H,3-5,7-9H2,1-2H3/p+1/t11-,12+,13+,14+,16+,17-/m1/s1 C09886 cpd06777 MNXM76961 Piquerol A Piquerol A C10H14O2 166 ModelSEED 0 1 0 null 0 6.33 2.4419 12:13.99;8:14.65 12:-3.17;8:-3.03 null null null O[C@H]1C=C[C@H]([C@H](C1=C)C(=C)C)O NEMBFIOCFSUBLI-AEJSXWLSSA-N 8244 InChI=1S/C10H14O2/c1-6(2)10-7(3)8(11)4-5-9(10)12/h4-5,8-12H,1,3H2,2H3/t8-,9+,10-/m0/s1 C09887 cpd06778 MNXM61306 Megastachine Megastachine C20H29NO3 331 ModelSEED 0 1 0 null 0 10000000 10000000 24:15.1 22:-7.12;10:8.1;24:-2.76 null null null C[C@@H]1C[C@H]2[C@@H]3OC(=O)[C@H]([C@@H]3[C@@H]3[C@]42C(=C1)[N+](CCC3)CCC4)[C@H](O)C PONWUQDRLFXKSM-GSNPUYSQSA-O 6721 InChI=1S/C20H29NO3/c1-11-9-14-18-17(16(12(2)22)19(23)24-18)13-5-3-7-21-8-4-6-20(13,14)15(21)10-11/h10-14,16-18,22H,3-9H2,1-2H3/p+1/t11-,12-,13-,14+,16+,17+,18+,20-/m1/s1 C09888 cpd06779 MNXM41572 alpha-Obscurine alpha-Obscurine C17H26N2O 274 ModelSEED 0 1 0 null 0 10000000 10000000 14:13.11 5:8.15;14:0.03 null null null C[C@@H]1C[C@H]2CC3=C([C@@]4(C1)[C@@H]2CCC[NH+]4C)CCC(=O)N3 HXJHQEWSHQXRPH-IPJQOSJUSA-O 10322 InChI=1S/C17H26N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h11-13H,3-10H2,1-2H3,(H,18,20)/p+1/t11-,12+,13-,17-/m1/s1 C09889 cpd06780 MNXM44160 beta-Obscurine beta-Obscurine C17H24N2O 272 ModelSEED 0 1 0 null 0 10000000 10000000 14:11.11 5:8.05;14:0.03 null null null C[C@@H]1C[C@H]2Cc3c([C@@]4(C1)[C@@H]2CCC[NH+]4C)ccc(=O)[nH]3 SIQKNJDHWYZFFT-IPJQOSJUSA-O 10435 InChI=1S/C17H24N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,18,20)/p+1/t11-,12+,13-,17-/m1/s1 C09890 cpd06781 MNXM66098 Serratanine B Serratanine B C30H49N3O2 483 ModelSEED 0 1 0 null 0 10000000 10000000 33:13.47 33:-3.47;13:5.98;34:8.98;25:0.26 null null null C[C@H]1C[C@H](C[C@@H]2CC[C@]3(C(=N2)C[C@@H]2C[C@@H](C)C[C@H]4[C@@H]2C[C@@H]3C[NH+]4C)O)[C@H]2[C@@H](C1)N(CCC2)C(=O)C QRIZONDFXOOWTA-MREYPERPSA-O 7849 InChI=1S/C30H49N3O2/c1-18-11-22-15-29-30(35,23-16-26(22)27(12-18)32(4)17-23)8-7-24(31-29)14-21-10-19(2)13-28-25(21)6-5-9-33(28)20(3)34/h18-19,21-28,35H,5-17H2,1-4H3/p+1/t18-,19+,21-,22+,23-,24+,25+,26-,27+,28-,30+/m1/s1 C09891 cpd06782 MNXM75049 Phlegmarine Phlegmarine C16H30N2 250 ModelSEED 0 1 0 null 0 58.67 2.9901 10:10.94;13:10.33 null null null C[C@@H]1C[C@@H](C[C@@H]2CCCC[NH2+]2)[C@@H]2[C@@H](C1)[NH2+]CCC2 HLJWSLBSLJLQBA-LYYZXLFJSA-P 8109 InChI=1S/C16H30N2/c1-12-9-13(11-14-5-2-3-7-17-14)15-6-4-8-18-16(15)10-12/h12-18H,2-11H2,1H3/p+2/t12-,13+,14+,15-,16-/m1/s1 C09892 cpd06783 MNXM1297 Pulegone Pulegone C10H16O 152 ModelSEED 0 1 0 null 0 19.58 2.36228 6:-4.43 null null null C[C@@H]1CCC(=C(C)C)C(=O)C1 NZGWDASTMWDZIW-MRVPVSSYSA-N HMDB61794 35596;18460;8635 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1 C09893 CPD-4942 cpd06784 MNXM79851 Pyrethrin II Pyrethrin II C22H28O5 372 ModelSEED 0 1 0 null 0 -68.81 2.51257 15:18.09 25:-6.79;20:-5.9;10:-7.51 null null null C=C/C=C\CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@H](C1(C)C)/C=C(/C(=O)OC)\C VJFUPGQZSXIULQ-XIGJTORUSA-N 27474;26412;8660 InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1 C09894 CPD-14456 cpd06785 MNXM81568 Sauroxine Sauroxine C17H26N2O 274 ModelSEED 0 1 0 null 0 10000000 10000000 14:13.11 5:8.15;14:0.03 null null null C[C@@H]1C[C@H]2CC3=C([C@@]4(C1)[C@H]2CCC[NH+]4C)CCC(=O)N3 HXJHQEWSHQXRPH-ZOPJHEKZSA-O 9043 InChI=1S/C17H26N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h11-13H,3-10H2,1-2H3,(H,18,20)/p+1/t11-,12+,13+,17-/m1/s1 C09895 cpd06786 MNXM81128 Rotundifolone Rotundifolone C10H14O2 166 ModelSEED 0 1 0 null 0 -11.93 4.27359 1:19.42 3:-3.54;8:-5.53 null null null CC(=C1CC[C@]2([C@@H](C1=O)O2)C)C AKASWINDKIEEBO-ZJUUUORDSA-N HMDB37044 8900 InChI=1S/C10H14O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h9H,4-5H2,1-3H3/t9-,10+/m1/s1 C09896 cpd06787 MNXM81770 Selagine Selagine C15H19N2O 243 ModelSEED 1 1 0 null 0 10000000 10000000 12:11.09 5:8.57;12:0 null null null C/C=C\1/[C@H]2CC(=C[C@]1([NH3+])c1c(C2)[nH]c(=O)cc1)C APLHEOBEIBHCHW-SEQYCRGISA-O 9085 InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-5,8,10H,6-7,16H2,1-2H3,(H,17,18)/p+1/b11-3-/t10-,15+/m0/s1 C09897 cpd06788 MNXM5055 alpha-Terpinene alpha-Terpinene C10H16 136 ModelSEED 0 1 0 null 0 39.67 1.47164 null null null CC1=CC=C(CC1)C(C)C YHQGMYUVUMAZJR-UHFFFAOYSA-N HMDB36995 10334 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3 C09898 CPD-8735 cpd06789 MNXM81910 Serratanidine Serratanidine C16H25NO4 295 ModelSEED 0 1 0 null 0 10000000 10000000 21:15.06;12:13.44;10:15.87;19:14.35 6:6.4;16:-8.09;19:-3.3;21:-3.18;12:-2.99 null null null O[C@H]1C[C@@](C)(O)[C@@H]([C@@H]2[C@@]31CCC[NH+]1[C@@]3(CCC1)C(=O)C2)O YCOAYVRPLHVBDP-YSHXYTTRSA-O 9120 InChI=1S/C16H25NO4/c1-14(21)9-12(19)15-4-2-6-17-7-3-5-16(15,17)11(18)8-10(15)13(14)20/h10,12-13,19-21H,2-9H2,1H3/p+1/t10-,12+,13-,14-,15-,16+/m1/s1 C09899 cpd06790 MNXM5764 gamma-Terpinene gamma-Terpinene C10H16 136 ModelSEED 0 1 0 null 0 44.49 1.41073 null null null CC1=CCC(=CC1)C(C)C YKFLAYDHMOASIY-UHFFFAOYSA-N HMDB05806 10577 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3 C09900 CPD-8736 cpd06791 MNXM81913 Serratine Serratine C16H25NO3 279 ModelSEED 0 1 0 null 0 10000000 10000000 16:14.42;11:17.27;20:15.18 12:-8.09;20:-2.8;3:6.78;16:-2.99 null null null O[C@H]1C[C@@](C)(O)C[C@@H]2[C@@]31CCC[NH+]1[C@@]3(CCC1)C(=O)C2 SWDKDXWGADMDSP-CHUNWDLHSA-O 9121 InChI=1S/C16H25NO3/c1-14(20)9-11-8-12(18)16-5-3-7-17(16)6-2-4-15(11,16)13(19)10-14/h11,13,19-20H,2-10H2,1H3/p+1/t11-,13+,14+,15-,16+/m1/s1 C09901 cpd06792 MNXM3410 (R)-(+)-alpha-Terpineol (R)-(+)-alpha-Terpineol C10H18O 154 ModelSEED 0 1 0 null 0 -10.79 1.01205 5:19.4 5:-0.87 null null null CC1=CC[C@@H](CC1)C(O)(C)C WUOACPNHFRMFPN-SECBINFHSA-N HMDB04043;HMDB36086 128;22469;300 InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1 C09902;C11393;C16772 CPD-14023;CPD-4887 cpd06793 MNXM82626 Spirolucidine Spirolucidine C30H49N3O2 483 ModelSEED 0 1 0 null 0 10000000 10000000 5:17.67 7:8.65;1:6.76;17:0.42;6:-8.01 null null null C[C@H]1C[C@H](C[C@H]2CCC(=O)[C@]3(N2)C[C@@H]2C[C@@H](C)C[C@H]4[C@@H]2C[C@H]3C[NH+]4C)[C@@H]2[C@H](C1)N(CCC2)C(=O)C DOAGKNAZGHOTJU-PALKDTOHSA-O 9240 InChI=1S/C30H49N3O2/c1-18-10-21(25-6-5-9-33(20(3)34)28(25)13-18)14-24-7-8-29(35)30(31-24)16-22-11-19(2)12-27-26(22)15-23(30)17-32(27)4/h18-19,21-28,31H,5-17H2,1-4H3/p+1/t18-,19+,21+,22-,23+,24+,25+,26+,27-,28-,30-/m0/s1 C09903 cpd06794 MNXM103176 Hinokitiol Hinokitiol C10H12O2 164 ModelSEED 0 1 0 null 0 -29.32 1.73277 12:7.35 8:-6.24;12:-6.14 null null null CC(c1cccc(=O)c(c1)O)C FUWUEFKEXZQKKA-UHFFFAOYSA-N HMDB35213 10447;66015 InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12) C09904 cpd06795 MNXM54334 gamma-Thujaplicin gamma-Thujaplicin C10H12O2 164 ModelSEED 0 1 0 null 0 -29.32 1.73277 12:7.43 11:-6.24;12:-6.11 null null null CC(c1ccc(=O)c(cc1)O)C WKEWHSLZDDZONF-UHFFFAOYSA-N 10578 InChI=1S/C10H12O2/c1-7(2)8-3-5-9(11)10(12)6-4-8/h3-7H,1-2H3,(H,11,12) C09905 cpd06796 MNXM725763 Thujone Thujone C10H16O 152 ModelSEED 0 1 0 null 0 -11.66 3.56758 11:-7.42 null null null O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C USMNOWBWPHYOEA-UHFFFAOYSA-N HMDB36115;HMDB41631 50040;9577 InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3 C09906 cpd06797 MNXM39978 Acanthicifoline Acanthicifoline C10H12N2O2 192 ModelSEED 0 1 0 null 0 3.54 2.2143 10:13.43 8:-9.27;12:3.8;10:-0.39 null null null COc1cncc2c1CC(=O)N[CH]2C JSJALGZAHYXCKU-UHFFFAOYSA-N 2374 InChI=1S/C10H12N2O2/c1-6-8-4-11-5-9(14-2)7(8)3-10(13)12-6/h4-6H,3H2,1-2H3,(H,12,13) C09907 cpd06798 MNXM87171 Thymol Thymol C10H14O 150 ModelSEED 0 1 0 null 0 -11.73 1.09973 6:10.59 6:-5.23 null null null Cc1ccc(c(c1)O)C(C)C MGSRCZKZVOBKFT-UHFFFAOYSA-N HMDB01878 27607;27006;43365;9581 InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3 C09908 cpd06799 MNXM87179 Thymyl acetate Thymyl acetate C12H16O2 192 ModelSEED 0 1 0 null 0 -49.18 1.20615 14:-7.14 null null null CC(=O)Oc1cc(C)ccc1C(C)C WFMIUXMJJBBOGJ-UHFFFAOYSA-N 9583 InChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h5-8H,1-4H3 C09909 cpd06800 MNXM10566 Actinidine Actinidine C10H13N 147 ModelSEED 0 1 0 null 0 68.14 2.10482 11:6.58 null null null C[C@H]1CCc2c1cncc2C ZHQQRIUYLMXDPP-ZETCQYMHSA-N 2443 InChI=1S/C10H13N/c1-7-3-4-9-8(2)5-11-6-10(7)9/h5-7H,3-4H2,1-2H3/t7-/m0/s1 C09910 cpd06801 MNXM88473 Umbellulone Umbellulone C10H14O 150 ModelSEED 0 1 0 null 0 -1.07 3.57386 8:-4.87 null null null CC1=CC(=O)[C@@]2([C@H]1C2)C(C)C LTTVJAQLCIHAFV-WCBMZHEXSA-N 9860 InChI=1S/C10H14O/c1-6(2)10-5-8(10)7(3)4-9(10)11/h4,6,8H,5H2,1-3H3/t8-,10+/m0/s1 C09911 cpd06802 MNXM42549 Arenaine Arenaine C11H18N3O 208 ModelSEED 1 1 0 null 0 17.02 3.05373 10:13.02 10:-2.56;11:7.09;1:-2.37 null null null C=CC1(C)CC[C@@H]2N1C(=N)NC(=O)[C@H]2C JICZMZVYTMAXGX-KHSUWTBESA-N HMDB30354 2815 InChI=1S/C11H17N3O/c1-4-11(3)6-5-8-7(2)9(15)13-10(12)14(8)11/h4,7-8H,1,5-6H2,2-3H3,(H2,12,13,15)/t7-,8-,11?/m0/s1 C09912 cpd06803 MNXM88795 Verbenone Verbenone C10H14O 150 ModelSEED 0 1 0 null 0 10000000 10000000 11:-4.73 null null null CC1=CC(=O)[CH]2C[CH]1C2(C)C DCSCXTJOXBUFGB-UHFFFAOYSA-N 78315 InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3 C09913 cpd06804 MNXM43276 Bakankoside Bakankoside C16H23NO8 357 ModelSEED 0 1 0 null 0 -212.88 2.89866 22:15.28;24:13.42;25:14.7;23:12.62;8:14.01 23:-3.74;22:-3.51;24:-3.49;8:-0.4;16:-4.03;25:-2.9 null null null C=C[C@H]1[C@@H](OC=C2[C@H]1CCNC2=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O CYRRHDGXDUVPMO-ZASXJUAOSA-N 2983 InChI=1S/C16H23NO8/c1-2-7-8-3-4-17-14(22)9(8)6-23-15(7)25-16-13(21)12(20)11(19)10(5-18)24-16/h2,6-8,10-13,15-16,18-21H,1,3-5H2,(H,17,22)/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1 C09914 cpd06805 MNXM496730 Boschniakine Boschniakine C10H11NO 161 ModelSEED 0 1 0 null 0 39.84 2.1164 11:5.06;12:-8.78 null null null O=Cc1cncc2c1CC[C@H]2C OPRAONAUWNNOOV-SSDOTTSWSA-N 3157 InChI=1S/C10H11NO/c1-7-2-3-9-8(6-12)4-11-5-10(7)9/h4-7H,2-3H2,1H3/t7-/m1/s1 C09915 cpd06806 MNXM40170 Acrovestone Acrovestone C32H40O8 552 ModelSEED -2 1 0 null 0 -150.63 4.49965 35:16.51;13:7.56;29:6.78;37:5.03;11:9.85;17:11.09 29:-6.49;11:-7.25;37:-7.25;33:-6.62;13:-6.48;17:-6.73 null null null COc1c(CC=C(C)C)c([O-])c(c(c1C(=O)C)O)[CH](c1c(O)c(CC=C(C)C)c(c(c1O)C(=O)C)O)CC(C)C KLFWXYAHGSXKAW-UHFFFAOYSA-L 2440 InChI=1S/C32H42O8/c1-15(2)10-12-20-27(35)23(18(7)33)30(38)25(28(20)36)22(14-17(5)6)26-29(37)21(13-11-16(3)4)32(40-9)24(19(8)34)31(26)39/h10-11,17,22,35-39H,12-14H2,1-9H3/p-2 C09916 cpd06807 MNXM42597 Arnebinol Arnebinol C16H20O2 244 ModelSEED 0 1 0 null 0 10000000 10000000 7:9.71 10:-6.37;7:-5.94 null null null CC1=CCc2cc(OCC(=CCC1)C)ccc2O BSXTWYDVYNXVHH-YKNDAMCPSA-N 2827 InChI=1S/C16H20O2/c1-12-4-3-5-13(2)11-18-15-8-9-16(17)14(10-15)7-6-12/h5-6,8-10,17H,3-4,7,11H2,1-2H3/b12-6+,13-5+ C09917 cpd06808 MNXM43004 Aucuparin Aucuparin C14H14O3 230 ModelSEED 0 1 0 null 0 -25.94 2.0412 15:9.31 15:-5.43;13:-7.09;12:-6.36 null null null COc1cc(cc(c1O)OC)c1ccccc1 KCKBEANTNJGRCV-UHFFFAOYSA-N 2920 InChI=1S/C14H14O3/c1-16-12-8-11(9-13(17-2)14(12)15)10-6-4-3-5-7-10/h3-9,15H,1-2H3 C09918 CPD-14666 cpd06809 MNXM103046 Bergenin Bergenin C14H16O9 328 ModelSEED 0 1 0 null 0 -282.84 2.7012 22:14.28;20:10.34;10:8.27;23:14.99;18:13.09 6:-3.4;20:-5.21;18:-3.5;22:-3.49;10:-5.31;23:-2.9 null null null OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1)O)OC YWJXCIXBAKGUKZ-HJJNZUOJSA-N 69499;3069 InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m1/s1 C09919 cpd06810 MNXM44676 Brazilin Brazilin C16H14O5 286 ModelSEED 0 1 0 null 0 -124.95 4.28724 20:8.65;18:12.55;9:13.89;21:9.38 14:-6.5;18:-6.27;20:-6.29;21:-6;9:-3.35 null null null Oc1ccc2c(c1)OC[C@]1([C@@H]2c2cc(O)c(cc2C1)O)O UWHUTZOCTZJUKC-JKSUJKDBSA-N 3170;91908 InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2/t15-,16+/m0/s1 C09920 cpd06811 MNXM31923 3-Butylidene-7-hydroxyphthalide 3-Butylidene-7-hydroxyphthalide C12H12O3 204 ModelSEED 0 1 0 null 0 -39.1 2.70232 12:9.37 10:-7.15;12:-4.32 null null null CCC/C=C/1\OC(=O)c2c1cccc2O XLFDJKJEYMKLJX-YFHOEESVSA-N 1458 InChI=1S/C12H12O3/c1-2-3-7-10-8-5-4-6-9(13)11(8)12(14)15-10/h4-7,13H,2-3H2,1H3/b10-7- C09921 cpd06812 MNXM47213 Cleomiscosin A Cleomiscosin A C20H18O8 386 ModelSEED 0 1 0 null 0 -184.45 3.63413 20:14.75;27:9.91 11:-6.65;4:-7.66;19:-7.11;20:-2.91;26:-6.16;27:-5.1 null null null OC[C@H]1Oc2c(O[C@@H]1c1ccc(c(c1)OC)O)c(OC)cc1c2oc(=O)cc1 OCBGWPJNUZMLCA-NVXWUHKLSA-N 3740 InChI=1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-20-18-11(4-6-16(23)27-18)8-14(25-2)19(20)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15-,17-/m1/s1 C09922 cpd06813 MNXM48267 Cyperine Cyperine C15H16O4 260 ModelSEED 0 1 0 null 0 -67.05 2.47808 19:9.27;8:8.19 19:-6.02;13:-6.25;8:-6.39;4:-9.04 null null null COc1cc(C)c(c(c1)O)Oc1cc(C)cc(c1)O KXXZLMLLYMPYJE-UHFFFAOYSA-N HMDB33771 4041 InChI=1S/C15H16O4/c1-9-4-11(16)7-13(5-9)19-15-10(2)6-12(18-3)8-14(15)17/h4-8,16-17H,1-3H3 C09923 cpd06814 MNXM48753 Daphneticin Daphneticin C20H18O8 386 ModelSEED 0 1 0 null 0 -184.45 3.63413 18:14.75;26:9.3 4:-7.41;24:-6.15;7:-6.99;26:-5.43;18:-2.91;16:-6.61 null null null OC[C@H]1Oc2c(O[C@@H]1c1cc(OC)c(c(c1)OC)O)ccc1c2oc(=O)cc1 QLFQDIADUIVNRF-CRAIPNDOSA-N 4320 InChI=1S/C20H18O8/c1-24-13-7-11(8-14(25-2)17(13)23)18-15(9-21)27-20-12(26-18)5-3-10-4-6-16(22)28-19(10)20/h3-8,15,18,21,23H,9H2,1-2H3/t15-,18-/m1/s1 C09924 cpd06815 MNXM37905 5,6-Dehydrokawain 5,6-Dehydrokawain C14H12O3 228 ModelSEED 0 1 0 null 0 -16.34 2.03452 10:-8.44;9:-6.21 null null null COc1cc(/C=C/c2ccccc2)oc(=O)c1 DKKJNZYHGRUXBS-BQYQJAHWSA-N HMDB34270 1995 InChI=1S/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+ C09925 cpd06816 MNXM50789 Dihydromethysticin Dihydromethysticin C15H16O5 276 ModelSEED 0 1 0 null 0 -102.72 2.5301 6:-7.07;18:-5.98;19:-8.61;4:-9.34 null null null COC1=CC(=O)O[C@H](C1)CCc1ccc2c(c1)OCO2 RSIWXFIBHXYNFM-NSHDSACASA-N HMDB30791 4573 InChI=1S/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3/t11-/m0/s1 C09926 cpd06817 MNXM52937 Euglobal-Ia1 Euglobal-Ia1 C23H29O5 385 ModelSEED -1 1 0 null 0 -111.44 3.98224 10:6;18:7.95 10:-7.5;5:-6.75;18:-6.48;21:-7.49;19:-8.11 null null null O=Cc1c(O)c(C=O)c2c(c1[O-])[C@H](CC(C)C)[C@@H]1[C@@](O2)(C)C=C[CH](C1)C(C)C GCAXPYWXIWWHHT-OPNYMYKSSA-M HMDB30032 4919 InChI=1S/C23H30O5/c1-12(2)8-15-18-9-14(13(3)4)6-7-23(18,5)28-22-17(11-25)20(26)16(10-24)21(27)19(15)22/h6-7,10-15,18,26-27H,8-9H2,1-5H3/p-1/t14?,15-,18-,23-/m1/s1 C09927 cpd06818 MNXM53489 Flossonol Flossonol C13H16O3 220 ModelSEED 0 1 0 null 0 -57.14 1.62052 8:16.46;12:14.2 9:-7.69;15:-6.29;12:-3.14 null null null COc1cc2[C@@H](O)C[C@H](C(=O)c2cc1C)C UCEGSXPHVOXHBN-KCJUWKMLSA-N 5096 InChI=1S/C13H16O3/c1-7-4-10-9(6-12(7)16-3)11(14)5-8(2)13(10)15/h4,6,8,11,14H,5H2,1-3H3/t8-,11+/m1/s1 C09928 cpd06819 MNXM94974 Garcinol Garcinol C38H49O6 601 ModelSEED -1 1 0 null 0 10000000 10000000 42:5.29;30:12.1;31:7.26 36:-7.58;30:-6.33;31:-7.67;42:-7.04;24:-8.43 null null null CC(=CC[C@]12C(=O)/C(=C(/c3ccc(c(c3)O)O)\O)/C(=O)[C@@](C1=O)(C[C@@H](C(=C)C)CC=C(C)C)C[C@H](C2(C)C)CC=C(C)C)C QDKLRKZQSOQWJQ-SMDXAGPFSA-M 5276 InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-40,42H,7,13,15,18,20-21H2,1-6,8-10H3/p-1/t27-,28+,37+,38-/m0/s1 C09929 cpd06820 MNXM55552 Goniothalenol Goniothalenol C13H12O4 232 ModelSEED 0 1 0 null 0 -87.25 2.25076 5:13.36 11:-7.08;5:-3.52;3:-3.45 null null null O=C1C=C[C@H]2[C@@H](O1)[C@H](O)[C@H](O2)c1ccccc1 ZKIRVBNLJKGIEM-WKSBVSIWSA-N 5522 InChI=1S/C13H12O4/c14-10-7-6-9-13(17-10)11(15)12(16-9)8-4-2-1-3-5-8/h1-7,9,11-13,15H/t9-,11+,12+,13+/m0/s1 C09930 cpd06821 MNXM724789 Haematoxylin Haematoxylin C16H14O6 302 ModelSEED 0 1 0 null 0 -164.43 4.36206 18:12.76;21:8.63;22:12.16;20:9.33;11:13.91 20:-5.42;22:-6.33;18:-6.27;21:-6.29;14:-6.83;11:-3.35 null null null Oc1cc2C[C@@]3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O WZUVPPKBWHMQCE-UHFFFAOYSA-N 51686;5601 InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2 C09931 cpd06822 MNXM55823 Haemocorin Haemocorin C32H34O14 642 ModelSEED 0 1 0 null 0 10000000 10000000 33:14.07;16:8.92;30:12.39;43:14.53;44:13.5;40:12.92 40:-3.74;43:-3.51;44:-3.49;46:-2.9;45:-2.9;33:-3.52 null null null OC[C@H]1O[C@@H](OC2=Cc3cc(OC)c(c4c3c(C2=O)c(cc4)c2ccccc2)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O FNZZYRONWCJZTM-CXWOCMNWSA-N 5602 InChI=1S/C32H34O14/c1-42-17-9-14-10-18(24(36)22-15(13-5-3-2-4-6-13)7-8-16(21(14)22)23(17)35)43-31-29(41)27(39)30(20(12-34)45-31)46-32-28(40)26(38)25(37)19(11-33)44-32/h2-10,19-20,25-35,37-41H,11-12H2,1H3/t19-,20-,25-,26+,27-,28-,29-,30-,31-,32+/m1/s1 C09932 cpd06823 MNXM45419 Cantleyine Cantleyine C11H13NO3 207 ModelSEED 0 1 0 null 0 -48.55 2.15378 14:14.65 13:-7.92;14:-2.95;11:4.15 null null null COC(=O)c1cncc2c1C[C@@H]([C@@H]2C)O MJGLQDXKEOEIFB-LDWIPMOCSA-N 3365 InChI=1S/C11H13NO3/c1-6-8-4-12-5-9(11(14)15-2)7(8)3-10(6)13/h4-6,10,13H,3H2,1-2H3/t6-,10+/m1/s1 C09933 cpd06824 MNXM45774 Cassinine Cassinine C44H51NO17 865 ModelSEED 0 1 0 null 0 10000000 10000000 37:-6.98;29:-6.29;39:-6.69;34:-7.27;4:-3.41;58:2.63 null null null CC[C@@H]1CCC(=O)O[C@H]2[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@]3([C@]4([C@@H]2C)O[C@](COC(=O)c2c1nccc2)(C)[C@@H]([C@H]4OC(=O)c1ccccc1)[C@H]([C@H]3OC(=O)C)OC(=O)C)COC(=O)C DSIMUNJDGBYLQE-NGZMAJMFSA-N 3457 InChI=1S/C44H51NO17/c1-9-28-17-18-31(51)60-34-22(2)44-37(61-40(52)29-14-11-10-12-15-29)32(42(8,62-44)20-55-41(53)30-16-13-19-45-33(28)30)35(56-24(4)47)38(58-26(6)49)43(44,21-54-23(3)46)39(59-27(7)50)36(34)57-25(5)48/h10-16,19,22,28,32,34-39H,9,17-18,20-21H2,1-8H3/t22-,28-,32-,34-,35-,36+,37-,38-,39+,42+,43-,44-/m1/s1 C09934 cpd06825 MNXM45840 Catheduline E2 Catheduline E2 C38H40N2O11 700 ModelSEED 0 1 0 null 0 10000000 10000000 37:3.54;50:2.94;4:-3.22;35:-6.94;29:-7.35;26:-6.47 null null null CC(=O)O[C@H]1C[C@@H](C)[C@]23[C@]([C@H]1OC(=O)C)(COC(=O)c1cccnc1)[C@@H](OC(=O)c1ccccc1)[C@@H]([C@@H](C2)C(O3)(C)C)OC(=O)c1cccnc1 JNJVNIAUYUVQJX-VIUWVPTDSA-N 3471 InChI=1S/C38H40N2O11/c1-22-17-29(47-23(2)41)31(48-24(3)42)37(21-46-33(43)26-13-9-15-39-19-26)32(50-34(44)25-11-7-6-8-12-25)30(28-18-38(22,37)51-36(28,4)5)49-35(45)27-14-10-16-40-20-27/h6-16,19-20,22,28-32H,17-18,21H2,1-5H3/t22-,28+,29+,30-,31+,32+,37+,38+/m1/s1 C09935 cpd06826 MNXM56217 Heritonin Heritonin C16H18O3 258 ModelSEED 0 1 0 null 0 -38.85 2.18971 3:15.12 18:-6.17;14:-7.06 null null null COc1cc2[C@H](C)C[C@H]3C(=C(C)C(=O)O3)c2cc1C CEVWVTGBJBHAMO-CLAHSXSESA-N 5676 InChI=1S/C16H18O3/c1-8-6-14-15(10(3)16(17)19-14)12-5-9(2)13(18-4)7-11(8)12/h5,7-8,14H,6H2,1-4H3/t8-,14+/m1/s1 C09936 cpd06827 MNXM46024 Celapanine Celapanine C30H35NO10 569 ModelSEED 0 1 0 null 0 10000000 10000000 4:-3.28;33:-7.24;30:-6.68;39:3.24;28:-7.97;38:-4.54 null null null CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3ccoc3)[C@]3([C@@]([C@H]1OC(=O)c1cccnc1)(C)[C@H](CC[CH]3C)OC(=O)C)OC2(C)C MHXMEJIEIHJTGN-GTTNOKDOSA-N 3519 InChI=1S/C30H35NO10/c1-16-9-10-21(37-17(2)32)29(6)25(40-26(34)19-8-7-12-31-14-19)23(38-18(3)33)22-24(30(16,29)41-28(22,4)5)39-27(35)20-11-13-36-15-20/h7-8,11-16,21-25H,9-10H2,1-6H3/t16?,21-,22+,23+,24+,25-,29-,30+/m0/s1 C09937 cpd06828 MNXM30065 (+)-8-Hydroxycalamenene (+)-8-Hydroxycalamenene C15H22O 218 ModelSEED 0 1 0 null 0 2.32 1.61443 11:10.63 11:-5.24 null null null CC([C@H]1CC[C@@H](c2c1cc(C)cc2O)C)C FDMKIGKOMRSCAW-NWDGAFQWSA-N 8 InChI=1S/C15H22O/c1-9(2)12-6-5-11(4)15-13(12)7-10(3)8-14(15)16/h7-9,11-12,16H,5-6H2,1-4H3/t11-,12+/m0/s1 C09938 cpd06829 MNXM82839 Strobopinin Strobopinin C16H14O4 270 ModelSEED 0 1 0 null 0 -75.96 2.21511 13:7.65;9:15.38;12:11.58 10:-8.22;3:-6.78;12:-3.79;13:-7.01 null null null O=C1C[C@H](Oc2c1c(O)c(c(c2)O)C)c1ccccc1 INBPQAJYHSJVRY-ZDUSSCGKSA-N 9292 InChI=1S/C16H14O4/c1-9-11(17)7-14-15(16(9)19)12(18)8-13(20-14)10-5-3-2-4-6-10/h2-7,13,17,19H,8H2,1H3/t13-/m0/s1 C09939 cpd06830 MNXM46219 Chaksine Chaksine C22H40N6O4 452 ModelSEED 2 1 0 null 0 10000000 10000000 28:10.58;5:11.18;26:-7.69;8:-7.09;31:-2.89;11:-2.29 null null null C[C@@H]1CCC[C@@H](C(=O)OC[C@@H](CCC[C@@H](C(=O)OC1)[C@@H]1CNC(=[NH2+])N1)C)[C@@H]1CNC(=[NH2+])N1 CGGAHJGHSHWGLE-WJQMWINMSA-P 3569 InChI=1S/C22H38N6O4/c1-13-5-3-7-15(17-9-25-21(23)27-17)20(30)32-12-14(2)6-4-8-16(19(29)31-11-13)18-10-26-22(24)28-18/h13-18H,3-12H2,1-2H3,(H3,23,25,27)(H3,24,26,28)/p+2/t13-,14-,15-,16-,17+,18+/m1/s1 C09940 cpd06831 MNXM56980 Hypercalin B Hypercalin B C33H41O5 517 ModelSEED -1 1 0 null 0 -12.46 2.79434 9:8.01;17:6.21;35:19.87 17:-6.62;35:-0.67;19:-7.82;9:-6.23 null null null CC(=CCC1(CC=C(C)C)C(=C(C[C@@H]2[C@H](CC[C@]2(C)O)C(=C)C)C(=O)/C(=C(/c2ccccc2)\O)/C1=O)[O-])C NTCBJJMOLYDOIE-OKQRBPQJSA-M 5833 InChI=1S/C33H42O5/c1-20(2)13-17-33(18-14-21(3)4)30(36)25(19-26-24(22(5)6)15-16-32(26,7)38)29(35)27(31(33)37)28(34)23-11-9-8-10-12-23/h8-14,24,26,35-36,38H,5,15-19H2,1-4,6-7H3/p-1/t24-,26-,32+/m1/s1 C09941 cpd06832 MNXM58960 Karwinaphthol B Karwinaphthol B C17H20O4 288 ModelSEED 0 1 0 null 0 -77.109 2.81201 8:8.47 17:-3.12;16:-6.1;10:-6.84;8:-6.23 null null null COc1cc2cc3C[C@H](C)O[C@@H](c3c(c2c(c1)OC)O)C DJBNDURQGGCIGN-VHSXEESVSA-N 6114 InChI=1S/C17H20O4/c1-9-5-11-6-12-7-13(19-3)8-14(20-4)16(12)17(18)15(11)10(2)21-9/h6-10,18H,5H2,1-4H3/t9-,10+/m0/s1 C09942 cpd06833 MNXM49043 Dendrobine Dendrobine C16H25NO2 263 ModelSEED 0 1 0 null 0 10000000 10000000 17:-7.39;7:8.13 null null null CC([C@H]1[C@@H]2C(=O)O[C@H]1[C@@H]1[C@@]3([C@H]2CC[C@@H]3C[NH+]1C)C)C RYAHJFGVOCZDEI-UFFNCVEVSA-O 4400 InChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/p+1/t9-,10+,11+,12-,13-,14-,16+/m1/s1 C09943 cpd06834 MNXM58961 Karwinskione Karwinskione C32H32O7 528 ModelSEED 0 1 0 null 0 -132.748 5.18378 17:8.34;39:14.7;31:10.34;35:15.31 20:-6.77;17:-6.17;22:-3.12;31:-3.89;39:-2.88;21:-6.06 null null null COc1cc(OC)c2c(c1)c(c1c(c2)[CH](C)O[CH](C1)C)c1ccc2c(c1O)c(O)c1c(c2)CC(CC1=O)(C)O XFQXBYAOHZIDSQ-UHFFFAOYSA-N 6115 InChI=1S/C32H32O7/c1-15-8-23-21(16(2)39-15)12-22-24(10-19(37-4)11-26(22)38-5)29(23)20-7-6-17-9-18-13-32(3,36)14-25(33)27(18)31(35)28(17)30(20)34/h6-7,9-12,15-16,34-36H,8,13-14H2,1-5H3 C09944 cpd06835 MNXM49113 Deoxynupharidine Deoxynupharidine C15H23NO 233 ModelSEED 0 1 0 null 0 36.65 2.37523 2:8.71;15:-3.45 null null null C[C@H]1CC[C@@H]2[NH+](C1)[C@@H](CC[C@H]2C)c1ccoc1 VACYOTYBTLYIEB-NEBZKDRISA-O 4427 InChI=1S/C15H23NO/c1-11-3-5-14-12(2)4-6-15(16(14)9-11)13-7-8-17-10-13/h7-8,10-12,14-15H,3-6,9H2,1-2H3/p+1/t11-,12+,14-,15-/m0/s1 C09945 cpd06836 MNXM52087 Enicoflavine Enicoflavine C10H13NO4 211 ModelSEED 0 1 0 null 0 -59.23 2.48683 3:13.15;5:13.63 5:-3.44;13:3.15;15:-7.21 null null null C=C[CH](C1(O)CCOC(=O)/C/1=C/N)C=O GBJQPSBGSKNYHV-YVMONPNESA-N 4794 InChI=1S/C10H13NO4/c1-2-7(6-12)10(14)3-4-15-9(13)8(10)5-11/h2,5-7,14H,1,3-4,11H2/b8-5- C09946 cpd06837 MNXM724861 Kawain Kawain C14H14O3 230 ModelSEED 0 1 0 null 0 -18.84 1.48046 9:-6.03;10:-8.72 null null null COC1=CC(=O)O[C@H](C1)/C=C/c1ccccc1 XEAQIWGXBXCYFX-GUOLPTJISA-N 6117;92164 InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+/t12-/m0/s1 C09947 cpd06838 MNXM59157 Kolanone Kolanone C33H41O4 501 ModelSEED -1 1 0 null 0 39.85 2.96154 18:7.92;24:6.16 18:-6.27;24:-6.64;26:-7.82 null null null C/C(=C\C[C@]1(CC=C(C)C)C(=O)C(=C([CH](C1=O)C(=O)c1ccccc1)[O-])CC=C(C)C)/CCC=C(C)C QRKXZTBPUWMKHJ-BAWJEBPFSA-M 6144 InChI=1S/C33H42O4/c1-22(2)12-11-13-25(7)19-21-33(20-18-24(5)6)31(36)27(17-16-23(3)4)30(35)28(32(33)37)29(34)26-14-9-8-10-15-26/h8-10,12,14-16,18-19,35-36H,11,13,17,20-21H2,1-7H3/p-1/b25-19+/t33-/m1/s1 C09948 cpd06839 MNXM53067 Fabianine Fabianine C14H21NO 219 ModelSEED 0 1 0 null 0 31.3 2.19488 15:14.89 4:5.99;15:-2.84 null null null Cc1ccc2c(n1)[C@@H](CC[C@@H]2C)C(O)(C)C ZKWQRKACMGTYMH-JOYOIKCWSA-N 4962 InChI=1S/C14H21NO/c1-9-5-8-12(14(3,4)16)13-11(9)7-6-10(2)15-13/h6-7,9,12,16H,5,8H2,1-4H3/t9-,12+/m0/s1 C09949 cpd06840 MNXM59744 Lapachenole Lapachenole C16H16O2 240 ModelSEED 0 1 0 null 0 -6.389 2.70102 4:-6.95;16:-6.16 null null null COc1cc2C=CC(Oc2c2c1cccc2)(C)C BFGQXXNDFKWDMA-UHFFFAOYSA-N 6376 InChI=1S/C16H16O2/c1-16(2)9-8-11-10-14(17-3)12-6-4-5-7-13(12)15(11)18-16/h4-10H,1-3H3 C09950 cpd06841 MNXM60884 Maclurin Maclurin C13H10O6 262 ModelSEED 0 1 0 null 0 -165.7 2.44219 8:7.41;10:10.03;16:8.86;18:11.83;19:6.78 18:-6.33;6:-7.74;8:-6.32;10:-6.32;19:-7.27;16:-7.03 null null null Oc1cc(O)c(c(c1)O)C(=O)c1ccc(c(c1)O)O XNWPXDGRBWJIES-UHFFFAOYSA-M HMDB32644 6624 InChI=1S/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18H/p-1 C09951 cpd06842 MNXM531915 Methysticin Methysticin C15H14O5 274 ModelSEED 0 1 0 null 0 -85.18 2.60391 6:-7.07;19:-8.61;18:-5.99;4:-9.34 null null null COC1=CC(=O)O[C@H](C1)/C=C/c1ccc2c(c1)OCO2 GTEXBOVBADJOQH-FWEMWIAWSA-N 6895 InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+/t11-/m0/s1 C09952 cpd06843 MNXM106752 Monocerin Monocerin C16H20O6 308 ModelSEED 0 1 0 null 0 -152.22 2.68715 11:9.8 13:-7.17;17:-7.94;11:-3.51;8:-3.22;16:-6.44 null null null CCC[C@H]1C[C@@H]2[C@H](O1)c1cc(OC)c(c(c1C(=O)O2)O)OC VAYQNUBOZLPGDH-OLXJLDBKSA-N 70148;6978 InChI=1S/C16H20O6/c1-4-5-8-6-11-14(21-8)9-7-10(19-2)15(20-3)13(17)12(9)16(18)22-11/h7-8,11,14,17H,4-6H2,1-3H3/t8-,11+,14+/m0/s1 C09953 cpd06844 MNXM64451 Musizin Musizin C13H12O3 216 ModelSEED 0 1 0 null 0 -72.779 2.35127 8:7.5;10:9.42;15:16.5 10:-6.05;16:-7.57;8:-6.37 null null null CC(=O)c1c(C)cc2c(c1O)c(O)ccc2 DMLHPCALHMPJHS-UHFFFAOYSA-N 7520 InChI=1S/C13H12O3/c1-7-6-9-4-3-5-10(15)12(9)13(16)11(7)8(2)14/h3-6,15-16H,1-2H3 C09954 cpd06845 MNXM65252 Ochratoxin A Ochratoxin A C20H17ClNO6 402 ModelSEED -1 1 0 null 0 -156.29 2.32221 11:8.25;22:2.67;16:14.85 16:-4.34;11:-4.58;13:-7.02 null null null C[C@H]1OC(=O)c2c(C1)c(Cl)cc(c2O)C(=O)N[C@H](C(=O)[O-])Cc1ccccc1 RWQKHEORZBHNRI-BMIGLBTASA-M HMDB29399 7719 InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/p-1/t10-,15+/m1/s1 C09955 cpd06846 MNXM65415 Ohioensin-A Ohioensin-A C23H16O5 372 ModelSEED 0 1 0 null 0 10000000 10000000 27:9.36;10:16.36;22:11.65;20:7.22 21:-7.67;20:-7.09;27:-5.99;22:-3.75;8:-6.55 null null null Oc1ccc2c(c1)[C@@H]1Oc3ccccc3[C@@H]3[C@H]1c1c2c(O)cc(c1C(=O)C3)O DBGJQYIYUBGFLT-GQIHDASDSA-N 7732 InChI=1S/C23H16O5/c24-10-5-6-12-14(7-10)23-20-13(11-3-1-2-4-18(11)28-23)8-15(25)21-17(27)9-16(26)19(12)22(20)21/h1-7,9,13,20,23-24,26-27H,8H2/t13-,20+,23+/m1/s1 C09956 cpd06847 MNXM54882 Gentianadine Gentianadine C8H7NO2 149 ModelSEED 0 1 0 null 0 -5.19 2.30462 11:3.18;10:-8.1 null null null O=C1OCCc2c1cncc2 SIIDHCZFMSEKDS-UHFFFAOYSA-N 5314 InChI=1S/C8H7NO2/c10-8-7-5-9-3-1-6(7)2-4-11-8/h1,3,5H,2,4H2 C09957 cpd06848 MNXM65862 Orthosporin Orthosporin C12H12O5 236 ModelSEED 0 1 0 null 0 -141.36 1.78931 14:8.08;17:15.58;12:10.52 10:-7.12;12:-4.37;17:-2.54;14:-6.13 null null null C[C@@H](Cc1oc(=O)c2c(c1)cc(cc2O)O)O XXDAFMSOQNYLBY-LURJTMIESA-N 7795 InChI=1S/C12H12O5/c1-6(13)2-9-4-7-3-8(14)5-10(15)11(7)12(16)17-9/h3-6,13-15H,2H2,1H3/t6-/m0/s1 C09958 cpd06849 MNXM67473 Paeoniflorin Paeoniflorin C23H28O11 480 ModelSEED 0 1 0 null 0 10000000 10000000 24:11.75;34:15.2;29:12.7;32:14.6;33:13.54 29:-3.74;19:-3.63;32:-3.51;24:-4.19;33:-3.49;34:-2.9 null null null OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@@]3(COC(=O)c3ccccc3)[C@@H]3O[C@@]2(C)C[C@]4(O3)O)[C@@H]([C@H]([C@@H]1O)O)O YKRGDOXKVOZESV-WRJNSLSBSA-N 7889 InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1 C09959 cpd06850 MNXM54883 Gentianaine Gentianaine C6H7NO3 141 ModelSEED 0 1 0 null 0 -50.9 2.4345 5:17.04 9:2.49 null null null N/C=C/1\C(=O)CCOC1=O JCVFDMOXFXJTSJ-ONEGZZNKSA-N 5315 InChI=1S/C6H7NO3/c7-3-4-5(8)1-2-10-6(4)9/h3H,1-2,7H2/b4-3+ C09960 cpd06851 MNXM54884 Gentianamine Gentianamine C11H11NO3 205 ModelSEED 0 1 0 null 0 -25.32 2.2873 14:15.21 13:3;12:-8.1;14:-2.71 null null null OC[CH]1COC(=O)c2c1c(C=C)cnc2 PGWRAJMYNMYBFM-UHFFFAOYSA-N 5316 InChI=1S/C11H11NO3/c1-2-7-3-12-4-9-10(7)8(5-13)6-15-11(9)14/h2-4,8,13H,1,5-6H2 C09961 cpd06852 MNXM54894 Gentioflavine Gentioflavine C10H11NO3 193 ModelSEED 0 1 0 null 0 -42.03 2.24282 12:3.33;14:-10 null null null O=CC1=C2CCOC(=O)C2=CN[CH]1C GLNRAZLQBMAROT-UHFFFAOYSA-N 5320 InChI=1S/C10H11NO3/c1-6-9(5-12)7-2-3-14-10(13)8(7)4-11-6/h4-6,11H,2-3H2,1H3 C09962 cpd06853 MNXM77689 Polygonolide Polygonolide C12H12O4 220 ModelSEED 0 1 0 null 0 -92.32 1.90061 11:9.16 13:-7.26;11:-4.37;14:-6.35 null null null COc1cc(O)c2c(c1)c(C)c(oc2=O)C ISJYICQTJIFNAX-UHFFFAOYSA-N 8306 InChI=1S/C12H12O4/c1-6-7(2)16-12(14)11-9(6)4-8(15-3)5-10(11)13/h4-5,13H,1-3H3 C09963 cpd06854 MNXM79786 Purpurogallin Purpurogallin C11H7O5 219 ModelSEED -1 1 0 null 0 -123.74 2.30489 13:13.8;8:9.34;15:5.92;16:7.26 16:-7.34;13:-6.63;10:-8.33;15:-6.74;8:-6.13 null null null [O-]c1cc2cccc(c(=O)c2c(c1O)O)O WDGFFVCWBZVLCE-UHFFFAOYSA-M 8647 InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)/p-1 C09964 cpd06855 MNXM80864 Rhododendrin Rhododendrin C16H24O7 328 ModelSEED 0 1 0 null 0 -203.19 1.83372 23:15.2;18:12.65;21:14.6;22:13.54;10:10.29 18:-3.74;21:-3.51;22:-3.49;10:-5.44;23:-2.9;12:-3.7 null null null OC[C@H]1O[C@@H](O[C@@H](CCc2ccc(cc2)O)C)[C@@H]([C@H]([C@@H]1O)O)O KLLYDTMVSVIJEH-YYMOATHLSA-N 8832 InChI=1S/C16H24O7/c1-9(2-3-10-4-6-11(18)7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,9,12-21H,2-3,8H2,1H3/t9-,12-,13-,14+,15-,16-/m1/s1 C09965 cpd06856 MNXM81035 Robustadial A Robustadial A C23H29O5 385 ModelSEED -1 1 0 null 0 10000000 10000000 23:7.97;22:6.02 28:-8.09;22:-7.5;27:-7.47;3:-6.69;23:-6.48 null null null O=Cc1c2O[C@]3(CC[C@@H]4C[C@H]3C4(C)C)C[C@@H](c2c(c(c1O)C=O)[O-])CC(C)C SULUCYRQUAHFJK-MJDLOBTFSA-M 8880 InChI=1S/C23H30O5/c1-12(2)7-13-9-23(6-5-14-8-17(23)22(14,3)4)28-21-16(11-25)19(26)15(10-24)20(27)18(13)21/h10-14,17,26-27H,5-9H2,1-4H3/p-1/t13-,14-,17+,23+/m0/s1 C09966 cpd06857 MNXM30158 Taxifolin 3-O-acetate Taxifolin 3-O-acetate C17H14O8 346 ModelSEED 0 1 0 null 0 -230.58 2.45239 2:13.24;25:12.32;16:11.08;17:7.15;24:8.63 13:-7.32;17:-7.04;3:-6.68;25:-6.29;16:-3.83;24:-6.3 null null null CC(=O)O[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O NPWRSXJQDKRXOR-SJORKVTESA-N 9416 InChI=1S/C17H14O8/c1-7(18)24-17-15(23)14-12(22)5-9(19)6-13(14)25-16(17)8-2-3-10(20)11(21)4-8/h2-6,16-17,19-22H,1H3/t16-,17+/m1/s1 C09967 cpd06858 MNXM81037 Robustaol A Robustaol A C25H28O9 472 ModelSEED -2 1 0 null 0 -230.25 4.37417 30:8.67;8:7.38;6:3.39;29:17.72;23:10.45;12:5.52 23:-7.07;8:-7.67;30:-7.83;27:-6.55;12:-6.9;6:-8.17 null null null O=Cc1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C(C)C)OC)c(c(c1O)C(=O)CC(C)C)[O-] VQIUVVRPDIFIPV-UHFFFAOYSA-K 8882 InChI=1S/C25H30O9/c1-10(2)7-16(27)17-22(31)14(21(30)15(9-26)24(17)33)8-13-20(29)12(5)25(34-6)18(23(13)32)19(28)11(3)4/h9-11,29-33H,7-8H2,1-6H3/p-3 C09968 cpd06859 MNXM81542 Sarothralin Sarothralin C31H33O8 533 ModelSEED -1 1 0 null 0 -134.98 3.17147 6:7.5;24:6.82;21:4.92;8:8.93 12:-7.97;6:-7.09;24:-6.75;21:-7.19;11:-6.74;8:-6.38 null null null CC(=CCOc1cc(O)c(c(c1C(=O)c1ccccc1)O)C[C-]1C(=O)/C(=C(/C(C)C)\[O-])/C(=O)C(C1=O)(C)C)C FWISFRPDKDPZRN-UHFFFAOYSA-K 9035 InChI=1S/C31H34O8/c1-16(2)12-13-39-22-15-21(32)19(27(35)23(22)26(34)18-10-8-7-9-11-18)14-20-28(36)24(25(33)17(3)4)30(38)31(5,6)29(20)37/h7-12,15,17,32,35,37-38H,13-14H2,1-6H3/p-3 C09969 cpd06860 MNXM83606 Tephrowatsin A Tephrowatsin A C22H26O4 354 ModelSEED 0 1 0 null 0 -25.2 2.43347 10:13.93 10:-3.27;15:-6.05;6:-7.33;8:-6.68 null null null COc1cc(OC)c2c(c1CC=C(C)C)O[C@@H](C[C@H]2O)c1ccccc1 ADIMMCHZVYYGPW-MSOLQXFVSA-N 9443 InChI=1S/C22H26O4/c1-14(2)10-11-16-19(24-3)13-20(25-4)21-17(23)12-18(26-22(16)21)15-8-6-5-7-9-15/h5-10,13,17-18,23H,11-12H2,1-4H3/t17-,18+/m1/s1 C09970 cpd06861 MNXM82857 Stypandrol Stypandrol C26H22O6 430 ModelSEED 0 1 0 null 0 -141.518 5.00761 8:8.7;10:7.13;21:9.49;18:16.19;31:16.8;27:7.71 32:-7.87;8:-6.18;21:-6.18;27:-6.38;10:-6.38;19:-7.27 null null null CC(=O)c1c(C)cc2c(c1O)c(O)c(cc2)c1ccc2c(c1O)c(O)c(c(c2)C)C(=O)C GCLHKQZTLUKUTE-UHFFFAOYSA-N 9294 InChI=1S/C26H22O6/c1-11-9-15-5-7-17(23(29)21(15)25(31)19(11)13(3)27)18-8-6-16-10-12(2)20(14(4)28)26(32)22(16)24(18)30/h5-10,29-32H,1-4H3 C09971 cpd06862 MNXM86867 Theasinensin A Theasinensin A C44H34O22 914 ModelSEED 0 1 0 null 0 -635.9 8.0362 48:11.73;60:8.53;57:7.43;24:6.94;22:11.13;50:7.88 22:-5.9;49:-5.9;23:-5.9;48:-5.9;60:-6.48;57:-6.48 null null null Oc1cc2O[C@@H]([C@@H](Cc2c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1c1c(cc(c(c1O)O)O)[C@H]1Oc2cc(O)cc(c2C[C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O)O YUULFXAQUWEYNP-GXAWFILRSA-N HMDB38360 9518 InChI=1S/C44H34O22/c45-15-5-21(47)17-11-31(65-43(61)13-1-23(49)35(55)24(50)2-13)41(63-29(17)7-15)19-9-27(53)37(57)39(59)33(19)34-20(10-28(54)38(58)40(34)60)42-32(12-18-22(48)6-16(46)8-30(18)64-42)66-44(62)14-3-25(51)36(56)26(52)4-14/h1-10,31-32,41-42,45-60H,11-12H2/t31-,32-,41-,42-/m1/s1 C09972 cpd06863 MNXM87673 Tremulacin Tremulacin C27H28O11 528 ModelSEED 0 1 0 null 0 -284.94 2.5623 9:13.07;35:17.75;12:14.98;38:10.7;11:14.27 11:-3.49;4:-4.11;12:-2.9;14:-6.94;38:-4.68;9:-3.52 null null null OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)C2(O)C=CCCC2=O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1ccccc1 RCKCYCDBDYUIGM-LFMHJWGUSA-N 9657 InChI=1S/C27H28O11/c28-14-19-21(30)22(31)23(38-24(32)16-8-2-1-3-9-16)25(37-19)36-18-11-5-4-10-17(18)15-35-26(33)27(34)13-7-6-12-20(27)29/h1-5,7-11,13,19,21-23,25,28,30-31,34H,6,12,14-15H2/t19-,21-,22+,23-,25-,27?/m1/s1 C09973 cpd06864 MNXM34494 2,4,8-Trihydroxy-1-tetralone 2,4,8-Trihydroxy-1-tetralone C10H10O4 194 ModelSEED 0 1 0 null 0 -108.01 1.51216 12:14.44;14:13.39;10:10.38 14:-3.51;12:-3.17;10:-3.72;8:-8.19 null null null O[CH]1C[CH](O)c2c(C1=O)c(O)ccc2 FHAMKLIXDLEUPK-UHFFFAOYSA-N 901 InChI=1S/C10H10O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-3,7-8,11-13H,4H2 C09974 cpd06865 MNXM34161 2',4',6'-Trihydroxy-3'-formyldihydrochalcone 2',4',6'-Trihydroxy-3'-formyldihydrochalcone C16H13O5 285 ModelSEED -1 1 0 null 0 -103.18 2.34716 9:17.96;6:8.33;8:5.4;14:7.22 8:-7.76;15:-7.28;14:-7.25;6:-6.54;10:-7.96 null null null O=Cc1c([O-])cc(c(c1O)C(=O)CCc1ccccc1)O SDPWTOSPDBDEBQ-UHFFFAOYSA-M 28150;19220;829 InChI=1S/C16H14O5/c17-9-11-13(19)8-14(20)15(16(11)21)12(18)7-6-10-4-2-1-3-5-10/h1-5,8-9,19-21H,6-7H2/p-1 C09975 cpd06866 MNXM88490 Uncinatone Uncinatone C20H22O4 326 ModelSEED 0 1 0 null 0 -72.19 4.36188 11:9.68;12:17.09;16:12.18 18:-6.78;16:-3.71;17:-7.65;11:-5.13 null null null C[C@H]1Cc2c(O1)c(O)c1c(c2O)C(=O)C=C2[C@]1(C)CCC(=C2C)C IQGPVLVWUUPQMQ-FVINQWEUSA-N 9861 InChI=1S/C20H22O4/c1-9-5-6-20(4)13(11(9)3)8-14(21)15-16(20)18(23)19-12(17(15)22)7-10(2)24-19/h8,10,22-23H,5-7H2,1-4H3/t10-,20-/m0/s1 C09976 cpd06867 MNXM88956 Vismione D Vismione D C25H30O5 410 ModelSEED 0 1 0 null 0 -69.429 2.82164 19:7.91;11:15.32;15:14.7;10:10.48 15:-2.88;20:-6.48;19:-6.6;10:-3.88;12:-7.72 null null null C/C(=C\COc1cc(O)c2c(c1)cc1c(c2O)C(=O)CC(C1)(C)O)/CCC=C(C)C KZPCPZBBGCTGCN-LZYBPNLTSA-N 10000 InChI=1S/C25H30O5/c1-15(2)6-5-7-16(3)8-9-30-19-11-17-10-18-13-25(4,29)14-21(27)23(18)24(28)22(17)20(26)12-19/h6,8,10-12,26,28-29H,5,7,9,13-14H2,1-4H3/b16-8+ C09977 cpd06868 MNXM113818 Uvaretin Uvaretin C23H21O5 377 ModelSEED -1 1 0 null 0 -62.84 3.09193 23:11.51;15:8.58;8:5.82;9:17.32 15:-7.04;23:-5.9;6:-6.54;10:-8.12;8:-6.32 null null null COc1cc(O)c(c(c1C(=O)CCc1ccccc1)O)Cc1ccccc1O LQHGGFQNRNEFIG-UHFFFAOYSA-M 9915;66345 InChI=1S/C23H22O5/c1-28-21-14-20(26)17(13-16-9-5-6-10-18(16)24)23(27)22(21)19(25)12-11-15-7-3-2-4-8-15/h2-10,14,24,26-27H,11-13H2,1H3/p-1 C09978 cpd06869 MNXM113965 Xanthochymol Xanthochymol C38H49O6 601 ModelSEED -1 1 0 null 0 10000000 10000000 31:5.29;20:12.1;21:7.26 25:-7.58;20:-6.33;21:-7.67;31:-7.04;14:-8.43 null null null CC(=CC[C@@]12C(=O)/C(=C(/c3ccc(c(c3)O)O)\O)/C(=O)[C@](C1=O)(C[C@H](C(=C)C)CCC(=C)C)C[C@@H](C2(C)C)CC=C(C)C)C ZLMZRAYSIVLUPA-AKAMJVKKSA-M HMDB30608 70327;10063 InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h12,14,16-17,19,27-28,39-40,42H,1,7,11,13,15,18,20-21H2,2-6,8-10H3/p-1/t27-,28+,37+,38-/m1/s1 C09979 cpd06870 MNXM89246 Yangonin Yangonin C15H14O4 258 ModelSEED 0 1 0 null 0 -41.17 2.18786 9:-6.53;11:-8.45;18:-5.92 null null null COc1ccc(cc1)/C=C/c1cc(OC)cc(=O)o1 XLHIYUYCSMZCCC-VMPITWQZSA-N HMDB34144 10089 InChI=1S/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-10H,1-2H3/b8-5+ C09980 cpd06871 MNXM722681 Zearalenone Zearalenone C18H22O5 318 ModelSEED 0 1 0 null 0 10000000 10000000 10:10.63;13:8.19 10:-4.37;23:-7.51;12:-6.84;13:-6.13 null null null C[C@H]1CCCC(=O)CCC/C=C/c2c(C(=O)O1)c(O)cc(c2)O MBMQEIFVQACCCH-QBODLPLBSA-N 10106 InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1 C09981 cpd06872 MNXM40022 Acerosin Acerosin C18H16O8 360 ModelSEED 0 1 0 null 0 -182.53 3.11857 23:9.55;12:16.05;11:12.31;14:7.28 8:-7.36;14:-6.51;24:-6.32;16:-6.84;23:-5.13;11:-2.89 null null null COc1ccc(cc1O)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)[O-] BTMNGQCCCWTUQH-UHFFFAOYSA-M HMDB30812 2382 InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)12-7-10(20)13-14(21)17(24-2)15(22)18(25-3)16(13)26-12/h4-7,19,21-22H,1-3H3/p-1 C09982 cpd06873 MNXM89404 Zinnolide Zinnolide C15H18O5 278 ModelSEED 0 1 0 null 0 -100.77 2.04759 10:11.16;4:17.25 12:-7.36;8:-6.14;10:-4.48;15:-6.75 null null null COc1c(C)c(OCC=C(C)C)cc2c1[CH](O)OC2=O CYYPEFYKFZTPFE-UHFFFAOYSA-N 10118 InChI=1S/C15H18O5/c1-8(2)5-6-19-11-7-10-12(13(18-4)9(11)3)15(17)20-14(10)16/h5,7,15,17H,6H2,1-4H3 C09983 cpd06874 MNXM63252 N-(p-Hydroxyphenethyl)actinidine N-(p-Hydroxyphenethyl)actinidine C18H22NO 268 ModelSEED 1 1 0 null 0 72.83 2.30562 20:10.03 20:-5.46 null null null Oc1ccc(cc1)CC[n+]1cc(C)c2c(c1)[C@@H](C)CC2 CKHCFVWFFIHGMT-ZDUSSCGKSA-O HMDB30347 7102 InChI=1S/C18H21NO/c1-13-3-8-17-14(2)11-19(12-18(13)17)10-9-15-4-6-16(20)7-5-15/h4-7,11-13H,3,8-10H2,1-2H3/p+1/t13-/m0/s1 C09984 cpd06875 MNXM58521 Jasminine Jasminine C11H12N2O3 220 ModelSEED 0 1 0 null 0 -50.11 2.22987 10:13.2 14:-8.09;10:-0.43;12:2.87 null null null COC(=O)c1cncc2c1CC(=O)N[C@H]2C KSMITTDZTTZFML-LURJTMIESA-N 6083 InChI=1S/C11H12N2O3/c1-6-8-4-12-5-9(11(15)16-2)7(8)3-10(14)13-6/h4-6H,3H2,1-2H3,(H,13,14)/t6-/m0/s1 C09985 cpd06876 MNXM80835 Rhexifoline Rhexifoline C11H13NO3 207 ModelSEED 0 1 0 null 0 -48.55 2.15378 15:14.03 15:-3.22;11:3.51;13:-8.1 null null null COC(=O)c1cncc2c1[C@H](O)C[C@H]2C SEQJFRYHSZPDOC-HZGVNTEJSA-N 8826 InChI=1S/C11H13NO3/c1-6-3-9(13)10-7(6)4-12-5-8(10)11(14)15-2/h4-6,9,13H,3H2,1-2H3/t6-,9-/m1/s1 C09986 cpd06877 MNXM10817 beta-Skytanthine beta-Skytanthine C11H21N 167 ModelSEED 0 1 0 null 0 38.75 2.01934 10:10.27 null null null C[NH+]1C[C@@H](C)[C@@H]2[C@@H](C1)[C@@H](C)CC2 HGTMGCDIPYGVKA-ZDCRXTMVSA-O 10445 InChI=1S/C11H21N/c1-8-4-5-10-9(2)6-12(3)7-11(8)10/h8-11H,4-7H2,1-3H3/p+1/t8-,9+,10+,11-/m0/s1 C09987 cpd06878 MNXM83465 Tecomine Tecomine C11H17NO 179 ModelSEED 0 1 0 null 0 23.3 1.59616 3:19.32 11:8.5;12:-5.55 null null null C[NH+]1C[C@H](C)C2=CC(=O)[C@H]([C@@H]2C1)C QGCAKXUASFKRJA-NRPADANISA-O 9424 InChI=1S/C11H17NO/c1-7-5-12(3)6-10-8(2)11(13)4-9(7)10/h4,7-8,10H,5-6H2,1-3H3/p+1/t7-,8-,10-/m0/s1 C09988 cpd06879 MNXM83466 Tecostanine Tecostanine C11H21NO 183 ModelSEED 0 1 0 null 0 2.52 2.01046 12:15.42 11:9.75;12:-2.61 null null null OC[CH]1C[NH+](C)C[CH]2[CH]1CC[CH]2C CRVXJVHSLVEDRI-UHFFFAOYSA-O 9425 InChI=1S/C11H21NO/c1-8-3-4-10-9(7-13)5-12(2)6-11(8)10/h8-11,13H,3-7H2,1-2H3/p+1 C09989 cpd06880 MNXM87000 Thiobinupharidine Thiobinupharidine C30H42N2O2S 494 ModelSEED 0 1 0 null 0 70.22 7.83566 29:-3.09;35:-3.69;14:8.17;7:7.51 null null null C[C@@H]1CC[C@H]([NH+]2[C@H]1CC[C@]1(C2)CS[C@]2(C1)CC[C@@H]1[NH+](C2)[C@@H](CC[C@H]1C)c1cocc1)c1cocc1 WBMOHCBEBDKSBI-JYZUVFRYSA-P 9548 InChI=1S/C30H42N2O2S/c1-21-3-5-27(23-9-13-33-15-23)31-18-29(11-7-25(21)31)17-30(35-20-29)12-8-26-22(2)4-6-28(32(26)19-30)24-10-14-34-16-24/h9-10,13-16,21-22,25-28H,3-8,11-12,17-20H2,1-2H3/p+2/t21-,22-,25+,26+,27+,28+,29+,30+/m1/s1 C09990 cpd06881 MNXM722436 Valerianine Valerianine C11H15NO 177 ModelSEED 0 1 0 null 0 46.56 2.1458 12:-3.15;11:5.77 null null null COCc1cncc2c1CC[C@@H]2C ZRJLCVQCZVXUFB-QMMMGPOBSA-N 9922 InChI=1S/C11H15NO/c1-8-3-4-10-9(7-13-2)5-12-6-11(8)10/h5-6,8H,3-4,7H2,1-2H3/t8-/m0/s1 C09991 cpd06882 MNXM89082 Wilfordine Wilfordine C43H49NO19 883 ModelSEED 0 1 0 null 0 10000000 10000000 63:13.25;62:12.61 62:-3.76;46:-6.48;4:-3.5;39:-6.95;53:2.71;63:-3.65 null null null CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CCC(C(=O)O3)(C)O)(C)O XQDBHSNYTFRCNJ-OURLNJDISA-N 10039 InChI=1S/C43H49NO19/c1-21(45)55-20-42-34(59-24(4)48)30(57-22(2)46)29-32(58-23(3)47)43(42)41(8,54)33(31(35(42)60-25(5)49)61-36(50)26-13-10-9-11-14-26)62-38(52)39(6,53)17-16-28-27(15-12-18-44-28)37(51)56-19-40(29,7)63-43/h9-15,18,29-35,53-54H,16-17,19-20H2,1-8H3/t29-,30-,31+,32-,33+,34-,35+,39?,40+,41+,42-,43+/m1/s1 C09992 cpd06883 MNXM40329 Adouetine X Adouetine X C28H45N4O4 501 ModelSEED 1 1 0 null 0 10000000 10000000 3:14.09;18:13.04;23:15.31 15:-6.46;23:-4.94;18:0.03;3:-4.54;30:7.4 null null null CC[C@@H]([C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]([NH+](C)C)CC(C)C)[C@@H](Oc2ccc(/C=C\NC1=O)cc2)C(C)C)C OMVRKRVDDRUXPW-RJJCKBEYSA-O HMDB34216 2492 InChI=1S/C28H44N4O4/c1-9-19(6)23-27(34)29-15-14-20-10-12-21(13-11-20)36-25(18(4)5)24(28(35)30-23)31-26(33)22(32(7)8)16-17(2)3/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,34)(H,30,35)(H,31,33)/p+1/b15-14-/t19-,22-,23-,24-,25-/m0/s1 C09993 cpd06884 MNXM40330 Adouetine Y Adouetine Y C34H40N4O4 568 ModelSEED 0 1 0 null 0 10000000 10000000 23:15.17;3:13.95;18:13.01 28:6.84;15:-6.57;23:-5.01;3:-4.55;18:0.03 null null null CC[C@@H]([C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]([NH+](C)C)Cc2ccccc2)[C@H](Oc2ccc(/C=C\NC1=O)cc2)c1ccccc1)C GVFKEVFAPIUOAI-ONQAJXPKSA-O HMDB34101 2493 InChI=1S/C34H40N4O4/c1-5-23(2)29-33(40)35-21-20-24-16-18-27(19-17-24)42-31(26-14-10-7-11-15-26)30(34(41)36-29)37-32(39)28(38(3)4)22-25-12-8-6-9-13-25/h6-21,23,28-31H,5,22H2,1-4H3,(H,35,40)(H,36,41)(H,37,39)/p+1/b21-20-/t23-,28-,29-,30-,31+/m0/s1 C09994 cpd06885 MNXM40331 Adouetine Z Adouetine Z C42H45N5O5 699 ModelSEED 0 1 0 null 0 10000000 10000000 17:12.95;21:15.08;3:13.78 14:-6.52;45:6.87;36:-7.53;21:-5.01;3:-4.58;17:0.03 null null null O=C1N/C=C\c2ccc(cc2)O[C@@H]([C@@H](C(=O)N[C@H]1Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH+](C)C)Cc1ccccc1)c1ccccc1 WQGSMNQYDWWZGF-RLLMKXODSA-O 2494 InChI=1S/C42H45N5O5/c1-46(2)36(28-31-15-8-4-9-16-31)42(51)47-26-12-19-35(47)40(49)45-37-38(32-17-10-5-11-18-32)52-33-22-20-29(21-23-33)24-25-43-39(48)34(44-41(37)50)27-30-13-6-3-7-14-30/h3-11,13-18,20-25,34-38H,12,19,26-28H2,1-2H3,(H,43,48)(H,44,50)(H,45,49)/p+1/b25-24-/t34-,35-,36-,37-,38+/m0/s1 C09995 cpd06886 MNXM41747 Americine Americine C31H40N5O4 546 ModelSEED 1 1 0 null 0 10000000 10000000 19:15.17;3:14.02;15:13.03;33:16.21 26:8.9;12:-6.7;31:-6.08;19:-4.94;15:0.03;3:-4.57 null null null C[NH2+][C@H](C(=O)N[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N/C=C\c2ccc(O[C@H]1C(C)C)cc2)C(C)C SBDJWBSJRCPRDV-DAEFBSHISA-O HMDB34441 2632 InChI=1S/C31H39N5O4/c1-18(2)26(32-5)30(38)36-27-28(19(3)4)40-22-12-10-20(11-13-22)14-15-33-29(37)25(35-31(27)39)16-21-17-34-24-9-7-6-8-23(21)24/h6-15,17-19,25-28,32,34H,16H2,1-5H3,(H,33,37)(H,35,39)(H,36,38)/p+1/b15-14-/t25-,26-,27-,28-/m0/s1 C09996 cpd06887 MNXM41973 Amphibine A Amphibine A C33H44N5O4 574 ModelSEED 1 1 0 null 0 10000000 10000000 4:14.02;24:15.23;19:13.03;36:16.21 16:-6.7;32:-6.08;24:-4.94;30:7.08;19:0.03;4:-4.54 null null null CC[C@@H]([C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]([NH+](C)C)Cc2c[nH]c3c2cccc3)[C@@H](Oc2ccc(/C=C\NC1=O)cc2)C(C)C)C ZNUMAFXIQXNMMH-UZFRKIFNSA-O 2680 InChI=1S/C33H43N5O4/c1-7-21(4)28-32(40)34-17-16-22-12-14-24(15-13-22)42-30(20(2)3)29(33(41)36-28)37-31(39)27(38(5)6)18-23-19-35-26-11-9-8-10-25(23)26/h8-17,19-21,27-30,35H,7,18H2,1-6H3,(H,34,40)(H,36,41)(H,37,39)/p+1/b17-16-/t21-,27-,28-,29-,30-/m0/s1 C09997 cpd06888 MNXM41974 Amphibine B Amphibine B C39H47N5O5 665 ModelSEED 0 1 0 null 0 10000000 10000000 4:14.84;23:13.8;36:12.96 10:6.84;49:-5.27;36:0.03;23:-4.57;34:-7;4:-4.5 null null null CC[C@@H]([C@@H](C(=O)N1CC[C@H]2[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N/C=C\c1ccc(O2)cc1)NC(=O)[C@@H]([NH+](C)C)Cc1ccccc1)C BZXBQQGSSIQELG-HVQQJYASSA-O 2681 InChI=1S/C39H47N5O5/c1-5-26(2)34(42-37(46)32(43(3)4)25-29-14-10-7-11-15-29)39(48)44-23-21-33-35(44)38(47)41-31(24-28-12-8-6-9-13-28)36(45)40-22-20-27-16-18-30(49-33)19-17-27/h6-20,22,26,31-35H,5,21,23-25H2,1-4H3,(H,40,45)(H,41,47)(H,42,46)/p+1/b22-20-/t26-,31-,32-,33-,34-,35-/m0/s1 C09998 cpd06889 MNXM42502 Aralionine A Aralionine A C34H38N4O5 582 ModelSEED 0 1 0 null 0 10000000 10000000 21:14.96;17:12.84;4:19.03;3:13.62 3:-5.47;36:6.96;21:-5;17:-0.07;42:-7.95;14:-6.55 null null null CC[C@@H]([C@@H](C(=O)N[C@@H]1C(=O)N[C@H](C(=O)N/C=C\c2ccc(O[C@@H]1c1ccccc1)cc2)C(=O)c1ccccc1)[NH+](C)C)C JGTFUPZKTHJDJO-NLPARSELSA-O 2801 InChI=1S/C34H38N4O5/c1-5-22(2)29(38(3)4)34(42)37-28-31(25-14-10-7-11-15-25)43-26-18-16-23(17-19-26)20-21-35-32(40)27(36-33(28)41)30(39)24-12-8-6-9-13-24/h6-22,27-29,31H,5H2,1-4H3,(H,35,40)(H,36,41)(H,37,42)/p+1/b21-20-/t22-,27-,28-,29-,31+/m0/s1 C09999 cpd06890 MNXM45418 Canthiumine Canthiumine C33H36N4O4 552 ModelSEED 0 1 0 null 0 10000000 10000000 17:14.82;13:13.1 10:-6.65;37:-4.91;21:6.84;17:-5.01;13:0.03 null null null C[NH+]([C@H](C(=O)N[C@H]1[C@H](Oc2ccc(cc2)/C=C\NC(=O)[C@H]2N(C1=O)CCC2)c1ccccc1)Cc1ccccc1)C DTRFQNPOYWLHOU-RIINEJRYSA-O 3364 InChI=1S/C33H36N4O4/c1-36(2)28(22-24-10-5-3-6-11-24)32(39)35-29-30(25-12-7-4-8-13-25)41-26-17-15-23(16-18-26)19-20-34-31(38)27-14-9-21-37(27)33(29)40/h3-8,10-13,15-20,27-30H,9,14,21-22H2,1-2H3,(H,34,38)(H,35,39)/p+1/b20-19-/t27-,28-,29-,30+/m0/s1 C10000 cpd06891 MNXM45929 Ceanothine B Ceanothine B C29H36N4O4 504 ModelSEED 0 1 0 null 0 10000000 10000000 17:13.01;21:15.14;3:13.94 21:-4.94;31:6.09;14:-6.53;17:0.03;3:-4.57 null null null O=C1N[C@@H](Cc2ccccc2)C(=O)N/C=C\c2ccc(O[C@H]([C@@H]1NC(=O)[C@@H]1CCC[NH+]1C)C(C)C)cc2 IDZLSIWTJUALRQ-JKNOKTCPSA-O HMDB29339 3476 InChI=1S/C29H36N4O4/c1-19(2)26-25(32-28(35)24-10-7-17-33(24)3)29(36)31-23(18-21-8-5-4-6-9-21)27(34)30-16-15-20-11-13-22(37-26)14-12-20/h4-6,8-9,11-16,19,23-26H,7,10,17-18H2,1-3H3,(H,30,34)(H,31,36)(H,32,35)/p+1/b16-15-/t23-,24-,25-,26-/m0/s1 C10001 cpd06892 MNXM47777 Crenatine A Crenatine A C34H41N4O4 569 ModelSEED 1 1 0 null 0 10000000 10000000 21:15.17;17:13.02;3:13.97 14:-6.57;21:-5;3:-4.58;17:0.03;36:7.4 null null null CC(C[C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N/C=C\c2ccc(O[C@@H]1c1ccccc1)cc2)[NH+](C)C)C NAMLDTWANUOXLT-GQIVPORTSA-O 3911 InChI=1S/C34H40N4O4/c1-23(2)21-29(38(3)4)33(40)37-30-31(26-13-9-6-10-14-26)42-27-17-15-24(16-18-27)19-20-35-32(39)28(36-34(30)41)22-25-11-7-5-8-12-25/h5-20,23,28-31H,21-22H2,1-4H3,(H,35,39)(H,36,41)(H,37,40)/p+1/b20-19-/t28-,29-,30-,31+/m0/s1 C10002 cpd06893 MNXM53869 Frangulanine Frangulanine C28H45N4O4 501 ModelSEED 1 1 0 null 0 10000000 10000000 3:14.1;17:13.04;21:15.31 14:-6.46;21:-4.94;3:-4.49;28:7.66;17:0.03 null null null CC[C@@H]([C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=C\c2ccc(O[C@H]1C(C)C)cc2)[NH+](C)C)C ULQXKOIGVXLOOC-RJJCKBEYSA-O HMDB30199 5166 InChI=1S/C28H44N4O4/c1-9-19(6)24(32(7)8)28(35)31-23-25(18(4)5)36-21-12-10-20(11-13-21)14-15-29-26(33)22(16-17(2)3)30-27(23)34/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,33)(H,30,34)(H,31,35)/p+1/b15-14-/t19-,22-,23-,24-,25-/m0/s1 C10003 cpd06894 MNXM56962 Hymenocardine Hymenocardine C37H51N6O6 675 ModelSEED 1 1 0 null 0 10000000 10000000 3:13.16;14:17.39;15:13.77;23:14.64;19:15.4;30:16.22 19:-4.98;23:-4.49;15:-3.8;45:7.66;28:-6.32;3:-4.57 null null null CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)NCC(=O)c2ccc(OC1(C)C)cc2)C(C)C)[NH+](C)C)C ATQXXRJEZULCTG-DLCFQVRISA-O 5823 InChI=1S/C37H50N6O6/c1-9-22(4)31(43(7)8)35(47)41-30(21(2)3)34(46)42-32-36(48)40-28(18-24-19-38-27-13-11-10-12-26(24)27)33(45)39-20-29(44)23-14-16-25(17-15-23)49-37(32,5)6/h10-17,19,21-22,28,30-32,38H,9,18,20H2,1-8H3,(H,39,45)(H,40,48)(H,41,47)(H,42,46)/p+1/t22-,28-,30-,31-,32+/m0/s1 C10004 cpd06895 MNXM57519 Integerrenine Integerrenine C31H43N4O4 535 ModelSEED 1 1 0 null 0 10000000 10000000 21:15.22;3:14.02;17:13.03 14:-6.57;21:-5;32:7.66;17:0.03;3:-4.5 null null null CC[C@H]([C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=C\c2ccc(O[C@@H]1c1ccccc1)cc2)[NH+](C)C)C KGRSGRNSVOPQEA-NNQIDPCFSA-O 5933 InChI=1S/C31H42N4O4/c1-7-21(4)27(35(5)6)31(38)34-26-28(23-11-9-8-10-12-23)39-24-15-13-22(14-16-24)17-18-32-29(36)25(19-20(2)3)33-30(26)37/h8-18,20-21,25-28H,7,19H2,1-6H3,(H,32,36)(H,33,37)(H,34,38)/p+1/b18-17-/t21-,25+,26+,27+,28-/m1/s1 C10005 cpd06896 MNXM57520 Integerressine Integerressine C33H39N4O4 555 ModelSEED 1 1 0 null 0 10000000 10000000 3:13.95;17:13.01;21:15.14 36:7.63;14:-6.57;21:-5;3:-4.58;17:0.03 null null null O=C1N[C@@H](Cc2ccccc2)C(=O)N/C=C\c2ccc(O[C@@H]([C@@H]1NC(=O)[C@@H]([NH+](C)C)C(C)C)c1ccccc1)cc2 QMQZKCJJHAIMPG-RIINEJRYSA-O 5934 InChI=1S/C33H38N4O4/c1-22(2)29(37(3)4)33(40)36-28-30(25-13-9-6-10-14-25)41-26-17-15-23(16-18-26)19-20-34-31(38)27(35-32(28)39)21-24-11-7-5-8-12-24/h5-20,22,27-30H,21H2,1-4H3,(H,34,38)(H,35,39)(H,36,40)/p+1/b20-19-/t27-,28-,29-,30+/m0/s1 C10006 cpd06897 MNXM57522 Integerrine Integerrine C35H40N5O4 594 ModelSEED 1 1 0 null 0 10000000 10000000 19:15.12;3:13.98;15:13.02;31:16.2 24:7.63;29:-6.12;19:-5;3:-4.58;15:0.03;12:-6.76 null null null O=C1N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N/C=C\c2ccc(O[C@@H]([C@@H]1NC(=O)[C@@H]([NH+](C)C)C(C)C)c1ccccc1)cc2 BDHCXPWIDHVEQN-LKTJRWEVSA-O 5936 InChI=1S/C35H39N5O4/c1-22(2)31(40(3)4)35(43)39-30-32(24-10-6-5-7-11-24)44-26-16-14-23(15-17-26)18-19-36-33(41)29(38-34(30)42)20-25-21-37-28-13-9-8-12-27(25)28/h5-19,21-22,29-32,37H,20H2,1-4H3,(H,36,41)(H,38,42)(H,39,43)/p+1/b19-18-/t29-,30-,31-,32+/m0/s1 C10007 cpd06898 MNXM59780 Lasiodine A Lasiodine A C39H49N5O7 699 ModelSEED 0 1 0 null 0 -67.62 3.89862 16:14.18;14:9.45;50:13.6;3:17.28;21:12.56 3:-4.64;50:-3.34;46:6.97;16:0;25:6.23;21:-5.04 null null null CN[C@H](C(=O)O[C@H]([C@H](C(=O)N/C=C\c1ccc(cc1)O)NC(=O)C(=C(C)C)NC(=O)[C@@H]([C@H](c1ccccc1)O)N(C)C)c1ccccc1)C(C)C HXLYZPGZSZWTSW-ISFPBDNKSA-O 6383 InChI=1S/C39H49N5O7/c1-24(2)30(42-38(49)33(44(6)7)34(46)27-14-10-8-11-15-27)37(48)43-32(36(47)41-23-22-26-18-20-29(45)21-19-26)35(28-16-12-9-13-17-28)51-39(50)31(40-5)25(3)4/h8-23,25,31-35,40,45-46H,1-7H3,(H,41,47)(H,42,49)(H,43,48)/p+1/b23-22-/t31-,32+,33+,34-,35-/m0/s1 C10008 cpd06899 MNXM62605 Mucronine A Mucronine A C29H38N4O4 506 ModelSEED 0 1 0 null 0 10000000 10000000 1:12.95;7:14.41;33:13.66 31:6.56;1:0.03;7:-4.54;24:-6.61;33:-4.5 null null null CC[C@@H]([C@@H]1NC(=O)[C@H](Cc2cc(/C=C\NC(=O)[C@@H](NC1=O)Cc1ccccc1)ccc2OC)N(C)C)C ZGVZGFFCCVLGFC-BTIMGDGLSA-N 7012 InChI=1S/C29H38N4O4/c1-6-19(2)26-29(36)31-23(17-20-10-8-7-9-11-20)27(34)30-15-14-21-12-13-25(37-5)22(16-21)18-24(33(3)4)28(35)32-26/h7-16,19,23-24,26H,6,17-18H2,1-5H3,(H,30,34)(H,31,36)(H,32,35)/b15-14-/t19-,23-,24-,26-/m0/s1 C10009 cpd06900 MNXM62606 Mucronine B Mucronine B C28H37N4O4 493 ModelSEED 1 1 0 null 0 10000000 10000000 1:12.94;33:13.64;7:14.38 24:-6.5;1:0.03;7:-4.54;31:8.17;33:-4.5 null null null CC[C@@H]([C@@H]1NC(=O)[C@@H]([NH2+]C)Cc2cc(/C=C\NC(=O)[C@@H](NC1=O)Cc1ccccc1)ccc2OC)C HBLUGHSSFJXCOA-DEYBTNLMSA-O 7013 InChI=1S/C28H36N4O4/c1-5-18(2)25-28(35)31-23(16-19-9-7-6-8-10-19)26(33)30-14-13-20-11-12-24(36-4)21(15-20)17-22(29-3)27(34)32-25/h6-15,18,22-23,25,29H,5,16-17H2,1-4H3,(H,30,33)(H,31,35)(H,32,34)/p+1/b14-13-/t18-,22-,23-,25-/m0/s1 C10010 cpd06901 MNXM65047 Nummularine F Nummularine F C23H32N4O4 428 ModelSEED 0 1 0 null 0 10000000 10000000 6:13.95;19:13.01 27:-8.47;17:-6.44;6:-4.55;19:0.03;4:6.8 null null null CC[C@@H]([C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)C[NH+](C)C)Oc2ccc(/C=C\NC1=O)cc2)C JPEVGZLXTREPOA-WRFCVBCGSA-O 7658 InChI=1S/C23H32N4O4/c1-5-15(2)20-22(29)24-12-10-16-6-8-17(9-7-16)31-18-11-13-27(19(28)14-26(3)4)21(18)23(30)25-20/h6-10,12,15,18,20-21H,5,11,13-14H2,1-4H3,(H,24,29)(H,25,30)/p+1/b12-10-/t15-,18-,20-,21-/m0/s1 C10011 cpd06902 MNXM67568 Pandamine Pandamine C31H45N4O5 553 ModelSEED 1 1 0 null 0 10000000 10000000 21:15.27;3:13.89;17:13.39;38:14.38 21:-4.94;38:-3.17;17:-0.15;31:7.66;3:-4.57;14:-6.47 null null null CC[C@@H]([C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NC[CH](c2ccc(O[C@H]1C(C)C)cc2)O)[NH+](C)C)C STKZKAJIJHJDCQ-CVCFRWPJSA-O 7909 InChI=1S/C31H44N4O5/c1-7-20(4)27(35(5)6)31(39)34-26-28(19(2)3)40-23-15-13-22(14-16-23)25(36)18-32-29(37)24(33-30(26)38)17-21-11-9-8-10-12-21/h8-16,19-20,24-28,36H,7,17-18H2,1-6H3,(H,32,37)(H,33,38)(H,34,39)/p+1/t20-,24-,25?,26-,27-,28-/m0/s1 C10012 cpd06903 MNXM81553 Sativanine B Sativanine B C30H38N4O4 518 ModelSEED 0 1 0 null 0 10000000 10000000 3:13.99;17:13.01 30:3.22;14:-6.74;3:-4.55;17:0.03 null null null CCCC[CH]1N(C)CN(C1=O)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N/C=C\c2ccc(O[C@@H]1c1ccccc1)cc2 WAYZHHGAMCRHBA-TYLJBMGJSA-N 9040 InChI=1S/C30H38N4O4/c1-5-6-12-24-30(37)34(19-33(24)4)26-27(22-10-8-7-9-11-22)38-23-15-13-21(14-16-23)17-18-31-28(35)25(20(2)3)32-29(26)36/h7-11,13-18,20,24-27H,5-6,12,19H2,1-4H3,(H,31,35)(H,32,36)/b18-17-/t24?,25-,26-,27+/m0/s1 C10013 cpd06904 MNXM81701 Scutianine F Scutianine F C38H46N5O5 652 ModelSEED 1 1 0 null 0 10000000 10000000 21:15.12;3:13.84;17:12.98 14:-6.38;17:0.03;32:-7.23;3:-4.57;41:8.37;21:-4.95 null null null C[NH2+][C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N/C=C\c2ccc(O[C@H]1C(C)C)cc2)Cc1ccccc1 OKWFLKIFQAURIN-RQXRXZBQSA-O 9063 InChI=1S/C38H45N5O5/c1-25(2)34-33(42-36(45)32-15-10-22-43(32)38(47)31(39-3)24-28-13-8-5-9-14-28)37(46)41-30(23-27-11-6-4-7-12-27)35(44)40-21-20-26-16-18-29(48-34)19-17-26/h4-9,11-14,16-21,25,30-34,39H,10,15,22-24H2,1-3H3,(H,40,44)(H,41,46)(H,42,45)/p+1/b21-20-/t30-,31-,32-,33-,34-/m0/s1 C10014 cpd06905 MNXM89423 Zizyphine A Zizyphine A C33H50N5O6 612 ModelSEED 1 1 0 null 0 10000000 10000000 4:14.8;27:13.09 35:-5.74;27:0.02;10:7.66;43:-6.44;37:-4.75;4:-4.5 null null null CC[C@@H]([C@@H](C(=O)N1CC[C@H]2[C@H]1C(=O)N1CCC[C@H]1C(=O)N/C=C\c1ccc(O2)cc1OC)NC(=O)[C@H]([C@H](CC)C)[NH+](C)C)C NXCUAFMNFVTKHA-YEEQOOFQSA-O 10121 InChI=1S/C33H49N5O6/c1-8-20(3)27(35-31(40)28(36(5)6)21(4)9-2)32(41)38-18-15-25-29(38)33(42)37-17-10-11-24(37)30(39)34-16-14-22-12-13-23(44-25)19-26(22)43-7/h12-14,16,19-21,24-25,27-29H,8-11,15,17-18H2,1-7H3,(H,34,39)(H,35,40)/p+1/b16-14-/t20-,21-,24-,25-,27-,28-,29-/m0/s1 C10015 cpd06906 MNXM89424 Zizyphine F Zizyphine F C32H48N5O6 598 ModelSEED 1 1 0 null 0 10000000 10000000 43:8.89;27:13.11;4:14.98 10:7.63;43:-6.11;27:0.02;35:-5.84;37:-4.76;4:-4.5 null null null CC[C@@H]([C@@H](C(=O)N1CC[C@H]2[C@H]1C(=O)N1CCC[C@H]1C(=O)N/C=C\c1ccc(O2)cc1O)NC(=O)[C@H]([C@H](CC)C)[NH+](C)C)C BRUITOXHBSVJME-IIMYRAIISA-O 10122 InChI=1S/C32H47N5O6/c1-7-19(3)26(34-30(40)27(35(5)6)20(4)8-2)31(41)37-17-14-25-28(37)32(42)36-16-9-10-23(36)29(39)33-15-13-21-11-12-22(43-25)18-24(21)38/h11-13,15,18-20,23,25-28,38H,7-10,14,16-17H2,1-6H3,(H,33,39)(H,34,40)/p+1/b15-13-/t19-,20-,23-,25-,26-,27-,28-/m0/s1 C10016 cpd06907 MNXM40426 Agathisflavone Agathisflavone C30H17O10 537 ModelSEED -1 1 0 null 0 -203.34 5.00646 40:9.03;17:6.49;20:11.56;15:10.67;34:8.45;10:7.3 15:-3.96;20:-3.83;10:-7.16;17:-7.16;34:-6.39;40:-6.39 null null null Oc1ccc(cc1)c1cc([O-])c2c(o1)c(c(=[O+])cc2[O-])c1c([O-])cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O BACLASYRJRZXMY-UHFFFAOYSA-L 2512 InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-11-20(36)26-24(39-22)12-21(37)27(29(26)38)28-18(34)9-17(33)25-19(35)10-23(40-30(25)28)14-3-7-16(32)8-4-14/h1-12,31-34,37-38H/p-2 C10017 cpd06908 MNXM41745 Amentoflavone Amentoflavone C30H17O10 537 ModelSEED -1 1 0 null 0 -203.34 5.00646 10:6.76;39:11;16:8.24;19:11.6;35:8.88;40:7.39 39:-3.82;19:-3.82;10:-7.15;16:-6.53;40:-7.03;35:-6.39 null null null Oc1ccc(cc1)c1cc([O-])c2c(o1)c(c(cc2=[O+])[O-])c1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)[O-] YUSWMAULDXZHPY-UHFFFAOYSA-L HMDB30832 2631;65403 InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H/p-2 C10018 cpd06909 MNXM42330 Apigenin dimethylether Apigenin dimethylether C17H14O5 298 ModelSEED 0 1 0 null 0 -78.74 2.4532 10:9.97;7:15.81 8:-7.92;21:-6.04;10:-3.83;14:-6.64 null null null COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)OC LZERJKGWTQYMBB-UHFFFAOYSA-N 2769 InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3 C10019 CPD-15631 cpd06910 MNXM8315 Apigenin 7-(6''-malonylglucoside) Apigenin 7-(6''-malonylglucoside) C24H21O13 517 ModelSEED -1 1 0 null 0 -381.8 3.11139 26:8.7;10:9.94;29:14.91;30:13.56;25:12.65;36:3.37 25:-3.74;29:-3.51;10:-3.83;30:-3.49;26:-6.39 null null null [O-]C(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O JXWAQRJFONLTSI-ASDZUOGYSA-L InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)15-7-14(27)20-13(26)5-12(6-16(20)36-15)35-24-23(33)22(32)21(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,21-26,31-33H,8-9H2,(H,28,29)/p-2/t17-,21-,22+,23-,24-/m1/s1 C10020 CPD-10318 cpd06911 MNXM43078 Axillarin Axillarin C17H14O8 346 ModelSEED 0 1 0 null 0 -195.96 2.84951 22:11.43;23:7.43;20:8.07;17:12.12 24:-6.7;23:-6.2;8:-7.42;20:-6.74;17:-6.32;22:-2.99 null null null COc1c(oc2c(c1=O)c(O)c(c(c2)[O-])OC)c1ccc(c(c1)O)O KIGVXRGRNLQNNI-UHFFFAOYSA-M 2941 InChI=1S/C17H14O8/c1-23-16-10(20)6-11-12(13(16)21)14(22)17(24-2)15(25-11)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3/p-1 C10021 cpd06912 MNXM43113 Azaleatin Azaleatin C16H11O7 315 ModelSEED -1 1 0 null 0 -162.43 2.72942 23:8.89;22:12.55;14:7.45;16:4.62 16:-7.34;10:-6.63;23:-6.74;22:-6.32;14:-7.05;12:-8.66 null null null COc1cc([O-])cc2c1c(=O)c(c(o2)c1ccc(c(c1)O)O)O RJBAXROZAXAEEM-UHFFFAOYSA-M 2945 InChI=1S/C16H12O7/c1-22-11-5-8(17)6-12-13(11)14(20)15(21)16(23-12)7-2-3-9(18)10(19)4-7/h2-6,17-19,21H,1H3/p-1 C10022 cpd06913 MNXM2501 Baicalein Baicalein C15H9O5 269 ModelSEED -1 1 0 null 0 -99.34 2.49495 12:10.58;14:6.66;15:13.28;9:16.15 10:-7.76;14:-7.37;12:-4.16;15:-6.59 null null null Oc1c([O-])cc2c(c1O)c(=O)cc(o2)c1ccccc1 FXNFHKRTJBSTCS-UHFFFAOYSA-M 2979;78324 InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H/p-1 C10023 CPD-12724 cpd06914 MNXM37900 Baicalein 5,6,7-trimethyl ether Baicalein 5,6,7-trimethyl ether C18H16O5 312 ModelSEED 0 1 0 null 0 -64.09 2.62565 11:14.68 15:-7.89;10:-7.16;14:-6.38;12:-8.54 null null null COc1cc2oc(cc(=O)c2c(c1OC)OC)c1ccccc1 HJNJAUYFFFOFBW-UHFFFAOYSA-N 2980 InChI=1S/C18H16O5/c1-20-15-10-14-16(18(22-3)17(15)21-2)12(19)9-13(23-14)11-7-5-4-6-8-11/h4-10H,1-3H3 C10024 cpd06915 MNXM2502 Baicalin Baicalin C21H17O11 445 ModelSEED -1 1 0 null 0 -309.74 3.07763 29:14.89;10:9.26;30:13.65;31:2.62;26:12.87;15:12.28 15:-5.42;10:-4.16;26:-3.74;30:-3.54;21:-4.39;29:-3.52 null null null [O-]C(=O)[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O IKIIZLYTISPENI-ZFORQUDYSA-M HMDB41832 2981;61283 InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/p-1/t16-,17-,18+,19-,21+/m0/s1 C10025 CPD-12725 cpd06916 MNXM45676 Carlinoside Carlinoside C26H27O15 579 ModelSEED -1 1 0 null 0 -450.12 4.56006 36:11.75;32:8.33;39:12.84;37:13.39;16:6.41;17:10.74 39:-3.54;30:-3.54;35:-3.5;37:-3.49;32:-6.32;17:-3.93 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c([O-])c([C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)c2c(c1=[O+])c([O-])cc(o2)c1ccc(c(c1)O)O XBGYTZHKGMCEGE-VYUBKLCTSA-M 3421 InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/p-1/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1 C10026 cpd06917 MNXM46353 Chlorflavonin Chlorflavonin C18H15ClO7 378 ModelSEED 0 1 0 null 0 -147.19 2.99983 23:7.07;13:10.26 17:-7.25;23:-6.83;14:-6.45;8:-8.01;13:-3.77 null null null COc1cc(O)c2c(c1OC)oc(c(c2=O)OC)c1cccc(c1[O-])Cl JLSQXYITDXJTKL-UHFFFAOYSA-M 3613 InChI=1S/C18H15ClO7/c1-23-11-7-10(20)12-14(22)18(25-3)15(26-17(12)16(11)24-2)8-5-4-6-9(19)13(8)21/h4-7,20-21H,1-3H3/p-1 C10027 cpd06918 MNXM8420 Chrysin Chrysin C15H10O4 254 ModelSEED 0 1 0 null 0 -68.56 2.22009 7:16.08;10:11.27;14:7.29 10:-3.82;8:-7.75;14:-7.03 null null null [O-]c1cc(O)c2c(c1)oc(cc2=O)c1ccccc1 RTIXKCRFFJGDFG-UHFFFAOYSA-M HMDB36619 75095;3683 InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H/p-1 C10028 CPD-8184 cpd06919 MNXM37923 5,7-Dimethoxyflavone 5,7-Dimethoxyflavone C17H14O4 282 ModelSEED 0 1 0 null 0 -39.26 2.36192 11:14.81 14:-6.2;12:-8;10:-6.9 null null null COc1cc(OC)c2c(c1)oc(cc2=O)c1ccccc1 JRFZSUMZAUHNSL-UHFFFAOYSA-N HMDB36620 3684 InChI=1S/C17H14O4/c1-19-12-8-15(20-2)17-13(18)10-14(21-16(17)9-12)11-6-4-3-5-7-11/h3-10H,1-2H3 C10029 cpd06920 MNXM14488 Chrysosplenetin Chrysosplenetin C19H18O8 374 ModelSEED 0 1 0 null 0 -166.66 3.17322 10:10.36;26:9.01 16:-6.75;25:-6.22;26:-5.55;14:-7.31;13:-7.99;10:-2.99 null null null COc1cc2oc(c3ccc(c(c3)OC)O)c(c(=O)c2c(c1OC)O)OC NBVTYGIYKCPHQN-UHFFFAOYSA-N 3689 InChI=1S/C19H18O8/c1-23-11-7-9(5-6-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3 C10030 CPD-10529 cpd06921 MNXM9971 Chrysosplenol C Chrysosplenol C C18H16O8 360 ModelSEED 0 1 0 null 0 -181.31 2.98334 25:12.54;23:9.39;20:8.78 17:-6.32;20:-5.55;25:-5.4;23:-4.18;24:-6.86;8:-7.48 null null null COc1cc(ccc1O)c1oc2cc(OC)c(c(c2c(=O)c1OC)O)O QQBSPLCHDUCBNM-UHFFFAOYSA-N 3690 InChI=1S/C18H16O8/c1-23-10-6-8(4-5-9(10)19)17-18(25-3)16(22)13-11(26-17)7-12(24-2)14(20)15(13)21/h4-7,19-21H,1-3H3 C10031 CPD-10520 cpd06922 MNXM46888 Cirsilineol Cirsilineol C18H16O7 344 ModelSEED 0 1 0 null 0 -143.05 2.91781 24:9.18;8:10.56;9:15.94 10:-8.16;8:-2.97;23:-6.25;13:-7.56;15:-6.81;24:-5.53 null null null COc1cc2oc(cc(=O)c2c(c1OC)O)c1ccc(c(c1)OC)O VKOSQMWSWLZQPA-UHFFFAOYSA-N 3718 InChI=1S/C18H16O7/c1-22-13-6-9(4-5-10(13)19)12-7-11(20)16-14(25-12)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3 C10032 CPD-15483 cpd06923 MNXM46889 Cirsiliol Cirsiliol C17H14O7 330 ModelSEED 0 1 0 null 0 -157.7 2.77512 11:16.2;23:8.32;10:10.51;24:11.76 14:-6.5;12:-8.13;10:-2.97;23:-6.32;15:-7.51;24:-6.72 null null null COc1cc2oc(cc(=O)c2c(c1OC)O)c1ccc(c(c1)O)O IMEYGBIXGJLUIS-UHFFFAOYSA-N 3719 InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3 C10033 CPD-15482 cpd06924 MNXM104128 Cupressuflavone Cupressuflavone C30H17O10 537 ModelSEED -1 1 0 null 0 -203.34 5.00646 40:9.03;13:6.49;31:11.59;36:8.45;21:7.3;16:10.9 16:-3.83;31:-3.83;21:-7.16;13:-7.16;40:-6.39;36:-6.39 null null null Oc1ccc(cc1)c1cc([O-])c2c(o1)c(c(cc2=[O+])[O-])c1c([O-])cc(=[O+])c2c1oc(cc2[O-])c1ccc(cc1)O LADPNODMUXOPRG-UHFFFAOYSA-L 3960;65695 InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)23-11-21(37)25-17(33)9-19(35)27(29(25)39-23)28-20(36)10-18(34)26-22(38)12-24(40-30(26)28)14-3-7-16(32)8-4-14/h1-12,31-36H/p-2 C10034 cpd06925 MNXM48785 Dasytrichone Dasytrichone C18H15O4 295 ModelSEED -1 1 0 null 0 -39.11 2.92811 14:5.74;11:19.06 16:-6.98;14:-6.85 null null null C[CH]1C(=O)c2c(=O)cc(oc2C(C1=O)(C)C)c1ccccc1 VOEVEGYLKQKGLZ-UHFFFAOYSA-M 4327 InChI=1S/C18H16O4/c1-10-15(20)14-12(19)9-13(11-7-5-4-6-8-11)22-17(14)18(2,3)16(10)21/h4-9,20H,1-3H3/p-1 C10035 cpd06926 MNXM48809 Datiscetin Datiscetin C15H9O6 285 ModelSEED -1 1 0 null 0 -137.6 2.57127 15:7.48;13:4.46;10:11.52;19:9.29 13:-7.41;8:-8.56;15:-7.05;19:-6.56;10:-3.85 null null null [O-]C1=CC(=[O+])c2c(=C1)[oH+]c(c(c2[O-])[O-])c1ccccc1O WCNLFPKXBGWWDS-UHFFFAOYSA-M 75107;4328 InChI=1S/C15H10O6/c16-7-5-10(18)12-11(6-7)21-15(14(20)13(12)19)8-3-1-2-4-9(8)17/h1-6,16-18,20H/p-1 C10036 cpd06927 MNXM488279 5-Deoxykaempferol 5-Deoxykaempferol C15H9O5 269 ModelSEED -1 1 0 null 0 -98.12 2.47152 18:9.59;9:5.02;20:7.7 14:-8.41;18:-6.41;9:-7.16;20:-7 null null null Oc1ccc(cc1)c1oc2cc([O-])ccc2c(=O)c1O OBWHQJYOOCRPST-UHFFFAOYSA-M HMDB34004 27431;2053;20567 InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,16-17,19H/p-1 C10037 cpd06928 MNXM51090 Diosmetin Diosmetin C16H12O6 300 ModelSEED 0 1 0 null 0 -132.87 2.50401 10:11.28;7:16.38;20:9.54;14:7.29 8:-7.86;10:-3.82;14:-7.03;21:-6.59;20:-5.13 null null null COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(cc2O)[O-] MBNGWHIJMBWFHU-UHFFFAOYSA-M HMDB29676 4630 InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3/p-1 C10038 cpd06929 MNXM51095 Diosmin Diosmin C28H32O15 608 ModelSEED 0 1 0 null 0 -413.6 4.43765 41:13.84;23:13.37;43:12.86;19:12.36;10:10.07;30:9.39 41:-3.47;19:-3.74;43:-3.74;22:-3.51;42:-3.51;23:-3.49 null null null COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O GZSOSUNBTXMUFQ-YFAPSIMESA-N HMDB29548 4631 InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 C10039 cpd06930 MNXM52957 Eupatilin Eupatilin C18H16O7 344 ModelSEED 0 1 0 null 0 -143.05 2.91781 15:7.81;9:15.96;8:11.78 15:-6.18;13:-6.87;8:-2.97;10:-8.11;22:-6.21;23:-7.48 null null null COc1cc(ccc1OC)c1cc(=O)c2c(o1)cc(c(c2O)OC)O DRRWBCNQOKKKOL-UHFFFAOYSA-M HMDB29469 4932;65882 InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3/p-1 C10040 cpd06931 MNXM53373 Fisetin Fisetin C15H9O6 285 ModelSEED -1 1 0 null 0 -137.6 2.57127 19:8.9;16:12.55;9:4.85;21:7.67 9:-7.24;14:-8.41;19:-6.74;16:-6.32;21:-7 null null null [O-]c1ccc2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O XHEFDIBZLJXQHF-UHFFFAOYSA-M 42567;42562;5064;71992 InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H/p-1 C10041 CPD-13503 cpd06932 MNXM53382 Fisetin 8-C-glucoside Fisetin 8-C-glucoside C21H19O11 447 ModelSEED -1 1 0 null 0 -312.36 3.39431 20:4.93;26:12.39;13:7.25;28:13.04;30:13.76;27:8.88 29:-3.5;30:-3.49;27:-6.74;26:-6.32;32:-2.9;28:-3.55 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c([O-])ccc2c1oc(c1ccc(c(c1)O)O)c(c2=O)O GVDZEEZFEKPWPL-GOXGMXGVSA-M 5065 InChI=1S/C21H20O11/c22-6-12-15(27)16(28)18(30)21(31-12)13-10(24)4-2-8-14(26)17(29)19(32-20(8)13)7-1-3-9(23)11(25)5-7/h1-5,12,15-16,18,21-25,27-30H,6H2/p-1/t12-,15-,16+,18-,21+/m1/s1 C10042 cpd06933 MNXM11587 Flavone Flavone C15H10O2 222 ModelSEED 0 1 0 null 0 10.4 2.17411 7:15.08 8:-7.61 null null null O=c1cc(oc2c1cccc2)c1ccccc1 VHBFFQKBGNRLFZ-UHFFFAOYSA-N HMDB03075 24043;42491;42486;5076 InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H C10043;C15608 CPD-8485;Flavones cpd06934 MNXM11625 Galangin Galangin C15H9O5 269 ModelSEED -1 1 0 null 0 -98.12 2.47152 13:4.8;10:11.52;15:7.49 8:-8.55;13:-7.26;15:-7.05;10:-3.85 null null null [O-]C1=CC(=[O+])c2c(=C1)[oH+]c(c(c2[O-])[O-])c1ccccc1 VCCRNZQBSJXYJD-UHFFFAOYSA-M HMDB29521 5262 InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H/p-1 C10044 CPD-13502 cpd06935 MNXM36085 Galangin 3,5,7-trimethyl ether Galangin 3,5,7-trimethyl ether C18H16O5 312 ModelSEED 0 1 0 null 0 -62.87 2.60339 16:-7.58;14:-6.18;10:-6.84 null null null COc1cc(OC)c2c(c1)oc(c(c2=O)OC)c1ccccc1 CBTHKWVPSIGKMI-UHFFFAOYSA-N 5263 InChI=1S/C18H16O5/c1-20-12-9-13(21-2)15-14(10-12)23-17(18(22-3)16(15)19)11-7-5-4-6-8-11/h4-10H,1-3H3 C10045 cpd06936 MNXM54871 Genkwanin Genkwanin C16H12O5 284 ModelSEED 0 1 0 null 0 -93.39 2.35176 21:8.7;10:9.99;7:16.24 14:-6.41;10:-3.83;8:-7.83;21:-6.39 null null null COc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)O JPMYFOBNRRGFNO-UHFFFAOYSA-M 75718;5305 InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3/p-1 C10046 CPD-15486 cpd06937 MNXM54904 Geraldone Geraldone C16H12O5 284 ModelSEED 0 1 0 null 0 -93.39 2.35176 13:7.5;20:9.21;9:16.16 13:-6.98;10:-7.67;19:-6.57;20:-5.53 null null null COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2)[O-] OUMMPAFEQHTYIZ-UHFFFAOYSA-M 5326 InChI=1S/C16H12O5/c1-20-16-6-9(2-5-12(16)18)14-8-13(19)11-4-3-10(17)7-15(11)21-14/h2-8,17-18H,1H3/p-1 C10047 cpd06938 MNXM105359 Ginkgetin Ginkgetin C32H21O10 565 ModelSEED -1 1 0 null 0 -174.04 5.05213 40:9.97;13:6.93;29:15.7;33:8.71;14:16.66;16:11.26 16:-3.82;13:-7.15;40:-3.83;33:-6.39;20:-6.73;41:-6.13 null null null COc1ccc(cc1c1c([O-])cc(=[O+])c2c1oc(cc2[O-])c1ccc(cc1)O)c1cc(=O)c2c(o1)cc(cc2O)OC AIFCFBUSLAEIBR-UHFFFAOYSA-L HMDB33762 5353;65965 InChI=1S/C32H22O10/c1-39-18-10-20(34)30-23(37)13-27(41-28(30)11-18)16-5-8-25(40-2)19(9-16)29-21(35)12-22(36)31-24(38)14-26(42-32(29)31)15-3-6-17(33)7-4-15/h3-14,33-36H,1-2H3/p-2 C10048 cpd06939 MNXM55064 Glepidotin A Glepidotin A C20H17O5 337 ModelSEED -1 1 0 null 0 -73.28 2.60789 13:11.49;14:7.31;17:5.1 11:-8.56;17:-7.13;14:-7.1;13:-3.85 null null null CC(=CCC1=c2[oH+]c(c3ccccc3)c(c(c2C(=[O+])C=C1[O-])[O-])[O-])C WCSHKPNHOSDFGK-UHFFFAOYSA-M 5380 InChI=1S/C20H18O5/c1-11(2)8-9-13-14(21)10-15(22)16-17(23)18(24)19(25-20(13)16)12-6-4-3-5-7-12/h3-8,10,21-22,24H,9H2,1-2H3/p-1 C10049 cpd06940 MNXM55612 Gossypetin 8-rhamnoside Gossypetin 8-rhamnoside C21H19O12 463 ModelSEED -1 1 0 null 0 -338.81 3.54798 23:12.91;33:8.91;17:4.49;15:7.82;13:11.78;31:12.41 32:-3.47;23:-3.74;28:-3.51;13:-3.78;31:-6.32;15:-6.21 null null null C[C@@H]1O[C@@H](Oc2c([O-])cc(=[O+])c3c2oc(c2ccc(c(c2)O)O)c(c3[O-])[O-])[C@@H]([C@@H]([C@H]1O)O)O LXSRQKADIMPZPQ-QBURSZLVSA-M 28086;24425;5524 InChI=1S/C21H20O12/c1-6-13(26)15(28)17(30)21(31-6)33-19-11(25)5-10(24)12-14(27)16(29)18(32-20(12)19)7-2-3-8(22)9(23)4-7/h2-6,13,15,17,21-26,28-30H,1H3/p-1/t6-,13-,15+,17+,21-/m0/s1 C10050 cpd06941 MNXM55616 Gossypin Gossypin C21H19O13 479 ModelSEED -1 1 0 null 0 -375.04 3.5808 24:12.9;31:12.4;34:8.91;17:4.49;15:7.82;13:11.78 24:-3.74;29:-3.51;13:-3.78;32:-3.49;31:-6.32;15:-6.21 null null null OC[C@H]1O[C@@H](Oc2c([O-])cc(=[O+])c3c2oc(c2ccc(c(c2)O)O)c(c3[O-])[O-])[C@@H]([C@H]([C@@H]1O)O)O SJRXVLUZMMDCNG-KKPQBLLMSA-M 5525 InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/p-1/t11-,13-,15+,17-,21+/m1/s1 C10051 cpd06942 MNXM42922 Athyriol Athyriol C14H9O6 273 ModelSEED -1 1 0 null 0 -137.85 3.16683 10:9.98;20:6.75;19:11.99 8:-8.04;20:-7.33;15:-6.41;10:-3.83;19:-6.28;5:-9.95 null null null COc1cc(O)c2c(c1)oc1c(c2=O)cc(c(c1)O)O IFNAQIAMTNJLIF-UHFFFAOYSA-N 2908 InChI=1S/C14H10O6/c1-19-6-2-10(17)13-12(3-6)20-11-5-9(16)8(15)4-7(11)14(13)18/h2-5,15-17H,1H3 C10052 cpd06943 MNXM43412 Bellidifolin Bellidifolin C14H10O6 274 ModelSEED 0 1 0 null 0 -146.55 3.03905 12:9.91;20:12.07;17:8.41 17:-6.29;12:-3.83;20:-3.69;10:-8.21;14:-6.42 null null null COc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O JDIORNFCMMYMLF-UHFFFAOYSA-N 3008;65477 InChI=1S/C14H10O6/c1-19-6-4-9(17)11-10(5-6)20-14-8(16)3-2-7(15)12(14)13(11)18/h2-5,15-17H,1H3 C10053 cpd06944 MNXM45300 Calophyllin B Calophyllin B C18H16O4 296 ModelSEED 0 1 0 null 0 -57.4 2.95682 17:10.32;12:7.7 8:-7.93;12:-6.42;17:-3.77 null null null CC(=CCc1ccc2c(c1O)oc1c(c2=O)c(O)ccc1)C APHJPNXEBUUMKB-UHFFFAOYSA-N 3327 InChI=1S/C18H16O4/c1-10(2)6-7-11-8-9-12-17(21)15-13(19)4-3-5-14(15)22-18(12)16(11)20/h3-6,8-9,19-20H,7H2,1-2H3 C10054 cpd06945 MNXM48912 Dehydrocycloguanandin Dehydrocycloguanandin C18H14O4 294 ModelSEED 0 1 0 null 0 -63.71 4.26557 22:10.31 6:-6.99;14:-8.04;22:-3.77 null null null Oc1cccc2c1c(=O)c1c(o2)c2OC(C)(C)C=Cc2cc1 WTSFSOWKXDTLJX-UHFFFAOYSA-N 4360 InChI=1S/C18H14O4/c1-18(2)9-8-10-6-7-11-15(20)14-12(19)4-3-5-13(14)21-17(11)16(10)22-18/h3-9,19H,1-2H3 C10055 cpd06946 MNXM13834 Demethylbellidifolin Demethylbellidifolin C13H8O6 260 ModelSEED 0 1 0 null 0 -161.2 3.02797 14:7.19;19:12.13;17:8.45;12:11.14 14:-7.04;17:-6.29;12:-3.83;19:-3.69;10:-8.06 null null null Oc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O MPXAWSABMVLIBU-UHFFFAOYSA-M 65480 InChI=1S/C13H8O6/c14-5-3-8(17)10-9(4-5)19-13-7(16)2-1-6(15)11(13)12(10)18/h1-4,14-17H/p-1 C10056 CPD-6885 cpd06947 MNXM95067 Hinokiflavone Hinokiflavone C30H17O10 537 ModelSEED -1 1 0 null 0 -187.06 4.86315 27:10.64;8:10.06;30:16.02;40:7.29;39:11.38;15:4.52 15:-7.41;39:-3.82;35:-7.77;40:-7.03;27:-6.39;8:-4.2 null null null Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)[O-])[O-] WTDHMFBJQJSTMH-UHFFFAOYSA-L 5721;66014 InChI=1S/C30H18O10/c31-16-5-1-14(2-6-16)24-12-21(35)28-26(40-24)13-22(36)30(29(28)37)38-18-7-3-15(4-8-18)23-11-20(34)27-19(33)9-17(32)10-25(27)39-23/h1-13,31-33,36-37H/p-2 C10057 cpd06948 MNXM527142 Dinatin Dinatin C16H12O6 300 ModelSEED 0 1 0 null 0 -132.87 2.50401 15:7.76;22:8.77;9:16.53;8:11.78 15:-6.18;10:-7.84;8:-2.97;13:-6.83;22:-6.39 null null null COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O IHFBPDAQLQOCBX-UHFFFAOYSA-M 75902;5732 InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3/p-1 C10058 cpd06949 MNXM38664 6-Deoxyjacareubin 6-Deoxyjacareubin C18H14O5 310 ModelSEED 0 1 0 null 0 -103.19 4.28429 10:9.85;21:7.88 8:-8.09;15:-6.78;21:-6.36;10:-3.9 null null null Oc1c2C=CC(Oc2cc2c1c(=O)c1c(o2)c(O)ccc1)(C)C NHNIESSJWQBRJW-UHFFFAOYSA-N 2183 InChI=1S/C18H14O5/c1-18(2)7-6-9-12(23-18)8-13-14(15(9)20)16(21)10-4-3-5-11(19)17(10)22-13/h3-8,19-20H,1-2H3 C10059 cpd06950 MNXM36115 3,5-Dimethoxy-1,6-dihydroxyxanthone 3,5-Dimethoxy-1,6-dihydroxyxanthone C15H12O6 288 ModelSEED 0 1 0 null 0 -131.9 3.11311 20:8.01;10:9.98 8:-8.15;18:-7.06;15:-6.31;10:-3.83;20:-6.13 null null null COc1cc(O)c2c(c1)oc1c(c2=O)ccc(c1OC)O VKZMZDFCRUHZNI-UHFFFAOYSA-N 1406 InChI=1S/C15H12O6/c1-19-7-5-10(17)12-11(6-7)21-14-8(13(12)18)3-4-9(16)15(14)20-2/h3-6,16-17H,1-2H3 C10060 cpd06951 MNXM105057 Euxanthone Euxanthone C13H8O4 228 ModelSEED 0 1 0 null 0 -82.24 2.86457 12:10.36;17:9.07 3:-9.73;10:-7.91;17:-5.94;12:-3.77 null null null Oc1ccc2c(c1)c(=O)c1c(o2)cccc1O KDXFPEKLLFWHMN-UHFFFAOYSA-N HMDB30724 4946;67552 InChI=1S/C13H8O4/c14-7-4-5-10-8(6-7)13(16)12-9(15)2-1-3-11(12)17-10/h1-6,14-15H C10061 cpd06952 MNXM94972 Gambogic acid Gambogic acid C38H43O8 627 ModelSEED -1 1 0 null 0 10000000 10000000 1:3.76;31:9.88;20:16.57 12:-7.41;14:-3.57;32:-6.69;23:-8.24;21:-8.93;31:-3.9 null null null CC(=CCc1c2O[C@]34C5(C/C=C(\C(=O)[O-])/C)OC([CH]4C[C@H](C5=O)C=C3C(=O)c2c(c2c1O[C@](C)(CCC=C(C)C)C=C2)O)(C)C)C GEZHEQNLKAOMCA-PLUQQRNKSA-M HMDB34095 InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/p-1/b22-13-/t23?,27?,36-,37?,38-/m1/s1 C10062 cpd06953 MNXM54772 Gartanin Gartanin C23H23O6 395 ModelSEED -1 1 0 null 0 -102.82 3.56698 20:12.11;10:10.96;24:8.44;16:6.83 8:-8.07;24:-6.29;10:-3.89;20:-3.69;16:-7.14 null null null CC(=CCc1c(O)c(CC=C(C)C)c(c2c1oc1c(O)ccc(c1c2=O)O)O)C OJXQLGQIDIPMTE-UHFFFAOYSA-M HMDB30700 5279 InChI=1S/C23H24O6/c1-11(2)5-7-13-19(26)14(8-6-12(3)4)22-18(20(13)27)21(28)17-15(24)9-10-16(25)23(17)29-22/h5-6,9-10,24-27H,7-8H2,1-4H3/p-1 C10063 cpd06954 MNXM54880 Gentiacaulein Gentiacaulein C15H12O6 288 ModelSEED 0 1 0 null 0 -131.9 3.11311 14:9.45;18:10.1 18:-3.83;14:-5.08;8:-8.49;10:-7.01;20:-6.3 null null null COc1cc(O)c2c(c1)oc1c(c2=O)c(OC)c(cc1)O WYOSCUWDVFHQFY-UHFFFAOYSA-N 5313 InChI=1S/C15H12O6/c1-19-7-5-9(17)12-11(6-7)21-10-4-3-8(16)15(20-2)13(10)14(12)18/h3-6,16-17H,1-2H3 C10064 cpd06955 MNXM9537 Gentisein Gentisein C13H8O5 244 ModelSEED 0 1 0 null 0 -121.72 2.92458 18:9.1;12:11.25;14:7.26 10:-7.9;14:-7.04;12:-3.83;3:-9.78;18:-5.94 null null null Oc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O JJUNZBRHHGLJQW-UHFFFAOYSA-N HMDB29463 5323 InChI=1S/C13H8O5/c14-6-1-2-10-8(3-6)13(17)12-9(16)4-7(15)5-11(12)18-10/h1-5,14-16H C10065 CPD-6883 cpd06956 MNXM54896 Gentisin Gentisin C14H10O5 258 ModelSEED 0 1 0 null 0 -107.07 2.94145 10:10.01;19:9.04 8:-8.05;10:-3.83;5:-9.9;15:-6.42;19:-5.94 null null null COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O XOXYHGOIRWABTC-UHFFFAOYSA-N HMDB31760 5324 InChI=1S/C14H10O5/c1-18-8-5-10(16)13-12(6-8)19-11-3-2-7(15)4-9(11)14(13)17/h2-6,15-16H,1H3 C10066 cpd06957 MNXM57742 Irisxanthone Irisxanthone C20H19O11 435 ModelSEED -1 1 0 null 0 -312.61 3.85906 30:12.94;25:8.05;29:14.65;24:13.77;8:10.85;16:6.79 17:-3.4;24:-3.54;29:-3.5;30:-3.49;8:-3.94;31:-2.9 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)c1c(o2)c(OC)c(cc1)O MTQVPZUZBBTLNO-HSLVGEKZSA-M 5973 InChI=1S/C20H20O11/c1-29-19-7(22)3-2-6-13(24)12-9(30-18(6)19)4-8(23)11(15(12)26)20-17(28)16(27)14(25)10(5-21)31-20/h2-4,10,14,16-17,20-23,25-28H,5H2,1H3/p-1/t10-,14-,16+,17-,20+/m1/s1 C10067 cpd06958 MNXM38726 6-Hydroxykaempferol 6-Hydroxykaempferol C15H8O7 300 ModelSEED -2 1 0 null 0 -168.38 3.14459 10:10.84;16:6.86;22:9.56;14:13.48;13:4.55 13:-7.37;8:-8.55;16:-7.39;22:-6.41;10:-4.18;14:-6.59 null null null Oc1ccc(cc1)c1[oH+]c2=CC(=C(C(=[O+])c2c(c1[O-])[O-])O)[O-] LFPHMXIOQBBTSS-UHFFFAOYSA-M 28713;20729;2193 InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)15-14(21)13(20)10-9(22-15)5-8(17)11(18)12(10)19/h1-5,16-19,21H/p-1 C10068 cpd06959 MNXM57810 Isoathyriol Isoathyriol C14H10O6 274 ModelSEED 0 1 0 null 0 -146.55 3.03905 19:9.55;14:7.26;12:11.26 10:-8.05;14:-7.04;18:-6.69;12:-3.83;19:-5.08;3:-9.95 null null null COc1cc2oc3cc(O)cc(c3c(=O)c2cc1O)O DHIJSMOHBJPOJU-UHFFFAOYSA-N 5982 InChI=1S/C14H10O6/c1-19-11-5-10-7(4-8(11)16)14(18)13-9(17)2-6(15)3-12(13)20-10/h2-5,15-17H,1H3 C10069 cpd06960 MNXM57955 Isogentisin Isogentisin C14H10O5 258 ModelSEED 0 1 0 null 0 -107.07 2.94145 12:11.23;14:7.26 14:-7.04;10:-7.97;12:-3.83;3:-9.88;18:-6.23 null null null COc1ccc2c(c1)c(=O)c1c(o2)cc(cc1O)O FVIYCYAHKMJVJK-UHFFFAOYSA-N HMDB30871 6017 InChI=1S/C14H10O5/c1-18-8-2-3-11-9(6-8)14(17)13-10(16)4-7(15)5-12(13)19-11/h2-6,15-16H,1H3 C10070 cpd06961 MNXM32828 1-Isomangostin 1-Isomangostin C24H26O6 410 ModelSEED 0 1 0 null 0 -108.92 4.43298 26:8.02;16:7.36 26:-6.14;24:-6.4;10:-8.3;16:-7.03;6:-7.01 null null null COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c2c1OC(C)(C)CC2)O JUHXHWKPHWGZKL-UHFFFAOYSA-M HMDB29981 636 InChI=1S/C24H26O6/c1-12(2)6-7-14-19-17(11-16(26)22(14)28-5)29-18-10-15(25)13-8-9-24(3,4)30-23(13)20(18)21(19)27/h6,10-11,25-26H,7-9H2,1-5H3/p-1 C10071 cpd06962 MNXM38753 6-Hydroxyluteolin 6-Hydroxyluteolin C15H9O7 301 ModelSEED -1 1 0 null 0 -178.3 2.82337 22:11.75;21:8.33;7:16.87;10:10.55;15:6.65;13:13.29 8:-7.76;15:-7.37;10:-4.16;21:-6.32;22:-6.72;13:-6.59 null null null Oc1cc(ccc1O)c1cc(=O)c2c(o1)cc(c(c2O)O)[O-] VYAKIUWQLHRZGK-UHFFFAOYSA-M HMDB36632 2197 InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)11-4-9(18)13-12(22-11)5-10(19)14(20)15(13)21/h1-5,16-17,19-21H/p-1 C10072 cpd06963 MNXM105663 Hyperin Hyperin C21H20O12 464 ModelSEED 0 1 0 null 0 -344.26 3.32469 32:13.55;23:11;27:7.94;28:7.02;26:12.73;20:11.94 26:-3.74;31:-3.51;32:-3.49;20:-6.32;33:-2.9;23:-3.85 null null null OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)[O-])c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O OVSQVDMCBVZWGM-DTGCRPNFSA-M HMDB30775 67486;5836 InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/p-1/t13-,15+,17+,18-,21+/m1/s1 C10073 CPD-13509 cpd06964 MNXM58496 Jacareubin Jacareubin C18H14O6 326 ModelSEED 0 1 0 null 0 -142.67 4.33396 21:7.24;24:10.63;10:9.77 8:-8.07;24:-7.32;15:-6.78;21:-6.69;10:-3.9 null null null Oc1ccc2c(c1O)oc1c(c2=O)c(O)c2c(c1)OC(C=C2)(C)C UCLUVPCGXYTYEK-UHFFFAOYSA-M 6079 InChI=1S/C18H14O6/c1-18(2)6-5-8-11(24-18)7-12-13(14(8)20)15(21)9-3-4-10(19)16(22)17(9)23-12/h3-7,19-20,22H,1-2H3/p-1 C10074 cpd06965 MNXM59713 Lancerin Lancerin C19H17O10 405 ModelSEED -1 1 0 null 0 -287.78 3.7381 24:9.09;26:14.65;25:12.93;16:6.82;27:13.76;19:11.19 2:-3.4;25:-3.54;19:-3.83;26:-3.5;27:-3.49;29:-2.9 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(=[O+])cc(c2c1oc1ccc(cc1c2O)O)[O-] JUZGXATTXYZBGK-HBVDJMOISA-M 6373 InChI=1S/C19H18O10/c20-5-11-15(25)16(26)17(27)19(29-11)13-9(23)4-8(22)12-14(24)7-3-6(21)1-2-10(7)28-18(12)13/h1-4,11,15-17,19-23,25-27H,5H2/p-1/t11-,15-,16+,17-,19+/m1/s1 C10075 cpd06966 MNXM60883 Macluraxanthone Macluraxanthone C23H22O6 394 ModelSEED 0 1 0 null 0 -121.16 4.44471 27:7.24;29:10.62;18:9.74 29:-7.32;27:-6.69;18:-3.9;20:-8.08;8:-6.84 null null null C=CC(c1c2OC(C)(C)C=Cc2c(c2c1oc1c(O)c(O)ccc1c2=O)O)(C)C XRVLGJCHUWXTDX-UHFFFAOYSA-M 6623 InChI=1S/C23H22O6/c1-6-22(2,3)15-19-12(9-10-23(4,5)29-19)17(26)14-16(25)11-7-8-13(24)18(27)20(11)28-21(14)15/h6-10,24,26-27H,1H2,2-5H3/p-1 C10076 cpd06967 MNXM61100 Chinomin Chinomin C19H16O11 420 ModelSEED -2 1 0 null 0 -318.56 4.16306 16:7.1;25:6.49;29:12.98;24:11.98;8:10.82;23:13.78 23:-3.54;28:-3.5;29:-3.49;24:-6.28;30:-2.9;8:-3.93 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c(c1)O)O AEDDIBAIWPIIBD-ZJKJAXBQSA-M HMDB34410 6682 InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/p-1/t11-,15-,17+,18-,19+/m1/s1 C10077 cpd06968 MNXM56993 Hypolaetin Hypolaetin C15H9O7 301 ModelSEED -1 1 0 null 0 -178.3 2.82337 21:8.33;15:6.66;7:16.87;13:13.8;22:11.44;10:12.04 15:-7.37;13:-5.41;21:-6.32;10:-3.75;22:-6.72;8:-7.78 null null null [O-]C1=CC(=[O+])c2c(=C1[O-])[oH+]c(cc2[O-])c1ccc(c(c1)O)O ASOIXDIITRKTOX-UHFFFAOYSA-M 5837 InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)12-5-10(19)13-9(18)4-11(20)14(21)15(13)22-12/h1-5,16-18,20-21H/p-1 C10078 CPD-16763 cpd06969 MNXM57923 Isoetin Isoetin C15H10O7 302 ModelSEED 0 1 0 null 0 -187 2.69108 18:9.8;9:17.1;21:13.75;12:11.28;14:7.15;22:7.85 12:-3.82;22:-6.78;18:-6.53;21:-6.25;10:-7.75;14:-7.03 null null null [O-]c1cc(O)c2c(c1)oc(cc2=O)c1cc(O)c(cc1O)O DSNIERNBMAVNJI-UHFFFAOYSA-M 6006 InChI=1S/C15H10O7/c16-6-1-11(20)15-12(21)5-13(22-14(15)2-6)7-3-9(18)10(19)4-8(7)17/h1-5,16-20H/p-1 C10079 cpd06970 MNXM102580 Mangostin Mangostin C24H26O6 410 ModelSEED 0 1 0 null 0 -96.87 3.48201 17:7.91;21:11.1;26:7.01 17:-6.14;26:-7.09;13:-6.6;21:-3.88;5:-9.94;10:-7.99 null null null COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)O GNRIZKKCNOBBMO-UHFFFAOYSA-M HMDB35796 67547 InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3/p-1 C10080 cpd06971 MNXM61514 Mesuaxanthone A Mesuaxanthone A C14H10O5 258 ModelSEED 0 1 0 null 0 -107.07 2.94145 12:9.95;17:7.88 10:-8.07;17:-6.36;12:-3.83;14:-6.42 null null null COc1cc(O)c2c(c1)oc1c(c2=O)cccc1O IQIGECASJMDDMD-UHFFFAOYSA-N 6785 InChI=1S/C14H10O5/c1-18-7-5-10(16)12-11(6-7)19-14-8(13(12)17)3-2-4-9(14)15/h2-6,15-16H,1H3 C10081 cpd06972 MNXM61515 Mesuaxanthone B Mesuaxanthone B C13H8O5 244 ModelSEED 0 1 0 null 0 -121.72 2.92458 12:7.24;15:10.73;17:10.1 15:-7.32;12:-6.68;8:-7.91;17:-3.77 null null null Oc1c(O)ccc2c1oc1cccc(c1c2=O)O QVQLOWQNIFSVLU-UHFFFAOYSA-N 6786 InChI=1S/C13H8O5/c14-7-2-1-3-9-10(7)11(16)6-4-5-8(15)12(17)13(6)18-9/h1-5,14-15,17H C10082 cpd06973 MNXM35371 2-O-Methylswertianin 2-O-Methylswertianin C15H12O6 288 ModelSEED 0 1 0 null 0 -131.9 3.11311 17:9.84;10:10.88 14:-6.79;17:-3.83;10:-2.91;20:-6.19;8:-8.26 null null null COc1cc(O)c2c(c1)oc1c(c2=O)c(O)c(cc1)OC PUECEVJMPDNNHT-UHFFFAOYSA-N 1228 InChI=1S/C15H12O6/c1-19-7-5-8(16)12-11(6-7)21-9-3-4-10(20-2)14(17)13(9)15(12)18/h3-6,16-17H,1-2H3 C10083 cpd06974 MNXM8774 Isorhamnetin Isorhamnetin C16H11O7 315 ModelSEED -1 1 0 null 0 -162.43 2.72942 13:4.63;10:11.53;15:7.49;22:10.04 8:-8.58;13:-7.34;22:-5.55;15:-7.05;21:-6.61;10:-3.85 null null null COc1cc(ccc1O)c1[oH+]c2=CC(=CC(=[O+])c2c(c1[O-])[O-])[O-] IZQSVPBOUDKVDZ-UHFFFAOYSA-M HMDB02655 6052 InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3/p-1 C10084 CPD-8004 cpd06975 MNXM62531 Morellin Morellin C33H36O7 544 ModelSEED 0 1 0 null 0 10000000 10000000 30:9.88;14:16.57 24:-8.29;31:-6.7;30:-3.9;5:-4.54;20:-7.43;10:-3.52 null null null O=C/C(=C\CC12OC([CH]3[C@]42Oc2c(C(=O)C4=C[C@@H](C1=O)C3)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C)(C)C)/C COQAPWLZSHQTKA-MSDOJSJISA-N HMDB30794 6995 InChI=1S/C33H36O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,16,19,23,35H,9,13,15H2,1-7H3/b18-10-/t19-,23+,32+,33-/m1/s1 C10085 cpd06976 MNXM13837 Norathyriol Norathyriol C13H7O6 259 ModelSEED -1 1 0 null 0 -152.5 3.15116 12:11.2;19:12.07;18:6.64;14:7.39 3:-9.83;10:-7.89;18:-7.33;14:-7.04;12:-3.83;19:-6.28 null null null Oc1cc(O)c2c(c1)oc1c(c2=O)cc(c(c1)O)O ZHTQCPCDXKMMLU-UHFFFAOYSA-M 7622;66635 InChI=1S/C13H8O6/c14-5-1-9(17)12-11(2-5)19-10-4-8(16)7(15)3-6(10)13(12)18/h1-4,14-17H/p-1 C10086 CPD-6884 cpd06977 MNXM64948 Norlichexanthone Norlichexanthone C14H10O5 258 ModelSEED 0 1 0 null 0 -123.35 3.01154 14:7.76;19:7.1;18:11.29 14:-6.99;3:-9.89;19:-7.04;18:-3.83;10:-7.88 null null null Oc1cc(C)c2c(c1)oc1c(c2=O)c(O)cc(c1)O AQZHBCDRWFMXIN-UHFFFAOYSA-M 7632 InChI=1S/C14H10O5/c1-6-2-7(15)4-10-12(6)14(18)13-9(17)3-8(16)5-11(13)19-10/h2-5,15-17H,1H3/p-1 C10087 CPD-17790 cpd06978 MNXM64964 Norswertianin Norswertianin C13H8O6 260 ModelSEED 0 1 0 null 0 -161.2 3.02797 10:11.2;19:9.29;17:12.51;15:7.22 5:-9.83;19:-6.27;8:-8.04;15:-7.04;10:-3.83;17:-4.1 null null null Oc1cc(O)c2c(c1)oc1c(c2=O)c(O)c(cc1)O RVOUOPDWADMVBA-UHFFFAOYSA-N 7637 InChI=1S/C13H8O6/c14-5-3-7(16)10-9(4-5)19-8-2-1-6(15)12(17)11(8)13(10)18/h1-4,14-17H C10088 cpd06979 MNXM64965 Norswertianolin Norswertianolin C19H18O11 422 ModelSEED 0 1 0 null 0 -319.68 3.67068 13:8.32;25:7.18;28:14.6;24:12.66;20:11.19;29:13.54 24:-3.74;28:-3.51;20:-3.83;29:-3.49;17:-4.11;30:-2.9 null null null OC[C@H]1O[C@@H](Oc2ccc(c3c2c(=O)c2c(o3)cc(cc2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O MYWLBRTZOYHDOU-FJMCMGCSSA-M 7638;65481 InChI=1S/C19H18O11/c20-5-11-14(24)16(26)17(27)19(30-11)29-9-2-1-7(22)18-13(9)15(25)12-8(23)3-6(21)4-10(12)28-18/h1-4,11,14,16-17,19-24,26-27H,5H2/p-1/t11-,14-,16+,17-,19-/m1/s1 C10089 cpd06980 MNXM79640 Psorospermin Psorospermin C19H16O6 340 ModelSEED 0 1 0 null 0 -107.99 4.97467 21:7.88 10:-7.17;15:-8.4;23:-3.23;13:-6.4;21:-6.37 null null null COc1cc2O[C@H](Cc2c2c1c(=O)c1c(o2)c(O)ccc1)[C@@]1(C)CO1 BBNDPXOGORGETN-AUUYWEPGSA-N 8617 InChI=1S/C19H16O6/c1-19(8-23-19)14-6-10-12(24-14)7-13(22-2)15-16(21)9-4-3-5-11(20)17(9)25-18(10)15/h3-5,7,14,20H,6,8H2,1-2H3/t14-,19-/m1/s1 C10090 cpd06981 MNXM83175 Swerchirin Swerchirin C15H12O6 288 ModelSEED 0 1 0 null 0 -131.9 3.11311 19:9.83;13:10.86 19:-3.83;8:-6.8;20:-6.19;11:-8.28;13:-3.7 null null null COc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1OC GNSHHHWDGOHNPC-UHFFFAOYSA-N 9368;66536 InChI=1S/C15H12O6/c1-19-7-5-9(17)12-11(6-7)21-15-10(20-2)4-3-8(16)13(15)14(12)18/h3-6,16-17H,1-2H3 C10091 cpd06982 MNXM83187 Swertianin Swertianin C14H10O6 274 ModelSEED 0 1 0 null 0 -146.55 3.03905 12:9.18;20:10.01;19:12.45 20:-6.27;12:-3.83;3:-9.95;10:-8.19;19:-4.1;14:-6.42 null null null COc1cc(O)c2c(c1)oc1c(c2=O)c(O)c(cc1)O BDBVOZGRVBXANN-UHFFFAOYSA-N 9371 InChI=1S/C14H10O6/c1-19-6-4-8(16)11-10(5-6)20-9-3-2-7(15)13(17)12(9)14(11)18/h2-5,15-17H,1H3 C10092 cpd06983 MNXM83188 Swertianolin Swertianolin C20H20O11 436 ModelSEED 0 1 0 null 0 -305.03 3.71198 20:9.91;31:15.2;30:13.53;13:8.27;24:12.65;28:14.6 24:-3.74;28:-3.51;20:-3.83;30:-3.49;17:-4.11;31:-2.9 null null null OC[C@H]1O[C@@H](Oc2ccc(c3c2c(=O)c2c(o3)cc(cc2O)OC)O)[C@@H]([C@H]([C@@H]1O)O)O XMVBNLMKPMPWAX-DIKOWXHZSA-N 65478;9372 InChI=1S/C20H20O11/c1-28-7-4-9(23)13-11(5-7)29-19-8(22)2-3-10(14(19)16(13)25)30-20-18(27)17(26)15(24)12(6-21)31-20/h2-5,12,15,17-18,20-24,26-27H,6H2,1H3/t12-,15-,17+,18-,20-/m1/s1 C10093 cpd06984 MNXM7964 1,3,5-Trihydroxyxanthone 1,3,5-Trihydroxyxanthone C13H8O5 244 ModelSEED 0 1 0 null 0 -121.72 2.92458 17:7.99;12:11.24;14:7.16 14:-7.04;10:-7.91;17:-6.36;12:-3.83 null null null Oc1cc(O)c2c(c1)oc1c(c2=O)cccc1O XESIWQIMUSNPRO-UHFFFAOYSA-M 514 InChI=1S/C13H8O5/c14-6-4-9(16)11-10(5-6)18-13-7(12(11)17)2-1-3-8(13)15/h1-5,14-16H/p-1 C10094 CPD-6882 cpd06985 MNXM88130 Tripteroside Tripteroside C19H18O11 422 ModelSEED 0 1 0 null 0 -319.68 3.67068 18:9.4;15:7.26;28:14.6;25:12.66;10:11.24;29:13.54 25:-3.74;28:-3.51;10:-3.83;29:-3.49;21:-4.11;30:-2.9 null null null OC[C@H]1O[C@@H](Oc2cc3oc4cc(O)cc(c4c(=O)c3cc2O)O)[C@@H]([C@H]([C@@H]1O)O)O DSJIWZUDANJKCU-LQDZTQBFSA-N 9746 InChI=1S/C19H18O11/c20-5-13-16(25)17(26)18(27)19(30-13)29-11-4-10-7(3-8(11)22)15(24)14-9(23)1-6(21)2-12(14)28-10/h1-4,13,16-23,25-27H,5H2/t13-,16-,17+,18-,19-/m1/s1 C10095 cpd06986 MNXM95137 Isoscutellarein Isoscutellarein C15H9O6 285 ModelSEED -1 1 0 null 0 -138.82 2.63895 21:8.72;13:13.8;7:16.76;15:6.67;10:11.76 15:-7.37;13:-5.41;10:-3.75;8:-7.78;21:-6.39 null null null Oc1ccc(cc1)c1cc([O-])c2c(=C([O-])C(=CC2=[O+])[O-])[oH+]1 NXHQVROAKYDSNW-UHFFFAOYSA-M 6059 InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)12-6-10(18)13-9(17)5-11(19)14(20)15(13)21-12/h1-6,16-17,19-20H/p-1 C10097 cpd06987 MNXM4628 Kaempferide Kaempferide C16H11O6 299 ModelSEED -1 1 0 null 0 -122.95 2.59045 12:11.52;14:7.49;15:4.78 15:-7.27;14:-7.05;10:-8.62;21:-6.3;12:-3.85 null null null COc1ccc(cc1)c1[oH+]c2=CC(=CC(=[O+])c2c(c1[O-])[O-])[O-] SQFSKOYWJBQGKQ-UHFFFAOYSA-M HMDB37441 58925;6099 InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3/p-1 C10098 CPD-7252 cpd06988 MNXM527688 Kuwanone G Kuwanone G C40H36O11 692 ModelSEED 0 1 0 null 0 -209.9 4.72373 45:7.91;14:8.7;35:6.81;22:9.29;25:9.93;17:7.36 25:-6.02;14:-6.26;22:-6.07;38:-3.83;45:-6.6;51:-6.44 null null null CC(=CCc1c(oc2c(c1O)c(O)cc(=O)c2[C@H]1C=C(C)C[C@H]([C@@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O)c1ccc(cc1O)O)C APPXYONGBIXGRO-AIQWNVMPSA-L 6146 InChI=1S/C40H36O11/c1-18(2)4-8-26-38(50)36-33(48)17-32(47)35(40(36)51-39(26)25-11-7-22(43)16-31(25)46)28-13-19(3)12-27(23-9-5-20(41)14-29(23)44)34(28)37(49)24-10-6-21(42)15-30(24)45/h4-7,9-11,13-17,27-28,34,41-48H,8,12H2,1-3H3/p-2/t27-,28-,34-/m0/s1 C10099 cpd06989 MNXM527689 Kuwanone H Kuwanone H C45H44O11 760 ModelSEED 0 1 0 null 0 -185.06 5.02338 30:9.91;18:7.27;40:6.74;14:8.64;50:7.87;27:9.19 30:-6.02;14:-6.31;27:-6.07;43:-3.83;50:-6.6;56:-6.44 null null null CC(=CCc1c(O)ccc(c1O)C(=O)[C@H]1[C@@H](CC(=C[C@@H]1c1c(=O)cc(c2c1oc(c1ccc(cc1O)O)c(c2O)CC=C(C)C)O)C)c1ccc(cc1O)O)C DKBPTKFKCCNXNH-QXGWMLRCSA-L 6147 InChI=1S/C45H44O11/c1-21(2)6-10-27-33(48)15-14-29(41(27)53)42(54)38-31(26-12-8-24(46)18-34(26)49)16-23(5)17-32(38)39-36(51)20-37(52)40-43(55)30(11-7-22(3)4)44(56-45(39)40)28-13-9-25(47)19-35(28)50/h6-9,12-15,17-20,31-32,38,46-53H,10-11,16H2,1-5H3/p-2/t31-,32-,38-/m0/s1 C10100 cpd06990 MNXM3387 (S)-usnate (S)-usnate C18H14O7 342 ModelSEED -2 1 0 null 0 -168.66 4.36394 23:8.33;20:5.37;14:6.45;24:16.49 22:-8.38;25:-7.62;14:-7.89;20:-6.99;23:-7.09 null null null CC(=O)C1=C([O-])[C@@]2(C(=CC1=O)Oc1c2c(O)c(C)c(c1C(=O)C)O)C WEYVVCKOOFYHRW-GOSISDBHSA-L 122;57266 InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/p-2/t18-/m1/s1 C10101 CPD-7411 cpd06991 MNXM60436 Lucenin-2 Lucenin-2 C27H29O16 609 ModelSEED -1 1 0 null 0 -488.34 4.68787 38:11.75;35:8.33;39:12.84;33:13.38;13:6.41;18:10.74 39:-3.54;28:-3.54;33:-3.5;40:-3.5;35:-6.32;18:-3.93 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c2oc(cc(c2c(=[O+])c(c1[O-])[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)[O-])c1ccc(c(c1)O)O ZLPSOQFIIQIIAX-VQVVXJKKSA-M 6553 InChI=1S/C27H30O16/c28-5-12-17(33)21(37)23(39)26(42-12)15-19(35)14-10(32)4-11(7-1-2-8(30)9(31)3-7)41-25(14)16(20(15)36)27-24(40)22(38)18(34)13(6-29)43-27/h1-4,12-13,17-18,21-24,26-31,33-40H,5-6H2/p-1/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1 C10102 cpd06992 MNXM60655 Luteolin 7-O-(6''-malonylglucoside) Luteolin 7-O-(6''-malonylglucoside) C24H21O14 533 ModelSEED -1 1 0 null 0 -421.28 3.24273 27:11.69;12:9.92;23:8.31;26:12.69;31:13.56;37:3.37 26:-3.74;30:-3.51;12:-3.83;31:-3.49;23:-6.32;27:-6.72 null null null [O-]C(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O RNDGJCZQVKFBPI-ASDZUOGYSA-L 6579 InChI=1S/C24H22O14/c25-11-2-1-9(3-12(11)26)15-6-14(28)20-13(27)4-10(5-16(20)37-15)36-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30)/p-2/t17-,21-,22+,23-,24-/m1/s1 C10103 cpd06993 MNXM38854 6-Methoxyluteolin 7-rhamnoside 6-Methoxyluteolin 7-rhamnoside C22H22O11 462 ModelSEED 0 1 0 null 0 -294.6 3.42595 30:14.92;32:13.59;28:8.32;8:10.47;25:12.7;31:11.71 32:-3.47;21:-4.02;25:-3.74;30:-3.51;8:-2.97;28:-6.32 null null null COc1c(O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O UXCXDWDJBSJZOU-CKPDRDNLSA-N 28314;20739;2211 InChI=1S/C22H22O11/c1-8-17(26)19(28)20(29)22(31-8)33-15-7-14-16(18(27)21(15)30-2)12(25)6-13(32-14)9-3-4-10(23)11(24)5-9/h3-8,17,19-20,22-24,26-29H,1-2H3/t8-,17-,19+,20+,22-/m0/s1 C10104 cpd06994 MNXM62535 Morin Morin C15H9O7 301 ModelSEED -1 1 0 null 0 -177.08 2.71708 19:8.79;13:4.38;10:11.59;15:7.47;22:10.7 22:-6.46;8:-8.56;19:-6.62;13:-7.44;15:-7.05;10:-3.85 null null null [O-]C1=CC(=[O+])c2c(=C1)[oH+]c(c(c2[O-])[O-])c1ccc(cc1O)O YXOLAZRVSSWPPT-UHFFFAOYSA-M HMDB30796 75092;6998 InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H/p-1 C10105 CPD-19531 cpd06995 MNXM62561 Morusin Morusin C25H24O6 420 ModelSEED 0 1 0 null 0 -102.93 3.69542 25:7.79;31:9.7;13:10.35 14:-6.78;11:-7.97;13:-3.8;25:-6.6;31:-6.44 null null null CC(=CCc1c(oc2c(c1=O)c(O)cc1c2C=CC(O1)(C)C)c1ccc(cc1O)O)C XFFOMNJIDRDDLQ-UHFFFAOYSA-M HMDB36631 7005 InChI=1S/C25H24O6/c1-13(2)5-7-17-22(29)21-19(28)12-20-16(9-10-25(3,4)31-20)24(21)30-23(17)15-8-6-14(26)11-18(15)27/h5-6,8-12,26-28H,7H2,1-4H3/p-1 C10106 cpd06996 MNXM1936 Myricetin Myricetin C15H9O8 317 ModelSEED -1 1 0 null 0 -216.56 2.90199 14:7.43;22:14.02;21:11.98;23:8.4;12:11.34;15:4.41 22:-6.38;21:-6.38;23:-7.05;14:-7.05;15:-7.43;12:-3.85 null null null [O-]C1=CC(=[O+])c2c(=C1)[oH+]c(c(c2[O-])[O-])c1cc(O)c(c(c1)O)O IKMDFBPHZNJCSN-UHFFFAOYSA-M HMDB02755 18152;14636;44341;7053;58395 InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H/p-1 C10107 MYRICETIN cpd06997 MNXM106814 Myricitrin Myricitrin C21H20O12 464 ModelSEED 0 1 0 null 0 -347.51 3.45745 32:7.55;33:6.9;28:13.25;31:10.86;5:12.61;27:11.48 10:-3.47;5:-3.74;8:-3.51;27:-6.38;28:-6.38;31:-3.85 null null null O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)[O-])c1cc(O)c(c(c1)O)O DCYOADKBABEMIQ-OWMUPTOHSA-M HMDB34360 70082;7054 InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/p-1/t6-,14-,17+,18+,21-/m0/s1 C10108 cpd06998 MNXM64345 Neocarlinoside Neocarlinoside C26H27O15 579 ModelSEED -1 1 0 null 0 -450.12 4.56006 39:11.75;35:8.33;19:12.84;40:13.39;13:6.41;14:10.74 33:-3.54;19:-3.54;38:-3.5;40:-3.49;35:-6.32;14:-3.93 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c([O-])c([C@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)c2c(c1=[O+])c([O-])cc(o2)c1ccc(c(c1)O)O XBGYTZHKGMCEGE-LQYCTPBQSA-M HMDB37408 7500 InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/p-1/t11-,13+,17-,18+,21-,22+,23+,25+,26-/m0/s1 C10109 cpd06999 MNXM64426 Neoschaftoside Neoschaftoside C26H27O14 563 ModelSEED -1 1 0 null 0 -410.64 4.4 39:13.24;14:10.79;38:8.72;25:13.8;19:12.72;13:6.41 33:-3.54;19:-3.54;37:-3.5;25:-3.49;39:-3.49;14:-3.93 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c([O-])c([C@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)c2c(c1=[O+])c([O-])cc(o2)c1ccc(cc1)O MMDUKUSNQNWVET-LQYCTPBQSA-M 7513 InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/p-1/t11-,13+,17-,18+,21-,22+,23+,25+,26-/m0/s1 C10110 cpd07000 MNXM64528 Nevadensin Nevadensin C18H16O7 344 ModelSEED 0 1 0 null 0 -143.05 2.91781 12:15.92;11:12.31;14:7.28 13:-8.07;8:-7.33;24:-6.12;17:-6.75;14:-6.51;11:-2.89 null null null COc1ccc(cc1)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)[O-] KRFBMPVGAYGGJE-UHFFFAOYSA-M 7545 InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3/p-1 C10111 CPD-15468 cpd07001 MNXM64815 Nobiletin Nobiletin C21H22O8 402 ModelSEED 0 1 0 null 0 -138.58 3.79446 9:14.58 16:-7.86;26:-6.04;10:-8.33;27:-6.55;14:-7.45;8:-7.01 null null null COc1cc(ccc1OC)c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OC MRIAQLRQZPPODS-UHFFFAOYSA-N HMDB29540 7602 InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3 C10112 cpd07002 MNXM64973 Norwogonin Norwogonin C15H9O5 269 ModelSEED -1 1 0 null 0 -99.34 2.49495 15:6.67;13:13.79;10:11.76;7:16.16 15:-7.37;13:-5.41;10:-3.75;8:-7.78 null null null [O-]C1=CC(=[O+])c2c(=C1[O-])[oH+]c(cc2[O-])c1ccccc1 ZFKKRRMUPBBYRS-UHFFFAOYSA-M 7642 InChI=1S/C15H10O5/c16-9-6-11(18)14(19)15-13(9)10(17)7-12(20-15)8-4-2-1-3-5-8/h1-7,16,18-19H/p-1 C10113 cpd07003 MNXM95498 Orientin Orientin C21H19O11 447 ModelSEED -1 1 0 null 0 -313.58 3.47998 26:8.34;27:11.82;16:6.84;28:12.95;30:13.76;19:11.09 28:-3.54;19:-3.83;29:-3.5;30:-3.49;26:-6.32;32:-2.9 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(=[O+])cc(c2c1oc(cc2[O-])c1ccc(c(c1)O)O)[O-] PLAPMLGJVGLZOV-VPRICQMDSA-M HMDB30614 7781 InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/p-1/t14-,17-,18+,19-,21+/m1/s1 C10114 CPD-15083 cpd07004 MNXM66115 Oxyayanin A Oxyayanin A C18H16O8 360 ModelSEED 0 1 0 null 0 -181.31 2.98334 23:9.75;18:11.25;11:8.17 21:-6.77;8:-7.47;24:-6.2;11:-6.55;18:-5.06;23:-3.85 null null null COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1cc(O)c(cc1O)OC KGJTXYKKHKRNIM-UHFFFAOYSA-M 7854 InChI=1S/C18H16O8/c1-23-8-4-12(21)15-14(5-8)26-17(18(25-3)16(15)22)9-6-11(20)13(24-2)7-10(9)19/h4-7,19-21H,1-3H3/p-1 C10115 cpd07005 MNXM725101 Oxyayanin B Oxyayanin B C18H16O8 360 ModelSEED 0 1 0 null 0 -181.31 2.98334 14:12.54;10:8.97;24:9.64 16:-6.88;25:-6.33;14:-5.4;13:-7.51;10:-4.18;24:-5.13 null null null COc1ccc(cc1O)c1oc2cc(OC)c(c(c2c(=O)c1OC)O)O UQBUUCDVKDSHCE-UHFFFAOYSA-N 7855 InChI=1S/C18H16O8/c1-23-10-5-4-8(6-9(10)19)17-18(25-3)16(22)13-11(26-17)7-12(24-2)14(20)15(13)21/h4-7,19-21H,1-3H3 C10116 CPD-14857 cpd07006 MNXM107510 Pachypodol Pachypodol C18H16O7 344 ModelSEED 0 1 0 null 0 -141.83 2.81509 23:9.83;20:8.95 24:-6.17;8:-7.42;20:-5.55;17:-6.73;23:-3.85 null null null COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)OC)O KQFUXLQBMQGNRT-UHFFFAOYSA-M 70007;7885 InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-11(19)13(6-9)23-2/h4-8,19-20H,1-3H3/p-1 C10117 cpd07007 MNXM95527 Patuletin Patuletin C16H11O8 331 ModelSEED -1 1 0 null 0 -201.91 2.9081 14:4.49;16:7.95;8:11.91;24:8.93;23:12.66 13:-6.88;14:-7.39;16:-6.2;24:-6.74;23:-6.32;8:-2.99 null null null COC1=C([O-])C=c2c(C1=[O+])c([O-])c(c([oH+]2)c1ccc(c(c1)O)O)[O-] JMIFIYIEXODVTO-UHFFFAOYSA-M HMDB30802 75164;7942 InChI=1S/C16H12O8/c1-23-16-9(19)5-10-11(13(16)21)12(20)14(22)15(24-10)6-2-3-7(17)8(18)4-6/h2-5,17-19,21-22H,1H3/p-1 C10118 CPD-14907 cpd07008 MNXM73018 Pedalitin Pedalitin C16H12O7 316 ModelSEED 0 1 0 null 0 -172.35 2.69766 22:8.28;23:11.69;8:9.36;13:12.7;9:16.44 10:-7.87;8:-4.16;22:-6.32;13:-5.4;23:-6.72;15:-6.72 null null null COc1cc2oc(cc(=O)c2c(c1O)O)c1ccc(c(c1)O)O QWUHUBDKQQPMQG-UHFFFAOYSA-N HMDB30804 7947;589537 InChI=1S/C16H12O7/c1-22-13-6-12-14(16(21)15(13)20)10(19)5-11(23-12)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3 C10119 cpd07009 MNXM76648 Pinoquercetin Pinoquercetin C16H11O7 315 ModelSEED -1 1 0 null 0 -178.71 2.87933 12:11.73;15:4.66;23:8.91;14:7.82;22:12.62 15:-7.32;12:-3.83;23:-6.74;22:-6.32;14:-7.03;10:-8.54 null null null CC1=C([O-])C=c2c(C1=[O+])c([O-])c(c([oH+]2)c1ccc(c(c1)O)O)[O-] DTFXGVGIKNSCQQ-UHFFFAOYSA-M 8224 InChI=1S/C16H12O7/c1-6-9(18)5-11-12(13(6)20)14(21)15(22)16(23-11)7-2-3-8(17)10(19)4-7/h2-5,17-20,22H,1H3/p-1 C10120 cpd07010 MNXM78054 Primetin Primetin C15H10O4 254 ModelSEED 0 1 0 null 0 -68.56 2.22009 7:15.58;10:12.1;13:9.64 8:-7.79;10:-3.69;13:-5.09 null null null Oc1ccc(c2c1oc(cc2=O)c1ccccc1)O KYLWJAUHHPTDDH-UHFFFAOYSA-N 8410 InChI=1S/C15H10O4/c16-10-6-7-11(17)15-14(10)12(18)8-13(19-15)9-4-2-1-3-5-9/h1-8,16-17H C10121 cpd07011 MNXM95685 Quercetagetin Quercetagetin C15H8O8 316 ModelSEED -2 1 0 null 0 -207.86 3.30087 12:10.81;14:6.86;16:13.53;22:12.51;23:8.87;15:4.41 14:-7.39;23:-6.74;22:-6.32;12:-4.18;15:-7.43;16:-6.59 null null null OC1=C([O-])C=c2c(C1=[O+])c([O-])c(c([oH+]2)c1ccc(c(c1)O)O)[O-] ZVOLCUVKHLEPEV-UHFFFAOYSA-M 8695 InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H/p-1 C10122 CPD-14866 cpd07012 MNXM40263 Adenocarpine Adenocarpine C19H24N2O 296 ModelSEED 0 1 0 null 0 83.67 2.26709 6:9.63;7:-0.63 null null null O=C(N1CCCC(=C1)[C@@H]1CCCC[NH2+]1)/C=C/c1ccccc1 XNURMNJHFKSULV-DXRVJIQQSA-O 2471 InChI=1S/C19H24N2O/c22-19(12-11-16-7-2-1-3-8-16)21-14-6-9-17(15-21)18-10-4-5-13-20-18/h1-3,7-8,11-12,15,18,20H,4-6,9-10,13-14H2/p+1/b12-11+/t18-/m0/s1 C10123 cpd07013 MNXM40673 Alexine Alexine C8H15NO4 189 ModelSEED 0 1 0 null 0 -123.66 1.75188 13:15.45;10:14.35;11:14.85;12:13.4 1:8.86;10:-3.35;12:-3.35;11:-2.98;13:-2.74 null null null OC[C@@H]1[C@@H](O)[C@@H]([C@H]2[NH+]1CC[C@@H]2O)O AIQMLBKBQCVDEY-DWOUCZDBSA-O 2568 InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/p+1/t4-,5+,6+,7-,8-/m1/s1 C10124 cpd07014 MNXM41907 Ammodendrine Ammodendrine C12H20N2O 208 ModelSEED 0 1 0 null 0 29.19 2.02042 6:9.63;7:-0.68 null null null CC(=O)N1CCCC(=C1)[C@H]1CCCC[NH2+]1 APKLQIQRPUDADG-GFCCVEGCSA-O 2670 InChI=1S/C12H20N2O/c1-10(15)14-8-4-5-11(9-14)12-6-2-3-7-13-12/h9,12-13H,2-8H2,1H3/p+1/t12-/m1/s1 C10125 cpd07015 MNXM10708 Anatabine Anatabine C10H12N2 160 ModelSEED 0 1 0 null 0 82.06 2.0585 6:8.31;8:3.12 null null null C1C=CC[C@H]([NH2+]1)c1cccnc1 SOPPBXUYQGUQHE-JTQLQIEISA-O HMDB04476 2705 InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-4,6,8,10,12H,5,7H2/p+1/t10-/m0/s1 C10126 cpd07016 MNXM42133 Anibine Anibine C11H9NO3 203 ModelSEED 0 1 0 null 0 -20.96 2.50392 12:-6.96;10:4.21;13:-9.22 null null null COc1cc(=O)oc(c1)c1cccnc1 WOOQLVPKDONBEX-UHFFFAOYSA-N 2729 InChI=1S/C11H9NO3/c1-14-9-5-10(15-11(13)6-9)8-3-2-4-12-7-8/h2-7H,1H3 C10127 cpd07017 MNXM42541 Arecaidine Arecaidine C7H10NO2 140 ModelSEED -1 1 0 null 0 -36.5 1.10836 7:3.78 5:8.61 null null null [O-]C(=O)C1=CCC[NH+](C1)C DNJFTXKSFAMXQF-UHFFFAOYSA-N HMDB30352 2813 InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10) C10128 cpd07018 MNXM42548 Arecoline Arecoline C8H13NO2 155 ModelSEED 0 1 0 null 0 -32.35 1.19577 5:7.73;8:-7.83 null null null COC(=O)C1=CCC[NH+](C1)C HJJPJSXJAXAIPN-UHFFFAOYSA-O HMDB30353 2814 InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3/p+1 C10129 cpd07019 MNXM42890 Astrocasine Astrocasine C20H26N2O 310 ModelSEED 0 1 0 null 0 79.1 2.80066 3:-2.21;18:9.58 null null null O=C1C=Cc2c([C@@H]3N1C[C@H](CC3)[C@H]1CCCC[NH+]1C)cccc2 SYCAKKSJEGVPOL-QXAKKESOSA-O 2900 InChI=1S/C20H26N2O/c1-21-13-5-4-8-18(21)16-9-11-19-17-7-3-2-6-15(17)10-12-20(23)22(19)14-16/h2-3,6-7,10,12,16,18-19H,4-5,8-9,11,13-14H2,1H3/p+1/t16-,18+,19+/m0/s1 C10130 cpd07020 MNXM42896 Astrophylline Astrophylline C19H26N2O 298 ModelSEED 0 1 0 null 0 71.53 2.44498 18:10.46;3:-0.35 null null null O=C(N1CCC[C@H](C1)[C@@H]1CCCC[NH2+]1)/C=C\c1ccccc1 XIZYLQMCWHMQNP-ZHJNCLIFSA-O 2901 InChI=1S/C19H26N2O/c22-19(12-11-16-7-2-1-3-8-16)21-14-6-9-17(15-21)18-10-4-5-13-20-18/h1-3,7-8,11-12,17-18,20H,4-6,9-10,13-15H2/p+1/b12-11-/t17-,18+/m1/s1 C10131 cpd07021 MNXM43042 Australine Australine C8H15NO4 189 ModelSEED 0 1 0 null 0 -123.66 1.75188 13:15.45;10:14.35;11:14.85;12:13.4 1:8.86;10:-3.35;12:-3.35;11:-2.98;13:-2.74 null null null OC[C@@H]1[C@@H](O)[C@@H]([C@@H]2[NH+]1CC[C@@H]2O)O AIQMLBKBQCVDEY-OZRXBMAMSA-O 2931 InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/p+1/t4-,5+,6-,7-,8-/m1/s1 C10132 cpd07022 MNXM44851 Brunfelsamidine Brunfelsamidine C5H8N3 110 ModelSEED 1 1 0 null 0 31.16 1.96199 3:16.58 7:-9.56;8:11.34 null null null NC(=[NH2+])c1c[nH]cc1 XVEVWOAHSYZRQE-UHFFFAOYSA-O 3195 InChI=1S/C5H7N3/c6-5(7)4-1-2-8-3-4/h1-3,8H,(H3,6,7)/p+1 C10133 cpd07023 MNXM44872 Buchananine Buchananine C12H15NO7 285 ModelSEED 0 1 0 null 0 -205.87 2.10337 10:15.07;13:13.92;6:13.03;11:11.61 13:-3.73;10:-3.51;19:3.24;11:-4.26;6:-3.49;3:-4.1 null null null O[C@H]1O[C@H](COC(=O)c2cccnc2)[C@H]([C@@H]([C@H]1O)O)O ASJDJBXXEHTEBW-GPTQDWHKSA-N 3202 InChI=1S/C12H15NO7/c14-8-7(20-12(18)10(16)9(8)15)5-19-11(17)6-2-1-3-13-4-6/h1-4,7-10,12,14-16,18H,5H2/t7-,8-,9+,10-,12+/m1/s1 C10134 cpd07024 MNXM45710 Carpaine Carpaine C28H50N2O4 478 ModelSEED 0 1 0 null 0 -81.1 2.46143 11:-7.22;27:9.3;5:9.9;30:-7.82 null null null O=C1CCCCCCC[C@@H]2CC[C@@H]([C@@H]([NH2+]2)C)OC(=O)CCCCCCC[C@@H]2CC[C@H](O1)[C@H](C)[NH2+]2 AMSCMASJCYVAIF-QCVMBYIASA-P HMDB30272 3433 InChI=1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3/p+2/t21-,22-,23+,24+,25-,26-/m0/s1 C10135 cpd07025 MNXM45773 Cassine Cassine C18H35NO2 297 ModelSEED 0 1 0 null 0 -33.94 1.34672 11:14.67;20:19.64 11:-2.94;2:10.07;21:-7.27 null null null CC(=O)CCCCCCCCCC[C@H]1CC[C@H]([C@H]([NH2+]1)C)O QPRMGHKASRLPJP-FGTMMUONSA-O 3456 InChI=1S/C18H35NO2/c1-15(20)11-9-7-5-3-4-6-8-10-12-17-13-14-18(21)16(2)19-17/h16-19,21H,3-14H2,1-2H3/p+1/t16-,17+,18-/m1/s1 C10136 cpd07026 MNXM47481 Codonopsine Codonopsine C14H21NO4 267 ModelSEED 0 1 0 null 0 -66.9 1.76347 15:14.78;10:13.46 15:-3.33;6:7.17;14:-8.03;10:-3.36;17:-6.82 null null null COc1cc(ccc1OC)[C@@H]1[C@@H](O)[C@@H]([C@H]([NH+]1C)C)O WCNPJVPXLWJQIR-HKSFMPNISA-O 3805 InChI=1S/C14H21NO4/c1-8-13(16)14(17)12(15(8)2)9-5-6-10(18-3)11(7-9)19-4/h5-8,12-14,16-17H,1-4H3/p+1/t8-,12-,13-,14-/m1/s1 C10137 cpd07027 MNXM5994 gamma-Coniceine gamma-Coniceine C8H16N 126 ModelSEED 1 1 0 null 0 28.38 1.49382 3:8.18 null null null CCCC1=[NH+]CCCC1 PQSOVRNZJIENNW-UHFFFAOYSA-O 10561 InChI=1S/C8H15N/c1-2-5-8-6-3-4-7-9-8/h2-7H2,1H3/p+1 C10138 CPD-9424 cpd07028 MNXM47848 Cryptophorine Cryptophorine C17H27NO 261 ModelSEED 0 1 0 null 0 80.09 2.55015 12:14.66 12:-2.95;2:9.02 null null null CC/C=C/C=C/C=C/C=C/[C@@H]1CC[C@@H]([C@@H]([NH+]1C)C)O UIYRNLNPZZABGX-JSWQWYJJSA-O 3931 InChI=1S/C17H27NO/c1-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15(2)18(16)3/h5-12,15-17,19H,4,13-14H2,1-3H3/p+1/b6-5+,8-7+,10-9+,12-11+/t15-,16+,17-/m0/s1 C10139 cpd07029 MNXM47887 Cucurbitine Cucurbitine C5H9N2O2 129 ModelSEED -1 1 0 null 0 -58.17 1.0632 6:1.69 9:10.68;5:6.69 null null null [O-]C(=O)[C@]1(N)C[NH2+]CC1 DWAKXSZUASEUHH-RXMQYKEDSA-N 3954 InChI=1S/C5H10N2O2/c6-5(4(8)9)1-2-7-3-5/h7H,1-3,6H2,(H,8,9)/t5-/m1/s1 C10140 cpd07030 MNXM49108 DMJ DMJ C6H13NO4 163 ModelSEED 0 1 0 null 0 -135.66 1.16286 11:13.2;8:15.54;10:14.98;6:14.23 10:-3.47;11:-3.22;6:-3.35;3:8.06;8:-2.74 null null null OC[C@H]1[NH2+]C[C@H]([C@H]([C@@H]1O)O)O LXBIFEVIBLOUGU-KVTDHHQDSA-O 41938 InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/p+1/t3-,4-,5-,6-/m1/s1 C10141 CPD-16891 cpd07031 MNXM51088 Dioscorine Dioscorine C13H19NO2 221 ModelSEED 0 1 0 null 0 10000000 10000000 15:-6.85;11:9.31 null null null CC1=CC(=O)O[C@@]2(C1)C[C@H]1CC[C@@H]2C[NH+]1C YBQKKTNDAXVYGX-WZRBSPASSA-O HMDB30305 4628 InChI=1S/C13H19NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h5,10-11H,3-4,6-8H2,1-2H3/p+1/t10-,11-,13+/m1/s1 C10142 cpd07032 MNXM51411 DMDP DMDP C6H13NO4 163 ModelSEED 0 1 0 null 0 -137.22 1.14646 8:15.06;6:13.43;9:14.53;11:15.61 6:-3.35;9:-3.35;3:8.88;8:-2.74;11:-2.74 null null null OC[C@H]1[NH2+][C@@H]([C@H]([C@@H]1O)O)CO PFYHYHZGDNWFIF-KVTDHHQDSA-O 4289 InChI=1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/p+1/t3-,4-,5-,6-/m1/s1 C10143 cpd07033 MNXM53078 Fagomine Fagomine C6H13NO3 147 ModelSEED 0 1 0 null 0 -95.82 1.04764 6:13.65;8:15.48;10:14.88 6:-3.33;3:8.63;10:-3.11;8:-2.74 null null null OC[C@H]1[NH2+]CC[C@H]([C@@H]1O)O YZNNBIPIQWYLDM-HSUXUTPPSA-O HMDB33453 4969 InChI=1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/p+1/t4-,5-,6-/m1/s1 C10144 cpd07034 MNXM54007 Funebrine Funebrine C18H24N2O5 348 ModelSEED 0 1 0 null 0 -83.36 4.03636 16:14.62 22:-7.84;15:2.93;16:-2.97;12:-7.14 null null null OCc1ccc(n1[CH]1C(=O)O[C@@H]([C@H]1C)C)/C=N/[C@@H]1C(=O)O[C@@H]([C@H]1C)C RYQKWJPWKLPCHJ-NNWVDDQKSA-N 5192 InChI=1S/C18H24N2O5/c1-9-11(3)24-17(22)15(9)19-7-13-5-6-14(8-21)20(13)16-10(2)12(4)25-18(16)23/h5-7,9-12,15-16,21H,8H2,1-4H3/b19-7+/t9-,10-,11-,12-,15+,16+/m1/s1 C10145 cpd07035 MNXM54068 Fusaric acid Fusaric acid C10H12NO2 178 ModelSEED -1 1 0 null 0 -33.91 1.47351 7:1.13 3:5.86 null null null CCCCc1ccc(nc1)C(=O)[O-] DGMPVYSXXIOGJY-UHFFFAOYSA-M 5199 InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)/p-1 C10146 CPD-18031 cpd07036 MNXM54945 Gerrardine Gerrardine C11H19NO2S4 325 ModelSEED 0 1 0 null 0 -19.91 3.32969 11:13.99;17:14.59 3:8.34;11:-3.11;17:-3.11 null null null O[C@H]1CSS[C@H]1[C@H]1CC[C@@H]([NH+]1C)[C@@H]1SSC[C@@H]1O BEZBZIDWLUURMB-VCACHIOZSA-O 5339 InChI=1S/C11H19NO2S4/c1-12-6(10-8(13)4-15-17-10)2-3-7(12)11-9(14)5-16-18-11/h6-11,13-14H,2-5H2,1H3/p+1/t6-,7-,8+,9+,10+,11+/m1/s1 C10147 cpd07037 MNXM54989 Girgensonine Girgensonine C13H16N2O 216 ModelSEED 0 1 0 null 0 44.7 5.18437 1:15.69;16:9.47 3:5.2;16:-5.96 null null null N#C[CH](c1ccc(cc1)O)N1CCCCC1 HNFAREZIVBKEJQ-UHFFFAOYSA-N 5362 InChI=1S/C13H16N2O/c14-10-13(15-8-2-1-3-9-15)11-4-6-12(16)7-5-11/h4-7,13,16H,1-3,8-9H2 C10148 cpd07038 MNXM55783 Guvacine Guvacine C6H8NO2 126 ModelSEED -1 1 0 null 0 -48.77 1.05779 7:3.76 6:9.27 null null null [O-]C(=O)C1=CCC[NH2+]C1 QTDZOWFRBNTPQR-UHFFFAOYSA-N 5576 InChI=1S/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9) C10149 cpd07039 MNXM55935 Harzianopyridone Harzianopyridone C14H18NO5 280 ModelSEED -1 1 0 null 0 -89.24 2.24012 7:9.94;6:5.47 10:-8.94;15:-6.62;6:-6.97;7:-5.31 null null null C/C=C/C[C@H](C(=O)c1c(=O)[nH]c(c(c1[O-])OC)OC)C FPYAYFJAGDIMEX-HQZHTGGTSA-N 5628 InChI=1S/C14H19NO5/c1-5-6-7-8(2)10(16)9-11(17)12(19-3)14(20-4)15-13(9)18/h5-6,8H,7H2,1-4H3,(H2,15,17,18)/b6-5+/t8-/m1/s1 C10150 cpd07040 MNXM36554 3-Hydroxystachydrine 3-Hydroxystachydrine C7H13NO3 159 ModelSEED 0 1 0 null 0 10000000 10000000 11:2.02;9:13.39 9:-3.6 null null null O[CH]1CC[N+]([C@@H]1C(=O)[O-])(C)C DJMIFDZBCUUQJN-GDVGLLTNSA-N 1556 InChI=1S/C7H13NO3/c1-8(2)4-3-5(9)6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5?,6-/m0/s1 C10151 cpd07041 MNXM30301 (-)-Hygroline (-)-Hygroline C8H17NO 143 ModelSEED 0 1 0 null 0 -5.62 1.03486 10:15.62 2:9.3;10:-2.53 null null null C[C@H](C[C@H]1CCC[NH+]1C)O CWMYODFAUAJKIV-HTQZYQBOSA-O 93 InChI=1S/C8H17NO/c1-7(10)6-8-4-3-5-9(8)2/h7-8,10H,3-6H2,1-2H3/p+1/t7-,8-/m1/s1 C10152 cpd07042 MNXM58012 Isolobinine Isolobinine C18H25NO2 287 ModelSEED 0 1 0 null 0 14.67 1.34906 3:15.83;17:15.1 2:7.05;17:-2.7;12:-8.26 null null null CC[CH](C[C@H]1C=CC[C@H]([NH+]1C)CC(=O)c1ccccc1)O SEUNPTJHBYYPOX-GARXDOFDSA-O 6023 InChI=1S/C18H25NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-10,15-17,20H,3,11-13H2,1-2H3/p+1/t15-,16+,17?/m1/s1 C10153 cpd07043 MNXM58564 Juliflorine Juliflorine C40H75N3O2 629 ModelSEED 0 1 0 null 0 48.94 3.54276 37:14.36;40:14.97 31:9.78;42:8.49;40:-2.94;37:-2.94;26:10.37 null null null O[C@H]1CC[C@H]([NH2+][C@H]1C)CCCCCCCCCCC1=C[CH]([CH]2[NH+](C1)CCC2)CCCCCCCCCC[C@@H]1CC[C@@H]([C@@H]([NH2+]1)C)O JOTBJXJGDRSICD-TWELVPRFSA-Q 6092 InChI=1S/C40H75N3O2/c1-32-39(44)27-25-36(41-32)22-17-13-9-5-3-7-11-15-20-34-30-35(38-24-19-29-43(38)31-34)21-16-12-8-4-6-10-14-18-23-37-26-28-40(45)33(2)42-37/h30,32-33,35-42,44-45H,3-29,31H2,1-2H3/p+3/t32-,33-,35?,36+,37+,38?,39-,40-/m0/s1 C10154 cpd07044 MNXM59888 Lentiginosine Lentiginosine C8H15NO2 157 ModelSEED 0 1 0 null 0 -42.42 1.89531 10:13.6;11:14.98 10:-3.33;6:9.63;11:-3.22 null null null O[C@H]1C[NH+]2[C@H]([C@@H]1O)CCCC2 SQECYPINZNWUTE-FXQIFTODSA-O 6409 InChI=1S/C8H15NO2/c10-7-5-9-4-2-1-3-6(9)8(7)11/h6-8,10-11H,1-5H2/p+1/t6-,7-,8-/m0/s1 C10155 cpd07045 MNXM60286 Lobelanidine Lobelanidine C22H29NO2 339 ModelSEED 0 1 0 null 0 31.27 1.9299 17:14.7;12:14.1 2:9.56;17:-3.06;12:-3.06 null null null O[C@H](c1ccccc1)C[C@@H]1CCC[C@@H]([NH+]1C)C[C@H](c1ccccc1)O OWGJQNXIWMMDTH-COPRSSIGSA-O 6507 InChI=1S/C22H29NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3/p+1/t19-,20+,21-,22+ C10156 cpd07046 MNXM7494 Lobelanine Lobelanine C22H25NO2 335 ModelSEED 0 1 0 null 0 44.21 1.98176 9:16.32;3:15.68 2:6.58;17:-8.55;12:-7.95 null null null O=C(c1ccccc1)C[C@@H]1CCC[C@@H]([NH+]1C)CC(=O)c1ccccc1 IDEMKXUAULKYJV-BGYRXZFFSA-O 6508 InChI=1S/C22H25NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-16H2,1H3/p+1/t19-,20+ C10157 cpd07047 MNXM61244 Mearsine Mearsine C9H13NO 151 ModelSEED 0 1 0 null 0 10000000 10000000 7:17.44 9:6.47;8:-8.51 null null null C[CH]1C[CH]2NC(=C1C(=O)C2)C XWZBTIGBVQYTRB-UHFFFAOYSA-N 6703 InChI=1S/C9H13NO/c1-5-3-7-4-8(11)9(5)6(2)10-7/h5,7,9H,3-4H2,1-2H3 C10158 cpd07048 MNXM30135 (+)-N-Methylconiine (+)-N-Methylconiine C9H19N 141 ModelSEED 0 1 0 null 0 35.6 1.21731 2:10.31 null null null CCC[C@H]1CCCC[NH+]1C CUBHREGSQFAWDJ-VIFPVBQESA-O 32 InChI=1S/C9H19N/c1-3-6-9-7-4-5-8-10(9)2/h9H,3-8H2,1-2H3/p+1/t9-/m0/s1 C10159 CPD-9426 cpd07049 MNXM62749 Myosmine Myosmine C9H10N2 146 ModelSEED 0 1 0 null 0 67.88 2.09394 10:3.1;4:6.01 null null null c1ccc(cn1)C1=NCCC1 DPNGWXJMIILTBS-UHFFFAOYSA-N HMDB30386 7051 InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2 C10160 cpd07050 MNXM64587 Nicotyrine Nicotyrine C10H10N2 158 ModelSEED 0 1 0 null 0 101.34 2.43109 11:4.54 null null null Cn1cccc1c1cccnc1 RYFOJXFXERAMLS-UHFFFAOYSA-N 7564 InChI=1S/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3 C10161 cpd07051 MNXM64631 Nigrifactin Nigrifactin C12H18N 176 ModelSEED 1 1 0 null 0 87.01 2.3506 4:7.97 null null null C/C=C/C=C/C=C/C1=[NH+]CCCC1 DHQABWCNLXWKMG-ILWUCBPQSA-O 7571 InChI=1S/C12H17N/c1-2-3-4-5-6-9-12-10-7-8-11-13-12/h2-6,9H,7-8,10-11H2,1H3/p+1/b3-2+,5-4+,9-6+ C10162 cpd07052 MNXM64692 Nitramine Nitramine C10H19NO 169 ModelSEED 0 1 0 null 0 -8.93 3.66484 7:14.64 10:9.91;7:-2.96 null null null O[C@@H]1CCCC[C@]21CCC[NH2+]C2 POCJOGNVFHPZNS-ZJUUUORDSA-O 7579 InChI=1S/C10H19NO/c12-9-4-1-2-5-10(9)6-3-7-11-8-10/h9,11-12H,1-8H2/p+1/t9-,10+/m1/s1 C10163 cpd07053 MNXM12691 Picolinic acid Picolinic acid C6H4NO2 122 ModelSEED -1 1 0 null 0 -38.36 1.51584 7:0.99 3:5.53 null null null [O-]C(=O)c1ccccn1 SIOXPEMLGUPBBT-UHFFFAOYSA-M HMDB02243 28747;26128;47159;8201;38184 InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)/p-1 C10164 PICOLINATE cpd07054 MNXM76625 Pinidine Pinidine C9H17N 139 ModelSEED 0 1 0 null 0 43.7 1.1404 2:9.85 null null null C/C=C/[C@H]1CCC[C@H]([NH2+]1)C CXQRNYIKPJXYLU-ZHBVTVBMSA-O 8217 InChI=1S/C9H17N/c1-3-5-9-7-4-6-8(2)10-9/h3,5,8-10H,4,6-7H2,1-2H3/p+1/b5-3+/t8-,9+/m1/s1 C10165 cpd07055 MNXM76951 Piplartine Piplartine C17H19NO5 317 ModelSEED 0 1 0 null 0 -52.63 2.2584 17:-5.79;4:-6.4;6:-8.3;10:-7.1 null null null COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(c1OC)OC VABYUUZNAVQNPG-BQYQJAHWSA-N HMDB30341 8241;92424 InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ C10166 cpd07056 MNXM30146 (+)-Prosopinine (+)-Prosopinine C18H35NO3 313 ModelSEED 0 1 0 null 0 -70.17 1.40979 11:14.5;12:15.31 21:-7.34;2:9.49;11:-2.97;12:-2.74 null null null CCC(=O)CCCCCCCCC[C@@H]1CC[C@@H]([C@H]([NH2+]1)CO)O KYBOBXNXZQTAKA-NXHRZFHOSA-O 43 InChI=1S/C18H35NO3/c1-2-16(21)11-9-7-5-3-4-6-8-10-15-12-13-18(22)17(14-20)19-15/h15,17-20,22H,2-14H2,1H3/p+1/t15-,17-,18+/m1/s1 C10167 cpd07057 MNXM98920 Pseudoconhydrine Pseudoconhydrine C8H17NO 143 ModelSEED 0 1 0 null 0 -16.51 1.03794 10:14.98 10:-2.81;3:9.98 null null null CCC[C@H]1CC[C@@H](C[NH2+]1)O BQSAUYXITCMAKS-YUMQZZPRSA-O 8603 InChI=1S/C8H17NO/c1-2-3-7-4-5-8(10)6-9-7/h7-10H,2-6H2,1H3/p+1/t7-,8-/m0/s1 C10168 CPD-14514 cpd07058 MNXM81188 Ruspolinone Ruspolinone C14H19NO3 249 ModelSEED 0 1 0 null 0 -25.83 1.65923 6:16.06 15:10.37;7:-8.42;12:-7.52;10:-6.37 null null null COc1cc(ccc1OC)C(=O)C[CH]1CCC[NH2+]1 TYXKSMFICLVQCO-UHFFFAOYSA-O 8916 InChI=1S/C14H19NO3/c1-17-13-6-5-10(8-14(13)18-2)12(16)9-11-4-3-7-15-11/h5-6,8,11,15H,3-4,7,9H2,1-2H3/p+1 C10169 cpd07059 MNXM81491 (-)-Santiaguine (-)-Santiaguine C38H48N4O2 592 ModelSEED 0 1 0 null 0 148.24 4.49245 36:9.93;13:-1.08;38:9.33;11:-0.48 null null null O=C([C@@H]1[C@H](c2ccccc2)[C@H]([C@H]1c1ccccc1)C(=O)N1CCCC(=C1)[C@H]1CCCC[NH2+]1)N1CCCC(=C1)[C@H]1CCCC[NH2+]1 OHNNTQXKHRISJP-HLPCWDLKSA-P 114 InChI=1S/C38H48N4O2/c43-37(41-23-11-17-29(25-41)31-19-7-9-21-39-31)35-33(27-13-3-1-4-14-27)36(34(35)28-15-5-2-6-16-28)38(44)42-24-12-18-30(26-42)32-20-8-10-22-40-32/h1-6,13-16,25-26,31-36,39-40H,7-12,17-24H2/p+2/t31-,32-,33-,34-,35-,36-/m1/s1 C10170 cpd07060 MNXM9368 (-)-Sedamine (-)-Sedamine C14H21NO 219 ModelSEED 0 1 0 null 0 32.81 1.43681 10:14.4 3:9.25;10:-3.06 null null null C[NH+]1CCCC[C@H]1C[C@@H](c1ccccc1)O GOWRYACIDZSIHI-KBPBESRZSA-O 116 InChI=1S/C14H21NO/c1-15-10-6-5-9-13(15)11-14(16)12-7-3-2-4-8-12/h2-4,7-8,13-14,16H,5-6,9-11H2,1H3/p+1/t13-,14-/m0/s1 C10171 cpd07061 MNXM18941 prolb Stachydrine C7H13NO2 143 ModelSEED 0 1 0 null 0 10000000 10000000 3:2.26 null null null [O-]C(=O)[C@@H]1CCC[N+]1(C)C CMUNUTVVOOHQPW-LURJTMIESA-N HMDB04827 35280;26272;26748;28218;9247;44813;21451;44810 InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 C10172 prolb CPD-821 cpd07062 MNXM97611 Swainsonine Swainsonine C8H15NO3 173 ModelSEED 0 1 0 null 0 -82.26 1.83188 5:14.51;12:15.16;11:13.53 12:-3.22;5:-2.97;11:-3.35;7:9.37 null null null O[C@@H]1C[NH+]2[C@@H]([C@@H]1O)[C@H](O)CCC2 FXUAIOOAOAVCGD-WCTZXXKLSA-O 9367 InChI=1S/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/p+1/t5-,6-,7-,8-/m1/s1 C10173 cpd07063 MNXM76945 Trichostachine Trichostachine C16H17NO3 271 ModelSEED 0 1 0 null 0 -2.61 2.9604 15:0.06;4:-9.22;6:-7.03 null null null O=C(N1CCCC1)/C=C/C=C/c1ccc2c(c1)OCO2 GQIJYUMTOUBHSH-IJIVKGSJSA-N HMDB29374 9691 InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2/b5-1+,6-2+ C10174 cpd07064 MNXM80198 Quercetin 3-(2G-xylosylrutinoside) Quercetin 3-(2G-xylosylrutinoside) C32H38O20 742 ModelSEED 0 1 0 null 0 -586.77 5.60978 9:12.53;47:11.89;51:7.94;52:7.02;50:10.99;25:12.99 25:-3.74;9:-3.74;28:-3.51;47:-6.32;50:-3.85;20:-3.52 null null null [O-]c1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)c1ccc(c(c1)O)O RLTNQOUWXZXZCS-VMMUDTPISA-M 28402;26477;8701 InChI=1S/C32H38O20/c1-9-19(38)23(42)26(45)30(48-9)47-8-17-21(40)24(43)29(52-31-25(44)20(39)15(37)7-46-31)32(50-17)51-28-22(41)18-14(36)5-11(33)6-16(18)49-27(28)10-2-3-12(34)13(35)4-10/h2-6,9,15,17,19-21,23-26,29-40,42-45H,7-8H2,1H3/p-1/t9-,15+,17+,19-,20-,21+,23+,24-,25+,26+,29+,30+,31-,32-/m0/s1 C10175 CPD-5781 cpd07065 MNXM80770 Rhamnetin Rhamnetin C16H11O7 315 ModelSEED -1 1 0 null 0 -162.43 2.72942 15:4.63;22:12.55;12:10.24;23:8.85 15:-7.34;23:-6.74;22:-6.32;14:-6.44;10:-8.6;12:-3.85 null null null COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O JGUZGNYPMHHYRK-UHFFFAOYSA-M 74992;8823 InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3/p-1 C10176 CPD-13511 cpd07066 MNXM81023 Robinetin Robinetin C15H9O7 301 ModelSEED -1 1 0 null 0 -177.08 2.71708 22:7.61;20:8.44;16:11.8;9:4.7;17:14.01 14:-8.41;16:-6.38;17:-6.38;20:-7.05;9:-7.3;22:-7 null null null [O-]c1ccc2c(c1)oc(c(c2=O)O)c1cc(O)c(c(c1)O)O SOEDEYVDCDYMMH-UHFFFAOYSA-M 8876 InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H/p-1 C10177 cpd07067 MNXM81031 Robinin Robinin C33H40O19 740 ModelSEED 0 1 0 null 0 -549.28 5.63669 13:12.26;20:13.8;17:13.15;40:9.73;42:8.51;47:12.72 13:-3.74;17:-3.74;47:-3.74;50:-3.51;10:-3.51;20:-3.51 null null null Oc1ccc(cc1)c1oc2cc(O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O PEFASEPMJYRQBW-HKWQTAEVSA-M 8878 InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/p-1/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1 C10178 cpd07068 MNXM108573 Robustaflavone Robustaflavone C30H17O10 537 ModelSEED -1 1 0 null 0 -203.34 5.00646 28:8.89;24:8.24;10:10.8;14:6.75;40:7.39;39:11.45 39:-3.82;14:-7.15;24:-6.53;10:-3.94;40:-7.03;28:-6.39 null null null Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)c1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)[O-])[O-] BORWSEZUWHQTOK-UHFFFAOYSA-L 8881;66307 InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)23-11-22(37)29-26(39-23)12-20(35)27(30(29)38)17-7-14(3-6-18(17)33)24-10-21(36)28-19(34)8-16(32)9-25(28)40-24/h1-12,31-35,38H/p-2 C10179 cpd07069 MNXM81492 Santin Santin C18H16O7 344 ModelSEED 0 1 0 null 0 -141.83 2.81509 16:7.62;10:11.58 16:-6.2;13:-7.49;24:-6.16;14:-6.84;10:-2.99 null null null COc1ccc(cc1)c1oc2cc([O-])c(c(c2c(=O)c1OC)O)OC DWZAJFZEYZIHPO-UHFFFAOYSA-M 9024 InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,19-20H,1-3H3/p-1 C10180 cpd07070 MNXM81604 Schaftoside Schaftoside C26H27O14 563 ModelSEED -1 1 0 null 0 -410.64 4.4 36:13.24;17:10.79;35:8.72;39:13.8;38:12.72;16:6.41 38:-3.54;30:-3.54;34:-3.5;39:-3.49;36:-3.49;17:-3.93 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c([O-])c([C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)c2c(c1=[O+])c([O-])cc(o2)c1ccc(cc1)O MMDUKUSNQNWVET-VYUBKLCTSA-M 9047 InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/p-1/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1 C10181 cpd07071 MNXM95768 Sciadopitysin Sciadopitysin C33H23O10 579 ModelSEED -1 1 0 null 0 -159.39 5.13189 14:16.32;40:9.94;13:6.94;29:15.61;16:11.26 16:-3.82;13:-7.15;33:-5.9;40:-3.83;41:-6.38;20:-6.86 null null null COc1ccc(cc1)c1cc([O-])c2c(o1)c(c(cc2=[O+])[O-])c1cc(ccc1OC)c1cc(=O)c2c(o1)cc(cc2O)OC YCXRBCHEOFVYEN-UHFFFAOYSA-L 9050 InChI=1S/C33H24O10/c1-39-18-7-4-16(5-8-18)27-15-25(38)32-23(36)13-22(35)30(33(32)43-27)20-10-17(6-9-26(20)41-3)28-14-24(37)31-21(34)11-19(40-2)12-29(31)42-28/h4-15,34-36H,1-3H3/p-2 C10182 cpd07072 MNXM81659 Scullcapflavone II Scullcapflavone II C19H18O8 374 ModelSEED 0 1 0 null 0 -167.88 3.30068 11:11.06;25:8.05;12:15.19 8:-7.34;23:-6.2;13:-8.03;17:-6.74;25:-6.59;11:-2.89 null null null COc1cccc(c1c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)OC)O GMQFOKBGMKVUQZ-UHFFFAOYSA-N 9061 InChI=1S/C19H18O8/c1-23-11-7-5-6-9(20)13(11)12-8-10(21)14-15(22)17(24-2)19(26-4)18(25-3)16(14)27-12/h5-8,20,22H,1-4H3 C10183 cpd07073 MNXM7762 Scutellarein Scutellarein C15H9O6 285 ModelSEED -1 1 0 null 0 -138.82 2.63895 12:10.58;14:6.66;21:8.72;15:13.28;9:16.76 10:-7.76;14:-7.37;12:-4.16;21:-6.39;15:-6.59 null null null Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)O)[O-] JVXZRQGOGOXCEC-UHFFFAOYSA-M 78328;9062 InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H/p-1 C10184 CPD-12726 cpd07074 MNXM21735 Sexangularetin Sexangularetin C16H11O7 315 ModelSEED -1 1 0 null 0 -162.43 2.72942 23:9.59;14:7.99;17:4.61;13:12.04 11:-8.65;14:-6.2;23:-6.41;8:-6.9;17:-7.35;13:-3.77 null null null COC1=c2[oH+]c(c3ccc(cc3)O)c(c(c2C(=[O+])C=C1[O-])[O-])[O-] AZFYHRHUTXBGJS-UHFFFAOYSA-M 9131 InChI=1S/C16H12O7/c1-22-15-10(19)6-9(18)11-12(20)13(21)14(23-16(11)15)7-2-4-8(17)5-3-7/h2-6,17-19,21H,1H3/p-1 C10185 CPD-16764 cpd07075 MNXM82157 Sinensetin Sinensetin C20H20O7 372 ModelSEED 0 1 0 null 0 -113.75 3.36209 9:14.73 23:-6.05;24:-6.57;10:-8.06;12:-7.56;15:-7.1;6:-8.62 null null null COc1ccc(cc1OC)c1cc(=O)c2c(o1)cc(c(c2OC)OC)OC LKMNXYDUQXAUCZ-UHFFFAOYSA-N HMDB36633 9159 InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3 C10186 cpd07076 MNXM83180 Swertiajaponin Swertiajaponin C22H22O11 462 ModelSEED 0 1 0 null 0 -307.63 3.37879 31:8.3;13:12.94;10:9.56;18:14.64;22:13.74;32:11.71 13:-3.54;18:-3.5;22:-3.49;31:-6.32;23:-2.9;10:-3.93 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O UMWNGGYPGAHOPP-IBKWXVHQSA-M HMDB30569 9369 InChI=1S/C22H24O11/c1-31-13-6-14-16(11(26)5-12(32-14)8-2-3-9(24)10(25)4-8)19(28)17(13)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,14-16,18,20-25,27-30H,7H2,1H3/p-1/t14?,15-,16?,18-,20+,21-,22+/m1/s1 C10187 cpd07077 MNXM83299 Tamarixetin Tamarixetin C16H11O7 315 ModelSEED -1 1 0 null 0 -162.43 2.72942 10:11.53;15:7.49;13:4.62;21:10.02 13:-7.34;22:-6.63;15:-7.05;8:-8.62;21:-5.13;10:-3.85 null null null COc1ccc(cc1O)c1[oH+]c2=CC(=CC(=[O+])c2c(c1[O-])[O-])[O-] FPLMIPQZHHQWHN-UHFFFAOYSA-M HMDB02937 67492;9393 InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3/p-1 C10188 cpd07078 MNXM83315 Tambulin Tambulin C18H15O7 343 ModelSEED -1 1 0 null 0 -133.13 2.95795 13:10.73;17:4.74 24:-6.11;11:-8.81;17:-7.29;8:-7.75;14:-6.73;13:-3.77 null null null COc1ccc(cc1)c1oc2c(OC)c(OC)cc(c2c(=O)c1O)O KAPZSMYEZDLAFB-UHFFFAOYSA-N 9395 InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-15(21)14(20)13-11(19)8-12(23-2)17(24-3)18(13)25-16/h4-8,19,21H,1-3H3 C10189 cpd07079 MNXM83332 Tangeretin Tangeretin C20H20O7 372 ModelSEED 0 1 0 null 0 -113.75 3.36209 12:14.71 17:-7.71;26:-6.02;13:-8.92;14:-8.25;8:-7.1;11:-6.56 null null null COc1ccc(cc1)c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OC ULSUXBXHSYSGDT-UHFFFAOYSA-N HMDB30539 9400 InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3 C10190 cpd07080 MNXM87172 Thymonin Thymonin C18H16O8 360 ModelSEED 0 1 0 null 0 -182.53 3.11857 17:9.75;25:9.05;11:12.57;12:16.01 8:-6.92;11:-4.08;24:-6.35;17:-5.46;14:-7.68;25:-5.53 null null null COc1cc(ccc1O)c1cc(=O)c2c(o1)c(OC)c(c(c2O)O)OC BAIRXMVFPKLWSE-UHFFFAOYSA-N HMDB37334 9582 InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)15(22)17(24-2)18(25-3)16(13)26-11/h4-7,19,21-22H,1-3H3 C10191 cpd07081 MNXM1343 Tricetin Tricetin C15H10O7 302 ModelSEED 0 1 0 null 0 -187 2.69108 22:7.73;10:11.02;21:13.47;20:11.62;7:16.9;14:7.09 10:-3.82;22:-7.04;21:-6.38;20:-6.38;8:-7.75;14:-7.03 null null null [O-]c1cc(O)c2c(c1)oc(cc2=O)c1cc(O)c(c(c1)O)O ARSRJFRKVXALTF-UHFFFAOYSA-M HMDB29620 507499;44171;9680;60045 InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H/p-1 C10192 CPD-12570 cpd07082 MNXM1632 Tricin Tricin C17H14O7 330 ModelSEED 0 1 0 null 0 -157.7 2.77512 22:8.65;7:16.39;14:7.27;10:11.27 10:-3.82;8:-7.89;22:-5.86;20:-6.35;21:-7.03;14:-7.03 null null null COc1cc(cc(c1O)OC)c1cc(=O)c2c(o1)cc(cc2O)[O-] HRGUSFBJBOKSML-UHFFFAOYSA-M 59979;9694;60016 InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3/p-1 C10193 CPD-12572 cpd07083 MNXM88769 Velloquercetin Velloquercetin C20H15O7 367 ModelSEED -1 1 0 null 0 -143.58 3.6664 16:4.82;27:8.86;24:12.55;10:10.38 16:-7.25;10:-3.86;27:-6.74;24:-6.32;14:-6.71;12:-8.6 null null null CC(=C)[CH]1Cc2c(O1)cc1c(c2O)c(=O)c(c(o1)c1ccc(c(c1)O)O)O YFDRNZOCVRPNBL-UHFFFAOYSA-M 9941 InChI=1S/C20H16O7/c1-8(2)13-6-10-14(26-13)7-15-16(17(10)23)18(24)19(25)20(27-15)9-3-4-11(21)12(22)5-9/h3-5,7,13,21-23,25H,1,6H2,2H3/p-1 C10194 cpd07084 MNXM113886 Vicenin-2 Vicenin-2 C27H29O15 593 ModelSEED -1 1 0 null 0 -448.86 4.52882 10:13.24;22:10.79;40:8.72;35:13.79;8:12.72;21:6.41 8:-3.54;35:-3.54;39:-3.5;9:-3.5;10:-3.49;22:-3.93 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c2oc(cc(c2c(=[O+])c(c1[O-])[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)[O-])c1ccc(cc1)O FIAAVMJLAGNUKW-VQVVXJKKSA-M HMDB30708 69814;9974;75440 InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2/p-1/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1 C10195 cpd07085 MNXM88922 Violanthin Violanthin C27H29O14 577 ModelSEED -1 1 0 null 0 -412.63 4.49415 40:13.24;21:10.79;39:8.72;9:13.8;8:12.72;20:6.41 8:-3.54;34:-3.54;38:-3.5;40:-3.49;9:-3.49;21:-3.93 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c([O-])c([C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2c(c1=[O+])c([O-])cc(o2)c1ccc(cc1)O MVOUGOXRXQDXDC-RSPRXDBDSA-M 9992 InChI=1S/C27H30O14/c1-8-17(31)21(35)23(37)27(39-8)16-20(34)15(26-24(38)22(36)18(32)13(7-28)41-26)19(33)14-11(30)6-12(40-25(14)16)9-2-4-10(29)5-3-9/h2-6,8,13,17-18,21-24,26-29,31-38H,7H2,1H3/p-1/t8-,13+,17-,18+,21+,22-,23+,24+,26-,27-/m0/s1 C10196 cpd07086 MNXM4878 Wogonin Wogonin C16H12O5 284 ModelSEED 0 1 0 null 0 -93.39 2.35176 14:7.81;7:15.89;10:11.79 14:-6.18;12:-6.85;10:-3.75;8:-7.88 null null null COc1c(O)cc(c2c1oc(cc2=O)c1ccccc1)O XLTFNNCXVBYBSX-UHFFFAOYSA-M 10043;78338 InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3/p-1 C10197 CPD-12727 cpd07087 MNXM30242 (-)-Acanthocarpan (-)-Acanthocarpan C17H12O7 328 ModelSEED 0 1 0 null 0 -178.97 7.97156 5:12.33 7:-6.33;21:-9.27;23:-7.29;18:-7.82;10:-6.84;5:-3.97 null null null O[C@]12COc3c([C@@H]2Oc2c1cc1OCOc1c2)ccc1c3OCO1 OOCFJEXFOZXGCV-DLBZAZTESA-N 73 InChI=1S/C17H12O7/c18-17-5-19-14-8(1-2-10-15(14)23-7-20-10)16(17)24-11-4-13-12(3-9(11)17)21-6-22-13/h1-4,16,18H,5-7H2/t16-,17+/m0/s1 C10198 cpd07088 MNXM10606 Afrormosin Afrormosin C17H14O5 298 ModelSEED 0 1 0 null 0 -78.74 2.4532 14:7.92 8:-7.92;21:-6.09;13:-6.72;14:-6.13 null null null COc1ccc(cc1)c1coc2c(c1=O)cc(c(c2)[O-])OC KJGPBYUQZLUKLL-UHFFFAOYSA-M 2506 InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-14(18)16(21-2)7-12(15)17(13)19/h3-9,18H,1-2H3/p-1 C10199 CPD-7026 cpd07089 MNXM5501 Anhydroglycinol Anhydroglycinol C15H10O4 254 ModelSEED 0 1 0 null 0 -51.01 3.69896 19:9.25;18:8.52 18:-6.05;4:-3.21;19:-5.56;11:-7.09 null null null Oc1ccc2c(c1)OCc1c2oc2c1ccc(c2)O WYIDBNAGSMCMET-UHFFFAOYSA-N 2727 InChI=1S/C15H10O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,16-17H,7H2 C10200 CPD-11782 cpd07090 MNXM44205 Betavulgarin Betavulgarin C17H12O6 312 ModelSEED 0 1 0 null 0 -120.25 3.94548 21:8.66 12:-9.99;6:-6.78;21:-6.11;16:-7.6;10:-8.3 null null null COc1c2OCOc2cc2c1c(=O)c(co2)c1ccccc1O NDVRQFZUJRMKKP-UHFFFAOYSA-N 3081 InChI=1S/C17H12O6/c1-20-17-14-12(6-13-16(17)23-8-22-13)21-7-10(15(14)19)9-4-2-3-5-11(9)18/h2-7,18H,8H2,1H3 C10201 cpd07091 MNXM44642 Bowdichione Bowdichione C16H10O6 298 ModelSEED 0 1 0 null 0 -113.61 2.78022 6:14.02;22:7.07 8:-7.87;22:-7.39;19:-6.78 null null null COC1=CC(=O)C(=CC1=O)c1coc2c(c1=O)ccc(c2)[O-] GCAIEHBYLQNGAF-UHFFFAOYSA-M 3162 InChI=1S/C16H10O6/c1-21-15-6-12(18)10(5-13(15)19)11-7-22-14-4-8(17)2-3-9(14)16(11)20/h2-7,17H,1H3/p-1 C10202 cpd07092 MNXM103391 Cajanin Cajanin C16H12O6 300 ModelSEED 0 1 0 null 0 -132.87 2.50401 19:8.16;10:9.74;22:10.38 19:-6.17;22:-6.04;10:-3.83;8:-8;14:-6.42 null null null COc1cc(O)c2c(c1)occ(c2=O)c1ccc(cc1O)O ALFNTRJPGFNJQV-UHFFFAOYSA-M HMDB32696 70036;3297 InChI=1S/C16H12O6/c1-21-9-5-13(19)15-14(6-9)22-7-11(16(15)20)10-3-2-8(17)4-12(10)18/h2-7,17-19H,1H3/p-1 C10203 cpd07093 MNXM103392 Cajanol Cajanol C17H16O6 316 ModelSEED 0 1 0 null 0 -123.99 2.50362 10:10.03;23:9.09;7:14.72 8:-8.53;14:-6.52;10:-3.82;23:-6.02;6:-7.08;19:-6 null null null COc1cc(O)c2c(c1)OC[CH](C2=O)c1ccc(cc1OC)O RYYWWFXWFMYKJM-GFCCVEGCSA-N HMDB33924 70034;3298 InChI=1S/C17H16O6/c1-21-10-6-13(19)16-15(7-10)23-8-12(17(16)20)11-4-3-9(18)5-14(11)22-2/h3-7,12,18-19H,8H2,1-2H3/t12-/m1/s1 C10204 cpd07094 MNXM8452 Coumestrol Coumestrol C15H8O5 268 ModelSEED 0 1 0 null 0 -90.14 3.44347 20:8.25;19:9.17 19:-5.56;10:-8.46;20:-6.07;6:-4.32 null null null Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc(c2)O ZZIALNLLNHEQPJ-UHFFFAOYSA-M HMDB02326 3908 InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H/p-1 C10205 CPD-11779 cpd07095 MNXM47796 Cristacarpin Cristacarpin C21H22O5 354 ModelSEED 0 1 0 null 0 -85.76 4.57631 20:9.11;7:12.41 20:-6.02;21:-6.07;4:-7.29;12:-6.64;7:-3.94 null null null COc1ccc2c(c1CC=C(C)C)O[C@@H]1[C@@]2(O)COc2c1ccc(c2)O ZHPYEBFYLDGZKF-LEWJYISDSA-N HMDB34025 3917 InChI=1S/C21H22O5/c1-12(2)4-6-14-17(24-3)9-8-16-19(14)26-20-15-7-5-13(22)10-18(15)25-11-21(16,20)23/h4-5,7-10,20,22-23H,6,11H2,1-3H3/t20-,21+/m0/s1 C10206 cpd07096 MNXM48158 Cyclokievitone Cyclokievitone C20H18O6 354 ModelSEED 0 1 0 null 0 -134.76 3.48942 23:8.72;13:16.12;15:10.11;26:10.91 11:-7.18;23:-6.08;26:-6.02;4:-6.48;15:-3.78;14:-8.51 null null null Oc1ccc(c(c1)O)[CH]1COc2c(C1=O)c(O)cc1c2C=CC(O1)(C)C AWLFGFDTGPLHKG-UHFFFAOYSA-N HMDB33983 4019 InChI=1S/C20H18O6/c1-20(2)6-5-12-16(26-20)8-15(23)17-18(24)13(9-25-19(12)17)11-4-3-10(21)7-14(11)22/h3-8,13,21-23H,9H2,1-2H3 C10207 cpd07097 MNXM1227 Daidzein Daidzein C15H10O4 254 ModelSEED 0 1 0 null 0 -68.56 2.22009 13:7.46;19:8.98 13:-6.99;19:-6;8:-7.77 null null null Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)[O-] ZQSIJRDFPHDXIC-UHFFFAOYSA-M HMDB03312 28197;23558;4306;77764 InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H/p-1 C10208 DAIDZEIN cpd07098 MNXM40412 Afzelechin-(4alpha->8)-afzelechin Afzelechin-(4alpha->8)-afzelechin C30H26O10 546 ModelSEED 0 1 0 null 0 -233.96 4.66566 31:8.9;11:9.78;16:8.38;39:11.07;40:10.47;20:9.34 7:-3.34;33:-3.17;11:-5.86;39:-5.96;20:-5.96;40:-5.83 null null null Oc1ccc(cc1)[C@H]1Oc2c(C[C@@H]1O)c(O)cc(c2[C@H]1[C@H](O)[C@H](Oc2c1c(O)cc(c2)O)c1ccc(cc1)O)O JESPWQGCCOLVKQ-AVFWISQGSA-N 2508 InChI=1S/C30H26O10/c31-15-5-1-13(2-6-15)28-22(37)11-18-19(34)12-21(36)25(30(18)40-28)26-24-20(35)9-17(33)10-23(24)39-29(27(26)38)14-3-7-16(32)8-4-14/h1-10,12,22,26-29,31-38H,11H2/t22-,26-,27-,28+,29+/m0/s1 C10209 cpd07099 MNXM40466 Agrimoniin Agrimoniin C82H51O52 1867 ModelSEED -3 1 0 null 0 10000000 10000000 123:7.34;104:7.62;22:6.82;40:6.44;134:5.1;103:7.09 123:-6.26;104:-6.73;22:-6.73;8:-6.73;103:-6.73;40:-6.73 null null null O=C(c1cc(O)c(c(c1)Oc1c(cc(c(c1O)O)O)C(=O)O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O)[O-])O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O BZAFROBDXRJYTQ-JVEQELPQSA-L 581177;2517;583079 InChI=1S/C82H54O52/c83-24-1-14(71(112)133-81-69-67(129-76(117)19-7-29(88)50(98)59(107)41(19)43-21(78(119)131-69)9-31(90)52(100)61(43)109)65-35(125-81)12-122-72(113)15-3-25(84)46(94)55(103)37(15)39-17(74(115)127-65)5-27(86)48(96)57(39)105)2-34(45(24)93)124-64-23(11-33(92)54(102)63(64)111)80(121)134-82-70-68(130-77(118)20-8-30(89)51(99)60(108)42(20)44-22(79(120)132-70)10-32(91)53(101)62(44)110)66-36(126-82)13-123-73(114)16-4-26(85)47(95)56(104)38(16)40-18(75(116)128-66)6-28(87)49(97)58(40)106/h1-11,35-36,65-70,81-111H,12-13H2/p-2/t35-,36-,65-,66-,67+,68+,69-,70-,81-,82-/m1/s1 C10210 cpd07100 MNXM40883 Alnusiin Alnusiin C41H25O26 933 ModelSEED -1 1 0 null 0 10000000 10000000 53:6.77;52:8.36;39:8.95;32:7.15;62:6.3;33:7.58 30:-6.52;53:-6.57;52:-6.45;33:-6.73;32:-6.73;39:-4.79 null null null O[CH]1O[C@@H]2COC(=O)c3cc(O)c(c(c3Oc3c(c4c5c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c5oc(=O)c4cc3[O-])O)[O-])O)O OAZHOQDMOPZBMN-RBKPYHMISA-J 2606 InChI=1S/C41H26O26/c42-12-1-7-18(26(51)22(12)47)19-8(2-13(43)23(48)27(19)52)39(58)67-35-34(66-38(7)57)32-17(62-41(35)60)6-61-36(55)11-5-14(44)24(49)29(54)30(11)63-31-16(46)4-9-20(28(31)53)21-10(40(59)64-32)3-15(45)25(50)33(21)65-37(9)56/h1-5,17,32,34-35,41-54,60H,6H2/p-4/t17-,32-,34+,35-,41?/m1/s1 C10211 CPD-17779 cpd07101 MNXM45788 Casuarictin Casuarictin C41H27O26 935 ModelSEED -1 1 0 null 0 10000000 10000000 67:7.34;59:6.56;55:6.99;48:10.71;65:10.23;62:7.78 44:-6.52;65:-6.52;48:-6.52;54:-6.52;67:-6.73;62:-6.73 null null null O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O SWRFKGRMQVLMKA-JIZJWZDPSA-L 3461 InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H,7H2/p-2/t19-,33-,34+,35-,41+/m1/s1 C10212 CPD-17777 cpd07102 MNXM45790 Casuarinin Casuarinin C41H27O26 935 ModelSEED -1 1 0 null 0 10000000 10000000 48:6.52;55:6.95;46:10.72;51:7.75;47:7.32;41:10.09 38:-6.52;46:-6.52;41:-6.51;40:-6.53;51:-6.73;55:-6.73 null null null O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1COC(=O)c2cc(O)c(c(c2c2c(C(=O)O[C@H]1[C@@H]1OC(=O)c3cc(O)c(c(c3c3c4C(=O)O[C@H]1[C@@H](O)c4c(O)c(c3O)O)O)O)cc(O)c(c2O)O)O)O MMQXBTULXAEKQE-VSLJGAQWSA-L HMDB30632 3462 InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2/p-2/t16-,32+,34-,35+,36+/m1/s1 C10213 cpd07103 MNXM46260 Chebulagic acid Chebulagic acid C41H29O27 953 ModelSEED -1 1 0 null 0 10000000 10000000 54:7.2;67:3.15;37:8.38;46:10.48;50:7.64;49:6.72 42:-6.52;52:-6.52;37:-6.41;50:-6.71;46:-4.78;54:-6.73 null null null [O-]C(=O)C[C@@H]1C(=O)O[C@@H]2[C@H]3COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@@H]2[C@@H](OC(=O)c2c5[C@H]1[C@H](O)C(=O)Oc5c(c(c2)O)O)[C@@H](O3)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c4O)O)O)O HGJXAVROWQLCTP-YABCKIEDSA-L 3583 InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/p-2/t12-,18+,22-,30-,31+,33-,34+,41-/m0/s1 C10214 cpd07104 MNXM46261 Chebulinic acid Chebulinic acid C41H31O27 955 ModelSEED -1 1 0 null 0 10000000 10000000 54:7.74;50:6.85;49:7.31;37:8.4;67:3.16;46:11.13 45:-5.9;44:-5.9;37:-6.41;49:-6.71;54:-6.71;46:-4.78 null null null [O-]C(=O)C[C@@H]1C(=O)O[C@@H]2[C@@H](COC(=O)c3cc(O)c(c(c3)O)O)O[C@H]([C@@H]([C@H]2OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2c3[C@H]1[C@H](O)C(=O)Oc3c(c(c2)O)O)OC(=O)c1cc(O)c(c(c1)O)O YGVHOSGNOYKRIH-FJPMMHPYSA-L 3584 InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/p-2/t14-,22+,24-,30-,31+,33-,34+,41-/m0/s1 C10215 cpd07105 MNXM3575 Daidzin Daidzin C21H20O9 416 ModelSEED 0 1 0 null 0 -227.04 3.00725 30:15.2;29:13.53;28:8.96;23:12.65;27:14.6 23:-3.74;27:-3.51;29:-3.49;28:-6;17:-4.11;30:-2.9 null null null OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O KYQZWONCHDNPDP-QNDFHXLGSA-N HMDB33991 42202;42197;4307;86150 InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 C10216 CPD-3424 cpd07106 MNXM46799 Cinchonain 1a Cinchonain 1a C24H20O9 452 ModelSEED 0 1 0 null 0 -225.48 3.78842 30:12.76;27:9.2;33:12.16;32:8.71;17:8.23;23:14.27 33:-6.29;30:-6.29;17:-6.09;23:-3.18;27:-6.3;32:-6.3 null null null O=C1Oc2cc(O)c3c(c2[C@H](C1)c1ccc(c(c1)O)O)O[C@@H]([C@@H](C3)O)c1ccc(c(c1)O)O LKCOZWLUAKSRQM-UMAWSMADSA-N 3702 InChI=1S/C24H20O9/c25-14-3-1-10(5-17(14)28)12-8-21(31)32-20-9-16(27)13-7-19(30)23(33-24(13)22(12)20)11-2-4-15(26)18(29)6-11/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19-,23-/m1/s1 C10217 cpd07107 MNXM47651 Coriariin A Coriariin A C82H56O52 1872 ModelSEED -2 1 0 null 0 10000000 10000000 8:6.53;50:7.53;131:6.92;118:5.11;103:7.93;107:7.22 7:-6.52;50:-6.26;8:-6.73;103:-6.73;131:-6.73;107:-6.73 null null null O=C(c1cc(O)c(c(c1)Oc1c(cc(c(c1O)O)O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O)[O-])O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O BGZMXYWCTRIUII-YLVKXZTISA-K 3883 InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(16-122-76(117)23-11-37(92)54(102)59(107)45(23)47-25(78(119)127-65)13-39(94)56(104)61(47)109)125-81(69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)133-75(116)22-9-36(91)53(101)42(10-22)124-64-27(15-41(96)58(106)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82)17-123-77(118)24-12-38(93)55(103)60(108)46(24)48-26(79(120)128-66)14-40(95)57(105)62(48)110/h1-15,43-44,65-70,81-111H,16-17H2/p-3/t43-,44-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1 C10218 cpd07108 MNXM47653 Corilagin Corilagin C27H22O18 634 ModelSEED 0 1 0 null 0 10000000 10000000 34:7.21;22:11.01;37:11.78;26:10.22;11:7.7;30:6.72 22:-6.52;26:-6.52;9:-5.9;11:-6.71;36:-6.4;37:-6.4 null null null O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]1[C@H]([C@@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(O)c(c3O)O)O)O TUSDEZXZIZRFGC-XIGLUPEJSA-M HMDB31457 3884 InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/p-1/t13-,19-,22-,23+,27+/m1/s1 C10219 CPD-17770 cpd07109 MNXM36091 3,5-Di-O-galloyl-4-O-digalloylquinic acid 3,5-Di-O-galloyl-4-O-digalloylquinic acid C35H27O22 799 ModelSEED -1 1 0 null 0 -709.81 5.76891 20:6.85;45:7.77;31:2.36;42:8.64;56:7.32;41:11.26 57:-5.9;55:-5.9;41:-5.91;42:-4.77;45:-6.71;20:-6.71 null null null O=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)O[C@@H]1[C@H](OC(=O)c2cc(O)c(c(c2)O)O)C[C@@](C[C@H]1OC(=O)c1cc(O)c(c(c1)O)O)(O)C(=O)[O-] IECIGJUPCKCYMX-ZVLUUUFJSA-L 1394 InChI=1S/C35H28O22/c36-15-1-11(2-16(37)25(15)43)30(47)54-22-8-14(7-21(42)28(22)46)33(50)57-29-23(55-31(48)12-3-17(38)26(44)18(39)4-12)9-35(53,34(51)52)10-24(29)56-32(49)13-5-19(40)27(45)20(41)6-13/h1-8,23-24,29,36-46,53H,9-10H2,(H,51,52)/p-2/t23-,24-,29-,35+/m1/s1 C10220 cpd07110 MNXM14130 Epicatechin-(4beta->8)-ent-epicatechin Epicatechin-(4beta->8)-ent-epicatechin C30H26O12 578 ModelSEED 0 1 0 null 0 -312.92 5.04501 20:8.08;28:10.41;33:9.31;11:11.03;13:8.88;41:8.51 13:-6.05;42:-6.29;21:-6.29;33:-6.06;11:-5.86;28:-5.83 null null null Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O XFZJEEAOWLFHDH-DQPHOHOGSA-N InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28-,29+/m0/s1 C10221 cpd07111 MNXM46835 [Epicatechin-(4beta->8)]5-epicatechin [Epicatechin-(4beta->8)]5-epicatechin C90H74O36 1730 ModelSEED 0 1 0 null 0 -931.4 15.5818 83:8.47;125:9.18;116:8.92;62:8.21;41:7.84;104:8.69 63:-6.29;116:-5.86;125:-6.3;62:-6.3;41:-6.3;20:-6.3 null null null Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)O)O)O)O)O)O)c1ccc(c(c1)O)O UUOWTYGESRVWCF-WKWFDMPLSA-N HMDB37658 10150;81230 InChI=1S/C90H74O36/c91-33-19-48(105)60-59(20-33)121-81(28-2-8-36(93)43(100)14-28)75(116)70(60)62-50(107)23-52(109)64-72(77(118)83(123-87(62)64)30-4-10-38(95)45(102)16-30)66-54(111)25-56(113)68-74(79(120)85(125-89(66)68)32-6-12-40(97)47(104)18-32)69-57(114)26-55(112)67-73(78(119)84(126-90(67)69)31-5-11-39(96)46(103)17-31)65-53(110)24-51(108)63-71(76(117)82(124-88(63)65)29-3-9-37(94)44(101)15-29)61-49(106)22-41(98)34-21-58(115)80(122-86(34)61)27-1-7-35(92)42(99)13-27/h1-20,22-26,58,70-85,91-120H,21H2/t58-,70-,71+,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-/m1/s1 C10222 cpd07112 MNXM724636 Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate ester Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate ester C37H30O17 746 ModelSEED 0 1 0 null 0 -474.59 6.35549 41:9.18;52:7.26;53:11.79;20:11.19;42:8.62;19:8.06 41:-5.87;53:-5.9;54:-5.9;21:-6.36;20:-6.36;42:-6.3 null null null Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O LQQNPVZIFKLQPE-RGOYVLDUSA-N HMDB37650 4807 InChI=1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(13-4-22(44)31(48)23(45)5-13)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)12-1-2-17(39)19(41)3-12/h1-9,11,27,30,33-35,38-50H,10H2/t27-,30-,33-,34-,35-/m1/s1 C10223 cpd07113 MNXM12983 Eugeniin Eugeniin C41H28O26 936 ModelSEED -2 1 0 null 0 10000000 10000000 54:10.36;59:7.98;62:6.56;63:7.27;67:6.97;55:7.58 65:-6.52;54:-6.52;59:-6.71;63:-6.71;55:-6.71;53:-6.4 null null null O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H](O[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O JCGHAEBIBSEQAD-UUUCSUBKSA-M HMDB39265 4916;65872 InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2/p-1/t23-,33-,34+,35-,41+/m1/s1 C10224 CPD-8949 cpd07114 MNXM52215 ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol C45H38O16 834 ModelSEED 0 1 0 null 0 -388.58 7.273 47:10.83;51:8.91;40:8.54;19:8.1;60:9.38;20:11.99 51:-5.85;61:-6.29;41:-6.29;20:-6.29;47:-5.61;60:-6.3 null null null Oc1ccc2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)c2C[C@H](O)[C@H](Oc2c(c1O)[C@@H]1[C@@H](O)[C@@H](Oc2c1ccc(c2)O)c1ccc(c(c1)O)O)c1ccc(c(c1)O)O)O)c1ccc(c(c1)O)O VYURQCQMACPHRC-FXDUNFGRSA-N 10550 InChI=1S/C45H38O16/c46-20-4-6-22-32(14-20)59-43(18-2-9-26(49)29(52)12-18)40(57)34(22)36-38(55)24-16-31(54)42(17-1-8-25(48)28(51)11-17)61-45(24)37(39(36)56)35-23-7-5-21(47)15-33(23)60-44(41(35)58)19-3-10-27(50)30(53)13-19/h1-15,31,34-35,40-44,46-58H,16H2/t31-,34+,35+,40+,41+,42+,43+,44-/m0/s1 C10225 cpd07115 MNXM53938 Fucofuroeckol B Fucofuroeckol B C24H13O11 477 ModelSEED -1 1 0 null 0 -265.53 6.44608 13:9.61;26:8.32;10:7.66;28:8.83;34:6.8;19:10.28 13:-6.15;35:-6.08;34:-6.08;19:-6.06;28:-6.39;7:-2.77 null null null Oc1cc(cc(c1)O)Oc1c(O)cc(c2c1Oc1c(O2)cc2c(c1[O-])c1c(O)cc(cc1o2)O)O RGNBIKVVGUORSW-UHFFFAOYSA-M 5180 InChI=1S/C24H14O11/c25-8-1-9(26)3-11(2-8)32-21-13(29)6-14(30)22-24(21)35-23-17(34-22)7-16-19(20(23)31)18-12(28)4-10(27)5-15(18)33-16/h1-7,25-31H/p-1 C10226 cpd07116 MNXM54246 Gallocatechin-(4alpha->8)-epigallocatechin Gallocatechin-(4alpha->8)-epigallocatechin C30H26O14 610 ModelSEED 0 1 0 null 0 -391.88 5.49618 22:7.81;43:11.87;44:8.32;13:8.87;11:10.5;20:11.31 13:-6.05;42:-6.36;21:-6.36;43:-6.36;20:-6.36;11:-5.86 null null null Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1cc(O)c(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O RTEDIEITOBJPNI-MMKMIGCXSA-N 5270 InChI=1S/C30H26O14/c31-11-5-14(33)22-21(6-11)43-29(10-3-18(37)26(41)19(38)4-10)27(42)24(22)23-15(34)8-13(32)12-7-20(39)28(44-30(12)23)9-1-16(35)25(40)17(36)2-9/h1-6,8,20,24,27-29,31-42H,7H2/t20-,24+,27+,28-,29-/m1/s1 C10227 cpd07117 MNXM54274 Gambiriin C Gambiriin C C30H26O11 562 ModelSEED 0 1 0 null 0 -273.44 4.84523 12:8.67;30:9.09;41:9.61;38:8.2;39:11.05;40:10.44 7:-3.34;12:-6.05;30:-6.06;41:-5.86;19:-5.96;40:-5.83 null null null Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2[C@@H]([C@H]1O)c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O KUODBSWFMJMVJV-UKWJTHFESA-N 5271 InChI=1S/C30H26O11/c31-14-4-1-12(2-5-14)29-27(39)26(24-20(36)8-15(32)9-23(24)40-29)25-21(37)11-18(34)16-10-22(38)28(41-30(16)25)13-3-6-17(33)19(35)7-13/h1-9,11,22,26-29,31-39H,10H2/t22-,26+,27+,28+,29+/m0/s1 C10228 cpd07118 MNXM54845 Gemin A Gemin A C82H54O52 1870 ModelSEED -2 1 0 null 0 10000000 10000000 123:7.34;107:7.62;104:6.82;103:6.45;134:5.1;111:7.09 123:-6.26;104:-6.73;8:-6.73;103:-6.73;111:-6.73;107:-6.73 null null null O=C(c1cc(O)c(c(c1)Oc1c(cc(c(c1O)O)O)C(=O)O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O)[O-])O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O ODXMIHPUPFEYDB-HISCDKSNSA-K 5297 InChI=1S/C82H56O52/c83-26-1-16(2-27(84)47(26)95)71(112)129-67-65-39(14-122-74(115)19-7-31(88)50(98)57(105)41(19)43-21(76(117)127-65)9-33(90)52(100)59(43)107)125-81(69(67)131-72(113)17-3-28(85)48(96)29(86)4-17)133-73(114)18-5-30(87)49(97)38(6-18)124-64-25(13-37(94)56(104)63(64)111)80(121)134-82-70-68(130-78(119)23-11-35(92)54(102)61(109)45(23)46-24(79(120)132-70)12-36(93)55(103)62(46)110)66-40(126-82)15-123-75(116)20-8-32(89)51(99)58(106)42(20)44-22(77(118)128-66)10-34(91)53(101)60(44)108/h1-13,39-40,65-70,81-111H,14-15H2/p-3/t39-,40-,65-,66-,67+,68+,69-,70-,81-,82-/m1/s1 C10229 cpd07119 MNXM54905 Geraniin Geraniin C41H28O27 952 ModelSEED 0 1 0 null 0 10000000 10000000 49:6.71;50:7.6;52:11.01;37:10.31;54:7.18;46:8.21 42:-6.52;52:-6.52;37:-6.41;46:-5.55;50:-6.71;41:-6.4 null null null O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]4[C@H]1OC(=O)c1cc(O)c(c5c1C1=C(C(=O)O[C@H]24)[CH-]C(=O)[C@](O5)(C1(O)O)O)O)cc(O)c(c3O)O)O)O DOPGESSWESJVCP-XQLAVKQASA-M 5328 InChI=1S/C41H27O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,30,32-33,39,42-46,48-53,59-61H,7H2/q-1/p-1/t18-,30-,32+,33-,39+,41+/m1/s1 C10230 cpd07120 MNXM55760 Guibourtinidol-(4alpha->6)-catechin Guibourtinidol-(4alpha->6)-catechin C30H26O10 546 ModelSEED 0 1 0 null 0 -233.96 4.66566 26:9.75;7:12.44;39:8.34;40:10.84;12:8.84;24:9.28 24:-5.87;26:-5.82;32:-3.17;7:-3.32;12:-6;19:-5.96 null null null Oc1ccc(cc1)[C@H]1Oc2cc(O)ccc2[C@@H]([C@@H]1O)c1c(O)cc2c(c1O)C[C@@H]([C@H](O2)c1ccc(c(c1)O)O)O KTNXYFUXAOFFIX-ITWKGUDMSA-N 5570 InChI=1S/C30H26O10/c31-15-4-1-13(2-5-15)30-28(38)25(17-7-6-16(32)10-23(17)40-30)26-21(35)12-24-18(27(26)37)11-22(36)29(39-24)14-3-8-19(33)20(34)9-14/h1-10,12,22,25,28-38H,11H2/t22-,25+,28-,29+,30+/m0/s1 C10231 cpd07121 MNXM58364 Isoterchebin Isoterchebin C41H30O27 954 ModelSEED 0 1 0 null 0 10000000 10000000 60:8.25;61:6.84;52:10.97;53:7.29;57:7.7;55:11.48 56:-5.9;55:-5.9;47:-5.9;52:-6.41;60:-5.55;53:-6.71 null null null O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H](O[C@H]2[C@H]1OC(=O)c1cc(O)c(c3c1C1=C(C(=O)OC2)[CH-]C(=O)[C@@](O3)(C1(O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O CLQYHEDENLTZQU-IOOKFQTGSA-M 6065 InChI=1S/C41H29O27/c42-15-1-10(2-16(43)26(15)50)34(54)65-32-30-22(9-62-37(57)14-8-23(49)41(61)40(59,60)25(14)24-13(38(58)64-30)7-21(48)29(53)31(24)68-41)63-39(67-36(56)12-5-19(46)28(52)20(47)6-12)33(32)66-35(55)11-3-17(44)27(51)18(45)4-11/h1-8,22,30,32-33,39,42-48,50-53,59-61H,9H2/q-1/p-1/t22-,30-,32+,33-,39+,41-/m1/s1 C10232 cpd07122 MNXM58924 Kandelin A-1 Kandelin A-1 C39H32O15 740 ModelSEED 0 1 0 null 0 -380.1 6.32291 54:8.79;23:9.61;31:8.05;51:8.46;32:11.98;53:9.13 54:-5.87;52:-6.29;32:-6.29;24:-6.29;23:-6.3;53:-5.83 null null null O=C1Oc2cc(O)c3c(c2[C@H](C1)c1ccc(c(c1)O)O)O[C@@H]([C@@H]([C@H]3c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O NWZBNZUABGSPSN-ZBBQFUFDSA-N 6110 InChI=1S/C39H32O15/c40-19-4-1-14(7-23(19)44)17-11-30(50)52-29-13-27(48)33-34(35(51)37(54-39(33)31(17)29)16-3-6-21(42)25(46)9-16)32-26(47)12-22(43)18-10-28(49)36(53-38(18)32)15-2-5-20(41)24(45)8-15/h1-9,12-13,17,28,34-37,40-49,51H,10-11H2/t17-,28+,34+,35-,36-,37-/m1/s1 C10233 cpd07123 MNXM60970 Mahuannin D Mahuannin D C30H24O9 528 ModelSEED 0 1 0 null 0 10000000 10000000 28:9.83;25:10.72;39:8.46;27:9.39;32:14.26;26:8.98 25:-5.85;28:-6.05;32:-3.17;26:-6.06;27:-5.96;39:-5.96 null null null Oc1ccc(cc1)[C@H]1Oc2c(C[C@H]1O)c(O)cc1c2[C@@H]2C[C@@](O1)(Oc1c2c(O)cc(c1)O)c1ccc(cc1)O BHGCRZWUKWPRDM-JAPFCTHZSA-N 6647 InChI=1S/C30H24O9/c31-16-5-1-14(2-6-16)28-23(36)11-19-21(34)12-25-27(29(19)37-28)20-13-30(39-25,15-3-7-17(32)8-4-15)38-24-10-18(33)9-22(35)26(20)24/h1-10,12,20,23,28,31-36H,11,13H2/t20-,23+,28+,30-/m0/s1 C10234 cpd07124 MNXM61003 Mallotusinic acid Mallotusinic acid C48H29O32 1117 ModelSEED -3 1 0 null 0 10000000 10000000 54:6.7;46:8.26;49:7.31;77:5.79;79:3.44;52:10.44 78:-6.77;42:-6.52;52:-6.53;46:-5.55;77:-6.76;49:-6.73 null null null O=C(c1cc(O)c(c(c1)O)O)O[CH]1O[CH]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[CH]4[CH]1OC(=O)c1cc(O)c(c5c1C1=C(C(=O)O[CH]24)[CH-]C(=O)C(O5)(C1(O)O)O)O)cc(Oc1c(cc(c(c1[O-])O)O)C(=O)[O-])c(c3O)O)O)O UDWHTSJCYZOMQH-DWBCOVCXSA-K 6658 InChI=1S/C48H31O32/c49-15-1-9(2-16(50)27(15)55)41(65)79-46-39-38-36(76-45(69)13-7-22(54)48(72)47(70,71)26(13)25-11(44(68)78-39)4-19(53)30(58)37(25)80-48)21(75-46)8-73-42(66)12-6-20(74-35-14(40(63)64)5-18(52)29(57)34(35)62)31(59)33(61)24(12)23-10(43(67)77-38)3-17(51)28(56)32(23)60/h1-7,21,36,38-39,46,49-53,55-62,70-72H,8H2,(H,63,64)/q-1/p-3/t21-,36-,38+,39-,46+,48+/m1/s1 C10235 cpd07125 MNXM73025 Pedunculagin Pedunculagin C34H23O22 783 ModelSEED -1 1 0 null 0 10000000 10000000 55:7.34;48:6.56;47:6.99;40:10.71;53:10.23;51:7.78 38:-6.52;53:-6.52;40:-6.52;46:-6.52;51:-6.73;55:-6.73 null null null O[CH]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O IYMHVUYNBVWXKH-ZITZVVOASA-L 7948 InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2/p-2/t14-,27-,28+,29-,34?/m1/s1 C10236 CPD-17772 cpd07126 MNXM78083 Proanthocyanidin A2 Proanthocyanidin A2 C30H24O12 576 ModelSEED 0 1 0 null 0 10000000 10000000 28:12.08;27:10.56;21:8.05;41:8.49;30:9.34;29:8.87 27:-5.87;42:-6.29;28:-6.29;29:-6.07;30:-6.06;7:-3.72 null null null Oc1cc(O)c2c(c1)O[C@@]1([C@H]([C@H]2c2c(O1)cc(c1c2O[C@@H]([C@@H](C1)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O NSEWTSAADLNHNH-LSBOWGMISA-N HMDB37655 28472;26266;8425 InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26-,27-,29-,30+/m1/s1 C10237 cpd07127 MNXM680792 Procyanidin B4 Procyanidin B4 C30H26O12 578 ModelSEED 0 1 0 null 0 -312.92 5.04501 19:8.08;41:10.41;31:9.31;42:11.03;12:8.88;39:8.51 12:-6.05;40:-6.29;20:-6.29;31:-6.06;42:-5.86;41:-5.83 null null null Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O XFZJEEAOWLFHDH-VUGKQVTMSA-N HMDB13690 27589;26268;8447 InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28-,29-/m1/s1 C10238 cpd07128 MNXM81029 Robinetinidol-(4alpha->8)-catechin-(6->4alpha)-robinetinidol Robinetinidol-(4alpha->8)-catechin-(6->4alpha)-robinetinidol C45H38O18 866 ModelSEED 0 1 0 null 0 -467.54 7.67636 19:11.22;62:8.31;42:12.51;41:11.77;21:7.8;43:8.85 63:-6.29;42:-6.36;19:-6.36;41:-6.36;20:-6.36;62:-6.3 null null null Oc1ccc2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)c2C[C@H](O)[C@H](Oc2c(c1O)[C@H]1[C@H](O)[C@H](Oc2c1ccc(c2)O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O)O)c1cc(O)c(c(c1)O)O QZNRDKYJASOYMZ-BLBVDZAISA-N 8877 InChI=1S/C45H38O18/c46-18-2-4-20-30(12-18)61-43(16-8-25(50)37(56)26(51)9-16)40(59)32(20)34-36(55)22-14-29(54)42(15-1-6-23(48)24(49)7-15)63-45(22)35(39(34)58)33-21-5-3-19(47)13-31(21)62-44(41(33)60)17-10-27(52)38(57)28(53)11-17/h1-13,29,32-33,40-44,46-60H,14H2/t29-,32-,33-,40-,41-,42+,43+,44+/m0/s1 C10239 cpd07129 MNXM81177 Rugosin D Rugosin D C82H56O52 1872 ModelSEED -2 1 0 null 0 10000000 10000000 55:7.73;67:5.51;133:6.49;129:7.29;51:6.92;66:10.14 121:-6.52;67:-6.26;132:-6.53;129:-6.73;51:-6.73;55:-6.73 null null null Oc1cc(C(=O)O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@H]3[C@@H]([C@H]2OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2cc(O)c(c(c2)O)O)cc(O)c(c4O)O)O)O)c(c(c1O)[O-])Oc1cc2C(=O)OC[C@H]3O[C@@H](OC(=O)c4cc(O)c(c(c4)O)O)[C@@H]([C@H]([C@@H]3OC(=O)c3c(c2c(c1O)O)c(O)c(c(c3)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O LELFYNPFJFAEND-YLVKXZTISA-K 8911 InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(125-81(133-75(116)22-9-36(91)53(101)37(92)10-22)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)17-123-77(118)26-15-42(58(106)62(110)48(26)47-25(79(120)127-65)13-40(95)56(104)61(47)109)124-64-27(14-41(96)57(105)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82)16-122-76(117)23-11-38(93)54(102)59(107)45(23)46-24(78(119)128-66)12-39(94)55(103)60(46)108/h1-15,43-44,65-70,81-111H,16-17H2/p-3/t43-,44-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1 C10240 cpd07130 MNXM83521 Tellimagrandin I Tellimagrandin I C34H25O22 785 ModelSEED -1 1 0 null 0 10000000 10000000 46:11.08;51:6.64;53:10.24;48:7.87;47:7.44;55:7.07 53:-6.52;46:-6.52;48:-6.71;47:-6.71;45:-6.4;54:-6.4 null null null O[CH]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O YKDNTEQLKGYZHT-HTCCRONFSA-M 9433 InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(47)55-28-27-18(53-34(51)29(28)56-31(48)9-3-14(37)22(42)15(38)4-9)7-52-32(49)10-5-16(39)23(43)25(45)19(10)20-11(33(50)54-27)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-46,51H,7H2/p-1/t18-,27-,28+,29-,34?/m1/s1 C10241 cpd07131 MNXM83649 Terminalin Terminalin C28H10O16 602 ModelSEED 0 1 0 null 0 10000000 10000000 39:6.71;22:8.2;42:7.69;18:7.21;44:10.72;32:10.13 22:-4.88;18:-4.88;43:-6.41;44:-6.41;32:-6.53;36:-6.53 null null null Oc1cc2c(=O)oc3c(c2c(c1O)[O-])c1c(=O)oc2c4c1c(c3O)oc(=O)c4c1c(c2O)oc(=O)c2c1c(O)c(O)c(c2)O UGAJKWZVPNVCIO-UHFFFAOYSA-K 9454 InChI=1S/C28H10O16/c29-5-1-3-7(17(33)15(5)31)9-13-11-12-14(28(40)44-23(11)19(35)21(9)41-25(3)37)10-8-4(2-6(30)16(32)18(8)34)26(38)42-22(10)20(36)24(12)43-27(13)39/h1-2,29-36H/p-3 C10242 cpd07132 MNXM32047 1,2,3,4-Tetragalloyl-alpha-D-glucose 1,2,3,4-Tetragalloyl-alpha-D-glucose C34H28O22 788 ModelSEED 0 1 0 null 0 -707.04 5.90019 37:11.72;42:6.74;44:7.94;56:7.17;43:7.52;54:11.13 38:-5.9;37:-5.9;55:-5.9;54:-5.9;42:-6.71;44:-6.71 null null null OC[C@H]1O[C@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O XFLTYUCKJRFDOU-UEKZKNBCSA-M 479 InChI=1S/C34H28O22/c35-9-22-27(53-30(48)10-1-14(36)23(44)15(37)2-10)28(54-31(49)11-3-16(38)24(45)17(39)4-11)29(55-32(50)12-5-18(40)25(46)19(41)6-12)34(52-22)56-33(51)13-7-20(42)26(47)21(43)8-13/h1-8,22,27-29,34-47H,9H2/p-1/t22-,27-,28+,29-,34-/m1/s1 C10243 cpd07133 MNXM40471 Agrostophyllin Agrostophyllin C17H14O4 282 ModelSEED 0 1 0 null 0 10000000 10000000 18:9.58 20:-6.05;12:-7.14;16:-6.61;18:-5.13 null null null COc1cc2OCc3c4c2c(c1)ccc4cc(c3OC)O JUXGBQIIXCBKIW-UHFFFAOYSA-N 2520 InChI=1S/C17H14O4/c1-19-11-5-9-3-4-10-6-13(18)17(20-2)12-8-21-14(7-11)16(9)15(10)12/h3-7,18H,8H2,1-2H3 C10244 cpd07134 MNXM16184 Astringin Astringin C20H22O9 406 ModelSEED 0 1 0 null 0 -237.24 2.84981 28:13.57;6:12.24;4:8.52;24:12.83;17:9.19;27:14.6 24:-3.74;27:-3.51;28:-3.49;20:-4.11;29:-2.9;17:-6.03 null null null OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(c(c3)O)O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O PERPNFLGJXUDDW-CUYWLFDKSA-N 2899 InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 C10245 CPD-13764 cpd07135 MNXM43349 Batatasin I Batatasin I C17H16O4 284 ModelSEED 0 1 0 null 0 -64.768 4.20281 17:9.68 16:-6.51;18:-7.02;15:-5.97;17:-5.12 null null null COc1cc(OC)c2c(c1)ccc1c2cc(O)c(c1)OC KGYHMWVRKYFQQR-UHFFFAOYSA-N HMDB38778 2996 InChI=1S/C17H16O4/c1-19-12-6-11-5-4-10-7-15(20-2)14(18)9-13(10)17(11)16(8-12)21-3/h4-9,18H,1-3H3 C10246 cpd07136 MNXM43350 Batatasin IV Batatasin IV C15H16O3 244 ModelSEED 0 1 0 null 0 -37.35 1.92612 17:9.24;15:10.32 17:-6.02;16:-6.31;15:-5.48 null null null COc1cc(CCc2ccccc2O)cc(c1)O IUMFLNFLJUUODE-UHFFFAOYSA-N HMDB32641 2997 InChI=1S/C15H16O3/c1-18-14-9-11(8-13(16)10-14)6-7-12-4-2-3-5-15(12)17/h2-5,8-10,16-17H,6-7H2,1H3 C10247 cpd07137 MNXM44493 Blestriarene B Blestriarene B C30H24O6 480 ModelSEED 0 1 0 null 0 -81.458 5.39836 36:9.68;23:8.31;19:10.22;8:9.08 24:-6.74;23:-6.16;8:-6.13;14:-6.13;36:-5.5;19:-5.5 null null null COc1cc(O)c(c2c1c1ccc(cc1CC2)O)c1c(O)cc(c2c1ccc1c2ccc(c1)O)OC LCCDZCVHGDFKNQ-UHFFFAOYSA-N 3141 InChI=1S/C30H24O6/c1-35-25-13-23(33)29(21-7-3-15-11-17(31)5-9-19(15)27(21)25)30-22-8-4-16-12-18(32)6-10-20(16)28(22)26(36-2)14-24(30)34/h3,5-7,9-14,31-34H,4,8H2,1-2H3 C10248 cpd07138 MNXM45360 Canaliculatol Canaliculatol C42H32O9 680 ModelSEED 0 1 0 null 0 10000000 10000000 22:8.57;28:9.63;37:9.31;30:8.99;27:9.98;24:10.37 28:-5.99;37:-5.96;27:-5.8;24:-5.8;51:-5.46;44:-5.46 null null null Oc1ccc(cc1)[C@@H]1c2c(O)cc(cc2[C@H]2[C@@H](Oc3c2c([C@H]2[C@H]1c1cc(O)cc(c1[C@H]2c1ccc(cc1)O)O)cc(c3)O)c1ccc(cc1)O)O UXHSAOFTHSNXMK-KJEVTLEKSA-N 3344 InChI=1S/C42H32O9/c43-22-7-1-19(2-8-22)34-36-28(13-25(46)16-31(36)49)39-35(20-3-9-23(44)10-4-20)37-29(14-26(47)17-32(37)50)41-38-30(40(34)39)15-27(48)18-33(38)51-42(41)21-5-11-24(45)12-6-21/h1-18,34-35,39-50H/t34-,35-,39+,40-,41-,42+/m1/s1 C10249 cpd07139 MNXM46464 Chlorophorin Chlorophorin C24H28O4 380 ModelSEED 0 1 0 null 0 -25.83 2.82756 18:11.01;28:10.41;27:9;17:8.39 18:-6.08;17:-6.08;27:-6.1;28:-5.99 null null null C/C(=C\Cc1c(O)cc(cc1O)/C=C/c1ccc(cc1O)O)/CCC=C(C)C OEILZVSHVTYHKL-MZYNZGBKSA-N 3629 InChI=1S/C24H28O4/c1-16(2)5-4-6-17(3)7-12-21-23(27)13-18(14-24(21)28)8-9-19-10-11-20(25)15-22(19)26/h5,7-11,13-15,25-28H,4,6,12H2,1-3H3/b9-8+,17-7+ C10250 cpd07140 MNXM47484 Coelogin Coelogin C17H16O5 300 ModelSEED 0 1 0 null 0 10000000 10000000 17:9.73;21:9.04 13:-6.24;16:-6.83;17:-5.22;19:-7.78;21:-6.01 null null null COc1c(O)c2COc3c4c2c(c1OC)CCc4cc(c3)O QLYYIQVXUQYKGV-UHFFFAOYSA-N 3806 InChI=1S/C17H16O5/c1-20-16-10-4-3-8-5-9(18)6-12-13(8)14(10)11(7-22-12)15(19)17(16)21-2/h5-6,18-19H,3-4,7H2,1-2H3 C10251 cpd07141 MNXM47619 Copalliferol B Copalliferol B C42H32O9 680 ModelSEED 0 1 0 null 0 -133.76 5.90403 46:8.28;36:10.46;35:8.72;31:9.81;48:9.07;51:9.41 36:-6.02;30:-5.81;31:-6;51:-5.96;48:-5.96;46:-6.03 null null null Oc1ccc(cc1)C1=C(c2cc(O)cc(c2)O)[C@H](c2ccc(cc2)O)c2c([C@H]3[C@H]1c1cc(O)cc(c1[C@H]3c1ccc(cc1)O)O)cc(cc2O)O WJBCPQVBWGTJNA-GUOLYAGMSA-N 3872 InChI=1S/C42H32O9/c43-24-7-1-20(2-8-24)35-38(23-13-27(46)15-28(47)14-23)36(21-3-9-25(44)10-4-21)41-32-17-30(49)19-34(51)40(32)37(22-5-11-26(45)12-6-22)42(41)31-16-29(48)18-33(50)39(31)35/h1-19,35,37,41-51H/t35-,37+,41-,42+/m0/s1 C10252 cpd07142 MNXM49017 Demethylbatatasin IV Demethylbatatasin IV C14H14O3 230 ModelSEED 0 1 0 null 0 -52 1.90026 17:10.23;16:11.12;15:8.98 16:-6.02;15:-6.02;17:-5.48 null null null Oc1cc(CCc2ccccc2O)cc(c1)O QNLYZTMYRVYPMN-UHFFFAOYSA-N HMDB39097 4395 InChI=1S/C14H14O3/c15-12-7-10(8-13(16)9-12)5-6-11-3-1-2-4-14(11)17/h1-4,7-9,15-17H,5-6H2 C10253 cpd07143 MNXM17289 Dihydropinosylvin Dihydropinosylvin C14H14O2 214 ModelSEED 0 1 0 null 0 -12.52 1.71824 16:11.05;15:9 16:-6.02;15:-6.02 null null null Oc1cc(CCc2ccccc2)cc(c1)O LDBYHULIXFIJAZ-UHFFFAOYSA-N 4579 InChI=1S/C14H14O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10,15-16H,6-7H2 C10254 CPD-6963 cpd07144 MNXM50811 Dihydroresveratrol Dihydroresveratrol C14H14O3 230 ModelSEED 0 1 0 null 0 -52 1.90026 15:10.24;9:11.12;8:8.98 8:-6.02;9:-6.02;15:-5.44 null null null Oc1ccc(cc1)CCc1cc(O)cc(c1)O HITJFUSPLYBJPE-UHFFFAOYSA-N 4582 InChI=1S/C14H14O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H,1-2H2 C10255 cpd07145 MNXM37079 4,4'-Dihydroxy-3,5-dimethoxydihydrostilbene 4,4'-Dihydroxy-3,5-dimethoxydihydrostilbene C16H18O4 274 ModelSEED 0 1 0 null 0 -62.18 2.24956 8:9.59;20:10.39 9:-7.07;7:-6.34;20:-5.44;8:-5.38 null null null COc1cc(CCc2ccc(cc2)O)cc(c1O)OC DLRAWGGINAZULN-UHFFFAOYSA-N 28571;1740;20262 InChI=1S/C16H18O4/c1-19-14-9-12(10-15(20-2)16(14)18)4-3-11-5-7-13(17)8-6-11/h5-10,17-18H,3-4H2,1-2H3 C10256 cpd07146 MNXM39132 4,7-Dihydroxy-2-methoxy-9,10-dihydrophenanthrene 4,7-Dihydroxy-2-methoxy-9,10-dihydrophenanthrene C15H14O3 242 ModelSEED 0 1 0 null 0 -30.91 2.78691 10:8.92;17:10.13 10:-6.12;17:-5.49;16:-6.3 null null null COc1cc(O)c2c(c1)CCc1c2ccc(c1)O RDKDIPDDUFMMMT-UHFFFAOYSA-N 28678;1756;20279 InChI=1S/C15H14O3/c1-18-12-7-10-3-2-9-6-11(16)4-5-13(9)15(10)14(17)8-12/h4-8,16-17H,2-3H2,1H3 C10257 cpd07147 MNXM53404 Flavidin Flavidin C15H12O3 240 ModelSEED 0 1 0 null 0 10000000 10000000 18:9.67;17:8.99 17:-5.99;18:-6.01;14:-6.61 null null null Oc1cc2CCc3c4c2c(c1)OCc4cc(c3)O QMOLHJKSZMURCV-UHFFFAOYSA-N 5072 InChI=1S/C15H12O3/c16-11-3-8-1-2-9-4-12(17)6-13-15(9)14(8)10(5-11)7-18-13/h3-6,16-17H,1-2,7H2 C10258 cpd07148 MNXM55066 Glepidotin C Glepidotin C C19H22O3 298 ModelSEED 0 1 0 null 0 -26.38 1.98429 7:9.17;8:11.11;14:14.58 8:-6.02;7:-6.02;14:-3.04 null null null O[CH](C(=C)C)Cc1c(O)cc(cc1O)CCc1ccccc1 NOPHUFYTJFIALJ-UHFFFAOYSA-N 5382 InChI=1S/C19H22O3/c1-13(2)17(20)12-16-18(21)10-15(11-19(16)22)9-8-14-6-4-3-5-7-14/h3-7,10-11,17,20-22H,1,8-9,12H2,2H3 C10259 cpd07149 MNXM55508 Gnetin A Gnetin A C28H22O6 454 ModelSEED 0 1 0 null 0 10000000 10000000 4:14.51;32:8.59;34:9.69;33:10.91;18:9.13 33:-6.02;32:-6.02;18:-6.35;34:-5.96;19:-5.57 null null null Oc1ccc(cc1)/C=C/C1=CC(=O)[C@@H]2C(=O)[C@H]1[C@H](c1cc(O)cc(c1)O)[C@H]2c1ccc(cc1)O SVSWTEAHRCVGAR-XJAAUWFPSA-N 5511 InChI=1S/C28H22O6/c29-19-7-2-15(3-8-19)1-4-17-13-23(33)27-24(16-5-9-20(30)10-6-16)25(26(17)28(27)34)18-11-21(31)14-22(32)12-18/h1-14,24-27,29-32H/b4-1+/t24-,25-,26+,27-/m1/s1 C10260 cpd07150 MNXM56541 Hircinol Hircinol C15H14O3 242 ModelSEED 0 1 0 null 0 -30.91 2.78691 14:9.98;18:9.04 10:-6.43;18:-6.02;14:-5.6 null null null COc1cc(O)cc2c1c1c(O)cccc1CC2 UZIPEBBTICXJHN-UHFFFAOYSA-N 5726 InChI=1S/C15H14O3/c1-18-13-8-11(16)7-10-6-5-9-3-2-4-12(17)14(9)15(10)13/h2-4,7-8,16-17H,5-6H2,1H3 C10261 cpd07151 MNXM105617 Hydrangenol Hydrangenol C15H12O4 256 ModelSEED 0 1 0 null 0 -78.63 2.04736 19:9.25;10:9.87 19:-5.96;8:-7.02;10:-4.3 null null null Oc1ccc(cc1)[CH]1OC(=O)c2c(C1)cccc2O DGKDFNDHPXVXHW-UHFFFAOYSA-N 5776;68140 InChI=1S/C15H12O4/c16-11-6-4-9(5-7-11)13-8-10-2-1-3-12(17)14(10)15(18)19-13/h1-7,13,16-17H,8H2 C10262 cpd07152 MNXM41705 Amabiline Amabiline C15H25NO4 283 ModelSEED 0 1 0 null 0 -102.47 1.88376 16:11.68;20:14.93 3:8.22;20:-3.16;13:-7.51;16:-4.25 null null null CC(C(C(=O)OCC1=CC[NH+]2[C@H]1CCC2)([C@@H](O)C)O)C DRVWTOSBCBKXOR-WHOFXGATSA-O 2617 InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/p+1/t11-,13-,15-/m0/s1 C10263 cpd07153 MNXM36496 3-Hydroxy-5-methoxy-6-prenylstilbene-2-carboxylic acid 3-Hydroxy-5-methoxy-6-prenylstilbene-2-carboxylic acid C21H21O4 337 ModelSEED -1 1 0 null 0 -42.94 2.45036 19:2.78;16:12.22 15:-6.47;16:-6.37 null null null COc1cc(O)c(c(c1CC=C(C)C)/C=C/c1ccccc1)C(=O)[O-] DFMCTODOEICLEB-ZRDIBKRKSA-M HMDB39439 28152;1528;20050 InChI=1S/C21H22O4/c1-14(2)9-11-16-17(12-10-15-7-5-4-6-8-15)20(21(23)24)18(22)13-19(16)25-3/h4-10,12-13,22H,11H2,1-3H3,(H,23,24)/p-1/b12-10+ C10264 cpd07154 MNXM57817 Isobatatasin I Isobatatasin I C17H16O4 284 ModelSEED 0 1 0 null 0 -64.768 4.20281 19:9.72 10:-6.51;18:-5.97;17:-7.03;19:-5.12 null null null COc1cc(OC)c2c(c1)ccc1c2cc(OC)c(c1)O BQUYXVYTCAIRQJ-UHFFFAOYSA-N 5983 InChI=1S/C17H16O4/c1-19-12-6-11-5-4-10-7-14(18)15(20-2)9-13(10)17(11)16(8-12)21-3/h4-9,18H,1-3H3 C10265 cpd07155 MNXM58275 Isorhapontin Isorhapontin C21H24O9 420 ModelSEED 0 1 0 null 0 -222.59 2.9028 30:15.2;29:13.53;6:10.01;25:12.65;28:14.6;17:8.98 25:-3.74;28:-3.51;29:-3.49;21:-4.11;30:-2.9;6:-5.09 null null null OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(c(c3)OC)O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O KLPUXMNQDCUPNO-DXKBKAGUSA-N 6053 InChI=1S/C21H24O9/c1-28-16-8-11(4-5-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1 C10266 cpd07156 MNXM60360 Loroglossol Loroglossol C16H16O3 256 ModelSEED 0 1 0 null 0 -16.26 2.87303 14:9.64 10:-6.78;18:-6.07;14:-5.6 null null null COc1cc(OC)c2c(c1)CCc1c2c(O)ccc1 HCZUQCKKYRIEGM-UHFFFAOYSA-N 6540 InChI=1S/C16H16O3/c1-18-12-8-11-7-6-10-4-3-5-13(17)15(10)16(11)14(9-12)19-2/h3-5,8-9,17H,6-7H2,1-2H3 C10267 cpd07157 MNXM60472 Lunularic acid Lunularic acid C15H13O4 257 ModelSEED -1 1 0 null 0 -95.15 1.89777 17:2.63;18:13.36;19:10.29 18:-6.29;19:-5.44 null null null Oc1ccc(cc1)CCc1cccc(c1C(=O)[O-])O GFSQDOUEUWXRSL-UHFFFAOYSA-M 6567 InChI=1S/C15H14O4/c16-12-8-5-10(6-9-12)4-7-11-2-1-3-13(17)14(11)15(18)19/h1-3,5-6,8-9,16-17H,4,7H2,(H,18,19)/p-1 C10268 cpd07158 MNXM60473 Lunularin Lunularin C14H14O2 214 ModelSEED 0 1 0 null 0 -12.52 1.71824 10:9.88;16:10.5 16:-5.44;10:-5.48 null null null Oc1ccc(cc1)CCc1cccc(c1)O ILEYXPCRQKRNIJ-UHFFFAOYSA-N 6568 InChI=1S/C14H14O2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-3,6-10,15-16H,4-5H2 C10269 cpd07159 MNXM61164 Marchantin A Marchantin A C28H24O5 440 ModelSEED 0 1 0 null 0 10000000 10000000 32:8.73;8:8.06;9:12.14 32:-6.33;9:-6.35;24:-8.67;7:-9.28;8:-6.61 null null null Oc1c(O)cc2cc1Oc1ccc(cc1)CCc1c(Oc3cc(CC2)ccc3)c(O)ccc1 LLMFFOXSSQHNFR-UHFFFAOYSA-N 6693 InChI=1S/C28H24O5/c29-24-6-2-4-21-12-9-18-10-13-22(14-11-18)32-26-17-20(16-25(30)27(26)31)8-7-19-3-1-5-23(15-19)33-28(21)24/h1-6,10-11,13-17,29-31H,7-9,12H2 C10270 cpd07160 MNXM35951 3'-O-Methylbatatasin III 3'-O-Methylbatatasin III C16H18O3 258 ModelSEED 0 1 0 null 0 -22.7 2.04874 16:9.28 17:-5.98;16:-6.02;15:-6.58 null null null COc1cccc(c1)CCc1cc(O)cc(c1)OC FDJURJXPMJANDW-UHFFFAOYSA-N InChI=1S/C16H18O3/c1-18-15-5-3-4-12(9-15)6-7-13-8-14(17)11-16(10-13)19-2/h3-5,8-11,17H,6-7H2,1-2H3 C10271 cpd07161 MNXM65620 Orchinol Orchinol C16H16O3 256 ModelSEED 0 1 0 null 0 -16.26 2.87303 18:9.88 10:-6.77;17:-6.05;18:-5.49 null null null COc1cc(OC)c2c(c1)CCc1c2ccc(c1)O HOVUVTNDNLNINP-UHFFFAOYSA-N 7779 InChI=1S/C16H16O3/c1-18-13-8-11-4-3-10-7-12(17)5-6-14(10)16(11)15(9-13)19-2/h5-9,17H,3-4H2,1-2H3 C10272 cpd07162 MNXM66165 Oxyresveratrol Oxyresveratrol C14H12O4 244 ModelSEED 0 1 0 null 0 -78.76 2.33309 18:9.09;15:8.5;16:11.11;17:10.51 18:-6.1;17:-5.99;16:-6.03;15:-6.03 null null null Oc1ccc(c(c1)O)/C=C/c1cc(O)cc(c1)O PDHAOJSHSJQANO-OWOJBTEDSA-N 7870 InChI=1S/C14H12O4/c15-11-4-3-10(14(18)8-11)2-1-9-5-12(16)7-13(17)6-9/h1-8,15-18H/b2-1+ C10273 cpd07163 MNXM680578 Phyllodulcin Phyllodulcin C16H14O5 286 ModelSEED 0 1 0 null 0 -103.46 2.18945 19:10.03;10:9.41 8:-7.15;19:-5.11;20:-6.45;10:-4.3 null null null COc1ccc(cc1O)[C@@H]1OC(=O)c2c(C1)cccc2O PBILBHLAPJTJOT-CQSZACIVSA-N 8179 InChI=1S/C16H14O5/c1-20-13-6-5-9(7-12(13)18)14-8-10-3-2-4-11(17)15(10)16(19)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m1/s1 C10274 cpd07164 MNXM76552 Piceid Piceid C20H22O8 390 ModelSEED 0 1 0 null 0 -197.76 2.66448 15:8.9;28:15.2;27:13.53;23:12.65;17:9.62;26:14.6 23:-3.74;26:-3.51;27:-3.49;19:-4.11;28:-2.9;17:-5.95 null null null OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(cc3)O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O HSTZMXCBWJGKHG-CUYWLFDKSA-N HMDB30564 8198;94610 InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 C10275 CPD-6958 cpd07165 MNXM723405 5-Methoxy-3-stilbenol 5-Methoxy-3-stilbenol C15H14O2 226 ModelSEED 0 1 0 null 0 14.85 1.99718 16:9.08 15:-6.32;16:-6.03 null null null COc1cc(/C=C/c2ccccc2)cc(c1)O JVIXPWIEOVZVJC-BQYQJAHWSA-N 109537;8227 InChI=1S/C15H14O2/c1-17-15-10-13(9-14(16)11-15)8-7-12-5-3-2-4-6-12/h2-11,16H,1H3/b8-7+ C10276 CPD-6964 cpd07166 MNXM42020 Anacrotine Anacrotine C18H25NO6 351 ModelSEED 0 1 0 null 0 10000000 10000000 24:12.56;11:14.04 2:6.77;24:-3.86;11:-3.23;20:-7.61;15:-6.9 null null null C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[NH+]3[C@H]2[C@H](OC1=O)[C@H](O)C3 NPYPUYCITBTPSF-TZCAYXSXSA-O 2697 InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-5-6-19-8-13(20)15(14(12)19)25-16(11)21/h4-5,10,13-15,20,23H,6-9H2,1-3H3/p+1/b11-4-/t10-,13-,14-,15-,18-/m1/s1 C10277 cpd07167 MNXM65119 Rivularine Rivularine C13H19NO3 237 ModelSEED 0 1 0 null 0 -45.99 1.77484 12:15.06 3:6.9;13:-7.01;12:-2.77 null null null C/C(=C/C)/C(=O)O[C@H]1CC[NH+]2[C@@H]1C(=CC2)CO TYGYPIIOOQNWBU-ZVRIXJHSSA-O 7666 InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3-4,11-12,15H,5-8H2,1-2H3/p+1/b9-3-/t11-,12+/m0/s1 C10278 cpd07168 MNXM42107 Angularine Angularine C18H26NO6 352 ModelSEED 1 1 0 null 0 10000000 10000000 24:12.18;12:14.29 20:-7.64;15:-6.91;24:-4.03;2:7.78;12:-3.11 null null null C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CC[NH+]3C[C@H]2O MCWACAVORNFEFS-HMNNQIDUSA-O 2722 InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,12-15,20,23H,2,5-9H2,1,3H3/p+1/b11-4-/t12-,13+,14+,15+,18+/m0/s1 C10279 cpd07169 MNXM43029 Auriculine Auriculine C31H45NO8 559 ModelSEED 0 1 0 null 0 -156.17 3.05094 32:15.2;31:13.53;20:12.65;29:14.6 20:-3.74;29:-3.51;31:-3.49;36:9.31;13:-4.11;32:-2.9 null null null OC[C@H]1O[C@@H](Oc2c(CC=C(C)C)cc(cc2CC=C(C)C)C(=O)OC[C@H]2CC[NH+]3[C@@H]2CCC3)[C@@H]([C@H]([C@@H]1O)O)O FQXZITIIHQHGBC-KRYJLITLSA-O 2928 InChI=1S/C31H45NO8/c1-18(2)7-9-20-14-23(30(37)38-17-22-11-13-32-12-5-6-24(22)32)15-21(10-8-19(3)4)29(20)40-31-28(36)27(35)26(34)25(16-33)39-31/h7-8,14-15,22,24-28,31,33-36H,5-6,9-13,16-17H2,1-4H3/p+1/t22-,24-,25-,26-,27+,28-,31+/m1/s1 C10280 cpd07170 MNXM37724 4-Prenyldihydropinosylvin 4-Prenyldihydropinosylvin C19H22O2 282 ModelSEED 0 1 0 null 0 12.32 1.95741 7:8.81;8:10.86 8:-6.07;7:-6.07 null null null CC(=CCc1c(O)cc(cc1O)CCc1ccccc1)C WRBJIPNZGJUCOJ-UHFFFAOYSA-N 1926 InChI=1S/C19H22O2/c1-14(2)8-11-17-18(20)12-16(13-19(17)21)10-9-15-6-4-3-5-7-15/h3-8,12-13,20-21H,9-11H2,1-2H3 C10281 cpd07171 MNXM47241 Clivoline Clivoline C21H28NO7 406 ModelSEED 1 1 0 null 0 10000000 10000000 1:16.46 23:-7.5;6:-8.16;12:-6.57;13:7.19;29:-7.05 null null null C=CC1=C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C LIEIOJNANXUNDT-WIOQBUNOSA-N 3748 InChI=1S/C21H27NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,11,13,17H,1,8-10,12H2,2-5H3/b15-11-,16-7-/t13-,17-,21+/m1/s1 C10282 cpd07172 MNXM37052 4'-Prenyloxyresveratrol 4'-Prenyloxyresveratrol C19H20O4 312 ModelSEED 0 1 0 null 0 -53.92 2.64545 8:11.01;22:10.41;23:9;7:8.39 8:-6.08;7:-6.08;23:-6.1;22:-5.99 null null null CC(=CCc1c(O)cc(cc1O)/C=C/c1ccc(cc1O)O)C FEHGVKWVMWWVQZ-SNAWJCMRSA-N HMDB35478 1736 InChI=1S/C19H20O4/c1-12(2)3-8-16-18(22)9-13(10-19(16)23)4-5-14-6-7-15(20)11-17(14)21/h3-7,9-11,20-23H,8H2,1-2H3/b5-4+ C10283 cpd07173 MNXM47819 Crotanecine Crotanecine C8H13NO3 171 ModelSEED 0 1 0 null 0 -71.68 1.61709 11:15.32;10:13.56;12:14.72 10:-3.34;12:-3.22;2:7.88;11:-2.77 null null null OCC1=CC[NH+]2[C@H]1[C@H](O)[C@@H](C2)O VMWCRDCGNVMCGJ-BWZBUEFSSA-O 3925 InChI=1S/C8H13NO3/c10-4-5-1-2-9-3-6(11)8(12)7(5)9/h1,6-8,10-12H,2-4H2/p+1/t6-,7-,8-/m1/s1 C10284 cpd07174 MNXM487384 4-Prenylresveratrol 4-Prenylresveratrol C19H20O3 296 ModelSEED 0 1 0 null 0 -14.44 2.41567 null null null CC(=CCc1c(O)cc(cc1O)/C=C/c1ccc(cc1)O)C WWFOQQIWOKJBSJ-SNAWJCMRSA-N 1927 InChI=1S/C19H20O3/c1-13(2)3-10-17-18(21)11-15(12-19(17)22)5-4-14-6-8-16(20)9-7-14/h3-9,11-12,20-22H,10H2,1-2H3/b5-4+ C10285 cpd07175 MNXM51549 Doronine Doronine C21H31ClNO8 460 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CN1CC[C@H]2OC(=O)[C@](O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)[C@H](Cl)C VGRSISYREBBIAL-XAHVSKGQSA-N 4701 InChI=1S/C21H30ClNO8/c1-12-10-21(28,13(2)22)19(27)30-16-7-9-23(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,28H,7-11H2,1-5H3/b15-6-/t12-,13-,16-,20-,21+/m1/s1 C10286 cpd07176 MNXM2720 Pterostilbene Pterostilbene C16H16O3 256 ModelSEED 0 1 0 null 0 -9.98 2.25899 null null null COc1cc(/C=C/c2ccc(cc2)O)cc(c1)OC VLEUZFDZJKSGMX-ONEGZZNKSA-N 8630 InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+ C10287 CPD-6959 cpd07177 MNXM80828 Rhapontin Rhapontin C21H24O9 420 ModelSEED 0 1 0 null 0 -222.59 2.9028 null null null OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(c(c3)O)OC)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O GKAJCVFOJGXVIA-DXKBKAGUSA-N 8824;92176 InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1 C10288 cpd07178 MNXM52427 epsilon-Viniferin epsilon-Viniferin C28H22O6 454 ModelSEED 0 1 0 null 0 -78.28 3.89238 null null null Oc1ccc(cc1)/C=C/c1cc(O)cc2c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O2)c1ccc(cc1)O FQWLMRXWKZGLFI-YVYUXZJTSA-N HMDB30604 10556 InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m1/s1 C10289 CPD-6960 cpd07179 MNXM39974 Acamelin Acamelin C10H8O4 192 ModelSEED 0 1 0 null 0 -61.73 2.53934 null null null COC1=CC(=O)c2c(C1=O)oc(c2)C DNQLVCZXYPFUHF-UHFFFAOYSA-N 2373 InChI=1S/C10H8O4/c1-5-3-6-7(11)4-8(13-2)9(12)10(6)14-5/h3-4H,1-2H3 C10290 cpd07180 MNXM40714 Alizarin 2-methyl ether Alizarin 2-methyl ether C15H10O4 254 ModelSEED 0 1 0 null 0 -64.19 2.9103 null null null COc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1 BYQWRZGQEZAOPQ-UHFFFAOYSA-N 2575 InChI=1S/C15H10O4/c1-19-11-7-6-10-12(15(11)18)14(17)9-5-3-2-4-8(9)13(10)16/h2-7,18H,1H3 C10291 cpd07181 MNXM491187 Alkannin Alkannin C16H16O5 288 ModelSEED 0 1 0 null 0 -105.54 1.96499 null null null CC(=CC[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)O)C NEZONWMXZKDMKF-JTQLQIEISA-N 2578 InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m0/s1 C10292 cpd07182 MNXM40745 Alkannin beta,beta-dimethylacrylate Alkannin beta,beta-dimethylacrylate C21H22O6 370 ModelSEED 0 1 0 null 0 -119.69 2.29397 null null null CC(=CC[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)OC(=O)C=C(C)C)C BATBOVZTQBLKIL-KRWDZBQOSA-N 2579 InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m0/s1 C10293 cpd07183 MNXM40888 Aloe-emodin Aloe-emodin C15H10O5 270 ModelSEED 0 1 0 null 0 -116.7 2.9486 null null null OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1 YDQWDHRMZQUTBA-UHFFFAOYSA-N HMDB30829 2607 InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2 C10294 cpd07184 MNXM41628 Alteichin Alteichin C20H14O6 350 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C[C@H](O)[C@@H]2c3c1c(O)ccc3c1c3[C@@]2(O)C=CC(=O)c3c(cc1)O MTOHOIPTYJIUCH-KPOBHBOGSA-N 2614 InChI=1S/C20H14O6/c21-10-3-1-8-9-2-4-11(22)17-12(23)5-6-20(26,18(9)17)19-14(25)7-13(24)16(10)15(8)19/h1-6,14,19,21-22,25-26H,7H2/t14-,19+,20-/m0/s1 C10295 cpd07185 MNXM41633 Altersolanol A Altersolanol A C16H16O8 336 ModelSEED 0 1 0 null 0 -212.01 2.7553 null null null COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](O)[C@H]([C@@]([C@@H]1O)(C)O)O VSMBLBOUQJNJIL-JJXSEGSLSA-N 2615 InChI=1S/C16H16O8/c1-16(23)14(21)10-9(13(20)15(16)22)12(19)8-6(11(10)18)3-5(24-2)4-7(8)17/h3-4,13-15,17,20-23H,1-2H3/t13-,14+,15+,16-/m0/s1 C10296 cpd07186 MNXM42223 Anthragallol Anthragallol C14H8O5 256 ModelSEED 0 1 0 null 0 -118.32 2.94729 null null null O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)O AHKDJQYHVWSRLT-UHFFFAOYSA-M 2755 InChI=1S/C14H8O5/c15-9-5-8-10(14(19)13(9)18)12(17)7-4-2-1-3-6(7)11(8)16/h1-5,15,18-19H/p-1 C10297 cpd07187 MNXM42538 Ardisianone Ardisianone C24H38O5 406 ModelSEED 0 1 0 null 0 -109.39 1.97684 null null null CCCCCCCCCCCCC[CH](CC1=CC(=O)C=C(C1=O)OC)OC(=O)C CVZNKLNAHBTINT-UHFFFAOYSA-N 2812 InChI=1S/C24H38O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29-19(2)25)17-20-16-21(26)18-23(28-3)24(20)27/h16,18,22H,4-15,17H2,1-3H3 C10298 cpd07188 MNXM51787 Echimidine Echimidine C20H31NO7 397 ModelSEED 0 1 0 null 0 -195.92 2.107 null null null C/C=C(\C(=O)O[C@@H]1CC[NH+]2[C@@H]1C(=CC2)COC(=O)C(C(O)(C)C)([C@@H](O)C)O)/C HRSGCYGUWHGOPY-LYHHMGRNSA-O 4744 InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/p+1/b12-6-/t13-,15+,16+,20-/m0/s1 C10299 cpd07189 MNXM42592 Aristolindiquinone Aristolindiquinone C12H9O4 217 ModelSEED -1 1 0 null 0 -87.3 2.16077 null null null O[CH]1C(=C)C(=O)c2c(C1=O)c(C)ccc2O BEBGSFZOQXPJCT-UHFFFAOYSA-M 2823 InChI=1S/C12H10O4/c1-5-3-4-7(13)9-8(5)12(16)11(15)6(2)10(9)14/h3-4,13,15H,1-2H3/p-1 C10300 cpd07190 MNXM52982 Europine Europine C16H27NO6 329 ModelSEED 0 1 0 null 0 -167.12 1.9218 null null null CO[C@H](C(C(O)(C)C)(C(=O)OCC1=CC[NH+]2[C@H]1[C@@H](O)CC2)O)C ZNEMYFCJOCCUJN-VFFTVRQLSA-O 4943 InChI=1S/C16H27NO6/c1-10(22-4)16(21,15(2,3)20)14(19)23-9-11-5-7-17-8-6-12(18)13(11)17/h5,10,12-13,18,20-21H,6-9H2,1-4H3/p+1/t10-,12-,13+,16-/m0/s1 C10301 cpd07191 MNXM42598 Arnebinone Arnebinone C18H22O4 302 ModelSEED 0 1 0 null 0 -9.99 2.62461 null null null COC1=C(OC)C(=O)C2=C(C1=O)[CH](CCC2(C)C=C)C(=C)C OXNJGMNJOVOFOW-UHFFFAOYSA-N 2828 InChI=1S/C18H22O4/c1-7-18(4)9-8-11(10(2)3)12-13(18)15(20)17(22-6)16(21-5)14(12)19/h7,11H,1-2,8-9H2,3-6H3 C10302 cpd07192 MNXM43012 Aurantio-obtusin beta-D-glucoside Aurantio-obtusin beta-D-glucoside C23H24O12 492 ModelSEED 0 1 0 null 0 -328.09 3.8639 null null null OC[C@H]1O[C@@H](Oc2cc3C(=O)c4cc(C)c(c(c4C(=O)c3c(c2OC)O)OC)O)[C@@H]([C@H]([C@@H]1O)O)O LQYQYAJWKXDTHR-PHVGODQESA-N 28268;22675;2924 InChI=1S/C23H24O12/c1-7-4-8-13(22(33-3)14(7)25)17(28)12-9(15(8)26)5-10(21(32-2)18(12)29)34-23-20(31)19(30)16(27)11(6-24)35-23/h4-5,11,16,19-20,23-25,27,29-31H,6H2,1-3H3/t11-,16-,19+,20-,23-/m1/s1 C10303 cpd07193 MNXM53975 Fulvine Fulvine C16H23NO5 309 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1O[C@@H]2CC[NH+]3[C@@H]2C(=CC3)COC(=O)[C@H]([C@]([C@H]1C)(C)O)C PSUFRPOAICRSTC-ZLGRWFNRSA-O 5187 InChI=1S/C16H23NO5/c1-9-14(18)21-8-11-4-6-17-7-5-12(13(11)17)22-15(19)10(2)16(9,3)20/h4,9-10,12-13,20H,5-8H2,1-3H3/p+1/t9-,10+,12-,13-,16+/m1/s1 C10304 cpd07194 MNXM723581 Aloin Aloin C21H22O9 418 ModelSEED 0 1 0 null 0 -255.44 3.30131 null null null OCc1cc(O)c2c(c1)[C@@H]([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)ccc1 AFHJQYHRLPMKHU-OSYMLPPYSA-N HMDB35219 2991;73222 InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1 C10305 CPD-11590 cpd07195 MNXM44271 Bikaverin Bikaverin C20H14O8 382 ModelSEED 0 1 0 null 0 -178.11 4.42946 null null null COc1cc(C)c2c(c1)oc1c(c2=O)c(O)c2c(c1O)C(=O)C(=CC2=O)OC ZOQMSOSJEWBMHP-UHFFFAOYSA-M 3096 InChI=1S/C20H14O8/c1-7-4-8(26-2)5-10-12(7)17(23)15-18(24)13-9(21)6-11(27-3)16(22)14(13)19(25)20(15)28-10/h4-6,24-25H,1-3H3/p-1 C10306 CPD-18207 cpd07196 MNXM45754 Cascaroside A Cascaroside A C27H32O14 580 ModelSEED 0 1 0 null 0 -413.92 4.28018 null null null OCc1cc(O)c2c(c1)[C@@H]([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(ccc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O MNAYRSRTNMVAPR-ZHVWOXMGSA-N HMDB35756 3446 InChI=1S/C27H32O14/c28-6-9-4-11-16(26-24(37)22(35)19(32)14(7-29)39-26)10-2-1-3-13(18(10)21(34)17(11)12(31)5-9)40-27-25(38)23(36)20(33)15(8-30)41-27/h1-5,14-16,19-20,22-33,35-38H,6-8H2/t14-,15-,16+,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 C10307 cpd07197 MNXM45768 Cassiamin C Cassiamin C C30H18O8 506 ModelSEED 0 1 0 null 0 -156.9 6.04098 null null null Cc1cc2c(c(c1c1c(C)cc3c(c1O)C(=O)c1c(C3=O)cccc1O)O)C(=O)c1c(C2=O)cccc1O VUPMYTWJSPRETC-UHFFFAOYSA-L 3455 InChI=1S/C30H18O8/c1-11-9-15-23(29(37)21-13(25(15)33)5-3-7-17(21)31)27(35)19(11)20-12(2)10-16-24(28(20)36)30(38)22-14(26(16)34)6-4-8-18(22)32/h3-10,31-32,35-36H,1-2H3/p-2 C10308 cpd07198 MNXM46136 Cercosporin Cercosporin C29H26O10 534 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(O)c2C(=O)C=C3c4c2c(c1C[C@@H](O)C)c1c(C[C@@H](O)C)c(OC)c(c2c1c4C(=CC2=O)OCO3)O DGAZLNHJYDOWLG-QWRGUYRKSA-L 3556 InChI=1S/C29H26O10/c1-10(30)5-12-18-19-13(6-11(2)31)29(37-4)27(35)21-15(33)8-17-23(25(19)21)22-16(38-9-39-17)7-14(32)20(24(18)22)26(34)28(12)36-3/h7-8,10-11,30-33H,5-6,9H2,1-4H3/p-2/t10-,11-/m0/s1 C10309 cpd07199 MNXM46296 Chimaphilin Chimaphilin C12H10O2 186 ModelSEED 0 1 0 null 0 -18.26 1.81116 null null null Cc1ccc2c(c1)C(=O)C(=CC2=O)C YZACZIYTZCJVSN-UHFFFAOYSA-N 3595 InChI=1S/C12H10O2/c1-7-3-4-9-10(5-7)12(14)8(2)6-11(9)13/h3-6H,1-2H3 C10310 cpd07200 MNXM39085 7-Chloroemodin 7-Chloroemodin C15H8ClO5 303 ModelSEED -1 1 0 null 0 -116.61 3.30369 null null null Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)[O-])Cl AVSZOSVPTLSHOV-UHFFFAOYSA-M 2256 InChI=1S/C15H9ClO5/c1-5-2-6-10(8(17)3-5)14(20)11-7(13(6)19)4-9(18)12(16)15(11)21/h2-4,17-18,21H,1H3/p-1 C10311 cpd07201 MNXM46676 Danthron Danthron C14H8O4 240 ModelSEED 0 1 0 null 0 -78.84 2.88775 null null null Oc1cccc2c1C(=O)c1c(C2=O)cccc1O QBPFLULOKWLNNW-UHFFFAOYSA-N HMDB29752 3682 InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H C10312 cpd07202 MNXM46690 Chryso-obtusin glucoside Chryso-obtusin glucoside C25H28O12 520 ModelSEED 0 1 0 null 0 -298.79 4.1792 null null null OC[C@H]1O[C@@H](Oc2c(C)cc3c(c2OC)C(=O)c2c(C3=O)cc(c(c2OC)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O QBFJCZWBSLFTEE-UWBHIVAPSA-N 3685 InChI=1S/C25H28O12/c1-9-6-10-14(18(29)15-11(16(10)27)7-12(32-2)22(33-3)24(15)35-5)23(34-4)21(9)37-25-20(31)19(30)17(28)13(8-26)36-25/h6-7,13,17,19-20,25-26,28,30-31H,8H2,1-5H3/t13-,17-,19+,20-,25+/m1/s1 C10313 cpd07203 MNXM8421 Chrysarobin Chrysarobin C15H12O3 240 ModelSEED 0 1 0 null 0 -44.09 2.78084 null null null Cc1cc2Cc3cccc(c3C(=O)c2c(c1)O)O ZZBWSNKBZKPGAK-UHFFFAOYSA-N 3686 InChI=1S/C15H12O3/c1-8-5-10-7-9-3-2-4-11(16)13(9)15(18)14(10)12(17)6-8/h2-6,16-17H,7H2,1H3 C10314 CPD-11587 cpd07204 MNXM16699 Chrysophanol Chrysophanol C15H10O4 254 ModelSEED 0 1 0 null 0 -80.47 2.93582 null null null Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1 LQGUBLBATBMXHT-UHFFFAOYSA-N HMDB30670 3687 InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3 C10315 CPD-8216 cpd07205 MNXM499450 Chrysophanol 8-glucoside Chrysophanol 8-glucoside C21H20O9 416 ModelSEED 0 1 0 null 0 -238.95 3.33266 null null null OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cc(cc2O)C)[C@@H]([C@H]([C@@H]1O)O)O WMMOMSNMMDMSRB-JNHRPPPUSA-N 3688 InChI=1S/C21H20O9/c1-8-5-10-14(11(23)6-8)18(26)15-9(16(10)24)3-2-4-12(15)29-21-20(28)19(27)17(25)13(7-22)30-21/h2-6,13,17,19-23,25,27-28H,7H2,1H3/t13-,17-,19+,20-,21-/m1/s1 C10316 cpd07206 MNXM47500 Coleone A Coleone A C20H21O6 357 ModelSEED -1 1 0 null 0 -130.64 3.22855 null null null C=CC[C@@]1(C)[CH](O)Oc2c1c(C)c1c(c2O)C(=O)C(=C(C1=O)O)C(C)C WKRCSOAPKREAOF-GFOWMXPYSA-M 3812 InChI=1S/C20H22O6/c1-6-7-20(5)13-9(4)11-12(17(24)18(13)26-19(20)25)14(21)10(8(2)3)15(22)16(11)23/h6,8,19,22,24-25H,1,7H2,2-5H3/p-1/t19?,20-/m1/s1 C10317 cpd07207 MNXM47598 Conocurvone Conocurvone C60H54O11 950 ModelSEED -2 1 0 null 0 -83.04 9.63884 null null null CC(=CCC[C@]1(C)C=Cc2c(O1)ccc1c2C(=O)C(=C(C1=O)C1=C(O)C(=O)c2c(C1=O)ccc1c2C=C[C@@](O1)(C)CCC=C(C)C)C1=C(O)C(=O)c2c(C1=O)ccc1c2C=C[C@@](O1)(C)CCC=C(C)C)C IJDNMADFCZSLQD-UPMPAGDASA-L 3861 InChI=1S/C60H56O11/c1-31(2)13-10-25-58(7)28-22-34-40(69-58)19-16-37-43(34)53(64)47(49-52(63)39-18-21-42-36(45(39)55(66)57(49)68)24-30-60(9,71-42)27-12-15-33(5)6)46(50(37)61)48-51(62)38-17-20-41-35(44(38)54(65)56(48)67)23-29-59(8,70-41)26-11-14-32(3)4/h13-24,28-30,67-68H,10-12,25-27H2,1-9H3/p-2/t58-,59-,60-/m1/s1 C10318 cpd07208 MNXM55986 Heliosupine Heliosupine C20H31NO7 397 ModelSEED 0 1 0 null 0 -195.92 2.107 null null null C/C=C(\C(=O)O[C@H]1CC[NH+]2[C@@H]1C(=CC2)COC(=O)C(C(O)(C)C)([C@@H](O)C)O)/C HRSGCYGUWHGOPY-UKLMUADPSA-O 5641 InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/p+1/b12-6-/t13-,15-,16+,20+/m0/s1 C10319 cpd07209 MNXM47665 Cornudentanone Cornudentanone C22H34O5 378 ModelSEED 0 1 0 null 0 -112.63 1.88093 null null null CCCCCCCCCCC[CH](CC1=CC(=O)C=C(C1=O)OC)OC(=O)C JIUGZSYPFREDLG-UHFFFAOYSA-N 3885 InChI=1S/C22H34O5/c1-4-5-6-7-8-9-10-11-12-13-20(27-17(2)23)15-18-14-19(24)16-21(26-3)22(18)25/h14,16,20H,4-13,15H2,1-3H3 C10320 cpd07210 MNXM526197 Heliotridine Heliotridine C8H13NO2 155 ModelSEED 0 1 0 null 0 -31.84 1.64338 null null null OCC1=CC[NH+]2[C@H]1[C@@H](O)CC2 HJSJELVDQOXCHO-JGVFFNPUSA-O 5642 InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/p+1/t7-,8+/m0/s1 C10321 cpd07211 MNXM48266 Cyperaquinone Cyperaquinone C14H10O4 242 ModelSEED 0 1 0 null 0 -25.93 4.36143 null null null CC(=C)c1cc2c(o1)C(=O)c1c(C2=O)c(C)co1 KFMPVUGBZZOSGH-UHFFFAOYSA-N 4040 InChI=1S/C14H10O4/c1-6(2)9-4-8-11(15)10-7(3)5-17-14(10)12(16)13(8)18-9/h4-5H,1H2,2-3H3 C10322 cpd07212 MNXM48278 Cypripedin Cypripedin C16H12O5 284 ModelSEED 0 1 0 null 0 -94.329 2.799 null null null COC1=CC(=O)c2c(C1=O)ccc1c2ccc(c1OC)O BMYGDZTYQFCHKI-UHFFFAOYSA-N 4044 InChI=1S/C16H12O5/c1-20-13-7-12(18)14-8-5-6-11(17)16(21-2)9(8)3-4-10(14)15(13)19/h3-7,17H,1-2H3 C10323 cpd07213 MNXM55988 Heliotrine Heliotrine C16H27NO5 313 ModelSEED 0 1 0 null 0 -127.66 1.84872 null null null CO[C@@H](C(C(=O)OCC1=CC[NH+]2[C@H]1[C@@H](O)CC2)(C(C)C)O)C LMFKRLGHEKVMNT-UJDVCPFMSA-O 5643 InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/p+1/t11-,13+,14-,16+/m1/s1 C10324 cpd07214 MNXM104302 Deoxylapachol Deoxylapachol C15H14O2 226 ModelSEED 0 1 0 null 0 9.84 1.88282 null null null CC(=CCC1=CC(=O)c2c(C1=O)cccc2)C OSDFYZPKJKRCRR-UHFFFAOYSA-N 4414 InChI=1S/C15H14O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,9H,8H2,1-2H3 C10325 cpd07215 MNXM57301 Indicine Indicine C15H25NO5 299 ModelSEED 0 1 0 null 0 -142.31 1.80209 null null null O[C@@H]1CC[NH+]2[C@@H]1C(=CC2)COC(=O)C([C@@H](O)C)(C(C)C)O SFVVQRJOGUKCEG-XTWPYSKKSA-O 5897 InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/p+1/t10-,12+,13+,15+/m0/s1 C10326 cpd07216 MNXM50680 Digiferrugineol Digiferrugineol C15H10O4 254 ModelSEED 0 1 0 null 0 -77.22 2.88909 null null null OCc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1 JCZCSQSSSAHDCB-UHFFFAOYSA-N 4544 InChI=1S/C15H10O4/c16-7-8-5-6-11-12(13(8)17)15(19)10-4-2-1-3-9(10)14(11)18/h1-6,16-17H,7H2 C10327 cpd07217 MNXM527433 Integerrimine Integerrimine C18H25NO5 335 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[NH+]3[C@H]2[C@H](OC1=O)CC3 HKODIGSRFALUTA-IKZAEVNJSA-O 5935 InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/p+1/b12-4+/t11-,14-,15-,18-/m1/s1 C10328 cpd07218 MNXM32356 1,4-Dihydroxy-2-methylanthraquinone 1,4-Dihydroxy-2-methylanthraquinone C15H10O4 254 ModelSEED 0 1 0 null 0 -80.47 2.93582 null null null Oc1c(C)cc(c2c1C(=O)c1ccccc1C2=O)O JXHLSZPLSSDYCF-UHFFFAOYSA-N 28677;18932;538 InChI=1S/C15H10O4/c1-7-6-10(16)11-12(13(7)17)15(19)9-5-3-2-4-8(9)14(11)18/h2-6,16-17H,1H3 C10329 cpd07219 MNXM57540 Intermedine Intermedine C15H25NO5 299 ModelSEED 0 1 0 null 0 -142.31 1.80209 null null null O[C@@H]1CC[NH+]2[C@@H]1C(=CC2)COC(=O)C([C@H](O)C)(C(C)C)O SFVVQRJOGUKCEG-OPQSFPLASA-O 5941 InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/p+1/t10-,12-,13-,15+/m1/s1 C10330 cpd07220 MNXM723308 2,6-Dimethoxybenzoquinone 2,6-Dimethoxybenzoquinone C8H8O4 168 ModelSEED 0 1 0 null 0 -79.78 1.6863 null null null COC1=CC(=O)C=C(C1=O)OC OLBNOBQOQZRLMP-UHFFFAOYSA-N HMDB29673 27651;19403;954 InChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3 C10331 CPD-14556 cpd07221 MNXM51098 Diospyrin Diospyrin C22H14O6 374 ModelSEED 0 1 0 null 0 -114.22 3.84276 null null null Cc1cc(O)c2c(c1)C(=O)C(=CC2=O)c1c(C)cc2c(c1O)C(=O)C=CC2=O WRFTYMHHWSAKSK-UHFFFAOYSA-M HMDB38867 4633 InChI=1S/C22H14O6/c1-9-5-12-19(16(25)6-9)17(26)8-13(21(12)27)18-10(2)7-11-14(23)3-4-15(24)20(11)22(18)28/h3-8,25,28H,1-2H3/p-1 C10332 cpd07222 MNXM57772 Isatidine Isatidine C18H25NO7 367 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3(=O)[C@H]2[C@H](OC1=O)CC3 IDIMIWQPUHURPV-WTWIWYCDSA-N 5977 InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-,19?/m1/s1 C10333 cpd07223 MNXM51571 Dothistromin Dothistromin C18H12O9 372 ModelSEED 0 1 0 null 0 -264.11 5.39785 null null null O[C@@H]1O[C@H]2[C@](C1)(O)c1c(O2)cc2c(c1O)C(=O)c1c(C2=O)c(O)ccc1O FBPGRTYADYGYRG-AHBCHLHISA-N 4704 InChI=1S/C18H12O9/c19-6-1-2-7(20)12-11(6)14(22)5-3-8-13(16(24)10(5)15(12)23)18(25)4-9(21)27-17(18)26-8/h1-3,9,17,19-21,24-25H,4H2/t9-,17+,18-/m1/s1 C10334 cpd07224 MNXM51619 Droserone Droserone C11H7O4 203 ModelSEED -1 1 0 null 0 -85.67 2.10717 null null null O[CH]1C(=C)C(=O)c2c(C1=O)c(O)ccc2 CQDXJBJBEQPBEM-UHFFFAOYSA-M 4718 InChI=1S/C11H8O4/c1-5-9(13)6-3-2-4-7(12)8(6)11(15)10(5)14/h2-4,12,14H,1H3/p-1 C10335 cpd07225 MNXM58015 Isolycopsamine Isolycopsamine C15H25NO5 299 ModelSEED 0 1 0 null 0 -142.31 1.80209 null null null OCC1=CC[NH+]2[C@H]1[C@@H](CC2)OC(=O)[C@]([C@H](O)C)(C(C)C)O OMMHYUSJYAJBDU-BPGGGUHBSA-O 6024 InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)18)14(19)21-12-5-7-16-6-4-11(8-17)13(12)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/p+1/t10-,12-,13-,15-/m1/s1 C10336 cpd07226 MNXM51682 Dunnione Dunnione C15H14O3 242 ModelSEED 0 1 0 null 0 -34.54 2.62603 null null null O=C1c2ccccc2C2=C(C1=O)C(C)(C)[CH](O2)C WGENOABUKBFVAA-UHFFFAOYSA-N 4723 InChI=1S/C15H14O3/c1-8-15(2,3)11-13(17)12(16)9-6-4-5-7-10(9)14(11)18-8/h4-8H,1-3H3 C10337 cpd07227 MNXM51794 Echinone Echinone C19H20O6 344 ModelSEED 0 1 0 null 0 -129.56 2.18567 null null null COc1c(cc(c2c1C(=O)C=CC2=O)O)[C@@H](OC(=O)C)CC=C(C)C SCIUCADXFKAPEB-INIZCTEOSA-N 4748 InChI=1S/C19H20O6/c1-10(2)5-8-16(25-11(3)20)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24-4/h5-7,9,16,23H,8H2,1-4H3/t16-/m0/s1 C10338 cpd07228 MNXM58505 Jacobine Jacobine C18H25NO6 351 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1OCC2=CC[NH+]3[C@H]2[C@@H](CC3)OC(=O)[C@@]2(C[C@H]([C@@]1(C)O)C)O[C@H]2C IAPHXJRHXBQDQJ-WKMWQDDRSA-O 6080 InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/p+1/t10-,11+,13-,14-,17-,18+/m1/s1 C10339 cpd07229 MNXM51968 Eleutherin Eleutherin C16H16O4 272 ModelSEED 0 1 0 null 0 -55.61 2.74336 null null null COc1cccc2c1C(=O)C1=C(C2=O)C[C@@H](O[C@@H]1C)C IAJIIJBMBCZPSW-DTWKUNHWSA-N 4774 InChI=1S/C16H16O4/c1-8-7-11-13(9(2)20-8)16(18)14-10(15(11)17)5-4-6-12(14)19-3/h4-6,8-9H,7H2,1-3H3/t8-,9+/m0/s1 C10340 cpd07230 MNXM59779 Lasiocarpine Lasiocarpine C21H33NO7 411 ModelSEED 0 1 0 null 0 -181.27 2.15806 null null null CO[C@@H](C(C(O)(C)C)(C(=O)OCC1=CC[NH+]2[C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)O)C QHOZSLCIKHUPSU-GTZNJGJUSA-O 6382 InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/p+1/b13-7-/t14-,16+,17-,21+/m1/s1 C10341 cpd07231 MNXM724626 Embelin Embelin C17H25O4 293 ModelSEED -1 1 0 null 0 -84.59 2.04912 null null null CCCCCCCCCCCC1=C(O)C(=O)[CH-]C(=O)C1=O IRSFLDGTOHBADP-UHFFFAOYSA-M 4778;65841 InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3/p-1 C10342 cpd07232 MNXM11485 Emodin Emodin C15H10O5 270 ModelSEED 0 1 0 null 0 -119.95 3.0336 null null null Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O RHMXXJGYXNZAPX-UHFFFAOYSA-M HMDB35214 42223;42221;4782;77659 InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3/p-1 C10343 CPD-8215 cpd07233 MNXM59794 Latifoline Latifoline C20H27NO7 393 ModelSEED 0 1 0 null 0 -182.74 2.23515 null null null C/C=C(\C(=O)O[C@@H]1CC[NH+]2[C@@H]1C(=CC2)COC(=O)[C@@]1(O)[C@@H](C)OC(=O)[C@H]1C)/C LZKFLVDOCDILCY-CYSCPGKSSA-O 6388 InChI=1S/C20H27NO7/c1-5-11(2)17(22)28-15-7-9-21-8-6-14(16(15)21)10-26-19(24)20(25)12(3)18(23)27-13(20)4/h5-6,12-13,15-16,25H,7-10H2,1-4H3/p+1/b11-5-/t12-,13-,15-,16-,20+/m1/s1 C10344 cpd07234 MNXM52026 Emodin 8-glucoside Emodin 8-glucoside C21H19O10 431 ModelSEED -1 1 0 null 0 -269.73 3.53317 null null null OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C(=O)c2c(C3=O)cc(cc2O)C)[C@@H]([C@H]([C@@H]1O)O)O HSWIRQIYASIOBE-JNHRPPPUSA-M 4783 InChI=1S/C21H20O10/c1-7-2-9-14(11(24)3-7)18(27)15-10(16(9)25)4-8(23)5-12(15)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/p-1/t13-,17-,19+,20-,21-/m1/s1 C10345 cpd07235 MNXM53870 Frangulin A Frangulin A C21H20O9 416 ModelSEED 0 1 0 null 0 -242.2 3.41158 null null null O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C DTTVUKLWJFJOHO-FUCRAMRQSA-N 5167 InChI=1S/C21H20O9/c1-7-3-10-14(12(22)4-7)18(26)15-11(17(10)25)5-9(6-13(15)23)30-21-20(28)19(27)16(24)8(2)29-21/h3-6,8,16,19-24,27-28H,1-2H3/t8-,16-,19+,20+,21-/m0/s1 C10346 cpd07236 MNXM60712 Lycopsamine Lycopsamine C15H25NO5 299 ModelSEED 0 1 0 null 0 -142.31 1.80209 null null null O[C@@H]1CC[NH+]2[C@@H]1C(=CC2)COC(=O)C([C@@H](O)C)(C(C)C)O SFVVQRJOGUKCEG-ZGFBFQLVSA-O 6598 InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/p+1/t10-,12+,13+,15-/m0/s1 C10347 cpd07237 MNXM60898 Macrophylline Macrophylline C13H21NO3 239 ModelSEED 0 1 0 null 0 -58.13 1.87088 null null null C/C=C(\C(=O)OC[C@H]1[C@@H](O)C[NH+]2[C@@H]1CCC2)/C LVZCTOQMFLAKLI-CSZIUDOQSA-O 6627 InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-11-5-4-6-14(11)7-12(10)15/h3,10-12,15H,4-8H2,1-2H3/p+1/b9-3-/t10-,11-,12+/m1/s1 C10348 cpd07238 MNXM53871 Frangulin B Frangulin B C20H18O9 402 ModelSEED 0 1 0 null 0 -241.1 3.29675 null null null OC[C@@]1(O)CO[C@H]([C@@H]1O)Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C AEQMIFRODRFTJF-SLFFLAALSA-N 5168 InChI=1S/C20H18O9/c1-8-2-10-14(12(22)3-8)17(25)15-11(16(10)24)4-9(5-13(15)23)29-19-18(26)20(27,6-21)7-28-19/h2-5,18-19,21-23,26-27H,6-7H2,1H3/t18-,19-,20+/m0/s1 C10349 cpd07239 MNXM529879 Monocrotaline Monocrotaline C16H23NO6 325 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1O[C@@H]2CC[NH+]3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O QVCMHGGNRFRMAD-UHFFFAOYSA-O HMDB34363 125403;6980 InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/p+1 C10350 cpd07240 MNXM54909 Geranylbenzoquinone Geranylbenzoquinone C16H20O2 244 ModelSEED 0 1 0 null 0 21.59 1.78825 null null null C/C(=C\CC1=CC(=O)C=CC1=O)/CCC=C(C)C GAJSCEURGWVNBZ-NTUHNPAUSA-N 28615;24225;5333 InChI=1S/C16H20O2/c1-12(2)5-4-6-13(3)7-8-14-11-15(17)9-10-16(14)18/h5,7,9-11H,4,6,8H2,1-3H3/b13-7+ C10351 cpd07241 MNXM56506 Hibiscoquinone A Hibiscoquinone A C15H14O4 258 ModelSEED 0 1 0 null 0 -85.5 1.95811 null null null O=Cc1c(O)cc(c2c1C(=O)C(=O)C(=C2)C)C(C)C RYRSAPYRKZIJNE-UHFFFAOYSA-N 5715 InChI=1S/C15H14O4/c1-7(2)9-5-12(17)11(6-16)13-10(9)4-8(3)14(18)15(13)19/h4-7,17H,1-3H3 C10352 cpd07242 MNXM64328 Nemorensine Nemorensine C18H28NO5 338 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=C1O[C@@H]2CC[NH+]3[C@@H]2[C@H](CC3)COC(=O)[C@@]2(O[C@](C1)(C)C[CH]2C)C DNEINKNDPRUHLP-NDBJNJODSA-O 7498 InChI=1S/C18H27NO5/c1-11-8-17(2)9-14(20)23-13-5-7-19-6-4-12(15(13)19)10-22-16(21)18(11,3)24-17/h11-13,15H,4-10H2,1-3H3/p+1/t11?,12-,13-,15-,17-,18-/m1/s1 C10353 cpd07243 MNXM34719 2-Hydroxymethylanthraquinone 2-Hydroxymethylanthraquinone C15H10O3 238 ModelSEED 0 1 0 null 0 -37.74 2.87531 null null null OCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1 JYKHAJGLEVKEAA-UHFFFAOYSA-N 28649;1164;19647 InChI=1S/C15H10O3/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-7,16H,8H2 C10354 cpd07244 MNXM57007 Hypoxylone Hypoxylone C20H12O5 332 ModelSEED 0 1 0 null 0 -94.829 3.09307 null null null O=C1c2cccc(c2C(=O)C=C1c1ccc(c2c1cccc2O)O)O DWPXLJQPGHLLCH-UHFFFAOYSA-N 5842 InChI=1S/C20H12O5/c21-14-5-1-3-11-10(7-8-16(23)18(11)14)13-9-17(24)19-12(20(13)25)4-2-6-15(19)22/h1-9,21-23H C10355 cpd07245 MNXM65901 Otonecine Otonecine C9H15NO3 185 ModelSEED 0 1 0 null 0 -60.04 1.19133 null null null OC[CH]1CCN(C)CCC(=O)C1=O GRAGROPQORVALZ-VKWJFSHESA-N 7804 InChI=1S/C9H15NO3/c1-10-4-2-7(6-11)9(13)8(12)3-5-10/h2,8,11-12H,3-6H2,1H3/b7-2-/t8-/m1/s1 C10356 cpd07246 MNXM67672 Parsonsine Parsonsine C23H38NO7 440 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=C1O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CC[NH+]3[C@H]2[C@H](OC(=O)[C@@](C1)(O)C(C)C)CC3 MPPSDVYCCOJJIB-QCNRXRGQSA-O 7937 InChI=1S/C22H33NO8/c1-12(2)21(27)10-17(24)30-14(5)22(28,13(3)4)20(26)29-11-15-6-8-23-9-7-16(18(15)23)31-19(21)25/h6,12-14,16,18,27-28H,7-11H2,1-5H3/p+1/t14-,16-,18-,21+,22+/m1/s1 C10357 cpd07247 MNXM57914 Isodiospyrin Isodiospyrin C22H14O6 374 ModelSEED 0 1 0 null 0 -110.62 4.00474 null null null O=C1C=CC(=O)c2c1cc(C)c(c2O)c1c(C)cc(c2c1C(=O)C=CC2=O)O OEEOHKZVBKYMBA-UHFFFAOYSA-M 6002 InChI=1S/C22H14O6/c1-9-7-11-12(23)3-4-13(24)19(11)22(28)18(9)17-10(2)8-16(27)20-14(25)5-6-15(26)21(17)20/h3-8,27-28H,1-2H3/p-1 C10358 cpd07248 MNXM73436 Petasitenine Petasitenine C19H28NO7 382 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CN1CC[C@H]2OC(=O)[C@@]3(O[C@@H]3C)C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C CZQLULNMKQAIQL-PFDMWMSASA-N HMDB30328 8031 InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5-/t11-,12-,14-,18-,19-/m1/s1 C10359 cpd07249 MNXM35201 2-Isoprenylemodin 2-Isoprenylemodin C20H17O5 337 ModelSEED -1 1 0 null 0 -86.41 3.32458 null null null CC(=CCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cc(cc1O)C)C WQTDARJAYXTHNU-UHFFFAOYSA-M 1177 InChI=1S/C20H18O5/c1-9(2)4-5-11-14(21)8-13-17(19(11)24)20(25)16-12(18(13)23)6-10(3)7-15(16)22/h4,6-8,21-22,24H,5H2,1-3H3/p-1 C10360 cpd07250 MNXM74843 Phalaenopsine T Phalaenopsine T C20H27NO5 361 ModelSEED 0 1 0 null 0 -116.43 2.21112 null null null COC(=O)CC(C(=O)OC[C@H]1CC[NH+]2[C@H]1CCC2)(Cc1ccccc1)O DGURJYWVIFRGSZ-FUHIMQAGSA-O 8039 InChI=1S/C20H27NO5/c1-25-18(22)13-20(24,12-15-6-3-2-4-7-15)19(23)26-14-16-9-11-21-10-5-8-17(16)21/h2-4,6-7,16-17,24H,5,8-14H2,1H3/p+1/t16-,17+,20-/m1/s1 C10361 cpd07251 MNXM59107 Kigelinone Kigelinone C14H10O5 258 ModelSEED 0 1 0 null 0 -97.68 2.72684 null null null C[C@@H](c1cc2c(o1)C(=O)c1c(C2=O)cccc1O)O CKCXAMWUYPZVFL-LURJTMIESA-N 6137 InChI=1S/C14H10O5/c1-6(15)10-5-8-12(17)7-3-2-4-9(16)11(7)13(18)14(8)19-10/h2-6,15-16H,1H3/t6-/m0/s1 C10362 cpd07252 MNXM77084 Platyphylline Platyphylline C18H28NO5 338 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CC[NH+]3CC2 BTHCJHQOYFUIMG-REYNEDSXSA-O 8264 InChI=1S/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/p+1/b12-4-/t11-,13-,14-,15-,18-/m1/s1 C10363 cpd07253 MNXM80740 Retrorsine Retrorsine C18H25NO6 351 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[NH+]3[C@H]2[C@H](OC1=O)CC3 BCJMNZRQJAVDLD-CQRYIUNCSA-O 8822 InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/p+1/b12-3-/t11-,14-,15-,18-/m1/s1 C10364 cpd07254 MNXM95157 Knipholone Knipholone C24H17O8 433 ModelSEED -1 1 0 null 0 -173.52 4.17575 null null null COc1cc(O)c(c(c1C(=O)C)O)c1c(C)cc(c2c1C(=O)c1cccc(c1C2=O)O)O DUENHQWYLVQDQK-UHFFFAOYSA-M 6141 InChI=1S/C24H18O8/c1-9-7-13(27)20-21(22(29)11-5-4-6-12(26)18(11)24(20)31)16(9)19-14(28)8-15(32-3)17(10(2)25)23(19)30/h4-8,26-28,30H,1-3H3/p-1 C10365 cpd07255 MNXM59745 Lapachol Lapachol C15H13O3 241 ModelSEED -1 1 0 null 0 -19.72 2.17362 null null null CC(=C/C=C/1\[CH](O)C(=O)c2c(C1=O)cccc2)C CIEYTVIYYGTCCI-UHFFFAOYSA-M 6377 InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2H3/p-1 C10366 cpd07256 MNXM44145 beta-Lapachone beta-Lapachone C15H14O3 242 ModelSEED 0 1 0 null 0 -29.37 2.65217 null null null O=C1C2=C(OC(CC2)(C)C)c2c(C1=O)cccc2 QZPQTZZNNJUOLS-UHFFFAOYSA-N 10429;66546 InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3 C10367 cpd07257 MNXM19004 Lawsone Lawsone C10H5O3 173 ModelSEED -1 1 0 null 0 -45.78 2.03674 null null null O=C1C=C(O)C(=O)c2c1cccc2 CSFWPUWCSPOLJW-UHFFFAOYSA-M 44401;44399;6395;93166 InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H/p-1 C10368 CPD-9608 cpd07258 MNXM60440 Lucidin Lucidin C15H9O5 269 ModelSEED -1 1 0 null 0 -108 3.08013 null null null OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1 AMIDUPFSOUCLQB-UHFFFAOYSA-N 6554 InChI=1S/C15H10O5/c16-6-10-11(17)5-9-12(15(10)20)14(19)8-4-2-1-3-7(8)13(9)18/h1-5,16-17,20H,6H2 C10369 cpd07259 MNXM60441 Lucidin omega-methyl ether Lucidin omega-methyl ether C16H11O5 283 ModelSEED -1 1 0 null 0 -93.35 3.10128 null null null COCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1 OBAYLECORSQIQW-UHFFFAOYSA-M 6555 InChI=1S/C16H12O5/c1-21-7-11-12(17)6-10-13(16(11)20)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,17,20H,7H2,1H3/p-1 C10370 cpd07260 MNXM61149 Mansonone C Mansonone C C15H16O2 228 ModelSEED 0 1 0 null 0 -17.72 1.77686 null null null CC1=Cc2c(ccc(c2C(=O)C1=O)C)C(C)C GREWJSSEUGRGIT-UHFFFAOYSA-N 6689 InChI=1S/C15H16O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(16)15(13)17/h5-8H,1-4H3 C10371 cpd07261 MNXM39603 9-Methoxy-alpha-lapachone 9-Methoxy-alpha-lapachone C16H16O4 272 ModelSEED 0 1 0 null 0 -54.94 2.77468 null null null COc1cccc2c1C(=O)C1=C(C2=O)CCC(O1)(C)C PZZDIQYEWIHAEX-UHFFFAOYSA-N 2336 InChI=1S/C16H16O4/c1-16(2)8-7-10-13(17)9-5-4-6-11(19-3)12(9)14(18)15(10)20-16/h4-6H,7-8H2,1-3H3 C10372 cpd07262 MNXM94296 5-O-Methylembelin 5-O-Methylembelin C18H27O4 307 ModelSEED -1 1 0 null 0 -69.94 2.09407 null null null CCCCCCCCCC/C=C\1/C(=O)[CH](OC)CC(=O)C1=O KHBJLRRAMCJZLZ-UHFFFAOYSA-M HMDB40867 65842 InChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-10-11-12-14-17(20)15(19)13-16(22-2)18(14)21/h13,20H,3-12H2,1-2H3/p-1 C10373 cpd07263 MNXM62539 Morindaparvin A Morindaparvin A C15H8O4 252 ModelSEED 0 1 0 null 0 -66.22 4.30908 null null null O=C1c2ccccc2C(=O)c2c1ccc1c2OCO1 YBXYYSSRAZPEGN-UHFFFAOYSA-N 6999 InChI=1S/C15H8O4/c16-13-8-3-1-2-4-9(8)14(17)12-10(13)5-6-11-15(12)19-7-18-11/h1-6H,7H2 C10374 cpd07264 MNXM80942 Riddelline Riddelline C18H23NO6 349 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CC[NH+]3[C@H]2[C@H](OC1=O)CC3 SVCNNZDUGWLODJ-RAYFHMIRSA-O 63924 InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/p+1/b12-3-/t14-,15-,18-/m1/s1 C10375 cpd07265 MNXM62540 Morindone Morindone C15H10O5 270 ModelSEED 0 1 0 null 0 -119.95 3.0336 null null null Cc1ccc2c(c1O)C(=O)c1c(C2=O)c(O)c(cc1)O BATFHSIVMJJJAF-UHFFFAOYSA-N 7000 InChI=1S/C15H10O5/c1-6-2-3-7-10(12(6)17)13(18)8-4-5-9(16)15(20)11(8)14(7)19/h2-5,16-17,20H,1H3 C10376 cpd07266 MNXM64143 (1S,3R)-Nanaomycin A (1S,3R)-Nanaomycin A C16H13O6 301 ModelSEED -1 1 0 null 0 -148.09 2.70193 null null null [O-]C(=O)C[C@@H]1O[C@@H](C)C2=C(C1)C(=O)c1c(C2=O)c(O)ccc1 ZCJHPTKRISJQTN-JGVFFNPUSA-M 48202;163 InChI=1S/C16H14O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17H,5-6H2,1H3,(H,18,19)/p-1/t7-,8+/m0/s1 C10377 cpd07267 MNXM80977 Rinderine Rinderine C15H25NO5 299 ModelSEED 0 1 0 null 0 -142.31 1.80209 null null null O[C@H]1CC[NH+]2[C@@H]1C(=CC2)COC(=O)C([C@H](O)C)(C(C)C)O SFVVQRJOGUKCEG-ZRQNBYAXSA-O 8867 InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/p+1/t10-,12+,13-,15+/m1/s1 C10378 cpd07268 MNXM35148 Norobtusifolin Norobtusifolin C15H10O5 270 ModelSEED 0 1 0 null 0 -119.95 3.0336 null null null Oc1cccc2c1C(=O)c1c(C2=O)cc(c(c1O)O)C CQNVSNFEXPKHGW-UHFFFAOYSA-N HMDB33790 7635 InChI=1S/C15H10O5/c1-6-5-8-11(15(20)12(6)17)14(19)10-7(13(8)18)3-2-4-9(10)16/h2-5,16-17,20H,1H3 C10379 cpd07269 MNXM81117 Rosmarinine Rosmarinine C18H28NO6 354 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CC[NH+]3C[C@H]2O YEXVXKIMPBHRQR-VFQWDWSUSA-O 8896 InChI=1S/C18H27NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,10,12-15,20,23H,5-9H2,1-3H3/p+1/b11-4-/t10-,12+,13-,14-,15-,18-/m1/s1 C10380 cpd07270 MNXM588415 Obtusifolin 2-glucoside Obtusifolin 2-glucoside C22H22O10 446 ModelSEED 0 1 0 null 0 -263.78 3.48511 null null null OC[C@H]1O[C@@H](Oc2c(C)cc3c(c2OC)C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1O)O)O JMDQOFZFOJHOMU-UJPYTVAASA-N 7716 InChI=1S/C22H22O10/c1-8-6-10-14(17(27)13-9(15(10)25)4-3-5-11(13)24)21(30-2)20(8)32-22-19(29)18(28)16(26)12(7-23)31-22/h3-6,12,16,18-19,22-24,26,28-29H,7H2,1-2H3/t12-,16-,18+,19-,22+/m1/s1 C10381 cpd07271 MNXM75267 Physcion diglucoside Physcion diglucoside C28H32O15 608 ModelSEED 0 1 0 null 0 -422.26 4.42273 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(OC)cc4c3C(=O)c3c(C4=O)cc(cc3O)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O YMXXCMGLMRYEQD-BFTLVBKUSA-N HMDB36009 27598;26107;8184 InChI=1S/C28H32O15/c1-9-3-11-17(13(30)4-9)22(34)18-12(19(11)31)5-10(39-2)6-14(18)41-28-26(38)24(36)21(33)16(43-28)8-40-27-25(37)23(35)20(32)15(7-29)42-27/h3-6,15-16,20-21,23-30,32-33,35-38H,7-8H2,1-2H3/t15-,16-,20-,21-,23+,24+,25-,26-,27-,28-/m1/s1 C10382 cpd07272 MNXM81548 Sarracine Sarracine C18H27NO5 337 ModelSEED 0 1 0 null 0 -108.51 2.22063 null null null C/C=C(\C(=O)O[C@@H]1CC[NH+]2[C@@H]1[C@@H](COC(=O)/C(=C\C)/CO)CC2)/C YMUQRQKYYOWGPN-SLEGRLQASA-O 9037 InChI=1S/C18H27NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/p+1/b12-4-,13-5-/t14-,15-,16-/m1/s1 C10383 cpd07273 MNXM75269 Physcion 8-glucoside Physcion 8-glucoside C22H22O10 446 ModelSEED 0 1 0 null 0 -263.78 3.48511 null null null OC[C@H]1O[C@@H](Oc2cc(C)cc3c2C(=O)c2c(C3=O)cc(cc2O)OC)[C@@H]([C@H]([C@@H]1O)O)O WLXGUTUUWXVZNM-DQMLXFRHSA-N HMDB35931 8185 InChI=1S/C22H22O10/c1-8-3-10-16(19(27)15-11(17(10)25)5-9(30-2)6-12(15)24)13(4-8)31-22-21(29)20(28)18(26)14(7-23)32-22/h3-6,14,18,20-24,26,28-29H,7H2,1-2H3/t14-,18-,20+,21-,22-/m1/s1 C10384 cpd07274 MNXM2151 Plastoquinone A Plastoquinone A C53H80O2 748 ModelSEED 0 1 0 null 0 217.4 4.87693 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC1=CC(=O)C(=C(C1=O)C)C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C FKUYMLZIRPABFK-IQSNHBBHSA-N HMDB30130 28377;26162;8263 InChI=1S/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ C10385 PLASTOQUINONE;PLASTOQUINONE-9 cpd07275 MNXM81850 Senaetnine Senaetnine C20H23NO7 389 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C\1/C[C@@H](C)[C@@](C)(OC(=O)C)C(=O)OCc2c3[C@@H](OC1=O)CC(=O)n3cc2 NTGIQQBAUYBEBF-ZCXFZNNUSA-N 9105 InChI=1S/C20H23NO7/c1-5-13-8-11(2)20(4,28-12(3)22)19(25)26-10-14-6-7-21-16(23)9-15(17(14)21)27-18(13)24/h5-7,11,15H,8-10H2,1-4H3/b13-5-/t11-,15+,20-/m1/s1 C10386 cpd07276 MNXM21012 Plumbagin Plumbagin C11H8O3 188 ModelSEED 0 1 0 null 0 -56.11 1.8057 null null null CC1=CC(=O)c2c(C1=O)cccc2O VCMMXZQDRFWYSE-UHFFFAOYSA-N 8273 InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3 C10387 CPD-4461 cpd07277 MNXM81851 Senampeline A Senampeline A C25H31NO8 473 ModelSEED 0 1 0 null 0 -170.38 2.9311 null null null C/C=C(/C(=O)OCc1ccn2c1[C@H](OC(=O)/C(=C/C)/C)C[C@@H]2OC(=O)C)\COC(=O)C=C(C)C DZBWFFPQOFEYIE-LSKSLASESA-N 9106 InChI=1S/C25H31NO8/c1-7-16(5)24(29)34-20-12-21(33-17(6)27)26-10-9-19(23(20)26)14-32-25(30)18(8-2)13-31-22(28)11-15(3)4/h7-11,20-21H,12-14H2,1-6H3/b16-7+,18-8+/t20-,21+/m1/s1 C10388 cpd07278 MNXM35434 Prenylbenzoquinone Prenylbenzoquinone C11H12O2 176 ModelSEED 0 1 0 null 0 -6.5 1.56057 null null null CC(=CCC1=CC(=O)C=CC1=O)C PJERCKGJJBCWEC-UHFFFAOYSA-N 35796;26252;8398 InChI=1S/C11H12O2/c1-8(2)3-4-9-7-10(12)5-6-11(9)13/h3,5-7H,4H2,1-2H3 C10389 cpd07279 MNXM78061 Primin Primin C12H16O3 208 ModelSEED 0 1 0 null 0 -50.1 1.57085 null null null CCCCCC1=CC(=O)C=C(C1=O)OC WLWIMKWZMGJRBS-UHFFFAOYSA-N 8413 InChI=1S/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3 C10390 cpd07280 MNXM725421 Seneciphylline Seneciphylline C18H23NO5 333 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CC[NH+]3[C@H]2[C@H](OC1=O)CC3 FCEVNJIUIMLVML-QPSVUOIXSA-O 9108;92677 InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/p+1/b12-4-/t14-,15-,18-/m1/s1 C10391 cpd07281 MNXM79609 Pseudohypericin Pseudohypericin C30H15O9 519 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OCc1cc([O-])c2c3c1c1c(C)cc(c4c1c1c3c3c(c2[O-])C(=CC(=[O+])c3c2c1c(C4=O)c(O)cc2[O-])[O-])[O-] YXBUQQDFTYOHQI-UHFFFAOYSA-L 8605 InChI=1S/C30H16O9/c1-7-2-9(32)19-23-15(7)16-8(6-31)3-10(33)20-24(16)28-26-18(12(35)5-14(37)22(26)30(20)39)17-11(34)4-13(36)21(29(19)38)25(17)27(23)28/h2-5,31-37H,6H2,1H3/p-2 C10392 cpd07282 MNXM81854 Senecivernine Senecivernine C18H25NO5 335 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C1C(=O)O[C@@H]2CC[NH+]3[C@@H]2C(=CC3)COC(=O)[C@]([C@@H]([C@H]1C)C)(C)O FLUOSFVUPTUYEX-QHOAOGIMSA-O 9109 InChI=1S/C18H25NO5/c1-10-11(2)16(20)24-14-6-8-19-7-5-13(15(14)19)9-23-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/p+1/t10-,12+,14+,15+,18+/m0/s1 C10393 cpd07283 MNXM79618 Pseudopurpurin Pseudopurpurin C15H7O7 299 ModelSEED -1 1 0 null 0 -200.95 3.11794 null null null O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2O)O)C(=O)[O-] OOKBSCGBRWBGFL-UHFFFAOYSA-M 8608 InChI=1S/C15H8O7/c16-10-5-3-1-2-4-6(5)11(17)8-7(10)12(18)9(15(21)22)14(20)13(8)19/h1-4,18-20H,(H,21,22)/p-1 C10394 cpd07284 MNXM79782 Purpurin Purpurin C14H7O5 255 ModelSEED -1 1 0 null 0 -109.62 3.07888 null null null Oc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O BBNQQADTFFCFGB-UHFFFAOYSA-N 8645 InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H C10395 cpd07285 MNXM81863 Senkirkine Senkirkine C19H28NO6 366 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C HPDHKHMHQGCNPE-QLJRNOHWSA-N 9111 InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5-,14-6-/t12-,15-,19-/m1/s1 C10396 cpd07286 MNXM79783 Purpurin 1-methyl ether Purpurin 1-methyl ether C15H10O5 270 ModelSEED 0 1 0 null 0 -103.67 2.96404 null null null COc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O NLORVHQRZMJFEZ-UHFFFAOYSA-N 8646 InChI=1S/C15H10O5/c1-20-15-10(17)6-9(16)11-12(15)14(19)8-5-3-2-4-7(8)13(11)18/h2-6,16-17H,1H3 C10397 cpd07287 MNXM80580 Ramentaceone Ramentaceone C11H8O3 188 ModelSEED 0 1 0 null 0 -57.33 1.89212 null null null Cc1cc(O)c2c(c1)C(=O)C=CC2=O OZUSCVSONBBWOR-UHFFFAOYSA-N 8773 InChI=1S/C11H8O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h2-5,14H,1H3 C10398 cpd07288 MNXM80610 Rapanone Rapanone C19H29O4 321 ModelSEED -1 1 0 null 0 -81.35 2.13028 null null null CCCCCCCCCCCCCC1=C(O)C(=O)[CH-]C(=O)C1=O AMKNOBHCKRZHIO-UHFFFAOYSA-M 8779 InChI=1S/C19H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(22)16(20)14-17(21)19(15)23/h14,20,23H,2-13H2,1H3/p-1 C10399 cpd07289 MNXM83147 Supinidine Supinidine C8H13NO 139 ModelSEED 0 1 0 null 0 8 1.74168 null null null OCC1=CC[NH+]2[C@H]1CCC2 XMJAZPFSQQKHEG-QMMMGPOBSA-O 9360 InChI=1S/C8H13NO/c10-6-7-3-5-9-4-1-2-8(7)9/h3,8,10H,1-2,4-6H2/p+1/t8-/m0/s1 C10400 cpd07290 MNXM80830 Rhein Rhein C15H7O6 283 ModelSEED -1 1 0 null 0 -161.47 3.02289 null null null Oc1cc(cc2c1C(=O)c1c(C2=O)cccc1O)C(=O)[O-] FCDLCPWAQCPTKC-UHFFFAOYSA-M HMDB32876 8825 InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)/p-1 C10401 cpd07291 MNXM108609 Rubiadin Rubiadin C15H10O4 254 ModelSEED 0 1 0 null 0 -80.47 2.93582 null null null O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C IRZTUXPRIUZXMP-UHFFFAOYSA-N 69533;8906 InChI=1S/C15H10O4/c1-7-11(16)6-10-12(13(7)17)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,16-17H,1H3 C10402 cpd07292 MNXM83148 Supinine Supinine C15H25NO4 283 ModelSEED 0 1 0 null 0 -102.47 1.88376 null null null CC(C(C(=O)OCC1=CC[NH+]2[C@H]1CCC2)([C@H](O)C)O)C DRVWTOSBCBKXOR-ZLDLUXBVSA-O 9361 InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/p+1/t11-,13+,15+/m1/s1 C10403 cpd07293 MNXM81870 Sennoside A Sennoside A C42H36O20 860 ModelSEED -2 1 0 null 0 -563.82 6.62157 null null null OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c([C@@H]3[C@H]3c4cc(cc(c4C(=O)c4c3cccc4O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)C(=O)[O-])cc(cc2O)C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O IPQVTOJGNYVQEO-KGFNBKMBSA-L HMDB34317 9112 InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/p-2/t23-,24-,25-,26-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1 C10404 cpd07294 MNXM35271 Tectoquinone Tectoquinone C15H10O2 222 ModelSEED 0 1 0 null 0 -1.51 2.87328 null null null Cc1ccc2c(c1)C(=O)c1c(C2=O)cccc1 NJWGQARXZDRHCD-UHFFFAOYSA-N 9427 InChI=1S/C15H10O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-8H,1H3 C10405 cpd07295 MNXM87889 Tricrozarin A Tricrozarin A C13H10O8 294 ModelSEED 0 1 0 null 0 -208.74 3.48801 null null null COC1=C(OC)C(=O)c2c(C1=O)c(O)c1c(c2O)OCO1 RKJCLPSFLUKWQY-UHFFFAOYSA-N 9697 InChI=1S/C13H10O8/c1-18-10-6(14)4-5(7(15)11(10)19-2)9(17)13-12(8(4)16)20-3-21-13/h16-17H,3H2,1-2H3 C10406 cpd07296 MNXM88782 Ventinone A Ventinone A C17H14O6 314 ModelSEED 0 1 0 null 0 -146.41 3.3439 null null null COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1O)C)C LYCLASMOMOWSCE-UHFFFAOYSA-N 9945 InChI=1S/C17H14O6/c1-6-7(2)15(20)13-12(14(6)19)16(21)9-4-8(23-3)5-10(18)11(9)17(13)22/h4-5,18-20H,1-3H3 C10407 cpd07297 MNXM83201 Symlandine Symlandine C20H31NO6 381 ModelSEED 0 1 0 null 0 -156.46 2.04056 null null null C/C=C(\C(=O)O[C@@H]1CC[NH+]2[C@@H]1C(=CC2)COC(=O)C([C@@H](O)C)(C(C)C)O)/C MVWPTZQHBOWRTF-QKJMJVMDSA-O 9374 InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/p+1/b13-6-/t14-,16+,17+,20-/m0/s1 C10408 cpd07298 MNXM83202 Symphytine Symphytine C20H31NO6 381 ModelSEED 0 1 0 null 0 -156.46 2.04056 null null null C/C=C(/C(=O)O[C@@H]1CC[NH+]2[C@@H]1C(=CC2)COC(=O)C([C@@H](O)C)(C(C)C)O)\C MVWPTZQHBOWRTF-SMLWLWDZSA-O 9375 InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/p+1/b13-6+/t14-,16+,17+,20-/m0/s1 C10409 cpd07299 MNXM87725 Triangularine Triangularine C18H25NO5 335 ModelSEED 0 1 0 null 0 -96.37 2.14034 null null null C/C=C(\C(=O)O[C@@H]1CC[NH+]2[C@@H]1C(=CC2)COC(=O)/C(=C\C)/CO)/C GOENJWUGVSLZDQ-NCLHDQKXSA-O 9672 InChI=1S/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3/p+1/b12-4-,13-5-/t15-,16-/m1/s1 C10410 cpd07300 MNXM88330 Tussilagine Tussilagine C10H17NO3 199 ModelSEED 0 1 0 null 0 -84.37 1.80486 null null null COC(=O)[C@H]1[C@@H]2CCC[NH+]2C[C@@]1(C)O LADVYSUMGRTFSZ-QXFUBDJGSA-O 9782 InChI=1S/C10H17NO3/c1-10(13)6-11-5-3-4-7(11)8(10)9(12)14-2/h7-8,13H,3-6H2,1-2H3/p+1/t7-,8+,10+/m0/s1 C10411 cpd07301 MNXM88538 Uplandicine Uplandicine C17H27NO7 357 ModelSEED 0 1 0 null 0 -219.22 2.01522 null null null CC(=O)O[C@@H]1CC[NH+]2[C@@H]1C(=CC2)COC(=O)C(C(O)(C)C)([C@@H](O)C)O IHRIHUJNKKMIDN-YYGKBEQOSA-O 9881 InChI=1S/C17H27NO7/c1-10(19)17(23,16(3,4)22)15(21)24-9-12-5-7-18-8-6-13(14(12)18)25-11(2)20/h5,10,13-14,19,22-23H,6-9H2,1-4H3/p+1/t10-,13+,14+,17-/m0/s1 C10412 cpd07302 MNXM88621 Usaramine Usaramine C18H25NO6 351 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C/1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[NH+]3[C@H]2[C@H](OC1=O)CC3 BCJMNZRQJAVDLD-FXGRWVCYSA-O 92743;9912 InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/p+1/b12-3+/t11-,14-,15-,18-/m1/s1 C10413 cpd07303 MNXM48705 Dalbergin Dalbergin C16H12O4 268 ModelSEED 0 1 0 null 0 -61.48 2.26581 null null null COc1cc2oc(=O)cc(c2cc1O)c1ccccc1 AZELSOYQOIUPBZ-UHFFFAOYSA-N 4308 InChI=1S/C16H12O4/c1-19-15-9-14-12(7-13(15)17)11(8-16(18)20-14)10-5-3-2-4-6-10/h2-9,17H,1H3 C10414 cpd07304 MNXM11298 (+-)-Dalbergioidin (+-)-Dalbergioidin C15H12O6 288 ModelSEED 0 1 0 null 0 -153.29 2.39693 null null null Oc1ccc(c(c1)O)[CH]1COc2c(C1=O)c(O)cc(c2)O WNHXBLZBOWXNQO-UHFFFAOYSA-N HMDB32707 65 InChI=1S/C15H12O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-5,10,16-19H,6H2 C10415 CPD-6646 cpd07305 MNXM48717 Dalpanin Dalpanin C26H29O12 533 ModelSEED -1 1 0 null 0 -346.45 4.50729 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1OC[CH](C2=O)c1cc2C[CH](Oc2cc1O)C(O)(C)C)O FBAPMDCZDDOJRF-VEWMLLAHSA-N 4310 InChI=1S/C26H30O12/c1-26(2,35)17-4-9-3-10(12(28)6-15(9)37-17)11-8-36-24-18(20(11)31)13(29)5-14(30)19(24)25-23(34)22(33)21(32)16(7-27)38-25/h3,5-6,11,16-17,21-23,25,27-30,32-35H,4,7-8H2,1-2H3/t11?,16-,17?,21-,22+,23-,25+/m1/s1 C10416 cpd07306 MNXM11311 Deguelin Deguelin C23H22O6 394 ModelSEED 0 1 0 null 0 -100.56 5.04813 null null null COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C=CC(Oc1cc2)(C)C ORDAZKGHSNRHTD-UXHICEINSA-N 4357 InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1 C10417 CPD-12163 cpd07307 MNXM38095 (+-)-5-Deoxykievitone (+-)-5-Deoxykievitone C20H20O5 340 ModelSEED 0 1 0 null 0 -88.97 2.42964 null null null CC(=CCc1c(O)ccc2c1OC[CH](C2=O)c1ccc(cc1O)O)C JIJYZALGIIQXKE-UHFFFAOYSA-N HMDB34214 63 InChI=1S/C20H20O5/c1-11(2)3-5-14-17(22)8-7-15-19(24)16(10-25-20(14)15)13-6-4-12(21)9-18(13)23/h3-4,6-9,16,21-23H,5,10H2,1-2H3 C10418 cpd07308 MNXM8605 Ferreirin Ferreirin C16H14O6 302 ModelSEED 0 1 0 null 0 -138.64 2.41091 null null null COc1ccc(c(c1)O)[CH]1COc2c(C1=O)c(O)cc(c2)O CBEPNYOFLRIAGR-UHFFFAOYSA-N HMDB31657 5018 InChI=1S/C16H14O6/c1-21-9-2-3-10(12(18)6-9)11-7-22-14-5-8(17)4-13(19)15(14)16(11)20/h2-6,11,17-19H,7H2,1H3 C10419 cpd07309 MNXM54866 Genistein 8-C-glucoside Genistein 8-C-glucoside C21H19O10 431 ModelSEED -1 1 0 null 0 -274.1 3.31778 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(=[O+])cc(c2c1occ(c2[O-])c1ccc(cc1)O)[O-] HIWJJOYYZFELEZ-FFYOZGDPSA-M 5304 InChI=1S/C21H20O10/c22-6-13-17(27)18(28)19(29)21(31-13)15-12(25)5-11(24)14-16(26)10(7-30-20(14)15)8-1-3-9(23)4-2-8/h1-5,7,13,17-19,21-25,27-29H,6H2/p-1/t13-,17-,18+,19-,21+/m1/s1 C10420 cpd07310 MNXM525886 Glabridin Glabridin C20H20O4 324 ModelSEED 0 1 0 null 0 -60.45 3.41064 null null null Oc1ccc(c(c1)O)[C@@H]1COc2c(C1)ccc1c2C=CC(O1)(C)C LBQIJVLKGVZRIW-ZDUSSCGKSA-N 5369 InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1 C10421 cpd07311 MNXM4895 (-)-Glyceollin II (-)-Glyceollin II C20H18O5 338 ModelSEED 0 1 0 null 0 -106.72 5.64303 null null null Oc1ccc2c(c1)O[C@@H]1[C@@]2(O)COc2c1cc1C=CC(Oc1c2)(C)C DDJVLBCETGUEBO-AZUAARDMSA-N HMDB34087 52127;52085;91 InChI=1S/C20H18O5/c1-19(2)6-5-11-7-13-16(9-15(11)25-19)23-10-20(22)14-4-3-12(21)8-17(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1 C10422 CPD-4406 cpd07312 MNXM56515 Hildecarpin Hildecarpin C17H14O7 330 ModelSEED 0 1 0 null 0 -176.94 6.10491 null null null COc1cc2c(cc1O)OC[C@@]1([C@H]2Oc2c1cc1c(c2)OCO1)O DQXBSJMCLQLJKV-DLBZAZTESA-N 5718 InChI=1S/C17H14O7/c1-20-13-2-8-11(4-10(13)18)21-6-17(19)9-3-14-15(23-7-22-14)5-12(9)24-16(8)17/h2-5,16,18-19H,6-7H2,1H3/t16-,17+/m0/s1 C10424 cpd07313 MNXM527140 Hispaglabridin A Hispaglabridin A C25H28O4 392 ModelSEED 0 1 0 null 0 -35.61 3.53566 null null null CC(=CCc1c(O)ccc(c1O)[C@@H]1COc2c(C1)ccc1c2C=CC(O1)(C)C)C HZHXMXSXYQCAIG-KRWDZBQOSA-N 5730 InChI=1S/C25H28O4/c1-15(2)5-7-19-21(26)9-8-18(23(19)27)17-13-16-6-10-22-20(24(16)28-14-17)11-12-25(3,4)29-22/h5-6,8-12,17,26-27H,7,13-14H2,1-4H3/t17-/m0/s1 C10425 cpd07314 MNXM31967 1'-Acetoxychavicol acetate 1'-Acetoxychavicol acetate C13H14O4 234 ModelSEED 0 1 0 null 0 -99.53 1.28595 null null null C=C[C@@H](c1ccc(cc1)OC(=O)C)OC(=O)C JAMQIUWGGBSIKZ-ZDUSSCGKSA-N HMDB41005;HMDB41006 469 InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1 C10426 cpd07315 MNXM31968 1'-Acetoxyeugenol acetate 1'-Acetoxyeugenol acetate C14H16O5 264 ModelSEED 0 1 0 null 0 -124.36 1.49273 null null null C=C[C@@H](c1ccc(c(c1)OC)OC(=O)C)OC(=O)C NKRBAUXTIWONOV-LBPRGKRZSA-N HMDB36544 470 InChI=1S/C14H16O5/c1-5-12(18-9(2)15)11-6-7-13(19-10(3)16)14(8-11)17-4/h5-8,12H,1H2,2-4H3/t12-/m0/s1 C10427 cpd07316 MNXM7816 Anethole Anethole C10H12O 148 ModelSEED 0 1 0 null 0 23.9 1.15685 null null null C/C=C/c1ccc(cc1)OC RUVINXPYWBROJD-ONEGZZNKSA-N HMDB30837 2716;35616;78412 InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+ C10428 CPD-9930 cpd07317 MNXM102776 Apiole Apiole C12H14O4 222 ModelSEED 0 1 0 null 0 -63.11 2.56283 null null null C=CCc1cc(OC)c2c(c1OC)OCO2 QQRSPHJOOXUALR-UHFFFAOYSA-N HMDB33776 70353;2773 InChI=1S/C12H14O4/c1-4-5-8-6-9(13-2)11-12(10(8)14-3)16-7-15-11/h4,6H,1,5,7H2,2-3H3 C10429 cpd07318 MNXM152647 cis-Asarone cis-Asarone C12H16O3 208 ModelSEED 0 1 0 null 0 -25.76 1.93552 null null null C/C=C\c1cc(OC)c(cc1OC)OC RKFAZBXYICVSKP-WAYWQWQTSA-N 10353;68146;78308 InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5- C10430 cpd07319 MNXM45186 Caffeic acid 3-glucoside Caffeic acid 3-glucoside C15H17O9 341 ModelSEED -1 1 0 null 0 -269.71 2.02337 null null null OC[C@H]1O[C@@H](Oc2cc(/C=C/C(=O)[O-])ccc2O)[C@@H]([C@H]([C@@H]1O)O)O QOPSZFXPZWQLOG-VHCZEJTMSA-M 3293 InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-5-7(1-3-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/p-1/b4-2+/t10-,12-,13+,14-,15-/m1/s1 C10431 cpd07320 MNXM32737 1-Caffeoyl-4-deoxyquinic acid 1-Caffeoyl-4-deoxyquinic acid C16H17O8 337 ModelSEED -1 1 0 null 0 -243.14 1.69916 null null null O[C@H]1C[C@H](O)CC(C1)(OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)[O-] IQRPXVABWMLCMZ-LOMYTOQZSA-M 613 InChI=1S/C16H18O8/c17-10-6-11(18)8-16(7-10,15(22)23)24-14(21)4-2-9-1-3-12(19)13(20)5-9/h1-5,10-11,17-20H,6-8H2,(H,22,23)/p-1/b4-2+/t10-,11-/m0/s1 C10432 cpd07321 MNXM32738 1-Caffeoyl-beta-D-glucose 1-Caffeoyl-beta-D-glucose C15H18O9 342 ModelSEED 0 1 0 null 0 -280.21 2.0659 null null null OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O WQSDYZZEIBAPIN-VBQORRLJSA-N 614 InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1 C10433 CPD-16550 cpd07322 MNXM4499 5-O-Caffeoylshikimic acid 5-O-Caffeoylshikimic acid C16H15O8 335 ModelSEED -1 1 0 null 0 -233.22 1.6869 null null null O=C(O[C@@H]1CC(=C[C@H]([C@H]1O)O)C(=O)[O-])/C=C/c1ccc(c(c1)O)O QMPHZIPNNJOWQI-GDDAOPKQSA-M 2106;91005;133566 InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/p-1/b4-2+/t12-,13-,15-/m1/s1 C10434 CAFFEOYLSHIKIMATE cpd07323 MNXM45709 Carpacin Carpacin C11H12O3 192 ModelSEED 0 1 0 null 0 -42.44 2.42602 null null null C/C=C/c1cc2OCOc2cc1OC OTRFVHWXENKCEG-ONEGZZNKSA-N 3432 InChI=1S/C11H12O3/c1-3-4-8-5-10-11(14-7-13-10)6-9(8)12-2/h3-6H,7H2,1-2H3/b4-3+ C10435 cpd07324 MNXM46056 Centrolobine Centrolobine C20H24O3 312 ModelSEED 0 1 0 null 0 -15.25 2.15229 null null null COc1ccc(cc1)[C@@H]1CCC[C@@H](O1)CCc1ccc(cc1)O VKLGDLFSGNHXAV-UXHICEINSA-N 3532 InChI=1S/C20H24O3/c1-22-18-13-8-16(9-14-18)20-4-2-3-19(23-20)12-7-15-5-10-17(21)11-6-15/h5-6,8-11,13-14,19-21H,2-4,7,12H2,1H3/t19-,20+/m1/s1 C10436 cpd07325 MNXM46286 Chicoric acid Chicoric acid C22H16O12 472 ModelSEED -2 1 0 null 0 -362.9 2.68919 null null null O=C(O[C@H]([C@H](C(=O)[O-])OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)[O-])/C=C/c1ccc(c(c1)O)O YDDGKXBLOXEEMN-IABMMNSOSA-L HMDB02375 3594 InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/p-2/b7-3+,8-4+/t19-,20-/m1/s1 C10437 cpd07326 MNXM438 Cinnamic acid Cinnamic acid C9H7O2 147 ModelSEED -1 1 0 null 0 -32.27 1.0401 null null null null WBYWAXJHAXSJNI-VOTSOKGWSA-M HMDB00567;HMDB00930 15669;10955;12871;12879;27072;23248;27386;23250;3710;35697;10720;27073;45845;35699;35700 InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1/b7-6+ C00423;C10438 cinnm CPD-674 cpd07327 MNXM37011 4'-Cinnamoylmussatioside 4'-Cinnamoylmussatioside C34H44O16 708 ModelSEED 0 1 0 null 0 -430.1 4.7206 null null null O=C(O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccccc1 YQECXCJMTXVAQP-VFGRUNSYSA-N 1728 InChI=1S/C34H44O16/c1-17-30(49-23(37)12-9-18-5-3-2-4-6-18)31(50-33-27(41)24(38)21(36)15-45-33)29(43)34(47-17)46-16-22-25(39)26(40)28(42)32(48-22)44-14-13-19-7-10-20(35)11-8-19/h2-12,17,21-22,24-36,38-43H,13-16H2,1H3/b12-9+/t17-,21+,22+,24-,25+,26-,27+,28+,29+,30-,31-,32+,33-,34+/m0/s1 C10439 cpd07328 MNXM37705 4-p-Coumaroylquinic acid 4-p-Coumaroylquinic acid C16H17O8 337 ModelSEED -1 1 0 null 0 -243.5 1.57057 null null null O[C@@H]1C[C@@](O)(C[C@H]([C@H]1OC(=O)/C=C/c1ccc(cc1)O)O)C(=O)[O-] XWRHBGVVCOSNKO-OTCYKTEZSA-M 1945 InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(20)24-14-11(18)7-16(23,15(21)22)8-12(14)19/h1-6,11-12,14,17-19,23H,7-8H2,(H,21,22)/p-1/b6-3+/t11-,12-,14-,16+/m1/s1 C10441 cpd07329 MNXM3954 Curcumin Curcumin C21H20O6 368 ModelSEED 0 1 0 null 0 -73.18 2.92767 null null null COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O VFLDPWHFBUODDF-FCXRPNKRSA-N HMDB02269 3962 InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ C10443 CPD-6602 cpd07330 MNXM35908 3'-Demethoxypiplartine 3'-Demethoxypiplartine C16H19NO4 289 ModelSEED 0 1 0 null 0 -36.81 1.95949 null null null COc1cc(/C=C/C(=O)N2CCC=CC2=O)ccc1OC YQXUGVCMIWBNGS-VQHVLOKHSA-N 1336 InChI=1S/C16H19NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h6-9,11H,3-5,10H2,1-2H3/b9-7+ C10444 cpd07331 MNXM32271 1,3-Dicaffeoylquinic acid 1,3-Dicaffeoylquinic acid C25H23O12 515 ModelSEED -1 1 0 null 0 -344.91 2.87385 null null null O=C(O[C@@H]1C[C@](OC(=O)/C=C/c2ccc(c(c2)O)O)(C[C@H]([C@@H]1O)O)C(=O)[O-])/C=C/c1ccc(c(c1)O)O YDDUMTOHNYZQPO-RVXRWRFUSA-M HMDB29279;HMDB30093 520;86332 InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/p-1/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1 C10445 cpd07332 MNXM50630 Diferulic acid Diferulic acid C20H16O8 384 ModelSEED -2 1 0 null 0 -189.12 3.0477 null null null COc1cc(/C=C/C(=O)[O-])cc(c1O)c1cc(/C=C/C(=O)[O-])cc(c1O)OC LBQZVWQOPFFQJI-GGWOSOGESA-L 27420;23714;4535 InChI=1S/C20H18O8/c1-27-15-9-11(3-5-17(21)22)7-13(19(15)25)14-8-12(4-6-18(23)24)10-16(28-2)20(14)26/h3-10,25-26H,1-2H3,(H,21,22)(H,23,24)/p-2/b5-3+,6-4+ C10446 cpd07333 MNXM3476 CPDIM-6116 Dihydrocaffeic acid C9H9O4 181 ModelSEED -1 1 0 null 0 -127.22 1.0816 null null null [O-]C(=O)CCc1ccc(c(c1)O)O DZAUWHJDUNRCTF-UHFFFAOYSA-M HMDB00423 48400;58744 InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)/p-1 C10447 CPD-17463 cpd07334 MNXM11370 Dihydroconiferyl alcohol Dihydroconiferyl alcohol C10H14O3 182 ModelSEED 0 1 0 null 0 -69.35 1.17236 null null null OCCCc1ccc(c(c1)OC)O MWOMNLDJNQWJMK-UHFFFAOYSA-N 4559 InChI=1S/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-5,7,11-12H,2-3,6H2,1H3 C10448 CPD-94 cpd07335 MNXM104583 Dillapiol Dillapiol C12H14O4 222 ModelSEED 0 1 0 null 0 -63.11 2.56283 null null null C=CCc1cc2OCOc2c(c1OC)OC LIKYNOPXHGPMIH-UHFFFAOYSA-N HMDB30725 70453;4600 InChI=1S/C12H14O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13-2/h4,6H,1,5,7H2,2-3H3 C10449 cpd07336 MNXM51788 Echinacoside Echinacoside C35H46O20 786 ModelSEED 0 1 0 null 0 -586.76 5.16119 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O FSBUXLDOLNLABB-ISAKITKMSA-N 4745 InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1 C10450 cpd07337 MNXM51961 Elemicin Elemicin C12H16O3 208 ModelSEED 0 1 0 null 0 -21.6 1.84848 null null null C=CCc1cc(OC)c(c(c1)OC)OC BPLQKQKXWHCZSS-UHFFFAOYSA-N HMDB33778 4771 InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3 C10451 cpd07338 MNXM19338 Estragole Estragole C10H12O 148 ModelSEED 0 1 0 null 0 28.06 1.02784 null null null COc1ccc(cc1)CC=C ZFMSMUAANRJZFM-UHFFFAOYSA-N HMDB34121 4867 InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3 C10452 CPD-6484 cpd07339 MNXM3594 Eugenol Eugenol C10H12O2 164 ModelSEED 0 1 0 null 0 -11.42 1.19207 null null null C=CCc1ccc(c(c1)OC)O RRAFCDWBNXTKKO-UHFFFAOYSA-N HMDB05809 4917 InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3 C10453 CPD-6481 cpd07340 MNXM12501 O-Methyleugenol O-Methyleugenol C11H14O2 178 ModelSEED 0 1 0 null 0 3.23 1.39291 null null null C=CCc1ccc(c(c1)OC)OC ZYEMGPIYFIJGTP-UHFFFAOYSA-N HMDB31864 4918 InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3 C10454 CPD-6482 cpd07341 MNXM53075 Fagaramide Fagaramide C14H17NO3 247 ModelSEED 0 1 0 null 0 -48.31 2.45631 null null null CC(CNC(=O)/C=C/c1ccc2c(c1)OCO2)C WKWYNAMJWDRHBP-GQCTYLIASA-N 4966 InChI=1S/C14H17NO3/c1-10(2)8-15-14(16)6-4-11-3-5-12-13(7-11)18-9-17-12/h3-7,10H,8-9H2,1-2H3,(H,15,16)/b6-4+ C10455 cpd07342 MNXM53816 Forsythiaside Forsythiaside C29H36O15 624 ModelSEED 0 1 0 null 0 -428.28 3.85375 null null null O=C(O[C@@H]1[C@@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)OCCc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O DTOUWTJYUCZJQD-UJERWXFOSA-N 5160 InChI=1S/C29H36O15/c1-13-22(35)23(36)25(38)29(42-13)41-12-20-27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)24(37)26(39)28(43-20)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29+/m0/s1 C10456 cpd07343 MNXM56628 Homoferreirin Homoferreirin C17H16O6 316 ModelSEED 0 1 0 null 0 -123.99 2.50362 null null null COc1ccc(c(c1)OC)[CH]1COc2c(C1=O)c(O)cc(c2)O LMLDNMHDNFCNCW-UHFFFAOYSA-N HMDB30111 5754 InChI=1S/C17H16O6/c1-21-10-3-4-11(14(7-10)22-2)12-8-23-15-6-9(18)5-13(19)16(15)17(12)20/h3-7,12,18-19H,8H2,1-2H3 C10457 CPD-4569 cpd07344 MNXM54036 Furcatin Furcatin C20H28O10 428 ModelSEED 0 1 0 null 0 -266.22 2.82049 null null null C=CCc1ccc(cc1)O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O HLTAEJNADMCLOV-LTRJMQNCSA-N 5196 InChI=1S/C20H28O10/c1-2-3-11-4-6-12(7-5-11)29-18-16(24)15(23)14(22)13(30-18)8-27-19-17(25)20(26,9-21)10-28-19/h2,4-7,13-19,21-26H,1,3,8-10H2/t13-,14-,15+,16-,17+,18-,19-,20-/m1/s1 C10458 CPD-14703 cpd07345 MNXM54974 [6]-Gingerdione [6]-Gingerdione C17H24O4 292 ModelSEED 0 1 0 null 0 -69.59 1.38636 null null null CCCCCC(=O)CC(=O)CCc1ccc(c(c1)OC)O KMNVXQHNIWUUSE-UHFFFAOYSA-N HMDB39275 10135 InChI=1S/C17H24O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,20H,3-7,9,12H2,1-2H3 C10459 cpd07346 MNXM54975 Gingerenone A Gingerenone A C21H24O5 356 ModelSEED 0 1 0 null 0 -63.29 2.34036 null null null COc1cc(CC/C=C/C(=O)CCc2ccc(c(c2)OC)O)ccc1O FWDXZNKYDTXGOT-GQCTYLIASA-N HMDB35403 5352 InChI=1S/C21H24O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h4,6,8-9,11-14,23-24H,3,5,7,10H2,1-2H3/b6-4+ C10460 cpd07347 MNXM37535 4-Hydroxyhomopterocarpin 4-Hydroxyhomopterocarpin C17H16O5 300 ModelSEED 0 1 0 null 0 -87.44 3.70851 null null null COc1ccc2c(c1)O[C@@H]1[C@H]2COc2c1ccc(c2O)OC YHSXPHNOIMTWTH-LRDDRELGSA-N 1867 InChI=1S/C17H16O5/c1-19-9-3-4-10-12-8-21-17-11(16(12)22-14(10)7-9)5-6-13(20-2)15(17)18/h3-7,12,16,18H,8H2,1-2H3/t12-,16-/m0/s1 C10461 cpd07348 MNXM6950 [6]-Gingerol [6]-Gingerol C17H26O4 294 ModelSEED 0 1 0 null 0 -89.84 1.332 null null null CCCCC[C@@H](CC(=O)CCc1ccc(c(c1)OC)O)O NLDDIKRKFXEWBK-AWEZNQCLSA-N HMDB05783 10136 InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1 C10462 CPD-13494 cpd07349 MNXM55654 Grandidentatin Grandidentatin C21H28O9 424 ModelSEED 0 1 0 null 0 -241.53 2.45091 null null null OC[C@H]1O[C@@H](O[C@@H]2CCCC[C@@H]2O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O ZTMPDTJBTNGZJH-QMZLQNRASA-N 5534 InChI=1S/C21H28O9/c22-11-16-18(26)19(27)20(21(29-16)28-15-4-2-1-3-14(15)24)30-17(25)10-7-12-5-8-13(23)9-6-12/h5-10,14-16,18-24,26-27H,1-4,11H2/b10-7+/t14-,15+,16+,18+,19-,20+,21+/m0/s1 C10463 cpd07350 MNXM101376 12a-Hydroxyrotenone 12a-Hydroxyrotenone C23H22O7 410 ModelSEED 0 1 0 null 0 -133.58 5.70646 null null null COc1cc2c(cc1OC)OC[C@@H]1[C@@]2(O)C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C JFVKWCYZKMUTLH-AYPBNUJASA-N HMDB34145 68051;747 InChI=1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3/t16-,20-,23-/m1/s1 C10464 CPD-12167 cpd07351 MNXM57709 Iridin Iridin C24H26O13 522 ModelSEED 0 1 0 null 0 -341.01 3.86449 null null null OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3c(c2OC)O)c2cc(O)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O LNQCUTNLHUQZLR-OZJWLQQPSA-N 5963 InChI=1S/C24H26O13/c1-32-13-5-9(4-11(26)22(13)33-2)10-8-35-12-6-14(23(34-3)19(29)16(12)17(10)27)36-24-21(31)20(30)18(28)15(7-25)37-24/h4-6,8,15,18,20-21,24-26,28-31H,7H2,1-3H3/t15-,18-,20+,21-,24-/m1/s1 C10465 cpd07352 MNXM55998 Hellicoside Hellicoside C29H36O17 656 ModelSEED 0 1 0 null 0 -502.55 3.93674 null null null OC[C@H]1O[C@@H](OC[C@H](c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O IKASMYQBXBUEQS-AEAUTZEXSA-N 5646 InChI=1S/C29H36O17/c30-9-19-22(38)23(39)24(40)29(43-19)46-27-25(41)28(42-11-18(36)13-3-5-15(33)17(35)8-13)44-20(10-31)26(27)45-21(37)6-2-12-1-4-14(32)16(34)7-12/h1-8,18-20,22-36,38-41H,9-11H2/b6-2+/t18-,19-,20-,22-,23+,24-,25-,26-,27-,28-,29+/m1/s1 C10466 cpd07353 MNXM57723 Irilone Irilone C16H10O6 298 ModelSEED 0 1 0 null 0 -134.9 3.92888 null null null Oc1ccc(cc1)c1coc2c(c1=O)c(O)c1c(c2)OCO1 NUGRQNBDTZWXTP-UHFFFAOYSA-N HMDB33820 5970 InChI=1S/C16H10O6/c17-9-3-1-8(2-4-9)10-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(10)18/h1-6,17,19H,7H2 C10467 cpd07354 MNXM724846 Isochlorogenic acid b Isochlorogenic acid b C25H23O12 515 ModelSEED -1 1 0 null 0 -344.91 2.87385 null null null O=C(O[C@@H]1[C@H](O)C[C@@](C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(O)C(=O)[O-])/C=C/c1ccc(c(c1)O)O UFCLZKMFXSILNL-PSEXTPKNSA-M HMDB30705 5995 InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/p-1/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1 C10468 cpd07355 MNXM2532 Isoeugenol Isoeugenol C10H12O2 164 ModelSEED 0 1 0 null 0 -15.58 1.30494 null null null C/C=C/c1ccc(c(c1)OC)O BJIOGJUNALELMI-ONEGZZNKSA-N HMDB05802 18224;14466;6007;50545 InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+ C10469 ISOEUGENOL cpd07356 MNXM57936 Isoferulic acid Isoferulic acid C10H9O4 193 ModelSEED -1 1 0 null 0 -96.58 1.31801 null null null COc1ccc(cc1O)/C=C/C(=O)[O-] QURCVMIEKCOAJU-HWKANZROSA-M HMDB00955 27794;24888;6010 InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/p-1/b5-3+ C10470 cpd07357 MNXM57730 Irisolidone Irisolidone C17H14O6 314 ModelSEED 0 1 0 null 0 -118.22 2.5934 null null null COc1ccc(cc1)c1coc2c(c1=O)c(O)c(c(c2)O)OC VOOFPOMXNLNEOF-UHFFFAOYSA-M 5972 InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)11-8-23-13-7-12(18)17(22-2)16(20)14(13)15(11)19/h3-8,18,20H,1-2H3/p-1 C10471 cpd07358 MNXM58283 Isosafrole Isosafrole C10H10O2 162 ModelSEED 0 1 0 null 0 -17.61 2.34315 null null null C/C=C/c1ccc2c(c1)OCO2 VHVOLFRBFDOUSH-NSCUHMNNSA-N 6054 InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+ C10472 cpd07359 MNXM58548 Jionoside B1 Jionoside B1 C37H50O20 814 ModelSEED 0 1 0 null 0 -557.46 5.35703 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)OC)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)OC)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@H]1O)O)O FXFHFOSEURHWMO-AQHLZYGVSA-N 6090 InChI=1S/C37H50O20/c1-16-26(42)28(44)31(47)37(53-16)57-34-32(48)36(51-11-10-18-5-8-21(49-2)20(40)12-18)55-24(15-52-35-30(46)29(45)27(43)23(14-38)54-35)33(34)56-25(41)9-6-17-4-7-19(39)22(13-17)50-3/h4-9,12-13,16,23-24,26-40,42-48H,10-11,14-15H2,1-3H3/b9-6+/t16-,23+,24+,26-,27-,28+,29-,30+,31+,32+,33+,34+,35+,36+,37-/m0/s1 C10473 cpd07360 MNXM60516 Lusitanicoside Lusitanicoside C21H30O10 442 ModelSEED 0 1 0 null 0 -267.32 3.17341 null null null C=CCc1ccc(cc1)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O DAELTTGCCPRYTP-ZLQZEYEISA-N HMDB34120 6575 InChI=1S/C21H30O10/c1-3-4-11-5-7-12(8-6-11)30-21-19(27)17(25)15(23)13(31-21)9-28-20-18(26)16(24)14(22)10(2)29-20/h3,5-8,10,13-27H,1,4,9H2,2H3/t10-,13+,14-,15+,16+,17-,18+,19+,20+,21+/m0/s1 C10474 cpd07361 MNXM66223 4-Methoxycinnamaldehyde 4-Methoxycinnamaldehyde C10H10O2 162 ModelSEED 0 1 0 null 0 -4.4 1.17778 null null null COc1ccc(cc1)/C=C/C=O AXCXHFKZHDEKTP-NSCUHMNNSA-N HMDB32611 27952;10629;25827 InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3/b3-2+ C10475 cpd07362 MNXM66224 Ethyl p-methoxycinnamate Ethyl p-methoxycinnamate C12H14O3 206 ModelSEED 0 1 0 null 0 -51.33 1.25766 null null null CCOC(=O)/C=C/c1ccc(cc1)OC DHNGCHLFKUPGPX-RMKNXTFCSA-N HMDB30762 29015;10630;23251 InChI=1S/C12H14O3/c1-3-15-12(13)9-6-10-4-7-11(14-2)8-5-10/h4-9H,3H2,1-2H3/b9-6+ C10476 cpd07363 MNXM61748 Methyl caffeate Methyl caffeate C10H10O4 194 ModelSEED 0 1 0 null 0 -107.08 1.3357 null null null COC(=O)/C=C/c1ccc(c(c1)O)O OCNYGKNIVPVPPX-HWKANZROSA-N 6856 InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3/b5-3+ C10477 cpd07364 MNXM4623 Isomethyleugenol Isomethyleugenol C11H14O2 178 ModelSEED 0 1 0 null 0 -0.93 1.4986 null null null C/C=C/c1ccc(c(c1)OC)OC NNWHUJCUHAELCL-SNAWJCMRSA-N HMDB41553 14469;50550;6877 InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4+ C10478 ISOMETHYLEUGENOL cpd07365 MNXM62828 Myricoside Myricoside C34H44O19 756 ModelSEED 0 1 0 null 0 -549.43 4.7677 null null null OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)O)O KAKUSAKVVYFENV-SBLIKUSGSA-N 7055 InChI=1S/C34H44O19/c1-15-24(42)28(52-33-30(45)34(46,13-36)14-48-33)25(43)32(49-15)53-29-26(44)31(47-9-8-17-3-6-19(38)21(40)11-17)50-22(12-35)27(29)51-23(41)7-4-16-2-5-18(37)20(39)10-16/h2-7,10-11,15,22,24-33,35-40,42-46H,8-9,12-14H2,1H3/b7-4+/t15-,22+,24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+/m0/s1 C10479 cpd07366 MNXM106817 Myristicin Myristicin C11H12O3 192 ModelSEED 0 1 0 null 0 -38.28 2.36722 null null null C=CCc1cc(OC)c2c(c1)OCO2 BNWJOHGLIBDBOB-UHFFFAOYSA-N HMDB35873 68234;7057 InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3 C10480 cpd07367 MNXM65826 Orobanchoside Orobanchoside C29H36O16 640 ModelSEED 0 1 0 null 0 -466.32 3.89074 null null null OC[C@H]1O[C@H]2OC[C@@H](O[C@@H]2[C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O PZTVNHKDWVHORF-FMEUUFJCSA-N 7785 InChI=1S/C29H36O16/c1-12-22(37)23(38)24(39)28(42-12)45-27-25(40)26(44-21(36)7-3-13-2-5-15(31)17(33)8-13)20(10-30)43-29(27)41-11-19(35)14-4-6-16(32)18(34)9-14/h2-9,12,19-20,22-35,37-40H,10-11H2,1H3/b7-3+/t12-,19+,20+,22-,23+,24+,25-,26+,27+,28-,29+/m0/s1 C10481 cpd07368 MNXM723557 [6]-Paradol [6]-Paradol C17H26O3 278 ModelSEED 0 1 0 null 0 -51.8 1.34864 null null null CCCCCCCC(=O)CCc1ccc(c(c1)OC)O CZNLTCTYLMYLHL-UHFFFAOYSA-N HMDB30801 10137 InChI=1S/C17H26O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,19H,3-9,11H2,1-2H3 C10482 cpd07369 MNXM95555 Phaseolic acid Phaseolic acid C13H10O8 294 ModelSEED -2 1 0 null 0 -262.93 1.3611 null null null [O-]C(=O)C[C@@H](C(=O)[O-])OC(=O)/C=C/c1ccc(c(c1)O)O PMKQSEYPLQIEAY-YWNRKNDBSA-L HMDB31897 8043 InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/p-2/b4-2+/t10-/m0/s1 C10483 cpd07370 MNXM725317 Phenethyl caffeate Phenethyl caffeate C17H16O4 284 ModelSEED 0 1 0 null 0 -68.59 1.8968 null null null O=C(/C=C/c1ccc(c(c1)O)O)OCCc1ccccc1 SWUARLUWKZWEBQ-VQHVLOKHSA-N 8062;93478 InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+ C10484 cpd07371 MNXM77044 Plantamajoside Plantamajoside C29H36O16 640 ModelSEED 0 1 0 null 0 -464.51 3.89809 null null null OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O KFEFLPDKISUVNR-QJEHNBJNSA-N 8256 InChI=1S/C29H36O16/c30-11-19-22(37)23(38)24(39)29(42-19)45-27-25(40)28(41-8-7-14-2-5-16(33)18(35)10-14)43-20(12-31)26(27)44-21(36)6-3-13-1-4-15(32)17(34)9-13/h1-6,9-10,19-20,22-35,37-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23+,24-,25-,26-,27-,28-,29+/m1/s1 C10485 cpd07372 MNXM20407 Licoisoflavone A Licoisoflavone A C20H18O6 354 ModelSEED 0 1 0 null 0 -122.68 2.71442 null null null CC(=CCc1c(O)ccc(c1O)c1coc2c(c1=O)c(O)cc(c2)[O-])C KCUZCRLRQVRBBV-UHFFFAOYSA-M HMDB34125 28620;25034;6455 InChI=1S/C20H18O6/c1-10(2)3-4-13-15(22)6-5-12(19(13)24)14-9-26-17-8-11(21)7-16(23)18(17)20(14)25/h3,5-9,21-24H,4H2,1-2H3/p-1 C10486 CPD-6643 cpd07373 MNXM78019 Prenyl caffeate Prenyl caffeate C14H16O4 248 ModelSEED 0 1 0 null 0 -80.61 1.50847 null null null O=C(/C=C/c1ccc(c(c1)O)O)OCC=C(C)C TTYOHMFLCXENHR-GQCTYLIASA-N HMDB41140 8393 InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+ C10487 cpd07374 MNXM79780 Purpureaside C Purpureaside C C35H46O20 786 ModelSEED 0 1 0 null 0 -586.76 5.16119 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@H]1O)O)O FSBUXLDOLNLABB-HSCIEKESSA-N 8644 InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25-,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1 C10488 cpd07376 MNXM81371 Safrole Safrole C10H10O2 162 ModelSEED 0 1 0 null 0 -13.45 2.28742 null null null C=CCc1ccc2c(c1)OCO2 ZMQAAUBTXCXRIC-UHFFFAOYSA-N HMDB33591;HMDB02333 8994 InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2 C10490 cpd07377 MNXM60318 Lonchocarpenin Lonchocarpenin C27H27O6 447 ModelSEED -1 1 0 null 0 -72.5 3.75331 null null null COc1c2C=CC(Oc2c(c2c1c([O-])c(c1ccc(cc1)OC)c(=O)o2)CC=C(C)C)(C)C CCYKXDPVYWRNMH-UHFFFAOYSA-M 6521 InChI=1S/C27H28O6/c1-15(2)7-12-18-23-19(13-14-27(3,4)33-23)24(31-6)21-22(28)20(26(29)32-25(18)21)16-8-10-17(30-5)11-9-16/h7-11,13-14,28H,12H2,1-6H3/p-1 C10491 cpd07378 MNXM81446 Salvianolic acid A Salvianolic acid A C26H21O10 493 ModelSEED -1 1 0 null 0 -256.57 3.80199 null null null O=C(O[C@@H](C(=O)[O-])Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1/C=C/c1ccc(c(c1)O)O)O)O YMGFTDKNIWPMGF-UCPJVGPRSA-M 9017 InChI=1S/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12,23,27-31,33H,13H2,(H,34,35)/p-1/b6-1+,10-5+/t23-/m1/s1 C10492 cpd07379 MNXM81533 Sarisan Sarisan C11H12O3 192 ModelSEED 0 1 0 null 0 -38.28 2.36722 null null null C=CCc1cc2OCOc2cc1OC FYRHTIWFKXZWAD-UHFFFAOYSA-N 9031 InChI=1S/C11H12O3/c1-3-4-8-5-10-11(14-7-13-10)6-9(8)12-2/h3,5-6H,1,4,7H2,2H3 C10493 cpd07380 MNXM723558 [6]-Shogaol [6]-Shogaol C17H24O3 276 ModelSEED 0 1 0 null 0 -30.99 1.37653 null null null CCCCC/C=C/C(=O)CCc1ccc(c(c1)OC)O OQWKEEOHDMUXEO-BQYQJAHWSA-N HMDB31463 10138 InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3/b8-7+ C10494 CPD-13646 cpd07381 MNXM60376 Lotisoflavan Lotisoflavan C17H18O5 302 ModelSEED 0 1 0 null 0 -89.16 2.51163 null null null COc1cc(OC)c2c(c1)OC[CH](C2)c1ccc(cc1O)O ITRZCICEVGLQFO-UHFFFAOYSA-N 6543 InChI=1S/C17H18O5/c1-20-12-7-16(21-2)14-5-10(9-22-17(14)8-12)13-4-3-11(18)6-15(13)19/h3-4,6-8,10,18-19H,5,9H2,1-2H3 C10495 cpd07382 MNXM725440 Sphagnum acid Sphagnum acid C11H8O5 220 ModelSEED -2 1 0 null 0 -150.33 1.111 null null null [O-]C(=O)C/C(=C\C(=O)[O-])/c1ccc(cc1)O VOWYJJSQRYBVGK-VMPITWQZSA-L 9220 InChI=1S/C11H10O5/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-5,12H,6H2,(H,13,14)(H,15,16)/p-2/b8-5+ C10496 cpd07383 MNXM11565 Subaphyllin Subaphyllin C14H21N2O3 265 ModelSEED 1 1 0 null 0 -45.45 1.51833 null null null COc1cc(/C=C/C(=O)NCCCC[NH3+])ccc1O SFUVCMKSYKHYLD-FNORWQNLSA-O 9299 InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/p+1/b7-5+ C10497 cpd07384 MNXM19114 Luteone Luteone C20H18O6 354 ModelSEED 0 1 0 null 0 -122.68 2.71442 null null null CC(=CCc1c([O-])cc2c(c1O)c(=O)c(co2)c1ccc(cc1O)O)C MMPVAPMCVABQPS-UHFFFAOYSA-M HMDB36595 27917;25092;6585 InChI=1S/C20H18O6/c1-10(2)3-5-13-16(23)8-17-18(19(13)24)20(25)14(9-26-17)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3/p-1 C10498 CPD-6642 cpd07385 MNXM83162 Suspensaside Suspensaside C29H36O16 640 ModelSEED 0 1 0 null 0 -466.32 3.89074 null null null O=C(O[C@@H]1[C@@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)OC[CH](c1ccc(c(c1)O)O)O)/C=C/c1ccc(c(c1)O)O IAXBXCJUSPUULA-RHTWPPHESA-N InChI=1S/C29H36O16/c1-12-22(36)23(37)25(39)28(43-12)42-11-20-27(45-21(35)7-3-13-2-5-15(30)17(32)8-13)24(38)26(40)29(44-20)41-10-19(34)14-4-6-16(31)18(33)9-14/h2-9,12,19-20,22-34,36-40H,10-11H2,1H3/b7-3+/t12-,19?,20+,22-,23+,24+,25+,26+,27+,28+,29+/m0/s1 C10499 cpd07386 MNXM32222 1,3,4,5-Tetracaffeoylquinic acid 1,3,4,5-Tetracaffeoylquinic acid C43H35O18 839 ModelSEED -1 1 0 null 0 -468.77 5.40443 null null null O=C(O[C@@H]1[C@H](OC(=O)/C=C/c2ccc(c(c2)O)O)C[C@@](C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)[O-])/C=C/c1ccc(c(c1)O)O VTHDRBWIVRFQKI-ATQMDXCCSA-M 512 InChI=1S/C43H36O18/c44-27-9-1-23(17-31(27)48)5-13-37(52)58-35-21-43(42(56)57,61-40(55)16-8-26-4-12-30(47)34(51)20-26)22-36(59-38(53)14-6-24-2-10-28(45)32(49)18-24)41(35)60-39(54)15-7-25-3-11-29(46)33(50)19-25/h1-20,35-36,41,44-51H,21-22H2,(H,56,57)/p-1/b13-5+,14-6+,15-7+,16-8+/t35-,36-,41-,43+/m1/s1 C10500 cpd07387 MNXM88793 Verbascoside Verbascoside C29H36O15 624 ModelSEED 0 1 0 null 0 -428.28 3.85375 null null null OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O FBSKJMQYURKNSU-ZLSOWSIRSA-N HMDB34843 132853;9953 InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1 C10501 cpd07388 MNXM3386 (-)-Maackiain (-)-Maackiain C16H12O5 284 ModelSEED 0 1 0 null 0 -104.12 5.43794 null null null Oc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1cc1c(c2)OCO1 HUKSJTUUSUGIDC-UHFFFAOYSA-N HMDB36629 73029;99 InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2 C10502 CPD-3631 cpd07389 MNXM1678 (-)-Medicarpin (-)-Medicarpin C16H14O4 270 ModelSEED 0 1 0 null 0 -62.61 3.59861 null null null COc1ccc2c(c1)O[C@@H]1[C@H]2COc2c1ccc(c2)O NSRJSISNDPOJOP-BBRMVZONSA-N 100;16114;14576;18492;25177;27497 InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m0/s1 C10503 CPD-3402 cpd07390 MNXM61328 Melannin Melannin C16H12O5 284 ModelSEED 0 1 0 null 0 -100.96 2.36752 null null null COc1cc2oc(=O)cc(c2cc1O)c1ccc(cc1)O HUGUGFBIYQBLCS-UHFFFAOYSA-N HMDB41758 6728 InChI=1S/C16H12O5/c1-20-15-8-14-12(6-13(15)18)11(7-16(19)21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 C10504 cpd07391 MNXM101126 (R)-4-Methoxydalbergione (R)-4-Methoxydalbergione C16H14O3 254 ModelSEED 0 1 0 null 0 3.42 1.75783 null null null COC1=CC(=O)C(=CC1=O)[C@@H](c1ccccc1)C=C RGSUZUQISVAJJF-GFCCVEGCSA-N 66703 InChI=1S/C16H14O3/c1-3-12(11-7-5-4-6-8-11)13-9-15(18)16(19-2)10-14(13)17/h3-10,12H,1H2,2H3/t12-/m1/s1 C10505 cpd07392 MNXM62164 Millettone Millettone C22H18O6 378 ModelSEED 0 1 0 null 0 -117.24 6.9138 null null null O=C1c2ccc3c(c2O[C@H]2[C@@H]1c1cc4OCOc4cc1OC2)C=CC(O3)(C)C TXNSUHKZCOMFPN-MOPGFXCFSA-N 6937 InChI=1S/C22H18O6/c1-22(2)6-5-11-14(28-22)4-3-12-20(23)19-13-7-16-17(26-10-25-16)8-15(13)24-9-18(19)27-21(11)12/h3-8,18-19H,9-10H2,1-2H3/t18-,19+/m1/s1 C10506 cpd07393 MNXM62608 Mucronulatol Mucronulatol C17H18O5 302 ModelSEED 0 1 0 null 0 -89.16 2.51163 null null null COc1c(ccc(c1O)OC)[C@H]1COc2c(C1)ccc(c2)O NUNFZNIXYWTZMW-LLVKDONJSA-N 7014 InChI=1S/C17H18O5/c1-20-14-6-5-13(17(21-2)16(14)19)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3/t11-/m1/s1 C10507 cpd07394 MNXM30332 (-)-Nissolin (-)-Nissolin C16H14O5 286 ModelSEED 0 1 0 null 0 -102.09 3.6422 null null null COc1c(O)ccc2c1O[C@@H]1[C@H]2COc2c1ccc(c2)O FPRVFTCYJRERLF-FZMZJTMJSA-N 105 InChI=1S/C16H14O5/c1-19-16-12(18)5-4-9-11-7-20-13-6-8(17)2-3-10(13)14(11)21-15(9)16/h2-6,11,14,17-18H,7H2,1H3/t11-,14-/m0/s1 C10508 cpd07395 MNXM3076 Ononin Ononin C22H22O9 430 ModelSEED 0 1 0 null 0 -212.39 3.06789 null null null OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O MGJLSBDCWOSMHL-MIUGBVLSSA-N HMDB33987 7775 InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1 C10509 ONONIN cpd07396 MNXM588541 Orobol Orobol C15H10O6 286 ModelSEED 0 1 0 null 0 -147.52 2.49055 null null null [O-]c1cc(O)c2c(c1)occ(c2=O)c1ccc(c(c1)O)O IOYHCQBYQJQBSK-UHFFFAOYSA-M HMDB41658 69437;7786 InChI=1S/C15H10O6/c16-8-4-12(19)14-13(5-8)21-6-9(15(14)20)7-1-2-10(17)11(18)3-7/h1-6,16-19H/p-1 C10510 cpd07397 MNXM65872 Osajin Osajin C25H24O5 404 ModelSEED 0 1 0 null 0 -64.67 3.68956 null null null CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c(co2)c1ccc(cc1)O)C DCTLJGWMHPGCOS-UHFFFAOYSA-N 7797 InChI=1S/C25H24O5/c1-14(2)5-10-17-21(27)20-22(28)19(15-6-8-16(26)9-7-15)13-29-24(20)18-11-12-25(3,4)30-23(17)18/h5-9,11-13,26-27H,10H2,1-4H3 C10511 cpd07398 MNXM67463 Pachyrrhizone Pachyrrhizone C20H14O7 366 ModelSEED 0 1 0 null 0 -139.07 6.90299 null null null COc1c2O[C@@H]3COc4c([C@@H]3C(=O)c2cc2c1occ2)cc1c(c4)OCO1 RZZBXVGBWLOHHV-CVEARBPZSA-N 7886 InChI=1S/C20H14O7/c1-22-20-18-9(2-3-23-18)4-11-17(21)16-10-5-13-14(26-8-25-13)6-12(10)24-7-15(16)27-19(11)20/h2-6,15-16H,7-8H2,1H3/t15-,16+/m1/s1 C10512 cpd07399 MNXM67576 Paniculatin Paniculatin C27H29O15 593 ModelSEED -1 1 0 null 0 -448.86 4.52882 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c([O-])c2c([O-])c(coc2c(c1=[O+])[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(cc1)O ISNRVVKKHPECQN-BOLWDHOCSA-M 7910 InChI=1S/C27H30O15/c28-5-11-17(32)21(36)23(38)26(41-11)14-19(34)13-16(31)10(8-1-3-9(30)4-2-8)7-40-25(13)15(20(14)35)27-24(39)22(37)18(33)12(6-29)42-27/h1-4,7,11-12,17-18,21-24,26-30,32-39H,5-6H2/p-1/t11-,12-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1 C10513 cpd07400 MNXM13454 Phaseolin Phaseolin C20H18O4 322 ModelSEED 0 1 0 null 0 -58.73 4.94326 null null null Oc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1ccc1c2C=CC(O1)(C)C LWTDZKXXJRRKDG-KXBFYZLASA-N InChI=1S/C20H18O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1 C10514 CPD-4884 cpd07401 MNXM30336 (-)-Phaseollinisoflavan (-)-Phaseollinisoflavan C20H20O4 324 ModelSEED 0 1 0 null 0 -60.45 3.41064 null null null Oc1ccc2c(c1)OC[C@H](C2)c1ccc2c(c1O)C=CC(O2)(C)C UUJBHSNXZMGYBT-ZDUSSCGKSA-N 109 InChI=1S/C20H20O4/c1-20(2)8-7-16-17(24-20)6-5-15(19(16)22)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1 C10515 cpd07402 MNXM97174 Pisatin Pisatin C17H14O6 314 ModelSEED 0 1 0 null 0 -137.46 6.09179 null null null COc1ccc2c(c1)OC[C@]1([C@@H]2Oc2c1cc1c(c2)OCO1)O LZMRDTLRSDRUSU-SJORKVTESA-N HMDB33732 67347;8250 InChI=1S/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3/t16-,17+/m1/s1 C10516 CPD-3944 cpd07403 MNXM163152 2-(beta-D-Glucosyl)-sn-glycerol 3-phosphate 2-(beta-D-Glucosyl)-sn-glycerol 3-phosphate C9H18O11P 333 ModelSEED -1 1 0 null 0 -487.16 1.63139 null null null OC[C@@H](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)COP(=O)([O-])[O-] PLJAVYDLNJODGD-VMQOHUEUSA-L 16720;11468;11469;19416;980;57874 InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6-,7+,8-,9-/m1/s1 glcglycp 2-BETA-D-GLUCOSYL-SN-GLYCEROL-3-PHOSPH cpd07404 MNXM77009 Piscerythramine Piscerythramine C26H29NO6 451 ModelSEED 0 1 0 null 0 -79.13 3.3088 null null null COc1c(N)c(O)c(c(c1CC=C(C)C)c1coc2c(c1=O)c(O)cc(c2)[O-])CC=C(C)C FZVQFYVMVHEMPU-UHFFFAOYSA-M 8251 InChI=1S/C26H29NO6/c1-13(2)6-8-16-21(17(9-7-14(3)4)26(32-5)23(27)25(16)31)18-12-33-20-11-15(28)10-19(29)22(20)24(18)30/h6-7,10-12,28-29,31H,8-9,27H2,1-5H3/p-1 C10518 cpd07405 MNXM77805 Pomiferin Pomiferin C25H24O6 420 ModelSEED 0 1 0 null 0 -104.15 3.79905 null null null CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c(co2)c1ccc(c(c1)O)O)C GHCZYXUOYFOXIP-UHFFFAOYSA-M 8329 InChI=1S/C25H24O6/c1-13(2)5-7-15-21(28)20-22(29)17(14-6-8-18(26)19(27)11-14)12-30-24(20)16-9-10-25(3,4)31-23(15)16/h5-6,8-12,26-28H,7H2,1-4H3/p-1 C10519 cpd07406 MNXM3703 Pratensein Pratensein C16H12O6 300 ModelSEED 0 1 0 null 0 -132.87 2.50401 null null null COc1ccc(cc1O)c1coc2c(c1=O)c(O)cc(c2)[O-] FPIOBTBNRZPWJW-UHFFFAOYSA-M HMDB30617 61323;8359 InChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3/p-1 C10520 CPD-3622 cpd07407 MNXM9059 Prunetin Prunetin C16H12O5 284 ModelSEED 0 1 0 null 0 -93.39 2.35176 null null null COc1cc(O)c2c(c1)occ(c2=O)c1ccc(cc1)O KQMVAGISDHMXJJ-UHFFFAOYSA-M HMDB34127 8600 InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3/p-1 C10521 CPD-3521 cpd07408 MNXM3346 Pseudobaptigenin Pseudobaptigenin C16H10O5 282 ModelSEED 0 1 0 null 0 -95.42 3.8885 null null null [O-]c1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCO2 KNJNBKINYHZUGC-UHFFFAOYSA-M HMDB36616 78327;8602 InChI=1S/C16H10O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,17H,8H2/p-1 C10522 CPD-3628 cpd07409 MNXM79638 Psoralidin Psoralidin C20H16O5 336 ModelSEED 0 1 0 null 0 -65.3 3.52059 null null null CC(=CCc1cc2c(cc1[O-])oc(=O)c1c2oc2c1ccc(c2)O)C YABIJLLNNFURIJ-UHFFFAOYSA-M HMDB34050 8616 InChI=1S/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-16(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3/p-1 C10523 cpd07410 MNXM79688 Puerarin Puerarin C21H20O9 416 ModelSEED 0 1 0 null 0 -243.32 3.07821 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c([O-])ccc2c1occ(c2=O)c1ccc(cc1)O HKEAFJYKMMKDOR-VPRICQMDSA-M 8633 InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/p-1/t14-,17-,18+,19-,21+/m1/s1 C10524 cpd07411 MNXM81124 Rotenonone Rotenonone C23H18O7 406 ModelSEED 0 1 0 null 0 -102.89 4.7896 null null null COc1cc2c(cc1OC)oc(=O)c1c2c(=O)c2c(o1)c1C[C@@H](Oc1cc2)C(=C)C CWZIPBGXMLRVIC-OAHLLOKOSA-N 8898 InChI=1S/C23H18O7/c1-10(2)15-8-13-14(28-15)6-5-11-20(24)19-12-7-17(26-3)18(27-4)9-16(12)29-23(25)22(19)30-21(11)13/h5-7,9,15H,1,8H2,2-4H3/t15-/m1/s1 C10525 cpd07412 MNXM13456 (-)-Sativan (-)-Sativan C17H18O4 286 ModelSEED 0 1 0 null 0 -49.68 2.36659 null null null COc1cc(OC)ccc1[C@@H]1COc2c(C1)ccc(c2)O TUXCLJQCYVCGDW-LBPRGKRZSA-N 115 InChI=1S/C17H18O4/c1-19-14-5-6-15(17(9-14)20-2)12-7-11-3-4-13(18)8-16(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3/t12-/m0/s1 C10526 CPD-9367 cpd07413 MNXM81574 Sayanedine Sayanedine C17H14O5 298 ModelSEED 0 1 0 null 0 -78.74 2.4532 null null null COc1ccc2c(c1)occ(c2=O)c1ccc(c(c1)OC)O JSDXTLJPMLRQOB-UHFFFAOYSA-N HMDB30718 9045 InChI=1S/C17H14O5/c1-20-11-4-5-12-15(8-11)22-9-13(17(12)19)10-3-6-14(18)16(7-10)21-2/h3-9,18H,1-2H3 C10527 cpd07415 MNXM82395 Sojagol Sojagol C20H16O5 336 ModelSEED 0 1 0 null 0 -77.35 4.64456 null null null Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc1c2CCC(O1)(C)C GSAVLDZAGYKJSO-UHFFFAOYSA-M HMDB34027 9183 InChI=1S/C20H16O5/c1-20(2)8-7-12-14(25-20)6-5-13-16-18(24-17(12)13)11-4-3-10(21)9-15(11)23-19(16)22/h3-6,9,21H,7-8H2,1-2H3/p-1 C10529 cpd07416 MNXM82462 Sophoraisoflavanone A Sophoraisoflavanone A C21H22O6 370 ModelSEED 0 1 0 null 0 -113.8 2.65051 null null null COc1c(ccc(c1CC=C(C)C)O)[CH]1COc2c(C1=O)c(O)cc(c2)O GBQGFJSECZVLKZ-UHFFFAOYSA-M 27494;26722;9197 InChI=1S/C21H24O6/c1-11(2)4-5-14-16(23)7-6-13(21(14)26-3)15-10-27-18-9-12(22)8-17(24)19(18)20(15)25/h4,6-9,15,18-19,22-24H,5,10H2,1-3H3/p-1 C10530 cpd07417 MNXM30354 (-)-Sparticarpin (-)-Sparticarpin C17H16O5 300 ModelSEED 0 1 0 null 0 -87.44 3.70851 null null null COc1cc2c(cc1OC)OC[C@@H]1[C@H]2Oc2c1ccc(c2)O QXSOYBBYHNOUSH-SJCJKPOMSA-N 118 InChI=1S/C17H16O5/c1-19-15-6-11-13(7-16(15)20-2)21-8-12-10-4-3-9(18)5-14(10)22-17(11)12/h3-7,12,17-18H,8H2,1-2H3/t12-,17-/m0/s1 C10531 cpd07418 MNXM83137 Sumatrol Sumatrol C23H22O7 410 ModelSEED 0 1 0 null 0 -125.07 5.05489 null null null COc1cc2OC[C@@H]3[C@H](c2cc1OC)C(=O)c1c(O3)c2C[C@@H](Oc2cc1O)C(=C)C ZPEHYKMRUBEPSQ-XMCHAPAWSA-N 9358 InChI=1S/C23H22O7/c1-10(2)14-6-12-16(29-14)7-13(24)21-22(25)20-11-5-17(26-3)18(27-4)8-15(11)28-9-19(20)30-23(12)21/h5,7-8,14,19-20,24H,1,6,9H2,2-4H3/t14-,19-,20+/m1/s1 C10532 CPD-12172 cpd07419 MNXM83469 Tectoridin Tectoridin C22H22O11 462 ModelSEED 0 1 0 null 0 -291.35 3.28832 null null null OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3c(c2OC)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O CNOURESJATUGPN-UDEBZQQRSA-N 9428 InChI=1S/C22H22O11/c1-30-21-13(32-22-20(29)19(28)17(26)14(7-23)33-22)6-12-15(18(21)27)16(25)11(8-31-12)9-2-4-10(24)5-3-9/h2-6,8,14,17,19-20,22-24,26-29H,7H2,1H3/t14-,17-,19+,20-,22-/m1/s1 C10533 cpd07420 MNXM83471 Tectorigenin Tectorigenin C16H12O6 300 ModelSEED 0 1 0 null 0 -132.87 2.50401 null null null COc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(cc1)O OBBCRPUNCUPUOS-UHFFFAOYSA-M HMDB42024 9429 InChI=1S/C16H12O6/c1-21-16-11(18)6-12-13(15(16)20)14(19)10(7-22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3/p-1 C10534 cpd07421 MNXM22006 Tephrosin Tephrosin C23H22O7 410 ModelSEED 0 1 0 null 0 -148.55 5.73236 null null null COc1cc2c(cc1OC)OC[C@@H]1[C@@]2(O)C(=O)c2c(O1)c1C=CC(Oc1cc2)(C)C AQBZCCQCDWNNJQ-AUSIDOKSSA-N 9442;68052 InChI=1S/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3/t19-,23-/m1/s1 C10535 CPD-12165 cpd07422 MNXM22035 Texasin Texasin C16H11O5 283 ModelSEED -1 1 0 null 0 -84.69 2.52101 null null null COc1ccc(cc1)c1coc2c(c1=O)cc(c(c2)[O-])O GCWOYVFHJDNKIN-UHFFFAOYSA-M 9507 InChI=1S/C16H12O5/c1-20-10-4-2-9(3-5-10)12-8-21-15-7-14(18)13(17)6-11(15)16(12)19/h2-8,17-18H,1H3/p-1 C10536 cpd07423 MNXM87498 Toxicarol Toxicarol C23H22O7 410 ModelSEED 0 1 0 null 0 -140.04 5.08411 null null null COc1cc2OC[C@@H]3[C@H](c2cc1OC)C(=O)c1c(O3)c2C=CC(Oc2cc1O)(C)C JLTNCZQNGBLBGO-MOPGFXCFSA-N 9643 InChI=1S/C23H22O7/c1-23(2)6-5-11-15(30-23)8-13(24)20-21(25)19-12-7-16(26-3)17(27-4)9-14(12)28-10-18(19)29-22(11)20/h5-9,18-19,24H,10H2,1-4H3/t18-,19+/m1/s1 C10537 cpd07424 MNXM2882 Trifolirhizin Trifolirhizin C22H22O10 446 ModelSEED 0 1 0 null 0 -262.6 6.20261 null null null OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@@H]2[C@H]3Oc3c2cc2c(c3)OCO2)[C@@H]([C@H]([C@@H]1O)O)O VGSYCWGXBYZLLE-QEEQPWONSA-N HMDB36630 9714 InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17+,18+,19-,20+,21-,22+/m0/s1 C10538 CPD-4222 cpd07425 MNXM30375 (-)-Variabilin (-)-Variabilin C17H16O5 300 ModelSEED 0 1 0 null 0 -95.95 4.56567 null null null COc1ccc2c(c1)OC[C@]1([C@@H]2Oc2c1ccc(c2)OC)O VVPGAJNPGZZNBM-SJORKVTESA-N 123 InChI=1S/C17H16O5/c1-19-10-3-5-12-14(7-10)21-9-17(18)13-6-4-11(20-2)8-15(13)22-16(12)17/h3-8,16,18H,9H2,1-2H3/t16-,17+/m1/s1 C10539 cpd07426 MNXM723091 Vestitol Vestitol C16H16O4 272 ModelSEED 0 1 0 null 0 -64.33 2.26127 null null null COc1ccc(c(c1)O)[C@H]1COc2c(C1)ccc(c2)O XRVFNNUXNVWYTI-UHFFFAOYSA-N 69088;80392;9971 InChI=1S/C16H16O4/c1-19-13-4-5-14(15(18)8-13)11-6-10-2-3-12(17)7-16(10)20-9-11/h2-5,7-8,11,17-18H,6,9H2,1H3 C10540;C16225 CPD-17501;CPD-9366 cpd07427 MNXM89068 Wedelolactone Wedelolactone C16H10O7 314 ModelSEED 0 1 0 null 0 -154.45 3.58992 null null null COc1cc([O-])c2c(c1)oc(=O)c1c2oc2c1cc(c(c2)O)O XQDCKJKKMFWXGB-UHFFFAOYSA-M 10037 InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3/p-1 C10541 cpd07428 MNXM22454 Wighteone Wighteone C20H18O5 338 ModelSEED 0 1 0 null 0 -83.2 2.52205 null null null CC(=CCc1c([O-])cc2c(c1O)c(=O)c(co2)c1ccc(cc1)O)C KIMDVVKVNNSHGZ-UHFFFAOYSA-M 10038;69747 InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17-18(19(14)23)20(24)15(10-25-17)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3/p-1 C10542 CPD-6644 cpd07429 MNXM30362 Acanthoside D Acanthoside D C34H46O18 742 ModelSEED 0 1 0 null 0 -484 6.01913 null null null OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)[C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(c(c2)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O FFDULTAFAQRACT-NYYYOYJKSA-N 2375 InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30+,33+,34+/m1/s1 C10543 cpd07430 MNXM32686 1-Acetoxypinoresinol 1-Acetoxypinoresinol C22H24O8 416 ModelSEED 0 1 0 null 0 -202.82 4.32897 null null null COc1cc(ccc1O)[C@H]1OC[C@]2([C@@H]1CO[C@@H]2c1ccc(c(c1)OC)O)OC(=O)C NATDFORNCKZPCI-FPHUIIFBSA-N 582 InChI=1S/C22H24O8/c1-12(23)30-22-11-29-20(13-4-6-16(24)18(8-13)26-2)15(22)10-28-21(22)14-5-7-17(25)19(9-14)27-3/h4-9,15,20-21,24-25H,10-11H2,1-3H3/t15-,20-,21-,22-/m1/s1 C10544 cpd07431 MNXM42530 (-)-Arctigenin (-)-Arctigenin C21H24O6 372 ModelSEED 0 1 0 null 0 -105.67 2.60223 null null null COc1cc(ccc1OC)C[C@H]1COC(=O)[C@@H]1Cc1ccc(c(c1)OC)O NQWVSMVXKMHKTF-JKSUJKDBSA-N HMDB30087 79 InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1 C10545 CPD-17600 cpd07432 MNXM43044 Austrobailignan 1 Austrobailignan 1 C21H18O7 382 ModelSEED 0 1 0 null 0 -147.25 5.58965 null null null COc1cc(cc2c1OCO2)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2 GROYKMASYUMFER-RQUSPXKASA-N 2932 InChI=1S/C21H18O7/c1-23-16-4-11(5-17-20(16)28-9-27-17)18-13-6-15-14(25-8-26-15)3-10(13)2-12-7-24-21(22)19(12)18/h3-6,12,18-19H,2,7-9H2,1H3/t12-,18+,19-/m0/s1 C10546 cpd07433 MNXM44933 Burseran Burseran C22H26O6 386 ModelSEED 0 1 0 null 0 -94.95 3.75782 null null null COc1cc(C[C@@H]2COC[C@H]2Cc2ccc3c(c2)OCO3)cc(c1OC)OC VJMJISPSGHVBBU-IAGOWNOFSA-N 3222 InChI=1S/C22H26O6/c1-23-20-9-15(10-21(24-2)22(20)25-3)7-17-12-26-11-16(17)6-14-4-5-18-19(8-14)28-13-27-18/h4-5,8-10,16-17H,6-7,11-13H2,1-3H3/t16-,17-/m1/s1 C10547 cpd07434 MNXM47200 Cleistanthin A Cleistanthin A C28H28O11 540 ModelSEED 0 1 0 null 0 -239.119 5.09396 null null null CO[C@H]1[C@H](OC)CO[CH]([C@@H]1O)Oc1c2COC(=O)c2c(c2c1cc(OC)c(c2)OC)c1ccc2c(c1)OCO2 FCOQWUOWHWHTJP-DZXBDMBVSA-N 3737 InChI=1S/C28H28O11/c1-31-18-8-14-15(9-19(18)32-2)25(39-28-24(29)26(34-4)21(33-3)11-36-28)16-10-35-27(30)23(16)22(14)13-5-6-17-20(7-13)38-12-37-17/h5-9,21,24,26,28-29H,10-12H2,1-4H3/t21-,24-,26+,28+/m1/s1 C10548 cpd07435 MNXM47861 Cubebin Cubebin C20H20O6 356 ModelSEED 0 1 0 null 0 -126.64 5.32623 null null null O[C@H]1OC[C@@H]([C@H]1Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 DIYWRNLYKJKHAM-MDOVXXIYSA-N HMDB30682 65684 InChI=1S/C20H20O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15,20-21H,5-6,9-11H2/t14-,15+,20-/m0/s1 C10549 cpd07436 MNXM48916 Dehydrodieugenol Dehydrodieugenol C20H22O4 326 ModelSEED 0 1 0 null 0 -18.8 2.83267 null null null C=CCc1cc(OC)c(c(c1)c1cc(CC=C)cc(c1O)OC)O KETPSFSOGFKJJY-UHFFFAOYSA-N 4361 InChI=1S/C20H22O4/c1-5-7-13-9-15(19(21)17(11-13)23-3)16-10-14(8-6-2)12-18(24-4)20(16)22/h5-6,9-12,21-22H,1-2,7-8H2,3-4H3 C10550 cpd07437 MNXM62530 5'-Demethoxydeoxypodophyllotoxin 5'-Demethoxydeoxypodophyllotoxin C21H20O6 368 ModelSEED 0 1 0 null 0 -105.74 3.85892 null null null COc1cc(ccc1OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2 MKWAWTRNIPHOLB-SVIJTADQSA-N 1959 InChI=1S/C21H20O6/c1-23-15-4-3-11(6-16(15)24-2)19-14-8-18-17(26-10-27-18)7-12(14)5-13-9-25-21(22)20(13)19/h3-4,6-8,13,19-20H,5,9-10H2,1-2H3/t13-,19+,20-/m0/s1 C10551 cpd07438 MNXM37012 4'-Demethyldeoxypodophyllotoxin 4'-Demethyldeoxypodophyllotoxin C21H20O7 384 ModelSEED 0 1 0 null 0 -145.22 3.92574 null null null COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2 RFDMNXDDRXVJTM-RQUSPXKASA-N 1729 InChI=1S/C21H20O7/c1-24-16-5-11(6-17(25-2)20(16)22)18-13-7-15-14(27-9-28-15)4-10(13)3-12-8-26-21(23)19(12)18/h4-7,12,18-19,22H,3,8-9H2,1-2H3/t12-,18+,19-/m0/s1 C10552 CPD-18756 cpd07439 MNXM37013 4'-Demethylpodophyllotoxin 4'-Demethylpodophyllotoxin C21H20O8 400 ModelSEED 0 1 0 null 0 -185.06 3.91076 null null null COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O YVCVYCSAAZQOJI-BTINSWFASA-N 1730 InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19-/m0/s1 C10553 cpd07440 MNXM49058 Denudatin B Denudatin B C21H24O5 356 ModelSEED 0 1 0 null 0 -45.96 3.83147 null null null C=CCC1=C[C@]2(OC)C(=CC1=O)O[C@@H]([C@H]2C)c1ccc(c(c1)OC)OC VDYACOATPFOZIO-HBUDHLSFSA-N 4401 InChI=1S/C21H24O5/c1-6-7-15-12-21(25-5)13(2)20(26-19(21)11-16(15)22)14-8-9-17(23-3)18(10-14)24-4/h6,8-13,20H,1,7H2,2-5H3/t13-,20+,21-/m1/s1 C10554 cpd07441 MNXM725415 Deoxygomisin A Deoxygomisin A C23H28O6 400 ModelSEED 0 1 0 null 0 -90.4 4.68973 null null null COc1cc2C[C@@H](C)[C@@H](C)Cc3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1 RTZKSTLPRTWFEV-OLZOCXBDSA-N 132471;4410 InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13+/m1/s1 C10555 cpd07442 MNXM11338 Deoxypodophyllotoxin Deoxypodophyllotoxin C22H22O7 398 ModelSEED 0 1 0 null 0 -130.57 4.03575 null null null COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2 ZGLXUQQMLLIKAN-SVIJTADQSA-N 4429 InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19+,20-/m0/s1 C10556 CPD-8958 cpd07443 MNXM50741 Dihydroanhydropodorhizol Dihydroanhydropodorhizol C22H24O7 400 ModelSEED 0 1 0 null 0 -132.53 3.21986 null null null COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(c1OC)OC GMLDZDDTZKXJLU-JKSUJKDBSA-N 4553 InChI=1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16+/m0/s1 C10557 CPD-17595 cpd07444 MNXM50757 Dihydrocubebin Dihydrocubebin C20H22O6 358 ModelSEED 0 1 0 null 0 -135.84 4.53378 null null null OC[C@@H]([C@@H](Cc1ccc2c(c1)OCO2)CO)Cc1ccc2c(c1)OCO2 JKCVMTYNARDGET-HOTGVXAUSA-N HMDB30709 543841;4561;568541;582189 InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2/t15-,16-/m0/s1 C10558 cpd07445 MNXM17318 Diphyllin Diphyllin C21H16O7 380 ModelSEED 0 1 0 null 0 -148.159 4.14614 null null null COc1cc2c(c3ccc4c(c3)OCO4)c3C(=O)OCc3c(c2cc1OC)O VMEJANRODATDOF-UHFFFAOYSA-N 4645 InChI=1S/C21H16O7/c1-24-15-6-11-12(7-16(15)25-2)20(22)13-8-26-21(23)19(13)18(11)10-3-4-14-17(5-10)28-9-27-14/h3-7,22H,8-9H2,1-2H3 C10559 CPD-13456 cpd07446 MNXM52926 Eucommin A Eucommin A C27H34O12 550 ModelSEED 0 1 0 null 0 -300.69 4.55626 null null null OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O GLGVEKKQPFRBAS-UOVCOODASA-N 4914 InChI=1S/C27H34O12/c1-33-17-6-12(4-5-16(17)29)24-14-10-37-25(15(14)11-36-24)13-7-18(34-2)26(19(8-13)35-3)39-27-23(32)22(31)21(30)20(9-28)38-27/h4-8,14-15,20-25,27-32H,9-11H2,1-3H3/t14-,15-,20+,21+,22-,23+,24+,25+,27-/m0/s1 C10560 cpd07447 MNXM30106 (+)-Eudesmin (+)-Eudesmin C22H26O6 386 ModelSEED 0 1 0 null 0 -88.08 3.63576 null null null COc1cc(ccc1OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)OC)OC PEUUVVGQIVMSAW-RZTYQLBFSA-N 23 InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21+,22+/m0/s1 C10561 cpd07448 MNXM52930 Eudesobovatol A Eudesobovatol A C33H44O4 504 ModelSEED 0 1 0 null 0 6.78 4.25707 null null null C=CCc1cc(Oc2ccc(cc2)CC=C)c(c(c1)O[C@]1(C)CCC[C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C)O JKKWXFYURXPBFN-CLRSYFRZSA-N 4915 InChI=1S/C33H44O4/c1-7-10-23-12-14-26(15-13-23)36-27-20-24(11-8-2)21-28(30(27)34)37-33(6)18-9-17-32(5)19-16-25(22-29(32)33)31(3,4)35/h7-8,12-15,20-21,25,29,34-35H,1-2,9-11,16-19,22H2,3-6H3/t25-,29-,32-,33-/m1/s1 C10562 cpd07449 MNXM53102 Fargesone A Fargesone A C21H24O6 372 ModelSEED 0 1 0 null 0 -105.66 4.54318 null null null C=CC[C@@H]1C(=O)C=C([C@@]2([C@H]1O[C@@H]([C@H]2C)c1ccc2c(c1)OCO2)OC)OC COELSLLVNMRXHB-KYIFXELVSA-N 4976 InChI=1S/C21H24O6/c1-5-6-14-15(22)10-18(23-3)21(24-4)12(2)19(27-20(14)21)13-7-8-16-17(9-13)26-11-25-16/h5,7-10,12,14,19-20H,1,6,11H2,2-4H3/t12-,14-,19+,20+,21+/m1/s1 C10563 cpd07450 MNXM65128 O-Acetylcypholophine O-Acetylcypholophine C20H29N2O4 361 ModelSEED 1 1 0 null 0 -47.24 2.24359 null null null COc1cc(CCc2[nH+]c([nH]c2C)CCCCOC(=O)C)ccc1OC KKAYZKDSAIGIJC-UHFFFAOYSA-O 7670 InChI=1S/C20H28N2O4/c1-14-17(22-20(21-14)7-5-6-12-26-15(2)23)10-8-16-9-11-18(24-3)19(13-16)25-4/h9,11,13H,5-8,10,12H2,1-4H3,(H,21,22)/p+1 C10564 cpd07451 MNXM40206 Acutumidine Acutumidine C18H22ClNO6 383 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC1=CC(=O)[C@@]2([C@@H]1O)[C@@H](Cl)C[C@@]13[C@@]2(CC[NH2+]1)CC(=O)C(=C3OC)OC SBALNGLYQFMKPR-NQTWQHAWSA-O 2452 InChI=1S/C18H22ClNO6/c1-24-10-6-12(22)18(14(10)23)11(19)8-17-15(26-3)13(25-2)9(21)7-16(17,18)4-5-20-17/h6,11,14,20,23H,4-5,7-8H2,1-3H3/p+1/t11-,14+,16+,17+,18+/m0/s1 C10565 cpd07452 MNXM40553 Alchorneine Alchorneine C12H20N3O 222 ModelSEED 1 1 0 null 0 72.45 2.16859 null null null CO[N+]1=C2NC(C)(C)C=CN2C[C@H]1C(=C)C RCNXAKUMTKVCLL-JTQLQIEISA-O 2551 InChI=1S/C12H19N3O/c1-9(2)10-8-14-7-6-12(3,4)13-11(14)15(10)16-5/h6-7,10H,1,8H2,2-5H3/p+1/t10-/m0/s1 C10566 cpd07453 MNXM40554 Alchornine Alchornine C11H18N3O 208 ModelSEED 1 1 0 null 0 39.54 2.06891 null null null CC(=C)[CH]1NC2=NC(CC(=O)N2C1)(C)C OWOGBGTWYNGTCR-UHFFFAOYSA-N 2552 InChI=1S/C11H17N3O/c1-7(2)8-6-14-9(15)5-11(3,4)13-10(14)12-8/h8H,1,5-6H2,2-4H3,(H,12,13) C10567 cpd07454 MNXM42037 Anantine Anantine C15H15N3O 253 ModelSEED 0 1 0 null 0 89.22 2.71654 null null null Cn1cnc(c1)[C@@H]1CNC(=O)/C/1=C/c1ccccc1 UKNFHVAQMUDAFF-WHGQRRHOSA-N 2701 InChI=1S/C15H15N3O/c1-18-9-14(17-10-18)13-8-16-15(19)12(13)7-11-5-3-2-4-6-11/h2-7,9-10,13H,8H2,1H3,(H,16,19)/b12-7+/t13-/m0/s1 C10568 cpd07455 MNXM42057 Androcymbine Androcymbine C21H25NO5 371 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC1=C[C@]23CC[NH+]([C@H](C2=CC1=O)CCc1c3c(OC)c(c(c1)OC)O)C ABMMKLCVJJTPJD-LHSJRXKWSA-O 2708 InChI=1S/C21H25NO5/c1-22-8-7-21-11-17(26-3)15(23)10-13(21)14(22)6-5-12-9-16(25-2)19(24)20(27-4)18(12)21/h9-11,14,24H,5-8H2,1-4H3/p+1/t14-,21+/m0/s1 C10569 cpd07456 MNXM42173 Annuloline Annuloline C20H19NO4 337 ModelSEED 0 1 0 null 0 1.68 2.79857 null null null COc1ccc(cc1)c1cnc(o1)/C=C/c1ccc(c(c1)OC)OC VGJRJYYLGKAWDE-VZUCSPMQSA-N 2745 InChI=1S/C20H19NO4/c1-22-16-8-6-15(7-9-16)19-13-21-20(25-19)11-5-14-4-10-17(23-2)18(12-14)24-3/h4-13H,1-3H3/b11-5+ C10570 cpd07457 MNXM42830 Aspergillic acid Aspergillic acid C12H20N2O2 224 ModelSEED 0 1 0 null 0 -31.99 1.48102 null null null CC[CH](c1cnc(c(=O)n1[O-])CC(C)C)C RSRCSSXRDVGSNA-UHFFFAOYSA-N 2879 InChI=1S/C12H19N2O2/c1-5-9(4)11-7-13-10(6-8(2)3)12(15)14(11)16/h7-9H,5-6H2,1-4H3/q-1 C10571 cpd07458 MNXM43292 Balsoxine Balsoxine C17H15NO3 281 ModelSEED 0 1 0 null 0 11.02 2.33176 null null null COc1cc(ccc1OC)c1cnc(o1)c1ccccc1 VABIMQUXFWWAPI-UHFFFAOYSA-N 2989 InChI=1S/C17H15NO3/c1-19-14-9-8-13(10-15(14)20-2)16-11-18-17(21-16)12-6-4-3-5-7-12/h3-11H,1-2H3 C10572 cpd07459 MNXM496949 Calycanthine Calycanthine C22H26N4 346 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH+]1CC[C@]23[C@]4([C@@H]1Nc1c3cccc1)CCN([C@H]2Nc1c4cccc1)C XSYCDVWYEVUDKQ-GXRSIYKFSA-O 3333 InChI=1S/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3/p+1/t19-,20-,21-,22-/m1/s1 C10573 cpd07460 MNXM54077 Futoquinol Futoquinol C21H22O5 354 ModelSEED 0 1 0 null 0 -32.83 2.80556 null null null C=CCC1=CC(OC)(C(=CC1=O)OC)/C(=C/c1ccc2c(c1)OCO2)/C AOZTYYBGNNXAOI-NTEUORMPSA-N 5203 InChI=1S/C21H22O5/c1-5-6-16-12-21(24-4,20(23-3)11-17(16)22)14(2)9-15-7-8-18-19(10-15)26-13-25-18/h5,7-12H,1,6,13H2,2-4H3/b14-9+ C10574 cpd07461 MNXM45370 Candicine Candicine C11H18NO 180 ModelSEED 1 1 0 null 0 45.81 2.14314 null null null Oc1ccc(cc1)CC[N+](C)(C)C PTOJXIKSKSASRB-UHFFFAOYSA-O 3350 InChI=1S/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1 C10575 cpd07462 MNXM45391 Cannabisativine Cannabisativine C21H40N3O3 382 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCCCC[C@H]([C@H]([C@@H]1C=CC[C@@H]2[NH+]1CCC[NH2+]CCCCNC(=O)C2)O)O KZZKPJBKEJKNAK-HUUJSLGLSA-P 3361 InChI=1S/C21H39N3O3/c1-2-3-4-11-19(25)21(27)18-10-7-9-17-16-20(26)23-14-6-5-12-22-13-8-15-24(17)18/h7,10,17-19,21-22,25,27H,2-6,8-9,11-16H2,1H3,(H,23,26)/p+2/t17-,18-,19+,21-/m0/s1 C10576 cpd07463 MNXM45760 Casimiroedine Casimiroedine C21H27N3O6 417 ModelSEED 0 1 0 null 0 -91.72 2.47691 null null null OC[C@H]1O[C@@H](n2cnc(c2)CCN(C(=O)/C=C/c2ccccc2)C)[C@@H]([C@H]([C@@H]1O)O)O CSFQQZOIHVWGMN-BBAXEOEJSA-N HMDB30274 3451 InChI=1S/C21H27N3O6/c1-23(17(26)8-7-14-5-3-2-4-6-14)10-9-15-11-24(13-22-15)21-20(29)19(28)18(27)16(12-25)30-21/h2-8,11,13,16,18-21,25,27-29H,9-10,12H2,1H3/b8-7+/t16-,18-,19+,20-,21-/m1/s1 C10577 cpd07464 MNXM46023 Celabenzine Celabenzine C23H30N3O2 380 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=C1NCCCN(CCCC[NH2+][C@@H](C1)c1ccccc1)C(=O)c1ccccc1 LSYKFBZWBDMZLQ-NRFANRHFSA-O 132335;3518 InChI=1S/C23H29N3O2/c27-22-18-21(19-10-3-1-4-11-19)24-14-7-8-16-26(17-9-15-25-22)23(28)20-12-5-2-6-13-20/h1-6,10-13,21,24H,7-9,14-18H2,(H,25,27)/p+1/t21-/m0/s1 C10578 cpd07465 MNXM46061 Taxol B Taxol B C45H53NO14 831 ModelSEED 0 1 0 null 0 -408.1 12.6317 null null null C/C=C(/C(=O)N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[CH]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)C)O)OC(=O)C)O)c1ccccc1)\C DBXFAPJCZABTDR-UJLUYDJNSA-N 3536 InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36?,38-,43+,44-,45+/m0/s1 C10579 cpd07466 MNXM46067 Cephalotaxine Cephalotaxine C18H21NO4 315 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC1=C[C@]23[C@@H]([C@@H]1O)c1cc4OCOc4cc1CC[NH+]3CCC2 YMNCVRSYJBNGLD-KURKYZTESA-O 3540 InChI=1S/C18H21NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3/p+1/t16-,17-,18+/m1/s1 C10580 cpd07467 MNXM46736 Cichorine Cichorine C10H11NO3 193 ModelSEED 0 1 0 null 0 -69.27 1.79264 null null null COc1c2CNC(=O)c2cc(c1C)O ICZVDXDXJQCDOJ-UHFFFAOYSA-N 64977;3694 InChI=1S/C10H11NO3/c1-5-8(12)3-6-7(9(5)14-2)4-11-10(6)13/h3,12H,4H2,1-2H3,(H,11,13) C10581 cpd07468 MNXM47480 Codonocarpine Codonocarpine C26H32N3O5 466 ModelSEED 1 1 0 null 0 -28.92 3.11106 null null null COc1cc2/C=C/C(=O)NCCCC[NH2+]CCCNC(=O)/C=C/c3cc(Oc1cc2)c(O)cc3 FLRXCRYRYZPGPB-MKICQXMISA-O 3804 InChI=1S/C26H31N3O5/c1-33-24-18-20-6-10-22(24)34-23-17-19(5-9-21(23)30)7-11-26(32)29-16-4-14-27-13-2-3-15-28-25(31)12-8-20/h5-12,17-18,27,30H,2-4,13-16H2,1H3,(H,28,31)(H,29,32)/p+1/b11-7+,12-8+ C10582 cpd07469 MNXM47793 Crinasiadine Crinasiadine C14H9NO3 239 ModelSEED 0 1 0 null 0 -39.59 4.22522 null null null O=c1[nH]c2ccccc2c2c1cc1OCOc1c2 NVOXRHIABFKYOT-UHFFFAOYSA-N 3915 InChI=1S/C14H9NO3/c16-14-10-6-13-12(17-7-18-13)5-9(10)8-3-1-2-4-11(8)15-14/h1-6H,7H2,(H,15,16) C10583 cpd07470 MNXM47794 Crinasiatine Crinasiatine C22H17NO4 359 ModelSEED 0 1 0 null 0 -41.01 4.42776 null null null Oc1ccc(cc1)C[CH]1COc2c(O1)cc1c(c2)c2ccccc2[nH]c1=O XFYYJHYSDXQMAE-UHFFFAOYSA-N 3916 InChI=1S/C22H17NO4/c24-14-7-5-13(6-8-14)9-15-12-26-20-10-17-16-3-1-2-4-19(16)23-22(25)18(17)11-21(20)27-15/h1-8,10-11,15,24H,9,12H2,(H,23,25) C10584 cpd07471 MNXM47840 Vertine Vertine C26H30NO5 436 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COc1cc2c(cc1OC)[C@@H]1C[C@H](OC(=O)C=Cc3cc2c(O)cc3)[C@@H]2[NH+](C1)CCCC2 UBSAECZDGDZVCX-CZRXUGQMSA-O 3929 InChI=1S/C26H29NO5/c1-30-24-13-18-17-12-23(21-5-3-4-10-27(21)15-17)32-26(29)9-7-16-6-8-22(28)20(11-16)19(18)14-25(24)31-2/h6-9,11,13-14,17,21,23,28H,3-5,10,12,15H2,1-2H3/p+1/b9-7-/t17-,21-,23-/m1/s1 C10585 cpd07472 MNXM47850 Cryptopleurine Cryptopleurine C24H27NO3 377 ModelSEED 0 1 0 null 0 12.472 4.71457 null null null COc1ccc2c(c1)c1cc(OC)c(cc1c1c2C[NH+]2CCCC[C@@H]2C1)OC RSHYSOGXGSUUIJ-OAHLLOKOSA-O 3932 InChI=1S/C24H27NO3/c1-26-16-7-8-17-19(11-16)21-13-24(28-3)23(27-2)12-20(21)18-10-15-6-4-5-9-25(15)14-22(17)18/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/p+1/t15-/m1/s1 C10586 cpd07473 MNXM48262 Cynometrine Cynometrine C16H19N3O2 285 ModelSEED 0 1 0 null 0 31.38 1.89266 null null null Cn1cnc(c1)[C@@H]1CN(C(=O)[C@H]1[C@@H](c1ccccc1)O)C UJMVRXMFOYOOMI-NWANDNLSSA-N 4039 InChI=1S/C16H19N3O2/c1-18-9-13(17-10-18)12-8-19(2)16(21)14(12)15(20)11-6-4-3-5-7-11/h3-7,9-10,12,14-15,20H,8H2,1-2H3/t12-,14+,15+/m0/s1 C10587 cpd07474 MNXM48729 Damascenine Damascenine C10H13NO3 195 ModelSEED 0 1 0 null 0 -64.86 1.35554 null null null COC(=O)c1cccc(c1NC)OC ZRWJIZYZTLTXJI-UHFFFAOYSA-N 4311 InChI=1S/C10H13NO3/c1-11-9-7(10(12)14-3)5-4-6-8(9)13-2/h4-6,11H,1-3H3 C10588 cpd07475 MNXM48856 Decaline Decaline C26H32NO5 438 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COc1cc2c(cc1OC)Oc1ccc(cc1)CCC(=O)O[C@@H]1C[C@@H]2[NH+]2CCCC[C@H]2C1 PXXNTAGJWPJAGM-VCOUNFBDSA-O 4345 InChI=1S/C26H31NO5/c1-29-24-15-21-22-14-20(13-18-5-3-4-12-27(18)22)32-26(28)11-8-17-6-9-19(10-7-17)31-23(21)16-25(24)30-2/h6-7,9-10,15-16,18,20,22H,3-5,8,11-14H2,1-2H3/p+1/t18-,20-,22-/m0/s1 C10589 cpd07476 MNXM51888 Elaeocarpidine Elaeocarpidine C17H21N3 267 ModelSEED 0 1 0 null 0 123.15 3.95306 null null null c1ccc2c(c1)[nH]c1c2CCN2[C@H]1CC[NH+]1[C@H]2CCC1 MQDDWIVNNZPOCB-JKSUJKDBSA-O 4765 InChI=1S/C17H21N3/c1-2-5-14-12(4-1)13-7-11-20-15(17(13)18-14)8-10-19-9-3-6-16(19)20/h1-2,4-5,15-16,18H,3,6-11H2/p+1/t15-,16+/m0/s1 C10590 cpd07477 MNXM30105 (+)-Elaeocarpine (+)-Elaeocarpine C16H19NO2 257 ModelSEED 0 1 0 null 0 -0.52 3.3043 null null null Cc1cccc2c1C(=O)[C@H]1[C@H](O2)CC[NH+]2[C@@H]1CCC2 DXTYYNIKCKARPP-UXIGCNINSA-O 22 InChI=1S/C16H19NO2/c1-10-4-2-6-12-14(10)16(18)15-11-5-3-8-17(11)9-7-13(15)19-12/h2,4,6,11,13,15H,3,5,7-9H2,1H3/p+1/t11-,13-,15-/m1/s1 C10591 cpd07478 MNXM51890 Elaeokanine C Elaeokanine C C12H21NO2 211 ModelSEED 0 1 0 null 0 -29.73 1.90255 null null null CCCC(=O)[C@H]1[C@@H](O)CC[NH+]2[C@@H]1CCC2 JWTAWEGUCCQPAM-USWWRNFRSA-O 4766 InChI=1S/C12H21NO2/c1-2-4-10(14)12-9-5-3-7-13(9)8-6-11(12)15/h9,11-12,15H,2-8H2,1H3/p+1/t9-,11+,12+/m1/s1 C10592 cpd07479 MNXM53051 Exserohilone Exserohilone C20H22N2O6S2 450 ModelSEED 0 1 0 null 0 -118.96 7.54807 null null null CS[C@]12C[C@@H]3[C@@H](N1C(=O)[C@@]1(N(C2=O)[C@H]2[C@H](O)C=CC(=O)[C@@H]2C1)SC)[C@H](O)C=CC3=O FWPMSYUTOOUASJ-GFIYPFTLSA-N 4954 InChI=1S/C20H22N2O6S2/c1-29-19-7-9-11(23)3-5-13(25)15(9)21(19)18(28)20(30-2)8-10-12(24)4-6-14(26)16(10)22(20)17(19)27/h3-6,9-10,13-16,25-26H,7-8H2,1-2H3/t9-,10-,13+,14+,15+,16+,19-,20-/m0/s1 C10593 cpd07480 MNXM53348 Ficine Ficine C20H18NO4 336 ModelSEED -1 1 0 null 0 -25.01 2.67684 null null null C[NH+]1CCC[CH]1c1c(=[O+])cc(c2c1oc(cc2[O-])c1ccccc1)[O-] YTRPTVLTUWVLKO-UHFFFAOYSA-N 5059 InChI=1S/C20H19NO4/c1-21-9-5-8-13(21)18-14(22)10-15(23)19-16(24)11-17(25-20(18)19)12-6-3-2-4-7-12/h2-4,6-7,10-11,13,22-23H,5,8-9H2,1H3 C10594 cpd07481 MNXM55075 Glitoxin Glitoxin C13H14N2O4S2 326 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@]12SS[C@@]3(N(C1=O)[C@@H]1[C@@H](O)C=CC=C1C3)C(=O)N2C FIVPIPIDMRVLAY-RBJBARPLSA-N 5385 InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1 C10595 CPD-17052 cpd07482 MNXM55842 Halfordinol Halfordinol C14H10N2O2 238 ModelSEED 0 1 0 null 0 37.36 2.57644 null null null Oc1ccc(cc1)c1cnc(o1)c1cccnc1 FUXBKWOAAPDDGE-UHFFFAOYSA-N 5604 InChI=1S/C14H10N2O2/c17-12-5-3-10(4-6-12)13-9-16-14(18-13)11-2-1-7-15-8-11/h1-9,17H C10596 cpd07483 MNXM55933 Harringtonine Harringtonine C28H37NO9 531 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)CC(C(=O)O[C@@H]1C(=C[C@]23[C@@H]1c1cc4OCOc4cc1CC[NH+]3CCC2)OC)(CCC(O)(C)C)O HAVJATCHLFRDHY-KSZYUSJVSA-O 5626 InChI=1S/C28H37NO9/c1-26(2,32)8-9-28(33,15-22(30)35-4)25(31)38-24-21(34-3)14-27-7-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h12-14,23-24,32-33H,5-11,15-16H2,1-4H3/p+1/t23-,24-,27+,28-/m1/s1 C10597 cpd07484 MNXM56524 Himbacine Himbacine C22H35NO2 345 ModelSEED 0 1 0 null 0 20.95 3.96255 null null null C[C@@H]1OC(=O)[C@@H]2[C@H]1[C@H](/C=C/[C@@H]1CCC[C@H]([NH+]1C)C)[C@H]1CCCC[C@@H]1C2 FMPNFDSPHNUFOS-LPJDIUFZSA-O 5720 InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/p+1/b12-11+/t14-,15-,16+,17+,18-,19+,20-,21+/m0/s1 C10598 cpd07485 MNXM56599 Homaline Homaline C30H42N4O2 490 ModelSEED 0 1 0 null 0 97.1 3.68603 null null null C[NH+]1CCCN(C(=O)C[C@H]1c1ccccc1)CCCCN1CCC[NH+]([C@@H](CC1=O)c1ccccc1)C LNCIXDIFZNXBDP-NSOVKSMOSA-P 5746 InChI=1S/C30H42N4O2/c1-31-17-11-21-33(29(35)23-27(31)25-13-5-3-6-14-25)19-9-10-20-34-22-12-18-32(2)28(24-30(34)36)26-15-7-4-8-16-26/h3-8,13-16,27-28H,9-12,17-24H2,1-2H3/p+2/t27-,28-/m0/s1 C10599 cpd07486 MNXM57032 Ibotenic acid Ibotenic acid C5H5N2O4 157 ModelSEED -1 1 0 null 0 -120 1.42369 null null null [O-]C(=O)[CH](c1o[n-]c(=O)c1)[NH3+] IRJCBFDCFXCWGO-UHFFFAOYSA-L 5854 InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)/p-2 C10600 cpd07487 MNXM57939 Isoficine Isoficine C20H18NO4 336 ModelSEED -1 1 0 null 0 -25.01 2.67684 null null null [O-]c1cc2oc(cc(=O)c2c(c1[CH]1CCC[NH+]1C)O)c1ccccc1 OTHGANFGYSWHJH-UHFFFAOYSA-M 6011 InChI=1S/C20H19NO4/c1-21-9-5-8-13(21)18-14(22)11-17-19(20(18)24)15(23)10-16(25-17)12-6-3-2-4-7-12/h2-4,6-7,10-11,13,22,24H,5,8-9H2,1H3/p-1 C10601 cpd07488 MNXM60117 Lilaline Lilaline C20H16NO7 382 ModelSEED -1 1 0 null 0 -164.59 2.86196 null null null O=C1N[CH](C[CH]1C)C1=c2[oH+]c(c3ccc(cc3)O)c(c(c2C(=CC1=[O+])[O-])[O-])[O-] YDCRQLJCXBNURP-UHFFFAOYSA-M 6461 InChI=1S/C20H17NO7/c1-8-6-11(21-20(8)27)14-12(23)7-13(24)15-16(25)17(26)18(28-19(14)15)9-2-4-10(22)5-3-9/h2-5,7-8,11,22-24,26H,6H2,1H3,(H,21,27)/p-1 C10602 cpd07489 MNXM60469 Lunarine Lunarine C25H32N3O4 438 ModelSEED 1 1 0 null 0 -27 4.14663 null null null O=C1NCCCC[NH2+]CCCNC(=O)/C=C/c2cc3[C@@]4(/C=C/1)CCC(=O)C[C@H]4Oc3cc2 YIWJEBPTHXRHQF-LLMLIWGDSA-O 6566 InChI=1S/C25H31N3O4/c29-19-8-10-25-11-9-24(31)27-14-2-1-12-26-13-3-15-28-23(30)7-5-18-4-6-21(20(25)16-18)32-22(25)17-19/h4-7,9,11,16,22,26H,1-3,8,10,12-15,17H2,(H,27,31)(H,28,30)/p+1/b7-5+,11-9+/t22-,25+/m1/s1 C10603 cpd07490 MNXM95247 Lythramine Lythramine C29H38NO5 480 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COc1ccc2cc1c1cc(CC[C@@H]3OC[NH+]4[C@@H](C[C@H](CC2)OC(=O)C)CCC[C@@H]4C3)ccc1O YODZWLPSGSZPHZ-NGSHPTGOSA-O 6610 InChI=1S/C29H37NO5/c1-19(31)35-25-11-7-21-9-13-29(33-2)27(15-21)26-14-20(8-12-28(26)32)6-10-24-16-22-4-3-5-23(17-25)30(22)18-34-24/h8-9,12-15,22-25,32H,3-7,10-11,16-18H2,1-2H3/p+1/t22-,23-,24+,25+/m1/s1 C10604 cpd07491 MNXM60904 Maculosin Maculosin C14H16N2O3 260 ModelSEED 0 1 0 null 0 -45.2 1.97379 null null null O=C1N[C@@H](Cc2ccc(cc2)O)C(=O)N2[C@H]1CCC2 LSGOTAXPWMCUCK-RYUDHWBXSA-N 6631;46156 InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18)/t11-,12-/m0/s1 C10605 cpd07492 MNXM61225 Maytansine Maytansine C34H46ClN3O10 691 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1/C=C/C=C(\C)/Cc2cc(OC)c(c(c2)N(C(=O)C[C@@H]([C@]2([C@H]([C@@H]([C@@H]3C[C@@]1(O)NC(=O)O3)C)O2)C)OC(=O)[C@@H](N(C(=O)C)C)C)C)Cl WKPWGQKGSOKKOO-RSFHAFMBSA-N 6701 InChI=1S/C34H46ClN3O10/c1-18-11-10-12-26(45-9)34(43)17-25(46-32(42)36-34)19(2)30-33(5,48-30)27(47-31(41)20(3)37(6)21(4)39)16-28(40)38(7)23-14-22(13-18)15-24(44-8)29(23)35/h10-12,14-15,19-20,25-27,30,43H,13,16-17H2,1-9H3,(H,36,42)/b12-10+,18-11+/t19-,20+,25+,26-,27+,30+,33+,34+/m1/s1 C10606 cpd07493 MNXM62732 Mycosporine Mycosporine C11H19NO6 261 ModelSEED 0 1 0 null 0 -167.13 1.37035 null null null OCC(NC1=C(OC)C(=O)C[C@](C1)(O)CO)CO VVTDHOIRNPCGTH-NSHDSACASA-N 7039 InChI=1S/C11H19NO6/c1-18-10-8(12-7(4-13)5-14)2-11(17,6-15)3-9(10)16/h7,12-15,17H,2-6H2,1H3/t11-/m0/s1 C10607 CPD-18782 cpd07494 MNXM67537 Palustrine Palustrine C17H32N3O2 310 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[C@@H]([C@@H]1CC=C[C@H]2[NH+]1CCC[NH2+]CCCCNC(=O)C2)O YBZUGUWOQLUNKD-PMPSAXMXSA-P 7902 InChI=1S/C17H31N3O2/c1-2-16(21)15-8-5-7-14-13-17(22)19-11-4-3-9-18-10-6-12-20(14)15/h5,7,14-16,18,21H,2-4,6,8-13H2,1H3,(H,19,22)/p+2/t14-,15+,16+/m1/s1 C10608 cpd07495 MNXM75264 Phyllospadine Phyllospadine C21H21NO6 383 ModelSEED 0 1 0 null 0 -98.02 2.85978 null null null COc1c([O-])c2c(O)cc(oc2c(c1=O)[CH]1CCC[NH+]1C)c1ccc(cc1)O MHPSUMPGWBYSSV-UHFFFAOYSA-N 8182 InChI=1S/C21H21NO6/c1-22-9-3-4-13(22)16-18(25)21(27-2)19(26)17-14(24)10-15(28-20(16)17)11-5-7-12(23)8-6-11/h5-8,10,13,23,25-26H,3-4,9H2,1-2H3 C10609 cpd07496 MNXM76597 Pilosine Pilosine C16H18N2O3 286 ModelSEED 0 1 0 null 0 -12.05 1.68083 null null null O=C1OC[C@@H]([C@@H]1[C@H](c1ccccc1)O)Cc1cncn1C DZOVBAVEJYPSLL-CFVMTHIKSA-N 8209 InChI=1S/C16H18N2O3/c1-18-10-17-8-13(18)7-12-9-21-16(20)14(12)15(19)11-5-3-2-4-6-11/h2-6,8,10,12,14-15,19H,7,9H2,1H3/t12-,14+,15-/m0/s1 C10610 cpd07497 MNXM77016 Pithecolobine Pithecolobine C22H49N4O 385 ModelSEED 3 1 0 null 0 10000000 10000000 null null null CCCCCCCCC[CH]1[NH2+]CCC[NH2+]CCCC[NH2+]CCCNC(=O)C1 QEGMJRQKNQFEEZ-UHFFFAOYSA-Q 8253 InChI=1S/C22H46N4O/c1-2-3-4-5-6-7-8-13-21-20-22(27)26-19-12-17-24-15-10-9-14-23-16-11-18-25-21/h21,23-25H,2-20H2,1H3,(H,26,27)/p+3 C10611 cpd07498 MNXM77099 Pleurostyline Pleurostyline C25H30N3O2 404 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=C1NCC[CH]2N(CCCC[NH2+][CH](C1)c1ccccc1)C(=O)C=Cc1c2cccc1 DKCWAFAXQGAJSD-UHFFFAOYSA-O 8270 InChI=1S/C25H29N3O2/c29-24-18-22(20-9-2-1-3-10-20)26-15-6-7-17-28-23(14-16-27-24)21-11-5-4-8-19(21)12-13-25(28)30/h1-5,8-13,22-23,26H,6-7,14-18H2,(H,27,29)/p+1 C10612 cpd07499 MNXM77862 Porritoxin Porritoxin C17H23NO4 305 ModelSEED 0 1 0 null 0 -58.39 2.31578 null null null OCCN1Cc2c(C1=O)cc(c(c2OC)C)OCC=C(C)C AZQSCCFUFHJMQW-UHFFFAOYSA-N 8339 InChI=1S/C17H23NO4/c1-11(2)5-7-22-15-9-13-14(16(20-4)12(15)3)10-21-8-6-18-17(13)19/h5,9H,6-8,10H2,1-4H3,(H,18,19) C10613 cpd07500 MNXM81755 Securinine Securinine C13H15NO2 217 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C=C2[C@@]3(O1)C[C@H](C=C2)[NH+]1[C@@H]3CCCC1 SWZMSZQQJRKFBP-WZRBSPASSA-O 9079 InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/p+1/t10-,11-,13+/m1/s1 C10614 cpd07501 MNXM81976 Shihunine Shihunine C12H13NO2 203 ModelSEED 0 1 0 null 0 -15.19 3.54908 null null null CN1CCCC21OC(=O)c1c2cccc1 YWAAZZCPWLHJAN-UHFFFAOYSA-N 9132 InChI=1S/C12H13NO2/c1-13-8-4-7-12(13)10-6-3-2-5-9(10)11(14)15-12/h2-3,5-6H,4,7-8H2,1H3 C10615 cpd07502 MNXM30110 (+)-Galbacin (+)-Galbacin C20H20O5 340 ModelSEED 0 1 0 null 0 -94.02 5.32833 null null null C[C@H]1[C@@H](O[C@H]([C@@H]1C)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 QFUXQRHAJWXPGP-IIBDXVJDSA-N 24 InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3/t11-,12-,19-,20-/m1/s1 C10616 cpd07503 MNXM82172 Sirodesmin H Sirodesmin H C20H26N2O8S 454 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@]12S[C@@]3(N(C1=O)[C@H]1[C@](C3)(O)[C@@H]([C@]3(C1)O[C@@H](C(C3=O)(C)C)C)OC(=O)C)C(=O)N2C ITMLCHOGYDYPNT-OQIMMBKLSA-N 9165 InChI=1S/C20H26N2O8S/c1-9-16(3,4)12(25)18(30-9)6-11-17(28,13(18)29-10(2)24)7-19-14(26)21(5)20(8-23,31-19)15(27)22(11)19/h9,11,13,23,28H,6-8H2,1-5H3/t9-,11-,13+,17+,18-,19-,20-/m1/s1 C10617 cpd07504 MNXM82649 Sporidesmin Sporidesmin C18H20ClN3O6S2 473 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c2N(C)[C@H]3[C@](c2cc(c1OC)Cl)(O)[C@H]([C@@]12N3C(=O)[C@@](C)(SS1)N(C2=O)C)O QTONANGUNATZOU-ICTVWZTPSA-N 9243 InChI=1S/C18H20ClN3O6S2/c1-16-14(24)22-13-17(26,12(23)18(22,30-29-16)15(25)21(16)3)7-6-8(19)10(27-4)11(28-5)9(7)20(13)2/h6,12-13,23,26H,1-5H3/t12-,13-,16-,17-,18-/m1/s1 C10618 cpd07505 MNXM83391 Taxine A Taxine A C35H48NO10 642 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC(=O)O[C@H]1C=C2C[C@@](C)([C@H](C[C@@H]2OC(=O)[C@@H]([C@H](c2ccccc2)[NH+](C)C)O)O)C(=O)[C@@H](C2=C([C@H](C[C@@H]1C2(C)C)OC(=O)C)C)O KOTXAHKUCAQPQA-MCBQMXOVSA-O 9417 InChI=1S/C35H47NO10/c1-18-24(44-19(2)37)15-23-26(45-20(3)38)14-22-17-35(6,32(42)30(40)28(18)34(23,4)5)27(39)16-25(22)46-33(43)31(41)29(36(7)8)21-12-10-9-11-13-21/h9-14,23-27,29-31,39-41H,15-17H2,1-8H3/p+1/b22-14+/t23-,24-,25-,26-,27-,29-,30+,31+,35-/m0/s1 C10619 cpd07506 MNXM30373 (-)-Tylocrebrine (-)-Tylocrebrine C24H27NO4 393 ModelSEED 0 1 0 null 0 -15.538 4.82792 null null null COc1cc2c(cc1OC)c1C[C@@H]3CCC[NH+]3Cc1c1c2c(OC)c(OC)cc1 YFEPHJVWLFGWKH-AWEZNQCLSA-O 120 InChI=1S/C24H27NO4/c1-26-20-8-7-15-19-13-25-9-5-6-14(25)10-16(19)17-11-21(27-2)22(28-3)12-18(17)23(15)24(20)29-4/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3/p+1/t14-/m0/s1 C10620 cpd07507 MNXM55539 Rubschisandrin Rubschisandrin C23H28O6 400 ModelSEED 0 1 0 null 0 -90.4 4.68973 null null null COc1cc2C[C@H](C)[C@H](C)Cc3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1 RTZKSTLPRTWFEV-QWHCGFSZSA-N 5517 InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13+/m0/s1 C10621 cpd07508 MNXM55658 Grandisin Grandisin C24H32O7 432 ModelSEED 0 1 0 null 0 -110.32 3.86081 null null null COc1cc(cc(c1OC)OC)[C@H]1O[C@@H]([C@H]([C@@H]1C)C)c1cc(OC)c(c(c1)OC)OC ZPINJJOPURFFNV-WJWAULOUSA-N 5535 InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3/t13-,14-,21-,22-/m0/s1 C10622 cpd07509 MNXM88353 Tylophorine Tylophorine C24H27NO4 393 ModelSEED 0 1 0 null 0 -15.538 4.82792 null null null COc1cc2c3C[C@@H]4CCC[NH+]4Cc3c3c(c2cc1OC)cc(c(c3)OC)OC SSEUDFYBEOIWGF-AWEZNQCLSA-O 9786 InChI=1S/C24H27NO4/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2/h9-12,14H,5-8,13H2,1-4H3/p+1/t14-/m0/s1 C10623 cpd07510 MNXM88822 Verruculotoxin Verruculotoxin C15H20N2O 244 ModelSEED 0 1 0 null 0 30.74 2.11846 null null null O=C1N[C@H](C[NH+]2[C@H]1CCCC2)Cc1ccccc1 CUANCTHYEDWUMU-KBPBESRZSA-O 9969 InChI=1S/C15H20N2O/c18-15-14-8-4-5-9-17(14)11-13(16-15)10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,16,18)/p+1/t13-,14-/m0/s1 C10624 cpd07511 MNXM89093 Withasomnine Withasomnine C12H12N2 184 ModelSEED 0 1 0 null 0 92.62 1.95295 null null null c1ccc(cc1)c1cnn2c1CCC2 FOJCJLSJZFQCID-UHFFFAOYSA-N 10042 InChI=1S/C12H12N2/c1-2-5-10(6-3-1)11-9-13-14-8-4-7-12(11)14/h1-3,5-6,9H,4,7-8H2 C10625 cpd07512 MNXM89402 Zinnimidine Zinnimidine C15H19NO3 261 ModelSEED 0 1 0 null 0 -28.15 2.01523 null null null COc1c(C)c(OCC=C(C)C)cc2c1CNC2=O DSOITGJEUKHAJN-UHFFFAOYSA-N 10116 InChI=1S/C15H19NO3/c1-9(2)5-6-19-13-7-11-12(8-16-15(11)17)14(18-4)10(13)3/h5,7H,6,8H2,1-4H3,(H,16,17) C10626 cpd07513 MNXM56528 Hinokinin Hinokinin C20H18O6 354 ModelSEED 0 1 0 null 0 -124.38 4.6278 null null null O=C1OC[C@@H]([C@H]1Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 DDWGQGZPYDSYEL-LSDHHAIUSA-N 5722;487491 InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m0/s1 C10627 CPD-17598 cpd07514 MNXM723100 cis-Hinokiresinol cis-Hinokiresinol C17H16O2 252 ModelSEED 0 1 0 null 0 29.77 1.93517 null null null C=C[C@H](c1ccc(cc1)O)/C=C\c1ccc(cc1)O VEAUNWQYYMXIRB-XSHSDMCLSA-N 131956 InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2/b6-3-/t14-/m0/s1 C10628 CPD-17604 cpd07515 MNXM40166 Acronidine Acronidine C18H17NO4 311 ModelSEED 0 1 0 null 0 -13.68 3.99283 null null null COc1cc2nc3occc3c(c2c2c1OC(C)(C)C=C2)OC MUJFBNIGLPDCAE-UHFFFAOYSA-N 2435 InChI=1S/C18H17NO4/c1-18(2)7-5-10-14-12(9-13(20-3)15(10)23-18)19-17-11(6-8-22-17)16(14)21-4/h5-9H,1-4H3 C10629 cpd07516 MNXM56652 Honokiol Honokiol C18H18O2 266 ModelSEED 0 1 0 null 0 30.86 2.22952 null null null C=CCc1ccc(c(c1)c1ccc(c(c1)CC=C)O)O FVYXIJYOAGAUQK-UHFFFAOYSA-N 5759 InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2 C10630 cpd07517 MNXM40167 Acronycidine Acronycidine C15H15NO5 289 ModelSEED 0 1 0 null 0 -42.39 3.23723 null null null COc1cc(OC)c2c(c1OC)nc1c(c2OC)cco1 XTCGYRFLVLFRGW-UHFFFAOYSA-N 2436 InChI=1S/C15H15NO5/c1-17-9-7-10(18-2)14(20-4)12-11(9)13(19-3)8-5-6-21-15(8)16-12/h5-7H,1-4H3 C10631 cpd07518 MNXM10564 Acronine Acronine C20H19NO3 321 ModelSEED 0 1 0 null 0 5.99 4.05316 null null null COc1cc2OC(C)(C)C=Cc2c2c1c(=O)c1c(n2C)cccc1 SMPZPKRDRQOOHT-UHFFFAOYSA-N 2437 InChI=1S/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3 C10632 cpd07519 MNXM58575 Justicidin A Justicidin A C22H18O7 394 ModelSEED 0 1 0 null 0 -133.509 4.25045 null null null COc1cc2c(c3ccc4c(c3)OCO4)c3C(=O)OCc3c(c2cc1OC)OC ANFSXHKDCKWWDB-UHFFFAOYSA-N 6093 InChI=1S/C22H18O7/c1-24-16-7-12-13(8-17(16)25-2)21(26-3)14-9-27-22(23)20(14)19(12)11-4-5-15-18(6-11)29-10-28-15/h4-8H,9-10H2,1-3H3 C10633 cpd07520 MNXM40168 Acrophylline Acrophylline C17H17NO3 283 ModelSEED 0 1 0 null 0 31.92 2.71881 null null null COc1ccc2c(c1)n(CC=C(C)C)c1c(c2=O)cco1 GARIOWCJZYSSOE-UHFFFAOYSA-N 2438 InChI=1S/C17H17NO3/c1-11(2)6-8-18-15-10-12(20-3)4-5-13(15)16(19)14-7-9-21-17(14)18/h4-7,9-10H,8H2,1-3H3 C10634 cpd07521 MNXM42137 Aniflorine Aniflorine C20H21N3O3 351 ModelSEED 0 1 0 null 0 32.8 2.79764 null null null COc1cccc2c1nc1n(c2=O)CC[C@@]1(O)c1ccccc1N(C)C HSGFCNFPJXZBFJ-HXUWFJFHSA-N 2730 InChI=1S/C20H21N3O3/c1-22(2)15-9-5-4-8-14(15)20(25)11-12-23-18(24)13-7-6-10-16(26-3)17(13)21-19(20)23/h4-10,25H,11-12H2,1-3H3/t20-/m1/s1 C10635 cpd07522 MNXM8782 Justicidin B Justicidin B C21H16O6 364 ModelSEED 0 1 0 null 0 -108.679 4.06383 null null null COc1cc2c(cc1OC)cc1c(c2c2ccc3c(c2)OCO3)C(=O)OC1 RTDRYYULUYRTAN-UHFFFAOYSA-N 6094 InChI=1S/C21H16O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-8H,9-10H2,1-2H3 C10636 CPD-13455 cpd07523 MNXM42152 Anisessine Anisessine C20H19N3O3 349 ModelSEED 0 1 0 null 0 11.32 2.56056 null null null CCOC(=O)c1ccccc1N[CH]1CCn2c1nc1ccccc1c2=O XESDUHSYWZBXPQ-UHFFFAOYSA-N 2734 InChI=1S/C20H19N3O3/c1-2-26-20(25)14-8-4-6-10-16(14)21-17-11-12-23-18(17)22-15-9-5-3-7-13(15)19(23)24/h3-10,17,21H,2,11-12H2,1H3 C10637 cpd07524 MNXM58588 Kadsurenone Kadsurenone C21H24O5 356 ModelSEED 0 1 0 null 0 -45.96 3.83147 null null null C=CCC1=C[C@@]2(OC)C(=CC1=O)O[C@@H]([C@H]2C)c1ccc(c(c1)OC)OC VDYACOATPFOZIO-UBWHGVKJSA-N 6097 InChI=1S/C21H24O5/c1-6-7-15-12-21(25-5)13(2)20(26-19(21)11-16(15)22)14-8-9-17(23-3)18(10-14)24-4/h6,8-13,20H,1,7H2,2-5H3/t13-,20+,21+/m1/s1 C10638 cpd07525 MNXM42155 Anisotine Anisotine C20H19N3O3 349 ModelSEED 0 1 0 null 0 8.07 2.60227 null null null COC(=O)c1cc(ccc1NC)[CH]1CCn2c1nc1ccccc1c2=O FZKRWTVMKFSFSG-UHFFFAOYSA-N 2738 InChI=1S/C20H19N3O3/c1-21-16-8-7-12(11-15(16)20(25)26-2)13-9-10-23-18(13)22-17-6-4-3-5-14(17)19(23)24/h3-8,11,13,21H,9-10H2,1-2H3 C10639 cpd07526 MNXM58589 Kadsurin A Kadsurin A C21H24O6 372 ModelSEED 0 1 0 null 0 -113.81 6.89392 null null null C=CCC1=C[C@]2(OC)[C@H](C)[C@H](O[C@@]2(CC1=O)OC)c1ccc2c(c1)OCO2 YVRYZXAHRGGELT-MZNUGIIHSA-N 6098 InChI=1S/C21H24O6/c1-5-6-15-10-20(23-3)13(2)19(27-21(20,24-4)11-16(15)22)14-7-8-17-18(9-14)26-12-25-17/h5,7-10,13,19H,1,6,11-12H2,2-4H3/t13-,19+,20+,21-/m1/s1 C10640 cpd07527 MNXM43005 Aurachin D Aurachin D C25H33NO 363 ModelSEED 0 1 0 null 0 104.99 2.30938 null null null C/C(=C\Cc1c(C)[nH]c2c(c1=O)cccc2)/CC/C=C(/CCC=C(C)C)\C JHMLNOXMSHURLQ-YEFHWUCQSA-N 2921 InChI=1S/C25H33NO/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-22-21(5)26-24-15-7-6-14-23(24)25(22)27/h6-7,10,12,14-16H,8-9,11,13,17H2,1-5H3,(H,26,27)/b19-12+,20-16+ C10641 CPD-15909 cpd07528 MNXM42515 Arborine Arborine C16H14N2O 250 ModelSEED 0 1 0 null 0 69.15 2.05096 null null null O=c1nc(Cc2ccccc2)n(c2c1cccc2)C XVPZRKIQCKKYNE-UHFFFAOYSA-N HMDB30351 2803 InChI=1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(19)17-15(18)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3 C10642 cpd07529 MNXM42516 Arborinine Arborinine C16H15NO4 285 ModelSEED 0 1 0 null 0 -37.37 2.96075 null null null COc1cc2c(c(c1OC)O)c(=O)c1c(n2C)cccc1 ATBZZQPALSPNMF-UHFFFAOYSA-N HMDB30177 2804 InChI=1S/C16H15NO4/c1-17-10-7-5-4-6-9(10)14(18)13-11(17)8-12(20-2)16(21-3)15(13)19/h4-8,19H,1-3H3 C10643 cpd07530 MNXM42911 Atalanine Atalanine C34H30N2O9 610 ModelSEED 0 1 0 null 0 -125.85 6.83288 null null null COc1cc(O)c2c(c1)n(C)c1c(c2=O)ccc(c1O)Oc1cccc2c1n(C)c1c3c(O[C@@H]([C@H]3O)C(C)C)cc(c1c2=O)O PLAXYWZLYBHIDB-SZAHLOSFSA-N 2902 InChI=1S/C34H30N2O9/c1-14(2)34-33(42)26-23(45-34)13-20(38)25-29(26)36(4)27-16(31(25)40)7-6-8-21(27)44-22-10-9-17-28(32(22)41)35(3)18-11-15(43-5)12-19(37)24(18)30(17)39/h6-14,33-34,37-38,41-42H,1-5H3/t33-,34+/m0/s1 C10644 cpd07531 MNXM42913 Atalaphylline Atalaphylline C23H25NO4 379 ModelSEED 0 1 0 null 0 -29.26 3.21614 null null null CC(=CCc1c(=O)c(CC=C(C)C)c(c2c1[nH]c1c(O)cccc1c2O)O)C GLXYKTASIIUSRC-UHFFFAOYSA-N 2903 InChI=1S/C23H25NO4/c1-12(2)8-10-15-20-18(23(28)16(21(15)26)11-9-13(3)4)22(27)14-6-5-7-17(25)19(14)24-20/h5-9,25-26,28H,10-11H2,1-4H3,(H,24,27) C10645 cpd07532 MNXM59759 Lariciresinol Lariciresinol C20H24O6 360 ModelSEED 0 1 0 null 0 -122.58 2.53661 null null null OC[C@H]1[C@H](CO[C@@H]1c1ccc(c(c1)OC)O)Cc1ccc(c(c1)OC)O MHXCIKYXNYCMHY-AUSJPIAWSA-N 67246 InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m0/s1 C10646 CPD-8907 cpd07533 MNXM43285 Balfourodine Balfourodine C16H19NO4 289 ModelSEED 0 1 0 null 0 -43.18 2.64719 null null null COc1cccc2c1n(C)c1c(c2=O)C[C@@H](O1)C(O)(C)C VPNKCPHNFBSHAP-GFCCVEGCSA-N 2985 InChI=1S/C16H19NO4/c1-16(2,19)12-8-10-14(18)9-6-5-7-11(20-4)13(9)17(3)15(10)21-12/h5-7,12,19H,8H2,1-4H3/t12-/m1/s1 C10647 cpd07534 MNXM43286 Balfourodinium Balfourodinium C17H22NO4 304 ModelSEED 1 1 0 null 0 -35.68 2.75956 null null null COc1c2C[C@@H](Oc2[n+](c2c1cccc2OC)C)C(O)(C)C OQZCPLGYHZLFBM-CYBMUJFWSA-N 2986 InChI=1S/C17H22NO4/c1-17(2,19)13-9-11-15(21-5)10-7-6-8-12(20-4)14(10)18(3)16(11)22-13/h6-8,13,19H,9H2,1-5H3/q+1/t13-/m1/s1 C10648 cpd07535 MNXM44873 Bucharaine Bucharaine C19H25NO4 331 ModelSEED 0 1 0 null 0 -62.76 1.8623 null null null C/C(=C\COc1cc(=O)[nH]c2c1cccc2)/CC[CH](C(O)(C)C)O PBWIOAMUZKICDN-JLHYYAGUSA-N 3203 InChI=1S/C19H25NO4/c1-13(8-9-17(21)19(2,3)23)10-11-24-16-12-18(22)20-15-7-5-4-6-14(15)16/h4-7,10,12,17,21,23H,8-9,11H2,1-3H3,(H,20,22)/b13-10+ C10649 cpd07536 MNXM60054 Licarin A Licarin A C20H22O4 326 ModelSEED 0 1 0 null 0 -35.7 2.59017 null null null C/C=C/c1cc2c(c(c1)OC)O[C@@H]([C@H]2C)c1ccc(c(c1)OC)O ITDOFWOJEDZPCF-FNINDUDTSA-N 6451 InChI=1S/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-12,19,21H,1-4H3/b6-5+/t12-,19-/m0/s1 C10650 cpd07537 MNXM60962 Magnolol Magnolol C18H18O2 266 ModelSEED 0 1 0 null 0 30.86 2.22952 null null null C=CCc1ccc(c(c1)c1cc(CC=C)ccc1O)O VVOAZFWZEDHOOU-UHFFFAOYSA-N 6643 InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2 C10651 cpd07538 MNXM44874 Bucharidine Bucharidine C19H24NO4 330 ModelSEED -1 1 0 null 0 -82.81 2.44024 null null null O[CH]1CCC(OC1(C)C)(C)[CH](c1c(=O)[nH]c2c(c1O)cccc2)C FNNBYKQCHDQXOO-UHFFFAOYSA-N 3204 InChI=1S/C19H25NO4/c1-11(19(4)10-9-14(21)18(2,3)24-19)15-16(22)12-7-5-6-8-13(12)20-17(15)23/h5-8,11,14,21H,9-10H2,1-4H3,(H2,20,22,23) C10652 cpd07539 MNXM44920 Buntanine Buntanine C20H21NO5 355 ModelSEED 0 1 0 null 0 -66.66 3.15328 null null null COc1c(O)ccc2c1n(C)c1cc(O)c(c(c1c2=O)O)CC=C(C)C XUUGIWDILRFFER-UHFFFAOYSA-N HMDB38590 3214 InChI=1S/C20H21NO5/c1-10(2)5-6-11-15(23)9-13-16(18(11)24)19(25)12-7-8-14(22)20(26-4)17(12)21(13)3/h5,7-9,22-24H,6H2,1-4H3 C10653 cpd07540 MNXM45761 Casimiroin Casimiroin C12H11NO4 233 ModelSEED 0 1 0 null 0 -72.09 3.2469 null null null COc1cc(=O)n(c2c1ccc1c2OCO1)C DPXXJCMMMXZVSW-UHFFFAOYSA-N HMDB33349 3452 InChI=1S/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3 C10654 cpd07541 MNXM47927 Cusparine Cusparine C19H17NO3 307 ModelSEED 0 1 0 null 0 8.99 3.39969 null null null COc1cc(CCc2ccc3c(c2)OCO3)nc2c1cccc2 RIXOVHWIYRZQDC-UHFFFAOYSA-N 3964 InChI=1S/C19H17NO3/c1-21-18-11-14(20-16-5-3-2-4-15(16)18)8-6-13-7-9-17-19(10-13)23-12-22-17/h2-5,7,9-11H,6,8,12H2,1H3 C10655 cpd07542 MNXM49114 Deoxypeganine Deoxypeganine C11H13N2 173 ModelSEED 1 1 0 null 0 79.45 2.42034 null null null c1ccc2c(c1)[NH+]=C1N(C2)CCC1 WUFQLZTXIWKION-UHFFFAOYSA-O 4428 InChI=1S/C11H12N2/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10/h1-2,4-5H,3,6-8H2/p+1 C10656 cpd07543 MNXM60966 Magnosalicin Magnosalicin C24H32O7 432 ModelSEED 0 1 0 null 0 -110.32 3.86081 null null null COc1cc(OC)c(cc1[C@H]1O[C@H]([C@H]([C@@H]1C)c1cc(OC)c(cc1OC)OC)C)OC XCWBENSTFQIQNV-NHCASCSRSA-N 6644 InChI=1S/C24H32O7/c1-13-23(15-9-19(27-5)21(29-7)11-17(15)25-3)14(2)31-24(13)16-10-20(28-6)22(30-8)12-18(16)26-4/h9-14,23-24H,1-8H3/t13-,14-,23-,24-/m0/s1 C10657 cpd07544 MNXM60968 Magnoshinin Magnoshinin C24H30O6 414 ModelSEED 0 1 0 null 0 -66.4 3.71321 null null null COc1cc(OC)c(cc1[C@@H]1[C@@H](C)C(=Cc2c1c(OC)c(OC)cc2OC)C)OC MWJAXRZVJODRGN-FPTDNZKUSA-N 6645 InChI=1S/C24H30O6/c1-13-9-15-18(26-4)12-21(29-7)24(30-8)23(15)22(14(13)2)16-10-19(27-5)20(28-6)11-17(16)25-3/h9-12,14,22H,1-8H3/t14-,22-/m0/s1 C10658 cpd07545 MNXM49125 Deoxyvasicinone Deoxyvasicinone C11H10N2O 186 ModelSEED 0 1 0 null 0 44.42 2.19532 null null null O=c1c2ccccc2nc2n1CCC2 VARHXCYGZKSOOO-UHFFFAOYSA-N 4435 InChI=1S/C11H10N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5H,3,6-7H2 C10659 cpd07546 MNXM7298 Dictamnine Dictamnine C12H9NO2 199 ModelSEED 0 1 0 null 0 32.1 2.68797 null null null COc1c2ccccc2nc2c1cco2 WIONIXOBNMDJFJ-UHFFFAOYSA-N 4512 InChI=1S/C12H9NO2/c1-14-11-8-4-2-3-5-10(8)13-12-9(11)6-7-15-12/h2-7H,1H3 C10660 cpd07547 MNXM51671 Dubamine Dubamine C16H11NO2 249 ModelSEED 0 1 0 null 0 29.36 3.34861 null null null C1Oc2c(O1)cc(cc2)c1ccc2c(n1)cccc2 VQHLFUQPZRTKIV-UHFFFAOYSA-N 4721 InChI=1S/C16H11NO2/c1-2-4-13-11(3-1)5-7-14(17-13)12-6-8-15-16(9-12)19-10-18-15/h1-9H,10H2 C10661 cpd07548 MNXM51672 Dubinidine Dubinidine C15H17NO4 275 ModelSEED 0 1 0 null 0 -52.76 2.61541 null null null COc1c2C[CH](Oc2nc2c1cccc2)C(CO)(O)C NETGEQWGGLFVRL-UHFFFAOYSA-N 4722 InChI=1S/C15H17NO4/c1-15(18,8-17)12-7-10-13(19-2)9-5-3-4-6-11(9)16-14(10)20-12/h3-6,12,17-18H,7-8H2,1-2H3 C10662 cpd07549 MNXM51795 Echinopsine Echinopsine C10H9NO 159 ModelSEED 0 1 0 null 0 35.43 1.68762 null null null Cn1ccc(=O)c2c1cccc2 CSJAXRKDCCWCSJ-UHFFFAOYSA-N 4749 InChI=1S/C10H9NO/c1-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7H,1H3 C10663 cpd07550 MNXM40064 Acetosyringone Acetosyringone C10H12O4 196 ModelSEED 0 1 0 null 0 -91.14 1.5896 null null null COc1cc(cc(c1O)OC)C(=O)C OJOBTAOGJIWAGB-UHFFFAOYSA-N 2404 InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3 C10664 cpd07551 MNXM51796 Echinorine Echinorine C11H12NO 174 ModelSEED 1 1 0 null 0 42.93 1.74681 null null null COc1cc[n+](c2c1cccc2)C KPTSUNASDHGNQY-UHFFFAOYSA-N 4750 InChI=1S/C11H12NO/c1-12-8-7-11(13-2)9-5-3-4-6-10(9)12/h3-8H,1-2H3/q+1 C10665 cpd07552 MNXM53016 Evoprenine Evoprenine C20H21NO4 339 ModelSEED 0 1 0 null 0 -10.9 3.01176 null null null COc1c(OCC=C(C)C)cc2c(c1O)c(=O)c1c(n2C)cccc1 SKJRDJBAXQXFJY-UHFFFAOYSA-N 4950 InChI=1S/C20H21NO4/c1-12(2)9-10-25-16-11-15-17(19(23)20(16)24-4)18(22)13-7-5-6-8-14(13)21(15)3/h5-9,11,23H,10H2,1-4H3 C10666 cpd07553 MNXM36311 3-Acetyl-6-methoxybenzaldehyde 3-Acetyl-6-methoxybenzaldehyde C10H10O3 178 ModelSEED 0 1 0 null 0 -56.76 1.25175 null null null O=Cc1cc(ccc1OC)C(=O)C WGQVKYPDHREEJU-UHFFFAOYSA-N 27396;1443;19953 InChI=1S/C10H10O3/c1-7(12)8-3-4-10(13-2)9(5-8)6-11/h3-6H,1-2H3 C10667 cpd07554 MNXM53017 Evoxanthidine Evoxanthidine C15H11NO4 269 ModelSEED 0 1 0 null 0 -51.67 4.23777 null null null COc1c2OCOc2cc2c1c(=O)c1c([nH]2)cccc1 HHCAZEOWGVDROC-UHFFFAOYSA-N 4951 InChI=1S/C15H11NO4/c1-18-15-12-10(6-11-14(15)20-7-19-11)16-9-5-3-2-4-8(9)13(12)17/h2-6H,7H2,1H3,(H,16,17) C10668 cpd07555 MNXM40464 Agrimol C Agrimol C C36H41O12 665 ModelSEED -3 1 0 null 0 -288.14 6.51142 null null null CCCC(=O)c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)CCC)OC)c(c(c1O)Cc1c(O)c(C)c(c(c1O)C(=O)CCC)OC)[O-] PFWJPXGNICZIQB-UHFFFAOYSA-J 2516 InChI=1S/C36H44O12/c1-8-11-22(37)25-31(43)20(14-18-28(40)16(4)35(47-6)26(33(18)45)23(38)12-9-2)30(42)21(32(25)44)15-19-29(41)17(5)36(48-7)27(34(19)46)24(39)13-10-3/h40-46H,8-15H2,1-7H3/p-4 C10669 cpd07556 MNXM53018 Evoxine Evoxine C18H21NO6 347 ModelSEED 0 1 0 null 0 -90.39 3.01139 null null null COc1c(OC[CH](C(O)(C)C)O)ccc2c1nc1occc1c2OC FGANMDNHTVJAHL-UHFFFAOYSA-N 4952 InChI=1S/C18H21NO6/c1-18(2,21)13(20)9-25-12-6-5-10-14(16(12)23-4)19-17-11(7-8-24-17)15(10)22-3/h5-8,13,20-21H,9H2,1-4H3 C10670 cpd07557 MNXM40467 Agrimophol Agrimophol C26H33O8 473 ModelSEED -1 1 0 null 0 -195.19 2.93589 null null null CCCC(=O)c1c(O)c(C[C@@]2(C)C(=O)[C-](C)C(=O)/C(=C(\[C@@H](CC)C)/[O-])/C2=O)c(c(c1OC)C)O NQGCBDWQKDAGTK-RYZVSIALSA-L 2518 InChI=1S/C26H34O8/c1-8-10-16(27)17-22(31)15(20(29)13(4)23(17)34-7)11-26(6)24(32)14(5)21(30)18(25(26)33)19(28)12(3)9-2/h12,29-32H,8-11H2,1-7H3/p-2/t12-,26+/m1/s1 C10671 cpd07558 MNXM42835 Aspidin Aspidin C25H31O8 459 ModelSEED -1 1 0 null 0 -191.73 2.95611 null null null CCCC(=O)C1=C([O-])[CH](Cc2c(O)c(C)c(c(c2O)C(=O)CCC)OC)C(=O)C(C1=O)(C)C DCEHSZHMKGBNHS-UHFFFAOYSA-L 2883 InChI=1S/C25H32O8/c1-7-9-15(26)17-20(29)13(19(28)12(3)22(17)33-6)11-14-21(30)18(16(27)10-8-2)24(32)25(4,5)23(14)31/h28-29,31-32H,7-11H2,1-6H3/p-2 C10672 cpd07559 MNXM42836 Aspidinol Aspidinol C12H16O4 224 ModelSEED 0 1 0 null 0 -104.18 1.71088 null null null CCCC(=O)c1c(O)cc(c(c1O)C)OC GJRJTYFSORWKBE-UHFFFAOYSA-N 2884 InChI=1S/C12H16O4/c1-4-5-8(13)11-9(14)6-10(16-3)7(2)12(11)15/h6,14-15H,4-5H2,1-3H3 C10673 cpd07560 MNXM48742 Danielone Danielone C10H12O5 212 ModelSEED 0 1 0 null 0 -127.37 1.58832 null null null OCC(=O)c1cc(OC)c(c(c1)OC)O ZTBAPEIDNUHRNC-UHFFFAOYSA-N HMDB31704 4316 InChI=1S/C10H12O5/c1-14-8-3-6(7(12)5-11)4-9(15-2)10(8)13/h3-4,11,13H,5H2,1-2H3 C10674 cpd07561 MNXM101772 3',4'-Dihydroxyacetophenone 3',4'-Dihydroxyacetophenone C8H8O3 152 ModelSEED 0 1 0 null 0 -80.96 1.10841 null null null CC(=O)c1ccc(c(c1)O)O UCQUAMAQHHEXGD-UHFFFAOYSA-N HMDB29661 19868;1323;69446 InChI=1S/C8H8O3/c1-5(9)6-2-3-7(10)8(11)4-6/h2-4,10-11H,1H3 C10675 cpd07562 MNXM54302 Fagarine Fagarine C13H11NO3 229 ModelSEED 0 1 0 null 0 7.27 2.77796 null null null COc1cccc2c1nc1occc1c2OC KFBCTNNQFGONHB-UHFFFAOYSA-N HMDB30195 10562 InChI=1S/C13H11NO3/c1-15-10-5-3-4-8-11(10)14-13-9(6-7-17-13)12(8)16-2/h3-7H,1-2H3 C10676 cpd07563 MNXM53166 Febrifugine Febrifugine C16H19N3O3 301 ModelSEED 0 1 0 null 0 -19.22 1.98795 null null null O=C(C[C@@H]1[NH2+]CCC[C@H]1O)Cn1cnc2c(c1=O)cccc2 FWVHWDSCPKXMDB-LSDHHAIUSA-O 4994 InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/p+1/t14-,15+/m0/s1 C10677 cpd07564 MNXM53471 Flindersiamine Flindersiamine C14H11NO5 273 ModelSEED 0 1 0 null 0 -59.07 4.30662 null null null COc1c2OCOc2cc2c1nc1occc1c2OC IMJCEVWDXKCHOI-UHFFFAOYSA-N 5093 InChI=1S/C14H11NO5/c1-16-11-7-3-4-18-14(7)15-10-8(11)5-9-12(13(10)17-2)20-6-19-9/h3-5H,6H2,1-2H3 C10678 cpd07565 MNXM53472 Flindersine Flindersine C14H13NO2 227 ModelSEED 0 1 0 null 0 -2.56 2.75719 null null null O=c1[nH]c2ccccc2c2c1C=CC(O2)(C)C PXNMNABLQWUMCX-UHFFFAOYSA-N 5094 InChI=1S/C14H13NO2/c1-14(2)8-7-10-12(17-14)9-5-3-4-6-11(9)15-13(10)16/h3-8H,1-2H3,(H,15,16) C10679 cpd07566 MNXM34170 4-O-Methylphloracetophenone 4-O-Methylphloracetophenone C9H10O4 182 ModelSEED 0 1 0 null 0 -105.79 1.41974 null null null COc1cc(O)c(c(c1)O)C(=O)C GKSGTWUNURZTKD-UHFFFAOYSA-N HMDB29646 28758;19222;831 InChI=1S/C9H10O4/c1-5(10)9-7(11)3-6(13-2)4-8(9)12/h3-4,11-12H,1-2H3 C10680 cpd07567 MNXM54051 Furofoline I Furofoline I C16H11NO3 265 ModelSEED 0 1 0 null 0 -5.66 3.98275 null null null Oc1cc2occc2c2c1c(=O)c1ccccc1n2C ZFFUGPKCSIVPEI-UHFFFAOYSA-N HMDB34319 5197 InChI=1S/C16H11NO3/c1-17-11-5-3-2-4-9(11)16(19)14-12(18)8-13-10(15(14)17)6-7-20-13/h2-8,18H,1H3 C10681 cpd07568 MNXM13453 Matairesinol Matairesinol C20H22O6 358 ModelSEED 0 1 0 null 0 -120.32 2.43465 null null null COc1cc(ccc1O)C[C@H]1C(=O)OC[C@@H]1Cc1ccc(c(c1)OC)O MATGKVZWFZHCLI-LSDHHAIUSA-N HMDB35698;HMDB35789 6698;43819;65005 InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1 C10682 CPD-8912 cpd07569 MNXM54230 Galipine Galipine C20H21NO3 323 ModelSEED 0 1 0 null 0 25.67 2.45594 null null null COc1ccc(cc1OC)CCc1cnc2c(c1OC)cccc2 JOJJOVBSZOUHPU-UHFFFAOYSA-N 5266 InChI=1S/C20H21NO3/c1-22-18-11-9-14(12-19(18)23-2)8-10-15-13-21-17-7-5-4-6-16(17)20(15)24-3/h4-7,9,11-13H,8,10H2,1-3H3 C10683 cpd07570 MNXM34174 2',6'-Dimethoxy-4'-hydroxyacetophenone 2',6'-Dimethoxy-4'-hydroxyacetophenone C10H12O4 196 ModelSEED 0 1 0 null 0 -91.14 1.5896 null null null COc1cc(O)cc(c1C(=O)C)OC AZRTXUQINTVMDW-UHFFFAOYSA-N 27769;19224;833 InChI=1S/C10H12O4/c1-6(11)10-8(13-2)4-7(12)5-9(10)14-3/h4-5,12H,1-3H3 C10684 cpd07571 MNXM55356 Glycobismine A Glycobismine A C37H34N2O6 602 ModelSEED 0 1 0 null 0 -25.34 6.67929 null null null CC(=CCc1c(O)c([C-]2CC(C)(C)Oc3c2c2[nH]c4ccccc4c(c2c(=O)c3)O)c(=O)c2c1n(C)c1c(c2O)cccc1)C MFWOOIANDMHWSJ-UHFFFAOYSA-N 5462 InChI=1S/C37H34N2O6/c1-18(2)14-15-21-32-30(34(42)20-11-7-9-13-24(20)39(32)5)36(44)28(35(21)43)22-17-37(3,4)45-26-16-25(40)29-31(27(22)26)38-23-12-8-6-10-19(23)33(29)41/h6-14,16,22,40,43-44H,15,17H2,1-5H3,(H,38,41) C10685 cpd07572 MNXM55400 Glycoperine Glycoperine C19H21NO8 391 ModelSEED 0 1 0 null 0 -154.46 3.54288 null null null COc1c(ccc2c1nc1occc1c2OC)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O KJOKSAQCWDHTOL-QTOAMZBASA-N 5479 InChI=1S/C19H21NO8/c1-8-13(21)14(22)15(23)19(27-8)28-11-5-4-9-12(17(11)25-3)20-18-10(6-7-26-18)16(9)24-2/h4-8,13-15,19,21-23H,1-3H3/t8-,13-,14+,15+,19-/m0/s1 C10686 cpd07573 MNXM55402 Glycophymoline Glycophymoline C16H14N2O 250 ModelSEED 0 1 0 null 0 69.42 2.31061 null null null COc1nc(Cc2ccccc2)nc2c1cccc2 IYFCZALHGYMIIU-UHFFFAOYSA-N 5480 InChI=1S/C16H14N2O/c1-19-16-13-9-5-6-10-14(13)17-15(18-16)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3 C10687 cpd07574 MNXM55413 Glycosminine Glycosminine C15H12N2O 236 ModelSEED 0 1 0 null 0 42.58 2.05377 null null null O=c1[nH]c(Cc2ccccc2)nc2c1cccc2 ZDUVLDCZFKNYHH-UHFFFAOYSA-N HMDB33122 5497 InChI=1S/C15H12N2O/c18-15-12-8-4-5-9-13(12)16-14(17-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17,18) C10688 cpd07575 MNXM55669 Graveoline Graveoline C17H13NO3 279 ModelSEED 0 1 0 null 0 -0.89 3.37599 null null null Cn1c(cc(=O)c2c1cccc2)c1ccc2c(c1)OCO2 COBBNRKBTCBWQP-UHFFFAOYSA-N HMDB33480 5541 InChI=1S/C17H13NO3/c1-18-13-5-3-2-4-12(13)15(19)9-14(18)11-6-7-16-17(8-11)21-10-20-16/h2-9H,10H2,1H3 C10689 cpd07576 MNXM61304 Megaphone Megaphone C22H30O6 390 ModelSEED 0 1 0 null 0 -82.98 2.37741 null null null C=CCC1(C[C@@H](OC)C=CC1=O)[C@@H]([C@H](c1cc(OC)c(c(c1)OC)OC)O)C JCRROBQLLRCCAV-SQKDIAQBSA-N 6720 InChI=1S/C22H30O6/c1-7-10-22(13-16(25-3)8-9-19(22)23)14(2)20(24)15-11-17(26-4)21(28-6)18(12-15)27-5/h7-9,11-12,14,16,20,24H,1,10,13H2,2-6H3/t14-,16+,20-,22-/m1/s1 C10690 cpd07577 MNXM55916 Haplodimerine Haplodimerine C28H26N2O6 486 ModelSEED 0 1 0 null 0 -36.79 5.99552 null null null COc1c2c(O[C@@H]3[C@H]2[C@H]2[C@@H]3C(C)(C)Oc3c2c(=O)[nH]c2c3cccc2)nc2c1ccc(c2OC)OC ZTSCGHFGGQONGE-XHFAZCCNSA-N 5617 InChI=1S/C28H26N2O6/c1-28(2)20-16(18-23(36-28)12-8-6-7-9-14(12)29-26(18)31)17-19-22(33-4)13-10-11-15(32-3)24(34-5)21(13)30-27(19)35-25(17)20/h6-11,16-17,20,25H,1-5H3,(H,29,31)/t16-,17+,20+,25-/m1/s1 C10691 cpd07578 MNXM55921 Haplophyllidine Haplophyllidine C18H23NO4 317 ModelSEED 0 1 0 null 0 5.08 4.04196 null null null CO[C@@]1(CC=C(C)C)[C@H](O)CCc2c1nc1occc1c2OC RNZIQNGNLJSLHV-KDOFPFPSSA-N 5618 InChI=1S/C18H23NO4/c1-11(2)7-9-18(22-4)14(20)6-5-12-15(21-3)13-8-10-23-17(13)19-16(12)18/h7-8,10,14,20H,5-6,9H2,1-4H3/t14-,18+/m1/s1 C10692 cpd07579 MNXM53361 Filicin Filicin C36H41O12 665 ModelSEED -3 1 0 null 0 -283.6 5.02545 null null null CCC/C(=C\1/C(=O)[C-](Cc2c(O)c(CC3=C(O)C(C(=O)C(=C3[O-])C(=O)CCC)(C)C)c(c(c2O)C(=O)CCC)O)C(=O)C(C1=O)(C)C)/[O-] CBJLTLWLKQTVHD-UHFFFAOYSA-J 5060 InChI=1S/C36H44O12/c1-8-11-20(37)23-27(41)16(14-18-29(43)24(21(38)12-9-2)33(47)35(4,5)31(18)45)26(40)17(28(23)42)15-19-30(44)25(22(39)13-10-3)34(48)36(6,7)32(19)46/h40-42,45-48H,8-15H2,1-7H3/p-4 C10693 cpd07580 MNXM55923 Haplopine Haplopine C13H11NO4 245 ModelSEED 0 1 0 null 0 -32.21 2.81532 null null null COc1c(=O)ccc2c1[nH]c1occc1c2OC LJKPBWHZRNQEMO-UHFFFAOYSA-N 5620 InChI=1S/C13H11NO4/c1-16-11-7-3-4-9(15)12(17-2)10(7)14-13-8(11)5-6-18-13/h3-6,15H,1-2H3 C10694 cpd07581 MNXM18572 Humulone Humulone C21H29O5 361 ModelSEED -1 1 0 null 0 -83.21 2.26015 null null null CC(=CC[CH]1C(=O)C(=C([C@@](C1=O)(O)CC=C(C)C)[O-])C(=O)CC(C)C)C VMSLCPKYRPDHLN-OAQYLSRUSA-L 5769 InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3/p-2/t21-/m1/s1 C10695 CPD-7106 cpd07582 MNXM56805 Hydroquinidine Hydroquinidine C20H27N2O2 327 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[C@H]1C[NH+]2CC[CH]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O LJOQGZACKSYWCH-NBGVHYBESA-O 5792 InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/p+1/t13-,14?,19+,20-/m0/s1 C10696 cpd07583 MNXM57912 Isodictamnine Isodictamnine C12H9NO2 199 ModelSEED 0 1 0 null 0 30.28 2.63668 null null null Cn1c2ccccc2c(=O)c2c1occ2 FUVCJKNEOUWLPI-UHFFFAOYSA-N 6001 InChI=1S/C12H9NO2/c1-13-10-5-3-2-4-8(10)11(14)9-6-7-15-12(9)13/h2-7H,1H3 C10697 cpd07584 MNXM57933 Isofebrifugine Isofebrifugine C16H19N3O3 301 ModelSEED 0 1 0 null 0 -23.17 2.7485 null null null O=c1n(cnc2c1cccc2)CC1(O)O[C@@H]2[C@H](C1)[NH2+]CCC2 YLYLCQRQSRDSQR-ADTLFGHVSA-O 6008 InChI=1S/C16H19N3O3/c20-15-11-4-1-2-5-12(11)18-10-19(15)9-16(21)8-13-14(22-16)6-3-7-17-13/h1-2,4-5,10,13-14,17,21H,3,6-9H2/p+1/t13-,14-,16?/m0/s1 C10698 cpd07585 MNXM58519 Japonine Japonine C18H17NO3 295 ModelSEED 0 1 0 null 0 17.01 2.30761 null null null COc1c(c2ccccc2)n(C)c2c(c1=O)cc(cc2)OC XTBMLWZKNWXUHV-UHFFFAOYSA-N 6082 InChI=1S/C18H17NO3/c1-19-15-10-9-13(21-2)11-14(15)17(20)18(22-3)16(19)12-7-5-4-6-8-12/h4-11H,1-3H3 C10699 cpd07586 MNXM2614 4'-Hydroxyacetophenone 4'-Hydroxyacetophenone C8H8O2 136 ModelSEED 0 1 0 null 0 -41.48 0.912281 null null null CC(=O)c1ccc(cc1)O TXFPEBPIARQUIG-UHFFFAOYSA-N 28032;1732;20257;40495 InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3 C10700 CPD-10598 cpd07587 MNXM59154 Kokusaginine Kokusaginine C14H13NO4 259 ModelSEED 0 1 0 null 0 -17.56 2.96679 null null null COc1cc2c(cc1OC)nc1c(c2OC)cco1 JBRXRVFXQIKPEA-UHFFFAOYSA-N 6142 InChI=1S/C14H13NO4/c1-16-11-6-9-10(7-12(11)17-2)15-14-8(4-5-19-14)13(9)18-3/h4-7H,1-3H3 C10701 cpd07588 MNXM37017 4'-Hydroxy-3'-prenylacetophenone 4'-Hydroxy-3'-prenylacetophenone C13H16O2 204 ModelSEED 0 1 0 null 0 -16.64 1.22373 null null null CC(=CCc1cc(ccc1O)C(=O)C)C QJAPFSSVKIZTMR-UHFFFAOYSA-N HMDB30770 28242;1731;20255 InChI=1S/C13H16O2/c1-9(2)4-5-12-8-11(10(3)14)6-7-13(12)15/h4,6-8,15H,5H2,1-3H3 C10702 cpd07589 MNXM59871 Leiokinine A Leiokinine A C14H17NO2 231 ModelSEED 0 1 0 null 0 14.65 1.82241 null null null CCCc1c(OC)c(=O)c2c(n1C)cccc2 GEGKYZYCKNLWLI-UHFFFAOYSA-N 6404 InChI=1S/C14H17NO2/c1-4-7-12-14(17-3)13(16)10-8-5-6-9-11(10)15(12)2/h5-6,8-9H,4,7H2,1-3H3 C10703 cpd07590 MNXM41336 alpha-Kosin alpha-Kosin C25H31O8 459 ModelSEED -1 1 0 null 0 -197.62 4.12436 null null null COc1c(C)c([O-])c(c(c1C(=O)C(C)C)O)Cc1c(O)c(C)c(c(c1O)C(=O)C(C)C)OC KPKGKOASFCAMGD-UHFFFAOYSA-L 10285 InChI=1S/C25H32O8/c1-10(2)18(26)16-22(30)14(20(28)12(5)24(16)32-7)9-15-21(29)13(6)25(33-8)17(23(15)31)19(27)11(3)4/h10-11,28-31H,9H2,1-8H3/p-2 C10704 cpd07591 MNXM59876 Lemobiline Lemobiline C15H17NO2 243 ModelSEED 0 1 0 null 0 16.37 2.62584 null null null Cn1c2ccccc2c(=O)c2c1OC([CH]2C)(C)C BXTFNWWMVUHWQA-UHFFFAOYSA-N 6406 InChI=1S/C15H17NO2/c1-9-12-13(17)10-7-5-6-8-11(10)16(4)14(12)18-15(9,2)3/h5-9H,1-4H3 C10705 cpd07592 MNXM60510 Lupulone Lupulone C26H37O4 413 ModelSEED -1 1 0 null 0 -18.89 2.5527 null null null CC(=CC[CH]1C(=O)C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)[O-])C(=O)CC(C)C)C LSDULPZJLTZEFD-UHFFFAOYSA-M HMDB30041 134343;6574 InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28-29H,10,13-15H2,1-8H3/p-1 C10706 CPD-7110 cpd07593 MNXM64378 Neoisostegane Neoisostegane C23H26O7 414 ModelSEED 0 1 0 null 0 -113.89 4.07189 null null null COc1cc2C[C@H]3COC(=O)[C@@H]3Cc3c(c2cc1OC)cc(OC)c(c3OC)OC UAFHDDGMOVOBAW-DZGCQCFKSA-N 7505 InChI=1S/C23H26O7/c1-25-18-7-12-6-13-11-30-23(24)15(13)8-17-16(14(12)9-19(18)26-2)10-20(27-3)22(29-5)21(17)28-4/h7,9-10,13,15H,6,8,11H2,1-5H3/t13-,15+/m0/s1 C10707 cpd07594 MNXM61000 Mallotophenone Mallotophenone C21H23O8 403 ModelSEED -1 1 0 null 0 -200.48 4.07235 null null null COc1c(Cc2c(OC)c(C)c(c(c2O)C(=O)C)O)c(O)c(c(c1C)O)C(=O)C JXSPGOIAWPYMGS-UHFFFAOYSA-M 6657 InChI=1S/C21H24O8/c1-8-16(24)14(10(3)22)18(26)12(20(8)28-5)7-13-19(27)15(11(4)23)17(25)9(2)21(13)29-6/h24-27H,7H2,1-6H3/p-1 C10708 cpd07595 MNXM62619 Multifidol Multifidol C11H14O4 210 ModelSEED 0 1 0 null 0 -117.39 1.39989 null null null CC[CH](C(=O)c1c(O)cc(cc1O)O)C ASABIRFQGVWRDC-UHFFFAOYSA-N 134326;7020 InChI=1S/C11H14O4/c1-3-6(2)11(15)10-8(13)4-7(12)5-9(10)14/h4-6,12-14H,3H2,1-2H3 C10709 cpd07596 MNXM60466 Lunacridine Lunacridine C17H23NO4 305 ModelSEED 0 1 0 null 0 -64.36 2.04395 null null null COc1c(C[C@H](C(C)C)O)c(=O)n(c2c1cccc2OC)C VRMGQDHQTYUISY-CYBMUJFWSA-N 6563 InChI=1S/C17H23NO4/c1-10(2)13(19)9-12-16(22-5)11-7-6-8-14(21-4)15(11)18(3)17(12)20/h6-8,10,13,19H,9H2,1-5H3/t13-/m1/s1 C10710 cpd07597 MNXM60467 Lunacrine Lunacrine C16H19NO3 273 ModelSEED 0 1 0 null 0 -3.72 2.6318 null null null COc1cccc2c1n(C)c1c(c2=O)C[C@@H](O1)C(C)C FMEKJMQGMONLTQ-CYBMUJFWSA-N 6564 InChI=1S/C16H19NO3/c1-9(2)13-8-11-15(18)10-6-5-7-12(19-4)14(10)17(3)16(11)20-13/h5-7,9,13H,8H2,1-4H3/t13-/m1/s1 C10711 cpd07598 MNXM107527 Paeonol Paeonol C9H10O3 166 ModelSEED 0 1 0 null 0 -66.31 1.17604 null null null COc1ccc(c(c1)O)C(=O)C UILPJVPSNHJFIK-UHFFFAOYSA-N 69581;7890 InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3 C10712 cpd07599 MNXM60468 Lunamarine Lunamarine C18H15NO4 309 ModelSEED 0 1 0 null 0 -25.72 3.41045 null null null COc1ccc2c(c1)n(C)c(cc2=O)c1ccc2c(c1)OCO2 GOMVNCXQVLUIGA-UHFFFAOYSA-N 6565 InChI=1S/C18H15NO4/c1-19-14(11-3-6-17-18(7-11)23-10-22-17)9-16(20)13-5-4-12(21-2)8-15(13)19/h3-9H,10H2,1-2H3 C10713 cpd07600 MNXM60902 Maculine Maculine C13H9NO4 243 ModelSEED 0 1 0 null 0 -34.24 4.23963 null null null COc1c2cc3OCOc3cc2nc2c1cco2 VPNYHHBCMOYPCJ-UHFFFAOYSA-N 6629 InChI=1S/C13H9NO4/c1-15-12-7-2-3-16-13(7)14-9-5-11-10(4-8(9)12)17-6-18-11/h2-5H,6H2,1H3 C10714 cpd07601 MNXM67478 Paeonolide Paeonolide C20H28O12 460 ModelSEED 0 1 0 null 0 -345.05 3.22067 null null null COc1ccc(c(c1)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C(=O)C IDZZECHGWAZTIB-NYBIBFQCSA-N 7891 InChI=1S/C20H28O12/c1-8(21)10-4-3-9(28-2)5-12(10)31-20-18(27)16(25)15(24)13(32-20)7-30-19-17(26)14(23)11(22)6-29-19/h3-5,11,13-20,22-27H,6-7H2,1-2H3/t11-,13+,14-,15+,16-,17+,18+,19-,20+/m0/s1 C10715 cpd07602 MNXM60903 Maculosidine Maculosidine C14H13NO4 259 ModelSEED 0 1 0 null 0 -17.56 2.96679 null null null COc1cc(OC)c2c(c1)c(OC)c1c(n2)occ1 SHAVHFJCSQWTFF-UHFFFAOYSA-N 6630 InChI=1S/C14H13NO4/c1-16-8-6-10-12(11(7-8)17-2)15-14-9(4-5-19-14)13(10)18-3/h4-7H,1-3H3 C10716 cpd07603 MNXM67479 Paeonoside Paeonoside C15H20O8 328 ModelSEED 0 1 0 null 0 -224.79 2.0269 null null null OC[C@H]1O[C@@H](Oc2cc(OC)ccc2C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O AVIUTYMRHHBXPB-UXXRCYHCSA-N HMDB37433 7892 InChI=1S/C15H20O8/c1-7(17)9-4-3-8(21-2)5-10(9)22-15-14(20)13(19)12(18)11(6-16)23-15/h3-5,11-16,18-20H,6H2,1-2H3/t11-,12-,13+,14-,15-/m1/s1 C10717 cpd07604 MNXM60905 Maculosine Maculosine C17H17NO6 331 ModelSEED 0 1 0 null 0 -107.07 4.26539 null null null O[CH](C(O)(C)C)COc1c2ccoc2nc2c1cc1OCOc1c2 WRQKGGQCQJIVGY-UHFFFAOYSA-N 6632 InChI=1S/C17H17NO6/c1-17(2,20)14(19)7-22-15-9-3-4-21-16(9)18-11-6-13-12(5-10(11)15)23-8-24-13/h3-6,14,19-20H,7-8H2,1-2H3 C10718 cpd07605 MNXM64924 Nordihydroguaiaretic acid Nordihydroguaiaretic acid C18H22O4 302 ModelSEED 0 1 0 null 0 -88.62 2.16305 null null null C[CH]([CH](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O HCZKYJDFEPMADG-UHFFFAOYSA-N HMDB12270 7625 InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3 C10719 CPD-7661 cpd07606 MNXM76553 Picein Picein C14H18O7 298 ModelSEED 0 1 0 null 0 -199.96 1.79571 null null null OC[C@H]1O[C@@H](Oc2ccc(cc2)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O GOZCEKPKECLKNO-RKQHYHRCSA-N 8199 InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1 C10720 cpd07607 MNXM81127 Rottlerin Rottlerin C30H27O8 515 ModelSEED -1 1 0 null 0 -155.14 4.25138 null null null O=C(c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)O)c(c2c1OC(C)(C)C=C2)[O-])/C=C/c1ccccc1 DEZFNHCVIZBHBI-ZHACJKMWSA-L 8899;92065 InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/p-2/b11-10+ C10721 cpd07608 MNXM12228 Melicopicine Melicopicine C18H19NO5 329 ModelSEED 0 1 0 null 0 -47.55 3.38262 null null null COc1c(OC)c(OC)c2c(c1OC)n(C)c1c(c2=O)cccc1 URPVDDXMEZAEJY-UHFFFAOYSA-N 6734 InChI=1S/C18H19NO5/c1-19-11-9-7-6-8-10(11)14(20)12-13(19)16(22-3)18(24-5)17(23-4)15(12)21-2/h6-9H,1-5H3 C10722 cpd07609 MNXM87895 Tricyclodehydroisohumulone Tricyclodehydroisohumulone C21H27O5 359 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(CC(=O)C1=C([O-])[C@]23[C@](C1=O)(O)C(=O)C[C@@H]3C([C@H](C2)C(=C)C)(C)C)C FZQFCXBBPNGZEI-QZHPCCELSA-M HMDB30165 9698 InChI=1S/C21H28O5/c1-10(2)7-13(22)16-17(24)20-9-12(11(3)4)19(5,6)14(20)8-15(23)21(20,26)18(16)25/h10,12,14,25-26H,3,7-9H2,1-2,4-6H3/p-1/t12-,14-,20+,21+/m1/s1 C10723 cpd07610 MNXM61342 Melicopine Melicopine C17H15NO5 313 ModelSEED 0 1 0 null 0 -64.23 4.33165 null null null COc1c(OC)c2OCOc2c2c1c(=O)c1c(n2C)cccc1 PEWWLIQAXYMMAN-UHFFFAOYSA-N 6735 InChI=1S/C17H15NO5/c1-18-10-7-5-4-6-9(10)13(19)11-12(18)15-17(23-8-22-15)16(21-3)14(11)20-2/h4-7H,8H2,1-3H3 C10724 cpd07611 MNXM588175 Nortrachelogenin Nortrachelogenin C20H22O7 374 ModelSEED 0 1 0 null 0 -159.49 2.45832 null null null COc1cc(ccc1O)C[C@H]1COC(=O)[C@]1(O)Cc1ccc(c(c1)OC)O ZITBJWXLODLDRH-XOBRGWDASA-N 7639 InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3/t14-,20-/m0/s1 C10725 cpd07612 MNXM89163 Xanthoxylin Xanthoxylin C10H12O4 196 ModelSEED 0 1 0 null 0 -91.14 1.5896 null null null COc1cc(OC)cc(c1C(=O)C)O FBUBVLUPUDBFME-UHFFFAOYSA-N HMDB29645 10070 InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3 C10726 cpd07613 MNXM61365 Melochinone Melochinone C22H21NO2 331 ModelSEED 0 1 0 null 0 54.48 3.21099 null null null COc1c(C)[nH]c2c(c1=O)c1CCCC=C(c1cc2)c1ccccc1 DNBWHNVLJOVDJI-UHFFFAOYSA-N 6738 InChI=1S/C22H21NO2/c1-14-22(25-2)21(24)20-18-11-7-6-10-16(15-8-4-3-5-9-15)17(18)12-13-19(20)23-14/h3-5,8-10,12-13H,6-7,11H2,1-2H3,(H,23,24) C10727 cpd07614 MNXM65900 Otobain Otobain C20H20O4 324 ModelSEED 0 1 0 null 0 -57.42 5.28208 null null null C[C@H]1Cc2ccc3c(c2[C@H]([C@@H]1C)c1ccc2c(c1)OCO2)OCO3 HTUIKPYRGODLDO-VNBZBWLYSA-N 7803 InChI=1S/C20H20O4/c1-11-7-13-4-6-16-20(24-10-22-16)19(13)18(12(11)2)14-3-5-15-17(8-14)23-9-21-15/h3-6,8,11-12,18H,7,9-10H2,1-2H3/t11-,12+,18+/m0/s1 C10728 cpd07615 MNXM41577 alpha-Peltatin alpha-Peltatin C21H20O8 400 ModelSEED 0 1 0 null 0 -184.7 4.02488 null null null COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2O JGGWNGRBXJWAOC-HKJPBSJPSA-N 10324 InChI=1S/C21H20O8/c1-25-13-4-9(5-14(26-2)19(13)23)16-11-6-15-20(29-8-28-15)18(22)12(11)3-10-7-27-21(24)17(10)16/h4-6,10,16-17,22-23H,3,7-8H2,1-2H3/t10-,16+,17-/m0/s1 C10729 cpd07616 MNXM13301 beta-Peltatin A methyl ether beta-Peltatin A methyl ether C23H24O8 428 ModelSEED 0 1 0 null 0 -155.4 4.27508 null null null COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2OC BFKORKXLSJUYSS-RQUSPXKASA-N 10437 InChI=1S/C23H24O8/c1-25-15-6-11(7-16(26-2)21(15)28-4)18-13-8-17-22(31-10-30-17)20(27-3)14(13)5-12-9-29-23(24)19(12)18/h6-8,12,18-19H,5,9-10H2,1-4H3/t12-,18+,19-/m0/s1 C10730 CPD-8961 cpd07617 MNXM63866 N-Methylflindersine N-Methylflindersine C15H15NO2 241 ModelSEED 0 1 0 null 0 9.71 2.78553 null null null Cn1c(=O)c2C=CC(Oc2c2c1cccc2)(C)C RJZFGBNKPOVCHQ-UHFFFAOYSA-N 7315 InChI=1S/C15H15NO2/c1-15(2)9-8-11-13(18-15)10-6-4-5-7-12(10)16(3)14(11)17/h4-9H,1-3H3 C10731 cpd07618 MNXM65179 O-Methylptelefolonium O-Methylptelefolonium C18H22NO4 316 ModelSEED 1 1 0 null 0 0.09 2.96453 null null null COc1c2C[CH](Oc2[n+](c2c1cc(OC)cc2OC)C)C(=C)C GZDGTOJAUNXBGU-UHFFFAOYSA-N 7687 InChI=1S/C18H22NO4/c1-10(2)14-9-13-17(22-6)12-7-11(20-4)8-15(21-5)16(12)19(3)18(13)23-14/h7-8,14H,1,9H2,2-6H3/q+1 C10732 cpd07619 MNXM7625 Vasicine Vasicine C11H13N2O 189 ModelSEED 1 1 0 null 0 39.61 2.34382 null null null O[C@@H]1CCN2C1=[NH+]c1ccccc1C2 YIICVSCAKJMMDJ-SNVBAGLBSA-O 7949 InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2/p+1/t10-/m1/s1 C10733 cpd07620 MNXM79653 Pteleatine Pteleatine C16H19NO4 289 ModelSEED 0 1 0 null 0 -41.63 2.80734 null null null COc1c2C[C@@H](Oc2[n+](c2c1cccc2[O-])C)C(O)(C)C LLOFHMBKWRXUBL-GFCCVEGCSA-N 8625 InChI=1S/C16H19NO4/c1-16(2,19)12-8-10-14(20-4)9-6-5-7-11(18)13(9)17(3)15(10)21-12/h5-7,12,19H,8H2,1-4H3/t12-/m1/s1 C10734 cpd07621 MNXM80879 Ribalinium Ribalinium C16H20NO4 290 ModelSEED 1 1 0 null 0 -50.33 2.6564 null null null COc1c2C[C@@H](Oc2[n+](c2c1cc([O-])cc2)C)C(O)(C)C RUZDYQSFFIVRRP-CYBMUJFWSA-O HMDB33346 8839 InChI=1S/C16H19NO4/c1-16(2,19)13-8-11-14(20-4)10-7-9(18)5-6-12(10)17(3)15(11)21-13/h5-7,13,19H,8H2,1-4H3/p+1/t13-/m1/s1 C10735 cpd07622 MNXM81052 Robustine Robustine C12H9NO3 215 ModelSEED 0 1 0 null 0 -7.38 2.68289 null null null COc1c2cccc(c2nc2c1cco2)O VGVNNMLKTSWBAR-UHFFFAOYSA-N 8883 InChI=1S/C12H9NO3/c1-15-11-7-3-2-4-9(14)10(7)13-12-8(11)5-6-16-12/h2-6,14H,1H3 C10736 cpd07623 MNXM75221 Phrymarolin I Phrymarolin I C24H24O11 488 ModelSEED 0 1 0 null 0 -279.74 7.05753 null null null COc1cc2OCOc2cc1O[C@@H]1OC[C@H]2[C@@]1(CO[C@@H]2c1cc2OCOc2cc1OC)OC(=O)C ZGBQEJGNORPNKC-PDLWQGAHSA-N 8173 InChI=1S/C24H24O11/c1-12(25)35-24-9-29-22(13-4-17-18(31-10-30-17)5-15(13)26-2)14(24)8-28-23(24)34-21-7-20-19(32-11-33-20)6-16(21)27-3/h4-7,14,22-23H,8-11H2,1-3H3/t14-,22-,23+,24-/m1/s1 C10737 cpd07624 MNXM12903 Rutacridone Rutacridone C19H17NO3 307 ModelSEED 0 1 0 null 0 6.31 3.9749 null null null CC(=C)[CH]1Oc2c(C1)c1c(c(c2)O)c(=O)c2c(n1C)cccc2 FHAGACMCMQYSNX-UHFFFAOYSA-N HMDB33852 8917 InChI=1S/C19H17NO3/c1-10(2)15-8-12-16(23-15)9-14(21)17-18(12)20(3)13-7-5-4-6-11(13)19(17)22/h4-7,9,15,21H,1,8H2,2-3H3 C10738 cpd07625 MNXM81189 Rutacridone epoxide Rutacridone epoxide C19H17NO4 323 ModelSEED 0 1 0 null 0 -28.11 4.55863 null null null Oc1cc2O[CH](Cc2c2c1c(=O)c1c(n2C)cccc1)C1(C)CO1 YXQGLAPCZDYVLL-UHFFFAOYSA-N HMDB33853 8918 InChI=1S/C19H17NO4/c1-19(9-23-19)15-7-11-14(24-15)8-13(21)16-17(11)20(2)12-6-4-3-5-10(12)18(16)22/h3-6,8,15,21H,7,9H2,1-2H3 C10739 cpd07626 MNXM12944 Skimmianine Skimmianine C14H13NO4 259 ModelSEED 0 1 0 null 0 -17.56 2.96679 null null null COc1ccc2c(c1OC)nc1c(c2OC)cco1 SLSIBLKBHNKZTB-UHFFFAOYSA-N 9172 InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3 C10740 cpd07627 MNXM83197 Swietenidin B Swietenidin B C11H11NO3 205 ModelSEED 0 1 0 null 0 -41.63 1.93818 null null null COc1c(OC)c(=O)[nH]c2c1cccc2 SZUBEJQEEOURQH-UHFFFAOYSA-N 9373 InChI=1S/C11H11NO3/c1-14-9-7-5-3-4-6-8(7)12-11(13)10(9)15-2/h3-6H,1-2H3,(H,12,13) C10741 cpd07628 MNXM88239 Tryptanthrine Tryptanthrine C15H8N2O2 248 ModelSEED 0 1 0 null 0 33.47 3.22907 null null null O=C1c2nc3ccccc3c(=O)n2c2c1cccc2 VQQVWGVXDIPORV-UHFFFAOYSA-N 9768 InChI=1S/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H C10742 cpd07629 MNXM88738 Vasicinol Vasicinol C11H13N2O2 205 ModelSEED 1 1 0 null 0 0.13 2.34477 null null null [O-]c1ccc2c(c1)CN1C(=[NH+]2)[C@H](CC1)O WEFMOGRHGUPGMA-JTQLQIEISA-N 9935 InChI=1S/C11H12N2O2/c14-8-1-2-9-7(5-8)6-13-4-3-10(15)11(13)12-9/h1-2,5,10,14-15H,3-4,6H2/t10-/m0/s1 C10743 cpd07630 MNXM88739 Vasicinone Vasicinone C11H10N2O2 202 ModelSEED 0 1 0 null 0 4.58 2.13937 null null null O[C@H]1CCn2c1nc1ccccc1c2=O SDIVYZXRQHWCKF-VIFPVBQESA-N 9936 InChI=1S/C11H10N2O2/c14-9-5-6-13-10(9)12-8-4-2-1-3-7(8)11(13)15/h1-4,9,14H,5-6H2/t9-/m0/s1 C10744 cpd07631 MNXM88783 Veprisinium Veprisinium C18H24NO5 334 ModelSEED 1 1 0 null 0 -60.51 2.96163 null null null COc1c2C[C@H](Oc2[n+](c2c1ccc(c2OC)OC)C)C(O)(C)C JMTFDAITMMIATI-ZDUSSCGKSA-N 9946 InChI=1S/C18H24NO5/c1-18(2,20)13-9-11-15(22-5)10-7-8-12(21-4)16(23-6)14(10)19(3)17(11)24-13/h7-8,13,20H,9H2,1-6H3/q+1/t13-/m0/s1 C10745 cpd07632 MNXM75256 Phyllanthin Phyllanthin C24H34O6 418 ModelSEED 0 1 0 null 0 -73.18 3.30003 null null null COC[C@H]([C@H](Cc1ccc(c(c1)OC)OC)COC)Cc1ccc(c(c1)OC)OC KFLQGJQSLUYUBF-WOJBJXKFSA-N 8177 InChI=1S/C24H34O6/c1-25-15-19(11-17-7-9-21(27-3)23(13-17)29-5)20(16-26-2)12-18-8-10-22(28-4)24(14-18)30-6/h7-10,13-14,19-20H,11-12,15-16H2,1-6H3/t19-,20-/m1/s1 C10746 cpd07633 MNXM40538 Albine Albine C14H20N2O 232 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC[C@H]1[NH2+]C[C@@H]2C[C@H]1[C@H]1CC(=O)C=CN1C2 QJVOZXGJOGJKPT-FMKGYKFTSA-O 2547 InChI=1S/C14H20N2O/c1-2-3-13-12-6-10(8-15-13)9-16-5-4-11(17)7-14(12)16/h2,4-5,10,12-15H,1,3,6-9H2/p+1/t10-,12-,13-,14-/m1/s1 C10747 cpd07634 MNXM40897 Aloperine Aloperine C15H24N2 232 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C1CC[C@H]2[NH+](C1)C[C@H]1C[C@@H]2C=C2[C@H]1[NH2+]CCC2 SKOLRLSBMUGVOY-BYNSBNAKSA-P 2609 InChI=1S/C15H24N2/c1-2-7-17-10-13-9-12(14(17)5-1)8-11-4-3-6-16-15(11)13/h8,12-16H,1-7,9-10H2/p+2/t12-,13-,14+,15+/m0/s1 C10748 cpd07635 MNXM41919 Oxymatrine Oxymatrine C15H24N2O2 264 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CCC[C@H]2N1C[C@@H]1CCCN3(=O)[C@@H]1[C@@H]2CCC3 XVPBINOPNYFXID-LHDUFFHYSA-N 2672 InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-,17?/m0/s1 C10749 cpd07636 MNXM42026 Anagyrine Anagyrine C15H20N2O 244 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1cccc2n1C[C@@H]1C[C@H]2C[NH+]2[C@@H]1CCCC2 FQEQMASDZFXSJI-YNEHKIRRSA-O 2699 InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/p+1/t11-,12+,13+/m0/s1 C10750 cpd07637 MNXM42111 Angustifoline Angustifoline C14H22N2O 234 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC[C@@H]1[NH2+]C[C@H]2C[C@@H]1CN1[C@@H]2CCCC1=O VTIPIBIDDZPDAV-MROQNXINSA-O 2724 InChI=1S/C14H22N2O/c1-2-4-12-11-7-10(8-15-12)13-5-3-6-14(17)16(13)9-11/h2,10-13,15H,1,3-9H2/p+1/t10-,11+,12+,13-/m1/s1 C10751 cpd07638 MNXM42314 Aphylline Aphylline C15H24N2O 248 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1N2CCCC[C@@H]2[C@@H]2C[C@H]1[C@@H]1CCCC[NH+]1C2 YQMWQSMYVPLYDI-SYQHCUMBSA-O 2767 InChI=1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/p+1/t11-,12-,13-,14+/m1/s1 C10752 cpd07639 MNXM42565 Argentine Argentine C23H26N4O3 406 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1 AILDTIZEPVHXBF-XSLAGTTESA-N 2819 InChI=1S/C23H26N4O3/c28-21-5-1-3-19-17-7-15(11-26(19)21)9-24(13-17)23(30)25-10-16-8-18(14-25)20-4-2-6-22(29)27(20)12-16/h1-6,15-18H,7-14H2/t15-,16-,17-,18-/m0/s1 C10753 cpd07640 MNXM42584 Argyrolobine Argyrolobine C15H22N2O2 262 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1CCC=C2N1C(=O)[C@H]1C[C@@H]2C[NH+]2[C@H]1CCCC2 JHXYFYGGFKMUPN-SOUXNPJUSA-O 2820 InChI=1S/C15H22N2O2/c18-14-6-3-5-12-10-8-11(15(19)17(12)14)13-4-1-2-7-16(13)9-10/h5,10-11,13-14,18H,1-4,6-9H2/p+1/t10-,11-,13+,14?/m1/s1 C10754 cpd07641 MNXM43311 Baptifoline Baptifoline C15H20N2O2 260 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[NH+]2[C@H](C1)[C@H]1C[C@@H](C2)c2n(C1)c(=O)ccc2 AOOCSKCGZYCEJX-KZVDOYCCSA-O HMDB33481 2990 InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/p+1/t10-,11+,12-,14+/m0/s1 C10755 cpd07642 MNXM45159 Cadiamine Cadiamine C15H26N2O3 282 ModelSEED 0 1 0 null 0 -59.8 2.65114 null null null OC[CH]1C[CH](C[NH+]2[CH]1C[CH](O)CC2)[CH]1CCCC(=O)N1 XFWSJSOEWSRENH-UHFFFAOYSA-O 3289 InChI=1S/C15H26N2O3/c18-9-11-6-10(13-2-1-3-15(20)16-13)8-17-5-4-12(19)7-14(11)17/h10-14,18-19H,1-9H2,(H,16,20)/p+1 C10756 cpd07643 MNXM527162 Hoe 933 Hoe 933 C20H27N3O3 357 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CCC[C@H]2N1C[C@H]1C[C@@H]2C[NH+]2[C@H]1C[C@H](CC2)OC(=O)c1ccc[nH]1 YFRYJFMFQOBOSY-CMQLYVPTSA-O InChI=1S/C20H27N3O3/c24-19-5-1-4-17-13-9-14(12-23(17)19)18-10-15(6-8-22(18)11-13)26-20(25)16-3-2-7-21-16/h2-3,7,13-15,17-18,21H,1,4-6,8-12H2/p+1/t13?,14?,15-,17+,18-/m0/s1 cpd07644 MNXM45343 Camoensine Camoensine C14H18N2O 230 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1cccc2n1C[C@H]1C[C@@H]2C[NH+]2[C@@H]1CCC2 BQLVLWNCTINETI-GRYCIOLGSA-O 3341 InChI=1S/C14H18N2O/c17-14-5-1-3-13-10-7-11(9-16(13)14)12-4-2-6-15(12)8-10/h1,3,5,10-12H,2,4,6-9H2/p+1/t10-,11+,12-/m1/s1 C10758 cpd07645 MNXM491491 Anacardic acid Anacardic acid C22H35O3 347 ModelSEED -1 1 0 null 0 -71.48 1.63457 null null null CCCCCCCCCCCCCCCc1cccc(c1C(=O)[O-])O ADFWQBGTDJIESE-UHFFFAOYSA-M HMDB29683 2696 InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3,(H,24,25)/p-1 C10759 cpd07646 MNXM45848 Caulophylline Caulophylline C12H16N2O 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH+]1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1 CULUKMPMGVXCEI-UWVGGRQHSA-O 3474 InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3/p+1/t9-,10-/m0/s1 C10760 cpd07647 MNXM20164 p-Anisaldehyde p-Anisaldehyde C8H8O2 136 ModelSEED 0 1 0 null 0 -25.18 0.988606 null null null COc1ccc(cc1)C=O ZRSNZINYAWTAHE-UHFFFAOYSA-N HMDB29686 28235;10619;25819 InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3 C10761 cpd07648 MNXM46806 Cinegalline Cinegalline C23H30N2O6 430 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(O)cc(cc1O)C(=O)O[C@H]1CC[NH+]2[C@@H](C1)[C@@H]1C[C@H](C2)[C@@H]2N(C1)C(=O)CCC2 WCNNCIUCJFPASX-ICUGJSFKSA-O 3705 InChI=1S/C23H30N2O6/c1-30-22-19(26)8-13(9-20(22)27)23(29)31-16-5-6-24-11-14-7-15(18(24)10-16)12-25-17(14)3-2-4-21(25)28/h8-9,14-18,26-27H,2-7,10-12H2,1H3/p+1/t14-,15+,16+,17-,18+/m1/s1 C10762 cpd07649 MNXM11240 Cytisine Cytisine C11H14N2O 190 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1cccc2n1C[C@H]1C[NH2+]C[C@@H]2C1 ANJTVLIZGCUXLD-UHFFFAOYSA-O 111178;4055 InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/p+1 C10763 cpd07650 MNXM37906 5,6-Dehydrolupanine 5,6-Dehydrolupanine C15H22N2O 246 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CCC=C2N1C[C@H]1C[C@@H]2C[NH+]2[C@H]1CCCC2 GSQQGCZVTAUICD-AGIUHOORSA-O 1996 InChI=1S/C15H22N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h5,11-13H,1-4,6-10H2/p+1/t11-,12+,13+/m1/s1 C10764 cpd07651 MNXM36022 Antiarol Antiarol C9H12O4 184 ModelSEED 0 1 0 null 0 -84.39 1.80808 null null null COc1c(OC)cc(cc1OC)O VTCDZPUMZAZMSB-UHFFFAOYSA-N 2760 InChI=1S/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3 C10765 cpd07652 MNXM42796 Ascosalitoxin Ascosalitoxin C15H20O4 264 ModelSEED 0 1 0 null 0 -106.49 1.715 null null null CC[CH](C(=O)[CH](c1cc(O)c(c(c1C=O)O)C)C)C PNGIBNMUXNYIFZ-UHFFFAOYSA-N 2870 InChI=1S/C15H20O4/c1-5-8(2)14(18)9(3)11-6-13(17)10(4)15(19)12(11)7-16/h6-9,17,19H,5H2,1-4H3 C10766 cpd07653 MNXM50937 Dimethamine Dimethamine C24H32N4O2 408 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH+]1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)c(cc1)C1=C2[C@H]3C[C@@H](CN2C(=O)CC1)C[NH+](C3)C IHFWMWVUSYTWDE-XWTMOSNGSA-P 4605 InChI=1S/C24H32N4O2/c1-25-9-15-7-17(13-25)21-5-3-20(24(30)27(21)11-15)19-4-6-22(29)28-12-16-8-18(23(19)28)14-26(2)10-16/h3,5,15-18H,4,6-14H2,1-2H3/p+2/t15-,16+,17-,18+/m0/s1 C10767 cpd07654 MNXM30310 Jamine Jamine C21H35N3 329 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C1C[C@H]2C[C@@H]3C[C@@]4([C@@H]2N(C1)CN1[C@@H]4CCCC1)C[NH+]1[C@@H]3CCCC1 GFDFZTFQPIBNSQ-WSBLSWJJSA-O 6081 InChI=1S/C21H35N3/c1-3-9-22-14-21-13-17(18(22)7-1)12-16-6-5-11-24(20(16)21)15-23-10-4-2-8-19(21)23/h16-20H,1-15H2/p+1/t16-,17+,18+,19+,20+,21+/m0/s1 C10768 cpd07655 MNXM59705 Lamprolobine Lamprolobine C15H24N2O2 264 ModelSEED 0 1 0 null 0 0.86 2.969 null null null O=C1CCCC(=O)N1C[C@H]1CCC[NH+]2[C@@H]1CCCC2 IFGFYNRAHYENJQ-CHWSQXEVSA-O 6369 InChI=1S/C15H24N2O2/c18-14-7-3-8-15(19)17(14)11-12-5-4-10-16-9-2-1-6-13(12)16/h12-13H,1-11H2/p+1/t12-,13-/m1/s1 C10769 cpd07656 MNXM487922 Bilobol Bilobol C21H34O2 318 ModelSEED 0 1 0 null 0 -5.97 1.57573 null null null CCCCCC/C=C\CCCCCCCc1cc(O)cc(c1)O TUGAUFMQYWZJAB-FPLPWBNLSA-N 3104 InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h7-8,16-18,22-23H,2-6,9-15H2,1H3/b8-7- C10770 cpd07657 MNXM59891 Leontiformine Leontiformine C15H26N2O 250 ModelSEED 0 1 0 null 0 37.06 3.14869 null null null O=CN1CCCC[C@@H]1[C@@H]1CC[C@H]2[NH+](C1)CCCC2 LUGPGVVCVOWJLT-QLFBSQMISA-O 6410 InChI=1S/C15H26N2O/c18-12-17-10-4-2-6-15(17)13-7-8-14-5-1-3-9-16(14)11-13/h12-15H,1-11H2/p+1/t13-,14+,15-/m1/s1 C10771 cpd07658 MNXM2835 Lupanine Lupanine C15H24N2O 248 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CCC[C@H]2N1C[C@H]1C[C@@H]2C[NH+]2[C@H]1CCCC2 JYIJIIVLEOETIQ-XDQVBPFNSA-O 28193;25081;545432;6569;64261 InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/p+1/t11-,12-,13-,14+/m0/s1 C10772 CPD-8917 cpd07659 MNXM12142 Lupinine Lupinine C10H19NO 169 ModelSEED 0 1 0 null 0 2.22 2.20829 null null null OC[C@@H]1CCC[NH+]2[C@@H]1CCCC2 HDVAWXXJVMJBAR-VHSXEESVSA-O 28012;25084;6573 InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/p+1/t9-,10+/m0/s1 C10773 cpd07660 MNXM61199 Matrine Matrine C15H24N2O 248 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CCC[C@H]2N1C[C@@H]1CCC[NH+]3[C@@H]1[C@@H]2CCC3 ZSBXGIUJOOQZMP-JLNYLFASSA-O 6700 InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/p+1/t11-,12+,13+,15-/m0/s1 C10774 cpd07661 MNXM62623 Multiflorine Multiflorine C15H22N2O 246 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C=CN2[C@H](C1)[C@@H]1C[C@H](C2)[C@H]2[NH+](C1)CCCC2 HQSKZPOVBDNEGN-MYZSUADSSA-O 7021 InChI=1S/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2/p+1/t11-,12+,14-,15+/m0/s1 C10775 cpd07662 MNXM65055 Nuttalline Nuttalline C15H24N2O2 264 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1CC(=O)N2[C@H](C1)[C@@H]1C[C@H](C2)[C@H]2[NH+](C1)CCCC2 GIQKWLHFWBBSSV-IKOXMDCHSA-O 7659 InChI=1S/C15H24N2O2/c18-12-6-14-10-5-11(9-17(14)15(19)7-12)13-3-1-2-4-16(13)8-10/h10-14,18H,1-9H2/p+1/t10-,11+,12+,13+,14-/m1/s1 C10776 cpd07663 MNXM30334 (-)-Ormosanine (-)-Ormosanine C20H35N3 317 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C1CC[C@@H]([NH2+]C1)C12C[C@@H](C[C@H]3[C@H]2[NH2+]CCC3)[C@@H]2[NH+](C1)CCCC2 YUKCLPPRYNXRAF-RFVXBFLTSA-P 106 InChI=1S/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/p+2/t15-,16+,17+,18+,19+,20+/m0/s1 C10777 cpd07664 MNXM67551 Panamine Panamine C20H33N3 315 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C1CC[C@H]2[NH+](C1)C[C@]13C[C@H]2C[C@H]2[C@H]3N([C@@H]3N[C@H]1CCC3)CCC2 MRLGBUWOAFGOBH-VGWIFYLRSA-O 7905 InChI=1S/C20H33N3/c1-2-9-22-13-20-12-15(16(22)6-1)11-14-5-4-10-23(19(14)20)18-8-3-7-17(20)21-18/h14-19,21H,1-13H2/p+1/t14-,15+,16+,17-,18+,19+,20+/m0/s1 C10778 cpd07665 MNXM76960 Piptanthine Piptanthine C20H35N3 317 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C1CC[C@H]([NH2+]C1)C12C[C@H](C[C@@H]3[C@@H]2[NH2+]CCC3)[C@@H]2[NH+](C1)CCCC2 YUKCLPPRYNXRAF-XUFBONQXSA-P 8243 InChI=1S/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/p+2/t15-,16+,17-,18+,19+,20+/m1/s1 C10779 cpd07666 MNXM80723 Retamine Retamine C15H26N2O 250 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CCC[NH+]2[C@H]1[C@H]1C[C@@H](C2)[C@H]2[NH+](C1)CCCC2 JMXNBIDTNISOTA-AICCOOGYSA-P 8813 InChI=1S/C15H26N2O/c18-14-5-3-7-17-9-11-8-12(15(14)17)10-16-6-2-1-4-13(11)16/h11-15,18H,1-10H2/p+2/t11-,12+,13-,14-,15-/m0/s1 C10780 cpd07667 MNXM80873 Rhombifoline Rhombifoline C15H20N2O 244 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CCC[NH+]1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1 ZVTFRRVBMAUIQW-STQMWFEESA-O 8837 InChI=1S/C15H20N2O/c1-2-3-7-16-9-12-8-13(11-16)14-5-4-6-15(18)17(14)10-12/h2,4-6,12-13H,1,3,7-11H2/p+1/t12-,13-/m0/s1 C10781 cpd07668 MNXM82468 Sophoramine Sophoramine C15H20N2O 244 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1cccc2n1C[C@@H]1CCC[NH+]3[C@@H]1[C@@H]2CCC3 MMCQRJPAMIHLQX-ZOWXZIJZSA-O 9198 InChI=1S/C15H20N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,6-7,11-12,15H,2-5,8-10H2/p+1/t11-,12+,15-/m0/s1 C10782 cpd07669 MNXM7781 Sparteine Sparteine C15H26N2 234 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C1CC[C@@H]2[NH+](C1)C[C@H]1C[C@@H]2C[NH+]2[C@@H]1CCCC2 SLRCCWJSBJZJBV-ZQDZILKHSA-P 28827;117;26730 InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/p+2/t12-,13-,14-,15+/m0/s1 C10783 cpd07670 MNXM45385 Cannabidiolic acid Cannabidiolic acid C22H29O4 357 ModelSEED -1 1 0 null 0 -73.67 1.93215 null null null CCCCCc1cc(O)c(c(c1C(=O)[O-])O)[C@@H]1C=C(C)CC[C@H]1C(=C)C WVOLTBSCXRRQFR-DLBZAZTESA-M 3359;67136 InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/p-1/t16-,17+/m0/s1 C10784 CPD-7170 cpd07671 MNXM30431 (15:1)-Cardanol (15:1)-Cardanol C21H34O 302 ModelSEED 0 1 0 null 0 33.51 1.4445 null null null CCCCCC/C=C\CCCCCCCc1cccc(c1)O YLKVIMNNMLKUGJ-FPLPWBNLSA-N 146 InChI=1S/C21H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h7-8,15,17-19,22H,2-6,9-14,16H2,1H3/b8-7- C10785 cpd07672 MNXM83565 Templetine Templetine C20H35N3 317 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C1CC[C@H]([NH2+]C1)C12C[C@H](C[C@@H]3[C@H]2[NH2+]CCC3)[C@@H]2[NH+](C1)CCCC2 YUKCLPPRYNXRAF-FGSPNWDHSA-P 9438 InChI=1S/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/p+2/t15-,16+,17-,18+,19-,20+/m1/s1 C10786 cpd07673 MNXM34614 2,6-Dimethoxyphenol 2,6-Dimethoxyphenol C8H10O3 154 ModelSEED 0 1 0 null 0 -59.56 1.33883 null null null COc1cccc(c1O)OC KLIDCXVFHGNTTM-UHFFFAOYSA-N HMDB34158 955 InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3 C10787 CPD-12797 cpd07674 MNXM17482 Ellagic acid Ellagic acid C14H6O8 302 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]c1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)[O-] AFSDNFLWKVMVRB-UHFFFAOYSA-L HMDB02899 4775 InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H/p-2 C10788 CPD-17769 cpd07675 MNXM86893 Thermospine Thermospine C15H20N2O 244 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1cccc2n1C[C@@H]1C[C@H]2C[NH+]2[C@H]1CCCC2 FQEQMASDZFXSJI-XQQFMLRXSA-O 9524 InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/p+1/t11-,12+,13-/m0/s1 C10789 cpd07676 MNXM87268 Tinctorine Tinctorine C15H20N2O 244 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC[C@@H]1[C@H]2C[C@@H](C[NH+]1C)c1n(C2)c(=O)ccc1 VUJISNFQYSHCGH-YNEHKIRRSA-O 9601 InChI=1S/C15H20N2O/c1-3-5-13-12-8-11(9-16(13)2)14-6-4-7-15(18)17(14)10-12/h3-4,6-7,11-13H,1,5,8-10H2,2H3/p+1/t11-,12+,13+/m0/s1 C10790 cpd07677 MNXM88252 Tsukushinamine A Tsukushinamine A C15H20N2O 244 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC[C@H]1[N@H+]2C[C@H]3C[C@@H]([C@@]41C=CCC(=O)N4C3)C2 DEDKBUWNGGQJMQ-KYEXWDHISA-O 9770 InChI=1S/C15H20N2O/c1-2-4-13-15-6-3-5-14(18)17(15)9-11-7-12(15)10-16(13)8-11/h2-3,6,11-13H,1,4-5,7-10H2/p+1/t11-,12+,13+,15+/m0/s1 C10791 cpd07678 MNXM54897 Gentisyl alcohol Gentisyl alcohol C7H8O3 140 ModelSEED 0 1 0 null 0 -87.24 1.10172 null null null OCc1cc(O)ccc1O PUZSUVGRVHEUQO-UHFFFAOYSA-N 5325 InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2 C10792 CPD-16721 cpd07679 MNXM3603 Geranylhy droquinone Geranylhy droquinone C16H22O2 246 ModelSEED 0 1 0 null 0 3.55 1.46908 null null null C/C(=C\Cc1cc(O)ccc1O)/CCC=C(C)C ZSCRTFONTNMQBL-NTUHNPAUSA-N 24233 InChI=1S/C16H22O2/c1-12(2)5-4-6-13(3)7-8-14-11-15(17)9-10-16(14)18/h5,7,9-11,17-18H,4,6,8H2,1-3H3/b13-7+ C10793 CPD-9319 cpd07680 MNXM54978 Ginkgoic acid Ginkgoic acid C22H33O3 345 ModelSEED -1 1 0 null 0 -49.12 1.58278 null null null CCCCCC/C=C\CCCCCCCc1cccc(c1C(=O)[O-])O YXHVCZZLWZYHSA-FPLPWBNLSA-M HMDB33897 5354 InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)/p-1/b8-7- C10794 cpd07681 MNXM45048 Buxamine E Buxamine E C26H46N2 386 ModelSEED 2 1 0 null 0 70.81 6.9434 null null null C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2C(=C1)CC[C@@H](C2(C)C)[NH+](C)C)C)[NH3+] UVGUDMTZIJXYDY-XSWJKVCQSA-P 3249 InChI=1S/C26H44N2/c1-17(27)20-13-15-26(5)22-10-9-21-18(16-19(22)12-14-25(20,26)4)8-11-23(28(6)7)24(21,2)3/h12,16-17,20-23H,8-11,13-15,27H2,1-7H3/p+2/t17-,20+,21+,22+,23-,25+,26-/m0/s1 C10795 cpd07682 MNXM22486 alpha-Chaconine alpha-Chaconine C45H73NO14 851 ModelSEED 0 1 0 null 0 -367.38 9.59943 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@H]3[NH+]4C[C@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O TYNQWWGVEGFKRU-AJDPQWBVSA-O HMDB39353 10219 InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3/p+1/t19-,20+,21-,22-,24-,25+,26-,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-,45-/m0/s1 C10796 CPD-9214 cpd07683 MNXM48098 Cyclobuxine Cyclobuxine C25H44N2O 388 ModelSEED 2 1 0 null 0 10000000 10000000 null null null C[NH2+][C@H]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2=C)[NH2+]C)C)C BSNZFQANPMIOIU-WZBMPAQFSA-P 3999 InChI=1S/C25H42N2O/c1-15-17-7-8-20-23(4)13-19(28)21(16(2)26-5)22(23,3)11-12-25(20)14-24(17,25)10-9-18(15)27-6/h16-21,26-28H,1,7-14H2,2-6H3/p+2/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25-/m0/s1 C10797 cpd07684 MNXM48175 Cyclopamine Cyclopamine C27H41NO2 411 ModelSEED 0 1 0 null 0 15.4 7.87091 null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC2=C(C)[C@]4(CC[C@@H]32)O[C@H]2[C@H]([C@H]4C)[NH2+]C[C@H](C2)C)C1)C QASFUMOKHFSJGL-LAFRSMQTSA-O 4021 InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/p+1/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1 C10798 cpd07685 MNXM48225 Cycloprotobuxine C Cycloprotobuxine C C27H50N2 402 ModelSEED 2 1 0 null 0 10000000 10000000 null null null C[NH2+][C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H]([NH+](C)C)C)C PLKVWYPBRRRIQG-QGSMACLHSA-P 4029 InChI=1S/C27H48N2/c1-18(29(7)8)19-11-13-25(5)21-10-9-20-23(2,3)22(28-6)12-14-26(20)17-27(21,26)16-15-24(19,25)4/h18-22,28H,9-17H2,1-8H3/p+2/t18-,19+,20-,21-,22-,24+,25-,26+,27-/m0/s1 C10799 cpd07686 MNXM55677 Grevillol Grevillol C19H32O2 292 ModelSEED 0 1 0 null 0 -31.57 1.49955 null null null CCCCCCCCCCCCCc1cc(O)cc(c1)O UXOGOSLLGMYCNL-UHFFFAOYSA-N 5545 InChI=1S/C19H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-18(20)16-19(21)15-17/h14-16,20-21H,2-13H2,1H3 C10800 cpd07687 MNXM48241 Cyclovirobuxine C Cyclovirobuxine C C27H50N2O 418 ModelSEED 2 1 0 null 0 10000000 10000000 null null null C[NH2+][C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@H]([C@@H]2[C@@H]([NH+](C)C)C)O)C IDOHCEDWHOEHNL-ZUDQDPCPSA-P 4032 InChI=1S/C27H48N2O/c1-17(29(7)8)22-18(30)15-25(5)20-10-9-19-23(2,3)21(28-6)11-12-26(19)16-27(20,26)14-13-24(22,25)4/h17-22,28,30H,9-16H2,1-8H3/p+2/t17-,18+,19-,20-,21-,22-,24+,25-,26+,27-/m0/s1 C10801 cpd07688 MNXM37972 5-(Heptadec-12-enyl)resorcinol 5-(Heptadec-12-enyl)resorcinol C23H38O2 346 ModelSEED 0 1 0 null 0 -2.73 1.69817 null null null CCCC/C=C\CCCCCCCCCCCc1cc(O)cc(c1)O KDUIMXINOLVPCT-WAYWQWQTSA-N 2022 InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h5-6,18-20,24-25H,2-4,7-17H2,1H3/b6-5- C10802 cpd07689 MNXM49032 Demissine Demissine C50H83NO20 1017 ModelSEED 0 1 0 null 0 -579.48 10.8288 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@H]3[NH+]2C[C@H](CC3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O KWRYHKRVKRBBBU-RDQTZTQHSA-O HMDB34205 4399 InChI=1S/C50H83NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/h20-48,52-63H,5-19H2,1-4H3/p+1/t20-,21+,22-,23-,24+,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37-,38+,39+,40+,41+,42-,43-,44+,45-,46+,47-,48-,49-,50-/m0/s1 C10803 cpd07690 MNXM34720 2-Hydroxymethylbenzoic acid 2-Hydroxymethylbenzoic acid C8H7O3 151 ModelSEED -1 1 0 null 0 -90.91 0.898891 null null null OCc1ccccc1C(=O)[O-] MGMNPSAERQZUIM-UHFFFAOYSA-M HMDB32594 InChI=1S/C8H8O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C10804 cpd07691 MNXM59868 Leiocarposide Leiocarposide C27H34O16 614 ModelSEED 0 1 0 null 0 -472.26 3.90818 null null null OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)c2c(O)ccc(c2OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O WQQJTVODGXZMHF-WRXRYXBBSA-N 6403 InChI=1S/C27H34O16/c1-38-24-14(41-27-23(36)21(34)19(32)16(9-29)43-27)7-6-12(30)17(24)25(37)39-10-11-4-2-3-5-13(11)40-26-22(35)20(33)18(31)15(8-28)42-26/h2-7,15-16,18-23,26-36H,8-10H2,1H3/t15-,16-,18-,19-,20+,21+,22-,23-,26-,27-/m1/s1 C10805 cpd07692 MNXM54011 Funtumine Funtumine C21H36NO 318 ModelSEED 1 1 0 null 0 -4.68 7.19299 null null null [NH3+][C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C POWBIOMTXFDIOP-SYBPFIFISA-O 5193 InChI=1S/C21H35NO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12,22H2,1-3H3/p+1/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1 C10806 cpd07693 MNXM54939 Germine Germine C27H43NO8 509 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H]1CC[C@@H]2[NH+](C1)C[C@@H]1[C@@H]([C@]2(C)O)[C@@H](O)[C@@H]([C@@]2([C@H]1C[C@]13[C@H]2[C@H](O)C[C@H]2[C@]3(C)CC[C@@H]([C@]2(O1)O)O)O)O RNPABQVCNAUEIY-GUQYYFCISA-O 5338 InChI=1S/C27H43NO8/c1-12-4-5-17-24(3,33)19-13(11-28(17)10-12)14-9-25-21(26(14,34)22(32)20(19)31)15(29)8-16-23(25,2)7-6-18(30)27(16,35)36-25/h12-22,29-35H,4-11H2,1-3H3/p+1/t12-,13-,14-,15+,16-,17-,18-,19+,20+,21+,22-,23-,24+,25+,26-,27-/m0/s1 C10807 cpd07694 MNXM57262 Kashmirine Kashmirine C27H43NO3 429 ModelSEED 0 1 0 null 0 -42.91 7.56502 null null null O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@H]1[C@H]2C[NH+]2C[C@@H](C)CC[C@H]2[C@@]1(C)O)C IQDIERHFZVCNRZ-YUYPDVIUSA-O 5886 InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/p+1/t15-,16-,17+,18+,19-,20-,21-,22-,23+,25-,26+,27-/m0/s1 C10808 cpd07695 MNXM45658 Cardol Cardol C21H36O2 320 ModelSEED 0 1 0 null 0 -28.33 1.62773 null null null CCCCCCCCCCCCCCCc1cc(O)cc(c1)O KVVSCMOUFCNCGX-UHFFFAOYSA-N HMDB31009 2120 InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3 C10809 cpd07696 MNXM57705 Irehine Irehine C23H40NO 346 ModelSEED 1 1 0 null 0 21.13 6.99009 null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H]([NH+](C)C)C)C)C1)C UJGXCOFZMJCRLN-VBFLNORGSA-O 5960 InChI=1S/C23H39NO/c1-15(24(4)5)19-8-9-20-18-7-6-16-14-17(25)10-12-22(16,2)21(18)11-13-23(19,20)3/h6,15,17-21,25H,7-14H2,1-5H3/p+1/t15-,17-,18-,19+,20-,21-,22-,23+/m0/s1 C10810 cpd07697 MNXM58534 Jervine Jervine C27H39NO3 425 ModelSEED 0 1 0 null 0 -19.43 7.8139 null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2C(=O)C2=C(C)[C@]4(CC[C@@H]32)O[C@H]2[C@H]([C@H]4C)[NH2+]C[C@H](C2)C)C1)C CLEXYFLHGFJONT-DNMILWOZSA-O 6088 InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/p+1/t14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1 C10811 cpd07698 MNXM76941 Piperonal Piperonal C8H6O3 150 ModelSEED 0 1 0 null 0 -66.69 2.27006 null null null O=Cc1ccc2c(c1)OCO2 SATCULPHIDQDRE-UHFFFAOYSA-N HMDB32612 8240 InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2 C10812 CPD-19433 cpd07699 MNXM59192 Kurchessine Kurchessine C25H46N2 374 ModelSEED 2 1 0 null 0 70.83 7.29639 null null null C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)[NH+](C)C)[NH+](C)C YTNIUPZRMQLHNV-XSIUSZODSA-P 6145 InChI=1S/C25H44N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h8,17,19-23H,9-16H2,1-7H3/p+2/t17-,19-,20-,21+,22-,23-,24-,25+/m0/s1 C10813 cpd07700 MNXM107584 Paravallarine Paravallarine C22H34NO2 344 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[NH2+][C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](OC2=O)C)C1)C RSFPISDAJMWREU-CDFICMNGSA-O 67712;7928 InChI=1S/C22H33NO2/c1-13-17-6-7-19-16-5-4-14-12-15(23-3)8-10-21(14,2)18(16)9-11-22(17,19)20(24)25-13/h4,13,15-19,23H,5-12H2,1-3H3/p+1/t13-,15-,16+,17+,18-,19-,21-,22-/m0/s1 C10814 cpd07701 MNXM78373 Protoveratrine A Protoveratrine A C41H63NO14 793 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]4[C@]5([C@]1(C3)O[C@]4(O)[C@H](CC5)OC(=O)[C@](CC)(O)C)C)C[NH+]1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C HYTGGNIMZXFORS-MGYKWWNKSA-O 8594 InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/p+1/t19-,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41+/m0/s1 C10815 cpd07702 MNXM78374 Protoveratrine B Protoveratrine B C41H63NO15 809 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]4[C@]5([C@]1(C3)O[C@]4(O)[C@H](CC5)OC(=O)[C@]([C@H](O)C)(O)C)C)C[NH+]1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C BFLXOMFFVWQPAZ-WLZWUCNJSA-O 8595 InChI=1S/C41H63NO15/c1-10-19(3)34(47)56-33-28(46)27-23(17-42-16-18(2)11-12-25(42)38(27,9)50)24-15-39-32(40(24,33)51)30(54-22(6)45)29(53-21(5)44)31-36(39,7)14-13-26(41(31,52)57-39)55-35(48)37(8,49)20(4)43/h18-20,23-33,43,46,49-52H,10-17H2,1-9H3/p+1/t18-,19+,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41+/m0/s1 C10816 cpd07703 MNXM78375 Protoverine Protoverine C27H43NO9 525 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H]1CC[C@@H]2[NH+](C1)C[C@@H]1[C@@H]([C@]2(C)O)[C@@H](O)[C@@H]([C@@]2([C@H]1C[C@]13[C@H]2[C@H](O)[C@@H]([C@H]2[C@]3(C)CC[C@@H]([C@]2(O1)O)O)O)O)O CKJAABZFXLMMCS-MKKPLVDTSA-O 8596 InChI=1S/C27H43NO9/c1-11-4-5-14-24(3,34)16-12(10-28(14)9-11)13-8-25-21(26(13,35)22(33)17(16)30)19(32)18(31)20-23(25,2)7-6-15(29)27(20,36)37-25/h11-22,29-36H,4-10H2,1-3H3/p+1/t11-,12-,13-,14-,15-,16+,17+,18-,19+,20-,21+,22-,23-,24+,25+,26-,27+/m0/s1 C10817 cpd07704 MNXM82398 Solacapine Solacapine C27H49N2O2 433 ModelSEED 1 1 0 null 0 -29.13 7.40351 null null null [NH3+][C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2[C@@H]([C@H]1[NH2+]C[C@@H](C[C@@H]1O)C)C)O)C)C SSDNUGHQUZHHEE-YGUMODFPSA-P 9184 InChI=1S/C27H48N2O2/c1-15-11-23(31)25(29-14-15)16(2)24-22(30)13-21-19-6-5-17-12-18(28)7-9-26(17,3)20(19)8-10-27(21,24)4/h15-25,29-31H,5-14,28H2,1-4H3/p+2/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24+,25-,26+,27+/m1/s1 C10818 cpd07705 MNXM82401 Solamargine Solamargine C45H73NO15 867 ModelSEED 0 1 0 null 0 -416.69 11.6682 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](C[NH2+]3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O MBWUSSKCCUMJHO-ZGXDEBHDSA-O 9185 InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/p+1/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 C10819 cpd07706 MNXM82411 Solanine Solanine C45H73NO15 867 ModelSEED 0 1 0 null 0 -403.61 9.60789 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@H]3[NH+]4C[C@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O ZGVSETXHNHBTRK-UDJLNJFBSA-O 9188 InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/p+1/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1 C10820 CPD-9210 cpd07707 MNXM82412 Solanocapsine Solanocapsine C27H47N2O2 431 ModelSEED 1 1 0 null 0 -39.92 10.9647 null null null C[C@H]1C[NH2+][C@H]2[C@@](C1)(O)O[C@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)[NH3+])C ZPTJKUUQUDRHTL-QAQRTNARSA-P 9189 InChI=1S/C27H46N2O2/c1-15-13-27(30)24(29-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24,29-30H,5-14,28H2,1-4H3/p+2/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24-,25+,26+,27+/m1/s1 C10821 cpd07708 MNXM9111 Solasodine Solasodine C27H43NO2 413 ModelSEED 0 1 0 null 0 -13.71 10.32 null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@H](C[NH2+]2)C)C)C1)C KWVISVAMQJWJSZ-VKROHFNGSA-O HMDB35282 9190 InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/p+1/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 C10822 CPD-13080 cpd07709 MNXM77842 Populin Populin C20H22O8 390 ModelSEED 0 1 0 null 0 -209.99 2.2764 null null null OCc1ccccc1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O HHSKNLJWHGXWPK-BFMVXSJESA-N 8333 InChI=1S/C20H22O8/c21-10-13-8-4-5-9-14(13)27-20-18(24)17(23)16(22)15(28-20)11-26-19(25)12-6-2-1-3-7-12/h1-9,15-18,20-24H,10-11H2/t15-,16-,17+,18-,20-/m1/s1 C10823 cpd07710 MNXM82414 Solasonine Solasonine C45H73NO16 883 ModelSEED 0 1 0 null 0 -452.92 11.6751 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](C[NH2+]3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O QCTMYNGDIBTNSK-XEAAVONHSA-O 9191 InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/p+1/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33+,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1 C10824 cpd07711 MNXM83650 Terminaline Terminaline C23H42NO2 364 ModelSEED 1 1 0 null 0 -38.09 7.2464 null null null O[C@H]1CC[C@]2([C@H]([C@@H]1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]([NH+](C)C)C)C)C QTNGLMWAVBOBLJ-RCFZRFIHSA-O 9455 InChI=1S/C23H41NO2/c1-14(24(4)5)16-8-9-17-15-6-7-19-21(26)20(25)11-13-23(19,3)18(15)10-12-22(16,17)2/h14-21,25-26H,6-13H2,1-5H3/p+1/t14-,15-,16+,17-,18-,19-,20-,21-,22+,23+/m0/s1 C10825 cpd07712 MNXM13048 Tomatidine Tomatidine C27H45NO2 415 ModelSEED 0 1 0 null 0 -33.09 10.6573 null null null O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@@]2(O1)CC[C@@H](C[NH2+]2)C)C)C XYNPYHXGMWJBLV-NYAPYGRYSA-O HMDB34731 95189;9629 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/p+1/t16?,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 C10826 CPD-17697 cpd07713 MNXM87442 Tomatine Tomatine C50H83NO21 1033 ModelSEED 0 1 0 null 0 -628.79 12.7151 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@]3(O2)CC[C@@H](C[NH2+]3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O REJLGAUYTKNVJM-SGXCCWNXSA-O HMDB34103 9630 InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/p+1/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1 C10827 CPD-17696 cpd07714 MNXM88784 Veracevine Veracevine C27H43NO8 509 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H]1CC[C@@H]2[NH+](C1)C[C@@H]1[C@]([C@]2(C)O)(O)[C@@H](O)C[C@@]2([C@@]1(O)C[C@]13[C@H]2CC[C@H]2[C@]3(C)CC[C@@H]([C@]2(O1)O)O)O MZHXYVMEVBEFAL-XXFAKQOHSA-O 9947 InChI=1S/C27H43NO8/c1-14-4-7-18-22(3,31)26(34)17(12-28(18)11-14)24(33)13-25-16(23(24,32)10-20(26)30)6-5-15-21(25,2)9-8-19(29)27(15,35)36-25/h14-20,29-35H,4-13H2,1-3H3/p+1/t14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26-,27-/m0/s1 C10828 cpd07715 MNXM88789 Veratramine Veratramine C27H39NO2 409 ModelSEED 0 1 0 null 0 19.05 4.32785 null null null C[C@@H]1C[NH2+][C@H]([C@@H](C1)O)[C@H](c1ccc2c(c1C)C[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C MALFODICFSIXPO-KFKQDBFTSA-O 9951 InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/p+1/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1 C10829 cpd07716 MNXM73052 Verticine Verticine C27H45NO3 431 ModelSEED 0 1 0 null 0 -49.47 7.58003 null null null O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@H]1[C@H]2C[NH+]2C[C@@H](C)CC[C@H]2[C@@]1(C)O)C IUKLSMSEHKDIIP-BZMYINFQSA-O 9970 InChI=1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3/p+1/t15-,16-,17+,18+,19-,20-,21-,22-,23+,24-,25-,26+,27-/m0/s1 C10830 cpd07717 MNXM89467 Zygadenine Zygadenine C27H43NO7 493 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H]1CC[C@@H]2[NH+](C1)C[C@@H]1[C@@H]([C@]2(C)O)[C@@H](O)[C@@H]([C@@]2([C@H]1C[C@]13[C@H]2CC[C@H]2[C@]3(C)CC[C@@H]([C@]2(O1)O)O)O)O NPNDUIMQBJIGQS-IDFKWMMPSA-O 10130 InChI=1S/C27H43NO7/c1-13-4-7-18-24(3,32)20-14(12-28(18)11-13)15-10-25-17(26(15,33)22(31)21(20)30)6-5-16-23(25,2)9-8-19(29)27(16,34)35-25/h13-22,29-34H,4-12H2,1-3H3/p+1/t13-,14-,15-,16-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-/m0/s1 C10831 cpd07718 MNXM81924 Sesamol Sesamol C7H6O3 138 ModelSEED 0 1 0 null 0 -76.24 2.25489 null null null Oc1ccc2c(c1)OCO2 LUSZGTFNYDARNI-UHFFFAOYSA-N HMDB33812 9126 InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2 C10832 cpd07719 MNXM12975 Syringic acid Syringic acid C9H9O5 197 ModelSEED -1 1 0 null 0 -142.19 1.5644 null null null COc1cc(cc(c1O)OC)C(=O)[O-] JMSVCTWVEWCHDZ-UHFFFAOYSA-M HMDB02085 132111;68329;9379 InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)/p-1 C10833 CPD-8486 cpd07720 MNXM86877 Theogallin Theogallin C14H15O10 343 ModelSEED -1 1 0 null 0 -343.24 1.8188 null null null O[C@@H]1C[C@](O)(C[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)C(=O)[O-] LDPLFHGGZNSKDS-FTBFGRRBSA-M HMDB39287 9522 InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/p-1/t8-,9-,11-,14+/m1/s1 C10834 cpd07721 MNXM87842 Trichocarpin Trichocarpin C20H22O9 406 ModelSEED 0 1 0 null 0 -249.47 2.38073 null null null OC[C@H]1O[C@@H](Oc2ccc(cc2C(=O)OCc2ccccc2)O)[C@@H]([C@H]([C@@H]1O)O)O QJWRHLSORLOREK-BFMVXSJESA-N 9687 InChI=1S/C20H22O9/c21-9-15-16(23)17(24)18(25)20(29-15)28-14-7-6-12(22)8-13(14)19(26)27-10-11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1 C10835 cpd07722 MNXM36013 3,4,3'-Tri-O-methylellagic acid 3,4,3'-Tri-O-methylellagic acid C17H12O8 344 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(OC)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)[O-])OC LXEQIOGTMDLLEC-UHFFFAOYSA-M 1368 InChI=1S/C17H12O8/c1-21-9-5-7-11-10-6(16(19)25-15(11)13(9)23-3)4-8(18)12(22-2)14(10)24-17(7)20/h4-5,18H,1-3H3/p-1 C10836 cpd07723 MNXM88326 Turgorin Turgorin C13H14O13S 410 ModelSEED -2 1 0 null 0 -444.47 2.18091 null null null O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COS(=O)(=O)[O-])Oc1c(O)cc(cc1O)C(=O)[O-] PCNPDUJUHNLVNS-YANYRWCTSA-L 9780 InChI=1S/C13H16O13S/c14-5-1-4(12(19)20)2-6(15)11(5)26-13-10(18)9(17)8(16)7(25-13)3-24-27(21,22)23/h1-2,7-10,13-18H,3H2,(H,19,20)(H,21,22,23)/p-2/t7-,8-,9+,10-,13+/m1/s1 C10837 cpd07724 MNXM88329 Turricolol E Turricolol E C21H30O3 330 ModelSEED 0 1 0 null 0 -4.59 1.87476 null null null OC/C(=C\CC/C(=C/Cc1cc(O)ccc1O)/C)/CCC=C(C)C SNVNUOWZKGGIRP-ASKQTUSVSA-N 9781 InChI=1S/C21H30O3/c1-16(2)6-4-8-18(15-22)9-5-7-17(3)10-11-19-14-20(23)12-13-21(19)24/h6,9-10,12-14,22-24H,4-5,7-8,11,15H2,1-3H3/b17-10+,18-9- C10838 cpd07725 MNXM88618 Urushiol III Urushiol III C21H32O2 316 ModelSEED 0 1 0 null 0 16.39 1.68715 null null null CCC/C=C/C/C=C/CCCCCCCc1cccc(c1O)O RMTXUPIIESNLPW-AOSYACOCSA-N 9909 InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h4-5,7-8,15,17-18,22-23H,2-3,6,9-14,16H2,1H3/b5-4+,8-7+ C10839 CPD-9593 cpd07726 MNXM89403 Zinniol Zinniol C15H22O4 266 ModelSEED 0 1 0 null 0 -70.96 1.91625 null null null COc1c(C)c(OCC=C(C)C)cc(c1CO)CO DUMQPTRUYCCSEZ-UHFFFAOYSA-N 10117 InChI=1S/C15H22O4/c1-10(2)5-6-19-14-7-12(8-16)13(9-17)15(18-4)11(14)3/h5,7,16-17H,6,8-9H2,1-4H3 C10840 cpd07727 MNXM42044 Anatoxin a Anatoxin a C10H15NO 165 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)C1=CCC[CH]2[NH2+][CH]1CC2 SGNXVBOIDPPRJJ-UHFFFAOYSA-O 2706 InChI=1S/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3/p+1 C10841 cpd07728 MNXM491510 Anisodamine Anisodamine C17H23NO4 305 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](c1ccccc1)C(=O)O[C@H]1C[CH]2C[C@@H]([CH](C1)[NH+]2C)O WTQYWNWRJNXDEG-ABSNHQIMSA-O 2735 InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/p+1/t12?,13-,14-,15?,16-/m0/s1 C10842 cpd07729 MNXM42423 Apoatropine Apoatropine C17H21NO2 271 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(C(=C)c1ccccc1)O[CH]1C[CH]2CC[CH](C1)[NH+]2C WPUIZWXOSDVQJU-UHFFFAOYSA-O 2780 InChI=1S/C17H21NO2/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2/h3-7,14-16H,1,8-11H2,2H3/p+1 C10843 cpd07730 MNXM42428 Apohyoscine Apohyoscine C17H19NO3 285 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN1[CH]2C[C@H](C[CH]1[C@H]1[C@@H]2O1)OC(=O)C(=C)c1ccccc1 JJNVDCBKBUSUII-UJIFDXPISA-N 2785 InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3/t12-,13?,14?,15-,16+ C10844 cpd07731 MNXM43410 Belladonnine Belladonnine C34H42N2O4 542 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH+]1[CH]2CC[CH]1C[CH](C2)OC(=O)[C@H]1CC[C@](c2c1cccc2)(C(=O)O[CH]1C[CH]2CC[CH](C1)[NH+]2C)c1ccccc1 GERIGMSHTUAXSI-KZYONXTKSA-P 3006 InChI=1S/C34H42N2O4/c1-35-23-12-13-24(35)19-27(18-23)39-32(37)30-16-17-34(22-8-4-3-5-9-22,31-11-7-6-10-29(30)31)33(38)40-28-20-25-14-15-26(21-28)36(25)2/h3-11,23-28,30H,12-21H2,1-2H3/p+2/t23?,24?,25?,26?,27?,28?,30-,34-/m0/s1 C10845 cpd07732 MNXM43411 Bellendine Bellendine C12H15NO2 205 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH+]1[CH]2CC[CH]1c1c(C2)occ(c1=O)C ODQUOOUDMCGJCX-UHFFFAOYSA-O 3007 InChI=1S/C12H15NO2/c1-7-6-15-10-5-8-3-4-9(13(8)2)11(10)12(7)14/h6,8-9H,3-5H2,1-2H3/p+1 C10846 cpd07733 MNXM51786 Benzoylecgonine Benzoylecgonine C16H18NO4 288 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(c1ccccc1)O[C@H]1C[CH]2CC[CH]([C@H]1C(=O)[O-])[NH+]2C GVGYEFKIHJTNQZ-RFQIPJPRSA-N HMDB41836 5693712 41001;3041 InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1 C10847 CPD-14389 cpd07734 MNXM88214 Tropacocaine Tropacocaine C15H19NO2 245 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(c1ccccc1)O[CH]1C[CH]2CC[CH](C1)[NH+]2C XQJMXPAEFMWDOZ-UHFFFAOYSA-O 3043;9755 InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/p+1 C10848;C11381 cpd07735 MNXM44850 Brugine Brugine C12H19NO2S2 273 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C([C@H]1SSCC1)O[CH]1C[CH]2CC[CH](C1)[NH+]2C BOJOZZSCQUTEBY-QUBJWBRDSA-O 3194 InChI=1S/C12H19NO2S2/c1-13-8-2-3-9(13)7-10(6-8)15-12(14)11-4-5-16-17-11/h8-11H,2-7H2,1H3/p+1/t8?,9?,10?,11-/m0/s1 C10849 cpd07736 MNXM8361 Calystegin A3 Calystegin A3 C7H13NO3 159 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1C[CH]2CCC([C@H]1O)([NH2+]2)O XOCBOVUINUHZJA-RKXXOXFUSA-O HMDB38593 3336 InChI=1S/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2/p+1/t4?,5-,6-,7?/m1/s1 C10850 CPD-8001 cpd07737 MNXM45319 Calystegin B2 Calystegin B2 C7H13NO4 175 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](O)[CH]2CCC([C@H]1O)([NH2+]2)O FXFBVZOJVHCEDO-NMACYSKISA-O 3337 InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/p+1/t3?,4-,5+,6+,7?/m0/s1 C10851 cpd07738 MNXM46829 Cinnamoylcocaine Cinnamoylcocaine C19H23NO4 329 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[C@H]1[C@@H](OC(=O)/C=C/c2ccccc2)C[CH]2[NH+]([CH]1CC2)C MQIXMJWNEKUAOZ-OSINBPNZSA-O 3713 InChI=1S/C19H23NO4/c1-20-14-9-10-15(20)18(19(22)23-2)16(12-14)24-17(21)11-8-13-6-4-3-5-7-13/h3-8,11,14-16,18H,9-10,12H2,1-2H3/p+1/b11-8+/t14?,15?,16-,18+/m0/s1 C10852 cpd07739 MNXM47471 Cochlearine Cochlearine C15H19NO3 261 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH+]1[CH]2CC[CH]1C[CH](C2)OC(=O)c1cccc(c1)O OJADCNKLFKWRHJ-UHFFFAOYSA-O 3802 InChI=1S/C15H19NO3/c1-16-11-5-6-12(16)9-14(8-11)19-15(18)10-3-2-4-13(17)7-10/h2-4,7,11-12,14,17H,5-6,8-9H2,1H3/p+1 C10853 cpd07740 MNXM47612 Convolamine Convolamine C17H23NO4 305 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(ccc1OC)C(=O)O[CH]1C[CH]2CC[CH](C1)[NH+]2C AEFPCFUCFQBXDQ-UHFFFAOYSA-O 3868 InChI=1S/C17H23NO4/c1-18-12-5-6-13(18)10-14(9-12)22-17(19)11-4-7-15(20-2)16(8-11)21-3/h4,7-8,12-14H,5-6,9-10H2,1-3H3/p+1 C10854 cpd07741 MNXM47613 Convoline Convoline C16H21NO5 307 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(ccc1OC)C(=O)O[CH]1C[CH]2CC[CH](C1)N2O QKXIPWXFQDIWOM-UHFFFAOYSA-N 3869 InChI=1S/C16H21NO5/c1-20-14-6-3-10(7-15(14)21-2)16(18)22-13-8-11-4-5-12(9-13)17(11)19/h3,6-7,11-13,19H,4-5,8-9H2,1-2H3 C10855 cpd07742 MNXM47614 Convolvine Convolvine C16H21NO4 291 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(ccc1OC)C(=O)O[CH]1C[CH]2CC[CH](C1)[NH2+]2 HDLNHIIKSUHARQ-UHFFFAOYSA-O 3870 InChI=1S/C16H21NO4/c1-19-14-6-3-10(7-15(14)20-2)16(18)21-13-8-11-4-5-12(9-13)17-11/h3,6-7,11-13,17H,4-5,8-9H2,1-2H3/p+1 C10856 cpd07743 MNXM48773 Darlingine Darlingine C13H17NO2 219 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH+]1[CH]2CC[CH]1c1c(C2)oc(c(c1=O)C)C WBTZDCUVPGAROE-UHFFFAOYSA-O 4326 InChI=1S/C13H17NO2/c1-7-8(2)16-11-6-9-4-5-10(14(9)3)12(11)13(7)15/h9-10H,4-6H2,1-3H3/p+1 C10857 cpd07744 MNXM51785 Ecgonine Ecgonine C9H14NO3 184 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@H]1C[CH]2CC[CH]([C@H]1C(=O)[O-])[NH+]2C PHMBVCPLDPDESM-FKSUSPILSA-N HMDB06548 4743 InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1 C10858 cpd07745 MNXM59144 Knightinol Knightinol C17H23NO3 289 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)O[C@@H]1C[CH]2CC[CH]([C@@H]1[CH](c1ccccc1)O)[NH+]2C RNAIYSUVIULACI-ZPSGRKDYSA-O 6140 InChI=1S/C17H23NO3/c1-11(19)21-15-10-13-8-9-14(18(13)2)16(15)17(20)12-6-4-3-5-7-12/h3-7,13-17,20H,8-10H2,1-2H3/p+1/t13?,14?,15-,16+,17?/m1/s1 C10859 cpd07746 MNXM5812 Littorine Littorine C17H23NO3 289 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H](C(=O)O[CH]1C[CH]2CC[CH](C1)[NH+]2C)Cc1ccccc1 FNRXUEYLFZLOEZ-LGGPCSOHSA-O 6506 InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)11-15(10-13)21-17(20)16(19)9-12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13?,14?,15?,16-/m1/s1 C10860 CPD-7996 cpd07747 MNXM61578 Meteloidine Meteloidine C13H21NO4 255 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C(/C(=O)O[C@@H]1C[CH]2[C@H]([C@H]([CH](C1)[NH+]2C)O)O)\C YZFJTFVPCWEPND-UEGMUGDPSA-O 6800 InChI=1S/C13H21NO4/c1-4-7(2)13(17)18-8-5-9-11(15)12(16)10(6-8)14(9)3/h4,8-12,15-16H,5-6H2,1-3H3/p+1/b7-4+/t8-,9?,10?,11-,12+ C10861 cpd07748 MNXM64946 Norhyoscyamine Norhyoscyamine C16H21NO3 275 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H](c1ccccc1)C(=O)O[CH]1C[CH]2CC[CH](C1)[NH2+]2 ATKYNAZQGVYHIB-MLGYPOCJSA-O 7631 InChI=1S/C16H21NO3/c18-10-15(11-4-2-1-3-5-11)16(19)20-14-8-12-6-7-13(9-14)17-12/h1-5,12-15,17-18H,6-10H2/p+1/t12?,13?,14?,15-/m1/s1 C10862 cpd07749 MNXM75255 Phyllalbine Phyllalbine C16H21NO4 291 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(ccc1O)C(=O)O[CH]1C[CH]2CC[CH](C1)[NH+]2C OZKTVDIYALBSMA-UHFFFAOYSA-O 8176 InChI=1S/C16H21NO4/c1-17-11-4-5-12(17)9-13(8-11)21-16(19)10-3-6-14(18)15(7-10)20-2/h3,6-7,11-13,18H,4-5,8-9H2,1-2H3/p+1 C10863 cpd07750 MNXM75270 Physoperuvine Physoperuvine C8H15NO 141 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH+]1[CH]2CCCC1(O)CC2 BKWVNPXVPQOROM-UHFFFAOYSA-O HMDB30338 8186 InChI=1S/C8H15NO/c1-9-7-3-2-5-8(9,10)6-4-7/h7,10H,2-6H2,1H3/p+1 C10864 cpd07751 MNXM12806 Pseudopelletierine Pseudopelletierine C9H15NO 153 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C[CH]2CCC[CH](C1)[NH+]2C RHWSKVCZXBAWLZ-OCAPTIKFSA-O HMDB34580 8607 InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3/p+1/t7-,8+ C10865 cpd07752 MNXM81652 Scopoline Scopoline C8H13NO2 155 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH+]1[CH]2C[CH]3C[CH]1[CH]([C@H]2O)O3 MEGPURSNXMUDAE-IKTQEEBSSA-O 9059 InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3/p+1/t4?,5?,6?,7-,8?/m0/s1 C10866 cpd07753 MNXM82836 Strobamine Strobamine C17H19NO2 269 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C[C@H](OC2=C1[CH]1CC[CH](C2)[NH+]1C)c1ccccc1 SMCUGCCLJBVSAQ-PIMMBPRGSA-O 9291 InChI=1S/C17H19NO2/c1-18-12-7-8-13(18)17-14(19)10-15(20-16(17)9-12)11-5-3-2-4-6-11/h2-6,12-13,15H,7-10H2,1H3/p+1/t12?,13?,15-/m0/s1 C10867 cpd07754 MNXM87226 Tigloidine Tigloidine C13H21NO2 223 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C(/C(=O)O[CH]1C[CH]2CC[CH](C1)[NH+]2C)\C UVHGSMZRSVGWDJ-RUDMXATFSA-O HMDB29875 9593 InChI=1S/C13H21NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h4,10-12H,5-8H2,1-3H3/p+1/b9-4+ C10868 cpd07755 MNXM88654 Valeroidine Valeroidine C13H23NO3 241 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(CC(=O)O[C@@H]1C[CH]2C[C@H]([CH](C1)[NH+]2C)O)C APLLVFVOTXZBFO-RUJICJSRSA-O 9923 InChI=1S/C13H23NO3/c1-8(2)4-13(16)17-10-5-9-6-12(15)11(7-10)14(9)3/h8-12,15H,4-7H2,1-3H3/p+1/t9?,10-,11?,12-/m1/s1 C10869 cpd07756 MNXM75257 Phyllanthostatin A Phyllanthostatin A C29H30O13 586 ModelSEED 0 1 0 null 0 -369.909 4.42056 null null null OC[C@H]1O[C@@H](OC(=O)c2c(COC(=O)C)cc3c(c2c2ccc4c(c2)OCO4)cc(c(c3)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O KQSAUOPDQAYSSQ-GPXXLQEOSA-N 8178 InChI=1S/C29H30O13/c1-13(31)38-11-16-6-15-8-19(36-2)20(37-3)9-17(15)23(14-4-5-18-21(7-14)40-12-39-18)24(16)28(35)42-29-27(34)26(33)25(32)22(10-30)41-29/h4-9,22,25-27,29-30,32-34H,10-12H2,1-3H3/t22-,25-,26+,27-,29+/m1/s1 C10870 cpd07757 MNXM60107 Picropodophyllin Picropodophyllin C22H22O8 414 ModelSEED 0 1 0 null 0 -170.41 4.01723 null null null COc1cc(cc(c1OC)OC)[C@H]1[C@@H]2C(=O)OC[CH]2[C@H](c2c1cc1OCOc1c2)O HMDB31452 25036;25035 C10871 cpd07758 MNXM9365 Pinoresinol Pinoresinol C20H22O6 358 ModelSEED 0 1 0 null 0 -117.38 3.33798 null null null COc1cc(ccc1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc(c(c1)OC)O HGXBRUKMWQGOIE-NSMLZSOPSA-N 67245 InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m1/s1 C20455 CPD-8906 cpd07759 MNXM77101 Plicatic acid Plicatic acid C20H21O10 421 ModelSEED -1 1 0 null 0 -286.86 2.72791 null null null COc1cc2C[C@@](O)(CO)[C@]([C@H](c2cc1O)c1cc(O)c(c(c1)OC)O)(O)C(=O)[O-] PGFBYAIGHPJFFJ-PWIZWCRZSA-M 8272 InChI=1S/C20H22O10/c1-29-14-5-10-7-19(27,8-21)20(28,18(25)26)16(11(10)6-12(14)22)9-3-13(23)17(24)15(4-9)30-2/h3-6,16,21-24,27-28H,7-8H2,1-2H3,(H,25,26)/p-1/t16-,19+,20+/m0/s1 C10873 cpd07760 MNXM12703 Podophyllotoxin Podophyllotoxin C22H22O8 414 ModelSEED 0 1 0 null 0 -170.41 4.01723 null null null COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O YJGVMLPVUAXIQN-XVVDYKMHSA-N HMDB15310 50305;45070;8280 InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1 C10874 CPD-8959 cpd07761 MNXM77153 Podophyllotoxone Podophyllotoxone C22H20O8 412 ModelSEED 0 1 0 null 0 -165.4 4.01561 null null null COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2C(=O)c2c1cc1OCOc1c2 ISCQYPPCSYRZOT-BKTGTZMESA-N 8281 InChI=1S/C22H20O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-19H,8-9H2,1-3H3/t13-,18+,19-/m0/s1 C10875 cpd07762 MNXM77157 Podorhizol beta-D-glucoside Podorhizol beta-D-glucoside C28H34O13 578 ModelSEED 0 1 0 null 0 -329.05 4.24001 null null null OC[C@H]1O[C@@H](O[C@@H]([C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)c2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O IETDTZKBVWFSKR-XYEVPOBGSA-N 27901;26166;8282 InChI=1S/C28H34O13/c1-34-18-8-14(9-19(35-2)26(18)36-3)25(41-28-24(32)23(31)22(30)20(10-29)40-28)21-15(11-37-27(21)33)6-13-4-5-16-17(7-13)39-12-38-16/h4-5,7-9,15,20-25,28-32H,6,10-12H2,1-3H3/t15-,20+,21-,22+,23-,24+,25+,28-/m0/s1 C10876 cpd07763 MNXM78316 Prostalidin A Prostalidin A C21H14O8 394 ModelSEED 0 1 0 null 0 -189.669 5.74713 null null null COc1c2OCOc2cc2c1cc1C(=O)OCc1c2c1cc2OCOc2cc1O SPDGJRPFXFRCMO-UHFFFAOYSA-N 8522 InChI=1S/C21H14O8/c1-24-19-10-2-11-13(6-25-21(11)23)18(9(10)3-17-20(19)29-8-28-17)12-4-15-16(5-14(12)22)27-7-26-15/h2-5,22H,6-8H2,1H3 C10877 cpd07764 MNXM80589 Randainol Randainol C18H18O3 282 ModelSEED 0 1 0 null 0 -9.53 2.28615 null null null C=CCc1ccc(c(c1)c1cc(/C=C/CO)ccc1O)O OUJJWPMPNAGHRR-HWKANZROSA-N 8775 InChI=1S/C18H18O3/c1-2-4-13-6-8-17(20)15(11-13)16-12-14(5-3-10-19)7-9-18(16)21/h2-3,5-9,11-12,19-21H,1,4,10H2/b5-3+ C10878 cpd07765 MNXM81566 Saucernetin Saucernetin C22H28O5 372 ModelSEED 0 1 0 null 0 -60.66 2.98396 null null null COc1cc(ccc1OC)[C@@H]1O[C@H]([C@H]([C@@H]1C)C)c1ccc(c(c1)OC)OC JLJAVUZBHSLLJL-HCIHMXRSSA-N 9041 InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21+,22+/m0/s1 C10879 cpd07766 MNXM81570 Savinin Savinin C20H16O6 352 ModelSEED 0 1 0 null 0 -92.31 5.11124 null null null O=C1OC[C@@H](/C/1=C\c1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 CMJGAYUQSLJSCR-ULIPXBITSA-N 9044 InChI=1S/C20H16O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,6-8,14H,5,9-11H2/b15-6+/t14-/m0/s1 C10880 cpd07767 MNXM81611 Schisantherin A Schisantherin A C30H32O9 536 ModelSEED 0 1 0 null 0 -173.16 4.88934 null null null COc1cc2c(c(c1OC)OC)c1c(cc3c(c1OC)OCO3)C[C@@H]([C@]([C@H]2OC(=O)c1ccccc1)(C)O)C UFCGDBKFOKKVAC-DSASHONVSA-N 9048 InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28-,30-/m0/s1 C10881 cpd07768 MNXM100792 Sesamin Sesamin C20H18O6 354 ModelSEED 0 1 0 null 0 -121.44 6.31608 null null null C1Oc2c(O1)cc(cc2)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 PEYUIKBAABKQKQ-AFHBHXEDSA-N HMDB34256 66470 InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1 C10882 CPD-8922 cpd07769 MNXM725423 Sesamolinol Sesamolinol C20H20O7 372 ModelSEED 0 1 0 null 0 -142.61 4.5433 null null null COc1cc(ccc1O)O[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 OJVGWDJIYBTWDS-AFHBHXEDSA-N HMDB33270 9127 InChI=1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m0/s1 C10883 CPD-8927 cpd07770 MNXM81927 Sesartemin Sesartemin C23H26O8 430 ModelSEED 0 1 0 null 0 -154.42 4.93534 null null null COc1cc(cc(c1OC)OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c2c(c1)OCO2 DHWUVPPRBIJJKS-VUEDXXQZSA-N HMDB38931 9128 InChI=1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3/t14-,15-,20+,21+/m0/s1 C10884 cpd07771 MNXM82145 Simplexoside Simplexoside C26H30O11 518 ModelSEED 0 1 0 null 0 -277.89 5.50539 null null null OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc3c(c2)OCO3)[C@@H]([C@H]([C@@H]1O)O)O USVLFVSHBLNSOC-WMYFGKAISA-N 9149 InChI=1S/C26H30O11/c1-31-18-6-12(3-5-17(18)36-26-23(30)22(29)21(28)20(8-27)37-26)24-14-9-33-25(15(14)10-32-24)13-2-4-16-19(7-13)35-11-34-16/h2-7,14-15,20-30H,8-11H2,1H3/t14-,15-,20+,21+,22-,23+,24+,25+,26+/m0/s1 C10885 cpd07772 MNXM82725 Steganacin Steganacin C24H24O9 456 ModelSEED 0 1 0 null 0 -207.86 4.80527 null null null COc1cc2C[C@H]3C(=O)OC[C@@H]3[C@H](c3c(c2c(c1OC)OC)cc1OCOc1c3)OC(=O)C XJTXBUKLGQCZHC-XFQAVAEZSA-N 9259 InChI=1S/C24H24O9/c1-11(25)33-21-14-8-18-17(31-10-32-18)7-13(14)20-12(5-15-16(21)9-30-24(15)26)6-19(27-2)22(28-3)23(20)29-4/h6-8,15-16,21H,5,9-10H2,1-4H3/t15-,16+,21+/m1/s1 C10886 cpd07773 MNXM82859 Styraxin Styraxin C20H18O7 370 ModelSEED 0 1 0 null 0 -156.99 3.84204 null null null COc1cc(ccc1O)[C@@H]1OC[C@@H]2[C@H]1C(=O)O[C@H]2c1ccc2c(c1)OCO2 ADTULSGZUFJGNI-WSFKTYETSA-N 9295 InChI=1S/C20H18O7/c1-23-15-6-11(2-4-13(15)21)19-17-12(8-24-19)18(27-20(17)22)10-3-5-14-16(7-10)26-9-25-14/h2-7,12,17-19,21H,8-9H2,1H3/t12-,17-,18+,19+/m1/s1 C10887 cpd07774 MNXM83159 Surinamensin Surinamensin C22H28O6 388 ModelSEED 0 1 0 null 0 -75.16 3.22695 null null null C/C=C/c1ccc(c(c1)OC)O[C@@H]([C@@H](c1cc(OC)c(c(c1)OC)OC)O)C LNEPYGTUEWFPKT-BUNWUOFNSA-N 9365 InChI=1S/C22H28O6/c1-7-8-15-9-10-17(18(11-15)24-3)28-14(2)21(23)16-12-19(25-4)22(27-6)20(13-16)26-5/h7-14,21,23H,1-6H3/b8-7+/t14-,21+/m1/s1 C10888 cpd07775 MNXM30154 (+)-Syringaresinol (+)-Syringaresinol C22H26O8 418 ModelSEED 0 1 0 null 0 -167.04 3.95248 null null null COc1cc(cc(c1O)OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)O KOWMJRJXZMEZLD-HCIHMXRSSA-N 47 InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m0/s1 C10889 cpd07776 MNXM30155 Acanthoside B Acanthoside B C28H36O13 580 ModelSEED 0 1 0 null 0 -325.52 4.86096 null null null OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O WEKCEGQSIIQPAQ-IRBNZIFYSA-N 28603;18456;48 InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20+,22+,23-,24+,25+,26+,28-/m0/s1 C10890 cpd07777 MNXM87517 Trachelogenin Trachelogenin C21H24O7 388 ModelSEED 0 1 0 null 0 -144.84 2.61833 null null null COc1cc(ccc1OC)C[C@H]1COC(=O)[C@]1(O)Cc1ccc(c(c1)OC)O YFVZKLQNMNKWSB-BTYIYWSLSA-N 9647 InChI=1S/C21H24O7/c1-25-17-7-5-13(9-19(17)27-3)8-15-12-28-20(23)21(15,24)11-14-4-6-16(22)18(10-14)26-2/h4-7,9-10,15,22,24H,8,11-12H2,1-3H3/t15-,21-/m0/s1 C10891 cpd07778 MNXM113867 (+)-Veraguensin (+)-Veraguensin C22H28O5 372 ModelSEED 0 1 0 null 0 -60.66 2.98396 null null null COc1cc(ccc1OC)[C@@H]1O[C@@H]([C@H]([C@@H]1C)C)c1ccc(c(c1)OC)OC JLJAVUZBHSLLJL-GKHNXXNSSA-N 69669 InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22+/m0/s1 C10892 cpd07779 MNXM81613 Wuweizisu C Wuweizisu C C22H24O6 384 ModelSEED 0 1 0 null 0 -107.08 6.25217 null null null COc1c2c(C[C@H](C)[C@@H](Cc3c2c(OC)c2c(c3)OCO2)C)cc2c1OCO2 HTBWBWWADZJXID-TXEJJXNPSA-N 10044 InChI=1S/C22H24O6/c1-11-5-13-7-15-19(27-9-25-15)21(23-3)17(13)18-14(6-12(11)2)8-16-20(22(18)24-4)28-10-26-16/h7-8,11-12H,5-6,9-10H2,1-4H3/t11-,12+ C10893 cpd07780 MNXM89245 Yangambin Yangambin C24H30O8 446 ModelSEED 0 1 0 null 0 -137.74 4.37327 null null null COc1cc(cc(c1OC)OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)OC HRLFUIXSXUASEX-RZTYQLBFSA-N 10088 InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3/t15-,16-,21+,22+/m0/s1 C10894 cpd07781 MNXM43108 Azafenidin Azafenidin C15H13Cl2N3O2 337 ModelSEED 0 1 0 null 0 127.31 5.85482 null null null C#CCOc1cc(c(cc1Cl)Cl)n1nc2n(c1=O)CCCC2 XOEMATDHVZOBSG-UHFFFAOYSA-N 2943 InChI=1S/C15H13Cl2N3O2/c1-2-7-22-13-9-12(10(16)8-11(13)17)20-15(21)19-6-4-3-5-14(19)18-20/h1,8-9H,3-7H2 C10895 cpd07782 MNXM43449 Benomyl Benomyl C14H18N4O3 290 ModelSEED 0 1 0 null 0 -58.76 2.28659 null null null CCCCNC(=O)n1/c(=N/C(=O)OC)/[nH]c2c1cccc2 RIOXQFHNBCKOKP-UHFFFAOYSA-N HMDB31767 3015 InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20) C10896 cpd07783 MNXM45514 Mecarzole Mecarzole C9H9N3O2 191 ModelSEED 0 1 0 null 0 -29.39 1.79691 null null null COC(=O)/N=c/1\[nH]c2c([nH]1)cccc2 TWFZGCMQGLPBSX-UHFFFAOYSA-N HMDB31769 3392 InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) C10897 cpd07784 MNXM34898 2-Benzimidazolylguanidine 2-Benzimidazolylguanidine C8H10N5 176 ModelSEED 1 1 0 null 0 59 2.2252 null null null NC(=[NH2+])Nc1nc2c([nH]1)cccc2 JJWCTKUQWXYIIU-UHFFFAOYSA-O 1026 InChI=1S/C8H9N5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H5,9,10,11,12,13)/p+1 C10898 cpd07785 MNXM40843 Allophanic acid, methyl ester Allophanic acid, methyl ester C3H6N2O3 118 ModelSEED 0 1 0 null 0 -123.41 1.03998 null null null COC(=O)NC(=O)N ICYIIEFSHYSYRV-UHFFFAOYSA-N 2600 InChI=1S/C3H6N2O3/c1-8-3(7)5-2(4)6/h1H3,(H3,4,5,6,7) C10899 cpd07786 MNXM61794 Methyl oxalate Methyl oxalate C4H6O4 118 ModelSEED 0 1 0 null 0 -155.44 0.890701 null null null COC(=O)C(=O)OC LOMVENUNSWAXEN-UHFFFAOYSA-N 6859 InChI=1S/C4H6O4/c1-7-3(5)4(6)8-2/h1-2H3 C10900 cpd07787 MNXM723322 2-Aminobenzimidazole 2-Aminobenzimidazole C7H8N3 134 ModelSEED 1 1 0 null 0 55.6 1.87525 null null null Nc1[nH]c2c([nH+]1)cccc2 JWYUFVNJZUSCSM-UHFFFAOYSA-O 27822;1016;19467 InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)/p+1 C10901 cpd07788 MNXM61730 Methyl 5-hydroxy-2-benzimidazole carbamate Methyl 5-hydroxy-2-benzimidazole carbamate C9H9N3O3 207 ModelSEED 0 1 0 null 0 -68.87 1.7893 null null null COC(=O)/N=c/1\[nH]c2c([nH]1)ccc(c2)O UINGPWWYGSJYAY-UHFFFAOYSA-N 6852 InChI=1S/C9H9N3O3/c1-15-9(14)12-8-10-6-3-2-5(13)4-7(6)11-8/h2-4,13H,1H3,(H2,10,11,12,14) C10902 cpd07789 MNXM46816 Cinmethylin Cinmethylin C18H26O2 274 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC([C@@]12CC[C@](O2)([C@@H](C1)OCc1ccccc1C)C)C QMTNOLKHSWIQBE-FGTMMUONSA-N 3708 InChI=1S/C18H26O2/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3/h5-8,13,16H,9-12H2,1-4H3/t16-,17+,18-/m1/s1 C10903 cpd07790 MNXM45151 Cabucine Cabucine C22H26N2O4 382 ModelSEED 0 1 0 null 0 -16.77 3.81584 null null null COc1ccc2c(c1)c1CC[NH+]3[C@H](c1[nH]2)C[C@H]1[C@H](C3)[C@H](C)OC=C1C(=O)OC DTDADHMBRZKXSC-IEGSVRCHSA-O 3287 InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-14-16-8-13(26-2)4-5-19(16)23-21(14)20(24)9-15(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,15,17,20,23H,6-7,9-10H2,1-3H3/p+1/t12-,15-,17+,20-/m0/s1 C10904 cpd07792 MNXM47304 Cloransulam-methyl Cloransulam-methyl C15H12ClFN5O5S 428 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC KMHFPORKGSMNLG-UHFFFAOYSA-M HMDB33147 3760 InChI=1S/C15H13ClFN5O5S/c1-3-27-15-18-10(17)7-11-19-14(20-22(11)15)28(24,25)21-12-8(13(23)26-2)5-4-6-9(12)16/h4-7H,3H2,1-2H3,(H,21,23)/p-1 C10907 cpd07793 MNXM53704 Fluthiacet-methyl Fluthiacet-methyl C15H15ClFN3O3S2 403 ModelSEED 0 1 0 null 0 -24.94 5.0124 null null null COC(=O)CSc1cc(/N=c/2\sc(=O)n3n2CCCC3)c(cc1Cl)F ZCNQYNHDVRPZIH-JXAWBTAJSA-N 5133 InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3/b18-14- C10908 cpd07794 MNXM61586 Methabenzthiazuron Methabenzthiazuron C10H11N3OS 221 ModelSEED 0 1 0 null 0 18.5 2.23544 null null null CNC(=O)N(c1nc2c(s1)cccc2)C RRVIAQKBTUQODI-UHFFFAOYSA-N 6803 InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14) C10909 cpd07795 MNXM35303 2-Methylthiobenzothiazole 2-Methylthiobenzothiazole C8H7NS2 181 ModelSEED 0 1 0 null 0 53.02 1.85135 null null null CSc1nc2c(s1)cccc2 UTBVIMLZIRIFFR-UHFFFAOYSA-N 1217 InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 C10910 cpd07796 MNXM44720 Bromacil Bromacil C9H13BrN2O2 261 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH](n1c(=O)[nH]c(c(c1=O)Br)C)C CTSLUCNDVMMDHG-UHFFFAOYSA-N 83658 InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) C10911 cpd07797 MNXM496786 Buprofezin Buprofezin C16H23N3OS 305 ModelSEED 0 1 0 null 0 63.15 4.26947 null null null CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C PRLVTUNWOQKEAI-VKAVYKQESA-N 39381 InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3/b17-14- C10912 cpd07798 MNXM724524 Cycloxydim Cycloxydim C17H27NO3S 325 ModelSEED 0 1 0 null 0 -19.4 3.80823 null null null CCC/C(=C/1\C(=O)C[CH](CC1=O)[CH]1CCCSC1)/NOCC GGWHBJGBERXSLL-NBVRZTHBSA-N 4033 InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3/b18-14+ C10913 cpd07799 MNXM724532 Cyprodinil Cyprodinil C14H15N3 225 ModelSEED 0 1 0 null 0 114 2.50846 null null null Cc1nc(Nc2ccccc2)nc(c1)C1CC1 HAORKNGNJCEJBX-UHFFFAOYSA-N HMDB34853 4045 InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) C10914 cpd07800 MNXM44458 Bispyribac acid Bispyribac acid C19H17N4O8 429 ModelSEED -1 1 0 null 0 -102.91 4.25106 null null null COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC RYVIXQCRCQLFCM-UHFFFAOYSA-M 3129 InChI=1S/C19H18N4O8/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4/h5-9H,1-4H3,(H,24,25)/p-1 C10915 cpd07801 MNXM34711 2-Dimethylamino-5,6-dimethylpyrimidin-4-ol 2-Dimethylamino-5,6-dimethylpyrimidin-4-ol C8H13N3O 167 ModelSEED 0 1 0 null 0 21.49 2.24186 null null null CN(c1nc(C)c(c(=O)[nH]1)C)C MUEHLDAHWSCFAG-UHFFFAOYSA-N 28308;1092;19572;38546 InChI=1S/C8H13N3O/c1-5-6(2)9-8(11(3)4)10-7(5)12/h1-4H3,(H,9,10,12) C10916 cpd07802 MNXM39155 PTCA PTCA C5H12NS5 246 ModelSEED 1 1 0 null 0 23 3.76404 null null null C[NH+](C1CSSSSSC1)C KKJUPNGICOCCDW-UHFFFAOYSA-O 2277 InChI=1S/C5H11NS5/c1-6(2)5-3-7-9-11-10-8-4-5/h5H,3-4H2,1-2H3/p+1 C10917 cpd07803 MNXM57292 Indeloxazine Indeloxazine C14H17NO2 231 ModelSEED 0 1 0 null 0 12.94 2.13677 null null null C1CO[CH](C[NH2+]1)COc1cccc2c1CC=C2 MADRVGBADLFHMO-UHFFFAOYSA-O 5894 InChI=1S/C14H17NO2/c1-3-11-4-2-6-14(13(11)5-1)17-10-12-9-15-7-8-16-12/h1-4,6,12,15H,5,7-10H2/p+1 C10918 cpd07804 MNXM61406 Mepanipyrim Mepanipyrim C14H13N3 223 ModelSEED 0 1 0 null 0 167.95 5.01331 null null null CC#Cc1nc(Nc2ccccc2)nc(c1)C CIFWZNRJIBNXRE-UHFFFAOYSA-N 6751 InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17) C10919 cpd07805 MNXM55332 Glycidol Glycidol C3H6O2 74 ModelSEED 0 1 0 null 0 -54.06 1.83806 null null null OC[CH]1CO1 CTKINSOISVBQLD-UHFFFAOYSA-N 30966;18722;5459 InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2 C10920 cpd07806 MNXM45027 Butyl acrylate Butyl acrylate C7H12O2 128 ModelSEED 0 1 0 null 0 -55.97 0.687643 null null null CCCCOC(=O)C=C CQEYYJKEWSMYFG-UHFFFAOYSA-N 3245 InChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3 C10921 cpd07807 MNXM34471 DMPS DMPS C3H7O3S3 187 ModelSEED -1 1 0 null 0 -116.921 1.48859 null null null SC[CH](CS(=O)(=O)[O-])S JLVSRWOIZZXQAD-UHFFFAOYSA-M 888 InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)/p-1 C10922 cpd07808 MNXM35345 NF NF C13H9NO2 211 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1ccc2c(c1)Cc1c2cccc1 XFOHWECQTFIEIX-UHFFFAOYSA-N 1224 InChI=1S/C13H9NO2/c15-14(16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2 C10923 cpd07809 MNXM39592 9-OHNF 9-OHNF C13H9NO3 227 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1ccc2c(c1)[CH](O)c1c2cccc1 ZUXWEWNCAHRWBV-UHFFFAOYSA-N 2333 InChI=1S/C13H9NO3/c15-13-11-4-2-1-3-9(11)10-6-5-8(14(16)17)7-12(10)13/h1-7,13,15H C10924 cpd07810 MNXM40048 Acetochlor Acetochlor C14H20ClNO2 269 ModelSEED 0 1 0 null 0 -22.03 1.77324 null null null CCOCN(c1c(C)cccc1CC)C(=O)CCl VTNQPKFIQCLBDU-UHFFFAOYSA-N 2394 InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 C10925 CPD-18950 cpd07811 MNXM56449 Hexazinone Hexazinone C12H20N4O2 252 ModelSEED 0 1 0 null 0 5.46 2.40517 null null null O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C CAWXEEYDBZRFPE-UHFFFAOYSA-N 5705 InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 C10926 cpd07812 MNXM57708 Irgarol 1051 Irgarol 1051 C11H19N5S 253 ModelSEED 0 1 0 null 0 93.55 2.97501 null null null CSc1nc(NC2CC2)nc(n1)NC(C)(C)C HDHLIWCXDDZUFH-UHFFFAOYSA-N 5962 InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) C10927 cpd07813 MNXM40499 Alachlor Alachlor C14H20ClNO2 269 ModelSEED 0 1 0 null 0 -22.03 1.77324 null null null COCN(c1c(CC)cccc1CC)C(=O)CCl XCSGPAVHZFQHGE-UHFFFAOYSA-N HMDB31766 2533 InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 C10928 CPD-18948 cpd07814 MNXM724963 Benalaxyl Benalaxyl C20H23NO3 325 ModelSEED 0 1 0 null 0 -34.26 2.17035 null null null COC(=O)[CH](N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C CJPQIRJHIZUAQP-UHFFFAOYSA-N 82777;82779 InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3 C10929 cpd07815 MNXM724948 Goltix Goltix C10H10N4O 202 ModelSEED 0 1 0 null 0 31.12 1.99907 null null null Cc1nnc(c(=O)n1N)c1ccccc1 VHCNQEUWZYOAEV-UHFFFAOYSA-N 6791 InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 C10930 cpd07816 MNXM44954 Butachlor Butachlor C17H26ClNO2 311 ModelSEED 0 1 0 null 0 -17.17 1.84358 null null null CCCCOCN(c1c(CC)cccc1CC)C(=O)CCl HKPHPIREJKHECO-UHFFFAOYSA-N 3230 InChI=1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3 C10931 CPD-18941 cpd07817 MNXM45718 Carpropamid Carpropamid C15H18Cl3NO 333 ModelSEED 0 1 0 null 0 9.01 2.33196 null null null CCC1(C(=O)N[CH](c2ccc(cc2)Cl)C)[CH](C1(Cl)Cl)C RXDMAYSSBPYBFW-UHFFFAOYSA-N 3434 InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20) C10932 cpd07818 MNXM41778 Amidosulfuron Amidosulfuron C9H14N5O7S2 368 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1cc(OC)nc(n1)NC(=O)[N-]S(=O)(=O)N(S(=O)(=O)C)C CTTHWASMBLQOFR-UHFFFAOYSA-M 2635 InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15)/p-1 C10933 cpd07819 MNXM34597 DCB DCB C7H5Cl2NO 189 ModelSEED 0 1 0 null 0 -21.33 1.44783 null null null NC(=O)c1c(Cl)cccc1Cl JHSPCUHPSIUQRB-UHFFFAOYSA-N 28435;19393;942 InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) C10934 cpd07820 MNXM63094 DEET DEET C12H17NO 191 ModelSEED 0 1 0 null 0 6.06 1.53719 null null null CCN(C(=O)c1cccc(c1)C)CC MMOXZBCLCQITDF-UHFFFAOYSA-N 7071;21448 InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 C10935 cpd07821 MNXM63139 DEGA DEGA C21H28N3O2 354 ModelSEED 1 1 0 null 0 9.07 2.60733 null null null CC[NH+](CC(=O)Nc1ccc(cc1)C(=O)Nc1c(C)cccc1C)CC KWYCPUNAAYFHAK-UHFFFAOYSA-O 7085 InChI=1S/C21H27N3O2/c1-5-24(6-2)14-19(25)22-18-12-10-17(11-13-18)21(26)23-20-15(3)8-7-9-16(20)4/h7-13H,5-6,14H2,1-4H3,(H,22,25)(H,23,26)/p+1 C10936 cpd07822 MNXM43462 Methyl bensulfuron Methyl bensulfuron C16H17N4O7S 409 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1nc(nc(c1)OC)NC(=O)[N-]S(=O)(=O)Cc1ccccc1C(=O)OC XMQFTWRPUQYINF-UHFFFAOYSA-M 3017 InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)/p-1 C10937 cpd07823 MNXM63096 DEPA DEPA C12H17NO 191 ModelSEED 0 1 0 null 0 10.86 1.4738 null null null CCN(C(=O)Cc1ccccc1)CC UXDAWVUDZLBBAM-UHFFFAOYSA-N HMDB32635 27643;21449;7072 InChI=1S/C12H17NO/c1-3-13(4-2)12(14)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3 C10938 cpd07824 MNXM53543 EMTDB EMTDB C19H20F3NO3 367 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCN(C(=O)c1ccc(cc1c1ccc(c(c1)OC)OC)C(F)(F)F)C XFOXDUJCOHBXRC-UHFFFAOYSA-N 7266 InChI=1S/C19H20F3NO3/c1-5-23(2)18(24)14-8-7-13(19(20,21)22)11-15(14)12-6-9-16(25-3)17(10-12)26-4/h6-11H,5H2,1-4H3 C10939 cpd07825 MNXM52284 Epicainide Epicainide C21H26N2O2 338 ModelSEED 0 1 0 null 0 32.69 1.98767 null null null CC[NH+]1CCC[CH]1CNC(=O)C(c1ccccc1)(c1ccccc1)O LMXFPUVUUSHCMM-UHFFFAOYSA-O 4804 InChI=1S/C21H26N2O2/c1-2-23-15-9-14-19(23)16-22-20(24)21(25,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,25H,2,9,14-16H2,1H3,(H,22,24)/p+1 C10940 cpd07826 MNXM54014 Furalaxyl Furalaxyl C17H19NO4 301 ModelSEED 0 1 0 null 0 -70.5 2.19037 null null null COC(=O)[CH](N(c1c(C)cccc1C)C(=O)c1ccco1)C CIEXPHRYOLIQQD-UHFFFAOYSA-N 82787 InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-10,13H,1-4H3 C10941 cpd07827 MNXM57265 Inabenfide Inabenfide C19H15ClN2O2 338 ModelSEED 0 1 0 null 0 37.45 2.34487 null null null Clc1ccc(c(c1)[CH](c1ccccc1)O)NC(=O)c1ccncc1 PFDCOZXELJAUTR-UHFFFAOYSA-N 5887 InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) C10942 cpd07828 MNXM46363 Chlorimuron ethyl Chlorimuron ethyl C15H14ClN4O6S 413 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCOC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)Nc1nc(Cl)cc(n1)OC NSWAMPCUPHPTTC-UHFFFAOYSA-M 47319 InChI=1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)/p-1 C10943 cpd07829 MNXM57840 Isobutylphendienamide Isobutylphendienamide C16H21NO 243 ModelSEED 0 1 0 null 0 45.25 1.51418 null null null CC(CNC(=O)/C=C/C=C/Cc1ccccc1)C APSXSFZATMGGAT-HCFISPQYSA-N 5990 InChI=1S/C16H21NO/c1-14(2)13-17-16(18)12-8-4-7-11-15-9-5-3-6-10-15/h3-10,12,14H,11,13H2,1-2H3,(H,17,18)/b7-4+,12-8+ C10944 cpd07830 MNXM4498 Caffeyl aldehyde Caffeyl aldehyde C9H8O3 164 ModelSEED 0 1 0 null 0 -58.53 1.27319 null null null O=C/C=C/c1ccc(c(c1)O)O AXMVYSVVTMKQSL-OWOJBTEDSA-N 28323;22981;3294;75315 InChI=1S/C9H8O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-6,11-12H/b2-1+ C10945 CPD-18120 cpd07831 MNXM61989 Metsulfuron methyl Metsulfuron methyl C14H14N5O6S 380 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC RSMUVYRMZCOLBH-UHFFFAOYSA-M 39678;6910 InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)/p-1 C10946 cpd07832 MNXM724962 Metalaxyl Metalaxyl C15H21NO4 279 ModelSEED 0 1 0 null 0 -92.71 1.78577 null null null COCC(=O)N(c1c(C)cccc1C)[CH](C(=O)OC)C ZQEIXNIJLIKNTD-UHFFFAOYSA-N HMDB31802 82790 InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 C10947 cpd07833 MNXM724950 Metazachlor Metazachlor C14H16ClN3O 277 ModelSEED 0 1 0 null 0 51.28 2.10273 null null null ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1 STEPQTYSZVCJPV-UHFFFAOYSA-N 6798 InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 C10948 cpd07834 MNXM725062 Nicosulfuron Nicosulfuron C15H17N6O6S 409 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1cc(OC)nc(n1)NC(=O)[N-]S(=O)(=O)c1ncccc1C(=O)N(C)C RTCOGUMHFFWOJV-UHFFFAOYSA-M 7554 InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)/p-1 C10949 cpd07835 MNXM78324 Prosulfuron Prosulfuron C15H15F3N5O4S 418 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1ccccc1CCC(F)(F)F LTUNNEGNEKBSEH-UHFFFAOYSA-M 8523 InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24)/p-1 C10950 cpd07836 MNXM63213 ITOPA ITOPA C20H16ClF3N2O2S 440 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(N(c1snc(c1Cl)C)C)Cc1ccc(cc1)Oc1ccc(cc1)C(F)(F)F AWUHASQZSYOAQH-UHFFFAOYSA-N 7100 InChI=1S/C20H16ClF3N2O2S/c1-12-18(21)19(29-25-12)26(2)17(27)11-13-3-7-15(8-4-13)28-16-9-5-14(6-10-16)20(22,23)24/h3-10H,11H2,1-2H3 C10951 cpd07837 MNXM725398 Rimsulfuron Rimsulfuron C14H16N5O7S2 430 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1cc(OC)nc(n1)NC(=O)[N-]S(=O)(=O)c1ncccc1S(=O)(=O)CC MEFOUWRMVYJCQC-UHFFFAOYSA-M 8866 InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)/p-1 C10952 cpd07838 MNXM61966 Metolachlor Metolachlor C15H22ClNO2 283 ModelSEED 0 1 0 null 0 -22.22 1.78802 null null null COC[CH](N(c1c(C)cccc1CC)C(=O)CCl)C WVQBLGZPHOPPFO-UHFFFAOYSA-N 83645 InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 C10953 CPD-18949 cpd07839 MNXM64224 Naproanilide Naproanilide C19H17NO2 291 ModelSEED 0 1 0 null 0 19.041 2.7117 null null null C[CH](C(=O)Nc1ccccc1)Oc1ccc2c(c1)cccc2 LVKTWOXHRYGDMM-UHFFFAOYSA-N 7475 InChI=1S/C19H17NO2/c1-14(19(21)20-17-9-3-2-4-10-17)22-18-12-11-15-7-5-6-8-16(15)13-18/h2-14H,1H3,(H,20,21) C10954 cpd07840 MNXM83049 Sulfometuron methyl Sulfometuron methyl C15H15N4O5S 363 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)Nc1nc(C)cc(n1)C ZDXMLEQEMNLCQG-UHFFFAOYSA-M 39645;9348 InChI=1S/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)/p-1 C10955 CPD0-1692 cpd07841 MNXM725102 Oxycarboxin Oxycarboxin C12H13NO4S 267 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(C1=C(C)OCCS1(=O)=O)Nc1ccccc1 AMEKQAFGQBKLKX-UHFFFAOYSA-N 7858 InChI=1S/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14) C10956 cpd07842 MNXM86982 Thifensulfuron methyl Thifensulfuron methyl C12H12N5O6S2 386 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1ccsc1C(=O)OC AHTPATJNIAFOLR-UHFFFAOYSA-M 83453;9545 InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)/p-1 C10957 cpd07843 MNXM78067 Prinomide Prinomide C15H13N3O2 267 ModelSEED 0 1 0 null 0 37.61 5.17959 null null null N#C[CH](C(=O)c1cccn1C)C(=O)Nc1ccccc1 KBQUAIAGRLAZGP-UHFFFAOYSA-N 8415 InChI=1S/C15H13N3O2/c1-18-9-5-8-13(18)14(19)12(10-16)15(20)17-11-6-3-2-4-7-11/h2-9,12H,1H3,(H,17,20) C10958 cpd07844 MNXM86874 NSK-850 NSK-850 C16H18ClNO2S 323 ModelSEED 0 1 0 null 0 13.82 2.12904 null null null ClCC(=O)N(c1c(C)cccc1C)Cc1sccc1OC KDWQYMVPYJGPHS-UHFFFAOYSA-N 9520 InChI=1S/C16H18ClNO2S/c1-11-5-4-6-12(2)16(11)18(15(19)9-17)10-14-13(20-3)7-8-21-14/h4-8H,9-10H2,1-3H3 C10959 cpd07845 MNXM87958 Triforine Triforine C10H14Cl6N4O2 432 ModelSEED 0 1 0 null 0 -20.38 2.7733 null null null O=CN[CH](C(Cl)(Cl)Cl)N1CCN(CC1)[CH](C(Cl)(Cl)Cl)NC=O RROQIUMZODEXOR-UHFFFAOYSA-N 9715 InChI=1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22) C10960 cpd07846 MNXM87728 Triasulfuron Triasulfuron C14H15ClN5O5S 400 ModelSEED -1 1 0 null 0 10000000 10000000 null null null ClCCOc1ccccc1S(=O)(=O)[N-]C(=O)Nc1nc(C)nc(n1)OC XOPFESVZMSQIKC-UHFFFAOYSA-M 9673 InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21)/p-1 C10961 cpd07847 MNXM725804 Tribenuron-methyl Tribenuron-methyl C15H16N5O6S 394 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1nc(C)nc(n1)N(C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC)C VLCQZHSMCYCDJL-UHFFFAOYSA-M 9678;39705 InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)/p-1 C10962 cpd07848 MNXM83620 Terbacil Terbacil C9H13ClN2O2 216 ModelSEED 0 1 0 null 0 -53.53 1.58995 null null null Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C NBQCNZYJJMBDKY-UHFFFAOYSA-N 9447 InChI=1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14) C10963 cpd07849 MNXM43452 Benoxacor Benoxacor C11H11Cl2NO2 259 ModelSEED 0 1 0 null 0 -31.57 1.97929 null null null C[CH]1COc2c(N1C(=O)C(Cl)Cl)cccc2 PFJJMJDEVDLPNE-UHFFFAOYSA-N 3016 InChI=1S/C11H11Cl2NO2/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h2-5,7,10H,6H2,1H3 C10964 cpd07850 MNXM43466 Bentazone Bentazone C10H12N2O3S 240 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(N1C(=O)c2ccccc2NS1(=O)=O)C NAOVGCATEZPXLJ-UHFFFAOYSA-M 3018 InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7H,1-2H3,(H,11,13)/p-1 C10965 cpd07851 MNXM46515 Chlorpromazine N-oxide Chlorpromazine N-oxide C17H19ClN2OS 334 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc2c(c1)N(CCCN(=O)(C)C)c1c(S2)cccc1 LFDFWIIFGRXCFR-UHFFFAOYSA-N HMDB60573 3648 InChI=1S/C17H19ClN2OS/c1-20(2,21)11-5-10-19-14-6-3-4-7-16(14)22-17-9-8-13(18)12-15(17)19/h3-4,6-9,12H,5,10-11H2,1-2H3 C10966 cpd07852 MNXM53662 Fluperlapine Fluperlapine C19H20FN3 309 ModelSEED 0 1 0 null 0 92.57 3.54978 null null null C[NH+]1CCN(CC1)C1=Nc2cc(F)ccc2Cc2c1cccc2 OBWGMKKHCLHVIE-UHFFFAOYSA-O 5122 InChI=1S/C19H20FN3/c1-22-8-10-23(11-9-22)19-17-5-3-2-4-14(17)12-15-6-7-16(20)13-18(15)21-19/h2-7,13H,8-12H2,1H3/p+1 C10967 cpd07853 MNXM57095 Idazoxan Idazoxan C11H13N2O2 205 ModelSEED 1 1 0 null 0 -3.31 2.6725 null null null C1CNC(=[NH+]1)[CH]1COc2c(O1)cccc2 HPMRFMKYPGXPEP-UHFFFAOYSA-O 5862 InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)/p+1 C10968 cpd07854 MNXM81585 SC-1271 SC-1271 C18H14ClN2O4 357 ModelSEED -1 1 0 null 0 -44.91 2.46573 null null null CCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1)Cl)C(=O)[O-] VFYQJNIDOUTUCX-UHFFFAOYSA-M 8981 InChI=1S/C18H15ClN2O4/c1-2-10-25-14-5-3-4-13-15(14)17(22)16(18(23)24)20-21(13)12-8-6-11(19)7-9-12/h3-9H,2,10H2,1H3,(H,23,24)/p-1 C10969 cpd07855 MNXM43424 SK&F 86466 SK&F 86466 C11H14ClN 195 ModelSEED 0 1 0 null 0 59.07 1.8166 null null null C[NH+]1CCc2c(CC1)cccc2Cl RSRUDTPYRBLHEO-UHFFFAOYSA-O 8986 InChI=1S/C11H14ClN/c1-13-7-5-9-3-2-4-11(12)10(9)6-8-13/h2-4H,5-8H2,1H3/p+1 C10970 cpd07856 MNXM57975 Isoimide Isoimide C14H12BrNO2 306 ModelSEED 0 1 0 null 0 52.6 4.71275 null null null Brc1ccc(cc1)/N=C/1\OC(=O)C2=C1CCCC2 VZUHQRBBQSLSHS-SSZFMOIBSA-N 6020 InChI=1S/C14H12BrNO2/c15-9-5-7-10(8-6-9)16-13-11-3-1-2-4-12(11)14(17)18-13/h5-8H,1-4H2/b16-13- C10971 cpd07857 MNXM57218 Imide Imide C14H12BrNO2 306 ModelSEED 0 1 0 null 0 26.74 2.74354 null null null O=C1C2=C(C(=O)N1c1ccc(cc1)Br)CCCC2 DEMFUFJSZCRLRV-UHFFFAOYSA-N 5877 InChI=1S/C14H12BrNO2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h5-8H,1-4H2 C10972 cpd07858 MNXM86915 Thiadiazolidinone Thiadiazolidinone C12H12BrN3OS 326 ModelSEED 0 1 0 null 0 92.46 4.8236 null null null Brc1ccc(cc1)/N=c/1\sc(=O)n2n1CCCC2 UXHCYSLUHBOEGI-KAMYIIQDSA-N 9529 InChI=1S/C12H12BrN3OS/c13-9-3-5-10(6-4-9)14-11-15-7-1-2-8-16(15)12(17)18-11/h3-6H,1-2,7-8H2/b14-11- C10973 cpd07859 MNXM5844 4-Methylaminobutanal 4-Methylaminobutanal C5H12NO 102 ModelSEED 1 1 0 null 0 -23.24 0.958205 null null null C[NH2+]CCCC=O PJZBKCVVFPTFAW-UHFFFAOYSA-O 1894 InChI=1S/C5H11NO/c1-6-4-2-3-5-7/h5-6H,2-4H2,1H3/p+1 C10974 CPD-7993 cpd07860 MNXM87749 Triazolidinonethione Triazolidinonethione C12H12BrN3OS 326 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Brc1ccc(cc1)n1c(=O)n2n(c1=S)CCCC2 JJFWXELSEBZXEF-UHFFFAOYSA-N 9677 InChI=1S/C12H12BrN3OS/c13-9-3-5-10(6-4-9)16-11(17)14-7-1-2-8-15(14)12(16)18/h3-6H,1-2,7-8H2 C10975 cpd07861 MNXM35289 1-Oxa-2-oxo-3-methylcycloheptane 1-Oxa-2-oxo-3-methylcycloheptane C7H12O2 128 ModelSEED 0 1 0 null 0 -57.09 1.2861 null null null O=C1OCCCC[CH]1C IYBOGQYZTIIPNI-UHFFFAOYSA-N 663 InChI=1S/C7H12O2/c1-6-4-2-3-5-9-7(6)8/h6H,2-5H2,1H3 C10976 cpd07862 MNXM86914 Thiadiazolidinethione Thiadiazolidinethione C12H12BrN3S2 342 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Brc1ccc(cc1)/N=c/1\sc(=S)n2n1CCCC2 ICRCGJXKHDVZBV-KAMYIIQDSA-N 9528 InChI=1S/C12H12BrN3S2/c13-9-3-5-10(6-4-9)14-11-15-7-1-2-8-16(15)12(17)18-11/h3-6H,1-2,7-8H2/b14-11- C10977 cpd07863 MNXM87747 Triazolidinedithione Triazolidinedithione C12H12BrN3S2 342 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Brc1ccc(cc1)n1c(=S)n2n(c1=S)CCCC2 LXNKRCQRMCZKJB-UHFFFAOYSA-N 9676 InChI=1S/C12H12BrN3S2/c13-9-3-5-10(6-4-9)16-11(17)14-7-1-2-8-15(14)12(16)18/h3-6H,1-2,7-8H2 C10978 cpd07864 MNXM46531 Chlozolinate Chlozolinate C13H11Cl2NO5 331 ModelSEED 0 1 0 null 0 -146.23 1.84165 null null null CCOC(=O)C1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl IGUYEXXAGBDLLX-UHFFFAOYSA-N 3656;83557 InChI=1S/C13H11Cl2NO5/c1-3-20-11(18)13(2)10(17)16(12(19)21-13)9-5-7(14)4-8(15)6-9/h4-6H,3H2,1-2H3 C10979 cpd07865 MNXM44259 Bifenthrin Bifenthrin C23H22ClF3O2 422 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C([CH]1[CH](C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1cccc(c1C)c1ccccc1 OMFRMAHOUUJSGP-IRHGGOMRSA-N 3093;87579 InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-/t18-,20-/m0/s1 C10980 cpd07866 MNXM88883 Vinclozolin Vinclozolin C12H9Cl2NO3 285 ModelSEED 0 1 0 null 0 -49.23 1.82377 null null null C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl FSCWZHGZWWDELK-UHFFFAOYSA-N 83732 InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3 C10981 cpd07867 MNXM48251 Cyfluthrin Cyfluthrin C22H18Cl2FNO3 433 ModelSEED 0 1 0 null 0 -21.59 5.73518 null null null N#C[CH](c1ccc(c(c1)Oc1ccccc1)F)OC(=O)[CH]1[CH](C1(C)C)C=C(Cl)Cl QQODLKZGRKWIFG-UHFFFAOYSA-N 4034 InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3 C10982 cpd07868 MNXM724526 Cyhalothrin Cyhalothrin C23H19ClF3NO3 449 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#C[CH](c1cccc(c1)Oc1ccccc1)OC(=O)[CH]1[CH](C1(C)C)/C=C(/C(F)(F)F)\Cl ZXQYGBMAQZUVMI-UNOMPAQXSA-N 4035 InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12- C10983 cpd07869 MNXM724528 Cypermethrin Cypermethrin C22H19Cl2NO3 415 ModelSEED 0 1 0 null 0 19.39 5.56433 null null null N#C[CH](c1cccc(c1)Oc1ccccc1)OC(=O)[CH]1[CH](C1(C)C)C=C(Cl)Cl KAATUXNTWXVJKI-UHFFFAOYSA-N 4042 InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3 C10984 cpd07870 MNXM48999 Decamethrin Decamethrin C22H19Br2NO3 505 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)C=C(Br)Br OWZREIFADZCYQD-NSHGMRRFSA-N HMDB41866 4388 InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1 C10985 cpd07871 MNXM78116 Procymidone Procymidone C13H11Cl2NO2 283 ModelSEED 0 1 0 null 0 -29.02 6.47179 null null null O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C QXJKBPAVAHBARF-BETUJISGSA-N 8450 InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3/t12-,13+ C10986 cpd07872 MNXM63191 NDPS NDPS C10H7Cl2NO2 243 ModelSEED 0 1 0 null 0 -25.16 1.69187 null null null O=C1CCC(=O)N1c1cc(Cl)cc(c1)Cl CFZLNRGUBAVQNO-UHFFFAOYSA-N 7087 InChI=1S/C10H7Cl2NO2/c11-6-3-7(12)5-8(4-6)13-9(14)1-2-10(13)15/h3-5H,1-2H2 C10987 cpd07873 MNXM53263 Pydrin Pydrin C25H22ClNO3 419 ModelSEED 0 1 0 null 0 10.4 5.5548 null null null N#C[CH](c1cccc(c1)Oc1ccccc1)OC(=O)[CH](c1ccc(cc1)Cl)C(C)C NYPJDWWKZLNGGM-UHFFFAOYSA-N HMDB31791 5014 InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3 C10988 cpd07874 MNXM53716 Fluvalinate Fluvalinate C26H22ClF3N2O3 502 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#C[CH](c1cccc(c1)Oc1ccccc1)OC(=O)[CH](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F INISTDXBRIBGOC-UHFFFAOYSA-N 5135 InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3 C10989 cpd07875 MNXM53548 S-23031 S-23031 C21H23ClFNO5 423 ModelSEED 0 1 0 null 0 -116.15 3.03116 null null null CCCCCOC(=O)COc1cc(c(cc1Cl)F)N1C(=O)C2=C(C1=O)CCCC2 IRECWLYBCAZIJM-UHFFFAOYSA-N HMDB34860 5104 InChI=1S/C21H23ClFNO5/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27/h10-11H,2-9,12H2,1H3 C10990 cpd07876 MNXM80700 Resmethrin Resmethrin C22H26O3 338 ModelSEED 0 1 0 null 0 6.46 2.4099 null null null CC(=C[CH]1[CH](C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C VEMKTZHHVJILDY-UHFFFAOYSA-N 8811 InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3 C10991 cpd07877 MNXM83483 Tefluthrin Tefluthrin C17H14ClF7O2 418 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C([CH]1[CH](C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C ZFHGXWPMULPQSE-WTKPLQERSA-N 78107 InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/b9-4- C10992 cpd07878 MNXM53551 S-23121 S-23121 C18H15ClFNO3 347 ModelSEED 0 1 0 null 0 58.43 6.05727 null null null C#C[CH](Oc1cc(c(cc1Cl)F)N1C(=O)C2=C(C1=O)CCCC2)C ONNQFZOZHDEENE-UHFFFAOYSA-N 5105 InChI=1S/C18H15ClFNO3/c1-3-10(2)24-16-9-15(14(20)8-13(16)19)21-17(22)11-6-4-5-7-12(11)18(21)23/h1,8-10H,4-7H2,2H3 C10993 cpd07879 MNXM527212 Amdro Amdro C25H24F6N4 494 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1(C)CNC(=[NH+]C1)/N=N/C(=C\Cc1ccc(cc1)C(F)(F)F)/C=C/c1ccc(cc1)C(F)(F)F IQVNEKKDSLOHHK-FNCQTZNRSA-N 2630;38531 InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/b13-7+,14-8+ C10994 cpd07880 MNXM41898 Mitac Mitac C19H23N3 293 ModelSEED 0 1 0 null 0 135.23 6.78425 null null null CN(/C=[NH+]/c1ccc(cc1C)C)/C=[NH+]/c1ccc(cc1C)C QXAITBQSYVNQDR-ZIOPAAQOSA-P 2665 InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3/p+2/b20-12+,21-13+ C10995 cpd07881 MNXM48731 Daminozide Daminozide C6H11N2O3 159 ModelSEED -1 1 0 null 0 -94.96 1.34499 null null null CN(NC(=O)CCC(=O)[O-])C NOQGZXFMHARMLW-UHFFFAOYSA-M 4312 InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)/p-1 C10996 cpd07882 MNXM55756 Guazatine Guazatine C18H44N7 358 ModelSEED 3 1 0 null 0 43.15 3.46109 null null null NC(=[NH2+])NCCCCCCCC[NH2+]CCCCCCCCNC(=[NH2+])N RONFGUROBZGJKP-UHFFFAOYSA-Q 5569 InChI=1S/C18H41N7/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25)/p+3 C10997 GUAZATINE cpd07883 MNXM3228 4-Aminobiphenyl 4-Aminobiphenyl C12H11N 169 ModelSEED 0 1 0 null 0 67.26 1.62005 null null null Nc1ccc(cc1)c1ccccc1 DMVOXQPQNTYEKQ-UHFFFAOYSA-N HMDB13195 47687 1784 InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2 C10998 cpd07884 MNXM37093 Methylenebis(chloroaniline) Methylenebis(chloroaniline) C13H12Cl2N2 266 ModelSEED 0 1 0 null 0 62.22 2.32617 null null null Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N IBOFVQJTBBUKMU-UHFFFAOYSA-N 28124;1741;20264 InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2 C10999 cpd07885 MNXM50502 DCNA DCNA C6H4Cl2N2O2 206 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1cc(Cl)c(c(c1)Cl)N BIXZHMJUSMUDOQ-UHFFFAOYSA-N 27864;19392;941 InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2 C11000 cpd07886 MNXM34607 DEA DEA C10H15N 149 ModelSEED 0 1 0 null 0 33.62 1.11853 null null null CCc1cccc(c1N)CC FOYHNROGBXVLLX-UHFFFAOYSA-N HMDB32782 27880;19397;950 InChI=1S/C10H15N/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4,11H2,1-2H3 C11001 CPD-18946 cpd07887 MNXM57934 Isofenphos Isofenphos C15H24NO4PS 345 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C HOQADATXFBOEGG-UHFFFAOYSA-N HMDB31796 6009 InChI=1S/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22) C11002 cpd07888 MNXM34524 2,4-DMA 2,4-DMA C8H11N 121 ModelSEED 0 1 0 null 0 30.38 1.10466 null null null Cc1ccc(c(c1)C)N CZZZABOKJQXEBO-UHFFFAOYSA-N 27840;19359;917 InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3 C11003 cpd07889 MNXM2917 2,6-DMA 2,6-DMA C8H11N 121 ModelSEED 0 1 0 null 0 30.38 1.10466 null null null Cc1cccc(c1N)C UFFBMTHBGFGIHF-UHFFFAOYSA-N HMDB60677 28738;19404;956 InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3 C11004 26dmani cpd07890 MNXM724853 Isoproturon Isoproturon C12H18N2O 206 ModelSEED 0 1 0 null 0 2 1.73483 null null null O=C(N(C)C)Nc1ccc(cc1)C(C)C PUIYMUZLKQOUOZ-UHFFFAOYSA-N 6049 InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) C11005 cpd07891 MNXM5441 2,4-DNT 2,4-DNT C7H6N2O4 182 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1ccc(c(c1)N(=O)=O)C RMBFBMJGBANMMK-UHFFFAOYSA-N 920 InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3 C11006 CPD-9132 cpd07892 MNXM60198 Linuron Linuron C9H10Cl2N2O2 248 ModelSEED 0 1 0 null 0 -29.8 2.04888 null null null CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C XKJMBINCVNINCA-UHFFFAOYSA-N 6482 InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) C11007 CPD-16760 cpd07893 MNXM14152 2,6-DNT 2,6-DNT C7H6N2O4 182 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1c(cccc1N(=O)=O)N(=O)=O XTRDKALNCIHHNI-UHFFFAOYSA-N 957 InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3 C11008 CPD-9133 cpd07894 MNXM46337 Chlorbromuron Chlorbromuron C9H10BrClN2O2 293 ModelSEED 0 1 0 null 0 -21.84 2.26374 null null null CON(C(=O)Nc1ccc(c(c1)Cl)Br)C NLYNUTMZTCLNOO-UHFFFAOYSA-N 3608 InChI=1S/C9H10BrClN2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) C11009 cpd07895 MNXM35065 2-Fluoroaniline 2-Fluoroaniline C6H6FN 111 ModelSEED 0 1 0 null 0 -7.34 1.55295 null null null Nc1ccccc1F FTZQXOJYPFINKJ-UHFFFAOYSA-N 27526;1095;19575;39639;422230 InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 C11010 cpd07896 MNXM61979 Dosanex Dosanex C10H13ClN2O2 228 ModelSEED 0 1 0 null 0 -27.99 1.8964 null null null COc1ccc(cc1Cl)NC(=O)N(C)C DSRNRYQBBJQVCW-UHFFFAOYSA-N 6907 InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) C11011 cpd07897 MNXM725156 Pencycuron Pencycuron C19H21ClN2O 328 ModelSEED 0 1 0 null 0 54.92 2.40941 null null null Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1 OGYFATSSENRIKG-UHFFFAOYSA-N 7957 InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) C11012 cpd07898 MNXM36450 3-Fluoroaniline 3-Fluoroaniline C6H6FN 111 ModelSEED 0 1 0 null 0 -7.34 1.55295 null null null Nc1cccc(c1)F QZVQQUVWFIZUBQ-UHFFFAOYSA-N 27873;1503;190253;20019 InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2 C11013 cpd07899 MNXM723460 4-Fluoroaniline 4-Fluoroaniline C6H6FN 111 ModelSEED 0 1 0 null 0 -7.34 1.55295 null null null Nc1ccc(cc1)F KRZCOLNOCZKSDF-UHFFFAOYSA-N 28546;142402;1827;20362 InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 C11014 cpd07900 MNXM40597 Aldicarb Aldicarb C7H14N2O2S 190 ModelSEED 0 1 0 null 0 -48.91 3.38158 null null null CNC(=O)O/N=C/C(SC)(C)C QGLZXHRNAYXIBU-WEVVVXLNSA-N 2555 InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+ C11015 cpd07901 MNXM17317 Diphenylamine Diphenylamine C12H11N 169 ModelSEED 0 1 0 null 0 73.7 1.63508 null null null c1ccc(cc1)Nc1ccccc1 DMBHHRLKUKUOEG-UHFFFAOYSA-N HMDB32562 4640 InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H C11016 CPD-9937 cpd07902 MNXM724865 BAS 490 F BAS 490 F C18H19NO4 313 ModelSEED 0 1 0 null 0 -40.3 3.84841 null null null CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC ZOTBXTZVPHCKPN-HTXNQAPBSA-N 2962 InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+ C11017 cpd07903 MNXM43177 Azinphos methyl Azinphos methyl C10H12N3O3PS2 317 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COP(=S)(SCn1nnc2c(c1=O)cccc2)OC CJJOSEISRRTUQB-UHFFFAOYSA-N 2953 InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 C11018 cpd07904 MNXM73090 Pendimethalin Pendimethalin C13H19N3O4 281 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC(Nc1c(cc(c(c1N(=O)=O)C)C)N(=O)=O)CC CHIFOSRWCNZCFN-UHFFFAOYSA-N 83569;7958 InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 C11019 cpd07905 MNXM34540 2,4-DP 2,4-DP C9H7Cl2O3 233 ModelSEED -1 1 0 null 0 -83.99 1.41053 null null null [O-]C(=O)[CH](Oc1ccc(cc1Cl)Cl)C MZHCENGPTKEIGP-UHFFFAOYSA-M 75370 InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/p-1 C11020 cpd07906 MNXM724575 Diclofop methyl Diclofop methyl C16H14Cl2O4 340 ModelSEED 0 1 0 null 0 -69.42 2.25044 null null null COC(=O)[CH](Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C BACHBFVBHLGWSL-UHFFFAOYSA-N 4510 InChI=1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3 C11021 cpd07907 MNXM44960 Cremart Cremart C13H21N2O4PS 332 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(Oc1cc(C)ccc1N(=O)=O)N[CH](CC)C OEYOMNZEMCPTKN-UHFFFAOYSA-N 3232 InChI=1S/C13H21N2O4PS/c1-5-11(4)14-20(21,18-6-2)19-13-9-10(3)7-8-12(13)15(16)17/h7-9,11H,5-6H2,1-4H3,(H,14,21) C11022 cpd07908 MNXM65159 O-Ethyl-O-(5-methyl-4-nitrophenyl)(1- methylpropyl)phosphoramidothioate O-Ethyl-O-(5-methyl-4-nitrophenyl)(1- methylpropyl)phosphoramidothioate C13H21N2O4PS 332 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(Oc1ccc(c(c1)C)N(=O)=O)N[CH](CC)C QTPNBILFQRXLNR-UHFFFAOYSA-N 7683 InChI=1S/C13H21N2O4PS/c1-5-11(4)14-20(21,18-6-2)19-12-7-8-13(15(16)17)10(3)9-12/h7-9,11H,5-6H2,1-4H3,(H,14,21) C11023 cpd07909 MNXM724663 Fenoxaprop ethyl Fenoxaprop ethyl C18H16ClNO5 361 ModelSEED 0 1 0 null 0 -83.46 2.41474 null null null CCOC(=O)[CH](Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C PQKBPHSEKWERTG-UHFFFAOYSA-N 5008 InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3 C11024 CPD-19392 cpd07910 MNXM47731 Coumaphos Coumaphos C14H16ClO5PS 362 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC BXNANOICGRISHX-UHFFFAOYSA-N 3903 InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 C11025 CPD-8964 cpd07911 MNXM47732 Coumaphos anti-dimer Coumaphos anti-dimer C28H32Cl2O10P2S2 724 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(Oc1ccc2c(c1)OC(=O)[C@]1([C@@]2(C)[C@@]2([C@]1(C)c1ccc(cc1OC2=O)OP(=S)(OCC)OCC)Cl)Cl)OCC KPPSNIXPCINDBZ-HFLBTKGNSA-N 3904 InChI=1S/C28H32Cl2O10P2S2/c1-7-33-41(43,34-8-2)39-17-11-13-19-21(15-17)37-23(31)27(29)25(19,5)28(30)24(32)38-22-16-18(12-14-20(22)26(27,28)6)40-42(44,35-9-3)36-10-4/h11-16H,7-10H2,1-6H3/t25-,26+,27+,28-/m0/s1 C11026 cpd07912 MNXM47733 Coumaphos syn-dimer Coumaphos syn-dimer C28H32Cl2O10P2S2 724 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(Oc1ccc2c(c1)OC(=O)[C@@]1([C@@]2(C)[C@]2([C@]1(C)c1ccc(cc1OC2=O)OP(=S)(OCC)OCC)Cl)Cl)OCC KPPSNIXPCINDBZ-ZVBOOHQUSA-N 3905 InChI=1S/C28H32Cl2O10P2S2/c1-7-33-41(43,34-8-2)39-17-11-13-19-21(15-17)37-23(31)27(29)25(19,5)28(30)24(32)38-22-16-18(12-14-20(22)26(27,28)6)40-42(44,35-9-3)36-10-4/h11-16H,7-10H2,1-6H3/t25-,26+,27-,28+/m0/s1 C11027 cpd07913 MNXM75071 Phosalone Phosalone C12H15ClNO4PS2 367 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC IOUNQDKNJZEDEP-UHFFFAOYSA-N HMDB41985 8121 InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3 C11028 cpd07914 MNXM53497 Fluazifop butyl Fluazifop butyl C19H20F3NO4 383 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCOC(=O)[CH](Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C VAIZTNZGPYBOGF-UHFFFAOYSA-N 132963;132964;132965;5097 InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 C11029 cpd07915 MNXM80439 Quinalphos Quinalphos C12H15N2O3PS 298 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(Oc1cnc2c(n1)cccc2)OCC JYQUHIFYBATCCY-UHFFFAOYSA-N 8712 InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3 C11030 cpd07916 MNXM724790 Haloxyfop methyl Haloxyfop methyl C16H13ClF3NO4 375 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[CH](Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C MFSWTRQUCLNFOM-UHFFFAOYSA-N 5616 InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3 C11031 cpd07917 MNXM87820 Trichlopyr Trichlopyr C7H3Cl3NO3 254 ModelSEED -1 1 0 null 0 -67.42 2.13088 null null null [O-]C(=O)COc1nc(Cl)c(cc1Cl)Cl REEQLXCGVXDJSQ-UHFFFAOYSA-M 9682 InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)/p-1 C11032 cpd07918 MNXM31427 AMPA AMPA CH5NO3P 110 ModelSEED -1 1 0 null 0 -209.63 0.489617 null null null [NH3+]CP(=O)([O-])[O-] MGRVRXRGTBOSHW-UHFFFAOYSA-M 133674;28812;22515;2358 InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)/p-1 C11033 CPD0-1074 cpd07919 MNXM62260 MK-129 MK-129 C21H18ClNO3 367 ModelSEED 0 1 0 null 0 28.9 2.90434 null null null O=C1C2=C(C(=O)N1c1ccc(cc1)OCc1ccc(cc1)Cl)CCCC2 ZHKWNOGSHWXSDY-UHFFFAOYSA-N 6620 InChI=1S/C21H18ClNO3/c22-15-7-5-14(6-8-15)13-26-17-11-9-16(10-12-17)23-20(24)18-3-1-2-4-19(18)21(23)25/h5-12H,1-4,13H2 C11034 cpd07920 MNXM725404 S-53482 S-53482 C19H15FN2O4 354 ModelSEED 0 1 0 null 0 33.12 6.31751 null null null C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2 FOUWCSDKDDHKQP-UHFFFAOYSA-N HMDB34854 8939 InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 C11035 cpd07921 MNXM7135 Bromobenzene Bromobenzene C6H5Br 157 ModelSEED 0 1 0 null 0 34.1 1.47975 null null null Brc1ccccc1 QARVLSVVCXYDNA-UHFFFAOYSA-N 3179 InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H C11036 BROMOBENZENE cpd07922 MNXM46490 Daconil Daconil C8Cl4N2 264 ModelSEED 0 1 0 null 0 35.02 10.186 null null null N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl CRQQGFGUEAVUIL-UHFFFAOYSA-N 3639 InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14 C11037 CPD0-1031 cpd07923 MNXM56896 2'-Deoxy-5-hydroxymethylcytidine-5'-diphosphate 2'-Deoxy-5-hydroxymethylcytidine-5'-diphosphate C10H15N3O11P2 415 ModelSEED -2 1 0 null 0 -550.18 1.89128 null null null OCc1cn([C@H]2C[C@@H]([C@H](O2)COP(=O)(OP(=O)(O)[O-])[O-])O)c(=O)nc1N RQKDPSTWKKMBPM-XLPZGREQSA-K 835 InChI=1S/C10H17N3O11P2/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(23-8)4-22-26(20,21)24-25(17,18)19/h2,6-8,14-15H,1,3-4H2,(H,20,21)(H2,11,12,16)(H2,17,18,19)/p-3/t6-,7+,8+/m0/s1 C11038 CPD0-1345 cpd07924 MNXM92861 2'-Deoxy-5-hydroxymethylcytidine-5'-triphosphate 2'-Deoxy-5-hydroxymethylcytidine-5'-triphosphate C10H15N3O14P3 494 ModelSEED -3 1 0 null 0 -758.18 1.90305 null null null OCc1cn([C@H]2C[C@@H]([C@H](O2)COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])O)c(=O)nc1N DLHNIFPAUZVLLA-XLPZGREQSA-J 836 InChI=1S/C10H18N3O14P3/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,6-8,14-15H,1,3-4H2,(H,20,21)(H,22,23)(H2,11,12,16)(H2,17,18,19)/p-4/t6-,7+,8+/m0/s1 C11039 DEOXY-OH-METHYLCYTIDINE-TRIPHOSPHATE cpd07925 MNXM34599 Dichlobanil Dichlobanil C7H3Cl2N 171 ModelSEED 0 1 0 null 0 30.38 5.09839 null null null N#Cc1c(Cl)cccc1Cl YOYAIZYFCNQIRF-UHFFFAOYSA-N 943;73174 InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H C11040 cpd07926 MNXM46527 Chlorthiamid Chlorthiamid C7H5Cl2NS 205 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NC(=S)c1c(Cl)cccc1Cl KGKGSIUWJCAFPX-UHFFFAOYSA-N 949 InChI=1S/C7H5Cl2NS/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) C11041 cpd07927 MNXM56307 Hexachlorobenzene Hexachlorobenzene C6Cl6 282 ModelSEED 0 1 0 null 0 8.94 3.80794 null null null Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl CKAPSXZOOQJIBF-UHFFFAOYSA-N HMDB32566 5692 InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9 C11042 cpd07928 MNXM61678 Methoxychlor Methoxychlor C16H15Cl3O2 344 ModelSEED 0 1 0 null 0 9.09 2.11098 null null null COc1ccc(cc1)[CH](C(Cl)(Cl)Cl)c1ccc(cc1)OC IAKOZHOLGAGEJT-UHFFFAOYSA-N 6842 InChI=1S/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3 C11043 cpd07929 MNXM34289 2,2',4,4',5-Pentachlorodiphenyl ether 2,2',4,4',5-Pentachlorodiphenyl ether C12H5Cl5O 340 ModelSEED 0 1 0 null 0 15.12 3.17015 null null null Clc1ccc(c(c1)Cl)Oc1cc(Cl)c(cc1Cl)Cl AVURWLKSFZBANQ-UHFFFAOYSA-N 28298;19278;854 InChI=1S/C12H5Cl5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H C11044 cpd07930 MNXM42817 Aspartame Aspartame C14H18N2O5 294 ModelSEED 0 1 0 null 0 -155.5 1.17727 null null null COC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])[NH3+])Cc1ccccc1 IAOZJIPTCAWIRG-QWRGUYRKSA-N HMDB01894 5696361 2877;45047 InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1 C11045 CPD-5583 cpd07931 MNXM43106 3-Acetyl-1-tigloylazadirachtinin 3-Acetyl-1-tigloylazadirachtinin C35H44O16 720 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C(/C(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]41CO[C@]([C@H]4[C@@]1(C)[C@@H]([C@@H]3OC2)O[C@]2([C@]1(O)[C@@H]1O[C@H]3[C@]([C@H]2C1)(O)C=CO3)C)(O)C(=O)OC)C(=O)OC)\C PRHIFRRGZHSCGI-WKVRWLKDSA-N 1442 InChI=1S/C35H44O16/c1-8-15(2)24(37)49-18-12-19(48-16(3)36)32(26(38)43-6)13-46-21-22(32)31(18)14-47-34(41,27(39)44-7)25(31)29(4)23(21)51-30(5)17-11-20(35(29,30)42)50-28-33(17,40)9-10-45-28/h8-10,17-23,25,28,40-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30-,31+,32+,33+,34+,35+/m1/s1 C11047 cpd07932 MNXM44670 Brassicanal A Brassicanal A C10H9NOS 191 ModelSEED 0 1 0 null 0 34.06 1.83372 null null null CSc1[nH]c2c(c1C=O)cccc2 QSSMEVWVRIEBSR-UHFFFAOYSA-N HMDB38591 3167 InChI=1S/C10H9NOS/c1-13-10-8(6-12)7-4-2-3-5-9(7)11-10/h2-6,11H,1H3 C11048 cpd07933 MNXM723026 24-epi-Brassinolide 24-epi-Brassinolide C28H48O6 480 ModelSEED 0 1 0 null 0 -194.1 7.19227 null null null O[C@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2COC(=O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)[C@@H]([C@@H](C(C)C)C)O IXVMHGVQKLDRKH-QHBHMFGVSA-N HMDB34081;HMDB41130 27722;1308;19808;28277;22920;3169 InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1 C08814;C11049 CPD-11835;CPD-697 cpd07934 MNXM35709 25-Hydroxy-24-epi-brassinolide 25-Hydroxy-24-epi-brassinolide C28H48O7 496 ModelSEED 0 1 0 null 0 -233.56 7.19373 null null null O[C@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2COC(=O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)[C@@H]([C@@H](C(O)(C)C)C)O IGZXDKCXHICLQE-LSYAKQBXSA-N 1309 InChI=1S/C28H48O7/c1-14(23(31)24(32)15(2)26(3,4)34)17-7-8-18-16-13-35-25(33)20-11-21(29)22(30)12-28(20,6)19(16)9-10-27(17,18)5/h14-24,29-32,34H,7-13H2,1-6H3/t14-,15-,16-,17+,18-,19-,20+,21-,22+,23+,24+,27+,28+/m0/s1 C11050 cpd07935 MNXM481852 26-Hydroxy-24-epi-brassinolide 26-Hydroxy-24-epi-brassinolide C28H48O7 496 ModelSEED 0 1 0 null 0 -230.33 7.19365 null null null OC[CH]([C@H]([C@H]([C@@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2COC(=O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)O)O)C)C WPKOZIBAIWHRJZ-SMYQFUGUSA-N 1310 InChI=1S/C28H48O7/c1-14(12-29)15(2)24(32)25(33)16(3)18-6-7-19-17-13-35-26(34)21-10-22(30)23(31)11-28(21,5)20(17)8-9-27(18,19)4/h14-25,29-33H,6-13H2,1-5H3/t14?,15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1 C11051 cpd07936 MNXM39099 7-Ethoxycoumarin 7-Ethoxycoumarin C11H10O3 190 ModelSEED 0 1 0 null 0 -50.4 1.77066 null null null CCOc1cc2oc(=O)ccc2cc1 LIFAQMGORKPVDH-UHFFFAOYSA-N 28184;20789;2263 InChI=1S/C11H10O3/c1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9/h3-7H,2H2,1H3 C11052 cpd07937 MNXM39490 9,10-Dihydrokadsurenone 9,10-Dihydrokadsurenone C21H26O5 358 ModelSEED 0 1 0 null 0 -67.66 3.8281 null null null CCCC1=C[C@@]2(OC)C(=CC1=O)O[C@@H]([C@H]2C)c1ccc(c(c1)OC)OC SLMFJWTXIZCNBN-UBWHGVKJSA-N 2328 InChI=1S/C21H26O5/c1-6-7-15-12-21(25-5)13(2)20(26-19(21)11-16(15)22)14-8-9-17(23-3)18(10-14)24-4/h8-13,20H,6-7H2,1-5H3/t13-,20+,21+/m1/s1 C11053 cpd07938 MNXM82596 Spinosyn A Spinosyn A C41H66NO10 732 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@H](O2)C)[NH+](C)C)[C@@H](C)C(=O)C2=C[C@@H]3[C@H]([C@@H]2CC(=O)O1)C=C[C@H]1[C@H]3C[C@@H](C1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC)OC)OC SRJQTHAZUNRMPR-UYQKXTDMSA-O 9230 InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/p+1/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1 C11054 CPD-13385 cpd07939 MNXM82597 Spinosyn B Spinosyn B C40H64NO10 718 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@H](O2)C)[NH2+]C)[C@@H](C)C(=O)C2=C[C@@H]3[C@H]([C@@H]2CC(=O)O1)C=C[C@H]1[C@H]3C[C@@H](C1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC)OC)OC VESRDXZDAAOUHS-KXRJSVEISA-O 9231 InChI=1S/C40H63NO10/c1-9-25-11-10-12-33(51-35-16-15-32(41-5)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-39(46-8)38(45-7)37(44-6)23(4)48-40/h13-14,19,21-30,32-33,35,37-41H,9-12,15-18,20H2,1-8H3/p+1/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33+,35+,37+,38-,39-,40+/m1/s1 C11055 cpd07940 MNXM82598 Spinosyn D Spinosyn D C42H68NO10 746 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@H](O2)C)[NH+](C)C)[C@@H](C)C(=O)C2=C[C@@H]3[C@H]([C@@H]2CC(=O)O1)C=C(C)[C@H]1[C@H]3C[C@@H](C1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC)OC)OC RDECBWLKMPEKPM-PSCJHHPTSA-O 9232 InChI=1S/C42H67NO10/c1-11-26-13-12-14-35(53-37-16-15-34(43(6)7)24(4)49-37)23(3)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(2)28-18-27(19-30(28)31)52-42-41(48-10)40(47-9)39(46-8)25(5)50-42/h17,20,23-32,34-35,37,39-42H,11-16,18-19,21H2,1-10H3/p+1/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1 C11056 CPD-13386 cpd07941 MNXM35984 3,4,3',4'-Tetrachlorobiphenyl 3,4,3',4'-Tetrachlorobiphenyl C12H6Cl4 290 ModelSEED 0 1 0 null 0 45.6 2.75846 null null null Clc1ccc(cc1Cl)c1ccc(c(c1)Cl)Cl UQMGJOKDKOLIDP-UHFFFAOYSA-N 1367 InChI=1S/C12H6Cl4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H C11057 cpd07942 MNXM32040 1,2,3,4-TCDD 1,2,3,4-TCDD C12H4Cl4O2 320 ModelSEED 0 1 0 null 0 -22.36 3.87682 null null null Clc1c2Oc3ccccc3Oc2c(c(c1Cl)Cl)Cl DJHHDLMTUOLVHY-UHFFFAOYSA-N 27785;18856;478 InChI=1S/C12H4Cl4O2/c13-7-8(14)10(16)12-11(9(7)15)17-5-3-1-2-4-6(5)18-12/h1-4H C11058 cpd07943 MNXM32249 1,3,6,8-TCDD 1,3,6,8-TCDD C12H4Cl4O2 320 ModelSEED 0 1 0 null 0 -28.12 3.7268 null null null Clc1cc(Cl)c2c(c1)Oc1c(O2)cc(cc1Cl)Cl OTQFXRBLGNEOGH-UHFFFAOYSA-N 27936;18906;516 InChI=1S/C12H4Cl4O2/c13-5-1-7(15)11-9(3-5)18-12-8(16)2-6(14)4-10(12)17-11/h1-4H C11059 cpd07945 MNXM5419 Retinoyl glucuronide Retinoyl glucuronide C26H35O8 475 ModelSEED -1 1 0 null 0 -186.07 3.07503 null null null O=C(O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C MTGFYEHKPMOVNE-NEFMKCFNSA-M HMDB03141;HMDB62632 28870;10196;22350 InChI=1S/C26H36O8/c1-15(11-12-18-17(3)10-7-13-26(18,4)5)8-6-9-16(2)14-19(27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h6,8-9,11-12,14,20-23,25,28-30H,7,10,13H2,1-5H3,(H,31,32)/p-1/b9-6+,12-11+,15-8+,16-14+/t20-,21-,22+,23-,25+/m0/s1 C11061 cpd07946 MNXM2334 4hbutcoa 4-Hydroxybutyryl-CoA C25H38N7O18P3S 850 ModelSEED -4 1 0 null 0 -818.82 3.58593 null null null OCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O BAMBWCGEVIAQBF-CITAKDKDSA-J 28522;1861;20403;58574 InChI=1S/C25H42N7O18P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-54-16(35)4-3-8-33)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,33,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t14-,18-,19-,20+,24-/m1/s1 C11062 4hbutcoa 4-HYDROXY-BUTYRYL-COA cpd07947 MNXM46388 MC-338 MC-338 C12H6Cl3NO3 317 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cc(Cl)cc(c1Oc1ccc(cc1)N(=O)=O)Cl XQNAUQUKWRBODG-UHFFFAOYSA-N 3620 InChI=1S/C12H6Cl3NO3/c13-7-5-10(14)12(11(15)6-7)19-9-3-1-8(2-4-9)16(17)18/h1-6H C11063 cpd07948 MNXM53626 Preforan Preforan C13H7F3N2O5 328 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1cc(ccc1Oc1ccc(cc1)N(=O)=O)C(F)(F)F HHMCAJWVGYGUEF-UHFFFAOYSA-N 5116 InChI=1S/C13H7F3N2O5/c14-13(15,16)8-1-6-12(11(7-8)18(21)22)23-10-4-2-9(3-5-10)17(19)20/h1-7H C11064 cpd07949 MNXM725064 Nitrofen Nitrofen C12H7Cl2NO3 283 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(c(c1)Cl)Oc1ccc(cc1)N(=O)=O SHAIWOKLHRSIEO-UHFFFAOYSA-N HMDB41951 7590 InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H/q-1 C11065 cpd07950 MNXM724937 MC-4379 MC-4379 C14H9Cl2NO5 341 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)c1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)Cl SUSRORUBZHMPCO-UHFFFAOYSA-N 6613 InChI=1S/C14H9Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3 C11066 cpd07951 MNXM61231 MC-3761 MC-3761 C14H8Cl3NO5 375 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)c1cc(ccc1N(=O)=O)Oc1c(Cl)cc(cc1Cl)Cl KZPZKNHAIWLBJQ-UHFFFAOYSA-N 6612 InChI=1S/C14H8Cl3NO5/c1-22-14(19)9-6-8(2-3-12(9)18(20)21)23-13-10(16)4-7(15)5-11(13)17/h2-6H,1H3 C11067 cpd07952 MNXM61232 MC-5127 MC-5127 C15H11Cl2NO5 355 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOC(=O)c1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)Cl KIDNVGVZYUJAHZ-UHFFFAOYSA-N 6614 InChI=1S/C15H11Cl2NO5/c1-2-22-15(19)11-8-10(4-5-13(11)18(20)21)23-14-6-3-9(16)7-12(14)17/h3-8H,2H2,1H3 C11068 cpd07953 MNXM61233 MC-6063 MC-6063 C14H9ClFNO5 325 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)c1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)F ROCVQRONLLDHFQ-UHFFFAOYSA-N 6615 InChI=1S/C14H9ClFNO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(16)6-11(13)15/h2-7H,1H3 C11069 cpd07954 MNXM61234 MC-7181 MC-7181 C14H8Cl2FNO5 359 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)c1cc(ccc1N(=O)=O)Oc1c(F)cc(cc1Cl)Cl VDTUHFXWUUZATR-UHFFFAOYSA-N 6616 InChI=1S/C14H8Cl2FNO5/c1-22-14(19)9-6-8(2-3-12(9)18(20)21)23-13-10(16)4-7(15)5-11(13)17/h2-6H,1H3 C11070 cpd07955 MNXM41840 Matacil Matacil C11H16N2O2 208 ModelSEED 0 1 0 null 0 -33.66 1.76559 null null null CNC(=O)Oc1ccc(c(c1)C)N(C)C IMIDOCRTMDIQIJ-UHFFFAOYSA-N 2653 InChI=1S/C11H16N2O2/c1-8-7-9(15-11(14)12-2)5-6-10(8)13(3)4/h5-7H,1-4H3,(H,12,14) C11071 cpd07956 MNXM87155 THTA THTA C6H9O2S 145 ModelSEED -1 1 0 null 0 -66.38 1.05556 null null null [O-]C(=O)C[CH]1CCCS1 YNFYCBDMMKUYKX-UHFFFAOYSA-M 9383 InChI=1S/C6H10O2S/c7-6(8)4-5-2-1-3-9-5/h5H,1-4H2,(H,7,8)/p-1 C11072 cpd07957 MNXM43444 Benfuracarb Benfuracarb C20H30N2O5S 410 ModelSEED 0 1 0 null 0 -110.26 3.14709 null null null CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C FYZBOYWSHKHDMT-UHFFFAOYSA-N 3014 InChI=1S/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3 C11073 cpd07958 MNXM725762 THTC THTC C5H7O2S 131 ModelSEED -1 1 0 null 0 -68 1.0519 null null null [O-]C(=O)[CH]1CCCS1 MZOYMQRKTJRHGJ-UHFFFAOYSA-M 9384 InChI=1S/C5H8O2S/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)/p-1 C11074 cpd07959 MNXM45520 Carbetamide Carbetamide C12H16N2O3 236 ModelSEED 0 1 0 null 0 -80.3 1.56093 null null null CCNC(=O)[C@@H](OC(=O)Nc1ccccc1)C AMRQXHFXNZFDCH-VIFPVBQESA-N 3394 InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/t9-/m0/s1 C11075 cpd07960 MNXM35324 DTHT DTHT C16H32S 256 ModelSEED 0 1 0 null 0 29.27 1.42787 null null null CCCCCCCCCCCC[CH]1CCCS1 OGNMSZFPUKYWMR-UHFFFAOYSA-N 1220 InChI=1S/C16H32S/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-17-16/h16H,2-15H2,1H3 C11076 cpd07961 MNXM724578 Diethofencarb Diethofencarb C14H21NO4 267 ModelSEED 0 1 0 null 0 -96.14 1.59305 null null null CCOc1cc(ccc1OCC)NC(=O)OC(C)C LNJNFVJKDJYTEU-UHFFFAOYSA-N 4520 InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16) C11077 cpd07962 MNXM724664 Fenoxycarb Fenoxycarb C17H19NO4 301 ModelSEED 0 1 0 null 0 -59.07 1.95615 null null null CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1 HJUFTIJOISQSKQ-UHFFFAOYSA-N 5009 InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) C11078 cpd07963 MNXM725328 Pirimicarb Pirimicarb C11H18N4O2 238 ModelSEED 0 1 0 null 0 -9.51 3.07338 null null null CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C YFGYUFNIOHWBOB-UHFFFAOYSA-N 8248 InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 C11079 cpd07964 MNXM45722 Cartap Cartap C7H16N3O2S2 238 ModelSEED 1 1 0 null 0 -69.86 2.35713 null null null NC(=O)SCC([NH+](C)C)CSC(=O)N IRUJZVNXZWPBMU-UHFFFAOYSA-O 3436 InChI=1S/C7H15N3O2S2/c1-10(2)5(3-13-6(8)11)4-14-7(9)12/h5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12)/p+1 C11080 cpd07965 MNXM81291 EPTC EPTC C9H19NOS 189 ModelSEED 0 1 0 null 0 -23.68 1.58462 null null null CCCN(C(=O)SCC)CCC GUVLYNGULCJVDO-UHFFFAOYSA-N 4738 InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3 C11081 CPD-9360 cpd07966 MNXM35327 UTHT UTHT C15H30S 242 ModelSEED 0 1 0 null 0 27.65 1.37001 null null null CCCCCCCCCCC[CH]1CCCS1 TXCPNHXTBUNQDW-UHFFFAOYSA-N 1221 InChI=1S/C15H30S/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-16-15/h15H,2-14H2,1H3 C11082 cpd07967 MNXM53230 Fenothiocarb Fenothiocarb C13H19NO2S 253 ModelSEED 0 1 0 null 0 -13.25 1.77504 null null null O=C(N(C)C)SCCCCOc1ccccc1 HMIBKHHNXANVHR-UHFFFAOYSA-N 5006 InChI=1S/C13H19NO2S/c1-14(2)13(15)17-11-7-6-10-16-12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3 C11084 cpd07968 MNXM53231 Fenothiocarb sulfoxide Fenothiocarb sulfoxide C13H19NO3S 269 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN(C(=O)S(=O)CCCCOc1ccccc1)C WGIJTANMVWTGKB-UHFFFAOYSA-N 5007 InChI=1S/C13H19NO3S/c1-14(2)13(15)18(16)11-7-6-10-17-12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3 C11085 cpd07969 MNXM62294 Ordram Ordram C9H17NOS 187 ModelSEED 0 1 0 null 0 -6.08 1.87307 null null null CCSC(=O)N1CCCCCC1 DEDOPGXGGQYYMW-UHFFFAOYSA-N 6964 InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3 C11086 cpd07970 MNXM65616 Orbencarb Orbencarb C12H16ClNOS 257 ModelSEED 0 1 0 null 0 2.97 1.79468 null null null CCN(C(=O)SCc1ccccc1Cl)CC LLLFASISUZUJEQ-UHFFFAOYSA-N 7778 InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3 C11087 cpd07971 MNXM6026 1,2-Dibromoethane 1,2-Dibromoethane C2H4Br2 188 ModelSEED 0 1 0 null 0 10000000 10000000 null null null BrCCBr PAAZPARNPHGIKF-UHFFFAOYSA-N HMDB60334 28534;18880;496 InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2 C11088 12-DIBROMOETHANE cpd07972 MNXM50515 Dichloroacetylene Dichloroacetylene C2Cl2 94 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC#CCl ZMJOVJSTYLQINE-UHFFFAOYSA-N 4503 InChI=1S/C2Cl2/c3-1-2-4 C11089 cpd07973 MNXM724629 Endosulfan Endosulfan C9H6Cl6O3S 404 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=S1OC[CH]2[CH](CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl RDYMFSUJUZBWLH-UHFFFAOYSA-N 4791 InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2 C11090 cpd07974 MNXM56305 HCBD HCBD C4Cl6 258 ModelSEED 0 1 0 null 0 20.26 2.77913 null null null ClC(=C(Cl)Cl)C(=C(Cl)Cl)Cl RWNKSTSCBHKHTB-UHFFFAOYSA-N 5691 InChI=1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10 C11091 cpd07975 MNXM43199 Azocyclotin Azocyclotin C20H35N3Sn 436 ModelSEED 3 1 0 null 0 10000000 10000000 null null null C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1 ONHBDDJJTDTLIR-UHFFFAOYSA-N 2959 InChI=1S/3C6H11.C2H2N3.Sn/c3*1-2-4-6-5-3-1;1-3-2-5-4-1;/h3*1H,2-6H2;1-2H;/q;;;-1;+1 C11092 cpd07976 MNXM48256 Cyhexatin Cyhexatin C18H34OSn 385 ModelSEED 3 1 0 null 0 10000000 10000000 null null null O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1 WCMMILVIRZAPLE-UHFFFAOYSA-M 4036 InChI=1S/3C6H11.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1H,2-6H2;1H2;/q;;;;+1/p-1 C11093 cpd07977 MNXM45662 Carfentrazone-ethyl Carfentrazone-ethyl C15H14Cl2F3N3O3 411 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOC(=O)[CH](Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl MLKCGVHIFJBRCD-UHFFFAOYSA-N 3416 InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3 C11094 cpd07978 MNXM47272 FMC57020 FMC57020 C12H14ClNO2 239 ModelSEED 0 1 0 null 0 -27.99 1.60807 null null null O=C1N(OCC1(C)C)Cc1ccccc1Cl KIEDNEWSYUYDSN-UHFFFAOYSA-N 3751 InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 C11095 CPD-15553 cpd07979 MNXM47802 Croconazole Croconazole C18H15ClN2O 310 ModelSEED 0 1 0 null 0 105.73 2.28776 null null null Clc1cccc(c1)COc1ccccc1C(=C)n1cncc1 WHPAGCJNPTUGGD-UHFFFAOYSA-N 3920 InChI=1S/C18H15ClN2O/c1-14(21-10-9-20-13-21)17-7-2-3-8-18(17)22-12-15-5-4-6-16(19)11-15/h2-11,13H,1,12H2 C11096 cpd07980 MNXM53064 F5231 F5231 C12H14ClF2N5O3S 381 ModelSEED 0 1 0 null 0 10000000 10000000 null null null FCCCn1nnn(c1=O)c1cc(NS(=O)(=O)CC)c(cc1F)Cl FDNBWBAHQKZDSN-UHFFFAOYSA-N 4955 InChI=1S/C12H14ClF2N5O3S/c1-2-24(22,23)16-10-7-11(9(15)6-8(10)13)20-12(21)19(17-18-20)5-3-4-14/h6-7,16H,2-5H2,1H3 C11097 cpd07981 MNXM724665 Fenpyroximate Fenpyroximate C24H27N3O4 421 ModelSEED 0 1 0 null 0 15.49 4.04605 null null null Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C YYJNOYZRYGDPNH-MFKUBSTISA-N 5011 InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+ C11098 cpd07982 MNXM724681 Raiser Raiser C12H10Cl2F3NO 311 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC[CH]1CN(C(=O)[CH]1Cl)c1cccc(c1)C(F)(F)F OQZCSNDVOWYALR-UHFFFAOYSA-N 5131 InChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2 C11100 cpd07983 MNXM10320 HMF HMF C6H6O3 126 ModelSEED 0 1 0 null 0 -70.06 1.37992 null null null OCc1ccc(o1)C=O NOEGNKMFWQHSLB-UHFFFAOYSA-N HMDB34355 412516;2077;42598 InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2 C11101 CPD-11572 cpd07984 MNXM56969 HOG HOG C10H15NO7 261 ModelSEED 0 1 0 null 0 -206.15 2.43167 null null null OC[C@H]1O[C@H](Oc2noc(c2)C)[C@@H]([C@H]([C@@H]1O)O)O MXURVUIFJOLZNZ-SVFDORGDSA-N 5828 InChI=1S/C10H15NO7/c1-4-2-6(11-18-4)17-10-9(15)8(14)7(13)5(3-12)16-10/h2,5,7-10,12-15H,3H2,1H3/t5-,7-,8+,9-,10-/m1/s1 C11102 cpd07985 MNXM724819 Hymexazol Hymexazol C4H5NO2 99 ModelSEED 0 1 0 null 0 -47.67 1.37604 null null null [n-]1oc(cc1=O)C KGVPNLBXJKTABS-UHFFFAOYSA-M 5827 InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6)/p-1 C11103 cpd07986 MNXM56970 HNG HNG C10H15NO7 261 ModelSEED 0 1 0 null 0 -220.72 2.35711 null null null OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)n1oc(cc1=O)C AJQPXMGLDMXYMI-HOQQJHGQSA-N 5829 InChI=1S/C10H15NO7/c1-4-2-6(13)11(18-4)10-9(16)8(15)7(14)5(3-12)17-10/h2,5,7-10,12,14-16H,3H2,1H3/t5-,7-,8+,9-,10+/m1/s1 C11104 cpd07987 MNXM723495 HS HS C4H4NO5S 178 ModelSEED -1 1 0 null 0 -162.17 1.5378 null null null Cc1onc(c1)OS(=O)(=O)[O-] RQDUXWSGZLYVCI-UHFFFAOYSA-M 2131 InChI=1S/C4H5NO5S/c1-3-2-4(5-9-3)10-11(6,7)8/h2H,1H3,(H,6,7,8)/p-1 C11105 cpd07988 MNXM40044 AAA AAA C4H7NO2 101 ModelSEED 0 1 0 null 0 -71.09 0.616324 null null null CC(=O)CC(=O)N GCPWJFKTWGFEHH-UHFFFAOYSA-N 28515;22171;2390 InChI=1S/C4H7NO2/c1-3(6)2-4(5)7/h2H2,1H3,(H2,5,7) C11106 cpd07989 MNXM36342 3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole 3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole C10H12NO8 274 ModelSEED -1 1 0 null 0 -249.37 2.40967 null null null [O-]C(=O)[C@H]1O[C@H](Oc2noc(c2)C)[C@@H]([C@H]([C@@H]1O)O)O VYCMOHPABBFZCR-CRKKBNSPSA-M 1679 InChI=1S/C10H13NO8/c1-3-2-4(11-19-3)17-10-7(14)5(12)6(13)8(18-10)9(15)16/h2,5-8,10,12-14H,1H3,(H,15,16)/p-1/t5-,6-,7+,8-,10-/m0/s1 C11107 cpd07990 MNXM724545 DBA DBA C4H9NO3 119 ModelSEED 0 1 0 null 0 -117.15 0.657332 null null null C[CH]([CH](C(=O)N)O)O LTMJJNPVAMLQGV-UHFFFAOYSA-N InChI=1S/C4H9NO3/c1-2(6)3(7)4(5)8/h2-3,6-7H,1H3,(H2,5,8) C11108 cpd07991 MNXM724792 HBA HBA C4H9NO2 103 ModelSEED 0 1 0 null 0 -79.11 0.567397 null null null C[CH](CC(=O)N)O OOHIGOIEQKKEPK-UHFFFAOYSA-N 5588 InChI=1S/C4H9NO2/c1-3(6)2-4(5)7/h3,6H,2H2,1H3,(H2,5,7) C11109 cpd07992 MNXM31466 Imidacloprid Imidacloprid C9H10ClN5O2 255 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl YWTYJOPNNQFBPC-UHFFFAOYSA-N HMDB40292 39168;39169;5870 InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) C11110 cpd07993 MNXM58158 Isoprothiolane Isoprothiolane C12H18O4S2 290 ModelSEED 0 1 0 null 0 -102.54 2.8634 null null null CC(OC(=O)C(=C1SCCS1)C(=O)OC(C)C)C UFHLMYOGRXOCSL-UHFFFAOYSA-N HMDB31779 6047 InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3 C11111 cpd07994 MNXM58159 Isoprothiolane sulfoxide Isoprothiolane sulfoxide C12H18O5S2 306 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(OC(=O)C(=C1SCCS1=O)C(=O)OC(C)C)C ZFQQZUBSEINSSR-UHFFFAOYSA-N 6048 InChI=1S/C12H18O5S2/c1-7(2)16-10(13)9(11(14)17-8(3)4)12-18-5-6-19(12)15/h7-8H,5-6H2,1-4H3 C11112 cpd07995 MNXM61630 Methaphenilene Methaphenilene C15H21N2S 261 ModelSEED 1 1 0 null 0 104.91 2.21461 null null null C[NH+](CCN(c1ccccc1)Cc1cccs1)C LDYJXVUOVPVZKA-UHFFFAOYSA-O 6819 InChI=1S/C15H20N2S/c1-16(2)10-11-17(13-15-9-6-12-18-15)14-7-4-3-5-8-14/h3-9,12H,10-11,13H2,1-2H3/p+1 C11113 cpd07996 MNXM95289 Methapyrilene Methapyrilene C14H20N3S 262 ModelSEED 1 1 0 null 0 121.07 2.96673 null null null C[NH+](CCN(c1ccccn1)Cc1cccs1)C HNJJXZKZRAWDPF-UHFFFAOYSA-O 6820 InChI=1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3/p+1 C11114 cpd07997 MNXM38209 5-Methyl-2-furfural 5-Methyl-2-furfural C6H6O2 110 ModelSEED 0 1 0 null 0 -33.83 1.37567 null null null Cc1ccc(o1)C=O OUDFNZMQXZILJD-UHFFFAOYSA-N HMDB33002 2091 InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3 C11115 cpd07998 MNXM32866 Methylparabanic acid Methylparabanic acid C4H4N2O3 128 ModelSEED 0 1 0 null 0 -91.81 1.40031 null null null O=C1NC(=O)N(C1=O)C MJJCZWPYKMGQHU-UHFFFAOYSA-N 6886 InChI=1S/C4H4N2O3/c1-6-3(8)2(7)5-4(6)9/h1H3,(H,5,7,9) C11116 cpd07999 MNXM38242 5-N-Methyloxaluric acid 5-N-Methyloxaluric acid C4H5N2O4 145 ModelSEED -1 1 0 null 0 -148.69 1.31629 null null null CNC(=O)NC(=O)C(=O)[O-] APOPSBQCJFDMQQ-UHFFFAOYSA-M 2103 InChI=1S/C4H6N2O4/c1-5-4(10)6-2(7)3(8)9/h1H3,(H,8,9)(H2,5,6,7,10)/p-1 C11117 cpd08000 MNXM63883 1-Methyl-2-pyrrolidinone 1-Methyl-2-pyrrolidinone C5H9NO 99 ModelSEED 0 1 0 null 0 -16.41 1.07146 null null null O=C1CCCN1C SECXISVLQFMRJM-UHFFFAOYSA-N 7307 InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3 C11118 cpd08001 MNXM36682 N-Nitrosothiazolidine N-Nitrosothiazolidine C3H6N2OS 118 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=NN1CSCC1 PROHBUGJUQHONA-UHFFFAOYSA-N 7329 InChI=1S/C3H6N2OS/c6-4-5-1-2-7-3-5/h1-3H2 C11119 cpd08002 MNXM80965 Rilmenidine Rilmenidine C10H17N2O 181 ModelSEED 1 1 0 null 0 52.61 3.79898 null null null C1COC(=[NH+]1)NC(C1CC1)C1CC1 CQXADFVORZEARL-UHFFFAOYSA-O 8862 InChI=1S/C10H16N2O/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10/h7-9H,1-6H2,(H,11,12)/p+1 C11120 cpd08003 MNXM725342 Propiconazole Propiconazole C15H17Cl2N3O2 341 ModelSEED 0 1 0 null 0 9.49 2.74646 null null null CCC[CH]1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl STJLVHWMYQXCPB-UHFFFAOYSA-N 8489;658576 InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 C11121 CPD-14540 cpd08004 MNXM51666 DTP DTP C12H10Cl2N2O2 284 ModelSEED 0 1 0 null 0 -9.99201E-15 2.02581 null null null Clc1ccc(c(c1)Cl)C(=O)c1c(C)nn(c1[O-])C XMSHRLOQLUNKSN-UHFFFAOYSA-M 4302 InChI=1S/C12H10Cl2N2O2/c1-6-10(12(18)16(2)15-6)11(17)8-4-3-7(13)5-9(8)14/h3-5,18H,1-2H3/p-1 C11122 cpd08005 MNXM79829 Pyrazolate Pyrazolate C19H16Cl2N2O4S 438 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1ccc(cc1)S(=O)(=O)Oc1n(C)nc(c1C(=O)c1ccc(cc1Cl)Cl)C ASRAWSBMDXVNLX-UHFFFAOYSA-N 8657 InChI=1S/C19H16Cl2N2O4S/c1-11-4-7-14(8-5-11)28(25,26)27-19-17(12(2)22-23(19)3)18(24)15-9-6-13(20)10-16(15)21/h4-10H,1-3H3 C11123 cpd08006 MNXM725446 KWG4168 KWG4168 C18H36NO2 298 ModelSEED 1 1 0 null 0 -40.66 4.00315 null null null CCC[NH+](C[CH]1COC2(O1)CC[CH](CC2)C(C)(C)C)CC PUYXTUJWRLOUCW-UHFFFAOYSA-O 9242;546779 InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3/p+1 C11124 cpd08007 MNXM83009 F6285 F6285 C11H10Cl2F2N4O3S 386 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C OORLZFUTLGXMEF-UHFFFAOYSA-N HMDB34852 9339 InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 C11125 cpd08008 MNXM725462 Tebufenpyrad Tebufenpyrad C18H24ClN3O 333 ModelSEED 0 1 0 null 0 44.02 1.94622 null null null CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C ZZYSLNWGKKDOML-UHFFFAOYSA-N 9422 InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23) C11126 cpd08009 MNXM725802 Triadimenol Triadimenol C14H18ClN3O2 295 ModelSEED 0 1 0 null 0 13.28 1.87404 null null null O[CH](C(C)(C)C)[CH](n1ncnc1)Oc1ccc(cc1)Cl BAZVSMNPJJMILC-UHFFFAOYSA-N 9666 InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3 C11127 cpd08010 MNXM34478 2,4,5-Tribromo-1-(4-chlorobenzoyl)imidazole 2,4,5-Tribromo-1-(4-chlorobenzoyl)imidazole C10H4Br3ClN2O 443 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(cc1)C(=O)n1c(Br)nc(c1Br)Br OTPRLPCKQDZVGR-UHFFFAOYSA-N 894 InChI=1S/C10H4Br3ClN2O/c11-7-8(12)16(10(13)15-7)9(17)5-1-3-6(14)4-2-5/h1-4H C11128 cpd08011 MNXM11905 Isatin Isatin C8H5NO2 147 ModelSEED 0 1 0 null 0 -34.15 1.62256 null null null O=C1C(=O)Nc2c1cccc2 JXDYKVIHCLTXOP-UHFFFAOYSA-N HMDB61933 27539;24879;43625;5978 InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11) C11129 ISATIN cpd08012 MNXM1308 Dioxindole Dioxindole C8H7NO2 149 ModelSEED 0 1 0 null 0 -41.62 1.53243 null null null O=C1Nc2c([CH]1O)cccc2 SGZFJWQQBHYNNF-UHFFFAOYSA-N 28536;18919;521 InChI=1S/C8H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,7,10H,(H,9,11) C11130 CPD-6362 cpd08013 MNXM9851 2-Methoxy-estradiol-17beta 3-glucuronide 2-Methoxy-estradiol-17beta 3-glucuronide C25H33O9 477 ModelSEED -1 1 0 null 0 -250.07 4.71784 null null null COc1cc2c(cc1O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C LLCPFVIBUZJITJ-GVEMAFOVSA-M HMDB06765 36491;1186;19674 InChI=1S/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/p-1/t12-,13+,15-,18-,19-,20-,21+,22-,24+,25-/m0/s1 C11131 cpd08014 MNXM9855 2-Methoxyestrone 3-glucuronide 2-Methoxyestrone 3-glucuronide C25H31O9 475 ModelSEED -1 1 0 null 0 -243.51 4.66036 null null null COc1cc2c(cc1O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C NZTHZDNDYACBSX-FJNWEKAQSA-M HMDB04482 37450;1190;19676 InChI=1S/C25H32O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,19-22,24,27-29H,3-8H2,1-2H3,(H,30,31)/p-1/t12-,13+,15-,19-,20-,21+,22-,24+,25-/m0/s1 C11132 cpd08015 MNXM163807 Estrone glucuronide Estrone glucuronide C24H29O8 445 ModelSEED -1 1 0 null 0 -218.68 4.58158 null null null O[C@@H]1[C@@H](O)[C@H](Oc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CCC3=O)C)O[C@@H]([C@H]1O)C(=O)[O-] FJAZVHYPASAQKM-JBAURARKSA-M HMDB04483 136634;28919;23973;42342;4872 InChI=1S/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/p-1/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1 C11133 cpd08016 MNXM163899 Testosterone glucuronide Testosterone glucuronide C25H35O8 463 ModelSEED -1 1 0 null 0 -226.69 7.06928 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O)C)C NIKZPECGCSUSBV-HMAFJQTKSA-M HMDB03193 136639;28835;26885;9465 InChI=1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/p-1/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1 C11134 cpd08017 MNXM164562 Androsterone glucuronide Androsterone glucuronide C25H37O8 465 ModelSEED -1 1 0 null 0 -244.52 7.37038 null null null [O-]C(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CCC3=O)C)C)[C@@H]([C@H]([C@@H]1O)O)O VFUIRAVTUVCQTF-BSOWLZGZSA-M HMDB02829 28832;22556;2715 InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/p-1/t12-,13+,14-,15-,16-,18-,19-,20+,21-,23+,24-,25-/m0/s1 C11135 cpd08018 MNXM164274 Etiocholan-3alpha-ol-17-one 3-glucuronide Etiocholan-3alpha-ol-17-one 3-glucuronide C25H37O8 465 ModelSEED -1 1 0 null 0 -244.52 7.37038 null null null [O-]C(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CCC3=O)C)C)[C@@H]([C@H]([C@@H]1O)O)O VFUIRAVTUVCQTF-SDHZCXLISA-M HMDB04484 37451;24007;4908 InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/p-1/t12-,13-,14+,15+,16+,18+,19+,20-,21+,23-,24+,25+/m1/s1 C11136 cpd08019 MNXM30080 (+)-Atherospermoline (+)-Atherospermoline C36H40N2O6 596 ModelSEED 2 1 0 null 0 10000000 10000000 null null null COc1cc2CC[NH+]([C@@H]3c2cc1Oc1c(O)c(OC)cc2c1[C@H](Cc1ccc(c(c1)Oc1ccc(C3)cc1)O)[NH+](CC2)C)C XGEAUXVPBXUBKN-NSOVKSMOSA-P 10 InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/p+2/t27-,28-/m0/s1 C11141 cpd08020 MNXM3978 Dimethyl sulfone Dimethyl sulfone C2H6O2S 94 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CS(=O)(=O)C HHVIBTZHLRERCL-UHFFFAOYSA-N HMDB04983;HMDB06702 9349 InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3 C11142 CPD-10437 cpd08021 MNXM745 dmso Dimethyl sulfoxide C2H6OS 78 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CS(=O)C IAZDPXIOMUYVGZ-UHFFFAOYSA-N HMDB02151 28262;23801;42138;4612 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 C11143 dmso DMSO cpd08022 MNXM50960 Dimethyl ether Dimethyl ether C2H6O 46 ModelSEED 0 1 0 null 0 -30.5 0.462588 null null null COC LCGLNKUTAGEVQW-UHFFFAOYSA-N 28887;23799;6844 InChI=1S/C2H6O/c1-3-2/h1-2H3 C11144 cpd08023 MNXM1485 mso3 methanesulfonate CH3O3S 95 ModelSEED -1 1 0 null 0 -127.403 0.745363 null null null [O-]S(=O)(=O)C AFVFQIVMOAPDHO-UHFFFAOYSA-M 25224;27376;6813 InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/p-1 C11145 mso3 CPD-3746 cpd08024 MNXM61893 Methylmercury chloride Methylmercury chloride CH3ClHg 251 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[Hg]Cl BABMCXWQNSQAOC-UHFFFAOYSA-M 28216;25321;6883 InChI=1S/CH3.ClH.Hg/h1H3;1H;/q;;+1/p-1 C11146 CPD-8865 cpd08025 MNXM53636 Fluoromethane Fluoromethane CH3F 34 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CF NBVXSUQYWXRMNV-UHFFFAOYSA-N 28826;25250;5117 InChI=1S/CH3F/c1-2/h1H3 C11147 cpd08026 MNXM3722 TCE epoxide TCE epoxide C2HCl3O 146 ModelSEED 0 1 0 null 0 -32.83 2.1817 null null null Cl[CH]1OC1(Cl)Cl CMMXCVYESRODNH-UHFFFAOYSA-N HMDB62533 28888;27100;9382 InChI=1S/C2HCl3O/c3-1-2(4,5)6-1/h1H C11148 cpd08027 MNXM5126 Dichloroacetate Dichloroacetate C2HCl2O2 127 ModelSEED -1 1 0 null 0 -95.1 0.81619 null null null ClC(C(=O)[O-])Cl JXTHNDFMNIQAHM-UHFFFAOYSA-M 28240;23694;36386;23695;4502;49918 InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1 C11149 CPD-9674 cpd08028 MNXM3108 Trichloroacetate Trichloroacetate C2Cl3O2 161 ModelSEED -1 1 0 null 0 -92.63 0.934755 null null null [O-]C(=O)C(Cl)(Cl)Cl YNJBWRMUSHSURL-UHFFFAOYSA-M HMDB42048 27455;27094;30956;27095;9684 InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)/p-1 C11150 CPD-9675 cpd08029 MNXM20424 Phenylmercury acetate Phenylmercury acetate C8H8HgO2 337 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC(=O)O[Hg]c1ccccc1 XEBWQGVWTUSTLN-UHFFFAOYSA-M 27684;26000;8101 InChI=1S/C6H5.C2H4O2.Hg/c1-2-4-6-5-3-1;1-2(3)4;/h1-5H;1H3,(H,3,4);/q;;+1/p-1 C11151 CPD-901 cpd08030 MNXM84011 Tetraphenylphosphonium Tetraphenylphosphonium C24H22P 341 ModelSEED 1 1 0 null 0 10000000 10000000 null null null c1ccc(cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1 USFPINLPPFWTJW-UHFFFAOYSA-N 44880;44877;9502 InChI=1S/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1 C11152 cpd08031 MNXM83577 VM-26 VM-26 C32H32O13S 656 ModelSEED 0 1 0 null 0 -295.97 6.62484 null null null COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[CH]1O[C@@H]2CO[CH](O[C@H]2[C@@H]([C@H]1O)O)c1cccs1 NRUKOCRGYNPUPR-PSZSYXFXSA-N HMDB14587 75988;9917 InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31?,32-/m0/s1 C11153 CPD-16755 cpd08032 MNXM88057 Trimetrexate Trimetrexate C19H24N5O3 370 ModelSEED 1 1 0 null 0 36.95 3.1258 null null null COc1cc(NCc2ccc3c(c2C)c(N)nc([nH+]3)N)cc(c1OC)OC NOYPYLRCIDNJJB-UHFFFAOYSA-O HMDB15288 9737;46138 InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)/p+1 C11154 cpd08033 MNXM63973 Propyl gallate Propyl gallate C10H12O5 212 ModelSEED 0 1 0 null 0 -164.1 1.43856 null null null CCCOC(=O)c1cc(O)c(c(c1)O)O ZTHYODDOHIVTJV-UHFFFAOYSA-N HMDB33835 10607 InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3 C11155 CPD-6542 cpd08034 MNXM87704 Triadimefon Triadimefon C14H16ClN3O2 293 ModelSEED 0 1 0 null 0 21.3 1.85966 null null null O=C(C(C)(C)C)[CH](n1ncnc1)Oc1ccc(cc1)Cl WURBVZBTWMNKQT-UHFFFAOYSA-N 84002;9665 InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 C11156 cpd08035 MNXM161705 Topotecan Topotecan C23H24N3O5 422 ModelSEED 1 1 0 null 0 -22.1 5.21837 null null null CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(c(c4cc3Cn1c2=O)C[NH+](C)C)O UCFGDBYHRUNTLO-QHCPKHFHSA-O HMDB15164 46035;63632;9634 InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/p+1/t23-/m0/s1 C11158 cpd08036 MNXM161665 Tiron Tiron C6H4O8S2 268 ModelSEED -2 1 0 null 0 -292.845 1.9714 null null null Oc1cc(cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na].[Na] ISWQCIVKKSOKNN-UHFFFAOYSA-L HMDB29845 9607 InChI=1S/C6H6O8S2.2Na/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2 C11159 TIRON cpd08037 MNXM87109 Thiram Thiram C6H12N2S4 240 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN(C(=S)SSC(=S)N(C)C)C KUAZQDVKQLNFPE-UHFFFAOYSA-N 9495 InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 C11160 cpd08038 MNXM155825 Homidium bromide Homidium bromide Br 80 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCn1c(c2ccccc2)c2cc(N)ccc2c2c1cc(=[NH2+])cc2.Br ZMMJGEGLRURXTF-UHFFFAOYSA-N 4883 InChI=1S/C21H19N3.BrH/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14;/h3-13,23H,2,22H2,1H3;1H C11161 cpd08039 MNXM37820 5'-Methoxyhydnocarpin-D 5'-Methoxyhydnocarpin-D C26H22O10 494 ModelSEED 0 1 0 null 0 -225.82 4.56902 null null null OC[C@H]1Oc2c(O[C@@H]1c1ccc(c(c1)OC)O)cc(cc2OC)c1cc([O-])c2c(o1)cc(=[O+])cc2[O-] NIOAGUZTTGFPGK-ILBGXUMGSA-M InChI=1S/C26H22O10/c1-32-19-5-12(3-4-15(19)29)25-23(11-27)36-26-21(33-2)6-13(7-22(26)35-25)18-10-17(31)24-16(30)8-14(28)9-20(24)34-18/h3-10,23,25,27-30H,11H2,1-2H3/p-1/t23-,25-/m1/s1 C11162 cpd08040 MNXM63185 INF271 INF271 C18H16N2O2 292 ModelSEED 0 1 0 null 0 12.181 2.91804 null null null COc1ccccc1NC(=O)Nc1ccc2c(c1)cccc2 ISADADAHPHHLEM-UHFFFAOYSA-N 5850 InChI=1S/C18H16N2O2/c1-22-17-9-5-4-8-16(17)20-18(21)19-15-11-10-13-6-2-3-7-14(13)12-15/h2-12H,1H3,(H2,19,20,21) C11163 cpd08041 MNXM45855 CCCP CCCP C9H5ClN4 204 ModelSEED 0 1 0 null 0 87.54 10.4005 null null null N#CC(=NNc1cccc(c1)Cl)C#N UGTJLJZQQFGTJD-UHFFFAOYSA-N 3259 InChI=1S/C9H5ClN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4,13H C11164 CPD-7970 cpd08042 MNXM87043 Thiolactomycin Thiolactomycin C11H13O2S 209 ModelSEED -1 1 0 null 0 -0.76 1.7273 null null null C[C@@]1(SC(=O)[CH](C1=O)C)/C=C(/C=C)\C 46116;9558 C11165 CPD0-1242 cpd08043 MNXM161137 SDS SDS Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+] DBMJMQXJHONAFJ-UHFFFAOYSA-M 8984 InChI=1S/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1 C11166 CPD-16983 cpd08044 MNXM39493 Tetrabenazine Tetrabenazine C19H27NO3 317 ModelSEED 0 1 0 null 0 -14.54 2.39965 null null null COc1cc2c(cc1OC)CC[NH+]1[CH]2CC(=O)[CH](C1)CC(C)C MKJIEFSOBYUXJB-UHFFFAOYSA-O HMDB15592 64028 InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/p+1 C11168 cpd08045 MNXM83003 Sulfathiazole Sulfathiazole C9H8N3O2S2 254 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Nc1ccc(cc1)S(=O)(=O)[N-]c1nccs1 NAOYTQXEYUKHJS-UHFFFAOYSA-N HMDB15619 9337 InChI=1S/C9H8N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2/q-1 C11169 CPD-11285 cpd08046 MNXM161319 Sulbenicillin Sulbenicillin C16H16N2O7S2 412 ModelSEED -2 1 0 null 0 -207.203 2.10031 null null null O=C([CH](S(=O)(=O)[O-])c1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C JETQIUPBHQNHNZ-OAYJICASSA-L 52436;9322 InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/p-2/t9-,10?,11+,14-/m1/s1 C11170 CPD-9219 cpd08047 MNXM681461 Sodium deoxycholate Sodium deoxycholate Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)[O-])C)C)C.[Na] FHHPUSMSKHSNKW-SMOYURAASA-M 9177 InChI=1S/C24H40O4.Na/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;/m1./s1 C11171 cpd08048 MNXM21752 Simazine Simazine C7H12ClN5 201 ModelSEED 0 1 0 null 0 55.22 2.35718 null null null CCNc1nc(NCC)nc(n1)Cl ODCWYMIRDDJXKW-UHFFFAOYSA-N 27496;26679;9146 InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) C11172 CPD-9355 cpd08049 MNXM3713 SN-38 SN-38 C22H20N2O5 392 ModelSEED 0 1 0 null 0 -32.73 5.04811 null null null CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4c(c3Cn1c2=O)CC)O FJHBVJOVLFPMQE-QFIPXVFZSA-N HMDB60510 8988 InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1 C11173 cpd08050 MNXM5413 1-Diphosinositol pentakisphosphate 1-Diphosinositol pentakisphosphate C6H12O27P7 733 ModelSEED -7 1 0 null 0 -1702.96 1.61388 null null null [O-]P(=O)(O[C@H]1[C@H](OP(=O)(OP(=O)(O)O)O)[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1OP(=O)([O-])[O-])OP(=O)(O)O)OP(=O)([O-])[O-])[O-] UPHPWXPNZIOZJL-UOTPTPDRSA-A HMDB12494 1629740;2023932 62919;623;62922;74946 InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3+,4-,5-,6-/m1/s1 C11174 CPD-11700;CPD-11937 cpd08051 MNXM12907 S-(2,4-Dinitrophenyl)glutathione S-(2,4-Dinitrophenyl)glutathione C16H18N5O10S 472 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(N[C@H](C(=O)NCC(=O)[O-])CSc1ccc(cc1N(=O)=O)N(=O)=O)CC[C@@H](C(=O)[O-])[NH3+] FXEUKVKGTKDDIQ-UWVGGRQHSA-M HMDB62528 3301969 133977;8927 InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/p-1/t9-,10-/m0/s1 C11175 S-24-DINITROPHENYLGLUTATHIONE cpd08052 MNXM95704 Rhodamine 6G Rhodamine 6G Cl 35 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCOC(=O)c1ccccc1c1c2cc(C)/c(=N\CC)/cc2oc2c1cc(C)c(c2)NCC.Cl XFKVYXCRNATCOO-UHFFFAOYSA-M 52672;49841;8829 InChI=1S/C28H31N2O3.ClH/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;/h9-16,29-30H,6-8H2,1-5H3;1H/q+1;/p-1 C11177 cpd08053 MNXM80685 Resazurin Resazurin C12H7NO4 229 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]c1ccc2c(c1)oc1c(n2=O)ccc(=O)c1 PLXBWHJQWKZRKG-UHFFFAOYSA-M 8806 InChI=1S/C12H7NO4/c14-7-1-3-9-11(5-7)17-12-6-8(15)2-4-10(12)13(9)16/h1-6,14H/p-1 C11178 cpd08054 MNXM95683 Pyronine Pyronine Cl 35 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CN(c1ccc2c(c1)oc1c(c2)ccc(=[N+](C)C)c1)C.Cl INCIMLINXXICKS-UHFFFAOYSA-N InChI=1S/C17H19N2O.ClH/c1-18(2)14-7-5-12-9-13-6-8-15(19(3)4)11-17(13)20-16(12)10-14;/h5-11H,1-4H3;1H/q+1; cpd08055 MNXM725355 Pyrimethanil Pyrimethanil C12H13N3 199 ModelSEED 0 1 0 null 0 84.75 1.89835 null null null Cc1cc(C)nc(n1)Nc1ccccc1 ZLIBICFPKPWGIZ-UHFFFAOYSA-N HMDB33135 8674 InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) C11180 cpd08056 MNXM150801 Proflavine Proflavine C13H12N3 210 ModelSEED 1 1 0 null 0 85.52 2.95526 null null null Nc1ccc2c(c1)[nH+]c1c(c2)ccc(c1)N WDVSHHCDHLJJJR-UHFFFAOYSA-O HMDB15255 74711;74713;8452;44910;45272 InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2/p+1 C11181 cpd08057 MNXM725333 Prochloraz Prochloraz C15H16Cl3N3O2 375 ModelSEED 0 1 0 null 0 12.25 2.63903 null null null CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl TVLSRXXIMLFWEO-UHFFFAOYSA-N HMDB62513 8434 InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 C11182 CPD-16787 cpd08058 MNXM77129 PMEG PMEG C8H10N5O5P 287 ModelSEED -2 1 0 null 0 -164.72 2.48227 null null null Nc1[nH]c(=O)c2c(n1)n(CCOCP(=O)(O)[O-])cn2 NZVORGQIEFTOQZ-UHFFFAOYSA-L 7880 InChI=1S/C8H12N5O5P/c9-8-11-6-5(7(14)12-8)10-3-13(6)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H2,15,16,17)(H3,9,11,12,14)/p-2 C11184 cpd08059 MNXM65012 Nuarimol Nuarimol C17H12ClFN2O 314 ModelSEED 0 1 0 null 0 25.95 2.65626 null null null Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O SAPGTCDSBGMXCD-UHFFFAOYSA-N 7645;83695 InChI=1S/C17H12ClFN2O/c18-16-4-2-1-3-15(16)17(22,13-9-20-11-21-10-13)12-5-7-14(19)8-6-12/h1-11,22H C11185 cpd08060 MNXM64858 Nonactin Nonactin C40H64O12 736 ModelSEED 0 1 0 null 0 -365.52 5.01393 null null null C[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@@H](C[C@@H]2O[C@H]([C@@H](C(=O)O[C@H](C[C@H]3O[C@@H]([C@H](C(=O)O1)C)CC3)C)C)CC2)C RMIXHJPMNBXMBU-QIIXEHPYSA-N 7614 InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36- C11186 cpd08061 MNXM64304 Neburon Neburon C12H16Cl2N2O 274 ModelSEED 0 1 0 null 0 -1.74 2.02505 null null null CCCCN(C(=O)Nc1ccc(c(c1)Cl)Cl)C CCGPUGMWYLICGL-UHFFFAOYSA-N 7491 InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) C11188 cpd08062 MNXM34186 Hoe 33342 Hoe 33342 C27H28N6O 452 ModelSEED 0 1 0 null 0 172.42 3.95277 null null null CCOc1ccc(cc1)c1[nH]c2c(n1)cc(cc2)c1nc2c([nH]1)ccc(c2)N1CC[NH+](CC1)C PRDFBSVERLRRMY-UHFFFAOYSA-O 51232;43198;5742 InChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)/p+1 C11189 CPD0-1939 cpd08063 MNXM21576 Rhodamine 123 Rhodamine 123 Cl 35 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COC(=O)c1ccccc1c1c2ccc(=[NH2+])cc2oc2c1ccc(c2)N.Cl MYFATKRONKHHQL-UHFFFAOYSA-N 8828 InChI=1S/C21H16N2O3.ClH/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20;/h2-11,22H,23H2,1H3;1H C11190 cpd08064 MNXM46897 cis-(Z)-Flupenthixol cis-(Z)-Flupenthixol C23H25F3N2OS 434 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCCN1CC[NH+](CC1)CC/C=C\1/c2ccccc2Sc2c1cc(cc2)C(F)(F)F NJMYODHXAKYRHW-DVZOWYKESA-O 10454 InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/p+1/b18-5- C11191 cpd08065 MNXM31532 Dexpropranolol Dexpropranolol C16H22NO2 260 ModelSEED 1 1 0 null 0 -11.239 2.38488 null null null O[C@@H](COc1cccc2c1cccc2)C[NH2+]C(C)C AQHHHDLHHXJYJD-CQSZACIVSA-O 8736 InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/p+1/t14-/m1/s1 C11193 cpd08066 MNXM62533 Morfamquat Morfamquat C26H36N4O4 468 ModelSEED 2 1 0 null 0 20.5 3.95212 null null null C[CH]1COC[CH](N1C(=O)C[n+]1ccc(cc1)c1cc[n+](cc1)CC(=O)N1[CH](C)COC[CH]1C)C.Cl.Cl LVPGGWVHPIAEMC-UHFFFAOYSA-L 6996 InChI=1S/C26H36N4O4.2ClH/c1-19-15-33-16-20(2)29(19)25(31)13-27-9-5-23(6-10-27)24-7-11-28(12-8-24)14-26(32)30-21(3)17-34-18-22(30)4;;/h5-12,19-22H,13-18H2,1-4H3;2*1H/q+2;;/p-2 C11194 cpd08067 MNXM95318 Mitoxantrone Mitoxantrone C22H30N4O6 446 ModelSEED 2 1 0 null 0 -111.94 3.7545 null null null OCC[NH2+]CCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCC[NH2+]CCO KKZJGLLVHKMTCM-UHFFFAOYSA-P HMDB15335 50729;43919;6955 InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2/p+2 C11195 cpd08068 MNXM724957 Methomyl Methomyl C5H10N2O2S 162 ModelSEED 0 1 0 null 0 -49.48 3.37043 null null null CNC(=O)O/N=C(/SC)\C UHXUZOCRWCRNSJ-QPJJXVBHSA-N HMDB31804 6835 InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+ C11196 cpd08069 MNXM531740 Melittin Melittin C131H235N39O31 2849 ModelSEED 6 1 0 null 0 -839.15 18.8248 null null null [NH3+]CCCC[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)NCC(=O)N[CH](C(=O)N1CCC[CH]1C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N)CCC(=O)N)CCC(=O)N)CCCNC(=[NH2+])N)CCCC[NH3+])CCCNC(=[NH2+])N)CCCC[NH3+])[CH](CC)C)Cc1c[nH]c2c1cccc2)CO)[CH](CC)C)CC(C)C)C)CC(C)C)[CH](O)C)[CH](O)C)CC(C)C)C(C)C)NC(=O)[CH](NC(=O)[CH](C(C)C)NC(=O)[CH](NC(=O)CNC(=O)[CH]([CH](CC)C)NC(=O)C[NH3+])C)CC(C)C VDXZNPDIRNWWCW-JFTDCZMZSA-T 6736 InChI=1S/C131H229N39O31/c1-23-71(16)102(163-97(176)60-135)122(194)146-62-98(177)148-74(19)109(181)164-100(69(12)13)124(196)160-88(55-65(4)5)116(188)155-84(41-30-33-51-134)115(187)165-101(70(14)15)125(197)161-90(57-67(8)9)118(190)168-106(77(22)173)128(200)169-105(76(21)172)123(195)147-63-99(178)150-92(58-68(10)11)129(201)170-54-36-44-94(170)121(193)149-75(20)108(180)158-89(56-66(6)7)117(189)166-104(73(18)25-3)127(199)162-93(64-171)120(192)159-91(59-78-61-145-80-38-27-26-37-79(78)80)119(191)167-103(72(17)24-2)126(198)157-83(40-29-32-50-133)111(183)154-85(42-34-52-143-130(139)140)112(184)152-82(39-28-31-49-132)110(182)153-86(43-35-53-144-131(141)142)113(185)156-87(46-48-96(137)175)114(186)151-81(107(138)179)45-47-95(136)174/h26-27,37-38,61,65-77,81-94,100-106,145,171-173H,23-25,28-36,39-60,62-64,132-135H2,1-22H3,(H2,136,174)(H2,137,175)(H2,138,179)(H,146,194)(H,147,195)(H,148,177)(H,149,193)(H,150,178)(H,151,186)(H,152,184)(H,153,182)(H,154,183)(H,155,188)(H,156,185)(H,157,198)(H,158,180)(H,159,192)(H,160,196)(H,161,197)(H,162,199)(H,163,176)(H,164,181)(H,165,187)(H,166,189)(H,167,191)(H,168,190)(H,169,200)(H4,139,140,143)(H4,141,142,144)/p+6/t71-,72-,73-,74-,75-,76+,77+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,100-,101-,102-,103-,104-,105-,106-/m0/s1 CPD-16010 cpd08070 MNXM45994 HR 810 HR 810 C22H22N6O5S2 514 ModelSEED 0 1 0 null 0 15.16 4.94443 null null null CO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C[n+]1cccc2c1CCC2)/c1csc(n1)N DKOQGJHPHLTOJR-WHRDSVKCSA-N HMDB41852 3503 InChI=1S/C22H22N6O5S2/c1-33-26-15(13-10-35-22(23)24-13)18(29)25-16-19(30)28-17(21(31)32)12(9-34-20(16)28)8-27-7-3-5-11-4-2-6-14(11)27/h3,5,7,10,16,20H,2,4,6,8-9H2,1H3,(H3-,23,24,25,29,31,32)/b26-15-/t16-,20-/m1/s1 C11199 cpd08071 MNXM724890 Lenacil Lenacil C13H18N2O2 234 ModelSEED 0 1 0 null 0 1.61 2.94509 null null null O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1 ZTMKADLOSYKWCA-UHFFFAOYSA-N 6407 InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) C11200 cpd08072 MNXM58028 Isometamidium chloride Isometamidium chloride Cl 35 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCn1c(c2ccccc2)c2cc(/N=N/Nc3cccc(c3)C(=[NH2+])N)ccc2c2c1cc(=[NH2+])cc2.[Cl-] QNZJTSGALAVCLH-UHFFFAOYSA-N 6028 InChI=1S/C28H25N7.ClH/c1-2-35-26-16-20(29)11-13-24(26)23-14-12-22(17-25(23)27(35)18-7-4-3-5-8-18)33-34-32-21-10-6-9-19(15-21)28(30)31;/h3-17,29H,2H2,1H3,(H4,30,31,32,33);1H C11201 cpd08073 MNXM45958 Cefclidin Cefclidin C21H26N8O6S2 550 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO/N=C(/c1nsc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C[N+]12CCC(CC1)(CC2)C(=O)N JUVHVMCKLDZLGN-TVNFHGJBSA-N 3484 InChI=1S/C21H26N8O6S2/c1-35-26-11(14-25-20(23)37-27-14)15(30)24-12-16(31)28-13(18(32)33)10(9-36-17(12)28)8-29-5-2-21(3-6-29,4-7-29)19(22)34/h12,17H,2-9H2,1H3,(H5-,22,23,24,25,27,30,32,33,34)/b26-11-/t12-,17-,21?,29?/m1/s1 C11202 cpd08074 MNXM45991 SCE 2787 SCE 2787 C19H17N9O5S2 515 ModelSEED 0 1 0 null 0 21.46 5.32585 null null null CO/N=C(/c1nsc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C[n+]1ccn2c1cccn2 QDUIJCOKQCCXQY-WHJQOFBOSA-N 3502 InChI=1S/C19H17N9O5S2/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32)/b24-11-/t12-,17-/m1/s1 C11203 cpd08075 MNXM95514 p-Methylaminophenol sulfate p-Methylaminophenol sulfate C14H19N2O6S 343 ModelSEED -1 1 0 null 0 -98.2725 3.78775 null null null [O-]S(=O)(=O)[O-].CNc1ccc(cc1)O.CNc1ccc(cc1)O InChI=1S/C14H18N2O2.H2O4S/c2*1-8-6-2-4-7(9)5-3-6;1-5(2,3)4/h2*2-5,8-9H,1H3;(H2,1,2,3,4) C11206 cpd08076 MNXM53185 Fenapanil Fenapanil C16H19N3 253 ModelSEED 0 1 0 null 0 100.75 5.16135 null null null CCCCC(c1ccccc1)(Cn1cncc1)C#N OQOULEWDDRNBSG-UHFFFAOYSA-N 4997 InChI=1S/C16H19N3/c1-2-3-9-16(12-17,13-19-11-10-18-14-19)15-7-5-4-6-8-15/h4-8,10-11,14H,2-3,9,13H2,1H3 C11207 cpd08077 MNXM57691 Rovrol Rovrol C13H13Cl2N3O3 329 ModelSEED 0 1 0 null 0 -54.96 2.27131 null null null CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C ONUFESLQCSAYKA-UHFFFAOYSA-N HMDB31795 28909;24871;8902 InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20) C11208 cpd08078 MNXM45981 Cefoselis Cefoselis C19H22N8O6S2 522 ModelSEED 0 1 0 null 0 -37.64 5.3464 null null null OCCn1c(N)cc[n+]1CC1=C(C(=O)[O-])N2[C@H](SC1)[C@@H](C2=O)NC(=O)/C(=N\OC)/c1csc(n1)N ZINFAXPQMLDEEJ-GFVOIPPFSA-N 3496 InChI=1S/C19H22N8O6S2/c1-33-24-12(10-8-35-19(21)22-10)15(29)23-13-16(30)27-14(18(31)32)9(7-34-17(13)27)6-25-3-2-11(20)26(25)4-5-28/h2-3,8,13,17,20,28H,4-7H2,1H3,(H2,21,22)(H,23,29)(H,31,32)/b20-11?,24-12-/t13-,17-/m1/s1 C11210 cpd08079 MNXM64635 NIK250 NIK250 C26H27N3O4S2 509 ModelSEED 0 1 0 null 0 23.13 4.3929 null null null CC1=C(SCCS1)[CH]1C(=C(C)NC(=C1C(=O)OCc1ccncc1)C)C(=O)OCc1ccncc1 WKCXIRURXIDOND-UHFFFAOYSA-N 7437 InChI=1S/C26H27N3O4S2/c1-16-21(25(30)32-14-19-4-8-27-9-5-19)23(24-18(3)34-12-13-35-24)22(17(2)29-16)26(31)33-15-20-6-10-28-11-7-20/h4-11,23,29H,12-15H2,1-3H3 C11212 cpd08080 MNXM81707 Valspodar Valspodar C63H111N11O12 1213 ModelSEED 0 1 0 null 0 -249.79 10.1373 null null null C/C=C/C[C@H](C(=O)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)C YJDYDFNKCBANTM-QCWCSKBGSA-N 8985 InChI=1S/C63H111N11O12/c1-26-27-28-41(16)53(76)52-57(80)67-49(38(10)11)61(84)68(19)33-48(75)69(20)44(29-34(2)3)56(79)66-50(39(12)13)62(85)70(21)45(30-35(4)5)55(78)64-42(17)54(77)65-43(18)58(81)71(22)46(31-36(6)7)59(82)72(23)47(32-37(8)9)60(83)73(24)51(40(14)15)63(86)74(52)25/h26-27,34-47,49-52H,28-33H2,1-25H3,(H,64,78)(H,65,77)(H,66,79)(H,67,80)/b27-26+/t41-,42+,43-,44+,45+,46+,47+,49+,50+,51+,52+/m1/s1 C11213 cpd08081 MNXM87002 Thiocarbohydrazide Thiocarbohydrazide CH6N4S 106 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NNC(=S)NN LJTFFORYSFGNCT-UHFFFAOYSA-N 9549 InChI=1S/CH6N4S/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6) C11214 cpd08083 MNXM89462 Zwittergent 3-14 Zwittergent 3-14 C19H41NO3S 363 ModelSEED 0 1 0 null 0 -47.3825 2.51972 null null null CCCCCCCCCCCCCC[N+](CCCS(=O)(=O)[O-])(C)C BHATUINFZWUDIX-UHFFFAOYSA-N 10129 InChI=1S/C19H41NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-20(2,3)18-16-19-24(21,22)23/h4-19H2,1-3H3 C11216 cpd08084 MNXM51407 p-Fluorophenylalanine p-Fluorophenylalanine C9H10FNO2 183 ModelSEED 0 1 0 null 0 -92.03 1.54401 null null null [NH3+][CH](C(=O)[O-])Cc1ccc(cc1)F XWHHYOYVRVGJJY-UHFFFAOYSA-N 84060;88165 InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13) C11217 CPD0-1900 cpd08085 MNXM98438 Gramicidin S Gramicidin S C60H94N12O10 1142 ModelSEED 2 1 0 null 0 -171.38 6.61019 null null null [NH3+]CCC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@H](NC(=O)[C@@H](NC1=O)CC(C)C)Cc1ccccc1)CCC2)C(C)C)CCC[NH3+])C(C)C IUAYMJGZBVDSGL-XNNAEKOYSA-P 5530 InChI=1S/C60H92N12O10/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)/p+2/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m0/s1 C11218 CPD-10290 cpd08086 MNXM156748 Imazalil nitrate Imazalil nitrate C14H15Cl2N3O4 359 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]N(=O)=O.C=CCO[CH](c1ccc(cc1Cl)Cl)Cn1cncc1 KJTYJTCKKSDSQF-UHFFFAOYSA-N 5868 InChI=1S/C14H14Cl2N2O.HNO3/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16;2-1(3)4/h2-6,8,10,14H,1,7,9H2;(H,2,3,4) C11219 cpd08087 MNXM53805 FMLP OMe FMLP OMe C22H33N3O5S 451 ModelSEED 0 1 0 null 0 -121.33 2.3768 null null null CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)Cc1ccccc1)CC(C)C)NC=O FTDSTRQDCPIBEG-FHWLQOOXSA-N 5158 InChI=1S/C22H33N3O5S/c1-15(2)12-18(24-20(27)17(23-14-26)10-11-31-4)21(28)25-19(22(29)30-3)13-16-8-6-5-7-9-16/h5-9,14-15,17-19H,10-13H2,1-4H3,(H,23,26)(H,24,27)(H,25,28)/t17-,18-,19-/m0/s1 C11221 cpd08088 MNXM724745 Geldanamycin Geldanamycin C29H40N2O9 560 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@H]1C[C@H](C)/C=C/2\C(=O)C(=CC(=O)[CH]2OC)NC(=O)/C(=C/C=C[C@@H]([C@H](/C(=C/[C@@H]([C@H]1O)C)/C)OC(=O)N)OC)/C QTQAWLPCGQOSGP-KSRBKZBZSA-N 5292;42670;91381 InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1 C11222 cpd08089 MNXM53268 Ferbam Ferbam Fe 56 ModelSEED 0 1 0 null 0 0 0.5 null null null CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe] WHDGWKAJBYRJJL-UHFFFAOYSA-K 5015 InChI=1S/3C3H7NS2.Fe/c3*1-4(2)3(5)6;/h3*1-2H3,(H,5,6);/q;;;+3/p-3 C11223 cpd08090 MNXM53262 Fenuron Fenuron C9H12N2O 164 ModelSEED 0 1 0 null 0 2.2 1.65264 null null null CN(C(=O)Nc1ccccc1)C XXOYNJXVWVNOOJ-UHFFFAOYSA-N 5013 InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12) C11224 cpd08091 MNXM56216 Herbimycin Herbimycin C30H42N2O9 574 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1[C@@H](C)/C=C(\C)/[C@H](OC(=O)N)[C@@H](OC)/C=C\C=C(\C(=O)NC2=CC(=O)C=C([C@@H]([C@H](C[C@@H]1OC)C)OC)C2=O)/C MCAHMSDENAOJFZ-BVXDHVRPSA-N 5674 InChI=1S/C30H42N2O9/c1-16-10-9-11-23(37-5)28(41-30(31)36)18(3)12-17(2)27(40-8)24(38-6)13-19(4)26(39-7)21-14-20(33)15-22(25(21)34)32-29(16)35/h9-12,14-15,17,19,23-24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)/b11-9-,16-10+,18-12+/t17-,19-,23-,24-,26+,27+,28-/m0/s1 C11225 cpd08092 MNXM53186 Fenarimol Fenarimol C17H12Cl2N2O 330 ModelSEED 0 1 0 null 0 61.57 2.44997 null null null Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O NHOWDZOIZKMVAI-UHFFFAOYSA-N HMDB40599 4998;83686 InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H C11226 cpd08093 MNXM17589 Ethionine Ethionine C6H13NO2S 163 ModelSEED 0 1 0 null 0 -74.29 0.838455 null null null CCSCC[C@@H](C(=O)[O-])[NH3+] GGLZPLKKBSSKCX-YFKPBYRVSA-N 4886 InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 C11227 ETHIONINE cpd08094 MNXM52627 Estramustine Estramustine C23H31Cl2NO3 439 ModelSEED 0 1 0 null 0 -64.16 4.61671 null null null ClCCN(C(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)CCCl FRPJXPJMRWBBIH-RBRWEJTLSA-N HMDB15327 4868 InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1 C11228 cpd08095 MNXM150153 Epoxiconazole Epoxiconazole C17H13ClFN3O 329 ModelSEED 0 1 0 null 0 53.7 3.20147 null null null Fc1ccc(cc1)[C@@]1(Cn2cncn2)O[C@@H]1c1ccccc1Cl ZMYFCFLJBGAQRS-UHFFFAOYSA-N 4811;83758;83759 InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2 C11229 cpd08096 MNXM484616 Epirubicin Epirubicin C27H30NO11 544 ModelSEED 1 1 0 null 0 -280.06 4.4141 null null null OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC AOJJSUZBOXZQNB-VTZDEGQISA-O HMDB14588 41983;47898 InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/p+1/t10-,13-,15-,17-,22-,27-/m0/s1 C11230 cpd08097 MNXM51427 Docetaxel Docetaxel C43H53NO14 807 ModelSEED 0 1 0 null 0 -441.03 12.623 null null null CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H]([C@H](c3ccccc3)NC(=O)OC(C)(C)C)O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O ZDZOTLJHXYCWBA-VCVYQWHSSA-N HMDB15378;HMDB42023 46058;4672 InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1 C11231 cpd08098 MNXM51158 Diphenylcarbazide Diphenylcarbazide C13H14N4O 242 ModelSEED 0 1 0 null 0 48.2 2.67744 null null null O=C(NNc1ccccc1)NNc1ccccc1 KSPIHGBHKVISFI-UHFFFAOYSA-N 4641 InChI=1S/C13H14N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18) C11232 cpd08099 MNXM50966 Dimethyl phthalate Dimethyl phthalate C10H10O4 194 ModelSEED 0 1 0 null 0 -127.38 1.30566 null null null COC(=O)c1ccccc1C(=O)OC NIQCNGHVCWTJSM-UHFFFAOYSA-N 4609 InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3 C11233 cpd08100 MNXM50641 Difloxacin Difloxacin C21H18F2N3O3 398 ModelSEED -1 1 0 null 0 -37.4 3.91978 null null null CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2c1ccc(cc1)F)C(=O)[O-] NOCJXYPHIIZEHN-UHFFFAOYSA-M 4537 InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)/p-1 C11234 cpd08101 MNXM50539 Diclobutrazol Diclobutrazol C15H19Cl2N3O 327 ModelSEED 0 1 0 null 0 32.74 2.05821 null null null Clc1ccc(c(c1)Cl)C[CH]([CH](C(C)(C)C)O)n1cncn1 URDNHJIVMYZFRT-UHFFFAOYSA-N 4506 InChI=1S/C15H19Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-5,7-9,13-14,21H,6H2,1-3H3 C11235 cpd08102 MNXM64632 Niguldipine Niguldipine C36H39N3O6 609 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)C1=C(C)NC(=C([CH]1c1cccc(c1)N(=O)=O)C(=O)OCCC[NH+]1CCC(CC1)(c1ccccc1)c1ccccc1)C SVJMLYUFVDMUHP-UHFFFAOYSA-O 7572 InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3/p+1 C11236 cpd08103 MNXM33670 Glucuronosylestradiol Glucuronosylestradiol C24H31O8 447 ModelSEED -1 1 0 null 0 -225.24 4.64004 null null null [O-]C(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CCc3c2ccc(c3)O)[C@@H]([C@H]([C@@H]1O)O)O MTKNDAQYHASLID-QXYWQCSFSA-M 791;82961 InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/p-1/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1 C11237 cpd08104 MNXM54952 GF 109203X GF 109203X C25H25N4O2 413 ModelSEED 1 1 0 null 0 86.62 3.80511 null null null C[NH+](CCCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1c[nH]c2c1cccc2)C QMGUOJYZJKLOLH-UHFFFAOYSA-O 41072 InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)/p+1 C11238 cpd08105 MNXM62259 MK 571 MK 571 C26H26ClN2O3S2 513 ModelSEED -1 1 0 null 0 28.25 3.03516 null null null [O-]C(=O)CCS[CH](c1cccc(c1)/C=C/c1ccc2c(n1)cc(cc2)Cl)SCCC(=O)N(C)C AXUZQJFHDNNPFG-UXBLZVDNSA-M 6619 InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/p-1/b10-6+ C11239 cpd08106 MNXM81175 Rufloxacin Rufloxacin C17H17FN3O3S 362 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CN1CCN(CC1)c1c(F)cc2c3c1SCCn3cc(c2=O)C(=O)[O-] NJCJBUHJQLFDSW-UHFFFAOYSA-M HMDB42009 8909 InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24)/p-1 C11240 cpd08107 MNXM16217 Bacterio-chlorophyll a Bacterio-chlorophyll a C55H73MgN4O6 909 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)C1=C2c3c(C1=O)c(c1n3[Mg]n3c(=C[CH]4[NH+]=C2[C@@H](CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)[C@@H]4C)c(c(c3=CC2=[NH+]C(=C1)[C@H](CC)[C@H]2C)C(=O)C)C)C QOSUYSWYVJFCJO-VMLNTYRVSA-M 30033;22685;2974;61720 InChI=1S/C55H74N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-2;+2/p-1/b33-25+;/t31-,32-,34-,35+,39-,40+;/m1./s1 C11242 CPD-18894;CPD-9067 cpd08108 MNXM43247 Bacterio-chlorophyll b Bacterio-chlorophyll b C55H71MgN4O6 907 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)C1=C2c3c(C1=O)c(c1n3[Mg]n3c(=C[CH]4[NH+]=C2[C@@H](CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)[C@@H]4C)c(c(c3=Cc2[nH+]c(=C1)/c(=C\C)/c2C)C(=O)C)C)C IOOQHEFLQLMYPZ-DGEVPNDLSA-M 22686 InChI=1S/C55H73N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h13,25,27-32,34-35,40,51H,14-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+,39-13-;/t31-,32-,34?,35+,40+,51-;/m1./s1 C11243 CPD-18888;CPD-18889;CPD-18890;CPD-9091 cpd08109 MNXM18151 Etoposide glucuronide Etoposide glucuronide C35H39O19 763 ModelSEED -1 1 0 null 0 -537.17 7.53511 null null null COc1cc(cc(c1O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@H]1O)O)C URCVASXWNJQAEH-HDWVWLDDSA-M HMDB60635 5427 InChI=1S/C35H40O19/c1-11-46-9-20-30(50-11)25(38)27(40)34(51-20)52-28-14-7-17-16(48-10-49-17)6-13(14)21(22-15(28)8-47-33(22)43)12-4-18(44-2)29(19(5-12)45-3)53-35-26(39)23(36)24(37)31(54-35)32(41)42/h4-7,11,15,20-28,30-31,34-40H,8-10H2,1-3H3,(H,41,42)/p-1/t11-,15+,20-,21-,22+,23+,24+,25-,26-,27-,28-,30-,31+,34+,35-/m1/s1 C11245 cpd08110 MNXM38976 6alpha-Glucuronosylhyodeoxycholate 6alpha-Glucuronosylhyodeoxycholate C30H46O10 566 ModelSEED -2 1 0 null 0 -327.85 7.40055 null null null [O-]C(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]([C@H]2[C@]1(C)CC[C@H](C2)O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O)C MAXKTGFGXCXJFY-HHUAQUJWSA-L 2241 InChI=1S/C30H48O10/c1-14(4-7-22(32)33)17-5-6-18-16-13-21(39-28-25(36)23(34)24(35)26(40-28)27(37)38)20-12-15(31)8-10-30(20,3)19(16)9-11-29(17,18)2/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/p-2/t14-,15-,16+,17-,18+,19+,20+,21+,23+,24+,25-,26+,28-,29-,30-/m1/s1 C11246 cpd08111 MNXM104715 DU-6859 DU-6859 C19H18ClF2N3O3 409 ModelSEED 0 1 0 null 0 10000000 10000000 null null null F[C@H]1C[CH]1n1cc(C(=O)[O-])c(=O)c2c1c(Cl)c(N1C[C@H](C3(C1)CC3)[NH3+])c(c2)F PNUZDKCDAWUEGK-RDWQBYKPSA-N InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12?,13+/m0/s1 C11248 cpd08112 MNXM8474 Cyclohexane Cyclohexane C6H12 84 ModelSEED 0 1 0 null 0 22.76 1.71597 null null null C1CCCCC1 XDTMQSROBMDMFD-UHFFFAOYSA-N HMDB29597 29005;23472;4009;41506 InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2 C11249 CPD-8923 cpd08113 MNXM30282 Colcemid Colcemid C21H26NO5 372 ModelSEED 1 1 0 null 0 -31.76 3.52303 null null null C[NH2+][CH]1CCc2c(c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC NNJPGOLRFBJNIW-HNNXBMFYSA-O 4393 InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/p+1/t15-/m0/s1 C11250 CPD-9787 cpd08114 MNXM46583 Cholesteryl palmitate Cholesteryl palmitate C43H76O2 624 ModelSEED 0 1 0 null 0 0.8 7.07696 null null null CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C BBJQPKLGPMQWBU-JADYGXMDSA-N HMDB00885;HMDB05188 3663;84319 InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1 C11251 cpd08115 MNXM46452 Chloroneb Chloroneb C8H8Cl2O2 206 ModelSEED 0 1 0 null 0 -30.8 1.75325 null null null COc1cc(Cl)c(cc1Cl)OC PFIADAMVCJPXSF-UHFFFAOYSA-N 3628 InChI=1S/C8H8Cl2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3 C11252 cpd08116 MNXM46004 Cefsulodin Cefsulodin C22H19N4O8S2 531 ModelSEED -1 1 0 null 0 -170.382 2.8348 null null null O=C([C@H](S(=O)(=O)[O-])c1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C[n+]1ccc(cc1)C(=O)N SYLKGLMBLAAGSC-QLVMHMETSA-M 3507 InChI=1S/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/p-1/t15-,17-,21-/m1/s1 C11253 CPD-19296 cpd08117 MNXM496998 Carmine Carmine C22H18O13 490 ModelSEED -2 1 0 null 0 -408.12 4.01984 null null null OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c2c(c(c1O)O)C(=O)c1c(C2=O)c(C)c(c(c1)O)C(=O)[O-] DGQLVPJVXFOQEV-NGOCYOHBSA-L 78310;3422 InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/p-2/t7-,14-,19+,20-,21-/m1/s1 C11254 cpd08118 MNXM45620 Carboxin Carboxin C12H13NO2S 235 ModelSEED 0 1 0 null 0 -11.92 1.7806 null null null O=C(C1=C(C)OCCS1)Nc1ccccc1 GYSSRZJIHXQEHQ-UHFFFAOYSA-N 3405;41412 InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14) C11255 CPD0-1366 cpd08119 MNXM45306 Calpeptin Calpeptin C20H30N2O4 362 ModelSEED 0 1 0 null 0 -97.71 1.7015 null null null CCCC[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)C=O PGGUOGKHUUUWAF-ROUUACIJSA-N 3330 InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1 C11256 CPD0-1359 cpd08120 MNXM45204 Calcein AM Calcein AM C46H46N2O23 994 ModelSEED 0 1 0 null 0 -715.08 7.14136 null null null O=C(CN(Cc1cc2c(cc1OC(=O)C)Oc1c(C32OC(=O)c2c3cccc2)cc(c(c1)OC(=O)C)CN(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCOC(=O)C BQRGNLJZBFXNCZ-UHFFFAOYSA-N 3303;51904 InChI=1S/C46H46N2O23/c1-25(49)60-21-64-41(55)17-47(18-42(56)65-22-61-26(2)50)15-31-11-35-39(13-37(31)68-29(5)53)70-40-14-38(69-30(6)54)32(12-36(40)46(35)34-10-8-7-9-33(34)45(59)71-46)16-48(19-43(57)66-23-62-27(3)51)20-44(58)67-24-63-28(4)52/h7-14H,15-24H2,1-6H3 C11257 cpd08121 MNXM44466 Bitertanol Bitertanol C20H23N3O2 337 ModelSEED 0 1 0 null 0 52.26 2.26593 null null null O[CH](C(C)(C)C)[CH](n1cncn1)Oc1ccc(cc1)c1ccccc1 VGPIBGGRCVEHQZ-UHFFFAOYSA-N 3130;83851 InChI=1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3 C11258 cpd08122 MNXM44247 Bicozamycin Bicozamycin C12H18N2O7 302 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@]([C@@H]([C@@]12OCCC(=C)[C@@](C(=O)N1)(NC2=O)O)O)(O)C WOUDXEYYJPOSNE-VKZDFBPFSA-N 60584;3091 InChI=1S/C12H18N2O7/c1-6-3-4-21-12(7(16)10(2,19)5-15)9(18)13-11(6,20)8(17)14-12/h7,15-16,19-20H,1,3-5H2,2H3,(H,13,18)(H,14,17)/t7-,10-,11+,12-/m0/s1 C11259 cpd08123 MNXM34823 Aminomethyl propanediol Aminomethyl propanediol C4H12NO2 106 ModelSEED 1 1 0 null 0 -82.54 0.483157 null null null OCC(CO)([NH3+])C UXFQFBNBSPQBJW-UHFFFAOYSA-O 991 InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3/p+1 C11260 cpd08124 MNXM41901 Amitrole Amitrole C2H4N4 84 ModelSEED 0 1 0 null 0 34.77 1.42588 null null null Nc1n[nH]cn1 KLSJWNVTNUYHDU-UHFFFAOYSA-N 40036;1448;40029 InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6) C11261 CPD0-1491 cpd08125 MNXM38038 Azacitidine Azacitidine C8H12N4O5 244 ModelSEED 0 1 0 null 0 -131.88 1.98316 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(nc1=O)N NMUSYJAQQFHJEW-KVTDHHQDSA-N HMDB15063 2038 InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1 C11262 CPD-15118 cpd08126 MNXM12384 N-Benzyladenine N-Benzyladenine C12H11N5 225 ModelSEED 0 1 0 null 0 120.53 2.86572 null null null c1ccc(cc1)CNc1ncnc2c1[nH]cn2 NWBJYWHLCVSVIJ-UHFFFAOYSA-N HMDB39238 29022;2173;21881;42414 InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) C11263 CPD-4604 cpd08127 MNXM15040 7-Hydroxyflavone 7-Hydroxyflavone C15H10O3 238 ModelSEED 0 1 0 null 0 -29.08 2.16651 null null null [O-]c1ccc2c(c1)oc(cc2=O)c1ccccc1 MQGPSCMMNJKMHQ-UHFFFAOYSA-M 2268 InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H/p-1 C11264 CPD-8141 cpd08128 MNXM39265 8-Azaadenosine 8-Azaadenosine C9H12N6O4 268 ModelSEED 0 1 0 null 0 -49.64 3.35976 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1nnc2c1ncnc2N OAUKGFJQZRGECT-UUOKFMHZSA-N 2310 InChI=1S/C9H12N6O4/c10-7-4-8(12-2-11-7)15(14-13-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H2,10,11,12)/t3-,5-,6-,9-/m1/s1 C11265 cpd08129 MNXM39273 8-Bromoadenosine 8-Bromoadenosine C10H12BrN5O4 346 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(Br)nc2c1ncnc2N VJUPMOPLUQHMLE-UUOKFMHZSA-N 2312 InChI=1S/C10H12BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9-/m1/s1 C11266 cpd08130 MNXM44232 Biapenem Biapenem C15H18N4O4S 350 ModelSEED 0 1 0 null 0 -55.11 3.13416 null null null C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)[O-])S[CH]1C[n+]2n(C1)cnc2)O MRMBZHPJVKCOMA-YJFSRANCSA-N 3089 InChI=1S/C15H18N4O4S/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)24-9-3-17-5-16-6-18(17)4-9/h5-11,20H,3-4H2,1-2H3/t7-,8-,10-,11-/m1/s1 C11268 cpd08131 MNXM88933 Virginiamycin S1 Virginiamycin S1 C43H49N7O10 823 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH]1NC(=O)[CH](NC(=O)c2ncccc2[O-])[CH](C)OC(=O)[CH](NC(=O)[CH]2N(C(=O)[CH](N(C(=O)[CH]3N(C1=O)CCC3)C)Cc1ccccc1)CCC(=O)C2)c1ccccc1 FEPMHVLSLDOMQC-IYPFLVAKSA-N HMDB30520 46416;9998 InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)/t25-,29-,30+,31+,32+,34+,35+/m1/s1 C11269 cpd08132 MNXM56425 Hexane Hexane C6H14 86 ModelSEED 0 1 0 null 0 2.86 0.958692 null null null CCCCCC VLKZOEOYAKHREP-UHFFFAOYSA-N HMDB29600 29021;10606;24566;24568;43148 InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3 C11271 CPD-9288 cpd08133 MNXM7534 Fluorobenzene Fluorobenzene C6H5F 96 ModelSEED 0 1 0 null 0 -11.4 1.47975 null null null Fc1ccccc1 PYLWMHQQBFSUBP-UHFFFAOYSA-N 5115 InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H C11272 CPD-8871 cpd08134 MNXM94359 Acriflavine Acriflavine Cl 35 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Nc1ccc2c(c1)n(C)c1c(c2)ccc(=[NH2+])c1.Nc1ccc2c(c1)[nH+]c1c(c2)ccc(c1)N.Cl PEJLNXHANOHNSU-UHFFFAOYSA-N InChI=1S/C14H13N3.C13H11N3.ClH/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10;/h2-8H,1H3,(H3,15,16);1-7H,14-15H2;1H C11273 cpd08135 MNXM83803 Tetrachlorosalicylanilide Tetrachlorosalicylanilide C13H6Cl4NO2 348 ModelSEED -1 1 0 null 0 -17.01 3.2624 null null null O=C(c1c([O-])c(Cl)c(c(c1Cl)Cl)Cl)Nc1ccccc1 BDOBMVIEWHZYDL-UHFFFAOYSA-M 9473 InChI=1S/C13H7Cl4NO2/c14-8-7(12(19)11(17)10(16)9(8)15)13(20)18-6-4-2-1-3-5-6/h1-5,19H,(H,18,20)/p-1 C11274 cpd08136 MNXM94652 Cetrimonium bromide Cetrimonium bromide Br 80 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC[N+](C)(C)C.Br LZZYPRNAOMGNLH-UHFFFAOYSA-N InChI=1S/C19H42N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1; cpd08137 MNXM158734 ACNU ACNU C9H13ClN6O2 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCCN(C(=O)NCc1cnc(nc1N)C)N=O.Cl KPMKNHGAPDCYLP-UHFFFAOYSA-N 7576 InChI=1S/C9H13ClN6O2.ClH/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10;/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14);1H C11276 cpd08138 MNXM40256 PMEA PMEA C8H10N5O4P 271 ModelSEED -2 1 0 null 0 -128.57 2.82383 null null null Nc1ncnc2c1ncn2CCOCP(=O)(O)[O-] SUPKOOSCJHTBAH-UHFFFAOYSA-M 134512;2469 InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)/p-1 C11277 cpd08139 MNXM94371 Aflatoxin B1exo-8,9-epoxide-GSH Aflatoxin B1exo-8,9-epoxide-GSH C27H28N3O13S 634 ModelSEED -1 1 0 null 0 -368.41 4.37416 null null null COc1cc2O[CH]3[CH](c2c2c1c1CCC(=O)c1c(=O)o2)[C@H]([C@@H](O3)SC[CH](C(=O)NCC(=O)[O-])NC(=O)CC[CH](C(=O)[O-])[NH3+])O LYDBAPNRLUDIAS-NCQSKUNESA-M HMDB60431 InChI=1S/C27H29N3O13S/c1-40-13-6-14-19(22-18(13)9-2-4-12(31)17(9)25(39)42-22)20-21(35)27(43-26(20)41-14)44-8-11(23(36)29-7-16(33)34)30-15(32)5-3-10(28)24(37)38/h6,10-11,20-21,26-27,35H,2-5,7-8,28H2,1H3,(H,29,36)(H,30,32)(H,33,34)(H,37,38)/p-1/t10?,11?,20?,21-,26?,27+/m1/s1 C11278 cpd08140 MNXM46195 Cetrimide Cetrimide Br 80 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC[N+](C)(C)C.Br CXRFDZFCGOPDTD-UHFFFAOYSA-M 3565 InChI=1S/C17H38N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4;/h5-17H2,1-4H3;1H/q+1;/p-1 C11279 cpd08141 MNXM104679 Dolastatin 10 Dolastatin 10 C42H69N6O6S 785 ModelSEED 1 1 0 null 0 -44.8 3.7371 null null null CC[CH]([CH](N(C(=O)[CH](C(C)C)NC(=O)[CH]([NH+](C)C)C(C)C)C)[CH](CC(=O)N1CCC[CH]1[CH]([CH](C(=O)N[CH](c1nccs1)Cc1ccccc1)C)OC)OC)C OFDNQWIFNXBECV-VFSYNPLYSA-O 67357;4684 InChI=1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)/p+1/t28-,29+,31-,32-,33+,35-,36-,37-,38+/m0/s1 C11280 cpd08142 MNXM30253 Anisomycin Anisomycin C14H19NO4 265 ModelSEED 0 1 0 null 0 -88.18 1.37626 null null null COc1ccc(cc1)C[C@H]1[NH2+]C[C@@H]([C@H]1OC(=O)C)O YKJYKKNCCRKFSL-RDBSUJKOSA-O 338412;2737;40748 InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/p+1/t12-,13+,14+/m1/s1 C11281 cpd08143 MNXM43168 Azidopine Azidopine C27H26F3N5O5 557 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOC(=O)C1=C(C)NC(=C([CH]1c1ccccc1C(F)(F)F)C(=O)OCCNC(=O)c1ccc(cc1)N=N#N)C SWMHKFTXBOJETC-UHFFFAOYSA-N 2952 InChI=1S/C27H26F3N5O5/c1-4-39-25(37)21-15(2)33-16(3)22(23(21)19-7-5-6-8-20(19)27(28,29)30)26(38)40-14-13-32-24(36)17-9-11-18(12-10-17)34-35-31/h5-12,23,33H,4,13-14H2,1-3H3,(H,32,36) C11282 cpd08144 MNXM51042 2,4-Dinitrophenylhydrazine 2,4-Dinitrophenylhydrazine C6H6N4O4 198 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NNc1ccc(cc1N(=O)=O)N(=O)=O HORQAOAYAYGIBM-UHFFFAOYSA-N 66932;919 InChI=1S/C6H6N4O4/c7-8-5-2-1-4(9(11)12)3-6(5)10(13)14/h1-3,8H,7H2 C11283 DINITROPHENYLHYDRAZINE cpd08145 MNXM18664 Indolebutyric acid Indolebutyric acid C12H12NO2 202 ModelSEED -1 1 0 null 0 -20.59 1.57891 null null null [O-]C(=O)CCCc1c[nH]c2c1cccc2 JTEDVYBZBROSJT-UHFFFAOYSA-M HMDB02096 33070;24806;39986;5914 InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)/p-1 C11284 CPD-10507 cpd08146 MNXM34615 Tridemorph Tridemorph C19H39NO 297 ModelSEED 0 1 0 null 0 10.03 1.68581 null null null CCCCCCCCCCCCC[NH+]1C[CH](C)O[CH](C1)C YTOPFCCWCSOHFV-UHFFFAOYSA-O HMDB31810 83365 InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3/p+1 C11285 CPD-4505 cpd08147 MNXM52631 16alpha,17beta-Estriol 3-(beta-D-glucuronide) 16alpha,17beta-Estriol 3-(beta-D-glucuronide) C24H31O9 463 ModelSEED -1 1 0 null 0 -265.08 4.64847 null null null O[C@@H]1[C@@H](O)[C@H](Oc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]([C@@H]3O)O)C)O[C@@H]([C@H]1O)C(=O)[O-] UZKIAJMSMKLBQE-JRSYHJKYSA-M 136649;45869 InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1 C11288 cpd08148 MNXM33672 17beta-Estradiol 3-sulfate-17-(beta-D-glucuronide) 17beta-Estradiol 3-sulfate-17-(beta-D-glucuronide) C24H30O11S 526 ModelSEED -2 1 0 null 0 -339.74 4.68039 null null null O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)[O-])O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OS(=O)(=O)[O-] VRMSCBRLZUCJBX-QXYWQCSFSA-L HMDB10358 792 InChI=1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(35-36(30,31)32)10-11(13)2-4-15(14)16(24)6-7-17(24)33-23-20(27)18(25)19(26)21(34-23)22(28)29/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/p-2/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1 C11289 cpd08149 MNXM36380 3-Chlorosalicylanilide 3-Chlorosalicylanilide C13H9ClNO2 246 ModelSEED -1 1 0 null 0 -6.69 2.09398 null null null O=C(c1cccc(c1[O-])Cl)Nc1ccccc1 GOCQZGNVXYJCIZ-UHFFFAOYSA-M 1475 InChI=1S/C13H10ClNO2/c14-11-8-4-7-10(12(11)16)13(17)15-9-5-2-1-3-6-9/h1-8,16H,(H,15,17)/p-1 C11290 cpd08150 MNXM63563 N-Acetylleucyl-leucyl-methioninal N-Acetylleucyl-leucyl-methioninal C19H35N3O4S 401 ModelSEED 0 1 0 null 0 -108.25 2.3408 null null null CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)CC(C)C)C=O RJWLAIMXRBDUMH-ULQDDVLXSA-N 7209 InChI=1S/C19H35N3O4S/c1-12(2)9-16(20-14(5)24)19(26)22-17(10-13(3)4)18(25)21-15(11-23)7-8-27-6/h11-13,15-17H,7-10H2,1-6H3,(H,20,24)(H,21,25)(H,22,26)/t15-,16-,17-/m0/s1 C11292 cpd08151 MNXM52666 CGA 64251 CGA 64251 C14H15Cl2N3O2 327 ModelSEED 0 1 0 null 0 7.87 2.73943 null null null CC[CH]1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl DWRKFAJEBUWTQM-UHFFFAOYSA-N 4874 InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3 C11293 cpd08152 MNXM724842 CPT-11 CPT-11 C33H38N4O6 586 ModelSEED 0 1 0 null 0 -3.17 5.86877 null null null CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4c(c3Cn1c2=O)CC)OC(=O)N1CC[CH](CC1)[NH+]1CCCCC1.[Cl-] GURKHSYORGJETM-WAQYZQTGSA-N 5971 InChI=1S/C33H38N4O6.ClH/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H/t33-;/m0./s1 cpd08153 MNXM63526 NAc-L4Y-amide NAc-L4Y-amide C35H58N6O7 674 ModelSEED 0 1 0 null 0 -188.57 4.00599 null null null Oc1ccc(cc1)C[CH](C(=O)N)NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C UDNYENJTSAIONB-UHFFFAOYSA-N 7189 InChI=1S/C35H58N6O7/c1-19(2)14-27(37-23(9)42)32(45)39-29(16-21(5)6)34(47)41-30(17-22(7)8)35(48)40-28(15-20(3)4)33(46)38-26(31(36)44)18-24-10-12-25(43)13-11-24/h10-13,19-22,26-30,43H,14-18H2,1-9H3,(H2,36,44)(H,37,42)(H,38,46)(H,39,45)(H,40,48)(H,41,47) C11295 cpd08154 MNXM63527 NAc-L3Y-amide NAc-L3Y-amide C29H47N5O6 561 ModelSEED 0 1 0 null 0 -160.85 3.28233 null null null CC(C[CH](C(=O)N[CH](C(=O)N)Cc1ccc(cc1)O)NC(=O)[CH](NC(=O)[CH](NC(=O)C)CC(C)C)CC(C)C)C BYVOPVHMRPAMSI-UHFFFAOYSA-N 7190 InChI=1S/C29H47N5O6/c1-16(2)12-23(31-19(7)35)27(38)33-25(14-18(5)6)29(40)34-24(13-17(3)4)28(39)32-22(26(30)37)15-20-8-10-21(36)11-9-20/h8-11,16-18,22-25,36H,12-15H2,1-7H3,(H2,30,37)(H,31,35)(H,32,39)(H,33,38)(H,34,40) C11296 cpd08155 MNXM63529 NAc-LLY-amide NAc-LLY-amide C23H36N4O5 448 ModelSEED 0 1 0 null 0 -133.13 2.57578 null null null CC(C[CH](C(=O)N[CH](C(=O)N)Cc1ccc(cc1)O)NC(=O)[CH](NC(=O)C)CC(C)C)C XKHMCCFBVQTJKS-UHFFFAOYSA-N 7192 InChI=1S/C23H36N4O5/c1-13(2)10-19(25-15(5)28)22(31)27-20(11-14(3)4)23(32)26-18(21(24)30)12-16-6-8-17(29)9-7-16/h6-9,13-14,18-20,29H,10-12H2,1-5H3,(H2,24,30)(H,25,28)(H,26,32)(H,27,31) C11297 cpd08156 MNXM63757 f-NLP-ME f-NLP-ME C23H35N3O5 433 ModelSEED 0 1 0 null 0 -128.48 2.27398 null null null CCCC[CH](C(=O)N[CH](C(=O)N[CH](C(=O)OC)Cc1ccccc1)CC(C)C)NC=O CMDJMPUKVKXWBI-UHFFFAOYSA-N 7281 InChI=1S/C23H35N3O5/c1-5-6-12-18(24-15-27)21(28)25-19(13-16(2)3)22(29)26-20(23(30)31-4)14-17-10-8-7-9-11-17/h7-11,15-16,18-20H,5-6,12-14H2,1-4H3,(H,24,27)(H,25,28)(H,26,29) C11298 cpd08157 MNXM680785 Mikamycin A Mikamycin A C28H35N3O7 525 ModelSEED 0 1 0 null 0 -93.19 2.75422 null null null O=C1NC/C=C/C(=C/[C@@H](O)CC(=O)Cc2nc(C(=O)N3C(=CCC3)C(=O)O[C@@H]([C@@H](/C=C/1)C)C(C)C)co2)/C DAIKHDNSXMZDCU-FQTGFAPKSA-N 9997;46395 InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,26-/m1/s1 C11299 cpd08158 MNXM82478 Soraphen A Soraphen A C29H44O8 520 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1/C=C/[C@H](C)[C@@H]2O[C@](O)([C@H](C)C(=O)O[C@@H](CCCC[C@@H]1OC)c1ccccc1)[C@@H]([C@H]([C@@H]2C)O)OC WPMGNXPRKGXGBO-OFQQMTDKSA-N 9200;45464 InChI=1S/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3/b17-16+/t18-,19-,20+,22-,23-,24+,25-,26-,27+,29+/m0/s1 C11300 cpd08159 MNXM4834 Sulfoglycolithocholate Sulfoglycolithocholate C26H41NO7S 511 ModelSEED -2 1 0 null 0 -231.39 7.25806 null null null O=C(NCC(=O)[O-])CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)OS(=O)(=O)[O-])C FHXBAFXQVZOILS-OETIFKLTSA-L HMDB62801 132924;60007;9347 InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/p-2/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1 C11301 HC02197 GLYCOLITHOCHOLATE-3-SULFATES cpd08160 MNXM81316 S-Octyl GSH S-Octyl GSH C18H32N3O6S 418 ModelSEED -1 1 0 null 0 -203.75 1.82989 null null null CCCCCCCCSC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] MJWCZWAVSJZQNL-KBPBESRZSA-M 42937 InChI=1S/C18H33N3O6S/c1-2-3-4-5-6-7-10-28-12-14(17(25)20-11-16(23)24)21-15(22)9-8-13(19)18(26)27/h13-14H,2-12,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/p-1/t13-,14-/m0/s1 C11302 cpd08161 MNXM81286 S-Decyl GSH S-Decyl GSH C20H36N3O6S 446 ModelSEED -1 1 0 null 0 -200.51 1.92835 null null null CCCCCCCCCCSC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] XAAOGZMKEJNHLW-HOTGVXAUSA-M 8955 InChI=1S/C20H37N3O6S/c1-2-3-4-5-6-7-8-9-12-30-14-16(19(27)22-13-18(25)26)23-17(24)11-10-15(21)20(28)29/h15-16H,2-14,21H2,1H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/p-1/t15-,16-/m0/s1 C11303 cpd08162 MNXM81247 S-(PGA1)-glutathione S-(PGA1)-glutathione C30H47N3O10S 641 ModelSEED -2 1 0 null 0 -305.21 2.21847 null null null CCCCC[C@@H](/C=C/[C@H]1[CH](SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])CC(=O)[CH]1CCCCCCC(=O)[O-])O HXBAELAEMDXAJM-OTMUHFDOSA-L HMDB13061 8937 InChI=1S/C30H49N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h12-13,19-23,25,34H,2-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-2/b13-12+/t19-,20?,21+,22-,23-,25?/m0/s1 C11304 C11304 cpd08163 MNXM150343 Triphenyltetrazolium chloride Triphenyltetrazolium chloride Cl 35 ModelSEED -1 1 0 null 0 10000000 10000000 null null null c1ccc(cc1)c1nn([n+](n1)c1ccccc1)c1ccccc1.Cl PKDBCJSWQUOKDO-UHFFFAOYSA-M 78019 InChI=1S/C19H15N4.ClH/c1-4-10-16(11-5-1)19-20-22(17-12-6-2-7-13-17)23(21-19)18-14-8-3-9-15-18;/h1-15H;1H/q+1;/p-1 C11305 cpd08164 MNXM40103 Acetylleucyl-leucyl-norleucinal Acetylleucyl-leucyl-norleucinal C20H37N3O4 383 ModelSEED 0 1 0 null 0 -115.4 2.23632 null null null CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)CC(C)C)C=O FMYKJLXRRQTBOR-BZSNNMDCSA-N 2423 InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1 C11306 cpd08165 MNXM94653 Cetylpyridinium chloride Cetylpyridinium chloride Cl 35 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC[n+]1ccccc1.O.[Cl-] NFCRBQADEGXVDL-UHFFFAOYSA-N InChI=1S/C21H38N.ClH.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H;1H2/q+1;; cpd08166 MNXM46720 Chymostatin Chymostatin C31H41N7O6 607 ModelSEED 0 1 0 null 0 -94.68 4.17058 null null null O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([CH]1CCNC(=[NH2+])N1)NC(=O)N[C@H](C(=O)[O-])Cc1ccccc1)CC(C)C)Cc1ccccc1 MRXDGVXSWIXTQL-LROMGURASA-N 41470;3691 InChI=1S/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/t22-,23-,24-,25-,26-/m0/s1 C11308 cpd08167 MNXM45207 Calcimycin Calcimycin C29H36N3O6 522 ModelSEED -1 1 0 null 0 -103.07 4.83739 null null null CNc1ccc2c(c1C(=O)[O-])nc(o2)C[C@@H]1OC2(CC[C@@H]1C)O[C@@H]([C@@H](C[C@H]2C)C)[CH](C(=O)c1ccc[nH]1)C HIYAVKIYRIFSCZ-CVXKHCKVSA-M 3305 InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/p-1/t15-,16+,17+,18?,22-,27-,29?/m0/s1 C11309 cpd08168 MNXM19713 Cyperquat Cyperquat C12H12N 170 ModelSEED 1 1 0 null 0 85.04 1.63862 null null null C[n+]1ccc(cc1)c1ccccc1 FMGYKKMPNATWHP-UHFFFAOYSA-N 641 InChI=1S/C12H12N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3/q+1 C11310 cpd08169 MNXM65489 Oligomycin A Oligomycin A C45H74O11 790 ModelSEED 0 1 0 null 0 -284.99 4.63304 null null null CC[C@@H]1/C=C/C=C/C[C@H](C)[C@@H](O)[C@](C)(O)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@@H]([C@H]([C@@H](/C=C/C(=O)O[C@H]2[C@H]([C@@H](CC1)O[C@@]1(CC[C@H]([C@H](O1)C[C@@H](O)C)C)[C@@H]2C)C)C)O)C MNULEGDCPYONBU-WMBHJXFZSA-N 28285;25674;7750 InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m1/s1 C11311 cpd08170 MNXM65490 Oligomycin B Oligomycin B C45H72O12 804 ModelSEED 0 1 0 null 0 -318.27 4.62248 null null null CC[C@@H]1/C=C/C=C/C[C@H](C)[C@@H](O)[C@](C)(O)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@@H]([C@H]([C@@H](/C=C/C(=O)O[C@H]2[C@H]([C@@H](CC1)O[C@]1(O[C@H](C[C@@H](O)C)[C@@H](CC1=O)C)[C@@H]2C)C)C)O)C QPRQJOHKNJIMGN-UXAQBZNTSA-N 7751 InChI=1S/C45H72O12/c1-12-33-17-15-13-14-16-25(3)42(52)44(11,54)43(53)31(9)40(51)30(8)39(50)29(7)38(49)24(2)18-21-37(48)55-41-28(6)34(20-19-33)56-45(32(41)10)36(47)22-26(4)35(57-45)23-27(5)46/h13-15,17-18,21,24-35,38,40-42,46,49,51-52,54H,12,16,19-20,22-23H2,1-11H3/b14-13+,17-15+,21-18+/t24-,25+,26-,27+,28+,29-,30-,31-,32-,33-,34-,35-,38+,40+,41+,42-,44+,45+/m1/s1 C11312 cpd08171 MNXM65491 Oligomycin C Oligomycin C C45H74O10 774 ModelSEED 0 1 0 null 0 -245.53 4.661 null null null CC[C@@H]1/C=C/C=C/C[C@H](C)[C@@H](O)[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@@H]([C@H]([C@@H](/C=C/C(=O)O[C@H]2[C@H]([C@@H](CC1)O[C@@]1(CC[C@H]([C@H](O1)C[C@@H](O)C)C)[C@@H]2C)C)C)O)C CMMLZMMKTYEOKV-JEKNLLRFSA-N 7752 InChI=1S/C45H74O10/c1-12-35-17-15-13-14-16-26(3)39(48)30(7)41(50)32(9)43(52)33(10)42(51)31(8)40(49)27(4)18-21-38(47)53-44-29(6)36(20-19-35)54-45(34(44)11)23-22-25(2)37(55-45)24-28(5)46/h13-15,17-18,21,25-37,39-40,43-44,46,48-49,52H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26+,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,39-,40+,43-,44+,45-/m1/s1 C11313 cpd08172 MNXM65492 Rutamycin Rutamycin C44H72O11 776 ModelSEED 0 1 0 null 0 -283 4.58338 null null null CC[C@@H]1/C=C/C=C/C[C@H](C)[C@@H](O)[C@](C)(O)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@@H]([C@H]([C@@H](/C=C/C(=O)O[C@H]2[C@H]([C@@H](CC1)O[C@@]1(CC[C@H]([C@H](O1)C[C@@H](O)C)C)C2)C)C)O)C LVWVMRBMGDJZLM-WXPRFNGZSA-N 7753 InChI=1S/C44H72O11/c1-11-33-16-14-12-13-15-27(4)41(50)43(10,52)42(51)32(9)40(49)31(8)39(48)30(7)38(47)26(3)17-20-37(46)53-36-24-44(54-34(19-18-33)29(36)6)22-21-25(2)35(55-44)23-28(5)45/h12-14,16-17,20,25-36,38,40-41,45,47,49-50,52H,11,15,18-19,21-24H2,1-10H3/b13-12+,16-14+,20-17+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41-,43+,44-/m1/s1 C11314 cpd08173 MNXM81235 S-(p-Azidophenacyl)glutathione S-(p-Azidophenacyl)glutathione C18H22N6O7S 466 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [N-]=[N+]=Nc1ccc(cc1)C(=O)CSC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] POHHFIIXXRDDJW-STQMWFEESA-M 8932 InChI=1S/C18H22N6O7S/c19-12(18(30)31)5-6-15(26)22-13(17(29)21-7-16(27)28)8-32-9-14(25)10-1-3-11(4-2-10)23-24-20/h1-4,12-13H,5-9,19H2,(H,21,29)(H,22,26)(H,27,28)(H,30,31)/p-1/t12-,13-/m0/s1 C11315 cpd08174 MNXM84008 Tetraphenylarsonium Tetraphenylarsonium C24H20As 383 ModelSEED 1 1 0 null 0 10000000 10000000 null null null c1ccc(cc1)[As](c1ccccc1)(c1ccccc1)c1ccccc1 PJMJFVQKDBRMIP-UHFFFAOYSA-N 9501 InChI=1S/C24H20As/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1 C11316 cpd08175 MNXM48730 DAMGO DAMGO C26H36N5O6 514 ModelSEED 1 1 0 null 0 -122.89 3.03489 null null null OCCNC(=O)[C@@H](N(C(=O)CNC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])C)C)Cc1ccccc1 HPZJMUBDEAMBFI-WTNAPCKOSA-O 272 InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/p+1/t17-,21+,22+/m1/s1 C11318 cpd08176 MNXM35119 3,5-Dinitrosalicylic acid 3,5-Dinitrosalicylic acid C7H2N2O7 226 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=N(=O)c1cc(C(=O)[O-])c(c(c1)N(=O)=O)[O-] LWFUFLREGJMOIZ-UHFFFAOYSA-L 53648;1409 InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)/p-2 C11319 cpd08177 MNXM155057 D-Ornithine hydrochloride D-Ornithine hydrochloride C5H11N2O2 131 ModelSEED -1 1 0 null 0 -69.08 0.737125 null null null [O-]C(=O)[C@H]([NH3+])CCC[NH3+].Cl GGTYBZJRPHEQDG-PGMHMLKASA-N 4221 InChI=1S/C5H12N2O2.ClH/c6-3-1-2-4(7)5(8)9;/h4H,1-3,6-7H2,(H,8,9);1H/t4-;/m1./s1 C11320 cpd08178 MNXM46255 CHAPS CHAPS C32H58N2O7S 614 ModelSEED 0 1 0 null 0 -175.023 7.47081 null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCC[N+](CCCS(=O)(=O)[O-])(C)C)C)C)O)C UMCMPZBLKLEWAF-BCTGSCMUSA-N 1418 InChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 C11321 CPD0-1088 cpd08179 MNXM37120 4,5,6,7-Tetrachloro-2-trifluoromethylbenzimidazole 4,5,6,7-Tetrachloro-2-trifluoromethylbenzimidazole C8HCl4F3N2 322 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1c(Cl)c(Cl)c(c2c1nc([nH]2)C(F)(F)F)Cl QLKDMIUEWFNEPV-UHFFFAOYSA-N 1744 InChI=1S/C8HCl4F3N2/c9-1-2(10)4(12)6-5(3(1)11)16-7(17-6)8(13,14)15/h(H,16,17) C11322 cpd08180 MNXM46668 Chromotropic acid Chromotropic acid C10H6O8S2 318 ModelSEED -2 1 0 null 0 -283.034 2.75058 null null null Oc1cc(cc2c1c(O)cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-] HLVXFWDLRHCZEI-UHFFFAOYSA-L 1751 InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)/p-2 C11323 cpd08181 MNXM38500 6-(3,3-DMA)chrysin 6-(3,3-DMA)chrysin C20H18O4 322 ModelSEED 0 1 0 null 0 -43.72 2.37096 null null null CC(=CCc1c(=[O+])cc2c(c1[O-])c([O-])cc(o2)c1ccccc1)C SIXNWJHCSFYZBN-UHFFFAOYSA-M 2161 InChI=1S/C20H18O4/c1-12(2)8-9-14-15(21)10-18-19(20(14)23)16(22)11-17(24-18)13-6-4-3-5-7-13/h3-8,10-11,21,23H,9H2,1-2H3/p-1 C11324 cpd08182 MNXM723537 8-(3,3-DMA)chrysin 8-(3,3-DMA)chrysin C20H18O4 322 ModelSEED 0 1 0 null 0 -43.72 2.37096 null null null CC(=CCc1c(=[O+])cc(c2c1oc(cc2[O-])c1ccccc1)[O-])C WVBTWALEDCJRKA-UHFFFAOYSA-M 2305 InChI=1S/C20H18O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10-11,21-22H,9H2,1-2H3/p-1 C11325 cpd08183 MNXM39264 ANS ANS C16H12NO3S 298 ModelSEED -1 1 0 null 0 -38.2215 2.75096 null null null [O-]S(=O)(=O)c1cccc2c1c(ccc2)Nc1ccccc1 FWEOQOXTVHGIFQ-UHFFFAOYSA-M HMDB61854 39708;2309;39697 InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)/p-1 C11326 CPD-13245 cpd08184 MNXM35440 2-Pyridyl hydroxymethane sulfonic acid 2-Pyridyl hydroxymethane sulfonic acid C6H6NO4S 188 ModelSEED -1 1 0 null 0 -97.5725 1.63236 null null null [O-]S(=O)(=O)COc1ccccn1 ABQCCSJVPWLMPL-UHFFFAOYSA-M 1274 InChI=1S/C6H7NO4S/c8-12(9,10)5-11-6-3-1-2-4-7-6/h1-4H,5H2,(H,8,9,10)/p-1 C11327 cpd08185 MNXM59976 Leucyl-leucyl-norleucine Leucyl-leucyl-norleucine C18H35N3O4 357 ModelSEED 0 1 0 null 0 -138.5 1.67351 null null null CCCC[CH](C(=O)[O-])NC(=O)[CH](NC(=O)[C@H](CC(C)C)[NH3+])CC(C)C YBCFQECBCPDLII-NFOMZHRRSA-N 6419 InChI=1S/C18H35N3O4/c1-6-7-8-14(18(24)25)20-17(23)15(10-12(4)5)21-16(22)13(19)9-11(2)3/h11-15H,6-10,19H2,1-5H3,(H,20,23)(H,21,22)(H,24,25)/t13-,14?,15?/m0/s1 C11328 cpd08186 MNXM63423 NAc-AAA-ME NAc-AAA-ME C12H21N3O5 287 ModelSEED 0 1 0 null 0 -174.91 2.11053 null null null COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)C)C FKSWBCPVKXRWMC-FXQIFTODSA-N 7161 InChI=1S/C12H21N3O5/c1-6(13-9(4)16)10(17)14-7(2)11(18)15-8(3)12(19)20-5/h6-8H,1-5H3,(H,13,16)(H,14,17)(H,15,18)/t6-,7-,8-/m0/s1 C11329 cpd08187 MNXM63528 NAc-LLY NAc-LLY C23H34N3O6 448 ModelSEED -1 1 0 null 0 -175.57 2.33728 null null null CC(C[CH](C(=O)N[CH](C(=O)[O-])Cc1ccc(cc1)O)NC(=O)[CH](NC(=O)C)CC(C)C)C UOLJNXIDIXAGKF-UHFFFAOYSA-M 7191 InChI=1S/C23H35N3O6/c1-13(2)10-18(24-15(5)27)21(29)25-19(11-14(3)4)22(30)26-20(23(31)32)12-16-6-8-17(28)9-7-16/h6-9,13-14,18-20,28H,10-12H2,1-5H3,(H,24,27)(H,25,29)(H,26,30)(H,31,32)/p-1 C11330 cpd08188 MNXM59943 LLY LLY C21H33N3O5 407 ModelSEED 0 1 0 null 0 -145.97 1.81679 null null null CC(C[C@@H](C(=O)N[C@H](C(=O)[O-])Cc1ccc(cc1)O)NC(=O)[C@H](CC(C)C)[NH3+])C UCNNZELZXFXXJQ-BZSNNMDCSA-N 6415 InChI=1S/C21H33N3O5/c1-12(2)9-16(22)19(26)23-17(10-13(3)4)20(27)24-18(21(28)29)11-14-5-7-15(25)8-6-14/h5-8,12-13,16-18,25H,9-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1 C11331 cpd08189 MNXM157161 Leucyl-leucine Leucyl-leucine C12H24N2O3 244 ModelSEED 0 1 0 null 0 -112.59 1.03196 null null null CC(C[CH](C(=O)N[CH](C(=O)[O-])CC(C)C)[NH3+])C LCPYQJIKPJDLLB-UHFFFAOYSA-N HMDB28933 6418;73531 InChI=1S/C12H24N2O3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17) C11332 leuleu L-LEUCYL-L-LEUCINE cpd08190 MNXM63530 N-Acetyl-leucyl-leucine N-Acetyl-leucyl-leucine C14H25N2O4 285 ModelSEED -1 1 0 null 0 -142.19 1.54585 null null null CC(C[CH](C(=O)N[CH](C(=O)[O-])CC(C)C)NC(=O)C)C SQGBTKIDTKOYMS-UHFFFAOYSA-M 7193 InChI=1S/C14H26N2O4/c1-8(2)6-11(15-10(5)17)13(18)16-12(14(19)20)7-9(3)4/h8-9,11-12H,6-7H2,1-5H3,(H,15,17)(H,16,18)(H,19,20)/p-1 C11333 cpd08191 MNXM95896 Tetramethylammonium chloride Tetramethylammonium chloride Cl 35 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C[N+](C)(C)C.Cl OKIZCWYLBDKLSU-UHFFFAOYSA-N InChI=1S/C4H12N.ClH/c1-5(2,3)4;/h1-4H3;1H/q+1; cpd08192 MNXM157817 Mersalyl acid Mersalyl acid C13H16HgNO6 483 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[Hg]C[CH](CNC(=O)c1ccccc1OCC(=O)[O-])OC HQRSUIDICNOLPX-UHFFFAOYSA-M 6771 InChI=1S/C13H16NO5.Hg.H2O/c1-9(18-2)7-14-13(17)10-5-3-4-6-11(10)19-8-12(15)16;;/h3-6,9H,1,7-8H2,2H3,(H,14,17)(H,15,16);;1H2/q;+1;/p-1 C11336 CPD0-1313 cpd08193 MNXM161521 Tetramisole hydrochloride Tetramisole hydrochloride C11H12N2S 204 ModelSEED 0 1 0 null 0 79.97 2.00682 null null null C1CN2C(=N[CH](C2)c2ccccc2)S1.[Cl-] LAZPBGZRMVRFKY-UHFFFAOYSA-N 9496 InChI=1S/C11H12N2S.ClH/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10;/h1-5,10H,6-8H2;1H C11337 cpd08194 MNXM10829 Bornyl acetate Bornyl acetate C12H20O2 196 ModelSEED 0 1 0 null 0 -80.7 6.18824 null null null CC(=O)O[C@H]1C[CH]2C(C1(C)CC2)(C)C KGEKLUUHTZCSIP-YZRBJQDESA-N 3151 InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9?,10-,12?/m0/s1 C11338 cpd08195 MNXM491526 Antimycin A1 Antimycin A1 C28H40N2O9 548 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCC[CH]1C(=O)O[CH](C)[CH](C(=O)O[CH]([CH]1OC(=O)CC(C)C)C)NC(=O)c1cccc(c1O)NC=O UIFFUZWRFRDZJC-UHFFFAOYSA-N InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34) C11339 cpd08196 MNXM51206 Antimony potassium tartrate Antimony potassium tartrate C8H4O12Sb2 536 ModelSEED 2 1 0 null 0 10000000 10000000 null null null O=C1O[Sb]2O[CH]1[CH](O[Sb]1OC(=O)[CH]([CH](O2)C(=O)[O-])O1)C(=O)[O-].O.O.O.[K].[K] WBTCZEPSIIFINA-UHFFFAOYSA-J 2761 InChI=1S/2C4H4O6.2K.3H2O.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;;;;/h2*1-2H,(H,7,8)(H,9,10);;;3*1H2;;/q2*-2;2*+1;;;;2*+3/p-4 C11340 cpd08197 MNXM44156 N-Acetylphenylalanine beta-naphthyl ester N-Acetylphenylalanine beta-naphthyl ester C21H19NO3 333 ModelSEED 0 1 0 null 0 -31.439 2.71526 null null null CC(=O)N[CH](C(=O)Oc1ccc2c(c1)cccc2)Cc1ccccc1 BBXRRTJNJCPGBU-UHFFFAOYSA-N 7219 InChI=1S/C21H19NO3/c1-15(23)22-20(13-16-7-3-2-4-8-16)21(24)25-19-12-11-17-9-5-6-10-18(17)14-19/h2-12,14,20H,13H2,1H3,(H,22,23) C11341 cpd08198 MNXM66097 Oxolinic acid Oxolinic acid C13H10NO5 260 ModelSEED -1 1 0 null 0 -110.7 3.24414 null null null CCn1cc(C(=O)[O-])c(=O)c2c1cc1OCOc1c2 KYGZCKSPAKDVKC-UHFFFAOYSA-M 138856;44731;7848;59066 InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)/p-1 C11342 cpd08199 MNXM81415 Salicylhydroxamic acid Salicylhydroxamic acid C7H7NO3 153 ModelSEED 0 1 0 null 0 -83.13 1.11997 null null null ONC(=O)c1ccccc1O HBROZNQEVUILML-UHFFFAOYSA-N 45615;9007 InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10) C11343 CPD-6543 cpd08200 MNXM61811 tert-Butyl methyl ether tert-Butyl methyl ether C5H12O 88 ModelSEED 0 1 0 null 0 -30.68 0.667356 null null null COC(C)(C)C BZLVMXJERCGZMT-UHFFFAOYSA-N 27642;25261;59027;6860 InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3 C11344 CPD-19011 cpd08201 MNXM32092 Triazolealanine Triazolealanine C5H8N4O2 156 ModelSEED 0 1 0 null 0 -49.92 1.41613 null null null [O-]C(=O)[CH]([NH3+])Cc1nnc[nH]1 CAPORZWUTKSILW-UHFFFAOYSA-N 9675 InChI=1S/C5H8N4O2/c6-3(5(10)11)1-4-7-2-8-9-4/h2-3H,1,6H2,(H,10,11)(H,7,8,9) C11345 CPD-19543 cpd08202 MNXM33558 16alpha,17beta-Estriol 17-(beta-D-glucuronide) 16alpha,17beta-Estriol 17-(beta-D-glucuronide) C24H31O9 463 ModelSEED -1 1 0 null 0 -265.08 4.64847 null null null O[C@@H]1C[C@@H]2[C@]([C@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O CZGFLAQOJPXVRV-FLVROIOLSA-M HMDB10354 772 InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23+,24+/m1/s1 C11346 cpd08203 MNXM81311 S-Methyl GSH S-Methyl GSH C11H18N3O6S 320 ModelSEED -1 1 0 null 0 -215.09 1.59345 null null null CSC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] QTQDDTSVRVWHMO-BQBZGAKWSA-M 42912 InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-1/t6-,7-/m0/s1 C11347 S-METHYLGLUTATHIONE cpd08204 MNXM1609 (S)-1-Phenylethanol (S)-1-Phenylethanol C8H10O 122 ModelSEED 0 1 0 null 0 -8.47 0.80823 null null null C[C@@H](c1ccccc1)O WAPNOHKVXSQRPX-ZETCQYMHSA-N 16346;11025;18726;370;45616;35670;45612;45839 InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1 C11348 CPD-10595;S-1-PHENYLETHANOL cpd08205 MNXM30170 (+)-trans-alpha-Irone (+)-trans-alpha-Irone C14H22O 206 ModelSEED 0 1 0 null 0 17.59 1.12348 null null null CC(=O)/C=C/[C@H]1C(=CC[C@@H](C1(C)C)C)C JZQOJFLIJNRDHK-SXDPYWSBSA-N 62 InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+/t11-,13-/m0/s1 C11350 cpd08206 MNXM5430 N1-Amidinostreptamine 6-phosphate N1-Amidinostreptamine 6-phosphate C7H18N4O7P 301 ModelSEED 1 1 0 null 0 -350.07 2.04576 null null null null YFFQDNQRUIYSNO-FUHDGFEASA-N 134496;28399;19182;806 InChI=1S/C7H17N4O7P/c8-1-3(12)2(11-7(9)10)6(5(14)4(1)13)18-19(15,16)17/h1-6,12-14H,8H2,(H4,9,10,11)(H2,15,16,17)/t1-,2+,3-,4+,5-,6-/m0/s1 C11351 CPD-12064 cpd08207 MNXM5548 5,6-Dichloro-1,3-cyclohexadiene 5,6-Dichloro-1,3-cyclohexadiene C6H6Cl2 148 ModelSEED 0 1 0 null 0 20.22 1.81728 null null null Cl[CH]1C=CC=C[CH]1Cl JUIXSAKXHQVSIM-UHFFFAOYSA-N 1997 InChI=1S/C6H6Cl2/c7-5-3-1-2-4-6(5)8/h1-6H C11352 cpd08208 MNXM8064 2-Hydroxy-3-chloropenta-2,4-dienoate 2-Hydroxy-3-chloropenta-2,4-dienoate C5H4ClO3 147 ModelSEED -1 1 0 null 0 -87.28 1.10286 null null null C/C=C(/C(=O)C(=O)[O-])\Cl XZOBUTBZRFDQBU-ARJAWSKDSA-M 1121 InChI=1S/C5H5ClO3/c1-2-3(6)4(7)5(8)9/h2,7H,1H2,(H,8,9)/p-1/b4-3- C11353 cpd08209 MNXM145883 2hchd 2-Hydroxy-cis-hex-2,4-dienoate C6H7O3 127 ModelSEED -1 1 0 null 0 -80.52 0.977523 null null null [O-]C(=O)C(=O)/C=C/CC VPGPQVKJUYKKNN-AWYLAFAOSA-M 1142 InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/p-1/b3-2-,5-4+ C11354 2hchd cpd08210 MNXM1458 4adcho ADC C10H10NO5 224 ModelSEED -1 1 0 null 0 -134.24 1.41528 null null null [NH3+][C@@H]1C=CC(=C[C@H]1OC(=C)C(=O)[O-])C(=O)[O-] OIUJHGOLFKDBSU-HTQZYQBOSA-M 18198;1943;35181;11956;35180;58406 InChI=1S/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-1/t7-,8-/m1/s1 C11355 4adcho 4-AMINO-4-DEOXYCHORISMATE cpd08211 MNXM2473 tcggrpp trans,trans,cis-Geranylgeranyl diphosphate C20H34O7P2 448 ModelSEED -2 1 0 null 0 -354.91 2.03365 null null null C/C(=C\CC/C(=C\COP(=O)(OP(=O)(O)[O-])[O-])/C)/CC/C=C(/CCC=C(C)C)\C OINNEUNVOZHBOX-KWBDAJKESA-K HMDB60108 10698;62639 InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13+,20-15- C11356 CPD0-1028 cpd08213 MNXM169467 (-)-Anaferine (-)-Anaferine C13H24N2O 224 ModelSEED 0 1 0 null 0 22.32 2.29925 null null null O=C(C[C@H]1CCCC[NH2+]1)C[C@H]1CCCC[NH2+]1 JFMCQBGTUJUOAB-VXGBXAGGSA-P 75 InChI=1S/C13H24N2O/c16-13(9-11-5-1-3-7-14-11)10-12-6-2-4-8-15-12/h11-12,14-15H,1-10H2/p+2/t11-,12-/m1/s1 C11358 cpd08215 MNXM169450 (+)-Nornicotine (+)-Nornicotine C9H12N2 148 ModelSEED 0 1 0 null 0 68.32 1.68092 null null null C1CC[C@@H]([NH2+]1)c1cccnc1 MYKUKUCHPMASKF-SECBINFHSA-O 37 InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2/p+1/t9-/m1/s1 C11360 cpd08216 MNXM63564 N-Acetylleukotriene E4 N-Acetylleukotriene E4 C25H37NO6S 479 ModelSEED -2 1 0 null 0 -115.85 2.52279 null null null CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)[O-])O)SC[CH](C(=O)[O-])NC(=O)C BGGYAYMMFYBWEX-PJEAHERNSA-L HMDB05084 7210 InChI=1S/C25H39NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-23(22(28)16-15-18-24(29)30)33-19-21(25(31)32)26-20(2)27/h7-8,10-14,17,21-23,28H,3-6,9,15-16,18-19H2,1-2H3,(H,26,27)(H,29,30)(H,31,32)/p-2/b8-7-,11-10-,13-12+,17-14+/t21?,22-,23+/m0/s1 C11361 CE4936 cpd08217 MNXM44654 BQ 485 BQ 485 C35H43N6O5 627 ModelSEED -1 1 0 null 0 -19.64 4.16439 null null null CC(C[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])Cc1c[nH]c2c1cccc2)Cc1c[nH]c2c1cccc2)NC(=O)N1CCCCCC1)C ZBJNAHVLKNFOPP-OJDZSJEKSA-M 2966 InChI=1S/C35H44N6O5/c1-22(2)17-29(40-35(46)41-15-9-3-4-10-16-41)32(42)38-30(18-23-20-36-27-13-7-5-11-25(23)27)33(43)39-31(34(44)45)19-24-21-37-28-14-8-6-12-26(24)28/h5-8,11-14,20-22,29-31,36-37H,3-4,9-10,15-19H2,1-2H3,(H,38,42)(H,39,43)(H,40,46)(H,44,45)/p-1/t29-,30+,31+/m0/s1 C11362 cpd08218 MNXM119898 Sulfobromophthalein Sulfobromophthalein C20H8Br4O10S2 792 ModelSEED -2 1 0 null 0 -273.265 6.36316 null null null Brc1c(Br)c(Br)c2c(c1Br)C(=O)OC2(c1ccc(c(c1)S(=O)(=O)[O-])O)c1ccc(c(c1)S(=O)(=O)[O-])O OHTXTCNTQJFRIG-UHFFFAOYSA-L 47274;63832;63836 InChI=1S/C20H10Br4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33)/p-2 C11363 cpd08219 MNXM47766 CPT-11 carboxylate form CPT-11 carboxylate form C33H39N4O7 603 ModelSEED -1 1 0 null 0 -68.38 4.57155 null null null CCC(c1cc2c3nc4ccc(cc4c(c3Cn2c(=O)c1CO)CC)OC(=O)N1CC[CH](CC1)[NH+]1CCCCC1)(C(=O)[O-])O DCYPPLWVDXGNOW-XIFFEERXSA-N 3284 InChI=1S/C33H40N4O7/c1-3-22-23-16-21(44-32(42)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26(25(19-38)30(37)39)33(43,4-2)31(40)41/h8-9,16-17,20,38,43H,3-7,10-15,18-19H2,1-2H3,(H,40,41)/t33-/m0/s1 C11365 cpd08220 MNXM82304 SN-38 carboxylate form SN-38 carboxylate form C22H21N2O6 409 ModelSEED -1 1 0 null 0 -97.94 3.61524 null null null CCC(c1cc2c3nc4ccc(cc4c(c3Cn2c(=O)c1CO)CC)O)(C(=O)[O-])O IRKZFHZUIBLGKU-QFIPXVFZSA-M 8989 InChI=1S/C22H22N2O6/c1-3-12-13-7-11(26)5-6-17(13)23-19-14(12)9-24-18(19)8-16(15(10-25)20(24)27)22(30,4-2)21(28)29/h5-8,25-26,30H,3-4,9-10H2,1-2H3,(H,28,29)/p-1/t22-/m0/s1 C11366 cpd08221 MNXM156454 Gsh-prostaglandin A1 Gsh-prostaglandin A1 C30H46N3O10S 640 ModelSEED -3 1 0 null 0 -288.224 2.36229 null null null CCCCC[C@@H](/C=C/[C@H]1[CH](SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])CC(=O)[C@@H]1CCCCCCC(=O)[O-])O MZFPLZIEMXJRPW-YOSZFRDTSA-N 5548 InChI=1S/C20H32O4.C10H17N3O6S/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24;11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h12-18,21H,2-11H2,1H3,(H,23,24);5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/b14-12+;/t16-,17-,18+;5-,6-/m00/s1 C11367 cpd08222 MNXM55675 Grepafloxacin Grepafloxacin C19H21FN3O3 358 ModelSEED -1 1 0 null 0 -18.31 3.28556 null null null Fc1c(cc2c(c1C)c(=O)c(cn2C1CC1)C(=O)[O-])N1CC[NH2+][CH](C1)C AIJTTZAVMXIJGM-UHFFFAOYSA-N HMDB14509 5543 InChI=1S/C19H22FN3O3/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26) C11368 cpd08223 MNXM53561 Fluo-3 Fluo-3 C36H26Cl2N2O13 764 ModelSEED -4 1 0 null 0 -286.97 4.90863 null null null [O-]C(=O)CN(c1ccc(cc1OCCOc1cc(C)ccc1N(CC(=O)[O-])CC(=O)[O-])c1c2cc(Cl)c(=O)cc2oc2c1cc(Cl)c(c2)[O-])CC(=O)[O-] OZLGRUXZXMRXGP-UHFFFAOYSA-I 5107 InChI=1S/C36H30Cl2N2O13/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)/p-5 C11369 cpd08224 MNXM63748 N-Ethylmaleimide-S-glutathione N-Ethylmaleimide-S-glutathione C16H21N4O8S 429 ModelSEED -1 1 0 null 0 -246.78 2.14066 null null null O=C(N[C@H](C(=O)NCC(=O)[O-])CSCCN1C(=O)C=CC1=O)CC[C@@H](C(=O)[O-])[NH3+] VQDKPBCISILESC-UWVGGRQHSA-M 7270 InChI=1S/C16H22N4O8S/c17-9(16(27)28)1-2-11(21)19-10(15(26)18-7-14(24)25)8-29-6-5-20-12(22)3-4-13(20)23/h3-4,9-10H,1-2,5-8,17H2,(H,18,26)(H,19,21)(H,24,25)(H,27,28)/p-1/t9-,10-/m0/s1 C11370 cpd08225 MNXM64110 Nafenopin Nafenopin C20H21O3 309 ModelSEED -1 1 0 null 0 -25.22 2.01668 null null null [O-]C(=O)C(Oc1ccc(cc1)[CH]1CCCc2c1cccc2)(C)C XJGBDJOMWKAZJS-UHFFFAOYSA-M 77649 InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)/p-1 C11371 cpd08226 MNXM725772 ZD1694 ZD1694 C21H20N4O6S 456 ModelSEED -2 1 0 null 0 -122.44 2.66205 null null null [O-]C(=O)CC[C@@H](C(=O)[O-])NC(=O)c1ccc(s1)N(Cc1ccc2c(c1)c(=O)[nH]c(n2)C)C IVTVGDXNLFLDRM-HNNXBMFYSA-L 41742;5847 InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/p-2/t15-/m0/s1 C11372 cpd08227 MNXM83559 RS 5139 RS 5139 C21H23N2O5S2 447 ModelSEED -1 1 0 null 0 -88.4 2.36309 null null null [O-]C(=O)CN1C[C@H](SC[C@@H](C1=O)[NH2+][C@H](C(=O)[O-])CCc1ccccc1)c1cccs1 KZVWEOXAPZXAFB-BQFCYCMXSA-M HMDB61721 9436 InChI=1S/C21H24N2O5S2/c24-19(25)12-23-11-18(17-7-4-10-29-17)30-13-16(20(23)26)22-15(21(27)28)9-8-14-5-2-1-3-6-14/h1-7,10,15-16,18,22H,8-9,11-13H2,(H,24,25)(H,27,28)/p-1/t15-,16-,18-/m0/s1 C11373 cpd08228 MNXM725401 GW1843 GW1843 C27H22N4O6 498 ModelSEED -2 1 0 null 0 -113.609 3.69768 null null null [O-]C(=O)CC[C@H](N1Cc2c(C1=O)ccc(c2)NCc1ccc2c(c1)c1c(cc2)nc([nH]c1=O)C)C(=O)[O-] BRVFNEZMTRVUGW-QFIPXVFZSA-L 42335 InChI=1S/C27H24N4O6/c1-14-29-21-7-4-16-3-2-15(10-20(16)24(21)25(34)30-14)12-28-18-5-6-19-17(11-18)13-31(26(19)35)22(27(36)37)8-9-23(32)33/h2-7,10-11,22,28H,8-9,12-13H2,1H3,(H,32,33)(H,36,37)(H,29,30,34)/p-2/t22-/m0/s1 C11374 cpd08229 MNXM82312 SN38 glucuronide carboxylate form SN38 glucuronide carboxylate form C28H28N2O12 584 ModelSEED -2 1 0 null 0 -299.64 3.93794 null null null CCc1c2cc(ccc2nc2c1Cn1c2cc(c(c1=O)CO)C(C(=O)[O-])(CC)O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O QTDOSXMJZIEEDG-CAYKMONMSA-L 8991 InChI=1S/C28H30N2O12/c1-3-12-13-7-11(41-26-22(34)20(32)21(33)23(42-26)25(36)37)5-6-17(13)29-19-14(12)9-30-18(19)8-16(15(10-31)24(30)35)28(40,4-2)27(38)39/h5-8,20-23,26,31-34,40H,3-4,9-10H2,1-2H3,(H,36,37)(H,38,39)/p-2/t20-,21-,22+,23-,26+,28-/m0/s1 C11375 cpd08230 MNXM7773 SN-38G SN-38G C28H27N2O11 567 ModelSEED -1 1 0 null 0 -234.43 5.27568 null null null CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4c(c3Cn1c2=O)CC)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O SSJQVDUAKDRWTA-CAYKMONMSA-M HMDB60511 8990 InChI=1S/C28H28N2O11/c1-3-12-13-7-11(40-26-22(33)20(31)21(32)23(41-26)25(35)36)5-6-17(13)29-19-14(12)9-30-18(19)8-16-15(24(30)34)10-39-27(37)28(16,38)4-2/h5-8,20-23,26,31-33,38H,3-4,9-10H2,1-2H3,(H,35,36)/p-1/t20-,21-,22+,23-,26+,28-/m0/s1 C11376 CPD0-2376 cpd08231 MNXM10680 alpha-N-Acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-D- glucosaminyl-glycoprotein alpha-N-Acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-D- glucosaminyl-glycoprotein C25H40N2O19R 673 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H]1O[C@](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](CO)O[C@H]([C@@H]([C@H]3O)NC(=O)C)O*)[C@@H]([C@H]([C@H]2O)O)O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)[O-])O)O 10311 C11377 cpd08232 MNXM8440 Ubidecarenone Ubidecarenone C59H90O4 862 ModelSEED 0 1 0 null 0 198.68 5.5242 null null null COC1=C(OC)C(=O)[CH](/C(=C\C=C(\CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)/C)/C1=O)C ACTIUHUUMQJHFO-UPTCCGCDSA-N HMDB01072 73663 46245;46241;9854 InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+ C11378 q10 UBIQUINONE-10 cpd08233 MNXM46803 Cinchonidine Cinchonidine C19H23N2O 295 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C=C[C@H]1C[NH+]2CC[CH]1C[C@H]2[C@@H](c1ccnc2c1cccc2)O KMPWYEUPVWOPIM-KODHJQJWSA-O HMDB30282 3703 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/p+1/t13-,14-,18-,19+/m0/s1 C11379 CPD-9835 cpd08234 MNXM42425 Apocynin Apocynin C9H10O3 166 ModelSEED 0 1 0 null 0 -66.31 1.17604 null null null COc1cc(ccc1O)C(=O)C DFYRUELUNQRZTB-UHFFFAOYSA-N 2781 InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3 C11380 cpd08235 MNXM88214 Benzoyltropine Benzoyltropine C15H19NO2 245 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null XQJMXPAEFMWDOZ-UHFFFAOYSA-O 3043;9755 InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/p+1 C10848;C11381 cpd08236 MNXM5342 (+)-3-Carene (+)-3-Carene C10H16 136 ModelSEED 0 1 0 null 0 46.02 2.5206 null null null CC1=CC[C@@H]2[C@H](C1)C2(C)C BQOFWKZOCNGFEC-BDAKNGLRSA-N 7 InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m1/s1 C11382 CPD-8756 cpd08238 MNXM6560 (S)-(-)-Citronellal (S)-(-)-Citronellal C10H18O 154 ModelSEED 0 1 0 null 0 -2.91 0.663637 null null null O=CC[C@H](CCC=C(C)C)C NEHNMFOYXAPHSD-JTQLQIEISA-N 368 InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1 C11384 CPD-7986 cpd08239 MNXM978 Globotetraosylceramide Globotetraosylceramide C45H80N2O24 1032 ModelSEED 0 1 0 null 0 -755.5 6.37566 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2NC(=O)C)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O 18259;12452;12557;21508;21513;24252;36509;5388 C11385 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT cpd08240 MNXM9503 (-)-Citronellol (-)-Citronellol C10H20O 156 ModelSEED 0 1 0 null 0 -12.39 0.695238 null null null OCC[C@H](CCC=C(C)C)C QMVPMAAFGQKVCJ-JTQLQIEISA-N 88 InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m0/s1 C11386 CPD-7980 cpd08241 MNXM164766 (1S,4R)-(-)-Fenchone (1S,4R)-(-)-Fenchone C10H16O 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null LHXDLQBQYFFVNW-UHFFFAOYSA-N HMDB34985 4999 InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3 C09859;C11387 cpd08243 MNXM2054 (+)-Linalool (+)-Linalool C10H18O 154 ModelSEED 0 1 0 null 0 6.08 0.853979 null null null C=C[C@](CCC=C(C)C)(O)C CDOSHBSSFJOMGT-SNVBAGLBSA-N HMDB36101;HMDB36102 98 InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m1/s1 C11389 CPD-8997 cpd08244 MNXM13422 (+)-Menthone (+)-Menthone C10H18O 154 ModelSEED 0 1 0 null 0 -16.75 0.97535 null null null C[C@H]1CC[C@@H](C(=O)C1)C(C)C NFLGAXVYCFJBMK-DTWKUNHWSA-N HMDB35783 31 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1 C11390 CPD-10102 cpd08245 MNXM30072 (S)-(+)-alpha-Phellandrene (S)-(+)-alpha-Phellandrene C10H16 136 ModelSEED 0 1 0 null 0 38.09 1.43718 null null null CC1=CC[C@H](C=C1)C(C)C OGLDWXZKYODSOB-JTQLQIEISA-N HMDB34970 367 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m0/s1 C11391 CPD-18812 cpd08246 MNXM146322 (-)-beta-Phellandrene (-)-beta-Phellandrene C10H16 136 ModelSEED 0 1 0 null 0 63.73 2.51113 null null null CC([C@H]1CCC(=C)C=C1)C LFJQCDVYDGGFCH-SNVBAGLBSA-N HMDB41633;HMDB41634 129;53 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m1/s1 C09877;C11392 CPD-8768;CPD-8769 cpd08247 MNXM3410 (L)-alpha-Terpineol (L)-alpha-Terpineol C10H18O 154 ModelSEED 0 1 0 null 0 -10.79 1.01205 null null null CC1=CC[C@H](CC1)C(O)(C)C WUOACPNHFRMFPN-SECBINFHSA-N HMDB04043;HMDB36086 128;22469;300 InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1 C09902;C11393;C16772 CPD-14023;CPD-4887 cpd08248 MNXM46673 (+)-Chrysanthenone (+)-Chrysanthenone C10H14O 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null IECBDTGWSQNQID-UHFFFAOYSA-N 19;3681 InChI=1S/C10H14O/c1-6-4-5-7-9(11)8(6)10(7,2)3/h4,7-8H,5H2,1-3H3 C09843;C11394 cpd08249 MNXM6487 (4R,6R)-cis-Carveol (4R,6R)-cis-Carveol C10H16O 152 ModelSEED 0 1 0 null 0 9.97 0.981597 null null null CC(=C)[C@@H]1CC=C([C@@H](C1)O)C BAVONGHXFVOKBV-NXEZZACHSA-N HMDB36082 227 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10-/m1/s1 C11395 CPD-10050 cpd08250 MNXM4902 (1R,2R,4R)-Dihydrocarveol (1R,2R,4R)-Dihydrocarveol C10H18O 154 ModelSEED 0 1 0 null 0 -2.17 1.13356 null null null CC(=C)[C@@H]1CC[C@H]([C@@H](C1)O)C KRCZYMFUWVJCLI-OPRDCNLKSA-N HMDB35825 149 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1 C11396 CPD-10027 cpd08251 MNXM4156 (1R,2S,4R)-Neo-dihydrocarveol (1R,2S,4R)-Neo-dihydrocarveol C10H18O 154 ModelSEED 0 1 0 null 0 -2.17 1.13356 null null null CC(=C)[C@@H]1CC[C@H]([C@H](C1)O)C KRCZYMFUWVJCLI-BBBLOLIVSA-N 152 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1 C11397 CPD-10030 cpd08252 MNXM1093 (1R,4R)-Dihydrocarvone (1R,4R)-Dihydrocarvone C10H16O 152 ModelSEED 0 1 0 null 0 4.39 1.05881 null null null CC(=C)[C@@H]1CC[C@H](C(=O)C1)C AZOCECCLWFDTAP-RKDXNWHRSA-N 154 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1 C11398 CPD-10039 cpd08253 MNXM4907 (1S,2S,4R)-Iso-dihydrocarveol (1S,2S,4R)-Iso-dihydrocarveol C10H18O 154 ModelSEED 0 1 0 null 0 -2.17 1.13356 null null null CC(=C)[C@@H]1CC[C@@H]([C@H](C1)O)C KRCZYMFUWVJCLI-AEJSXWLSSA-N 50233;161;50227 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m0/s1 C11399 CPD-10029 cpd08254 MNXM4905 (1S,2R,4R)-Neoiso-dihydrocarveol (1S,2R,4R)-Neoiso-dihydrocarveol C10H18O 154 ModelSEED 0 1 0 null 0 -2.17 1.13356 null null null CC(=C)[C@@H]1CC[C@@H]([C@@H](C1)O)C KRCZYMFUWVJCLI-IVZWLZJFSA-N 50232;156;50230 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m0/s1 C11400 CPD-10031 cpd08255 MNXM1863 (1S,4R)-Iso-dihydrocarvone (1S,4R)-Iso-dihydrocarvone C10H16O 152 ModelSEED 0 1 0 null 0 4.39 1.05881 null null null CC(=C)[C@@H]1CC[C@@H](C(=O)C1)C AZOCECCLWFDTAP-DTWKUNHWSA-N 166 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1 C11401 CPD-10040 cpd08256 MNXM3400 (4R,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone (4R,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone C10H16O2 168 ModelSEED 0 1 0 null 0 -36.51 1.28654 null null null C[C@@H]1CC[C@H](CC(=O)O1)C(=C)C DNWZWUWUDAGNJB-RKDXNWHRSA-N 228 InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1 C11402 CPD-10044 cpd08257 MNXM5372 (3S,6R)-6-Isopropenyl-3-methyl-2-oxo-oxepanone (3S,6R)-6-Isopropenyl-3-methyl-2-oxo-oxepanone C10H16O2 168 ModelSEED 0 1 0 null 0 -36.51 1.28654 null null null CC(=C)[C@@H]1CC[C@@H](C(=O)OC1)C BBKYOZJVRPOMGL-DTWKUNHWSA-N 64231 InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1 C11403 CPD-10068 cpd08258 MNXM163036 (3R)-6-Hydroxy-3-isopropenyl-heptanoate (3R)-6-Hydroxy-3-isopropenyl-heptanoate C10H17O3 185 ModelSEED -1 1 0 null 0 -94.31 0.70094 null null null C[CH](CC[C@@H](C(=C)C)CC(=O)[O-])O NQYDFAGFKCSWGI-YGPZHTELSA-M 204 InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1/t8?,9-/m1/s1 C11404 cpd08259 MNXM3124 (3R)-3-Isopropenyl-6-oxoheptanoate (3R)-3-Isopropenyl-6-oxoheptanoate C10H15O3 183 ModelSEED -1 1 0 null 0 -86.29 0.661524 null null null CC(=O)CC[C@@H](C(=C)C)CC(=O)[O-] NJOIWWRMLFSDTM-SECBINFHSA-M 29001;18560;202;37287 InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/p-1/t9-/m1/s1 C11405 CPD-10053 cpd08260 MNXM8453 (5R)-6-Hydroxy-5-isopropenyl-2-methylhexanoate (5R)-6-Hydroxy-5-isopropenyl-2-methylhexanoate C10H17O3 185 ModelSEED -1 1 0 null 0 -94.31 0.70094 null null null OC[C@H](C(=C)C)CC[CH](C(=O)[O-])C QJXGZJIBSSFJPK-YGPZHTELSA-M 241 InChI=1S/C10H18O3/c1-7(2)9(6-11)5-4-8(3)10(12)13/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1/t8?,9-/m1/s1 C11406 CPD-10071 cpd08261 MNXM13558 (3R)-3-Isopropenyl-6-oxoheptanoyl-CoA (3R)-3-Isopropenyl-6-oxoheptanoyl-CoA C31H47N7O18P3S 930 ModelSEED -3 1 0 null 0 -785.37 3.67038 null null null O=C(NCCSC(=O)C[C@H](C(=C)C)CCC(=O)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O VMTHAXKUEKKCEY-PDQACDDGSA-J 29004;18561;203 InChI=1S/C31H50N7O18P3S/c1-17(2)19(7-6-18(3)39)12-22(41)60-11-10-33-21(40)8-9-34-29(44)26(43)31(4,5)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,19-20,24-26,30,42-43H,1,6-14H2,2-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t19-,20-,24-,25-,26+,30-/m1/s1 C11407 CPD-10054 cpd08262 MNXM4886 (4S,6S)-cis-Carveol (4S,6S)-cis-Carveol C10H16O 152 ModelSEED 0 1 0 null 0 9.97 0.981597 null null null CC(=C)[C@H]1CC=C([C@H](C1)O)C BAVONGHXFVOKBV-UWVGGRQHSA-N HMDB35622 232 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10-/m0/s1 C11408 CPD-10052 cpd08263 MNXM1600 (+)-trans-Carveol (+)-trans-Carveol C10H16O 152 ModelSEED 0 1 0 null 0 9.97 0.981597 null null null CC(=C)[C@H]1CC=C([C@@H](C1)O)C BAVONGHXFVOKBV-VHSXEESVSA-N HMDB03450;HMDB06410;HMDB59608 15388;10753;59;15389;10769;133;18497 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10+/m0/s1 C00964;C11409 CPD-10051;CPD-260 cpd08264 MNXM4904 (1R,2S,4S)- Neoiso-dihydrocarveol (1R,2S,4S)- Neoiso-dihydrocarveol C10H18O 154 ModelSEED 0 1 0 null 0 -2.17 1.13356 null null null CC(=C)[C@H]1CC[C@H]([C@H](C1)O)C KRCZYMFUWVJCLI-UTLUCORTSA-N 153 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1 C11410 CPD-10033 cpd08265 MNXM4903 (1R,2R,4S)-Iso-dihydrocarveol (1R,2R,4S)-Iso-dihydrocarveol C10H18O 154 ModelSEED 0 1 0 null 0 -2.17 1.13356 null null null CC(=C)[C@H]1CC[C@H]([C@@H](C1)O)C KRCZYMFUWVJCLI-KXUCPTDWSA-N 150 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1 C11411 CPD-10032 cpd08266 MNXM1159 (1R,4S)-Iso-dihydrocarvone (1R,4S)-Iso-dihydrocarvone C10H16O 152 ModelSEED 0 1 0 null 0 4.39 1.05881 null null null CC(=C)[C@H]1CC[C@H](C(=O)C1)C AZOCECCLWFDTAP-BDAKNGLRSA-N 155 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1 C11412 CPD-10042 cpd08267 MNXM4908 (1S,2S,4S)-Dihydrocarveol (1S,2S,4S)-Dihydrocarveol C10H18O 154 ModelSEED 0 1 0 null 0 -2.17 1.13356 null null null CC(=C)[C@H]1CC[C@@H]([C@H](C1)O)C KRCZYMFUWVJCLI-GUBZILKMSA-N 50235;162;50216 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m0/s1 C11413 CPD-10026 cpd08268 MNXM2045 (4S,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone (4S,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone C10H16O2 168 ModelSEED 0 1 0 null 0 -36.51 1.28654 null null null C[C@@H]1CC[C@@H](CC(=O)O1)C(=C)C DNWZWUWUDAGNJB-BDAKNGLRSA-N 233 InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1 C11414 CPD-10064 cpd08269 MNXM1864 (1S,4S)-Dihydrocarvone (1S,4S)-Dihydrocarvone C10H16O 152 ModelSEED 0 1 0 null 0 4.39 1.05881 null null null CC(=C)[C@H]1CC[C@@H](C(=O)C1)C AZOCECCLWFDTAP-IUCAKERBSA-N HMDB36080 168 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1 C11415 CPD-10041 cpd08270 MNXM4906 (1S,2R,4S)-Neo-dihydrocarveol (1S,2R,4S)-Neo-dihydrocarveol C10H18O 154 ModelSEED 0 1 0 null 0 -2.17 1.13356 null null null CC(=C)[C@H]1CC[C@@H]([C@@H](C1)O)C KRCZYMFUWVJCLI-LPEHRKFASA-N 158 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10+/m0/s1 C11416 CPD-10034 cpd08271 MNXM162876 (3S)-6-Hydroxy-3-isopropenyl-heptanoate (3S)-6-Hydroxy-3-isopropenyl-heptanoate C10H17O3 185 ModelSEED -1 1 0 null 0 -94.31 0.70094 null null null C[CH](CC[C@H](C(=C)C)CC(=O)[O-])O NQYDFAGFKCSWGI-GKAPJAKFSA-M 214 InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1/t8?,9-/m0/s1 C11417 cpd08272 MNXM5373 (3S,6S)-6-Isopropenyl-3-methyl-2-oxo-oxepanone (3S,6S)-6-Isopropenyl-3-methyl-2-oxo-oxepanone C10H16O2 168 ModelSEED 0 1 0 null 0 -36.51 1.28654 null null null CC(=C)[C@H]1CC[C@@H](C(=O)OC1)C BBKYOZJVRPOMGL-IUCAKERBSA-N 64232 InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1 C11418 CPD-10069 cpd08273 MNXM4178 (3S)-3-Isopropenyl-6-oxoheptanoate (3S)-3-Isopropenyl-6-oxoheptanoate C10H15O3 183 ModelSEED -1 1 0 null 0 -86.29 0.661524 null null null CC(=O)CC[C@H](C(=C)C)CC(=O)[O-] NJOIWWRMLFSDTM-VIFPVBQESA-M 211;37291 InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/p-1/t9-/m0/s1 C11419 CPD-10063 cpd08274 MNXM8454 (5S)-6-Hydroxy-5-isopropenyl-2-methylhexanoate (5S)-6-Hydroxy-5-isopropenyl-2-methylhexanoate C10H17O3 185 ModelSEED -1 1 0 null 0 -94.31 0.70094 null null null OC[C@@H](C(=C)C)CC[CH](C(=O)[O-])C QJXGZJIBSSFJPK-GKAPJAKFSA-M 242 InChI=1S/C10H18O3/c1-7(2)9(6-11)5-4-8(3)10(12)13/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1/t8?,9-/m0/s1 C11420 CPD-10072 cpd08275 MNXM13563 (3S)-3-Isopropenyl-6-oxoheptanoyl-CoA (3S)-3-Isopropenyl-6-oxoheptanoyl-CoA C31H47N7O18P3S 930 ModelSEED -3 1 0 null 0 -785.37 3.67038 null null null O=C(NCCSC(=O)C[C@@H](C(=C)C)CCC(=O)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O VMTHAXKUEKKCEY-PNPVFPMQSA-J HMDB62370 212 InChI=1S/C31H50N7O18P3S/c1-17(2)19(7-6-18(3)39)12-22(41)60-11-10-33-21(40)8-9-34-29(44)26(43)31(4,5)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,19-20,24-26,30,42-43H,1,6-14H2,2-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t19-,20+,24+,25+,26-,30+/m0/s1 C11421 CPD-10066 cpd08276 MNXM3689 Phenanthrene Phenanthrene C14H10 178 ModelSEED 0 1 0 null 0 52.882 4.06373 null null null c1ccc2c(c1)c1ccccc1cc2 YNPNZTXNASCQKK-UHFFFAOYSA-N 28851;25951;44893;8051 InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H C11422 CPD-13485;PHENANTHRENE-RING cpd08277 MNXM35117 2-Hydroxy-2H-benzo[h]chromene-2-carboxylate 2-Hydroxy-2H-benzo[h]chromene-2-carboxylate C14H9O4 241 ModelSEED -1 1 0 null 0 -98.859 2.67846 null null null [O-]C(=O)C1(O)C=Cc2c(O1)c1ccccc1cc2 JHPCFHVVWPKZJP-UHFFFAOYSA-M 28953;1116;19597 InChI=1S/C14H10O4/c15-13(16)14(17)8-7-10-6-5-9-3-1-2-4-11(9)12(10)18-14/h1-8,17H,(H,15,16)/p-1 C11425 cpd08278 MNXM7184 cis-4-(1'-Hydroxynaphth-2'-yl)-2-oxobut-3-enoate cis-4-(1'-Hydroxynaphth-2'-yl)-2-oxobut-3-enoate C14H9O4 241 ModelSEED -1 1 0 null 0 -87.879 2.26199 null null null [O-]C(=O)C(=O)/C=C/c1ccc2c(c1O)cccc2 29011;10477;23296 C11426 cpd08279 MNXM6614 1-Hydroxy-2-naphthaldehyde 1-Hydroxy-2-naphthaldehyde C11H8O2 172 ModelSEED 0 1 0 null 0 -30.019 2.15765 null null null O=Cc1ccc2c(c1O)cccc2 OITQDWKMIPXGFL-UHFFFAOYSA-N 28091;19048;633 InChI=1S/C11H8O2/c12-7-9-6-5-8-3-1-2-4-10(8)11(9)13/h1-7,13H C11427 cpd08280 MNXM6530 trans-9(S),10(S)-Dihydrodiolphenanthrene trans-9(S),10(S)-Dihydrodiolphenanthrene C14H12O2 212 ModelSEED 0 1 0 null 0 -6.8 2.72687 null null null O[C@@H]1[C@@H](O)c2ccccc2c2c1cccc2 MFXNBQWUTDDOKE-KBPBESRZSA-N 28951;10718;27065 InChI=1S/C14H12O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,13-16H/t13-,14-/m0/s1 C11428 cpd08281 MNXM723547 Phenanthrene-9,10-oxide Phenanthrene-9,10-oxide C14H10O 194 ModelSEED 0 1 0 null 0 49.52 3.58612 null null null c1ccc2c(c1)c1ccccc1[C@@H]1[C@H]2O1 PXPGRGGVENWVBD-UHFFFAOYSA-N 25957;27950;8054 InChI=1S/C14H10O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13(11)15-14/h1-8,13-14H C11429 cpd08282 MNXM6990 9-Phenanthrol 9-Phenanthrol C14H10O 194 ModelSEED 0 1 0 null 0 9.722 3.93655 null null null Oc1cc2ccccc2c2c1cccc2 DZKIUEHLEXLYKM-UHFFFAOYSA-N HMDB59801 28820;20829;2334 InChI=1S/C14H10O/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9,15H C11430 cpd08283 MNXM723198 Phenanthrene-1,2-oxide Phenanthrene-1,2-oxide C14H10O 194 ModelSEED 0 1 0 null 0 38.171 3.43956 null null null c1ccc2c(c1)c1C=C[C@@H]3[C@H](c1cc2)O3 ALTXUIJFJAHUPS-UHFFFAOYSA-N 28668;25952;8052;37094 InChI=1S/C14H10O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-14(12)15-13/h1-8,13-14H C11431 cpd08284 MNXM5421 1-Phenanthrol 1-Phenanthrol C14H10O 194 ModelSEED 0 1 0 null 0 9.722 3.93655 null null null Oc1cccc2c1ccc1c2cccc1 GTBXZWADMKOZQJ-UHFFFAOYSA-N HMDB59797 27528;19081;667 InChI=1S/C14H10O/c15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9,15H C11432 cpd08285 MNXM9625 1-Methoxyphenanthrene 1-Methoxyphenanthrene C15H12O 208 ModelSEED 0 1 0 null 0 24.372 3.95713 null null null COc1cccc2c1ccc1c2cccc1 ONMKCYMMGBIVPT-UHFFFAOYSA-N HMDB60323 27753;19058;638 InChI=1S/C15H12O/c1-16-15-8-4-7-13-12-6-3-2-5-11(12)9-10-14(13)15/h2-10H,1H3 C11433 cpd08286 MNXM1626 2me4p 2-C-methyl-D-erythritol4-phosphate C5H11O7P 215 ModelSEED -2 1 0 null 0 -366.71 0.568414 null null null OC[C@@]([C@@H](COP(=O)([O-])[O-])O)(O)C XMWHRVNVKDKBRG-UHNVWZDZSA-L 17764;1030;11483;58262 InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/p-2/t4-,5+/m1/s1 C11434 2me4p 2-C-METHYL-D-ERYTHRITOL-4-PHOSPHATE cpd08287 MNXM1642 4c2me 4--cytidine5-diphospho-2-C-methyl-D-erythritol C14H23N3O14P2 519 ModelSEED -2 1 0 null 0 -646.09 2.09034 null null null OC[C@@]([C@@H](COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)[O-])[O-])O)(O)C YFAUKWZNPVBCFF-XHIBXCGHSA-L 16578;11938;1770;57823 InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/p-2/t7-,8-,10-,11-,12-,14+/m1/s1 C11435 4c2me 4-CYTIDINE-5-DIPHOSPHO-2-C cpd08288 MNXM1641 2p4c2me 2-phospho-4--cytidine5-diphospho-2-C-methyl-D-erythritol C14H22N3O17P3 598 ModelSEED -4 1 0 null 0 -858.59 2.06202 null null null OC[C@@]([C@@H](COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)[O-])[O-])O)(OP(=O)([O-])[O-])C HTJXTKBIUVFUAR-XHIBXCGHSA-J 16840;11649;11650;1266;57919 InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)/p-4/t7-,8-,10-,11-,12-,14+/m1/s1 C11436 2p4c2me 2-PHOSPHO-4-CYTIDINE-5-DIPHOSPHO-2-C-MET cpd08289 MNXM622 dxyl5p 1-deoxy-D-xylulose5-phosphate C5H9O7P 213 ModelSEED -2 1 0 null 0 -357.27 0.48416 null null null O[C@@H]([C@@H](C(=O)C)O)COP(=O)([O-])[O-] AJPADPZSRRUGHI-RFZPGFLSSA-L HMDB01213 16493;11254;622;57792 InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/p-2/t4-,5-/m1/s1 C11437 dxyl5p DEOXYXYLULOSE-5P cpd08290 MNXM94562 C-1027 Chromophore C-1027 Chromophore C43H44ClN3O13 845 ModelSEED 2 1 0 null 0 10000000 10000000 null null null COc1cc2oc(=C)c(=O)[nH]c2c(c1)C(=O)O[C@H]1COC(=O)C[C@H]([NH3+])c2cc(c(O[C@@H]3C#CC=C1C#CC1=CC=C[C@]31O[CH]1OC(C)(C)[CH]([CH]([CH]1O)O)[NH+](C)C)c(c2)Cl)O DGGZCXUXASNDAC-VXNBTGQKSA-P 3252 InChI=1S/C43H42ClN3O13/c1-21-39(52)46-34-26(17-25(54-6)18-30(34)56-21)40(53)57-31-20-55-33(49)19-28(45)23-15-27(44)37(29(48)16-23)58-32-11-7-9-22(31)12-13-24-10-8-14-43(24,32)60-41-36(51)35(50)38(47(4)5)42(2,3)59-41/h8-10,14-18,28,31-32,35-36,38,41,48,50-51H,1,19-20,45H2,2-6H3,(H,46,52)/p+2/b22-9+/t28-,31-,32+,35?,36?,38?,41?,43+/m0/s1 C11438 cpd08291 MNXM49174 Deshydroxy-C-1027 chromophore Deshydroxy-C-1027 chromophore C43H44ClN3O12 829 ModelSEED 2 1 0 null 0 10000000 10000000 null null null COc1cc2oc(=C)c(=O)[nH]c2c(c1)C(=O)O[C@H]1COC(=O)C[C@H]([NH3+])c2ccc(O[C@@H]3C#CC=C1C#CC1=CC=C[C@]31O[CH]1OC(C)(C)[CH]([CH]([CH]1O)O)[NH+](C)C)c(c2)Cl WNILXTVROMRWPH-YJESNTBUSA-P 4447 InChI=1S/C43H42ClN3O12/c1-22-39(51)46-35-27(18-26(53-6)19-31(35)55-22)40(52)57-32-21-54-34(48)20-29(45)24-13-15-30(28(44)17-24)56-33-11-7-9-23(32)12-14-25-10-8-16-43(25,33)59-41-37(50)36(49)38(47(4)5)42(2,3)58-41/h8-10,13,15-19,29,32-33,36-38,41,49-50H,1,20-21,45H2,2-6H3,(H,46,51)/p+2/b23-9+/t29-,32-,33+,36?,37?,38?,41?,43+/m0/s1 C11441 cpd08292 MNXM42618 Aromatized C-1027 chromophore Aromatized C-1027 chromophore C43H46ClN3O13 847 ModelSEED 2 1 0 null 0 10000000 10000000 null null null COc1cc2oc(=C)c(=O)[nH]c2c(c1)C(=O)O[C@H]1COC(=O)C[C@H]([NH3+])c2cc(c(O[C@@H]3c4ccc1cc4C1=CC=C[C@]31O[CH]1OC(C)(C)[CH]([CH]([CH]1O)O)[NH+](C)C)c(c2)Cl)O SAWXMTQYIIZWNU-SLEFKVGVSA-P 2840 InChI=1S/C43H44ClN3O13/c1-19-39(52)46-33-25(15-22(54-6)16-30(33)56-19)40(53)57-31-18-55-32(49)17-28(45)21-13-27(44)36(29(48)14-21)58-38-23-10-9-20(31)12-24(23)26-8-7-11-43(26,38)60-41-35(51)34(50)37(47(4)5)42(2,3)59-41/h7-16,28,31,34-35,37-38,41,48,50-51H,1,17-18,45H2,2-6H3,(H,46,52)/p+2/t28-,31-,34?,35?,37?,38+,41?,43+/m0/s1 C11442 cpd08293 MNXM42619 Aromatized deshydroxy-C-1027 chromophore Aromatized deshydroxy-C-1027 chromophore C43H46ClN3O12 831 ModelSEED 2 1 0 null 0 10000000 10000000 null null null COc1cc2oc(=C)c(=O)[nH]c2c(c1)C(=O)O[C@H]1COC(=O)C[C@H]([NH3+])c2ccc(O[C@@H]3c4ccc1cc4C1=CC=C[C@]31O[CH]1OC(C)(C)[CH]([CH]([CH]1O)O)[NH+](C)C)c(c2)Cl BOJUNPZGRNCNTI-JJYLQHECSA-P 2841 InChI=1S/C43H44ClN3O12/c1-20-39(51)46-34-26(16-23(53-6)17-31(34)55-20)40(52)57-32-19-54-33(48)18-29(45)21-10-12-30(28(44)15-21)56-38-24-11-9-22(32)14-25(24)27-8-7-13-43(27,38)59-41-36(50)35(49)37(47(4)5)42(2,3)58-41/h7-17,29,32,35-38,41,49-50H,1,18-19,45H2,2-6H3,(H,46,51)/p+2/t29-,32-,35?,36?,37?,38+,41?,43+/m0/s1 C11443 cpd08294 MNXM37164 4-(1,2-Epoxyethyl)-8,9-epoxy-enediyne 4-(1,2-Epoxyethyl)-8,9-epoxy-enediyne C14H8O2 208 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C1#C[CH]2OC32C=CC=C3C#CC(=C1)[CH]1OC1 UHODKFMUYXVQJH-XCVCLJGOSA-N 1760 InChI=1S/C14H8O2/c1-3-10(12-9-15-12)6-7-11-4-2-8-14(11)13(5-1)16-14/h2-4,8,12-13H,9H2/b10-3+ C11445 cpd08295 MNXM37431 4-Dihydroxyethyl-8,9-epoxy-enediyne 4-Dihydroxyethyl-8,9-epoxy-enediyne C14H10O3 226 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](C1=CC#C[C@H]2[C@@]3(C(=CC=C3)C#C1)O2)O VMDQGDOIIPCVIS-QNPGQJGNSA-N 1826 InChI=1S/C14H10O3/c15-9-12(16)10-3-1-5-13-14(17-13)8-2-4-11(14)7-6-10/h2-4,8,12-13,15-16H,9H2/b10-3+/t12-,13-,14+/m0/s1 C11446 cpd08296 MNXM51648 dTDP-4-dimethylamino-4,6-dideoxy-5-C-methyl-L-mannose dTDP-4-dimethylamino-4,6-dideoxy-5-C-methyl-L-mannose C19H32N3O14P2 588 ModelSEED -1 1 0 null 0 -638.51 3.09272 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1OC(C)(C)[C@H]([C@H]([C@H]1O)O)[NH+](C)C)[O-])[O-])n1cc(C)c(=O)[nH]c1=O DDUMLXJZKNWOPY-PBMWHTRASA-M 10512 InChI=1S/C19H33N3O14P2/c1-9-7-22(18(27)20-16(9)26)12-6-10(23)11(33-12)8-32-37(28,29)36-38(30,31)35-17-14(25)13(24)15(21(4)5)19(2,3)34-17/h7,10-15,17,23-25H,6,8H2,1-5H3,(H,28,29)(H,30,31)(H,20,26,27)/p-1/t10-,11+,12+,13-,14+,15-,17+/m0/s1 C11447 cpd08297 MNXM36041 Benzoxazolinyl-CoA Benzoxazolinyl-CoA C32H40N8O20P3S 981 ModelSEED -3 1 0 null 0 -810.68 4.78819 null null null COc1cc2oc(=C)c(=O)[nH]c2c(c1)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O 1373 C11448 cpd08300 MNXM2371 dTDP-4-oxo-beta-L-rhamnose dTDP-4-oxo-beta-L-rhamnose C16H22N2O15P2 544 ModelSEED -2 1 0 null 0 -680.33 2.86294 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@@H](C)C(=O)[C@H]([C@H]1O)O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O PSXWNITXWWECNY-LPVGZGSHSA-L 15744;10511;14082;23543;45868;57494;62830 InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8-,9+,10+,12+,13+,15+/m0/s1 C00688 dtdp4d6dm DTDP-DEOH-DEOXY-MANNOSE cpd08301 MNXM1168 2mecdp 2-C-methyl-D-erythritol2-4-cyclodiphosphate C5H10O9P2 276 ModelSEED -2 1 0 null 0 -486.44 2.20094 null null null OC[C@]1(C)OP(=O)([O-])OP(=O)(OC[C@H]1O)[O-] SFRQRNJMIIUYDI-UHNVWZDZSA-L 18425;1029;11481;11482;58483 InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-2/t4-,5+/m1/s1 C11453 2mecdp 2C-METH-D-ERYTHRITOL-CYCLODIPHOSPHATE cpd08302 MNXM1036 4,4-Dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol 4,4-Dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol C29H46O 410 ModelSEED 0 1 0 null 0 57.44 6.99681 null null null CC(=CCC[C@H]([C@H]1CC=C2[C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C LFQXEZVYNCBVDO-PBJLWWPKSA-N HMDB01023;HMDB06924 194644;194681 17813;11920;1743 InChI=1S/C29H46O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,13,20,22,25-26,30H,8,10-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1 C11455 44-DIMETHYL-CHOLESTA-812-24-TRIENOL cpd08303 MNXM46931 cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol C9H11O4 183 ModelSEED -1 1 0 null 0 -122.73 1.17345 null null null [O-]C(=O)[CH](C1=CC=C[C@@H]([C@@H]1O)O)C VVVNXNZZTJUXDV-AKHXFSBVSA-M 10471 InChI=1S/C9H12O4/c1-5(9(12)13)6-3-2-4-7(10)8(6)11/h2-5,7-8,10-11H,1H3,(H,12,13)/p-1/t5?,7-,8+/m0/s1 C11456 cpd08304 MNXM1634 3hpppn Dihydro-3-coumaric acid C9H9O3 165 ModelSEED -1 1 0 null 0 -87.74 0.879507 null null null [O-]C(=O)CCc1cccc(c1)O QVWAEZJXDYOKEH-UHFFFAOYSA-M HMDB00375 1427;57277 InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)/p-1 C11457 3hpppn 3-HYDROXYPHENYL-PROPIONATE cpd08305 MNXM724515 ctbt crotonobetaine C7H13NO2 143.18 ModelSEED 0 1 0 null 0 44.07 2.06082 null null null C[N+](C/C=C/C([O-])=O)(C)C GUYHPGUANSLONG-SNAWJCMRSA-N 17237 InChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/b5-4+ C04114 ctbt CROTONO-BETAINE cpd08306 MNXM16413 Butyro-betaine Butyro-betaine C8H18NO 144 ModelSEED 1 1 0 null 0 23.26 2.00419 null null null CCCC(=O)C[N+](C)(C)C NFIMAPQYTHEQEY-UHFFFAOYSA-N 3246 InChI=1S/C8H18NO/c1-5-6-8(10)7-9(2,3)4/h5-7H2,1-4H3/q+1 cpd08307 MNXM51649 dTDP-4-oxo-5-C-methyl-L-rhamnose dTDP-4-oxo-5-C-methyl-L-rhamnose C17H24N2O15P2 558 ModelSEED -2 1 0 null 0 -681.65 2.79744 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1OC(C)(C)C(=O)[C@H]([C@H]1O)O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O BZFIQNRMGGOSLJ-XGBCXMNYSA-L 10516 InChI=1S/C17H26N2O15P2/c1-7-5-19(16(25)18-14(7)24)10-4-8(20)9(31-10)6-30-35(26,27)34-36(28,29)33-15-12(22)11(21)13(23)17(2,3)32-15/h5,8-12,15,20-22H,4,6H2,1-3H3,(H,26,27)(H,28,29)(H,18,24,25)/p-2/t8-,9+,10+,11-,12+,15+/m0/s1 C11460 CPD-15495 cpd08308 MNXM51645 dTDP-4-amino-4,6-dideoxy-5-C-methyl-L-mannose dTDP-4-amino-4,6-dideoxy-5-C-methyl-L-mannose C17H28N3O14P2 560 ModelSEED -1 1 0 null 0 -652.96 2.83625 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1OC(C)(C)[C@H]([C@H]([C@H]1O)O)[NH3+])[O-])[O-])n1cc(C)c(=O)[nH]c1=O AWPOZYVMSZJRAL-JPIQNSJLSA-M 10506 InChI=1S/C17H29N3O14P2/c1-7-5-20(16(25)19-14(7)24)10-4-8(21)9(31-10)6-30-35(26,27)34-36(28,29)33-15-12(23)11(22)13(18)17(2,3)32-15/h5,8-13,15,21-23H,4,6,18H2,1-3H3,(H,26,27)(H,28,29)(H,19,24,25)/p-1/t8-,9+,10+,11-,12+,13-,15+/m0/s1 C11461 cpd08309 MNXM36509 3-Hydroxy-L-tyrosyl-AMP 3-Hydroxy-L-tyrosyl-AMP C19H22N6O10P 525 ModelSEED -1 1 0 null 0 -302.07 3.31942 null null null O=C([C@H](Cc1ccc(c(c1)O)O)N)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-] AFIFLOMGXNKHJX-YBGGAFRISA-M 1531 InChI=1S/C19H23N6O10P/c20-9(3-8-1-2-10(26)11(27)4-8)19(30)35-36(31,32)33-5-12-14(28)15(29)18(34-12)25-7-24-13-16(21)22-6-23-17(13)25/h1-2,4,6-7,9,12,14-15,18,26-29H,3,5,20H2,(H,31,32)(H2,21,22,23)/p-1/t9-,12+,14+,15+,18+/m0/s1 C11462 cpd08310 MNXM36108 3,5-Dihydroxyanthranilate 3,5-Dihydroxyanthranilate C7H6NO4 168 ModelSEED -1 1 0 null 0 -127.95 1.37519 null null null Oc1cc(O)c(c(c1)C(=O)[O-])N FNJVIEZDTMREOQ-UHFFFAOYSA-M 1403 InChI=1S/C7H7NO4/c8-6-4(7(11)12)1-3(9)2-5(6)10/h1-2,9-10H,8H2,(H,11,12)/p-1 C11465 cpd08311 MNXM38184 5-Methoxy-3-hydroxyanthranilate 5-Methoxy-3-hydroxyanthranilate C8H8NO4 182 ModelSEED -1 1 0 null 0 -113.3 1.42192 null null null COc1cc(O)c(c(c1)C(=O)[O-])N NTAPPSMRVZNEPP-UHFFFAOYSA-M 2085 InChI=1S/C8H9NO4/c1-13-4-2-5(8(11)12)7(9)6(10)3-4/h2-3,10H,9H2,1H3,(H,11,12)/p-1 C11466 cpd08312 MNXM63978 N-Pyruvoyl-5-methoxy-3-hydroxyanthranilate N-Pyruvoyl-5-methoxy-3-hydroxyanthranilate C11H10NO6 252 ModelSEED -1 1 0 null 0 -177.13 1.5803 null null null COc1cc(O)c(c(c1)C(=O)[O-])NC(=O)C(=O)C WSFRCMOAOXFXOJ-UHFFFAOYSA-M 7336 InChI=1S/C11H11NO6/c1-5(13)10(15)12-9-7(11(16)17)3-6(18-2)4-8(9)14/h3-4,14H,1-2H3,(H,12,15)(H,16,17)/p-1 C11467 cpd08313 MNXM36042 Benzoxazolinate Benzoxazolinate C11H8NO5 234 ModelSEED -1 1 0 null 0 -111.6 2.88918 null null null [O-]C(=O)c1cc(OC)cc2c1[nH]c(=O)c(=C)o2 INZXOXPPCUXFBP-UHFFFAOYSA-M 1374 InChI=1S/C11H9NO5/c1-5-10(13)12-9-7(11(14)15)3-6(16-2)4-8(9)17-5/h3-4H,1H2,2H3,(H,12,13)(H,14,15)/p-1 C11468 cpd08314 MNXM45255 Calichemicin gamma1 Calichemicin gamma1 C55H75IN3O21S4 1368 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CSSSC/C=C/1\C2=C(NC(=O)OC)C(=O)C[C@@]1(O)C#CC=CC#C[C@@H]2O[CH]1O[CH](C)[CH]([CH]([CH]1O[CH]1OC[CH]([CH](C1)OC)[NH2+]CC)O)NO[CH]1C[CH](O)[CH]([CH](O1)C)SC(=O)c1c(C)c(I)c(c(c1OC)OC)O[CH]1O[CH](C)[CH]([CH]([CH]1O)OC)O HXCHCVDVKSCDHU-LHTKNVSWSA-O 3319;41431 InChI=1S/C55H74IN3O21S4/c1-12-57-30-24-73-35(22-34(30)68-6)78-48-43(63)40(26(3)75-53(48)77-33-17-15-13-14-16-19-55(67)23-32(61)41(58-54(66)72-10)38(33)29(55)18-20-82-84-81-11)59-80-36-21-31(60)50(28(5)74-36)83-51(65)37-25(2)39(56)46(49(71-9)45(37)69-7)79-52-44(64)47(70-8)42(62)27(4)76-52/h13-14,18,26-28,30-31,33-36,40,42-44,47-48,50,52-53,57,59-60,62-64,67H,12,20-24H2,1-11H3,(H,58,66)/p+1/b14-13-,29-18+/t26-,27-,28+,30-,31-,33-,34-,35-,36-,40+,42-,43-,44+,47+,48+,50+,52-,53-,55-/m0/s1 C11469 cpd08315 MNXM51732 Dynemicin A Dynemicin A C30H18NO9 536 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COC1=C(C(=O)[O-])[C@H](C)[C@]23[C@]4([C@H]1C#CC=CC#C[CH]3Nc1c4cc(O)c3c1C(=O)c1c(C3=O)c(O)ccc1O)O2 AFMYMMXSQGUCBK-CWSCUYGGSA-M 4726 InChI=1S/C30H19NO9/c1-12-19(28(37)38)27(39-2)13-7-5-3-4-6-8-18-29(12)30(13,40-29)14-11-17(34)22-23(24(14)31-18)26(36)21-16(33)10-9-15(32)20(21)25(22)35/h3-4,9-13,18,31-34H,1-2H3,(H,37,38)/p-1/b4-3-/t12-,13-,18?,29-,30+/m0/s1 C11471 cpd08316 MNXM1736 gmhep17bp D-Glycero-D-manno-heptose1-7-bisphosphate C7H12O13P2 368 ModelSEED -4 1 0 null 0 -679.7 1.53827 null null null O[C@@H]([C@H]1O[C@@H](OP(=O)([O-])[O-])[C@H]([C@H]([C@@H]1O)O)O)COP(=O)([O-])[O-] LMTGTTLGDUACSJ-QTNLNCNHSA-J 60206;60208 InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7+/m1/s1 C11472 D-BETA-D-HEPTOSE-17-DIPHOSPHATE cpd08317 MNXM87017 Evisect Evisect C5H12NS3 182 ModelSEED 1 1 0 null 0 21.56 2.48858 null null null C[NH+](C1CSSSC1)C DNVLJEWNNDHELH-UHFFFAOYSA-O 133552;4947 InChI=1S/C5H11NS3/c1-6(2)5-3-7-9-8-4-5/h5H,3-4H2,1-2H3/p+1 C11473 cpd08318 MNXM64459 Nereistoxin Nereistoxin C5H12NS2 150 ModelSEED 1 1 0 null 0 20.84 1.92376 null null null C[NH+](C1CSSC1)C DSOOGBGKEWZRIH-UHFFFAOYSA-O 7521 InChI=1S/C5H11NS2/c1-6(2)5-3-7-8-4-5/h5H,3-4H2,1-2H3/p+1 C11474 cpd08320 MNXM13674 2-Methyl-6-oxohepta-2,4-dienal 2-Methyl-6-oxohepta-2,4-dienal C8H12O2 140 ModelSEED 0 1 0 null 0 -27.85 1.00945 null null null O=C/C(=C/C=C/C(=O)C)/C FDZCRHSDRBSPBW-HJIKTHEYSA-N 1283 InChI=1S/C8H10O2/c1-7(6-9)4-3-5-8(2)10/h3-6H,1-2H3/b5-3+,7-4+ C11480 CPD-18726 cpd08322 MNXM61301 MEGA MEGA C19H24N3O2 326 ModelSEED 1 1 0 null 0 1.55 2.47337 null null null CC[NH2+]CC(=O)Nc1ccc(cc1)C(=O)Nc1c(C)cccc1C DNFSFEQXKIEZMZ-UHFFFAOYSA-O 6617 InChI=1S/C19H23N3O2/c1-4-20-12-17(23)21-16-10-8-15(9-11-16)19(24)22-18-13(2)6-5-7-14(18)3/h5-11,20H,4,12H2,1-3H3,(H,21,23)(H,22,24)/p+1 C11483 cpd08323 MNXM54078 GA GA C17H20N3O2 298 ModelSEED 1 1 0 null 0 -8.62 2.29422 null null null [NH3+]CC(=O)Nc1ccc(cc1)C(=O)Nc1c(C)cccc1C NVVRHNPFZRQLSF-UHFFFAOYSA-O 5206 InChI=1S/C17H19N3O2/c1-11-4-3-5-12(2)16(11)20-17(22)13-6-8-14(9-7-13)19-15(21)10-18/h3-9H,10,18H2,1-2H3,(H,19,21)(H,20,22)/p+1 C11484 cpd08324 MNXM60690 LY201116 LY201116 C15H16N2O 240 ModelSEED 0 1 0 null 0 30.25 2.01759 null null null O=C(c1ccc(cc1)N)Nc1c(C)cccc1C HZIWGOAXOBPQGY-UHFFFAOYSA-N 6342 InChI=1S/C15H16N2O/c1-10-4-3-5-11(2)14(10)17-15(18)12-6-8-13(16)9-7-12/h3-9H,16H2,1-2H3,(H,17,18) C11485 cpd08325 MNXM8931 nac NAC C17H18N2O2 282 ModelSEED 0 1 0 null 0 -7.64 2.29711 null null null CC(=O)Nc1ccc(cc1)C(=O)Nc1c(C)cccc1C WWMCCCSLQVOFKE-UHFFFAOYSA-N 7421 InChI=1S/C17H18N2O2/c1-11-5-4-6-12(2)16(11)19-17(21)14-7-9-15(10-8-14)18-13(3)20/h4-10H,1-3H3,(H,18,20)(H,19,21) C11486 cpd08326 MNXM52256 EPA EPA C10H13NO 163 ModelSEED 0 1 0 null 0 -1.01 1.03127 null null null CCNC(=O)Cc1ccccc1 QDHFDXDMKYJPSC-UHFFFAOYSA-N 4737 InChI=1S/C10H13NO/c1-2-11-10(12)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12) C11487 cpd08327 MNXM56583 HMMF HMMF C3H7NO2 89 ModelSEED 0 1 0 null 0 -63.83 1.21781 null null null CN(C=O)CO KOCFTADHOAAXFC-UHFFFAOYSA-N 5593 InChI=1S/C3H7NO2/c1-4(2-5)3-6/h2,6H,3H2,1H3 C11488 cpd08328 MNXM63867 NMF NMF C2H5NO 59 ModelSEED 0 1 0 null 0 -37.85 0.652002 null null null CNC=O ATHHXGZTWNVVOU-UHFFFAOYSA-N HMDB01122 7438;105684 InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4) C11489 cpd08329 MNXM41738 AMCC AMCC C7H11N2O4S 219 ModelSEED -1 1 0 null 0 -150.63 1.58876 null null null CNC(=O)SC[C@@H](C(=O)[O-])NC(=O)C MXRPNYMMDLFYDL-YFKPBYRVSA-M HMDB41942 2355 InChI=1S/C7H12N2O4S/c1-4(10)9-5(6(11)12)3-14-7(13)8-2/h5H,3H2,1-2H3,(H,8,13)(H,9,10)(H,11,12)/p-1/t5-/m0/s1 C11490 cpd08330 MNXM64895 NOP NOP C13H11O3 215 ModelSEED -1 1 0 null 0 -63.459 2.17656 null null null [O-]C(=O)[CH](Oc1ccc2c(c1)cccc2)C HMIVVAPMRQMNAK-UHFFFAOYSA-M 7440 InChI=1S/C13H12O3/c1-9(13(14)15)16-12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H,14,15)/p-1 C11491 cpd08331 MNXM64897 NOPM NOPM C14H14O3 230 ModelSEED 0 1 0 null 0 -59.309 2.22234 null null null COC(=O)[CH](Oc1ccc2c(c1)cccc2)C XPUKIATWMAOOFP-UHFFFAOYSA-N 7441 InChI=1S/C14H14O3/c1-10(14(15)16-2)17-13-8-7-11-5-3-4-6-12(11)9-13/h3-10H,1-2H3 C11492 cpd08332 MNXM45661 Carfentrazone Carfentrazone C13H9Cl2F3N3O3 382 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl YHKBGVDUSSWOAB-UHFFFAOYSA-M 3415 InChI=1S/C13H10Cl2F3N3O3/c1-5-19-21(13(24)20(5)12(17)18)10-3-6(2-8(15)11(22)23)7(14)4-9(10)16/h3-4,8,12H,2H2,1H3,(H,22,23)/p-1 C11493 cpd08333 MNXM724958 Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluate Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluate C16H20N2O3 288 ModelSEED 0 1 0 null 0 -74.85 1.80483 null null null COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C FFCCBBNQPIMUJI-UHFFFAOYSA-N HMDB34913 6849 InChI=1S/C16H20N2O3/c1-9(2)16(4)15(20)17-13(18-16)12-8-10(3)6-7-11(12)14(19)21-5/h6-9H,1-5H3,(H,17,18,20) C11494 cpd08334 MNXM61731 Methyl 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-m-toluate Methyl 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-m-toluate C16H20N2O3 288 ModelSEED 0 1 0 null 0 -74.85 1.80483 null null null COC(=O)c1cc(C)ccc1C1=NC(C(=O)N1)(C)C(C)C TYIHVCIQMMTVHE-UHFFFAOYSA-N 6853 InChI=1S/C16H20N2O3/c1-9(2)16(4)15(20)17-13(18-16)11-7-6-10(3)8-12(11)14(19)21-5/h6-9H,1-5H3,(H,17,18,20) C11495 cpd08335 MNXM2164 2-(R)-Hydroxypropyl-CoM 2-(R)-Hydroxypropyl-CoM C5H11O4S2 199 ModelSEED -1 1 0 null 0 -150.192 1.10083 null null null C[C@H](CSCCS(=O)(=O)[O-])O QWNJCCLFGYAGRK-RXMQYKEDSA-M 18354;11470;18652;311;58458 InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1/t5-/m1/s1 C11496 2-R-HYDROXYPROPYL-COM cpd08336 MNXM1358 2-Oxopropyl-CoM 2-Oxopropyl-CoM C5H9O4S2 197 ModelSEED -1 1 0 null 0 -142.172 1.0977 null null null CC(=O)CSCCS(=O)(=O)[O-] CRNXHFXAXBWIRH-UHFFFAOYSA-M 15881;11463;11644;1259;19759;57552 InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)/p-1 C11497 2-OXOPROPYL-COM cpd08337 MNXM2166 2-(S)-Hydroxypropyl-CoM 2-(S)-Hydroxypropyl-CoM C5H11O4S2 199 ModelSEED -1 1 0 null 0 -150.192 1.10083 null null null C[C@@H](CSCCS(=O)(=O)[O-])O QWNJCCLFGYAGRK-YFKPBYRVSA-M 18288;11471;18740;382;58430 InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1/t5-/m0/s1 C11498 2-S-HYDROXYPROPYL-COM cpd08338 MNXM90148 (S)-3-Sulfolactate (S)-3-Sulfolactate C3H4O6S 168 ModelSEED -2 1 0 null 0 -241.652 0.776531 null null null [O-]C(=O)[C@@H](CS(=O)(=O)[O-])O CQQGIWJSICOUON-UWTATZPHSA-L HMDB60176 16712;11050;402;61289 InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2/t2-/m1/s1 C11499 sl__L CPD-11799 cpd08339 MNXM2197 5'-Dehydroadenosine 5'-Dehydroadenosine C10H11N5O4 265 ModelSEED 0 1 0 null 0 -35.87 3.03233 null null null O=C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N CWNMDMYGRVHXDR-KQYNXXCUSA-N 1958 InChI=1S/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h1-4,6-7,10,17-18H,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 C11500 CPD-12766 cpd08340 MNXM2096 9-Riburonosyladenine 9-Riburonosyladenine C10H10N5O5 280 ModelSEED -1 1 0 null 0 -88.57 2.31239 null null null [O-]C(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N IBYWUFHJUDTSOC-SOVPELCUSA-M 16009;12273;2337;57605 InChI=1S/C10H11N5O5/c11-7-3-8(13-1-12-7)15(2-14-3)9-5(17)4(16)6(20-9)10(18)19/h1-2,4-6,9,16-17H,(H,18,19)(H2,11,12,13)/p-1/t4-,5+,6-,9+/m0/s1 C11501 9-RIBURONOSYLADENINE cpd08341 MNXM1935 Mycothione Mycothione C34H58N4O24S2 970 ModelSEED 0 1 0 null 0 -790.89 6.24261 null null null OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]2O)O)O)[CH]([C@H]([C@@H]1O)O)NC(=O)[C@@H](NC(=O)C)CSSC[C@@H](C(=O)N[C@@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[CH]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)NC(=O)C YKSIHFDRGQQOCJ-LHHMOHDTSA-N 879252 16086;14627;59603;7041 InChI=1S/C34H58N4O24S2/c1-7(41)35-9(31(57)37-13-17(45)15(43)11(3-39)59-33(13)61-29-25(53)21(49)19(47)22(50)26(29)54)5-63-64-6-10(36-8(2)42)32(58)38-14-18(46)16(44)12(4-40)60-34(14)62-30-27(55)23(51)20(48)24(52)28(30)56/h9-30,33-34,39-40,43-56H,3-6H2,1-2H3,(H,35,41)(H,36,42)(H,37,57)(H,38,58)/t9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23-,24+,25+,26+,27+,28+,29-,30-,33+,34+/m0/s1 C11502 MYCOTHIONE cpd08342 MNXM2153 3-Hydroxy-1H-quinolin-4-one 3-Hydroxy-1H-quinolin-4-one C9H7NO2 161 ModelSEED 0 1 0 null 0 -15.1 1.62107 null null null null BHTNYVRPYQQOMJ-UHFFFAOYSA-N 16569;11801;1514;28788;15005;26503;8728;57819 InChI=1S/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12) C06330;C11503 3-HYDROXY-1H-QUINOLIN-4-ONE;QUINOLIN-34-DIOL cpd08343 MNXM3169 3-Hydroxy-2-methyl-1H-quinolin-4-one 3-Hydroxy-2-methyl-1H-quinolin-4-one C10H9NO2 175 ModelSEED 0 1 0 null 0 -15.51 1.71669 null null null null FSCXZVPPDJYLDD-UHFFFAOYSA-N 1215;29216;11802;1515;58616 InChI=1S/C10H9NO2/c1-6-9(12)10(13)7-4-2-3-5-8(7)11-6/h2-5,12H,1H3,(H,11,13) C06331;C11504 3-HYDROXY-2-METHYL-1H-QUINOLIN-4-ONE cpd08344 MNXM2421 Propene Propene C3H6 42 ModelSEED 0 1 0 null 0 19.7 0.957086 null null null CC=C QQONPFPTGQHPMA-UHFFFAOYSA-N 16052;14906;26309;8486 InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3 C11505 PROPENE cpd08345 MNXM3128 (R)-1,2-Epoxypropane (R)-1,2-Epoxypropane C3H6O 58 ModelSEED 0 1 0 null 0 -17.83 1.83487 null null null C[C@@H]1CO1 GOOHAUXETOMSMM-GSVOUGTGSA-N 28985;18641;302 InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3/t3-/m1/s1 C11506 R-12-EPOXYPROPANE cpd08346 MNXM3131 (S)-1,2-Epoxypropane (S)-1,2-Epoxypropane C3H6O 58 ModelSEED 0 1 0 null 0 -17.83 1.83487 null null null C[C@H]1CO1 GOOHAUXETOMSMM-VKHMYHEASA-N 28982;18725;369 InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3/t3-/m0/s1 C11507 S-12-EPOXYPROPANE cpd08347 MNXM2619 delta8,14 -Sterol delta8,14 -Sterol C29H46O 410 ModelSEED 0 1 0 null 0 57.91 6.99763 null null null C=C(C(C)C)CC[C@H]([C@H]1CC=C2[C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C HLAWVOWADPNAGN-BAHZUFOISA-N HMDB06928;HMDB06844;HMDB11607 30109;12051;1946 InChI=1S/C29H46O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h13,18,20-21,23-24,27,30H,3,8-12,14-17H2,1-2,4-7H3/t20-,21+,23-,24+,27+,28-,29+/m1/s1 C11508 mergtrol ALPHA-METHYL-5-ALPHA-ERGOSTA cpd08348 MNXM1035 3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde 3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde C29H48O2 428 ModelSEED 0 1 0 null 0 -14.49 6.85936 null null null O=C[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC=C1[CH]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(C)C)C)C)C HCOOTBJPHHNRCV-AQTSNUJDSA-N HMDB59643 16286;11907;1718 InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,18-20,22-26,31H,7-9,11-17H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29+/m1/s1 C11509 CPD-5845 cpd08349 MNXM6676 2,4.6-Trichloroanisole 2,4.6-Trichloroanisole C7H5Cl3O 210 ModelSEED 0 1 0 null 0 -11.33 1.85183 null null null COc1c(Cl)cc(cc1Cl)Cl WCVOGSZTONGSQY-UHFFFAOYSA-N HMDB29643 19333 InChI=1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3 C11510 TRICHLOROANISOLE cpd08350 MNXM4918 L-threo-3-Hydroxyaspartate L-threo-3-Hydroxyaspartate C4H6NO5 148 ModelSEED -1 1 0 null 0 -203.79 0.444086 null null null [O-]C(=O)[C@H]([C@@H](C(=O)[O-])O)[NH3+] YYLQUHNPNCGKJQ-LWMBPPNESA-M 10696;17838;12852;57251 InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2-/m0/s1 C11511 THREO-3-HYDROXY-L-ASPARTATE cpd08351 MNXM3660 Methyl jasmonate Methyl jasmonate C13H20O3 224 ModelSEED 0 1 0 null 0 -66.2 1.02233 null null null CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)OC GEWDNTWNSAZUDX-WQMVXFAESA-N HMDB36583 15929;14602;25243;6879 InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1 C11512 CPD1F-2;Methyl-Jasmonates cpd08352 MNXM4164 (24R)-24-Methylcycloarta-25-en-3-beta-ol (24R)-24-Methylcycloarta-25-en-3-beta-ol C31H52O 440 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=C)[C@@H](CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C IXHACUTUTOCSJE-CUIMAKJMSA-N 15576;10852;176 InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-26,32H,1,9-19H2,2-8H3/t21-,22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1 C11513 24R-24-METHYLCYCLOARTA-825-DIEN-3-BET cpd08353 MNXM3742 aconm (E)-3-(Methoxycarbonyl)pent-2-enedioate C7H6O6 186 ModelSEED -2 1 0 null 0 -218.13 0.831359 null null null COC(=O)/C(=C/C(=O)[O-])/CC(=O)[O-] BRYKYSQCLNCYQW-DUXPYHPUSA-L 15663;10951;277;57470 InChI=1S/C7H8O6/c1-13-7(12)4(2-5(8)9)3-6(10)11/h2H,3H2,1H3,(H,8,9)(H,10,11)/p-2/b4-2+ C11514 aconm MONOMETHYL-ESTER-OF-TRANS-ACONITATE cpd08354 MNXM4167 (E)-2-(Methoxycarbonylmethyl)butenedioate (E)-2-(Methoxycarbonylmethyl)butenedioate C7H6O6 186 ModelSEED -2 1 0 null 0 -218.13 0.831359 null null null COC(=O)C/C(=C\C(=O)[O-])/C(=O)[O-] MRNZYUAGJLJQAM-DUXPYHPUSA-L 15661;10947;275;57469 InChI=1S/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/p-2/b4-2+ C11515 E-2-METHOXYCARBONYLMETHYLBUTENEDIOAT cpd08355 MNXM1882 2-(alpha-D-Mannosyl)-3-phosphoglycerate 2-(alpha-D-Mannosyl)-3-phosphoglycerate C9H15O12P 346 ModelSEED -2 1 0 null 0 -530.38 1.57871 null null null OC[C@H]1O[C@H](O[CH](C(=O)[O-])COP(=O)([O-])[O-])[C@H]([C@H]([C@@H]1O)O)O RJDBNSZFZDWPFL-WEDYNZIRSA-K 16351;11402;11466;977;57744 InChI=1S/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4?,5-,6+,7+,9-/m1/s1 C11516 ALPHA-D-MANNOSYL-3-PHOSPHOGLYCERATE cpd08356 MNXM3667 N-Cyclohexylformamide N-Cyclohexylformamide C7H13NO 127 ModelSEED 0 1 0 null 0 -13.46 1.40894 null null null O=CNC1CCCCC1 SWGXDLRCJNEEGZ-UHFFFAOYSA-N 17945;12595;41747;7261 InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9) C11519 N-CYCLOHEXYLFORMAMIDE cpd08357 MNXM3957 Cyclohexyl isocyanide Cyclohexyl isocyanide C7H12N 110 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C#[N+]C1CCCCC1 CUAGXVQIGHFUSI-UHFFFAOYSA-N 17966;14053;4016;41762;58334 InChI=1S/C7H12N/c1-8-7-5-3-2-4-6-7/h1,7H,2-6H2/q+1 C11520 CYCLOHEXYL-ISOCYANIDE cpd08358 MNXM3379 UDP-6-sulfoquinovose UDP-6-sulfoquinovose C15H21N2O19P2S 627 ModelSEED -3 1 0 null 0 -844.802 3.17835 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2O[C@H](CS(=O)(=O)[O-])[C@H]([C@@H]([C@H]2O)O)O)[O-])[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O FQANCGQCBCUSMI-JZMIEXBBSA-K 15855;13452;9810;60009 InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/p-3/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 C11521 udpsq UDP-SULFOQUINOVOSE cpd08359 MNXM2477 24-Methylene lophenol 24-Methylene lophenol C29H48O 412 ModelSEED 0 1 0 null 0 34.53 6.87713 null null null C=C(C(C)C)CC[C@H]([CH]1CC[CH]2[C@]1(C)CC[CH]1C2=CC[CH]2[C@]1(C)CC[C@@H]([C@H]2C)O)C RSMKYRDCCSNYFM-AAGDOFLISA-N HMDB06846 29107;11664;1305 InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,18,20-21,23-27,30H,3,8-9,11-17H2,1-2,4-7H3/t20-,21+,23-,24+,25+,26+,27+,28-,29+/m1/s1 C11522 CPD-4101 cpd08360 MNXM2900 24-Ethylidene lophenol 24-Ethylidene lophenol C30H50O 426 ModelSEED 0 1 0 null 0 36.81 6.88553 null null null C/C=C(\C(C)C)/CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C LPZCCMIISIBREI-JXMPMKKESA-N 33203;11081;1304 InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24-,25+,26+,27+,28+,29-,30+/m1/s1 C11523 CPD-4124 cpd08361 MNXM1715 ppmi12346p 5-PP-InsP5 C6H12O27P7 733 ModelSEED -7 1 0 null 0 -1702.96 1.61388 null null null [O-]P(=O)(O[C@@H]1[C@@H](OP(=O)(OP(=O)(O)O)O)[C@H](OP(=O)([O-])[O-])[C@H]([C@H]([C@H]1OP(=O)([O-])[O-])OP(=O)(O)O)OP(=O)([O-])[O-])[O-] UPHPWXPNZIOZJL-KXXVROSKSA-A HMDB06229 1629765;2023940 30164;12124;2119;58628 InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2+,3-,4-,5+,6+ C11526 ppmi12346p 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P cpd08362 MNXM4368 4-Hydroxymandelate 4-Hydroxymandelate C8H7O4 167 ModelSEED -1 1 0 null 0 -127.4 0.902072 null null null O[CH](c1ccc(cc1)O)C(=O)[O-] YHXHKYRQLYQUIH-UHFFFAOYSA-M HMDB00822 16388;1869;20410;32804;12008;20409 InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1 C11527 4-HYDROXYMANDELATE cpd08363 MNXM12386 N-Carbamoyl-L-amino acid N-Carbamoyl-L-amino acid C3H4N2O3R 117 ModelSEED -1 1 0 null 0 10000000 10000000 null null null NC(=O)N[C@H](C(=O)[O-])* 21686 C11529 N-Carbamoyl-L-Amino-Acids cpd08364 MNXM7003 beta-Primeveroside beta-Primeveroside C11H19O10R 312 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O 2220;13615 C11531 ALPHA-6-O-BETA-D-XYLOPYRANOSYL-BETA-D- cpd08365 MNXM3880 beta-Primeverose beta-Primeverose C11H20O10 312 ModelSEED 0 1 0 null 0 -338.54 2.83666 null null null O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O QYNRIDLOTGRNML-IGQSMMPPSA-N 16405;12199;2219 InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4-,5+,6-,7+,8-,9-,10-,11+/m1/s1 C11535 cpd08366 MNXM1348 (2R)-Phosphosulfolactate (2R)-Phosphosulfolactate C3H3O9PS 247 ModelSEED -4 1 0 null 0 -454.152 0.782563 null null null [O-]C(=O)[C@@H](OP(=O)([O-])[O-])CS(=O)(=O)[O-] CABHHUMGNFUZCZ-REOHCLBHSA-J 15597;11648;32896;10859;1265 InChI=1S/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/p-4/t2-/m0/s1 C11536 CPD-366 cpd08367 MNXM530 (2R)-3-Sulfolactate (2R)-3-Sulfolactate C3H4O6S 168 ModelSEED -2 1 0 null 0 -241.652 0.776531 null null null [O-]C(=O)[C@H](CS(=O)(=O)[O-])O CQQGIWJSICOUON-REOHCLBHSA-L 48291;11890;16071;1667;38022;39945;58738 InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2/t2-/m0/s1 C11537 CPD-367 cpd08368 MNXM1420 copre2 Cobalt-precorrin 2 C42H38CoN4O16 913.7015 ModelSEED -8 1 0 null 0 10000000 10000000 null null null C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=CC3=[N+]4C(Cc5c(CCC([O-])=O)c(CC([O-])=O)c6C=C7[N+]8=C(C=C1N2[Co--]48n56)[C@@H](CCC([O-])=O)[C@]7(C)CC([O-])=O)=C(CCC([O-])=O)C3CC([O-])=O BKIWSQUNFCJSOI-HZUOBFSFSA-E 60053 InChI=1S/C42H47N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h14-16,21,23-24H,3-13,17-18H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-1;+2/p-9/b31-15-;/t21?,23-,24-,41+,42+;/m1./s1 copre2 CPD-9039 cpd08369 MNXM92204 copre3 Cobalt-precorrin 3 C43H40CoN4O16 929 ModelSEED -8 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H]1C2=Cc3[nH]c(c(c3CC(=O)[O-])CCC(=O)[O-])Cc3n4[Co]N2C(=CC2=NC(=C(c4c(c3CCC(=O)[O-])CC(=O)[O-])C)[C@@]([C@@H]2CCC(=O)[O-])(C)CC(=O)[O-])[C@@]1(C)CC(=O)[O-] FKTVLCPLZMVWHD-LPFAUARPSA-E 3791;60060 InChI=1S/C43H49N4O16.Co/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30;/h15-16,22,24-25H,4-14,17-18H2,1-3H3,(H9,44,45,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q-1;+2/p-9/b41-19-;/t22?,24-,25-,42+,43+;/m1./s1 C11539 copre3 CPD-9040 cpd08370 MNXM2361 copre4 Cobalt-precorrin 4 C44H43CoN4O16 943 ModelSEED -7 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H]1C2=CC3=NC(=Cc4n5[Co]N2C2([C@@]1(C)CC(=O)O[CH]2C)C1=C(CC(=O)[O-])[C@@](C(=N1)Cc5c(c4CC(=O)[O-])CCC(=O)[O-])(C)CCC(=O)[O-])[C@H]([C@]3(C)CC(=O)[O-])CCC(=O)[O-] VHHGJROBFDFFAE-QTESGACZSA-F 3792;60061 InChI=1S/C44H51N4O16.Co/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20;/h15,17,20,23-24H,5-14,16,18-19H2,1-4H3,(H8,46,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-1;+2/p-8/b28-15-;/t20?,23-,24-,41-,42+,43+,44?;/m1./s1 C11540 copre4 CPD-9041 cpd08371 MNXM47436 copre5 Cobalt-precorrin 5 C45H45CoN4O16 958 ModelSEED -7 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H]1C2=NC3([C@@]1(C)CC(=O)O[CH]3C)C1=N/C(=C\C3=N[C@](CC4=C([C@](/C(=C/2)/N4[Co])(C)CC(=O)[O-])CCC(=O)[O-])(C)C(=C3CCC(=O)[O-])CC(=O)[O-])/[C@]([CH]1CC(=O)[O-])(C)CCC(=O)[O-] CMNLELJQIRWSFR-GFSZXBFJSA-M 3793 InChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24,26H,6-15,18-20H2,1-5H3,(H8,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-1/b30-16-;/t21?,24-,26?,41-,42+,43+,44+,45?;/m1./s1 C11541 copre5 cpd08372 MNXM91523 copre6 Cobalt-precorrin 6 C44H45CoN4O16 945 ModelSEED -7 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H]1/C/2=C/C3=NC(=C([C@]3(C)CC(=O)[O-])CCC(=O)[O-])C[C@]3(C)N=C(CC4=NC(=C(CC(=O)[O-])[C@@]4(C)CCC(=O)[O-])[C@@]([C@@]1(C)CC(=O)[O-])(N2[Co])C)C(=C3CC(=O)[O-])CCC(=O)[O-] DFFFCFUPOVLDTP-IICGDJHVSA-N InChI=1S/C44H54N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23H,6-16,18-20H2,1-5H3,(H9,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64);/q;+2/t23-,40-,41+,42+,43+,44+;/m1./s1 C11542 copre6 cpd08373 MNXM2653 codhpre6 Cobalt-precorrin 6B C44H47CoN4O16 947 ModelSEED -7 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H]1/C/2=C/C3=NC(=C([C@]3(C)CC(=O)[O-])CCC(=O)[O-])C[C@]3(C)N=C(CC4=N[C@@H]([C@@]([C@@]1(C)CC(=O)[O-])(N2[Co])C)[C@H](CC(=O)[O-])[C@@]4(C)CCC(=O)[O-])C(=C3CC(=O)[O-])CCC(=O)[O-] RFBIUXAOZAPWCC-RDKWKEIWSA-E 3789;72780 InChI=1S/C44H56N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23,25,39H,6-16,18-20H2,1-5H3,(H9,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64);/q;+2/p-9/t23-,25+,39-,40-,41+,42+,43+,44+;/m1./s1 C11543 codhpre6 CPD-9044 cpd08374 MNXM1624 manglyc alpha-Mannosylglycerate C9H15O9 267 ModelSEED -1 1 0 null 0 -317.88 1.61553 null null null OC[C@H]1O[C@H](O[C@@H](C(=O)[O-])CO)[C@H]([C@H]([C@@H]1O)O)O DDXCFDOPXBPUJC-SAYMMRJXSA-M 15847;11403;851;57541 InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/p-1/t3-,4-,5-,6+,7+,9-/m1/s1 C11544 manglyc 2-O-ALPHA-MANNOSYL-D-GLYCERATE cpd08375 MNXM145761 copre8 Cobalt-precorrin 8 C45H52CoN4O14 932 ModelSEED -6 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H]1/C/2=C(\C)/C3=[NH+]C(=C([C@]3(C)CC(=O)[O-])CCC(=O)[O-])C[C@]3(C)N=C([CH](C4=N[C@@H]([C@@]([C@@]1(C)CC(=O)[O-])(N2[Co])C)[C@H](CC(=O)[O-])[C@@]4(C)CCC(=O)[O-])C)C(=C3C)CCC(=O)[O-] DPVDDBUQBNNVPO-WTEINHRPSA-F 3795;70792 InChI=1S/C45H60N4O14.Co/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57;/h21,26-27,40H,9-20H2,1-8H3,(H8,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-8/t21?,26-,27+,40-,41-,42+,43+,44+,45+;/m1./s1 C11545 codscl8x;copre8 CPD-9045 cpd08376 MNXM3817 2-(beta-D-Glucosyl)-sn-glycerol 2-(beta-D-Glucosyl)-sn-glycerol C9H18O8 254 ModelSEED 0 1 0 null 0 -274.66 1.67654 null null null OCC(O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)CO AQTKXCPRNZDOJU-SYHAXYEDSA-N 17765;11467;133635;979 InChI=1S/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6-,7+,8-,9-/m1/s1 glcglyc 2-BETA-D-GLUCOSYL-SN-GLYCEROL cpd08377 MNXM1620 mi1456p Inositol 1,4,5,6-tetrakisphosphate C6H12O18P4 496 ModelSEED -4 1 0 null 0 -1069.96 1.46547 null null null O[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]([C@@H]([C@@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-] MRVYFOANPDTYBY-YORTWTKJSA-F HMDB04527 2023935;2024012 16067;11362;811;57627 InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4-,5+,6+/m1/s1 C11555 INOSITOL-1456-TETRAKISPHOSPHATE cpd08378 MNXM32739 1-Carbazol-9-yl-3-(3,5-dimethylpyrazol-1-yl)-propan-2-ol 1-Carbazol-9-yl-3-(3,5-dimethylpyrazol-1-yl)-propan-2-ol C20H21N3O 319 ModelSEED 0 1 0 null 0 102.37 3.19734 null null null O[CH](Cn1c2ccccc2c2c1cccc2)Cn1nc(cc1C)C OMHHJCAKLOMROZ-UHFFFAOYSA-N 616 InChI=1S/C20H21N3O/c1-14-11-15(2)23(21-14)13-16(24)12-22-19-9-5-3-7-17(19)18-8-4-6-10-20(18)22/h3-11,16,24H,12-13H2,1-2H3 C11560 cpd08379 MNXM34670 2-(4-Chloro-3,5-dimethylphenoxy)-N-(2-phenyl-2H-benzotriazol-5-yl)- acetamide 2-(4-Chloro-3,5-dimethylphenoxy)-N-(2-phenyl-2H-benzotriazol-5-yl)- acetamide C22H19ClN4O2 406 ModelSEED 0 1 0 null 0 64.57 3.10482 null null null O=C(Nc1ccc2c(c1)nn(n2)c1ccccc1)COc1cc(C)c(c(c1)C)Cl SPTYBDFZJXCPIT-UHFFFAOYSA-N 968 InChI=1S/C22H19ClN4O2/c1-14-10-18(11-15(2)22(14)23)29-13-21(28)24-16-8-9-19-20(12-16)26-27(25-19)17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H,24,28) C11561 cpd08380 MNXM63338 N-[2-(4-Chloro-phenyl)-acetyl]-N'-(4,7-dimethyl-quinazolin-2-yl)- guanidine N-[2-(4-Chloro-phenyl)-acetyl]-N'-(4,7-dimethyl-quinazolin-2-yl)- guanidine C19H18ClN5O 367 ModelSEED 0 1 0 null 0 101.57 4.00908 null null null Clc1ccc(cc1)CC(=O)/N=C(/Nc1nc(C)c2c(n1)cc(cc2)C)\N INZNPXHWACTNAT-UHFFFAOYSA-N InChI=1S/C19H18ClN5O/c1-11-3-8-15-12(2)22-19(23-16(15)9-11)25-18(21)24-17(26)10-13-4-6-14(20)7-5-13/h3-9H,10H2,1-2H3,(H3,21,22,23,24,25,26) C11562 cpd08381 MNXM32729 1-Benzyl-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isoquinoline 1-Benzyl-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isoquinoline C25H21N3O2 395 ModelSEED 0 1 0 null 0 128.52 3.49393 null null null COc1cc2cnc3c(c2cc1OC)c(Cc1ccccc1)nn3c1ccccc1 PEWFNMCLKSQIOA-UHFFFAOYSA-N 611 InChI=1S/C25H21N3O2/c1-29-22-14-18-16-26-25-24(20(18)15-23(22)30-2)21(13-17-9-5-3-6-10-17)27-28(25)19-11-7-4-8-12-19/h3-12,14-16H,13H2,1-2H3 C11563 cpd08382 MNXM63198 N-(3-Benzooxazol-2-yl-4-hydroxy-phenyl)-2-p-tolyloxyacetamide N-(3-Benzooxazol-2-yl-4-hydroxy-phenyl)-2-p-tolyloxyacetamide C22H18N2O4 374 ModelSEED 0 1 0 null 0 -19.09 2.89314 null null null O=C(Nc1ccc(c(c1)c1nc2c(o1)cccc2)O)COc1ccc(cc1)C HPLQXQMAOFYMSV-UHFFFAOYSA-N 7088 InChI=1S/C22H18N2O4/c1-14-6-9-16(10-7-14)27-13-21(26)23-15-8-11-19(25)17(12-15)22-24-18-4-2-3-5-20(18)28-22/h2-12,25H,13H2,1H3,(H,23,26) C11564 cpd08383 MNXM39261 8-Allyl-2-phenyl-8H-1,3a,8-triaza-cyclopenta[a]indene 8-Allyl-2-phenyl-8H-1,3a,8-triaza-cyclopenta[a]indene C18H15N3 273 ModelSEED 0 1 0 null 0 159.73 2.53224 null null null C=CCn1c2ccccc2n2c1nc(c2)c1ccccc1 SSXFTSIOKPEQLA-UHFFFAOYSA-N 2307 InChI=1S/C18H15N3/c1-2-12-20-16-10-6-7-11-17(16)21-13-15(19-18(20)21)14-8-4-3-5-9-14/h2-11,13H,1,12H2 C11565 cpd08384 MNXM36191 3-(4-Chloro-benzyl)-5-(2-methoxy-phenyl)-[1,2,4]oxadiazole 3-(4-Chloro-benzyl)-5-(2-methoxy-phenyl)-[1,2,4]oxadiazole C16H13ClN2O2 300 ModelSEED 0 1 0 null 0 27.82 2.44613 null null null COc1ccccc1c1onc(n1)Cc1ccc(cc1)Cl XARXXOJWHQUSIS-UHFFFAOYSA-N 1428 InChI=1S/C16H13ClN2O2/c1-20-14-5-3-2-4-13(14)16-18-15(19-21-16)10-11-6-8-12(17)9-7-11/h2-9H,10H2,1H3 C11566 cpd08385 MNXM35411 2-Phenethylsulfanyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3- d]pyrimidin-4-ylamine 2-Phenethylsulfanyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3- d]pyrimidin-4-ylamine C18H19N3S2 341 ModelSEED 0 1 0 null 0 153.73 4.21418 null null null Nc1nc(SCCc2ccccc2)nc2c1c1CCCCc1s2 SGJOGZCAZRQAMZ-UHFFFAOYSA-N 1263 InChI=1S/C18H19N3S2/c19-16-15-13-8-4-5-9-14(13)23-17(15)21-18(20-16)22-11-10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H2,19,20,21) C11567 cpd08386 MNXM31242 (5,12,13-Triaza-indeno[1,2-b]anthracen-13-yl)-acetic acid ethyl ester (5,12,13-Triaza-indeno[1,2-b]anthracen-13-yl)-acetic acid ethyl ester C22H17N3O2 355 ModelSEED 0 1 0 null 0 60.561 4.11027 null null null CCOC(=O)Cn1c2ccccc2c2c1nc1cc3ccccc3cc1n2 AKCPGFVZRKPWCP-UHFFFAOYSA-N 235 InChI=1S/C22H17N3O2/c1-2-27-20(26)13-25-19-10-6-5-9-16(19)21-22(25)24-18-12-15-8-4-3-7-14(15)11-17(18)23-21/h3-12H,2,13H2,1H3 C11568 cpd08387 MNXM34302 2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)bis-phenol 2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)bis-phenol C20H15N3O2 329 ModelSEED 0 1 0 null 0 67.73 2.8721 null null null Oc1ccccc1c1nn(c(n1)c1ccccc1O)c1ccccc1 ZSVXKCSZMLMPBW-UHFFFAOYSA-N 855 InChI=1S/C20H15N3O2/c24-17-12-6-4-10-15(17)19-21-20(16-11-5-7-13-18(16)25)23(22-19)14-8-2-1-3-9-14/h1-13,24-25H C11569 cpd08388 MNXM34650 2-(2-Chloro-phenyl)-5-(5-methylthiophen-2-yl)-[1,3,4]oxadiazole 2-(2-Chloro-phenyl)-5-(5-methylthiophen-2-yl)-[1,3,4]oxadiazole C13H9ClN2OS 276 ModelSEED 0 1 0 null 0 54.87 2.53476 null null null Cc1ccc(s1)c1nnc(o1)c1ccccc1Cl YYYQPKTVZBOSKG-UHFFFAOYSA-N 963 InChI=1S/C13H9ClN2OS/c1-8-6-7-11(18-8)13-16-15-12(17-13)9-4-2-3-5-10(9)14/h2-7H,1H3 C11570 cpd08389 MNXM35403 2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole 2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole C16H16N2S 268 ModelSEED 0 1 0 null 0 128.29 3.34886 null null null Cc1ccc(cc1)c1cn2c(n1)sc1c2CCCC1 IMUKUMUNZJILCG-UHFFFAOYSA-N 92551 InChI=1S/C16H16N2S/c1-11-6-8-12(9-7-11)13-10-18-14-4-2-3-5-15(14)19-16(18)17-13/h6-10H,2-5H2,1H3 C11571 cpd08390 MNXM38473 6,8-Di-DMA-chrysin 6,8-Di-DMA-chrysin C25H25O4 389 ModelSEED -1 1 0 null 0 -10.18 2.81304 null null null CC(=CCc1c2oc(cc(c2c(c(c1=O)CC=C(C)C)O)O)c1ccccc1)C RGGJEENSFLRVRP-UHFFFAOYSA-M 2155 InChI=1S/C25H26O4/c1-15(2)10-12-18-23(27)19(13-11-16(3)4)25-22(24(18)28)20(26)14-21(29-25)17-8-6-5-7-9-17/h5-11,14,27-28H,12-13H2,1-4H3/p-1 C11573 cpd08391 MNXM38687 6-Geranylchrysin 6-Geranylchrysin C25H26O4 390 ModelSEED 0 1 0 null 0 -15.63 2.52665 null null null C/C(=C\Cc1c(=[O+])cc2c(c1[O-])c([O-])cc(o2)c1ccccc1)/CCC=C(C)C ZGOCQRKXVIGZMZ-SFQUDFHCSA-M 2185 InChI=1S/C25H26O4/c1-16(2)8-7-9-17(3)12-13-19-20(26)14-23-24(25(19)28)21(27)15-22(29-23)18-10-5-4-6-11-18/h4-6,8,10-12,14-15,26,28H,7,9,13H2,1-3H3/p-1/b17-12+ C11574 cpd08392 MNXM39351 8-Geranylchrysin 8-Geranylchrysin C25H26O4 390 ModelSEED 0 1 0 null 0 -15.63 2.52665 null null null C/C(=C\Cc1c(=[O+])cc(c2c1oc(cc2[O-])c1ccccc1)[O-])/CCC=C(C)C LUWBCNVXYBOLTM-SFQUDFHCSA-M 2321 InChI=1S/C25H26O4/c1-16(2)8-7-9-17(3)12-13-19-20(26)14-21(27)24-22(28)15-23(29-25(19)24)18-10-5-4-6-11-18/h4-6,8,10-12,14-15,26-27H,7,9,13H2,1-3H3/p-1/b17-12+ C11575 cpd08393 MNXM723507 6-(3,3-DMA)galangin 6-(3,3-DMA)galangin C20H17O5 337 ModelSEED -1 1 0 null 0 -73.28 2.60789 null null null CC(=CCC1=C([O-])c2c(=CC1=[O+])[oH+]c(c(c2[O-])[O-])c1ccccc1)C DLUFCWQGHRQRMG-UHFFFAOYSA-M 2160 InChI=1S/C20H18O5/c1-11(2)8-9-13-14(21)10-15-16(17(13)22)18(23)19(24)20(25-15)12-6-4-3-5-7-12/h3-8,10,21-22,24H,9H2,1-2H3/p-1 C11576 cpd08394 MNXM521776 3-Methylgalangin 3-Methylgalangin C16H12O5 284 ModelSEED 0 1 0 null 0 -92.17 2.32689 null null null COc1c(oc2c(c1[O-])c([O-])cc(=[O+])c2)c1ccccc1 LYISDADPVOHJBJ-UHFFFAOYSA-M HMDB29522 1602 InChI=1S/C16H12O5/c1-20-16-14(19)13-11(18)7-10(17)8-12(13)21-15(16)9-5-3-2-4-6-9/h2-8,17-18H,1H3/p-1 C11577 cpd08395 MNXM39251 8-(3,3-DMA)-3-methylgalangin 8-(3,3-DMA)-3-methylgalangin C21H19O5 351 ModelSEED -1 1 0 null 0 -58.63 2.64184 null null null COc1c(oc2c(c1=O)c(O)cc(c2CC=C(C)C)[O-])c1ccccc1 OYPUUKBKGMMPPS-UHFFFAOYSA-M 2304 InChI=1S/C21H20O5/c1-12(2)9-10-14-15(22)11-16(23)17-18(24)21(25-3)19(26-20(14)17)13-7-5-4-6-8-13/h4-9,11,22-23H,10H2,1-3H3/p-1 C11578 cpd08396 MNXM39248 8-(1,1-DMA)-3-methylgalangin 8-(1,1-DMA)-3-methylgalangin C21H19O5 351 ModelSEED -1 1 0 null 0 -61.96 2.64623 null null null COc1c(oc2c(c1[O-])c([O-])cc(=[O+])c2C(C=C)(C)C)c1ccccc1 AFLRJCXCYQMRGE-UHFFFAOYSA-M 2302 InChI=1S/C21H20O5/c1-5-21(2,3)16-14(23)11-13(22)15-17(24)20(25-4)18(26-19(15)16)12-9-7-6-8-10-12/h5-11,22-23H,1H2,2-4H3/p-1 C11579 cpd08397 MNXM94324 8-(1,1-DMA)kaempferide 8-(1,1-DMA)kaempferide C21H19O6 367 ModelSEED -1 1 0 null 0 -101.44 2.77671 null null null C=CC(C1=c2[oH+]c(c3ccc(cc3)OC)c(c(c2C(=CC1=[O+])[O-])[O-])[O-])(C)C ZETKATWNOCCPNF-UHFFFAOYSA-M 2301 InChI=1S/C21H20O6/c1-5-21(2,3)16-14(23)10-13(22)15-17(24)18(25)19(27-20(15)16)11-6-8-12(26-4)9-7-11/h5-10,22-23,25H,1H2,2-4H3/p-1 C11580 CPD-14974 cpd08398 MNXM39249 8-(1,1-DMA)galangin 8-(1,1-DMA)galangin C20H17O5 337 ModelSEED -1 1 0 null 0 -76.61 2.61234 null null null C=CC(C1=c2[oH+]c(c3ccccc3)c(c(c2C(=CC1=[O+])[O-])[O-])[O-])(C)C VEXSVXVQCSMKRX-UHFFFAOYSA-M 2303;420481 InChI=1S/C20H18O5/c1-4-20(2,3)15-13(22)10-12(21)14-16(23)17(24)18(25-19(14)15)11-8-6-5-7-9-11/h4-10,21-22,24H,1H2,2-3H3/p-1 C11581 cpd08399 MNXM34962 o-Chlorophenylhydrazine hydrochloride o-Chlorophenylhydrazine hydrochloride C6H7ClN2 142 ModelSEED 0 1 0 null 0 38.78 1.12578 null null null NNc1ccccc1Cl.Cl ADODRSVGNHNKAT-UHFFFAOYSA-N 1046 InChI=1S/C6H7ClN2.ClH/c7-5-3-1-2-4-6(5)9-8;/h1-4,9H,8H2;1H C11582 cpd08400 MNXM10187 4-Glutathionyl cyclophosphamide 4-Glutathionyl cyclophosphamide C17H29Cl2N5O8PS 564 ModelSEED -1 1 0 null 0 10000000 10000000 null null null ClCCN(P1(=O)OCC[CH](N1)SC[CH](C(=O)NCC(=O)[O-])NC(=O)CC[CH](C(=O)[O-])[NH3+])CCCl CXEDBYAXQXFDHD-UHFFFAOYSA-M HMDB60387 1831 InChI=1S/C17H30Cl2N5O8PS/c18-4-6-24(7-5-19)33(31)23-14(3-8-32-33)34-10-12(16(28)21-9-15(26)27)22-13(25)2-1-11(20)17(29)30/h11-12,14H,1-10,20H2,(H,21,28)(H,22,25)(H,23,31)(H,26,27)(H,29,30)/p-1 C11583 cpd08401 MNXM37643 4-Methylumbelliferyl glucuronide 4-Methylumbelliferyl glucuronide C16H15O9 351 ModelSEED -1 1 0 null 0 -268.78 2.26632 null null null [O-]C(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@@H]([C@H]([C@@H]1O)O)O ARQXEQLMMNGFDU-JHZZJYKESA-M 1904 InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/p-1/t11-,12-,13+,14-,16+/m0/s1 C11584 cpd08402 MNXM37645 4-Methylumbelliferyl sulfate 4-Methylumbelliferyl sulfate C10H7O6S 255 ModelSEED -1 1 0 null 0 -181.58 1.82257 null null null O=c1cc(C)c2c(o1)cc(cc2)OS(=O)(=O)[O-] FUYLLJCBCKRIAL-UHFFFAOYSA-M 1905 InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)/p-1 C11585 cpd08403 MNXM41511 1-Naphthyl glucuronide 1-Naphthyl glucuronide C16H15O7 319 ModelSEED -1 1 0 null 0 -201.789 2.61247 null null null [O-]C(=O)[C@H]1O[C@@H](Oc2cccc3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O KEQWBZWOGRCILF-JHZZJYKESA-M 10320 InChI=1S/C16H16O7/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-14,16-19H,(H,20,21)/p-1/t11-,12-,13+,14-,16+/m0/s1 C11586 cpd08404 MNXM44653 BQ 123 BQ 123 C31H41N6O7 609 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@H](NC1=O)Cc1c[nH]c2c1cccc2)CC(=O)[O-])C(C)C)C VYCMAAOURFJIHD-PJNXIOHISA-M 2965 InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/p-1/t21-,22+,23+,24-,26+/m0/s1 C11587 cpd08405 MNXM163340 cechddd cis-3-(3-carboxyethyl)-3,5-cyclohexadiene-1,2-diol C9H11O4 183 ModelSEED -1 1 0 null 0 -120.92 1.17155 null null null [O-]C(=O)CCC1=CC=C[C@@H]([C@@H]1O)O RKDFGWAXBBGKMR-IONNQARKSA-M 10472;60089 InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/p-1/t7-,9+/m0/s1 C11588 cpd08406 MNXM44655 BQ 518 BQ 518 C32H37N6O7S 649 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@H](NC1=O)Cc1c[nH]c2c1cccc2)CC(=O)[O-])c1cccs1)C KXUDUVUGZWJNHV-QEXRHJMMSA-M 2967 InChI=1S/C32H38N6O7S/c1-17(2)13-21-28(41)34-22(14-18-16-33-20-8-4-3-7-19(18)20)29(42)36-23(15-26(39)40)32(45)38-11-5-9-24(38)30(43)37-27(31(44)35-21)25-10-6-12-46-25/h3-4,6-8,10,12,16-17,21-24,27,33H,5,9,11,13-15H2,1-2H3,(H,34,41)(H,35,44)(H,36,42)(H,37,43)(H,39,40)/p-1/t21-,22+,23+,24-,27+/m0/s1 C11589 cpd08407 MNXM43378 Beauvericin Beauvericin C45H57N3O9 783 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC([CH]1OC(=O)[CH](Cc2ccccc2)N(C)C(=O)[CH](OC(=O)[CH](N(C(=O)[CH](OC(=O)[CH](N(C1=O)C)Cc1ccccc1)C(C)C)C)Cc1ccccc1)C(C)C)C GYSCAQFHASJXRS-FFCOJMSVSA-N 3000 InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1 C11590 cpd08408 MNXM37084 DIDS DIDS C16H8N2O6S4 452 ModelSEED -2 1 0 null 0 10000000 10000000 null null null S=C=Nc1ccc(c(c1)S(=O)(=O)[O-])/C=C/c1ccc(cc1S(=O)(=O)[O-])N=C=S YSCNMFDFYJUPEF-OWOJBTEDSA-L 36511;4286 InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/p-2/b2-1+ C11591 CPD-8783 cpd08409 MNXM50599 Diethyl pyrocarbonate Diethyl pyrocarbonate C6H10O5 162 ModelSEED 0 1 0 null 0 -177.86 0.978345 null null null CCOC(=O)OC(=O)OCC FFYPMLJYZAEMQB-UHFFFAOYSA-N HMDB32873 59051;4525 InChI=1S/C6H10O5/c1-3-9-5(7)11-6(8)10-4-2/h3-4H2,1-2H3 C11592 DIETHYLPYROCARBONATE cpd08410 MNXM51760 E3040 E3040 C16H17N3OS 299 ModelSEED 0 1 0 null 0 63.41 2.75711 null null null CNc1sc2c(n1)c(Cc1cccnc1)c(c(c2C)O)C IONAQTGMWFXHIX-UHFFFAOYSA-N 4732 InChI=1S/C16H17N3OS/c1-9-12(7-11-5-4-6-18-8-11)13-15(10(2)14(9)20)21-16(17-3)19-13/h4-6,8,20H,7H2,1-3H3,(H,17,19) C11593 cpd08411 MNXM51762 E3040 sulfate E3040 sulfate C16H16N3O4S2 378 ModelSEED -1 1 0 null 0 -51.09 2.8413 null null null CNc1sc2c(n1)c(Cc1cccnc1)c(c(c2C)OS(=O)(=O)[O-])C LPZDTQCWCMPFND-UHFFFAOYSA-M 4734 InChI=1S/C16H17N3O4S2/c1-9-12(7-11-5-4-6-18-8-11)13-15(24-16(17-3)19-13)10(2)14(9)23-25(20,21)22/h4-6,8H,7H2,1-3H3,(H,17,19)(H,20,21,22)/p-1 C11594 cpd08412 MNXM51761 E3040 glucuronide E3040 glucuronide C22H24N3O7S 474 ModelSEED -1 1 0 null 0 -138.29 3.14443 null null null CNc1nc2c(s1)c(C)c(c(c2Cc1cccnc1)C)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O RJBKVKVYNJTHJS-DQSYDGHTSA-M 4733 InChI=1S/C22H25N3O7S/c1-9-12(7-11-5-4-6-24-8-11)13-19(33-22(23-3)25-13)10(2)17(9)31-21-16(28)14(26)15(27)18(32-21)20(29)30/h4-6,8,14-16,18,21,26-28H,7H2,1-3H3,(H,23,25)(H,29,30)/p-1/t14-,15-,16+,18-,21+/m0/s1 C11595 cpd08413 MNXM19700 FMLP FMLP C21H30N3O5S 436 ModelSEED -1 1 0 null 0 -125.48 2.32385 null null null CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])Cc1ccccc1)CC(C)C)NC=O PRQROPMIIGLWRP-BZSNNMDCSA-M 53490 InChI=1S/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)/p-1/t16-,17-,18-/m0/s1 C11596 cpd08414 MNXM55676 Grepafloxacin glucuronide Grepafloxacin glucuronide C25H29FN3O9 534 ModelSEED -1 1 0 null 0 -230.51 3.74553 null null null [O-]C(=O)[C@H]1O[C@@H](OC(=O)c2cn(C3CC3)c3c(c2=O)c(C)c(c(c3)N2CC[NH2+][CH](C2)C)F)[C@@H]([C@H]([C@@H]1O)O)O XFRNDEMKHRYQIZ-NWHISXNDSA-N 5544 InChI=1S/C25H30FN3O9/c1-10-8-28(6-5-27-10)15-7-14-16(11(2)17(15)26)18(30)13(9-29(14)12-3-4-12)24(36)38-25-21(33)19(31)20(32)22(37-25)23(34)35/h7,9-10,12,19-22,25,27,31-33H,3-6,8H2,1-2H3,(H,34,35)/t10?,19-,20-,21+,22-,25-/m0/s1 C11597 cpd08415 MNXM156645 Hydroxylamine hydrochloride Hydroxylamine hydrochloride H3NO 33 ModelSEED 0 1 0 null 0 -38.8954 0.79702 null null null NO.Cl WTDHULULXKLSOZ-UHFFFAOYSA-N 5807 InChI=1S/ClH.H3NO/c;1-2/h1H;2H,1H2 C11598 cpd08416 MNXM57019 IAARh123 IAARh123 C28H19IN5O5 632 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [N-]=[N+]=Nc1ccc(c(c1[125I])[O-])C(=O)Nc1ccc2c(c1)oc1c(c2c2ccccc2C(=O)OC)ccc(=[NH2+])c1 WFZQGPPPBBWCIP-FRTDBYGKSA-N 5845 InChI=1S/C28H18IN5O5/c1-38-28(37)17-5-3-2-4-16(17)24-18-8-6-14(30)12-22(18)39-23-13-15(7-9-19(23)24)32-27(36)20-10-11-21(33-34-31)25(29)26(20)35/h2-13,30,35H,1H3,(H,32,36)/i29-2 C11599 cpd08417 MNXM57020 IACI IACI C26H28IN6O3 599 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[C@H]1C[NH+]2CC[CH]1C[C@H]2[C@@H](c1ccnc2c1cccc2NC(=O)c1cc([125I])c(cc1[O-])N=[N+]=[N-])O VWFWJPJMAFRNET-MQWMPURMSA-N 5846 InChI=1S/C26H27IN6O3/c1-2-14-13-33-9-7-15(14)10-22(33)25(35)17-6-8-29-24-16(17)4-3-5-20(24)30-26(36)18-11-19(27)21(31-32-28)12-23(18)34/h3-6,8,11-12,14-15,22,25,34-35H,2,7,9-10,13H2,1H3,(H,30,36)/t14-,15?,22-,25+/m0/s1/i27-2 C11600 cpd08418 MNXM125595 LDS-751 LDS-751 C21H23ClN2O4S 434 ModelSEED 6 1 0 null 0 10000000 10000000 null null null [O-][Cl](=O)(=O)=O.CC[n+]1c(/C=C/C=C/c2ccc(cc2)N(C)C)sc2c1cccc2 FWTLKTVVDHEQMM-UHFFFAOYSA-M 52099 InChI=1S/C21H23N2S.ClHO4/c1-4-23-19-10-6-7-11-20(19)24-21(23)12-8-5-9-17-13-15-18(16-14-17)22(2)3;2-1(3,4)5/h5-16H,4H2,1-3H3;(H,2,3,4,5)/q+1;/p-1 C11601 cpd08419 MNXM61230 MC-207,110 MC-207,110 C25H31N6O2 447 ModelSEED 1 1 0 null 0 32.931 3.50902 null null null NC(=[NH2+])NCCC[C@@H](C(=O)Nc1ccc2c(c1)cccc2)NC(=O)[C@H](Cc1ccccc1)[NH3+] ZNHUFUZDUQRKBB-VXKWHMMOSA-P 6611 InChI=1S/C25H30N6O2/c26-21(15-17-7-2-1-3-8-17)23(32)31-22(11-6-14-29-25(27)28)24(33)30-20-13-12-18-9-4-5-10-19(18)16-20/h1-5,7-10,12-13,16,21-22H,6,11,14-15,26H2,(H,30,33)(H,31,32)(H4,27,28,29)/p+2/t21-,22-/m0/s1 C11602 cpd08420 MNXM62416 Monochloro-monoglutathionyl melphalan Monochloro-monoglutathionyl melphalan C23H33ClN5O8S 574 ModelSEED -1 1 0 null 0 -241.29 2.35958 null null null ClCCN(c1ccc(cc1)C[CH](C(=O)[O-])[NH3+])CCSC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] FVSFUWLXGAPZDK-RGBJRUIASA-M 6979 InChI=1S/C23H34ClN5O8S/c24-7-8-29(15-3-1-14(2-4-15)11-17(26)23(36)37)9-10-38-13-18(21(33)27-12-20(31)32)28-19(30)6-5-16(25)22(34)35/h1-4,16-18H,5-13,25-26H2,(H,27,33)(H,28,30)(H,31,32)(H,34,35)(H,36,37)/p-1/t16-,17?,18-/m0/s1 C11603 cpd08421 MNXM64017 N-t-Boc-deacetyl-leupeptin N-t-Boc-deacetyl-leupeptin C23H45N6O5 485 ModelSEED 1 1 0 null 0 -153.19 3.02502 null null null O=C[CH](NC(=O)[CH](NC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)CC(C)C)CCCNC(=[NH2+])N DBKWAMISRGINGJ-ABHNRTSZSA-O 7352 InChI=1S/C23H44N6O5/c1-14(2)11-17(19(31)27-16(13-30)9-8-10-26-21(24)25)28-20(32)18(12-15(3)4)29-22(33)34-23(5,6)7/h13-18H,8-12H2,1-7H3,(H,27,31)(H,28,32)(H,29,33)(H4,24,25,26)/p+1/t16?,17?,18-/m0/s1 C11604 cpd08422 MNXM64093 NAc-DNP-Cys NAc-DNP-Cys C11H10N3O7S 328 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@H](C(=O)[O-])CSc1ccc(cc1N(=O)=O)N(=O)=O DKCMLZRPNSABAR-QMMMGPOBSA-M 7426 InChI=1S/C11H11N3O7S/c1-6(15)12-8(11(16)17)5-22-10-3-2-7(13(18)19)4-9(10)14(20)21/h2-4,8H,5H2,1H3,(H,12,15)(H,16,17)/p-1/t8-/m0/s1 C11605 cpd08423 MNXM64094 NAc-FnorLRF-amide NAc-FnorLRF-amide C32H47N8O5 623 ModelSEED 1 1 0 null 0 -74.64 4.01924 null null null CCCC[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N)Cc1ccccc1)CCCNC(=[NH2+])N)NC(=O)[CH](Cc1ccccc1)NC(=O)C GPNWSJNNYYTLLQ-UHFFFAOYSA-O 7427 InChI=1S/C32H46N8O5/c1-3-4-16-24(39-31(45)27(37-21(2)41)20-23-14-9-6-10-15-23)29(43)38-25(17-11-18-36-32(34)35)30(44)40-26(28(33)42)19-22-12-7-5-8-13-22/h5-10,12-15,24-27H,3-4,11,16-20H2,1-2H3,(H2,33,42)(H,37,41)(H,38,43)(H,39,45)(H,40,44)(H4,34,35,36)/p+1 C11606 cpd08424 MNXM63525 NAc-L5Y-amide NAc-L5Y-amide C41H69N7O8 787 ModelSEED 0 1 0 null 0 -216.29 4.73892 null null null Oc1ccc(cc1)C[CH](C(=O)N)NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C PKAUOYHYQUVDTL-UHFFFAOYSA-N 7188 InChI=1S/C41H69N7O8/c1-22(2)16-31(43-27(11)49)37(52)45-33(18-24(5)6)39(54)47-35(20-26(9)10)41(56)48-34(19-25(7)8)40(55)46-32(17-23(3)4)38(53)44-30(36(42)51)21-28-12-14-29(50)15-13-28/h12-15,22-26,30-35,50H,16-21H2,1-11H3,(H2,42,51)(H,43,49)(H,44,53)(H,45,52)(H,46,55)(H,47,54)(H,48,56) C11607 cpd08425 MNXM64111 Nafenopin glucuronide Nafenopin glucuronide C26H29O9 485 ModelSEED -1 1 0 null 0 -237.42 2.6143 null null null [O-]C(=O)[C@H]1O[C@@H](OC(=O)C(Oc2ccc(cc2)[CH]2CCCc3c2cccc3)(C)C)[C@@H]([C@H]([C@@H]1O)O)O JGFJGYHYYUXOAR-OWOUXODFSA-M 7450 InChI=1S/C26H30O9/c1-26(2,25(32)34-24-21(29)19(27)20(28)22(33-24)23(30)31)35-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18-22,24,27-29H,5,7,9H2,1-2H3,(H,30,31)/p-1/t18?,19-,20-,21+,22-,24-/m0/s1 C11608 cpd08426 MNXM64628 Nigericin Nigericin C40H67O11 723 ModelSEED -1 1 0 null 0 -326.26 7.38864 null null null CO[C@@H]1C[C@@H](C[C@H]2CC[C@@H]([C@@H](O2)[C@H](C(=O)[O-])C)C)O[C@@]2([C@@H]1C)O[C@](C[C@H]2C)(C)[C@H]1CC[C@@](O1)(C)[C@@H]1O[C@H](C[C@@H]1C)[C@H]1O[C@@](O)(CO)[C@@H](C[C@@H]1C)C DANUORFCFTYTSZ-SJSJOXFOSA-M 7569;530451 InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/p-1/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+/m0/s1 C11609 cpd08427 MNXM73280 Pepsinostreptin Pepsinostreptin C33H60N5O9 670 ModelSEED -1 1 0 null 0 -299.81 3.93394 null null null CC(C[C@@H]([C@H](CC(=O)N[C@H](C(=O)N[C@H]([C@H](CC(=O)[O-])O)CC(C)C)C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C(C)C)C QNPQJKICJQEMBY-DAOOESDTSA-M 7988 InChI=1S/C33H61N5O9/c1-16(2)12-22(36-32(46)28(18(5)6)38-33(47)29(19(7)8)37-30(44)20(9)10)24(39)14-26(41)34-21(11)31(45)35-23(13-17(3)4)25(40)15-27(42)43/h16-25,28-29,39-40H,12-15H2,1-11H3,(H,34,41)(H,35,45)(H,36,46)(H,37,44)(H,38,47)(H,42,43)/p-1/t21-,22-,23-,24-,25-,28-,29-/m0/s1 C11610 cpd08428 MNXM16055 Phenylglucoside Phenylglucoside C12H16O6 256 ModelSEED 0 1 0 null 0 -168.38 1.73501 null null null null NEZJDVYDSZTRFS-RMPHRYRLSA-N 8083 InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12-/m1/s1 C03097;C11611 CPD0-1667 cpd08429 MNXM78072 Mikamycin B Mikamycin B C45H54N8O10 866 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH]1NC(=O)[CH](NC(=O)c2ncccc2[O-])[CH](C)OC(=O)[CH](NC(=O)[CH]2N(C(=O)[CH](N(C(=O)[CH]3N(C1=O)CCC3)C)Cc1ccc(cc1)N(C)C)CCC(=O)C2)c1ccccc1 YGXCETJZBDTKRY-DZCVGBHJSA-N 8417 InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)/t26-,31-,32+,33+,34+,36+,37+/m1/s1 C11615 cpd08430 MNXM78073 Pristinamycin IB Pristinamycin IB C44H52N8O10 852 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNc1ccc(cc1)C[CH]1C(=O)N2CCC(=O)C[CH]2C(=O)N[CH](C(=O)O[CH]([CH](C(=O)N[CH](C(=O)N2[CH](C(=O)N1C)CCC2)CC)NC(=O)c1ncccc1[O-])C)c1ccccc1 PCOXSOQWQVRJCH-UHFFFAOYSA-N 8418 InChI=1S/C44H52N8O10/c1-5-30-41(58)51-21-10-13-31(51)42(59)50(4)33(23-26-15-17-28(45-3)18-16-26)43(60)52-22-19-29(53)24-32(52)38(55)49-36(27-11-7-6-8-12-27)44(61)62-25(2)35(39(56)47-30)48-40(57)37-34(54)14-9-20-46-37/h6-9,11-12,14-18,20,25,30-33,35-36,45,54H,5,10,13,19,21-24H2,1-4H3,(H,47,56)(H,48,57)(H,49,55) C11616 cpd08431 MNXM78074 Pristinamycin IC Pristinamycin IC C44H52N8O10 852 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CCN2[CH](C1)C(=O)N[CH](C(=O)O[CH](C)[CH](NC(=O)c1ncccc1[O-])C(=O)N[CH](C(=O)N1[CH](C(=O)N([CH](C2=O)Cc2ccc(cc2)N(C)C)C)CCC1)C)c1ccccc1 BYRKDHSWMQLYJB-UHFFFAOYSA-N 8419 InChI=1S/C44H52N8O10/c1-25-41(58)51-21-10-13-31(51)42(59)50(5)33(23-27-15-17-29(18-16-27)49(3)4)43(60)52-22-19-30(53)24-32(52)38(55)48-36(28-11-7-6-8-12-28)44(61)62-26(2)35(39(56)46-25)47-40(57)37-34(54)14-9-20-45-37/h6-9,11-12,14-18,20,25-26,31-33,35-36,54H,10,13,19,21-24H2,1-5H3,(H,46,56)(H,47,57)(H,48,55) C11617 cpd08432 MNXM79776 Puromycin dihydrochloride Puromycin dihydrochloride C22H29N7O5 471 ModelSEED 0 1 0 null 0 -5.48 3.45378 null null null OC[C@H]1O[C@H]([C@@H]([CH]1NC(=O)[C@H](Cc1ccc(cc1)OC)[NH3+])O)n1cnc2c1ncnc2N(C)C.Cl.Cl MKSVFGKWZLUTTO-USYAMCSGSA-N 8642 InChI=1S/C22H29N7O5.2ClH/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12;;/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32);2*1H/t14-,15+,16?,18+,22+;;/m0../s1 C11618 cpd08433 MNXM161254 Spectinomycin dihydrochloride Spectinomycin dihydrochloride C14H24N2O7 332 ModelSEED 0 1 0 null 0 -223.06 4.95866 null null null C[NH2+][C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@@]3(O[C@@H]2[C@H]([C@H]1O)[NH2+]C)O.Cl.Cl FOGDPGQSHLLYIK-XYQGXRRISA-N 9216 InChI=1S/C14H24N2O7.2ClH/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14;;/h5,7-13,15-16,18-20H,4H2,1-3H3;2*1H/t5-,7-,8+,9+,10+,11-,12-,13+,14+;;/m1../s1 C11619 cpd08434 MNXM2733 Syringetin Syringetin C17H13O8 345 ModelSEED -1 1 0 null 0 -187.26 2.98009 null null null COc1cc(cc(c1O)OC)c1[oH+]c2=CC(=CC(=[O+])c2c(c1[O-])[O-])[O-] UZMAPBJVXOGOFT-UHFFFAOYSA-M 18215;15144;9378;58412 InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3/p-1 C11620 SYRINGETIN cpd08435 MNXM83468 Tectochrysin Tectochrysin C16H12O4 268 ModelSEED 0 1 0 null 0 -53.91 2.24933 null null null COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1 IRZVHDLBAYNPCT-UHFFFAOYSA-N 9426 InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3 C11621 cpd08436 MNXM161513 Tetramethylrosamine Tetramethylrosamine C24H24ClN2O 391 ModelSEED 1 1 0 null 0 10000000 10000000 null null null ClCc1ccc(cc1)c1c2ccc(=[N+](C)C)cc2oc2c1ccc(c2)N(C)C XUDZMIGAJMGETI-UHFFFAOYSA-N 9494 InChI=1S/C24H24ClN2O/c1-26(2)18-9-11-20-22(13-18)28-23-14-19(27(3)4)10-12-21(23)24(20)17-7-5-16(15-25)6-8-17/h5-14H,15H2,1-4H3/q+1 C11622 cpd08437 MNXM162123 Vinblastine sulfate Vinblastine sulfate C46H59N4O13S 907 ModelSEED -1 1 0 null 0 -171.203 6.38848 null null null [O-]S(=O)(=O)[O-].COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@]1(C[C@@H]2C[N@H+](CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CC[NH+]1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1 KDQAABAKXDWYSZ-JKDPCDLQSA-N 9984 InChI=1S/C46H58N4O9.H2O4S/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7;1-5(2,3)4/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3;(H2,1,2,3,4)/t28-,37+,38-,39-,42+,43-,44-,45+,46+;/m1./s1 C11626 cpd08438 MNXM65858 ortho-Vanadate ortho-Vanadate O4V 115 ModelSEED 7 1 0 null 0 10000000 10000000 null null null O=[V-3](=O)(=O)=O InChI=1S/O4.V/q;;;;-3 C11627 cpd08439 MNXM66185 p-Aminobenzamidine dihydrochloride p-Aminobenzamidine dihydrochloride C7H9N3 135 ModelSEED 0 1 0 null 0 26.41 2.03285 null null null Nc1ccc(cc1)C(=[NH2+])N.Cl.Cl GHEHNICLPWTXJC-UHFFFAOYSA-N 10618 InChI=1S/C7H9N3.2ClH/c8-6-3-1-5(2-4-6)7(9)10;;/h1-4H,8H2,(H3,9,10);2*1H C11628 cpd08440 MNXM65537 omega-COOH-LTE4NAc omega-COOH-LTE4NAc C25H34NO8S 508 ModelSEED -3 1 0 null 0 -195.3 2.52793 null null null [O-]C(=O)CCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)[O-])O)SC[CH](C(=O)[O-])NC(=O)C CDLXVLKWNIXANF-KNJAQYGHSA-K 10613 InChI=1S/C25H37NO8S/c1-19(27)26-20(25(33)34)18-35-22(21(28)14-13-17-24(31)32)15-11-9-7-5-3-2-4-6-8-10-12-16-23(29)30/h3-7,9,11,15,20-22,28H,2,8,10,12-14,16-18H2,1H3,(H,26,27)(H,29,30)(H,31,32)(H,33,34)/p-3/b5-3-,6-4-,9-7+,15-11+/t20?,21-,22+/m0/s1 C11629 cpd08441 MNXM3138 15,16-Dihydrobiliverdin 15,16-Dihydrobiliverdin C33H34N4O6 582 ModelSEED -2 1 0 null 0 -15.37 6.84539 null null null C=CC1=C(C)[C@H](NC1=O)CC1=N/C(=C\c2[nH]c(c(c2CCC(=O)[O-])C)/C=C/2\NC(=O)C(=C2C=C)C)/C(=C1C)CCC(=O)[O-] ZQHDSLZHMAUUQK-ZTYGKHTCSA-L 16790;11325;41866;757;57899 InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,26,35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b27-14-,28-15-/t26-/m1/s1 C11630 1516-DIHYDROBILIVERDIN cpd08442 MNXM2343 9-Riburonosylhypoxanthine 9-Riburonosylhypoxanthine C10H9N4O6 281 ModelSEED -1 1 0 null 0 -144.3 2.72594 null null null [O-]C(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2=O YALKLGGFZOUJBN-SOVPELCUSA-M 17643;12274;2338;58218 InChI=1S/C10H10N4O6/c15-4-5(16)9(20-6(4)10(18)19)14-2-13-3-7(14)11-1-12-8(3)17/h1-2,4-6,9,15-16H,(H,18,19)(H,11,12,17)/p-1/t4-,5+,6-,9+/m0/s1 C11631 CPD-7102 cpd08443 MNXM3340 Polyneuridine aldehyde Polyneuridine aldehyde C21H22N2O3 350 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C\1/CN2[C@H]3C[C@@H]1C([C@@H]2Cc1c3[nH]c2c1cccc2)(C=O)C(=O)OC BRJNQOSDCDNITN-QZQCDTMFSA-N 16829;14858;8311 InChI=1S/C21H22N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,11,15,17-18,22H,8-10H2,1-2H3/b12-3-/t15-,17-,18-,21+/m0/s1 C11632 POLYNEURIDINE-ALDEHYDE cpd08444 MNXM2060 16-Epivellosimine 16-Epivellosimine C19H20N2O 292 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C\1/CN2[C@@H]3[C@H]([C@H]1C[C@H]2c1c(C3)c2c([nH]1)cccc2)C=O MHASSCPGKAMILD-MIOJWWSHSA-N 16425;11329;765 InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15-,17-,18-/m0/s1 C11633 16-EPIVELLOSIMINE cpd08445 MNXM162561 Vellosimine Vellosimine C19H20N2O 292 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C\1/CN2[C@@H]3[C@@H]([C@H]1C[C@H]2c1c(C3)c2c([nH]1)cccc2)C=O MHASSCPGKAMILD-VICVVEARSA-N 18057;15305;57765;58362;9942 InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15+,17-,18-/m0/s1 C11634 VELLOSIMINE cpd08446 MNXM2058 Sarpagan-17-ol Sarpagan-17-ol C19H22N2O 294 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C\1/CN2[C@@H]3[CH]([C@H]1C[C@H]2c1c(C3)c2c([nH]1)cccc2)CO VXTDUGOBAOLMED-HDFJDURCSA-N 16060;11301;696 InChI=1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2-/t13-,15+,17+,18-/m0/s1 C11635 10-DEOXYSARPAGINE cpd08447 MNXM5578 7-Deoxyloganate 7-Deoxyloganate C16H23O9 359 ModelSEED -1 1 0 null 0 -283.48 2.98979 null null null OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)CC3)C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O DSXFHNSGLYXPNG-YDYVGBNJSA-M 2260;76844 InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)/p-1/t6-,7+,9+,10+,11+,12-,13+,15-,16-/m0/s1 C11636 CPD-9981 cpd08448 MNXM5533 3alpha,12alpha-Dihydroxy-5beta-chol-6-enoate 3alpha,12alpha-Dihydroxy-5beta-chol-6-enoate C24H37O4 389 ModelSEED -1 1 0 null 0 -115.59 7.04483 null null null O[C@@H]1CC[C@]2([C@@H](C1)C=C[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)[O-])C)C)C LNOFKAWCANXKAC-LLQZFEROSA-M 73926 InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,14-21,25-26H,4,7-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 C11637 cpd08449 MNXM1213 1-AMINO-PROPAN-2-ONE-3-PHOSPHATE 3-Amino-2-oxopropyl phosphate C3H7NO5P 169 ModelSEED -1 1 0 null 0 -285.41 0.356276 null null null [NH3+]CC(=O)COP(=O)([O-])[O-] HIQNVODXENYOFK-UHFFFAOYSA-M 1449;57279 InChI=1S/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)/p-1 C11638 1-AMINO-PROPAN-2-ONE-3-PHOSPHATE cpd08450 MNXM54853 Pentaacetyl geniposide Pentaacetyl geniposide C27H34O15 598 ModelSEED 0 1 0 null 0 -490.67 3.9222 null null null COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2COC(=O)C)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C LKXMXUPYWQQHNY-JPGAYEHLSA-N 5300 InChI=1S/C27H34O15/c1-12(28)35-9-17-7-8-18-19(25(33)34-6)10-37-26(21(17)18)42-27-24(40-16(5)32)23(39-15(4)31)22(38-14(3)30)20(41-27)11-36-13(2)29/h7,10,18,20-24,26-27H,8-9,11H2,1-6H3/t18-,20-,21-,22-,23+,24-,26+,27+/m1/s1 C11639 cpd08451 MNXM68949 Patrinoside Patrinoside C21H34O11 462 ModelSEED 0 1 0 null 0 -349.18 3.17112 null null null OC[C@H]1[C@@H](O)C[C@H]2[C@@H]1[C@@H](OC=C2CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)CC(C)C BGDMXWQJUGENQP-QPCLWJSESA-N 7941 InChI=1S/C21H34O11/c1-9(2)3-15(25)32-20-16-11(4-13(24)12(16)5-22)10(7-29-20)8-30-21-19(28)18(27)17(26)14(6-23)31-21/h7,9,11-14,16-24,26-28H,3-6,8H2,1-2H3/t11-,12+,13+,14-,16+,17-,18+,19-,20+,21-/m1/s1 C11640 cpd08452 MNXM5335 3',4'-Anhydrovinblastine 3',4'-Anhydrovinblastine C46H57N4O8 793 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCC1=C[C@H]2C[N@@H+](C1)CCc1c([C@@](C2)(C(=O)OC)c2cc3c(cc2OC)N([C@@H]2[C@@]43CC[NH+]3[C@H]4[C@@](CC)(C=CC3)[C@H]([C@]2(O)C(=O)OC)OC(=O)C)C)[nH]c2c1cccc2 FFRFGVHNKJYNOV-DOVUUNBWSA-P 1322 InChI=1S/C46H56N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,21-23,29,38-40,47,54H,8-9,15,17-20,24-26H2,1-7H3/p+2/t29-,38+,39-,40-,43-,44-,45+,46+/m1/s1 C11641 cpd08453 MNXM6654 19-Hydroxytabersonine 19-Hydroxytabersonine C21H24N2O3 352 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[CH]1C[C@@]2(C=CC[NH+]3[C@@H]2[C@@]2(C1=Nc1c2cccc1)CC3)[CH](O)C XDGRXQNYJMQLPU-VFZBCNBRSA-O 797 InChI=1S/C21H24N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-8,13,19,22,24H,9-12H2,1-2H3/p+1/t13?,19-,20-,21-/m0/s1 C11642 cpd08454 MNXM1703 16-Hydroxytabersonine 16-Hydroxytabersonine C21H24N2O3 352 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[CH]1C[C@]2(CC)C=CC[NH+]3[C@@H]2[C@@]2(C1=[NH+]c1c2ccc(c1)[O-])CC3 FXUFRJQCBVSCRZ-ACRUOGEOSA-O 17699;11330;767;58239 InChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/p+1/t19-,20-,21-/m0/s1 C11643 16-HYDROXYTABERSONINE cpd08455 MNXM59699 Lamiide Lamiide C17H26O12 422 ModelSEED 0 1 0 null 0 -406.33 4.12528 null null null OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@@](C)(O)[C@H](C3)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O VFYACENSDOLJGQ-SNONCDODSA-N 6362 InChI=1S/C17H26O12/c1-16(24)8(19)3-17(25)6(13(23)26-2)5-27-15(12(16)17)29-14-11(22)10(21)9(20)7(4-18)28-14/h5,7-12,14-15,18-22,24-25H,3-4H2,1-2H3/t7-,8+,9-,10+,11-,12-,14+,15+,16+,17+/m1/s1 C11644 cpd08456 MNXM59702 Lamioside Lamioside C18H28O11 420 ModelSEED 0 1 0 null 0 -366.93 4.10041 null null null OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@@](C)(OC(=O)C)C[C@H]3O)O)C)[C@@H]([C@H]([C@@H]1O)O)O KPUSIQDGYABESP-CJHMEAONSA-N 6365 InChI=1S/C18H28O11/c1-7-6-26-16(28-15-13(24)12(23)11(22)9(5-19)27-15)14-17(3,29-8(2)20)4-10(21)18(7,14)25/h6,9-16,19,21-25H,4-5H2,1-3H3/t9-,10-,11-,12+,13-,14-,15+,16+,17+,18-/m1/s1 C11645 cpd08457 MNXM49107 Deoxyloganin tetraacetate Deoxyloganin tetraacetate C25H34O13 542 ModelSEED 0 1 0 null 0 -429.13 3.67973 null null null COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC[C@@H]2C)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C YAAQITKFMRGHMP-JKYGLUIKSA-N 4419 InChI=1S/C25H34O13/c1-11-7-8-16-17(23(30)31-6)9-33-24(19(11)16)38-25-22(36-15(5)29)21(35-14(4)28)20(34-13(3)27)18(37-25)10-32-12(2)26/h9,11,16,18-22,24-25H,7-8,10H2,1-6H3/t11-,16+,18+,19+,20+,21-,22+,24-,25-/m0/s1 C11646 cpd08458 MNXM49106 Deoxyloganic acid tetraacetate Deoxyloganic acid tetraacetate C24H31O13 527 ModelSEED -1 1 0 null 0 -433.28 3.43792 null null null CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)CC3)C(=O)[O-])[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C HFOBQUGXWUWGIR-PBVDINMUSA-M 4417 InChI=1S/C24H32O13/c1-10-6-7-15-16(22(29)30)8-32-23(18(10)15)37-24-21(35-14(5)28)20(34-13(4)27)19(33-12(3)26)17(36-24)9-31-11(2)25/h8,10,15,17-21,23-24H,6-7,9H2,1-5H3,(H,29,30)/p-1/t10-,15+,17+,18+,19+,20-,21+,23-,24-/m0/s1 C11647 cpd08459 MNXM489587 8-Epideoxyloganin 8-Epideoxyloganin C17H26O9 374 ModelSEED 0 1 0 null 0 -279.33 3.02328 null null null OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](C)CC3)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O KMHXLGLJTQHEIM-OBFZKGLGSA-N 2315 InChI=1S/C17H26O9/c1-7-3-4-8-9(15(22)23-2)6-24-16(11(7)8)26-17-14(21)13(20)12(19)10(5-18)25-17/h6-8,10-14,16-21H,3-5H2,1-2H3/t7-,8-,10-,11-,12-,13+,14-,16+,17+/m1/s1 C11648 cpd08460 MNXM489586 8-Epideoxyloganic acid 8-Epideoxyloganic acid C16H23O9 359 ModelSEED -1 1 0 null 0 -283.48 2.98979 null null null OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](C)CC3)C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O DSXFHNSGLYXPNG-PKUPRILXSA-M 2314 InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)/p-1/t6-,7-,9-,10-,11-,12+,13-,15+,16+/m1/s1 C11649 cpd08461 MNXM39344 8-Epideoxyloganin tetraacetate 8-Epideoxyloganin tetraacetate C25H34O13 542 ModelSEED 0 1 0 null 0 -429.13 3.67973 null null null COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC[C@H]2C)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C YAAQITKFMRGHMP-UMSQOAOASA-N 2316 InChI=1S/C25H34O13/c1-11-7-8-16-17(23(30)31-6)9-33-24(19(11)16)38-25-22(36-15(5)29)21(35-14(4)28)20(34-13(3)27)18(37-25)10-32-12(2)26/h9,11,16,18-22,24-25H,7-8,10H2,1-6H3/t11-,16-,18-,19-,20-,21+,22-,24+,25+/m1/s1 C11650 cpd08462 MNXM489588 8-Epiiridodial 8-Epiiridodial C10H16O2 168 ModelSEED 0 1 0 null 0 -44 1.98794 null null null C[C@@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C OJGPEAXUHQRLNC-PEBGCTIMSA-N 2317 InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8-,9-,10-/m1/s1 C11651 cpd08463 MNXM39348 Boschnaloside Boschnaloside C16H24O8 344 ModelSEED 0 1 0 null 0 -230.78 2.99223 null null null O=CC1=CO[C@H]([C@H]2[C@@H]1CC[C@H]2C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O MRIFZKMKTDPBHR-XLOWEYQUSA-N 2320 InChI=1S/C16H24O8/c1-7-2-3-9-8(4-17)6-22-15(11(7)9)24-16-14(21)13(20)12(19)10(5-18)23-16/h4,6-7,9-16,18-21H,2-3,5H2,1H3/t7-,9-,10-,11-,12-,13+,14-,15+,16+/m1/s1 C11652 cpd08464 MNXM57718 Iridotrial glucoside Iridotrial glucoside C16H24O8 344 ModelSEED 0 1 0 null 0 -230.78 2.99223 null null null O=CC1=CO[C@H]([C@H]2[C@@H]1CC[C@@H]2C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O MRIFZKMKTDPBHR-MDHPXLNESA-N 5969 InChI=1S/C16H24O8/c1-7-2-3-9-8(4-17)6-22-15(11(7)9)24-16-14(21)13(20)12(19)10(5-18)23-16/h4,6-7,9-16,18-21H,2-3,5H2,1H3/t7-,9+,10+,11+,12+,13-,14+,15-,16-/m0/s1 C11653 cpd08465 MNXM83351 Tarennoside Tarennoside C16H22O9 358 ModelSEED 0 1 0 null 0 -254.87 2.99477 null null null OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=CC3)CO)C=O)[C@@H]([C@H]([C@@H]1O)O)O CSSBAEZXGJABKW-SWZHBTMOSA-N 9403 InChI=1S/C16H22O9/c17-3-7-1-2-9-8(4-18)6-23-15(11(7)9)25-16-14(22)13(21)12(20)10(5-19)24-16/h1,4,6,9-17,19-22H,2-3,5H2/t9-,10-,11-,12-,13+,14-,15+,16+/m1/s1 C11654 cpd08466 MNXM42834 Asperuloside tetraacetate Asperuloside tetraacetate C26H30O15 582 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)OCC1=C[C@@H]2C3=C(C(=O)O2)CO[C@H]([C-]13)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C PNJMLKLECQXAHQ-GGHIHTNXSA-N 2882 InChI=1S/C26H30O15/c1-10(27)33-7-15-6-17-20-16(24(32)39-17)8-35-25(19(15)20)41-26-23(38-14(5)31)22(37-13(4)30)21(36-12(3)29)18(40-26)9-34-11(2)28/h6,8,17-23,25-26H,7,9H2,1-5H3/t17-,18+,19+,20-,21+,22-,23+,25-,26-/m0/s1 C11655 cpd08467 MNXM39345 8-Epiiridodial glucoside 8-Epiiridodial glucoside C16H26O7 330 ModelSEED 0 1 0 null 0 -202.48 2.98405 null null null OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](C)CC3)C)[C@@H]([C@H]([C@@H]1O)O)O UKWQRDBDDIGHEQ-XLOWEYQUSA-N 2318 InChI=1S/C16H26O7/c1-7-3-4-9-8(2)6-21-15(11(7)9)23-16-14(20)13(19)12(18)10(5-17)22-16/h6-7,9-20H,3-5H2,1-2H3/t7-,9-,10-,11-,12-,13+,14-,15+,16+/m1/s1 C11656 cpd08468 MNXM57714 Iridodial glucoside tetraacetate Iridodial glucoside tetraacetate C24H34O11 498 ModelSEED 0 1 0 null 0 -352.28 3.44675 null null null CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)CC3)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C WRILMBKQMSIVJG-CUBFQIDASA-N 5966 InChI=1S/C24H34O11/c1-11-7-8-17-12(2)9-30-23(19(11)17)35-24-22(33-16(6)28)21(32-15(5)27)20(31-14(4)26)18(34-24)10-29-13(3)25/h9,11,17-24H,7-8,10H2,1-6H3/t11-,17+,18+,19+,20+,21-,22+,23-,24-/m0/s1 C11657 cpd08469 MNXM39346 8-Epiiridodial glucoside tetraacetate 8-Epiiridodial glucoside tetraacetate C24H34O11 498 ModelSEED 0 1 0 null 0 -352.28 3.44675 null null null CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](C)CC3)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C WRILMBKQMSIVJG-CHBUFIJZSA-N 2319 InChI=1S/C24H34O11/c1-11-7-8-17-12(2)9-30-23(19(11)17)35-24-22(33-16(6)28)21(32-15(5)27)20(31-14(4)26)18(34-24)10-29-13(3)25/h9,11,17-24H,7-8,10H2,1-6H3/t11-,17-,18-,19-,20-,21+,22-,23+,24+/m1/s1 C11658 cpd08470 MNXM33056 10-Hydroxyloganin 10-Hydroxyloganin C17H26O11 406 ModelSEED 0 1 0 null 0 -355.4 3.15627 null null null OC[C@H]1[C@@H](O)C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O GTEDLLYKAJRTNK-UMHDANERSA-N 705 InChI=1S/C17H26O11/c1-25-15(24)8-5-26-16(11-6(8)2-9(20)7(11)3-18)28-17-14(23)13(22)12(21)10(4-19)27-17/h5-7,9-14,16-23H,2-4H2,1H3/t6-,7+,9+,10-,11+,12-,13+,14-,16+,17+/m1/s1 C11659 cpd08471 MNXM33057 10-Hydroxymorroniside 10-Hydroxymorroniside C17H26O12 422 ModelSEED 0 1 0 null 0 -392 3.74568 null null null OC[C@@H]1O[CH](O)C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O LFIATFJGPFQPKL-YSPGLLNDSA-N 706 InChI=1S/C17H26O12/c1-25-15(24)7-5-26-16(11-6(7)2-10(20)27-8(11)3-18)29-17-14(23)13(22)12(21)9(4-19)28-17/h5-6,8-14,16-23H,2-4H2,1H3/t6-,8+,9-,10?,11+,12-,13+,14-,16+,17+/m1/s1 C11660 cpd08472 MNXM489381 7-Epiloganic acid 7-Epiloganic acid C16H23O10 375 ModelSEED -1 1 0 null 0 -323.32 3.09815 null null null OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)[C@@H](C3)O)C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O JNNGEAWILNVFFD-DXNVVGTLSA-M 2261 InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/p-1/t5-,6+,8+,9+,10+,11+,12-,13+,15-,16-/m0/s1 C11661 cpd08473 MNXM39098 7-Epiloganin tetraacetate 7-Epiloganin tetraacetate C25H34O14 558 ModelSEED 0 1 0 null 0 -468.97 3.75142 null null null COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]([C@@H]2C)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C WZCFCKSAJWMDCC-QXKHIQGTSA-N 2262 InChI=1S/C25H34O14/c1-10-17(30)7-15-16(23(31)32-6)8-34-24(19(10)15)39-25-22(37-14(5)29)21(36-13(4)28)20(35-12(3)27)18(38-25)9-33-11(2)26/h8,10,15,17-22,24-25,30H,7,9H2,1-6H3/t10-,15+,17+,18+,19+,20+,21-,22+,24-,25-/m0/s1 C11662 cpd08474 MNXM60301 Loganin pentaacetate Loganin pentaacetate C27H36O15 600 ModelSEED 0 1 0 null 0 -506.42 4.02127 null null null COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@H]2C)OC(=O)C)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C AEJMLRVPTZEQEF-HISSRJBZSA-N 6514 InChI=1S/C27H36O15/c1-11-19(37-13(3)29)8-17-18(25(33)34-7)9-36-26(21(11)17)42-27-24(40-16(6)32)23(39-15(5)31)22(38-14(4)30)20(41-27)10-35-12(2)28/h9,11,17,19-24,26-27H,8,10H2,1-7H3/t11-,17+,19-,20+,21+,22+,23-,24+,26-,27-/m0/s1 C11663 cpd08475 MNXM33040 10-Deoxygeniposide tetraacetate 10-Deoxygeniposide tetraacetate C25H32O13 540 ModelSEED 0 1 0 null 0 -416.99 3.66081 null null null COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2C)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C MNFADCCGRFHLCI-IFULQXDOSA-N 694 InChI=1S/C25H32O13/c1-11-7-8-16-17(23(30)31-6)9-33-24(19(11)16)38-25-22(36-15(5)29)21(35-14(4)28)20(34-13(3)27)18(37-25)10-32-12(2)26/h7,9,16,18-22,24-25H,8,10H2,1-6H3/t16-,18-,19-,20-,21+,22-,24+,25+/m1/s1 C11664 cpd08476 MNXM39094 7-Deoxygardoside metyl ester tetraacetate 7-Deoxygardoside metyl ester tetraacetate C25H32O13 540 ModelSEED 0 1 0 null 0 -391.35 4.18093 null null null COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CCC2=C)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C ZTIZYRTUEIGISK-IFULQXDOSA-N 2259 InChI=1S/C25H32O13/c1-11-7-8-16-17(23(30)31-6)9-33-24(19(11)16)38-25-22(36-15(5)29)21(35-14(4)28)20(34-13(3)27)18(37-25)10-32-12(2)26/h9,16,18-22,24-25H,1,7-8,10H2,2-6H3/t16-,18-,19-,20-,21+,22-,24+,25+/m1/s1 C11665 cpd08477 MNXM33136 11-Hydroxyiridodial glucoside pentaacetate 11-Hydroxyiridodial glucoside pentaacetate C26H36O13 556 ModelSEED 0 1 0 null 0 -425.96 3.67505 null null null CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1CC[C@@H]2C)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C LMOCIFYNGJTLCQ-NALAVQKMSA-N 716 InChI=1S/C26H36O13/c1-12-7-8-19-18(9-32-13(2)27)10-34-25(21(12)19)39-26-24(37-17(6)31)23(36-16(5)30)22(35-15(4)29)20(38-26)11-33-14(3)28/h10,12,19-26H,7-9,11H2,1-6H3/t12-,19+,20+,21+,22+,23-,24+,25-,26-/m0/s1 C11666 cpd08478 MNXM39326 8-epi-11-Hydroxyiridodial glucoside pentaacetate 8-epi-11-Hydroxyiridodial glucoside pentaacetate C26H36O13 556 ModelSEED 0 1 0 null 0 -425.96 3.67505 null null null CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1CC[C@H]2C)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C LMOCIFYNGJTLCQ-BAWPQQCDSA-N 2327 InChI=1S/C26H36O13/c1-12-7-8-19-18(9-32-13(2)27)10-34-25(21(12)19)39-26-24(37-17(6)31)23(36-16(5)30)22(35-15(4)29)20(38-26)11-33-14(3)28/h10,12,19-26H,7-9,11H2,1-6H3/t12-,19-,20-,21-,22-,23+,24-,25+,26+/m1/s1 C11667 cpd08479 MNXM39091 7-Dehydrologanin tetraacetate 7-Dehydrologanin tetraacetate C25H32O14 556 ModelSEED 0 1 0 null 0 -462.41 3.66643 null null null COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC(=O)[C@@H]2C)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C WXNZYXJASJZABT-SIDXAJJHSA-N 2258 InChI=1S/C25H32O14/c1-10-17(30)7-15-16(23(31)32-6)8-34-24(19(10)15)39-25-22(37-14(5)29)21(36-13(4)28)20(35-12(3)27)18(38-25)9-33-11(2)26/h8,10,15,18-22,24-25H,7,9H2,1-6H3/t10-,15+,18+,19+,20+,21-,22+,24-,25-/m0/s1 C11668 cpd08480 MNXM49221 Deutzioside pentaacetate Deutzioside pentaacetate C25H32O14 556 ModelSEED 0 1 0 null 0 -450.94 5.19832 null null null CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H]2O[C@H]2[C@H]3OC(=O)C)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C CZTGVICQDJFDKK-OIQLKJBESA-N 4459 InChI=1S/C25H32O14/c1-9-7-32-24(17-16(9)19(34-12(4)28)22-20(17)38-22)39-25-23(36-14(6)30)21(35-13(5)29)18(33-11(3)27)15(37-25)8-31-10(2)26/h7,15-25H,8H2,1-6H3/t15-,16-,17+,18-,19+,20-,21+,22+,23-,24+,25+/m1/s1 C11669 cpd08481 MNXM57713 Iridodial glucoside Iridodial glucoside C16H26O7 330 ModelSEED 0 1 0 null 0 -202.48 2.98405 null null null OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)CC3)C)[C@@H]([C@H]([C@@H]1O)O)O UKWQRDBDDIGHEQ-MDHPXLNESA-N 5965 InChI=1S/C16H26O7/c1-7-3-4-9-8(2)6-21-15(11(7)9)23-16-14(20)13(19)12(18)10(5-17)22-16/h6-7,9-20H,3-5H2,1-2H3/t7-,9+,10+,11+,12+,13-,14+,15-,16-/m0/s1 C11670 cpd08482 MNXM49220 Deutzioside Deutzioside C15H22O9 346 ModelSEED 0 1 0 null 0 -263.69 4.74884 null null null OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H]2O[C@H]2[C@H]3O)C)[C@@H]([C@H]([C@@H]1O)O)O QSOURIMNVDBNHL-HJJINUIOSA-N 4458 InChI=1S/C15H22O9/c1-4-3-21-14(7-6(4)9(18)13-12(7)23-13)24-15-11(20)10(19)8(17)5(2-16)22-15/h3,5-20H,2H2,1H3/t5-,6-,7+,8-,9+,10+,11-,12-,13+,14+,15+/m1/s1 C11671 cpd08483 MNXM6046 10-Deoxygeniposidic acid 10-Deoxygeniposidic acid C16H21O9 357 ModelSEED -1 1 0 null 0 -271.34 2.96647 null null null OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=CC3)C)C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O HOKQPTUPMSNUAF-OGJQONSISA-M 695 InChI=1S/C16H22O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h2,5,7,9-13,15-20H,3-4H2,1H3,(H,21,22)/p-1/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1 C11672 cpd08484 MNXM7373 Geniposidic acid Geniposidic acid C16H21O10 373 ModelSEED -1 1 0 null 0 -307.57 2.99234 null null null OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=CC3)CO)C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O ZJDOESGVOWAULF-OGJQONSISA-M HMDB34942 5301 InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/p-1/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1 C11673 cpd08485 MNXM81742 Secogalioside Secogalioside C17H24O12 420 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H]2O[C@H](C3)O[C@H]2O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O PSTHWEAXBIXPRZ-LGMONBIRSA-N 9074 InChI=1S/C17H24O12/c1-24-14(22)6-4-25-16(9-5(6)2-8-27-13(9)15(23)28-8)29-17-12(21)11(20)10(19)7(3-18)26-17/h4-5,7-13,15-21,23H,2-3H2,1H3/t5-,7-,8+,9+,10-,11+,12-,13+,15-,16+,17+/m1/s1 C11674 cpd08486 MNXM2460 16-Methoxytabersonine 16-Methoxytabersonine C22H26N2O3 366 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[CH]1C[C@]2(CC)C=CC[NH+]3[C@@H]2[C@@]2(C1=Nc1c2ccc(c1)OC)CC3 AEXBRBWRPNGGEZ-FKBYEOEOSA-O 58930;769 InChI=1S/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/p+1/t20-,21-,22-/m0/s1 C11675 CPD-7164 cpd08487 MNXM7495 Lochnericine Lochnericine C21H24N2O3 352 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[CH]1C[C@]2(CC)[CH]3O[CH]3C[NH+]3[C@@H]2[C@@]2(C1=Nc1c2cccc1)CC3 AUVZFRDLRJQTQF-HABJSQLJSA-O 6510 InChI=1S/C21H24N2O3/c1-3-20-10-12(18(24)25-2)16-21(13-6-4-5-7-14(13)22-16)8-9-23(19(20)21)11-15-17(20)26-15/h4-7,15,17,19,22H,3,8-11H2,1-2H3/p+1/t15?,17?,19-,20+,21-/m0/s1 C11676 cpd08488 MNXM5175 Horhammericine Horhammericine C21H24N2O4 368 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[CH]1C[C@]2([CH](O)C)[CH]3O[CH]3C[NH+]3[C@@H]2[C@@]2(C1=Nc1c2cccc1)CC3 QVNXPWJNUKKMHP-SJSDVCPDSA-O 5765 InChI=1S/C21H24N2O4/c1-11(24)21-9-12(18(25)26-2)16-20(13-5-3-4-6-14(13)22-16)7-8-23(19(20)21)10-15-17(21)27-15/h3-6,11,15,17,19,22,24H,7-10H2,1-2H3/p+1/t11?,15?,17?,19-,20+,21+/m1/s1 C11677 cpd08489 MNXM50316 Dialdehyde Dialdehyde C21H24N2O4 368 ModelSEED 0 1 0 null 0 -4.18 2.71812 null null null C=C[C@H]([C@@H]([CH](C(=O)OC)C=O)C[C@@H]1[NH2+]CCc2c1[nH]c1c2cccc1)C=O ZNZYKNKBJPZETN-WELNAUFTSA-O 4484 InChI=1S/C21H24N2O4/c1-3-13(11-24)16(17(12-25)21(26)27-2)10-19-20-15(8-9-22-19)14-6-4-5-7-18(14)23-20/h3-7,11-13,16,19,22-23,25H,1,8-10H2,2H3/p+1/b17-12-/t13-,16-,19-/m0/s1 C11678 cpd08490 MNXM6855 4,21-Dehydrocorynantheine aldehyde 4,21-Dehydrocorynantheine aldehyde C21H23N2O3 351 ModelSEED 1 1 0 null 0 31.11 3.02679 null null null C=C[C@H]1C=[N+]2CCc3c([C@@H]2C[C@@H]1[CH](C(=O)OC)C=O)[nH]c1c3cccc1 ALAYFJAHDKALQW-AXHNFQJDSA-O 1737 InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,11-13,16,19,22H,1,8-10H2,2H3/p+1/t13-,16-,19-/m0/s1 C11679 cpd08491 MNXM5660 Cathenamine Cathenamine C21H22N2O3 350 ModelSEED 0 1 0 null 0 27.44 3.89148 null null null COC(=O)C1=CO[C@H](C2=C[N+]3[C@@H](C[C-]12)c1[nH]c2c(c1CC3)cccc2)C BXTHVTLKWJZGAA-ODYMNIRHSA-N 3472 InChI=1S/C21H22N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,10-12,15,19,22H,7-9H2,1-2H3/t12-,15-,19-/m0/s1 C11680 cpd08492 MNXM6653 19-epi-Cathenamine 19-epi-Cathenamine C21H22N2O3 350 ModelSEED 0 1 0 null 0 27.44 3.89148 null null null COC(=O)C1=CO[C@@H](C2=C[N+]3[C@@H](C[C-]12)c1[nH]c2c(c1CC3)cccc2)C BXTHVTLKWJZGAA-YFROIQMUSA-N 802 InChI=1S/C21H22N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,10-12,15,19,22H,7-9H2,1-2H3/t12-,15+,19+/m1/s1 C11681 cpd08493 MNXM13004 Tetrahydroalstonine Tetrahydroalstonine C21H24N2O3 352 ModelSEED 0 1 0 null 0 8.06 3.79183 null null null COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]1[NH+](C2)CCc2c1[nH]c1c2cccc1)C GRTOGORTSDXSFK-DLLGKBFGSA-O 9479 InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/p+1/t12-,15-,16-,19-/m0/s1 C11682 cpd08494 MNXM9726 19-epi-Ajmalicine 19-epi-Ajmalicine C21H24N2O3 352 ModelSEED 0 1 0 null 0 8.06 3.79183 null null null COC(=O)C1=CO[C@@H]([C@@H]2[C@@H]1C[C@@H]1[NH+](C2)CCc2c1[nH]c1c2cccc1)C GRTOGORTSDXSFK-XIEZEKGWSA-O 801 InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/p+1/t12-,15+,16-,19+/m1/s1 C11683 cpd08495 MNXM12239 MET-enkephalin MET-enkephalin C27H35N5O7S 573 ModelSEED 0 1 0 null 0 -164.35 3.21387 null null null CSCC[C@@H](C(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)[NH3+] YFGBQHOOROIVKG-FKBYEOEOSA-N 6618 InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/t20-,21-,22-/m0/s1 C11684 cpd08496 MNXM47308 Clorgyline Clorgyline C13H16Cl2NO 272 ModelSEED 1 1 0 null 0 118.31 5.59429 null null null C#CC[NH+](CCCOc1ccc(cc1Cl)Cl)C BTFHLQRNAMSNLC-UHFFFAOYSA-O 3763 InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3/p+1 C11685 CPD-7656 cpd08497 MNXM37995 Uracil mustard Uracil mustard C8H11Cl2N3O2 251 ModelSEED 0 1 0 null 0 -50.35 2.1402 null null null ClCCN(c1c[nH]c(=O)[nH]c1=O)CCCl IDPUKCWIGUEADI-UHFFFAOYSA-N HMDB14929 9884 InChI=1S/C8H11Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h5H,1-4H2,(H2,11,12,14,15) C11686 cpd08498 MNXM43183 Aziridine Aziridine C2H5N 43 ModelSEED 0 1 0 null 0 26.94 1.72066 null null null [NH2+]1CC1 NOWKCMXCCJGMRR-UHFFFAOYSA-O 30969;24004;2954;50929 InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2/p+1 C11687 AZIRIDINE cpd08499 MNXM42831 Asperlicin Asperlicin C31H29N5O4 535 ModelSEED 0 1 0 null 0 29.08 5.04652 null null null CC(C[C@@H]1N[CH]2N(C1=O)c1c(C2(O)C[C@@H]2NC(=O)c3c(n4c2nc2ccccc2c4=O)cccc3)cccc1)C MGMRIOLWEROPJY-FEMCMSFOSA-N 2880 InChI=1S/C31H29N5O4/c1-17(2)15-22-29(39)36-25-14-8-5-11-20(25)31(40,30(36)34-22)16-23-26-32-21-12-6-3-9-18(21)28(38)35(26)24-13-7-4-10-19(24)27(37)33-23/h3-14,17,22-23,30,34,40H,15-16H2,1-2H3,(H,33,37)/t22-,23-,30?,31?/m0/s1 C11688 CPD-17096 cpd08500 MNXM47916 Curacin A Curacin A C23H35NOS 373 ModelSEED 0 1 0 null 0 125.45 2.66086 null null null C=CC[C@@H](CC/C(=C/C=C/CC/C=C\[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)/C)OC LUEYTMPPCOCKBX-KWYHTCOPSA-N 3961 InChI=1S/C23H35NOS/c1-5-11-21(25-4)15-14-18(2)12-9-7-6-8-10-13-20-17-26-23(24-20)22-16-19(22)3/h5,7,9-10,12-13,19-22H,1,6,8,11,14-17H2,2-4H3/b9-7+,13-10-,18-12+/t19-,20+,21-,22+/m0/s1 C11689 CPD-10376;CPD-10377 cpd08501 MNXM52282 Epibatidine Epibatidine C11H13ClN2 208 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(cn1)[C@H]1C[CH]2[NH2+][C@H]1CC2 NLPRAJRHRHZCQQ-IVZWLZJFSA-O 4803;47399 InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/p+1/t8-,9+,10+/m0/s1 C11690 cpd08502 MNXM4829 Stemmadenine Stemmadenine C21H27N2O3 355 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C/C=C\1/C[NH+]2CCc3c([C@@]([C@H]1CC2)(CO)C(=O)OC)[nH]c1c3cccc1 MBXJCHZRHROMQA-OSZHWHEXSA-O 9260 InChI=1S/C21H26N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,17,22,24H,8-13H2,1-2H3/p+1/b14-3-/t17-,21-/m0/s1 C11691 cpd08503 MNXM84067 Tetrodotoxin Tetrodotoxin C11H18N3O8 320 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OCC1(O)[C@H]2OC3(O[CH]1[CH]1C([CH]2O)([C@@H]3O)[NH+]=C(N[CH]1O)N)O CFMYXEVWODSLAX-QYIGHCJRSA-O 9506 InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/p+1/t2-,3+,4-,5+,6-,7+,9+,10-,11+/m1/s1 C11692 CPD-19561 cpd08504 MNXM80476 Quinoline-3-carboxamides Quinoline-3-carboxamides C21H14FN3O2 359 ModelSEED 0 1 0 null 0 40.51 3.04813 null null null Fc1ccc(cc1)n1cc(C(=O)N)c(=O)c2c1cc(cc2)c1ccncc1 ACBLGRAOCIXXAL-UHFFFAOYSA-N 8729 InChI=1S/C21H14FN3O2/c22-15-2-4-16(5-3-15)25-12-18(21(23)27)20(26)17-6-1-14(11-19(17)25)13-7-9-24-10-8-13/h1-12H,(H2,23,27) C11694 cpd08505 MNXM5060 Anandamide Anandamide C22H37NO2 347 ModelSEED 0 1 0 null 0 44.49 2.30318 null null null CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO LGEQQWMQCRIYKG-DOFZRALJSA-N HMDB04080 5693752;5693754 2700;88116 InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15- C11695 C11695 CPD-7598 cpd08506 MNXM77911 Practolol Practolol C14H23N2O3 267 ModelSEED 1 1 0 null 0 -54.88 1.53524 null null null O[CH](COc1ccc(cc1)NC(=O)C)C[NH2+]C(C)C DURULFYMVIFBIR-UHFFFAOYSA-O HMDB15411 258351;101380;8348 InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17)/p+1 C11696 cpd08507 MNXM47806 Cromakalim Cromakalim C16H18N2O3 286 ModelSEED 0 1 0 null 0 -36.53 5.32423 null null null N#Cc1ccc2c(c1)[C@@H](N1CCCC1=O)[C@@H](C(O2)(C)C)O TVZCRIROJQEVOT-UHFFFAOYSA-N 3921;6436 InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3 C11697;C11819 cpd08508 MNXM88452 UH-301 UH-301 C16H25FNO 266 ModelSEED 1 1 0 null 0 -18.14 2.38439 null null null CCC[NH+]([CH]1CCc2c(C1)c(O)ccc2F)CCC FNKBVTBXFLSTPB-UHFFFAOYSA-O 9847 InChI=1S/C16H24FNO/c1-3-9-18(10-4-2)12-5-6-13-14(11-12)16(19)8-7-15(13)17/h7-8,12,19H,3-6,9-11H2,1-2H3/p+1 C11698 cpd08509 MNXM55063 HR 780 HR 780 C27H26FNO3 431 ModelSEED 0 1 0 null 0 1.8 2.87644 null null null O[C@H]1CC(=O)O[C@@H](C1)/C=C/c1c(nc(cc1c1ccc(cc1)F)c1ccccc1)C(C)C LJIZUXQINHXGAO-ITWZMISCSA-N 5597 InChI=1S/C27H26FNO3/c1-17(2)27-23(13-12-22-14-21(30)15-26(31)32-22)24(18-8-10-20(28)11-9-18)16-25(29-27)19-6-4-3-5-7-19/h3-13,16-17,21-22,30H,14-15H2,1-2H3/b13-12+/t21-,22-/m1/s1 C11699 cpd08510 MNXM1702 10-Deacetylbaccatin III 10-Deacetylbaccatin III C29H36O10 544 ModelSEED 0 1 0 null 0 -324.56 12.4243 null null null CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O YWLXLRUDGLRYDR-ZHPRIASZSA-N 18193;11300;693 InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1 C11700 10-DEACETYLBACCATIN-III cpd08511 MNXM88455 UK-47265 UK-47265 C13H12Cl2N6O 338 ModelSEED 0 1 0 null 0 80.56 3.24068 null null null Clc1ccc(c(c1)Cl)C(Cn1cncn1)(Cn1cncn1)O CMGCKUPKNSSPER-UHFFFAOYSA-N 9848 InChI=1S/C13H12Cl2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 C11701 cpd08512 MNXM87217 Ticrynafen Ticrynafen C13H7Cl2O4S 329 ModelSEED -1 1 0 null 0 -75.51 2.11035 null null null [O-]C(=O)COc1ccc(c(c1Cl)Cl)C(=O)c1cccs1 AGHANLSBXUWXTB-UHFFFAOYSA-M 9590 InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)/p-1 C11702 cpd08513 MNXM59452 L-Isoprenaline L-Isoprenaline C11H18NO3 212 ModelSEED 1 1 0 null 0 -78.43 1.47138 null null null O[C@H](c1ccc(c(c1)O)O)C[NH2+]C(C)C JWZZKOKVBUJMES-NSHDSACASA-O 6257 InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/p+1/t11-/m0/s1 C11703 cpd08514 MNXM51684 DuP 697 DuP 697 C17H12BrFO2S2 411 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Fc1ccc(cc1)c1sc(cc1c1ccc(cc1)S(=O)(=O)C)Br AJFTZWGGHJXZOB-UHFFFAOYSA-N 4720 InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3 C11704 cpd08515 MNXM81587 SC-58125 SC-58125 C17H12F4N2O2S 384 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Fc1ccc(cc1)c1cc(nn1c1ccc(cc1)S(=O)(=O)C)C(F)(F)F JHBIMJKLBUMNAU-UHFFFAOYSA-N 8983 InChI=1S/C17H12F4N2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3 C11705 cpd08516 MNXM81586 SC-57666 SC-57666 C18H17FO2S 316 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Fc1ccc(cc1)C1=C(CCC1)c1ccc(cc1)S(=O)(=O)C GJGZQTGPOKPFES-UHFFFAOYSA-N 8982 InChI=1S/C18H17FO2S/c1-22(20,21)16-11-7-14(8-12-16)18-4-2-3-17(18)13-5-9-15(19)10-6-13/h5-12H,2-4H2,1H3 C11706 cpd08517 MNXM160522 Pronetalol Pronetalol C15H20NO 230 ModelSEED 1 1 0 null 0 10.341 2.3448 null null null O[CH](c1ccc2c(c1)cccc2)C[NH2+]C(C)C HRSANNODOVBCST-UHFFFAOYSA-O 8463 InChI=1S/C15H19NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-17H,10H2,1-2H3/p+1 C11707 cpd08518 MNXM83130 Sultopride Sultopride C17H26N2O4S 354 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCN1CCC[CH]1CNC(=O)c1cc(ccc1OC)S(=O)(=O)CC UNRHXEPDKXPRTM-UHFFFAOYSA-N 9356 InChI=1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20) C11708 cpd08519 MNXM51667 DU 122290 DU 122290 C19H27N2O3S 363 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[NH+]1CCC[CH]1c1ccc([nH]1)c1cc(ccc1OC)S(=O)(=O)CC PWMDANRQWZFAPB-UHFFFAOYSA-O 4303 InChI=1S/C19H26N2O3S/c1-4-21-12-6-7-18(21)17-10-9-16(20-17)15-13-14(25(22,23)5-2)8-11-19(15)24-3/h8-11,13,18,20H,4-7,12H2,1-3H3/p+1 C11709 cpd08520 MNXM49223 MK-329 MK-329 C25H20N4O2 408 ModelSEED 0 1 0 null 0 72.94 3.76251 null null null O=C(c1cc2c([nH]1)cccc2)N[C@H]1N=C(c2ccccc2)c2c(N(C1=O)C)cccc2 NFHRQQKPEBFUJK-HSZRJFAPSA-N 4460 InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m1/s1 C11710 cpd08521 MNXM82903 Succinyl proline Succinyl proline C9H11NO5 213 ModelSEED -2 1 0 null 0 -169.18 1.10002 null null null [O-]C(=O)CCC(=O)N1CCC[C@H]1C(=O)[O-] NEBOPDYAXPDYHQ-LURJTMIESA-L 9308 InChI=1S/C9H13NO5/c11-7(3-4-8(12)13)10-5-1-2-6(10)9(14)15/h6H,1-5H2,(H,12,13)(H,14,15)/p-2/t6-/m0/s1 C11711 cpd08522 MNXM83615 Teprotide Teprotide C53H76N14O12 1100 ModelSEED 0 1 0 null 0 -211.73 6.87833 null null null CC[C@@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)[O-])NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCC(=O)N1)CCCNC(=[NH2+])N)CCC(=O)N)C UUUHXMGGBIUAPW-CSCXCSGISA-N 9444 InChI=1S/C53H76N14O12/c1-3-29(2)43(51(77)66-25-9-16-39(66)50(76)67-26-10-17-40(67)52(78)79)63-45(71)34(18-20-41(54)68)60-46(72)37-14-7-23-64(37)48(74)35(13-6-22-57-53(55)56)61-47(73)38-15-8-24-65(38)49(75)36(62-44(70)33-19-21-42(69)59-33)27-30-28-58-32-12-5-4-11-31(30)32/h4-5,11-12,28-29,33-40,43,58H,3,6-10,13-27H2,1-2H3,(H2,54,68)(H,59,69)(H,60,72)(H,61,73)(H,62,70)(H,63,71)(H,78,79)(H4,55,56,57)/t29-,33-,34-,35-,36-,37-,38-,39-,40-,43-/m0/s1 C11712 cpd08523 MNXM4973 2-Naphthol 2-Naphthol C10H8O 144 ModelSEED 0 1 0 null 0 -0.089 2.13054 null null null Oc1ccc2c(c1)cccc2 JWAZRIHNYRIHIV-UHFFFAOYSA-N HMDB12322 10432 InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H C11713 CPD-8131 cpd08524 MNXM4238 1-Naphthol 1-Naphthol C10H8O 144 ModelSEED 0 1 0 null 0 -0.089 2.13054 null null null Oc1cccc2c1cccc2 KJCVRFUGPWSIIH-UHFFFAOYSA-N HMDB12138 10319 InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H C11714 NAPHTHOL cpd08525 MNXM60431 Lucanthone Lucanthone C20H25N2OS 341 ModelSEED 1 1 0 null 0 59.61 3.11311 null null null CC[NH+](CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)C)CC FBQPGGIHOFZRGH-UHFFFAOYSA-O HMDB15607 51052;19039;6552 InChI=1S/C20H24N2OS/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20/h6-11,21H,4-5,12-13H2,1-3H3/p+1 C11715 cpd08526 MNXM62208 Mirasan Mirasan C13H22ClN2 241 ModelSEED 1 1 0 null 0 49.79 1.76229 null null null CC[NH+](CCNc1ccc(c(c1)Cl)C)CC PYCSFZRHAYWHQB-UHFFFAOYSA-O 6944 InChI=1S/C13H21ClN2/c1-4-16(5-2)9-8-15-12-7-6-11(3)13(14)10-12/h6-7,10,15H,4-5,8-9H2,1-3H3/p+1 C11716 cpd08527 MNXM48661 D1927 D1927 C21H36N4O5S 456 ModelSEED 0 1 0 null 0 -132.984 2.63572 null null null CNC(=O)[CH](C(C)(C)C)NC(=O)[C@@H](NC(=O)[CH](CCN1C(=O)CCC1=O)S)CC(C)C JSAZXDIRFNTFPR-CBCUQQMYSA-N 4284 InChI=1S/C21H36N4O5S/c1-12(2)11-13(18(28)24-17(20(30)22-6)21(3,4)5)23-19(29)14(31)9-10-25-15(26)7-8-16(25)27/h12-14,17,31H,7-11H2,1-6H3,(H,22,30)(H,23,29)(H,24,28)/t13-,14?,17?/m0/s1 C11717 cpd08528 MNXM52880 L791456 L791456 C18H15ClN2O2S 358 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cnc(c(c1)c1ccc(cc1)S(=O)(=O)C)c1ccc(nc1)C MNJVRJDLRVPLFE-UHFFFAOYSA-N HMDB15565 6339;106706 InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3 C11718 cpd08529 MNXM59596 L787257 L787257 C17H13ClN2O2S 344 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cnc(c(c1)c1ccc(cc1)S(=O)(=O)C)c1cccnc1 CUVUXNULRBGYON-UHFFFAOYSA-N 6338 InChI=1S/C17H13ClN2O2S/c1-23(21,22)15-6-4-12(5-7-15)16-9-14(18)11-20-17(16)13-3-2-8-19-10-13/h2-11H,1H3 C11719 cpd08530 MNXM52042 Enalaprilat Enalaprilat C18H23N2O5 347 ModelSEED -1 1 0 null 0 -125.12 1.65156 null null null [O-]C(=O)[C@@H]([NH2+][C@H](C(=O)N1CCC[C@H]1C(=O)[O-])C)CCc1ccccc1 LZFZMUMEGBBDTC-QEJZJMRPSA-M HMDB41886 42302;4786;123355 InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/p-1/t12-,14-,15-/m0/s1 C11720 cpd08531 MNXM45377 Candoxatrilat Candoxatrilat C20H31NO7 397 ModelSEED -2 1 0 null 0 -194.6 2.35799 null null null COCCOC[CH](C(=O)[O-])CC1(CCCC1)C(=O)N[C@@H]1CC[C@@H](CC1)C(=O)[O-] ACZWIDANLCXHBM-HRCADAONSA-L 3354;380571 InChI=1S/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)/p-2/t14-,15-,16+/m0/s1 C11721 cpd08532 MNXM56464 Hexobarbital Hexobarbital C12H16N2O3 236 ModelSEED 0 1 0 null 0 -57.87 1.8255 null null null O=C1NC(=O)C(C(=O)N1C)(C)C1=CCCCC1 UYXAWHWODHRRMR-UHFFFAOYSA-N HMDB15444 5706;102367 InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17) C11723 cpd08533 MNXM129015 Cycloguanil pamoate Cycloguanil pamoate C45H42Cl2N10O6 888 ModelSEED -2 1 0 null 0 213.17 11.3511 null null null [O-]C(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)[O-].Clc1ccc(cc1)[N+]1=C(N)NC(=NC1(C)C)N.Clc1ccc(cc1)[N+]1=C(N)NC(=NC1(C)C)N LUNRMKZYOGNOTR-UHFFFAOYSA-N 4003 InChI=1S/C23H16O6.2C11H14ClN5/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;2*1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2*3-6H,1-2H3,(H4,13,14,15,16) C11724 cpd08534 MNXM43070 LDZ LDZ C22H29ClN4O3 432 ModelSEED 2 1 0 null 0 -25.11 2.44724 null null null [NH3+]CCCC[C@@H](C(=O)NCC(=O)N(c1ccc(cc1C(=O)c1ccccc1)Cl)C)[NH3+] LTKOVYBBGBGKTA-SFHVURJKSA-P 2940 InChI=1S/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,14,24-25H2,1H3,(H,26,30)/p+2/t18-/m0/s1 C11725 cpd08535 MNXM46327 Chloramphenicol palmitate Chloramphenicol palmitate C27H42Cl2N2O6 560 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)OC[C@H]([C@@H](c1ccc(cc1)N(=O)=O)O)NC(=O)C(Cl)Cl PXKHGMGELZGJQE-ILBGXUMGSA-N 3605 InChI=1S/C27H42Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(32)37-20-23(30-27(34)26(28)29)25(33)21-16-18-22(19-17-21)31(35)36/h16-19,23,25-26,33H,2-15,20H2,1H3,(H,30,34)/t23-,25-/m1/s1 C11726 cpd08536 MNXM153401 Chloramphenicol succinate Chloramphenicol succinate C15H15Cl2N2O8 421 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCC(=O)OC[C@H]([C@@H](c1ccc(cc1)N(=O)=O)O)NC(=O)C(Cl)Cl LIRCDOVJWUGTMW-ZWNOBZJWSA-M 3606 InChI=1S/C15H16Cl2N2O8/c16-14(17)15(24)18-10(7-27-12(22)6-5-11(20)21)13(23)8-1-3-9(4-2-8)19(25)26/h1-4,10,13-14,23H,5-7H2,(H,18,24)(H,20,21)/p-1/t10-,13-/m1/s1 C11727 cpd08537 MNXM47229 Clindamycin phosphate Clindamycin phosphate C18H33ClN2O8PS 503 ModelSEED -1 1 0 null 0 -346.09 2.33541 null null null CCC[C@H]1C[NH+]([C@@H](C1)C(=O)N[C@@H]([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)OP(=O)([O-])[O-])[C@@H](Cl)C)C UFUVLHLTWXBHGZ-KUWMELJBSA-M 3746 InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/p-1/t9?,10-,11+,12?,13-,14+,15-,16-,18-/m1/s1 C11728 cpd08538 MNXM156517 Hetacillin Hetacillin C19H22N3O4S 388 ModelSEED -1 1 0 null 0 -67.74 2.31757 null null null [O-]C(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)N1C(=O)[C@H](NC1(C)C)c1ccccc1 DXVUYOAEDJXBPY-NFFDBFGFSA-M HMDB14877 52059;5683 InChI=1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/p-1/t11-,12-,13+,16-/m1/s1 C11729 cpd08539 MNXM83563 Foscan Foscan C44H32N4O4 680 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cccc(c1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/c3[nH]c(/C(=C/4\N=C1CC4)/c1cccc(c1)O)cc3)\c1cccc(c1)O)/[nH]2)/c1cccc(c1)O LYPFDBRUNKHDGX-UHFFFAOYSA-N InChI=1S/C44H32N4O4/c49-29-9-1-5-25(21-29)41-33-13-15-35(45-33)42(26-6-2-10-30(50)22-26)37-17-19-39(47-37)44(28-8-4-12-32(52)24-28)40-20-18-38(48-40)43(36-16-14-34(41)46-36)27-7-3-11-31(51)23-27/h1-17,19,21-24,46-47,49-52H,18,20H2 cpd08540 MNXM19133 3-Chlorobenzamide 3-Chlorobenzamide C7H6ClNO 155 ModelSEED 0 1 0 null 0 -15.97 1.10148 null null null Clc1cccc(c1)C(=O)N MJTGQALMWUUPQM-UHFFFAOYSA-O InChI=1S/C7H6ClNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)/p+1 cpd08541 MNXM50596 Diethyl phenyl phosphate Diethyl phenyl phosphate C10H15O4P 230 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=O)(Oc1ccccc1)OCC DHTQKXHLXVUBCF-UHFFFAOYSA-N 4524 InChI=1S/C10H15O4P/c1-3-12-15(11,13-4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3 C11732 cpd08542 MNXM48857 Decamethonium Decamethonium C16H38N2 258 ModelSEED 2 1 0 null 0 117.1 4.01226 null null null C[N+](CCCCCCCCCC[N+](C)(C)C)(C)C MTCUAOILFDZKCO-UHFFFAOYSA-N HMDB15375 41934;41930;4346 InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2 C11733 cpd08543 MNXM41626 Altanserin Altanserin C22H22FN3O2S 411 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Fc1ccc(cc1)C(=O)[CH]1CC[NH+](CC1)CCn1c(=S)nc2c(c1O)cccc2 WMOBIQUBYPHUEB-UHFFFAOYSA-N 2613 InChI=1S/C22H22FN3O2S/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,28,29) C11734 cpd08544 MNXM3668 N-Ethylglycine N-Ethylglycine C4H9NO2 103 ModelSEED 0 1 0 null 0 -77.56 0.930074 null null null [O-]C(=O)C[NH2+]CC YPIGGYHFMKJNKV-UHFFFAOYSA-N HMDB41945 15620;10898;7267;57440 InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7) C11735 egly CPD-10490 cpd08545 MNXM6122 Floxuridine Floxuridine C9H11FN2O5 246 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)nc1O ODKNJVUHOIMIIZ-RRKCRQDMSA-N HMDB14467 60761 InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1 C11736 cpd08546 MNXM45852 CB3717 CB3717 C24H21N5O6 475 ModelSEED -2 1 0 null 0 -14.65 5.88538 null null null C#CCN(c1ccc(cc1)C(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])Cc1ccc2c(c1)c(=O)[nH]c(n2)N LTKHPMDRMUCUEB-IBGZPJMESA-L 3258 InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/p-2/t19-/m0/s1 C11737 cpd08547 MNXM32450 m-Chlorophenylpiperazine m-Chlorophenylpiperazine C10H13ClN2 196 ModelSEED 0 1 0 null 0 67.24 1.59136 null null null Clc1cccc(c1)N1CC[NH2+]CC1 VHFVKMTVMIZMIK-UHFFFAOYSA-O HMDB61008 10588 InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2/p+1 C11738 cpd08548 MNXM81575 SB 200646 SB 200646 C15H14N4O 266 ModelSEED 0 1 0 null 0 80.46 2.78065 null null null O=C(Nc1cccnc1)Nc1ccc2c(c1)ccn2C OJZZJTLBYXHUSJ-UHFFFAOYSA-N 8976 InChI=1S/C15H14N4O/c1-19-8-6-11-9-12(4-5-14(11)19)17-15(20)18-13-3-2-7-16-10-13/h2-10H,1H3,(H2,17,18,20) C11739 cpd08549 MNXM81576 SB 206553 SB 206553 C17H16N4O 292 ModelSEED 0 1 0 null 0 100.08 3.5419 null null null O=C(N1CCc2c1cc1ccn(c1c2)C)Nc1cccnc1 QJQORSLQNXDVGE-UHFFFAOYSA-N 8977 InChI=1S/C17H16N4O/c1-20-7-4-12-10-16-13(9-15(12)20)5-8-21(16)17(22)19-14-3-2-6-18-11-14/h2-4,6-7,9-11H,5,8H2,1H3,(H,19,22) C11740 cpd08550 MNXM81578 SB 221284 SB 221284 C16H14F3N3OS 353 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSc1cc2CCN(c2cc1C(F)(F)F)C(=O)Nc1cccnc1 OQZOXHCRSXYSPM-UHFFFAOYSA-N 8978 InChI=1S/C16H14F3N3OS/c1-24-14-7-10-4-6-22(13(10)8-12(14)16(17,18)19)15(23)21-11-3-2-5-20-9-11/h2-3,5,7-9H,4,6H2,1H3,(H,21,23) C11741 cpd08551 MNXM81580 SB 228357 SB 228357 C22H17F4N3O2 431 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc2CCN(c2cc1C(F)(F)F)C(=O)Nc1cc(F)cc(c1)c1cccnc1 RRJLJKRFFRZRAF-UHFFFAOYSA-N 8979 InChI=1S/C22H17F4N3O2/c1-31-20-9-13-4-6-29(19(13)11-18(20)22(24,25)26)21(30)28-17-8-15(7-16(23)10-17)14-3-2-5-27-12-14/h2-3,5,7-12H,4,6H2,1H3,(H,28,30) C11742 cpd08552 MNXM81581 SB 243213 SB 243213 C22H19F3N4O2 428 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(N1CCc2c1cc(c(c2)C)C(F)(F)F)Nc1ccc(nc1)Oc1cccnc1C ZETBBVYSBABLHL-UHFFFAOYSA-N 8980 InChI=1S/C22H19F3N4O2/c1-13-10-15-7-9-29(18(15)11-17(13)22(23,24)25)21(30)28-16-5-6-20(27-12-16)31-19-4-3-8-26-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,28,30) C11743 cpd08553 MNXM152351 Salvarsan Salvarsan C12H12As2N2O2 366 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(cc1N)/[AsH]=[AsH]/c1ccc(c(c1)N)O.Cl.[Cl-] VLAXZGHHBIJLAD-UHFFFAOYSA-N 9016 InChI=1S/C12H12As2N2O2.2ClH/c15-9-5-7(1-3-11(9)17)13-14-8-2-4-12(18)10(16)6-8;;/h1-6,17-18H,15-16H2;2*1H C11744 cpd08554 MNXM82896 Succinyl sulfathiazole Succinyl sulfathiazole C13H11N3O5S2 353 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(Nc1ccc(cc1)S(=O)(=O)[N-]c1nccs1)CCC(=O)[O-] JHCOPEAWPBXYPJ-UHFFFAOYSA-L 9309 InChI=1S/C13H13N3O5S2/c17-11(5-6-12(18)19)15-9-1-3-10(4-2-9)23(20,21)16-13-14-7-8-22-13/h1-4,7-8H,5-6H2,(H3,14,15,16,17,18,19)/p-2 C11745 cpd08555 MNXM156097 Floxacillin Floxacillin C19H16ClFN3O5S 452 ModelSEED -1 1 0 null 0 -139.35 2.93652 null null null O=C1[C@@H](NC(=O)c2c(C)onc2c2c(F)cccc2Cl)[C@@H]2N1[C@@H](C(=O)[O-])C(S2)(C)C UIOFUWFRIANQPC-JKIFEVAISA-M HMDB14446 5098;52037 InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/p-1/t13-,14+,17-/m1/s1 C11748 cpd08556 MNXM31525 Penicillin T Penicillin T C16H18N3O4S 348 ModelSEED -1 1 0 null 0 -82.85 2.01839 null null null O=C(Cc1ccc(cc1)N)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C STWKKPXWUYGWTR-MBNYWOFBSA-M 7965 InChI=1S/C16H19N3O4S/c1-16(2)12(15(22)23)19-13(21)11(14(19)24-16)18-10(20)7-8-3-5-9(17)6-4-8/h3-6,11-12,14H,7,17H2,1-2H3,(H,18,20)(H,22,23)/p-1/t11-,12+,14-/m1/s1 C11749 cpd08557 MNXM77025 Pivampicillin Pivampicillin C22H29N3O6S 463 ModelSEED 0 1 0 null 0 -151.12 2.24125 null null null O=C([C@@H](c1ccccc1)[NH3+])N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)OCOC(=O)C(C)(C)C)(C)C ZEMIJUDPLILVNQ-ZXFNITATSA-O HMDB15542 8255 InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/p+1/t13-,14-,15+,18-/m1/s1 C11750 cpd08558 MNXM109139 Talampicillin Talampicillin C24H23N3O6S 481 ModelSEED 0 1 0 null 0 -108.06 2.76698 null null null O=C([C@@H](c1ccccc1)[NH3+])N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O[CH]1OC(=O)c2c1cccc2)(C)C SOROUYSPFADXSN-SUWVAFIASA-O 9391 InChI=1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)/p+1/t15-,16-,17+,20-,23?/m1/s1 C11751 cpd08559 MNXM153173 Carfecillin Carfecillin C23H21N2O6S 453 ModelSEED -1 1 0 null 0 -127.15 2.41907 null null null O=C([CH](C(=O)Oc1ccccc1)c1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C NZDASSHFKWDBBU-KVMCETHSSA-M 3414;51906 InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/p-1/t15?,16-,17+,20-/m1/s1 C11752 cpd08560 MNXM45946 Cefaloridine Cefaloridine C19H17N3O4S2 415 ModelSEED 0 1 0 null 0 -6.87 3.47966 null null null O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C[n+]1ccccc1)Cc1cccs1 CZTQZXZIADLWOZ-CRAIPNDOSA-N 3537;235235 InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/t15-,18-/m1/s1 C11754 CPD-9228 cpd08561 MNXM52377 MM13902 MM13902 C13H14N2O8S2 390 ModelSEED -2 1 0 null 0 -224.38 2.08868 null null null CC(=O)N/C=C/SC1=C(C(=O)[O-])N2[C@H](C1)[C@@H](C2=O)[C@@H](OS(=O)(=O)[O-])C FQQFFZPBGYGDSX-NJFHWYBASA-L 91030;6621 InChI=1S/C13H16N2O8S2/c1-6(23-25(20,21)22)10-8-5-9(24-4-3-14-7(2)16)11(13(18)19)15(8)12(10)17/h3-4,6,8,10H,5H2,1-2H3,(H,14,16)(H,18,19)(H,20,21,22)/p-2/b4-3+/t6-,8+,10-/m0/s1 C11755 cpd08562 MNXM40233 Acyl-D-Ala-D-Ala Acyl-D-Ala-D-Ala C7H10N2O4R 187 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C 2456 C11757 cpd08563 MNXM62649 Mupirocin Mupirocin C26H43O9 499 ModelSEED -1 1 0 null 0 -267.12 3.0008 null null null [O-]C(=O)CCCCCCCCOC(=O)/C=C(/C[C@@H]1OC[C@@H]([C@H]([C@H]1O)O)C[C@@H]1O[C@H]1[C@H]([C@@H](O)C)C)\C MINDHVHHQZYEEK-HBBNESRFSA-M HMDB14554 7025;44038;94519 InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/p-1/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1 C11758 cpd08564 MNXM41988 Amprotropine Amprotropine C18H30NO3 308 ModelSEED 1 1 0 null 0 -64 1.63094 null null null OC[CH](c1ccccc1)C(=O)OCC(C[NH+](CC)CC)(C)C ORXLOAFNULMXBG-UHFFFAOYSA-O 2685 InChI=1S/C18H29NO3/c1-5-19(6-2)13-18(3,4)14-22-17(21)16(12-20)15-10-8-7-9-11-15/h7-11,16,20H,5-6,12-14H2,1-4H3/p+1 C11760 cpd08565 MNXM161881 Tridihexethyl bromide Tridihexethyl bromide Br 80 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC[N+](CCC(c1ccccc1)(C1CCCCC1)O)(CC)CC.Br NXKAZKHSCKBZCB-UHFFFAOYSA-M 9702 InChI=1S/C21H36NO.BrH/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1 C11761 cpd08566 MNXM160531 Propantheline chloride Propantheline chloride Cl 35 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C([CH]1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C.Cl BCKRMIBTFWVFEV-UHFFFAOYSA-M 8483 InChI=1S/C23H30NO3.ClH/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22;/h6-13,16-17,22H,14-15H2,1-5H3;1H/q+1;/p-1 C11762 cpd08567 MNXM62200 Miotine Miotine C12H19N2O2 223 ModelSEED 1 1 0 null 0 -39.5 1.69154 null null null CNC(=O)Oc1cccc(c1)[CH]([NH+](C)C)C KQOUPMYYRQWZLI-UHFFFAOYSA-O 6943 InChI=1S/C12H18N2O2/c1-9(14(3)4)10-6-5-7-11(8-10)16-12(15)13-2/h5-9H,1-4H3,(H,13,15)/p+1 C11763 cpd08568 MNXM81531 Sarin Sarin C4H10FO2P 140 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(OP(=O)(F)C)C DYAHQFWOVKZOOW-UHFFFAOYSA-N 75873 InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3 C11764 cpd08569 MNXM32843 ProPAM ProPAM C7H10N2O 138 ModelSEED 0 1 0 null 0 40.82 3.45418 null null null CN1C=CCC=C1/C=N/O ZWDNKJLSSOTOJV-SOFGYWHQSA-N 8421 InChI=1S/C7H10N2O/c1-9-5-3-2-4-7(9)6-8-10/h3-6,10H,2H2,1H3/b8-6+ C11765 cpd08570 MNXM160867 Rivastigmine Rivastigmine C14H23N2O2 251 ModelSEED 1 1 0 null 0 -27.63 2.00258 null null null CCN(C(=O)Oc1cccc(c1)[C@@H]([NH+](C)C)C)C XSVMFMHYUFZWBK-NSHDSACASA-O HMDB15124 64363;8874 InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/p+1/t11-/m0/s1 C11766 cpd08571 MNXM89130 Xanomeline Xanomeline C14H23N3OS 281 ModelSEED 0 1 0 null 0 54.62 2.24453 null null null CCCCCCOc1nsnc1C1=CCCN(C1)C JOLJIIDDOBNFHW-UHFFFAOYSA-N 10056 InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3 C11767 cpd08572 MNXM60018 Levonordefrin Levonordefrin C9H14NO3 184 ModelSEED 1 1 0 null 0 -88.6 1.1619 null null null O[C@H](c1ccc(c(c1)O)O)[C@@H]([NH3+])C GEFQWZLICWMTKF-CDUCUWFYSA-O HMDB15652 10304 InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/p+1/t5-,9-/m0/s1 C11768 cpd08573 MNXM80533 R-Soterenol R-Soterenol C12H21N2O4S 289 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)C[NH2+]C(C)C HHRNQOGXBRYCHF-LBPRGKRZSA-O 8747 InChI=1S/C12H20N2O4S/c1-8(2)13-7-12(16)9-4-5-11(15)10(6-9)14-19(3,17)18/h4-6,8,12-16H,7H2,1-3H3/p+1/t12-/m0/s1 C11769 cpd08574 MNXM31677 Levalbuterol Levalbuterol C13H22NO3 240 ModelSEED 1 1 0 null 0 -78.42 1.50534 null null null OCc1cc(ccc1O)[C@H](C[NH2+]C(C)(C)C)O NDAUXUAQIAJITI-LBPRGKRZSA-O 8746 InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/p+1/t12-/m0/s1 C11770 cpd08575 MNXM81428 Salmefamol Salmefamol C19H26NO4 332 ModelSEED 1 1 0 null 0 -64.77 2.18338 null null null COc1ccc(cc1)C[CH]([NH2+]C[CH](c1ccc(c(c1)CO)O)O)C VPMWDFRZSIMDKW-YJYMSZOUSA-O 9010 InChI=1S/C19H25NO4/c1-13(9-14-3-6-17(24-2)7-4-14)20-11-19(23)15-5-8-18(22)16(10-15)12-21/h3-8,10,13,19-23H,9,11-12H2,1-2H3/p+1/t13-,19+/m1/s1 C11771 cpd08576 MNXM48829 DCI DCI C11H16Cl2NO 248 ModelSEED 1 1 0 null 0 -8.27 1.69618 null null null O[C@H](c1ccc(c(c1)Cl)Cl)C[NH2+]C(C)C VKMGSWIFEHZQRS-NSHDSACASA-O 4285 InChI=1S/C11H15Cl2NO/c1-7(2)14-6-11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3/p+1/t11-/m0/s1 C11772 cpd08577 MNXM52259 Epanolol Epanolol C20H24N3O4 370 ModelSEED 1 1 0 null 0 -42.53 5.36198 null null null N#Cc1ccccc1OC[CH](C[NH2+]CCNC(=O)Cc1ccc(cc1)O)O YARKMNAWFIMDKV-UHFFFAOYSA-O 4800 InChI=1S/C20H23N3O4/c21-12-16-3-1-2-4-19(16)27-14-18(25)13-22-9-10-23-20(26)11-15-5-7-17(24)8-6-15/h1-8,18,22,24-25H,9-11,13-14H2,(H,23,26)/p+1 C11773 cpd08578 MNXM78058 Primidolol Primidolol C17H24N3O4 334 ModelSEED 1 1 0 null 0 -62.78 1.91436 null null null O[CH](COc1ccccc1C)C[NH2+]CCn1cc(C)c(=O)[nH]c1=O RETPFDTUCPKFEC-UHFFFAOYSA-O 8411 InChI=1S/C17H23N3O4/c1-12-5-3-4-6-15(12)24-11-14(21)9-18-7-8-20-10-13(2)16(22)19-17(20)23/h3-6,10,14,18,21H,7-9,11H2,1-2H3,(H,19,22,23)/p+1 C11774 cpd08579 MNXM725855 Xamoterol Xamoterol C16H26N3O5 340 ModelSEED 1 1 0 null 0 -103.35 2.20311 null null null O[CH](COc1ccc(cc1)O)C[NH2+]CCNC(=O)N1CCOCC1 DXPOSRCHIDYWHW-UHFFFAOYSA-O 10055 InChI=1S/C16H25N3O5/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19/h1-4,14,17,20-21H,5-12H2,(H,18,22)/p+1 C11775 cpd08580 MNXM41485 Gepefrine Gepefrine C9H14NO 152 ModelSEED 1 1 0 null 0 -11.08 0.900994 null null null Oc1cccc(c1)C[CH]([NH3+])C WTDGMHYYGNJEKQ-UHFFFAOYSA-O 10302 InChI=1S/C9H13NO/c1-7(10)5-8-3-2-4-9(11)6-8/h2-4,6-7,11H,5,10H2,1H3/p+1 C11776 cpd08581 MNXM57694 Iproniazid Iproniazid C9H13N3O 179 ModelSEED 0 1 0 null 0 22.29 1.81374 null null null CC(NNC(=O)c1ccncc1)C NYMGNSNKLVNMIA-UHFFFAOYSA-N 5958 InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13) C11777 IPRONIAZID cpd08582 MNXM36315 3-Acetylmorphine 3-Acetylmorphine C19H21NO4 327 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)Oc1ccc2c3c1O[C@@H]1[C@@]43CC[NH+]([C@H](C2)[C@@H]4C=C[C@@H]1O)C GMLREHXYJDLZOU-LEPYJNQMSA-O 1445 InChI=1S/C19H21NO4/c1-10(21)23-15-6-3-11-9-13-12-4-5-14(22)18-19(12,7-8-20(13)2)16(11)17(15)24-18/h3-6,12-14,18,22H,7-9H2,1-2H3/p+1/t12-,13+,14-,18-,19-/m0/s1 C11778 cpd08583 MNXM56241 Heterocodeine Heterocodeine C18H21NO3 299 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2[NH+](CC3)C)ccc1O FNAHUZTWOVOCTL-XSSYPUMDSA-O 5685 InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,11-12,14,17,20H,7-9H2,1-2H3/p+1/t11-,12+,14-,17-,18-/m0/s1 C11779 cpd08584 MNXM38679 6-Ethylmorphine 6-Ethylmorphine C19H23NO3 313 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCO[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2[NH+](CC3)C)ccc1O SWYNUDMXTNTERF-SSTWWWIQSA-O 2184 InChI=1S/C19H23NO3/c1-3-22-15-7-5-12-13-10-11-4-6-14(21)17-16(11)19(12,18(15)23-17)8-9-20(13)2/h4-7,12-13,15,18,21H,3,8-10H2,1-2H3/p+1/t12-,13+,15-,18-,19-/m0/s1 C11780 cpd08585 MNXM38560 6-Acetylmorphine 6-Acetylmorphine C19H21NO4 327 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2[NH+](CC3)C)ccc1O JJGYGPZNTOPXGV-SSTWWWIQSA-O HMDB41812 2168 InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/p+1/t12-,13+,15-,18-,19-/m0/s1 C11781 cpd08586 MNXM50792 Dihydromorphine Dihydromorphine C17H21NO3 287 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2[NH+](CC3)C)ccc1O IJVCSMSMFSCRME-KBQPJGBKSA-O HMDB60548 4575 InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/p+1/t10-,11+,13-,16-,17-/m0/s1 C11782 cpd08587 MNXM6331 Minovincinine Minovincinine C21H26N2O3 354 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[CH]1C[C@@]2(CCC[NH+]3[C@@H]2[C@@]2(C1=Nc1c2cccc1)CC3)[CH](O)C BKMGDPNQILJWLI-VFZBCNBRSA-O 6941 InChI=1S/C21H26N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-4,6-7,13,19,22,24H,5,8-12H2,1-2H3/p+1/t13?,19-,20-,21-/m0/s1 C11783 cpd08588 MNXM11469 Echitovenine Echitovenine C23H28N2O4 396 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[CH]1C[C@@]2(CCC[NH+]3[C@@H]2[C@@]2(C1=Nc1c2cccc1)CC3)[CH](OC(=O)C)C UELNVPGLHDEZFM-PKQGEJGHSA-O 4752 InChI=1S/C23H28N2O4/c1-14(29-15(2)26)22-9-6-11-25-12-10-23(21(22)25)17-7-4-5-8-18(17)24-19(23)16(13-22)20(27)28-3/h4-5,7-8,14,21,24H,6,9-13H2,1-3H3/p+1/t14?,21-,22-,23-/m0/s1 C11784 cpd08589 MNXM8948 Normorphine Normorphine C16H17NO3 271 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2[NH2+]CC3)ccc1O ONBWJWYUHXVEJS-ZTYRTETDSA-O HMDB41959 7633 InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/p+1/t9-,10+,12-,15-,16-/m0/s1 C11785 cpd08590 MNXM570914 Morphine N-oxide Morphine N-oxide C17H19NO4 301 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(=O)(CC3)C)ccc1O AMAPEXTUMXQULJ-APQDOHRLSA-N 7002 InChI=1S/C17H19NO4/c1-18(21)7-6-17-10-3-5-13(20)16(17)22-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-,18?/m0/s1 C11786 cpd08591 MNXM64133 Nalorphine Nalorphine C19H21NO3 311 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC[NH+]1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)O)c(cc1)O UIQMVEYFGZJHCZ-SSTWWWIQSA-O 7458 InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2/p+1/t12-,13+,15-,18-,19-/m0/s1 C11787 cpd08592 MNXM33625 17-Methylmorphinan 17-Methylmorphinan C17H23N 241 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH+]1CC[C@@]23[C@H]([C@H]1Cc1c3cccc1)CCCC2 IHBSVVZENGBQDY-BBWFWOEESA-O 7303 InChI=1S/C17H23N/c1-18-11-10-17-9-5-4-8-15(17)16(18)12-13-6-2-3-7-14(13)17/h2-3,6-7,15-16H,4-5,8-12H2,1H3/p+1/t15-,16+,17-/m0/s1 C11788 cpd08593 MNXM61576 Metazocine Metazocine C15H21NO 231 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH+]1CC[C@@]2([C@H]([C@H]1Cc1c2cc(cc1)O)C)C YGSVZRIZCHZUHB-COLVAYQJSA-O 6799 InChI=1S/C15H21NO/c1-10-14-8-11-4-5-12(17)9-13(11)15(10,2)6-7-16(14)3/h4-5,9-10,14,17H,6-8H2,1-3H3/p+1/t10-,14+,15+/m0/s1 C11789 cpd08594 MNXM74893 Phenazocine Phenazocine C22H27NO 321 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc2c(c1)[C@]1(C)CC[NH+]([C@H](C2)[C@@H]1C)CCc1ccccc1 ZQHYKVKNPWDQSL-KNXBSLHKSA-O 8056 InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/p+1/t16-,21+,22+/m0/s1 C11790 cpd08595 MNXM44681 Bremazocine Bremazocine C20H29NO2 315 ModelSEED 0 1 0 null 0 -1.04 6.61822 null null null CC[C@]12CC[NH+]([C@@H](C2(C)C)Cc2c1cc(O)cc2)CC1(O)CC1 ZDXGFIXMPOUDFF-XLIONFOSSA-O 3171 InChI=1S/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3/p+1/t17-,20+/m1/s1 C11791 cpd08596 MNXM59062 Ketobemidone Ketobemidone C15H21NO2 247 ModelSEED 0 1 0 null 0 0.03 1.53338 null null null CCC(=O)C1(CC[NH+](CC1)C)c1cccc(c1)O ALFGKMXHOUSVAD-UHFFFAOYSA-O HMDB41913 6125 InChI=1S/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3/p+1 C11792 cpd08597 MNXM52881 Etorphine Etorphine C25H34NO4 412 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCC[C@@]([C@H]1C[C@]23C=C[C@]1(OC)[C@H]1[C@]43CC[NH+]([C@@H]2Cc2c4c(O1)c(O)cc2)C)(O)C QRHQPCRIZNMZIZ-MASJHSKDSA-O 4912 InChI=1S/C25H33NO3/c1-5-9-22(2,27)18-15-23-10-11-25(18,28-4)21-24(23)12-13-26(3)19(23)14-16-7-6-8-17(29-21)20(16)24/h6-8,10-11,18-19,21,27H,5,9,12-15H2,1-4H3/p+1/t18-,19-,21-,22-,23-,24+,25-/m1/s1 C11793 cpd08598 MNXM51208 Diprenorphine Diprenorphine C26H36NO4 426 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CO[C@]12CC[C@]3(C[C@@H]1C(O)(C)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3[NH+](CC1)CC1CC1)ccc2O OIJXLIIMXHRJJH-KNLIIKEYSA-O 4650 InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/p+1/t18-,19-,22-,24-,25+,26-/m1/s1 C11794 cpd08599 MNXM52826 Ethylketocyclazocine Ethylketocyclazocine C19H25NO2 299 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@]12CC[NH+]([C@@H]([CH]2C)C(=O)c2c1cc([O-])cc2)CC1CC1 SEJUQQOPVAUETF-SCTOPSOGSA-O 4901 InChI=1S/C19H25NO2/c1-3-19-8-9-20(11-13-4-5-13)17(12(19)2)18(22)15-7-6-14(21)10-16(15)19/h6-7,10,12-13,17,21H,3-5,8-9,11H2,1-2H3/p+1/t12?,17-,19+/m0/s1 C11795 cpd08600 MNXM88403 U 50488 U 50488 C19H26Cl2N2O 368 ModelSEED 0 1 0 null 0 59.69 2.80122 null null null O=C(N([C@@H]1CCCC[C@H]1[NH+]1CCCC1)C)Cc1ccc(c(c1)Cl)Cl VQLPLYSROCPWFF-QZTJIDSGSA-O 73358 InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/p+1/t17-,18-/m1/s1 C11796 cpd08601 MNXM87219 Tifluadom Tifluadom C22H20FN3OS 393 ModelSEED 0 1 0 null 0 59.36 3.16572 null null null O=C(c1ccsc1)NC[CH]1CNC(=c2c(=[N+]1C)cccc2)c1ccccc1F NPGABYHTDVGGJK-UHFFFAOYSA-O 9591 InChI=1S/C22H20FN3OS/c1-26-16(13-25-22(27)15-10-11-28-14-15)12-24-21(17-6-2-4-8-19(17)23)18-7-3-5-9-20(18)26/h2-11,14,16H,12-13H2,1H3,(H,25,27)/p+1 C11797 cpd08602 MNXM61434 Pyrilamine Pyrilamine C17H24N3O 286 ModelSEED 1 1 0 null 0 91.99 2.3817 null null null COc1ccc(cc1)CN(c1ccccn1)CC[NH+](C)C YECBIJXISLIIDS-UHFFFAOYSA-O HMDB15639 6762 InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3/p+1 C11798 cpd08603 MNXM82187 SK&F 91581 SK&F 91581 C8H14N4S 198 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNC(=S)NCCCc1c[nH]cn1 RGIDMSNTKAZSFO-UHFFFAOYSA-N 8987 InChI=1S/C8H14N4S/c1-9-8(13)11-4-2-3-7-5-10-6-12-7/h5-6H,2-4H2,1H3,(H,10,12)(H2,9,11,13) C11799 cpd08604 MNXM86905 Thiaburimamide Thiaburimamide C8H14N4S2 230 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNC(=S)NCCSCc1c[nH]cn1 XOJHLCFQADZPHU-UHFFFAOYSA-N 9527 InChI=1S/C8H14N4S2/c1-9-8(13)11-2-3-14-5-7-4-10-6-12-7/h4,6H,2-3,5H2,1H3,(H,10,12)(H2,9,11,13) C11800 cpd08605 MNXM37628 4-Methylburimamide 4-Methylburimamide C10H19N4S 227 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CNC(=S)NCCCCc1[nH]c[nH+]c1C UKUMBWIAJWVEDN-UHFFFAOYSA-O 1896 InChI=1S/C10H18N4S/c1-8-9(14-7-13-8)5-3-4-6-12-10(15)11-2/h7H,3-6H2,1-2H3,(H,13,14)(H2,11,12,15)/p+1 C11801 cpd08606 MNXM65933 Oxaburimamide Oxaburimamide C8H14N4OS 214 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNC(=S)NCCOCc1c[nH]cn1 QQUBTDIFERAUKW-UHFFFAOYSA-N 7808 InChI=1S/C8H14N4OS/c1-9-8(14)11-2-3-13-5-7-4-10-6-12-7/h4,6H,2-3,5H2,1H3,(H,10,12)(H2,9,11,14) C11802 cpd08607 MNXM66066 Oxmetidine Oxmetidine C19H21N5O3S 399 ModelSEED 0 1 0 null 0 38.18 3.33997 null null null Cc1nc[nH]c1CSCCNc1ncc(c(=O)[nH]1)Cc1ccc2c(c1)OCO2 YTBDPHYVGACIPC-UHFFFAOYSA-N HMDB41970 7847 InChI=1S/C19H21N5O3S/c1-12-15(23-10-22-12)9-28-5-4-20-19-21-8-14(18(25)24-19)6-13-2-3-16-17(7-13)27-11-26-16/h2-3,7-8,10H,4-6,9,11H2,1H3,(H,22,23)(H2,20,21,24,25) C11803 cpd08608 MNXM59706 Lamtidine Lamtidine C18H28N6O 344 ModelSEED 0 1 0 null 0 115.68 2.52721 null null null Nc1nn(c(n1)NCCCOc1cccc(c1)C[NH+]1CCCCC1)C NRIGRKAXOLMTSK-UHFFFAOYSA-O 6370 InChI=1S/C18H28N6O/c1-23-18(21-17(19)22-23)20-9-6-12-25-16-8-5-7-15(13-16)14-24-10-3-2-4-11-24/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H3,19,20,21,22)/p+1 C11804 cpd08609 MNXM157490 Loxtidine Loxtidine C19H29N5O2 359 ModelSEED 0 1 0 null 0 73.76 2.5224 null null null OCc1nn(c(n1)NCCCOc1cccc(c1)C[NH+]1CCCCC1)C VTLNPNNUIJHJQB-UHFFFAOYSA-O 6550 InChI=1S/C19H29N5O2/c1-23-19(21-18(15-25)22-23)20-9-6-12-26-17-8-5-7-16(13-17)14-24-10-3-2-4-11-24/h5,7-8,13,25H,2-4,6,9-12,14-15H2,1H3,(H,20,21,22)/p+1 C11805 cpd08610 MNXM67589 Pantoprazole Pantoprazole C16H15F2N3O4S 383 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(OC)ccnc1CS(=O)c1nc2c([nH]1)ccc(c2)OC(F)F IQPSEEYGBUAQFF-UHFFFAOYSA-N HMDB05017 50358;7915 InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) C11806 cpd08611 MNXM2441 Vinorine Vinorine C21H22N2O2 334 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C\1/CN2[C@@H]3[CH]4[C@H]1C[C@H]2C1=Nc2c([C@]1([C@@H]4OC(=O)C)C3)cccc2 CLDVMRAEPFQOSD-WEOXKLFPSA-N 16791;15310;9989 InChI=1S/C21H22N2O2/c1-3-12-10-23-16-8-13(12)18-17(23)9-21(20(18)25-11(2)24)14-6-4-5-7-15(14)22-19(16)21/h3-7,13,16-18,20H,8-10H2,1-2H3/b12-3-/t13-,16-,17-,18?,20+,21+/m0/s1 C11807 VINORINE cpd08612 MNXM2167 1,2-Dihydrovomilenine 1,2-Dihydrovomilenine C21H24N2O3 352 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C\1/[C@@H](O)N2[C@@H]3[CH]4[C@H]1C[C@H]2[C@H]1[C@@]([C@@H]4OC(=O)C)(C3)c2c(N1)cccc2 DRMGJVPVCAJMDJ-OEJJZAABSA-N 17372;11155;503 InChI=1S/C21H24N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-20,22,25H,8-9H2,1-2H3/b11-3+/t12-,15-,16-,17?,18-,19+,20+,21+/m0/s1 C11808 12-DIHYDROVOMILENINE cpd08613 MNXM2061 17-O-Acetylnorajmaline 17-O-Acetylnorajmaline C21H27N2O3 355 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[C@H]1[C@@H]2C[C@@H]3[NH+]([C@@H]1O)[C@@H]1[CH]2[C@@H](OC(=O)C)[C@]2([C@H]3Nc3c2cccc3)C1 VAOXSMUPPRUEKF-VFHMDEBLSA-O 17384;11335;29465;780;77725 InChI=1S/C21H26N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h4-7,11-12,15-20,22,25H,3,8-9H2,1-2H3/p+1/t11-,12-,15-,16-,17?,18-,19+,20+,21+/m0/s1 C11809 17-O-ACETYLNORAJMALINE cpd08614 MNXM3071 Norajmaline Norajmaline C19H25N2O2 313 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[C@H]1[C@@H]2C[C@@H]3[NH+]([C@@H]1O)[C@@H]1[CH]2[C@@H](O)[C@]2([C@H]3Nc3c2cccc3)C1 HIOAYNMZFIHQNS-LKISAEQGSA-O 7621;77618 InChI=1S/C19H24N2O2/c1-2-9-10-7-13-16-19(11-5-3-4-6-12(11)20-16)8-14(15(10)17(19)22)21(13)18(9)23/h3-6,9-10,13-18,20,22-23H,2,7-8H2,1H3/p+1/t9-,10-,13-,14?,15+,16-,17+,18+,19+/m0/s1 C11810 CPD-4241 cpd08615 MNXM606 h2mb4p 1-Hydroxy-2-methyl-2-butenyl 4-diphosphate C5H10O8P2 260 ModelSEED -2 1 0 null 0 -475.41 0.559068 null null null OC/C(=C/COP(=O)(OP(=O)(O)[O-])[O-])/C MDSIZRKJVDMQOQ-GORDUTHDSA-K 128753;15664;10952;632 InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/p-3/b5-2+ C11811 h2mb4p HYDROXY-METHYL-BUTENYL-DIP cpd08616 MNXM12132 Lochnerinine Lochnerinine C22H26N2O4 382 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[CH]1C[C@]2(CC)[CH]3O[CH]3C[NH+]3[C@@H]2[C@@]2(C1=Nc1c2ccc(c1)OC)CC3 YKTXUUJZENEUGL-MKHRZCKRSA-O 6511 InChI=1S/C22H26N2O4/c1-4-21-10-13(19(25)27-3)17-22(14-6-5-12(26-2)9-15(14)23-17)7-8-24(20(21)22)11-16-18(21)28-16/h5-6,9,16,18,20,23H,4,7-8,10-11H2,1-3H3/p+1/t16?,18?,20-,21+,22-/m0/s1 C11812 cpd08617 MNXM7269 Demethylalangiside Demethylalangiside C24H29NO10 491 ModelSEED 0 1 0 null 0 -232.28 3.68748 null null null C=C[C@H]1[C@@H](OC=C2[C@H]1C[C@H]1N(C2=O)CCc2c1cc(O)c(c2)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O ODZVWJRTEQQVCO-RJRDEGSCSA-N 4394 InChI=1S/C24H29NO10/c1-2-11-13-6-15-12-7-17(28)16(27)5-10(12)3-4-25(15)22(32)14(13)9-33-23(11)35-24-21(31)20(30)19(29)18(8-26)34-24/h2,5,7,9,11,13,15,18-21,23-24,26-31H,1,3-4,6,8H2/t11-,13+,15-,18-,19-,20+,21-,23+,24+/m1/s1 C11813 cpd08618 MNXM7270 Demethylisoalangiside Demethylisoalangiside C24H29NO10 491 ModelSEED 0 1 0 null 0 -232.28 3.68748 null null null C=C[C@H]1[C@@H](OC=C2[C@H]1C[C@@H]1N(C2=O)CCc2c1cc(O)c(c2)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O ODZVWJRTEQQVCO-ICBTVIENSA-N 4397 InChI=1S/C24H29NO10/c1-2-11-13-6-15-12-7-17(28)16(27)5-10(12)3-4-25(15)22(32)14(13)9-33-23(11)35-24-21(31)20(30)19(29)18(8-26)34-24/h2,5,7,9,11,13,15,18-21,23-24,26-31H,1,3-4,6,8H2/t11-,13+,15+,18-,19-,20+,21-,23+,24+/m1/s1 C11814 cpd08619 MNXM11909 Isoalangiside Isoalangiside C25H31NO10 505 ModelSEED 0 1 0 null 0 -217.63 3.73285 null null null C=C[C@H]1[C@@H](OC=C2[C@H]1C[C@@H]1N(C2=O)CCc2c1cc(O)c(c2)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O BCYNGTTVQNJTCV-ONGZBVEHSA-N 5980 InChI=1S/C25H31NO10/c1-3-12-14-7-16-13-8-17(28)18(33-2)6-11(13)4-5-26(16)23(32)15(14)10-34-24(12)36-25-22(31)21(30)20(29)19(9-27)35-25/h3,6,8,10,12,14,16,19-22,24-25,27-31H,1,4-5,7,9H2,2H3/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1 C11815 cpd08620 MNXM2717 Protoemetine Protoemetine C19H27NO3 317 ModelSEED 0 1 0 null 0 -9.81 2.39926 null null null O=CC[C@H]1C[C@@H]2[NH+](C[C@@H]1CC)CCc1c2cc(OC)c(c1)OC BBVFHYCHEWCGBH-ZQIUZPCESA-O 8589 InChI=1S/C19H27NO3/c1-4-13-12-20-7-5-15-10-18(22-2)19(23-3)11-16(15)17(20)9-14(13)6-8-21/h8,10-11,13-14,17H,4-7,9,12H2,1-3H3/p+1/t13-,14-,17-/m0/s1 C11816 CPD-14815 cpd08621 MNXM6236 Deoxytubulosine Deoxytubulosine C29H37N3O2 459 ModelSEED 0 1 0 null 0 108.86 4.08316 null null null CC[C@H]1C[NH+]2CCc3c([C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c1[nH]c1c2cccc1)cc(c(c3)OC)OC AVJZNOIWPGXYKM-LXFCCGDJSA-P 4433 InChI=1S/C29H37N3O2/c1-4-18-17-32-12-10-19-15-27(33-2)28(34-3)16-23(19)26(32)14-20(18)13-25-29-22(9-11-30-25)21-7-5-6-8-24(21)31-29/h5-8,15-16,18,20,25-26,30-31H,4,9-14,17H2,1-3H3/p+2/t18-,20-,25+,26-/m0/s1 C11817 cpd08622 MNXM4202 (R)-Canadine (R)-Canadine C20H21NO4 339 ModelSEED 0 1 0 null 0 -21.76 4.61395 null null null COc1c(OC)ccc2c1CN1CCc3c([C@H]1C2)cc1c(c3)OCO1 VZTUIEROBZXUFA-MRXNPFEDSA-N 18146;10998;337 InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m1/s1 C11818 R-CANADINE cpd08624 MNXM41486 alpha-Methyl-m-tyrosine alpha-Methyl-m-tyrosine C10H13NO3 195 ModelSEED 0 1 0 null 0 -92.14 0.943137 null null null Oc1cccc(c1)CC(C(=O)[O-])([NH3+])C CAHPJJJZLQXPKS-UHFFFAOYSA-N 10303 InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-3-2-4-8(12)5-7/h2-5,12H,6,11H2,1H3,(H,13,14) C11820 cpd08625 MNXM1137 5-Hydroxyisourate 5-Hydroxyisourate C5H4N4O4 184 ModelSEED 0 1 0 null 0 -112.29 3.61557 null null null O=C1N=C2NC(=O)NC2(C(=O)N1)O LTQYPAVLAYVKTK-UHFFFAOYSA-N HMDB30097 18072;12137;20588;2074;59562 InChI=1S/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12) C11821 5hiu;C11821 5-HYDROXYISOURATE cpd08626 MNXM2124 2amsa 2-Aminomalonate semialdehyde C3H5NO3 103 ModelSEED 0 1 0 null 0 -114.67 0.317871 null null null O=C[C@@H](C(=O)[O-])[NH3+] XMTCKNXTTXDPJX-REOHCLBHSA-N 37012;1020;21210;58671;77662 InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/t2-/m0/s1 C11822 2amsa 2-AMINOMALONATE-SEMIALDEHYDE cpd08627 MNXM9756 2,3-Ene acid 2,3-Ene acid C3H2O2R 71 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C=C/* 891 C11823 cpd08628 MNXM1893 3beta-Hydroxy-5beta-pregnane-20-one 3beta-Hydroxy-5beta-pregnane-20-one C21H34O2 318 ModelSEED 0 1 0 null 0 -39.93 7.19143 null null null O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C AURFZBICLPNKBZ-GRWISUQFSA-N HMDB01471 16229;11910;1721 InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16+,17-,18+,19+,20+,21-/m1/s1 C11825 CPD-5961 cpd08629 MNXM90591 13(1)-Hydroxy-Mg-protoporphyrin IX 13-monomethyl ester 13(1)-Hydroxy-Mg-protoporphyrin IX 13-monomethyl ester C35H33MgN4O5 613 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COC(=O)C[CH](c1c(C)c2n3c1C=C1N=C(C(=C1CCC(=O)[O-])C)C=c1n([Mg]3)c(=CC3=NC(=C2)C(=C3C)C=C)c(c1C)C=C)O YXGNNGXHJXMTIU-BAHPIUMUSA-N InChI=1S/C35H36N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15,32,40H,1-2,10-11,16H2,3-7H3,(H3,36,37,38,39,41,42);/q;+2/b24-12-,25-12?,26-13?,27-14-,28-13-,29-14?,30-15-,31-15?; cpd08630 MNXM90592 13(1)-Oxo-Mg-protoporphyrin IX 13-monomethyl ester 13(1)-Oxo-Mg-protoporphyrin IX 13-monomethyl ester C35H31MgN4O5 611 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COC(=O)CC(=O)c1c(C)c2n3c1C=C1N=C(C(=C1CCC(=O)[O-])C)C=c1n([Mg]3)c(=CC3=NC(=C2)C(=C3C)C=C)c(c1C)C=C IOQIILLGNAOXJE-BAHPIUMUSA-N InChI=1S/C35H34N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15H,1-2,10-11,16H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/b24-12-,25-12?,26-13?,27-14-,28-13-,29-14?,30-15-,31-15?; cpd08631 MNXM90438 Divinylprotochlorophyllide Divinylprotochlorophyllide C35H28MgN4O5 608 ModelSEED -2 1 0 null 0 10000000 10000000 null null null COC(=O)C1=C2c3c(C1=O)c(C)c1n3[Mg]n3c(=Cc4[nH]c2c(CCC(=O)[O-])c4C)c(c(c3=CC2=[NH+]C(=C1)C(=C2C)C=C)C=C)C JUNIUPXPPBQKSQ-UAVVDGTISA-K 30619;14186;19362;29578;58632;77667 InChI=1S/C35H31N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q-1;+2/p-3/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-; C11831 dvpchlld DIVINYL-PROTOCHLOROPHYLLIDE-A cpd08632 MNXM1047 Divinyl chlorophyllide a Divinyl chlorophyllide a C35H30MgN4O5 611 ModelSEED -2 1 0 null 0 10000000 10000000 null null null COC(=O)C1=C(O)c2c3C1=C1N=C([C@H]([C@@H]1CCC(=O)[O-])C)C=c1n4[Mg]n3c(c2C)C=C2N=C(C=c4c(c1C)C=C)C(=C2C=C)C UNSKJTNUDHVNJT-PVMVIUQGSA-K 38259;14185;29576;58688;83349 InChI=1S/C35H33N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,17,21H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q-1;+2/p-3/t17-,21-;/m0./s1 C11832 dvchlda DIVINYLCHLOROPHYLLIDE-A cpd08633 MNXM527485 Isoclavulanic acid Isoclavulanic acid C8H8NO5 198 ModelSEED -1 1 0 null 0 -121.76 2.73815 null null null [O-]C(=O)[C@@H]1N2[C@H](O/C/1=C/CO)CC2=O HZZVJAQRINQKSD-INJCQMSSSA-M 29607;94565 InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/p-1/b4-1+/t6-,7-/m1/s1 C11833 cpd08634 MNXM37352 4-Benzyloxybenzyl alcohol 4-Benzyloxybenzyl alcohol C14H14O2 214 ModelSEED 0 1 0 null 0 3.76 1.65172 null null null OCc1ccc(cc1)OCc1ccccc1 OEBIVOHKFYSBPE-UHFFFAOYSA-N 29486 InChI=1S/C14H14O2/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2 C11834 cpd08635 MNXM63693 nb-hsl N-Butyryl-L-homoserine lactone C8H13NO3 171 ModelSEED 0 1 0 null 0 -92.41 1.17111 null null null CCCC(=O)N[C@H]1CCOC1=O VFFNZZXXTGXBOG-ZCFIWIBFSA-N 29643 InChI=1S/C8H13NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)/t6-/m1/s1 C11837 CPD-10784 cpd08636 MNXM2449 dhptd 4-5-dihydroxy-2-3-pentanedione C5H8O4 132 ModelSEED 0 1 0 null 0 -134.29 0.519222 null null null CC(=O)C(=O)[C@H](CO)O UYTRITJAZOPLCZ-BYPYZUCNSA-N 29484 InChI=1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h4,6,8H,2H2,1H3/t4-/m0/s1 C11838 dhptd DIHYDROXYPENTANEDIONE cpd08637 MNXM574298 N-(3-Oxohexanoyl)homoserine lactone N-(3-Oxohexanoyl)homoserine lactone C10H15NO4 213 ModelSEED 0 1 0 null 0 -119.19 1.2277 null null null CCCC(=O)CC(=O)N[CH]1CCOC1=O YRYOXRMDHALAFL-UHFFFAOYSA-N 29640 InChI=1S/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13) C11839 cpd08638 MNXM2449 N-(3-Oxododecanoyl)homoserine lactone N-(3-Oxododecanoyl)homoserine lactone C16H27NO4 297 ModelSEED 0 1 0 null 0 -109.47 1.43607 null null null CC(=O)C(=O)[C@H](CO)O UYTRITJAZOPLCZ-BYPYZUCNSA-N 29484 InChI=1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h4,6,8H,2H2,1H3/t4-/m0/s1 C11838 dhptd DIHYDROXYPENTANEDIONE cpd08639 MNXM36750 OOHL OOHL C12H19NO4 241 ModelSEED 0 1 0 null 0 -115.95 1.27695 null null null CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O FXCMGCFNLNFLSH-JTQLQIEISA-N 43778 InChI=1S/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)/t10-/m0/s1 C11841 CPD-10782 cpd08640 MNXM574141 N-(3-(S)-Hydroxybutyryl)homoserine lactone N-(3-(S)-Hydroxybutyryl)homoserine lactone C8H13NO4 187 ModelSEED 0 1 0 null 0 -130.45 1.17799 null null null C[C@@H](CC(=O)N[CH]1CCOC1=O)O FIXDIFPJOFIIEC-ZBHICJROSA-N 29637 InChI=1S/C8H13NO4/c1-5(10)4-7(11)9-6-2-3-13-8(6)12/h5-6,10H,2-4H2,1H3,(H,9,11)/t5-,6?/m0/s1 C11842 cpd08641 MNXM468471 2 -(Butylamido)-4-hydroxybutanoic acid 2 -(Butylamido)-4-hydroxybutanoic acid C8H14NO4 188 ModelSEED -1 1 0 null 0 -148.89 0.778176 null null null CCCC(=O)N[CH](C(=O)[O-])CCO FWULQXYJOANGSS-UHFFFAOYSA-M 29466 InChI=1S/C8H15NO4/c1-2-3-7(11)9-6(4-5-10)8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)/p-1 C11843 cpd08642 MNXM63795 N-Heptanoylhomoserine lactone N-Heptanoylhomoserine lactone C11H19NO3 213 ModelSEED 0 1 0 null 0 -87.55 1.2383 null null null CCCCCCC(=O)N[C@H]1CCOC1=O FTMZLSDESAOPSZ-VIFPVBQESA-N 29644 InChI=1S/C11H19NO3/c1-2-3-4-5-6-10(13)12-9-7-8-15-11(9)14/h9H,2-8H2,1H3,(H,12,13)/t9-/m0/s1 C11844 cpd08643 MNXM63200 N-(3-Hydroxy-7-cis-tetradecenoyl)homoserine lactone N-(3-Hydroxy-7-cis-tetradecenoyl)homoserine lactone C18H31NO4 325 ModelSEED 0 1 0 null 0 -91.89 1.4962 null null null CCCCCC/C=C\CCC[CH](CC(=O)N[C@H]1CCOC1=O)O GFSFGXWHLLUVRK-UPVLWJCGSA-N 29638 InChI=1S/C18H31NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h7-8,15-16,20H,2-6,9-14H2,1H3,(H,19,21)/b8-7-/t15?,16-/m0/s1 C11845 cpd08644 MNXM48045 Cyclo(deltaAla-L-Val) Cyclo(deltaAla-L-Val) C8H12N2O2 168 ModelSEED 0 1 0 null 0 -36.4 2.60954 null null null O=C1N[C@@H](C(C)C)C(=O)NC1=C NFYRGJUKSGFWQF-LURJTMIESA-N 29563 InChI=1S/C8H12N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4,6H,3H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1 C11846 cpd08645 MNXM104158 Cyclo(L-Phe-L-Pro) Cyclo(L-Phe-L-Pro) C14H16N2O2 244 ModelSEED 0 1 0 null 0 -5.72 1.94102 null null null O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1CCC2 QZBUWPVZSXDWSB-RYUDHWBXSA-N 69440;29562 InChI=1S/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17)/t11-,12-/m0/s1 C11847 cpd08646 MNXM14242 2-Heptyl-3-hydroxy-quinolone 2-Heptyl-3-hydroxy-quinolone C16H21NO2 259 ModelSEED 0 1 0 null 0 -13.11 1.65814 null null null CCCCCCCc1nc2ccccc2c(c1O)O CEIUIHOQDSVZJQ-UHFFFAOYSA-N 29472 InChI=1S/C16H21NO2/c1-2-3-4-5-6-11-14-16(19)15(18)12-9-7-8-10-13(12)17-14/h7-10,19H,2-6,11H2,1H3,(H,17,18) C11848 CPD-12838 cpd08647 MNXM61724 3-Hydroxy-palmitic acid methyl ester 3-Hydroxy-palmitic acid methyl ester C17H34O3 286 ModelSEED 0 1 0 null 0 -97.96 1.25207 null null null CCCCCCCCCCCCC[CH](CC(=O)OC)O YBTWUESFQWFDMR-UHFFFAOYSA-N 29479 InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3 C11849 cpd08648 MNXM7316 Divinylchlorophyll a Divinylchlorophyll a C55H70MgN4O5 890 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COC(=O)C1=C(O)c2c3C1=C1N=C([C@H]([C@@H]1CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)C)C=c1n4[Mg]n3c(c2C)C=C2N=C(C=c4c(c1C)C=C)C(=C2C=C)C ZNGSRZUYGXSJBD-ONWAGYJKSA-M 73095;73113 InChI=1S/C55H70N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13-14,26,28-33,37,41H,1-2,15-25,27H2,3-12H3,(H-,56,57,58,59,61);/q-2;+2/p-1/b34-26+;/t32-,33-,37+,41+;/m1./s1 C11850 cpd08649 MNXM89428 Zn-Bacterio-chlorophyll a Zn-Bacterio-chlorophyll a C55H74N4O6Zn 951 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COC(=O)C1=C2c3c(C1=O)c(c1n3[Zn]n3c(=C[CH]4[NH+]=C2[C@@H](CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)[C@@H]4C)c(c(c3=CC2=[NH+]C(=C1)[C@H](CC)[C@H]2C)C(=O)C)C)C RIRRBPQKSNZHKW-AGGZHOMASA-M 29709 InChI=1S/C55H75N4O6.Zn/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+;/t31-,32-,34-,35+,39-,40+,51-;/m1./s1 C11851 CPD-9104 cpd08651 MNXM5767 Gibberellin A14 aldehyde Gibberellin A14 aldehyde C20H27O4 331 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C[C@H]1[C@H]2[C@@]([C@H]3[C@@]41C[C@H](C(=C)C4)CC3)(C)CC[C@@H]([C@@]2(C)C(=O)[O-])O YMDYUWHAQBYOMU-HYAYUQHRSA-M 29589 InChI=1S/C20H28O4/c1-11-8-20-9-12(11)4-5-14(20)18(2)7-6-15(22)19(3,17(23)24)16(18)13(20)10-21/h10,12-16,22H,1,4-9H2,2-3H3,(H,23,24)/p-1/t12-,13+,14+,15+,16+,18+,19-,20-/m1/s1 C11853 CPD-6227 cpd08652 MNXM8626 Gibberellin A51-catabolite Gibberellin A51-catabolite C19H20O5 328 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C1C=C2[C@@H]3CC[C@H]4C[C@@]3([C@H]([C@@H]2[C@](C1)(C)C(=O)[O-])C(=O)[O-])CC4=C JBJGOHHQQSPYTO-BLMVKCSQSA-L 29600 InChI=1S/C19H22O5/c1-9-6-19-7-10(9)3-4-13(19)12-5-11(20)8-18(2,17(23)24)14(12)15(19)16(21)22/h5,10,13-15H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)/p-2/t10-,13+,14-,15-,18-,19+/m1/s1 C11854 CPD-498 cpd08653 MNXM8624 Gibberellin A29-catabolite Gibberellin A29-catabolite C19H20O6 344 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C1C=C2[C@@H]3CC[C@@]4(C[C@@]3([C@H]([C@@H]2[C@](C1)(C)C(=O)[O-])C(=O)[O-])CC4=C)O CFYSKMXAQIWPNE-SBECISRQSA-L 29592 InChI=1S/C19H22O6/c1-9-6-18-8-19(9,25)4-3-12(18)11-5-10(20)7-17(2,16(23)24)13(11)14(18)15(21)22/h5,12-14,25H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14+,17+,18-,19-/m0/s1 C11855 CPD-251 cpd08654 MNXM54965 Gibberellin A6 Gibberellin A6 C19H21O6 345 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)C[C@H]1[C@@H]([C@]2(C)C(=O)O3)O1 XNBWKKYPKJHUKD-UQJCXHNCSA-M 29602 InChI=1S/C19H22O6/c1-8-5-17-7-18(8,23)4-3-10(17)19-6-9-13(24-9)16(2,15(22)25-19)12(19)11(17)14(20)21/h9-13,23H,1,3-7H2,2H3,(H,20,21)/p-1/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1 C11856 CPD-15218 cpd08655 MNXM2523 Gibberellin A12 Gibberellin A12 C20H26O4 330 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]1[C@H]2[C@@]([C@H]3[C@]41CC(=C)[C@H](C4)CC3)(C)CCC[C@@]2(C)C(=O)[O-] UJFQJDAESQJXTG-UFUZVNNQSA-L 30088;14301;29587;58627 InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14-,15+,18+,19-,20+/m1/s1 C11857 CPD1F-95 cpd08656 MNXM3604 Gibberellin A14 Gibberellin A14 C20H26O5 346 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C=C1C[C@@]23C[C@@H]1CC[C@H]3[C@]1([C@H]([C@@H]2C(=O)[O-])[C@](C)(C(=O)[O-])[C@H](CC1)O)C NJEWNTGSXKRWKA-MJPABCAUSA-L 29588 InChI=1S/C20H28O5/c1-10-8-20-9-11(10)4-5-12(20)18(2)7-6-13(21)19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/p-2/t11-,12+,13+,14-,15+,18+,19-,20+/m1/s1 C11858 CPD-6228 cpd08657 MNXM3993 Gibberellin A37 open lactone Gibberellin A37 open lactone C20H26O6 362 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@]12CC[C@@H]([C@@]([C@H]2[C@@H]([C@]23[C@H]1CC[C@@H](C2)C(=C)C3)C(=O)[O-])(C)C(=O)[O-])O UAKKWAVFAPTAOA-SQLMURCQSA-L InChI=1S/C20H28O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h11-15,21-22H,1,3-9H2,2H3,(H,23,24)(H,25,26)/p-2/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1 C11859 CPD-6202 cpd08658 MNXM724750 Gibberellin A15 open lactone Gibberellin A15 open lactone C20H26O5 346 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@]12CCC[C@@]([C@H]2[C@@H]([C@@]23[C@H]1CC[C@@H](C3)C(=C)C2)C(=O)[O-])(C)C(=O)[O-] TZGXVFYTKTWKCU-CXXOJBQZSA-L 29590;34774 InChI=1S/C20H28O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h12-15,21H,1,3-10H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14-,15-,18-,19-,20+/m1/s1 C11860 CPD1F-97 cpd08659 MNXM3027 Gibberellin A24 Gibberellin A24 C20H24O5 344 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C[C@]12CCC[C@@]([C@H]2[C@@H]([C@@]23[C@H]1CC[C@@H](C3)C(=C)C2)C(=O)[O-])(C)C(=O)[O-] QQRSSHFHXYSOMF-CXXOJBQZSA-L 32906;24240;29591 InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14-,15-,18-,19-,20+/m1/s1 C11861 CPD1F-120 cpd08660 MNXM3999 Gibberellin A36 Gibberellin A36 C20H24O6 360 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C[C@]12CC[C@@H]([C@@]([C@H]2[C@@H]([C@]23[C@H]1CC[C@H](C2)C(=C)C3)C(=O)[O-])(C)C(=O)[O-])O JZBLVVPDEDCVQA-SQLMURCQSA-L 29595 InChI=1S/C20H26O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26)/p-2/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1 C11862 CPD-6201 cpd08661 MNXM2018 Gibberellin A9 Gibberellin A9 C19H23O4 315 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@@H](C5)CC4)CCC[C@]2(C)C(=O)O3 MHVYWTXXZIFXDT-PKZSZHAESA-M 29605;73255 InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,14-,17+,18+,19-/m1/s1 C11863 CPD1F-134 cpd08662 MNXM1926 Gibberellin A4 Gibberellin A4 C19H23O5 331 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C=C1C[C@@]23C[C@H]1CC[C@H]3[C@@]13[C@H]([C@@H]2C(=O)[O-])[C@](C)([C@H](CC1)O)C(=O)O3 RSQSQJNRHICNNH-NFMPGMCNSA-M 32902;24244;29597;42806;73251 InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1 C11864 CPD1F-137 cpd08663 MNXM54964 Gibberellin A51 Gibberellin A51 C19H23O5 331 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@]23OC(=O)[C@@](C1)([C@H]3[C@@H]([C@]13[C@H]2CC[C@H](C1)C(=C)C3)C(=O)[O-])C HHDWSDSMWJQURA-MHKXYFPYSA-M HMDB35041 29599 InChI=1S/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11-,12-,13-,14-,17-,18+,19-/m1/s1 C11865 CPD-482 cpd08664 MNXM34424 2,3-Dehydro-gibberellin A9 2,3-Dehydro-gibberellin A9 C19H21O4 313 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@@H](C5)CC4)CC=C[C@]2(C)C(=O)O3 NJHXRWOUQCGQAV-YGNOGLJPSA-M 29467 InChI=1S/C19H22O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h3,6,11-14H,1,4-5,7-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,14-,17-,18+,19-/m1/s1 C11866 cpd08665 MNXM54966 Gibberellin A7 Gibberellin A7 C19H21O5 329 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@@H](C5)CC4)C=C[C@@H]([C@]2(C)C(=O)O3)O SEEGHKWOBVVBTQ-NFMPGMCNSA-M 32903;24248;29603 InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/p-1/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1 C11867 CPD-6975 cpd08666 MNXM5164 Gibberellin A34 Gibberellin A34 C19H23O6 347 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C=C1C[C@@]23C[C@H]1CC[C@H]3[C@@]13[C@H]([C@@H]2C(=O)[O-])[C@@](C)(C(=O)O3)[C@H]([C@H](C1)O)O IGZIQAJJXGRAJF-TXZPEUJSSA-M 29593;73258 InChI=1S/C19H24O6/c1-8-5-18-6-9(8)3-4-11(18)19-7-10(20)14(21)17(2,16(24)25-19)13(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/p-1/t9-,10+,11-,12-,13-,14+,17+,18+,19-/m1/s1 C11868 CPD-6224 cpd08667 MNXM8625 Gibberellin A34-catabolite Gibberellin A34-catabolite C19H20O6 344 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C=C1C[C@]23C[C@@H]1CC[C@H]2[CH]1[C@H]([C@@H]3C(=O)[O-])[C@](C)(C(=O)[O-])C(=O)C(=O)C1 ZHUFJGRQVHLFRM-ONBGMUNTSA-L 29594 InChI=1S/C19H22O6/c1-8-6-19-7-9(8)3-4-11(19)10-5-12(20)15(21)18(2,17(24)25)13(10)14(19)16(22)23/h5,9,11,13-15,21H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25)/p-2/t9-,11+,13-,14-,15+,18+,19+/m1/s1 C11869 CPD-632 cpd08668 MNXM8627 Gibberellin A8-catabolite Gibberellin A8-catabolite C19H20O7 360 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]1[C@H]2[CH]([C@H]3[C@]41CC(=C)[C@](C4)(O)CC3)CC(=O)C(=O)[C@@]2(C)C(=O)[O-] NAOFYNMJUGRAFS-UWSJOQIXSA-L 29604 InChI=1S/C19H22O7/c1-8-6-18-7-19(8,26)4-3-10(18)9-5-11(20)14(21)17(2,16(24)25)12(9)13(18)15(22)23/h5,10,12-14,21,26H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25)/p-2/t10-,12+,13+,14-,17-,18-,19-/m0/s1 C11870 CPD-229 cpd08669 MNXM54963 Gibberellin A5 Gibberellin A5 C19H21O5 329 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)CC=C[C@]2(C)C(=O)O3 ZOWHLBOPCIHIHW-KQBHUUJHSA-M 29598 InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,16-,17+,18+,19-/m1/s1 C11871 CPD-15217 cpd08670 MNXM162842 Kaurenol Kaurenol C20H32O 288 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@]1(C)CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@@H](C3)C(=C)C1)C TUJQVRFWMWRMIO-XRNRSJMDSA-N 29611 InChI=1S/C20H32O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h15-17,21H,1,4-13H2,2-3H3/t15-,16-,17+,18+,19-,20-/m1/s1 C11872 ENT-KAUR-16-EN-19-OL cpd08671 MNXM162841 Kaurenal Kaurenal C20H30O 286 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[C@]1(C)CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@@H](C3)C(=C)C1)C JCAVDWHQNFTFBW-XRNRSJMDSA-N 29609 InChI=1S/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3/t15-,16-,17+,18+,19-,20-/m1/s1 C11873 ENT-KAUR-16-EN-19-AL cpd08672 MNXM1424 Kaurenic acid Kaurenic acid C20H29O2 301 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C=C1C[C@@]23C[C@@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)[O-])C NIKHGUQULKYIGE-OTCXFQBHSA-M 15417;10787;12815;132865;23921;24953;29610;57297 InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/p-1/t14-,15+,16+,18-,19-,20-/m1/s1 C11874 CPD1F-132 cpd08673 MNXM1825 (-)-Kaur-16-en-7beta-ol-19-oic acid (-)-Kaur-16-en-7beta-ol-19-oic acid C20H29O3 317 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C=C1C[C@@]23C[C@@H]1CC[C@H]3[C@]1([C@H](C[C@@H]2O)[C@@](C)(CCC1)C(=O)[O-])C KMLXVEXJZSTMBV-YDIYEOSVSA-M 15419;10838;12812;23918;29734;57298 InChI=1S/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/p-1/t13-,14+,15+,16+,18+,19-,20+/m1/s1 C11875 CPD1F-136 cpd08674 MNXM11491 6beta,7beta-Dihydroxykaurenoic acid 6beta,7beta-Dihydroxykaurenoic acid C20H29O4 333 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C=C1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H]([C@@H]([C@@H]2O)O)[C@@](C)(CCC1)C(=O)[O-])C MXCZWKLLVGCJTB-MFOCMZDKSA-M 29502 InChI=1S/C20H30O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(21)16(20)22/h12-16,21-22H,1,4-10H2,2-3H3,(H,23,24)/p-1/t12-,13+,14+,15+,16+,18+,19-,20+/m1/s1 C11876 CPD-5001 cpd08675 MNXM4582 (+)-Sandaracopimaradiene (+)-Sandaracopimaradiene C20H32 272 ModelSEED 0 1 0 null 0 71.82 4.15659 null null null C=C[C@]1(C)CC[C@@H]2C(=C1)CC[C@H]1[C@@]2(C)CCCC1(C)C XDSYKASBVOZOAG-LFGUQSLTSA-N 50061;29454;63708 InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19-,20+/m1/s1 C11877 CPD-13869;CPD-4753 cpd08676 MNXM1997 Abietadiene Abietadiene C20H32 272 ModelSEED 0 1 0 null 0 58.57 4.06122 null null null CC(C1=CC2=CC[C@@H]3[C@]([C@H]2CC1)(C)CCCC3(C)C)C BBPXZLJCPUPNGH-CMKODMSKSA-N 30232;10771;29508;50072 InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18-,20+/m0/s1 C11878 --ABIETADIENE cpd08677 MNXM3205 Levopimaradiene Levopimaradiene C20H32 272 ModelSEED 0 1 0 null 0 58.57 4.06122 null null null CC(C1=CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCCC1(C)C)C ASPVQUYRFYUDSC-CMKODMSKSA-N 29616 InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,13-14,17-18H,6,8-12H2,1-5H3/t17-,18-,20+/m0/s1 C11879 CPD-8695 cpd08678 MNXM5848 Neoabietadiene Neoabietadiene C20H32 272 ModelSEED 0 1 0 null 0 84.31 4.6486 null null null CC(=C1CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCCC1(C)C)C MRRHSEMHYVQUFK-CMKODMSKSA-N 29651 InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h13,17-18H,6-12H2,1-5H3/t17-,18-,20+/m0/s1 C11880 CPD-8696 cpd08679 MNXM6371 Palustradiene Palustradiene C20H32 272 ModelSEED 0 1 0 null 0 67.39 4.19407 null null null CC(C1=CC2=C(CC1)[C@@]1(C)CCCC([C@@H]1CC2)(C)C)C KEQXEEMBFONZBL-AZUAARDMSA-N 29659 InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h13-14,18H,6-12H2,1-5H3/t18-,20+/m0/s1 C11881 CPD-8697 cpd08680 MNXM1808 Abietol Abietol C20H32O 288 ModelSEED 0 1 0 null 0 18.66 3.95752 null null null OC[C@]1(C)CCC[C@]2([C@H]1CC=C1[C@@H]2CCC(=C1)C(C)C)C GQRUHVMVWNKUFW-LWYYNNOASA-N HMDB34736 29510 InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18,21H,5-6,8-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1 C11882 CPD-8691 cpd08681 MNXM3641 Levopimarinol Levopimarinol C20H32O 288 ModelSEED 0 1 0 null 0 18.66 3.95752 null null null OC[C@]1(C)CCC[C@]2([C@H]1CCC1=CC(=CC[C@H]21)C(C)C)C CYOURYOZWLIJFB-LWYYNNOASA-N 52482 InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,12,14,17-18,21H,5,7-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1 C11883 CPD-8705 cpd08682 MNXM5849 Neoabietol Neoabietol C20H32O 288 ModelSEED 0 1 0 null 0 44.4 4.55828 null null null OC[C@]1(C)CCC[C@]2([C@H]1CCC1=CC(=C(C)C)CC[C@H]21)C MUBMRBNHMHINMF-LWYYNNOASA-N 29654 InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12,17-18,21H,5-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1 C11884 cpd08683 MNXM5847 Neoabietal Neoabietal C20H30O 286 ModelSEED 0 1 0 null 0 53.88 4.55864 null null null O=C[C@]1(C)CCC[C@]2([C@H]1CCC1=CC(=C(C)C)CC[C@H]21)C JPCTZWFFRZZTMM-LWYYNNOASA-N 29652 InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12-13,17-18H,5-11H2,1-4H3/t17-,18-,19-,20+/m0/s1 C11885 cpd08684 MNXM3640 Levopimarinal Levopimarinal C20H30O 286 ModelSEED 0 1 0 null 0 28.14 3.95794 null null null O=C[C@]1(C)CCC[C@]2([C@H]1CCC1=CC(=CC[C@H]21)C(C)C)C QAOPEXQKBQUUSQ-LWYYNNOASA-N 52483 InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,12-14,17-18H,5,7-11H2,1-4H3/t17-,18-,19-,20+/m0/s1 C11886 CPD-8707 cpd08685 MNXM1718 Abietal Abietal C20H30O 286 ModelSEED 0 1 0 null 0 28.14 3.95794 null null null O=C[C@]1(C)CCC[C@]2([C@H]1CC=C1[C@@H]2CCC(=C1)C(C)C)C HOFSYSONRIGEAC-LWYYNNOASA-N 29509;656032 InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12-14,17-18H,5-6,8-11H2,1-4H3/t17-,18-,19-,20+/m0/s1 C11887 CPD-8693 cpd08686 MNXM8839 L-Pimaric acid L-Pimaric acid C20H29O2 301 ModelSEED -1 1 0 null 0 -24.56 3.9561 null null null CC(C1=CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)[O-])C RWWVEQKPFPXLGL-ONCXSQPRSA-M 29615 InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,12-13,16-17H,5,7-11H2,1-4H3,(H,21,22)/p-1/t16-,17+,19+,20+/m0/s1 C11888 CPD-8708 cpd08687 MNXM8935 Neoabietic acid Neoabietic acid C20H29O2 301 ModelSEED -1 1 0 null 0 1.18 4.55704 null null null CC(=C1CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)[O-])C KGMSWPSAVZAMKR-ONCXSQPRSA-M 29653 InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12,16-17H,5-11H2,1-4H3,(H,21,22)/p-1/t16-,17+,19+,20+/m0/s1 C11889 CPD-8712 cpd08688 MNXM3539 Aphidicolan-16beta-ol Aphidicolan-16beta-ol C20H34O 290 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@@]1(O)CC[C@]23C[C@@H]1C[C@@H]2CC[C@@H]1[C@]3(C)CCCC1(C)C ODCPNBCPLWJVQI-AEVHBADWSA-N 29519 InChI=1S/C20H34O/c1-17(2)8-5-9-18(3)16(17)7-6-14-12-15-13-20(14,18)11-10-19(15,4)21/h14-16,21H,5-13H2,1-4H3/t14-,15+,16-,18-,19+,20-/m0/s1 C11890 CPD-11425 cpd08689 MNXM7074 Aphidicol-16-ene Aphidicol-16-ene C20H32 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C1CC[C@]23C[C@@H]1C[C@@H]2CC[C@@H]1[C@]3(C)CCCC1(C)C GNNRCBBKCVNPSC-TXTPUJOMSA-N 29518 InChI=1S/C20H32/c1-14-8-11-20-13-15(14)12-16(20)6-7-17-18(2,3)9-5-10-19(17,20)4/h15-17H,1,5-13H2,2-4H3/t15-,16-,17-,19-,20-/m0/s1 C11891 cpd08690 MNXM10723 Aphidicol-15-ene Aphidicol-15-ene C20H32 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CC[C@]23C[C@@H]1C[C@@H]2CC[C@@H]1[C@]3(C)CCCC1(C)C OQLQRDAXEXXZKZ-TXTPUJOMSA-N 29517 InChI=1S/C20H32/c1-14-8-11-20-13-15(14)12-16(20)6-7-17-18(2,3)9-5-10-19(17,20)4/h8,15-17H,5-7,9-13H2,1-4H3/t15-,16-,17-,19-,20-/m0/s1 C11892 cpd08691 MNXM10904 Cembrene Cembrene C20H32 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C/1=C\CC/C(=C/C/C=C(\C=C\[CH](CC1)C(C)C)/C)/C DMHADBQKVWXPPM-HPKGDXISSA-N HMDB36845 29550 InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12+,17-8+,18-10-,19-11+ C11893 cpd08692 MNXM1780 Taxa-4,11-diene Taxa-4,11-diene C20H32 272 ModelSEED 0 1 0 null 0 53.67 6.67754 null null null CC1=CCC[C@@]2([C@@H]1C[C@@H]1CCC(=C(C1(C)C)CC2)C)C FRJSECSOXKQMOD-HQRMLTQVSA-N 30037;15205;29686 InChI=1S/C20H32/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h7,16,18H,6,8-13H2,1-5H3/t16-,18+,20-/m0/s1 C11894 TAXA-411-DIENE cpd08693 MNXM1295 Taxa-4(20),11(12)-dien-5alpha-ol Taxa-4(20),11(12)-dien-5alpha-ol C20H32O 288 ModelSEED 0 1 0 null 0 35.79 6.92784 null null null C=C1[C@@H](O)CC[C@@]2([C@@H]1C[C@@H]1CCC(=C(C1(C)C)CC2)C)C QHDGSWAXTYWVOP-ZNWBIBPKSA-N 30038;15203;29684 InChI=1S/C20H32O/c1-13-6-7-15-12-17-14(2)18(21)9-11-20(17,5)10-8-16(13)19(15,3)4/h15,17-18,21H,2,6-12H2,1,3-5H3/t15-,17+,18-,20+/m0/s1 C11895 TAXA-42011-DIEN-5A-OL cpd08694 MNXM1951 Taxa-4(20),11(12)-dien-5alpha-yl acetate Taxa-4(20),11(12)-dien-5alpha-yl acetate C22H34O2 330 ModelSEED 0 1 0 null 0 -1.66 6.94723 null null null CC(=O)O[C@H]1CC[C@@]2([C@@H](C1=C)C[C@@H]1CCC(=C(CC2)C1(C)C)C)C APIZAZFFQBVSJA-ZJDLJICXSA-N 30042;15204;29685;58626 InChI=1S/C22H34O2/c1-14-7-8-17-13-19-15(2)20(24-16(3)23)10-12-22(19,6)11-9-18(14)21(17,4)5/h17,19-20H,2,7-13H2,1,3-6H3/t17-,19+,20-,22+/m0/s1 C11896 TAXA-42011-DIEN-5-ALPHA-YL-ACETATE cpd08695 MNXM3100 Taxa-4(20),11(12)-dien-5alpha,13alpha-diol Taxa-4(20),11(12)-dien-5alpha,13alpha-diol C20H32O2 304 ModelSEED 0 1 0 null 0 -4.05 6.88399 null null null O[C@H]1CC[C@@]2([C@@H](C1=C)C[C@@H]1C[C@@H](C(=C(CC2)C1(C)C)C)O)C VTDWDDILICLAEK-RDGCENLJSA-N 30041;15202;29682;58625 InChI=1S/C20H32O2/c1-12-15-6-8-20(5)9-7-17(21)13(2)16(20)10-14(11-18(12)22)19(15,3)4/h14,16-18,21-22H,2,6-11H2,1,3-5H3/t14-,16-,17+,18+,20-/m1/s1 C11897 TAXA-42011-DIEN-5A13A-DIOL cpd08696 MNXM1618 5alpha-Acetoxytaxa-4(20),11(12)-dien-10beta-ol 5alpha-Acetoxytaxa-4(20),11(12)-dien-10beta-ol C22H34O3 346 ModelSEED 0 1 0 null 0 -41.5 6.90121 null null null CC(=O)O[C@H]1CC[C@@]2([C@@H](C1=C)C[C@@H]1CCC(=C([C@H](C2)O)C1(C)C)C)C BMPKIAPYMZISRD-PQTWGXLHSA-N 50436;11308;29683 InChI=1S/C22H34O3/c1-13-7-8-16-11-17-14(2)19(25-15(3)23)9-10-22(17,6)12-18(24)20(13)21(16,4)5/h16-19,24H,2,7-12H2,1,3-6H3/t16-,17+,18-,19-,22-/m0/s1 C11898 10-BETA-HYDROXYTAXA-42011-DIEN-5-ALPH cpd08697 MNXM1976 10-Deacetyl-2-debenzoylbaccatin III 10-Deacetyl-2-debenzoylbaccatin III C22H32O9 440 ModelSEED 0 1 0 null 0 -320.81 12.382 null null null CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](O)[C@]2(O)C[C@H](O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O LHXBWTCSJBQSGI-QOBCYHTASA-N 32897;11299;29460 InChI=1S/C22H32O9/c1-9-11(24)7-22(29)18(28)16-20(5,17(27)15(26)14(9)19(22,3)4)12(25)6-13-21(16,8-30-13)31-10(2)23/h11-13,15-16,18,24-26,28-29H,6-8H2,1-5H3/t11-,12-,13+,15+,16-,18-,20+,21-,22+/m0/s1 C11899 10-DEACETYL-2-DEBENZOYLBACCATIN-III cpd08698 MNXM2003 Baccatin III Baccatin III C31H38O11 586 ModelSEED 0 1 0 null 0 -362.01 12.4609 null null null CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C OVMSOCFBDVBLFW-VHLOTGQHSA-N 32898;13870;29546 InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1 C11900 BACCATIN-III cpd08700 MNXM719 syn-Copalyl diphosphate syn-Copalyl diphosphate C20H34O7P2 448 ModelSEED -2 1 0 null 0 -377.65 4.08979 null null null C/C(=C\COP(=O)(OP(=O)(O)[O-])[O-])/CC[C@@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C JCAIWDXKLCEQEO-HZEYQZKKSA-K 29739;58622 InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18+,20-/m1/s1 C11902 CPD-8719 cpd08701 MNXM1933 MP Methanophenazine C37H50N2O 538 ModelSEED 0 1 0 null 0 165.11 3.63512 null null null C[CH](CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)CCOc1ccc2c(c1)nc1c(n2)cccc1 VRHMBACMYZITGD-QAAQOENVSA-N 29118;11460;14589;29628 InChI=1S/C37H50N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-24,27,32H,9-12,14,16,18,20,25-26H2,1-6H3/b29-15+,30-17+,31-19+ C11903 CPD-7323 cpd08702 MNXM2014 Dihydromethanophenazine Dihydromethanophenazine C37H52N2O 540 ModelSEED 0 1 0 null 0 171.08 3.5948 null null null C[CH](CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)CCOc1ccc2c(c1)[nH]c1c([nH]2)cccc1 LNCNNIYZOUNGMU-QAAQOENVSA-N 50375;14157;29574 InChI=1S/C37H52N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-24,27,32,38-39H,9-12,14,16,18,20,25-26H2,1-6H3/b29-15+,30-17+,31-19+ C11904 DIHYDROMETHANOPHENAZINE cpd08703 MNXM7377 Gibberellin A53 aldehyde Gibberellin A53 aldehyde C20H27O4 331 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C[C@H]1[C@H]2[C@@]([C@H]3[C@]41CC(=C)[C@](C4)(O)CC3)(C)CCC[C@@]2(C)C(=O)[O-] DHEPJQQWDJWPJY-XQIDNCIUSA-M 29601 InChI=1S/C20H28O4/c1-12-9-19-11-20(12,24)8-5-14(19)17(2)6-4-7-18(3,16(22)23)15(17)13(19)10-21/h10,13-15,24H,1,4-9,11H2,2-3H3,(H,22,23)/p-1/t13-,14-,15-,17-,18+,19+,20-/m0/s1 C11905 cpd08704 MNXM82332 Sodium arsenite Sodium arsenite AsNaO2 130 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [Na]O[AsH]=O PTLRDCMBXHILCL-UHFFFAOYSA-M 29678 InChI=1S/AsHO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1 C11906 CPD0-1496 cpd08706 MNXM2225 dTDP-3-oxo-6-deoxy-D-glucose dTDP-3-oxo-6-deoxy-D-glucose C16H22N2O15P2 544 ModelSEED -2 1 0 null 0 -680.33 2.86294 null null null null GTUIYEAZCHHLMA-BGLXAFIRSA-L 27678;10504;23537;63269 InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,11-,13-,15-/m1/s1 C11908 CPD-13841 cpd08707 MNXM5143 dTDP-3-oxo-4,6-dideoxy-D-glucose dTDP-3-oxo-4,6-dideoxy-D-glucose C16H22N2O14P2 528 ModelSEED -2 1 0 null 0 -640.49 2.77372 null null null null RZMOCWAVIGQAOB-DIRLFQLBSA-L 27645;10503;76280 InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-14(7)22)12-4-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)10(20)3-8(2)29-15/h5,8-9,11-13,15,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9+,11-,12-,13-,15-/m1/s1 C11909 CPD-13777 cpd08708 MNXM3266 dTDP-3-amino-3,4,6-trideoxy-D-glucose dTDP-3-amino-3,4,6-trideoxy-D-glucose C16H26N3O13P2 530 ModelSEED -1 1 0 null 0 -611.8 2.81286 null null null null MXOBHOLDACULIR-YIQYKESKSA-M 10502;28375;23535;29718;63262 InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-1/t8-,9+,10+,11-,12-,13-,15-/m1/s1 C11910 CPD-13775 cpd08709 MNXM1556 dTDP-D-desosamine dTDP-D-desosamine C18H30N3O13P2 558 ModelSEED -1 1 0 null 0 -597.35 3.06353 null null null null FFPCARSBUVGIOB-BKRCCOPCSA-M 27948;10520;23549;29727;63260;63306 InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-16(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-17-15(23)11(20(3)4)5-10(2)31-17/h7,10-15,17,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-1/t10-,11+,12+,13-,14-,15-,17-/m1/s1 C11911 CPD-13776 cpd08710 MNXM7335 dTDP-6-deoxy-D-allose dTDP-6-deoxy-D-allose C16H24N2O15P2 546 ModelSEED -2 1 0 null 0 -686.89 2.92935 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)O)O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O ZOSQFDVXNQFKBY-BVSJMFFESA-L 29726;74143 InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,11-,12-,13-,15-/m1/s1 C11912 CPD-15926 cpd08711 MNXM48571 D-Mycinose D-Mycinose C8H16O5 192 ModelSEED 0 1 0 null 0 -152.75 1.67818 null null null CO[C@H]1[CH](O)O[C@@H]([C@H]([C@H]1OC)O)C SXWBIRCAXZNEGK-RTRLPJTCSA-N InChI=1S/C8H16O5/c1-4-5(9)6(11-2)7(12-3)8(10)13-4/h4-10H,1-3H3/t4-,5-,6-,7-,8?/m1/s1 C11913 cpd08712 MNXM5144 dTDP-3-methyl-4-oxo-2,6-dideoxy-L-glucose dTDP-3-methyl-4-oxo-2,6-dideoxy-L-glucose C17H24N2O14P2 542 ModelSEED -2 1 0 null 0 -641.81 2.72326 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@@H](C)C(=O)[C@](C1)(C)O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O JOZTVKXGCLUNKC-DHBRWODKSA-L 27498;10515;23546 InChI=1S/C17H26N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-13,20,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-2/t9-,10-,11+,12+,13+,17+/m0/s1 C11915 CPD-13987 cpd08713 MNXM3986 dTDP-L-mycarose dTDP-L-mycarose C17H26N2O14P2 544 ModelSEED -2 1 0 null 0 -648.37 2.75362 null null null null WILFWCJMOXHLEQ-ORWDRJNOSA-L 10525;27801;23554;29731;76814 InChI=1S/C17H28N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-14,20-21,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-2/t9-,10-,11+,12+,13+,14-,17+/m0/s1 C11916 CPD-13967 cpd08714 MNXM47162 L-Cladinose L-Cladinose C8H16O4 176 ModelSEED 0 1 0 null 0 -128.88 1.34455 null null null C[C@@]([C@H]([C@@H](O)C)O)(OC)CC=O AJSDVNKVGFVAQU-BIIVOSGPSA-N 29612 InChI=1S/C8H16O4/c1-6(10)7(11)8(2,12-3)4-5-9/h5-7,10-11H,4H2,1-3H3/t6-,7-,8+/m0/s1 C11917 cpd08715 MNXM101831 Maltol Maltol C6H5O3 125 ModelSEED -1 1 0 null 0 -65.93 1.69737 null null null O=c1ccoc(c1O)C XPCTZQVDEJYUGT-UHFFFAOYSA-N HMDB30776 69438 InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3 C11918 CPD-15508 cpd08716 MNXM6262 dTDP-L-megosamine dTDP-L-megosamine C18H30N3O13P2 558 ModelSEED -1 1 0 null 0 -597.35 3.06353 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@@H](C)[C@@H]([C@@H](C1)[NH+](C)C)O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O XPIWJCQKSXFPJI-AUZYSZHDSA-M 29730 InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-16,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-1/t10-,11+,12-,13+,14+,15+,16-/m0/s1 C11919 CPD-14683 cpd08717 MNXM3985 dTDP-L-olivose dTDP-L-olivose C16H24N2O14P2 530 ModelSEED -2 1 0 null 0 -647.05 2.82013 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@@H]1C[C@H](O)[C@H]([C@@H](O1)C)O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O GLUZBIYLBPDBPE-LITXJTQSSA-L 29733 InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9-,10-,11+,12+,13+,14-/m0/s1 C11920 CPD-11915 cpd08718 MNXM1082 dTDP-L-oleandrose dTDP-L-oleandrose C17H26N2O14P2 544 ModelSEED -2 1 0 null 0 -632.4 2.84598 null null null CO[C@H]1C[C@H](O[C@H]([C@@H]1O)C)OP(=O)(OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O)[O-])[O-] KXTSABXLDGUXAE-BNESJGNISA-L 29732 InChI=1S/C17H28N2O14P2/c1-8-6-19(17(23)18-16(8)22)13-4-10(20)12(31-13)7-29-34(24,25)33-35(26,27)32-14-5-11(28-3)15(21)9(2)30-14/h6,9-15,20-21H,4-5,7H2,1-3H3,(H,24,25)(H,26,27)(H,18,22,23)/p-2/t9-,10-,11-,12+,13+,14+,15-/m0/s1 C11921 CPD-13945 cpd08719 MNXM5728 dTDP-4-oxo-2,6-dideoxy-D-glucose dTDP-4-oxo-2,6-dideoxy-D-glucose C16H22N2O14P2 528 ModelSEED -2 1 0 null 0 -640.49 2.77372 null null null null AONILRCSLAIOQE-LREJFELKSA-L 84537;85368 InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9+,10-,11-,12-,13-/m1/s1 C11922 CPD-13381 cpd08720 MNXM2670 dTDP-D-olivose dTDP-D-olivose C16H24N2O14P2 530 ModelSEED -2 1 0 null 0 -647.05 2.82013 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O GLUZBIYLBPDBPE-XPGNYHPSSA-L 29729 InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9+,10-,11-,12-,13-,14-/m1/s1 C11923 CPD-11916 cpd08721 MNXM2414 Perillic acid Perillic acid C10H13O2 165 ModelSEED -1 1 0 null 0 -31.19 1.07099 null null null CC(=C)[CH]1CCC(=CC1)C(=O)[O-] CDSMSBUVCWHORP-UHFFFAOYSA-M HMDB04586;HMDB06539 36999;25936;29661;62641 InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/p-1 C11924 CPD-12443 cpd08722 MNXM2224 dTDP-3-amino-3,6-dideoxy-D-glucose dTDP-3-amino-3,6-dideoxy-D-glucose C16H26N3O14P2 546 ModelSEED -1 1 0 null 0 -651.64 2.91691 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)[NH3+])O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O KVYJLJOGNUNRJK-HALQBZCBSA-M 63264;63265 InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-1/t7-,8+,9-,10-,11+,12-,13-,15-/m1/s1 C11925 CPD-13781 cpd08723 MNXM7334 dTDP-4-oxo-6-deoxy-D-allose dTDP-4-oxo-6-deoxy-D-allose C16H22N2O15P2 544 ModelSEED -2 1 0 null 0 -680.33 2.86294 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@H](C)C(=O)[C@H]([C@H]1O)O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O PSXWNITXWWECNY-MCPUFDOLSA-L 76253;76289 InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,12-,13-,15-/m1/s1 C11926 CPD-15548 cpd08724 MNXM2520 dTDP-4-oxo-2,6-dideoxy-L-mannose dTDP-4-oxo-2,6-dideoxy-L-mannose C16H22N2O14P2 528 ModelSEED -2 1 0 null 0 -640.49 2.77372 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@@H]1C[C@H](O)C(=O)[C@@H](O1)C)[O-])[O-])n1cc(C)c(=O)[nH]c1=O AONILRCSLAIOQE-DVWMECQTSA-L 29724 InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9-,10-,11+,12+,13+/m0/s1 C11927 CPD-13954 cpd08725 MNXM11453 dTDP-4-oxo-2,6-dideoxy-D-allose dTDP-4-oxo-2,6-dideoxy-D-allose C16H22N2O14P2 528 ModelSEED -2 1 0 null 0 -640.49 2.77372 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@@H]1C[C@H](O)C(=O)[C@H](O1)C)[O-])[O-])n1cc(C)c(=O)[nH]c1=O AONILRCSLAIOQE-KISRQWFGSA-L 29722 InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9+,10+,11-,12-,13-/m1/s1 C11928 CPD-13985 cpd08726 MNXM4771 Perillyl-CoA Perillyl-CoA C31H45N7O17P3S 912 ModelSEED -3 1 0 null 0 -730.27 3.82015 null null null O=C(NCCSC(=O)C1=CC[CH](CC1)C(=C)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O OXKCUIYSFSJEKA-GIOVMEBGSA-J 37002;25937;29662 InChI=1S/C31H48N7O17P3S/c1-17(2)18-5-7-19(8-6-18)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(3,4)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h7,15-16,18,20,23-25,29,40-41H,1,5-6,8-14H2,2-4H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/t18?,20-,23-,24-,25+,29-/m1/s1 C11929 cpd08727 MNXM162672 dTDP 1-ester with (6R)-5,6-dihydro-4-hydroxy-6-methyl-5-oxo-2H-pyran dTDP 1-ester with (6R)-5,6-dihydro-4-hydroxy-6-methyl-5-oxo-2H-pyran C16H19N2O14P2 525 ModelSEED -3 1 0 null 0 -621.2 2.94032 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@@H]1CC(=O)C(=O)[C@H](O1)C)[O-])[O-])n1cc(C)c(=O)[nH]c1=O QWDIAMULKXKCNE-NJIBTWPXSA-L 29715;88119;90167 InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h4-5,8-9,11-13,19-20H,3,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9+,11-,12-,13-/m1/s1 C11930 CPD-13380 cpd08728 MNXM5141 dTDP 1-ester with (6S)-5,6-dihydro-4-hydroxy-6-methyl-5-oxo-2H-pyran dTDP 1-ester with (6S)-5,6-dihydro-4-hydroxy-6-methyl-5-oxo-2H-pyran C16H19N2O14P2 525 ModelSEED -3 1 0 null 0 -621.2 2.94032 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@@H]1CC(=O)C(=O)[C@@H](O1)C)[O-])[O-])n1cc(C)c(=O)[nH]c1=O QWDIAMULKXKCNE-MAMCYAMTSA-L 29716 InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h4-5,8-9,11-13,19-20H,3,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9-,11+,12+,13+/m0/s1 C11931 cpd08729 MNXM5140 dTDP 1-ester with 2,6-dideoxy-L-erythro-hexopyranos-3-ulose dTDP 1-ester with 2,6-dideoxy-L-erythro-hexopyranos-3-ulose C16H22N2O14P2 528 ModelSEED -2 1 0 null 0 -640.49 2.77372 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@@H]1CC(=O)[C@H]([C@@H](O1)C)O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O CZNNQWMLAHSKRA-NVAFIHLTSA-L 29717 InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-14,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9-,11+,12+,13+,14-/m0/s1 C11932 cpd08730 MNXM3983 dTDP-D-mycaminose dTDP-D-mycaminose C18H30N3O14P2 574 ModelSEED -1 1 0 null 0 -637.19 3.15934 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)[NH+](C)C)O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O IJJNPDQFXCRKOA-WHRNYZGVSA-M 29728;63268 InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/p-1/t9-,10+,11-,12-,13+,14-,15-,17-/m1/s1 C11933 CPD-13782 cpd08731 MNXM6719 2-Hydroxy-4-isopropenylcyclohexane-1-carboxyl-CoA 2-Hydroxy-4-isopropenylcyclohexane-1-carboxyl-CoA C31H47N7O18P3S 930 ModelSEED -3 1 0 null 0 -780.7 3.8617 null null null O=C(NCCSC(=O)[CH]1CC[CH](C[CH]1O)C(=C)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O MHSFKYBKMYLOCI-IFBDJYIYSA-J 29473 InChI=1S/C31H50N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-20,23-25,29,39,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t17?,18?,19?,20-,23-,24-,25+,29-/m1/s1 C11934 cpd08732 MNXM6892 4-Isopropenyl-2-oxy-cyclohexanecarboxyl-CoA 4-Isopropenyl-2-oxy-cyclohexanecarboxyl-CoA C31H45N7O18P3S 928 ModelSEED -3 1 0 null 0 -774.14 3.78313 null null null O=C(NCCSC(=O)[CH]1CC[CH](CC1=O)C(=C)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O RTPWRCREAVUAOI-KSYPWXJLSA-J 29489 InChI=1S/C31H48N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-18,20,23-25,29,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t17?,18?,20-,23-,24-,25+,29-/m1/s1 C11935 cpd08733 MNXM10041 3-Isopropenylpimelyl-CoA 3-Isopropenylpimelyl-CoA C31H46N7O19P3S 945 ModelSEED -4 1 0 null 0 -834.8 3.64973 null null null O=C(NCCSC(=O)CCC[CH](C(=C)C)CC(=O)[O-])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O AAKIIQMDPGWYFD-IHEBCORQSA-I InChI=1S/C31H50N7O19P3S/c1-17(2)18(12-21(40)41)6-5-7-22(42)61-11-10-33-20(39)8-9-34-29(45)26(44)31(3,4)14-54-60(51,52)57-59(49,50)53-13-19-25(56-58(46,47)48)24(43)30(55-19)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,18-19,24-26,30,43-44H,1,5-14H2,2-4H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-5/t18?,19-,24-,25-,26+,30-/m1/s1 C11936 cpd08734 MNXM2570 (1S,4R)-1-Hydroxy-2-oxolimonene (1S,4R)-1-Hydroxy-2-oxolimonene C10H16O2 168 ModelSEED 0 1 0 null 0 -34.78 1.08323 null null null CC(=C)[C@@H]1CC[C@](C(=O)C1)(C)O JEQLRDRDFLXSHY-SCZZXKLOSA-N 38249;18517;29456 InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10+/m1/s1 C11937 CPD-10057 cpd08735 MNXM7549 Myrtenol Myrtenol C10H16O 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC1=CC[CH]2C[CH]1C2(C)C RXBQNMWIQKOSCS-UHFFFAOYSA-N HMDB35100 25460;29636 InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3 C11938 cpd08736 MNXM7548 Myrtenal Myrtenal C10H14O 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CC1=CC[CH]2C[CH]1C2(C)C KMRMUZKLFIEVAO-UHFFFAOYSA-N HMDB35250 25458;29634 InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3 C11939 cpd08737 MNXM12317 Myrtenic acid Myrtenic acid C10H13O2 165 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C1=CC[CH]2C[CH]1C2(C)C XPHVDOXZJRTIMV-UHFFFAOYSA-M 25459;29635 InChI=1S/C10H14O2/c1-10(2)6-3-4-7(9(11)12)8(10)5-6/h4,6,8H,3,5H2,1-2H3,(H,11,12)/p-1 C11940 cpd08738 MNXM6386 Pinocarveol Pinocarveol C10H16O 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C1[CH](O)C[CH]2C[CH]1C2(C)C LCYXQUJDODZYIJ-UHFFFAOYSA-N HMDB35743 26137;29666 InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3 C11941 cpd08739 MNXM13081 trans-2-Methyl-5-isopropylhexa-2,5-dienal trans-2-Methyl-5-isopropylhexa-2,5-dienal C10H16O 152 ModelSEED 0 1 0 null 0 14.87 0.999697 null null null O=C/C(=C/CC(=C)C(C)C)/C KDMDLRXLBMMBSU-WEVVVXLNSA-N 27049;29740 InChI=1S/C10H16O/c1-8(2)10(4)6-5-9(3)7-11/h5,7-8H,4,6H2,1-3H3/b9-5+ C11942 cpd08740 MNXM6454 trans-2-Methyl-5-isopropylhexa-2,5-dienoic acid trans-2-Methyl-5-isopropylhexa-2,5-dienoic acid C10H15O2 167 ModelSEED -1 1 0 null 0 -37.83 0.992381 null null null C=C(C(C)C)C/C=C(/C(=O)[O-])\C HZNKOKJSWBRPRJ-RMKNXTFCSA-M 27050;36153 InChI=1S/C10H16O2/c1-7(2)8(3)5-6-9(4)10(11)12/h6-7H,3,5H2,1-2,4H3,(H,11,12)/p-1/b9-6+ C11943 cpd08741 MNXM6214 cis-2-Methyl-5-isopropylhexa-2,5-dienoic acid cis-2-Methyl-5-isopropylhexa-2,5-dienoic acid C10H15O2 167 ModelSEED -1 1 0 null 0 -37.83 0.992381 null null null C=C(C(C)C)C/C=C(\C(=O)[O-])/C HZNKOKJSWBRPRJ-TWGQIWQCSA-M 23285 InChI=1S/C10H16O2/c1-7(2)8(3)5-6-9(4)10(11)12/h6-7H,3,5H2,1-2,4H3,(H,11,12)/p-1/b9-6- C11944 cpd08742 MNXM6455 trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA C31H47N7O17P3S 914 ModelSEED -3 1 0 null 0 -736.91 3.6996 null null null O=C(NCCSC(=O)/C(=C/CC(=C)C(C)C)/C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O MPYXOYHSKAAPLW-WIBDGYJISA-J HMDB06530 29742 InChI=1S/C31H50N7O17P3S/c1-17(2)18(3)7-8-19(4)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(5,6)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h8,15-17,20,23-25,29,40-41H,3,7,9-14H2,1-2,4-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b19-8+/t20-,23-,24-,25?,29-/m1/s1 C11945 cpd08743 MNXM6215 cis-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA cis-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA C31H47N7O17P3S 914 ModelSEED -3 1 0 null 0 -736.91 3.6996 null null null O=C(NCCSC(=O)/C(=C\CC(=C)C(C)C)/C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O MPYXOYHSKAAPLW-WYTKASLMSA-J HMDB06540 29714 InChI=1S/C31H50N7O17P3S/c1-17(2)18(3)7-8-19(4)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(5,6)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h8,15-17,20,23-25,29,40-41H,3,7,9-14H2,1-2,4-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b19-8-/t20-,23-,24-,25?,29-/m1/s1 C11946 cpd08744 MNXM5520 3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA 3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA C31H49N7O18P3S 932 ModelSEED -3 1 0 null 0 -795.2 3.66953 null null null O=C(NCCSC(=O)[CH]([CH](CC(=C)C(C)C)O)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O LQMGDAUBYDSVAK-XDQFSKGCSA-J HMDB04601 29478 InChI=1S/C31H52N7O18P3S/c1-16(2)17(3)11-19(39)18(4)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(5,6)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-16,18-20,23-25,29,39,41-42H,3,7-13H2,1-2,4-6H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t18?,19?,20-,23-,24-,25?,29-/m1/s1 C11947 cpd08745 MNXM6688 2,6-Dimethyl-5-methylene-3-oxo-heptanoyl-CoA 2,6-Dimethyl-5-methylene-3-oxo-heptanoyl-CoA C31H47N7O18P3S 930 ModelSEED -3 1 0 null 0 -787.18 3.66729 null null null O=C(NCCSC(=O)[CH](C(=O)CC(=C)C(C)C)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O ZDNHBFFDLIHLER-RUGIFTTKSA-J 29469 InChI=1S/C31H50N7O18P3S/c1-16(2)17(3)11-19(39)18(4)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(5,6)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-16,18,20,23-25,29,41-42H,3,7-13H2,1-2,4-6H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t18?,20-,23-,24-,25?,29-/m1/s1 C11948 cpd08746 MNXM6818 3-Isopropylbut-3-enoyl-CoA 3-Isopropylbut-3-enoyl-CoA C28H43N7O17P3S 874 ModelSEED -3 1 0 null 0 -760.21 3.6053 null null null O=C(NCCSC(=O)CC(=C)C(C)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O WVYOQRLDVNRMEW-AXEMQUGESA-J 29483 InChI=1S/C28H46N7O17P3S/c1-15(2)16(3)10-19(37)56-9-8-30-18(36)6-7-31-26(40)23(39)28(4,5)12-49-55(46,47)52-54(44,45)48-11-17-22(51-53(41,42)43)21(38)27(50-17)35-14-34-20-24(29)32-13-33-25(20)35/h13-15,17,21-23,27,38-39H,3,6-12H2,1-2,4-5H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,21-,22-,23?,27-/m1/s1 C11949 cpd08747 MNXM36570 3-Isopropylbut-3-enoic acid 3-Isopropylbut-3-enoic acid C7H11O2 127 ModelSEED -1 1 0 null 0 -61.13 0.586125 null null null CC(C(=C)CC(=O)[O-])C WAQITWDITIAIFA-UHFFFAOYSA-M 20092;29482 InChI=1S/C7H12O2/c1-5(2)6(3)4-7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/p-1 C11950 cpd08748 MNXM2880 (+)-cis-Isopulegone (+)-cis-Isopulegone C10H16O 152 ModelSEED 0 1 0 null 0 4.39 1.05881 null null null C[C@@H]1CC[C@@H](C(=O)C1)C(=C)C RMIANEGNSBUGDJ-RKDXNWHRSA-N 37047;18444;29455 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1 C11951 CPD-4941 cpd08749 MNXM2745 (+)-Isomenthone (+)-Isomenthone C10H18O 154 ModelSEED 0 1 0 null 0 -16.75 0.97535 null null null C[C@@H]1CC[C@@H](C(=O)C1)C(C)C NFLGAXVYCFJBMK-RKDXNWHRSA-N HMDB34972 36492;18459;29453;36496 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9-/m1/s1 C11952;C17125 CPD-4943 cpd08750 MNXM6946 6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''2b'' aglycone 6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''2b'' aglycone C33H48O8 572 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1/C(=C/C[C@@H]2C[C@H](OC(=O)[C@H]3[C@@](/C(=C/C=C/[C@@H]1C)/C)(O)CC(=O)C(=C3)C)C[C@@]1(O2)C[C@H](O)[C@@H]([C@H](O1)C(C)C)C)/C SAJJUKVDFSFJNK-LJMQVFQTSA-N InChI=1S/C33H48O8/c1-18(2)30-23(7)28(35)16-32(41-30)15-25-14-24(40-32)12-11-20(4)29(36)19(3)9-8-10-22(6)33(38)17-27(34)21(5)13-26(33)31(37)39-25/h8-11,13,18-19,23-26,28-30,35-36,38H,12,14-17H2,1-7H3/b9-8+,20-11+,22-10+/t19-,23-,24+,25-,26-,28-,29-,30+,32-,33+/m0/s1 C11953 cpd08751 MNXM6937 5-Oxoavermectin ''2b'' aglycone 5-Oxoavermectin ''2b'' aglycone C33H46O9 586 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1/C(=C/C[C@@H]2C[C@H](OC(=O)[C@H]3[C@@]4(/C(=C/C=C/[C@@H]1C)/CO[C@@H]4C(=O)C(=C3)C)O)C[C@@]1(O2)C[C@H](O)[C@@H]([C@H](O1)C(C)C)C)/C XPKKFLVMJSAYAI-MEQIXVRQSA-N InChI=1S/C33H46O9/c1-17(2)29-21(6)26(34)15-32(42-29)14-24-13-23(41-32)11-10-19(4)27(35)18(3)8-7-9-22-16-39-30-28(36)20(5)12-25(31(37)40-24)33(22,30)38/h7-10,12,17-18,21,23-27,29-30,34-35,38H,11,13-16H2,1-6H3/b8-7+,19-10+,22-9+/t18-,21-,23+,24-,25-,26-,27-,29+,30+,32-,33+/m0/s1 C11954 cpd08752 MNXM5629 Avermectin B2b aglycone Avermectin B2b aglycone C33H48O9 588 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1/C(=C/C[C@@H]2C[C@H](OC(=O)[C@H]3[C@@]4(/C(=C/C=C/[C@@H]1C)/CO[C@@H]4[C@H](O)C(=C3)C)O)C[C@@]1(O2)C[C@H](O)[C@@H]([C@H](O1)C(C)C)C)/C CZMBJLNTFCNLGQ-QJEXIZKGSA-N 29544 InChI=1S/C33H48O9/c1-17(2)29-21(6)26(34)15-32(42-29)14-24-13-23(41-32)11-10-19(4)27(35)18(3)8-7-9-22-16-39-30-28(36)20(5)12-25(31(37)40-24)33(22,30)38/h7-10,12,17-18,21,23-30,34-36,38H,11,13-16H2,1-6H3/b8-7+,19-10+,22-9+/t18-,21-,23+,24-,25-,26-,27-,28+,29+,30+,32-,33+/m0/s1 C11955 cpd08753 MNXM7092 Avermectin A2b aglycone Avermectin A2b aglycone C34H50O9 602 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1C(=C[C@@H]2[C@]3([C@@H]1OC/C/3=C\C=C\[C@H](C)[C@H](O)/C(=C/C[C@@H]1C[C@H](OC2=O)C[C@@]2(O1)C[C@H](O)[C@@H]([C@H](O2)C(C)C)C)/C)O)C COVVXXPWZYVADP-JVRRXQMPSA-N 29532 InChI=1S/C34H50O9/c1-18(2)29-22(6)27(35)16-33(43-29)15-25-14-24(42-33)12-11-20(4)28(36)19(3)9-8-10-23-17-40-31-30(39-7)21(5)13-26(32(37)41-25)34(23,31)38/h8-11,13,18-19,22,24-31,35-36,38H,12,14-17H2,1-7H3/b9-8+,20-11+,23-10+/t19-,22-,24+,25-,26-,27-,28-,29+,30+,31+,33-,34+/m0/s1 C11956 cpd08754 MNXM7097 Avermectin B2b monosaccharide Avermectin B2b monosaccharide C40H60O12 732 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@H]1C[C@H](O[C@@H]2/C(=C/C[C@@H]3C[C@H](OC(=O)[C@H]4[C@@]5(/C(=C/C=C/[C@@H]2C)/CO[C@@H]5[C@H](O)C(=C4)C)O)C[C@@]2(O3)C[C@H](O)[C@@H]([C@H](O2)C(C)C)C)/C)O[C@H]([C@@H]1O)C YIPLIYLHPUXRMG-XUSSLDSFSA-N 29545 InChI=1S/C40H60O12/c1-20(2)35-24(6)30(41)18-39(52-35)17-28-15-27(51-39)13-12-22(4)36(50-32-16-31(46-8)34(43)25(7)48-32)21(3)10-9-11-26-19-47-37-33(42)23(5)14-29(38(44)49-28)40(26,37)45/h9-12,14,20-21,24-25,27-37,41-43,45H,13,15-19H2,1-8H3/b10-9+,22-12+,26-11+/t21-,24-,25-,27+,28-,29-,30-,31-,32-,33+,34-,35+,36-,37+,39-,40+/m0/s1 C11957 cpd08755 MNXM7093 Avermectin A2b monosaccharide Avermectin A2b monosaccharide C41H62O12 746 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@H]1C[C@@H](O[C@H]([C@@H]1O)C)O[C@H]1[C@@H](C)/C=C/C=C/2\CO[C@H]3[C@]2(O)[C@@H](C=C([C@H]3OC)C)C(=O)O[C@H]2C[C@@H](C/C=C/1\C)O[C@]1(C2)C[C@H](O)[C@@H]([C@H](O1)C(C)C)C GXBZQGMJJGJFFX-XDVLZLKUSA-N 29533 InChI=1S/C41H62O12/c1-21(2)35-25(6)31(42)19-40(53-35)18-29-16-28(52-40)14-13-23(4)36(51-33-17-32(46-8)34(43)26(7)49-33)22(3)11-10-12-27-20-48-38-37(47-9)24(5)15-30(39(44)50-29)41(27,38)45/h10-13,15,21-22,25-26,28-38,42-43,45H,14,16-20H2,1-9H3/b11-10+,23-13+,27-12+/t22-,25-,26-,28+,29-,30-,31-,32-,33-,34-,35+,36-,37+,38+,40-,41+/m0/s1 C11958 cpd08756 MNXM10762 Avermectin B2b Avermectin B2b C47H72O15 876 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C[C@H](O)[C@@H]([C@H](O2)C(C)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C ZPAKHHSWIYDSBJ-YAGODIQJSA-N 29543 InChI=1S/C47H72O15/c1-23(2)41-27(6)34(48)21-46(62-41)20-32-17-31(61-46)15-14-25(4)42(24(3)12-11-13-30-22-55-44-39(49)26(5)16-33(45(51)58-32)47(30,44)52)59-38-19-36(54-10)43(29(8)57-38)60-37-18-35(53-9)40(50)28(7)56-37/h11-14,16,23-24,27-29,31-44,48-50,52H,15,17-22H2,1-10H3/b12-11+,25-14+,30-13+/t24-,27-,28-,29-,31+,32-,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46-,47+/m0/s1 C11959 cpd08757 MNXM10758 Avermectin A2b Avermectin A2b C48H74O15 890 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@H]1C[C@@H](O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C)O[C@H]1[C@@H](C)/C=C/C=C/2\CO[C@H]3[C@]2(O)[C@@H](C=C([C@H]3OC)C)C(=O)O[C@H]2C[C@@H](C/C=C/1\C)O[C@]1(C2)C[C@H](O)[C@@H]([C@H](O1)C(C)C)C QUTFLJHOCPQPEW-WUSILSRKSA-N 29531 InChI=1S/C48H74O15/c1-24(2)41-28(6)35(49)22-47(63-41)21-33-18-32(62-47)16-15-26(4)42(60-39-20-37(54-10)44(30(8)58-39)61-38-19-36(53-9)40(50)29(7)57-38)25(3)13-12-14-31-23-56-45-43(55-11)27(5)17-34(46(51)59-33)48(31,45)52/h12-15,17,24-25,28-30,32-45,49-50,52H,16,18-23H2,1-11H3/b13-12+,26-15+,31-14+/t25-,28-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-,45+,47-,48+/m0/s1 C11960 cpd08758 MNXM6944 6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1b'' aglycone 6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1b'' aglycone C33H46O7 554 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1/C(=C/C[C@@H]2C[C@H](OC(=O)[C@H]3[C@@](/C(=C/C=C/[C@@H]1C)/C)(O)CC(=O)C(=C3)C)C[C@@]1(O2)C=C[C@@H]([C@H](O1)C(C)C)C)/C LJZCBZHTBRRKCW-HJKYXOAMSA-N InChI=1S/C33H46O7/c1-19(2)30-22(5)13-14-32(40-30)17-26-16-25(39-32)12-11-21(4)29(35)20(3)9-8-10-24(7)33(37)18-28(34)23(6)15-27(33)31(36)38-26/h8-11,13-15,19-20,22,25-27,29-30,35,37H,12,16-18H2,1-7H3/b9-8+,21-11+,24-10+/t20-,22-,25+,26-,27-,29-,30+,32+,33+/m0/s1 C11961 cpd08759 MNXM6935 5-Oxoavermectin ''1b'' aglycone 5-Oxoavermectin ''1b'' aglycone C33H44O8 568 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1/C(=C/C[C@@H]2C[C@H](OC(=O)[C@H]3[C@@]4(/C(=C/C=C/[C@@H]1C)/CO[C@@H]4C(=O)C(=C3)C)O)C[C@@]1(O2)C=C[C@@H]([C@H](O1)C(C)C)C)/C BEEFSSUBEICEFL-AWCHRDHNSA-N InChI=1S/C33H44O8/c1-18(2)29-21(5)12-13-32(41-29)16-25-15-24(40-32)11-10-20(4)27(34)19(3)8-7-9-23-17-38-30-28(35)22(6)14-26(31(36)39-25)33(23,30)37/h7-10,12-14,18-19,21,24-27,29-30,34,37H,11,15-17H2,1-6H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27-,29+,30+,32+,33+/m0/s1 C11962 cpd08760 MNXM5627 Avermectin B1b aglycone Avermectin B1b aglycone C33H46O8 570 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1/C(=C/C[C@@H]2C[C@H](OC(=O)[C@H]3[C@@]4(/C(=C/C=C/[C@@H]1C)/CO[C@@H]4[C@H](O)C(=C3)C)O)C[C@@]1(O2)C=C[C@@H]([C@H](O1)C(C)C)C)/C IVLVHFFFOVKPKM-XMGCMGKSSA-N 29538 InChI=1S/C33H46O8/c1-18(2)29-21(5)12-13-32(41-29)16-25-15-24(40-32)11-10-20(4)27(34)19(3)8-7-9-23-17-38-30-28(35)22(6)14-26(31(36)39-25)33(23,30)37/h7-10,12-14,18-19,21,24-30,34-35,37H,11,15-17H2,1-6H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27-,28+,29+,30+,32+,33+/m0/s1 C11963 cpd08761 MNXM7088 Avermectin A1b aglycone Avermectin A1b aglycone C34H48O8 584 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1C(=C[C@@H]2[C@]3([C@@H]1OC/C/3=C\C=C\[C@H](C)[C@H](O)/C(=C/C[C@@H]1C[C@H](OC2=O)C[C@@]2(O1)C=C[C@@H]([C@H](O2)C(C)C)C)/C)O)C CMVQGLOOVJQBJX-JZSZVTLOSA-N 29526 InChI=1S/C34H48O8/c1-19(2)29-22(5)13-14-33(42-29)17-26-16-25(41-33)12-11-21(4)28(35)20(3)9-8-10-24-18-39-31-30(38-7)23(6)15-27(32(36)40-26)34(24,31)37/h8-11,13-15,19-20,22,25-31,35,37H,12,16-18H2,1-7H3/b9-8+,21-11+,24-10+/t20-,22-,25+,26-,27-,28-,29+,30+,31+,33+,34+/m0/s1 C11964 cpd08762 MNXM7095 Avermectin B1b monosaccharide Avermectin B1b monosaccharide C40H58O11 714 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@H]1C[C@@H](O[C@H]([C@@H]1O)C)O[C@H]1[C@@H](C)/C=C/C=C/2\CO[C@H]3[C@]2(O)[C@@H](C=C([C@H]3O)C)C(=O)O[C@H]2C[C@@H](C/C=C/1\C)O[C@]1(C2)C=C[C@@H]([C@H](O1)C(C)C)C NJTGMYOUKBELLQ-SVNGNTECSA-N 29539 InChI=1S/C40H58O11/c1-21(2)35-24(5)14-15-39(51-35)19-29-17-28(50-39)13-12-23(4)36(49-32-18-31(45-8)34(42)26(7)47-32)22(3)10-9-11-27-20-46-37-33(41)25(6)16-30(38(43)48-29)40(27,37)44/h9-12,14-16,21-22,24,26,28-37,41-42,44H,13,17-20H2,1-8H3/b10-9+,23-12+,27-11+/t22-,24-,26-,28+,29-,30-,31-,32-,33+,34-,35+,36-,37+,39+,40+/m0/s1 C11965 cpd08763 MNXM7089 Avermectin A1b monosaccharide Avermectin A1b monosaccharide C41H60O11 728 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@H]1C[C@@H](O[C@H]([C@@H]1O)C)O[C@H]1[C@@H](C)/C=C/C=C/2\CO[C@H]3[C@]2(O)[C@@H](C=C([C@H]3OC)C)C(=O)O[C@H]2C[C@@H](C/C=C/1\C)O[C@]1(C2)C=C[C@@H]([C@H](O1)C(C)C)C MNFOHFDPWDCPHJ-UIQVAGRUSA-N 29527 InChI=1S/C41H60O11/c1-22(2)35-25(5)15-16-40(52-35)20-30-18-29(51-40)14-13-24(4)36(50-33-19-32(45-8)34(42)27(7)48-33)23(3)11-10-12-28-21-47-38-37(46-9)26(6)17-31(39(43)49-30)41(28,38)44/h10-13,15-17,22-23,25,27,29-38,42,44H,14,18-21H2,1-9H3/b11-10+,24-13+,28-12+/t23-,25-,27-,29+,30-,31-,32-,33-,34-,35+,36-,37+,38+,40+,41+/m0/s1 C11966 cpd08764 MNXM10760 Avermectin B1b Avermectin B1b C47H70O14 858 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@H]1C[C@@H](O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C)O[C@H]1[C@@H](C)/C=C/C=C/2\CO[C@H]3[C@]2(O)[C@@H](C=C([C@H]3O)C)C(=O)O[C@H]2C[C@@H](C/C=C/1\C)O[C@]1(C2)C=C[C@@H]([C@H](O1)C(C)C)C ZFUKERYTFURFGA-PVVXTEPVSA-N 29537 InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1 C11967 CPD-12964 cpd08765 MNXM10756 Avermectin A1b Avermectin A1b C48H72O14 872 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@H]1C[C@@H](O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C)O[C@H]1[C@@H](C)/C=C/C=C/2\CO[C@H]3[C@]2(O)[C@@H](C=C([C@H]3OC)C)C(=O)O[C@H]2C[C@@H](C/C=C/1\C)O[C@]1(C2)C=C[C@@H]([C@H](O1)C(C)C)C MNRHCELBXZARFX-OVBDMLLUSA-N 29525 InChI=1S/C48H72O14/c1-25(2)41-28(5)17-18-47(62-41)23-34-20-33(61-47)16-15-27(4)42(59-39-22-37(53-10)44(31(8)57-39)60-38-21-36(52-9)40(49)30(7)56-38)26(3)13-12-14-32-24-55-45-43(54-11)29(6)19-35(46(50)58-34)48(32,45)51/h12-15,17-19,25-26,28,30-31,33-45,49,51H,16,20-24H2,1-11H3/b13-12+,27-15+,32-14+/t26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-,45+,47+,48+/m0/s1 C11968 cpd08766 MNXM6945 6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''2a'' aglycone 6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''2a'' aglycone C34H50O8 586 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH]([C@H]1O[C@@]2(C[C@@H]3C[C@H](O2)C/C=C(\C)/[C@@H](O)[C@@H](C)/C=C/C=C(/[C@]2([C@H](C(=O)O3)C=C(C)C(=O)C2)O)\C)C[C@@H]([C@@H]1C)O)C QCSFFKFCYQTXGW-ZGLBEODDSA-N InChI=1S/C34H50O8/c1-8-19(2)31-24(7)29(36)17-33(42-31)16-26-15-25(41-33)13-12-21(4)30(37)20(3)10-9-11-23(6)34(39)18-28(35)22(5)14-27(34)32(38)40-26/h9-12,14,19-20,24-27,29-31,36-37,39H,8,13,15-18H2,1-7H3/b10-9+,21-12+,23-11+/t19?,20-,24-,25+,26-,27-,29-,30-,31+,33-,34+/m0/s1 C11969 cpd08767 MNXM6936 5-Oxoavermectin ''2a'' aglycone 5-Oxoavermectin ''2a'' aglycone C34H48O9 600 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH]([C@H]1O[C@@]2(C[C@@H]3C[C@H](O2)C/C=C(\C)/[C@@H](O)[C@@H](C)/C=C/C=C\2/[C@]4([C@H](C(=O)O3)C=C(C)C(=O)[C@H]4OC2)O)C[C@@H]([C@@H]1C)O)C AWFYDDCOWUMYCB-ILCSDPHRSA-N InChI=1S/C34H48O9/c1-7-18(2)30-22(6)27(35)16-33(43-30)15-25-14-24(42-33)12-11-20(4)28(36)19(3)9-8-10-23-17-40-31-29(37)21(5)13-26(32(38)41-25)34(23,31)39/h8-11,13,18-19,22,24-28,30-31,35-36,39H,7,12,14-17H2,1-6H3/b9-8+,20-11+,23-10+/t18?,19-,22-,24+,25-,26-,27-,28-,30+,31+,33-,34+/m0/s1 C11970 cpd08768 MNXM5628 Avermectin B2a aglycone Avermectin B2a aglycone C34H50O9 602 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH]([C@H]1O[C@@]2(C[C@@H]3C[C@H](O2)C/C=C(\C)/[C@@H](O)[C@@H](C)/C=C/C=C\2/[C@]4([C@H](C(=O)O3)C=C(C)[C@H]([C@H]4OC2)O)O)C[C@@H]([C@@H]1C)O)C OHOQCCGOWLRCOH-BWHVHRGVSA-N 29541 InChI=1S/C34H50O9/c1-7-18(2)30-22(6)27(35)16-33(43-30)15-25-14-24(42-33)12-11-20(4)28(36)19(3)9-8-10-23-17-40-31-29(37)21(5)13-26(32(38)41-25)34(23,31)39/h8-11,13,18-19,22,24-31,35-37,39H,7,12,14-17H2,1-6H3/b9-8+,20-11+,23-10+/t18?,19-,22-,24+,25-,26-,27-,28-,29+,30+,31+,33-,34+/m0/s1 C11971 cpd08769 MNXM7090 Avermectin A2a aglycone Avermectin A2a aglycone C35H52O9 616 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH]([C@H]1O[C@@]2(C[C@@H]3C[C@H](O2)C/C=C(\C)/[C@@H](O)[C@@H](C)/C=C/C=C\2/[C@]4([C@H](C(=O)O3)C=C(C)[C@H]([C@H]4OC2)OC)O)C[C@@H]([C@@H]1C)O)C LYBOOCMZYUURMK-IYDKXMBSSA-N 29529 InChI=1S/C35H52O9/c1-8-19(2)30-23(6)28(36)17-34(44-30)16-26-15-25(43-34)13-12-21(4)29(37)20(3)10-9-11-24-18-41-32-31(40-7)22(5)14-27(33(38)42-26)35(24,32)39/h9-12,14,19-20,23,25-32,36-37,39H,8,13,15-18H2,1-7H3/b10-9+,21-12+,24-11+/t19?,20-,23-,25+,26-,27-,28-,29-,30+,31+,32+,34-,35+/m0/s1 C11972 cpd08770 MNXM7096 Avermectin B2a monosaccharide Avermectin B2a monosaccharide C41H62O12 746 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH]([C@H]1O[C@]2(O[C@@H]3C/C=C(\C)/[C@@H](O[C@H]4C[C@H](OC)[C@H]([C@@H](O4)C)O)[C@@H](C)/C=C/C=C\4/[C@]5([C@H](C(=O)O[C@H](C2)C3)C=C(C)[C@H]([C@H]5OC4)O)O)C[C@@H]([C@@H]1C)O)C AIAMVBSMPZPBPX-QPBPBONSSA-N 29542 InChI=1S/C41H62O12/c1-9-21(2)37-25(6)31(42)19-40(53-37)18-29-16-28(52-40)14-13-23(4)36(51-33-17-32(47-8)35(44)26(7)49-33)22(3)11-10-12-27-20-48-38-34(43)24(5)15-30(39(45)50-29)41(27,38)46/h10-13,15,21-22,25-26,28-38,42-44,46H,9,14,16-20H2,1-8H3/b11-10+,23-13+,27-12+/t21?,22-,25-,26-,28+,29-,30-,31-,32-,33-,34+,35-,36-,37+,38+,40-,41+/m0/s1 C11973 cpd08771 MNXM7091 Avermectin A2a monosaccharide Avermectin A2a monosaccharide C42H64O12 760 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH]([C@H]1O[C@]2(O[C@@H]3C/C=C(\C)/[C@@H](O[C@H]4C[C@H](OC)[C@H]([C@@H](O4)C)O)[C@@H](C)/C=C/C=C\4/[C@]5([C@H](C(=O)O[C@H](C2)C3)C=C(C)[C@H]([C@H]5OC4)OC)O)C[C@@H]([C@@H]1C)O)C WYNHYWYYKJUGGV-KDLGWSGBSA-N 29530 InChI=1S/C42H64O12/c1-10-22(2)37-26(6)32(43)20-41(54-37)19-30-17-29(53-41)15-14-24(4)36(52-34-18-33(47-8)35(44)27(7)50-34)23(3)12-11-13-28-21-49-39-38(48-9)25(5)16-31(40(45)51-30)42(28,39)46/h11-14,16,22-23,26-27,29-39,43-44,46H,10,15,17-21H2,1-9H3/b12-11+,24-14+,28-13+/t22?,23-,26-,27-,29+,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,41-,42+/m0/s1 C11974 cpd08772 MNXM10761 Avermectin B2a Avermectin B2a C48H74O15 890 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C[C@H](O)[C@@H]([C@H](O2)[CH](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C CWGATOJEFAKFBK-QJDTYEMPSA-N 29540 InChI=1S/C48H74O15/c1-11-24(2)43-28(6)35(49)22-47(63-43)21-33-18-32(62-47)16-15-26(4)42(25(3)13-12-14-31-23-56-45-40(50)27(5)17-34(46(52)59-33)48(31,45)53)60-39-20-37(55-10)44(30(8)58-39)61-38-19-36(54-9)41(51)29(7)57-38/h12-15,17,24-25,28-30,32-45,49-51,53H,11,16,18-23H2,1-10H3/b13-12+,26-15+,31-14+/t24?,25-,28-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47-,48+/m0/s1 C11975 cpd08773 MNXM10757 Avermectin A2a Avermectin A2a C49H76O15 904 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4OC)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C[C@H](O)[C@@H]([C@H](O2)[CH](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C JVGWUGTWQIAGHJ-DFAYUBCLSA-N 29528 InChI=1S/C49H76O15/c1-12-25(2)43-29(6)36(50)23-48(64-43)22-34-19-33(63-48)17-16-27(4)42(61-40-21-38(55-10)45(31(8)59-40)62-39-20-37(54-9)41(51)30(7)58-39)26(3)14-13-15-32-24-57-46-44(56-11)28(5)18-35(47(52)60-34)49(32,46)53/h13-16,18,25-26,29-31,33-46,50-51,53H,12,17,19-24H2,1-11H3/b14-13+,27-16+,32-15+/t25?,26-,29-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46+,48-,49+/m0/s1 C11976 cpd08774 MNXM6943 6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1a'' aglycone 6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1a'' aglycone C34H48O7 568 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH]([C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@H](O2)C/C=C(\C)/[C@@H](O)[C@@H](C)/C=C/C=C(/[C@]2([C@H](C(=O)O1)C=C(C)C(=O)C2)O)\C)C WMIUFIWIPJRLMD-AUPSCVIISA-N InChI=1S/C34H48O7/c1-8-20(2)31-23(5)14-15-33(41-31)18-27-17-26(40-33)13-12-22(4)30(36)21(3)10-9-11-25(7)34(38)19-29(35)24(6)16-28(34)32(37)39-27/h9-12,14-16,20-21,23,26-28,30-31,36,38H,8,13,17-19H2,1-7H3/b10-9+,22-12+,25-11+/t20?,21-,23-,26+,27-,28-,30-,31+,33+,34+/m0/s1 C11977 cpd08775 MNXM6934 5-Oxoavermectin ''1a'' aglycone 5-Oxoavermectin ''1a'' aglycone C34H46O8 582 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH]([C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@H](O2)C/C=C(\C)/[C@@H](O)[C@@H](C)/C=C/C=C\2/[C@]3([C@H](C(=O)O1)C=C(C)C(=O)[C@H]3OC2)O)C ZSPNNRIPLTXTIF-ZJHNFQRCSA-N InChI=1S/C34H46O8/c1-7-19(2)30-22(5)13-14-33(42-30)17-26-16-25(41-33)12-11-21(4)28(35)20(3)9-8-10-24-18-39-31-29(36)23(6)15-27(32(37)40-26)34(24,31)38/h8-11,13-15,19-20,22,25-28,30-31,35,38H,7,12,16-18H2,1-6H3/b9-8+,21-11+,24-10+/t19?,20-,22-,25+,26-,27-,28-,30+,31+,33+,34+/m0/s1 C11978 cpd08776 MNXM5626 Avermectin B1a aglycone Avermectin B1a aglycone C34H48O8 584 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH]([C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@H](O2)C/C=C(\C)/[C@@H](O)[C@@H](C)/C=C/C=C\2/[C@]3([C@H](C(=O)O1)C=C(C)[C@H]([C@H]3OC2)O)O)C XLEUIYGDSWMLCR-NIDSZCIBSA-N 29535 InChI=1S/C34H48O8/c1-7-19(2)30-22(5)13-14-33(42-30)17-26-16-25(41-33)12-11-21(4)28(35)20(3)9-8-10-24-18-39-31-29(36)23(6)15-27(32(37)40-26)34(24,31)38/h8-11,13-15,19-20,22,25-31,35-36,38H,7,12,16-18H2,1-6H3/b9-8+,21-11+,24-10+/t19?,20-,22-,25+,26-,27-,28-,29+,30+,31+,33+,34+/m0/s1 C11979 cpd08777 MNXM7086 Avermectin A1a aglycone Avermectin A1a aglycone C35H50O8 598 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH]([C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@H](O2)C/C=C(\C)/[C@@H](O)[C@@H](C)/C=C/C=C\2/[C@]3([C@H](C(=O)O1)C=C(C)[C@H]([C@H]3OC2)OC)O)C FZZBQPABSWVSND-UBDJLKLUSA-N 29523 InChI=1S/C35H50O8/c1-8-20(2)30-23(5)14-15-34(43-30)18-27-17-26(42-34)13-12-22(4)29(36)21(3)10-9-11-25-19-40-32-31(39-7)24(6)16-28(33(37)41-27)35(25,32)38/h9-12,14-16,20-21,23,26-32,36,38H,8,13,17-19H2,1-7H3/b10-9+,22-12+,25-11+/t20?,21-,23-,26+,27-,28-,29-,30+,31+,32+,34+,35+/m0/s1 C11980 cpd08778 MNXM7094 Avermectin B1a monosaccharide Avermectin B1a monosaccharide C41H60O11 728 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH]([C@H]1O[C@@]2(C=C[C@@H]1C)O[C@@H]1C/C=C(\C)/[C@@H](O[C@H]3C[C@H](OC)[C@H]([C@@H](O3)C)O)[C@@H](C)/C=C/C=C\3/[C@]4([C@H](C(=O)O[C@H](C2)C1)C=C(C)[C@H]([C@H]4OC3)O)O)C ZBVWYDMYMRLKIV-QRPTXGNISA-N 29536 InChI=1S/C41H60O11/c1-9-22(2)37-25(5)15-16-40(52-37)20-30-18-29(51-40)14-13-24(4)36(50-33-19-32(46-8)35(43)27(7)48-33)23(3)11-10-12-28-21-47-38-34(42)26(6)17-31(39(44)49-30)41(28,38)45/h10-13,15-17,22-23,25,27,29-38,42-43,45H,9,14,18-21H2,1-8H3/b11-10+,24-13+,28-12+/t22?,23-,25-,27-,29+,30-,31-,32-,33-,34+,35-,36-,37+,38+,40+,41+/m0/s1 C11981 cpd08779 MNXM7087 Avermectin A1a monosaccharide Avermectin A1a monosaccharide C42H62O11 742 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH]([C@H]1O[C@@]2(C=C[C@@H]1C)O[C@@H]1C/C=C(\C)/[C@@H](O[C@H]3C[C@H](OC)[C@H]([C@@H](O3)C)O)[C@@H](C)/C=C/C=C\3/[C@]4([C@H](C(=O)O[C@H](C2)C1)C=C(C)[C@H]([C@H]4OC3)OC)O)C UFXJUDTUTIFNOY-DXLDPMLMSA-N 29524 InChI=1S/C42H62O11/c1-10-23(2)37-26(5)16-17-41(53-37)21-31-19-30(52-41)15-14-25(4)36(51-34-20-33(46-8)35(43)28(7)49-34)24(3)12-11-13-29-22-48-39-38(47-9)27(6)18-32(40(44)50-31)42(29,39)45/h11-14,16-18,23-24,26,28,30-39,43,45H,10,15,19-22H2,1-9H3/b12-11+,25-14+,29-13+/t23?,24-,26-,28-,30+,31-,32-,33-,34-,35-,36-,37+,38+,39+,41+,42+/m0/s1 C11982 cpd08780 MNXM43059 Avermectin B1a Avermectin B1a C48H72O14 872 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[CH](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C RRZXIRBKKLTSOM-XPNPUAGNSA-N 29534 InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1 C11983 CPD-12963 cpd08781 MNXM10755 Avermectin A1a Avermectin A1a C49H74O14 886 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4OC)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[CH](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C AFSHKCWTGFDXJR-BWFQMGBFSA-N 29522 InChI=1S/C49H74O14/c1-12-26(2)43-29(5)18-19-48(63-43)24-35-21-34(62-48)17-16-28(4)42(60-40-23-38(54-10)45(32(8)58-40)61-39-22-37(53-9)41(50)31(7)57-39)27(3)14-13-15-33-25-56-46-44(55-11)30(6)20-36(47(51)59-35)49(33,46)52/h13-16,18-20,26-27,29,31-32,34-46,50,52H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26?,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46+,48+,49+/m0/s1 C11984 cpd08782 MNXM61302 Megalomicin A Megalomicin A C44H82N2O15 878 ModelSEED 2 1 0 null 0 10000000 10000000 null null null CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)O)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)O[C@@H]1O[C@@H](C)[C@@H]([C@@H](C1)[NH+](C)C)O LRWRQTMTYVZKQW-WWDNQWNISA-P 29624 InChI=1S/C44H80N2O15/c1-16-30-44(11,54)37(50)23(4)33(47)21(2)19-43(10,61-31-18-29(46(14)15)34(48)26(7)56-31)39(60-41-35(49)28(45(12)13)17-22(3)55-41)24(5)36(25(6)40(52)58-30)59-32-20-42(9,53)38(51)27(8)57-32/h21-32,34-39,41,48-51,53-54H,16-20H2,1-15H3/p+2/t21-,22-,23+,24+,25-,26+,27+,28+,29-,30-,31+,32+,34+,35-,36+,37-,38+,39-,41+,42-,43-,44-/m1/s1 C11985 CPD-12966 cpd08783 MNXM12225 Megalomicin B Megalomicin B C46H84N2O16 920 ModelSEED 2 1 0 null 0 10000000 10000000 null null null CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)O)OC(=O)C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)O[C@@H]1O[C@@H](C)[C@@H]([C@@H](C1)[NH+](C)C)O WJOASKOPJZDBAH-WKBCHECCSA-P 29625 InChI=1S/C46H82N2O16/c1-17-32-46(12,56)39(53)24(4)35(50)22(2)20-45(11,64-33-19-31(48(15)16)36(51)27(7)58-33)40(63-43-37(52)30(47(13)14)18-23(3)57-43)25(5)38(26(6)42(54)61-32)62-34-21-44(10,55)41(28(8)59-34)60-29(9)49/h22-28,30-34,36-41,43,51-53,55-56H,17-21H2,1-16H3/p+2/t22-,23-,24+,25+,26-,27+,28+,30+,31-,32-,33+,34+,36+,37-,38+,39-,40-,41+,43+,44-,45-,46-/m1/s1 C11986 CPD-14689 cpd08784 MNXM12226 Megalomicin C1 Megalomicin C1 C48H86N2O17 962 ModelSEED 2 1 0 null 0 10000000 10000000 null null null CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC(=O)C)OC(=O)C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)O[C@@H]1O[C@@H](C)[C@@H]([C@@H](C1)[NH+](C)C)O NGOSGEYHKQYUTN-XIBKBKGSSA-P 29626 InChI=1S/C48H84N2O17/c1-18-34-48(13,58)41(56)25(4)37(53)23(2)21-46(11,67-35-20-33(50(16)17)38(54)28(7)60-35)42(65-45-39(55)32(49(14)15)19-24(3)59-45)26(5)40(27(6)44(57)63-34)64-36-22-47(12,66-31(10)52)43(29(8)61-36)62-30(9)51/h23-29,32-36,38-43,45,54-56,58H,18-22H2,1-17H3/p+2/t23-,24-,25+,26+,27-,28+,29+,32+,33-,34-,35+,36+,38+,39-,40+,41-,42-,43+,45+,46-,47-,48-/m1/s1 C11987 CPD-14691 cpd08785 MNXM12227 Megalomicin C2 Megalomicin C2 C49H88N2O17 976 ModelSEED 2 1 0 null 0 10000000 10000000 null null null CCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)OC(=O)C)O[C@@H]1[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]1C)O[C@@H]1O[C@H](C)C[C@@H]([C@H]1O)[NH+](C)C)(C)O[C@@H]1O[C@@H](C)[C@@H]([C@@H](C1)[NH+](C)C)O)C)C UAXBWJGWBJFVPK-ADJRBOKUSA-P 29627 InChI=1S/C49H86N2O17/c1-18-34-49(13,59)42(57)26(5)38(54)24(3)22-47(11,68-36-21-33(51(16)17)39(55)29(8)61-36)43(66-46-40(56)32(50(14)15)20-25(4)60-46)27(6)41(28(7)45(58)63-34)65-37-23-48(12,67-31(10)52)44(30(9)62-37)64-35(53)19-2/h24-30,32-34,36-37,39-44,46,55-57,59H,18-23H2,1-17H3/p+2/t24-,25-,26+,27+,28-,29+,30+,32+,33-,34-,36+,37+,39+,40-,41+,42-,43-,44+,46+,47-,48-,49-/m1/s1 C11988 CPD-14690 cpd08786 MNXM5584 8,8a-Deoxyoleandolide 8,8a-Deoxyoleandolide C20H36O6 372 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H]1C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1O)C)O)C)C OLPAVFVRSHWADO-KYEFFAPUSA-N 29504 InChI=1S/C20H36O6/c1-9-8-10(2)17(22)13(5)19(24)14(6)20(25)26-15(7)11(3)18(23)12(4)16(9)21/h9-15,17-19,22-24H,8H2,1-7H3/t9-,10+,11+,12+,13-,14-,15-,17+,18+,19+/m1/s1 C11989 CPD-13946 cpd08787 MNXM5862 Oleandolide Oleandolide C20H34O7 386 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H]1C[C@]2(OC2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1O)C)O)C)C PFDLUBNRHMFBGI-HRVFELILSA-N 29658 InChI=1S/C20H34O7/c1-9-7-20(8-26-20)18(24)12(4)16(22)10(2)14(6)27-19(25)13(5)17(23)11(3)15(9)21/h9-17,21-23H,7-8H2,1-6H3/t9-,10-,11+,12+,13+,14+,15-,16-,17-,20+/m0/s1 C11990 CPD-13827 cpd08788 MNXM3637 L-Olivosyl-oleandolide L-Olivosyl-oleandolide C26H44O10 516 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1[C@@H](C)C[C@]2(OC2)C(=O)[C@H](C)[C@@H](O)[C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]1C)O[C@H]1C[C@H](O)[C@H]([C@@H](O1)C)O)C)C)C SBBLTTCUMKGRJI-GYHYDPCPSA-N 29614 InChI=1S/C26H44O10/c1-11-9-26(10-33-26)24(31)14(4)21(29)12(2)16(6)35-25(32)15(5)23(13(3)20(11)28)36-19-8-18(27)22(30)17(7)34-19/h11-23,27-30H,8-10H2,1-7H3/t11-,12-,13+,14+,15+,16+,17-,18-,19-,20-,21-,22-,23-,26+/m0/s1 C11991 CPD-13826 cpd08789 MNXM3636 L-Oleandrosyl-oleandolide L-Oleandrosyl-oleandolide C27H46O10 530 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@H]1C[C@@H](O[C@H]([C@@H]1O)C)O[C@H]1[C@H](C)[C@@H](O)[C@@H](C)C[C@]2(OC2)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]1C)C)C)O)C WBLQSDZLJBWRPL-WQMXQYMNSA-N 29613 InChI=1S/C27H46O10/c1-12-10-27(11-34-27)25(31)15(4)22(29)13(2)17(6)36-26(32)16(5)24(14(3)21(12)28)37-20-9-19(33-8)23(30)18(7)35-20/h12-24,28-30H,9-11H2,1-8H3/t12-,13-,14+,15+,16+,17+,18-,19-,20-,21-,22-,23-,24-,27+/m0/s1 C11992 CPD-13825 cpd08790 MNXM3783 10-Deoxymethynolide 10-Deoxymethynolide C17H28O4 296 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@H](C(=O)C=C[C@H]1C)C NZUJVBSYQXETNF-PQWITYJESA-N 29461 InChI=1S/C17H28O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15-16,19H,6,9H2,1-5H3/b8-7+/t10-,11-,12+,13-,15-,16+/m1/s1 C11993 CPD-13831 cpd08791 MNXM2589 YC-17 YC-17 C25H44NO6 454 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@H](C(=O)C=C[C@H]1C)C DZGHWPQKGWXOHD-NHLONWFASA-O 29706;63307 InChI=1S/C25H43NO6/c1-9-21-14(2)10-11-20(27)15(3)12-16(4)23(18(6)24(29)31-21)32-25-22(28)19(26(7)8)13-17(5)30-25/h10-11,14-19,21-23,25,28H,9,12-13H2,1-8H3/p+1/b11-10+/t14-,15-,16+,17-,18-,19+,21-,22-,23+,25+/m1/s1 C11994 CPD-13830 cpd08792 MNXM8939 Neomethymycin Neomethymycin C25H44NO7 470 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[C@H]1O[C@@H](O[C@H]2[C@@H](C)C[C@@H](C)C(=O)C=C[C@H]([C@H](OC(=O)[C@@H]2C)[C@H](O)C)C)[C@@H]([C@H](C1)[NH+](C)C)O UEIVQYHYALXCBD-OTUJEKPESA-O 29656;77353 InChI=1S/C25H43NO7/c1-13-9-10-20(28)14(2)11-15(3)22(17(5)24(30)32-23(13)18(6)27)33-25-21(29)19(26(7)8)12-16(4)31-25/h9-10,13-19,21-23,25,27,29H,11-12H2,1-8H3/p+1/b10-9+/t13-,14-,15+,16-,17-,18-,19+,21-,22+,23+,25+/m1/s1 C11995 CPD-13833 cpd08793 MNXM8877 Methymycin Methymycin C25H44NO7 470 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@H](C(=O)C=C[C@]1(C)O)C HUKYPYXOBINMND-HYUJHOPRSA-O 29630;77352 InChI=1S/C25H43NO7/c1-9-20-25(6,30)11-10-19(27)14(2)12-15(3)22(17(5)23(29)32-20)33-24-21(28)18(26(7)8)13-16(4)31-24/h10-11,14-18,20-22,24,28,30H,9,12-13H2,1-8H3/p+1/b11-10+/t14-,15+,16-,17-,18+,20-,21-,22+,24+,25+/m1/s1 C11996 CPD-13832 cpd08794 MNXM7588 Narbonolide Narbonolide C20H32O5 352 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C[C@H](C(=O)/C=C/[C@H]1C)C)C YFFOFFWSBYZSOI-HQWJGCFGSA-N 29650 InChI=1S/C20H32O5/c1-7-17-11(2)8-9-16(21)12(3)10-13(4)18(22)14(5)19(23)15(6)20(24)25-17/h8-9,11-15,17-18,22H,7,10H2,1-6H3/b9-8+/t11-,12-,13+,14-,15-,17-,18+/m1/s1 C11997 CPD-15995 cpd08795 MNXM64234 Narbomycin Narbomycin C28H48NO7 510 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@H](C[C@H](C(=O)/C=C/[C@H]1C)C)C OXFYAOOMMKGGAI-JLTOUBQASA-O 29649;44624;76801 InChI=1S/C28H47NO7/c1-10-23-15(2)11-12-22(30)16(3)13-17(4)26(19(6)24(31)20(7)27(33)35-23)36-28-25(32)21(29(8)9)14-18(5)34-28/h11-12,15-21,23,25-26,28,32H,10,13-14H2,1-9H3/p+1/b12-11+/t15-,16-,17+,18-,19+,20-,21+,23-,25-,26+,28+/m1/s1 C11998 CPD-13834 cpd08796 MNXM9028 Pikromycin Pikromycin C28H48NO8 526 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@H](C[C@H](C(=O)/C=C/[C@]1(C)O)C)C UZQBOFAUUTZOQE-VSLWXVDYSA-O 29665;76800 InChI=1S/C28H47NO8/c1-10-22-28(7,34)12-11-21(30)15(2)13-16(3)25(18(5)23(31)19(6)26(33)36-22)37-27-24(32)20(29(8)9)14-17(4)35-27/h11-12,15-20,22,24-25,27,32,34H,10,13-14H2,1-9H3/p+1/b12-11+/t15-,16+,17-,18+,19-,20+,22-,24-,25+,27+,28+/m1/s1 C11999 CPD-13835 cpd08797 MNXM7854 Tylactone Tylactone C23H38O5 394 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O)[C@@H](CC)C[C@H](C(=O)/C=C/C(=C/[C@@H]1C)/C)C YJSXTLYNFBFHAT-HJOMEYPASA-N 29700;76805 InChI=1S/C23H38O5/c1-7-18-12-15(4)19(24)10-9-14(3)11-16(5)21(8-2)28-22(26)13-20(25)17(6)23(18)27/h9-11,15-18,20-21,23,25,27H,7-8,12-13H2,1-6H3/b10-9+,14-11+/t15-,16+,17+,18+,20-,21-,23-/m1/s1 C12000 CPD-15948 cpd08798 MNXM6932 5-O-beta-D-Mycaminosyltylactone 5-O-beta-D-Mycaminosyltylactone C31H54NO8 568 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[C@H]1C[C@@H](C)C(=O)/C=C/C(=C/[C@@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)[NH+](C)C)O)C)O)CC)C)/C BMKVJAXXBOWJEE-BPFVPZITSA-O 29491;76802 InChI=1S/C31H53NO8/c1-10-22-15-18(4)23(33)13-12-17(3)14-19(5)25(11-2)39-26(35)16-24(34)20(6)30(22)40-31-29(37)27(32(8)9)28(36)21(7)38-31/h12-14,18-22,24-25,27-31,34,36-37H,10-11,15-16H2,1-9H3/p+1/b13-12+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1 C12001 CPD-15947 cpd08799 MNXM6933 5-O-beta-D-Mycaminosyltylonolide 5-O-beta-D-Mycaminosyltylonolide C31H52NO10 598 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=CC[C@H]1C[C@@H](C)C(=O)/C=C/C(=C/[C@@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)[NH+](C)C)O)C)O)CC)CO)/C WGUJDBLMJBJUQU-VKRLOHBMSA-O 76804;77011 InChI=1S/C31H51NO10/c1-8-25-22(16-34)13-17(2)9-10-23(35)18(3)14-21(11-12-33)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(32(6)7)28(38)20(5)40-31/h9-10,12-13,18-22,24-25,27-31,34,36,38-39H,8,11,14-16H2,1-7H3/p+1/b10-9+,17-13+/t18-,19+,20-,21+,22-,24-,25-,27+,28-,29-,30-,31+/m1/s1 C12002 CPD-15944 cpd08800 MNXM6235 Demethyllactenocin Demethyllactenocin C37H62NO14 744 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=CC[C@H]1C[C@@H](C)C(=O)/C=C/C(=C/[C@@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)[NH+](C)C)O)C)O)CC)CO[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)O)O)/C QZCOVMJUGCBXHV-AVCFMDPFSA-O 29572;76810 InChI=1S/C37H61NO14/c1-9-27-24(17-48-36-34(47)33(46)31(44)22(6)49-36)14-18(2)10-11-25(40)19(3)15-23(12-13-39)35(20(4)26(41)16-28(42)51-27)52-37-32(45)29(38(7)8)30(43)21(5)50-37/h10-11,13-14,19-24,26-27,29-37,41,43-47H,9,12,15-17H2,1-8H3/p+1/b11-10+,18-14+/t19-,20+,21-,22-,23+,24-,26-,27-,29+,30-,31-,32-,33-,34-,35-,36-,37+/m1/s1 C12003 CPD-15943 cpd08801 MNXM60220 Liposidomycin B Liposidomycin B C42H65N5O21S 1007 ModelSEED -2 1 0 null 0 -667.37 4.27862 null null null [NH3+]C[C@H]1O[C@H]([C@@H]([C@@H]1O)OS(=O)(=O)[O-])O[CH]([CH]1N(C)C[CH]([CH](N(C1=O)C)C(=O)[O-])OC(=O)C[CH](OC(=O)C[CH](CC(=O)[O-])C)CCCCCCCCC(C)C)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O LGBOBVYRTQDYBA-ZUGGQKJLSA-L 29619 InChI=1S/C42H67N5O21S/c1-21(2)12-10-8-6-7-9-11-13-23(63-28(51)17-22(3)16-27(49)50)18-29(52)64-25-20-45(4)31(38(56)46(5)30(25)40(57)58)35(67-41-37(68-69(60,61)62)32(53)24(19-43)65-41)36-33(54)34(55)39(66-36)47-15-14-26(48)44-42(47)59/h14-15,21-25,30-37,39,41,53-55H,6-13,16-20,43H2,1-5H3,(H,49,50)(H,57,58)(H,44,48,59)(H,60,61,62)/p-2/t22?,23?,24-,25?,30?,31?,32-,33+,34-,35?,36+,37-,39-,41+/m1/s1 C12006 cpd08802 MNXM570941 MRD A MRD A C38H48N8O12S 840 ModelSEED 0 1 0 null 0 -259.6 4.84929 null null null CSCC[CH](C(=O)N[CH]([CH](N(C(=O)[CH](Cc1cccc(c1)O)[NH3+])C)C)C(=O)N/C=C/1\O[C@H]([C@@H](C1)O)n1ccc(=O)[nH]c1=O)NC(=O)N[CH](C(=O)[O-])Cc1cccc(c1)O LLINEOOFHRQODR-QQCWUGGYSA-N 29632 InChI=1S/C38H48N8O12S/c1-20(45(2)34(53)26(39)16-21-6-4-8-23(47)14-21)31(33(52)40-19-25-18-29(49)35(58-25)46-12-10-30(50)43-38(46)57)44-32(51)27(11-13-59-3)41-37(56)42-28(36(54)55)17-22-7-5-9-24(48)15-22/h4-10,12,14-15,19-20,26-29,31,35,47-49H,11,13,16-18,39H2,1-3H3,(H,40,52)(H,44,51)(H,54,55)(H2,41,42,56)(H,43,50,57)/b25-19-/t20?,26?,27?,28?,29-,31?,35-/m1/s1 C12007 cpd08803 MNXM80583 Ramoplanin A2 Ramoplanin A2 C119H156ClN21O40 2553 ModelSEED 2 1 0 null 0 -1033.81 13.9551 null null null [NH3+]CCC[C@H]1NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)/C=C\C=C\CC(C)C)CC(=O)N)[C@H](OC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)[C@H](O)C)c1ccc(cc1)O)c1ccc(cc1)O)[C@@H](O)C)Cc1ccccc1)CCC[NH3+])c1ccc(cc1)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O)[C@H](O)C)c1ccc(cc1)O)c1ccc(c(c1)Cl)O)C(=O)N)c1ccc(cc1)O KGZHFKDNSAEOJX-WIFQYKSHSA-P 29670 InChI=1S/C119H154ClN21O40/c1-54(2)17-11-9-14-22-82(153)127-77(50-81(123)152)107(166)141-93-99(101(124)160)180-117(176)92(66-33-44-78(151)72(120)49-66)140-102(161)56(5)126-105(164)75(47-55(3)4)128-83(154)51-125-108(167)87(61-23-34-67(147)35-24-61)136-111(170)86(59(8)146)134-113(172)89(65-31-42-71(43-32-65)177-119-100(97(158)95(156)80(53-143)179-119)181-118-98(159)96(157)94(155)79(52-142)178-118)135-104(163)73(20-15-45-121)129-106(165)76(48-60-18-12-10-13-19-60)131-109(168)84(57(6)144)133-114(173)90(63-27-38-69(149)39-28-63)138-115(174)91(64-29-40-70(150)41-30-64)137-110(169)85(58(7)145)132-103(162)74(21-16-46-122)130-112(171)88(139-116(93)175)62-25-36-68(148)37-26-62/h9-14,18-19,22-44,49,54-59,73-77,79-80,84-100,118-119,142-151,155-159H,15-17,20-21,45-48,50-53,121-122H2,1-8H3,(H2,123,152)(H2,124,160)(H,125,167)(H,126,164)(H,127,153)(H,128,154)(H,129,165)(H,130,171)(H,131,168)(H,132,162)(H,133,173)(H,134,172)(H,135,163)(H,136,170)(H,137,169)(H,138,174)(H,139,175)(H,140,161)(H,141,166)/p+2/b11-9+,22-14-/t56-,57+,58-,59-,73-,74-,75+,76+,77+,79-,80-,84+,85-,86-,87+,88-,89+,90-,91+,92+,93+,94-,95-,96+,97+,98+,99+,100+,118-,119+/m1/s1 C12008 cpd08804 MNXM83512 RU66647 RU66647 C43H66N5O10 812 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C[C@H](C(=O)[C@@H]([C@@H]2[C@]1(C)OC(=O)N2CCCCn1cnc(c1)c1cccnc1)C)C)(C)OC LJVAJPDWBABPEJ-PNUFFHFMSA-O HMDB15111 29688;46029 InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/p+1/t25-,26-,27+,28+,29-,32+,33-,36-,37-,38-,40+,42-,43-/m1/s1 C12009 cpd08805 MNXM51412 DMG-MINO DMG-MINO C27H34N5O8 556 ModelSEED -1 1 0 null 0 -140.21 5.39027 null null null CN(CC(=O)Nc1cc(N(C)C)c2c(c1O)C(=O)[CH]1[C@@H](C2)C[C@@H]2[C@@](C1=O)(O)C(=O)C(=C([C@H]2[NH+](C)C)[O-])C(=O)N)C CTFJMTPWQZXWGH-ISIOAQNYSA-O 29569 InChI=1S/C27H35N5O8/c1-30(2)10-16(33)29-14-9-15(31(3)4)12-7-11-8-13-20(32(5)6)23(36)19(26(28)39)25(38)27(13,40)24(37)17(11)22(35)18(12)21(14)34/h9,11,13,20,34,36-37,40H,7-8,10H2,1-6H3,(H2,28,39)(H,29,33)/p+1/t11-,13-,20-,27-/m0/s1 C12011 cpd08806 MNXM87222 GAR 936 GAR 936 C29H39N5O8 585 ModelSEED 0 1 0 null 0 -155.19 5.11952 null null null O=C(Nc1cc(N(C)C)c2c(c1O)C(=O)[CH]1[C@@H](C2)C[C@@H]2[C@@](C1=O)(O)C(=O)C(=C([C@H]2[NH+](C)C)[O-])C(=O)N)C[NH2+]C(C)(C)C FPZLLRFZJZRHSY-HJYUBDRYSA-O HMDB14700 149836;29696;473970 InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/p+1/t12-,14-,21-,29-/m0/s1 C12012 CPD-19260 cpd08807 MNXM48764 Daptomycin Daptomycin C72H98N17O26 1616 ModelSEED -3 1 0 null 0 -765.89 9.38571 null null null [NH3+]CCC[C@@H]1NC(=O)CNC(=O)[CH](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3c2cccc3)NC(=O)CCCCCCCCC)CC(=O)N)CC(=O)[O-])[CH](C)OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC(=O)[O-])C)CC(=O)[O-])CO)[CH](CC(=O)[O-])C)CC(=O)c1ccccc1N DOAKLVKFURWEDJ-RWDRXURGSA-K 600103;29570;321017;478132;478255 InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)(H,81,93)(H,82,95)(H,83,104)(H,84,108)(H,85,106)(H,86,109)(H,87,113)(H,88,111)(H,89,110)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/p-3/t35-,36-,37-,43+,44+,45+,46+,47+,48+,49+,50-,60+,61+/m1/s1 C12013 CPD-19319 cpd08808 MNXM103776 Chloroeremomycin Chloroeremomycin C73H90Cl2N10O26 1592 ModelSEED 2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@@](C2)(C)[NH3+])O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]([C@@H](c4ccc(O3)c(Cl)c4)O)NC(=O)[C@@H](CC(C)C)[NH2+]C)c3ccc(c(c3)c3c(O)cc(cc3[C@@H](NC2=O)C(=O)[O-])O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@@](C1)(C)[NH3+])O XJHXLMVKYIVZTE-LOALFDMRSA-P 29556;85488 InChI=1S/C73H88Cl2N10O26/c1-26(2)14-38(79-7)64(96)84-54-56(91)30-9-12-42(36(74)16-30)106-44-18-32-19-45(60(44)111-71-61(58(93)57(92)46(25-86)108-71)110-49-24-73(6,78)63(95)28(4)105-49)107-43-13-10-31(17-37(43)75)59(109-48-23-72(5,77)62(94)27(3)104-48)55-69(101)83-53(70(102)103)35-20-33(87)21-41(89)50(35)34-15-29(8-11-40(34)88)51(66(98)85-55)82-67(99)52(32)81-65(97)39(22-47(76)90)80-68(54)100/h8-13,15-21,26-28,38-39,46,48-49,51-59,61-63,71,79,86-89,91-95H,14,22-25,77-78H2,1-7H3,(H2,76,90)(H,80,100)(H,81,97)(H,82,99)(H,83,101)(H,84,96)(H,85,98)(H,102,103)/p+2/t27-,28-,38+,39-,46+,48-,49-,51+,52+,53-,54+,55-,56+,57+,58-,59+,61+,62-,63-,71-,72-,73-/m0/s1 C12014 CPD-14693 cpd08809 MNXM39859 A47934 A47934 C58H42Cl3N7O21S 1309 ModelSEED -2 1 0 null 0 10000000 10000000 null null null Oc1cc2cc(c1)[C@@H]1NC(=O)[C@@H](Cc3ccc(c(c3)Cl)Oc3cc4[C@@H](NC1=O)C(=O)N[C@H]1C(=O)N[C@H](C(=O)N[C@H](c5c(c6cc1cc(Cl)c6O)c(O)cc(c5)O)C(=O)[O-])[C@H](O)c1ccc(Oc(c4)c3O)c(Cl)c1)NC(=O)[C@@H](c1cc(O2)c(cc1)OS(=O)(=O)[O-])[NH3+] HRGFAEUWEMDRRZ-RIZHWKQXSA-L 29505;76892 InChI=1S/C58H44Cl3N7O21S/c59-31-7-20-1-4-36(31)87-40-15-25-16-41(51(40)74)88-37-5-3-22(12-32(37)60)49(72)48-57(80)67-47(58(81)82)29-18-27(70)19-35(71)42(29)30-11-24(13-33(61)50(30)73)45(56(79)68-48)65-55(78)46(25)66-54(77)44-23-9-26(69)17-28(10-23)86-39-14-21(2-6-38(39)89-90(83,84)85)43(62)53(76)63-34(8-20)52(75)64-44/h1-7,9-19,34,43-49,69-74H,8,62H2,(H,63,76)(H,64,75)(H,65,78)(H,66,77)(H,67,80)(H,68,79)(H,81,82)(H,83,84,85)/p-2/t34-,43+,44-,45+,46+,47+,48-,49+/m0/s1 C12016 CPD-15750 cpd08810 MNXM62261 MK826 MK826 C21H21N3O7S2 491 ModelSEED -2 1 0 null 0 -165.09 2.46223 null null null O=C([CH]1CS[CH](N1)SC1=C(C(=O)[O-])N2[CH]([CH]1C)[CH](C2=O)[CH](O)C)Nc1cccc(c1)C(=O)[O-] WQQHQJCEAFGLEA-UHFFFAOYSA-L 29621 InChI=1S/C21H23N3O7S2/c1-8-14-13(9(2)25)18(27)24(14)15(20(30)31)16(8)33-21-23-12(7-32-21)17(26)22-11-5-3-4-10(6-11)19(28)29/h3-6,8-9,12-14,21,23,25H,7H2,1-2H3,(H,22,26)(H,28,29)(H,30,31)/p-2 C12017 cpd08811 MNXM82294 SM-17466 SM-17466 C20H20N4O5S2 460 ModelSEED 0 1 0 null 0 -48.77 3.19735 null null null NC(=O)C[n+]1ccc(cc1)c1csc(n1)SC1=C(C(=O)[O-])N2[C@H]([C@H]1C)[C@H](C2=O)[C@H](O)C RRTBMNWYYYTAEH-XEQNPHJVSA-N 29675 InChI=1S/C20H20N4O5S2/c1-9-15-14(10(2)25)18(27)24(15)16(19(28)29)17(9)31-20-22-12(8-30-20)11-3-5-23(6-4-11)7-13(21)26/h3-6,8-10,14-15,25H,7H2,1-2H3,(H2-,21,26,28,29)/t9-,10-,14-,15-/m1/s1 C12018 cpd08812 MNXM34707 2-(Biaryl)carbapenems 2-(Biaryl)carbapenems C21H18NO4 348 ModelSEED -1 1 0 null 0 -48 2.31206 null null null C[CH]([CH]1[CH]2CC(=C(N2C1=O)C(=O)[O-])c1ccc(cc1)c1ccccc1)O ANDVEUKOOBWYKC-UHFFFAOYSA-M 29470 InChI=1S/C21H19NO4/c1-12(23)18-17-11-16(19(21(25)26)22(17)20(18)24)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,12,17-18,23H,11H2,1H3,(H,25,26)/p-1 C12019 cpd08813 MNXM46184 ABT-773 ABT-773 C42H60N3O10 766 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@](C[C@H](C(=O)[C@H]([C@@H]2[C@]1(C)OC(=O)N2)C)C)(C)OC/C=C/c1cnc2c(c1)cccc2 PENDGIOBPJLVBT-HMMOOPTJSA-O 29506 InChI=1S/C42H59N3O10/c1-11-32-42(8)36(44-40(50)55-42)25(4)33(46)23(2)21-41(7,51-18-14-15-28-20-29-16-12-13-17-30(29)43-22-28)37(26(5)34(47)27(6)38(49)53-32)54-39-35(48)31(45(9)10)19-24(3)52-39/h12-17,20,22-27,31-32,35-37,39,48H,11,18-19,21H2,1-10H3,(H,44,50)/p+1/b15-14+/t23-,24-,25+,26+,27-,31+,32-,35-,36-,37-,39+,41+,42-/m1/s1 C12020 cpd08814 MNXM40515 Alanylphosphate Alanylphosphate C3H8NO5P 169 ModelSEED 0 1 0 null 0 -302.82 0.3617 null null null C[C@H](C(=O)OP(=O)([O-])[O-])[NH3+] HNBPGMZUKDCQEE-UWTATZPHSA-M 29567 InChI=1S/C3H8NO5P/c1-2(4)3(5)9-10(6,7)8/h2H,4H2,1H3,(H2,6,7,8)/p-1/t2-/m1/s1 C12021 cpd08815 MNXM75171 Phosphophosphinate Phosphophosphinate C6H13NO7P2 273 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C[C@H](C(=O)[O-])CP(=O)([C@H]([NH3+])C)OP(=O)([O-])[O-] BAIYWTZQRMCJBV-FMMPLYQGSA-L 29664 InChI=1S/C6H15NO7P2/c1-4(6(8)9)3-15(10,5(2)7)14-16(11,12)13/h4-5H,3,7H2,1-2H3,(H,8,9)(H2,11,12,13)/p-2/t4-,5-,15?/m0/s1 C12022 cpd08816 MNXM88518 Undecylprodigiosin Undecylprodigiosin C25H35N3O 393 ModelSEED 0 1 0 null 0 132.27 4.08256 null null null CCCCCCCCCCCc1ccc([nH]1)/C=C\1/N=C(C=C1OC)c1ccc[nH]1 HIYSWASSDOXZLC-HKOYGPOVSA-N 29702 InChI=1S/C25H35N3O/c1-3-4-5-6-7-8-9-10-11-13-20-15-16-21(27-20)18-24-25(29-2)19-23(28-24)22-14-12-17-26-22/h12,14-19,26-27H,3-11,13H2,1-2H3/b24-18+ C12023 CPD-17025 cpd08817 MNXM94608 CDA CDA C67H76N14O26 1492 ModelSEED -4 1 0 null 0 -719.37 8.64536 null null null CCC[CH]1O[CH]1C(=O)N[C@H](C(=O)N[C@@H]1C(=O)N[C@H](Cc2c[nH]c3c2cccc3)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O[CH]1C)Cc1c[nH]c2c1cccc2)[CH](CC(=O)[O-])C)[C@@H](C(=O)N)O)CC(=O)[O-])c1ccc(cc1)O)CO XBPJBGYZBLYHLT-WSMHCRMLSA-H InChI=1S/C67H80N14O26/c1-4-9-44-55(107-44)66(104)77-43(27-82)61(99)80-51-29(3)106-67(105)42(20-32-25-70-37-13-8-6-11-35(32)37)76-62(100)50(28(2)18-46(85)86)79-65(103)53(54(93)56(68)94)78-45(84)26-71-57(95)39(21-47(87)88)75-64(102)52(30-14-16-33(83)17-15-30)81-60(98)41(23-49(91)92)73-59(97)40(22-48(89)90)72-58(96)38(74-63(51)101)19-31-24-69-36-12-7-5-10-34(31)36/h5-8,10-17,24-25,28-29,38-44,50-55,69-70,82-83,93H,4,9,18-23,26-27H2,1-3H3,(H2,68,94)(H,71,95)(H,72,96)(H,73,97)(H,74,101)(H,75,102)(H,76,100)(H,77,104)(H,78,84)(H,79,103)(H,80,99)(H,81,98)(H,85,86)(H,87,88)(H,89,90)(H,91,92)/p-6/t28?,29?,38-,39+,40+,41+,42+,43+,44?,50+,51+,52-,53-,54+,55?/m1/s1 cpd08818 MNXM34589 2,6-Diamino-7-hydroxy-azelaic acid 2,6-Diamino-7-hydroxy-azelaic acid C9H18N2O5 234 ModelSEED 0 1 0 null 0 -198.48 0.743536 null null null [O-]C(=O)C[CH]([CH](CCC[CH](C(=O)[O-])[NH3+])[NH3+])O XMYUTJGBCFJNFF-UHFFFAOYSA-N 29468 InChI=1S/C9H18N2O5/c10-5(7(12)4-8(13)14)2-1-3-6(11)9(15)16/h5-7,12H,1-4,10-11H2,(H,13,14)(H,15,16) C12025 cpd08819 MNXM9962 3,5-Dihydroxy-phenylglycine 3,5-Dihydroxy-phenylglycine C8H9NO4 183 ModelSEED 0 1 0 null 0 -131.63 1.09583 null null null [NH3+][C@@H](c1cc(O)cc(c1)O)C(=O)[O-] HOOWCUZPEFNHDT-ZETCQYMHSA-N 29474;75204 InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1 C12026 CPD-15752 cpd08820 MNXM34866 2-Amino-9,10-epoxy-8-oxodecanoic acid 2-Amino-9,10-epoxy-8-oxodecanoic acid C10H17NO4 215 ModelSEED 0 1 0 null 0 -118.75 1.91158 null null null [NH3+][C@H](C(=O)[O-])CCCCCC(=O)[CH]1OC1 PFDHVDFPTKSEKN-JAVCKPHESA-N 29471 InChI=1S/C10H17NO4/c11-7(10(13)14)4-2-1-3-5-8(12)9-6-15-9/h7,9H,1-6,11H2,(H,13,14)/t7-,9?/m0/s1 C12027 cpd08821 MNXM31446 2-Butenyl-4-methylthreonine 2-Butenyl-4-methylthreonine C9H17NO3 187 ModelSEED 0 1 0 null 0 -95.69 0.75285 null null null [O-]C(=O)[C@@H]([NH3+])[C@@H]([C@@H](C/C=C/C)C)O RPALEGQGCGCFCX-FIWMUJSFSA-N 29458 InChI=1S/C9H17NO3/c1-3-4-5-6(2)8(11)7(10)9(12)13/h3-4,6-8,11H,5,10H2,1-2H3,(H,12,13)/b4-3+/t6-,7+,8-/m1/s1 C12029 cpd08822 MNXM62734 Mycosubtilin Mycosubtilin C37H51N12O14R 888 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](CC(=O)N)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C[CH](NC(=O)[C@@H](NC1=O)CC(=O)N)*)CC(=O)N)Cc1ccc(cc1)O 29633 C12030 cpd08823 MNXM11130 Clorobiocin Clorobiocin C35H36ClN2O11 695 ModelSEED -1 1 0 null 0 -218.51 3.65251 null null null CO[C@@H]1[C@@H](OC(=O)c2ccc([nH]2)C)[C@@H](O)[C@@H](OC1(C)C)Oc1ccc2c(c1Cl)oc(=O)c(c2[O-])NC(=O)c1ccc(c(c1)CC=C(C)C)O 47302;29557 C12032 CPD-15421 cpd08824 MNXM37340 p-Aminophenylalanine p-Aminophenylalanine C9H12N2O2 180 ModelSEED 0 1 0 null 0 -46.99 0.951796 null null null [NH3+][C@H](C(=O)[O-])Cc1ccc(cc1)N CMUHFUGDYMFHEI-QMMMGPOBSA-N HMDB30397 29737 InChI=1S/C9H12N2O2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)/t8-/m0/s1 C12033 CPD-13483 cpd08825 MNXM95242 LY333328 LY333328 C86H99Cl3N10O26 1792 ModelSEED 2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2c3Oc4ccc(cc4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)[NH2+]C)C(=O)N[C@H](C(=O)N[C@@H]4c(c3)cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@@](C2)(C)[NH3+])O)[C@@H]2NC(=O)[C@H](NC4=O)c3ccc(c(c3)c3c(O)cc(cc3[C@@H](NC2=O)C(=O)[O-])O)O)CC(=O)N)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@@](C1)(C)[NH2+]Cc1ccc(cc1)c1ccc(cc1)Cl)O VHFGEBVPHAGQPI-LXKZPTCJSA-N InChI=1S/C86H97Cl3N10O26/c1-35(2)22-51(92-7)77(110)98-67-69(105)42-15-20-55(49(88)24-42)120-57-26-44-27-58(73(57)125-84-74(71(107)70(106)59(34-100)122-84)124-62-32-86(6,76(109)37(4)119-62)93-33-38-8-10-39(11-9-38)40-12-17-45(87)18-13-40)121-56-21-16-43(25-50(56)89)72(123-61-31-85(5,91)75(108)36(3)118-61)68-82(115)97-66(83(116)117)48-28-46(101)29-54(103)63(48)47-23-41(14-19-53(47)102)64(79(112)99-68)96-80(113)65(44)95-78(111)52(30-60(90)104)94-81(67)114/h8-21,23-29,35-37,51-52,59,61-62,64-72,74-76,84,92-93,100-103,105-109H,22,30-34,91H2,1-7H3,(H2,90,104)(H,94,114)(H,95,111)(H,96,113)(H,97,115)(H,98,110)(H,99,112)(H,116,117)/t36-,37-,51+,52-,59+,61-,62-,64+,65+,66-,67+,68-,69+,70+,71-,72+,74+,75-,76-,84-,85-,86-/m0/s1 cpd08826 MNXM46417 Chlorobiphenyl-vancomycin Chlorobiphenyl-vancomycin C79H85Cl3N9O24 1648 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[NH2+][C@@H](C(=O)N[C@H]1C(=O)N[C@@H](CC(=O)N)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](c4c(c5cc3ccc5O)c(O)cc(c4)O)C(=O)[O-])[C@H](O)c3ccc(Oc4cc2cc(Oc2ccc([C@H]1O)cc2Cl)c4O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@@](C1)(C)[NH2+]Cc1ccc(cc1)c1ccc(cc1)Cl)O)O)O)c(Cl)c3)CC(C)C NUGCUVZKRIIKBF-CZABSZFKSA-O 29555 InChI=1S/C79H84Cl3N9O24/c1-32(2)20-47(84-5)71(102)90-62-64(97)38-13-18-51(45(81)22-38)111-53-24-40-25-54(68(53)115-78-69(67(100)66(99)55(31-92)113-78)114-57-29-79(4,70(101)33(3)110-57)85-30-34-6-8-35(9-7-34)36-10-15-41(80)16-11-36)112-52-19-14-39(23-46(52)82)65(98)63-76(107)89-61(77(108)109)44-26-42(93)27-50(95)58(44)43-21-37(12-17-49(43)94)59(73(104)91-63)88-74(105)60(40)87-72(103)48(28-56(83)96)86-75(62)106/h6-19,21-27,32-33,47-48,55,57,59-67,69-70,78,84-85,92-95,97-101H,20,28-31H2,1-5H3,(H2,83,96)(H,86,106)(H,87,103)(H,88,105)(H,89,107)(H,90,102)(H,91,104)(H,108,109)/p+1/t33-,47+,48-,55+,57-,59+,60+,61-,62+,63-,64+,65+,66+,67-,69+,70+,78-,79-/m0/s1 C12035 CPD0-2605 cpd08827 MNXM46416 Chlorobiphenyl-desleucyl-vancomycin Chlorobiphenyl-desleucyl-vancomycin C72H71Cl3N8O23 1520 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@H](C(=O)N[C@H](C(=O)N[C@H]4C(=O)N[C@H]2C(=O)N[C@@H]([C@@H](c4ccc(O3)c(Cl)c4)O)C(=O)N[C@H](c3c(c4cc2ccc4O)c(O)cc(c3)O)C(=O)[O-])CC(=O)N)[NH3+])[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@H]([C@@](C1)(C)[NH2+]Cc1ccc(cc1)c1ccc(cc1)Cl)O AAPHCFFPXJQKHX-XDMXBEBWSA-O 29554 InChI=1S/C72H71Cl3N8O23/c1-28-64(93)72(2,78-26-29-3-5-30(6-4-29)31-7-12-36(73)13-8-31)25-51(101-28)105-63-61(92)60(91)49(27-84)104-71(63)106-62-47-20-35-21-48(62)103-46-16-11-34(19-41(46)75)59(90)57-69(98)82-56(70(99)100)39-22-37(85)23-44(87)52(39)38-17-32(9-14-43(38)86)54(67(96)83-57)81-68(97)55(35)80-65(94)42(24-50(76)88)79-66(95)53(77)58(89)33-10-15-45(102-47)40(74)18-33/h3-23,28,42,49,51,53-61,63-64,71,78,84-87,89-93H,24-27,77H2,1-2H3,(H2,76,88)(H,79,95)(H,80,94)(H,81,97)(H,82,98)(H,83,96)(H,99,100)/p+1/t28-,42-,49+,51-,53+,54+,55+,56-,57-,58+,59+,60+,61-,63+,64+,71-,72-/m0/s1 C12036 cpd08828 MNXM12813 Pyochelin Pyochelin C14H15N2O3S2 323 ModelSEED -1 1 0 null 0 -39.63 2.18295 null null null [O-]C(=O)[C@@H]1CS[CH](N1C)[C@H]1CSC(=N1)c1ccccc1O NYBZAGXTZXPYND-GDVCOKDOSA-M 29669;67183 InChI=1S/C14H16N2O3S2/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19)/p-1/t9-,10+,13?/m1/s1 C12037 CPD-9992 cpd08829 MNXM22472 Yersiniabactin Yersiniabactin C21H26N3O4S3 480 ModelSEED -1 1 0 null 0 -65.21 3.0448 null null null O[C@@H](C(C1=N[C@@](CS1)(C)C(=O)[O-])(C)C)[C@@H]1CS[CH](N1)[C@H]1CSC(=N1)c1ccccc1O JHYVWAMMAMCUIR-VQNLDRKJSA-M 29707 InChI=1S/C21H27N3O4S3/c1-20(2,18-24-21(3,10-31-18)19(27)28)15(26)12-8-30-17(22-12)13-9-29-16(23-13)11-6-4-5-7-14(11)25/h4-7,12-13,15,17,22,25-26H,8-10H2,1-3H3,(H,27,28)/p-1/t12-,13+,15+,17?,21+/m0/s1 C12038 CPD-9991 cpd08830 MNXM52397 Epothilone D Epothilone D C27H41NO5S 491 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1O[C@@H](C/C=C(/C)\CCC[C@@H]([C@@H]([C@H](C(=O)C([C@H](C1)O)(C)C)C)O)C)/C(=C/c1csc(n1)C)/C XOZIUKBZLSUILX-GIQCAXHBSA-N 29579;42294 InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1 C12039 cpd08831 MNXM83546 Telomestatin Telomestatin C26H14N8O7S 582 ModelSEED 0 1 0 null 0 0.86 10.3742 null null null Cc1oc2nc1c1occ(n1)c1occ(n1)c1occ(n1)c1occ(c3nc(C4=N[CH](c5nc2c(C)o5)CS4)co3)n1 YVSQVYZBDXIXCC-UHFFFAOYSA-N 29689 InChI=1S/C26H14N8O7S/c1-9-17-24-30-14(6-39-24)21-28-12(4-37-21)19-27-11(3-35-19)20-29-13(5-36-20)22-31-15(7-38-22)26-32-16(8-42-26)23-33-18(10(2)40-23)25(34-17)41-9/h3-7,16H,8H2,1-2H3 C12040 cpd08832 MNXM722334 Tyrocidine Tyrocidine C66H88N13O13 1270 ModelSEED 1 1 0 null 0 -237.57 7.66424 null null null [NH3+]CCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@H](NC(=O)[C@@H](NC1=O)CC(C)C)Cc1ccccc1)CCC2)Cc1ccccc1)Cc1ccccc1)C(C)C GSXRBRIWJGAPDU-BBVRJQLQSA-O 29701 InChI=1S/C66H87N13O13/c1-38(2)32-47-59(85)77-52(36-42-20-12-7-13-21-42)66(92)79-31-15-23-53(79)64(90)76-49(34-41-18-10-6-11-19-41)61(87)74-48(33-40-16-8-5-9-17-40)60(86)75-51(37-55(69)82)62(88)70-46(28-29-54(68)81)58(84)73-50(35-43-24-26-44(80)27-25-43)63(89)78-56(39(3)4)65(91)71-45(22-14-30-67)57(83)72-47/h5-13,16-21,24-27,38-39,45-53,56,80H,14-15,22-23,28-37,67H2,1-4H3,(H2,68,81)(H2,69,82)(H,70,88)(H,71,91)(H,72,83)(H,73,84)(H,74,87)(H,75,86)(H,76,90)(H,77,85)(H,78,89)/p+1/t45-,46-,47-,48+,49-,50-,51-,52+,53-,56-/m0/s1 C12041 cpd08833 MNXM53210 Fengycin Fengycin C72H109N12O20 1461 ModelSEED -1 1 0 null 0 -558.48 7.27295 null null null [NH3+]CCC[C@H](C(=O)N[C@@H]1Cc2ccc(cc2)OC(=O)[C@@H](NC(=O)[C@@H](Cc2ccc(cc2)O)NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)[C@H](O)C)CCC(=O)[O-])C)CCC2)CCC(=O)N)[C@H](CC)C)NC(=O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCCCC)O)CCC(=O)[O-] CUOJDWBMJMRDHN-RLLVTFBRSA-M 29583 InChI=1S/C72H110N12O20/c1-6-8-9-10-11-12-13-14-15-16-17-20-48(87)41-58(89)76-51(32-35-59(90)91)65(96)77-50(21-18-37-73)64(95)80-55-40-46-25-29-49(30-26-46)104-72(103)61(42(3)7-2)82-67(98)54(39-45-23-27-47(86)28-24-45)81-66(97)52(31-34-57(74)88)78-69(100)56-22-19-38-84(56)71(102)43(4)75-63(94)53(33-36-60(92)93)79-70(101)62(44(5)85)83-68(55)99/h23-30,42-44,48,50-56,61-62,85-87H,6-22,31-41,73H2,1-5H3,(H2,74,88)(H,75,94)(H,76,89)(H,77,96)(H,78,100)(H,79,101)(H,80,95)(H,81,97)(H,82,98)(H,83,99)(H,90,91)(H,92,93)/p-1/t42-,43-,44+,48?,50-,51+,52+,53+,54+,55-,56+,61+,62+/m1/s1 C12042 cpd08834 MNXM161374 Surfactin Surfactin C53H91N7O13 1033 ModelSEED -2 1 0 null 0 -412.04 5.41036 null null null CC(CCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)[O-])C(C)C)C NJGWOFRZMQRKHT-WGVNQGGSSA-L 71978 InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/p-2/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1 C12043 cpd08835 MNXM4809 Rifamycin Rifamycin C37H46NO12 696 ModelSEED -1 1 0 null 0 -279.489 3.91544 null null null CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(c(c2c(c3C)O)O)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@H]1C)OC(=O)C)C)O)C)O)C)/C HJYYPODYNSCCOU-ODRIEIDWSA-M 29673;84571 InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/p-1/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1 C12044 CPD-10236 cpd08836 MNXM16085 C15003P3 C15003P3 C32H43ClN2O9 634 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1/C=C/C=C(\C)/Cc2cc(OC)c(c(c2)N(C(=O)C[C@@H]([C@]2([C@H]([C@@H]([C@@H]3C[C@@]1(O)NC(=O)O3)C)O2)C)OC(=O)C(C)C)C)Cl OPQNCARIZFLNLF-JBHFWYGFSA-N 29515 InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)/b11-9+,18-10+/t19-,23+,24-,25+,28+,31+,32+/m1/s1 C12045 cpd08837 MNXM83494 Teicoplanin A2-2 Teicoplanin A2-2 C88H96Cl2N9O33 1876 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)C[C@@H]2C(=O)N[C@H](C(=O)N[C@H]4C(=O)N[C@H]4C(=O)N[C@@H]([C@@H](c5ccc(O3)c(Cl)c5)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3NC(=O)C)O)O)C(=O)N[C@H](c3c(c5cc4ccc5O)c(cc(c3)O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O)O)C(=O)[O-])c3cc(O)cc(c3)Oc3cc([C@H](C(=O)N2)[NH3+])ccc3O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)CCCCCCC(C)C GHOXVFYORXUCPY-PKMGYIMSSA-O 85251 InChI=1S/C88H97Cl2N9O33/c1-33(2)8-6-4-5-7-9-60(108)94-68-74(113)71(110)58(31-101)129-87(68)132-78-55-25-40-26-56(78)126-52-17-13-38(23-47(52)90)77(131-86-67(92-34(3)103)73(112)70(109)57(30-100)128-86)69-84(121)98-66(85(122)123)45-28-42(105)29-54(127-88-76(115)75(114)72(111)59(32-102)130-88)61(45)44-22-37(12-14-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-20-41(104)27-43(21-39)124-53-24-36(11-15-50(53)107)62(91)80(117)93-48(79(116)95-64)19-35-10-16-51(125-55)46(89)18-35/h10-18,20-29,33,48,57-59,62-77,86-88,100-102,104-107,109-115H,4-9,19,30-32,91H2,1-3H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/p+1/t48-,57-,58-,59-,62-,63-,64+,65-,66+,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88+/m1/s1 C12046 cpd08838 MNXM64144 Nanchangmycin Nanchangmycin C47H77O14 865 ModelSEED -1 1 0 null 0 -400.61 9.10194 null null null CO[C@H]1CC[C@H](O[C@H]1C)O[C@H]1C[C@@H](O[C@@]2([C@@H]1C)O[C@H](C[C@@H]2C)[C@H]1O[C@@](O)(CO)[C@@H](C[C@@H]1C)C)[C@]1(C)CC[C@@]2(O1)C[C@H](O)[C@H]([C@H](O2)[C@H](/C=C(/C(=O)[C@@H](C[C@@H](C(=O)[O-])C)C)\C)C)C.[Na] FELYAZAWTURXNF-DPJQGRQDSA-M 29647 InChI=1S/C47H78O14/c1-24(40(50)25(2)18-28(5)43(51)52)17-26(3)41-31(8)34(49)22-45(59-41)16-15-44(11,61-45)38-21-36(56-39-14-13-35(54-12)33(10)55-39)32(9)47(58-38)30(7)20-37(57-47)42-27(4)19-29(6)46(53,23-48)60-42/h17,25-39,41-42,48-49,53H,13-16,18-23H2,1-12H3,(H,51,52)/p-1/b24-17+/t25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,36+,37-,38-,39-,41-,42+,44+,45-,46+,47+/m1/s1 C12047 cpd08839 MNXM55682 Griseorhodin A Griseorhodin A C25H16O12 508 ModelSEED 0 1 0 null 0 -309.26 7.05728 null null null COC1=CC(=O)c2c(C1=O)c(O)c1c(c2O)[CH](C2(O1)Oc1c(O)c3c(cc1[CH]1[CH]2O1)cc(oc3=O)C)O MRNNMFMPNANLHB-UHFFFAOYSA-N 29606 InChI=1S/C25H16O12/c1-6-3-7-4-8-19(17(29)11(7)24(32)34-6)36-25(23-20(8)35-23)22(31)14-16(28)12-9(26)5-10(33-2)15(27)13(12)18(30)21(14)37-25/h3-5,20,22-23,28-31H,1-2H3 C12048 cpd08840 MNXM725057 Neocarzinostatin chromophore Neocarzinostatin chromophore C35H34NO12 660 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[NH2+][C@H]1[C@H](O[C@@H]([C@@H]([C@@H]1O)O)C)O[C@H]1[C@@H](C=C2C1=CC#C[C@@H]1[C@](C#C2)(O1)[C@H]1COC(=O)O1)OC(=O)c1c(O)ccc2c1cc(OC)cc2C QZGIWPZCWHMVQL-UIYAJPBUSA-O 29655;41563 InChI=1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/p+1/b21-6+/t17-,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1 C12049 CPD-16912 cpd08841 MNXM53005 Everninomicin Everninomicin C70H96Cl2NO38 1628 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COC[C@H]1O[C@@H](O[C@@H]2OC[C@H]3[C@H]([C@H]2O)O[C@@]2(O3)OC[C@H]([C@H]3[C@H]2OCO3)OC(=O)c2c(C)cc(cc2O)O)[CH]([C@H]([CH]1O[C@@H]1O[C@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](C)[C@@H]2[C@]([C@@H]1O)(C)OC1(O2)C[C@@H](O)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@@H](C1)O[C@H]1O[C@@H](C)[C@@H]([C@@](C1)(C)N(=O)=O)OC)OC(=O)c1c(C)c(Cl)c(c(c1OC)Cl)[O-])OC)O)OC UPADRKHAIMTUCC-JBNGTWNESA-M 29581 InChI=1S/C70H97Cl2NO38/c1-24-15-31(74)16-32(75)40(24)61(82)100-36-22-94-70(60-53(36)92-23-93-60)108-37-21-91-63(46(79)52(37)109-70)106-65-56(89-13)45(78)51(35(101-65)20-86-10)104-64-47(80)55(50(87-11)27(4)97-64)105-66-57(81)68(9)59(30(7)98-66)110-69(111-68)18-33(76)48(28(5)107-69)102-38-17-34(99-39-19-67(8,73(84)85)58(90-14)29(6)96-39)49(26(3)95-38)103-62(83)41-25(2)42(71)44(77)43(72)54(41)88-12/h15-16,26-30,33-39,45-53,55-60,63-66,74-81H,17-23H2,1-14H3/p-1/t26-,27-,28-,29+,30-,33-,34-,35-,36-,37+,38+,39-,45+,46-,47-,48-,49-,50+,51?,52-,53+,55+,56?,57-,58+,59-,60-,63+,64+,65+,66+,67+,68-,69?,70-/m1/s1 C12050 CPD-16431 cpd08842 MNXM531931 BRN1070340 BRN1070340 C48H49N13O9S6 1143 ModelSEED 0 1 0 null 0 0.93 9.71336 null null null C/C=C(/C(=O)NC[C@@H](O)C)\NC(=O)c1csc(n1)c1csc(n1)c1ccc2c(n1)c1csc(n1)[C@@H](NC(=O)c1csc(n1)[C@H](NC(=O)c1nc(/C(=C/C)/NC(=O)[C@@H](NC(=O)c3nc2sc3)[C@H](O)C)sc1)C(C)C)[C@H](O)C MQGFYNRGFWXAKA-GXSYYHJRSA-N 29631 InChI=1S/C48H49N13O9S6/c1-8-24(37(65)49-12-20(5)62)51-38(66)28-15-73-46(56-28)32-18-74-45(58-32)26-11-10-23-36(50-26)27-13-75-48(53-27)35(22(7)64)61-41(69)31-17-76-47(57-31)33(19(3)4)59-39(67)30-16-72-44(55-30)25(9-2)52-42(70)34(21(6)63)60-40(68)29-14-71-43(23)54-29/h8-11,13-22,33-35,62-64H,12H2,1-7H3,(H,49,65)(H,51,66)(H,52,70)(H,59,67)(H,60,68)(H,61,69)/b24-8-,25-9-/t20-,21+,22+,33+,34-,35-/m0/s1 C12051 cpd08843 MNXM87010 Thiocillin Thiocillin C49H51N13O8S6 1141 ModelSEED 0 1 0 null 0 38.78 9.71845 null null null C/C=C(/C(=O)NC[C@@H](O)C)\NC(=O)c1csc(n1)c1csc(n1)c1ccc2c(n1)c1csc(n1)[C@@H](NC(=O)c1csc(n1)[C@H](NC(=O)c1nc(/C(=C/C)/NC(=O)[C@@H](NC(=O)c3nc2sc3)[C@H](O)C)sc1)C(C)C)C(C)C IXZWXEVFYZMXCG-ZRBNMRFGSA-N 29692 InChI=1S/C49H51N13O8S6/c1-9-25(38(65)50-13-22(7)63)52-39(66)29-16-73-47(57-29)33-19-74-46(59-33)27-12-11-24-37(51-27)28-14-75-48(54-28)34(20(3)4)60-41(68)32-18-76-49(58-32)35(21(5)6)61-40(67)31-17-72-45(56-31)26(10-2)53-43(70)36(23(8)64)62-42(69)30-15-71-44(24)55-30/h9-12,14-23,34-36,63-64H,13H2,1-8H3,(H,50,65)(H,52,66)(H,53,70)(H,60,68)(H,61,67)(H,62,69)/b25-9-,26-10-/t22-,23+,34-,35+,36-/m0/s1 C12052 cpd08844 MNXM64979 Nosiheptide Nosiheptide C51H43N13O12S6 1221 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C/1\NC(=O)[C@@H](NC(=O)c2csc(n2)c2cc([O-])c(nc2c2csc(n2)[C@H]2NC(=O)c3nc([C@H](NC(=O)c4nc1sc4)C[CH](O)C(=O)OCc1cccc4c1c(C)c([nH]4)C(=O)SC2)sc3)c1scc(n1)C(=O)NC(=C)C(=O)N)[C@H](O)C OQAOHXRUMXWDLQ-HWXLCPHQSA-N 29657 InChI=1S/C51H43N13O12S6/c1-5-23-46-60-28(14-79-46)41(70)56-25-10-33(67)50(74)76-11-21-7-6-8-24-34(21)18(2)35(54-24)51(75)82-17-31(57-42(71)29-15-80-47(25)61-29)48-58-26(12-78-48)37-22(45-59-30(13-77-45)43(72)64-36(20(4)65)44(73)55-23)9-32(66)38(63-37)49-62-27(16-81-49)40(69)53-19(3)39(52)68/h5-9,12-16,20,25,31,33,36,54,65-67H,3,10-11,17H2,1-2,4H3,(H2,52,68)(H,53,69)(H,55,73)(H,56,70)(H,57,71)(H,64,72)/b23-5-/t20-,25-,31+,33?,36+/m1/s1 C12053 cpd08845 MNXM87087 Thiostrepton Thiostrepton C72H86N19O18S5 1664 ModelSEED 1 1 0 null 0 -245.48 10.7851 null null null C/C=C/1\NC(=O)[C@@H](NC(=O)c2csc(n2)C23CCC(=N[CH]3c3csc(n3)[C@@H](NC(=O)c3nc([C@H](NC(=O)[CH]4N=C1SC4)C([CH](O)C)(O)C)sc3)[CH](C)OC(=O)c1cc([CH](O)C)c3c(n1)[C@@H](O)[C@@H](C=C3)[NH2+][CH](C(=O)N[CH](C(=O)NC(=C)C(=O)N[CH](C(=O)N2)C)C)[CH](CC)C)c1scc(n1)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)[C@H](O)C NSFFHOGKXHRQEW-AIHSUZKVSA-O 29693 InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,39,45,47-49,51-53,79,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)/p+1/b38-15-/t26-,30-,31-,32-,33+,34+,35+,39+,45+,47-,48-,49-,51-,52+,53+,71+,72+/m0/s1 C12054 CPD-13481 cpd08846 MNXM82979 Sulfamycin B Sulfamycin B C54H52N16O16S2 1244 ModelSEED 0 1 0 null 0 -175.45 10.696 null null null C/C=C/1\NC(=O)c2csc(n2)[C@@H](OC)NC(=O)c2nc(oc2C)/C(=C/[CH](O)C)/NC(=O)[C@@H](NC(=O)c2nc(c3c(c4nc(C(=C)NC(=O)C(=C)NC(=O)c5nc1oc5C)oc4)nc(cc3)C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)sc2)[C@H](O)C HLGFNEKJPGHMHW-WQQXHNPUSA-N 29680 InChI=1S/C54H52N16O16S2/c1-12-29-50-68-36(26(9)85-50)47(81)59-23(6)42(76)60-24(7)49-64-32(16-84-49)38-28(13-14-30(61-38)43(77)58-22(5)41(75)57-21(4)40(74)56-20(3)39(55)73)53-65-34(17-87-53)45(79)67-35(25(8)72)46(80)63-31(15-19(2)71)51-69-37(27(10)86-51)48(82)70-52(83-11)54-66-33(18-88-54)44(78)62-29/h12-19,25,35,52,71-72H,3-7H2,1-2,8-11H3,(H2,55,73)(H,56,74)(H,57,75)(H,58,77)(H,59,81)(H,60,76)(H,62,78)(H,63,80)(H,67,79)(H,70,82)/b29-12-,31-15-/t19?,25-,35+,52-/m1/s1 C12055 cpd08847 MNXM40190 Actinonin Actinonin C19H35N3O5 385 ModelSEED 0 1 0 null 0 -139.61 2.01928 null null null CCCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C)CC(=O)NO 41045;29511 C12056 CPD0-1358 cpd08848 MNXM48236 Cyclothialidine Cyclothialidine C26H34N5O12S 640 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[CH](C(=O)N1CC[C@H]([C@H]1C(=O)N[C@H]1COC(=O)c2c(C)c(O)cc(c2CSC[C@H](NC1=O)C(=O)N[C@H](C(=O)[O-])C)O)O)[NH3+] HMHQWJDFNVJCHA-ZPGBQQFCSA-N 29566 InChI=1S/C26H35N5O12S/c1-10-17(34)5-18(35)12-8-44-9-15(22(37)28-11(2)25(40)41)30-21(36)14(7-43-26(42)19(10)12)29-23(38)20-16(33)3-4-31(20)24(39)13(27)6-32/h5,11,13-16,20,32-35H,3-4,6-9,27H2,1-2H3,(H,28,37)(H,29,38)(H,30,36)(H,40,41)/t11-,13?,14-,15-,16+,20-/m0/s1 C12057 cpd08849 MNXM46174 Cerulenin Cerulenin C12H17NO3 223 ModelSEED 0 1 0 null 0 -29.17 2.19371 null null null C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(=O)N GVEZIHKRYBHEFX-NQQPLRFYSA-N HMDB15168 171741;29552;94649 InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1 C12058 CPD-6901 cpd08850 MNXM87879 Triclosan Triclosan C12H7Cl3O2 288 ModelSEED 0 1 0 null 0 -15.56 2.45721 null null null Clc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl XEFQLINVKFYRCS-UHFFFAOYSA-N 164200;29697;47700 InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H C12059 CPD0-1227 cpd08851 MNXM64215 Naphthyl dipeptide Naphthyl dipeptide C25H32N4O2 420 ModelSEED 2 1 0 null 0 23.001 3.04863 null null null [NH3+]CCC[C@H](N(C(=O)[C@H](Cc1ccccc1)[NH3+])C)C(=O)Nc1ccc2c(c1)cccc2 WTQHFOVGYYYXQG-GOTSBHOMSA-P 29648 InChI=1S/C25H30N4O2/c1-29(25(31)22(27)16-18-8-3-2-4-9-18)23(12-7-15-26)24(30)28-21-14-13-19-10-5-6-11-20(19)17-21/h2-6,8-11,13-14,17,22-23H,7,12,15-16,26-27H2,1H3,(H,28,30)/p+2/t22-,23-/m0/s1 C12062 cpd08852 MNXM80718 Resorcinol monoacetate Resorcinol monoacetate C8H8O3 152 ModelSEED 0 1 0 null 0 -86.83 0.959344 null null null CC(=O)Oc1cccc(c1)O ZZPKZRHERLGEKA-UHFFFAOYSA-N 29672 InChI=1S/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/h2-5,10H,1H3 C12064 cpd08853 MNXM87192 Tiamulin Tiamulin C28H48NO4S 494 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C=C[C@]1(C)C[C@@H](OC(=O)CSCC[NH+](CC)CC)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3 UURAUHCOJAIIRQ-QGLSALSOSA-O 44137;29695 InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/p+1/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1 C12065 cpd08854 MNXM88670 Valnemulin Valnemulin C31H53N2O5S 565 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C=C[C@]1(C)C[C@@H](OC(=O)CSC(CNC(=O)[CH](C(C)C)[NH3+])(C)C)[C@]2(C)[CH](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3 LLYYNOVSVPBRGV-NFQTWZMKSA-O 29705 InChI=1S/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)/p+1/t19?,20-,22+,24?,25-,26-,29+,30-,31-/m0/s1 C12066 cpd08855 MNXM34988 2-Deoxy-2-dimethylamino-alpha-D-Glucose 2-Deoxy-2-dimethylamino-alpha-D-Glucose C8H18NO5 208 ModelSEED 1 1 0 null 0 -168.58 1.91263 null null null OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)[NH+](C)C UNIOAPGQAGSMOR-PVFLNQBWSA-O 29711 InChI=1S/C8H17NO5/c1-9(2)5-7(12)6(11)4(3-10)14-8(5)13/h4-8,10-13H,3H2,1-2H3/p+1/t4-,5-,6-,7-,8+/m1/s1 C12067 cpd08856 MNXM54817 GE2270A GE2270A C56H55N15O10S6 1289 ModelSEED 0 1 0 null 0 17.9 10.4619 null null null COCc1sc2nc1C(=O)NCC(=O)N[CH](c1scc(n1)c1scc(n1)c1c(c3nc(C(=O)N[CH](c4nc(C(=O)N[CH]2C(C)C)c(C)s4)CC(=O)NC)cs3)ccc(n1)c1scc(n1)C1=N[CH](CO1)C(=O)N1CCC[CH]1C(=O)N)[CH](c1ccccc1)O JMDULECOHIXMNX-VSZBTWEISA-N 29584;42746 InChI=1S/C56H55N15O10S6/c1-24(2)39-55-70-42(36(87-55)19-80-5)47(77)59-17-38(73)67-43(44(74)26-10-7-6-8-11-26)54-66-34(23-85-54)52-63-31(20-83-52)41-27(50-64-32(21-82-50)46(76)61-29(16-37(72)58-4)53-69-40(25(3)86-53)48(78)68-39)13-14-28(60-41)51-65-33(22-84-51)49-62-30(18-81-49)56(79)71-15-9-12-35(71)45(57)75/h6-8,10-11,13-14,20-24,29-30,35,39,43-44,74H,9,12,15-19H2,1-5H3,(H2,57,75)(H,58,72)(H,59,77)(H,61,76)(H,67,73)(H,68,78)/t29-,30-,35-,39-,43-,44+/m0/s1 C12068 cpd08857 MNXM723403 3-Hydroxypropenoate 3-Hydroxypropenoate C3H3O3 87 ModelSEED -1 1 0 null 0 -100.55 0.565732 null null null O=CCC(=O)[O-] ZJKIBABOSPFBNO-OWOJBTEDSA-M 29480 InChI=1S/C3H4O3/c4-2-1-3(5)6/h1-2,4H,(H,5,6)/p-1/b2-1+ C12069 CPD-1135 cpd08858 MNXM79702 Pulvomycin Pulvomycin C47H66O13 838 ModelSEED 0 1 0 null 0 -177.89 5.61666 null null null CO[C@H]1[C@H](O[CH]([CH](/C=C/C=C/C=C/C(=O)[CH]([CH]([CH]([CH]2C/C=C/C=C/CCC(=O)C(=O)/C(=C/C=C/C(=C/[CH](/C(=C\CC(=O)O2)/C)O)/C)/C)C)O)C)O)C)O[C@@H]([C@@H]([C@@H]1O)OC)C FXSFWUNCIOIMAC-YHQXOMPPSA-N 29668 InChI=1S/C47H66O13/c1-29-20-19-21-31(3)42(53)38(50)24-17-11-10-12-18-25-40(60-41(52)27-26-30(2)39(51)28-29)33(5)43(54)32(4)36(48)22-15-13-14-16-23-37(49)34(6)58-47-46(57-9)44(55)45(56-8)35(7)59-47/h10-24,26,28,32-35,37-40,43-47,49-51,54-55H,25,27H2,1-9H3/b11-10+,14-13+,18-12+,20-19+,22-15+,23-16+,24-17+,29-28+,30-26-,31-21+/t32?,33?,34?,35-,37?,38?,39?,40?,43?,44+,45+,46-,47-/m1/s1 C12070 cpd08859 MNXM54764 Gardneral Gardneral C20H22N2O2 322 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[CH]1[C@@H]2Cc3c([C@H]4N2C/C(=C/C)/[C@@H]1C4)[nH]c1c3ccc(c1)OC FYFYFFSSNSDDOY-DINRHSDHSA-N 29586 InChI=1S/C20H22N2O2/c1-3-11-9-22-18-8-15-13-5-4-12(24-2)6-17(13)21-20(15)19(22)7-14(11)16(18)10-23/h3-6,10,14,16,18-19,21H,7-9H2,1-2H3/b11-3-/t14-,16?,18-,19-/m0/s1 C12072 cpd08860 MNXM33145 11-Methoxy-vinorine 11-Methoxy-vinorine C22H24N2O3 364 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C\1/CN2[C@@H]3[CH]4[C@H]1C[C@H]2C1=Nc2c([C@]1([C@@H]4OC(=O)C)C3)ccc(c2)OC CJRRQMKNRICNIF-NYDYYXIISA-N 29462 InChI=1S/C22H24N2O3/c1-4-12-10-24-17-8-14(12)19-18(24)9-22(21(19)27-11(2)25)15-6-5-13(26-3)7-16(15)23-20(17)22/h4-7,14,17-19,21H,8-10H2,1-3H3/b12-4-/t14-,17-,18-,19?,21+,22+/m0/s1 C12073 cpd08861 MNXM84019 NSC72114 NSC72114 C20H25N2O 309 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C/C=C\1/C[NH+]2[C@@H]3[CH]4[C@H]1C[C@H]2[C@H]1[C@@]([C@@H]4O)(C3)c2c(N1C)cccc2 VBEQZFNVRMPLSM-DTIPLSSUSA-O 29691 InChI=1S/C20H24N2O/c1-3-11-10-22-15-8-12(11)17-16(22)9-20(19(17)23)13-6-4-5-7-14(13)21(2)18(15)20/h3-7,12,15-19,23H,8-10H2,1-2H3/p+1/b11-3-/t12-,15-,16-,17?,18-,19+,20+/m0/s1 C12075 cpd08862 MNXM49072 Deoxyanisatin Deoxyanisatin C15H20O7 312 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1O[C@H]2C[C@@]3(C1)[C@H](C)C[C@H]([C@@]3([C@@]1([C@@]2(C)O)COC1=O)O)O LHLMFHLJVCWKPV-RHVHFUDDSA-N 29573 InChI=1S/C15H20O7/c1-7-3-8(16)15(20)13(7)4-9(22-10(17)5-13)12(2,19)14(15)6-21-11(14)18/h7-9,16,19-20H,3-6H2,1-2H3/t7-,8-,9-,12+,13-,14+,15-/m1/s1 C12076 cpd08863 MNXM12583 NSC 148945 NSC 148945 C20H29O2 301 ModelSEED -1 1 0 null 0 -15.74 4.09236 null null null CC(C1=CC2=C(CC1)[C@@]1(C)CCC[C@@]([C@@H]1CC2)(C)C(=O)[O-])C MLBYBBUZURKHAW-MISYRCLQSA-M 29660 InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-13,17H,5-11H2,1-4H3,(H,21,22)/p-1/t17-,19-,20-/m1/s1 C12077 CPD-8717 cpd08864 MNXM6233 Dehydroabietate Dehydroabietate C20H27O2 299 ModelSEED -1 1 0 null 0 -35.56 3.66994 null null null [O-]C(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C NFWKVWVWBFBAOV-MISYRCLQSA-M HMDB61925 29571;58621 InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/p-1/t17-,19-,20-/m1/s1 C12078 CPD-8725 cpd08865 MNXM491224 alpha-Arbutin alpha-Arbutin C12H16O7 272 ModelSEED 0 1 0 null 0 -207.86 1.80709 null null null OC[C@H]1O[C@H](Oc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O BJRNKVDFDLYUGJ-ZIQFBCGOSA-N 29710 InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12+/m1/s1 C12079 cpd08866 MNXM80698 Resistomycin Resistomycin C22H16O6 376 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc(O)c2c3c1C(=O)C(c1c3c3c(C2=O)c(O)cc(c3c(c1)O)C)(C)C ABLACSIRCKEUOB-UHFFFAOYSA-L 29671 InChI=1S/C22H16O6/c1-7-4-9(23)15-18-13(7)10(24)5-8-14(18)19-16(20(15)27)11(25)6-12(26)17(19)21(28)22(8,2)3/h4-6,23-26H,1-3H3/p-2 C12080 cpd08867 MNXM82519 Soyasaponin II Soyasaponin II C47H75O17 911 ModelSEED -1 1 0 null 0 -522.6 13.5231 null null null OC[C@@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C[C@H]1O)(C)C)C)C)C)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O IBZLICPLPYSFNZ-IVWMTKFPSA-M HMDB34650 29679 InChI=1S/C47H76O17/c1-21-29(51)31(53)34(56)39(60-21)63-36-30(52)24(49)19-59-40(36)64-37-33(55)32(54)35(38(57)58)62-41(37)61-28-12-13-44(5)25(45(28,6)20-48)11-14-47(8)26(44)10-9-22-23-17-42(2,3)18-27(50)43(23,4)15-16-46(22,47)7/h9,21,23-37,39-41,48-56H,10-20H2,1-8H3,(H,57,58)/p-1/t21-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32-,33-,34+,35-,36+,37+,39-,40-,41+,43+,44-,45+,46+,47+/m0/s1 C12081 cpd08868 MNXM15934 beta-Fabatriose beta-Fabatriose C18H29O16 501 ModelSEED -1 1 0 null 0 -542.23 4.45014 null null null OC[C@H]1O[C@@H](O[C@H]2[C@H](O)O[C@@H]([C@H]([C@@H]2O)O)C(=O)[O-])[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NDHWVPLSWYRBNC-HNQAFTETSA-M 29712 InChI=1S/C18H30O16/c1-3-5(20)7(22)11(26)17(30-3)34-14-8(23)6(21)4(2-19)31-18(14)33-13-10(25)9(24)12(15(27)28)32-16(13)29/h3-14,16-26,29H,2H2,1H3,(H,27,28)/p-1/t3-,4+,5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,16+,17-,18-/m0/s1 C12082 cpd08869 MNXM4185 (5Z,7E,9E,14Z,17Z)-Eicosapentaenoate (5Z,7E,9E,14Z,17Z)-Eicosapentaenoate C20H29O2 301 ModelSEED -1 1 0 null 0 44.57 2.66011 null null null CC/C=C\C/C=C\CCC/C=C/C=C/C=C\CCCC(=O)[O-] XGTCGDUVXWLURC-FZNBEQTOSA-M 29457;60025 InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,11-16H,2,5,8-10,17-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,12-11+,14-13+,16-15- C12083 5Z7E9E14Z17Z-EICOSAPENTAENOATE cpd08870 MNXM16365 Bis-noryangonin Bis-noryangonin C13H9O4 229 ModelSEED -1 1 0 null 0 -61.77 2.22746 null null null Oc1ccc(cc1)/C=C/c1cc(O)cc(=O)o1 ORVQWHLMVLOZPX-ZZXKWVIFSA-N 29547 InChI=1S/C13H10O4/c14-10-4-1-9(2-5-10)3-6-12-7-11(15)8-13(16)17-12/h1-8,14-15H/b6-3+ C12085 CPD-6956 cpd08871 MNXM12564 p-Coumaroyltriacetic acid lactone p-Coumaroyltriacetic acid lactone C15H11O5 271 ModelSEED -1 1 0 null 0 -85.28 2.07284 null null null O=C(Cc1cc(O)cc(=O)o1)/C=C/c1ccc(cc1)O ZUILKEWVWUKSAO-ZZXKWVIFSA-N 78023;29738 InChI=1S/C15H12O5/c16-11-4-1-10(2-5-11)3-6-12(17)7-14-8-13(18)9-15(19)20-14/h1-6,8-9,16,18H,7H2/b6-3+ C12087 CPD-6955 cpd08872 MNXM10194 p-Hydroxybenzalacetone p-Hydroxybenzalacetone C10H10O2 162 ModelSEED 0 1 0 null 0 -20.7 1.11448 null null null CC(=O)/C=C/c1ccc(cc1)O OCNIKEFATSKIBE-NSCUHMNNSA-N 68636 InChI=1S/C10H10O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h2-7,12H,1H3/b3-2+ C12088 CPD-8636 cpd08873 MNXM64092 NAC-Diketide NAC-Diketide C15H17NO4S 307 ModelSEED 0 1 0 null 0 -78.97 1.64781 null null null O=C(CC(=O)SCCNC(=O)C)/C=C/c1ccc(cc1)O LZTXIEWMBZRCDP-QPJJXVBHSA-N 29646 InChI=1S/C15H17NO4S/c1-11(17)16-8-9-21-15(20)10-14(19)7-4-12-2-5-13(18)6-3-12/h2-7,18H,8-10H2,1H3,(H,16,17)/b7-4+ C12089 cpd08874 MNXM61930 Methylstyrylpyron Methylstyrylpyron C14H11O4 243 ModelSEED -1 1 0 null 0 -62.18 2.31757 null null null Oc1ccc(cc1)/C=C/c1cc(O)c(c(=O)o1)C DDJMTYQKHHPPOP-QPJJXVBHSA-M 29629 InChI=1S/C14H12O4/c1-9-13(16)8-12(18-14(9)17)7-4-10-2-5-11(15)6-3-10/h2-8,15-16H,1H3/p-1/b7-4+ C12090 cpd08875 MNXM46134 Cerberoside Cerberoside C42H66O18 858 ModelSEED 0 1 0 null 0 -529.64 10.9572 null null null CO[C@H]1[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O)C BUIHFVGILGODGJ-HWLGOSDTSA-N InChI=1S/C42H65O18/c1-18-28(45)35(53-4)36(60-38-34(51)32(49)30(47)26(59-38)17-55-37-33(50)31(48)29(46)25(15-43)58-37)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,16,18,20-26,28-39,43,45-52H,5-12,14-15,17H2,1-4H3/q-1/t18-,20+,21-,22-,23-,24+,25+,26+,28-,29+,30+,31-,32-,33+,34+,35+,36-,37+,38-,39-,40-,41+,42-/m0/s1 C12091 cpd08876 MNXM3070 N-Methylanthraniloyl-CoA N-Methylanthraniloyl-CoA C29H40N8O17P3S 897 ModelSEED -3 1 0 null 0 -743.26 3.81972 null null null CNc1ccccc1C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O DYCZFHXLKCLDQL-SXQYHYLKSA-J 30305;12607;29645;58630 InChI=1S/C29H43N8O17P3S/c1-29(2,23(40)26(41)33-9-8-19(38)32-10-11-58-28(42)16-6-4-5-7-17(16)31-3)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(30)34-14-35-25(20)37/h4-7,14-15,18,21-23,27,31,39-40H,8-13H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/p-4/t18-,21-,22-,23+,27-/m1/s1 C12092 N-METHYLANTHRANILOYL-COA cpd08877 MNXM2452 1,3-Dihydroxy-N-methylacridone 1,3-Dihydroxy-N-methylacridone C14H11NO3 241 ModelSEED 0 1 0 null 0 -27.19 2.79011 null null null O=c1cc(O)c2c(c1)n(C)c1c(c2O)cccc1 GDALETGZDYOOGB-UHFFFAOYSA-N 30306;11167;29459 InChI=1S/C14H11NO3/c1-15-10-5-3-2-4-9(10)14(18)13-11(15)6-8(16)7-12(13)17/h2-7,16-17H,1H3 C12093 13-DIHYDROXY-N-METHYLACRIDONE cpd08878 MNXM724520 Cyanidin 3-O-(6-O-p-coumaroyl)glucoside Cyanidin 3-O-(6-O-p-coumaroyl)glucoside C30H25O13 593 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(OC[C@H]1O[C@@H](Oc2cc3c(oc2c2ccc(c(c2)O)O)cc(cc3=O)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(cc1)O QAOBEOXFSUJDJL-SHPGVJHPSA-M 131451;29560 InChI=1S/C30H26O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-26(37)27(38)28(39)30(43-24)42-23-12-18-20(34)10-17(32)11-22(18)41-29(23)15-4-7-19(33)21(35)9-15/h1-12,24,26-28,30,37-39H,13H2,(H4-,31,32,33,34,35,36)/p-1/t24-,26-,27+,28-,30-/m1/s1 C12095 CPD-16541 cpd08879 MNXM3712 Shisonin Shisonin C36H35O18 755 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc(=O)cc3c2cc(O[C@@H]2O[C@H](COC(=O)/C=C/c4ccc(cc4)O)[C@H]([C@@H]([C@H]2O)O)O)c(o3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O YPXWWSJGANMFFQ-AQAMAIGXSA-N 29561 InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-4-7-20(40)21(41)9-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-3-15-1-5-17(38)6-2-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 C12096 CPD-7714 cpd08880 MNXM42178 Ansatrienin A Ansatrienin A C36H48N2O8 636 ModelSEED 0 1 0 null 0 -96.8 3.2192 null null null CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@H](NC(=O)C2CCCCC2)C)[C@H](C)[C@H](/C(=C\CCC2=CC(=O)C=C(NC(=O)C1)C2=O)/C)O WWUVMHRJRCRFSL-UOZMSBJPSA-N 29516 InChI=1S/C36H48N2O8/c1-23-14-13-17-27-20-28(39)21-30(34(27)42)38-32(40)22-29(45-4)18-11-6-5-7-12-19-31(24(2)33(23)41)46-36(44)25(3)37-35(43)26-15-9-8-10-16-26/h5-7,11-12,14,18,20-21,24-26,29,31,33,41H,8-10,13,15-17,19,22H2,1-4H3,(H,37,43)(H,38,40)/b6-5+,12-7+,18-11+,23-14-/t24-,25+,29-,31-,33-/m0/s1 C12098 cpd08881 MNXM42898 Asukamycin Asukamycin C31H34N2O7 546 ModelSEED 0 1 0 null 0 -18.65 4.93919 null null null O=C(NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H]2[C@@H](C1=O)O2)/C=C/C=C/C=C/C1CCCCC1 SSHVAUUEPNULMP-JHWDTTIQSA-N 73481;29521 InChI=1S/C31H34N2O7/c34-23-17-18-24(35)27(23)33-26(37)16-10-3-4-11-19-31(39)20-22(28(38)29-30(31)40-29)32-25(36)15-9-2-1-6-12-21-13-7-5-8-14-21/h1-4,6,9-12,15-16,19-21,29-30,34,39H,5,7-8,13-14,17-18H2,(H,32,36)(H,33,37)/b2-1+,4-3+,12-6+,15-9+,16-10+,19-11+/t29-,30-,31+/m1/s1 C12099 CPD-18764 cpd08882 MNXM65542 Cyclohexaneundecanoic acid Cyclohexaneundecanoic acid C17H31O2 267 ModelSEED -1 1 0 null 0 -46.16 1.53463 null null null [O-]C(=O)CCCCCCCCCCC1CCCCC1 WFTPSUGFEZHCGU-UHFFFAOYSA-M HMDB30997 29736 InChI=1S/C17H32O2/c18-17(19)15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16/h16H,1-15H2,(H,18,19)/p-1 C12100 cpd08883 MNXM32750 1-Cyclohexenecarboxylic acid 1-Cyclohexenecarboxylic acid C7H9O2 125 ModelSEED -1 1 0 null 0 -51.77 1.12381 null null null [O-]C(=O)C1=CCCCC1 NMEZJSDUZQOPFE-UHFFFAOYSA-M 29565 InChI=1S/C7H10O2/c8-7(9)6-4-2-1-3-5-6/h4H,1-3,5H2,(H,8,9)/p-1 C12101 cpd08884 MNXM57258 FK520 FK520 C43H69NO12 791 ModelSEED 0 1 0 null 0 -253.34 3.55111 null null null CC[C@@H]1/C=C(\C)/C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@@H](C[C@@H]2OC)C)C(=O)C(=O)N2[C@H](C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]1CC[C@H]([C@@H](C1)OC)O)/C)CCCC2 ZDQSOHOQTUFQEM-NURRSENYSA-N 29582;94818 InChI=1S/C43H69NO12/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-12-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h18,20,25,27-33,35-39,45-46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37-,38+,39+,43+/m0/s1 C12102 CPD-18261 cpd08885 MNXM725092 omega-Cycloheptylundecanoic acid omega-Cycloheptylundecanoic acid C18H33O2 281 ModelSEED -1 1 0 null 0 -42.98 1.73959 null null null [O-]C(=O)CCCCCCCCCCC1CCCCCC1 OMZUUGOYASJZKP-UHFFFAOYSA-M 29735 InChI=1S/C18H34O2/c19-18(20)16-12-6-4-2-1-3-5-9-13-17-14-10-7-8-11-15-17/h17H,1-16H2,(H,19,20)/p-1 C12103 cpd08886 MNXM48118 Cycloheptanoic acid Cycloheptanoic acid C8H13O2 141 ModelSEED -1 1 0 null 0 -59.18 1.50177 null null null [O-]C(=O)C1CCCCCC1 VZFUCHSFHOYXIS-UHFFFAOYSA-M 29564 InChI=1S/C8H14O2/c9-8(10)7-5-3-1-2-4-6-7/h7H,1-6H2,(H,9,10)/p-1 C12104 cpd08887 MNXM87096 Thiotropocin Thiotropocin C8H3O3S2 211 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Oc1cccc(=S)c2c1c(=O)os2 DQGOJKVIMNNGAH-UHFFFAOYSA-N 29694 InChI=1S/C8H4O3S2/c9-4-2-1-3-5(12)7-6(4)8(10)11-13-7/h1-3,9H C12105 cpd08888 MNXM5495 AminoDAHP AminoDAHP C7H13NO9P 286 ModelSEED -1 1 0 null 0 -433.81 0.668526 null null null O[C@@H]([C@H]([C@@H](CC(=O)C(=O)[O-])[NH3+])O)COP(=O)([O-])[O-] ZGCVXINXGQLNFK-UHFFFAOYSA-L 29512 InChI=1S/C7H14NO9P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,10-11H,1-2,8H2,(H,12,13)(H2,14,15,16)/p-2 C12106 CPD-10228 cpd08889 MNXM6786 AHBA AHBA C7H6NO3 152 ModelSEED -1 1 0 null 0 -88.47 1.12185 null null null Nc1cc(O)cc(c1)C(=O)[O-] QPEJHSFTZVMSJH-UHFFFAOYSA-M 29507;71959 InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)/p-1 C12107 CPD-10231 cpd08890 MNXM5553 AminoDHS AminoDHS C7H9NO4 171 ModelSEED 0 1 0 null 0 -131.03 0.920219 null null null O=C1C=C(C[C@H]([C@@H]1O)[NH3+])C(=O)[O-] NTKDYXWKDJOXSZ-XINAWCOVSA-N 29514;71963 InChI=1S/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/t4-,6+/m1/s1 C12108 CPD-10230 cpd08891 MNXM5552 AminoDHQ AminoDHQ C7H11NO5 189 ModelSEED 0 1 0 null 0 -179.24 0.89809 null null null O=C1C[C@](O)(C[C@H]([C@@H]1O)[NH3+])C(=O)[O-] WEKGHNWYEFXAQP-SYTVJDICSA-N 29513 InChI=1S/C7H11NO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,10,13H,1-2,8H2,(H,11,12)/t3-,5+,7-/m1/s1 C12109 CPD-10229 cpd08892 MNXM54079 Gabaculine Gabaculine C7H9NO2 139 ModelSEED 0 1 0 null 0 -50.62 1.13809 null null null [O-]C(=O)C1=CC=C[CH](C1)[NH3+] ZCGFCFMGAXXBTD-ZCFIWIBFSA-N 29585;42790 InChI=1S/C7H11NO2/c8-6-3-1-2-5(4-6)7(9)10/h4,6H,1-3,8H2,(H,9,10)/t6-/m1/s1 C12110 CPD0-1467 cpd08893 MNXM724935 Manumycin Manumycin C31H38N2O7 550 ModelSEED 0 1 0 null 0 -59.03 4.07349 null null null CCCC[C@H](/C=C(/C=C(/C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H]2[C@@H](C1=O)O2)\C)\C)C TWWQHCKLTXDWBD-MVTGTTCWSA-N 29623 InChI=1S/C31H38N2O7/c1-5-6-11-19(2)16-20(3)17-21(4)30(38)32-22-18-31(39,29-28(40-29)27(22)37)15-10-8-7-9-12-25(36)33-26-23(34)13-14-24(26)35/h7-10,12,15-19,28-29,34,39H,5-6,11,13-14H2,1-4H3,(H,32,38)(H,33,36)/b8-7+,12-9+,15-10+,20-16+,21-17+/t19-,28-,29-,31+/m1/s1 C12111 CPD-18768 cpd08894 MNXM22422 Valimon Valimon C20H36NO13 498 ModelSEED 1 1 0 null 0 -414.39 3.63358 null null null OC[C@H]1C[C@H]([NH2+][C@H]2C=C(CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O JARYYMUOCXVXNK-CSLFJTBJSA-O HMDB36592 29703;90869 InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/p+1/t7-,8+,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20+/m1/s1 C12112 VALIDAMYCIN-A cpd08895 MNXM88669 Valiolone Valiolone C7H12O6 192 ModelSEED 0 1 0 null 0 -211.11 1.07107 null null null OC[C@@]1(O)CC(=O)[C@@H]([C@H]([C@@H]1O)O)O JCZFNXYQGNLHDQ-VZFHVOOUSA-N 29704 InChI=1S/C7H12O6/c8-2-7(13)1-3(9)4(10)5(11)6(7)12/h4-6,8,10-13H,1-2H2/t4-,5+,6-,7-/m0/s1 C12113 CPD-18781 cpd08896 MNXM37496 4-Hydroxy-3-nitrosobenzamide 4-Hydroxy-3-nitrosobenzamide C7H5N2O3 165 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=Nc1cc(ccc1[O-])C(=O)N GUWUNALKOAAXJC-UHFFFAOYSA-M 29487 InChI=1S/C7H6N2O3/c8-7(11)4-1-2-6(10)5(3-4)9-12/h1-3,10H,(H2,8,11)/p-1 C12114 cpd08897 MNXM5513 3,4-AHBA 3,4-AHBA C7H6NO3 152 ModelSEED -1 1 0 null 0 -88.47 1.12185 null null null [O-]C(=O)c1ccc(c(c1)N)O MRBKRZAPGUCWOS-UHFFFAOYSA-M 29476;491503;60005 InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)/p-1 C12115 CPD-14873 cpd08898 MNXM52583 Esmeraldic acid Esmeraldic acid C30H20N4O5 516 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1cc2c(c3c1nc1cccc(c1n3)[CH](O)C)[CH](C)c1c3n2c2cccc(c2[nH]c3ccc1)C(=O)[O-] WTSDJSFJEHPIOD-UHFFFAOYSA-L 29580 InChI=1S/C30H22N4O5/c1-13-15-6-3-10-20-28(15)34(21-11-5-8-17(29(36)37)25(21)32-20)22-12-18(30(38)39)26-27(23(13)22)33-24-16(14(2)35)7-4-9-19(24)31-26/h3-14,32,35H,1-2H3,(H,36,37)(H,38,39)/p-2 C12116 cpd08899 MNXM81500 Saphenic acid Saphenic acid C15H11N2O3 267 ModelSEED -1 1 0 null 0 -47.77 2.92536 null null null C[C@H](c1cccc2c1nc1cccc(c1n2)C(=O)[O-])O OWDPOEGUZYTAJW-UHFFFAOYSA-M 29676 InChI=1S/C15H12N2O3/c1-8(18)9-4-2-6-11-13(9)16-12-7-3-5-10(15(19)20)14(12)17-11/h2-8,18H,1H3,(H,19,20)/p-1 C12117 cpd08900 MNXM81501 Saphenic acid methyl ester Saphenic acid methyl ester C16H14N2O3 282 ModelSEED 0 1 0 null 0 -43.62 2.95958 null null null COC(=O)c1cccc2c1nc1cccc(c1n2)[CH](O)C CMJFOBNRYRSQGE-UHFFFAOYSA-N 29677 InChI=1S/C16H14N2O3/c1-9(19)10-5-3-7-12-14(10)17-13-8-4-6-11(15(13)18-12)16(20)21-2/h3-9,19H,1-2H3 C12118 cpd08901 MNXM74890 Phenazine-1,6-dicarboxylate Phenazine-1,6-dicarboxylate C14H6N2O4 266 ModelSEED -2 1 0 null 0 -92.35 2.95234 null null null [O-]C(=O)c1cccc2c1nc1cccc(c1n2)C(=O)[O-] MJALVONLCNWZHK-UHFFFAOYSA-L 131980;70231;29663 InChI=1S/C14H8N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-6H,(H,17,18)(H,19,20)/p-2 C12119 CPD-12872 cpd08902 MNXM38554 6-Acetophenazine-1-carboxylic acid 6-Acetophenazine-1-carboxylic acid C15H9N2O3 265 ModelSEED -1 1 0 null 0 -41.3 2.95358 null null null [O-]C(=O)c1cccc2c1nc1cccc(c1n2)C(=O)C VRKHKGIAJQUVOY-UHFFFAOYSA-M 29501 InChI=1S/C15H10N2O3/c1-8(18)9-4-2-6-11-13(9)16-12-7-3-5-10(15(19)20)14(12)17-11/h2-7H,1H3,(H,19,20)/p-1 C12120 cpd08903 MNXM38090 5-Deoxy-5-aminoshikimic acid 5-Deoxy-5-aminoshikimic acid C7H11NO4 173 ModelSEED 0 1 0 null 0 -136.04 0.932549 null null null O[C@H]1[C@H]([NH3+])CC(=C[C@H]1O)C(=O)[O-] GSAKPGCLECHWSP-PBXRRBTRSA-N 29490 InChI=1S/C7H11NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4-6,9-10H,1,8H2,(H,11,12)/t4-,5-,6+/m1/s1 C12121 cpd08904 MNXM60525 Luteoliflavan Luteoliflavan C15H14O5 274 ModelSEED 0 1 0 null 0 -118.46 2.40529 null null null Oc1cc2O[C@@H](CCc2c(c1)O)c1ccc(c(c1)O)O GWCPBEMISACTHQ-AWEZNQCLSA-N 29620;74923 InChI=1S/C15H14O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1,3,5-7,14,16-19H,2,4H2/t14-/m0/s1 C12122 cpd08905 MNXM6132 7,4'-Dihydroxyflavone 7,4'-Dihydroxyflavone C15H10O4 254 ModelSEED 0 1 0 null 0 -68.56 2.22009 null null null Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2)[O-] LCAWNFIFMLXZPQ-UHFFFAOYSA-M 29503;74906 InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H/p-1 C12123 cpd08906 MNXM7076 Apiforol Apiforol C15H14O5 274 ModelSEED 0 1 0 null 0 -118.82 2.25443 null null null Oc1ccc(cc1)[C@@H]1C[CH](O)c2c(O1)cc(cc2O)O RPKUCYSGAXIESU-ABLWVSNPSA-N HMDB37232 74812;29520 InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,12-13,16-19H,7H2/t12?,13-/m0/s1 C12124 CPD-11940 cpd08907 MNXM8758 Isoformononetin Isoformononetin C16H12O4 268 ModelSEED 0 1 0 null 0 -53.91 2.24933 null null null COc1ccc2c(c1)occ(c2=O)c1ccc(cc1)O LNIQZRIHAMVRJA-UHFFFAOYSA-N HMDB33994 29608;74940 InChI=1S/C16H12O4/c1-19-12-6-7-13-15(8-12)20-9-14(16(13)18)10-2-4-11(17)5-3-10/h2-9,17H,1H3 C12125 CPD-3343 cpd08908 MNXM616 Dihydroceramide Dihydroceramide C19H38NO3R 329 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCC[C@H]([C@@H](NC(=O)*)CO)O HMDB06752;HMDB04608 428126 31488 C12126 dhcrm_cho CPD3DJ-82 cpd08909 MNXM114386 (+)-Gallocatechin (+)-Gallocatechin C15H14O7 306 ModelSEED 0 1 0 null 0 -197.78 2.63744 null null null Oc1cc2O[C@H](c3cc(O)c(c(c3)O)O)[C@H](Cc2c(c1)O)O XMOCLSLCDHWDHP-SWLSCSKDSA-N HMDB38365 31018;68330 InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1 C12127 CPD-10358 cpd08910 MNXM6488 epi-Afzelechin epi-Afzelechin C15H14O5 274 ModelSEED 0 1 0 null 0 -118.82 2.25443 null null null Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C[C@H]1O)O RSYUFYQTACJFML-UKRRQHHQSA-N HMDB30822 31028 InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15-/m1/s1 C12128 CPD-10413 cpd08911 MNXM42081 Anemone purple anthocyanin 1 Anemone purple anthocyanin 1 C64H62O41 1486 ModelSEED -4 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)O)COC(=O)CC(=O)O[CH]([CH](C(=O)[O-])O)C(=O)[O-])Oc2cc3c(oc2c2ccc(c(c2)O[C@@H]2O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]2O)O)O)O)cc(cc3=O)O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(c(c3)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(c(c1)O)O KXTNSKPGQDSDFJ-COGXCMLNSA-K 31220 InChI=1S/C64H66O41/c65-18-35-42(76)47(81)56(102-39(73)10-4-22-2-7-27(67)31(71)12-22)64(99-35)105-57-48(82)44(78)37(20-94-40(74)17-41(75)103-55(60(91)92)52(86)58(87)88)101-63(57)98-34-16-25-29(69)14-24(95-61-50(84)45(79)43(77)36(100-61)19-93-38(72)9-3-21-1-6-26(66)30(70)11-21)15-32(25)96-53(34)23-5-8-28(68)33(13-23)97-62-51(85)46(80)49(83)54(104-62)59(89)90/h1-16,35-37,42-52,54-57,61-65,76-86H,17-20H2,(H8-,66,67,68,69,70,71,72,73,87,88,89,90,91,92)/p-3/t35-,36-,37-,42-,43-,44+,45+,46+,47+,48+,49+,50-,51-,52?,54+,55?,56-,57-,61-,62-,63-,64+/m1/s1 C12129 cpd08912 MNXM42077 Anemone blue anthocyanin 1 Anemone blue anthocyanin 1 C57H58O34 1286 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc3c(oc2c2cc(O)c(c(c2)O[C@@H]2O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]2O)O)O)O)cc(cc3=O)O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(c(c3)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O DMJFLJSLHRVCBA-YGQRQUBESA-M 31216 InChI=1S/C57H60O34/c58-16-33-40(70)45(75)52(91-57-51(44(74)39(69)34(17-59)87-57)89-37(67)8-4-20-2-6-25(61)28(64)10-20)56(86-33)85-32-15-23-26(62)13-22(82-54-47(77)42(72)41(71)35(88-54)18-81-36(66)7-3-19-1-5-24(60)27(63)9-19)14-30(23)83-49(32)21-11-29(65)38(68)31(12-21)84-55-48(78)43(73)46(76)50(90-55)53(79)80/h1-15,33-35,39-48,50-52,54-59,69-78H,16-18H2,(H7-,60,61,62,63,64,65,66,67,68,79,80)/p-1/t33-,34-,35-,39-,40+,41-,42+,43+,44+,45+,46+,47-,48-,50+,51-,52-,54-,55-,56-,57+/m1/s1 C12130 cpd08913 MNXM42078 Anemone blue anthocyanin 2 Anemone blue anthocyanin 2 C60H59O37 1371 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)O)COC(=O)CC(=O)[O-])Oc2cc3c(oc2c2cc(O)c(c(c2)O[C@@H]2O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]2O)O)O)O)cc(cc3=O)O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(c(c3)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(c(c1)O)O RXADHNKAOTUHDK-ORUAOTANSA-L 31217 InChI=1S/C60H62O37/c61-17-34-42(74)47(79)54(95-39(71)8-4-21-2-6-26(63)29(66)10-21)60(92-34)97-55-48(80)44(76)36(19-87-40(72)16-37(68)69)94-59(55)91-33-15-24-27(64)13-23(88-57-50(82)45(77)43(75)35(93-57)18-86-38(70)7-3-20-1-5-25(62)28(65)9-20)14-31(24)89-52(33)22-11-30(67)41(73)32(12-22)90-58-51(83)46(78)49(81)53(96-58)56(84)85/h1-15,34-36,42-51,53-55,57-61,74-83H,16-19H2,(H8-,62,63,64,65,66,67,68,69,70,71,73,84,85)/p-2/t34-,35-,36-,42-,43-,44+,45+,46+,47+,48+,49+,50-,51-,53+,54-,55-,57-,58-,59-,60+/m1/s1 C12131 cpd08914 MNXM42079 Anemone blue anthocyanin 3 Anemone blue anthocyanin 3 C64H62O42 1502 ModelSEED -4 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)O)COC(=O)CC(=O)O[CH]([CH](C(=O)[O-])O)C(=O)[O-])Oc2cc3c(oc2c2cc(O)c(c(c2)O[C@@H]2O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]2O)O)O)O)cc(cc3=O)O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(c(c3)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(c(c1)O)O DNKBHPVEIROVRU-GWHBACHDSA-K 31218 InChI=1S/C64H66O42/c65-17-34-42(77)47(82)56(103-38(73)8-4-21-2-6-26(67)29(70)10-21)64(100-34)106-57-48(83)44(79)36(19-95-39(74)16-40(75)104-55(60(92)93)52(87)58(88)89)102-63(57)99-33-15-24-27(68)13-23(96-61-50(85)45(80)43(78)35(101-61)18-94-37(72)7-3-20-1-5-25(66)28(69)9-20)14-31(24)97-53(33)22-11-30(71)41(76)32(12-22)98-62-51(86)46(81)49(84)54(105-62)59(90)91/h1-15,34-36,42-52,54-57,61-65,77-87H,16-19H2,(H9-,66,67,68,69,70,71,72,73,76,88,89,90,91,92,93)/p-3/t34-,35-,36-,42-,43-,44+,45+,46+,47+,48+,49+,50-,51-,52?,54+,55?,56-,57-,61-,62-,63-,64+/m1/s1 C12132 cpd08915 MNXM42080 Anemone blue anthocyanin 4 Anemone blue anthocyanin 4 C58H55O36 1327 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)O)COC(=O)CC(=O)O[CH]([CH](C(=O)[O-])O)C(=O)[O-])Oc2cc3c(oc2c2cc(O)c(c(c2)O)O)cc(cc3=O)O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(c(c3)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(c(c1)O)O QSILDJSBWRMWKU-HFDUDUOVSA-L 31219 InChI=1S/C58H58O36/c59-17-34-42(72)46(76)52(92-38(68)8-4-21-2-6-26(61)29(64)10-21)58(89-34)94-53-47(77)44(74)36(19-85-39(69)16-40(70)93-51(55(82)83)49(79)54(80)81)91-57(53)88-33-15-24-27(62)13-23(14-32(24)87-50(33)22-11-30(65)41(71)31(66)12-22)86-56-48(78)45(75)43(73)35(90-56)18-84-37(67)7-3-20-1-5-25(60)28(63)9-20/h1-15,34-36,42-49,51-53,56-59,72-79H,16-19H2,(H9-,60,61,62,63,64,65,66,67,68,71,80,81,82,83)/p-2/t34-,35-,36-,42-,43-,44+,45+,46+,47+,48-,49?,51?,52-,53-,56-,57-,58+/m1/s1 C12133 cpd08916 MNXM101549 2'-Hydroxygenistein 2'-Hydroxygenistein C15H10O6 286 ModelSEED 0 1 0 null 0 -147.52 2.49055 null null null Oc1ccc(c(c1)O)c1coc2c(c1=O)c(O)cc(c2)[O-] GSSOWCUOWLMMRJ-UHFFFAOYSA-M HMDB34014 70031;31065 InChI=1S/C15H10O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-6,16-19H/p-1 C12134 CPD-6641 cpd08917 MNXM6661 Dehydroferreirin Dehydroferreirin C16H12O6 300 ModelSEED 0 1 0 null 0 -132.87 2.50401 null null null COc1ccc(c(c1)O)c1coc2c(c1=O)c(O)cc(c2)[O-] OZEVXMDBOINMTC-UHFFFAOYSA-M 31064 InChI=1S/C16H12O6/c1-21-9-2-3-10(12(18)6-9)11-7-22-14-5-8(17)4-13(19)15(14)16(11)20/h2-7,17-19H,1H3/p-1 C12135 cpd08918 MNXM6489 (-)-Epigallocatechin (-)-Epigallocatechin C15H14O7 306 ModelSEED 0 1 0 null 0 -197.78 2.63744 null null null Oc1cc2O[C@H](c3cc(O)c(c(c3)O)O)[C@@H](Cc2c(c1)O)O XMOCLSLCDHWDHP-IUODEOHRSA-N HMDB38361 42255;31029;42251 InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1 C12136 CPD-10411 cpd08919 MNXM1584 Pelargonidin 3-glucoside Pelargonidin 3-glucoside C21H19O10 431 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc3c(oc2c2ccc(cc2)O)cc(cc3=O)O)[C@@H]([C@H]([C@@H]1O)O)O ABVCUBUIXWJYSE-GQUPQBGVSA-N 31967 InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/t16-,17-,18+,19-,21-/m1/s1 C12137 PELARGONIDIN-3-GLUCOSIDE-CMPD cpd08920 MNXM1474 Mirtillin Mirtillin C21H18O12 462 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(=[O+])cc3oc2c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O XENHPQQLDPAYIJ-PEVLUNPASA-M HMDB37997 31463 InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p-1/t15-,17-,18+,19-,21-/m1/s1 C12138 CPD-7117 cpd08921 MNXM12625 Petunidin 3-glucoside Petunidin 3-glucoside C22H21O12 477 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(=[O+])cc3oc2c2cc(O)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O CCQDWIRWKWIUKK-QKYBYQKWSA-N HMDB38097 31985 InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/t16-,18-,19+,20-,22-/m1/s1 C12139 cpd08922 MNXM8857 Enin Enin C23H23O12 491 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(=[O+])cc3oc2c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O PXUQTDZNOHRWLI-OXUVVOBNSA-M HMDB30777 31799 InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p-1/t17-,19-,20+,21-,23-/m1/s1 C12140 CPD-15196 cpd08923 MNXM12604 Peonidin-3-glucoside Peonidin-3-glucoside C22H21O11 461 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(=[O+])cc3oc2c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O ZZWPMFROUHHAKY-OUUKCGNVSA-N HMDB13689 74793;31977 InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/t17-,18-,19+,20-,22-/m1/s1 C12141 CPD-19094 cpd08924 MNXM2031 Vetispiradiene Vetispiradiene C15H24 204 ModelSEED 0 1 0 null 0 57.15 3.49534 null null null CC(=C)[C@@H]1CC[C@]2(C1)[C@H](C)CCC=C2C WEZDOYDDKIHCLM-RBSFLKMASA-N 46971;27285;32294 InChI=1S/C15H24/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15-/m1/s1 C12142 cpd08925 MNXM34870 AMAC AMAC C13H10N2O 210 ModelSEED 0 1 0 null 0 43.56 2.77298 null null null Nc1ccc2c(c1)c(=O)c1c([nH]2)cccc1 PIGCSKVALLVWKU-UHFFFAOYSA-N 31076 InChI=1S/C13H10N2O/c14-8-5-6-12-10(7-8)13(16)9-3-1-2-4-11(9)15-12/h1-7H,14H2,(H,15,16) C12143 cpd08926 MNXM914 psphings Phytosphingosine C18H40NO3 318 ModelSEED 1 1 0 null 0 -96.48 1.38376 null null null CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)[NH3+])O)O AERBNCYCJBRYDG-KSZLIROESA-O HMDB04610 428237 46961;26123;31999;64124 InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/p+1/t16-,17+,18-/m0/s1 C12144 psphings PHYTOSPINGOSINE cpd08927 MNXM731 pcer Ceramide II C19H38NO4R 345 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC[C@H]([C@H]([C@@H](NC(=O)*)CO)O)O 428204 31998;50933;84403 C12145 Phytoceramides cpd08928 MNXM1492 thrp L-Threonine phosphate C4H8NO6P 198 ModelSEED -2 1 0 null 0 -336.84 0.426069 null null null [O-]C(=O)[C@H]([C@H](OP(=O)([O-])[O-])C)[NH3+] USRGIUJOYOXOQJ-GBXIJSLDSA-L HMDB11185 37525;21967;31757;45955;58675 InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/p-2/t2-,3+/m1/s1 C12147 thrp L-THREONINE-O-3-PHOSPHATE cpd08929 MNXM82781 Stigmatellin Stigmatellin C30H42O7 514 ModelSEED 0 1 0 null 0 -80.61 3.22455 null null null C/C=C(/C=C/C=C/[C@@H]([C@H]([C@H]([C@H](CCc1oc2c(O)c(OC)cc(c2c(=O)c1C)OC)C)OC)C)OC)\C UZHDGDDPOPDJGM-CVOZLMQJSA-N 32155;45754 InChI=1S/C30H42O7/c1-10-18(2)13-11-12-14-22(33-6)21(5)29(36-9)19(3)15-16-23-20(4)27(31)26-24(34-7)17-25(35-8)28(32)30(26)37-23/h10-14,17,19,21-22,29,32H,15-16H2,1-9H3/b13-11+,14-12+,18-10+/t19-,21+,22-,29-/m0/s1 C12148 CPD0-1686 cpd08930 MNXM82782 Stigmatellin X Stigmatellin X C28H38O6 470 ModelSEED 0 1 0 null 0 -70.43 2.76374 null null null C/C=C(/C=C/C=C/[C@@H]([C@H]([C@H]([C@H](CCc1oc2cc([O-])cc(c2c(=O)c1C)O)C)OC)C)OC)\C BPELVOOPJCBAGM-GEJNJBTGSA-M 32156 InChI=1S/C28H38O6/c1-8-17(2)11-9-10-12-23(32-6)20(5)28(33-7)18(3)13-14-24-19(4)27(31)26-22(30)15-21(29)16-25(26)34-24/h8-12,15-16,18,20,23,28-30H,13-14H2,1-7H3/p-1/b11-9+,12-10+,17-8+/t18-,20+,23-,28-/m0/s1 C12149 cpd08931 MNXM82783 Stigmatellin Y Stigmatellin Y C29H40O6 484 ModelSEED 0 1 0 null 0 -55.78 2.93277 null null null CO[C@H]([C@@H]([C@H](/C=C/C=C/C(=C/C)/C)OC)C)[C@H](CCc1oc2cc([O-])cc(c2c(=O)c1C)OC)C BXPDHYNAAYOQOQ-XBBODHJJSA-M 32157 InChI=1S/C29H40O6/c1-9-18(2)12-10-11-13-23(32-6)21(5)29(34-8)19(3)14-15-24-20(4)28(31)27-25(33-7)16-22(30)17-26(27)35-24/h9-13,16-17,19,21,23,29-30H,14-15H2,1-8H3/p-1/b12-10+,13-11+,18-9+/t19-,21+,23-,29-/m0/s1 C12150 cpd08932 MNXM62713 Mycolactone Mycolactone C44H70O9 742 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C(=C\C=C\C(=C\[C@@H]([C@H](C[C@@H](O)C)O)O)\C)\C)/C=C/C(=O)O[C@H]1CCCC(=O)O[C@H](CC=C(C[C@@H]1C)C)[C@H](C/C(=C/[C@H]([C@@H](C[C@H](O)C)O)C)/C)C WKTLNJXZVDLRTJ-QRRXZRELSA-N 31871 InChI=1S/C44H70O9/c1-28(13-11-14-29(2)25-39(48)40(49)27-37(10)46)21-30(3)18-20-44(51)52-41-15-12-16-43(50)53-42(19-17-31(4)22-34(41)7)35(8)24-32(5)23-33(6)38(47)26-36(9)45/h11,13-14,17-18,20-21,23,25,33-42,45-49H,12,15-16,19,22,24,26-27H2,1-10H3/b14-11+,20-18+,28-13+,29-25+,30-21+,31-17+,32-23+/t33-,34+,35+,36-,37+,38-,39+,40+,41+,42-/m1/s1 C12151 cpd08933 MNXM64588 Niddamycin Niddamycin C39H64NO14 770 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=CC[C@H]1C[C@@H](C)C(=O)/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)[NH+](C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)O)OC(=O)C(C)C)OC)O)C REPPNUPKOJKPSP-ZZNWINOMSA-O 31908 InChI=1S/C39H63NO14/c1-21(2)37(46)54-36-25(6)50-30(20-39(36,7)47)52-33-24(5)51-38(32(45)31(33)40(8)9)53-34-26(16-17-41)18-22(3)27(42)15-13-11-12-14-23(4)49-29(44)19-28(43)35(34)48-10/h11-13,15,17,21-26,28,30-36,38,43,45,47H,14,16,18-20H2,1-10H3/p+1/b12-11+,15-13+/t22-,23-,24-,25+,26+,28-,30+,31-,32-,33-,34+,35+,36+,38+,39-/m1/s1 C12152 cpd08934 MNXM52393 Epothilone A Epothilone A C26H39NO6S 493 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1O[C@@H](C[C@@H]2O[C@@H]2CCC[C@@H]([C@@H]([C@H](C(=O)C([C@H](C1)O)(C)C)C)O)C)/C(=C/c1csc(n1)C)/C HESCAJZNRMSMJG-KKQRBIROSA-N 31549;252957;42387;94722 InChI=1S/C26H39NO6S/c1-14-8-7-9-19-21(32-19)11-20(15(2)10-18-13-34-17(4)27-18)33-23(29)12-22(28)26(5,6)25(31)16(3)24(14)30/h10,13-14,16,19-22,24,28,30H,7-9,11-12H2,1-6H3/b15-10+/t14-,16+,19+,20-,21-,22-,24-/m0/s1 C12153 cpd08935 MNXM52395 Epothilone B Epothilone B C27H41NO6S 507 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1O[C@@H](C[C@@H]2O[C@]2(C)CCC[C@@H]([C@@H]([C@H](C(=O)C([C@H](C1)O)(C)C)C)O)C)/C(=C/c1csc(n1)C)/C QXRSDHAAWVKZLJ-PVYNADRNSA-N 31550;42432;94639 InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1 C12154 cpd08936 MNXM65071 Nystatin A1 Nystatin A1 C47H75NO17 925 ModelSEED 0 1 0 null 0 -441.88 4.78104 null null null O[C@@H]1CC[C@@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@H]([C@@H](O2)C[C@H](/C=C/C=C/C=C/C=C/CC/C=C/C=C/[C@@H]([C@H]([C@H]([C@@H](OC(=O)C[C@@H](C[C@@H](C1)O)O)C)C)O)C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)[NH3+])O)C(=O)[O-] VQOXZBDYSJBXMA-RKEBNKJGSA-N 473992;31926 InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31?,32?,33?,34?,35?,36?,37?,38?,40?,41-,42+,43+,44-,46+,47+/m0/s1 C12155 CPD-17212 cpd08937 MNXM65072 Nystatin A3 Nystatin A3 C53H85NO20 1055 ModelSEED 0 1 0 null 0 -524.29 5.63751 null null null O[C@@H]1CC[C@@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@H]([C@@H](O2)C[C@H](/C=C/C=C/C=C/C=C/CC/C=C/C=C/[C@@H]([C@H]([C@H]([C@@H](OC(=O)C[C@@H](C[C@@H](C1)O)O)C)C)O[CH]1C[C@@H](O)[C@H]([C@@H](O1)C)O)C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)[NH3+])O)C(=O)[O-] IKYMLQOHQLVORI-PLAPNZKPSA-N 31927 InChI=1S/C53H85NO20/c1-29-18-16-14-12-10-8-6-7-9-11-13-15-17-19-37(72-52-49(65)46(54)48(64)33(5)71-52)25-42-45(51(66)67)41(61)28-53(68,74-42)27-40(60)38(58)21-20-34(55)22-35(56)23-36(57)24-43(62)69-31(3)30(2)50(29)73-44-26-39(59)47(63)32(4)70-44/h6-7,9,11-19,29-42,44-50,52,55-61,63-65,68H,8,10,20-28,54H2,1-5H3,(H,66,67)/b7-6+,11-9+,14-12+,15-13+,18-16+,19-17+/t29-,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40+,41-,42-,44?,45+,46-,47-,48+,49-,50+,52-,53+/m0/s1 C12156 cpd08938 MNXM62857 Myxalamid S Myxalamid S C25H41NO4 419 ModelSEED 0 1 0 null 0 -28.1 2.60508 null null null OC[C@@H](NC(=O)/C(=C/C=C/C[CH](/C=C/C(=C/[C@H]([C@H](/C(=C/C(C)C)/C)O)C)/C)O)/C)C GADFOYPOADGIMS-NWAXCZKQSA-N 31876 InChI=1S/C25H41NO4/c1-17(2)14-20(5)24(29)21(6)15-18(3)12-13-23(28)11-9-8-10-19(4)25(30)26-22(7)16-27/h8-10,12-15,17,21-24,27-29H,11,16H2,1-7H3,(H,26,30)/b9-8+,13-12+,18-15+,19-10+,20-14+/t21-,22+,23?,24+/m1/s1 C12157 cpd08939 MNXM62853 Myxalamid A Myxalamid A C26H41NO3 415 ModelSEED 0 1 0 null 0 24.28 3.23684 null null null OC[C@@H](NC(=O)/C(=C/C=C/C=C\C=C\C(=C\[C@H]([C@H](/C(=C/[CH](CC)C)/C)O)C)\C)/C)C GDEZZTBHSFKRJN-PWOULSLOSA-N 31872 InChI=1S/C26H41NO3/c1-8-19(2)16-22(5)25(29)23(6)17-20(3)14-12-10-9-11-13-15-21(4)26(30)27-24(7)18-28/h9-17,19,23-25,28-29H,8,18H2,1-7H3,(H,27,30)/b10-9-,13-11+,14-12+,20-17+,21-15+,22-16+/t19?,23-,24+,25+/m1/s1 C12158 cpd08940 MNXM62854 Myxalamid B Myxalamid B C25H39NO3 401 ModelSEED 0 1 0 null 0 22.66 3.23327 null null null OC[C@@H](NC(=O)/C(=C/C=C/C=C\C=C\C(=C\[C@H]([C@H](/C(=C/C(C)C)/C)O)C)\C)/C)C QQZJCNSHAVQKIC-DDKJXSSXSA-N 31873 InChI=1S/C25H39NO3/c1-18(2)15-21(5)24(28)22(6)16-19(3)13-11-9-8-10-12-14-20(4)25(29)26-23(7)17-27/h8-16,18,22-24,27-28H,17H2,1-7H3,(H,26,29)/b9-8-,12-10+,13-11+,19-16+,20-14+,21-15+/t22-,23+,24+/m1/s1 C12159 cpd08941 MNXM62855 Myxalamid C Myxalamid C C24H37NO3 387 ModelSEED 0 1 0 null 0 22.85 3.18729 null null null CC/C=C(/[C@@H]([C@@H](/C=C(/C=C/C=C\C=C\C=C(\C(=O)N[C@H](CO)C)/C)\C)C)O)\C QGJPEZISMDKYLK-HSSWLXNDSA-N 31874 InChI=1S/C24H37NO3/c1-7-13-19(3)23(27)21(5)16-18(2)14-11-9-8-10-12-15-20(4)24(28)25-22(6)17-26/h8-16,21-23,26-27H,7,17H2,1-6H3,(H,25,28)/b9-8-,12-10+,14-11+,18-16+,19-13+,20-15+/t21-,22+,23+/m1/s1 C12160 cpd08942 MNXM62856 Myxalamid D Myxalamid D C23H35NO3 373 ModelSEED 0 1 0 null 0 21.23 3.18367 null null null OC[C@@H](NC(=O)/C(=C/C=C/C=C\C=C\C(=C\[C@H]([C@H](/C(=C/C)/C)O)C)\C)/C)C SJFXXCHPVOUCOT-GWBIGIMOSA-N 31875 InChI=1S/C23H35NO3/c1-7-18(3)22(26)20(5)15-17(2)13-11-9-8-10-12-14-19(4)23(27)24-21(6)16-25/h7-15,20-22,25-26H,16H2,1-6H3,(H,24,27)/b9-8-,12-10+,13-11+,17-15+,18-7+,19-14+/t20-,21+,22+/m1/s1 C12161 cpd08943 MNXM11202 Crinine Crinine C16H17NO3 271 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1C=C[C@@]23[C@@H](C1)[NH+](CC2)Cc1c3cc2OCOc2c1 RPAORVSEYNOMBR-IUIKQTSFSA-O 31437 InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/p+1/t11-,15+,16+/m0/s1 C12162 CPD-19439 cpd08944 MNXM77902 Powelline Powelline C17H19NO4 301 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c2C[NH+]3CC[C@]4(c2cc2c1OCO2)[C@H]3C[C@H](C=C4)O VXTCKUJRGBGTEH-NCAQKEMTSA-O InChI=1S/C17H19NO4/c1-20-15-11-8-18-5-4-17(3-2-10(19)6-14(17)18)12(11)7-13-16(15)22-9-21-13/h2-3,7,10,14,19H,4-6,8-9H2,1H3/p+1/t10-,14+,17+/m0/s1 C12163 cpd08945 MNXM55906 Hamayne Hamayne C16H17NO4 287 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1C=C[C@]23[C@H](C1)[NH+](C[C@@H]2O)Cc1c3cc2OCOc2c1 KWAOMPWGIIXDPH-MVWHLILJSA-O 31667 InChI=1S/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/p+1/t10-,14-,15-,16-/m0/s1 C12164 cpd08946 MNXM36702 3-O-Acetylhamayne 3-O-Acetylhamayne C18H19NO5 329 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)O[C@H]1C=C[C@]23[C@H](C1)[NH+](C[C@@H]2O)Cc1c3cc2OCOc2c1 NWAYYOQRSAEORM-JUKXBJQTSA-O 31120 InChI=1S/C18H19NO5/c1-10(20)24-12-2-3-18-13-6-15-14(22-9-23-15)4-11(13)7-19(8-17(18)21)16(18)5-12/h2-4,6,12,16-17,21H,5,7-9H2,1H3/p+1/t12-,16-,17-,18-/m0/s1 C12165 cpd08947 MNXM32923 1-O-Acetyllycorine 1-O-Acetyllycorine C18H19NO5 329 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)O[C@@H]1[C@@H](O)C=C2[C@@H]3[C@@H]1c1cc4OCOc4cc1C[NH+]3CC2 BIGUPJIJZYZJMV-VIBAHUMZSA-O 31045 InChI=1S/C18H19NO5/c1-9(20)24-18-13(21)4-10-2-3-19-7-11-5-14-15(23-8-22-14)6-12(11)16(18)17(10)19/h4-6,13,16-18,21H,2-3,7-8H2,1H3/p+1/t13-,16-,17+,18+/m0/s1 C12166 cpd08948 MNXM46283 Cherylline Cherylline C17H19NO3 285 ModelSEED 0 1 0 null 0 -9.28 2.17165 null null null COc1cc2c(cc1O)C[NH+](C[C@H]2c1ccc(cc1)O)C VXXVFIKKBBVGIR-HNNXBMFYSA-O 31391 InChI=1S/C17H19NO3/c1-18-9-12-7-16(20)17(21-2)8-14(12)15(10-18)11-3-5-13(19)6-4-11/h3-8,15,19-20H,9-10H2,1-2H3/p+1/t15-/m0/s1 C12167 cpd08949 MNXM47790 Crinamidine Crinamidine C17H19NO5 317 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c2C[NH+]3CC[C@]4(c2cc2c1OCO2)[C@H]3C[C@H]([C@H]1[C@@H]4O1)O HHEOZJCKMANJQV-CUQLUGJVSA-O 31436 InChI=1S/C17H19NO5/c1-20-13-8-6-18-3-2-17(9(8)4-11-15(13)22-7-21-11)12(18)5-10(19)14-16(17)23-14/h4,10,12,14,16,19H,2-3,5-7H2,1H3/p+1/t10-,12-,14+,16+,17+/m1/s1 C12168 cpd08950 MNXM32773 1-Epideacetylbowdensine 1-Epideacetylbowdensine C17H21NO5 319 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c2C[NH+]3CC[C@]4(c2cc2c1OCO2)[C@H]3CC[C@@H]([C@@H]4O)OC(=O)C YDHBKYCFICHVSW-LPOXYFBYSA-O 31043 InChI=1S/C17H21NO5/c1-21-14-9-7-18-5-4-17(13(18)3-2-11(19)16(17)20)10(9)6-12-15(14)23-8-22-12/h6,11,13,16,19-20H,2-5,7-8H2,1H3/p+1/t11-,13+,16-,17-/m0/s1 C12169 cpd08951 MNXM89343 Zephyranthine Zephyranthine C16H19NO4 289 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1C[C@H]2CC[NH+]3[C@H]2[C@@H]([C@@H]1O)c1cc2OCOc2cc1C3 VJILFEGOWCJNIK-DNZXADHWSA-O 32310 InChI=1S/C16H19NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h4-5,8,11,14-16,18-19H,1-3,6-7H2/p+1/t8?,11-,14?,15?,16-/m1/s1 C12170 cpd08952 MNXM32198 1,2-O-Diacetylzephyranthine 1,2-O-Diacetylzephyranthine C20H23NO6 373 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)O[C@@H]1[C@H](OC(=O)C)C[C@@H]2[C@@H]3[C@@H]1c1cc4OCOc4cc1C[NH+]3CC2 IUKYXZADSGGCJJ-LWBLNDQTSA-O 31037 InChI=1S/C20H23NO6/c1-10(22)26-17-5-12-3-4-21-8-13-6-15-16(25-9-24-15)7-14(13)18(19(12)21)20(17)27-11(2)23/h6-7,12,17-20H,3-5,8-9H2,1-2H3/p+1/t12?,17-,18?,19?,20-/m1/s1 C12171 cpd08953 MNXM33180 11alpha-Hydroxygalanthamine 11alpha-Hydroxygalanthamine C17H21NO4 303 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc2c3c1O[C@H]1[C@@]3(C=C[C@H](C1)O)[C@@H](O)C[NH+](C2)C YLFKDWVECRVHGB-LSCFUAHRSA-O 31053 InChI=1S/C17H21NO4/c1-18-8-10-3-4-12(21-2)16-15(10)17(13(20)9-18)6-5-11(19)7-14(17)22-16/h3-6,11,13-14,19-20H,7-9H2,1-2H3/p+1/t11-,13-,14-,17-/m1/s1 C12172 cpd08954 MNXM7596 Norgalanthamine Norgalanthamine C16H19NO3 273 ModelSEED 0 1 0 null 0 10000000 1.9842 null null null COc1ccc2c3c1O[C@@H]1[C@@]3(CC[NH2+]C2)C=C[C@@H](C1)O AIXQQSTVOSFSMO-RBOXIYTFSA-O 31919 InChI=1S/C16H19NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,11,13,17-18H,6-9H2,1H3/p+1/t11-,13-,16-/m0/s1 C12173 CPD-19431 cpd08955 MNXM55821 Hemanthidine Hemanthidine C17H19NO5 317 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1C=C[C@]23[C@H](C1)[NH+](C[C@@H]2O)[CH](c1c3cc2OCOc2c1)O ZSTPNQLNQBRLQF-MTJLQIHRSA-O 31662 InChI=1S/C17H19NO5/c1-21-9-2-3-17-11-6-13-12(22-8-23-13)5-10(11)16(20)18(7-15(17)19)14(17)4-9/h2-3,5-6,9,14-16,19-20H,4,7-8H2,1H3/p+1/t9-,14+,15+,16?,17+/m1/s1 C12174 cpd08956 MNXM78081 Proansamycin X Proansamycin X C35H46NO10 640 ModelSEED -1 1 0 null 0 -195.83 3.80694 null null null O[C@H]1[C@@H](C)/C=C(\C)/C(=O)[CH]2C(=O)[CH](C)[CH](C3=C2C(=O)C=C(C3=O)NC(=O)/C(=C\C=C[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]1C)O)C)O)C)O)C)/C)O MHOUUNHTVCQAIF-BTYVTDDSSA-N 71970;32055 InChI=1S/C35H47NO10/c1-14-10-9-11-15(2)35(46)36-22-13-23(37)24-25(32(43)21(8)33(44)26(24)34(22)45)29(40)17(4)12-16(3)28(39)19(6)31(42)20(7)30(41)18(5)27(14)38/h9-14,16,18-21,27-28,30-31,33,38-39,41-44H,1-8H3,(H,36,46)/b10-9+,15-11-,17-12-/t14-,16-,18+,19+,20+,21?,27-,28-,30+,31+,33?/m0/s1 C12176 CPD-10241 cpd08957 MNXM21189 Proansamitocin Proansamitocin C25H33NO6 443 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1/C=C/C=C(\C)/Cc2cc(NC(=O)C[C@@H](/C(=C/[C@@H]([C@H](CC1=O)O)C)/C)O)cc(c2)O YGIOUPVSUFMGBC-DTHPZREMSA-N 32054 InChI=1S/C25H33NO6/c1-15-6-5-7-24(32-4)23(30)13-21(28)16(2)9-17(3)22(29)14-25(31)26-19-10-18(8-15)11-20(27)12-19/h5-7,9-12,16,21-22,24,27-29H,8,13-14H2,1-4H3,(H,26,31)/b7-5+,15-6+,17-9+/t16-,21-,22-,24+/m0/s1 C12177 cpd08958 MNXM36428 3-Epimacronine 3-Epimacronine C18H21NO6 347 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1C=C[C@]23[C@H](C1)[NH+](C)C[C@@H]2OC(=O)c1c3cc2OCOc2c1 YEISBJOTHHFANE-NJVUAGGXSA-O 31115 InChI=1S/C18H19NO5/c1-19-8-16-18(4-3-10(21-2)5-15(18)19)12-7-14-13(22-9-23-14)6-11(12)17(20)24-16/h3-4,6-7,10,15-16H,5,8-9H2,1-2H3/p+1/t10-,15+,16+,18+/m1/s1 C12178 cpd08959 MNXM83399 Tazettine Tazettine C18H21NO5 331 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1C=C[C@@]23[C@H](C1)[NH+](C)C[C@]3(O)OCc1c2cc2OCOc2c1 YLWAQARRNQVEHD-PBZHRCKQSA-O 32185 InChI=1S/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3/p+1/t12-,16+,17+,18-/m1/s1 C12179 cpd08960 MNXM149243 (-)-8-Demethylmaritidine (-)-8-Demethylmaritidine C16H19NO3 273 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc2c(cc1O)C[NH+]1[C@@H]3[C@@]2(C=C[C@H](C3)O)CC1 TZTBAJFJEZRQCV-RLCCDNCMSA-O 31027 InChI=1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3/p+1/t11-,15+,16+/m1/s1 C12180 CPD-19446 cpd08961 MNXM57782 Ismine Ismine C15H15NO3 257 ModelSEED 0 1 0 null 0 -32.13 2.71723 null null null OCc1cc2OCOc2cc1c1ccccc1NC GSEKYIWUAPZIEF-UHFFFAOYSA-N 31723 InChI=1S/C15H15NO3/c1-16-13-5-3-2-4-11(13)12-7-15-14(18-9-19-15)6-10(12)8-17/h2-7,16-17H,8-9H2,1H3 C12181 cpd08962 MNXM88172 Trispheridine Trispheridine C14H9NO2 223 ModelSEED 0 1 0 null 0 10.86 4.22297 null null null C1Oc2c(O1)cc1c(c2)cnc2c1cccc2 RFILRSDHWIIIMN-UHFFFAOYSA-N 32266 InChI=1S/C14H9NO2/c1-2-4-12-10(3-1)11-6-14-13(16-8-17-14)5-9(11)7-15-12/h1-7H,8H2 C12182 cpd08963 MNXM65233 Obliquine Obliquine C26H28N2O5 448 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1C=C[C@]23[C@H](C1)N(C)C(=O)[C@H]2[NH+](CCc1ccc(cc1)O)Cc1c3cc2OCOc2c1 MNZZTIOCKJEHEP-XVZHEKKHSA-O 31929 InChI=1S/C26H28N2O5/c1-27-23-12-19(31-2)7-9-26(23)20-13-22-21(32-15-33-22)11-17(20)14-28(24(26)25(27)30)10-8-16-3-5-18(29)6-4-16/h3-7,9,11,13,19,23-24,29H,8,10,12,14-15H2,1-2H3/p+1/t19-,23+,24-,26+/m1/s1 C12183 cpd08964 MNXM64237 Narcissidine Narcissidine C18H23NO5 333 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@H]1[C@H](O)C2=CC[NH+]3[C@H]2[C@@H]([C@@H]1O)c1cc(OC)c(cc1C3)OC OHZXJDOKMFHAFO-PNKHAZJDSA-O 31896 InChI=1S/C18H23NO5/c1-22-12-6-9-8-19-5-4-10-15(19)14(11(9)7-13(12)23-2)17(21)18(24-3)16(10)20/h4,6-7,14-18,20-21H,5,8H2,1-3H3/p+1/t14-,15+,16+,17-,18-/m0/s1 C12184 cpd08965 MNXM64152 Nangustine Nangustine C16H17NO4 287 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC=C2[C@H]([C@@H]1O)[NH+]1Cc3c([C@@H]2C1)cc1c(c3)OCO1 SZJIAQIHDKIFGC-NOXHYTERSA-O 31895 InChI=1S/C16H17NO4/c18-12-2-1-9-11-6-17(15(9)16(12)19)5-8-3-13-14(4-10(8)11)21-7-20-13/h1,3-4,11-12,15-16,18-19H,2,5-7H2/p+1/t11-,12+,15-,16-/m1/s1 C12185 cpd08966 MNXM67562 Pancracine Pancracine C16H17NO4 287 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1C=C2[C@H]3C[NH+]([C@H]2C[C@@H]1O)Cc1c3cc2OCOc2c1 JKZMYBLUKAMPKM-XUXIUFHCSA-O 31958 InChI=1S/C16H17NO4/c18-13-2-10-11-6-17(12(10)4-14(13)19)5-8-1-15-16(3-9(8)11)21-7-20-15/h1-3,11-14,18-19H,4-7H2/p+1/t11-,12-,13-,14-/m0/s1 C12186 cpd08967 MNXM79612 Pseudolycorine Pseudolycorine C16H19NO4 289 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc2C[NH+]3CCC4=C[C@@H]([C@H]([C@@H](c2cc1O)[C@H]34)O)O CKAHWDNDUGDSLE-ARLBYUKCSA-O 32074 InChI=1S/C16H19NO4/c1-21-13-5-9-7-17-3-2-8-4-12(19)16(20)14(15(8)17)10(9)6-11(13)18/h4-6,12,14-16,18-20H,2-3,7H2,1H3/p+1/t12-,14-,15+,16+/m0/s1 C12187 CPD-19437 cpd08968 MNXM88737 Vasconine Vasconine C17H16NO2 266 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COc1cc2c(cc1OC)c[n+]1c3c2cccc3CC1 DYLVVAHQPYKZRX-UHFFFAOYSA-N 32290 InChI=1S/C17H16NO2/c1-19-15-8-12-10-18-7-6-11-4-3-5-13(17(11)18)14(12)9-16(15)20-2/h3-5,8-10H,6-7H2,1-2H3/q+1 C12188 cpd08969 MNXM88520 Ungeremine Ungeremine C16H12NO3 266 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [O-]c1cc2CC[n+]3c2c(c1)c1cc2OCOc2cc1c3 DFQOXFIPAAMFAU-UHFFFAOYSA-O 32277;66342 InChI=1S/C16H11NO3/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14)6-12(10)13(5-11)16(9)17/h3-7H,1-2,8H2/p+1 C12189 cpd08970 MNXM39614 9-O-Demethylhomolycorine 9-O-Demethylhomolycorine C17H19NO4 301 ModelSEED 0 1 0 null 0 -42.65 3.18186 null null null COc1cc2c(cc1O)C(=O)O[C@H]1[C@@H]2[C@H]2C(=CC1)CC[NH+]2C VLDOBKJPRUQEEC-FVQBIDKESA-O 31154 InChI=1S/C17H19NO4/c1-18-6-5-9-3-4-13-15(16(9)18)10-8-14(21-2)12(19)7-11(10)17(20)22-13/h3,7-8,13,15-16,19H,4-6H2,1-2H3/p+1/t13-,15-,16-/m1/s1 C12190 cpd08971 MNXM52176 ent-6beta-Hydroxybuphanisine ent-6beta-Hydroxybuphanisine C17H19NO4 301 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1C=C[C@]23[C@H](C1)[NH+](CC2)[C@H](c1c3cc2OCOc2c1)O VCFGXYUXSWZFDE-GEMNNEOKSA-O 32343 InChI=1S/C17H19NO4/c1-20-10-2-3-17-4-5-18(15(17)6-10)16(19)11-7-13-14(8-12(11)17)22-9-21-13/h2-3,7-8,10,15-16,19H,4-6,9H2,1H3/p+1/t10-,15+,16+,17+/m1/s1 C12191 cpd08972 MNXM52175 ent-6alpha-Hydroxybuphanisine ent-6alpha-Hydroxybuphanisine C17H19NO4 301 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1C=C[C@]23[C@H](C1)[NH+](CC2)[C@@H](c1c3cc2OCOc2c1)O VCFGXYUXSWZFDE-SQBBPKDDSA-O 32342 InChI=1S/C17H19NO4/c1-20-10-2-3-17-4-5-18(15(17)6-10)16(19)11-7-13-14(8-12(11)17)22-9-21-13/h2-3,7-8,10,15-16,19H,4-6,9H2,1H3/p+1/t10-,15+,16-,17+/m1/s1 C12192 cpd08973 MNXM89014 Vittatine Vittatine C16H17NO3 271 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1C=C[C@]23[C@H](C1)[NH+](CC2)Cc1c3cc2OCOc2c1 RPAORVSEYNOMBR-RLCCDNCMSA-O InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/p+1/t11-,15+,16+/m1/s1 C12193 CPD-19428 cpd08974 MNXM33140 11-Hydroxyvittatine 11-Hydroxyvittatine C16H17NO4 287 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1C=C[C@]23[C@H](C1)[NH+](C[CH]2O)Cc1c3cc2OCOc2c1 KWAOMPWGIIXDPH-UJONCCOVSA-O 31052 InChI=1S/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/p+1/t10-,14+,15?,16+/m1/s1 C12194 CPD-19447 cpd08975 MNXM89342 Zephyramine Zephyramine C17H21NO3 287 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc2c(cc1OC)C[NH+]1[CH]3[C@@]2(CC1)[C@H]1O[C@H]1CC3 RAWVDDAJSCCYHU-CSJRWYNFSA-O 32309 InChI=1S/C17H21NO3/c1-19-13-7-10-9-18-6-5-17(11(10)8-14(13)20-2)15(18)4-3-12-16(17)21-12/h7-8,12,15-16H,3-6,9H2,1-2H3/p+1/t12-,15?,16-,17-/m0/s1 C12195 cpd08976 MNXM44520 (+/-)-Bocconarborine A (+/-)-Bocconarborine A C44H36N2O9 736 ModelSEED 0 1 0 null 0 -74.598 11.033 null null null COc1ccc2c(c1OC)[C@@H](CC(=O)C[C@H]1c3cc4OCOc4cc3c3c(N1C)c1cc4OCOc4cc1cc3)N(c1c2ccc2c1cc1c(c2)OCO1)C MQZDOSAHCDNWQT-JHOUSYSJSA-N 31023 InChI=1S/C44H36N2O9/c1-45-32(31-18-40-39(54-21-55-40)17-30(31)27-8-6-23-12-36-38(53-20-51-36)16-29(23)43(27)45)13-24(47)14-33-41-25(9-10-34(48-3)44(41)49-4)26-7-5-22-11-35-37(52-19-50-35)15-28(22)42(26)46(33)2/h5-12,15-18,32-33H,13-14,19-21H2,1-4H3/t32-,33+/m0/s1 C12196 cpd08977 MNXM30207 (+/-)-Bocconarborine B (+/-)-Bocconarborine B C44H36N2O9 736 ModelSEED 0 1 0 null 0 -74.598 11.033 null null null COc1ccc2c(c1OC)[C@H](CC(=O)C[C@H]1c3cc4OCOc4cc3c3c(N1C)c1cc4OCOc4cc1cc3)N(c1c2ccc2c1cc1c(c2)OCO1)C MQZDOSAHCDNWQT-LQJZCPKCSA-N 31024 InChI=1S/C44H36N2O9/c1-45-32(31-18-40-39(54-21-55-40)17-30(31)27-8-6-23-12-36-38(53-20-51-36)16-29(23)43(27)45)13-24(47)14-33-41-25(9-10-34(48-3)44(41)49-4)26-7-5-22-11-35-37(52-19-50-35)15-28(22)42(26)46(33)2/h5-12,15-18,32-33H,13-14,19-21H2,1-4H3/t32-,33-/m0/s1 C12197 cpd08978 MNXM38498 6-(2-Hydroxyethyl)-5,6-dihydrosanguinarine 6-(2-Hydroxyethyl)-5,6-dihydrosanguinarine C22H19NO5 377 ModelSEED 0 1 0 null 0 -71.319 6.4414 null null null OCC[CH]1c2c3OCOc3ccc2c2c(N1C)c1cc3OCOc3cc1cc2 GSEHWAORUDPHTL-UHFFFAOYSA-N 31139 InChI=1S/C22H19NO5/c1-23-16(6-7-24)20-13(4-5-17-22(20)28-11-25-17)14-3-2-12-8-18-19(27-10-26-18)9-15(12)21(14)23/h2-5,8-9,16,24H,6-7,10-11H2,1H3 C12198 cpd08979 MNXM36596 3-Methoxy-8,9-methylenedioxy-3,4-dihydrophenanthridine 3-Methoxy-8,9-methylenedioxy-3,4-dihydrophenanthridine C15H13NO3 255 ModelSEED 0 1 0 null 0 4.27 3.77692 null null null CO[CH]1Cc2ncc3c(c2C=C1)cc1c(c3)OCO1 OIOVDHXEPUXTQZ-UHFFFAOYSA-N 31117 InChI=1S/C15H13NO3/c1-17-10-2-3-11-12-6-15-14(18-8-19-15)4-9(12)7-16-13(11)5-10/h2-4,6-7,10H,5,8H2,1H3 C12199 cpd08980 MNXM30199 6-Acetonyl-5,6-dihydrochelerythrine 6-Acetonyl-5,6-dihydrochelerythrine C24H23NO5 405 ModelSEED 0 1 0 null 0 -46.809 4.739 null null null COc1c(OC)ccc2c1[CH](CC(=O)C)N(C)c1c2ccc2c1cc1OCOc1c2 VGTQLFWIJIABSU-UHFFFAOYSA-N 31021 InChI=1S/C24H23NO5/c1-13(26)9-18-22-15(7-8-19(27-3)24(22)28-4)16-6-5-14-10-20-21(30-12-29-20)11-17(14)23(16)25(18)2/h5-8,10-11,18H,9,12H2,1-4H3 C12200 cpd08981 MNXM30200 6-Acetonyl-5,6-dihydrosanguinarine 6-Acetonyl-5,6-dihydrosanguinarine C23H19NO5 389 ModelSEED 0 1 0 null 0 -63.489 6.44365 null null null CC(=O)C[CH]1c2c3OCOc3ccc2c2c(N1C)c1cc3OCOc3cc1cc2 ONEHMWWDDDSJBB-UHFFFAOYSA-N HMDB39896 31022 InChI=1S/C23H19NO5/c1-12(25)7-17-21-14(5-6-18-23(21)29-11-26-18)15-4-3-13-8-19-20(28-10-27-19)9-16(13)22(15)24(17)2/h3-6,8-9,17H,7,10-11H2,1-2H3 C12201 cpd08982 MNXM77055 Platenolide I Platenolide I C20H32O6 368 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@H]1C[C@@H](C)C(=O)/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]([C@H]1O)OC)O)C VWVDRJWACDDRKD-SECFAUQFSA-N 32022 InChI=1S/C20H32O6/c1-5-15-11-13(2)16(21)10-8-6-7-9-14(3)26-18(23)12-17(22)20(25-4)19(15)24/h6-8,10,13-15,17,19-20,22,24H,5,9,11-12H2,1-4H3/b7-6+,10-8+/t13-,14-,15+,17-,19+,20+/m1/s1 C12202 cpd08983 MNXM3188 5-Hydroxyferuloyl-CoA 5-Hydroxyferuloyl-CoA C31H41N7O20P3S 956 ModelSEED -3 1 0 null 0 -835.14 3.86841 null null null COc1cc(/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)([O-])[O-])O)n2cnc3c2ncnc3N)[O-])[O-])(C)C)O)cc(c1O)O ILSPFIPSQSFPCN-VYBUCKLUSA-J 31136 InChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-20(40)33-8-9-62-21(41)5-4-16-10-17(39)23(42)18(11-16)53-3)13-55-61(51,52)58-60(49,50)54-12-19-25(57-59(46,47)48)24(43)30(56-19)38-15-37-22-27(32)35-14-36-28(22)38/h4-5,10-11,14-15,19,24-26,30,39,42-44H,6-9,12-13H2,1-3H3,(H,33,40)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-4/b5-4+/t19-,24-,25-,26+,30-/m1/s1 C12203 5-HYDROXY-FERULOYL-COA cpd08984 MNXM3506 5-Hydroxyconiferaldehyde 5-Hydroxyconiferaldehyde C10H10O4 194 ModelSEED 0 1 0 null 0 -83.36 1.54412 null null null O=C/C=C/c1cc(O)c(c(c1)OC)O IEHPLRVWOHZKCS-NSCUHMNNSA-N 31134 InChI=1S/C10H10O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-6,12-13H,1H3/b3-2+ C12204 5-HYDROXY-CONIFERALDEHYDE cpd08985 MNXM3873 5-Hydroxyconiferyl alcohol 5-Hydroxyconiferyl alcohol C10H12O4 196 ModelSEED 0 1 0 null 0 -91.29 1.54496 null null null OC/C=C/c1cc(O)c(c(c1)OC)O NPNAJGCZQBQWQZ-NSCUHMNNSA-N HMDB60398 31135;86068 InChI=1S/C10H12O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-3,5-6,11-13H,4H2,1H3/b3-2+ C12205 5-HYDROXY-CONIFERYL-ALCOHOL cpd08986 MNXM722834 Caffeyl alcohol Caffeyl alcohol C9H10O3 166 ModelSEED 0 1 0 null 0 -66.46 1.27421 null null null OC/C=C/c1ccc(c(c1)O)O ZCKDCRKBURQZPT-OWOJBTEDSA-N 31334;86071 InChI=1S/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-4,6,10-12H,5H2/b2-1+ C12206 cpd08989 MNXM5975 UDP-3-ketoglucose UDP-3-ketoglucose C15H20N2O17P2 562 ModelSEED -2 1 0 null 0 -755.99 3.03173 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[C@@H](C(=O)[C@@H]1O)O VRDZHCNPFRUVRQ-SZNRHJFNSA-L 32274;71965 InChI=1S/C15H22N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-9,11-14,18,20-21,23-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-2/t5-,6-,8-,9-,11-,12-,13-,14-/m1/s1 C12210 cpd08990 MNXM5979 UDP-kanosamine UDP-kanosamine C15H24N3O16P2 564 ModelSEED -1 1 0 null 0 -727.3 3.09784 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H]([C@@H]1O)[NH3+])O KGGAKOCPPBMRSA-SAINOKEESA-M 32275;71964 InChI=1S/C15H25N3O16P2/c16-8-9(21)5(3-19)32-14(11(8)23)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-1/t5-,6-,8+,9-,10-,11-,12-,13-,14-/m1/s1 C12211 CPD-10223 cpd08991 MNXM5801 Kanosamine Kanosamine C6H14NO5 180 ModelSEED 1 1 0 null 0 -183.03 1.51001 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@@H]1O)[NH3+])O BQCCAEOLPYCBAE-CBPJZXOFSA-O 72343;72344;72725;72732 InChI=1S/C6H13NO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h2-6,8-11H,1,7H2/p+1/t2-,3+,4-,5-,6?/m1/s1 C12212 CPD-10224 cpd08992 MNXM5802 Kanosamine 6-phosphate Kanosamine 6-phosphate C6H14NO8P 259 ModelSEED 0 1 0 null 0 -395.53 1.48131 null null null O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[CH]([C@@H]([C@H]1[NH3+])O)O FNLHPZUNSZDBLN-CBPJZXOFSA-M 31748;72748 InChI=1S/C6H14NO8P/c7-3-4(8)2(1-14-16(11,12)13)15-6(10)5(3)9/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3+,4-,5-,6?/m1/s1 C12213 CPD-10225 cpd08993 MNXM5511 Aminofructose 6-phosphate Aminofructose 6-phosphate C6H14NO8P 259 ModelSEED 0 1 0 null 0 -396.42 1.28348 null null null OCC1(O)O[C@@H]([C@H]([C@@H]1[NH3+])O)COP(=O)([O-])[O-] KYORZMSTOXVELJ-VRPWFDPXSA-M HMDB60436 31203 InChI=1S/C6H14NO8P/c7-5-4(9)3(1-14-16(11,12)13)15-6(5,10)2-8/h3-5,8-10H,1-2,7H2,(H2,11,12,13)/p-1/t3-,4-,5+,6?/m1/s1 C12214 cpd08994 MNXM5412 Iminoerythrose 4-phosphate Iminoerythrose 4-phosphate C4H10NO6P 199 ModelSEED 0 1 0 null 0 -335.02 1.42042 null null null [NH2+]=C[C@@H]([C@@H](COP(=O)([O-])[O-])O)O PXPUXFCEGUOIKX-IUYQGCFVSA-M HMDB60483 InChI=1S/C4H10NO6P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-7H,2H2,(H2,8,9,10)/p-1/t3-,4+/m0/s1 C12215 CPD-10227 cpd08995 MNXM91562 mcbts Mycobactin S C44H69N5O10 827 ModelSEED 0 1 0 null 0 -213.93 3.57839 null null null CCCCCCCCCCCCCCC/C=C/C(=O)N(CCCC[CH](C(=O)O[CH](CC(=O)N[CH]1CCCCN(C1=O)O)C)NC(=O)[CH]1COC(=N1)c1ccccc1O)O DQMISKWZRFJSGS-OGLMXYFKSA-N 31870 InChI=1S/C44H69N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-40(52)48(56)29-22-21-26-36(46-41(53)37-32-58-42(47-37)34-24-18-19-27-38(34)50)44(55)59-33(2)31-39(51)45-35-25-20-23-30-49(57)43(35)54/h17-19,24,27-28,33,35-37,50,56-57H,3-16,20-23,25-26,29-32H2,1-2H3,(H,45,51)(H,46,53)/b28-17+ C12216 mcbts CPD-12071 cpd08996 MNXM57762 Fe(CN)3 Fe(CN)3 C3FeN3 134 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#C[Fe](C#N)C#N PANJMBIFGCKWBY-UHFFFAOYSA-N 31595 InChI=1S/3CN.Fe/c3*1-2; C12217 cpd08997 MNXM53148 Fe(CN)2 Fe(CN)2 C2FeN2 108 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#C[Fe]C#N NAVJNPDLSKEXSP-UHFFFAOYSA-N 31594 InChI=1S/2CN.Fe/c2*1-2; C12218 cpd08998 MNXM16212 Corynebactin Corynebactin C39H42N6O18 882 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H]1OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc(c2O)O)[C@@H](C)OC(=O)[C@H]([C@H](OC(=O)[C@H]1NC(=O)CNC(=O)c1cccc(c1O)O)C)NC(=O)CNC(=O)c1cccc(c1O)O RCQTVEFBFUNTGM-BDVHUIKKSA-N 31432 InChI=1S/C39H42N6O18/c1-16-28(43-25(49)13-40-34(55)19-7-4-10-22(46)31(19)52)37(58)62-18(3)30(45-27(51)15-42-36(57)21-9-6-12-24(48)33(21)54)39(60)63-17(2)29(38(59)61-16)44-26(50)14-41-35(56)20-8-5-11-23(47)32(20)53/h4-12,16-18,28-30,46-48,52-54H,13-15H2,1-3H3,(H,40,55)(H,41,56)(H,42,57)(H,43,49)(H,44,50)(H,45,51)/t16-,17-,18-,28+,29+,30+/m1/s1 C12219 CPD-9984 cpd08999 MNXM62859 Myxochelin A Myxochelin A C20H24N2O7 404 ModelSEED 0 1 0 null 0 -190.54 2.60214 null null null OC[C@@H](NC(=O)c1cccc(c1O)O)CCCCNC(=O)c1cccc(c1O)O WNBVGSNESTZACV-UHFFFAOYSA-N 31877 InChI=1S/C20H24N2O7/c23-11-12(22-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-21-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,23-27H,1-2,5,10-11H2,(H,21,28)(H,22,29) C12220 cpd09000 MNXM62860 Myxochelin B Myxochelin B C20H26N3O6 404 ModelSEED 1 1 0 null 0 -155.29 2.58199 null null null [NH3+]C[C@@H](NC(=O)c1cccc(c1O)O)CCCCNC(=O)c1cccc(c1O)O QTARRKFUMCSVOF-LBPRGKRZSA-O 7061;31878 InChI=1S/C20H25N3O6/c21-11-12(23-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-22-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,24-27H,1-2,5,10-11,21H2,(H,22,28)(H,23,29)/p+1/t12-/m0/s1 C12221 cpd09001 MNXM56944 Hydroxysanguinarine Hydroxysanguinarine C20H13NO5 347 ModelSEED 0 1 0 null 0 -83.849 6.45463 null null null Cn1c(=O)c2c3OCOc3ccc2c2c1c1cc3OCOc3cc1cc2 UFHGABBBZRPRJV-UHFFFAOYSA-N 31679 InChI=1S/C20H13NO5/c1-21-18-12(3-2-10-6-15-16(7-13(10)18)25-8-24-15)11-4-5-14-19(26-9-23-14)17(11)20(21)22/h2-7H,8-9H2,1H3 C12222 cpd09002 MNXM63837 N-Methyl-2,3,7,8-tetramethoxy-5,6-dihydrobenzophenathridine-6- ethanoic acid N-Methyl-2,3,7,8-tetramethoxy-5,6-dihydrobenzophenathridine-6- ethanoic acid C24H24NO6 422 ModelSEED -1 1 0 null 0 -81.179 3.87734 null null null COc1cc2ccc3c(c2cc1OC)N(C)[C@H](c1c3ccc(c1OC)OC)CC(=O)[O-] ITTVQFYNAAJGHT-KRWDZBQOSA-M 31881 InChI=1S/C24H25NO6/c1-25-17(12-21(26)27)22-14(8-9-18(28-2)24(22)31-5)15-7-6-13-10-19(29-3)20(30-4)11-16(13)23(15)25/h6-11,17H,12H2,1-5H3,(H,26,27)/p-1/t17-/m0/s1 C12223 cpd09003 MNXM63838 N-Methyl-2,3,7,8-tetramethoxybenzophenanthridine-6(5H)-one N-Methyl-2,3,7,8-tetramethoxybenzophenanthridine-6(5H)-one C22H21NO5 379 ModelSEED 0 1 0 null 0 -50.489 3.90269 null null null COc1cc2ccc3c(c2cc1OC)n(C)c(=O)c1c3ccc(c1OC)OC OTYYIACHHIZJSL-UHFFFAOYSA-N 31884 InChI=1S/C22H21NO5/c1-23-20-14(7-6-12-10-17(26-3)18(27-4)11-15(12)20)13-8-9-16(25-2)21(28-5)19(13)22(23)24/h6-11H,1-5H3 C12224 cpd09004 MNXM38925 Oxychelerythrine Oxychelerythrine C21H17NO5 363 ModelSEED 0 1 0 null 0 -67.169 4.74891 null null null COc1c(OC)ccc2c1c(=O)n(C)c1c2ccc2c1cc1OCOc1c2 IHTXRYTWDARUKX-UHFFFAOYSA-N 31141 InChI=1S/C21H17NO5/c1-22-19-13(5-4-11-8-16-17(9-14(11)19)27-10-26-16)12-6-7-15(24-2)20(25-3)18(12)21(22)23/h4-9H,10H2,1-3H3 C12225 cpd09005 MNXM64914 Norchelerythrine Norchelerythrine C20H15NO4 333 ModelSEED 0 1 0 null 0 -28.989 4.73033 null null null COc1c(OC)ccc2c1cnc1c2ccc2c1cc1OCOc1c2 JGUNQXPMULKFNY-UHFFFAOYSA-N 31917 InChI=1S/C20H15NO4/c1-22-16-6-5-12-13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21-9-15(12)20(16)23-2/h3-9H,10H2,1-2H3 C12226 cpd09006 MNXM46264 Chelerythrine Chelerythrine C21H18NO4 348 ModelSEED 1 1 0 null 0 -23.309 4.74972 null null null COc1c(OC)ccc2c1c[n+](C)c1c2ccc2c1cc1OCOc1c2 LLEJIEBFSOEYIV-UHFFFAOYSA-N 78373;31388 InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1 C12227 CPD-16782 cpd09007 MNXM81483 Sanguilutine Sanguilutine C23H24NO5 394 ModelSEED 1 1 0 null 0 -31.459 4.18659 null null null COc1cc2ccc3c(c2cc1OC)[n+](C)cc1c3c(OC)cc(c1OC)OC QXVJDCUNQFSDBQ-UHFFFAOYSA-N 32116 InChI=1S/C23H24NO5/c1-24-12-16-21(19(27-4)11-20(28-5)23(16)29-6)14-8-7-13-9-17(25-2)18(26-3)10-15(13)22(14)24/h7-12H,1-6H3/q+1 C12228 cpd09008 MNXM46268 Chelilutine Chelilutine C22H20NO5 378 ModelSEED 1 1 0 null 0 -48.139 4.87272 null null null COc1cc(OC)c(c2c1c1ccc3c(c1[n+](c2)C)cc1c(c3)OCO1)OC LZJHNXHYKRKCDZ-UHFFFAOYSA-N 31390 InChI=1S/C22H20NO5/c1-23-10-15-20(18(24-2)9-19(25-3)22(15)26-4)13-6-5-12-7-16-17(28-11-27-16)8-14(12)21(13)23/h5-10H,11H2,1-4H3/q+1 C12229 cpd09009 MNXM81485 Sanguirubine Sanguirubine C22H20NO5 378 ModelSEED 1 1 0 null 0 -48.139 4.87272 null null null COc1cc2c(cc1OC)ccc1c2[n+](C)cc2c1c(OC)cc1c2OCO1 FUAPOWMHFINSMM-UHFFFAOYSA-N 32118 InChI=1S/C22H20NO5/c1-23-10-15-20(18(26-4)9-19-22(15)28-11-27-19)13-6-5-12-7-16(24-2)17(25-3)8-14(12)21(13)23/h5-10H,11H2,1-4H3/q+1 C12230 cpd09011 MNXM81484 Sanguinine Sanguinine C16H19NO3 273 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1C=C[C@@]23[C@H](C1)Oc1c3c(ccc1O)C[NH+](CC2)C OYSGWKOGUVOGFQ-RBOXIYTFSA-O 32117 InChI=1S/C16H19NO3/c1-17-7-6-16-5-4-11(18)8-13(16)20-15-12(19)3-2-10(9-17)14(15)16/h2-5,11,13,18-19H,6-9H2,1H3/p+1/t11-,13-,16-/m0/s1 C12232 CPD-19442 cpd09012 MNXM60713 Lycoramine Lycoramine C17H23NO3 289 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc2c3c1O[C@@H]1[C@]3(CC[C@@H](C1)O)CC[NH+](C2)C GJRMHIXYLGOZSE-JDFRZJQESA-O 31789 InChI=1S/C17H23NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-4,12,14,19H,5-10H2,1-2H3/p+1/t12-,14-,17-/m0/s1 C12233 cpd09013 MNXM52355 Epinorlycoramine Epinorlycoramine C16H21NO3 275 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc2c3c1O[C@@H]1[C@@]3(CC[NH2+]C2)CC[C@H](C1)O LBIHNERKYNXGRF-FFSVYQOJSA-O 31544 InChI=1S/C16H21NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-3,11,13,17-18H,4-9H2,1H3/p+1/t11-,13+,16+/m1/s1 C12234 cpd09014 MNXM42858 Assoanine Assoanine C17H17NO2 267 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc2c(cc1OC)CN1c3c2cccc3CC1 JSGDAMUNBMFHFH-UHFFFAOYSA-N 31241 InChI=1S/C17H17NO2/c1-19-15-8-12-10-18-7-6-11-4-3-5-13(17(11)18)14(12)9-16(15)20-2/h3-5,8-9H,6-7,10H2,1-2H3 C12235 cpd09015 MNXM66087 Oxoassoanine Oxoassoanine C17H15NO3 281 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc2c(cc1OC)c(=O)n1c3c2cccc3CC1 PENHARRUWVHIOQ-UHFFFAOYSA-N 31948 InChI=1S/C17H15NO3/c1-20-14-8-12-11-5-3-4-10-6-7-18(16(10)11)17(19)13(12)9-15(14)21-2/h3-5,8-9H,6-7H2,1-2H3 C12236 cpd09016 MNXM35362 2-O-Acetylpseudolycorine 2-O-Acetylpseudolycorine C18H21NO5 331 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc2C[NH+]3CCC4=C[C@@H]([C@H]([C@@H](c2cc1O)[C@H]34)O)OC(=O)C GLXYETATWBSVGO-WNRNVDISSA-O 31086 InChI=1S/C18H21NO5/c1-9(20)24-15-5-10-3-4-19-8-11-6-14(23-2)13(21)7-12(11)16(17(10)19)18(15)22/h5-7,15-18,21-22H,3-4,8H2,1-2H3/p+1/t15-,16-,17+,18+/m0/s1 C12237 cpd09017 MNXM67603 Papyramine Papyramine C18H23NO4 317 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1C=C[C@]23[CH](C1)[NH+](CC2)[CH](c1c3cc(OC)c(c1)OC)O JFWCEOZJEWNPOW-GQOQCBKBSA-O 31961 InChI=1S/C18H23NO4/c1-21-11-4-5-18-6-7-19(16(18)8-11)17(20)12-9-14(22-2)15(23-3)10-13(12)18/h4-5,9-11,16-17,20H,6-8H2,1-3H3/p+1/t11-,16?,17?,18+/m1/s1 C12238 cpd09018 MNXM39613 9-O-Demethyl-2alpha-hydroxyhomolycorine 9-O-Demethyl-2alpha-hydroxyhomolycorine C17H19NO5 317 ModelSEED 0 1 0 null 0 -82.49 3.14857 null null null COc1cc2C(=O)O[C@H]3[C@@H](c2cc1O)[C@H]1C(=C[C@@H]3O)CC[NH+]1C QOGSPMDZSUNSAJ-ARLBYUKCSA-O 31153 InChI=1S/C17H19NO5/c1-18-4-3-8-5-12(20)16-14(15(8)18)9-6-11(19)13(22-2)7-10(9)17(21)23-16/h5-7,12,14-16,19-20H,3-4H2,1-2H3/p+1/t12-,14-,15+,16+/m0/s1 C12239 cpd09019 MNXM51673 Dubiusine Dubiusine C23H27NO8 445 ModelSEED 0 1 0 null 0 -192.19 3.279 null null null COc1cc2C(=O)O[C@H]3[C@@H](c2cc1OC(=O)C[CH](O)C)[C@H]1C(=C[C@@H]3OC(=O)C)CC[NH+]1C FBWQZJWDTGIERI-MIYFKOFASA-O 31525 InChI=1S/C23H27NO8/c1-11(25)7-19(27)31-17-9-14-15(10-16(17)29-4)23(28)32-22-18(30-12(2)26)8-13-5-6-24(3)21(13)20(14)22/h8-11,18,20-22,25H,5-7H2,1-4H3/p+1/t11?,18-,20-,21+,22+/m0/s1 C12240 cpd09020 MNXM65175 O-Methyllycorenine O-Methyllycorenine C19H25NO4 331 ModelSEED 0 1 0 null 0 -14.06 3.43015 null null null CO[C@H]1O[C@@H]2CC=C3[C@H]([C@@H]2c2c1cc(OC)c(c2)OC)[NH+](C)CC3 ABEASKLJNCROIZ-AXUOBQJMSA-O 31928 InChI=1S/C19H25NO4/c1-20-8-7-11-5-6-14-17(18(11)20)12-9-15(21-2)16(22-3)10-13(12)19(23-4)24-14/h5,9-10,14,17-19H,6-8H2,1-4H3/p+1/t14-,17-,18-,19+/m1/s1 C12241 cpd09021 MNXM46267 Chelidonine Chelidonine C20H19NO5 353 ModelSEED 0 1 0 null 0 -72.81 6.38589 null null null CN1Cc2c([C@@H]3[C@H]1c1cc4OCOc4cc1C[C@@H]3O)ccc1c2OCO1 GHKISGDRQRSCII-ZOCIIQOWSA-N 31389 InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1 C12242 cpd09022 MNXM30208 (+/-)-gamma-Lycorane (+/-)-gamma-Lycorane C16H19NO2 257 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C1C[C@@H]2CC[NH+]3[C@@H]2[CH](C1)c1cc2OCOc2cc1C3 UPCSAMZZCYKRAB-BKSIRQEFSA-O 31026 InChI=1S/C16H19NO2/c1-2-10-4-5-17-8-11-6-14-15(19-9-18-14)7-13(11)12(3-1)16(10)17/h6-7,10,12,16H,1-5,8-9H2/p+1/t10-,12?,16+/m1/s1 C12243 cpd09023 MNXM36354 3-Buten-1-amine 3-Buten-1-amine C4H10N 72 ModelSEED 1 1 0 null 0 16.66 0.47451 null null null C=CCC[NH3+] ASVKKRLMJCWVQF-UHFFFAOYSA-O 31108 InChI=1S/C4H9N/c1-2-3-4-5/h2H,1,3-5H2/p+1 C12244 cpd09024 MNXM61828 Methyl5-(but-3-en-1-yl)amino-1,3,4-oxadiazole-2-carboxylate Methyl5-(but-3-en-1-yl)amino-1,3,4-oxadiazole-2-carboxylate C8H11N3O3 197 ModelSEED 0 1 0 null 0 -55.37 1.93445 null null null COC(=O)c1nnc(o1)NCCC=C RYZCYLNZNIEFLI-UHFFFAOYSA-N 31833 InChI=1S/C8H11N3O3/c1-3-4-5-9-8-11-10-6(14-8)7(12)13-2/h3H,1,4-5H2,2H3,(H,9,11) C12245 cpd09025 MNXM7715 Protorifamycin I Protorifamycin I C35H44NO10 638 ModelSEED -1 1 0 null 0 -212.9 3.4294 null null null OC/C/1=C\[CH](C)C(=O)c2c3C(=O)C=C(C(=O)c3cc(c2O)C)NC(=O)/C(=C\C=C[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)O)C)/C DWSNNJANRGBGNU-SMGNAMCTSA-M 32068 InChI=1S/C35H45NO10/c1-15-9-8-10-16(2)35(46)36-24-13-25(38)26-23(34(24)45)12-18(4)30(41)27(26)29(40)17(3)11-22(14-37)33(44)21(7)32(43)20(6)31(42)19(5)28(15)39/h8-13,15,19-22,28,31-33,37,39,41-44H,14H2,1-7H3,(H,36,46)/p-1/b9-8+,16-10-,17-11+/t15-,19+,20+,21-,22+,28-,31+,32-,33+/m0/s1 C12246 cpd09026 MNXM3354 Rifamycin W Rifamycin W C35H44NO11 654 ModelSEED -1 1 0 null 0 -252.38 3.54979 null null null OC/C/1=C\[CH](C)C(=O)c2c3C(=O)C=C(C(=O)c3c(c(c2O)C)O)NC(=O)/C(=C\C=C[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)O)C)/C PHKOJKSYBBXXED-OCENJLCRSA-M 32099 InChI=1S/C35H45NO11/c1-14-9-8-10-15(2)35(47)36-22-12-23(38)24-25(32(44)20(7)33(45)26(24)34(22)46)28(40)16(3)11-21(13-37)31(43)19(6)30(42)18(5)29(41)17(4)27(14)39/h8-12,14,17-19,21,27,29-31,37,39,41-45H,13H2,1-7H3,(H,36,47)/p-1/b9-8+,15-10-,16-11+/t14-,17+,18+,19-,21+,27-,29+,30-,31+/m0/s1 C12247 CPD-10243 cpd09027 MNXM1805 5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate 5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate C5H5N4O5 201 ModelSEED -1 1 0 null 0 -184.24 1.59004 null null null NC(=O)NC1=NC(=O)NC1(O)C(=O)[O-] WHKYNCPIXMNTRQ-UHFFFAOYSA-M HMDB59663 31132;58639 InChI=1S/C5H6N4O5/c6-3(12)7-1-5(14,2(10)11)9-4(13)8-1/h14H,(H,10,11)(H4,6,7,8,9,12,13)/p-1 C12248 5houdic;houdic CPD-5821 cpd09028 MNXM3628 Kaempferol 3-O-glucoside Kaempferol 3-O-glucoside C21H20O11 448 ModelSEED 0 1 0 null 0 -304.78 3.18677 null null null OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)[O-])c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O JPUKWEQWGBDDQB-QSOFNFLRSA-M HMDB37429 30200;132836;31745 InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/p-1/t13-,15-,17+,18-,21+/m1/s1 C12249 CPD1F-453 cpd09029 MNXM42127 Anhydrolycorinone Anhydrolycorinone C16H11NO3 265 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1c2cc3OCOc3cc2c2c3n1CCc3ccc2 UJOHABFHKQHIKS-UHFFFAOYSA-N 31222 InChI=1S/C16H11NO3/c18-16-12-7-14-13(19-8-20-14)6-11(12)10-3-1-2-9-4-5-17(16)15(9)10/h1-3,6-7H,4-5,8H2 C12250 cpd09030 MNXM35195 2-Iodo-6-methoxyphenol 2-Iodo-6-methoxyphenol C7H7IO2 250 ModelSEED 0 1 0 null 0 -16.11 1.68672 null null null COc1cccc(c1O)I WPCCNGLWDCQRSM-UHFFFAOYSA-N 31084 InChI=1S/C7H7IO2/c1-10-6-4-2-3-5(8)7(6)9/h2-4,9H,1H3 C12251 cpd09031 MNXM34912 2-Bromo-5-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxy-N- methylbenzamide 2-Bromo-5-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxy-N- methylbenzamide C17H18BrNO4 380 ModelSEED 0 1 0 null 0 -56.33 2.76757 null null null COc1cc(Br)c(cc1O)C(=O)N(CCc1ccc(cc1)O)C CRZBVPSGSPBXEZ-UHFFFAOYSA-N 31077 InChI=1S/C17H18BrNO4/c1-19(8-7-11-3-5-12(20)6-4-11)17(22)13-9-15(21)16(23-2)10-14(13)18/h3-6,9-10,20-21H,7-8H2,1-2H3 C12252 cpd09032 MNXM64957 Norsanguinine Norsanguinine C15H17NO3 259 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1C=C[C@@]23[C@H](C1)Oc1c3c(C[NH2+]CC2)ccc1O UAJBMQOTHJIJOI-WBIUFABUSA-O 31920 InChI=1S/C15H17NO3/c17-10-3-4-15-5-6-16-8-9-1-2-11(18)14(13(9)15)19-12(15)7-10/h1-4,10,12,16-18H,5-8H2/p+1/t10-,12-,15-/m0/s1 C12253 cpd09033 MNXM30143 (+)-Plicamine (+)-Plicamine C26H26N2O6 462 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@H]1C=C[C@]23[C@H](C1)N(C)C(=O)[C@H]2N(CCc1ccc(cc1)O)C(=O)c1c3cc2OCOc2c1 SWPVBBHHDCMHLN-IRJLPVGZSA-N 31019 InChI=1S/C26H26N2O6/c1-27-22-11-17(32-2)7-9-26(22)19-13-21-20(33-14-34-21)12-18(19)24(30)28(23(26)25(27)31)10-8-15-3-5-16(29)6-4-15/h3-7,9,12-13,17,22-23,29H,8,10-11,14H2,1-2H3/t17-,22-,23+,26-/m0/s1 C12254 cpd09034 MNXM39095 7-Deoxypancratistatin 7-Deoxypancratistatin C14H15NO7 309 ModelSEED 0 1 0 null 0 -214.29 3.64227 null null null O[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H]([C@@H]1O)NC(=O)c1c2cc2OCOc2c1 GVGWJJOWWDRYOF-DZDPUUJWSA-N 31142 InChI=1S/C14H15NO7/c16-10-8-4-1-6-7(22-3-21-6)2-5(4)14(20)15-9(8)11(17)13(19)12(10)18/h1-2,8-13,16-19H,3H2,(H,15,20)/t8-,9-,10-,11+,12+,13+/m1/s1 C12255 cpd09035 MNXM30047 (+)-2,7-Dideoxypancratistatin (+)-2,7-Dideoxypancratistatin C14H15NO6 293 ModelSEED 0 1 0 null 0 -174.45 3.60714 null null null O[C@H]1C[C@@H](O)[C@H]([C@H]2[C@H]1c1cc3OCOc3cc1C(=O)N2)O DAJUDMPFTLBNMJ-SVUNVAICSA-N 31017 InChI=1S/C14H15NO6/c16-7-3-8(17)13(18)12-11(7)5-1-9-10(21-4-20-9)2-6(5)14(19)15-12/h1-2,7-8,11-13,16-18H,3-4H2,(H,15,19)/t7-,8+,11-,12+,13+/m0/s1 C12256 cpd09036 MNXM56613 (+/-)-Homochelidonine (+/-)-Homochelidonine C21H23NO5 369 ModelSEED 0 1 0 null 0 -56.13 4.62877 null null null COc1c(OC)ccc2c1CN(C)[C@H]1[C@@H]2[C@@H](O)Cc2c1cc1OCOc1c2 MADYLZJCRKUBIK-RYGJVYDSSA-N 31025 InChI=1S/C21H23NO5/c1-22-9-14-12(4-5-16(24-2)21(14)25-3)19-15(23)6-11-7-17-18(27-10-26-17)8-13(11)20(19)22/h4-5,7-8,15,19-20,23H,6,9-10H2,1-3H3/t15-,19-,20+/m0/s1 C12257 cpd09037 MNXM42600 Arnottin II Arnottin II C20H14O7 366 ModelSEED 0 1 0 null 0 -145.47 5.35186 null null null COc1c(OC)ccc2c1C(=O)O[C@@]12C=Cc2c(C1=O)cc1c(c2)OCO1 JEHSMJTYFMMHKE-HXUWFJFHSA-N 31238 InChI=1S/C20H14O7/c1-23-13-4-3-12-16(17(13)24-2)19(22)27-20(12)6-5-10-7-14-15(26-9-25-14)8-11(10)18(20)21/h3-8H,9H2,1-2H3/t20-/m1/s1 C12258 cpd09038 MNXM30152 (+)-Sceletium A4 (+)-Sceletium A4 C20H24N2O2 324 ModelSEED 0 1 0 null 0 72.82 4.16783 null null null COc1ccc(cc1OC)[C@@]12CC[NH+]([C@H]2c2c(CC1)nccc2)C VDUITLSRHOBYKB-PMACEKPBSA-O 31020 InChI=1S/C20H24N2O2/c1-22-12-10-20(14-6-7-17(23-2)18(13-14)24-3)9-8-16-15(19(20)22)5-4-11-21-16/h4-7,11,13,19H,8-10,12H2,1-3H3/p+1/t19-,20-/m0/s1 C12259 cpd09039 MNXM30367 Tortuosamine Tortuosamine C20H27N2O2 327 ModelSEED 1 1 0 null 0 65.19 2.79152 null null null C[NH2+]CC[C@@]1(CCc2c(C1)cccn2)c1ccc(c(c1)OC)OC QFRVOGLOHJOHAY-HXUWFJFHSA-O 31030 InChI=1S/C20H26N2O2/c1-21-12-10-20(9-8-17-15(14-20)5-4-11-22-17)16-6-7-18(23-2)19(13-16)24-3/h4-7,11,13,21H,8-10,12,14H2,1-3H3/p+1/t20-/m1/s1 C12260 cpd09040 MNXM34385 2,3,4-Trioxycyclopentanone 2,3,4-Trioxycyclopentanone C14H26O4Si 286 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C[C@H]([C@H]2[C@@H]1OC(O2)(C)C)O[Si](C(C)(C)C)(C)C KXGMFTLLBZTKAO-UTUOFQBUSA-N 31068 InChI=1S/C14H26O4Si/c1-13(2,3)19(6,7)18-10-8-9(15)11-12(10)17-14(4,5)16-11/h10-12H,8H2,1-7H3/t10-,11-,12+/m1/s1 C12261 cpd09041 MNXM37117 4,4-Disubstituted cyclohexenone 4,4-Disubstituted cyclohexenone C19H25NO5 347 ModelSEED 0 1 0 null 0 -88.52 2.1108 null null null COC(=O)N(CC[C@@]1(CCC(=O)C=C1)c1ccc(c(c1)OC)OC)C CKDCKFZTWLVMGR-LJQANCHMSA-N 31123 InChI=1S/C19H25NO5/c1-20(18(22)25-4)12-11-19(9-7-15(21)8-10-19)14-5-6-16(23-2)17(13-14)24-3/h5-7,9,13H,8,10-12H2,1-4H3/t19-/m1/s1 C12262 cpd09042 MNXM37267 1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene 1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene C13H16O3 220 ModelSEED 0 1 0 null 0 0.81 1.8484 null null null C=CCO/C=C/c1ccc(c(c1)OC)OC LLOQMOYWWWKULV-VQHVLOKHSA-N 31036 InChI=1S/C13H16O3/c1-4-8-16-9-7-11-5-6-12(14-2)13(10-11)15-3/h4-7,9-10H,1,8H2,2-3H3/b9-7+ C12263 cpd09043 MNXM38499 6-(2-Methoxyvinyl)benzo[1,3]dioxole-5-carboxylic acid 6-(2-Methoxyvinyl)benzo[1,3]dioxole-5-carboxylic acid C11H9O5 221 ModelSEED -1 1 0 null 0 -123.44 2.43307 null null null [O-]C(=O)c1cc2OCOc2cc1/C=C/OC VMSMVFCULXKAAA-NSCUHMNNSA-M 31140 InChI=1S/C11H10O5/c1-14-3-2-7-4-9-10(16-6-15-9)5-8(7)11(12)13/h2-5H,6H2,1H3,(H,12,13)/p-1/b3-2+ C12264 cpd09044 MNXM60056 Lichenysin D Lichenysin D C42H70N8O12R 879 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC[CH]([C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[CH](OC1=O)*)CCC(=O)N)CC(C)C)CC(C)C)C(C)C)C 31774 C12265 cpd09045 MNXM58479 Iturin A Iturin A C37H51N12O14R 888 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1NC(=O)[C@@H](CC(=O)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)N)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C[CH](NC1=O)*)CC(=O)N)Cc1ccc(cc1)O)CC(=O)N 31737 C12266 cpd09046 MNXM43232 Bacillomycin D Bacillomycin D C37H50N10O15R 875 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)N)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C[CH](NC(=O)[C@@H](NC1=O)[CH](O)C)*)CC(=O)N)Cc1ccc(cc1)O 31250 C12267 cpd09047 MNXM83230 Syringomycin Syringomycin C45H68ClN14O17R 1112 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]CC[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)/C(=C/C)/NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)CC[NH3+])CCCNC(=[NH2+])N)Cc1ccccc1)[C@@H](C(=O)[O-])O)[C@@H](CCl)O)NC(=O)C[CH](O)* 32174 C12268 cpd09048 MNXM19715 NMDA NMDA C5H8NO4 146 ModelSEED -1 1 0 null 0 -157.2 0.949886 null null null C[NH2+][C@@H](C(=O)[O-])CC(=O)[O-] HOKKHZGPKSLGJE-GSVOUGTGSA-M HMDB02393 5687529 31882;164776 InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/p-1/t3-/m1/s1 C12269 CPD-10705 cpd09049 MNXM12359 NAAG NAAG C11H13N2O8 301 ModelSEED -3 1 0 null 0 -302.33 1.40025 null null null [O-]C(=O)CC[C@@H](C(=O)[O-])NC(=O)[C@@H](NC(=O)C)CC(=O)[O-] OPVPGKGADVGKTG-BQBZGAKWSA-K HMDB01067 5693762 73688;76931;95120 InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)/p-3/t6-,7-/m0/s1 C12270 CPD-13266 cpd09050 MNXM42487 Arachidonoyl dopamine Arachidonoyl dopamine C28H41NO3 439 ModelSEED 0 1 0 null 0 38.63 2.53288 null null null CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1ccc(c(c1)O)O MVVPIAAVGAWJNQ-DOFZRALJSA-N 31231 InChI=1S/C28H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,15-16,20-21,24,30-31H,2-5,8,11,14,17-19,22-23H2,1H3,(H,29,32)/b7-6-,10-9-,13-12-,16-15- C12271 cpd09051 MNXM63917 N-Oleoyl dopamine N-Oleoyl dopamine C26H43NO3 417 ModelSEED 0 1 0 null 0 -31.69 1.94037 null null null CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(c(c1)O)O QQBPLXNESPTPNU-KTKRTIGZSA-N 31883 InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h9-10,18-19,22,28-29H,2-8,11-17,20-21H2,1H3,(H,27,30)/b10-9- C12272 cpd09053 MNXM94569 Calcium hydroxide Calcium hydroxide H2CaO2 74 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O.O.[Ca+2] InChI=1S/Ca.H4O2/h;2*1H2/q+2;; cpd09054 MNXM154926 Copper gluconate Copper gluconate C12H22O14 390 ModelSEED -2 1 0 null 0 -537.32 1.7793 null null null OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O.OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O.[Cu] OCUCCJIRFHNWBP-IYEMJOQQSA-L 31431 InChI=1S/2C6H12O7.Cu/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1 C12278 cpd09056 MNXM61737 Methyl acetyl ricinoleate Methyl acetyl ricinoleate C21H38O4 354 ModelSEED 0 1 0 null 0 -109.81 1.54264 null null null CCCCCC[CH](OC(=O)C)C/C=C\CCCCCCCC(=O)OC CMOYPQWMTBSLJK-KAMYIIQDSA-N 31831 InChI=1S/C21H38O4/c1-4-5-6-13-16-20(25-19(2)22)17-14-11-9-7-8-10-12-15-18-21(23)24-3/h11,14,20H,4-10,12-13,15-18H2,1-3H3/b14-11- C12280 cpd09057 MNXM160953 Saccharin sodium anhydrous Saccharin sodium anhydrous Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1[N-]S(=O)(=O)c2c1cccc2.[Na] WINXNKPZLFISPD-UHFFFAOYSA-M 32112 InChI=1S/C7H5NO3S.Na/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-4H,(H,8,9);/q;+1/p-1 C12284 cpd09058 MNXM82905 Sucralose Sucralose C12H19Cl3O8 396 ModelSEED 0 1 0 null 0 -286.75 2.88704 null null null ClC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CCl)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)Cl BAQAVOSOZGMPRM-QBMZZYIRSA-N HMDB31554 32159 InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1 C12285 CPD-5582 cpd09059 MNXM41318 alpha-Ionone alpha-Ionone C13H20O 192 ModelSEED 0 1 0 null 0 19.58 1.09469 null null null CC(=O)/C=C/[CH]1C(=CCCC1(C)C)C UZFLPKAIBPNNCA-BQYQJAHWSA-N HMDB59883 32319 InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+ C12286 cpd09060 MNXM5073 beta-Ionone beta-Ionone C13H20O 192 ModelSEED 0 1 0 null 0 16.34 1.39268 null null null CC(=O)/C=C/C1=C(C)CCCC1(C)C PSQYTAPXSHCGMF-BQYQJAHWSA-N HMDB36565 5164390 32325 InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+ C12287 CPD-7204 cpd09061 MNXM151943 alpha-Amylcinnamaldehyde alpha-Amylcinnamaldehyde C14H18O 202 ModelSEED 0 1 0 null 0 26.16 1.10052 null null null CCCCC/C(=C/c1ccccc1)/C=O HMKKIXGYKWDQSV-KAMYIIQDSA-N HMDB61830 32318 InChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b14-11- C12288 cpd09062 MNXM57800 Isoamyl isovalerate Isoamyl isovalerate C10H20O2 172 ModelSEED 0 1 0 null 0 -74.88 0.728832 null null null CC(CCOC(=O)CC(C)C)C XINCECQTMHSORG-UHFFFAOYSA-N HMDB30029 31727 InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3 C12289 cpd09063 MNXM52773 Ethyl isovalerate Ethyl isovalerate C7H14O2 130 ModelSEED 0 1 0 null 0 -77.93 0.582458 null null null CCOC(=O)CC(C)C PPXUHEORWJQRHJ-UHFFFAOYSA-N HMDB30028 31571 InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3 C12290 cpd09064 MNXM52785 Ethyl caprylate Ethyl caprylate C10H20O2 172 ModelSEED 0 1 0 null 0 -71.26 0.77675 null null null CCCCCCCC(=O)OCC YYZUSRORWSJGET-UHFFFAOYSA-N HMDB40195 87426;31574 InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3 C12292 cpd09065 MNXM724844 Isoamyl formate Isoamyl formate C6H12O2 116 ModelSEED 0 1 0 null 0 -52.58 0.543257 null null null O=COCCC(C)C XKYICAQFSCFURC-UHFFFAOYSA-N HMDB34163 31726 InChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3 C12293 cpd09066 MNXM723155 Geranyl formate Geranyl formate C11H18O2 182 ModelSEED 0 1 0 null 0 -2.69 1.10674 null null null O=COC/C=C(/CCC=C(C)C)\C FQMZVFJYMPNUCT-YRNVUSSQSA-N 31648 InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7+ C12294 cpd09067 MNXM47052 Citronellyl formate Citronellyl formate C11H20O2 184 ModelSEED 0 1 0 null 0 -24.49 0.81292 null null null O=COCC[CH](CCC=C(C)C)C DZNVIZQPWLDQHI-UHFFFAOYSA-N HMDB33371 31406 InChI=1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3 C12295 cpd09068 MNXM7451 iamac Isoamyl acetate C7H14O2 130 ModelSEED 0 1 0 null 0 -77.93 0.582458 null null null CC(CCOC(=O)C)C MLFHJEHSLIIPHL-UHFFFAOYSA-N HMDB31528 31725 InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3 C12296 iamac CPD-19626 cpd09069 MNXM507334 Cyclohexyl acetate Cyclohexyl acetate C8H14O2 142 ModelSEED 0 1 0 null 0 -58.21 1.32735 null null null CC(=O)OC1CCCCC1 YYLLIJHXUHJATK-UHFFFAOYSA-N HMDB31352;HMDB31403 31447;37277 InChI=1S/C8H14O2/c1-7(9)10-8-5-3-2-4-6-8/h8H,2-6H2,1H3 C12297 cpd09070 MNXM103876 Citronellyl acetate Citronellyl acetate C12H22O2 198 ModelSEED 0 1 0 null 0 -49.84 0.853657 null null null C[CH](CCC=C(C)C)CCOC(=O)C JOZKFWLRHCDGJA-UHFFFAOYSA-N HMDB34160;HMDB34844 70478 InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3 C12298 cpd09071 MNXM46840 Cinnamyl acetate Cinnamyl acetate C11H12O2 176 ModelSEED 0 1 0 null 0 -24.95 1.0998 null null null CC(=O)OC/C=C/c1ccccc1 WJSDHUCWMSHDCR-VMPITWQZSA-N HMDB29699 31402 InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3/b8-5+ C12299 CPD-15316 cpd09072 MNXM41593 alpha-Terpinyl acetate alpha-Terpinyl acetate C12H20O2 196 ModelSEED 0 1 0 null 0 -48.24 1.12677 null null null CC(=O)OC([CH]1CCC(=CC1)C)(C)C IGODOXYLBBXFDW-UHFFFAOYSA-N HMDB32051 32320 InChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3 C12300 cpd09073 MNXM44179 beta-Terpinyl acetate beta-Terpinyl acetate C12H20O2 196 ModelSEED 0 1 0 null 0 -38.95 1.31787 null null null CC(=O)OC1(C)CC[CH](CC1)C(=C)C URVNHQCLMBMWIW-UHFFFAOYSA-N 32327 InChI=1S/C12H20O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h11H,1,5-8H2,2-4H3 C12301 cpd09074 MNXM54333 gamma-Terpinyl acetate gamma-Terpinyl acetate C12H20O2 196 ModelSEED 0 1 0 null 0 -22.21 2.50111 null null null CC(=O)OC1(C)CCC(=C(C)C)CC1 ZKKBZSOYCMSYRW-UHFFFAOYSA-N 32346 InChI=1S/C12H20O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h5-8H2,1-4H3 C12302 cpd09075 MNXM12629 pheac Phenethyl acetate C10H12O2 164 ModelSEED 0 1 0 null 0 -44.11 0.907121 null null null CC(=O)OCCc1ccccc1 MDHYEMXUFSJLGV-UHFFFAOYSA-N HMDB33945 31988 InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3 C12303 pheac CPD-14529 cpd09076 MNXM16412 Butyl acetate Butyl acetate C6H12O2 116 ModelSEED 0 1 0 null 0 -77.74 0.543128 null null null CCCCOC(=O)C DKPFZGUDAPQIHT-UHFFFAOYSA-N HMDB31325 31328 InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3 C12304 CPD-13346 cpd09077 MNXM12250 Methyl salicylate Methyl salicylate C8H8O3 152 ModelSEED 0 1 0 null 0 -88.38 0.988909 null null null COC(=O)c1ccccc1O OSWPMRLSEDHDFF-UHFFFAOYSA-N HMDB34172 31832 InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3 C12305 CPD-6442 cpd09078 MNXM40858 Allyl cyclohexylpropionate Allyl cyclohexylpropionate C12H20O2 196 ModelSEED 0 1 0 null 0 -30.03 1.40544 null null null C=CCOC(=O)CCC1CCCCC1 TWXUTZNBHUWMKJ-UHFFFAOYSA-N HMDB40206 31188 InChI=1S/C12H20O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2,11H,1,3-10H2 C12306 cpd09079 MNXM7260 dcal Decanal C10H20O 156 ModelSEED 0 1 0 null 0 -21.09 0.729481 null null null CCCCCCCCCC=O KSMVZQYAVGTKIV-UHFFFAOYSA-N HMDB11623 31457 InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3 C12307 dcal CPD-8490 cpd09080 MNXM4597 Gibberellin 44 Gibberellin 44 C20H25O5 345 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)CCC[C@]2(C)C(=O)OC3 KSBJAONOPKRVRR-YTJHIPEWSA-M HMDB36901 28211;14308;24245;31651;5347;58554;59509 InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/p-1/t12-,13+,14+,17+,18+,19-,20-/m0/s1 C12308 CPD-638 cpd09081 MNXM52584 Esmeraldin A Esmeraldin A C30H19N4O5R 516 ModelSEED -2 1 0 null 0 10000000 10000000 null null null *O[CH](c1cccc2c1nc1c(n2)c(cc2c1[CH](C)c1cccc3c1n2c1cccc(c1[nH]3)C(=O)[O-])C(=O)[O-])C 31557 C12309 cpd09082 MNXM52585 Esmeraldin B Esmeraldin B C38H26N4O7 650 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(c1c(C)cccc1O)O[CH](c1cccc2c1nc1c(n2)c(cc2c1[CH](C)c1cccc3c1n2c1cccc(c1[nH]3)C(=O)[O-])C(=O)[O-])C UFEIYIBAKOKKBK-UHFFFAOYSA-L 31558 InChI=1S/C38H28N4O7/c1-17-8-4-15-28(43)29(17)38(48)49-19(3)21-10-6-12-24-31(21)41-34-30-18(2)20-9-5-13-25-35(20)42(27(30)16-23(37(46)47)33(34)39-24)26-14-7-11-22(36(44)45)32(26)40-25/h4-16,18-19,40,43H,1-3H3,(H,44,45)(H,46,47)/p-2 C12310 cpd09083 MNXM81499 Saphenamycin Saphenamycin C23H17N2O5 401 ModelSEED -1 1 0 null 0 -92.63 3.45094 null null null O=C(c1c(C)cccc1O)O[CH](c1cccc2c1nc1cccc(c1n2)C(=O)[O-])C AXHGAUSFRHOIGV-UHFFFAOYSA-M 32119 InChI=1S/C23H18N2O5/c1-12-6-3-11-18(26)19(12)23(29)30-13(2)14-7-4-9-16-20(14)24-17-10-5-8-15(22(27)28)21(17)25-16/h3-11,13,26H,1-2H3,(H,27,28)/p-1 C12311 cpd09084 MNXM1049 Indolin-2-one Indolin-2-one C8H7NO 133 ModelSEED 0 1 0 null 0 -1.78 1.53193 null null null O=C1Cc2c(N1)cccc2 JYGFTBXVXVMTGB-UHFFFAOYSA-N HMDB61918 216598 31697 InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10) C12312 CPD-6361 cpd09085 MNXM8432 cis-Cyclohexane-1,2-diol cis-Cyclohexane-1,2-diol C6H12O2 116 ModelSEED 0 1 0 null 0 -60.6 1.10737 null null null O[C@@H]1CCCC[C@@H]1O PFURGBBHAOXLIO-OLQVQODUSA-N 32329 InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6+ C12313 cpd09086 MNXM9842 1-Oxa-2-oxo-3-hydroxycycloheptane 1-Oxa-2-oxo-3-hydroxycycloheptane C6H10O3 130 ModelSEED 0 1 0 null 0 -94.94 1.28765 null null null O=C1OCCCC[CH]1O HUFRMAUWIZDZIJ-UHFFFAOYSA-N 31046 InChI=1S/C6H10O3/c7-5-3-1-2-4-9-6(5)8/h5,7H,1-4H2 C12314 cpd09087 MNXM5678 cis-Dihydroquercetin cis-Dihydroquercetin C15H12O7 304 ModelSEED 0 1 0 null 0 -193.13 2.44277 null null null Oc1cc2O[C@@H](c3ccc(c(c3)O)O)[C@H](C(=O)c2c(c1)O)O CXQWRCVTCMQVQX-GJZGRUSLSA-N 32330;60037 InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15-/m0/s1 C12316 CPD-10291 cpd09088 MNXM3246 D-Allothreonine D-Allothreonine C4H9NO3 119 ModelSEED 0 1 0 null 0 -124.34 0.414886 null null null [O-]C(=O)[C@H]([NH3+])[C@H](O)C AYFVYJQAPQTCCC-PWNYCUMCSA-N 32826;29378;31452;58645 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1 C12317 CPD-10303 cpd09089 MNXM7328 dTDP-3-amino-2,3,6-trideoxy-D-threo-hexopyranos-4-ulose dTDP-3-amino-2,3,6-trideoxy-D-threo-hexopyranos-4-ulose C16H24N3O13P2 528 ModelSEED -1 1 0 null 0 -605.24 2.77206 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@H](C)C(=O)[C@@H](C1)[NH3+])[O-])[O-])n1cc(C)c(=O)[nH]c1=O IVWGOICUSBJICO-OJEZURLMSA-M 32332 InChI=1S/C16H25N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-13,20H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-1/t8-,9-,10+,11-,12-,13-/m1/s1 C12318 CPD-14678 cpd09090 MNXM7327 dTDP-3-amino-2,3,6-trideoxy-C-methyl-D-erythro-hexopyranos-4-ulose dTDP-3-amino-2,3,6-trideoxy-C-methyl-D-erythro-hexopyranos-4-ulose C17H26N3O13P2 542 ModelSEED -1 1 0 null 0 -606.56 2.72156 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@H](C)C(=O)[C@@](C1)(C)[NH3+])[O-])[O-])n1cc(C)c(=O)[nH]c1=O LXNLHPYBLNFMEH-XXXNSVIPSA-M 32331 InChI=1S/C17H27N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-13,21H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-1/t9-,10+,11-,12-,13-,17+/m1/s1 C12319 CPD-16424 cpd09091 MNXM5731 dTDP-L-4-oxovancosamine dTDP-L-4-oxovancosamine C17H26N3O13P2 542 ModelSEED -1 1 0 null 0 -606.56 2.72156 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@@H](C)C(=O)[C@@](C1)(C)[NH3+])[O-])[O-])n1cc(C)c(=O)[nH]c1=O LXNLHPYBLNFMEH-VRLCQRPESA-M 32334 InChI=1S/C17H27N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-13,21H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-1/t9-,10-,11+,12+,13+,17-/m0/s1 C12320 CPD-16423 cpd09092 MNXM11463 dTDP-L-epivancosamine dTDP-L-epivancosamine C17H28N3O13P2 544 ModelSEED -1 1 0 null 0 -613.12 2.74617 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@@H](C)[C@@H]([C@@](C1)(C)[NH3+])O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O HRODALWRJULFHW-FMVYZHRWSA-M 75957;76056;32335 InChI=1S/C17H29N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-14,21-22H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-1/t9-,10-,11+,12+,13+,14-,17-/m0/s1 C12321 CPD-15746 cpd09093 MNXM11465 dTDP-L-vancosamine dTDP-L-vancosamine C17H28N3O13P2 544 ModelSEED -1 1 0 null 0 -613.12 2.74617 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@@H](C)[C@H]([C@@](C1)(C)[NH3+])O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O HRODALWRJULFHW-SWNFMPTGSA-M 32336;76839 InChI=1S/C17H29N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-14,21-22H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-1/t9-,10-,11+,12+,13+,14+,17-/m0/s1 C12322 CPD-16436 cpd09094 MNXM12045 L-4-Hydroxyphenylglycine L-4-Hydroxyphenylglycine C8H9NO3 167 ModelSEED 0 1 0 null 0 -92.15 0.896952 null null null [NH3+][C@@H](c1ccc(cc1)O)C(=O)[O-] LJCWONGJFPCTTL-ZETCQYMHSA-N 31755;41849 InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1 C12323 CPD-16508 cpd09095 MNXM6776 3,5-Dihydroxyphenylacetyl-CoA 3,5-Dihydroxyphenylacetyl-CoA C29H39N7O19P3S 914 ModelSEED -3 1 0 null 0 -827.92 3.71302 null null null O=C(NCCSC(=O)Cc1cc(O)cc(c1)O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O MAFTTXQJASXWBB-CECATXLMSA-J 31103;84554 InChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-4-3-19(39)31-5-6-59-20(40)9-15-7-16(37)10-17(38)8-15)12-52-58(49,50)55-57(47,48)51-11-18-23(54-56(44,45)46)22(41)28(53-18)36-14-35-21-25(30)33-13-34-26(21)36/h7-8,10,13-14,18,22-24,28,37-38,41-42H,3-6,9,11-12H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-4/t18-,22-,23-,24+,28-/m1/s1 C12324 CPD-17515 cpd09096 MNXM6777 3,5-Dihydroxyphenylglyoxylate 3,5-Dihydroxyphenylglyoxylate C8H5O5 181 ModelSEED -1 1 0 null 0 -157.95 1.12362 null null null O=C(c1cc(O)cc(c1)O)C(=O)[O-] IXVSXZQERGYQTA-UHFFFAOYSA-M 31104;75403;75210 InChI=1S/C8H6O5/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,9-10H,(H,12,13)/p-1 C12325 CPD-15753 cpd09097 MNXM174170 Scoulerine Scoulerine C19H21NO4 327 ModelSEED 0 1 0 null 0 -34.38 3.36974 null null null COc1cc2CCN3[CH](c2cc1O)Cc1c(C3)c(O)c(cc1)OC KNWVMRVOBAFFMH-UHFFFAOYSA-N 31033 InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3 C12326 cpd09098 MNXM59801 Laudanosoline Laudanosoline C17H19NO4 301 ModelSEED 0 1 0 null 0 -61.79 2.31778 null null null C[NH+]1CCc2c([CH]1Cc1ccc(c(c1)O)O)cc(c(c2)O)[O-] VHRSWCTVFBWHKE-UHFFFAOYSA-O 31764 InChI=1S/C17H19NO4/c1-18-5-4-11-8-16(21)17(22)9-12(11)13(18)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,19-22H,4-6H2,1H3/p+1 C12327 cpd09099 MNXM80727 Reticuline Reticuline C19H23NO4 329 ModelSEED 0 1 0 null 0 -32.49 2.43772 null null null COc1ccc(cc1O)C[CH]1[NH+](C)CCc2c1cc(O)c(c2)OC BHLYRWXGMIUIHG-UHFFFAOYSA-O 26533;32094 InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1 C12328 cpd09100 MNXM64954 Norreticuline Norreticuline C18H21NO4 315 ModelSEED 0 1 0 null 0 -44.76 2.40529 null null null COc1ccc(cc1O)C[CH]1[NH2+]CCc2c1cc(O)c(c2)OC FVEMXQCEJGGXJB-UHFFFAOYSA-O 46816;25596;31032 InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1 C12329 cpd09101 MNXM34400 2,3,9,10-Tetrahydroxyberbine 2,3,9,10-Tetrahydroxyberbine C17H17NO4 299 ModelSEED 0 1 0 null 0 -63.68 3.29125 null null null Oc1cc2CC[NH+]3[CH](c2cc1[O-])Cc1c(C3)c([O-])c(cc1)O TVKAUFJQMRSZFH-UHFFFAOYSA-N 31071 InChI=1S/C17H17NO4/c19-14-2-1-9-5-13-11-7-16(21)15(20)6-10(11)3-4-18(13)8-12(9)17(14)22/h1-2,6-7,13,19-22H,3-5,8H2 C12330 cpd09102 MNXM34399 2,3,9,10-Tetrahydroxyberberine 2,3,9,10-Tetrahydroxyberberine C17H14NO4 296 ModelSEED 1 1 0 null 0 -49.6 3.33893 null null null Oc1cc2c(cc1O)CCn1c2cc2ccc(c(=O)c2c1)O DAHMYCXNJSCLGA-UHFFFAOYSA-O 31070 InChI=1S/C17H13NO4/c19-14-2-1-9-5-13-11-7-16(21)15(20)6-10(11)3-4-18(13)8-12(9)17(14)22/h1-2,5-8H,3-4H2,(H3,19,20,21,22)/p+1 C12331 cpd09103 MNXM62156 Militarinone D Militarinone D C26H30NO4 420 ModelSEED -1 1 0 null 0 -9.17 2.94127 null null null CC[C@H](C[C@H](/C=C(/C=C/C=C/C(=O)c1c(=O)[nH]cc(c1O)c1ccc(cc1)O)\C)C)C GBZJQQUISHXMFL-YNFQZBBQSA-N 31853 InChI=1S/C26H31NO4/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-23(29)24-25(30)22(16-27-26(24)31)20-10-12-21(28)13-11-20/h6-13,15-17,19,28H,5,14H2,1-4H3,(H2,27,30,31)/b8-6+,9-7+,18-15+/t17-,19-/m1/s1 C12332 cpd09104 MNXM95307 Militarinone A Militarinone A C26H36NO6 458 ModelSEED -1 1 0 null 0 -80.32 2.85158 null null null CC[C@H](C[C@H](/C=C(/C=C/C=C/C(=O)c1c(O)n(O)cc(c1=O)[C@]1(O)CC[C@H](CC1)O)\C)C)C QQRXJJYMLPMZPS-FOBKFMRFSA-N 31850;66390;70183 InChI=1S/C26H36NO6/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-22(29)23-24(30)21(16-27(33)25(23)31)26(32)12-10-20(28)11-13-26/h6-9,15-17,19-20,28,30,32H,5,10-14H2,1-4H3/q-1/b8-6+,9-7+,18-15+/t17-,19-,20-,26+/m1/s1 C12333 cpd09105 MNXM106684 Militarinone B Militarinone B C26H32NO5 438 ModelSEED -1 1 0 null 0 -31.84 3.36881 null null null CC[C@H](C[C@H](/C=C(/C=C/C=C/C(=C/1\C(=O)N[CH](C1=O)[CH](c1ccc(cc1)O)O)/[O-])\C)C)C NKHVQSJVSMTQID-YNUTZCEOSA-M 70184;31851 InChI=1S/C26H33NO5/c1-5-16(2)14-18(4)15-17(3)8-6-7-9-21(29)22-25(31)23(27-26(22)32)24(30)19-10-12-20(28)13-11-19/h6-13,15-16,18,23-24,28-30H,5,14H2,1-4H3,(H,27,32)/p-1/b8-6+,9-7+,17-15+,22-21+/t16-,18-,23?,24?/m1/s1 C12334 cpd09106 MNXM62155 Militarinone C Militarinone C C26H32NO4 422 ModelSEED -1 1 0 null 0 6.2 3.35004 null null null CC[C@H](C[C@H](/C=C(/C=C/C=C/C(=C/1\C(=O)N[CH](C1=O)Cc1ccc(cc1)O)/[O-])\C)C)C OHRSQSHXRITGEV-WNHHMECXSA-M 31852 InChI=1S/C26H33NO4/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-23(29)24-25(30)22(27-26(24)31)16-20-10-12-21(28)13-11-20/h6-13,15,17,19,22,28-29H,5,14,16H2,1-4H3,(H,27,31)/p-1/b8-6+,9-7+,18-15+,24-23+/t17-,19-,22?/m1/s1 C12335 cpd09107 MNXM724609 Dioncophylline A Dioncophylline A C24H27NO3 377 ModelSEED 0 1 0 null 0 -2.339 3.267 null null null COc1cccc2c1c(OC)cc(c2c1ccc2c(c1O)[C@@H](C)[NH2+][C@@H](C2)C)C MXIZZLBQRBAZEX-HUUCEWRRSA-O 31504;66271;66272 InChI=1S/C24H27NO3/c1-13-11-20(28-5)23-17(7-6-8-19(23)27-4)21(13)18-10-9-16-12-14(2)25-15(3)22(16)24(18)26/h6-11,14-15,25-26H,12H2,1-5H3/p+1/t14-,15-/m1/s1 C12336 cpd09108 MNXM51080 Dioncophylline C Dioncophylline C C23H25NO3 363 ModelSEED 0 1 0 null 0 -16.989 3.18035 null null null COc1cc(C)c(c2c1c(O)ccc2)c1ccc(c2c1C[C@@H](C)[NH2+][C@@H]2C)[O-] NALOMJPIDNQZKW-ZIAGYGMSSA-O 31505;66274 InChI=1S/C23H25NO3/c1-12-10-20(27-4)23-16(6-5-7-18(23)25)21(12)15-8-9-19(26)22-14(3)24-13(2)11-17(15)22/h5-10,13-14,24-26H,11H2,1-4H3/p+1/t13-,14-/m1/s1 C12337 cpd09109 MNXM59164 Korupensamine A Korupensamine A C23H25NO4 379 ModelSEED 0 1 0 null 0 -56.469 3.35347 null null null COc1cc(C)cc2c1c(O)ccc2c1c(O)cc(c2c1C[C@@H](C)[NH2+][C@@H]2C)O JOXWHCNNDTWJPX-CHWSQXEVSA-O 31754 InChI=1S/C23H25NO4/c1-11-7-15-14(5-6-17(25)23(15)20(8-11)28-4)22-16-9-12(2)24-13(3)21(16)18(26)10-19(22)27/h5-8,10,12-13,24-27H,9H2,1-4H3/p+1/t12-,13-/m1/s1 C12338 cpd09110 MNXM51078 Triphyopeltine Triphyopeltine C23H25NO4 379 ModelSEED 0 1 0 null 0 -53.219 3.18097 null null null OCc1cc(OC)c2c(c1c1ccc3c(c1O)[C@@H](C)[NH2+][C@@H](C3)C)cccc2O ZQSUAGVTKAZDJV-CHWSQXEVSA-O 31503;471487 InChI=1S/C23H25NO4/c1-12-9-14-7-8-17(23(27)20(14)13(2)24-12)21-15(11-25)10-19(28-3)22-16(21)5-4-6-18(22)26/h4-8,10,12-13,24-27H,9,11H2,1-3H3/p+1/t12-,13-/m1/s1 C12339 cpd09111 MNXM42052 Ancistrotectorine Ancistrotectorine C26H31NO4 421 ModelSEED 0 1 0 null 0 -14.899 3.59725 null null null COc1cc2C[C@H](C)[NH+]([C@@H](c2c(c1c1c(C)cc2c(c1O)c(OC)ccc2)OC)C)C BHQAJMGEYYHIGV-JKSUJKDBSA-O 31213 InChI=1S/C26H31NO4/c1-14-11-17-9-8-10-19(29-5)23(17)25(28)21(14)24-20(30-6)13-18-12-15(2)27(4)16(3)22(18)26(24)31-7/h8-11,13,15-16,28H,12H2,1-7H3/p+1/t15-,16+/m0/s1 C12340 cpd09112 MNXM51081 Dioncophyllinol B Dioncophyllinol B C23H25NO4 379 ModelSEED 0 1 0 null 0 -56.829 3.21967 null null null COc1cc(C)cc2c1c(O)c(cc2)c1ccc2c(c1[O-])[C@@H](C)[NH2+][C@@H]([C@@H]2O)C NNCITNDNYQWFCU-ZNLKAECVSA-O 31506 InChI=1S/C23H25NO4/c1-11-9-14-5-6-15(23(27)20(14)18(10-11)28-4)16-7-8-17-19(22(16)26)12(2)24-13(3)21(17)25/h5-10,12-13,21,24-27H,1-4H3/p+1/t12-,13-,21+/m1/s1 C12341 cpd09113 MNXM42050 Ancistrobrevine A Ancistrobrevine A C27H33NO4 435 ModelSEED 0 1 0 null 0 -0.249 3.77728 null null null COc1cc2C[C@H](C)[NH+]([C@@H](c2c(c1c1ccc(c2c1cc(C)cc2OC)OC)OC)C)C PMARDQMILVWQBL-DLBZAZTESA-O 31212 InChI=1S/C27H33NO4/c1-15-11-20-19(9-10-21(29-5)25(20)22(12-15)30-6)26-23(31-7)14-18-13-16(2)28(4)17(3)24(18)27(26)32-8/h9-12,14,16-17H,13H2,1-8H3/p+1/t16-,17+/m0/s1 C12342 cpd09114 MNXM58328 Isoshinanolone Isoshinanolone C11H12O3 192 ModelSEED 0 1 0 null 0 -70.16 1.48967 null null null C[C@@H]1CC(=O)c2c([C@@H]1O)cccc2O YUPNHTWYVBHLMG-KSBSHMNSSA-N 31733 InChI=1S/C11H12O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-4,6,11-12,14H,5H2,1H3/t6-,11-/m1/s1 C12343 cpd09115 MNXM12429 1,8-Dihydroxy-3-methylnaphthalene 1,8-Dihydroxy-3-methylnaphthalene C11H10O2 174 ModelSEED 0 1 0 null 0 -41.199 2.21326 null null null Cc1cc2cccc(c2c(c1)O)O MXAXVWCKFBLVSU-UHFFFAOYSA-N 31041 InChI=1S/C11H10O2/c1-7-5-8-3-2-4-9(12)11(8)10(13)6-7/h2-6,12-13H,1H3 C12344 CPD-11688 cpd09116 MNXM32283 1,3-Dimethyl-6,8-isoquinolinediol 1,3-Dimethyl-6,8-isoquinolinediol C11H12NO2 190 ModelSEED 1 1 0 null 0 -18.72 1.96568 null null null Cc1[nH]c(C)c2c(c1)cc(cc2=O)O NFCOBHKSUZDTLE-UHFFFAOYSA-N 31039 InChI=1S/C11H11NO2/c1-6-3-8-4-9(13)5-10(14)11(8)7(2)12-6/h3-5,13-14H,1-2H3 C12345 cpd09117 MNXM32279 1,3-Dimethyl-8-isoquinolinol 1,3-Dimethyl-8-isoquinolinol C11H12NO 174 ModelSEED 1 1 0 null 0 20.76 1.90347 null null null Cc1cc2cccc(=O)c2c([nH]1)C VURVLXBBBLUBSZ-UHFFFAOYSA-O 31040 InChI=1S/C11H11NO/c1-7-6-9-4-3-5-10(13)11(9)8(2)12-7/h3-6,13H,1-2H3/p+1 C12346 cpd09118 MNXM91171 Deoxyribose triphosphate Deoxyribose triphosphate C5H10O13P3 371 ModelSEED -3 1 0 null 0 -770.28 1.20439 null null null O[C@H]1C[C@@H]([C@H](O1)COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])O VGYGUKCLUFVVQO-VPENINKCSA-J 31464;72943 InChI=1S/C5H13O13P3/c6-3-1-5(7)16-4(3)2-15-20(11,12)18-21(13,14)17-19(8,9)10/h3-7H,1-2H2,(H,11,12)(H,13,14)(H2,8,9,10)/p-4/t3-,4+,5+/m0/s1 C12347 DEOXYRIBOSE-TRIPHOSPHATE cpd09119 MNXM83783 Tetracenomycin F2 Tetracenomycin F2 C20H15O8 383 ModelSEED -1 1 0 null 0 -210.8 3.14615 null null null [O-]C(=O)CC(=O)Cc1cc2cc3cc(O)cc(c3c(c2c(c1C(=O)C)O)O)O OVIPDYYHLHEFDF-YIXHJXPBSA-L 32207;76159;77982 InChI=1S/C20H16O8/c1-8(21)16-10(4-13(23)7-15(25)26)2-9-3-11-5-12(22)6-14(24)17(11)20(28)18(9)19(16)27/h2,4-6,22-24,27H,3,7H2,1H3,(H,25,26)/p-2/b13-4+ C12366 CPD-15936 cpd09120 MNXM3365 Tetracenomycin F1 Tetracenomycin F1 C20H13O7 365 ModelSEED -1 1 0 null 0 -195.869 3.75831 null null null Oc1cc(O)c2c(c1)Cc1c(C2=O)c(O)c2c(c1)cc(c(c2C)C(=O)[O-])O BJSNGVYBQJIGRT-UHFFFAOYSA-M 32205;74931 InChI=1S/C20H14O7/c1-7-14-10(5-12(22)15(7)20(26)27)3-8-2-9-4-11(21)6-13(23)16(9)19(25)17(8)18(14)24/h3-6,21-24H,2H2,1H3,(H,26,27)/p-1 C12367 CPD-14353 cpd09121 MNXM4113 Tetracenomycin D3 Tetracenomycin D3 C20H11O8 379 ModelSEED -1 1 0 null 0 -232.249 3.90401 null null null Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)cc(c(c2C)C(=O)[O-])O OXCNORDLEQIUCT-UHFFFAOYSA-L 32202;74934;77990 InChI=1S/C20H12O8/c1-6-13-7(3-11(22)14(6)20(27)28)2-9-16(18(13)25)19(26)15-10(17(9)24)4-8(21)5-12(15)23/h2-5,21-23,25H,1H3,(H,27,28)/p-2 C12368 CPD-15532 cpd09122 MNXM3364 Tetracenomycin B3 Tetracenomycin B3 C21H13O8 393 ModelSEED -1 1 0 null 0 -217.599 3.91564 null null null COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)cc(c(c2C)C(=O)[O-])O NSKLWYCTXNPUBB-UHFFFAOYSA-M 32200 InChI=1S/C21H14O8/c1-7-14-8(4-12(22)15(7)21(27)28)3-10-17(19(14)25)20(26)16-11(18(10)24)5-9(29-2)6-13(16)23/h3-6,22-23,25H,1-2H3,(H,27,28)/p-1 C12369 CPD-16644 cpd09123 MNXM7796 Tetracenomycin E Tetracenomycin E C22H15O8 407 ModelSEED -1 1 0 null 0 -202.949 3.97639 null null null COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)cc(c(c2C)C(=O)[O-])OC UBGPMJPFKHUCCA-UHFFFAOYSA-M 32204 InChI=1S/C22H16O8/c1-8-15-9(5-14(30-3)16(8)22(27)28)4-11-18(20(15)25)21(26)17-12(19(11)24)6-10(29-2)7-13(17)23/h4-7,23,25H,1-3H3,(H,27,28)/p-1 C12370 CPD-16678 cpd09124 MNXM5942 Tetracenomycin A2 Tetracenomycin A2 C23H18O8 422 ModelSEED 0 1 0 null 0 -198.799 4.00757 null null null COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)cc(c(c2C)C(=O)OC)OC BXLGPMDGOMEFBX-UHFFFAOYSA-N 32197 InChI=1S/C23H18O8/c1-9-16-10(6-15(30-3)17(9)23(28)31-4)5-12-19(21(16)26)22(27)18-13(20(12)25)7-11(29-2)8-14(18)24/h5-8,24,26H,1-4H3 C12371 CPD-16677 cpd09125 MNXM12992 Tetracenomycin M Tetracenomycin M C19H16O7 356 ModelSEED 0 1 0 null 0 -182.92 4.05782 null null null O[CH]1Cc2cc3C(=O)c4cc(O)cc(c4C(=O)c3c(c2C(C1)(C)O)O)O WBICYHCOBLVBMM-UHFFFAOYSA-M 32208 InChI=1S/C19H16O7/c1-19(26)6-9(21)2-7-3-10-14(18(25)15(7)19)17(24)13-11(16(10)23)4-8(20)5-12(13)22/h3-5,9,20-22,25-26H,2,6H2,1H3/p-1 C12372 cpd09126 MNXM12991 Tetracenomycin F1 methylester Tetracenomycin F1 methylester C21H16O7 380 ModelSEED 0 1 0 null 0 -191.719 3.78501 null null null COC(=O)c1c(O)cc2c(c1C)c(O)c1c(c2)Cc2c(C1=O)c(O)cc(c2)O FHUWFKLKKCQTOL-UHFFFAOYSA-N 32206 InChI=1S/C21H16O7/c1-8-15-11(6-13(23)16(8)21(27)28-2)4-9-3-10-5-12(22)7-14(24)17(10)20(26)18(9)19(15)25/h4-7,22-25H,3H2,1-2H3 C12373 cpd09127 MNXM8521 Decarboxytetracenomycin F1 Decarboxytetracenomycin F1 C19H14O5 322 ModelSEED 0 1 0 null 0 -113.239 3.59561 null null null Oc1cc2Cc3cc4cc(O)cc(c4c(c3C(=O)c2c(c1)O)O)C QZJGAJSUXRIADY-UHFFFAOYSA-N 31458 InChI=1S/C19H14O5/c1-8-2-12(20)5-10-3-9-4-11-6-13(21)7-14(22)16(11)19(24)17(9)18(23)15(8)10/h2-3,5-7,20-23H,4H2,1H3 C12374 cpd09128 MNXM12990 Tetracenomycin D3 methylester Tetracenomycin D3 methylester C21H14O8 394 ModelSEED 0 1 0 null 0 -228.099 3.92972 null null null COC(=O)c1c(O)cc2c(c1C)c(O)c1c(c2)C(=O)c2c(C1=O)c(O)cc(c2)O RQYUIUSZANHVJK-UHFFFAOYSA-M 32203 InChI=1S/C21H14O8/c1-7-14-8(4-12(23)15(7)21(28)29-2)3-10-17(19(14)26)20(27)16-11(18(10)25)5-9(22)6-13(16)24/h3-6,22-24,26H,1-2H3/p-1 C12375 cpd09129 MNXM9137 Tetracenomycin D1 Tetracenomycin D1 C19H12O6 336 ModelSEED 0 1 0 null 0 -149.619 3.71677 null null null Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)cc(cc2C)O RZKZJERAFMFNMF-UHFFFAOYSA-M 32201 InChI=1S/C19H12O6/c1-7-2-9(20)3-8-4-11-16(18(24)14(7)8)19(25)15-12(17(11)23)5-10(21)6-13(15)22/h2-6,20-22,24H,1H3/p-1 C12376 CPD-16686 cpd09130 MNXM9136 Tetracenomycin B1 Tetracenomycin B1 C20H14O6 350 ModelSEED 0 1 0 null 0 -134.969 3.72899 null null null COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)cc(cc2C)O CXOLVKMMHKZPPM-UHFFFAOYSA-N 32198 InChI=1S/C20H14O6/c1-8-3-10(21)4-9-5-12-17(19(24)15(8)9)20(25)16-13(18(12)23)6-11(26-2)7-14(16)22/h3-7,21-22,24H,1-2H3 C12377 cpd09131 MNXM12988 Tetracenomycin B2 Tetracenomycin B2 C22H16O8 408 ModelSEED 0 1 0 null 0 -213.449 3.94429 null null null COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)cc(c(c2C)C(=O)OC)O IPQJRJBZGLDTMW-UHFFFAOYSA-N 32199 InChI=1S/C22H16O8/c1-8-15-9(5-13(23)16(8)22(28)30-3)4-11-18(20(15)26)21(27)17-12(19(11)25)6-10(29-2)7-14(17)24/h4-7,23-24,26H,1-3H3 C12378 CPD-16643 cpd09132 MNXM8217 8-Demethyltetracenomycin C 8-Demethyltetracenomycin C C22H18O11 458 ModelSEED 0 1 0 null 0 -345.079 6.7885 null null null COC1=CC(=O)[C@@]2([C@@]([C@@H]1O)(O)C(=O)c1c(C2=O)c(O)c2c(c1)cc(c(c2C)C(=O)OC)O)O DFURSAVCHZIKSU-STZQEDGTSA-N 31144 InChI=1S/C22H18O11/c1-7-13-8(5-10(23)14(7)20(29)33-3)4-9-15(16(13)25)19(28)21(30)12(24)6-11(32-2)18(27)22(21,31)17(9)26/h4-6,18,23,25,27,30-31H,1-3H3/t18-,21-,22-/m1/s1 C12379 CPD-16642 cpd09133 MNXM83784 Tetracenomycin X Tetracenomycin X C24H20O11 484 ModelSEED 0 1 0 null 0 -310.769 6.95275 null null null COC1=CC(=O)[C@@]2([C@@]([C@@H]1O)(O)C(=O)c1c(C2=O)c(O)c2c(c1)cc(c(c2C)C(=O)OC)OC)OC CCDBRFCICQZPPE-DNQXCXABSA-N 32209 InChI=1S/C24H20O11/c1-9-15-10(7-12(32-2)16(9)22(30)34-4)6-11-17(18(15)26)21(29)24(35-5)14(25)8-13(33-3)20(28)23(24,31)19(11)27/h6-8,26,31H,1-5H3/t23-,24-/m1/s1 C12380 CPD-16685 cpd09134 MNXM11482 Elloramycin A Elloramycin A C32H36O15 660 ModelSEED 0 1 0 null 0 -408.729 7.39973 null null null COC1=CC(=O)[C@@]2([C@@]([C@@H]1O)(O)C(=O)c1c(C2=O)c(O)c2c(c1)cc(c(c2C)C(=O)OC)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC)OC)OC)OC OYEXGNNKRQPUBW-FJYHMNRNSA-N 78288;31534 InChI=1S/C32H36O15/c1-12-19-14(10-16(20(12)29(38)44-7)47-30-25(43-6)24(42-5)23(41-4)13(2)46-30)9-15-21(22(19)34)28(37)32(45-8)18(33)11-17(40-3)27(36)31(32,39)26(15)35/h9-11,13,23-25,27,30,34,36,39H,1-8H3/t13-,23-,24+,25+,27+,30-,31+,32+/m0/s1 C12381 CPD-16637 cpd09135 MNXM722944 4-Demethylpremithramycinone 4-Demethylpremithramycinone C20H15O9 399 ModelSEED -1 1 0 null 0 -257.939 4.30893 null null null Oc1cc(O)c2c(c1)cc1c(c2O)C(=O)[C@]2([C@@H](C1)[C@H](O)C(=O)/C(=C(\C)/[O-])/C2=O)O PVBMPOWPNVAEKO-KAFSRPFYSA-M 31125 InChI=1S/C20H16O9/c1-6(21)12-17(26)15(24)10-4-8-2-7-3-9(22)5-11(23)13(7)16(25)14(8)19(28)20(10,29)18(12)27/h2-3,5,10,15,22-26,29H,4H2,1H3/p-1/t10-,15-,20+/m0/s1 C12382 cpd09136 MNXM6393 Premithramycinone Premithramycinone C21H17O9 413 ModelSEED -1 1 0 null 0 -243.289 4.3158 null null null CO[C@@H]1C(=O)/C(=C(\C)/[O-])/C(=O)[C@@]2([C@H]1Cc1cc3cc(O)cc(c3c(c1C2=O)O)O)O YGEWGLOEJMBKRL-NKTYFGPESA-M 32051 InChI=1S/C21H18O9/c1-7(22)13-17(26)18(30-2)11-5-9-3-8-4-10(23)6-12(24)14(8)16(25)15(9)20(28)21(11,29)19(13)27/h3-4,6,11,18,23-26,29H,5H2,1-2H3/p-1/t11-,18-,21+/m0/s1 C12383 CPD-13965 cpd09137 MNXM6394 Premithramycin A1 Premithramycin A1 C27H27O12 543 ModelSEED -1 1 0 null 0 -325.699 4.63078 null null null CO[C@@H]1C(=O)C(=C([C@@]2([C@H]1Cc1cc3cc(O)cc(c3c(c1C2=O)O)O)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O)[O-])C(=O)C RPAFQXAVFGSQFL-NYJNVLOGSA-M 32046 InChI=1S/C27H28O12/c1-9(28)18-23(34)24(37-3)14-6-12-4-11-5-13(29)7-15(30)19(11)22(33)20(12)26(36)27(14,25(18)35)39-17-8-16(31)21(32)10(2)38-17/h4-5,7,10,14,16-17,21,24,29-34H,6,8H2,1-3H3/p-1/t10-,14+,16-,17+,21-,24+,27-/m1/s1 C12384 CPD-13966 cpd09138 MNXM92602 Premithramycin A2' Premithramycin A2' C33H37O15 673 ModelSEED -1 1 0 null 0 -408.109 5.28137 null null null CO[C@@H]1C(=O)/C(=C(\C)/[O-])/C(=O)[C@@]2([C@H]1Cc1cc3cc(O)cc(c3c(c1C2=O)O)O)O[C@@H]1O[C@H](C)[C@H]([C@@H](C1)O[C@H]1C[C@@H](O)[C@H]([C@H](O1)C)O)O FANJWAKCIVIYMP-JYVXNHNOSA-M 32047 InChI=1S/C33H38O15/c1-11(34)23-29(41)30(44-4)17-7-15-5-14-6-16(35)8-18(36)24(14)28(40)25(15)32(43)33(17,31(23)42)48-22-10-20(27(39)13(3)46-22)47-21-9-19(37)26(38)12(2)45-21/h5-6,8,12-13,17,19-22,26-27,30,35-41H,7,9-10H2,1-4H3/p-1/t12-,13-,17+,19-,20-,21+,22+,26+,27-,30+,33-/m1/s1 C12385 CPD-14347 cpd09139 MNXM7694 Premithramycin A3 Premithramycin A3 C40H49O18 817 ModelSEED -1 1 0 null 0 -491.839 6.09204 null null null CO[C@@H]1C(=O)/C(=C(\C)/[O-])/C(=O)[C@@]2([C@H]1Cc1cc3cc(O)cc(c3c(c1C2=O)O)O)O[C@@H]1O[C@H](C)[C@H]([C@@H](C1)O[C@@H]1O[C@H](C)[C@@H]([C@@H](C1)O[C@@H]1O[C@H](C)[C@H]([C@@](C1)(C)O)O)O)O HEXWXHDQRMEJNB-QGYAIUEGSA-M 32049 InChI=1S/C40H50O18/c1-14(41)28-34(47)35(52-6)21-9-19-7-18-8-20(42)10-22(43)29(18)33(46)30(19)38(50)40(21,37(28)49)58-26-12-24(32(45)16(3)54-26)56-25-11-23(31(44)15(2)53-25)57-27-13-39(5,51)36(48)17(4)55-27/h7-8,10,15-17,21,23-27,31-32,35-36,42-48,51H,9,11-13H2,1-6H3/p-1/t15-,16-,17-,21+,23-,24-,25+,26+,27+,31+,32-,35+,36-,39+,40-/m1/s1 C12386 CPD-14348 cpd09141 MNXM92604 Premithramycin B Premithramycin B C53H71O24 1091 ModelSEED -1 1 0 null 0 -658.289 8.26146 null null null CO[C@@H]1C(=O)/C(=C(\C)/[O-])/C(=O)[C@@]2([C@H]1Cc1cc3cc(O[C@@H]4O[C@H](C)[C@H]([C@@H](C4)O[C@H]4C[C@@H](O)[C@@H]([C@H](O4)C)O)O)c(c(c3c(c1C2=O)O)O)C)O[C@@H]1O[C@H](C)[C@H]([C@@H](C1)O[C@@H]1O[C@H](C)[C@@H]([C@@H](C1)O[C@@H]1O[C@H](C)[C@H]([C@@](C1)(C)O)O)O)O HCTADUCAPFYREF-OFWAWROCSA-M 32050 InChI=1S/C53H72O24/c1-18-29(73-34-14-30(43(58)21(4)69-34)74-33-13-28(55)42(57)20(3)68-33)12-26-10-25-11-27-48(67-9)47(62)38(19(2)54)50(64)53(27,51(65)40(25)46(61)39(26)41(18)56)77-36-16-32(45(60)23(6)71-36)75-35-15-31(44(59)22(5)70-35)76-37-17-52(8,66)49(63)24(7)72-37/h10,12,20-24,27-28,30-37,42-45,48-49,55-63,66H,11,13-17H2,1-9H3/p-1/t20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,42-,43-,44+,45-,48+,49-,52+,53-/m1/s1 C12388 CPD-14352 cpd09142 MNXM12269 Mithramycin Mithramycin C52H76O24 1084 ModelSEED 0 1 0 null 0 -677.319 7.68826 null null null null CFCUWKMKBJTWLW-BKHRDMLASA-N HMDB15682 31856 InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,49+,50+,51-,52+/m1/s1 C12389 CPD-13955 cpd09143 MNXM5118 Dehydrorabelomycin Dehydrorabelomycin C19H12O5 320 ModelSEED 0 1 0 null 0 -110.139 3.61155 null null null Cc1cc(O)c2c(c1)cc(c1c2C(=O)c2cccc(c2C1=O)O)O PQVIKROZFPIERS-UHFFFAOYSA-N 31461 InChI=1S/C19H12O5/c1-8-5-9-7-13(22)16-17(14(9)12(21)6-8)18(23)10-3-2-4-11(20)15(10)19(16)24/h2-7,20-22H,1H3 C12390 CPD-12952 cpd09144 MNXM7468 Kinobscurinone Kinobscurinone C18H10O5 306 ModelSEED 0 1 0 null 0 -85.09 3.68082 null null null Cc1cc(=[O+])c2c(c1)c([O-])c1c2c(=O)c2c(c1=[O+])c([O-])ccc2 KESQQXMHWJFEFV-UHFFFAOYSA-L 31752 InChI=1S/C18H10O5/c1-7-5-9-12(11(20)6-7)14-15(17(9)22)18(23)13-8(16(14)21)3-2-4-10(13)19/h2-6,19-20H,1H3/p-2 C12391 cpd09145 MNXM7784 Stealthin C Stealthin C C18H14NO4 308 ModelSEED 1 1 0 null 0 -53.3 3.47206 null null null Cc1cc(O)c2c(c1)[CH]([NH3+])C1=C2C(=O)c2c(C1=O)c(O)ccc2 BNUJIESPRPGZOC-UHFFFAOYSA-O 32153 InChI=1S/C18H13NO4/c1-7-5-9-12(11(21)6-7)14-15(16(9)19)18(23)13-8(17(14)22)3-2-4-10(13)20/h2-6,16,20-21H,19H2,1H3/p+1 C12392 cpd09146 MNXM7692 Prekinamycin Prekinamycin C18H11N2O4 319 ModelSEED 1 1 0 null 0 10000000 10000000 null null null N=[N+]=c1c2cc(C)cc(c2c2=c1c(=O)c1c(O)cccc1c2=O)O ZVCNREZZUJIBAG-UHFFFAOYSA-N 32045 InChI=1S/C18H10N2O4/c1-7-5-9-12(11(22)6-7)14-15(16(9)20-19)18(24)13-8(17(14)23)3-2-4-10(13)21/h2-6,21-22H,1H3 C12393 cpd09147 MNXM12032 Kinamycin D Kinamycin D C22H19N2O9 455 ModelSEED 1 1 0 null 0 10000000 10000000 null null null N=[N+]=c1c2c(c3=c1c(=O)c1c(c3=O)cccc1O)[C@H](O)[C@H]([C@]([C@@H]2OC(=O)C)(C)O)OC(=O)C NUNHABHZPAHWOU-DXBBTUNJSA-O 31751 InChI=1S/C22H18N2O9/c1-7(25)32-20-15-13(19(30)21(22(20,3)31)33-8(2)26)12-14(16(15)24-23)18(29)11-9(17(12)28)5-4-6-10(11)27/h4-6,19-21,23,30-31H,1-3H3/p+1/t19-,20+,21+,22+/m0/s1 C12394 CPD-12945 cpd09148 MNXM58507 Jadomycin B Jadomycin B C30H31NO9 549 ModelSEED 0 1 0 null 0 -186.06 5.04685 null null null CC[C@@H]([C@H]1C(=O)O[C@@H]2N1C1=C(C(=O)c3c(C1=O)c(ccc3)O[C@H]1C[C@@H](O)[C@H]([C@@H](O1)C)O)c1c2cc(cc1O)C)C UITDBHSAZAFMFR-SPCPTRTPSA-N 31738 InChI=1S/C32H35NO9/c1-7-15(3)31(5)30(39)42-32(6)18-11-14(2)12-19(34)24(18)25-26(33(31)32)29(38)23-17(28(25)37)9-8-10-21(23)41-22-13-20(35)27(36)16(4)40-22/h8-12,15-16,20,22,27,34-36H,7,13H2,1-6H3/t15-,16-,20+,22-,27-,31-,32-/m0/s1 C12395 CPD-12934 cpd09149 MNXM109239 Tetrangomycin Tetrangomycin C19H14O5 322 ModelSEED 0 1 0 null 0 -98.95 4.07056 null null null O=C1CC(C)(O)Cc2c1c1c(cc2)C(=O)c2c(C1=O)cccc2O UGEKKXLEYACFTD-LJQANCHMSA-N 32211 InChI=1S/C19H14O5/c1-19(24)7-9-5-6-11-16(14(9)13(21)8-19)18(23)10-3-2-4-12(20)15(10)17(11)22/h2-6,20,24H,7-8H2,1H3/t19-/m1/s1 C12396 cpd09150 MNXM5307 Tetrangulol Tetrangulol C19H12O4 304 ModelSEED 0 1 0 null 0 -70.659 3.54123 null null null Cc1cc(O)c2c(c1)ccc1c2C(=O)c2cccc(c2C1=O)O NFUYRESOTVGLRL-UHFFFAOYSA-N 32212 InChI=1S/C19H12O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-8,20-21H,1H3 C12397 cpd09151 MNXM6980 8-O-Methyltetrangulol 8-O-Methyltetrangulol C20H14O4 318 ModelSEED 0 1 0 null 0 -56.009 3.56297 null null null COc1cccc2c1C(=O)c1ccc3c(c1C2=O)c(O)cc(c3)C YCYXQISGHUDFRO-UHFFFAOYSA-N 31145 InChI=1S/C20H14O4/c1-10-8-11-6-7-13-18(16(11)14(21)9-10)20(23)12-4-3-5-15(24-2)17(12)19(13)22/h3-9,21H,1-2H3 C12398 cpd09152 MNXM6655 19-Hydroxytetrangulol 19-Hydroxytetrangulol C19H12O5 320 ModelSEED 0 1 0 null 0 -106.889 3.55183 null null null OCc1cc(O)c2c(c1)ccc1c2C(=O)c2cccc(c2C1=O)O QPPVCGOBYRQSAG-UHFFFAOYSA-N 31063 InChI=1S/C19H12O5/c20-8-9-6-10-4-5-12-17(15(10)14(22)7-9)19(24)11-2-1-3-13(21)16(11)18(12)23/h1-7,20-22H,8H2 C12399 cpd09153 MNXM5429 19-Hydroxy-8-O-methyltetrangulol 19-Hydroxy-8-O-methyltetrangulol C20H14O5 334 ModelSEED 0 1 0 null 0 -92.239 3.56574 null null null COc1cccc2c1C(=O)c1ccc3c(c1C2=O)c(O)cc(c3)CO IWDFTRSGZDSLDE-UHFFFAOYSA-N 31062 InChI=1S/C20H14O5/c1-25-15-4-2-3-12-17(15)19(23)13-6-5-11-7-10(9-21)8-14(22)16(11)18(13)20(12)24/h2-8,21-22H,9H2,1H3 C12400 cpd09154 MNXM12591 PD116740 PD116740 C20H16O7 368 ModelSEED 0 1 0 null 0 -146.79 3.53856 null null null OCc1cc(O)c2c(c1)[C@@H](O)[C@@H](C1=C2C(=O)c2c(C1=O)c(OC)ccc2)O ZJSLMQLVFYXGOW-UYAOXDASSA-N 31956 InChI=1S/C20H16O7/c1-27-12-4-2-3-9-14(12)19(25)16-15(17(9)23)13-10(18(24)20(16)26)5-8(7-21)6-11(13)22/h2-6,18,20-22,24,26H,7H2,1H3/t18-,20-/m1/s1 C12401 CPD-12948 cpd09155 MNXM6418 Rabelomycin Rabelomycin C19H14O6 338 ModelSEED 0 1 0 null 0 -138.43 4.09405 null null null Oc1cc2C[C@@](C)(O)CC(=O)c2c2c1C(=O)c1c(C2=O)cccc1O JJOLHRYZQSDLSA-LJQANCHMSA-M 32086 InChI=1S/C19H14O6/c1-19(25)6-8-5-11(21)15-16(13(8)12(22)7-19)17(23)9-3-2-4-10(20)14(9)18(15)24/h2-5,20-21,25H,6-7H2,1H3/p-1/t19-/m1/s1 C12402 CPD-12953 cpd09156 MNXM13963 104-1 104-1 C25H24O9 468 ModelSEED 0 1 0 null 0 -237.12 4.38916 null null null O[C@H]1[C@H](O)C[C@@H](O[C@@H]1C)c1ccc2c(c1O)C(=O)c1c(C2=O)c2C(=O)C[C@](Cc2cc1O)(C)O RPINDSDUVXDEGE-WUZSHGJPSA-M 31050 InChI=1S/C25H24O9/c1-9-21(29)14(27)6-16(34-9)11-3-4-12-18(22(11)30)24(32)19-13(26)5-10-7-25(2,33)8-15(28)17(10)20(19)23(12)31/h3-5,9,14,16,21,26-27,29-30,33H,6-8H2,1-2H3/p-1/t9-,14-,16-,21-,25-/m1/s1 C12403 cpd09157 MNXM5985 Urdamycinone B Urdamycinone B C25H24O8 452 ModelSEED 0 1 0 null 0 -197.64 4.3328 null null null O[C@H]1[C@H](O)C[C@@H](O[C@@H]1C)c1ccc2c(c1O)C(=O)c1c(C2=O)c2C(=O)C[C@](Cc2cc1)(C)O RWSPXLDDWKEOIW-VLIDSJQPSA-N 32283 InChI=1S/C25H24O8/c1-10-21(28)15(26)7-17(33-10)12-5-6-14-20(22(12)29)24(31)13-4-3-11-8-25(2,32)9-16(27)18(11)19(13)23(14)30/h3-6,10,15,17,21,26,28-29,32H,7-9H2,1-2H3/t10-,15-,17-,21-,25-/m1/s1 C12404 cpd09158 MNXM6047 100-1 100-1 C31H34O10 566 ModelSEED 0 1 0 null 0 -240.21 4.89445 null null null O[C@@H]1[C@@H](C)O[C@H](C[C@H]1O[C@H]1CC[C@@H]([C@@H](O1)C)O)c1ccc2c(c1O)C(=O)c1c(C2=O)c2C(=O)C[C@](Cc2cc1)(C)O UHODELBZXFLXFX-UXUTXJLASA-N 31048 InChI=1S/C31H34O10/c1-13-19(32)8-9-23(40-13)41-22-10-21(39-14(2)27(22)34)16-6-7-18-26(28(16)35)30(37)17-5-4-15-11-31(3,38)12-20(33)24(15)25(17)29(18)36/h4-7,13-14,19,21-23,27,32,34-35,38H,8-12H2,1-3H3/t13-,14+,19-,21+,22+,23-,27+,31+/m0/s1 C12405 cpd09159 MNXM9216 Urdamycin B Urdamycin B C37H44O13 696 ModelSEED 0 1 0 null 0 -322.62 5.72533 null null null O[C@@H]1[C@@H](C)O[C@H](C[C@H]1O[C@H]1CC[C@@H]([C@@H](O1)C)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O)c1ccc2c(c1O)C(=O)c1c(C2=O)c2C(=O)C[C@](Cc2cc1)(C)O RVYIFZVNJLDNAV-VSYBRGMMSA-N 32280 InChI=1S/C37H44O13/c1-15-24(49-28-11-22(38)32(40)16(2)48-28)9-10-27(47-15)50-26-12-25(46-17(3)33(26)41)19-7-8-21-31(34(19)42)36(44)20-6-5-18-13-37(4,45)14-23(39)29(18)30(20)35(21)43/h5-8,15-17,22,24-28,32-33,38,40-42,45H,9-14H2,1-4H3/t15-,16+,17+,22+,24-,25+,26+,27-,28-,32+,33+,37+/m0/s1 C12406 cpd09160 MNXM6629 104-2 104-2 C25H23O9 467 ModelSEED -1 1 0 null 0 -228.42 4.47149 null null null O[C@H]1[C@H](O)C[C@@H](O[C@@H]1C)c1ccc2c(c1O)C(=O)c1c(C2=O)c2C(=O)C[C@](Cc2c(c1)[O-])(C)O WOFFYFKONQZKOV-MMELWNKQSA-M 31051 InChI=1S/C25H24O9/c1-9-21(29)15(27)6-17(34-9)10-3-4-11-20(22(10)30)24(32)12-5-14(26)13-7-25(2,33)8-16(28)18(13)19(12)23(11)31/h3-5,9,15,17,21,26-27,29-30,33H,6-8H2,1-2H3/p-1/t9-,15-,17-,21-,25-/m1/s1 C12407 cpd09161 MNXM6628 100-2 100-2 C31H36O12 600 ModelSEED 0 1 0 null 0 -320.88 7.22084 null null null O[C@H]1CC[C@@H](O[C@H]1C)O[C@@]12[C@](O)(C=CC3=C2C(=O)c2c(C3=O)c(O)c(cc2)[C@H]2C[C@@H](O)[C@@H]([C@H](O2)C)O)C[C@@](CC1=O)(C)O KTRHQPOPFOJYBM-RKMMAMRYSA-N 31049 InChI=1S/C31H36O12/c1-13-18(32)6-7-22(42-13)43-31-21(34)11-29(3,39)12-30(31,40)9-8-17-24(31)28(38)16-5-4-15(26(36)23(16)27(17)37)20-10-19(33)25(35)14(2)41-20/h4-5,8-9,13-14,18-20,22,25,32-33,35-36,39-40H,6-7,10-12H2,1-3H3/t13-,14+,18-,19+,20+,22-,25+,29-,30-,31-/m0/s1 C12408 cpd09162 MNXM9687 124-1 124-1 C37H43O14 711 ModelSEED -1 1 0 null 0 -353.4 5.83099 null null null O[C@@H]1[C@@H](C)O[C@H](C[C@H]1O[C@H]1CC[C@@H]([C@@H](O1)C)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O)c1ccc2c(c1O)C(=O)c1c(C2=O)c2C(=O)C[C@](Cc2c(c1)[O-])(C)O LQZSLYLITYAWSH-PYRLTDJXSA-M 31055 InChI=1S/C37H44O14/c1-14-24(50-28-10-22(39)32(41)15(2)49-28)7-8-27(48-14)51-26-11-25(47-16(3)33(26)42)17-5-6-18-31(34(17)43)36(45)19-9-21(38)20-12-37(4,46)13-23(40)29(20)30(19)35(18)44/h5-6,9,14-16,22,24-28,32-33,38-39,41-43,46H,7-8,10-13H2,1-4H3/p-1/t14-,15+,16+,22+,24-,25+,26+,27-,28-,32+,33+,37+/m0/s1 C12409 cpd09163 MNXM6470 Urdamycinone F Urdamycinone F C25H28O11 504 ModelSEED 0 1 0 null 0 -323.89 6.89147 null null null O[C@H]1[C@H](O)C[C@@H](O[C@@H]1C)c1ccc2c(c1O)C(=O)C1=C(C2=O)[C@@]2(O)C(=O)C[C@](C[C@]2(C[C@H]1O)O)(C)O AAMCJNYIOAHDFN-BCCCWXECSA-N 32284 InChI=1S/C25H28O11/c1-9-19(29)12(26)5-14(36-9)10-3-4-11-16(20(10)30)22(32)17-13(27)6-24(34)8-23(2,33)7-15(28)25(24,35)18(17)21(11)31/h3-4,9,12-14,19,26-27,29-30,33-35H,5-8H2,1-2H3/t9-,12-,13-,14-,19-,23+,24+,25+/m1/s1 C12410 cpd09164 MNXM13237 Urdamycin F Urdamycin F C43H58O18 862 ModelSEED 0 1 0 null 0 -491.44 8.65905 null null null O[C@@H]1[C@@H](C)O[C@H](C[C@H]1O[C@H]1CC[C@@H]([C@@H](O1)C)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O)c1ccc2c(c1O)C(=O)C1=C(C2=O)[C@@]2(O[C@H]3CC[C@@H]([C@@H](O3)C)O)C(=O)C[C@](C[C@]2(C[C@H]1O)O)(C)O YYDWXWUQQJUOKE-WIDMLWBLSA-N 32281 InChI=1S/C43H58O18/c1-17-23(44)8-10-31(56-17)61-43-29(47)15-41(5,53)16-42(43,54)14-25(46)34-35(43)39(51)22-7-6-21(38(50)33(22)40(34)52)27-13-28(37(49)20(4)55-27)60-30-11-9-26(18(2)57-30)59-32-12-24(45)36(48)19(3)58-32/h6-7,17-20,23-28,30-32,36-37,44-46,48-50,53-54H,8-16H2,1-5H3/t17-,18-,19+,20+,23-,24+,25+,26-,27+,28+,30-,31-,32-,36+,37+,41-,42-,43-/m0/s1 C12411 cpd09165 MNXM7080 Aquayamycin Aquayamycin C25H26O10 486 ModelSEED 0 1 0 null 0 -278.31 6.85259 null null null O[C@H]1[C@H](O)C[C@@H](O[C@@H]1C)c1ccc2c(c1O)C(=O)C1=C(C2=O)[C@@]2(O)C(=O)C[C@](C[C@]2(C=C1)O)(C)O KCOULPRVOZDQEL-IFNZWHIZSA-N 31230 InChI=1S/C25H26O10/c1-10-19(28)14(26)7-15(35-10)11-3-4-12-17(20(11)29)21(30)13-5-6-24(33)9-23(2,32)8-16(27)25(24,34)18(13)22(12)31/h3-6,10,14-15,19,26,28-29,32-34H,7-9H2,1-2H3/t10-,14-,15-,19-,23+,24+,25+/m1/s1 C12412 cpd09166 MNXM9215 Urdamycin A Urdamycin A C43H56O17 844 ModelSEED 0 1 0 null 0 -445.86 8.53638 null null null O[C@@H]1[C@@H](C)O[C@H](C[C@H]1O[C@H]1CC[C@@H]([C@@H](O1)C)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O)c1ccc2c(c1O)C(=O)C1=C(C2=O)[C@@]2(O[C@H]3CC[C@@H]([C@@H](O3)C)O)C(=O)C[C@](C[C@]2(C=C1)O)(C)O FJSYXNOFZQFOAN-FXPMUEKOSA-N 32279 InChI=1S/C43H56O17/c1-18-25(44)8-10-32(55-18)60-43-30(46)16-41(5,52)17-42(43,53)13-12-24-35(43)40(51)23-7-6-22(38(49)34(23)39(24)50)28-15-29(37(48)21(4)54-28)59-31-11-9-27(19(2)56-31)58-33-14-26(45)36(47)20(3)57-33/h6-7,12-13,18-21,25-29,31-33,36-37,44-45,47-49,52-53H,8-11,14-17H2,1-5H3/t18-,19-,20+,21+,25-,26+,27-,28+,29+,31-,32-,33-,36+,37+,41-,42-,43-/m0/s1 C12413 CPD-12947 cpd09167 MNXM6469 Urdamycin G Urdamycin G C37H46O14 714 ModelSEED 0 1 0 null 0 -363.45 7.78683 null null null C[C@H]1O[C@H](C[C@H]([C@@H]1O)O[C@H]1CC[C@@H]([C@@H](O1)C)O)c1ccc2c(c1O)C(=O)C1=C(C2=O)[C@@]2(O[C@H]3CC[C@@H]([C@@H](O3)C)O)C(=O)C[C@](C[C@]2(C=C1)O)(C)O NXMILGRUJOPZOM-WCWCMWHBSA-N 32282 InChI=1S/C37H46O14/c1-16-22(38)7-9-27(48-16)50-25-13-24(47-18(3)31(25)41)19-5-6-20-29(32(19)42)33(43)21-11-12-36(46)15-35(4,45)14-26(40)37(36,30(21)34(20)44)51-28-10-8-23(39)17(2)49-28/h5-6,11-12,16-18,22-25,27-28,31,38-39,41-42,45-46H,7-10,13-15H2,1-4H3/t16-,17-,18+,22-,23-,24+,25+,27-,28-,31+,35-,36-,37-/m0/s1 C12414 cpd09168 MNXM8943 Nogalonic acid Nogalonic acid C20H13O8 381 ModelSEED -1 1 0 null 0 -216.66 3.13281 null null null CC(=O)CC(=O)c1c(CC(=O)[O-])cc2c(c1O)C(=O)c1c(C2=O)cccc1O WTOVDVFGOSWBFR-UHFFFAOYSA-L 31915;84897 InChI=1S/C20H14O8/c1-8(21)5-13(23)15-9(7-14(24)25)6-11-17(19(15)27)20(28)16-10(18(11)26)3-2-4-12(16)22/h2-4,6,22,27H,5,7H2,1H3,(H,24,25)/p-2 C12416 CPD-17517 cpd09169 MNXM7085 Auraviketone Auraviketone C21H16O8 396 ModelSEED 0 1 0 null 0 -215.72 4.10349 null null null COC(=O)[CH]1c2cc3c(c(c2C(=O)C[C@@]1(C)O)O)C(=O)c1c(C3=O)cccc1O NIJCZTKHKOATFT-CAWMZFRYSA-M 31245 InChI=1S/C21H16O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,16,22,26,28H,7H2,1-2H3/p-1/t16?,21-/m1/s1 C12417 CPD-15807 cpd09170 MNXM11367 Dihydro-NAME Dihydro-NAME C21H18O8 398 ModelSEED 0 1 0 null 0 -220.53 3.16568 null null null COC(=O)Cc1cc2C(=O)c3cccc(c3C(=O)c2c(c1C(=O)C[CH](O)C)O)O PUVXBJLNMVCYJW-UHFFFAOYSA-M 31486 InChI=1S/C21H18O8/c1-9(22)6-14(24)16-10(8-15(25)29-2)7-12-18(20(16)27)21(28)17-11(19(12)26)4-3-5-13(17)23/h3-5,7,9,22-23,27H,6,8H2,1-2H3/p-1 C12418 cpd09171 MNXM10752 Auramycinone Auramycinone C21H18O8 398 ModelSEED 0 1 0 null 0 -220.73 4.01808 null null null COC(=O)[C@@H]1c2cc3C(=O)c4cccc(c4C(=O)c3c(c2[C@H](C[C@@]1(C)O)O)O)O WCKNDRCJQZCZLO-LBJGKRIESA-N 31244 InChI=1S/C21H18O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,12,16,22-23,26,28H,7H2,1-2H3/t12-,16-,21+/m0/s1 C12419 CPD-15802 cpd09172 MNXM8013 12-Deoxyaklanonic acid 12-Deoxyaklanonic acid C21H16O7 380 ModelSEED -2 1 0 null 0 -161 3.14048 null null null CCC(=O)CC(=O)c1c(CC(=O)[O-])cc2c(c1O)C(=O)c1c(C2)cccc1O GOOWFUBMXUJYPR-UHFFFAOYSA-M 31054 InChI=1S/C21H18O7/c1-2-13(22)9-15(24)18-12(8-16(25)26)7-11-6-10-4-3-5-14(23)17(10)20(27)19(11)21(18)28/h3-5,7,23,28H,2,6,8-9H2,1H3,(H,25,26)/p-1 C12420 CPD-15771 cpd09173 MNXM7035 Aklanonic acid Aklanonic acid C21H14O8 394 ModelSEED -2 1 0 null 0 -197.38 3.31346 null null null CCC(=O)CC(=O)c1c(CC(=O)[O-])cc2c(c1O)C(=O)c1c(C2=O)cccc1O OSKHFTHBEFJNCM-UHFFFAOYSA-L 31178;75309;77987 InChI=1S/C21H16O8/c1-2-10(22)8-14(24)16-9(7-15(25)26)6-12-18(20(16)28)21(29)17-11(19(12)27)4-3-5-13(17)23/h3-6,23,28H,2,7-8H2,1H3,(H,25,26)/p-2 C12421 CPD-15738 cpd09174 MNXM7036 Aklanonic acid methyl ester Aklanonic acid methyl ester C22H17O8 409 ModelSEED -1 1 0 null 0 -193.23 3.34372 null null null CCC(=O)CC(=O)c1c(CC(=O)OC)cc2c(c1O)C(=O)c1c(C2=O)cccc1O IDEZUESUWKFILV-UHFFFAOYSA-M 75311;31179;77988 InChI=1S/C22H18O8/c1-3-11(23)9-15(25)17-10(8-16(26)30-2)7-13-19(21(17)28)22(29)18-12(20(13)27)5-4-6-14(18)24/h4-7,24,28H,3,8-9H2,1-2H3/p-1 C12422 CPD-15729 cpd09175 MNXM7037 Aklaviketone Aklaviketone C22H18O8 410 ModelSEED 0 1 0 null 0 -214.1 4.10443 null null null COC(=O)[C@@H]1c2cc3c(c(c2C(=O)C[C@]1(O)CC)O)C(=O)c1c(C3=O)cccc1O MHAXMIHGEZOCTQ-HTAPYJJXSA-M 75244;31180;77994 InChI=1S/C22H18O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,17,23,27,29H,3,8H2,1-2H3/p-1/t17-,22+/m0/s1 C12423 CPD-15721 cpd09176 MNXM6156 Aklavinone Aklavinone C22H20O8 412 ModelSEED 0 1 0 null 0 -219.11 4.01904 null null null COC(=O)[C@@H]1c2cc3C(=O)c4cccc(c4C(=O)c3c(c2[C@H](C[C@]1(O)CC)O)O)O RACGRCLGVYXIAO-YOKWENHESA-N 31181 InChI=1S/C22H20O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,13,17,23-24,27,29H,3,8H2,1-2H3/t13-,17-,22+/m0/s1 C12424 CPD-15720 cpd09177 MNXM6478 epsilon-Rhodomycinone epsilon-Rhodomycinone C22H20O9 428 ModelSEED 0 1 0 null 0 -258.59 4.07974 null null null COC(=O)[C@@H]1c2c([C@H](C[C@]1(O)CC)O)c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2 PYFOXRACBORDCT-GOSXWKPOSA-N 75291;32344 InChI=1S/C22H20O9/c1-3-22(30)7-10(24)12-13(16(22)21(29)31-2)20(28)14-15(19(12)27)18(26)11-8(17(14)25)5-4-6-9(11)23/h4-6,10,16,23-24,27-28,30H,3,7H2,1-2H3/t10-,16-,22+/m0/s1 C12425 CPD-13972 cpd09178 MNXM7743 Rhodomycin D Rhodomycin D C28H32NO11 558 ModelSEED 1 1 0 null 0 -305.75 4.40434 null null null COC(=O)[C@@H]1c2c([C@H](C[C@]1(O)CC)O[C@H]1C[C@H]([NH3+])[C@@H]([C@@H](O1)C)O)c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2 CADJZGPRUYOSGU-QWWLYEKJSA-O 32096;77073 InChI=1S/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(31)10(2)39-15)17-18(21(28)27(36)38-3)26(35)19-20(25(17)34)24(33)16-11(23(19)32)6-5-7-13(16)30/h5-7,10,12,14-15,21-22,30-31,34-35,37H,4,8-9,29H2,1-3H3/p+1/t10-,12-,14-,15-,21-,22+,28+/m0/s1 C12426 CPD-15730 cpd09179 MNXM6625 D 788-1 D 788-1 C27H29NO11 543 ModelSEED 0 1 0 null 0 -309.9 4.3787 null null null CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@@H]([C@@H](O2)C)O)c2c([C@H]1C(=O)[O-])c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2O MMYTYGXIKKVLES-AGMCFEMXSA-N 31047;77077 InChI=1S/C27H29NO11/c1-3-27(37)8-13(39-14-7-11(28)21(30)9(2)38-14)16-17(20(27)26(35)36)25(34)18-19(24(16)33)23(32)15-10(22(18)31)5-4-6-12(15)29/h4-6,9,11,13-14,20-21,29-30,33-34,37H,3,7-8,28H2,1-2H3,(H,35,36)/t9-,11-,13-,14-,20-,21+,27+/m0/s1 C12427 cpd09180 MNXM5424 13-Deoxycarminomycin 13-Deoxycarminomycin C26H30NO9 500 ModelSEED 1 1 0 null 0 -228.46 4.35345 null null null CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2O UHYFCDBUKBJSFA-JYFLSIMMSA-O 31056 InChI=1S/C26H29NO9/c1-3-26(34)8-12-18(15(9-26)36-16-7-13(27)21(29)10(2)35-16)25(33)20-19(23(12)31)22(30)11-5-4-6-14(28)17(11)24(20)32/h4-6,10,13,15-16,21,28-29,31,33-34H,3,7-9,27H2,1-2H3/p+1/t10-,13-,15-,16-,21+,26-/m0/s1 C12428 CPD-15732 cpd09181 MNXM6642 Feudomycin A Feudomycin A C27H32NO9 514 ModelSEED 1 1 0 null 0 -213.81 4.40096 null null null COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H]([NH3+])[C@@H]([C@@H](O1)C)O)C[C@](C2)(O)CC XAMIMZAWZUSOPA-JIGXQNLBSA-O 31057;75297 InChI=1S/C27H31NO9/c1-4-27(34)9-13-19(16(10-27)37-17-8-14(28)22(29)11(2)36-17)26(33)21-20(24(13)31)23(30)12-6-5-7-15(35-3)18(12)25(21)32/h5-7,11,14,16-17,22,29,31,33-34H,4,8-10,28H2,1-3H3/p+1/t11-,14-,16-,17-,22+,27-/m0/s1 C12429 CPD-15733 cpd09182 MNXM6052 13-Dihydrodaunorubicin 13-Dihydrodaunorubicin C27H32NO10 530 ModelSEED 1 1 0 null 0 -251.85 4.41894 null null null COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H]([NH3+])[C@@H]([C@@H](O1)C)O)C[C@](C2)(O)[CH](O)C HJEZFVLKJYFNQW-FKKRWUELSA-O 31059;75296 InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,11?,14-,16-,17-,22+,27-/m0/s1 C12430 CPD-15735 cpd09183 MNXM6643 13-Dihydrocarminomycin 13-Dihydrocarminomycin C26H30NO10 516 ModelSEED 1 1 0 null 0 -266.5 4.37525 null null null [NH3+][C@H]1C[C@@H](O[C@H]([C@H]1O)C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)[CH](O)C YXBSCYMMPXQFDS-XELZYMDQSA-O 31058 InChI=1S/C26H29NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9-10,13,15-16,21,28-30,32,34-35H,6-8,27H2,1-2H3/p+1/t9-,10?,13-,15-,16-,21+,26-/m0/s1 C12431 CPD-15736 cpd09184 MNXM7151 Carminomycin Carminomycin C26H28NO10 514 ModelSEED 1 1 0 null 0 -258.48 4.35628 null null null [NH3+][C@H]1C[C@@H](O[C@H]([C@H]1O)C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C XREUEWVEMYWFFA-CSKJXFQVSA-O 31359;75730 InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/p+1/t9-,13-,15-,16-,21+,26-/m0/s1 C12432 CPD-15734 cpd09185 MNXM9379 (13S)-13-Dihydrodaunorubicin (13S)-13-Dihydrodaunorubicin C27H32NO10 530 ModelSEED 1 1 0 null 0 -251.85 4.41894 null null null COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H]([NH3+])[C@@H]([C@@H](O1)C)O)C[C@](C2)(O)[C@@H](O)C HJEZFVLKJYFNQW-PRFXOSGESA-O 31031 InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,11-,14-,16-,17-,22+,27-/m0/s1 C12433 cpd09186 MNXM6021 (S)-DNPA (S)-DNPA C16H13O5 285 ModelSEED -1 1 0 null 0 -109.21 2.6707 null null null [O-]C(=O)C[C@H]1OC(=C2C(=Cc3c(C2=O)c(O)ccc3)C1)C HHXSOTFPYPQSBU-NSHDSACASA-M 31034;49887 InChI=1S/C16H14O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-5,11,17H,6-7H2,1H3,(H,18,19)/p-1/t11-/m0/s1 C12434 CPD1A0-6111 cpd09187 MNXM5012 5-Deoxodihydrokalafungin 5-Deoxodihydrokalafungin C16H15O5 287 ModelSEED -1 1 0 null 0 -111.71 2.55665 null null null [O-]C(=O)C[C@@H]1CC2=C([C@H](O1)C)C(=O)c1c(C2)cccc1O BGCANOPAKSHGIV-KCJUWKMLSA-M 31131 InChI=1S/C16H16O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-4,8,11,17H,5-7H2,1H3,(H,18,19)/p-1/t8-,11+/m1/s1 C12435 cpd09188 MNXM3977 Dihydrokalafungin Dihydrokalafungin C16H13O6 301 ModelSEED -1 1 0 null 0 -148.09 2.70193 null null null [O-]C(=O)C[C@H]1O[C@H](C)C2=C(C1)C(=O)c1c(C2=O)c(O)ccc1 ZCJHPTKRISJQTN-SFYZADRCSA-M 31491 InChI=1S/C16H14O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17H,5-6H2,1H3,(H,18,19)/p-1/t7-,8+/m1/s1 C12436 CPD1A0-6117 cpd09189 MNXM12223 Medermycin Medermycin C16H12O6 300 ModelSEED 0 1 0 null 0 -137.25 3.19174 null null null O=C1O[C@H]2[C@@H](C1)O[C@@H](C1=C2C(=O)c2c(C1=O)c(O)c(cc2)[C@@H]1O[C@H](C)[C@H]([C@@H](C1)[NH+](C)C)O)C NYJGMJFBEVSQNN-CNRHASOASA-O 31808 InChI=1S/C24H27NO8/c1-9-17-19(24-15(31-9)8-16(26)33-24)22(29)12-6-5-11(21(28)18(12)23(17)30)14-7-13(25(3)4)20(27)10(2)32-14/h5-6,9-10,13-15,20,24,27-28H,7-8H2,1-4H3/p+1/t9-,10-,13-,14-,15-,20-,24+/m1/s1 C12437 CPD-19414 cpd09190 MNXM9811 2-Decarboxytetrangomycin 2-Decarboxytetrangomycin C20H13O7 365 ModelSEED -1 1 0 null 0 -180.39 4.05529 null null null null cpd09191 MNXM9012 Phenanthroviridone aglycon Phenanthroviridone aglycon C18H11NO4 305 ModelSEED 0 1 0 null 0 -36.39 3.51035 null null null Cc1cc(O)c2c(c1)[CH]1OC(=O)[C@@H](N1C1=C2C(=O)c2c(C1=O)c(O)ccc2)* 31986 C12439 cpd09192 MNXM7812 Trachelanthamidine Trachelanthamidine C8H15NO 141 ModelSEED 0 1 0 null 0 -4.14 1.84724 null null null OC[C@@H]1CC[NH+]2[C@H]1CCC2 LOFDEIYZIAVXHE-YUMQZZPRSA-O 32249 InChI=1S/C8H15NO/c10-6-7-3-5-9-4-1-2-8(7)9/h7-8,10H,1-6H2/p+1/t7-,8-/m0/s1 C12440 cpd09193 MNXM8351 18-Carbamoyl-9-hydroxy-3,5,7,11,13,15,17-octaoxo-octadecanoyl-[acp] 18-Carbamoyl-9-hydroxy-3,5,7,11,13,15,17-octaoxo-octadecanoyl-[acp] C19H22NO10R 425 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)CC(=O)CC(=O)CC(=O)C[CH](C/C(=C/C(=O)CC(=O)CC(=O)CC(=O)N)/O)O 31061 C12442 cpd09194 MNXM7336 dTDP-beta-L-daunosamine dTDP-beta-L-daunosamine C16H26N3O13P2 530 ModelSEED -1 1 0 null 0 -611.8 2.81286 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@@H](C)[C@H]([C@H](C1)[NH3+])O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O CEQVCLWWGAYCPR-QUTCXQLSSA-M 32340;85417 InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-1/t8-,9-,10-,11+,12+,13+,14+/m0/s1 C12443 CPD-15731 cpd09195 MNXM8568 dTDP-beta-D-mycarose dTDP-beta-D-mycarose C17H26N2O14P2 544 ModelSEED -2 1 0 null 0 -648.37 2.75362 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@H](C)[C@H]([C@@](C1)(C)O)O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O WILFWCJMOXHLEQ-RUJHFGLSSA-L 32337 InChI=1S/C17H28N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-14,20-21,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-2/t9-,10+,11-,12-,13-,14-,17+/m1/s1 C12444 CPD-13957 cpd09196 MNXM5729 dTDP-beta-D-olivose dTDP-beta-D-olivose C16H24N2O14P2 530 ModelSEED -2 1 0 null 0 -647.05 2.82013 null null null null cpd09197 MNXM8569 dTDP-beta-D-oliose dTDP-beta-D-oliose C16H24N2O14P2 530 ModelSEED -2 1 0 null 0 -647.05 2.82013 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@@H]1C[C@@H](O)[C@H]([C@H](O1)C)O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O GLUZBIYLBPDBPE-DKYFYASOSA-L 32338 InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9+,10-,11-,12-,13-,14+/m1/s1 C12446 CPD-13956 cpd09198 MNXM3590 dTDP-beta-L-rhodinose dTDP-beta-L-rhodinose C16H24N2O13P2 514 ModelSEED -2 1 0 null 0 -607.21 2.75177 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@@H]1CC[C@@H]([C@@H](O1)C)O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O ANSAJFYVUGUZQP-QEHJDLSMSA-L 32341 InChI=1S/C16H26N2O13P2/c1-8-6-18(16(22)17-15(8)21)13-5-11(20)12(29-13)7-27-32(23,24)31-33(25,26)30-14-4-3-10(19)9(2)28-14/h6,9-14,19-20H,3-5,7H2,1-2H3,(H,23,24)(H,25,26)(H,17,21,22)/p-2/t9-,10-,11-,12+,13+,14+/m0/s1 C12447 CPD-15766 cpd09199 MNXM2226 Methyl ecgonine Methyl ecgonine C10H17NO3 199 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[C@H]1[C@@H](O)C[CH]2[NH+]([CH]1CC2)C QIQNNBXHAYSQRY-UYXSQOIJSA-O HMDB06406;HMDB62751 31529;59908 InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/p+1/t6-,7+,8-,9+/m0/s1 C12448 CPD-9777 cpd09200 MNXM5912 Pseudoecgonine Pseudoecgonine C9H14NO3 184 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@H]1C[CH]2CC[CH]([C@@H]1C(=O)[O-])[NH+]2C PHMBVCPLDPDESM-GHNGIAPOSA-N HMDB06348 32072 InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5?,6?,7-,8-/m0/s1 C12449 cpd09201 MNXM9060 Pseudoecgonyl-CoA Pseudoecgonyl-CoA C30H46N8O18P3S 931 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)[C@@H]1[C@@H](O)C[CH]2[NH+]([CH]1CC2)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O LWFFRRDSDGEAQK-VISZMWHFSA-K HMDB06403 32073 InChI=1S/C30H49N8O18P3S/c1-30(2,24(42)27(43)33-7-6-19(40)32-8-9-60-29(44)20-16-5-4-15(37(16)3)10-17(20)39)12-53-59(50,51)56-58(48,49)52-11-18-23(55-57(45,46)47)22(41)28(54-18)38-14-36-21-25(31)34-13-35-26(21)38/h13-18,20,22-24,28,39,41-42H,4-12H2,1-3H3,(H,32,40)(H,33,43)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-3/t15?,16?,17-,18+,20-,22+,23+,24?,28+/m0/s1 C12450 cpd09202 MNXM17888 Fridamycin E Fridamycin E C19H15O7 355 ModelSEED -1 1 0 null 0 -194.71 2.9716 null null null [O-]C(=O)C[C@@](Cc1ccc2c(c1O)C(=O)c1c(C2=O)c(O)ccc1)(O)C MVEDBMGRQONWSQ-LJQANCHMSA-M 31636 InChI=1S/C19H16O7/c1-19(26,8-13(21)22)7-9-5-6-11-15(16(9)23)18(25)10-3-2-4-12(20)14(10)17(11)24/h2-6,20,23,26H,7-8H2,1H3,(H,21,22)/p-1/t19-/m1/s1 C12451 cpd09203 MNXM65130 Acetyltropine Acetyltropine C10H17NO2 183 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)O[CH]1C[CH]2CC[CH](C1)[NH+]2C MDIDMOWWLBGYPG-UHFFFAOYSA-O 31167 InChI=1S/C10H17NO2/c1-7(12)13-10-5-8-3-4-9(6-10)11(8)2/h8-10H,3-6H2,1-2H3/p+1 C12452;C12453 cpd09204 MNXM65130 Acetylpseudotropine Acetylpseudotropine C10H17NO2 183 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)O[CH]1C[CH]2CC[CH](C1)[NH+]2C MDIDMOWWLBGYPG-UHFFFAOYSA-O 31167 InChI=1S/C10H17NO2/c1-7(12)13-10-5-8-3-4-9(6-10)11(8)2/h8-10H,3-6H2,1-2H3/p+1 C12452;C12453 cpd09205 MNXM10709 Anatalline Anatalline C15H17N3 239 ModelSEED 0 1 0 null 0 120.92 2.96743 null null null c1ccc(cn1)[CH]1CC[NH2+][CH](C1)c1cccnc1 COWQBMIVVHLMNO-UHFFFAOYSA-O 31211 InChI=1S/C15H17N3/c1-3-13(10-16-6-1)12-5-8-18-15(9-12)14-4-2-7-17-11-14/h1-4,6-7,10-12,15,18H,5,8-9H2/p+1 C12454 cpd09206 MNXM5010 5-Aminopentanal 5-Aminopentanal C5H12NO 102 ModelSEED 1 1 0 null 0 -30.17 0.434343 null null null O=CCCCC[NH3+] SZBGXBOFCGNPEU-UHFFFAOYSA-O HMDB12815 31130 InChI=1S/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2/p+1 C12455 CPD-12763 cpd09207 MNXM5518 3-Dimethylallyl-4-hydroxyphenylpyruvate 3-Dimethylallyl-4-hydroxyphenylpyruvate C14H15O4 247 ModelSEED -1 1 0 null 0 -90.46 1.20393 null null null CC(=CCc1cc(ccc1O)CC(=O)C(=O)[O-])C VRMYGSOHQOAIFX-UHFFFAOYSA-M 31113;74408 InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)/p-1 C12456 CPD-15467 cpd09208 MNXM6089 3-Dimethylallyl-4-hydroxymandelic acid 3-Dimethylallyl-4-hydroxymandelic acid C13H15O4 235 ModelSEED -1 1 0 null 0 -102.56 1.19644 null null null CC(=CCc1cc(ccc1O)[CH](C(=O)[O-])O)C VBHJEUYYPUPECH-UHFFFAOYSA-M 31112 InChI=1S/C13H16O4/c1-8(2)3-4-9-7-10(5-6-11(9)14)12(15)13(16)17/h3,5-7,12,14-15H,4H2,1-2H3,(H,16,17)/p-1 C12457 CPD-15502 cpd09209 MNXM101966 3-Dimethylallyl-4-hydroxybenzoate 3-Dimethylallyl-4-hydroxybenzoate C12H13O3 205 ModelSEED -1 1 0 null 0 -67.69 1.19081 null null null CC(=CCc1cc(ccc1O)C(=O)[O-])C LBSJJNAMGVDGCU-UHFFFAOYSA-M 31111;69544;74155 InChI=1S/C12H14O3/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h3,5-7,13H,4H2,1-2H3,(H,14,15)/p-1 C12458 CPD-15423 cpd09210 MNXM5517 3-Dimethylallyl-4-hydroxybenzaldehyde 3-Dimethylallyl-4-hydroxybenzaldehyde C12H14O2 190 ModelSEED 0 1 0 null 0 -14.99 1.19691 null null null O=Cc1ccc(c(c1)CC=C(C)C)O XHFURSFUHFDPTB-UHFFFAOYSA-M 31110 InChI=1S/C12H14O2/c1-9(2)3-5-11-7-10(8-13)4-6-12(11)14/h3-4,6-8,14H,5H2,1-2H3/p-1 C12459 cpd09211 MNXM4327 3-Amino-4,7-dihydroxy-8-methylcoumarin 3-Amino-4,7-dihydroxy-8-methylcoumarin C10H8NO4 206 ModelSEED -1 1 0 null 0 -92.58 2.08152 null null null Oc1ccc2c(c1C)oc(=O)c(c2O)N RYDWGVPXXFYEQD-UHFFFAOYSA-M 74154;31106 InChI=1S/C10H9NO4/c1-4-6(12)3-2-5-8(13)7(11)10(14)15-9(4)5/h2-3,12-13H,11H2,1H3/p-1 C12466 cpd09212 MNXM6084 3-Amino-4,7-dihydroxycoumarin 3-Amino-4,7-dihydroxycoumarin C9H6NO4 192 ModelSEED -1 1 0 null 0 -90.95 2.03168 null null null Oc1ccc2c(c1)oc(=O)c(c2O)N QVNNPTBCHMRANE-UHFFFAOYSA-M 31107;74156 InChI=1S/C9H7NO4/c10-7-8(12)5-2-1-4(11)3-6(5)14-9(7)13/h1-3,11-12H,10H2/p-1 C12468 CPD-15422 cpd09213 MNXM5512 3-Amino-4,7-dihydroxy-8-chlorocoumarin 3-Amino-4,7-dihydroxy-8-chlorocoumarin C9H5ClNO4 226 ModelSEED -1 1 0 null 0 -96.31 2.12106 null null null [O-]c1ccc2c(c1Cl)oc(=O)c(c2O)N IUKNBHUPGHNINH-UHFFFAOYSA-L 31105 InChI=1S/C9H6ClNO4/c10-5-4(12)2-1-3-7(13)6(11)9(14)15-8(3)5/h1-2,12-13H,11H2/p-2 C12469 cpd09214 MNXM6208 Chlorobiocic acid Chlorobiocic acid C21H17ClNO6 414 ModelSEED -1 1 0 null 0 -115.14 2.78897 null null null CC(=CCc1cc(ccc1O)C(=O)Nc1c(=O)oc2c(c1[O-])ccc(c2Cl)[O-])C GQENLIMEQYDTDJ-UHFFFAOYSA-L 31395 InChI=1S/C21H18ClNO6/c1-10(2)3-4-11-9-12(5-7-14(11)24)20(27)23-17-18(26)13-6-8-15(25)16(22)19(13)29-21(17)28/h3,5-9,24-26H,4H2,1-2H3,(H,23,27)/p-2 C12471 CPD-15512 cpd09215 MNXM7598 Novclobiocin 105 Novclobiocin 105 C28H29ClNO10 574 ModelSEED -1 1 0 null 0 -238.71 3.16455 null null null CC(=CCc1cc(ccc1O)C(=O)Nc1c(=O)oc2c(c1[O-])ccc(c2Cl)O[C@@H]1OC(C)(C)[C@@H]([C@H]([C@H]1O)O)O)C PVBGAGFRLSUWAK-CXTNQITHSA-M 31922 InChI=1S/C28H30ClNO10/c1-12(2)5-6-13-11-14(7-9-16(13)31)25(36)30-19-20(32)15-8-10-17(18(29)23(15)39-26(19)37)38-27-22(34)21(33)24(35)28(3,4)40-27/h5,7-11,21-22,24,27,31-35H,6H2,1-4H3,(H,30,36)/p-1/t21-,22+,24+,27+/m0/s1 C12472 cpd09216 MNXM7597 Novclobiocin 104 Novclobiocin 104 C29H31ClNO10 588 ModelSEED -1 1 0 null 0 -224.06 3.24185 null null null CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OC1(C)C)Oc1ccc2c(c1Cl)oc(=O)c(c2[O-])NC(=O)c1ccc(c(c1)CC=C(C)C)O FLWNVTUDIWPFJL-ZJTSJXPUSA-M 31921 InChI=1S/C29H32ClNO10/c1-13(2)6-7-14-12-15(8-10-17(14)32)26(36)31-20-21(33)16-9-11-18(19(30)24(16)40-27(20)37)39-28-23(35)22(34)25(38-5)29(3,4)41-28/h6,8-12,22-23,25,28,32-35H,7H2,1-5H3,(H,31,36)/p-1/t22-,23+,25+,28+/m0/s1 C12473 cpd09217 MNXM7599 Novobiocic acid Novobiocic acid C22H20NO6 394 ModelSEED -1 1 0 null 0 -111.41 2.76761 null null null CC(=CCc1cc(ccc1O)C(=O)Nc1c(=O)oc2c(c1O)ccc(c2C)O)C NMCFFEJWADWZTI-UHFFFAOYSA-M 31923;73953 InChI=1S/C22H21NO6/c1-11(2)4-5-13-10-14(6-8-17(13)25)21(27)23-18-19(26)15-7-9-16(24)12(3)20(15)29-22(18)28/h4,6-10,24-26H,5H2,1-3H3,(H,23,27)/p-1 C12474 CPD-15415 cpd09218 MNXM7279 Desmethyldescarbamoylnovobiocin Desmethyldescarbamoylnovobiocin C29H32NO10 554 ModelSEED -1 1 0 null 0 -234.98 3.15329 null null null CC(=CCc1cc(ccc1O)C(=O)Nc1c(=O)oc2c(c1[O-])ccc(c2C)O[C@@H]1OC(C)(C)[C@@H]([C@H]([C@H]1O)O)O)C ZCIRPBAEIIAERP-ZJTSJXPUSA-M 31469;73957 InChI=1S/C29H33NO10/c1-13(2)6-7-15-12-16(8-10-18(15)31)26(36)30-20-21(32)17-9-11-19(14(3)24(17)39-27(20)37)38-28-23(34)22(33)25(35)29(4,5)40-28/h6,8-12,22-23,25,28,31-35H,7H2,1-5H3,(H,30,36)/p-1/t22-,23+,25+,28+/m0/s1 C12475 CPD-15420 cpd09219 MNXM7278 Descarbamoylnovobiocin Descarbamoylnovobiocin C30H34NO10 568 ModelSEED -1 1 0 null 0 -220.33 3.23453 null null null CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OC1(C)C)Oc1ccc2c(c1C)oc(=O)c(c2[O-])NC(=O)c1ccc(c(c1)CC=C(C)C)O UZHGFJZFJRMSOS-NANZAVOOSA-M 31467;73955 InChI=1S/C30H35NO10/c1-14(2)7-8-16-13-17(9-11-19(16)32)27(36)31-21-22(33)18-10-12-20(15(3)25(18)40-28(21)37)39-29-24(35)23(34)26(38-6)30(4,5)41-29/h7,9-13,23-24,26,29,32-35H,8H2,1-6H3,(H,31,36)/p-1/t23-,24+,26+,29+/m0/s1 C12476 CPD-15419 cpd09220 MNXM10066 3-Methylpyrrole-2,4-dicarboxylic acid 3-Methylpyrrole-2,4-dicarboxylic acid C7H5NO4 167 ModelSEED -2 1 0 null 0 -125.16 1.39813 null null null [O-]C(=O)c1[nH]cc(c1C)C(=O)[O-] DVIKMLHVAWYDMS-UHFFFAOYSA-L 31119 InChI=1S/C7H7NO4/c1-3-4(6(9)10)2-8-5(3)7(11)12/h2,8H,1H3,(H,9,10)(H,11,12)/p-2 C12477 cpd09221 MNXM7203 Coumeroic acid Coumeroic acid C17H12N2O7 356 ModelSEED -2 1 0 null 0 -168.88 2.89592 null null null O=c1oc2c(C)c(O)ccc2c(c1NC(=O)c1[nH]cc(c1C)C(=O)[O-])O DBCRBUVJYHSJEQ-UHFFFAOYSA-L 31435 InChI=1S/C17H14N2O7/c1-6-9(16(23)24)5-18-11(6)15(22)19-12-13(21)8-3-4-10(20)7(2)14(8)26-17(12)25/h3-5,18,20-21H,1-2H3,(H,19,22)(H,23,24)/p-2 C12478 cpd09222 MNXM7201 Coumermic acid Coumermic acid C27H19N3O10 545 ModelSEED -2 1 0 null 0 -212.6 4.91186 null null null O=C(c1c[nH]c(c1C)C(=O)Nc1c(=O)oc2c(c1O)ccc(c2C)O)Nc1c(=O)oc2c(c1O)ccc(c2C)O KUACUXAJPDYURP-UHFFFAOYSA-L 31433 InChI=1S/C27H21N3O10/c1-9-14(24(35)29-18-20(33)12-4-6-15(31)10(2)22(12)39-26(18)37)8-28-17(9)25(36)30-19-21(34)13-5-7-16(32)11(3)23(13)40-27(19)38/h4-8,28,31-34H,1-3H3,(H,29,35)(H,30,36)/p-2 C12479 cpd09223 MNXM7202 Coumermycin D Coumermycin D C43H47N3O18 893 ModelSEED -2 1 0 null 0 -430.44 5.8976 null null null CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OC1(C)C)Oc1ccc2c(c1C)oc(=O)c(c2[O-])NC(=O)c1[nH]cc(c1C)C(=O)Nc1c(=O)oc2c(c1[O-])ccc(c2C)O[C@@H]1OC(C)(C)[C@@H]([C@H]([C@H]1O)O)OC MDWKFXALIRELND-UYUGCTTCSA-L 31434 InChI=1S/C43H49N3O18/c1-15-20(36(53)45-24-26(47)18-10-12-21(16(2)32(18)61-38(24)55)59-40-30(51)28(49)34(57-8)42(4,5)63-40)14-44-23(15)37(54)46-25-27(48)19-11-13-22(17(3)33(19)62-39(25)56)60-41-31(52)29(50)35(58-9)43(6,7)64-41/h10-14,28-31,34-35,40-41,44,47-52H,1-9H3,(H,45,53)(H,46,54)/p-2/t28-,29-,30+,31+,34+,35+,40+,41+/m0/s1 C12480 cpd09224 MNXM4579 dTDP-5-dimethyl-L-lyxose dTDP-5-dimethyl-L-lyxose C17H26N2O15P2 560 ModelSEED -2 1 0 null 0 -688.21 2.84904 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1OC(C)(C)[C@@H]([C@H]([C@H]1O)O)O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O DVDRTBMEUQUIJJ-FNTRQBMGSA-L 32333;74153 InChI=1S/C17H28N2O15P2/c1-7-5-19(16(25)18-14(7)24)10-4-8(20)9(31-10)6-30-35(26,27)34-36(28,29)33-15-12(22)11(21)13(23)17(2,3)32-15/h5,8-13,15,20-23H,4,6H2,1-3H3,(H,26,27)(H,28,29)(H,18,24,25)/p-2/t8-,9+,10+,11-,12+,13+,15+/m0/s1 C12481 CPD-15496 cpd09225 MNXM16389 Boric acid Boric acid H3BO3 62 ModelSEED 2 1 0 null 0 10000000 10000000 null null null OB(O)O KGBXLFKZBHKPEV-UHFFFAOYSA-N HMDB35731 22908;29254;29255;33118;22911;31299;41248 InChI=1S/BH3O3/c2-1(3)4/h2-4H C12486 BORATE cpd09227 MNXM152979 Butenafine hydrochloride Butenafine hydrochloride C23H27N 317 ModelSEED 0 1 0 null 0 95.191 2.89279 null null null C[NH+](Cc1cccc2c1cccc2)Cc1ccc(cc1)C(C)(C)C.Cl LJBSAUIFGPSHCN-UHFFFAOYSA-N 31325 InChI=1S/C23H27N.ClH/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20;/h5-15H,16-17H2,1-4H3;1H C12490 cpd09228 MNXM21422 Pyrrolnitrin Pyrrolnitrin C10H6Cl2N2O2 256 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1c[nH]cc1c1cccc(c1N(=O)=O)Cl QJBZDBLBQWFTPZ-UHFFFAOYSA-N 32079 InChI=1S/C10H6Cl2N2O2/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12/h1-5,13H C12491 CPD-12776 cpd09230 MNXM64274 Nateglinide Nateglinide C19H26NO3 316 ModelSEED -1 1 0 null 0 -56.82 1.53126 null null null CC([C@@H]1CC[C@H](CC1)C(=O)N[C@@H](C(=O)[O-])Cc1ccccc1)C OELFLUMRDSZNSF-BRWVUGGUSA-M HMDB14869 31897 InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/p-1/t15-,16-,17-/m1/s1 C12508 cpd09231 MNXM52381 Eplerenone Eplerenone C24H30O6 414 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[C@@H]1CC2=CC(=O)CC[C@@]2([C@@]23[C@@H]1[C@@H]1CC[C@]4([C@@]1(C)C[C@@H]3O2)CCC(=O)O4)C JUKPWJGBANNWMW-VWBFHTRKSA-N HMDB14838 31547 InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1 C12512 cpd09232 MNXM79894 Pyriditol Pyriditol C16H20N2O4S2 368 ModelSEED 0 1 0 null 0 -46.17 3.51618 null null null null cpd09234 MNXM4402 5alpha-Androstan-3beta,17beta-diol 5alpha-Androstan-3beta,17beta-diol C19H32O2 292 ModelSEED 0 1 0 null 0 -49.38 7.18835 null null null O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C CBMYJHIOYJEBSB-YSZCXEEOSA-N HMDB00493 18329;12167;20637;31138;40768 InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1 C12525 ALPHA-ANDROSTAN-3BETA17BETA-DIOL cpd09235 MNXM83398 Tazarotene Tazarotene C21H21NO2S 351 ModelSEED 0 1 0 null 0 97.55 5.12747 null null null CCOC(=O)c1ccc(nc1)C#Cc1ccc2c(c1)C(C)(C)CCS2 OGQICQVSFDPSEI-UHFFFAOYSA-N HMDB14937 32184 InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3 C12531 cpd09236 MNXM82974 Sulfamonomethoxine Sulfamonomethoxine C11H12N4O3S 280 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ncnc(c1)NS(=O)(=O)c1ccc(cc1)N BUCCGGLGRHELAT-UHFFFAOYSA-N 32164 InChI=1S/C11H11N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3/q-1 C12540 cpd09237 MNXM159122 Oxetacaine Oxetacaine C28H41N3O3 467 ModelSEED 0 1 0 null 0 11.56 3.97429 null null null OCCN(CC(=O)N(C(Cc1ccccc1)(C)C)C)CC(=O)N(C(Cc1ccccc1)(C)C)C FTLDJPRFCGDUFH-UHFFFAOYSA-N 31947 InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3 C12552 cpd09238 MNXM160402 Potassium acetate Potassium acetate C2H3O2 59 ModelSEED -1 1 0 null 0 -88.29 0.5 null null null [O-]C(=O)C.[K] SCVFZCLFOSHCOH-UHFFFAOYSA-M 32029 InChI=1S/C2H4O2.K/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1 C12554 cpd09239 MNXM153225 Cefepime hydrochloride Cefepime hydrochloride C19H25N6O5S2 481 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C[N+]1(C)CCCC1.O.Cl.[Cl-] LRAJHPGSGBRUJN-OMIVUECESA-N 31368 InChI=1S/C19H24N6O5S2.2ClH.H2O/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11;;;/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29);2*1H;1H2/b23-12-;;;/t13-,17-;;;/m1.../s1 C12557 cpd09240 MNXM160978 Saquinavir mesilate Saquinavir mesilate C39H53N6O8S 765 ModelSEED -1 1 0 null 0 -62.8825 6.12934 null null null [O-]S(=O)(=O)C.NC(=O)C[C@@H](C(=O)N[C@H]([C@@H](C[NH+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)c1ccc2c(n1)cccc2 IRHXGOXEBNJUSN-YOXDLBRISA-N 32121 InChI=1S/C38H50N6O5.CH4O3S/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29;1-5(2,3)4/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49);1H3,(H,2,3,4)/t26-,27+,30-,31-,32-,33+;/m0./s1 C12560 cpd09241 MNXM42589 Aripiprazole Aripiprazole C23H27Cl2N3O2 447 ModelSEED 0 1 0 null 0 66.42 3.01738 null null null O=C1CCc2c(N1)cc(cc2)OCCCC[NH+]1CCN(CC1)c1cccc(c1Cl)Cl CEUORZQYGODEFX-UHFFFAOYSA-O HMDB05042 31236 InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)/p+1 C12564 cpd09242 MNXM127627 Magnesium oxide Magnesium oxide HMgO 41 ModelSEED 2 1 0 null 0 10000000 10000000 null null null O.[Mg+2] HMDB15458 31794 C12567 cpd09243 MNXM160427 Potassium hydroxide Potassium hydroxide HKO 56 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O.[K+] KWYUFKZDYYNOTN-UHFFFAOYSA-M 32035 InChI=1S/K.H2O/h;1H2/q+1;/p-1 C12568 cpd09244 MNXM161165 Sodium hydroxide Sodium hydroxide H2O 18 ModelSEED 0 1 0 null 0 -56.687 0.5 null null null O.[Na+] HEMHJVSKTPXQMS-UHFFFAOYSA-M 32145 InChI=1S/Na.H2O/h;1H2/q+1;/p-1 C12569 cpd09245 MNXM159616 Pheniramine maleate Pheniramine maleate C20H22N2O4 354 ModelSEED -2 1 0 null 0 -38.92 2.11284 null null null C[NH+](CC[CH](c1ccccn1)c1ccccc1)C.[O-]C(=O)/C=C\C(=O)[O-] SSOXZAQUVINQSA-BTJKTKAUSA-N 31990 InChI=1S/C16H20N2.C4H4O4/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16;5-3(6)1-2-4(7)8/h3-10,12,15H,11,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1- C12574 cpd09246 MNXM74908 Pheneturide Pheneturide C11H14N2O2 206 ModelSEED 0 1 0 null 0 -38.21 1.27823 null null null CC[CH](c1ccccc1)C(=O)NC(=O)N AJOQSQHYDOFIOX-UHFFFAOYSA-N 31989 InChI=1S/C11H14N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H3,12,13,14,15) C12590 cpd09247 MNXM52033 Emtricitabine Emtricitabine C8H10FN3O3S 247 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1nc(=O)n(cc1F)[C@@H]1CS[C@@H](O1)CO XQSPYNMVSIKCOC-NTSWFWBYSA-N HMDB15017 31536;174911 InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 C12599 cpd09248 MNXM74924 Phenol red Phenol red C19H14O5S 354 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(cc1)C1(OS(=O)(=O)c2c1cccc2)c1ccc(cc1)O BELBBZDIHDAJOR-UHFFFAOYSA-N 31991 InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H C12600 cpd09249 MNXM161163 Sodium bicarbonate Sodium bicarbonate Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)O.[Na] UIIMBOGNXHQVGW-UHFFFAOYSA-M 32139 InChI=1S/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1 C12603 cpd09250 MNXM158806 Novobiocin sodium Novobiocin sodium Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1[C@@H](OC(=O)N)[C@@H](O)[C@@H](OC1(C)C)Oc1ccc2c(c1C)oc(=O)c(c2[O-])NC(=O)c1ccc(c(c1)CC=C(C)C)O.[Na] WWPRGAYLRGSOSU-RNROJPEYSA-M 31924 InChI=1S/C31H36N2O11.Na/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29;/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37);/q;+1/p-1/t23-,25+,26-,29-;/m1./s1 C12609 cpd09251 MNXM95848 Sulfalene Sulfalene C11H11N4O3S 279 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1nccnc1[N-]S(=O)(=O)c1ccc(cc1)N KXRZBTAEDBELFD-UHFFFAOYSA-O InChI=1S/C11H12N4O3S/c1-18-11-10(13-6-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)/p+1 cpd09252 MNXM1799 3hcinnm 3-Coumaric acid C9H7O3 163 ModelSEED -1 1 0 null 0 -71.75 1.10005 null null null [O-]C(=O)/C=C/c1cccc(c1)O KKSDGJDHHZEWEP-SNAWJCMRSA-M HMDB01713;HMDB62774 32357;47925;47927;47928 InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/p-1/b5-4+ C12621 3hcinnm CPD-10797 cpd09253 MNXM2161 cenchddd cis-3-(3-Carboxyethenyl)-3,5-cyclohexadiene-1,2-diol C9H9O4 181 ModelSEED -1 1 0 null 0 -104.93 1.46977 null null null [O-]C(=O)/C=C/C1=CC=C[C@@H]([C@@H]1O)O AEUBLTTWYCDTGM-HXOXMVQHSA-M 49071;60108;61451;61462 InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/p-1/b5-4+/t7-,9+/m0/s1 C12622 cenchddd cpd09254 MNXM1130 dhcinnm 2,3-dihydroxicinnamic acid C9H7O4 179 ModelSEED -1 1 0 null 0 -111.23 1.26745 null null null [O-]C(=O)/C=C/c1cccc(c1O)O SIUKXCMDYPYCLH-SNAWJCMRSA-M HMDB32057 32356;48681;58642 InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/p-1/b5-4+ C12623 dhcinnm CPD-10796 cpd09255 MNXM2040 hkntd 2-Hydroxy-6-ketononatrienedioate C9H6O6 210 ModelSEED -2 1 0 null 0 -167.42 1.67752 null null null O=C(/C=C/C(=O)[O-])/C=C\CC(=O)C(=O)[O-] WCJYZUFKKTYNLB-PFCALIJCSA-L 61450;61467 InChI=1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/p-2/b2-1-,5-4+,7-3+ C12624 hkntd cpd09256 MNXM3550 Biochanin A 7-O-(6-O-malonyl-beta-D-glucoside) Biochanin A 7-O-(6-O-malonyl-beta-D-glucoside) C25H23O13 531 ModelSEED -1 1 0 null 0 -367.15 3.17004 null null null COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O[C@@H]1O[C@H](COC(=O)CC(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O VRCBYTZZZFFKEN-RBZNUJCTSA-L 28556;20677;2152;31287;58577;77876 InChI=1S/C25H24O13/c1-34-12-4-2-11(3-5-12)14-9-35-16-7-13(6-15(26)20(16)21(14)30)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28)/p-2/t17-,22-,23+,24-,25-/m1/s1 C12625 CPD-4564 cpd09257 MNXM5799 Trifolin Trifolin C21H20O11 448 ModelSEED 0 1 0 null 0 -304.78 3.18677 null null null OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)[O-])c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O JPUKWEQWGBDDQB-DTGCRPNFSA-M HMDB30864 31742;76104 InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/p-1/t13-,15+,17+,18-,21+/m1/s1 C12626 CPD-7260 cpd09258 MNXM8316 Rhoifolin Rhoifolin C27H30O14 578 ModelSEED 0 1 0 null 0 -388.77 4.26203 null null null OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O RPMNUQRUHXIGHK-PYXJVEIZSA-M HMDB38848 31227 InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/p-1/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 C12627 APIGENIN-7-O-NEOHESPERIDOSIDE cpd09259 MNXM114258 Vitexin 2''-rhamnoside Vitexin 2''-rhamnoside C27H29O14 577 ModelSEED -1 1 0 null 0 -396.35 4.38152 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1c(=[O+])cc(c2c1oc(cc2[O-])c1ccc(cc1)O)[O-] LYGPBZVKGHHTIE-JZUNINQASA-M 32298;60013;78636;82682 InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/p-1/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27+/m0/s1 C12628 VITEXIN-2-O-B-L-RHAMNOSIDE cpd09260 MNXM6136 Isoswertisin 2''-rhamnoside Isoswertisin 2''-rhamnoside C28H32O14 592 ModelSEED 0 1 0 null 0 -390.4 4.34286 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1c(OC)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O HFUYHHROXLKXRR-FKTIEMRLSA-M 31143;77809;78640;82684 InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-16(38-2)8-14(32)18-13(31)7-15(40-25(18)19)11-3-5-12(30)6-4-11/h3-8,10,17,20-24,26-30,32-37H,9H2,1-2H3/p-1/t10-,17+,20-,21+,22+,23-,24+,26-,27+,28+/m0/s1 C12629 7-O-METHYLVITEXIN-2-O-B-L-RHAMNOSIDE cpd09261 MNXM8849 Scolymoside Scolymoside C27H30O15 594 ModelSEED 0 1 0 null 0 -428.25 4.36975 null null null OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O SHPPXMGVUDNKLV-KMFFXDMSSA-M HMDB05799 31788 InChI=1S/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3/p-1/t9-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 C12630 LUTEOLIN-7-O-NEOHESPERIDOSIDE cpd09262 MNXM2322 2-Hydroxy-2,3-dihydrogenistein 2-Hydroxy-2,3-dihydrogenistein C15H12O6 288 ModelSEED 0 1 0 null 0 -153.65 2.27251 null null null Oc1ccc(cc1)[CH]1[CH](O)Oc2c(C1=O)c(O)cc(c2)O UQOJAGBSKPHQOG-UHFFFAOYSA-N 31080;58636 InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)12-14(19)13-10(18)5-9(17)6-11(13)21-15(12)20/h1-6,12,15-18,20H C12631 CPD-3161 cpd09263 MNXM2129 Luteolin 7-O-beta-D-diglucuronide Luteolin 7-O-beta-D-diglucuronide C27H24O18 636 ModelSEED -2 1 0 null 0 -550.92 4.34217 null null null [O-]C(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O PBBVWJQPAZYQDB-DBFWEQBMSA-K HMDB60297 57815;60077;77989 InChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-30,32-36H,(H,37,38)(H,39,40)/p-3/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1 C12632 LUTEOLIN-7-O-BETA-D-DIGLUCURONIDE cpd09264 MNXM2389 Laricitrin Laricitrin C16H11O8 331 ModelSEED -1 1 0 null 0 -201.91 2.9081 null null null COc1cc(cc(c1O)O)c1[oH+]c2=CC(=[O+])C=C(c2c(c1[O-])[O-])[O-] CFYMYCCYMJIYAB-UHFFFAOYSA-M 31763;60006 InChI=1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3/p-1 C12633 CPD-8605 cpd09265 MNXM5800 Sophoraflavonoloside Sophoraflavonoloside C27H30O16 610 ModelSEED 0 1 0 null 0 -463.26 4.3652 null null null OC[C@H]1O[C@@H](Oc2c([O-])c3c([O-])cc(=[O+])cc3oc2c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O LKZDFKLGDGSGEO-UJECXLDQSA-M 31743 InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/p-1/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1 C12634 cpd09266 MNXM5193 Kaempferol 3-sophorotrioside Kaempferol 3-sophorotrioside C33H40O21 772 ModelSEED 0 1 0 null 0 -621.74 5.70513 null null null OC[C@H]1O[C@@H](Oc2c([O-])c3c([O-])cc(=[O+])cc3oc2c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O MGAFCXOXRHSKIA-MEBVLIOMSA-M HMDB32008 31744 InChI=1S/C33H40O21/c34-7-15-19(40)23(44)26(47)31(49-15)53-29-24(45)20(41)17(9-36)51-33(29)54-30-25(46)21(42)16(8-35)50-32(30)52-28-22(43)18-13(39)5-12(38)6-14(18)48-27(28)10-1-3-11(37)4-2-10/h1-6,15-17,19-21,23-26,29-42,44-47H,7-9H2/p-1/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,29-,30-,31+,32+,33+/m1/s1 C12635 cpd09267 MNXM7458 Kaempferol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)- beta-D-glucoside] Kaempferol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)- beta-D-glucoside] C42H46O23 918 ModelSEED 0 1 0 null 0 -644.19 6.08485 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO)Oc2c(oc3c(c2[O-])c([O-])cc(=[O+])c3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O LFLDSGWMOQHQIG-WRICPQPISA-M 31741 InChI=1S/C42H46O23/c43-13-23-29(51)34(56)39(41(60-23)63-37-31(53)27-21(48)11-20(47)12-22(27)59-36(37)17-4-8-19(46)9-5-17)65-42-38(33(55)28(50)24(14-44)61-42)64-40-35(57)32(54)30(52)25(62-40)15-58-26(49)10-3-16-1-6-18(45)7-2-16/h1-12,23-25,28-30,32-35,38-48,50-52,54-57H,13-15H2/p-1/b10-3+/t23-,24-,25-,28-,29-,30-,32+,33+,34+,35-,38-,39-,40+,41+,42+/m1/s1 C12636 cpd09268 MNXM12834 Quercetin 3-O-[beta-D-xylosyl-(1->2)-beta-D-glucoside] Quercetin 3-O-[beta-D-xylosyl-(1->2)-beta-D-glucoside] C26H28O16 596 ModelSEED 0 1 0 null 0 -464.52 4.34353 null null null OC[C@H]1O[C@@H](Oc2c([O-])c3c([O-])cc(=[O+])cc3oc2c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O NKFZLEYLWAFYEH-CJNLAGEVSA-M 32081 InChI=1S/C26H28O16/c27-6-15-18(34)20(36)24(42-25-21(37)17(33)13(32)7-38-25)26(40-15)41-23-19(35)16-12(31)4-9(28)5-14(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,13,15,17-18,20-21,24-34,36-37H,6-7H2/p-1/t13-,15-,17+,18-,20+,21-,24-,25+,26+/m1/s1 C12637 cpd09269 MNXM12833 Quercetin 3-O-malonylglucoside Quercetin 3-O-malonylglucoside C24H21O15 549 ModelSEED -1 1 0 null 0 -459.54 3.32099 null null null [O-]C(=O)CC(=O)OC[C@H]1O[C@@H](Oc2c([O-])c3c([O-])cc(=[O+])cc3oc2c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NBQPHANHNTWDML-UJKBSQBPSA-L 32080 InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/p-2/t14-,18-,20+,21-,24+/m1/s1 C12638 cpd09270 MNXM6414 Quercimeritrin Quercimeritrin C21H19O12 463 ModelSEED -1 1 0 null 0 -335.56 3.41874 null null null null BBFYUPYFXSSMNV-HMGRVEAOSA-M 28529;26480;32084;8704 InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/p-1/t13-,15-,17+,19-,21-/m1/s1 C12639 CPD-8006 cpd09271 MNXM2271 Bisdemalonylsalvianin Bisdemalonylsalvianin C36H35O18 755 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc(=O)cc3c2cc(O[C@@H]2O[C@H](COC(=O)/C=C/c4ccc(c(c4)O)O)[C@H]([C@@H]([C@H]2O)O)O)c(o3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O MLLMLJXCGLXOIJ-AQAMAIGXSA-N 31966;58640 InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-3-5-17(38)6-4-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 C12640 CPD-7140 cpd09272 MNXM3174 Monodemalonylsalvianin Monodemalonylsalvianin C39H36O21 840 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(/C=C/c1ccc(c(c1)O)O)OC[C@H]1O[C@@H](Oc2cc3c(cc(=O)cc3oc2c2ccc(cc2)O)O[C@@H]2O[C@H](COC(=O)CC(=O)[O-])[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O HWGACSBPJIKSNP-KMKFZPLVSA-M 31121;58638 InChI=1S/C39H38O21/c40-18-5-3-17(4-6-18)37-25(58-39-36(53)34(51)31(48)26(60-39)14-54-29(46)8-2-16-1-7-21(42)22(43)9-16)12-20-23(56-37)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p-1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1 C12641 CPD-7141 cpd09273 MNXM6373 Pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside) Pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside) C24H20O13 516 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(oc2c2ccc(cc2)O)cc(cc3=O)O)[C@@H]([C@H]([C@@H]1O)O)O XLZUBCUKXQFBKB-JZWLZXDTSA-M 31965 InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)23-16(7-13-14(27)5-12(26)6-15(13)35-23)36-24-22(33)21(32)20(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,20-22,24,31-33H,8-9H2,(H3-,25,26,27,28,29)/p-1/t17-,20-,21+,22-,24-/m1/s1 C12642 CPD-7149 cpd09274 MNXM5109 Cyanidin-3-(6'-malonylglucoside) Cyanidin-3-(6'-malonylglucoside) C24H20O14 532 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(=O)cc(cc3oc2c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O ROQLTZUOXIQBDO-JZWLZXDTSA-L 31442 InChI=1S/C24H22O14/c25-10-4-13(27)11-6-16(23(36-15(11)5-10)9-1-2-12(26)14(28)3-9)37-24-22(34)21(33)20(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,20-22,24,32-34H,7-8H2,(H4-,25,26,27,28,29,30)/p-2/t17-,20-,21+,22-,24-/m1/s1 C12643 CPD-16542 cpd09275 MNXM3686 Pelargonidin 3-O-rutinoside Pelargonidin 3-O-rutinoside C27H29O14 577 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Oc1ccc(cc1)c1oc2cc(O)cc(=O)c2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O IFYOHQQBIKDHFT-ASZXTAQUSA-N 31968;60048 InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-27,31-36H,9H2,1H3,(H2-,28,29,30)/t10-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1 C12644 CPD-7144 cpd09276 MNXM5255 Pelargonidin 3-rutinoside-5-glucopyranoside Pelargonidin 3-rutinoside-5-glucopyranoside C33H39O19 739 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc(=O)cc3c2cc(O[C@@H]2O[C@H](CO[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]2O)O)O)c(o3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O YTMOEUVNNYCFEO-WYHZMSGGSA-N 31969;60001 InChI=1S/C33H40O19/c1-11-21(37)24(40)27(43)31(47-11)46-10-20-23(39)26(42)29(45)33(52-20)50-18-8-15-16(48-30(18)12-2-4-13(35)5-3-12)6-14(36)7-17(15)49-32-28(44)25(41)22(38)19(9-34)51-32/h2-8,11,19-29,31-34,37-45H,9-10H2,1H3,(H-,35,36)/t11-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1 C12645 CPD-7148 cpd09277 MNXM7212 Cyanidin 3-O-rutinoside 5-O-beta-D-glucoside Cyanidin 3-O-rutinoside 5-O-beta-D-glucoside C33H39O20 755 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc(=O)cc3c2cc(O[C@@H]2O[C@H](CO[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]2O)O)O)c(o3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O DFJZNAHUOVEDQB-HWKLKBEVSA-N 16596;14040;23432;31443;3977;57830 InChI=1S/C33H40O20/c1-10-21(38)24(41)27(44)31(48-10)47-9-20-23(40)26(43)29(46)33(53-20)51-18-7-13-16(49-30(18)11-2-3-14(36)15(37)4-11)5-12(35)6-17(13)50-32-28(45)25(42)22(39)19(8-34)52-32/h2-7,10,19-29,31-34,38-46H,8-9H2,1H3,(H2-,35,36,37)/t10-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1 C12646 CPD-15002 cpd09278 MNXM9102 Salvianin Salvianin C42H37O24 925 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(=O)cc3c2cc(O[C@@H]2O[C@H](COC(=O)/C=C/c4ccc(c(c4)O)O)[C@H]([C@@H]([C@H]2O)O)O)c(o3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1OC(=O)CC(=O)[O-])O)O PJBHNEIXNNZROX-QBMVVDGVSA-L 32115;71606 InChI=1S/C42H40O24/c43-19-5-3-18(4-6-19)39-26(63-41-37(57)35(55)34(54)27(64-41)15-59-31(51)8-2-17-1-7-22(45)23(46)9-17)12-21-24(61-39)10-20(44)11-25(21)62-42-38(58)36(56)40(66-33(53)14-30(49)50)28(65-42)16-60-32(52)13-29(47)48/h1-12,27-28,34-38,40-42,54-58H,13-16H2,(H5-,43,44,45,46,47,48,49,50,51)/p-2/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1 C12647 CPD-7142 cpd09279 MNXM153538 Citric acid monohydrate Citric acid monohydrate C6H5O7 189 ModelSEED -3 1 0 null 0 -280.44 0.496391 null null null [O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.O YASYEJJMZJALEJ-UHFFFAOYSA-N 31404 InChI=1S/C6H8O7.H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2 C12649 CPD0-2621 cpd09280 MNXM8368 Capecitabine Capecitabine C15H22FN3O6 359 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCOC(=O)/N=c/1\[nH]c(=O)n(cc1F)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)C GAGWJHPBXLXJQN-UORFTKCHSA-N HMDB15233 31348 InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 C12650 cpd09281 MNXM159649 Phenylpropanolamine hydrochloride Phenylpropanolamine hydrochloride C9H13NO 151 ModelSEED 0 1 0 null 0 -1.35 0.912701 null null null null DYWNLSQWJMTVGJ-KUSKTZOESA-N 31996 InChI=1S/C9H13NO.ClH/c1-7(10)9(11)8-5-3-2-4-6-8;/h2-7,9,11H,10H2,1H3;1H/t7-,9-;/m0./s1 cpd09282 MNXM67625 Paramethasone acetate Paramethasone acetate C24H31FO6 434 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F HYRKAAMZBDSJFJ-LFDBJOOHSA-N 31963 InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21-,22+,23+,24+/m1/s1 C12656 cpd09283 MNXM67588 Pantethine Pantethine C22H42N4O8S2 554 ModelSEED 0 1 0 null 0 -263.11 3.13106 null null null OCC([CH](C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[CH](C(CO)(C)C)O)O)(C)C DJWYOLJPSHDSAL-ROUUACIJSA-N HMDB03828 31959 InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1 C12661 CPD-16617 cpd09284 MNXM59965 Josamycin Josamycin C42H70NO15 828 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=CC[C@H]1C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)[NH+](C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)O)OC(=O)CC(C)C)OC)OC(=O)C)C XJSFLOJWULLJQS-NGVXBBESSA-O HMDB15418 31739 InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/p+1/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1 C12662 CPD-15942 cpd09285 MNXM160470 Prednisolone sodium succinate Prednisolone sodium succinate Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C.[Na] QZMMRXNCFBSYAN-CODXZCKSSA-M 32044 InChI=1S/C25H32O8.Na/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30;/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30);/q;-1/p-1/t16-,17-,18-,22+,23-,24-,25-;/m0./s1 C12666 cpd09286 MNXM165097 QUOSP QUOSP C27H30O17 626 ModelSEED 0 1 0 null 0 -502.74 4.47753 null null null OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)[O-])c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O RDUAJIJVNHKTQC-UJECXLDQSA-M 32082 InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2/p-1/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1 C12667 CPD-14849 cpd09287 MNXM168959 Quercetin 3-sophorotrioside Quercetin 3-sophorotrioside C33H40O22 788 ModelSEED 0 1 0 null 0 -661.22 5.79974 null null null OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)[O-])c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O IQBMWEYFKNVACH-MEBVLIOMSA-M 32083 InChI=1S/C33H40O22/c34-6-15-19(41)23(45)26(48)31(50-15)54-29-24(46)20(42)17(8-36)52-33(29)55-30-25(47)21(43)16(7-35)51-32(30)53-28-22(44)18-13(40)4-10(37)5-14(18)49-27(28)9-1-2-11(38)12(39)3-9/h1-5,15-17,19-21,23-26,29-43,45-48H,6-8H2/p-1/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,29-,30-,31+,32+,33+/m1/s1 C12668 CPD-14850 cpd09288 MNXM9133 Tegafur Tegafur C8H9FN2O3 200 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1nc(O)n(cc1F)[CH]1CCCO1 WFWLQNSHRPWKFK-UHFFFAOYSA-N 32188 InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13) C12673 tega cpd09289 MNXM43671 Benzylhydrochlorothiazide Benzylhydrochlorothiazide C14H14ClN3O4S2 387 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cc2N[CH](Cc3ccccc3)NS(=O)(=O)c2cc1S(=O)(=O)N BWSSMIJUDVUASQ-UHFFFAOYSA-N 31269 InChI=1S/C14H14ClN3O4S2/c15-10-7-11-13(8-12(10)23(16,19)20)24(21,22)18-14(17-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,17-18H,6H2,(H2,16,19,20) C12675 cpd09290 MNXM125438 Acrinol Acrinol C18H20N3O4 342 ModelSEED -1 1 0 null 0 -59.84 2.88057 null null null [O-]C(=O)[CH](O)C.CCOc1ccc2c(c1)c(N)c1c([nH+]2)cc(cc1)N IYLLULUTZPKQBW-UHFFFAOYSA-N 31172 InChI=1S/C15H15N3O.C3H6O3/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13;1-2(4)3(5)6/h3-8H,2,16H2,1H3,(H2,17,18);2,4H,1H3,(H,5,6) C12677 cpd09291 MNXM156095 Floxacillin sodium Floxacillin sodium C19H16ClFN3O5S 452 ModelSEED -1 1 0 null 0 -139.35 2.93652 null null null null OTEANHMVDHZOPB-SLINCCQESA-M 31615 InChI=1S/C19H17ClFN3O5S.Na/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);/q;+1/p-1/t13-,14+,17-;/m1./s1 cpd09292 MNXM152631 Berberine chloride Berberine chloride Cl 35 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1.Cl VKJGBAJNNALVAV-UHFFFAOYSA-M HMDB41837 31271 InChI=1S/C20H18NO4.ClH/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;/h3-4,7-10H,5-6,11H2,1-2H3;1H/q+1;/p-1 C12679 cpd09294 MNXM48237 Cyclothiazide Cyclothiazide C14H16ClN3O4S2 389 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cc2N[CH](NS(=O)(=O)c2cc1S(=O)(=O)N)[CH]1C[CH]2C[CH]1C=C2 BOCUKUHCLICSIY-UHFFFAOYSA-N HMDB14744 31448;47361;598653 InChI=1S/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20) C12685 cpd09295 MNXM153216 Cefacetrile sodium Cefacetrile sodium Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C1=C(COC(=O)C)CS[C@H]2N1C(=O)[C@H]2[N-]C(=O)CC#N.[Na] GXCRUTWHNMMJEK-WYUVZMMLSA-M 31364 InChI=1S/C13H13N3O6S.Na/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21;/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21);/q;+1/p-1/t9-,12-;/m1./s1 C12691 cpd09296 MNXM120281 Carindacillin sodium Carindacillin sodium Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C([CH](C(=O)Oc1ccc2c(c1)CCC2)c1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C.[Na] QFWPXOXWAUAYAB-XZVIDJSISA-M 31358 InChI=1S/C26H26N2O6S.Na/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17;/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32);/q;+1/p-1/t18?,19-,20+,23-;/m1./s1 C12712 cpd09297 MNXM155414 Dimefline hydrochloride Dimefline hydrochloride C20H21NO3 323 ModelSEED 0 1 0 null 0 5.9 2.61466 null null null COc1ccc2c(c1CN(C)C)oc(c(c2=O)C)c1ccccc1.Cl RCISIXJGNBXXPZ-UHFFFAOYSA-N 31495 InChI=1S/C20H21NO3.ClH/c1-13-18(22)15-10-11-17(23-4)16(12-21(2)3)20(15)24-19(13)14-8-6-5-7-9-14;/h5-11H,12H2,1-4H3;1H C12717 cpd09298 MNXM52842 Ethynodiol diacetate Ethynodiol diacetate C24H32O4 384 ModelSEED 0 1 0 null 0 9.87 7.25031 null null null C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C[C@H](CC[C@H]12)OC(=O)C)OC(=O)C ONKUMRGIYFNPJW-KIEAKMPYSA-N HMDB14961 31580 InChI=1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20+,21+,22-,23-,24-/m0/s1 C12724 cpd09299 MNXM725451 Sulbutiamine Sulbutiamine C32H46N8O6S2 702 ModelSEED 0 1 0 null 0 -28.05 4.7699 null null null O=CN(/C(=C(\SS/C(=C(\N(Cc1cnc(nc1N)C)C=O)/C)/CCOC(=O)C(C)C)/CCOC(=O)C(C)C)/C)Cc1cnc(nc1N)C CHHMRHHJJYLFOZ-ZDSKVHJSSA-R InChI=1S/C32H44N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2-2,33,34,35,36,37,38)/q-2/p+4/b27-21-,28-22- cpd09300 MNXM88209 Troleandomycin Troleandomycin C41H68NO15 814 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CO[C@H]1C[C@@H](O[C@H]([C@@H]1OC(=O)C)C)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OC(=O)C)[NH+](C)C)[C@@H](C)C[C@]2(OC2)C(=O)[C@@H]([C@@H]([C@H]([C@H](OC(=O)[C@@H]1C)C)C)OC(=O)C)C LQCLVBQBTUVCEQ-QTFUVMRISA-O HMDB15448 45735;32267 InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/p+1/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1 C12753 cpd09301 MNXM61437 Mequitazine Mequitazine C20H23N2S 323 ModelSEED 1 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)N(C[CH]1C[NH+]3CC[CH]1CC3)c1c(S2)cccc1 HOKDBMAJZXIPGC-UHFFFAOYSA-O HMDB15204 31821 InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2/p+1 C12755 cpd09302 MNXM47988 Ciclacillin Ciclacillin C15H23N3O4S 341 ModelSEED 0 1 0 null 0 -103.31 2.30976 null null null [O-]C(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)C1([NH3+])CCCCC1 HGBLNBBNRORJKI-WCABBAIRSA-N HMDB15135 31444 InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9+,11-/m1/s1 C12766 cpd09303 MNXM50449 Sulbentine Sulbentine C17H18N2S2 314 ModelSEED 0 1 0 null 0 10000000 10000000 null null null S=C1SCN(CN1Cc1ccccc1)Cc1ccccc1 QFVAWNPSRQWSDU-UHFFFAOYSA-N 31477 InChI=1S/C17H18N2S2/c20-17-19(12-16-9-5-2-6-10-16)13-18(14-21-17)11-15-7-3-1-4-8-15/h1-10H,11-14H2 C12767 cpd09304 MNXM87247 Timepidium bromide Timepidium bromide Br 80 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CO[CH]1C/C(=C(\c2cccs2)/c2cccs2)/C[N+](C1)(C)C.Br QTSXMEPZSHLZFF-UHFFFAOYSA-M 32226 InChI=1S/C17H22NOS2.BrH/c1-18(2)11-13(10-14(12-18)19-3)17(15-6-4-8-20-15)16-7-5-9-21-16;/h4-9,14H,10-12H2,1-3H3;1H/q+1;/p-1 C12768 cpd09305 MNXM52552 Erythromycin ethylsuccinate Erythromycin ethylsuccinate C43H76NO16 862 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCOC(=O)CCC(=O)O[C@H]1[C@@H](O[C@@H](C[C@@H]1[NH+](C)C)C)O[C@@H]1[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@@H](C)C(=O)O[C@H](CC)[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]1(C)O)C)C)O)(C)O NSYZCCDSJNWWJL-YXOIYICCSA-O 31555 InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/p+1/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1 C12796 cpd09306 MNXM161982 Tulobuterol hydrochloride Tulobuterol hydrochloride C12H18ClNO 227 ModelSEED 0 1 0 null 0 -1.89 1.18344 null null null O[CH](c1ccccc1Cl)C[NH2+]C(C)(C)C.Cl RSLNRVYIRDVHLY-UHFFFAOYSA-N HMDB42056 32272 InChI=1S/C12H18ClNO.ClH/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13;/h4-7,11,14-15H,8H2,1-3H3;1H C12798 cpd09307 MNXM40865 Allylestrenol Allylestrenol C21H32O 300 ModelSEED 0 1 0 null 0 43.6 5.00795 null null null C=CC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CCCC[C@H]12 ATXHVCQZZJYMCF-XUDSTZEESA-N HMDB15500 31189 InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16-,17+,18+,19-,20-,21-/m0/s1 C12811 cpd09308 MNXM58893 Kainic acid Kainic acid C10H13NO4 211 ModelSEED -2 1 0 null 0 -121.78 1.04182 null null null [O-]C(=O)C[C@H]1[C@H](C[NH2+][C@@H]1C(=O)[O-])C(=C)C VLSMHEGGTFMBBZ-OOZYFLPDSA-M 31746 InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/p-1/t6-,7+,9-/m0/s1 C12819 cpd09309 MNXM44747 Bromisovalum Bromisovalum C6H11BrN2O2 223 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Br[CH](C(=O)NC(=O)N)C(C)C CMCCHHWTTBEZNM-UHFFFAOYSA-N 31304;77043 InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11) C12829 cpd09310 MNXM4980 3,4,6-Trichlorocatechol 3,4,6-Trichlorocatechol C6H3Cl3O2 212 ModelSEED 0 1 0 null 0 -63.54 2.06455 null null null Oc1c(Cl)cc(c(c1[O-])Cl)Cl LZHZRJKVYOHNTJ-UHFFFAOYSA-M 134391;32971;19870;31090 InChI=1S/C6H3Cl3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,10-11H/p-1 C12831 CPD-10622 cpd09311 MNXM5359 3,4,6-Trichloro-cis-1,2-dihydroxycyclohexa-3,5-diene 3,4,6-Trichloro-cis-1,2-dihydroxycyclohexa-3,5-diene C6H5Cl3O2 214 ModelSEED 0 1 0 null 0 -54.8 1.84944 null null null ClC1=CC(=C([C@@H]([C@@H]1O)O)Cl)Cl REPDFJGEZLAWCC-RITPCOANSA-N 19869 InChI=1S/C6H5Cl3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,5-6,10-11H/t5-,6+/m1/s1 C12832 CPD-10623 cpd09312 MNXM5433 2,3,5-Trichloro-cis,cis-muconate 2,3,5-Trichloro-cis,cis-muconate C6HCl3O4 242 ModelSEED -2 1 0 null 0 -134.44 1.90799 null null null [O-]C(=O)/C(=C\C(=C(/C(=O)[O-])\Cl)\Cl)/Cl AHDWVTPNJCBFTN-TZFCGSKZSA-L 19298;31069;36531;38426;38427 InChI=1S/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/p-2/b3-1+,4-2- C12833 CPD-10635 cpd09313 MNXM5443 2,5-Dichloro-carboxymethylenebut-2-en-4-olide 2,5-Dichloro-carboxymethylenebut-2-en-4-olide C6HCl2O4 207 ModelSEED -1 1 0 null 0 -108.82 2.58877 null null null [O-]C(=O)/C(=C/1\OC(=O)C(=C1)Cl)/Cl XJQKWSUIZRECMR-ONEGZZNKSA-M HMDB60364 31075 InChI=1S/C6H2Cl2O4/c7-2-1-3(12-6(2)11)4(8)5(9)10/h1H,(H,9,10)/p-1/b4-3+ C12834 CPD-10636 cpd09314 MNXM34561 2,5-Dichloro-4-oxohex-2-enedioate 2,5-Dichloro-4-oxohex-2-enedioate C6H2Cl2O5 224 ModelSEED -2 1 0 null 0 -181.7 1.04277 null null null Cl[CH](C(=O)/C=C(\C(=O)[O-])/Cl)C(=O)[O-] PLPVRWUZGSFJJB-UPHRSURJSA-L HMDB60363 19373;31074 InChI=1S/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,4H,(H,10,11)(H,12,13)/p-2/b2-1- C12835 CPD-10637 cpd09315 MNXM6063 2-Chloro-3-oxoadipate 2-Chloro-3-oxoadipate C6H5ClO5 192 ModelSEED -2 1 0 null 0 -196.48 0.704222 null null null [O-]C(=O)CCC(=O)[CH](C(=O)[O-])Cl YJYHEBUTQYISNJ-UHFFFAOYSA-L 19500;31078 InChI=1S/C6H7ClO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2H2,(H,9,10)(H,11,12)/p-2 C12836 CPD-8827 cpd09316 MNXM5357 3-Chloro-cis-1,2-dihydroxycyclohexa-3,5-diene 3-Chloro-cis-1,2-dihydroxycyclohexa-3,5-diene C6H7ClO2 146 ModelSEED 0 1 0 null 0 -48.44 1.22779 null null null O[C@@H]1[C@H](O)C=CC=C1Cl CEKJBAXHIQWXBY-RITPCOANSA-N 19981 InChI=1S/C6H7ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H/t5-,6+/m1/s1 C12837 cpd09317 MNXM4850 trans-4-Carboxymethylenebut-2-en-4-olide trans-4-Carboxymethylenebut-2-en-4-olide C6H3O4 139 ModelSEED -1 1 0 null 0 -100.2 2.45341 null null null [O-]C(=O)/C=C\1/C=CC(=O)O1 AYFXPGXAZMFWNH-ARJAWSKDSA-M HMDB60518 38107;27058;32358 InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/p-1/b4-3- C12838 4-CARBOXYMETHYLENEBUT-2-EN-4-OLIDE cpd09318 MNXM79857 Pyricarbate Pyricarbate C11H15N3O4 253 ModelSEED 0 1 0 null 0 -111.26 2.01865 null null null CNC(=O)OCc1cccc(n1)COC(=O)NC YEKQSSHBERGOJK-UHFFFAOYSA-N 32075 InChI=1S/C11H15N3O4/c1-12-10(15)17-6-8-4-3-5-9(14-8)7-18-11(16)13-2/h3-5H,6-7H2,1-2H3,(H,12,15)(H,13,16) C12842 cpd09319 MNXM153243 Cefpirome sulfate Cefpirome sulfate C21H23N7O9S3 613 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null RKTNPKZEPLCLSF-QHBKFCFHSA-N 31378 InChI=1S/C22H22N6O5S2.H2O4S/c1-33-26-15(13-10-35-22(23)24-13)18(29)25-16-19(30)28-17(21(31)32)12(9-34-20(16)28)8-27-7-3-5-11-4-2-6-14(11)27;1-5(2,3)4/h3,5,7,10,16,20H,2,4,6,8-9H2,1H3,(H3-,23,24,25,29,31,32);(H2,1,2,3,4)/b26-15-;/t16-,20-;/m1./s1 cpd09320 MNXM37513 Phenolsulfonic acid Phenolsulfonic acid C6H5O4S 173 ModelSEED -1 1 0 null 0 -131.632 1.12874 null null null Oc1ccc(cc1)S(=O)(=O)[O-] FEPBITJSIHRMRT-UHFFFAOYSA-M 32354 InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)/p-1 C12849 CPD-16868 cpd09321 MNXM161569 Thiamphenicol Thiamphenicol C12H15Cl2NO5S 355 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@@H](c1ccc(cc1)S(=O)(=O)C)O)NC(=O)C(Cl)Cl OTVAEFIXJLOWRX-NXEZZACHSA-N 32215 InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1 C12853 cpd09322 MNXM52625 Estradiol valerate Estradiol valerate C23H32O3 356 ModelSEED 0 1 0 null 0 -56.13 4.35311 null null null CCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O RSEPBGGWRJCQGY-RBRWEJTLSA-N 31561 InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19-,20+,21+,23+/m1/s1 C12859 cpd09323 MNXM64307 Nedaplatin Nedaplatin C2H8N2O3Pt 303 ModelSEED 5 1 0 null 0 10000000 10000000 null null null O=C1CO[Pt](O1)([N+])[N+] GYAVMUDJCHAASE-UHFFFAOYSA-M 31898 InChI=1S/C2H3O3.2H3N.Pt/c3-1-2(4)5;;;/h1H2,(H,4,5);2*1H3;/q-1;;;+2/p-1 C12862 cpd09324 MNXM83320 Am 80 Am 80 C22H24NO3 350 ModelSEED -1 1 0 null 0 -43.4 2.2682 null null null O=C(c1ccc(cc1)C(=O)[O-])Nc1ccc2c(c1)C(C)(C)CCC2(C)C MUTNCGKQJGXKEM-UHFFFAOYSA-M HMDB15605 32181 InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)/p-1 C12864 cpd09325 MNXM43666 Benzyl nicotinate Benzyl nicotinate C13H11NO2 213 ModelSEED 0 1 0 null 0 4.13 1.67099 null null null O=C(c1cccnc1)OCc1ccccc1 KVYGGMBOZFWZBQ-UHFFFAOYSA-N 31268 InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2 C12865 cpd09326 MNXM724902 Lopinavir Lopinavir C37H48N4O5 628 ModelSEED 0 1 0 null 0 -33.86 3.37108 null null null O=C(N[C@H]([C@H](C[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCCNC1=O)C(C)C)O)Cc1ccccc1)COc1c(C)cccc1C KJHKTHWMRKYKJE-SUGCFTRWSA-N HMDB15539 31781;40456 InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1 C12871 cpd09327 MNXM125434 Dialicor Dialicor C21H27NO2 325 ModelSEED 0 1 0 null 0 38.89 2.09669 null null null CC[NH+](CCOc1ccccc1C(=O)CCc1ccccc1)CC.Cl BYWIEEUABBZFEE-UHFFFAOYSA-N 31473 InChI=1S/C21H27NO2.ClH/c1-3-22(4-2)16-17-24-21-13-9-8-12-19(21)20(23)15-14-18-10-6-5-7-11-18;/h5-13H,3-4,14-17H2,1-2H3;1H C12886 cpd09328 MNXM156607 Cortisol succinate Cortisol succinate C25H33O8 461 ModelSEED -1 1 0 null 0 -244.44 6.84277 null null null [O-]C(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C VWQWXZAWFPZJDA-CGVGKPPMSA-M 31677;199284 InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/p-1/t16-,17-,18-,22+,23-,24-,25-/m0/s1 C12888 cpd09329 MNXM63725 Decanohydroxamic acid Decanohydroxamic acid C10H21NO2 187 ModelSEED 0 1 0 null 0 -64.39 0.96946 null null null CCCCCCCCCC(=O)NO QZXOLBPUAUOQFB-UHFFFAOYSA-M InChI=1S/C10H21NO2/c1-2-3-4-5-6-7-8-9-10(12)11-13/h13H,2-9H2,1H3,(H,11,12)/p-1 cpd09330 MNXM40112 Spiramycin II Spiramycin II C45H78N2O15 886 ModelSEED 2 1 0 null 0 10000000 10000000 null null null O=CC[C@H]1C[C@@H](C)[C@H](/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)[NH+](C)C)O[C@H]1C[C@@](C)(O)[C@H]([C@@H](O1)C)O)OC)OC(=O)C)C)O[C@H]1CC[C@@H]([C@H](O1)C)[NH+](C)C ZPCCSZFPOXBNDL-RSMXASMKSA-P 31168 InChI=1S/C45H76N2O15/c1-25-22-31(20-21-48)41(62-44-39(51)38(47(10)11)40(28(4)58-44)61-37-24-45(7,53)43(52)29(5)57-37)42(54-12)34(59-30(6)49)23-35(50)55-26(2)16-14-13-15-17-33(25)60-36-19-18-32(46(8)9)27(3)56-36/h13-15,17,21,25-29,31-34,36-44,51-53H,16,18-20,22-24H2,1-12H3/p+2/b14-13+,17-15+/t25-,26-,27+,28-,29+,31+,32+,33+,34-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1 C12891 cpd09331 MNXM157660 Magnesium carbonate Magnesium carbonate CHO3 61 ModelSEED -1 1 0 null 0 -140.26 0.5 null null null [O-]C(=O)O.[Mg] ZLNQQNXFFQJAID-UHFFFAOYSA-L 31793 InChI=1S/CH2O3.Mg/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2 C12893 cpd09332 MNXM153183 Carpipramine maleate Carpipramine maleate C32H40N4O5 560 ModelSEED -2 1 0 null 0 54.92 5.33847 null null null NC(=O)C1(CC[NH+](CC1)CCCN1c2ccccc2CCc2c1cccc2)N1CCCCC1.[O-]C(=O)/C=C\C(=O)[O-] LQMNVYGQJJRMRR-BTJKTKAUSA-N 31361 InChI=1S/C28H38N4O.C4H4O4/c29-27(33)28(31-18-6-1-7-19-31)15-21-30(22-16-28)17-8-20-32-25-11-4-2-9-23(25)13-14-24-10-3-5-12-26(24)32;5-3(6)1-2-4(7)8/h2-5,9-12H,1,6-8,13-22H2,(H2,29,33);1-2H,(H,5,6)(H,7,8)/b;2-1- C12896 cpd09333 MNXM44923 Bupivacaine hydrochloride Bupivacaine hydrochloride C18H28N2O 288 ModelSEED 0 1 0 null 0 37.01 1.74978 null null null null cpd09334 MNXM88735 Variotin Variotin C17H25NO3 291 ModelSEED 0 1 0 null 0 -11.51 1.92455 null null null CCCC[C@H](/C=C(/C=C/C=C/C(=O)N1CCCC1=O)\C)O ZYPGADGCNXOUJP-CXVPHVKISA-N 32289 InChI=1S/C17H25NO3/c1-3-4-9-15(19)13-14(2)8-5-6-10-16(20)18-12-7-11-17(18)21/h5-6,8,10,13,15,19H,3-4,7,9,11-12H2,1-2H3/b8-5+,10-6+,14-13+/t15-/m1/s1 C12905 cpd09335 MNXM64327 Nemonapride Nemonapride C21H26ClN3O2 387 ModelSEED 0 1 0 null 0 44.24 2.44536 null null null COc1cc(NC)c(cc1C(=O)N[C@@H]1CC[NH+]([C@@H]1C)Cc1ccccc1)Cl KRVOJOCLBAAKSJ-RDTXWAMCSA-O 64219 InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)/p+1/t14-,18-/m1/s1 C12915 cpd09336 MNXM30743 Tacalcitol Tacalcitol C27H44O3 416 ModelSEED 0 1 0 null 0 34 7.48477 null null null O[C@H]1C[C@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CC[C@H](C(C)C)O)C)C)/C1 BJYLYJCXYAMOFT-SEZLTJOTSA-N 32176 InChI=1S/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3/b20-9+,21-10-/t18-,22-,23-,24+,25+,26+,27-/m1/s1 C12919 cpd09337 MNXM81078 Rolitetracycline nitrate Rolitetracycline nitrate C54H68N8O22 1180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(C1=C([O-])[C@@H]([NH+](C)C)[C@H]2[C@](C1=O)(O)C(=O)[CH]1[C@H](C2)[C@](C)(O)c2c(C1=O)c(O)ccc2)NCN1CCCC1.O=C(C1=C([O-])[C@@H]([NH+](C)C)[C@H]2[C@](C1=O)(O)C(=O)[CH]1[C@H](C2)[C@](C)(O)c2c(C1=O)c(O)ccc2)NCN1CCCC1.[O-]N(=O)=O.[O-]N(=O)=O.O.O.O JWHSGIRTFHZPGE-DPLGGHQZSA-N 32105 InChI=1S/2C27H33N3O8.2HNO3.3H2O/c2*1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30;2*2-1(3)4;;;/h2*6-8,14-15,20,31,33-34,37-38H,4-5,9-12H2,1-3H3,(H,28,36);2*(H,2,3,4);3*1H2/t2*14-,15-,20-,26+,27-;;;;;/m00...../s1 C12933 cpd09338 MNXM154850 Clocapramine dihydrochloride Clocapramine dihydrochloride C28H37ClN4O 480 ModelSEED 0 1 0 null 0 133.81 4.29842 null null null Clc1ccc2c(c1)CCc1c(N2CCC[NH+]2CCC(CC2)(C(=O)N)N2CCCCC2)cccc1.Cl.Cl YMMOELGRZRDNCQ-UHFFFAOYSA-N 31417 InChI=1S/C28H37ClN4O.2ClH/c29-24-11-12-26-23(21-24)10-9-22-7-2-3-8-25(22)33(26)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32;;/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34);2*1H C12937 cpd09339 MNXM45009 Butoctamide semisuccinate Butoctamide semisuccinate C16H28NO5 314 ModelSEED -1 1 0 null 0 -178.43 1.14152 null null null CCCC[CH](CNC(=O)C[CH](OC(=O)CCC(=O)[O-])C)CC CQONVBIGUJWUFE-UHFFFAOYSA-M 31326 InChI=1S/C16H29NO5/c1-4-6-7-13(5-2)11-17-14(18)10-12(3)22-16(21)9-8-15(19)20/h12-13H,4-11H2,1-3H3,(H,17,18)(H,19,20)/p-1 C12946 cpd09340 MNXM157748 KAO 264 KAO 264 C21H27NO3S2 405 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH+]1[CH]2CCC([CH]1C[CH](C2)OC(=O)C(c1cccs1)(c1cccs1)O)(C)C.Cl KOYYWMFYAIFCBI-UHFFFAOYSA-N 31802 InChI=1S/C21H27NO3S2.ClH/c1-20(2)9-8-14-12-15(13-16(20)22(14)3)25-19(23)21(24,17-6-4-10-26-17)18-7-5-11-27-18;/h4-7,10-11,14-16,24H,8-9,12-13H2,1-3H3;1H C12948 cpd09341 MNXM155405 Dilazep dihydrochloride Dilazep dihydrochloride C31H44N2O10 604 ModelSEED 0 1 0 null 0 -169.66 4.15708 null null null COc1cc(cc(c1OC)OC)C(=O)OCCCN1CCC[NH+](CC1)CCCOC(=O)c1cc(OC)c(c(c1)OC)OC.Cl.Cl VILIWRRWAWKXRW-UHFFFAOYSA-N 31493 InChI=1S/C31H44N2O10.2ClH/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4;;/h18-21H,7-17H2,1-6H3;2*1H C12954 cpd09342 MNXM74979 Ralgin Ralgin C12H16N2O2 220 ModelSEED 0 1 0 null 0 -14.33 2.55521 null null null CN(C(=O)CN(c1ccccc1)C(=O)C)C KEVKBVWYVMVEBG-UHFFFAOYSA-N 31993 InChI=1S/C12H16N2O2/c1-10(15)14(9-12(16)13(2)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3 C12958 cpd09343 MNXM155417 Dimetacrine tartrate Dimetacrine tartrate C24H30N2O6 442 ModelSEED -2 1 0 null 0 -128.59 3.08355 null null null [O-]C(=O)[C@@H]([C@H](C(=O)[O-])O)O.C[NH+](CCCN1c2ccccc2C(c2c1cccc2)(C)C)C IIYKUJVECNNTEY-LREBCSMRSA-N 31497 InChI=1S/C20H26N2.C4H6O6/c1-20(2)16-10-5-7-12-18(16)22(15-9-14-21(3)4)19-13-8-6-11-17(19)20;5-1(3(7)8)2(6)4(9)10/h5-8,10-13H,9,14-15H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1 C12959 cpd09344 MNXM48273 Cyphenothrin Cyphenothrin C24H25NO3 375 ModelSEED 0 1 0 null 0 26.45 5.50468 null null null N#C[CH](c1cccc(c1)Oc1ccccc1)OC(=O)[CH]1[CH](C1(C)C)C=C(C)C FJDPATXIBIBRIM-UHFFFAOYSA-N 31450 InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3 C12962 cpd09345 MNXM87367 Tocoretinate Tocoretinate C49H76O3 712 ModelSEED 0 1 0 null 0 52.82 3.90215 null null null C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)C)CCC[C@@H](CCCC(C)C)C RIQIJXOWVAHQES-UNAKLNRMSA-N 32240 InChI=1S/C49H76O3/c1-34(2)19-14-20-35(3)21-15-22-36(4)25-17-31-49(13)32-29-43-42(10)46(40(8)41(9)47(43)52-49)51-45(50)33-38(6)24-16-23-37(5)27-28-44-39(7)26-18-30-48(44,11)12/h16,23-24,27-28,33-36H,14-15,17-22,25-26,29-32H2,1-13H3/b24-16+,28-27+,37-23+,38-33+/t35-,36-,49-/m1/s1 C12967 cpd09346 MNXM52305 Epicholestanol Epicholestanol C27H48O 388 ModelSEED 0 1 0 null 0 -3.81 7.21369 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)O)C)C QYIXCDOBOSTCEI-FBVYSKEZSA-N HMDB01569 31542 InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-/m1/s1 C12978 CPD-7193 cpd09347 MNXM46003 Cefroxadine Cefroxadine C16H18N3O5S 364 ModelSEED -1 1 0 null 0 -76.1 2.39756 null null null COC1=C(C(=O)[O-])N2[C@H](SC1)[C@@H](C2=O)NC(=O)[C@@H](C1=CCC=CC1)[NH3+] RDMOROXKXONCAL-UEKVPHQBSA-N 31379 InChI=1S/C16H19N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 C12979 cpd09348 MNXM51379 Tocopheryl nicotinate Tocopheryl nicotinate C35H53NO3 535 ModelSEED 0 1 0 null 0 -10.2 2.83782 null null null C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)c1cccnc1)C)CCC[C@@H](CCCC(C)C)C MSCCTZZBYHQMQJ-AZAGJHQNSA-N 32239 InChI=1S/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3/t25-,26-,35-/m1/s1 C12981 cpd09349 MNXM3062 N2-Acetyl-L-aminoadipate N2-Acetyl-L-aminoadipate C8H11NO5 201 ModelSEED -2 1 0 null 0 -192.11 0.756758 null null null [O-]C(=O)CCC[C@@H](C(=O)[O-])NC(=O)C FTTGAAZKBNZDCZ-LURJTMIESA-L HMDB62715 31885;61509 InChI=1S/C8H13NO5/c1-5(10)9-6(8(13)14)3-2-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-2/t6-/m0/s1 C12986 N2-ACETYL-ALPHA-AMIN cpd09350 MNXM2404 N2-Acetyl-L-aminoadipyl-delta-phosphate N2-Acetyl-L-aminoadipyl-delta-phosphate C8H11NO8P 281 ModelSEED -3 1 0 null 0 -407.01 0.769961 null null null CC(=O)N[C@H](C(=O)[O-])CCCC(=O)OP(=O)([O-])[O-] ZSQUJRWIOUMROC-LURJTMIESA-K 31887;61510 InChI=1S/C8H14NO8P/c1-5(10)9-6(8(12)13)3-2-4-7(11)17-18(14,15)16/h6H,2-4H2,1H3,(H,9,10)(H,12,13)(H2,14,15,16)/p-3/t6-/m0/s1 C12987 N2ACETYL-ALPHA-NP cpd09351 MNXM2405 N2-Acetyl-L-aminoadipate semialdehyde N2-Acetyl-L-aminoadipate semialdehyde C8H12NO4 186 ModelSEED -1 1 0 null 0 -139.41 0.750077 null null null O=CCCC[C@@H](C(=O)[O-])NC(=O)C CRVYRJLIQHSUOQ-ZETCQYMHSA-M 61511;61515 InChI=1S/C8H13NO4/c1-6(11)9-7(8(12)13)4-2-3-5-10/h5,7H,2-4H2,1H3,(H,9,11)(H,12,13)/p-1/t7-/m0/s1 C12988 N-ACETYL-AAA-SEMIALDEHYDE cpd09352 MNXM2406 N2-Acetyl-L-lysine N2-Acetyl-L-lysine C8H16N2O3 188 ModelSEED 0 1 0 null 0 -113.64 0.792526 null null null [O-]C(=O)[C@@H](NC(=O)C)CCCC[NH3+] VEYYWZRYIYDQJM-ZETCQYMHSA-N 35704;21813;31888;61512 InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 C12989 N-ACETYL-L-LYSINE cpd09353 MNXM59810 Laureth 9 Laureth 9 C14H30O2 230 ModelSEED 0 1 0 null 0 -47.29 1.22353 null null null CCCCCCCCCCCCOCCO SFNALCNOMXIBKG-UHFFFAOYSA-N 78770 InChI=1S/C14H30O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h15H,2-14H2,1H3 cpd09354 MNXM51818 Edaravone Edaravone C10H10N2O 174 ModelSEED 0 1 0 null 0 24.7 1.31158 null null null O=C1CC(=NN1c1ccccc1)C QELUYTUMUWHWMC-UHFFFAOYSA-N 31530 InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3 C13008 cpd09355 MNXM150077 1-Naphthylacetic acid 1-Naphthylacetic acid C12H9O2 185 ModelSEED -1 1 0 null 0 -40.069 2.13151 null null null [O-]C(=O)Cc1cccc2c1cccc2 PRPINYUDVPFIRX-UHFFFAOYSA-M HMDB32708 32918;25473;31044;44550 InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)/p-1 C13014 cpd09356 MNXM153188 Carumonam sodium Carumonam sodium C12H12N6O10S2 464 ModelSEED -2 1 0 null 0 -298.862 3.99424 null null null NC(=O)OC[C@@H]1[C@H](NC(=O)/C(=N\OCC(=O)[O-])/c2csc(n2)N)C(=O)N1S(=O)(=O)[O-].[Na].[Na] BGGXRVPCJUKHTQ-AHCAJXDVSA-L 31363 InChI=1S/C12H14N6O10S2.2Na/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26;;/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26);;/q;2*+1/p-2/b17-7-;;/t5-,8+;;/m1../s1 C13016 cpd09357 MNXM103608 Cefpimizole sodium Cefpimizole sodium Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C([C@@H](c1ccccc1)NC(=O)c1c[nH]c(n1)C(=O)[O-])N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C[n+]1ccc(cc1)CCS(=O)(=O)[O-].[Na] AFRHBNZCLNRBKP-USSRSQKSSA-M 31376 InChI=1S/C28H26N6O10S2.Na/c35-23(18-12-29-22(30-18)28(40)41)31-19(16-4-2-1-3-5-16)24(36)32-20-25(37)34-21(27(38)39)17(14-45-26(20)34)13-33-9-6-15(7-10-33)8-11-46(42,43)44;/h1-7,9-10,12,19-20,26H,8,11,13-14H2,(H5-,29,30,31,32,35,36,38,39,40,41,42,43,44);/q;+1/p-1/t19-,20-,26-;/m1./s1 C13024 cpd09358 MNXM155913 Tonus-forte Tonus-forte C10H15NO2 181 ModelSEED 0 1 0 null 0 -34.21 1.05326 null null null null KTNROWWHOBZQGK-UHFFFAOYSA-N 31582 InChI=1S/C10H15NO2.ClH/c1-2-11-7-10(13)8-4-3-5-9(12)6-8;/h3-6,10-13H,2,7H2,1H3;1H cpd09359 MNXM155806 Estramustine phosphate sodium Estramustine phosphate sodium C23H31Cl2NO6P 518 ModelSEED -1 1 0 null 0 -276.66 4.61773 null null null ClCCN(C(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OP(=O)([O-])[O-])C)CCCl.[Na].[Na] IIUMCNJTGSMNRO-VVSKJQCTSA-L 31562 InChI=1S/C23H32Cl2NO6P.2Na/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30;;/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30);;/q;2*+1/p-2/t18-,19-,20+,21+,23+;;/m1../s1 C13031 cpd09360 MNXM60722 Lynestrenol Lynestrenol C20H28O 284 ModelSEED 0 1 0 null 0 124.61 7.26402 null null null C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CCCC[C@H]12 YNVGQYHLRCDXFQ-XGXHKTLJSA-N 31790 InChI=1S/C20H28O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h1,6,15-18,21H,4-5,7-13H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1 C13037 cpd09361 MNXM53529 FFA FFA C14H9F3NO2 280 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F LPEPZBJOKDYZAD-UHFFFAOYSA-M 42638;31619;42631;520819 InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)/p-1 C13038 cpd09362 MNXM87785 Tricaprilin Tricaprilin C27H50O6 470 ModelSEED 0 1 0 null 0 -199.37 2.19468 null null null CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC VLPFTAMPNXLGLX-UHFFFAOYSA-N HMDB11187 76978;32258 InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3 C13044 cpd09363 MNXM66239 Ethyl 4-nitrophenyl ethylphosphonate Ethyl 4-nitrophenyl ethylphosphonate C10H14NO5P 259 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCP(=O)(Oc1ccc(cc1)N(=O)=O)OCC XXUJMEYKYHETBZ-UHFFFAOYSA-N 32353 InChI=1S/C10H14NO5P/c1-3-15-17(14,4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 C13048 cpd09364 MNXM94564 cADPR cADPR C15H19N5O13P2 539 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](O)[C@@H]2O[C@H]1n1cnc3c(c1=N)ncn3[C@@H]1O[C@H](COP(=O)(OP(=O)(OC2)[O-])[O-])[C@H]([C@H]1O)O BQOHYSXSASDCEA-KEOHHSTQSA-L 31445;73672 InChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28)/p-2/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C13050 CPD-14880 cpd09365 MNXM95396 NAADP NAADP C21H24N6O18P3 741 ModelSEED -3 1 0 null 0 -784.53 4.29268 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1[n+]1cccc(c1)C(=O)[O-])COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)([O-])[O-])n1cnc2c1ncnc2N)[O-])[O-] QOTXBMGJKFVZRD-HISDBWNOSA-J 75967;76072;31906 InChI=1S/C21H27N6O18P3/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(44-46(33,34)35)14(29)11(43-20)6-41-48(38,39)45-47(36,37)40-5-10-13(28)15(30)19(42-10)26-3-1-2-9(4-26)21(31)32/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6H2,(H6-,22,23,24,31,32,33,34,35,36,37,38,39)/p-4/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 C13051 CPD-15009 cpd09366 MNXM159158 Oxytetracycline hydrochloride Oxytetracycline hydrochloride C22H24N2O9 460 ModelSEED 0 1 0 null 0 -237.37 4.38196 null null null NC(=O)C1=C([O-])[C@@H]([NH+](C)C)[C@H]2[C@](C1=O)(O)[CH](O)C1=C([C@@H]2O)[C@](C)(O)c2c(C1=O)c(O)ccc2.Cl UBDNTYUBJLXUNN-IFLJXUKPSA-N 31953 InChI=1S/C22H24N2O9.ClH/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31);1H/t12-,13-,14+,17+,21-,22+;/m1./s1 C13055 cpd09367 MNXM153090 Calcium L-aspartate Calcium L-aspartate C4H5NO4 131 ModelSEED -2 1 0 null 0 -157.46 0.435847 null null null [O-]C(=O)C[C@@H](C(=O)[O-])[NH3+].[Ca] OPSXJNAGCGVGOG-DKWTVANSSA-L 31337 InChI=1S/C4H7NO4.Ca/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H,6,7)(H,8,9);/q;+2/p-2/t2-;/m0./s1 C13058 cpd09368 MNXM63584 Acetylsulfamethoxazole Acetylsulfamethoxazole C12H12N3O4S 294 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=O)Nc1ccc(cc1)S(=O)(=O)[N-]c1noc(c1)C INUNFDQUBPTJEW-UHFFFAOYSA-M HMDB13854 31169 InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H2,13,14,15,16)/p-1 C13061 cpd09369 MNXM82373 Sodium picosulfate Sodium picosulfate C18H13NO8S2 435 ModelSEED -2 1 0 null 0 -191.92 2.60326 null null null [O-]S(=O)(=O)Oc1ccc(cc1)[CH](c1ccccn1)c1ccc(cc1)OS(=O)(=O)[O-].[Na].[Na+] GOZDTZWAMGHLDY-UHFFFAOYSA-L 32147 InChI=1S/C18H15NO8S2.2Na/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25;;/h1-12,18H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2 C13072 cpd09370 MNXM52621 Estradiol dipropionate Estradiol dipropionate C24H32O4 384 ModelSEED 0 1 0 null 0 -95.2 4.41461 null null null CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)CC)C JQIYNMYZKRGDFK-RUFWAXPRSA-N 31560 InChI=1S/C24H32O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h7,9,14,18-21H,4-6,8,10-13H2,1-3H3/t18-,19-,20+,21+,24+/m1/s1 C13077 cpd09371 MNXM161152 Sodium glucuronate Sodium glucuronate Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[C@@H]([C@H]([C@@H]([C@@H](C(=O)[O-])O)O)O)O.[Na+] WNFHGZLVUQBPMA-JSCKKFHOSA-M 32144 InChI=1S/C6H10O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h1-5,8-11H,(H,12,13);/q;+1/p-1/t2-,3+,4-,5-;/m0./s1 C13085 cpd09372 MNXM78174 Proxigermanium Proxigermanium C6H8Ge2O7 338 ModelSEED 4 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[GeH](=O)O[GeH](=O)CCC(=O)[O-] XEABSBMNTNXEJM-UHFFFAOYSA-L 32060 InChI=1S/C6H10Ge2O7/c9-5(10)1-3-7(13)15-8(14)4-2-6(11)12/h1-4H2,(H,9,10)(H,11,12)/p-2 C13086 cpd09373 MNXM45965 Cefetamet pivoxil hydrochloride Cefetamet pivoxil hydrochloride C20H25N5O7S2 511 ModelSEED 0 1 0 null 0 -139.69 4.41362 null null null CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)C.Cl XAAOHMIKXULDKJ-IZXJIOGHSA-N 31369 InChI=1S/C20H25N5O7S2.ClH/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4;/h7,12,16H,6,8H2,1-5H3,(H2,21,22)(H,23,26);1H/b24-11-;/t12-,16-;/m1./s1 C13089 cpd09374 MNXM56457 Exestrol Exestrol C18H22O2 270 ModelSEED 0 1 0 null 0 -9.66 1.75883 null null null CC[CH]([CH](c1ccc(cc1)O)CC)c1ccc(cc1)O PBBGSZCBWVPOOL-UHFFFAOYSA-N 31669 InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3 C13101 cpd09375 MNXM44429 Bismuth subnitrate Bismuth subnitrate H2BiN3O9 397 ModelSEED 2 1 0 null 0 10000000 10000000 null null null ON(O[Bi](ON(=O)=O)ON(=O)=O)O HWSISDHAHRVNMT-UHFFFAOYSA-N 31293 InChI=1S/Bi.H2NO3.2NO3/c;3*2-1(3)4/h;1-2H;;/q+3;3*-1 C13102 cpd09376 MNXM59972 Leucomycin V Leucomycin V C35H60NO13 702 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=CC[C@H]1C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)[NH+](C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)O)O)OC)O)C XYJOGTQLTFNMQG-KJHBSLKPSA-O 31753 InChI=1S/C35H59NO13/c1-19-16-23(14-15-37)31(32(44-8)25(39)17-26(40)45-20(2)12-10-9-11-13-24(19)38)49-34-29(41)28(36(6)7)30(21(3)47-34)48-27-18-35(5,43)33(42)22(4)46-27/h9-11,13,15,19-25,27-34,38-39,41-43H,12,14,16-18H2,1-8H3/p+1/b10-9+,13-11+/t19-,20-,21-,22+,23+,24+,25-,27+,28-,29-,30-,31+,32+,33+,34+,35-/m1/s1 C13103 cpd09377 MNXM128974 Aluminoparaaminosalicylate calcium Aluminoparaaminosalicylate calcium C14H10N2O6 302 ModelSEED -4 1 0 null 0 -124.14 2.96223 null null null Nc1ccc(c(c1)O)C(=O)[O-].Nc1ccc(c(c1)O)C(=O)[O-].O.O.[AlH3].[Ca] PXYWZCMRSWPOAX-UHFFFAOYSA-I 31193 InChI=1S/2C7H7NO3.Al.Ca.2H2O/c2*8-4-1-2-5(7(10)11)6(9)3-4;;;;/h2*1-3,9H,8H2,(H,10,11);;;2*1H2/q;;+3;+2;;/p-5 C13104 cpd09378 MNXM94474 Atropine methobromide Atropine methobromide Br 80 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H](c1ccccc1)C(=O)O[CH]1C[C@@H]2CC[C@H](C1)[N+]2(C)C.Br XMLNCADGRIEXPK-SXMODBHXSA-N InChI=1S/C18H26NO3.BrH/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13;/h3-7,14-17,20H,8-12H2,1-2H3;1H/q+1;/t14-,15+,16?,17-;/m1./s1 cpd09379 MNXM103279 Brocillin Brocillin C18H21N2O5S 377 ModelSEED -1 1 0 null 0 -108.68 2.02514 null null null CC[CH](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C)Oc1ccccc1.[K] ULBKMFLWMIGVOJ-CFXUUZMDSA-N InChI=1S/C18H22N2O5S.K/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20;/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24);/q;+1/t11?,12-,13+,16-;/m1./s1 cpd09380 MNXM152264 Cyclocytidine Cyclocytidine C9H11N3O4 225 ModelSEED 0 1 0 null 0 -84.4 4.00227 null null null OC[C@H]1O[C@@H]2[C@H]([C@@H]1O)Oc1n2ccc(=N)n1.[Cl-] KZOWNALBTMILAP-JBMRGDGGSA-N 74843 InChI=1S/C9H11N3O4.ClH/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8;/h1-2,4,6-8,10,13-14H,3H2;1H/t4-,6-,7+,8-;/m1./s1 C13112 cpd09381 MNXM63509 Aceglutamide aluminum Aceglutamide aluminum C35H59Al3N10O24 1084 ModelSEED 4 1 0 null 0 10000000 10000000 null null null null IVVHAAOJLULJLK-YDXSIYMFSA-E 31161 InChI=1S/5C7H12N2O4.3Al.4H2O/c5*1-4(10)9-5(7(12)13)2-3-6(8)11;;;;;;;/h5*5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13);;;;4*1H2/q;;;;;3*+3;;;;/p-9/t5*5-;;;;;;;/m00000......./s1 cpd09382 MNXM44804 Bropirimine Bropirimine C10H8BrN3O 266 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1nc(c2ccccc2)c(c(=O)[nH]1)Br CIUUIPMOFZIWIZ-UHFFFAOYSA-N 31307 InChI=1S/C10H8BrN3O/c11-7-8(6-4-2-1-3-5-6)13-10(12)14-9(7)15/h1-5H,(H3,12,13,14,15) C13127 cpd09383 MNXM161363 Sultamicillin tosylate Sultamicillin tosylate C32H38N4O12S3 766 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C([C@@H](c1ccccc1)[NH3+])N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C)(C)C.Cc1ccc(cc1)S(=O)(=O)[O-] FFCSPKNZHGIDQM-CGAOXQFVSA-N 32170 InChI=1S/C25H30N4O9S2.C7H8O3S/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18;1-6-2-4-7(5-3-6)11(8,9)10/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31);2-5H,1H3,(H,8,9,10)/t14-,15-,16-,17+,18+,21-;/m1./s1 C13129 cpd09384 MNXM43778 Nicoboxil Nicoboxil C12H17NO3 223 ModelSEED 0 1 0 null 0 -47.84 1.59796 null null null CCCCOCCOC(=O)c1cccnc1 IZJRISIINLJVBU-UHFFFAOYSA-N 32322 InChI=1S/C12H17NO3/c1-2-3-7-15-8-9-16-12(14)11-5-4-6-13-10-11/h4-6,10H,2-3,7-9H2,1H3 C13138 cpd09385 MNXM45235 Lime Lime CaO 56 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O.[Ca+2] ODINCKMPIJJUCX-UHFFFAOYSA-N 31344 InChI=1S/Ca.O C13140 cpd09386 MNXM45989 Cefovecin sodium Cefovecin sodium Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])[C@@H]1CCCO1.[Na+] QRIBXVGHDLFNNE-VQWMGBAQSA-M 31375 InChI=1S/C17H19N5O6S2.Na/c1-27-21-10(8-6-30-17(18)19-8)13(23)20-11-14(24)22-12(16(25)26)7(5-29-15(11)22)9-3-2-4-28-9;/h6,9,11,15H,2-5H2,1H3,(H2,18,19)(H,20,23)(H,25,26);/q;+1/p-1/b21-10-;/t9-,11+,15+;/m0./s1 C13142 cpd09387 MNXM497071 Ceftiofur sodium Ceftiofur sodium Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])CSC(=O)c1ccco1.[Na] RFLHUYUQCKHUKS-JUODUXDSSA-M 31383 InChI=1S/C19H17N5O7S3.Na/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);/q;+1/p-1/b23-11-;/t12-,16-;/m1./s1 C13143 cpd09388 MNXM159161 Ozagrel hydrochloride Ozagrel hydrochloride C13H11N2O2 227 ModelSEED -1 1 0 null 0 21.07 1.67254 null null null [O-]C(=O)/C=C/c1ccc(cc1)Cn1ccnc1.Cl CWKFWBJJNNPGAM-IPZCTEOASA-N 31954 InChI=1S/C13H12N2O2.ClH/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15;/h1-8,10H,9H2,(H,16,17);1H/b6-5+; C13144 cpd09389 MNXM27639 Dehydrocholic acid Dehydrocholic acid C24H33O5 401 ModelSEED -1 1 0 null 0 -146.31 7.1 null null null [O-]C(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2C(=O)C[C@H]2[C@]1(C)CCC(=O)C2)C OHXPGWPVLFPUSM-KLRNGDHRSA-M 31459 InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1 C13154 CPD-13676 cpd09390 MNXM155370 Dihydro-alpha-ergocryptine mesylate Dihydro-alpha-ergocryptine mesylate C33H46N5O8S 672 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)C.CC(C[C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@@](O2)(NC(=O)[C@H]1C[NH+](C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3)C(C)C)O)C TZGKQIBPZOZAKF-PJLVGBPESA-N 31487 InChI=1S/C32H43N5O5.CH4O3S/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-5(2,3)4/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38);1H3,(H,2,3,4)/t20-,22-,24-,25+,26+,31-,32+;/m1./s1 C13167 cpd09391 MNXM81138 Roxithromycin Roxithromycin C41H77N2O15 837 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COCCOCO/N=C/1\[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H]1C)O)(C)O)CC)C RXZBMPWDPOLZGW-XMRMVWPWSA-O HMDB14916 48844;48935;45437;48846 InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/p+1/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 C13173 CPD-13810 cpd09392 MNXM53464 Fleroxacin Fleroxacin C17H17F3N3O3 368 ModelSEED -1 1 0 null 0 10000000 10000000 null null null FCCn1cc(C(=O)[O-])c(=O)c2c1c(F)c(N1CCN(CC1)C)c(c2)F XBJBPGROQZJDOJ-UHFFFAOYSA-M 31810 InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)/p-1 C13179 cpd09393 MNXM152568 Benexate hydrochloride Benexate hydrochloride C23H28N3O4 410 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=C([CH]1CC[C@H](CC1)CNC(=[NH2+])N)Oc1ccccc1C(=O)OCc1ccccc1.Cl ZNYYFCHDQJQKOK-JFFAAOMISA-N 31258 InChI=1S/C23H27N3O4.ClH/c24-23(25)26-14-16-10-12-18(13-11-16)21(27)30-20-9-5-4-8-19(20)22(28)29-15-17-6-2-1-3-7-17;/h1-9,16,18H,10-15H2,(H4,24,25,26);1H/t16-,18?; C13182 cpd09394 MNXM152654 Betadex Betadex C42H70O35 1134 ModelSEED 0 1 0 null 0 -1109.36 10.6092 null null null OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO WHGYBXFWUBPSRW-FOUAGVGXSA-N HMDB29926 495055;40949;655598 InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1 C13183 CPD-3781 cpd09395 MNXM153072 Calcium bromide Calcium bromide Br2Ca 200 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [Ca+2].Br.Br WGEFECGEFUFIQW-UHFFFAOYSA-L 31338 InChI=1S/2BrH.Ca/h2*1H;/q;;+2/p-2 C13189 cpd09396 MNXM160440 Potassium sulfate Potassium sulfate O4S 96 ModelSEED -2 1 0 null 0 -177.97 0.5 null null null [O-]S(=O)(=O)[O-].[K].[K] OTYBMLCTZGSZBG-UHFFFAOYSA-L 32036 InChI=1S/2K.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2 C13192 CPD0-2391 cpd09397 MNXM153107 Gypsum Gypsum O4S 96 ModelSEED -2 1 0 null 0 -177.97 0.5 null null null [O-]S(=O)(=O)[O-].[Ca] OSGAYBCDTDRGGQ-UHFFFAOYSA-L 31346;48838 InChI=1S/Ca.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2 C13194 cpd09398 MNXM160414 Potassium dibasic phosphate Potassium dibasic phosphate HO4P 96 ModelSEED -2 1 0 null 0 -261.974 0.5 null null null [O-]P(=O)(O)[O-].[K].[K] ZPWVASYFFYYZEW-UHFFFAOYSA-L 131527;32031 InChI=1S/2K.H3O4P/c;;1-5(2,3)4/h;;(H3,1,2,3,4)/q2*+1;/p-2 C13197 cpd09399 MNXM160407 Potassium bromide Potassium bromide H2K 41 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [K].[Br-] IOLCXVTUBQKXJR-UHFFFAOYSA-M 32030 InChI=1S/BrH.K/h1H;/q;+1/p-1 C13198 cpd09400 MNXM161213 Sodium sulfate Sodium sulfate O4S 96 ModelSEED -2 1 0 null 0 -177.97 0.5 null null null [O-]S(=O)(=O)[O-].[Na].[Na] PMZURENOXWZQFD-UHFFFAOYSA-L 32149 InChI=1S/2Na.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2 C13199 NA2SO4 cpd09401 MNXM120359 Cefmenoxime hydrochloride Cefmenoxime hydrochloride C32H32N18O10S6 1020 ModelSEED -2 1 0 null 0 64.46 20.0534 null null null null MPTNDTIREFCQLK-UNVJPQNDSA-N 31370 InChI=1S/2C16H17N9O5S3.ClH/c2*1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7;/h2*5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29);1H/b2*21-8-;/t2*9-,13-;/m11./s1 cpd09402 MNXM160499 Lontermin Lontermin C16H22N2O3 290 ModelSEED 0 1 0 null 0 -56.96 1.91476 null null null CC[CH]([CH](c1ccc(c2c1ccc(=O)[nH]2)O)O)[NH2+]C(C)C.[Cl-] AEQDBKHAAWUCMT-UHFFFAOYSA-N 32056 InChI=1S/C16H22N2O3.ClH/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15;/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20);1H C13235 cpd09403 MNXM50593 Ether Ether C4H10O 74 ModelSEED 0 1 0 null 0 -27.26 0.494796 null null null CCOCC RTZKZFJDLAIYFH-UHFFFAOYSA-N HMDB62326 35702;23991;31565 InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3 C13240 DIETHYLETHER cpd09404 MNXM50405 Diazoline Diazoline C48H46N4O6S2 838 ModelSEED -2 1 0 null 0 222.785 8.46177 null null null [O-]S(=O)(=O)c1cccc2c1cccc2S(=O)(=O)[O-].C[NH+]1CCc2c(C1)c1ccccc1n2Cc1ccccc1.C[NH+]1CCc2c(C1)c1ccccc1n2Cc1ccccc1 53123 cpd09405 MNXM42849 Aspoxicillin Aspoxicillin C21H26N5O7S 492 ModelSEED -1 1 0 null 0 -182.24 2.75548 null null null CNC(=O)C[C@H](C(=O)N[C@H](c1ccc(cc1)O)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C)[NH3+] BHELIUBJHYAEDK-OAIUPTLZSA-N 31240 InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)/t11-,13-,14-,15+,19-/m1/s1 C13269 cpd09406 MNXM64568 Nicorandil Nicorandil C8H9N3O4 211 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)OCCNC(=O)c1cccnc1 LBHIOVVIQHSOQN-UHFFFAOYSA-N 31905 InChI=1S/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12) C13280 cpd09407 MNXM153238 Cefotiam hydrochloride Cefotiam hydrochloride C18H22N9O4S3 524 ModelSEED -1 1 0 null 0 13.74 4.00713 null null null null BWRRTAXZCKVRON-DGPOFWGLSA-N 31374 InChI=1S/C18H23N9O4S3.2ClH/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10;;/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31);2*1H/t12-,15-;;/m1../s1 cpd09408 MNXM54915 Teprenone Teprenone C23H38O 330 ModelSEED 0 1 0 null 0 76.66 2.09148 null null null C/C(=C\CC/C(=C/CCC(=O)C)/C)/CC/C=C(/CCC=C(C)C)\C HUCXKZBETONXFO-NJFMWZAGSA-N 31649 InChI=1S/C23H38O/c1-19(2)11-7-12-20(3)13-8-14-21(4)15-9-16-22(5)17-10-18-23(6)24/h11,13,15,17H,7-10,12,14,16,18H2,1-6H3/b20-13+,21-15+,22-17+ C13297 cpd09409 MNXM54008 Pentamycin Pentamycin C35H58O12 670 ModelSEED 0 1 0 null 0 -314.09 3.68454 null null null CCCCC[C@H]([C@@H]1[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)[C@@H](O)[C@H](O)/C(=C/C=C/C=C/C=C/C=C/[C@@H]([C@H](OC1=O)C)O)/C)O AGJUUQSLGVCRQA-SWOUQTJZSA-N 31639 InChI=1S/C35H58O12/c1-4-5-11-16-29(41)32-30(42)20-26(38)18-24(36)17-25(37)19-27(39)21-31(43)34(45)33(44)22(2)14-12-9-7-6-8-10-13-15-28(40)23(3)47-35(32)46/h6-10,12-15,23-34,36-45H,4-5,11,16-21H2,1-3H3/b7-6+,10-8+,12-9+,15-13+,22-14+/t23-,24+,25-,26+,27-,28+,29-,30+,31-,32-,33-,34-/m1/s1 C13299 cpd09410 MNXM35431 Demethylphylloquinone Demethylphylloquinone C30H44O2 436 ModelSEED 0 1 0 null 0 28.71 2.18366 null null null C[CH](CCC[CH](CCCC(C)C)C)CCC/C(=C/CC1=CC(=O)c2c(C1=O)cccc2)/C UDYIPZFWVJJQJF-KQPZCCJBSA-N HMDB04649 31087 InChI=1S/C30H44O2/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29(31)27-17-6-7-18-28(27)30(26)32/h6-7,17-19,21-24H,8-16,20H2,1-5H3/b25-19+/t23-,24-/m1/s1 C13309 dmtphllqne CPD-6947 cpd09411 MNXM95861 SUN 5555 SUN 5555 Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H]([C@H]1C(=O)N2[C@@H]1SC(=C2C(=O)[O-])[C@H]1CCCO1)O.[Na] ICSAXRANXQSPQP-VUKDEKJYSA-N InChI=1S/C12H15NO5S.Na/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6;/h5-7,11,14H,2-4H2,1H3,(H,16,17);/q;+1/t5-,6-,7+,11-;/m1./s1 cpd09412 MNXM53125 NS 105 NS 105 C10H16N2O2 196 ModelSEED 0 1 0 null 0 -31.72 2.0741 null null null O=C1CC[C@@H](N1)C(=O)N1CCCCC1 GOWRRBABHQUJMX-MRVPVSSYSA-N 31592 InChI=1S/C10H16N2O2/c13-9-5-4-8(11-9)10(14)12-6-2-1-3-7-12/h8H,1-7H2,(H,11,13)/t8-/m1/s1 C13311 cpd09413 MNXM58586 Kad 1229 Kad 1229 C38H48N2O6 628 ModelSEED -2 1 0 null 0 -47.46 3.45169 null null null O=C(N1C[C@@H]2[C@H](C1)CCCC2)C[C@@H](C(=O)[O-])Cc1ccccc1.O=C(N1C[C@@H]2[C@H](C1)CCCC2)C[C@@H](C(=O)[O-])Cc1ccccc1.[Ca] PMRVFZXOCRHXFE-FMEJWYFOSA-L 31740 InChI=1S/2C19H25NO3.Ca/c2*21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14;/h2*1-3,6-7,15-17H,4-5,8-13H2,(H,22,23);/q;;+2/p-2/t2*15-,16+,17-;/m00./s1 C13326 cpd09414 MNXM66211 Paroxypropione Paroxypropione C9H10O2 150 ModelSEED 0 1 0 null 0 -39.86 0.916497 null null null CCC(=O)c1ccc(cc1)O RARSHUDCJQSEFJ-UHFFFAOYSA-N 32352 InChI=1S/C9H10O2/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 C13342 CPD-16871 cpd09415 MNXM152442 Astromicin sulfate Astromicin sulfate C17H37N5O14S2 599 ModelSEED -2 1 0 null 0 -448.535 3.10648 null null null null TYNZVWXDLOJTIM-QQFWICJTSA-N 31242 InChI=1S/C17H35N5O6.2H2O4S/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18;2*1-5(2,3)4/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3;2*(H2,1,2,3,4)/t7-,8+,9-,11-,12-,13-,14+,15+,16+,17+;;/m0../s1 cpd09416 MNXM42148 Aniracetam Aniracetam C12H13NO3 219 ModelSEED 0 1 0 null 0 -35.94 1.45567 null null null COc1ccc(cc1)C(=O)N1CCCC1=O ZXNRTKGTQJPIJK-UHFFFAOYSA-N 47943;31223;40102 InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3 C13355 cpd09417 MNXM56783 Hydrocortisone probutate Hydrocortisone probutate C28H40O7 488 ModelSEED 0 1 0 null 0 -200.82 6.89161 null null null CCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C(=O)COC(=O)CC FOGXJPFPZOHSQS-AYVLZSQQSA-N 31675 InChI=1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1 C13358 cpd09418 MNXM162166 Xenon Xenon Xe 131 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [Xe] FHNFHKCVQCLJFQ-UHFFFAOYSA-N 49956;49957;32305;52453 InChI=1S/Xe C13373 cpd09419 MNXM120373 Cefpiramide sodium Cefpiramide sodium Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(cc1)[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])CSc1nnnn1C)NC(=O)c1c[nH]c(cc1=O)C.[Na] RIWWMGQFMUUYIY-ALLHVENQSA-M 31377 InChI=1S/C25H24N8O7S2.Na/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2;/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40);/q;+1/p-1/t17-,18-,23-;/m1./s1 C13376 cpd09420 MNXM531757 Mercuric chloride Mercuric chloride Cl2Hg 271 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Cl.Cl.[Hg+2] LWJROJCJINYWOX-UHFFFAOYSA-L 31823 InChI=1S/2ClH.Hg/h2*1H;/q;;+2/p-2 C13377 CPD-14535 cpd09421 MNXM91377 2-(1,2-Dihydroxyethyl)-TPP 2-(1,2-Dihydroxyethyl)-TPP C14H21N4O9P2S 483 ModelSEED -1 1 0 null 0 -441.38 2.81592 null null null OC[CH](c1sc(c([n+]1Cc1cnc(nc1N)C)C)CCOP(=O)(OP(=O)(O)[O-])[O-])O IVZLQSNMVFZOLQ-UHFFFAOYSA-M InChI=1S/C14H22N4O9P2S/c1-8-12(3-4-26-29(24,25)27-28(21,22)23)30-14(11(20)7-19)18(8)6-10-5-16-9(2)17-13(10)15/h5,11,19-20H,3-4,6-7H2,1-2H3,(H4-,15,16,17,21,22,23,24,25)/p-1 cpd09422 MNXM41655 Aluminum hydroxide Aluminum hydroxide H3AlO3 78 ModelSEED 2 1 0 null 0 10000000 10000000 null null null O.O.O.[AlH3+3] WNROFYMDJYEPJX-UHFFFAOYSA-K 33130;30193;31195 InChI=1S/Al.3H2O/h;3*1H2/q+3;;;/p-3 C13391 cpd09423 MNXM43216 Azulene Azulene C10H8 128 ModelSEED 0 1 0 null 0 75.84 3.96715 null null null c1ccc2c(cc1)ccc2 CUFNKYGDVFVPHO-UHFFFAOYSA-N 31249 InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H C13392 cpd09424 MNXM152949 Bufferin Bufferin C12H11NO9 313 ModelSEED -4 1 0 null 0 -290.8 2.11804 null null null CC(=O)Oc1ccccc1C(=O)[O-].[O-]C(=O)O.[NH3+]CC(=O)[O-].O.O.[Mg].[AlH3] BRJPWEPTDCKYHE-UHFFFAOYSA-I 31318 InChI=1S/C9H8O4.C2H5NO2.CH2O3.Al.Mg.2H2O/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;3-1-2(4)5;2-1(3)4;;;;/h2-5H,1H3,(H,11,12);1,3H2,(H,4,5);(H2,2,3,4);;;2*1H2/q;;;+3;+2;;/p-5 C13400 cpd09425 MNXM161113 Sodium caffeine benzoate Sodium caffeine benzoate Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1ccccc1.Cn1cnc2c1c(=O)n(C)c(=O)n2C.[Na] HTHKREDUAUMZTC-UHFFFAOYSA-M 32140 InChI=1S/C8H10N4O2.C7H6O2.Na.H2O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;8-7(9)6-4-2-1-3-5-6;;/h4H,1-3H3;1-5H,(H,8,9);;1H2/q;;+1;/p-1 C13403 cpd09426 MNXM82328 Sodium 3-ethyl-7-isopropyl-1-azulenesulfonate Sodium 3-ethyl-7-isopropyl-1-azulenesulfonate Na 23 ModelSEED -3 1 0 null 0 10000000 10000000 null null null CCc1cc(c2c1cccc(c2)C(C)C)S(=O)(=O)[O-].[Na] KXGWXVVNYQOMQZ-UHFFFAOYSA-M 32137 InChI=1S/C15H18O3S.Na/c1-4-11-9-15(19(16,17)18)14-8-12(10(2)3)6-5-7-13(11)14;/h5-10H,4H2,1-3H3,(H,16,17,18);/q;+1/p-1 C13414 cpd09427 MNXM52436 Sodium equilin sulfate Sodium equilin sulfate Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CCc2c1ccc(c2)OS(=O)(=O)[O-].[Na+] QTTMOCOWZLSYSV-QWAPEVOJSA-M 32143 InChI=1S/C18H20O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3-5,10,14,16H,2,6-9H2,1H3,(H,20,21,22);/q;+1/p-1/t14-,16+,18+;/m1./s1 C13416 cpd09428 MNXM56784 Hydrocortisone caproate Hydrocortisone caproate C27H40O6 460 ModelSEED 0 1 0 null 0 -161.75 6.85521 null null null CCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C XZSVYVIYKBHVMV-FOMYWIRZSA-N 31676 InChI=1S/C27H40O6/c1-4-5-6-7-23(31)33-16-22(30)27(32)13-11-20-19-9-8-17-14-18(28)10-12-25(17,2)24(19)21(29)15-26(20,27)3/h14,19-21,24,29,32H,4-13,15-16H2,1-3H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1 C13422 cpd09429 MNXM3167 3ophb_5 3-Hexaprenyl-4-hydroxybenzoate C37H53O3 545 ModelSEED -1 1 0 null 0 72.76 3.21881 null null null C/C(=C\CC/C(=C/CC/C(=C/Cc1cc(ccc1O)C(=O)[O-])/C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C LKMQQQABIGIHGL-LAAQXVIISA-M HMDB06816 2162330 31116;84492 InChI=1S/C37H54O3/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37(39)40)25-26-36(34)38/h13,15,17,19,21,23,25-27,38H,8-12,14,16,18,20,22,24H2,1-7H3,(H,39,40)/p-1/b29-15+,30-17+,31-19+,32-21+,33-23+ C13425 3ophb_5 3-HEXAPRENYL-4-HYDROXYBENZOATE cpd09430 MNXM57016 I-123 BMIPP I-123 BMIPP C22H34IO2 457 ModelSEED -1 1 0 null 0 -10.39 1.91115 null null null [O-]C(=O)C[CH](CCCCCCCCCCCCc1ccc(cc1)[123I])C NPCIWINHUDIWAV-NSYCNWAXSA-M 31683 InChI=1S/C22H35IO2/c1-19(18-22(24)25)12-10-8-6-4-2-3-5-7-9-11-13-20-14-16-21(23)17-15-20/h14-17,19H,2-13,18H2,1H3,(H,24,25)/p-1/i23-4 C13426 cpd09431 MNXM89389 Zinc pyrithione Zinc pyrithione C10H8N2O2S2 252 ModelSEED -2 1 0 null 0 10000000 10000000 null null null S=c1ccccn1O.S=c1ccccn1O.[Zn] OTPSWLRZXRHDNX-UHFFFAOYSA-L 32076 InChI=1S/2C5H5NOS.Zn/c2*7-6-4-2-1-3-5(6)8;/h2*1-4,8H;/q;;+2/p-2 C13427 cpd09432 MNXM95983 Urovision Urovision Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)Nc1c(I)c(NC(=O)C)c(c(c1I)C(=O)[O-])I.CC(=O)Nc1c(I)c(NC(=O)C)c(c(c1I)C(=O)[O-])I.C[NH2+]C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.[Na] InChI=1S/C22H18I6N4O8.C7H17NO5.Na/c2*1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;1-8-2-4(10)6(12)7(13)5(11)3-9;/h2*1-2H3,(H,15,17)(H,16,18)(H,19,20);4-13H,2-3H2,1H3;/q;;;+1/t;;4-,5+,6+,7+;/m..0./s1 cpd09433 MNXM2498 9'-cis-Neoxanthin 9'-cis-Neoxanthin C40H56O4 600 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O)/C)/C)/C=C/C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C PGYAYSRVSAJXTE-FTLOKQSXSA-N 35306;20813;31146 InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22?,33-,34-,38+,39+,40-/m0/s1 C13431 CPD-7424 cpd09434 MNXM2798 9-cis-Violaxanthin 9-cis-Violaxanthin C40H56O4 600 ModelSEED 0 1 0 null 0 60.72 13.7187 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C SZCBXWMUOPQSOX-NLNQYMAJSA-N 35305;20827;31155 InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1 C13433 CPD-7196 cpd09435 MNXM45944 Cefaloglycin Cefaloglycin C18H18N3O6S 404 ModelSEED -1 1 0 null 0 -138.42 2.11039 null null null CC(=O)OCC1=C(C(=O)[O-])N2[C@H](SC1)[C@@H](C2=O)NC(=O)[C@@H](c1ccccc1)[NH3+] FUBBGQLTSCSAON-PBFPGSCMSA-N HMDB14827 34613;164514 InChI=1S/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1 C13440 cpd09436 MNXM107583 Paratensiol Paratensiol C26H35N3O5 469 ModelSEED 0 1 0 null 0 -17.61 4.09557 null null null COc1cc2[nH]c3c(c2cc1OC)CC[NH+]1[C@@H]3C[C@H]2[C@@H](C1)[C@H](C)OC=C2C(=O)OCC[NH+](C)C.Cl.Cl InChI=1S/C26H35N3O5.Cl2H2/c1-15-19-13-29-7-6-16-18-11-23(31-4)24(32-5)12-21(18)27-25(16)22(29)10-17(19)20(14-34-15)26(30)33-9-8-28(2)3;;/h11-12,14-15,17,19,22,27H,6-10,13H2,1-5H3;2*1H/t15-,17-,19-,22+;;/m0../s1 cpd09437 MNXM87846 Trichomycin A Trichomycin A C58H84N2O18 1096 ModelSEED 0 1 0 null 0 -403.68 5.48472 null null null O[CH]1CCC[CH](O)C[CH](O)CC2(O)C[CH](O)[CH]([CH](O2)C[CH](/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[CH]([CH](OC(=O)CC(=O)C[CH](C1)O)[CH](CC[CH](CC(=O)c1ccc(cc1)N)O)C)C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)[NH3+])O)C(=O)[O-] IDWJWYPAJJDASX-GHGKSYLMSA-N 35023 InChI=1S/C58H84N2O18/c1-35-17-14-12-10-8-6-4-5-7-9-11-13-15-20-46(76-57-54(71)52(60)53(70)37(3)75-57)32-49-51(56(72)73)48(68)34-58(74,78-49)33-45(66)28-41(62)19-16-18-40(61)27-43(64)29-44(65)31-50(69)77-55(35)36(2)21-26-42(63)30-47(67)38-22-24-39(59)25-23-38/h4-15,17,20,22-25,35-37,40-43,45-46,48-49,51-55,57,61-64,66,68,70-71,74H,16,18-19,21,26-34,59-60H2,1-3H3,(H,72,73)/b5-4+,8-6+,9-7+,12-10+,13-11+,17-14+,20-15+/t35?,36?,37-,40?,41?,42?,43?,45?,46?,48?,49?,51?,52+,53-,54+,55?,57+,58?/m1/s1 C13450 cpd09438 MNXM87847 Trichomycin B Trichomycin B C58H84N2O18 1096 ModelSEED 0 1 0 null 0 -403.68 5.48472 null null null O[CH]1CCCC(=O)CC(=O)O[CH]([CH](CC[CH](CC(=O)c2ccc(cc2)N)O)C)[CH](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[CH](C[CH]2OC(C[CH](C[CH](C[CH](C1)O)O)O)(O)C[CH](O)[CH]2C(=O)[O-])O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)[NH3+])O LWTOHQGGAJCWFV-PLHGDVIKSA-N 35024 InChI=1S/C58H84N2O18/c1-35-17-14-12-10-8-6-4-5-7-9-11-13-15-20-46(76-57-54(71)52(60)53(70)37(3)75-57)32-49-51(56(72)73)48(68)34-58(74,78-49)33-45(66)29-44(65)28-43(64)27-40(61)18-16-19-41(62)31-50(69)77-55(35)36(2)21-26-42(63)30-47(67)38-22-24-39(59)25-23-38/h4-15,17,20,22-25,35-37,40,42-46,48-49,51-55,57,61,63-66,68,70-71,74H,16,18-19,21,26-34,59-60H2,1-3H3,(H,72,73)/b5-4+,8-6+,9-7+,12-10+,13-11+,17-14+,20-15+/t35?,36?,37-,40?,42?,43?,44?,45?,46?,48?,49?,51?,52+,53-,54+,55?,57+,58?/m1/s1 C13451 cpd09439 MNXM1101 Xanthoxin Xanthoxin C15H22O3 250 ModelSEED 0 1 0 null 0 -50.38 6.44874 null null null O=C/C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C ZTALKMXOHWQNIA-TVBSHJCBSA-N 32304 InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6-/t12-,14+,15-/m0/s1 C13453 CPD-7279 cpd09440 MNXM7882 Xanthoxic acid Xanthoxic acid C15H21O4 265 ModelSEED -1 1 0 null 0 -103.08 6.44761 null null null [O-]C(=O)/C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C XTFOFYSQUZTRGJ-SAZLWWCESA-M 32303 InChI=1S/C15H22O4/c1-10(7-12(17)18)5-6-15-13(2,3)8-11(16)9-14(15,4)19-15/h5-7,11,16H,8-9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7-/t11-,14+,15-/m0/s1 C13454 cpd09441 MNXM1998 Abscisic aldehyde Abscisic aldehyde C15H20O3 248 ModelSEED 0 1 0 null 0 -32.74 1.54593 null null null O=C/C=C(\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C RIKWDZWVHUIUAM-KICRZJJPSA-N 22144;31157 InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1 C13455 CPD-692 cpd09442 MNXM7013 Abscisic alcohol Abscisic alcohol C15H22O3 250 ModelSEED 0 1 0 null 0 -40.67 1.49852 null null null OC/C=C(\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C GRJFTUSJGMRSSJ-KICRZJJPSA-N HMDB39635 22145;31156 InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-7,9,16,18H,8,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1 C13456 CPD4FS-7 cpd09443 MNXM60454 Luliconazole Luliconazole C14H9Cl2N3S2 353 ModelSEED 0 1 0 null 0 137.34 5.8673 null null null N#C/C(=C\1/SC[C@H](S1)c1ccc(cc1Cl)Cl)/n1cncc1 YTAOBBFIOAEMLL-REQDGWNSSA-N 34825 InChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m0/s1 C13478 cpd09444 MNXM2261 Phosphodimethylethanolamine Phosphodimethylethanolamine C4H11NO4P 169 ModelSEED -1 1 0 null 0 -242.56 1.21348 null null null [O-]P(=O)(OCC[NH+](C)C)[O-] BLHVJAAEHMLMOI-UHFFFAOYSA-M HMDB60244 31997;58641 InChI=1S/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/p-1 C13482 HC01842 CPD-5441 cpd09445 MNXM47227 Clindamycin palmitate hydrochloride Clindamycin palmitate hydrochloride C34H63ClN2O6S 662 ModelSEED 0 1 0 null 0 -148.36 2.76704 null null null null GTNDZRUWKHDICY-DJHAJVGHSA-N 34647 InChI=1S/C34H63ClN2O6S.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(38)42-32-30(40)29(39)31(43-34(32)44-5)28(24(3)35)36-33(41)26-22-25(20-7-2)23-37(26)4;/h24-26,28-32,34,39-40H,6-23H2,1-5H3,(H,36,41);1H/t24-,25+,26-,28+,29+,30-,31+,32+,34+;/m0./s1 cpd09446 MNXM77174 Polidocanol Polidocanol C30H62O10 582 ModelSEED 0 1 0 null 0 -206.97 4.47152 null null null CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO ONJQDTZCDSESIW-UHFFFAOYSA-N 46859;34927;41445 InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3 C13493 cpd09447 MNXM107271 Nitro blue tetrazolium Nitro blue tetrazolium C40H30N10O6 746 ModelSEED 2 1 0 null 0 10000000 10000000 null null null COc1cc(ccc1[n+]1nc(nn1c1ccc(cc1)N(=O)=O)c1ccccc1)c1ccc(c(c1)OC)[n+]1nc(nn1c1ccc(cc1)N(=O)=O)c1ccccc1.Cl.Cl InChI=1S/C40H30N10O6.Cl2H2/c1-55-37-25-29(13-23-35(37)47-43-39(27-9-5-3-6-10-27)41-45(47)31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)48-44-40(28-11-7-4-8-12-28)42-46(48)32-17-21-34(22-18-32)50(53)54;;/h3-26H,1-2H3;2*1H/q+2;; cpd09448 MNXM153247 Cefsulodin sodium Cefsulodin sodium Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C([C@H](S(=O)(=O)[O-])c1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C[n+]1ccc(cc1)C(=O)N.[Na+] REACMANCWHKJSM-DWBVFMGKSA-M 31380 InChI=1S/C22H20N4O8S2.Na/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12;/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34);/q;+1/p-1/t15-,17-,21-;/m1./s1 C13505 cpd09449 MNXM78355 Protirelin tartrate Protirelin tartrate C20H26N6O10 510 ModelSEED -2 1 0 null 0 -301.42 2.67613 null null null null cpd09450 MNXM94934 Ferlixit Ferlixit Fe 56 ModelSEED 0 1 0 null 0 0 0.5 null null null OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O.OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O.OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O.[Fe] InChI=1S/C18H36O21.Fe/c3*7-1-2(8)3(9)4(10)5(11)6(12)13;/h3*2-5,7-11H,1H2,(H,12,13);/q;;;+3/t3*2-,3-,4+,5-;/m111./s1 cpd09451 MNXM130378 EINECS 215-186-0 EINECS 215-186-0 HORb 102 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O.[Rb+] CPRMKOQKXYSDML-UHFFFAOYSA-N InChI=1S/H2O.Rb/h1H2;/q;+1 cpd09452 MNXM62232 Myebrol Myebrol C6H12Br2O4 308 ModelSEED 0 1 0 null 0 10000000 10000000 null null null BrC[C@H]([C@H]([C@@H]([C@@H](CBr)O)O)O)O VFKZTMPDYBFSTM-KVTDHHQDSA-N 34853 InChI=1S/C6H12Br2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2/t3-,4-,5-,6-/m1/s1 C13522 cpd09453 MNXM95459 Novamin Novamin C22H30ClN3O6S3 563 ModelSEED -2 1 0 null 0 -33.345 5.30587 null null null [O-]S(=O)(=O)C.[O-]S(=O)(=O)C.C[NH+]1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(Cl)cc2 InChI=1S/C20H24ClN3S.C2H8O6S2/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;2*1-5(2,3)4/h2-3,5-8,15H,4,9-14H2,1H3;2*1H3,(H,2,3,4) cpd09454 MNXM95781 Sennoside B Sennoside B C42H36O20 860 ModelSEED -2 1 0 null 0 -563.82 6.62157 null null null OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c([C@@H]3[C@@H]3c4cc(cc(c4C(=O)c4c3cccc4O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)C(=O)[O-])cc(cc2O)C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O IPQVTOJGNYVQEO-AIFLABODSA-L HMDB02783 34975 InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/p-2/t23-,24-,25-,26+,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1 C13526 cpd09455 MNXM527217 Hydrocotarnine hydrochloride Hydrocotarnine hydrochloride C12H15NO3 221 ModelSEED 0 1 0 null 0 -29.92 3.2922 null null null COc1c2C[NH+](C)CCc2cc2c1OCO2.Cl RIRUUBOQEZYITM-UHFFFAOYSA-N 79397 InChI=1S/C12H15NO3.ClH/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13;/h5H,3-4,6-7H2,1-2H3;1H C13534 cpd09456 MNXM159578 Perphenazine maleate Perphenazine maleate C29H30ClN3O9S 631 ModelSEED -4 1 0 null 0 -179.9 3.78476 null null null [O-]C(=O)/C=C\C(=O)[O-].[O-]C(=O)/C=C\C(=O)[O-].OCC[NH+]1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(Cl)cc2 HYYMPXVEPSKZOU-SPIKMXEPSA-N 34912 InChI=1S/C21H26ClN3OS.2C4H4O4/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26;2*5-3(6)1-2-4(7)8/h1-2,4-7,16,26H,3,8-15H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1- C13540 cpd09457 MNXM8832 Lactitol dihydrate Lactitol dihydrate C11H22O11 330 ModelSEED 0 1 0 null 0 -385.54 1.95903 null null null OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O.O.O VAOUPFUEMFJHKI-MTURKXFLSA-N 34810 InChI=1S/C12H24O11.2H2O/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12;;/h4-21H,1-3H2;2*1H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-;;/m0../s1 C13542 cpd09458 MNXM158991 E 1020 E 1020 C14H10N4O 250 ModelSEED 0 1 0 null 0 83.37 5.78421 null null null N#Cc1cc(c([nH]c1=O)C)c1ccc2n(c1)ccn2.Cl PWTBMBAQRAOAFF-UHFFFAOYSA-N 34902 InChI=1S/C14H10N4O.ClH/c1-9-12(6-11(7-15)14(19)17-9)10-2-3-13-16-4-5-18(13)8-10;/h2-6,8H,1H3,(H,17,19);1H C13546 cpd09459 MNXM64917 Norcholestenol iodomethyl (131 I) Norcholestenol iodomethyl (131 I) C27H45IO 512 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [131I]C[C@@H]1C[C@@H]2[C@@H](C3=C1C[C@@H](O)CC3)CC[C@]1([C@H]2CC[C@@H]1[C@@H](CCCC(C)C)C)C QJHZPCLORSPENH-DRTKWHMQSA-N 34893 InChI=1S/C27H45IO/c1-17(2)6-5-7-18(3)25-10-11-26-24-14-19(16-28)23-15-20(29)8-9-21(23)22(24)12-13-27(25,26)4/h17-20,22,24-26,29H,5-16H2,1-4H3/t18-,19+,20+,22-,24-,25-,26+,27-/m1/s1/i28+4 C13547 cpd09460 MNXM152140 G 511 G 511 C56H93O35 1325 ModelSEED -1 1 0 null 0 -998.55 7.45757 null null null OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@@H]([C@H]3O)O)CO.CCCCC[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)[O-])O LYRPNNXUPAXZGU-OJQZDGIKSA-N 34532 InChI=1S/C36H60O30.C20H34O5/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44;1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h7-54H,1-6H2;12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b;13-12+/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-;15-,16+,17+,19+/m10/s1 C13548 cpd09461 MNXM1055 Cerebrosterol Cerebrosterol C27H46O2 402 ModelSEED 0 1 0 null 0 -22.47 6.91073 null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@@H](C(C)C)O)C)C)C1)C IOWMKBFJCNLRTC-XWXSNNQWSA-N HMDB01419 192060;193717 34310;50515 InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1 C13550 CPD-7239 cpd09462 MNXM77974 Prednisolone 21-all-cis-farnesylate Prednisolone 21-all-cis-farnesylate C36H50O6 578 ModelSEED 0 1 0 null 0 -79.74 6.99445 null null null C/C(=C/C(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)/CC/C=C(\CCC=C(C)C)/C SBQAKZYUNWNIRL-WNWSKZGLSA-N 32042 InChI=1S/C36H50O6/c1-23(2)9-7-10-24(3)11-8-12-25(4)19-32(40)42-22-31(39)36(41)18-16-29-28-14-13-26-20-27(37)15-17-34(26,5)33(28)30(38)21-35(29,36)6/h9,11,15,17,19-20,28-30,33,38,41H,7-8,10,12-14,16,18,21-22H2,1-6H3/b24-11-,25-19-/t28-,29-,30-,33+,34-,35-,36-/m0/s1 C13554 cpd09463 MNXM94568 Calcium biphosphate Calcium biphosphate H4O8P2 194 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(O)[O-].[O-]P(=O)(O)[O-].[Ca] InChI=1S/Ca.H6O8P2/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;; cpd09464 MNXM94846 Disodium phosphate Disodium phosphate HO4P 96 ModelSEED -2 1 0 null 0 -261.974 0.5 null null null [O-]P(=O)(O)[O-].[Na].[Na] InChI=1S/Na2.H3O4P/c;;1-5(2,3)4/h;;(H3,1,2,3,4)/q2*+1; CPD0-2412 cpd09465 MNXM46665 Toyomycin Toyomycin C57H82O26 1182 ModelSEED 0 1 0 null 0 -737.569 7.86316 null null null CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@H]([C@H](O5)C)OC)[C@H]([C@H](O4)C)OC(=O)C)c(c(c3c(c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@@H]3O[C@@H](C)[C@@H]([C@@](C3)(C)O)OC(=O)C)[C@@H]([C@H](O2)C)O)[C@@H]([C@H](O1)C)O)O)O)C)C(=O)[C@H]([C@H](O)C)O ZYVSOIYQKUDENJ-WKSBCEQHSA-N 34638 InChI=1S/C57H82O26/c1-21-34(79-40-19-37(53(26(6)75-40)77-28(8)59)82-38-16-33(61)52(70-11)25(5)74-38)15-31-13-30-14-32(54(71-12)51(68)46(63)22(2)58)55(50(67)44(30)49(66)43(31)45(21)62)83-41-18-35(47(64)24(4)73-41)80-39-17-36(48(65)23(3)72-39)81-42-20-57(10,69)56(27(7)76-42)78-29(9)60/h13,15,22-27,32-33,35-42,46-48,52-56,58,61-66,69H,14,16-20H2,1-12H3/t22-,23-,24-,25-,26-,27+,32+,33-,35-,36-,37-,38-,39+,40+,41+,42+,46+,47-,48-,52+,53+,54+,55+,56+,57+/m1/s1 C13569 CPD-14362 cpd09466 MNXM83493 Teicoplanin A2-1 Teicoplanin A2-1 C88H94Cl2N9O33 1874 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCC/C=C/CCC(=O)N[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)Oc1c2cc3cc1Oc1ccc(cc1Cl)C[C@@H]1C(=O)N[C@H](C(=O)N[C@H]3C(=O)N[C@H]3C(=O)N[C@@H]([C@@H](c4ccc(O2)c(Cl)c4)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)C(=O)N[C@H](c2c(c4cc3ccc4O)c(cc(c2)O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)C(=O)[O-])c2cc(O)cc(c2)Oc2cc([C@H](C(=O)N1)[NH3+])ccc2O SGSMSXWFVXNLOG-UCNABHHISA-O 34995 InChI=1S/C88H95Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)131-78-75(114)72(111)57(31-100)127-85(78)99-67-55-26-40-27-56(67)126-52-18-14-38(24-47(52)90)77(132-87-68(92-34(2)103)73(112)70(109)58(32-101)129-87)69-84(121)97-66(86(122)123)45-29-42(105)30-54(128-88-76(115)74(113)71(110)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)98-69)95-83(120)65(40)96-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)94-64)20-35-11-17-51(125-55)46(89)19-35/h7-8,11-19,21-30,48,57-59,62-66,68-78,85,87-88,99-102,104-107,109-115H,3-6,9-10,20,31-33,91H2,1-2H3,(H,92,103)(H,93,117)(H,94,116)(H,95,120)(H,96,119)(H,97,121)(H,98,118)(H,122,123)/p+1/b8-7-/t48-,57-,58-,59-,62-,63-,64+,65-,66+,68-,69+,70-,71-,72-,73-,74+,75+,76+,77-,78-,85-,87+,88+/m1/s1 C13587 cpd09467 MNXM83495 Teicoplanin A2-3 Teicoplanin A2-3 C88H96Cl2N9O33 1876 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCC(=O)N[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)Oc1c2cc3cc1Oc1ccc(cc1Cl)C[C@@H]1C(=O)N[C@H](C(=O)N[C@H]3C(=O)N[C@H]3C(=O)N[C@@H]([C@@H](c4ccc(O2)c(Cl)c4)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)C(=O)N[C@H](c2c(c4cc3ccc4O)c(cc(c2)O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)C(=O)[O-])c2cc(O)cc(c2)Oc2cc([C@H](C(=O)N1)[NH3+])ccc2O BJNLLBUOHPVGFT-PKMGYIMSSA-O 34996 InChI=1S/C88H97Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)94-68-74(113)71(110)58(32-101)129-87(68)132-78-55-26-40-27-56(78)126-52-18-14-38(24-47(52)90)77(131-86-67(92-34(2)103)73(112)70(109)57(31-100)128-86)69-84(121)98-66(85(122)123)45-29-42(105)30-54(127-88-76(115)75(114)72(111)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)95-64)20-35-11-17-51(125-55)46(89)19-35/h11-19,21-30,48,57-59,62-77,86-88,100-102,104-107,109-115H,3-10,20,31-33,91H2,1-2H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/p+1/t48-,57-,58-,59-,62-,63-,64+,65-,66+,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88+/m1/s1 C13588 cpd09468 MNXM157942 Metipranolol hydrochloride Metipranolol hydrochloride C17H27NO4 309 ModelSEED 0 1 0 null 0 -98.32 1.90977 null null null CC([NH2+]C[CH](COc1cc(C)c(c(c1C)C)OC(=O)C)O)C.[Cl-] BLWNYSZZZWQCKO-UHFFFAOYSA-N 34845 InChI=1S/C17H27NO4.ClH/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4;/h7,10,15,18,20H,8-9H2,1-6H3;1H C13591 cpd09469 MNXM83496 Teicoplanin A2-4 Teicoplanin A2-4 C89H98Cl2N9O33 1890 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC[CH](CCCCCCC(=O)N[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)Oc1c2cc3cc1Oc1ccc(cc1Cl)C[C@@H]1C(=O)N[C@H](C(=O)N[C@H]3C(=O)N[C@H]3C(=O)N[C@@H]([C@@H](c4ccc(O2)c(Cl)c4)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)C(=O)N[C@H](c2c(c4cc3ccc4O)c(cc(c2)O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)C(=O)[O-])c2cc(O)cc(c2)Oc2cc([C@H](C(=O)N1)[NH3+])ccc2O)C KSPOYQQCANXEDC-WNTLLCOUSA-O 34997 InChI=1S/C89H99Cl2N9O33/c1-4-34(2)9-7-5-6-8-10-61(109)95-69-75(114)72(111)59(32-102)130-88(69)133-79-56-26-41-27-57(79)127-53-18-14-39(24-48(53)91)78(132-87-68(93-35(3)104)74(113)71(110)58(31-101)129-87)70-85(122)99-67(86(123)124)46-29-43(106)30-55(128-89-77(116)76(115)73(112)60(33-103)131-89)62(46)45-23-38(13-15-50(45)107)64(82(119)100-70)97-84(121)66(41)98-83(120)65-40-21-42(105)28-44(22-40)125-54-25-37(12-16-51(54)108)63(92)81(118)94-49(80(117)96-65)20-36-11-17-52(126-56)47(90)19-36/h11-19,21-30,34,49,58-60,63-78,87-89,101-103,105-108,110-116H,4-10,20,31-33,92H2,1-3H3,(H,93,104)(H,94,118)(H,95,109)(H,96,117)(H,97,121)(H,98,120)(H,99,122)(H,100,119)(H,123,124)/p+1/t34?,49-,58-,59-,60-,63-,64-,65+,66-,67+,68-,69-,70+,71-,72-,73-,74-,75-,76+,77+,78-,87+,88+,89+/m1/s1 C13610 cpd09470 MNXM83497 Teicoplanin A2-5 Teicoplanin A2-5 C89H98Cl2N9O33 1890 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)C[C@@H]2C(=O)N[C@H](C(=O)N[C@H]4C(=O)N[C@H]4C(=O)N[C@@H]([C@@H](c5ccc(O3)c(Cl)c5)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3NC(=O)C)O)O)C(=O)N[C@H](c3c(c5cc4ccc5O)c(cc(c3)O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O)O)C(=O)[O-])c3cc(O)cc(c3)Oc3cc([C@H](C(=O)N2)[NH3+])ccc3O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)CCCCCCCC(C)C FHBQKTSCJKPYIO-RLDSMAAISA-O 34998 InChI=1S/C89H99Cl2N9O33/c1-34(2)9-7-5-4-6-8-10-61(109)95-69-75(114)72(111)59(32-102)130-88(69)133-79-56-26-41-27-57(79)127-53-18-14-39(24-48(53)91)78(132-87-68(93-35(3)104)74(113)71(110)58(31-101)129-87)70-85(122)99-67(86(123)124)46-29-43(106)30-55(128-89-77(116)76(115)73(112)60(33-103)131-89)62(46)45-23-38(13-15-50(45)107)64(82(119)100-70)97-84(121)66(41)98-83(120)65-40-21-42(105)28-44(22-40)125-54-25-37(12-16-51(54)108)63(92)81(118)94-49(80(117)96-65)20-36-11-17-52(126-56)47(90)19-36/h11-19,21-30,34,49,58-60,63-78,87-89,101-103,105-108,110-116H,4-10,20,31-33,92H2,1-3H3,(H,93,104)(H,94,118)(H,95,109)(H,96,117)(H,97,121)(H,98,120)(H,99,122)(H,100,119)(H,123,124)/p+1/t49-,58-,59-,60-,63-,64-,65+,66-,67+,68-,69-,70+,71-,72-,73-,74-,75-,76+,77+,78-,87+,88+,89+/m1/s1 C13612 cpd09471 MNXM83499 Teicoplanin A3-1 Teicoplanin A3-1 C72H67Cl2N8O28 1561 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2c3ccc(c(c3)Cl)Oc3cc4[C@H](C(=O)N[C@H]5C(=O)N[C@@H]2C(=O)N[C@@H](C(=O)[O-])c2cc(O)cc(c2c2cc5ccc2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)NC(=O)[C@H]2NC(=O)[C@@H](Cc5ccc(Oc(c3O)c4)c(Cl)c5)NC(=O)[C@H]([NH3+])c3cc(Oc4cc2cc(O)c4)c(O)cc3)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C SUFIXUDUKRJOBH-JSMFNTJWSA-M 34999 InChI=1S/C72H68Cl2N8O28/c1-24(85)76-55-60(93)58(91)47(22-83)108-71(55)110-63-28-5-9-42(37(74)15-28)106-46-18-30-17-45(57(46)90)105-41-8-2-25(10-36(41)73)11-38-64(96)78-52(29-12-31(86)19-33(13-29)104-43-16-26(3-7-40(43)89)50(75)65(97)77-38)67(99)80-53(30)68(100)79-51-27-4-6-39(88)34(14-27)49-35(54(70(102)103)81-69(101)56(63)82-66(51)98)20-32(87)21-44(49)107-72-62(95)61(94)59(92)48(23-84)109-72/h2-10,12-21,38,47-48,50-56,58-63,71-72,83-84,86-95H,11,22-23,75H2,1H3,(H,76,85)(H,77,97)(H,78,96)(H,79,100)(H,80,99)(H,81,101)(H,82,98)(H,102,103)/p-1/t38-,47-,48-,50-,51-,52+,53-,54+,55-,56+,58-,59-,60-,61+,62+,63-,71+,72+/m1/s1 C13613 cpd09472 MNXM9942 Tetrabromobisphenol A Tetrabromobisphenol A C15H10Br4O2 542 ModelSEED -2 1 0 null 0 19.54 5.96825 null null null Brc1cc(cc(c1[O-])Br)C(c1cc(Br)c(c(c1)Br)O)(C)C VEORPZCZECFIRK-UHFFFAOYSA-L 33217;19864;32196 InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3/p-2 C13620 cpd09473 MNXM6768 Tribromobisphenol A Tribromobisphenol A C15H12Br3O2 464 ModelSEED -1 1 0 null 0 6.32 4.54065 null null null Oc1ccc(cc1Br)C(c1cc(Br)c(c(c1)Br)[O-])(C)C WYBOEVJIVYIEJL-UHFFFAOYSA-M 33218;19865;32257 InChI=1S/C15H13Br3O2/c1-15(2,8-3-4-13(19)10(16)5-8)9-6-11(17)14(20)12(18)7-9/h3-7,19-20H,1-2H3/p-1 C13621 cpd09474 MNXM6769 Dibromobisphenol A Dibromobisphenol A C15H14Br2O2 386 ModelSEED 0 1 0 null 0 -6.9 3.28679 null null null Oc1ccc(cc1Br)C(c1ccc(c(c1)Br)O)(C)C CKNCVRMXCLUOJI-UHFFFAOYSA-N 33219;19866;31478 InChI=1S/C15H14Br2O2/c1-15(2,9-3-5-13(18)11(16)7-9)10-4-6-14(19)12(17)8-10/h3-8,18-19H,1-2H3 C13622 cpd09475 MNXM6831 Monobromobisphenol A Monobromobisphenol A C15H15BrO2 307 ModelSEED 0 1 0 null 0 -11.42 2.28576 null null null Oc1ccc(cc1)C(c1ccc(c(c1)Br)O)(C)C VENULINRALIKKV-UHFFFAOYSA-N 33220;20143;31863 InChI=1S/C15H15BrO2/c1-15(2,10-3-6-12(17)7-4-10)11-5-8-14(18)13(16)9-11/h3-9,17-18H,1-2H3 C13623 cpd09476 MNXM2643 Bisphenol A Bisphenol A C15H16O2 228 ModelSEED 0 1 0 null 0 -15.94 1.74867 null null null CC(c1ccc(cc1)O)(c1ccc(cc1)O)C IISBACLAFKSPIT-UHFFFAOYSA-N HMDB32133 33216;22900;31295;47094 InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3 C13624 CPD-18833 cpd09477 MNXM10216 4-Methyl-2,4-bis-(p-hydroxyphenyl)pent-1-ene 4-Methyl-2,4-bis-(p-hydroxyphenyl)pent-1-ene C18H20O2 268 ModelSEED 0 1 0 null 0 3.43 1.86914 null null null Oc1ccc(cc1)C(=C)CC(c1ccc(cc1)O)(C)C MZLYLGGRVAFGBY-UHFFFAOYSA-N 31129 InChI=1S/C18H20O2/c1-13(14-4-8-16(19)9-5-14)12-18(2,3)15-6-10-17(20)11-7-15/h4-11,19-20H,1,12H2,2-3H3 C13625 cpd09478 MNXM6925 BPAcatechol BPAcatechol C15H16O3 244 ModelSEED 0 1 0 null 0 -55.42 1.92782 null null null Oc1ccc(cc1)C(c1ccc(c(c1)O)O)(C)C YGFAMQHMUSBLBC-UHFFFAOYSA-N 31133 InChI=1S/C15H16O3/c1-15(2,10-3-6-12(16)7-4-10)11-5-8-13(17)14(18)9-11/h3-9,16-18H,1-2H3 C13626 cpd09479 MNXM10147 BPAquinone BPAquinone C15H14O3 242 ModelSEED 0 1 0 null 0 -36.64 1.59715 null null null Oc1ccc(cc1)C(C1=CC(=O)C(=O)C=C1)(C)C NZZDOSANPOZUPK-UHFFFAOYSA-N 31124 InChI=1S/C15H14O3/c1-15(2,10-3-6-12(16)7-4-10)11-5-8-13(17)14(18)9-11/h3-9,16H,1-2H3 C13628 cpd09480 MNXM6572 1,2-Bis(4-hydroxyphenyl)-2-propanol 1,2-Bis(4-hydroxyphenyl)-2-propanol C15H16O3 244 ModelSEED 0 1 0 null 0 -52.17 1.76331 null null null Oc1ccc(cc1)CC(c1ccc(cc1)O)(O)C ODPHPWGPPAECAJ-UHFFFAOYSA-N 31035 InChI=1S/C15H16O3/c1-15(18,12-4-8-14(17)9-5-12)10-11-2-6-13(16)7-3-11/h2-9,16-18H,10H2,1H3 C13629 CPD-18836 cpd09481 MNXM39100 7-Ethoxyresorufin 7-Ethoxyresorufin C14H11NO3 241 ModelSEED 0 1 0 null 0 -7.38 3.06599 null null null CCOc1ccc2c(c1)oc1c(n2)ccc(=O)c1 CRCWUBLTFGOMDD-UHFFFAOYSA-N 34480 InChI=1S/C14H11NO3/c1-2-17-10-4-6-12-14(8-10)18-13-7-9(16)3-5-11(13)15-12/h3-8H,2H2,1H3 C13630 cpd09482 MNXM3436 2,2-Bis(4-hydroxyphenyl)-1-propanol 2,2-Bis(4-hydroxyphenyl)-1-propanol C15H16O3 244 ModelSEED 0 1 0 null 0 -52.17 1.76331 null null null OCC(c1ccc(cc1)O)(c1ccc(cc1)O)C HHOUSCIEKLBSGQ-UHFFFAOYSA-N 33613;19286;31066 InChI=1S/C15H16O3/c1-15(10-16,11-2-6-13(17)7-3-11)12-4-8-14(18)9-5-12/h2-9,16-18H,10H2,1H3 C13631 cpd09483 MNXM6858 4,4'-Dihydroxy-alpha-methylstilbene 4,4'-Dihydroxy-alpha-methylstilbene C15H14O2 226 ModelSEED 0 1 0 null 0 -0.55 1.962 null null null Oc1ccc(cc1)/C=C(/c1ccc(cc1)O)\C PMNXCGMIMVLCRP-ZHACJKMWSA-N 36028;20263;31122 InChI=1S/C15H14O2/c1-11(13-4-8-15(17)9-5-13)10-12-2-6-14(16)7-3-12/h2-10,16-17H,1H3/b11-10+ C13632 CPD-18837 cpd09484 MNXM9746 2,2-Bis(4-hydroxyphenyl)-propanoic acid 2,2-Bis(4-hydroxyphenyl)-propanoic acid C15H13O4 257 ModelSEED -1 1 0 null 0 -95.39 1.74198 null null null [O-]C(=O)C(c1ccc(cc1)O)(c1ccc(cc1)O)C YWXSOBSAHZIXED-UHFFFAOYSA-M 19287 InChI=1S/C15H14O4/c1-15(14(18)19,10-2-6-12(16)7-3-10)11-4-8-13(17)9-5-11/h2-9,16-17H,1H3,(H,18,19)/p-1 C13633 cpd09485 MNXM6665 2,3-Bis(4-hydroxyphenyl)-1,2-propanediol 2,3-Bis(4-hydroxyphenyl)-1,2-propanediol C15H16O4 260 ModelSEED 0 1 0 null 0 -88.4 1.79768 null null null OCC(c1ccc(cc1)O)(Cc1ccc(cc1)O)O ABSPGUJLBOZTPT-UHFFFAOYSA-N 19304;31072 InChI=1S/C15H16O4/c16-10-15(19,12-3-7-14(18)8-4-12)9-11-1-5-13(17)6-2-11/h1-8,16-19H,9-10H2 C13634 cpd09488 MNXM6877 p-Ethylphenol p-Ethylphenol C8H10O 122 ModelSEED 0 1 0 null 0 -9.91 0.866006 null null null CCc1ccc(cc1)O HXDOZKJGKXYMEW-UHFFFAOYSA-N HMDB29306 49584;31126;49582 InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3 C13637 CPD-10596 cpd09489 MNXM5535 1-(4'-Hydroxyphenyl)ethanol 1-(4'-Hydroxyphenyl)ethanol C8H10O2 138 ModelSEED 0 1 0 null 0 -47.95 0.901828 null null null Oc1ccc(cc1)[CH](O)C PMRFBLQVGJNGLU-UHFFFAOYSA-N 31042 InChI=1S/C8H10O2/c1-6(9)7-2-4-8(10)5-3-7/h2-6,9-10H,1H3 C13638 cpd09491 MNXM60857 mCPBG mCPBG C8H12ClN5 213 ModelSEED 2 1 0 null 0 35.48 3.12403 null null null Clc1cccc(c1)NC(=[NH2+])NC(=[NH2+])N DIHXJZHAIHGSAW-UHFFFAOYSA-P 32347 InChI=1S/C8H10ClN5/c9-5-2-1-3-6(4-5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)/p+2 C13646 cpd09492 MNXM48845 Debrisoquin Debrisoquin C10H14N3 176 ModelSEED 1 1 0 null 0 60.04 2.18172 null null null NC(=[N+]1CCc2c(C1)cccc2)N JWPGJSVJDAJRLW-UHFFFAOYSA-O HMDB06543 211993 34665 InChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)/p+1 C13650 debrisoquine cpd09493 MNXM152249 Ampicillin sodium Ampicillin sodium Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+][C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C.[Na] KLOHDWPABZXLGI-YWUHCJSESA-M 34535 InChI=1S/C16H19N3O4S.Na/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1 C13652 cpd09495 MNXM83836 Tetracycline hydrochloride Tetracycline hydrochloride C22H24N2O8 444 ModelSEED 0 1 0 null 0 -197.53 4.35293 null null null null 35006 cpd09496 MNXM42578 Argipressin Argipressin C46H66N15O12S2 1084 ModelSEED 1 1 0 null 0 -263.13 6.87304 null null null NC(=O)C[CH]1NC(=O)[CH](CCC(=O)N)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](Cc2ccc(cc2)O)NC(=O)[CH](CSSC[CH](NC1=O)C(=O)N1CCC[CH]1C(=O)N[CH](C(=O)NCC(=O)N)CCCNC(=[NH2+])N)[NH3+] KBZOIRJILGZLEJ-LGYYRGKSSA-P 34543;59901 InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/p+2/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1 C13662 cpd09498 MNXM44901 5-HTQ 5-HTQ C13H19N2O 219 ModelSEED 1 1 0 null 0 71.86 2.49932 null null null Oc1ccc2c(c1)c(CC[N+](C)(C)C)c[nH]2 HIYGARYIJIZXGW-UHFFFAOYSA-O 31879 InChI=1S/C13H18N2O/c1-15(2,3)7-6-10-9-14-13-5-4-11(16)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3/p+1 C13664 cpd09499 MNXM35301 2-Me 5-HT 2-Me 5-HT C11H15N2O 191 ModelSEED 1 1 0 null 0 14.75 1.66504 null null null Cc1c(CC[NH3+])c2c([nH]1)ccc(c2)O WYWNEDARFVJQSG-UHFFFAOYSA-O 31085 InChI=1S/C11H14N2O/c1-7-9(4-5-12)10-6-8(14)2-3-11(10)13-7/h2-3,6,13-14H,4-5,12H2,1H3/p+1 C13665 cpd09500 MNXM161968 Tropisetron Tropisetron C17H20N2O2 284 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH+]1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)c1c[nH]c2c1cccc2 ZNRGQMMCGHDTEI-ITGUQSILSA-O 32269;77571 InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/p+1/t11-,12+,13+ C13666 cpd09501 MNXM34465 NBQX NBQX C12H8N4O6S 336 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1cc2[nH]c(=O)c(=O)[nH]c2c2c1c(ccc2)S(=O)(=O)N UQNAFPHGVPVTAL-UHFFFAOYSA-N 31073 InChI=1S/C12H8N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H,14,17)(H,15,18)(H2,13,21,22) C13667 cpd09502 MNXM47355 CNQX CNQX C9H4N4O4 232 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1N(=O)=O RPXVIAFEQBNEAX-UHFFFAOYSA-N 34468 InChI=1S/C9H4N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H,(H,11,14)(H,12,15) C13668 cpd09503 MNXM83271 Talampanel Talampanel C19H19N3O3 337 ModelSEED 0 1 0 null 0 -12.01 3.70998 null null null Nc1ccc(cc1)C1=NN(C(=O)C)[C@@H](Cc2c1cc1OCOc1c2)C JACAAXNEHGBPOQ-LLVKDONJSA-N 34992 InChI=1S/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3/t11-/m1/s1 C13670 cpd09504 MNXM36209 (S)-F-Willardiine (S)-F-Willardiine C7H10FN3O4 219 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](Cn1cc(F)c(=O)[nH]c1=O)[NH3+] DBWPFHJYSTVBCZ-BYPYZUCNSA-M InChI=1S/C7H8FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/p-1/t4-/m0/s1 cpd09505 MNXM41968 (S)-AMPA (S)-AMPA C7H10N2O4 186 ModelSEED 0 1 0 null 0 -127.08 1.59522 null null null [O-]C(=O)[CH](Cc1c(C)o[n-]c1=O)[NH3+] UUDAMDVQRQNNHZ-UHFFFAOYSA-M 34018 InChI=1S/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)/p-1 C13672 cpd09506 MNXM31771 (S)-ACPA (S)-ACPA C8H9N2O5 213 ModelSEED -1 1 0 null 0 -171.7 1.70427 null null null [NH3+][C@H](C(=O)[O-])Cc1c(C)onc1C(=O)[O-] JDNMYUBSFDGCSX-YFKPBYRVSA-M 34017 InChI=1S/C8H10N2O5/c1-3-4(2-5(9)7(11)12)6(8(13)14)10-15-3/h5H,2,9H2,1H3,(H,11,12)(H,13,14)/p-1/t5-/m0/s1 C13673 cpd09507 MNXM32881 1-Naphthylacetylspermine 1-Naphthylacetylspermine C22H37N4O 373 ModelSEED 3 1 0 null 0 32.681 3.02543 null null null [NH3+]CCC[NH2+]CCCC[NH2+]CCCNC(=O)Cc1cccc2c1cccc2 ZUINPPQIQARTKX-UHFFFAOYSA-Q 34097 InChI=1S/C22H34N4O/c23-12-6-15-24-13-3-4-14-25-16-7-17-26-22(27)18-20-10-5-9-19-8-1-2-11-21(19)20/h1-2,5,8-11,24-25H,3-4,6-7,12-18,23H2,(H,26,27)/p+3 C13674 cpd09508 MNXM41969 CX-516 CX-516 C14H15N3O 241 ModelSEED 0 1 0 null 0 52.34 2.3743 null null null O=C(c1ccc2c(c1)nccn2)N1CCCCC1 ANDGGVOPIJEHOF-UHFFFAOYSA-N 34605 InChI=1S/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2 C13675 cpd09509 MNXM60692 LY395153 LY395153 C19H24N2O3S 360 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH](c1ccc(cc1)NC(=O)c1ccccc1)CNS(=O)(=O)C(C)C SQLIWPPPMPRBNN-UHFFFAOYSA-N 34809 InChI=1S/C19H24N2O3S/c1-14(2)25(23,24)20-13-15(3)16-9-11-18(12-10-16)21-19(22)17-7-5-4-6-8-17/h4-12,14-15,20H,13H2,1-3H3,(H,21,22) C13676 cpd09510 MNXM95267 MBTA MBTA I 127 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C1C=CC(=O)N1c1ccc(cc1)C[N+](C)(C)C.I CYQZRTCPSJCHIO-UHFFFAOYSA-N InChI=1S/C14H17N2O2.HI/c1-16(2,3)10-11-4-6-12(7-5-11)15-13(17)8-9-14(15)18;/h4-9H,10H2,1-3H3;1H/q+1; cpd09511 MNXM95334 MPTA MPTA I 127 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C1C=CC(=O)N1c1ccc(cc1)[N+](C)(C)C.[I-] BFXYMHXQRLNFAF-UHFFFAOYSA-N InChI=1S/C13H15N2O2.HI/c1-15(2,3)11-6-4-10(5-7-11)14-12(16)8-9-13(14)17;/h4-9H,1-3H3;1H/q+1; cpd09512 MNXM104238 DAPA DAPA C20H28N8 380 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [N-]=[N+]=Nc1ccc[n+](c1)CCCCCCCCCC[n+]1cccc(c1)N=[N+]=[N-].Cl.Cl InChI=1S/C20H28N8.Cl2H2/c21-25-23-19-11-9-15-27(17-19)13-7-5-3-1-2-4-6-8-14-28-16-10-12-20(18-28)24-26-22;;/h9-12,15-18H,1-8,13-14H2;2*1H/q+2;; cpd09513 MNXM60343 Lophotoxin Lophotoxin C23H26O8 430 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=Cc1cc2oc1C[C@H](C[C@H](OC(=O)C)[C@]13[C@@H]([C@@H](C[C@@]4([C@H]2O4)C)OC3=O)O1)C(=C)C LDVLIEDGPYQTBJ-OYZXJRNLSA-N 34824 InChI=1S/C23H26O8/c1-11(2)13-6-15-14(9-24)7-16(28-15)18-21(4,29-18)10-22(5)19-23(30-19,20(26)31-22)17(8-13)27-12(3)25/h7,9,13,17-19H,1,6,8,10H2,2-5H3/t13-,17+,18+,19-,21-,22-,23-/m1/s1 C13680 cpd09514 MNXM151089 DDF DDF C8H10BF4N3 235 ModelSEED 4 1 0 null 0 10000000 10000000 null null null F[B+3](F)(F)F.N#[N+]c1ccc(cc1)N(C)C KLSVPEXDCDPIFD-UHFFFAOYSA-N 35095 InChI=1S/C8H10N3.BF4/c1-11(2)8-5-3-7(10-9)4-6-8;2-1(3,4)5/h3-6H,1-2H3;/q+1;-1 C13681 cpd09515 MNXM50734 Dihydro-beta-erythroidine Dihydro-beta-erythroidine C16H21NO3 275 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@H]1CC=C2[C@]3(C1)[NH+](CC2)CCC1=C3CC(=O)OC1 ALSKYCOJJPXPFS-BBRMVZONSA-O 34705 InChI=1S/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2,13H,3-10H2,1H3/p+1/t13-,16-/m0/s1 C13682 cpd09516 MNXM56577 Histrionicotoxin Histrionicotoxin C19H25NO 283 ModelSEED 0 1 0 null 0 251.81 11.1553 null null null C#C/C=C/C[C@@H]1CCC[C@@]2([NH2+]1)CCC[C@@H]([C@H]2/C=C/C#C)O JBRYWENFVHQBGY-GFSCOHCQSA-O 34792 InChI=1S/C19H25NO/c1-3-5-7-10-16-11-8-14-19(20-16)15-9-13-18(21)17(19)12-6-4-2/h1-2,5-7,12,16-18,20-21H,8-11,13-15H2/p+1/b7-5+,12-6+/t16-,17-,18+,19-/m1/s1 C13683 cpd09517 MNXM123858 Clindamycin hydrochloride Clindamycin hydrochloride C18H33ClN2O5S 424 ModelSEED 0 1 0 null 0 -133.59 2.34697 null null null CCC[C@H]1C[NH+]([C@@H](C1)C(=O)N[C@@H]([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)O)[C@@H](Cl)C)C.Cl AUODDLQVRAJAJM-XJQDNNTCSA-N InChI=1S/C18H33ClN2O5S.ClH/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4;/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25);1H/t9-,10+,11-,12+,13-,14+,15+,16+,18+;/m0./s1 C13684 cpd09519 MNXM724822 Cunaniol Cunaniol C14H14O2 214 ModelSEED 0 1 0 null 0 212.67 13.9849 null null null null DTZGSVQZSHOFEV-FIRGKKCLSA-N 5861 InChI=1S/C12H14O2/c1-2-3-4-5-6-9-12-11(13)8-7-10-14-12/h6,9,11-13H,7-8,10H2,1H3/b9-6+/t11-,12+/m1/s1 C08452;C13687 cpd09520 MNXM89538 delta-Guanidinovaleric acid delta-Guanidinovaleric acid C6H13N3O2 159 ModelSEED 0 1 0 null 0 -70.98 1.56032 null null null [O-]C(=O)CCCCNC(=[NH2+])N UKUBCVAQGIZRHL-UHFFFAOYSA-N 35079 InChI=1S/C6H13N3O2/c7-6(8)9-4-2-1-3-5(10)11/h1-4H2,(H,10,11)(H4,7,8,9) C13688 CPD-6942 cpd09521 MNXM157636 m-Benzenesulfonium diazonium chloride m-Benzenesulfonium diazonium chloride Cl 35 ModelSEED -1 1 0 null 0 10000000 10000000 null null null N#[N+]c1ccccc1S(=O)(=O)[O-].Cl VVIIRGAZGBCWCA-UHFFFAOYSA-N 35086 InChI=1S/C6H4N2O3S.ClH/c7-8-5-3-1-2-4-6(5)12(9,10)11;/h1-4H;1H C13689 cpd09522 MNXM2668 Dopamine 3-O-sulfate Dopamine 3-O-sulfate C8H11NO5S 233 ModelSEED 0 1 0 null 0 -164.87 1.27888 null null null [NH3+]CCc1ccc(c(c1)OS(=O)(=O)[O-])O NZKRYJGNYPYXJZ-UHFFFAOYSA-N HMDB06275 159352 133524;37946;32705;34728 InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13) C13690 CPD-7649 cpd09523 MNXM17397 Dopamine 4-O-sulfate Dopamine 4-O-sulfate C8H11NO5S 233 ModelSEED 0 1 0 null 0 -164.87 1.27888 null null null [NH3+]CCc1ccc(c(c1)O)OS(=O)(=O)[O-] DEKNNWJXAQTLFA-UHFFFAOYSA-N HMDB04148 133529;34729 InChI=1S/C8H11NO5S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13) C13691 cpd09524 MNXM73267 Pentetrazol Pentetrazol C6H10N4 138 ModelSEED 0 1 0 null 0 55.56 2.56684 null null null C1CCn2c(CC1)nnn2 CWRVKFFCRWGWCS-UHFFFAOYSA-N 34910 InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2 C13692 cpd09525 MNXM37122 THIP THIP C6H8N2O2 140 ModelSEED 0 1 0 null 0 -12.95 2.41105 null null null O=c1[n-]oc2c1CC[NH2+]C2 ZXRVKCBLGJOCEE-UHFFFAOYSA-N 34373 InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9) C13693 cpd09526 MNXM57968 Isoguvacine Isoguvacine C6H8NO2 126 ModelSEED -1 1 0 null 0 -48.77 1.05779 null null null [O-]C(=O)C1=CC[NH2+]CC1 KRVDMABBKYMBHG-UHFFFAOYSA-N 34799 InChI=1S/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9) C13694 cpd09527 MNXM89323 ZAPA ZAPA C4H6N2O2S 146 ModelSEED 0 1 0 null 0 -55.14 1.69867 null null null [O-]C(=O)/C=C\SC(=[NH2+])N QEYNZJBVNYDZKZ-UPHRSURJSA-N 35050 InChI=1S/C4H6N2O2S/c5-4(6)9-2-1-3(7)8/h1-2H,(H3,5,6)(H,7,8)/b2-1- C13695 cpd09528 MNXM87573 (+)-TACP (+)-TACP C6H11NO2 129 ModelSEED 0 1 0 null 0 -70.13 0.886816 null null null [O-]C(=O)[C@@H]1CC[C@H](C1)[NH3+] MLLSSTJTARJLHK-WHFBIAKZSA-N 33991 InChI=1S/C6H11NO2/c7-5-2-1-4(3-5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5-/m0/s1 C13696 cpd09529 MNXM53181 DPC DPC C13H10NO2 212 ModelSEED -1 1 0 null 0 -8.93 1.68824 null null null [O-]C(=O)c1ccccc1Nc1ccccc1 ZWJINEZUASEZBH-UHFFFAOYSA-M 34756 InChI=1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)/p-1 C13697 cpd09530 MNXM64595 NFA NFA C13H8F3N2O2 281 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F JZFPYUNJRRFVQU-UHFFFAOYSA-M HMDB15573 34888 InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)/p-1 C13698 cpd09531 MNXM39534 A9C A9C C15H9O2 221 ModelSEED -1 1 0 null 0 -33.428 3.9434 null null null [O-]C(=O)c1c2ccccc2cc2c1cccc2 XGWFJBFNAQHLEF-UHFFFAOYSA-M 34507 InChI=1S/C15H10O2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H,16,17)/p-1 C13699 cpd09533 MNXM34671 CPP CPP C9H8ClO3 199 ModelSEED -1 1 0 null 0 -78.63 1.05198 null null null C[CH](C(=O)[O-])Oc1ccc(cc1)Cl DKHJWWRYTONYHB-UHFFFAOYSA-M 34603 InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)/p-1 C13701 cpd09534 MNXM37303 SITS SITS C17H12N2O7S3 452 ModelSEED -2 1 0 null 0 10000000 10000000 null null null S=C=Nc1ccc(c(c1)S(=O)(=O)[O-])/C=C/c1ccc(cc1S(=O)(=O)[O-])NC(=O)C YJCCSLGGODRWKK-NSCUHMNNSA-L 34383 InChI=1S/C17H14N2O7S3/c1-11(20)19-15-7-5-13(17(9-15)29(24,25)26)3-2-12-4-6-14(18-10-27)8-16(12)28(21,22)23/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)/p-2/b3-2+ C13702 cpd09535 MNXM57017 IAA-94 IAA-94 C17H17Cl2O4 355 ModelSEED -1 1 0 null 0 -85.59 2.3031 null null null [O-]C(=O)COc1cc2C[C@@](C(=O)c2c(c1Cl)Cl)(C)C1CCCC1 RNOJGTHBMJBOSP-KRWDZBQOSA-M 34794 InChI=1S/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10H,2-5,7-8H2,1H3,(H,20,21)/p-1/t17-/m0/s1 C13703 cpd09536 MNXM37874 TS-TM-calix(4)arene TS-TM-calix(4)arene C32H28O16S4 796 ModelSEED -4 1 0 null 0 10000000 10000000 null null null COc1c2Cc3cc(cc(c3OC)Cc3cc(cc(Cc4c(c(Cc1cc(c2)S(=O)(=O)[O-])cc(c4)S(=O)(=O)[O-])OC)c3OC)S(=O)(=O)[O-])S(=O)(=O)[O-] MAEQQHLPBNHRBX-UHFFFAOYSA-J 34991 InChI=1S/C32H32O16S4/c1-45-29-17-5-19-11-26(50(36,37)38)13-21(30(19)46-2)7-23-15-28(52(42,43)44)16-24(32(23)48-4)8-22-14-27(51(39,40)41)12-20(31(22)47-3)6-18(29)10-25(9-17)49(33,34)35/h9-16H,5-8H2,1-4H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/p-4 C13704 cpd09537 MNXM38243 NPPB NPPB C16H15N2O4 299 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1cc(ccc1NCCCc1ccccc1)N(=O)=O WBSMIPAMAXNXFS-UHFFFAOYSA-M 34457 InChI=1S/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,19,20)/p-1 C13705 cpd09538 MNXM37089 DNDS DNDS C14H8N2O10S2 428 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=N(=O)c1ccc(c(c1)S(=O)(=O)[O-])/C=C/c1ccc(cc1S(=O)(=O)[O-])N(=O)=O UETHPMGVZHBAFB-OWOJBTEDSA-L 34663;36662 InChI=1S/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/p-2/b2-1+ C13706 cpd09539 MNXM681219 RU-0211 RU-0211 C20H31F2O5 389 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCC([C@@]1(O)CC[C@H]2[C@H](O1)CC(=O)[C@@H]2CCCCCCC(=O)[O-])(F)F WGFOBBZOWHGYQH-DKYLXPRQSA-M HMDB15180 34945 InChI=1S/C20H32F2O5/c1-2-3-11-19(21,22)20(26)12-10-15-14(16(23)13-17(15)27-20)8-6-4-5-7-9-18(24)25/h14-15,17,26H,2-13H2,1H3,(H,24,25)/p-1/t14-,15+,17+,20+/m0/s1 C13707 cpd09540 MNXM36566 IBMX IBMX C10H14N4O2 222 ModelSEED 0 1 0 null 0 -0.14 2.55546 null null null CC(Cn1c(=O)n(C)c(=O)c2c1[nH]cn2)C APIXJSLKIYYUKG-UHFFFAOYSA-N 34795;43253;48518 InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12) C13708 CPD-5461 cpd09541 MNXM47767 CPX CPX C11H16N4O2 236 ModelSEED 0 1 0 null 0 3.29 2.56187 null null null CCCn1c2[nH]c(nc2c(=O)n(c1=O)CCC)C1CCCC1 FFBDFADSZUINTG-UHFFFAOYSA-N 73282 InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18) C13709 cpd09542 MNXM37721 4-PIOL 4-PIOL C8H12N2O2 168 ModelSEED 0 1 0 null 0 -18.17 1.82435 null null null O=c1[n-]oc(c1)C1CC[NH2+]CC1 YYOYGSTYWVHCJR-UHFFFAOYSA-N 34433 InChI=1S/C8H12N2O2/c11-8-5-7(12-10-8)6-1-3-9-4-2-6/h5-6,9H,1-4H2,(H,10,11) C13710 cpd09543 MNXM86989 Thio-THIP Thio-THIP C6H8N2OS 156 ModelSEED 0 1 0 null 0 22.26 2.25723 null null null O=c1[nH]sc2c1CC[NH2+]C2 DZYJTJJQGHXSFN-UHFFFAOYSA-N 35010 InChI=1S/C6H8N2OS/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9) C13711 cpd09544 MNXM3494 3-alpha-OH DHP 3-alpha-OH DHP C21H34O2 318 ModelSEED 0 1 0 null 0 -39.93 7.19143 null null null O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C AURFZBICLPNKBZ-FZCSVUEKSA-N HMDB01449;HMDB01455 11909;50169;32924;34347 InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-,21+/m0/s1 C13712;C15484 CE2211 3-BETA-HYDROXY-5-ALPHA-PREGNANE-20-ONE cpd09545 MNXM164337 5-alpha-THDOC 5-alpha-THDOC C21H34O3 334 ModelSEED 0 1 0 null 0 -76.16 7.19114 null null null OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)O CYKYBWRSLLXBOW-GDYGHMJCSA-N HMDB00879 34461 InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18+,20-,21-/m0/s1 C13713 cpd09546 MNXM41283 alpha-EMGBL alpha-EMGBL C7H12O2 128 ModelSEED 0 1 0 null 0 -63.15 1.04644 null null null CC1(CC)CCOC1=O DRTXQTMTWPIHLI-UHFFFAOYSA-N 35057 InChI=1S/C7H12O2/c1-3-7(2)4-5-9-6(7)8/h3-5H2,1-2H3 C13714 cpd09547 MNXM62173 Miltirone Miltirone C19H22O2 282 ModelSEED 0 1 0 null 0 -1.37 2.81287 null null null CC(C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3(C)C)C FEFAIBOZOKSLJR-UHFFFAOYSA-N HMDB35080 34851 InChI=1S/C19H22O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h7-8,10-11H,5-6,9H2,1-4H3 C13715 cpd09548 MNXM81016 RO19-4603 RO19-4603 C15H17N3O3S 319 ModelSEED 0 1 0 null 0 -4.43 3.44665 null null null CN1Cc2c(ncn2c2c(C1=O)scc2)C(=O)OC(C)(C)C ZIGMMUKDYCABPW-UHFFFAOYSA-N 34952 InChI=1S/C15H17N3O3S/c1-15(2,3)21-14(20)11-10-7-17(4)13(19)12-9(5-6-22-12)18(10)8-16-11/h5-6,8H,7H2,1-4H3 C13716 cpd09549 MNXM44085 beta-EMGBL beta-EMGBL C7H12O2 128 ModelSEED 0 1 0 null 0 -63.15 1.04644 null null null CCC1(C)COC(=O)C1 CHDAMWZEYINXCG-UHFFFAOYSA-N 35067 InChI=1S/C7H12O2/c1-3-7(2)4-6(8)9-5-7/h3-5H2,1-2H3 C13717 cpd09550 MNXM50578 Dieldrin Dieldrin C12H8Cl6O 378 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@H]1[C@@H]2[C@H]2C[C@@H]1[C@H]1[C@@H]2O1)(Cl)Cl)Cl DFBKLUNHFCTMDC-PICURKEMSA-N 34696 InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11- C13718 cpd09551 MNXM64830 Nocodazole Nocodazole C14H11N3O3S 301 ModelSEED 0 1 0 null 0 -23.02 2.33612 null null null COC(=O)/N=c/1\[nH]c2c([nH]1)cc(cc2)C(=O)c1cccs1 KYRVNWMVYQXFEU-UHFFFAOYSA-N 34892 InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19) C13719 cpd09552 MNXM41284 alpha-EMTBL alpha-EMTBL C7H12OS 144 ModelSEED 0 1 0 null 0 -21.53 1.02926 null null null CC1(CC)CCSC1=O PSYRIJIIQVMBLR-UHFFFAOYSA-N 35058 InChI=1S/C7H12OS/c1-3-7(2)4-5-9-6(7)8/h3-5H2,1-2H3 C13720 cpd09553 MNXM161126 Cyanotriphenylborate Cyanotriphenylborate Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#C[B-](c1ccccc1)(c1ccccc1)c1ccccc1.[Na] QNLQNWKYDWFECJ-UHFFFAOYSA-N 34659 InChI=1S/C19H15BN.Na/c21-16-20(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;/h1-15H;/q-1;+1 C13721 cpd09554 MNXM40266 Adenophostin B Adenophostin B C18H25N5O19P3 708 ModelSEED -3 1 0 null 0 -878.78 3.90594 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])n1cnc2c1ncnc2N ZYMMXLQDBUGSID-WKGHCRPTSA-H 34525 InChI=1S/C18H28N5O19P3/c1-6(25)36-3-8-12(40-43(27,28)29)13(41-44(30,31)32)10(26)18(38-8)39-11-7(2-24)37-17(14(11)42-45(33,34)35)23-5-22-9-15(19)20-4-21-16(9)23/h4-5,7-8,10-14,17-18,24,26H,2-3H2,1H3,(H2,19,20,21)(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)/p-6/t7-,8-,10-,11-,12-,13-,14-,17-,18-/m1/s1 C13722 cpd09555 MNXM588691 Patent blue Patent blue Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[N+](=C1C=C/C(=C(\c2ccc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])/c2ccc(cc2)N(CC)CC)/C=C1)CC.[Na] SJEYSFABYSGQBG-UHFFFAOYSA-M 34906 InChI=1S/C27H32N2O6S2.Na/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35;/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1 C13725 cpd09556 MNXM40265 Adenophostin A Adenophostin A C16H23N5O18P3 666 ModelSEED -3 1 0 null 0 -841.33 3.89176 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])n1cnc2c1ncnc2N RENVITLQVBEFDT-MZQFDOALSA-H 34524 InChI=1S/C16H26N5O18P3/c17-13-7-14(19-3-18-13)21(4-20-7)15-12(39-42(31,32)33)9(5(1-22)34-15)36-16-8(24)11(38-41(28,29)30)10(6(2-23)35-16)37-40(25,26)27/h3-6,8-12,15-16,22-24H,1-2H2,(H2,17,18,19)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)/p-6/t5-,6-,8-,9-,10-,11-,12-,15-,16-/m1/s1 C13727 cpd09557 MNXM37343 4-AP 4-AP C5H7N2 95 ModelSEED 1 1 0 null 0 50 1.67652 null null null Nc1cc[nH+]cc1 NUKYPUAOHBNCPY-UHFFFAOYSA-O 34385 InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)/p+1 C13728 cpd09558 MNXM76613 Pinacidil Pinacidil C13H19N5 245 ModelSEED 0 1 0 null 0 107.66 6.13749 null null null C[CH](C(C)(C)C)N/C(=N/C#N)/Nc1ccncc1.O AFJCNBBHEVLGCZ-UHFFFAOYSA-N 34923 InChI=1S/C13H19N5.H2O/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11;/h5-8,10H,1-4H3,(H2,15,16,17,18);1H2 C13729 cpd09559 MNXM60691 LY382884 LY382884 C18H21NO4 315 ModelSEED -2 1 0 null 0 -95.55 2.29158 null null null [O-]C(=O)c1ccc(cc1)C[C@H]1CC[C@@H]2[C@H](C1)C[C@H]([NH2+]C2)C(=O)[O-] YVMADKYPKNLVGU-BVUBDWEXSA-M 34808 InChI=1S/C18H23NO4/c20-17(21)13-4-1-11(2-5-13)7-12-3-6-14-10-19-16(18(22)23)9-15(14)8-12/h1-2,4-5,12,14-16,19H,3,6-10H2,(H,20,21)(H,22,23)/p-1/t12-,14+,15-,16+/m1/s1 C13730 cpd09560 MNXM65007 NS-102 NS-102 C12H11N3O4 261 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N[CH]1C(=O)Nc2c1cc(N(=O)=O)c1c2CCCC1 SCDBMLHUXJBJSS-UHFFFAOYSA-M 34880 InChI=1S/C12H11N3O4/c16-12-11(14-17)8-5-9(15(18)19)6-3-1-2-4-7(6)10(8)13-12/h5,17H,1-4H2,(H,13,14,16)/p-1 C13731 cpd09561 MNXM51529 Domoic acid Domoic acid C15H18NO6 308 ModelSEED -3 1 0 null 0 -176.74 1.34586 null null null [O-]C(=O)C[C@H]1[C@H](C[NH2+][C@@H]1C(=O)[O-])/C(=C\C=C\[C@H](C(=O)[O-])C)/C VZFRNCSOCOPNDB-AOKDLOFSSA-L HMDB33939 34727;41989 InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/p-2/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1 C13732 CPD-18737 cpd09562 MNXM31780 (S)-ATPA (S)-ATPA C10H16N2O4 228 ModelSEED 0 1 0 null 0 -127.26 1.65184 null null null [NH3+][C@H](C(=O)[O-])Cc1c(=O)[n-]oc1C(C)(C)C PIXJURSCCVBKRF-LURJTMIESA-M 34019 InChI=1S/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/p-1/t6-/m0/s1 C13733 cpd09563 MNXM34860 2-Amino-5-phosphopentanoic acid 2-Amino-5-phosphopentanoic acid C5H10NO5P 195 ModelSEED -2 1 0 null 0 -284.41 0.580625 null null null [O-]C(=O)[CH](CCCP(=O)(O)[O-])[NH3+] VOROEQBFPPIACJ-UHFFFAOYSA-M 138644;34257 InChI=1S/C5H12NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h4H,1-3,6H2,(H,7,8)(H2,9,10,11)/p-1 C13734 CPD-16797 cpd09564 MNXM81824 Selfotel Selfotel C7H11NO5P 220 ModelSEED -3 1 0 null 0 -261.08 1.11012 null null null [O-]C(=O)[C@H]1[NH2+]CC[C@H](C1)CP(=O)(O)[O-] LPMRCCNDNGONCD-RITPCOANSA-M 34973 InChI=1S/C7H14NO5P/c9-7(10)6-3-5(1-2-8-6)4-14(11,12)13/h5-6,8H,1-4H2,(H,9,10)(H2,11,12,13)/p-1/t5-,6+/m1/s1 C13735 cpd09565 MNXM157791 Memantine Memantine C12H22N 180 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC12C[CH]3CC(C1)(C)CC(C2)(C3)[NH3+] BUGYDGFZZOZRHP-UHFFFAOYSA-O HMDB15177 64312;34832;64325 InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3/p+1 C13736 cpd09566 MNXM51364 MK801 MK801 C16H15N 221 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@]12[NH2+][C@H](c3c2cccc3)Cc2c1cccc2 LBOJYSIDWZQNJS-CVEARBPZSA-O 34725 InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/p+1/t15-,16+/m1/s1 C13737 cpd09567 MNXM38301 Tet-glycine Tet-glycine C3H5N5O2 143 ModelSEED 0 1 0 null 0 -55.83 1.88356 null null null [O-]C(=O)[CH](c1[n-]nnn1)[NH3+] UVJUMJAIELWIIS-UHFFFAOYSA-M 35003 InChI=1S/C3H5N5O2/c4-1(3(9)10)2-5-7-8-6-2/h1H,4H2,(H2,5,6,7,8,9,10)/p-1 C13738 cpd09568 MNXM31587 (R)-AMAA (R)-AMAA C6H8N2O4 172 ModelSEED 0 1 0 null 0 -128.7 1.5928 null null null [O-]C(=O)[C@@H](c1c(C)onc1[O-])[NH3+] XIHYCWZNHQMZSX-SCSAIBSYSA-M 34011 InChI=1S/C6H8N2O4/c1-2-3(4(7)6(10)11)5(9)8-12-2/h4H,7H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m1/s1 C13739 cpd09569 MNXM40275 alpha,beta-Methylene ATP alpha,beta-Methylene ATP C11H14N5O12P3 501 ModelSEED -4 1 0 null 0 -623.23 3.07443 null null null O[C@@H]1[C@@H](COP(=O)(CP(=O)(OP(=O)(O)[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N CAWZRIXWFRFUQB-IOSLPCCCSA-K 35056 InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/p-3/t5-,7-,8-,11-/m1/s1 C13740 cpd09570 MNXM40276 AMP-PCP AMP-PCP C11H15N5O12P3 502 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(CP(=O)(O)[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N UFZTZBNSLXELAL-IOSLPCCCSA-K 40532;35066;40493;40528 InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/p-3/t5-,7-,8-,11-/m1/s1 C13741 CPD0-1465 cpd09571 MNXM40277 ATP-gamma-S ATP-gamma-S C10H12N5O12P3S 519 ModelSEED -4 1 0 null 0 10000000 10000000 null null null null NLTUCYMLOPLUHL-KQYNXXCUSA-J 27575;22243;2476;34527;40663;40964 InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/p-4/t4-,6-,7-,10-/m1/s1 ATPGAMMAS cpd09572 MNXM487443 ADP-gamma-S ADP-gamma-S C10H12N5O9P2S 440 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=S)([O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N HCIKUKNAJRJFOW-KQYNXXCUSA-K 49483 InChI=1S/C10H15N5O9P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(23-10)1-22-25(18,19)24-26(20,21)27/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H2,20,21,27)/p-3/t4-,6-,7-,10-/m1/s1 cpd09573 MNXM45055 BzATP BzATP C24H21N5O15P3 712 ModelSEED -3 1 0 null 0 -675.48 3.52944 null null null O[C@@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c2ccccc2)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-] AWJJLYZBWRIBCZ-UGTJMOTHSA-J 34316 InChI=1S/C24H24N5O15P3/c25-21-17-22(27-11-26-21)29(12-28-17)23-19(31)20(16(41-23)10-40-46(36,37)44-47(38,39)43-45(33,34)35)42-24(32)15-8-6-14(7-9-15)18(30)13-4-2-1-3-5-13/h1-9,11-12,16,19-20,23,31H,10H2,(H,36,37)(H,38,39)(H2,25,26,27)(H2,33,34,35)/p-4/t16-,19-,20-,23-/m1/s1 C13744 CPD0-1552 cpd09574 MNXM37838 PPADS PPADS C14H10N3O12PS2 507 ModelSEED -4 1 0 null 0 -439.725 6.921 null null null O=Cc1c(COP(=O)([O-])[O-])c(/N=N/c2ccc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])nc(c1[O-])C PNFZSRRRZNXSMF-WUKNDPDISA-I 34941;91082 InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/p-5/b17-16+ C13745 cpd09575 MNXM80626 Reactive blue 2 Reactive blue 2 C29H17ClN7O11S3 770 ModelSEED -3 1 0 null 0 -223.998 5.30455 null null null [O-]S(=O)(=O)c1cc(Nc2ccc(c(c2)S(=O)(=O)[O-])Nc2nc(Cl)nc(n2)Nc2cccc(c2)S(=O)(=O)[O-])c2c(c1N)C(=O)c1c(C2=O)cccc1 JQYMGXZJTCOARG-UHFFFAOYSA-K 34946 InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-9-8-14(11-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)/p-3 C13746 cpd09576 MNXM758 Paraxanthine Paraxanthine C7H8N4O2 180 ModelSEED 0 1 0 null 0 -3.19 2.53769 null null null Cn1cnc2c1c(=O)n(c(=O)[nH]2)C QUNWUDVFRNGTCO-UHFFFAOYSA-N HMDB01860 76424 25858;34067 InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) C13747 1-7-DIMETHYLXANTHINE cpd09577 MNXM39605 MBED MBED C12H7Br2N2O 355 ModelSEED -1 1 0 null 0 89.02 3.83745 null null null Brc1cc2c(c(c1[O-])Br)c1c(n2C)cncc1 BFWFPORISPXHAR-UHFFFAOYSA-M 34514 InChI=1S/C12H8Br2N2O/c1-16-8-4-7(13)12(17)11(14)10(8)6-2-3-15-5-9(6)16/h2-5,17H,1H3/p-1 C13748 cpd09578 MNXM83113 Sulmazole Sulmazole C14H13N3O2S 287 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(ccc1c1nc2c([nH]1)nccc2)S(=O)C XMFCOYRWYYXZMY-UHFFFAOYSA-N 34988 InChI=1S/C14H13N3O2S/c1-19-12-8-9(20(2)18)5-6-10(12)13-16-11-4-3-7-15-14(11)17-13/h3-8H,1-2H3,(H,15,16,17) C13749 cpd09579 MNXM43356 Batrachotoxin Batrachotoxin C31H42N2O6 538 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH+]1CCO[C@@]23[C@](C1)(C[C@@H](O)[C@]14C3=CC[C@H]3[C@]4(C)CC[C@@](O1)(O)C3)C(=CC2)[C@@H](OC(=O)c1c(C)c[nH]c1C)C ISNYUQWBWALXEY-ARGJWPBQSA-O 34554 InChI=1S/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3/p+1/t20-,21-,24-,27+,28+,29+,30+,31+/m1/s1 C13750 cpd09580 MNXM43486 Benzamil Benzamil C13H14ClN7O 319 ModelSEED 0 1 0 null 0 52.39 2.96061 null null null N=C(NC(=O)c1nc(Cl)c(nc1N)N)NCc1ccccc1 KXDROGADUISDGY-UHFFFAOYSA-N 34558 InChI=1S/C13H14ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22) C13751 cpd09581 MNXM74987 Phenamil Phenamil C12H12ClN7O 305 ModelSEED 0 1 0 null 0 50.77 2.95931 null null null N=C(NC(=O)c1nc(Cl)c(nc1N)N)Nc1ccccc1 NIOHELZQFBGCEO-UHFFFAOYSA-O InChI=1S/C12H12ClN7O/c13-8-10(15)19-9(14)7(18-8)11(21)20-12(16)17-6-4-2-1-3-5-6/h1-5H,(H4,14,15,19)(H3,16,17,20,21)/p+1 cpd09582 MNXM723670 CDPC CDPC C8H12ClN7O 257 ModelSEED 0 1 0 null 0 25.77 2.95075 null null null CN(C(=N)NC(=O)c1nc(Cl)c(nc1N)N)C AZRZBCASYOBNKQ-UHFFFAOYSA-O InChI=1S/C8H12ClN7O/c1-16(2)8(12)15-7(17)3-5(10)14-6(11)4(9)13-3/h1-2H3,(H4,10,11,14)(H2,12,15,17)/p+1 cpd09583 MNXM94820 Dicloxacillin sodium Dicloxacillin sodium C19H16Cl2N3O5S 468 ModelSEED -1 1 0 null 0 -103.73 2.75132 null null null [O-]C(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)c1c(C)onc1c1c(Cl)cccc1Cl.O.[Na] SIGZQNJITOWQEF-VICXVTCVSA-N InChI=1S/C19H17Cl2N3O5S.Na.H2O/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);;1H2/q;+1;/t13-,14+,17-;;/m1../s1 cpd09584 MNXM81573 Saxitoxin Saxitoxin C10H19N7O4 301 ModelSEED 2 1 0 null 0 10000000 10000000 null null null NC(=O)OC[C@@H]1NC(=[N+]2[C@@]3([C@H]1NC(=[NH2+])N3)C(O)(O)CC2)N RPQXVSUAYFXFJA-HGRQIUPRSA-P HMDB29368 34970 InChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16)/p+2/t4-,5-,10-/m0/s1 C13757 cpd09585 MNXM531834 BayK8644 BayK8644 C16H15F3N2O4 356 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[CH]1C(=NC(=C([CH]1c1ccccc1C(F)(F)F)N(=O)=O)C)C ZFLWDHHVRRZMEI-UHFFFAOYSA-N 131345 InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3 C13758 cpd09586 MNXM53855 FPL64176 FPL64176 C22H21NO3 347 ModelSEED 0 1 0 null 0 -1.43 2.41933 null null null COC(=O)c1c(C)[nH]c(c1C(=O)c1ccccc1Cc1ccccc1)C MDMWHKZANMNXTF-UHFFFAOYSA-N 249982;34753 InChI=1S/C22H21NO3/c1-14-19(20(15(2)23-14)22(25)26-3)21(24)18-12-8-7-11-17(18)13-16-9-5-4-6-10-16/h4-12,23H,13H2,1-3H3 C13759 cpd09587 MNXM89247 YC 170 YC 170 C28H26ClN3O3 487 ModelSEED 0 1 0 null 0 48.76 3.00335 null null null O=C(C1=C(C)NC(=C([CH]1c1ccccc1Cl)C(=O)Nc1ccccc1)C)OCCc1ccccn1 YGKDFWHVQNDMLG-UHFFFAOYSA-N 35049 InChI=1S/C28H26ClN3O3/c1-18-24(27(33)32-21-11-4-3-5-12-21)26(22-13-6-7-14-23(22)29)25(19(2)31-18)28(34)35-17-15-20-10-8-9-16-30-20/h3-14,16,26,31H,15,17H2,1-2H3,(H,32,33) C13760 cpd09588 MNXM46208 CGP 28 392 CGP 28 392 C18H17F2NO5 365 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOC(=O)C1=C(C)NC2=C([CH]1c1ccccc1OC(F)F)C(=O)OC2 CBPBJKQTVKFOOQ-UHFFFAOYSA-N 34600 InChI=1S/C18H17F2NO5/c1-3-24-16(22)13-9(2)21-11-8-25-17(23)15(11)14(13)10-6-4-5-7-12(10)26-18(19)20/h4-7,14,18,21H,3,8H2,1-2H3 C13761 cpd09589 MNXM35506 202-791 202-791 C17H18N4O5 358 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(OC(=O)[CH]1C(=NC(=C([C@H]1c1cccc2c1non2)N(=O)=O)C)C)C LYFZEFDZKPJBJK-AWEZNQCLSA-N 34307 InChI=1S/C17H18N4O5/c1-8(2)25-17(22)13-9(3)18-10(4)16(21(23)24)14(13)11-6-5-7-12-15(11)20-26-19-12/h5-8,14,18H,1-4H3/t14-/m0/s1 C13762 cpd09590 MNXM49222 Devapamil Devapamil C26H37N2O3 425 ModelSEED 1 1 0 null 0 23.06 5.59062 null null null COc1cccc(c1)CC[NH+](CCCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N)C VMVKIDPOEOLUFS-UHFFFAOYSA-O 34673 InChI=1S/C26H36N2O3/c1-20(2)26(19-27,22-11-12-24(30-5)25(18-22)31-6)14-8-15-28(3)16-13-21-9-7-10-23(17-21)29-4/h7,9-12,17-18,20H,8,13-16H2,1-6H3/p+1 C13763 cpd09591 MNXM54247 Gallopamil Gallopamil C28H41N2O5 485 ModelSEED 1 1 0 null 0 -26.6 6.00986 null null null COc1ccc(cc1OC)CC[NH+](CCCC(c1cc(OC)c(c(c1)OC)OC)(C(C)C)C#N)C XQLWNAFCTODIRK-UHFFFAOYSA-O 34772 InChI=1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3/p+1 C13764 cpd09592 MNXM87194 Tiapamil Tiapamil C26H37NO8S2 555 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc(cc1OC)CCN(CCCC1(c2ccc(c(c2)OC)OC)S(=O)(=O)CCCS1(=O)=O)C ZROUQTNYPCANTN-UHFFFAOYSA-N 35016 InChI=1S/C26H37NO8S2/c1-27(15-12-20-8-10-22(32-2)24(18-20)34-4)14-6-13-26(36(28,29)16-7-17-37(26,30)31)21-9-11-23(33-3)25(19-21)35-5/h8-11,18-19H,6-7,12-17H2,1-5H3 C13765 cpd09593 MNXM52027 Emopamil Emopamil C23H31N2 335 ModelSEED 1 1 0 null 0 97.55 5.32983 null null null N#CC(c1ccccc1)(C(C)C)CCC[NH+](CCc1ccccc1)C DWAWDSVKAUWFHC-UHFFFAOYSA-O HMDB12224 34736 InChI=1S/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3/p+1 C13766 CPD-4543 cpd09594 MNXM55812 H37 H37 C15H14O5 274 ModelSEED 0 1 0 null 0 -91.56 3.19154 null null null CCOc1c2ccc(=O)oc2c(c2c1cco2)OCC XZJRLHJHYQCJTH-UHFFFAOYSA-N 34780 InChI=1S/C15H14O5/c1-3-17-12-9-5-6-11(16)20-14(9)15(18-4-2)13-10(12)7-8-19-13/h5-8H,3-4H2,1-2H3 C13767 cpd09595 MNXM94707 Colistin sulfate Colistin sulfate C104H199N32O46R2S5 2793 ModelSEED -5 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[NH3+]CC[CH](C(=O)N[CH]1CCNC(=O)[CH](NC(=O)[CH](CC[NH3+])NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC1=O)CC[NH3+])CC(C)C)CC(C)C)CC[NH3+])[CH](O)C)NC(=O)[CH]([CH](O)C)NC(=O)[CH](NC(=O)CCCC[CH](C*)C)CC[NH3+].[NH3+]CC[CH](C(=O)N[CH]1CCNC(=O)[CH](NC(=O)[CH](CC[NH3+])NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC1=O)CC[NH3+])CC(C)C)CC(C)C)CC[NH3+])[CH](O)C)NC(=O)[CH]([CH](O)C)NC(=O)[CH](NC(=O)CCCC[CH](C*)C)CC[NH3+] C13768 cpd09596 MNXM44902 Bufuralol Bufuralol C16H24NO2 262 ModelSEED 1 1 0 null 0 -17.82 2.01437 null null null CCc1cccc2c1oc(c2)[CH](C[NH2+]C(C)(C)C)O SSEBTPPFLLCUMN-UHFFFAOYSA-O 34593 InChI=1S/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3/p+1 C13769 cpd09597 MNXM81350 S9947 S9947 C29H27N3O3 465 ModelSEED 0 1 0 null 0 40.23 3.12096 null null null O=C(NCc1ccccc1c1ccccc1C(=O)NCCc1ccccn1)OCc1ccccc1 FLOLVFLAXFXKBU-UHFFFAOYSA-N 34965 InChI=1S/C29H27N3O3/c33-28(31-19-17-24-13-8-9-18-30-24)27-16-7-6-15-26(27)25-14-5-4-12-23(25)20-32-29(34)35-21-22-10-2-1-3-11-22/h1-16,18H,17,19-21H2,(H,31,33)(H,32,34) C13771 cpd09598 MNXM47266 Clofilium Clofilium C21H37ClN 338 ModelSEED 1 1 0 null 0 96.13 2.41547 null null null CCCCCCC[N+](CCCCc1ccc(cc1)Cl)(CC)CC WPSYTTKBGAZSCX-UHFFFAOYSA-N 34649 InChI=1S/C21H37ClN/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20/h14-17H,4-13,18-19H2,1-3H3/q+1 C13772 cpd09599 MNXM32013 D-NONOate D-NONOate C4H11N3O2 133 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCN(N(N=O)O)CC GYEBVHSGJPHJRP-UHFFFAOYSA-N 77713;77714 InChI=1S/C4H11N3O2/c1-3-6(4-2)7(9)5-8/h9H,3-4H2,1-2H3 C13773 cpd09600 MNXM51749 E-4031 E-4031 C21H28N3O3S 402 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Cc1cccc(n1)CC[NH+]1CC[CH](CC1)C(=O)c1ccc(cc1)NS(=O)(=O)C SRUISGSHWFJION-UHFFFAOYSA-O 34732 InChI=1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3/p+1 C13776 cpd09601 MNXM43171 Azimilide Azimilide C23H28ClN5O3 457 ModelSEED 0 1 0 null 0 69.95 4.6716 null null null CN1CC[NH+](CC1)CCCCN1C(=O)CN(C1=O)/N=C/c1ccc(o1)c1ccc(cc1)Cl MREBEPTUUMTTIA-PCLIKHOPSA-O 34545 InChI=1S/C23H28ClN5O3/c1-26-12-14-27(15-13-26)10-2-3-11-28-22(30)17-29(23(28)31)25-16-20-8-9-21(32-20)18-4-6-19(24)7-5-18/h4-9,16H,2-3,10-15,17H2,1H3/p+1/b25-16+ C13777 cpd09602 MNXM56584 HMR1556 HMR1556 C15H20N2O4S 324 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCS(=O)(=O)N([CH]1[CH](O)C(C)(C)Oc2c1cc(cc2)C#N)C HVSJHHXUORMCGK-UHFFFAOYSA-N 34781 InChI=1S/C15H20N2O4S/c1-5-22(19,20)17(4)13-11-8-10(9-16)6-7-12(11)21-15(2,3)14(13)18/h6-8,13-14,18H,5H2,1-4H3 C13778 cpd09603 MNXM89169 XE991 XE991 C26H20N2O 376 ModelSEED 0 1 0 null 0 139.25 3.93643 null null null O=C1c2ccccc2C(c2c1cccc2)(Cc1ccncc1)Cc1ccncc1 KHJFBUUFMUBONL-UHFFFAOYSA-N 35046 InChI=1S/C26H20N2O/c29-25-21-5-1-3-7-23(21)26(17-19-9-13-27-14-10-19,18-20-11-15-28-16-12-20)24-8-4-2-6-22(24)25/h1-16H,17-18H2 C13779 cpd09604 MNXM60193 Linopirdine Linopirdine C26H21N3O 391 ModelSEED 0 1 0 null 0 148.49 3.43311 null null null O=C1N(c2ccccc2)c2c(C1(Cc1ccncc1)Cc1ccncc1)cccc2 YEJCDKJIEMIWRQ-UHFFFAOYSA-N 34823 InChI=1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2 C13780 cpd09605 MNXM68989 Paxilline Paxilline C27H33NO4 435 ModelSEED 0 1 0 null 0 -48.41 9.86668 null null null O=C1C=C2[C@@H](O[C@@H]1C(O)(C)C)CC[C@]1([C@@]2(O)CC[C@@H]2[C@]1(C)c1[nH]c3c(c1C2)cccc3)C ACNHBCIZLNNLRS-UBGQALKQSA-N HMDB30323 34907 InChI=1S/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3/t15-,21-,23-,25+,26+,27+/m0/s1 C13782 CPD-16744 cpd09606 MNXM88416 UCL 1684 UCL 1684 C34H30N4 494 ModelSEED 2 1 0 null 0 241.58 4.23942 null null null c1cc2cc(c1)CN1[CH+]C=C(c3c1cccc3)NCc1ccc(C/[NH+]=c/3\ccn(C2)c2ccccc32)cc1 HZWVJPDDZQOYGA-QUTRQNJUSA-P 35040 InChI=1S/C34H28N4/c1-3-10-33-29(8-1)31-16-18-37(33)23-27-6-5-7-28(20-27)24-38-19-17-32(30-9-2-4-11-34(30)38)36-22-26-14-12-25(13-15-26)21-35-31/h1-20H,21-24H2/p+2/b35-31+,36-32+ C13783 cpd09607 MNXM87526 TRAM-34 TRAM-34 C22H17ClN2 344 ModelSEED 0 1 0 null 0 146.26 2.71698 null null null Clc1ccccc1C(n1cccn1)(c1ccccc1)c1ccccc1 KBFUQFVFYYBHBT-UHFFFAOYSA-N 34990 InChI=1S/C22H17ClN2/c23-21-15-8-7-14-20(21)22(25-17-9-16-24-25,18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-17H C13784 cpd09608 MNXM87525 TRAM-3 TRAM-3 C19H15ClO 294 ModelSEED 0 1 0 null 0 55.06 2.40882 null null null Clc1ccccc1C(c1ccccc1)(c1ccccc1)O KTVAHLGKTSPDOG-UHFFFAOYSA-N 34989 InChI=1S/C19H15ClO/c20-18-14-8-7-13-17(18)19(21,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,21H C13785 cpd09609 MNXM46185 Cetiedil Cetiedil C20H31NO2S 349 ModelSEED 0 1 0 null 0 30.79 3.09173 null null null O=C([CH](c1ccsc1)C1CCCCC1)OCC[NH+]1CCCCCC1 MMNICIJVQJJHHF-UHFFFAOYSA-O 34619 InChI=1S/C20H31NO2S/c22-20(23-14-13-21-11-6-1-2-7-12-21)19(18-10-15-24-16-18)17-8-4-3-5-9-17/h10,15-17,19H,1-9,11-14H2/p+1 C13786 cpd09610 MNXM33621 17-Methyl-6Z-octadecenoate 17-Methyl-6Z-octadecenoate C19H35O2 295 ModelSEED -1 1 0 null 0 -38.66 1.27291 null null null CC(CCCCCCCCC/C=C\CCCCC(=O)[O-])C QWCJNFBLSZGETP-CLFYSBASSA-M 34176 InChI=1S/C19H36O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h7,9,18H,3-6,8,10-17H2,1-2H3,(H,20,21)/p-1/b9-7- C13787 cpd09611 MNXM88415 UCL 1608 UCL 1608 C30H31N 405 ModelSEED 0 1 0 null 0 234.53 5.80976 null null null c1ccc(cc1)CC1(CC#CC[NH+]2CCCCCC2)c2ccccc2c2c1cccc2 ZKLIBSYZMKSRJE-UHFFFAOYSA-O 35039 InChI=1S/C30H31N/c1-2-12-22-31(21-11-1)23-13-10-20-30(24-25-14-4-3-5-15-25)28-18-8-6-16-26(28)27-17-7-9-19-29(27)30/h3-9,14-19H,1-2,11-12,20-24H2/p+1 C13788 cpd09612 MNXM35179 2S-Hydroxytetradecanoate 2S-Hydroxytetradecanoate C14H27O3 243 ModelSEED -1 1 0 null 0 -105.35 0.998127 null null null CCCCCCCCCCCC[C@@H](C(=O)[O-])O JYZJYKOZGGEXSX-ZDUSSCGKSA-M 34314;85637;85937 InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1/t13-/m0/s1 C13790 cpd09613 MNXM31349 6R,7S-Epoxy-octadecanoate 6R,7S-Epoxy-octadecanoate C18H33O3 297 ModelSEED -1 1 0 null 0 -76.59 2.22912 null null null CCCCCCCCCCC[C@@H]1O[C@@H]1CCCCC(=O)[O-] PVMIAUUBHIBDJY-DLBZAZTESA-M 34004 InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-17(21-16)14-11-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/p-1/t16-,17+/m0/s1 C13791 cpd09614 MNXM35229 2-Methoxy-5Z-hexadecenoate 2-Methoxy-5Z-hexadecenoate C17H31O3 283 ModelSEED -1 1 0 null 0 -65.1 1.19027 null null null CCCCCCCCCC/C=C\CC[CH](C(=O)[O-])OC IZQFBIOUXQEERU-SEYXRHQNSA-M 34293 InChI=1S/C17H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h12-13,16H,3-11,14-15H2,1-2H3,(H,18,19)/p-1/b13-12- C13792 cpd09615 MNXM31005 3-Bromo-2Z-heptenoate 3-Bromo-2Z-heptenoate C7H10BrO2 206 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C=C(/CCCC)\Br ZWQSWMXYEPWSRT-WAYWQWQTSA-M 34329 InChI=1S/C7H11BrO2/c1-2-3-4-6(8)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)/p-1/b6-5- C13793 cpd09616 MNXM77017 Pitrazepin Pitrazepin C19H19N5 317 ModelSEED 0 1 0 null 0 157.89 3.59628 null null null [NH2+]1CCN(CC1)c1nnc2n1c1ccccc1Cc1c2cccc1 GXFWOMYQHNODFA-UHFFFAOYSA-O 34926 InChI=1S/C19H19N5/c1-3-7-16-14(5-1)13-15-6-2-4-8-17(15)24-18(16)21-22-19(24)23-11-9-20-10-12-23/h1-8,20H,9-13H2/p+1 C13794 cpd09617 MNXM35868 2S-Amino-tridecanoate 2S-Amino-tridecanoate C13H27NO2 229 ModelSEED 0 1 0 null 0 -71.72 0.925695 null null null CCCCCCCCCCC[C@@H](C(=O)[O-])[NH3+] JZXHUPALAOUFMA-LBPRGKRZSA-N 34313 InChI=1S/C13H27NO2/c1-2-3-4-5-6-7-8-9-10-11-12(14)13(15)16/h12H,2-11,14H2,1H3,(H,15,16)/t12-/m0/s1 C13795 cpd09618 MNXM82682 SR95531 SR95531 C15H16N3O3 286 ModelSEED -1 1 0 null 0 -22.05 3.69779 null null null COc1ccc(cc1)c1ccc(=N)n(n1)CCCC(=O)[O-] ACVGNKYJVGNLIL-UHFFFAOYSA-M 34968 InChI=1S/C15H17N3O3/c1-21-12-6-4-11(5-7-12)13-8-9-14(16)18(17-13)10-2-3-15(19)20/h4-9,16H,2-3,10H2,1H3,(H,19,20)/p-1 C13796 cpd09619 MNXM81144 RU 5135 RU 5135 C18H29N2O2 305 ModelSEED 1 1 0 null 0 -31.07 7.13723 null null null O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC(=[NH2+])N2)C)C LLAKESJIQFAQJA-PLCDLCHKSA-O 34944 InChI=1S/C18H28N2O2/c1-17-6-5-11(21)7-10(17)3-4-12-13-8-15(19)20-18(13,2)9-14(22)16(12)17/h10-13,16,21H,3-9H2,1-2H3,(H2,19,20)/p+1/t10-,11+,12+,13+,16-,17+,18+/m1/s1 C13797 cpd09620 MNXM39255 8-(5-Hexyl-furan-2-yl)-octanoate 8-(5-Hexyl-furan-2-yl)-octanoate C18H29O3 293 ModelSEED -1 1 0 null 0 -65.54 1.71183 null null null CCCCCCc1ccc(o1)CCCCCCCC(=O)[O-] SZNVIDWMWMWUCY-UHFFFAOYSA-M 34491 InChI=1S/C18H30O3/c1-2-3-4-8-11-16-14-15-17(21-16)12-9-6-5-7-10-13-18(19)20/h14-15H,2-13H2,1H3,(H,19,20)/p-1 C13798 cpd09621 MNXM30115 (+)-Hydrastine (+)-Hydrastine C21H21NO6 383 ModelSEED 0 1 0 null 0 -87.54 4.44963 null null null COc1c(OC)ccc2c1C(=O)O[C@H]2[C@H]1[NH+](C)CCc2c1cc1OCOc1c2 JZUTXVTYJDCMDU-RBUKOAKNSA-O 33990 InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/p+1/t18-,19+/m0/s1 C13799 cpd09622 MNXM723239 10-Nitro-9Z,12Z-octadecadienoate 10-Nitro-9Z,12Z-octadecadienoate C18H30NO4 324 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C(=C\CCCCCCCC(=O)[O-])/N(=O)=O LELVHAQTWXTCLY-XYWKCAQWSA-M HMDB05049 34125 InChI=1S/C18H31NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h8,11,15H,2-7,9-10,12-14,16H2,1H3,(H,20,21)/p-1/b11-8-,17-15+ C13800 cpd09623 MNXM78292 Prostaglandin D3 Prostaglandin D3 C20H29O5 349 ModelSEED -1 1 0 null 0 -90.55 1.75018 null null null CC/C=C\C[C@@H](/C=C/[C@H]1C(=O)C[C@@H]([C@@H]1C/C=C\CCCC(=O)[O-])O)O ANOICLBSJIMQTA-WXGBOJPQSA-M HMDB03034 132149;34939 InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-,13-12+/t15-,16+,17+,18-/m0/s1 C13802 HC02210 cpd09624 MNXM723596 Alphaxolone Alphaxolone C21H32O3 332 ModelSEED 0 1 0 null 0 -73.21 7.12494 null null null O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C DUHUCHOQIDJXAT-OLVMNOGESA-N 34531 InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/m0/s1 C13803 cpd09625 MNXM65631 ORG 20599 ORG 20599 C25H40ClNO3 437 ModelSEED 0 1 0 null 0 -46.48 7.56091 null null null ClCC(=O)[CH]1CC[CH]2[C@]1(C)CC[CH]1[CH]2CC[C@@H]2[C@]1(C)C[C@@H]([C@H](C2)O)[NH+]1CCOCC1 NZFNABGZEQPYBX-NZVKSUHHSA-O 34899 InChI=1S/C25H40ClNO3/c1-24-8-7-19-17(18(24)5-6-20(24)23(29)15-26)4-3-16-13-22(28)21(14-25(16,19)2)27-9-11-30-12-10-27/h16-22,28H,3-15H2,1-2H3/p+1/t16-,17?,18?,19?,20?,21-,22-,24-,25-/m0/s1 C13804 cpd09626 MNXM63678 N-Butyl-beta-carboline-3-carboxylate N-Butyl-beta-carboline-3-carboxylate C16H16N2O2 268 ModelSEED 0 1 0 null 0 26.09 2.61404 null null null CCCCOC(=O)c1ncc2c(c1)c1ccccc1[nH]2 WGNGIELOOKACSB-UHFFFAOYSA-N 34867 InChI=1S/C16H16N2O2/c1-2-3-8-20-16(19)14-9-12-11-6-4-5-7-13(11)18-15(12)10-17-14/h4-7,9-10,18H,2-3,8H2,1H3 C13805 cpd09627 MNXM75046 Philanthotoxin 343 Philanthotoxin 343 C23H44N5O3 438 ModelSEED 3 1 0 null 0 -44.14 2.64987 null null null CCCC(=O)N[C@H](C(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+])Cc1ccc(cc1)O DTWANULJDRVTFI-NRFANRHFSA-Q 34920 InChI=1S/C23H41N5O3/c1-2-7-22(30)28-21(18-19-8-10-20(29)11-9-19)23(31)27-17-6-16-26-14-4-3-13-25-15-5-12-24/h8-11,21,25-26,29H,2-7,12-18,24H2,1H3,(H,27,31)(H,28,30)/p+3/t21-/m0/s1 C13806 cpd09628 MNXM60032 LGE2 LGE2 C20H31O5 351 ModelSEED -1 1 0 null 0 -111.3 1.3327 null null null CCCCC[C@@H](/C=C/[C@H]([C@H](C(=O)C)C/C=C\CCCC(=O)[O-])C=O)O WJWAORNTZNRHBP-QNUMDXCLSA-M HMDB02363 34821 InChI=1S/C20H32O5/c1-3-4-7-10-18(23)14-13-17(15-21)19(16(2)22)11-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/p-1/b8-5-,14-13+/t17-,18-,19-/m0/s1 C13807 cpd09629 MNXM60030 LGD2 LGD2 C20H31O5 351 ModelSEED -1 1 0 null 0 -111.3 1.3327 null null null CCCCC[C@@H](/C=C/[C@H]([C@@H](C/C=C\CCCC(=O)[O-])C=O)C(=O)C)O MLLWPVVMXGUOHD-QNUMDXCLSA-M HMDB02400 34820 InChI=1S/C20H32O5/c1-3-4-7-11-18(23)13-14-19(16(2)22)17(15-21)10-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/p-1/b8-5-,14-13+/t17-,18-,19-/m0/s1 C13808 cpd09630 MNXM39341 8-Isoprostane 8-Isoprostane C20H33O5 353 ModelSEED -1 1 0 null 0 -119.47 1.55833 null null null CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@@H]([C@H]1C/C=C\CCCC(=O)[O-])O)O PXGPLTODNUVGFL-NAPLMKITSA-M HMDB05083 34505;77768 InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 C13809 cpd09631 MNXM47189 Clavulone I Clavulone I C25H34O7 446 ModelSEED 0 1 0 null 0 -141.91 3.04117 null null null CCCCC/C=C\C[C@@]1(C=CC(=O)/C/1=C/C=C\[C@H](OC(=O)C)CCC(=O)OC)OC(=O)C QXSYLWTUKSQQCP-NTJQXXRSSA-N 34642 InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11-,22-13-/t21-,25-/m0/s1 C13810 cpd09632 MNXM47190 Clavulone II Clavulone II C25H34O7 446 ModelSEED 0 1 0 null 0 -141.91 3.04117 null null null CCCCC/C=C\C[C@@]1(C=CC(=O)/C/1=C/C=C/[C@H](OC(=O)C)CCC(=O)OC)OC(=O)C QXSYLWTUKSQQCP-VZCZYXORSA-N 34643 InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11+,22-13-/t21-,25-/m0/s1 C13812 cpd09633 MNXM47191 Clavulone III Clavulone III C25H34O7 446 ModelSEED 0 1 0 null 0 -141.91 3.04117 null null null CCCCC/C=C\C[C@@]1(C=CC(=O)/C/1=C\C=C\[C@H](OC(=O)C)CCC(=O)OC)OC(=O)C QXSYLWTUKSQQCP-XJHMFZNOSA-N 34644 InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11+,22-13+/t21-,25-/m0/s1 C13813 cpd09634 MNXM47192 Clavulone IV Clavulone IV C25H34O7 446 ModelSEED 0 1 0 null 0 -141.91 3.04117 null null null CCCCC/C=C\C[C@@]1(C=CC(=O)/C/1=C\C=C/[C@H](OC(=O)C)CCC(=O)OC)OC(=O)C QXSYLWTUKSQQCP-FKVRNRQVSA-N 34645 InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11-,22-13+/t21-,25-/m0/s1 C13814 cpd09635 MNXM84001 Tetrapentylammonium Tetrapentylammonium C20H44N 298 ModelSEED 1 1 0 null 0 72.72 2.42661 null null null CCCCC[N+](CCCCC)(CCCCC)CCCCC GJSGYPDDPQRWPK-UHFFFAOYSA-N 35009 InChI=1S/C20H44N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h5-20H2,1-4H3/q+1 C13815 cpd09636 MNXM13629 (9R,13R)-12-Oxo-phytodienoic acid (9R,13R)-12-Oxo-phytodienoic acid C18H27O3 291 ModelSEED -1 1 0 null 0 -51.62 1.2473 null null null CC/C=C\C[C@@H]1[C@H](CCCCCCCC(=O)[O-])C=CC1=O PMTMAFAPLCGXGK-GTOOTHNYSA-M 34005;59427 InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m1/s1 C13816 cpd09637 MNXM39272 8-Br-cGMP 8-Br-cGMP C10H10BrN5O7P 423 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H]2OP(=O)([O-])OC[C@H]2O[C@H]1n1c(Br)nc2c1nc(N)[nH]c2=O YUFCOOWNNHGGOD-UMMCILCDSA-M 64107;64108 InChI=1S/C10H11BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18)/p-1/t2-,4-,5-,8-/m1/s1 C13817 cpd09638 MNXM53062 F4-Neuroprostane (4-series) F4-Neuroprostane (4-series) C22H33O5 377 ModelSEED -1 1 0 null 0 -71.51 2.24134 null null null CC/C=C\C/C=C\C/C=C\C[CH]1[CH](O)C[CH]([CH]1/C=C/[CH](CCC(=O)[O-])O)O XAFFULPVQSAGOV-GSPMAKDWSA-M 34751 InChI=1S/C22H34O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-21,23-25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/p-1/b4-3-,7-6-,10-9-,14-12+ C13818 cpd09639 MNXM53063 F4-Neuroprostane (7-series) F4-Neuroprostane (7-series) C22H33O5 377 ModelSEED -1 1 0 null 0 -71.51 2.24134 null null null CC/C=C\C/C=C\C[CH]1[CH](O)C[CH]([CH]1/C=C/[CH](C/C=C\CCC(=O)[O-])O)O HLOKCEDYFAXGRQ-UGCWMZKCSA-M 34752 InChI=1S/C22H34O5/c1-2-3-4-5-6-9-12-18-19(21(25)16-20(18)24)15-14-17(23)11-8-7-10-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/p-1/b4-3-,8-7-,9-6-,15-14+ C13819 cpd09640 MNXM46628 Chromanol 293B Chromanol 293B C15H20N2O4S 324 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCS(=O)(=O)N([C@@H]1[C@@H](O)C(C)(C)Oc2c1cc(cc2)C#N)C HVSJHHXUORMCGK-UONOGXRCSA-N 34637 InChI=1S/C15H20N2O4S/c1-5-22(19,20)17(4)13-11-8-10(9-16)6-7-12(11)21-15(2,3)14(13)18/h6-8,13-14,18H,5H2,1-4H3/t13-,14+/m0/s1 C13820 cpd09641 MNXM9612 1-Hexadecyl hexadecanoate 1-Hexadecyl hexadecanoate C32H64O2 480 ModelSEED 0 1 0 null 0 -35.62 2.59012 null null null CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC PXDJXZJSCPSGGI-UHFFFAOYSA-N 8848499 75584 InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3 C13821 CPD-14317 cpd09642 MNXM35867 2S,3R-Didecanoyl-docosane-2,3-diol 2S,3R-Didecanoyl-docosane-2,3-diol C42H82O4 650 ModelSEED 0 1 0 null 0 -99.96 3.14762 null null null CCCCCCCCCCCCCCCCCCC[C@H]([C@@H](OC(=O)CCCCCCCCC)C)OC(=O)CCCCCCCCC HUAWYSBBXLTGLE-IOLBBIBUSA-N 34312 InChI=1S/C42H82O4/c1-5-8-11-14-17-18-19-20-21-22-23-24-25-26-29-30-33-36-40(46-42(44)38-35-32-28-16-13-10-7-3)39(4)45-41(43)37-34-31-27-15-12-9-6-2/h39-40H,5-38H2,1-4H3/t39-,40+/m0/s1 C13822 cpd09643 MNXM33160 11-Undecanolactone 11-Undecanolactone C11H20O2 184 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CCCCCCCCCCO1 MVOSYKNQRRHGKX-UHFFFAOYSA-N 34136 InChI=1S/C11H20O2/c12-11-9-7-5-3-1-2-4-6-8-10-13-11/h1-10H2 C13823 cpd09644 MNXM80530 R-L3 R-L3 C25H20FN3O 397 ModelSEED 0 1 0 null 0 67.33 3.85008 null null null O=C1[C@H](N=C(c2c(N1C)cccc2)c1ccccc1F)Cc1c[nH]c2c1cccc2 CGBANSGENFERAT-JOCHJYFZSA-N 34942 InChI=1S/C25H20FN3O/c1-29-23-13-7-4-10-19(23)24(18-9-2-5-11-20(18)26)28-22(25(29)30)14-16-15-27-21-12-6-3-8-17(16)21/h2-13,15,22,27H,14H2,1H3/t22-/m1/s1 C13824 cpd09645 MNXM65169 O-Hexanoyl-adnosine monophosphate O-Hexanoyl-adnosine monophosphate C16H23N5O8P 444 ModelSEED -1 1 0 null 0 -260.62 3.09621 null null null CCCCCC(=O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-] CTEJAJOBMJUFFB-RVXWVPLUSA-M 34897 InChI=1S/C16H24N5O8P/c1-2-3-4-5-10(22)29-30(25,26)27-6-9-12(23)13(24)16(28-9)21-8-20-11-14(17)18-7-19-15(11)21/h7-9,12-13,16,23-24H,2-6H2,1H3,(H,25,26)(H2,17,18,19)/p-1/t9-,12-,13-,16-/m1/s1 C13825 cpd09646 MNXM80728 D-23129 D-23129 C16H18FN3O2 303 ModelSEED 0 1 0 null 0 -40.71 2.5568 null null null CCOC(=O)Nc1ccc(cc1N)NCc1ccc(cc1)F PCOBBVZJEWWZFR-UHFFFAOYSA-N 68584 InChI=1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h3-9,19H,2,10,18H2,1H3,(H,20,21) C13826 cpd09647 MNXM5083 Chloroform Chloroform CHCl3 118 ModelSEED 0 1 0 null 0 -15.9 1.9008 null null null ClC(Cl)Cl HEDRZPFGACZZDS-UHFFFAOYSA-N HMDB29596 35255;23143;34628;85365 InChI=1S/CHCl3/c2-1(3)4/h1H C13827 CPD-843 cpd09648 MNXM31955 8,11,14-Eicosatrienoylethanolamide 8,11,14-Eicosatrienoylethanolamide C22H39NO2 349 ModelSEED 0 1 0 null 0 22.13 2.01636 null null null CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)NCCO ULQWKETUACYZLI-QNEBEIHSSA-N HMDB13625 34488 InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,24H,2-5,8,11,14-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12- C13828 cpd09649 MNXM39018 7,10,13,16-Docosatetraenoylethanolamine 7,10,13,16-Docosatetraenoylethanolamine C24H41NO2 375 ModelSEED 0 1 0 null 0 47.73 2.38862 null null null CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCO FMVHVRYFQIXOAF-DOFZRALJSA-N HMDB13626 34478 InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h6-7,9-10,12-13,15-16,26H,2-5,8,11,14,17-23H2,1H3,(H,25,27)/b7-6-,10-9-,13-12-,16-15- C13829 cpd09650 MNXM44513 BMS 204352 BMS 204352 C16H10ClF4NO2 359 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc(cc1[C@]1(F)C(=O)Nc2c1ccc(c2)C(F)(F)F)Cl ULYONBAOIMCNEH-OAHLLOKOSA-N 34548 InChI=1S/C16H10ClF4NO2/c1-24-13-5-3-9(17)7-11(13)15(18)10-4-2-8(16(19,20)21)6-12(10)22-14(15)23/h2-7H,1H3,(H,22,23)/t15-/m1/s1 C13830 cpd09651 MNXM51463 Dodecanamide Dodecanamide C12H25NO 199 ModelSEED 0 1 0 null 0 -28.11 1.02266 null null null CCCCCCCCCCCC(=O)N ILRSCQWREDREME-UHFFFAOYSA-N 34726 InChI=1S/C12H25NO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H2,13,14) C13831 cpd09652 MNXM31956 4Z,7Z,10Z-Octadecatrienenitrile 4Z,7Z,10Z-Octadecatrienenitrile C18H29N 259 ModelSEED 0 1 0 null 0 98.85 5.20664 null null null CCCCCCC/C=C\C/C=C\C/C=C\CCC#N IZQMXCVZGSWCLH-ORZIMQNZSA-N 34446 InChI=1S/C18H29N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h8-9,11-12,14-15H,2-7,10,13,16-17H2,1H3/b9-8-,12-11-,15-14- C13832 cpd09653 MNXM65006 NS 1619 NS 1619 C15H8F6N2O2 362 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(cc1n1c(=O)[nH]c2c1ccc(c2)C(F)(F)F)C(F)(F)F YLFMCMWKHSDUCT-UHFFFAOYSA-N 34879 InChI=1S/C15H8F6N2O2/c16-14(17,18)7-1-3-10-9(5-7)22-13(25)23(10)11-6-8(15(19,20)21)2-4-12(11)24/h1-6,24H,(H,22,25) C13833 cpd09654 MNXM725808 Tridecane Tridecane C13H28 184 ModelSEED 0 1 0 null 0 14.2 1.31473 null null null CCCCCCCCCCCCC IIYFAKIEWZDVMP-UHFFFAOYSA-N HMDB34284 35998;32901;35025;46104 InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3 C13834 CPD-7949 cpd09655 MNXM65005 NS 1608 NS 1608 C14H10ClF3N2O2 330 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(Nc1cc(Cl)ccc1O)Nc1cccc(c1)C(F)(F)F KRHJDJMOIKRPNN-UHFFFAOYSA-N 34878 InChI=1S/C14H10ClF3N2O2/c15-9-4-5-12(21)11(7-9)20-13(22)19-10-3-1-2-8(6-10)14(16,17)18/h1-7,21H,(H2,19,20,22) C13835 cpd09656 MNXM46213 CGS 7181 CGS 7181 C20H17F3N2O4 406 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOC(=O)c1c([O-])n(c2c1ccc(c2)C(F)(F)F)C(=O)Nc1ccc(cc1)C YMEXYIFTFLKKQK-UHFFFAOYSA-N 34601 InChI=1S/C20H17F3N2O4/c1-3-29-18(27)16-14-9-6-12(20(21,22)23)10-15(14)25(17(16)26)19(28)24-13-7-4-11(2)5-8-13/h4-10,26H,3H2,1-2H3,(H,24,28) C13836 cpd09657 MNXM48943 DHS-I DHS-I C48H75O18 939 ModelSEED -1 1 0 null 0 -554.26 13.4842 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)[O-])O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2=O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O CROUPKILZUPLQA-ITVSDQETSA-M HMDB39331 34668 InChI=1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-26,28-38,40-42,49-50,52-58H,10-20H2,1-8H3,(H,59,60)/p-1/t21-,23-,24+,25+,26+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1 C13837 cpd09658 MNXM59649 Lactobacillic acid Lactobacillic acid C19H35O2 295 ModelSEED -1 1 0 null 0 -36.81 2.05338 null null null CCCCCC[C@H]1C[C@H]1CCCCCCCCCC(=O)[O-] IJKRDVKGCQRKBI-ZWKOTPCHSA-M 34811;61456 InChI=1S/C19H36O2/c1-2-3-4-10-13-17-16-18(17)14-11-8-6-5-7-9-12-15-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)/p-1/t17-,18+/m0/s1 C13838 LACTOBACILLIC_ACID cpd09659 MNXM32779 1-EBIO 1-EBIO C9H10N2O 162 ModelSEED 0 1 0 null 0 0.81 1.74625 null null null CCn1c(=O)[nH]c2c1cccc2 CXUCKELNYMZTRT-UHFFFAOYSA-N 34076 InChI=1S/C9H10N2O/c1-2-11-8-6-4-3-5-7(8)10-9(11)12/h3-6H,2H2,1H3,(H,10,12) C13840 cpd09660 MNXM89456 Zoxazolamine Zoxazolamine C7H5ClN2O 168 ModelSEED 0 1 0 null 0 7.26 1.85139 null null null Clc1ccc2c(c1)nc(o2)N YGCODSQDUUUKIV-UHFFFAOYSA-N 35053 InChI=1S/C7H5ClN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10) C13841 cpd09661 MNXM41586 alpha-Semegma mycolic acid alpha-Semegma mycolic acid C77H149O3 1121 ModelSEED -1 1 0 null 0 39.62 6.06235 null null null CCCCCCCCCCCCCCCCCCCCCC[CH]([CH](CCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC)O)C(=O)[O-] OTBHVUMGIGNBIY-FZQKJBIYSA-M 35061 InChI=1S/C77H150O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-56-58-60-62-64-66-68-70-72-74-76(78)75(77(79)80)73-71-69-67-65-63-61-59-57-55-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,46-47,75-76,78H,3-30,33-45,48-74H2,1-2H3,(H,79,80)/p-1/b32-31-,47-46+ C13842 cpd09662 MNXM33734 17R,18S-Epoxy-5Z,8Z,11Z,14Z-icosatetraenoic acid 17R,18S-Epoxy-5Z,8Z,11Z,14Z-icosatetraenoic acid C20H29O3 317 ModelSEED -1 1 0 null 0 16.09 2.7748 null null null CC[C@@H]1O[C@@H]1C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] GPQVVJQEBXAKBJ-VDTDYMMTSA-M 76634;76953 InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/p-1/b5-3-,8-6-,11-9-,14-12-/t18-,19+/m0/s1 C13843 cpd09663 MNXM48828 DCEBIO DCEBIO C9H8Cl2N2O 230 ModelSEED 0 1 0 null 0 -7.99 2.00957 null null null CCn1c(=O)[nH]c2c1cc(Cl)c(c2)Cl LKHRMULASXZCLG-UHFFFAOYSA-N 34662 InChI=1S/C9H8Cl2N2O/c1-2-13-8-4-6(11)5(10)3-7(8)12-9(13)14/h3-4H,2H2,1H3,(H,12,14) C13844 cpd09664 MNXM32267 1,3-Di-(octadec-9Z-enoyl)-1-cyano-2-methylene-propane-1,3-diol 1,3-Di-(octadec-9Z-enoyl)-1-cyano-2-methylene-propane-1,3-diol C41H71NO4 641 ModelSEED 0 1 0 null 0 -22.57 5.71612 null null null CCCCCCCC/C=C\CCCCCCCC(=O)OCC(=C)[CH](OC(=O)CCCCCCC/C=C\CCCCCCCC)C#N XGMYKLVNSJNGSZ-AUYXYSRISA-N 34057 InChI=1S/C41H71NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(43)45-37-38(3)39(36-42)46-41(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,39H,3-17,22-35,37H2,1-2H3/b20-18-,21-19- C13845 cpd09665 MNXM65298 Stearamide Stearamide C18H37NO 283 ModelSEED 0 1 0 null 0 -18.39 1.49947 null null null CCCCCCCCCCCCCCCCCC(=O)N LYRFLYHAGKPMFH-UHFFFAOYSA-N HMDB34146 34900 InChI=1S/C18H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H2,19,20) C13846 cpd09666 MNXM47755 CP 339818 CP 339818 C21H24N2 304 ModelSEED 0 1 0 null 0 145.95 4.5558 null null null CCCCC/[NH+]=c\1/ccn(c2c1cccc2)Cc1ccccc1 MMGAVKCAGQCFHS-XDOYNYLZSA-O 34602 InChI=1S/C21H24N2/c1-2-3-9-15-22-20-14-16-23(17-18-10-5-4-6-11-18)21-13-8-7-12-19(20)21/h4-8,10-14,16H,2-3,9,15,17H2,1H3/p+1/b22-20- C13847 cpd09667 MNXM88454 UK 78282 UK 78282 C29H35NO2 429 ModelSEED 0 1 0 null 0 97.99 2.78346 null null null COc1ccc(cc1)CCC[NH+]1CC[CH](CC1)CO[CH](c1ccccc1)c1ccccc1 WRTXEGOLODUQIE-UHFFFAOYSA-O 35042 InChI=1S/C29H35NO2/c1-31-28-16-14-24(15-17-28)9-8-20-30-21-18-25(19-22-30)23-32-29(26-10-4-2-5-11-26)27-12-6-3-7-13-27/h2-7,10-17,25,29H,8-9,18-23H2,1H3/p+1 C13848 cpd09668 MNXM47678 Correolide Correolide C40H52O15 772 ModelSEED 0 1 0 null 0 -496.45 16.2168 null null null COC(=O)[C@@]12O[C@@H]1C(=C)C[C@@]1([C@@]2(C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@]2([C@H]1CC[C@@]1([C@@H]2[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@]2([C@H]1C=CC(=O)OC2)[CH](OC(=O)C)C)C)C)O VKDXHXWBOARFPD-IHWRNOMOSA-N 34654 InChI=1S/C40H52O16/c1-18-16-39(48)26-14-15-35(8)25-12-13-27(46)50-17-38(25,19(2)51-20(3)41)31(53-22(5)43)28(52-21(4)42)29(35)36(26,9)32(54-23(6)44)33(55-24(7)45)37(39,10)40(30(18)56-40)34(47)49-11/h12-13,19,25-26,28-33,48H,1,14-17H2,2-11H3/t19?,25-,26+,28-,29-,30+,31-,32+,33-,35-,36-,37+,38+,39+,40-/m0/s1 C13849 cpd09669 MNXM44711 BRL 32872 BRL 32872 C29H35N3O7 537 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(ccc1OC)N(C(=O)c1ccc(cc1)N(=O)=O)CCC[NH+](CCc1ccc(c(c1)OC)OC)C.Cl CMKVOHIRMCFVBJ-UHFFFAOYSA-N 34551 InChI=1S/C29H35N3O7.ClH/c1-30(18-15-21-7-13-25(36-2)27(19-21)38-4)16-6-17-31(24-12-14-26(37-3)28(20-24)39-5)29(33)22-8-10-23(11-9-22)32(34)35;/h7-14,19-20H,6,15-18H2,1-5H3;1H C13851 cpd09670 MNXM82166 BW619C89 BW619C89 C15H16Cl3N5 371 ModelSEED 0 1 0 null 0 122.7 2.94735 null null null Clc1cc(Cl)c(c(c1)c1cnc(nc1N)N1CC[NH+](CC1)C)Cl PDOCBJADCWMDGL-UHFFFAOYSA-P InChI=1S/C15H16Cl3N5/c1-22-2-4-23(5-3-22)15-20-8-11(14(19)21-15)10-6-9(16)7-12(17)13(10)18/h6-8H,2-5H2,1H3,(H2,19,20,21)/p+2 cpd09671 MNXM59243 L 735821 L 735821 C25H19Cl2N3O2 463 ModelSEED 0 1 0 null 0 56.95 3.30844 null null null O=C(N[C@@H]1N=C(c2ccccc2)c2c(N(C1=O)C)cccc2)/C=C/c1ccc(cc1Cl)Cl BYULDQRRUINTAA-SWDTZWKESA-N 34807 InChI=1S/C25H19Cl2N3O2/c1-30-21-10-6-5-9-19(21)23(17-7-3-2-4-8-17)29-24(25(30)32)28-22(31)14-12-16-11-13-18(26)15-20(16)27/h2-15,24H,1H3,(H,28,31)/b14-12+/t24-/m1/s1 C13853 cpd09672 MNXM32766 1-Dodecanoyl-sn-glycerol 1-Dodecanoyl-sn-glycerol C15H30O4 274 ModelSEED 0 1 0 null 0 -137.43 1.17769 null null null CCCCCCCCCCCC(=O)OC[C@H](CO)O ARIWANIATODDMH-AWEZNQCLSA-N 75529;34075 InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3/t14-/m0/s1 C13854 cpd09673 MNXM1167 2-Arachidonoylglycerol 2-Arachidonoylglycerol C23H38O4 378 ModelSEED 0 1 0 null 0 -35.03 2.26606 null null null CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO RCRCTBLIHCHWDZ-DOFZRALJSA-N HMDB04666;HMDB11548 426030 52392;34261;52365 InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15- C13856 C13856 CPD-12600 cpd09674 MNXM32719 1-Arachidonoylglycerol 1-Arachidonoylglycerol C23H38O4 378 ModelSEED 0 1 0 null 0 -35.03 2.26606 null null null CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[CH](CO)O DCPCOKIYJYGMDN-DOFZRALJSA-N 75612 InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15- C13857 cpd09675 MNXM43354 Batyl alcohol Batyl alcohol C21H44O3 344 ModelSEED 0 1 0 null 0 -73.99 1.74589 null null null CCCCCCCCCCCCCCCCCCOC[CH](CO)O OGBUMNBNEWYMNJ-NRFANRHFSA-N HMDB11143 34117;74001 InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3/t21-/m0/s1 C13858 cpd09676 MNXM32935 Chimyl alcohol Chimyl alcohol C19H40O3 316 ModelSEED 0 1 0 null 0 -77.23 1.57896 null null null CCCCCCCCCCCCCCCCOC[CH](CO)O OOWQBDFWEXAXPB-IBGZPJMESA-N 34115;76061 InChI=1S/C19H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21)17-20/h19-21H,2-18H2,1H3/t19-/m0/s1 C13859 cpd09677 MNXM32943 Selachyl alcohol Selachyl alcohol C21H42O3 342 ModelSEED 0 1 0 null 0 -51.63 1.65147 null null null CCCCCCCC/C=C\CCCCCCCCOC[CH](CO)O NRWMBHYHFFGEEC-KTKRTIGZSA-N 34116 InChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h9-10,21-23H,2-8,11-20H2,1H3/b10-9- C13860 cpd09678 MNXM32795 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol C37H70O5 594 ModelSEED 0 1 0 null 0 -120.12 2.82336 null null null CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)CO YEJYLHKQOBOSCP-OZKTZCCCSA-N HMDB07102 75466 InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/b18-17-/t35-/m0/s1 C13861 cpd09679 MNXM32931 1-O-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycerol 1-O-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycerol C37H72O4 580 ModelSEED 0 1 0 null 0 -66.4 2.84144 null null null CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)CO ZDRGKGZHXIWXJD-MEVCPPAWSA-N 77185 InChI=1S/C37H72O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(39)41-36(34-38)35-40-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,36,38H,3-16,18,20-35H2,1-2H3/b19-17-/t36-/m0/s1 C13862 cpd09680 MNXM34414 Archaeol Archaeol C43H88O3 652 ModelSEED 0 1 0 null 0 -39.8 2.86466 null null null OC[C@@H](OCC[CH](CCC[CH](CCC[CH](CCCC(C)C)C)C)C)COCC[CH](CCC[CH](CCC[CH](CCCC(C)C)C)C)C ISDBCJSGCHUHFI-UMZPFTBHSA-N 34227;43603 InChI=1S/C43H88O3/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-45-34-43(33-44)46-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-44H,11-34H2,1-10H3/t37-,38-,39-,40-,41-,42-,43-/m1/s1 C13863 CPD-17762 cpd09681 MNXM32899 1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycerol 1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycerol C35H66O4 550 ModelSEED 0 1 0 null 0 -47.28 2.64351 null null null CCCCCCCCCCCC/C=C\OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)CO JIVLVDABBQIAOL-RDUBIJJSSA-N 34111 InChI=1S/C35H66O4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-35(37)39-34(32-36)33-38-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,29,31,34,36H,3-16,19-28,30,32-33H2,1-2H3/b18-17-,31-29-/t34-/m0/s1 C13864 cpd09682 MNXM32114 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(8-(2E,4Z-decadienoyloxy)- 5,6-octadienoyl)-sn-glycerol 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(8-(2E,4Z-decadienoyloxy)- 5,6-octadienoyl)-sn-glycerol C57H88O8 900 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C=C\C(=O)OCC=C=CCCCC(=O)OC[CH](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC MURVBZHSZNEGRB-PLSBLKJFSA-N 34041 InChI=1S/C57H88O8/c1-4-7-10-13-16-18-20-22-24-26-28-30-33-37-42-47-55(59)63-51-53(65-57(61)49-44-38-34-31-29-27-25-23-21-19-17-14-11-8-5-2)52-64-56(60)48-43-39-35-40-45-50-62-54(58)46-41-36-32-15-12-9-6-3/h7-8,10-11,16-19,22-25,32,35-36,41,45-46,53H,4-6,9,12-15,20-21,26-31,33-34,37-39,42-44,47-52H2,1-3H3/b10-7-,11-8-,18-16-,19-17-,24-22-,25-23-,36-32-,46-41+ C13867 cpd09683 MNXM32765 1-Dodecanoyl-2-hexadecanoyl-3-octadecanoyl-sn-glycerol 1-Dodecanoyl-2-hexadecanoyl-3-octadecanoyl-sn-glycerol C49H94O6 778 ModelSEED 0 1 0 null 0 -163.73 3.91554 null null null CCCCCCCCCCCCCCCCCC(=O)OC[CH](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC HBNALZRPCNRSPZ-YACUFSJGSA-N 34074 InChI=1S/C49H94O6/c1-4-7-10-13-16-19-21-23-24-26-27-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)55-49(52)43-40-37-34-31-28-25-22-20-17-14-11-8-5-2/h46H,4-45H2,1-3H3/t46-/m1/s1 C13869 cpd09684 MNXM13156 Tributyrin Tributyrin C15H26O6 302 ModelSEED 0 1 0 null 0 -218.81 1.49213 null null null CCCC(=O)OC(COC(=O)CCC)COC(=O)CCC UYXTWWCETRIEDR-UHFFFAOYSA-N HMDB31094 35020 InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3 C13870 CPD-13014 cpd09685 MNXM32116 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn- glycerol 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn- glycerol C45H74O10 774 ModelSEED 0 1 0 null 0 -163.56 3.96168 null null null CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[CH](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O QUZHZFAQJATMCA-VLTMIGNISA-N 34042 InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38?,39-,42+,43+,44-,45-/m1/s1 C13871 cpd09686 MNXM45247 Caldarchaeol Caldarchaeol C86H172O6 1300 ModelSEED 0 1 0 null 0 -58.52 5.84788 null null null OC[CH]1OCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC[CH](OCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CC[C@@H](CCC[C@@H](CCC[C@@H](CCC[C@@H](CCOC1)C)C)C)C)C)C)C)C)CO VMHUDYKDOMRJOK-OQSFCRMUSA-N 34606 InChI=1S/C86H172O6/c1-69-29-17-33-73(5)41-25-49-81(13)57-61-89-67-85(65-87)91-63-59-83(15)52-28-44-76(8)36-20-32-72(4)40-24-48-80(12)56-54-78(10)46-22-38-70(2)30-18-34-74(6)42-26-50-82(14)58-62-90-68-86(66-88)92-64-60-84(16)51-27-43-75(7)35-19-31-71(3)39-23-47-79(11)55-53-77(9)45-21-37-69/h69-88H,17-68H2,1-16H3/t69-,70-,71-,72-,73+,74+,75+,76+,77-,78-,79-,80-,81+,82+,83+,84+,85?,86?/m1/s1 C13872 CPD-17763 cpd09687 MNXM54888 Gentiobiosyl-caldarchaeol Gentiobiosyl-caldarchaeol C98H192O16 1624 ModelSEED 0 1 0 null 0 -375.48 6.93064 null null null OC[CH]1OCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC[CH](OCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CC[C@@H](CCC[C@@H](CCC[C@@H](CCC[C@@H](CCOC1)C)C)C)C)C)C)C)C)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O CRTNZTPGZOLYIO-UAVYQUDZSA-N 34773 InChI=1S/C98H192O16/c1-71-29-17-33-75(5)41-25-49-83(13)57-61-107-67-87(65-99)109-63-59-85(15)51-27-43-77(7)35-19-31-73(3)39-23-47-81(11)55-53-80(10)46-22-38-72(2)30-18-34-76(6)42-26-50-84(14)58-62-108-68-88(69-111-97-96(106)94(104)92(102)90(114-97)70-112-98-95(105)93(103)91(101)89(66-100)113-98)110-64-60-86(16)52-28-44-78(8)36-20-32-74(4)40-24-48-82(12)56-54-79(9)45-21-37-71/h71-106H,17-70H2,1-16H3/t71-,72-,73-,74-,75+,76+,77+,78+,79-,80-,81-,82-,83+,84+,85+,86+,87?,88?,89-,90-,91-,92-,93+,94+,95-,96-,97-,98-/m1/s1 C13874 cpd09688 MNXM7970 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine C42H82NO8P 759 ModelSEED 0 1 0 null 0 -258.93 3.6163 null null null CCCCCCCCCCCCCCCC(=O)OC[CH](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-] WTJKGGKOPKCXLL-VYOBOKEXSA-N HMDB07972 73001 InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 C13875 CPD-8157 cpd09689 MNXM32799 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphonocholine 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphonocholine C42H82NO7P 743 ModelSEED 0 1 0 null 0 -232.93 3.59175 null null null CCCCCCCCCCCCCCCC(=O)OC[CH](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(CC[N+](C)(C)C)[O-] FZBQJTJKBOUFOT-MRCUWXFGSA-N 34084 InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)50-40(39-49-51(46,47)37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20- C13876 cpd09690 MNXM32969 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine C39H76NO8P 717 ModelSEED 0 1 0 null 0 -315.63 3.02351 null null null CCCCCCCCCCCCCCCC(=O)OC[CH](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(OCC[NH3+])[O-] FHQVHHIBKUMWTI-OTMQOFQLSA-N HMDB08927;HMDB05320 60286;73007;73124 InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1 C13877 CPD-8283 cpd09691 MNXM32793 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3- phosphonoethanolamine 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3- phosphonoethanolamine C39H76NO7P 701 ModelSEED 0 1 0 null 0 -289.63 2.99411 null null null CCCCCCCCCCCCCCCC(=O)OC[CH](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(CC[NH3+])[O-] ITQDKQBSRNKQCX-ZCXUNETKSA-N 34085 InChI=1S/C39H76NO7P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)47-37(36-46-48(43,44)34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17- C13878 cpd09692 MNXM369317 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine C40H75NO10P 760 ModelSEED -1 1 0 null 0 -395.27 2.9561 null null null CCCCCCCCCCCCCCCC(=O)OC[CH](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-] OIWCYIUQAVBPGV-VCRPNNHXSA-M InChI=1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,36-37H,3-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b18-17-/t36?,37-/m0/s1 C13880 cpd09693 MNXM43229 Ba2+ Ba2+ Ba 137 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [Ba+2] XDFCIPNJCBUZJN-UHFFFAOYSA-N HMDB04142 37136;32593;34552;49494;39125 InChI=1S/Ba/q+2 C13881 BA+2 cpd09694 MNXM94083 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-sn-glycerol 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-sn-glycerol C40H76O10P 747 ModelSEED -1 1 0 null 0 -387.3 3.03924 null null null CCCCCCCCCCCCCCCC(=O)OC[CH](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(OC[CH](CO)O)[O-] PAZGBAOHGQRCBP-ZCXUNETKSA-M InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/p-1/b18-17- C13883 cpd09695 MNXM82680 Sr2+ Sr2+ Sr 88 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [Sr+2] PWYYWQHXAPXYMF-UHFFFAOYSA-N HMDB03642 35104;33514;34982;49891 InChI=1S/Sr/q+2 C13884 CPD-8886 cpd09696 MNXM32791 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-sn-glycerol 3'-phosphate 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-sn-glycerol 3'-phosphate C40H76O13P2 826 ModelSEED -2 1 0 null 0 -599.8 3.03556 null null null CCCCCCCCCCCCCCCC(=O)OC[CH](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(OC[CH](COP(=O)([O-])[O-])O)[O-] BKRKPWQBIFVASS-ZCXUNETKSA-K 34081 InChI=1S/C40H78O13P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(43)53-38(36-52-55(47,48)51-34-37(41)33-50-54(44,45)46)35-49-39(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41H,3-16,19-36H2,1-2H3,(H,47,48)(H2,44,45,46)/p-3/b18-17- C13885 cpd09697 MNXM94082 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-1'-myo- inositol 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-1'-myo- inositol C43H80O13P 835 ModelSEED -1 1 0 null 0 -491.08 3.19747 null null null CCCCCCCCCCCCCCCC(=O)OC[CH](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)[O-] PDLAMJKMOKWLAJ-NSQTWWIKSA-M InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/p-1/b18-17-/t35?,38-,39-,40+,41-,42-,43-/m1/s1 C13888 cpd09698 MNXM66476 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphate 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphate C37H70O8P 673 ModelSEED -1 1 0 null 0 -332.62 2.82502 null null null CCCCCCCCCCCCCCCC(=O)OC[CH](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])[O-] OPVZUEPSMJNLOM-QEJMHMKOSA-L HMDB07859 64839;64844;34078 InChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H2,40,41,42)/p-2/b18-17-/t35-/m1/s1 C13889 cpd09699 MNXM94086 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol 3-diphosphate 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol 3-diphosphate C37H70O11P2 752 ModelSEED -2 1 0 null 0 -540.62 2.82766 null null null CCCCCCCCCCCCCCCC(=O)OC[CH](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(OP(=O)(O)[O-])[O-] KGPOTEGAEDLRDC-ZCXUNETKSA-K InChI=1S/C37H72O11P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)47-35(34-46-50(43,44)48-49(40,41)42)33-45-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H,43,44)(H2,40,41,42)/p-3/b18-17- C13890 cpd09700 MNXM32143 1,2-Didodecanoyl-sn-glycero-3-cytidine-5'-diphosphate 1,2-Didodecanoyl-sn-glycero-3-cytidine-5'-diphosphate C36H63N3O15P2 839 ModelSEED -2 1 0 null 0 -650.56 2.95024 null null null CCCCCCCCCCCC(=O)O[CH](COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)[O-])[O-])COC(=O)CCCCCCCCCCC PTPPKXVNJJIECF-LSSKPTOFSA-L 34046 InChI=1S/C36H65N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-31(40)49-25-28(52-32(41)22-20-18-16-14-12-10-8-6-4-2)26-50-55(45,46)54-56(47,48)51-27-29-33(42)34(43)35(53-29)39-24-23-30(37)38-36(39)44/h23-24,28-29,33-35,42-43H,3-22,25-27H2,1-2H3,(H,45,46)(H,47,48)(H2,37,38,44)/p-2/t28-,29-,33-,34-,35-/m1/s1 C13891 cpd09701 MNXM32787 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-cytidine-5'- diphosphate 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-cytidine-5'- diphosphate C46H81N3O15P2 977 ModelSEED -2 1 0 null 0 -612 3.50263 null null null CCCCCCCCCCCCCCCC(=O)OC[CH](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)[O-])[O-] FPQIENQTTUVFMM-DHTCHAQCSA-L 34077 InChI=1S/C46H83N3O15P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-42(51)62-38(35-59-41(50)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)36-60-65(55,56)64-66(57,58)61-37-39-43(52)44(53)45(63-39)49-34-33-40(47)48-46(49)54/h17-18,33-34,38-39,43-45,52-53H,3-16,19-32,35-37H2,1-2H3,(H,55,56)(H,57,58)(H2,47,48,54)/p-2/b18-17-/t38?,39-,43-,44-,45-/m1/s1 C13892 cpd09702 MNXM32930 1-O-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine 1-O-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine C42H84NO7P 745 ModelSEED 0 1 0 null 0 -205.21 3.63468 null null null CCCCCCCCCCCCCCCCOC[CH](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-] SIEDNCDNGMIKST-IYEJTHTFSA-N 34112;89906;75268 InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,41H,6-19,21,23-40H2,1-5H3/b22-20-/t41-/m1/s1 C13894 cpd09703 MNXM32921 1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3- phosphocholine 1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3- phosphocholine C40H78NO7P 715 ModelSEED 0 1 0 null 0 -186.09 3.46437 null null null CCCCCCCCCCCC/C=C\OC[CH](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-] CDELFBJJHZJURR-JDTLOSAXSA-N 34110 InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-40(42)48-39(38-47-49(43,44)46-36-34-41(3,4)5)37-45-35-32-30-28-26-24-19-17-15-13-11-9-7-2/h20-21,32,35,39H,6-19,22-31,33-34,36-38H2,1-5H3/b21-20-,35-32-/t39-/m1/s1 C13895 cpd09704 MNXM82307 sn-Caldarchaeo-1-phosphoethanolamine sn-Caldarchaeo-1-phosphoethanolamine C88H178NO9P 1423 ModelSEED 0 1 0 null 0 -254.03 6.00122 null null null [NH3+]CCOP(=O)(OC[CH]1OCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC[CH](OCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CC[C@@H](CCC[C@@H](CCC[C@@H](CCC[C@@H](CCOC1)C)C)C)C)C)C)C)C)CO)[O-] 35098 C13896 cpd09705 MNXM82309 sn-Caldito-1-phosphoethanolamine sn-Caldito-1-phosphoethanolamine C94H190NO15P 1603 ModelSEED 0 1 0 null 0 -473.97 6.43826 null null null [NH3+]CCOP(=O)(OC[CH]1COCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCO[CH](COCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CC[C@@H](CCC[C@@H](CCC[C@@H](CCC[C@@H](CCO1)C)C)C)C)C)C)C)C)[CH](C([CH]([CH]([CH](CO)O)O)O)(CO)O)O)[O-] 35099 C13897 cpd09706 MNXM32965 1-Palmitoyl-2-(5-hydroxy-8-oxo-6-octenedioyl)-sn-glycero-3- phosphatidylcholine 1-Palmitoyl-2-(5-hydroxy-8-oxo-6-octenedioyl)-sn-glycero-3- phosphatidylcholine C32H59NO11P 664 ModelSEED -1 1 0 null 0 -394.17 2.93811 null null null CCCCCCCCCCCCCCCC(=O)OC[CH](OC(=O)CCC[CH](/C=C/C(=O)[O-])O)COP(=O)(OCC[N+](C)(C)C)[O-] URBBRAZIPCKXJD-GHVJWSGMSA-M 34119 InChI=1S/C32H60NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31(37)41-26-29(27-43-45(39,40)42-25-24-33(2,3)4)44-32(38)21-18-19-28(34)22-23-30(35)36/h22-23,28-29,34H,5-21,24-27H2,1-4H3,(H-,35,36,39,40)/p-1/b23-22+ C13898 cpd09707 MNXM32967 1-Palmitoyl-2-(5-keto-6-octendioyl)-sn-glycero-3-phosphatidylcholine 1-Palmitoyl-2-(5-keto-6-octendioyl)-sn-glycero-3-phosphatidylcholine C32H57NO11P 662 ModelSEED -1 1 0 null 0 -387.7 2.9583 null null null CCCCCCCCCCCCCCCC(=O)OC[CH](OC(=O)CCCC(=O)/C=C/C(=O)[O-])COP(=O)(OCC[N+](C)(C)C)[O-] PEZXEQJZQAVYCZ-GHVJWSGMSA-M 34121 InChI=1S/C32H58NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31(37)41-26-29(27-43-45(39,40)42-25-24-33(2,3)4)44-32(38)21-18-19-28(34)22-23-30(35)36/h22-23,29H,5-21,24-27H2,1-4H3,(H-,35,36,39,40)/p-1/b23-22+ C13900 cpd09708 MNXM32966 1-Palmitoyl-2-(5-hydroxy-8-oxo-6-octenoyl)-sn-glycero-3- phosphatidylcholine 1-Palmitoyl-2-(5-hydroxy-8-oxo-6-octenoyl)-sn-glycero-3- phosphatidylcholine C32H60NO10P 649 ModelSEED 0 1 0 null 0 -341.47 2.94058 null null null CCCCCCCCCCCCCCCC(=O)OC[CH](OC(=O)CCC[CH](/C=C/C=O)O)COP(=O)(OCC[N+](C)(C)C)[O-] LQATVQHXAXOSAU-XUTLUUPISA-N 34120 InChI=1S/C32H60NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31(36)40-27-30(28-42-44(38,39)41-26-24-33(2,3)4)43-32(37)23-18-20-29(35)21-19-25-34/h19,21,25,29-30,35H,5-18,20,22-24,26-28H2,1-4H3/b21-19+ C13901 cpd09709 MNXM32968 1-Palmitoyl-2-(5-keto-8-oxo-6-octenoyl)-sn-glycero-3- phosphatidylcholine 1-Palmitoyl-2-(5-keto-8-oxo-6-octenoyl)-sn-glycero-3- phosphatidylcholine C32H58NO10P 647 ModelSEED 0 1 0 null 0 -335 2.96077 null null null CCCCCCCCCCCCCCCC(=O)OC[CH](OC(=O)CCCC(=O)/C=C/C=O)COP(=O)(OCC[N+](C)(C)C)[O-] VZSPQCMFLSGTPO-XUTLUUPISA-N 34122 InChI=1S/C32H58NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31(36)40-27-30(28-42-44(38,39)41-26-24-33(2,3)4)43-32(37)23-18-20-29(35)21-19-25-34/h19,21,25,30H,5-18,20,22-24,26-28H2,1-4H3/b21-19+ C13902 cpd09710 MNXM165496 1-O-Hexadecyl-lyso-sn-glycero-3-phosphocholine 1-O-Hexadecyl-lyso-sn-glycero-3-phosphocholine C24H52NO6P 481 ModelSEED 0 1 0 null 0 -216.04 2.66373 null null null CCCCCCCCCCCCCCCCOC[CH](COP(=O)(OCC[N+](C)(C)C)[O-])O VLBPIWYTPAXCFJ-UHFFFAOYSA-N 34114 InChI=1S/C24H52NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h24,26H,5-23H2,1-4H3 C13903 cpd09711 MNXM43289 Balofloxacin Balofloxacin C20H24FN3O4 389 ModelSEED 0 1 0 null 0 -38.56 3.48704 null null null C[NH2+][C@@H]1CCCN(C1)c1c(F)cc2c(c1OC)n(cc(c2=O)C(=O)[O-])C1CC1 MGQLHRYJBWGORO-LLVKDONJSA-N 34553 InChI=1S/C20H24FN3O4/c1-22-11-4-3-7-23(9-11)17-15(21)8-13-16(19(17)28-2)24(12-5-6-12)10-14(18(13)25)20(26)27/h8,10-12,22H,3-7,9H2,1-2H3,(H,26,27)/t11-/m1/s1 C13906 cpd09712 MNXM65514 OM-174 OM-174 C52H98N2O20P2 1132 ModelSEED -2 1 0 null 0 -848.91 4.42148 null null null CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O GOWLTLODGKPXMN-MEKRSRHXSA-J 34898 InChI=1S/C52H100N2O20P2/c1-4-7-10-13-16-19-22-25-28-31-38(56)34-42(57)53-45-48(61)47(60)41(72-52(45)74-76(66,67)68)37-69-51-46(49(62)50(40(36-55)71-51)73-75(63,64)65)54-43(58)35-39(32-29-26-23-20-17-14-11-8-5-2)70-44(59)33-30-27-24-21-18-15-12-9-6-3/h38-41,45-52,55-56,60-62H,4-37H2,1-3H3,(H,53,57)(H,54,58)(H2,63,64,65)(H2,66,67,68)/p-4/t38-,39+,40-,41-,45-,46-,47-,48-,49-,50-,51-,52-/m1/s1 C13907 cpd09713 MNXM4655 Diphosphoryl hexaacyl lipid A Diphosphoryl hexaacyl lipid A C94H176N2O25P2 1794 ModelSEED -2 1 0 null 0 -979.02 7.0295 null null null CCCCCCCCCCCCCC(=O)O[C@@H](CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]2O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O[C@@H]([C@H]1OP(=O)([O-])[O-])CO)CCCCCCCCCCC GZQKNULLWNGMCW-PWQABINMSA-J HMDB13244 134256;134257 InChI=1S/C94H178N2O25P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-84(103)115-78(66-60-54-48-42-35-29-23-17-11-5)72-86(105)119-92-88(96-82(101)71-77(65-59-53-47-41-34-28-22-16-10-4)114-83(102)67-61-55-49-43-36-30-24-18-12-6)93(116-79(73-97)90(92)120-122(107,108)109)113-74-80-89(106)91(118-85(104)70-76(99)64-58-52-46-40-33-27-21-15-9-3)87(94(117-80)121-123(110,111)112)95-81(100)69-75(98)63-57-51-45-39-32-26-20-14-8-2/h75-80,87-94,97-99,106H,7-74H2,1-6H3,(H,95,100)(H,96,101)(H2,107,108,109)(H2,110,111,112)/p-4/t75-,76-,77-,78-,79-,80-,87-,88-,89-,90-,91-,92-,93-,94-/m1/s1 C13908 CPD0-1283;Lipid-A cpd09714 MNXM51188 Diphosphoryl heptaacyl lipid A Diphosphoryl heptaacyl lipid A C110H206N2O26P2 2032 ModelSEED -2 1 0 null 0 -993.79 8.20052 null null null CCCCCCCCCCCCCCCC(=O)O[C@@H](CC(=O)N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)O)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)OC(=O)C[C@H](OC(=O)CCCCCCCCCCCCC)CCCCCCCCCCC)OP(=O)([O-])[O-])OP(=O)([O-])[O-])CCCCCCCCCCC VOXDTCSXQHOYKC-XGEOUJBZSA-J 87048;87242 InChI=1S/C110H208N2O26P2/c1-8-15-22-29-36-43-45-46-48-55-62-68-75-82-98(117)130-91(78-71-64-57-50-39-32-25-18-11-4)85-96(115)111-103-107(135-101(120)84-90(114)77-70-63-56-49-38-31-24-17-10-3)105(122)95(134-110(103)138-140(126,127)128)89-129-109-104(112-97(116)86-92(79-72-65-58-51-40-33-26-19-12-5)131-99(118)81-74-67-60-53-42-35-28-21-14-7)108(106(94(88-113)133-109)137-139(123,124)125)136-102(121)87-93(80-73-66-59-52-41-34-27-20-13-6)132-100(119)83-76-69-61-54-47-44-37-30-23-16-9-2/h90-95,103-110,113-114,122H,8-89H2,1-7H3,(H,111,115)(H,112,116)(H2,123,124,125)(H2,126,127,128)/p-4/t90-,91-,92-,93-,94-,95-,103-,104-,105-,106-,107-,108-,109-,110-/m1/s1 C13909 HEPTA-ACYLATED-LIPID-A cpd09715 MNXM33066 Undecenoic acid Undecenoic acid C11H19O2 183 ModelSEED -1 1 0 null 0 -50.47 0.813385 null null null C=CCCCCCCCCC(=O)[O-] FRPZMMHWLSIFAZ-UHFFFAOYSA-M HMDB33724 35045;83041 InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)/p-1 C13910 cpd09716 MNXM63108 N,N-Dimethylsphing-4-enine N,N-Dimethylsphing-4-enine C20H42NO2 328 ModelSEED 1 1 0 null 0 -21.63 1.78045 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H]([NH+](C)C)CO)O YRXOQXUDKDCXME-YIVRLKKSSA-O HMDB13645 78759 InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/p+1/b17-16+/t19-,20+/m0/s1 C13914 cpd09717 MNXM56348 Hexadecasphinganine Hexadecasphinganine C16H36NO2 274 ModelSEED 1 1 0 null 0 -61.68 1.22891 null null null CCCCCCCCCCCCC[C@H]([C@H](CO)[NH3+])O ZKLREJQHRKUJHD-JKSUJKDBSA-O 71009;71050 InChI=1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)15(17)14-18/h15-16,18-19H,2-14,17H2,1H3/p+1/t15-,16+/m0/s1 C13915 cpd09718 MNXM63264 N-(Tetradecanoyl)-sphing-4-enine N-(Tetradecanoyl)-sphing-4-enine C32H63NO3 509 ModelSEED 0 1 0 null 0 -46.24 2.38237 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCCCCCCCCCC)CO)O ZKRPGPZHULJLKJ-JHRQRACZSA-N HMDB11773 72957 InChI=1S/C32H63NO3/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(35)30(29-34)33-32(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,30-31,34-35H,3-24,26,28-29H2,1-2H3,(H,33,36)/b27-25+/t30-,31+/m0/s1 C13916 cpd09719 MNXM724998 N-(30-(9Z,12Z-octadecadienoyloxy)-tricontanoyl)-sphing-4-enine N-(30-(9Z,12Z-octadecadienoyloxy)-tricontanoyl)-sphing-4-enine C66H125NO5 1011 ModelSEED 0 1 0 null 0 -23.36 5.03873 null null null CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO CJKGLEVYDCRGBX-FQYIUYQHSA-N 34862 InChI=1S/C66H125NO5/c1-3-5-7-9-11-13-15-17-31-36-40-44-48-52-56-60-66(71)72-61-57-53-49-45-41-37-33-30-28-26-24-22-20-18-19-21-23-25-27-29-32-35-39-43-47-51-55-59-65(70)67-63(62-68)64(69)58-54-50-46-42-38-34-16-14-12-10-8-6-4-2/h11,13,17,31,54,58,63-64,68-69H,3-10,12,14-16,18-30,32-53,55-57,59-62H2,1-2H3,(H,67,70)/b13-11-,31-17-,58-54+/t63-,64+/m0/s1 C13918 cpd09720 MNXM62263 Ml4Cer Ml4Cer C45H79N2O23R 1016 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O)O)O 34854 C13920 cpd09721 MNXM57129 II2Xylbeta-Ml4Cer II2Xylbeta-Ml4Cer C50H87N2O27R 1148 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O)O)O 34797 C13921 cpd09722 MNXM42461 Ar4Cer Ar4Cer C47H82N3O23R 1057 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O 34539 C13922 cpd09723 MNXM42462 Ar5Cer Ar5Cer C55H95N4O28R 1260 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O 34540 C13923 cpd09724 MNXM41085 iGb3Cer iGb3Cer C37H66NO18R 813 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O 52570 C13924 cpd09725 MNXM57122 iGb4Cer iGb4Cer C45H79N2O23R 1016 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O)O 35083 C13925 cpd09726 MNXM57124 iGb5Cer iGb5Cer C53H92N3O28R 1219 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O)O)O 35084 C13926 cpd09727 MNXM42576 Argiopin Argiopin C29H56N10O6 640 ModelSEED 4 1 0 null 0 -137.25 3.94135 null null null NC(=O)C[C@@H](C(=O)NCCCCC[NH2+]CCC[NH2+]CCCNC(=O)[C@H](CCCNC(=[NH2+])N)[NH3+])NC(=O)Cc1ccc(cc1O)O FTNICLJXPYLDAH-GOTSBHOMSA-R 34541 InChI=1S/C29H52N10O6/c30-22(7-4-15-38-29(32)33)27(44)36-16-6-13-35-12-5-11-34-10-2-1-3-14-37-28(45)23(19-25(31)42)39-26(43)17-20-8-9-21(40)18-24(20)41/h8-9,18,22-23,34-35,40-41H,1-7,10-17,19,30H2,(H2,31,42)(H,36,44)(H,37,45)(H,39,43)(H4,32,33,38)/p+4/t22-,23-/m0/s1 C13927 cpd09728 MNXM42577 Argiopinin III Argiopinin III C31H57N11O5 663 ModelSEED 4 1 0 null 0 -71.72 4.09774 null null null NC(=O)C[C@@H](C(=O)NCCCCC[NH2+]CCC[NH2+]CCCNC(=O)[C@H](CCCNC(=[NH2+])N)[NH3+])NC(=O)Cc1c[nH]c2c1c(O)ccc2 ONYMEUPDKAAGRV-UPVQGACJSA-R 34542 InChI=1S/C31H53N11O5/c32-22(8-5-16-40-31(34)35)29(46)38-17-7-14-37-13-6-12-36-11-2-1-3-15-39-30(47)24(19-26(33)44)42-27(45)18-21-20-41-23-9-4-10-25(43)28(21)23/h4,9-10,20,22,24,36-37,41,43H,1-3,5-8,11-19,32H2,(H2,33,44)(H,38,46)(H,39,47)(H,42,45)(H4,34,35,40)/p+4/t22-,24-/m0/s1 C13929;C20095 cpd09729 MNXM58557 JSTX-3 JSTX-3 C27H50N7O6 568 ModelSEED 3 1 0 null 0 -147.97 3.36966 null null null [NH3+]CCC[NH2+]CCCC[NH2+]CCC(=O)NCCCCCNC(=O)[C@@H](NC(=O)Cc1ccc(cc1O)O)CC(=O)N SJLRBGDPTALRDM-QFIPXVFZSA-Q 34802 InChI=1S/C27H47N7O6/c28-10-6-13-30-11-4-5-12-31-16-9-25(38)32-14-2-1-3-15-33-27(40)22(19-24(29)37)34-26(39)17-20-7-8-21(35)18-23(20)36/h7-8,18,22,30-31,35-36H,1-6,9-17,19,28H2,(H2,29,37)(H,32,38)(H,33,40)(H,34,39)/p+3/t22-/m0/s1 C13931 cpd09730 MNXM81199 Ruthenium red Ruthenium red H42N14O2Ru3 573 ModelSEED 29 1 0 null 0 10000000 10000000 null null null [Ru][O-2][Ru][O-2][Ru].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].Cl.Cl.Cl.Cl ZXYSDUPLHOJIOR-UHFFFAOYSA-H 34956 InChI=1S/6ClH.14H3N.2O.3Ru/h6*1H;14*1H3;;;;;/q;;;;;;;;;;;;;;;;;;;;;;3*+2/p-6 C13932 cpd09731 MNXM46591 PGL3a PGL3a C63H121N2O21P 1272 ModelSEED 0 1 0 null 0 -647.53 6.08258 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](COP(=O)(OCC[N+](C)(C)C)[O-])[C@@H]([C@@H]([C@H]2O)O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O UNKZFZXETDVKBY-ZOFYPJTFSA-N 34635 InChI=1S/C63H121N2O21P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-51(68)64-46(47(67)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)43-79-61-57(74)55(72)53(70)49(84-61)44-80-62-59(76)56(73)60(86-63-58(75)54(71)52(69)48(42-66)83-63)50(85-62)45-82-87(77,78)81-41-40-65(3,4)5/h36,38,46-50,52-63,66-67,69-76H,6-35,37,39-45H2,1-5H3,(H-,64,68,77,78)/b38-36+/t46-,47+,48+,49+,50+,52+,53-,54-,55-,56+,57+,58-,59+,60-,61+,62+,63+/m0/s1 C13937 cpd09732 MNXM46592 PGL3b PGL3b C63H121N2O21P 1272 ModelSEED 0 1 0 null 0 -647.53 6.08258 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](COP(=O)(OCC[N+](C)(C)C)[O-])[C@@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O NOMMSPDMDKUROE-YIMSBROXSA-N 34636 InChI=1S/C63H121N2O21P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-51(67)64-46(47(66)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)42-79-61-58(74)55(71)52(68)48(84-61)43-80-62-59(75)56(72)53(69)49(85-62)44-81-63-60(76)57(73)54(70)50(86-63)45-83-87(77,78)82-41-40-65(3,4)5/h36,38,46-50,52-63,66,68-76H,6-35,37,39-45H2,1-5H3,(H-,64,67,77,78)/b38-36+/t46-,47+,48+,49+,50+,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,62+,63+/m0/s1 C13938 cpd09733 MNXM95779 Sennoside Sennoside C42H36O20 860 ModelSEED -2 1 0 null 0 -563.82 6.62157 null null null OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c([CH]3[CH]3c4cc(cc(c4C(=O)c4c3cccc4O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)C(=O)[O-])cc(cc2O)C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O IPQVTOJGNYVQEO-JLDSCGAUSA-L 34974 InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/p-2/t23-,24-,25?,26?,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1 C13940 cpd09734 MNXM35396 2-Oxodecanoate 2-Oxodecanoate C10H17O3 185 ModelSEED -1 1 0 null 0 -101.35 0.683977 null null null CCCCCCCCC(=O)C(=O)[O-] JBFDBSZCFDASAE-UHFFFAOYSA-M 34301 InChI=1S/C10H18O3/c1-2-3-4-5-6-7-8-9(11)10(12)13/h2-8H2,1H3,(H,12,13)/p-1 C13945 cpd09735 MNXM35230 2-Methoxy-6Z-hexadecenoate 2-Methoxy-6Z-hexadecenoate C17H31O3 283 ModelSEED -1 1 0 null 0 -65.1 1.19027 null null null CCCCCCCCC/C=C\CCC[CH](C(=O)[O-])OC KGJRSNOTKLROQM-QXMHVHEDSA-M 34294 InChI=1S/C17H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h11-12,16H,3-10,13-15H2,1-2H3,(H,18,19)/p-1/b12-11- C13946 cpd09736 MNXM35239 2-Methoxyhexadecanoate 2-Methoxyhexadecanoate C17H33O3 285 ModelSEED -1 1 0 null 0 -87.46 1.246 null null null CCCCCCCCCCCCCC[CH](C(=O)[O-])OC YNBIUHDYZWCBSF-UHFFFAOYSA-M 34295 InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/p-1 C13947 cpd09737 MNXM33518 16-Fluoropalmitic acid 16-Fluoropalmitic acid C16H30FO2 273 ModelSEED -1 1 0 null 0 10000000 10000000 null null null FCCCCCCCCCCCCCCCC(=O)[O-] PNNLLDRVJFDXNL-UHFFFAOYSA-M 34164 InChI=1S/C16H31FO2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1-15H2,(H,18,19)/p-1 C13948 cpd09738 MNXM39546 9-Chloro-10-hydroxypalmitate 9-Chloro-10-hydroxypalmitate C16H30ClO3 305 ModelSEED -1 1 0 null 0 -108.85 1.26641 null null null CCCCCC[CH]([CH](CCCCCCCC(=O)[O-])Cl)O YTOQELMVXKVDDX-UHFFFAOYSA-M 34508 InChI=1S/C16H31ClO3/c1-2-3-4-9-12-15(18)14(17)11-8-6-5-7-10-13-16(19)20/h14-15,18H,2-13H2,1H3,(H,19,20)/p-1 C13949 cpd09739 MNXM114385 uagnr UDP-N-acetyl-D-galactosaminuronic acid C17H22N3O18P2 618 ModelSEED -3 1 0 null 0 -800.12 3.2124 null null null CC(=O)N[C@H]1[C@H](O[C@@H]([C@@H]([C@@H]1O)O)C(=O)[O-])OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-] DZOGQXKQLXAPND-ALERELDYSA-K 35041 InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-3/t6-,8-,9-,10-,11-,12-,13+,14-,16-/m1/s1 C13952 CPD-15639 cpd09740 MNXM33273 12-Nitro-9Z,12Z-octadecadienoate 12-Nitro-9Z,12Z-octadecadienoate C18H30NO4 324 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCC/C=C(/N(=O)=O)\C/C=C\CCCCCCCC(=O)[O-] ZYFTUIURWQWFKQ-QIAGQCQHSA-M 34150 InChI=1S/C18H31NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,14H,2-8,10-11,13,15-16H2,1H3,(H,20,21)/p-1/b12-9-,17-14+ C13958 cpd09742 MNXM94661 Chloramphenicol sodium succinate Chloramphenicol sodium succinate Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCC(=O)OC[C@H]([C@@H](c1ccc(cc1)N(=O)=O)O)NC(=O)C(Cl)Cl.[Na] RPLOPBHEZLFENN-HTMVYDOJSA-N InChI=1S/C15H16Cl2N2O8.Na/c16-14(17)15(24)18-10(7-27-12(22)6-5-11(20)21)13(23)8-1-3-9(4-2-8)19(25)26;/h1-4,10,13-14,23H,5-7H2,(H,18,24)(H,20,21);/q;+1/t10-,13-;/m1./s1 C13962 cpd09743 MNXM61994 ML-236B ML-236B C23H34O5 390 ModelSEED 0 1 0 null 0 -112.03 2.34617 null null null CC[C@@H](C(=O)O[C@H]1CCC=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)C AJLFOPYRIVGYMJ-INTXDZFKSA-N 34848 InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1 C13963 cpd09744 MNXM156166 Fosfomycin calcium Fosfomycin calcium C3H5O4P 136 ModelSEED -2 1 0 null 0 -221.17 1.9077 null null null [O-]P(=O)([C@H]1O[C@H]1C)O.[Ca+2] YMZJBJPWTXJQMR-LJUKVTEVSA-L 79400 InChI=1S/C3H7O4P.Ca/c1-2-3(7-2)8(4,5)6;/h2-3H,1H3,(H2,4,5,6);/q;+2/p-2/t2-,3+;/m0./s1 C13964 cpd09746 MNXM120186 Carbenicillin sodium Carbenicillin sodium C17H16N2O6S 376 ModelSEED -2 1 0 null 0 -166.55 1.976 null null null O=C([CH](c1ccccc1)C(=O)[O-])N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C.[Na].[Na] RTYJTGSCYUUYAL-YCAHSCEMSA-L 34609 InChI=1S/C17H18N2O6S.2Na/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);;/q;2*+1/p-2/t9?,10-,11+,14-;;/m1../s1 C13967 cpd09747 MNXM120353 Cefamandole sodium Cefamandole sodium Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])CSc1nnnn1C)c1ccccc1.[Na] OJMNTWPPFNMOCJ-CFOLLTDRSA-M 34614 InChI=1S/C18H18N6O5S2.Na/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9;/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29);/q;+1/p-1/t11-,13-,16-;/m1./s1 C13968 cpd09749 MNXM106638 Meticillin sodium Meticillin sodium C17H19N2O6S 379 ModelSEED -1 1 0 null 0 -139.74 2.27406 null null null COc1cccc(c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C)OC.O.[Na] NRZPASQBOYNGHR-HWROMZCQSA-N InChI=1S/C17H20N2O6S.Na.H2O/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4;;/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23);;1H2/q;+1;/t11-,12+,15-;;/m1../s1 cpd09750 MNXM120278 Carfecillin sodium Carfecillin sodium Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C([CH](C(=O)Oc1ccccc1)c1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C.[Na] JXSBZDNBNJTHBJ-JPZUGYNPSA-M 34612 InChI=1S/C23H22N2O6S.Na/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14;/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29);/q;+1/p-1/t15?,16-,17+,20-;/m1./s1 C13976 cpd09751 MNXM161399 Talampicillin hydrochloride Talampicillin hydrochloride C24H23N3O6S 481 ModelSEED 0 1 0 null 0 -108.06 2.76698 null null null O=C([C@@H](c1ccccc1)[NH3+])N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O[CH]1OC(=O)c2c1cccc2)(C)C.Cl PAZSYTCTHYSIAO-WVFSJLEKSA-N 34993 InChI=1S/C24H23N3O6S.ClH/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12;/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28);1H/t15-,16-,17+,20-,23?;/m1./s1 C13978 cpd09752 MNXM126441 Hetacillin potassium Hetacillin potassium C19H22N3O4S 388 ModelSEED -1 1 0 null 0 -67.74 2.31757 null null null [O-]C(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)N1C(=O)[C@H](NC1(C)C)c1ccccc1.[K] QRSPJBLLJXVPDD-XFAPPKAWSA-M 34789 InChI=1S/C19H23N3O4S.K/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10;/h5-9,11-13,16,20H,1-4H3,(H,25,26);/q;+1/p-1/t11-,12-,13+,16-;/m1./s1 C13980 cpd09753 MNXM153495 Ciprofloxacin hydrochloride Ciprofloxacin hydrochloride C17H17FN3O3 330 ModelSEED -1 1 0 null 0 -14.69 3.29381 null null null Fc1cc2c(cc1N1CC[NH2+]CC1)n(cc(c2=O)C(=O)[O-])C1CC1.O.Cl ARPUHYJMCVWYCZ-UHFFFAOYSA-N 59936 InChI=1S/C17H18FN3O3.ClH.H2O/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;;/h7-10,19H,1-6H2,(H,23,24);1H;1H2 C13993 cpd09754 MNXM95845 Sulbactam sodium Sulbactam sodium Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C.[Na] NKZMPZCWBSWAOX-IBTYICNHSA-N InChI=1S/C8H11NO5S.Na/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14;/h5-6H,3H2,1-2H3,(H,11,12);/q;+1/t5-,6+;/m1./s1 C14001 cpd09755 MNXM157430 Lincomycin hydrochloride Lincomycin hydrochloride C18H34N2O6S 406 ModelSEED 0 1 0 null 0 -164.89 2.29333 null null null CCC[C@H]1C[NH+]([C@@H](C1)C(=O)N[C@@H]([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)O)[C@H](O)C)C.O.[Cl-] LFZGYTBWUHCAKF-DCNJEFSFSA-N InChI=1S/C18H34N2O6S.ClH.H2O/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4;;/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25);1H;1H2/t9-,10-,11+,12-,13+,14-,15-,16-,18-;;/m1../s1 C14002 cpd09756 MNXM81097 Ropivacaine hydrochloride Ropivacaine hydrochloride C17H26N2O 274 ModelSEED 0 1 0 null 0 35.39 1.73873 null null null null cpd09758 MNXM103602 Cefotetan sodium Cefotetan sodium C17H15N7O8S4 573 ModelSEED -2 1 0 null 0 -146.01 4.28397 null null null CO[C@@]1(NC(=O)[CH]2S/C(=C(\C(=O)N)/C(=O)[O-])/S2)C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])CSc1nnnn1C.[Na].[Na] InChI=1S/C17H17N7O8S4.Na2/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28;;/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30);;/q;2*+1/b12-6-;;/t13?,15-,17+;;/m1../s1 cpd09759 MNXM154881 Cloxacillin sodium Cloxacillin sodium C19H17ClN3O5S 434 ModelSEED -1 1 0 null 0 -98.37 2.58589 null null null [O-]C(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)c1c(C)onc1c1ccccc1Cl.O.[Na] SCLZRKVZRBKZCR-SLINCCQESA-M 51357 InChI=1S/C19H18ClN3O5S.Na/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23;/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);/q;+1/p-1/t13-,14+,17-;/m1./s1 cpd09760 MNXM153235 FK 037 FK 037 C19H22N8O10S3 618 ModelSEED -2 1 0 null 0 -154.233 8.16771 null null null null LZOLCSVRFKCSEM-ZQCAECPKSA-N 34616 InChI=1S/C19H22N8O6S2.H2O4S/c1-33-24-12(10-8-35-19(21)22-10)15(29)23-13-16(30)27-14(18(31)32)9(7-34-17(13)27)6-25-3-2-11(20)26(25)4-5-28;1-5(2,3)4/h2-3,8,13,17,20,28H,4-7H2,1H3,(H2,21,22)(H,23,29)(H,31,32);(H2,1,2,3,4)/b20-11?,24-12-;/t13-,17-;/m1./s1 CPD0-2612 cpd09761 MNXM155471 Diphenhydramine salicylate Diphenhydramine salicylate C24H26NO4 392 ModelSEED -1 1 0 null 0 40.17 3.89431 null null null [O-]C(=O)c1ccccc1O.C[NH+](CCO[CH](c1ccccc1)c1ccccc1)C RTSZUSOHOIFYSY-UHFFFAOYSA-N 34720 InChI=1S/C17H21NO.C7H6O3/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;8-6-4-2-1-3-5(6)7(9)10/h3-12,17H,13-14H2,1-2H3;1-4,8H,(H,9,10) C14015 cpd09762 MNXM102384 Aerugipen Aerugipen C15H14N2O6S2 382 ModelSEED -2 1 0 null 0 -162.3 2.41173 null null null O=C([C@@H](c1cscc1)C(=O)[O-])N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C.[Na].[Na] InChI=1S/C15H16N2O6S2.Na2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6;;/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);;/q;2*+1/t7-,8-,9+,12-;;/m1../s1 cpd09763 MNXM41881 Aminosalicylate calcium Aminosalicylate calcium C14H12N2O6 304 ModelSEED -2 1 0 null 0 -141.54 2.31276 null null null null cpd09764 MNXM161923 Trimipramine maleate Trimipramine maleate C24H28N2O4 408 ModelSEED -2 1 0 null 0 41.99 4.51577 null null null C[NH+](C[CH](CN1c2ccccc2CCc2c1cccc2)C)C.[O-]C(=O)/C=C\C(=O)[O-] YDGHCKHAXOUQOS-BTJKTKAUSA-N 35030 InChI=1S/C20H26N2.C4H4O4/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22;5-3(6)1-2-4(7)8/h4-11,16H,12-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1- C14029 cpd09765 MNXM160254 Piperacillin Piperacillin C23H26N5O7S 516 ModelSEED -1 1 0 null 0 -153.46 3.02102 null null null CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C)c1ccccc1 IVBHGBMCVLDMKU-GXNBUGAJSA-M HMDB14464 52433;8232;472443;475140;505944 InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/p-1/t13-,14-,15+,20-/m1/s1 C14034 cpd09766 MNXM5399 Vinylidene chloride Vinylidene chloride C2H2Cl2 96 ModelSEED 0 1 0 null 0 8.21 1.02732 null null null ClC(=C)Cl LGXVIGDEPROXKC-UHFFFAOYSA-N 34031 InChI=1S/C2H2Cl2/c1-2(3)4/h1H2 C14039 11-DCE cpd09767 MNXM5417 1-Nitronaphthalene 1-Nitronaphthalene C10H7NO2 173 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1cccc2c1cccc2 RJKGJBPXVHTNJL-UHFFFAOYSA-N HMDB62188 34104 InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H C14040 cpd09768 MNXM62262 ML-236C ML-236C C18H26O3 290 ModelSEED 0 1 0 null 0 -37.79 2.30187 null null null O[C@@H]1C[C@@H](CC[C@H]2[C@@H](C)C=CC3=CCCC[C@H]23)OC(=O)C1 NXIASLUNMKAUTN-WFKFIOEPSA-N 34828 InChI=1S/C18H26O3/c1-12-6-7-13-4-2-3-5-17(13)16(12)9-8-15-10-14(19)11-18(20)21-15/h4,6-7,12,14-17,19H,2-3,5,8-11H2,1H3/t12-,14+,15+,16-,17-/m0/s1 C14043 cpd09769 MNXM4180 C25-Allenic-apo-aldehyde C25-Allenic-apo-aldehyde C25H34O3 382 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C(=C/C=C/C=C(/C=C/C=C(/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O)\C)\C)/C MFDUGTOOXGORRX-ZROAIIAPSA-N 34596 InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23-24(4,5)16-22(27)17-25(23,6)28/h7-14,18,22,27-28H,16-17H2,1-6H3/b8-7+,12-9+,19-10+,20-13+,21-11+/t15?,22-,25+/m0/s1 C14044 CPD1F-4 cpd09770 MNXM4181 C25-Epoxy-apo-aldehyde C25-Epoxy-apo-aldehyde C25H34O3 382 ModelSEED 0 1 0 null 0 31.24 7.17606 null null null O=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)\C)\C)/C CAXVJDRXJFKYQP-LKODNMENSA-N 34597 InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-25-23(4,5)16-22(27)17-24(25,6)28-25/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,24+,25-/m0/s1 C14045 CPD-7280 cpd09771 MNXM155380 9,10-Dihydroergocornine methanesulfonate 9,10-Dihydroergocornine methanesulfonate C32H44N5O8S 658 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)C.O=C([C@H]1C[NH+](C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(O[C@@]2(N(C1=O)[C@@H](C(C)C)C(=O)N1[C@H]2CCC1)O)C(C)C UOOWRCRLTSXSAV-GSZJWLEYSA-N 34502 InChI=1S/C31H41N5O5.CH4O3S/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19;1-5(2,3)4/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37);1H3,(H,2,3,4)/t19-,21-,23-,24+,26+,30-,31+;/m1./s1 C14053 cpd09772 MNXM155371 Dihydro-beta-ergocryptine mesylate Dihydro-beta-ergocryptine mesylate C33H46N5O8S 672 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)C.CC[C@@H]([C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@@](O2)(NC(=O)[C@H]1C[NH+](C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3)C(C)C)O)C YKEUOHBRJUALFI-LWPOTHECSA-N 34704 InChI=1S/C32H43N5O5.CH4O3S/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20;1-5(2,3)4/h7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38);1H3,(H,2,3,4)/t18?,20-,22-,24-,25+,27+,31-,32+;/m1./s1 C14054 cpd09773 MNXM59963 Leucomycin A1 Leucomycin A1 C40H68NO14 786 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=CC[C@H]1C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)[NH+](C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)O)OC(=O)CC(C)C)OC)O)C IEMDOFXTVAPVLX-YWQHLDGFSA-O 34812 InChI=1S/C40H67NO14/c1-22(2)18-30(45)53-38-26(6)51-32(21-40(38,7)48)54-35-25(5)52-39(34(47)33(35)41(8)9)55-36-27(16-17-42)19-23(3)28(43)15-13-11-12-14-24(4)50-31(46)20-29(44)37(36)49-10/h11-13,15,17,22-29,32-39,43-44,47-48H,14,16,18-21H2,1-10H3/p+1/b12-11+,15-13+/t23-,24-,25-,26+,27+,28+,29-,32+,33-,34-,35-,36+,37+,38+,39+,40-/m1/s1 C14056 cpd09774 MNXM59966 Leucomycin A4 Leucomycin A4 C41H68NO15 814 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=CC[C@H]1C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)[NH+](C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)O)OC(=O)CCC)OC)OC(=O)C)C XVTMRUKLMXPAKO-RXUUKHTDSA-O 34814 InChI=1S/C41H67NO15/c1-11-15-31(46)55-39-26(5)52-33(22-41(39,7)49)56-36-25(4)53-40(35(48)34(36)42(8)9)57-37-28(18-19-43)20-23(2)29(45)17-14-12-13-16-24(3)51-32(47)21-30(38(37)50-10)54-27(6)44/h12-14,17,19,23-26,28-30,33-40,45,48-49H,11,15-16,18,20-22H2,1-10H3/p+1/b13-12+,17-14+/t23-,24-,25-,26+,28+,29+,30-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1 C14057 cpd09775 MNXM59967 Leucomycin A5 Leucomycin A5 C39H66NO14 772 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=CC[C@H]1C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)[NH+](C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)O)OC(=O)CCC)OC)O)C JZVYPSLDMXOITF-MJRCUCNNSA-O 34815 InChI=1S/C39H65NO14/c1-10-14-29(44)52-37-25(5)50-31(21-39(37,6)47)53-34-24(4)51-38(33(46)32(34)40(7)8)54-35-26(17-18-41)19-22(2)27(42)16-13-11-12-15-23(3)49-30(45)20-28(43)36(35)48-9/h11-13,16,18,22-28,31-38,42-43,46-47H,10,14-15,17,19-21H2,1-9H3/p+1/b12-11+,16-13+/t22-,23-,24-,25+,26+,27+,28-,31+,32-,33-,34-,35+,36+,37+,38+,39-/m1/s1 C14058 cpd09776 MNXM59968 Leucomycin A6 Leucomycin A6 C40H66NO15 800 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=CC[C@H]1C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)[NH+](C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)O)OC(=O)CC)OC)OC(=O)C)C ABTSKZKCMFRYNP-HUFPKKMTSA-O 34816 InChI=1S/C40H65NO15/c1-11-30(45)54-38-25(5)51-32(21-40(38,7)48)55-35-24(4)52-39(34(47)33(35)41(8)9)56-36-27(17-18-42)19-22(2)28(44)16-14-12-13-15-23(3)50-31(46)20-29(37(36)49-10)53-26(6)43/h12-14,16,18,22-25,27-29,32-39,44,47-48H,11,15,17,19-21H2,1-10H3/p+1/b13-12+,16-14+/t22-,23-,24-,25+,27+,28+,29-,32+,33-,34-,35-,36+,37+,38+,39+,40-/m1/s1 C14059 cpd09777 MNXM59969 Leucomycin A7 Leucomycin A7 C38H64NO14 758 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=CC[C@H]1C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)[NH+](C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)O)OC(=O)CC)OC)O)C CQSPEFZMAFYKML-RQWHEHCQSA-O 34817 InChI=1S/C38H63NO14/c1-10-28(43)51-36-24(5)49-30(20-38(36,6)46)52-33-23(4)50-37(32(45)31(33)39(7)8)53-34-25(16-17-40)18-21(2)26(41)15-13-11-12-14-22(3)48-29(44)19-27(42)35(34)47-9/h11-13,15,17,21-27,30-37,41-42,45-46H,10,14,16,18-20H2,1-9H3/p+1/b12-11+,15-13+/t21-,22-,23-,24+,25+,26+,27-,30+,31-,32-,33-,34+,35+,36+,37+,38-/m1/s1 C14060 cpd09778 MNXM59970 Leucomycin A8 Leucomycin A8 C39H64NO15 786 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=CC[C@H]1C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)[NH+](C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)O)OC(=O)C)OC)OC(=O)C)C ZGKBDJKFINKSNH-FRFMCBNZSA-O 34818 InChI=1S/C39H63NO15/c1-21-18-27(16-17-41)35(36(48-10)29(52-25(5)42)19-30(45)49-22(2)14-12-11-13-15-28(21)44)55-38-33(46)32(40(8)9)34(23(3)51-38)54-31-20-39(7,47)37(24(4)50-31)53-26(6)43/h11-13,15,17,21-24,27-29,31-38,44,46-47H,14,16,18-20H2,1-10H3/p+1/b12-11+,15-13+/t21-,22-,23-,24+,27+,28+,29-,31+,32-,33-,34-,35+,36+,37+,38+,39-/m1/s1 C14061 cpd09779 MNXM59971 Leucomycin A9 Leucomycin A9 C37H62NO14 744 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=CC[C@H]1C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)[NH+](C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)O)OC(=O)C)OC)O)C LOJFCOBMHWVESZ-MXYURFFASA-O 34819 InChI=1S/C37H61NO14/c1-20-17-25(15-16-39)33(34(46-9)27(42)18-28(43)47-21(2)13-11-10-12-14-26(20)41)52-36-31(44)30(38(7)8)32(22(3)49-36)51-29-19-37(6,45)35(23(4)48-29)50-24(5)40/h10-12,14,16,20-23,25-27,29-36,41-42,44-45H,13,15,17-19H2,1-9H3/p+1/b11-10+,14-12+/t20-,21-,22-,23+,25+,26+,27-,29+,30-,31-,32-,33+,34+,35+,36+,37-/m1/s1 C14062 cpd09780 MNXM59964 Leucomycin A13 Leucomycin A13 C41H70NO14 800 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCCCCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1[NH+](C)C)O)O[C@H]1[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]1OC)O)C CUDHGRIZNLIHBG-TYBIZVFLSA-O 34813 InChI=1S/C41H69NO14/c1-10-11-13-18-31(46)54-39-27(5)52-33(23-41(39,6)49)55-36-26(4)53-40(35(48)34(36)42(7)8)56-37-28(19-20-43)21-24(2)29(44)17-15-12-14-16-25(3)51-32(47)22-30(45)38(37)50-9/h12,14-15,17,20,24-30,33-40,44-45,48-49H,10-11,13,16,18-19,21-23H2,1-9H3/p+1/b14-12+,17-15+/t24-,25-,26-,27+,28+,29+,30-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1 C14063 cpd09781 MNXM75233 Phthalocyanine Phthalocyanine C32H18N8 514 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)C1=N/C/2=N\c2[nH]c(c3c2cccc3)/N=c/2\[nH]/c(=N\C3=N/C(=N\1)/c1ccccc31)/c1c2cccc1 IEQIEDJGQAUEQZ-UHFFFAOYSA-N 34921 InChI=1S/C32H18N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16H,(H2,33,34,35,36,37,38,39,40) C14077 cpd09782 MNXM154917 Congo red Congo red C32H22N6O6S2 650 ModelSEED -2 1 0 null 0 -20.883 13.8731 null null null Nc1c(/N=N/c2ccc(cc2)c2ccc(cc2)/N=N/c2cc(c3c(c2N)cccc3)S(=O)(=O)[O-])cc(c2c1cccc2)S(=O)(=O)[O-].[Na].[Na] IQFVPQOLBLOTPF-UHFFFAOYSA-L 34653 InChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2 C14078 cpd09783 MNXM3385 (-)-Catechin (-)-Catechin C15H14O6 290 ModelSEED 0 1 0 null 0 -158.3 2.42596 null null null Oc1cc2O[C@@H](c3ccc(c(c3)O)O)[C@@H](Cc2c(c1)O)O PFTAWBLQPZVEMU-DZGCQCFKSA-N HMDB02780;HMDB37953 15600;10862;18;18443;33992 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 C06562;C14079;C17590 CPD-19097;CPD-1961 cpd09784 MNXM45854 CBS 113A CBS 113A C10H10N2OS 206 ModelSEED 0 1 0 null 0 32.55 1.66468 null null null Cc1ccc(c(c1)O)Nc1nccs1.Cl OAQDENGCTUPZEL-UHFFFAOYSA-N 34598 InChI=1S/C10H10N2OS.ClH/c1-7-2-3-8(9(13)6-7)12-10-11-4-5-14-10;/h2-6,13H,1H3,(H,11,12);1H C14081 cpd09785 MNXM6617 1-Methylnaphthalene 1-Methylnaphthalene C11H10 142 ModelSEED 0 1 0 null 0 41.441 2.29857 null null null Cc1cccc2c1cccc2 QPUYECUOLPXSFR-UHFFFAOYSA-N HMDB32860 50717;19066;34094 InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3 C14082 cpd09786 MNXM7181 cis-1,2-Dihydroxy-1,2-dihydro-8-methylnaphthalene cis-1,2-Dihydroxy-1,2-dihydro-8-methylnaphthalene C11H12O2 176 ModelSEED 0 1 0 null 0 -29.59 1.59192 null null null O[C@H]1C=Cc2c([C@H]1O)c(C)ccc2 DHOOIOZYXOGWHB-ONGXEEELSA-N 23269;35076 InChI=1S/C11H12O2/c1-7-3-2-4-8-5-6-9(12)11(13)10(7)8/h2-6,9,11-13H,1H3/t9-,11-/m0/s1 C14083 cpd09787 MNXM6977 1,2-Dihydroxy-8-methylnaphthalene 1,2-Dihydroxy-8-methylnaphthalene C11H10O2 174 ModelSEED 0 1 0 null 0 -41.199 2.21326 null null null Oc1ccc2c(c1O)c(C)ccc2 KYYXBLAPBDWXFX-UHFFFAOYSA-N 38136;18892;34051 InChI=1S/C11H10O2/c1-7-3-2-4-8-5-6-9(12)11(13)10(7)8/h2-6,12-13H,1H3 C14084 cpd09788 MNXM6726 2-Hydroxy-8-methylchromene-2-carboxylate 2-Hydroxy-8-methylchromene-2-carboxylate C11H9O4 205 ModelSEED -1 1 0 null 0 -110.3 1.81722 null null null Cc1cccc2c1OC(O)(C=C2)C(=O)[O-] NDNLINRFIZVPBU-UHFFFAOYSA-M 34285 InChI=1S/C11H10O4/c1-7-3-2-4-8-5-6-11(14,10(12)13)15-9(7)8/h2-6,14H,1H3,(H,12,13)/p-1 C14085 cpd09789 MNXM723335 2-Hydroxy-3-methylbenzalpyruvate 2-Hydroxy-3-methylbenzalpyruvate C11H9O4 205 ModelSEED -1 1 0 null 0 -99.32 1.27929 null null null [O-]C(=O)C(=O)/C=C/c1cccc(c1O)C DWONKORAGIKGGD-AATRIKPKSA-M 19603;34281 InChI=1S/C11H10O4/c1-7-3-2-4-8(10(7)13)5-6-9(12)11(14)15/h2-6,13H,1H3,(H,14,15)/p-1/b6-5+ C14086 cpd09790 MNXM6827 3-Methylsalicylaldehyde 3-Methylsalicylaldehyde C8H8O2 136 ModelSEED 0 1 0 null 0 -41.46 1.08418 null null null O=Cc1cccc(c1O)C IPPQNXSAJZOTJZ-UHFFFAOYSA-N 20110;34343 InChI=1S/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3 C14087 cpd09791 MNXM6828 3-Methylsalicylate 3-Methylsalicylate C8H7O3 151 ModelSEED -1 1 0 null 0 -94.16 1.07744 null null null [O-]C(=O)c1cccc(c1O)C WHSXTWFYRGOBGO-UHFFFAOYSA-M HMDB02390 20141 InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)/p-1 C14088 CPD-10665 cpd09792 MNXM6494 1-Naphthalenemethanol 1-Naphthalenemethanol C11H10O 158 ModelSEED 0 1 0 null 0 1.531 2.13235 null null null OCc1cccc2c1cccc2 PBLNHHSDYFYZNC-UHFFFAOYSA-N HMDB60322 38137;19054;34092 InChI=1S/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2 C14089 cpd09793 MNXM6043 1-Naphthaldehyde 1-Naphthaldehyde C11H8O 156 ModelSEED 0 1 0 null 0 9.461 2.14658 null null null O=Cc1cccc2c1cccc2 SQAINHDHICKHLX-UHFFFAOYSA-N HMDB60325 52367;19071;34095 InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H C14090 CPD-7614 cpd09794 MNXM6044 1-Naphthoic acid 1-Naphthoic acid C11H7O2 171 ModelSEED -1 1 0 null 0 -43.239 2.14319 null null null [O-]C(=O)c1cccc2c1cccc2 LNETULKMXZVUST-UHFFFAOYSA-M 36298;19072;30901;36466;19073;34096 InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)/p-1 C14091 CPD-7615 cpd09795 MNXM46902 cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene C11H9O4 205 ModelSEED -1 1 0 null 0 -110.59 1.61005 null null null O[C@H]1C=Cc2c([C@H]1O)c(ccc2)C(=O)[O-] ZSELXDLKMICUKK-WPRPVWTQSA-M 23268;35075 InChI=1S/C11H10O4/c12-8-5-4-6-2-1-3-7(11(14)15)9(6)10(8)13/h1-5,8,10,12-13H,(H,14,15)/p-1/t8-,10-/m0/s1 C14092 cpd09796 MNXM32154 1,2-Dihydroxy-8-carboxynaphthalene 1,2-Dihydroxy-8-carboxynaphthalene C11H7O4 203 ModelSEED -1 1 0 null 0 -122.199 2.22633 null null null [O-]C(=O)c1cccc2c1c(O)c(cc2)O UACHLBCIWAPMNM-UHFFFAOYSA-M 18891;34050 InChI=1S/C11H8O4/c12-8-5-4-6-2-1-3-7(11(14)15)9(6)10(8)13/h1-5,12-13H,(H,14,15)/p-1 C14093 cpd09797 MNXM6696 2-Carboxy-2-hydroxy-8-carboxychromene 2-Carboxy-2-hydroxy-8-carboxychromene C11H6O6 234 ModelSEED -2 1 0 null 0 -191.3 1.83983 null null null [O-]C(=O)c1cccc2c1OC(O)(C=C2)C(=O)[O-] QTUUVCOZQOTVCR-UHFFFAOYSA-L 34265 InChI=1S/C11H8O6/c12-9(13)7-3-1-2-6-4-5-11(16,10(14)15)17-8(6)7/h1-5,16H,(H,12,13)(H,14,15)/p-2 C14094 cpd09798 MNXM6710 2-Hydroxy-3-carboxybenzalpyruvate 2-Hydroxy-3-carboxybenzalpyruvate C11H6O6 234 ModelSEED -2 1 0 null 0 -180.32 1.35442 null null null O=C(C(=O)[O-])/C=C/c1cccc(c1O)C(=O)[O-] NCSHNHYNPKPIAU-SNAWJCMRSA-L 19602 InChI=1S/C11H8O6/c12-8(11(16)17)5-4-6-2-1-3-7(9(6)13)10(14)15/h1-5,13H,(H,14,15)(H,16,17)/p-2/b5-4+ C14095 cpd09799 MNXM6799 3-Formylsalicylic acid 3-Formylsalicylic acid C8H5O4 165 ModelSEED -1 1 0 null 0 -122.46 1.16133 null null null O=Cc1cccc(c1O)C(=O)[O-] YOEUNKPREOJHBW-UHFFFAOYSA-M 34334;20023 InChI=1S/C8H6O4/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-4,10H,(H,11,12)/p-1 C14096 cpd09800 MNXM6730 2-Hydroxyisophthalic acid 2-Hydroxyisophthalic acid C8H4O5 180 ModelSEED -2 1 0 null 0 -175.16 1.16566 null null null [O-]C(=O)c1cccc(c1O)C(=O)[O-] WVDGHGISNBRCAO-UHFFFAOYSA-L 19643;34290 InChI=1S/C8H6O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2 C14097 cpd09801 MNXM5477 2-Methylnaphthalene 2-Methylnaphthalene C11H10 142 ModelSEED 0 1 0 null 0 41.441 2.29857 null null null Cc1ccc2c(c1)cccc2 QIMMUPPBPVKWKM-UHFFFAOYSA-N 50720;19705;34296 InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3 C14098 cpd09802 MNXM4972 2-Naphthaldehyde 2-Naphthaldehyde C11H8O 156 ModelSEED 0 1 0 null 0 9.461 2.14658 null null null O=Cc1ccc2c(c1)cccc2 PJKVFARRVXDXAD-UHFFFAOYSA-N HMDB60349 52368;19721;34298 InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H C14099 cpd09803 MNXM10186 4-Formylsalicylic acid 4-Formylsalicylic acid C8H5O4 165 ModelSEED -1 1 0 null 0 -122.46 1.16133 null null null O=Cc1ccc(c(c1)O)C(=O)[O-] JQSSYLDZHAPSJO-UHFFFAOYSA-M 20367;34404 InChI=1S/C8H6O4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-4,10H,(H,11,12)/p-1 C14100 cpd09804 MNXM4298 2-Naphthoic acid 2-Naphthoic acid C11H7O2 171 ModelSEED -1 1 0 null 0 -43.239 2.14319 null null null [O-]C(=O)c1ccc2c(c1)cccc2 UOBYKYZJUGYBDK-UHFFFAOYSA-M 36106;19725;30900;34299;36107;19724;30902 InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)/p-1 C14101 CPD-15898 cpd09805 MNXM7179 cis-1,2-Dihydroxy-1,2-dihydro-7-methylnaphthalene cis-1,2-Dihydroxy-1,2-dihydro-7-methylnaphthalene C11H12O2 176 ModelSEED 0 1 0 null 0 -29.59 1.59192 null null null Cc1cc2[C@@H](O)[C@@H](O)C=Cc2cc1 ISBMHLUJIIODOL-WDEREUQCSA-N 23267;35074 InChI=1S/C11H12O2/c1-7-2-3-8-4-5-10(12)11(13)9(8)6-7/h2-6,10-13H,1H3/t10-,11+/m0/s1 C14102 cpd09806 MNXM6112 m-Cresotic acid m-Cresotic acid C8H7O3 151 ModelSEED -1 1 0 null 0 -94.16 1.07744 null null null Cc1ccc(c(c1)O)C(=O)[O-] NJESAXZANHETJV-UHFFFAOYSA-M 20450 InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)/p-1 C14103 CPD-8815 cpd09807 MNXM7178 cis-1,2-Dihydroxy-1,2-dihydro-7-hydroxymethylnaphthalene cis-1,2-Dihydroxy-1,2-dihydro-7-hydroxymethylnaphthalene C11H12O3 192 ModelSEED 0 1 0 null 0 -65.82 1.61537 null null null OCc1ccc2c(c1)[C@@H](O)[C@H](C=C2)O DJXXYNWCWKWVDK-WDEREUQCSA-N 23266;35073 InChI=1S/C11H12O3/c12-6-7-1-2-8-3-4-10(13)11(14)9(8)5-7/h1-5,10-14H,6H2/t10-,11+/m0/s1 C14104 cpd09808 MNXM6577 1,2-Dihydroxy-7-hydroxymethylnaphthalene 1,2-Dihydroxy-7-hydroxymethylnaphthalene C11H10O3 190 ModelSEED 0 1 0 null 0 -77.429 2.23019 null null null OCc1ccc2c(c1)c(O)c(cc2)O WJAGQFGIDQJIGK-UHFFFAOYSA-N 18890;34049 InChI=1S/C11H10O3/c12-6-7-1-2-8-3-4-10(13)11(14)9(8)5-7/h1-5,12-14H,6H2 C14105 cpd09809 MNXM35136 2-Hydroxy-7-hydroxymethylchromene-2-carboxylate 2-Hydroxy-7-hydroxymethylchromene-2-carboxylate C11H9O5 221 ModelSEED -1 1 0 null 0 -146.53 1.82914 null null null [O-]C(=O)C1(O)Oc2cc(CO)ccc2C=C1 RAPNWMUVBAAVEA-UHFFFAOYSA-M 19623;34284 InChI=1S/C11H10O5/c12-6-7-1-2-8-3-4-11(15,10(13)14)16-9(8)5-7/h1-5,12,15H,6H2,(H,13,14)/p-1 C14106 cpd09810 MNXM6718 2-Hydroxy-4-hydroxymethylbenzalpyruvate 2-Hydroxy-4-hydroxymethylbenzalpyruvate C11H9O5 221 ModelSEED -1 1 0 null 0 -135.55 1.29616 null null null OCc1ccc(c(c1)O)/C=C/C(=O)C(=O)[O-] OQOCDFNWSBHKBA-ONEGZZNKSA-M 19610;34282 InChI=1S/C11H10O5/c12-6-7-1-2-8(10(14)5-7)3-4-9(13)11(15)16/h1-5,12,14H,6H2,(H,15,16)/p-1/b4-3+ C14107 cpd09811 MNXM6887 4-Hydroxymethylsalicylaldehyde 4-Hydroxymethylsalicylaldehyde C8H8O3 152 ModelSEED 0 1 0 null 0 -77.69 1.10404 null null null OCc1ccc(c(c1)O)C=O OWAQGWDSFNLJGH-UHFFFAOYSA-N 20414;34426 InChI=1S/C8H8O3/c9-4-6-1-2-7(5-10)8(11)3-6/h1-3,5,9,11H,4H2 C14108 cpd09812 MNXM6888 4-Hydroxymethylsalicylate 4-Hydroxymethylsalicylate C8H7O4 167 ModelSEED -1 1 0 null 0 -130.39 1.09742 null null null OCc1ccc(c(c1)O)C(=O)[O-] DSQWHAJLUOQMFI-UHFFFAOYSA-M 20415 InChI=1S/C8H8O4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-3,9-10H,4H2,(H,11,12)/p-1 C14109 cpd09813 MNXM10202 4-Hydroxymethylcatechol 4-Hydroxymethylcatechol C7H8O3 140 ModelSEED 0 1 0 null 0 -87.24 1.10172 null null null OCc1ccc(c(c1)O)O PCYGLFXKCBFGPC-UHFFFAOYSA-N 20412;34425 InChI=1S/C7H8O3/c8-4-5-1-2-6(9)7(10)3-5/h1-3,8-10H,4H2 C14110 cpd09814 MNXM3871 5,6,7,8-Tetrahydro-2-naphthoic acid 5,6,7,8-Tetrahydro-2-naphthoic acid C11H11O2 175 ModelSEED -1 1 0 null 0 -36.65 1.67311 null null null [O-]C(=O)c1ccc2c(c1)CCCC2 RSWXAGBBPCRION-UHFFFAOYSA-M 34447 InChI=1S/C11H12O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H,12,13)/p-1 C14111 cpd09815 MNXM10979 cis-2-Carboxycyclohexyl-acetic acid cis-2-Carboxycyclohexyl-acetic acid C9H12O4 184 ModelSEED -2 1 0 null 0 -142.18 1.10443 null null null [O-]C(=O)C[C@@H]1CCCC[C@@H]1C(=O)[O-] GCGCKIUIBPEAQE-BQBZGAKWSA-L 35078 InChI=1S/C9H14O4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h6-7H,1-5H2,(H,10,11)(H,12,13)/p-2/t6-,7-/m0/s1 C14112 cpd09816 MNXM11305 Decahydro-2-naphthoic acid Decahydro-2-naphthoic acid C11H17O2 181 ModelSEED -1 1 0 null 0 -50.8 2.34004 null null null [O-]C(=O)[CH]1CC[CH]2[CH](C1)CCCC2 MYVFQFVSXKPBEM-UHFFFAOYSA-M 34667 InChI=1S/C11H18O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h8-10H,1-7H2,(H,12,13)/p-1 C14113 cpd09817 MNXM9148 Tetralin Tetralin C10H12 132 ModelSEED 0 1 0 null 0 49.66 1.87638 null null null C1CCc2c(C1)cccc2 CXWXQJXEFPUFDZ-UHFFFAOYSA-N 35008 InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2 C14114 cpd09818 MNXM6742 Naphthyl-2-methyl-succinic acid Naphthyl-2-methyl-succinic acid C15H12O4 256 ModelSEED -2 1 0 null 0 -116.469 2.15101 null null null [O-]C(=O)C[CH](C(=O)[O-])Cc1ccc2c(c1)cccc2 PYGFLAQSMTXFMU-UHFFFAOYSA-L 34883 InChI=1S/C15H14O4/c16-14(17)9-13(15(18)19)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13H,8-9H2,(H,16,17)(H,18,19)/p-2 C14115 cpd09819 MNXM7585 Naphthyl-2-methyl-succinyl-CoA Naphthyl-2-methyl-succinyl-CoA C36H43N7O19P3S 1003 ModelSEED -5 1 0 null 0 -815.549 4.15383 null null null O=C(NCCSC(=O)[CH](Cc1ccc2c(c1)cccc2)CC(=O)[O-])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O BLFNYMNSRZKVBB-OUXQTKLWSA-I 34884 InChI=1S/C36H48N7O19P3S/c1-36(2,30(48)33(49)39-10-9-25(44)38-11-12-66-35(50)23(15-26(45)46)14-20-7-8-21-5-3-4-6-22(21)13-20)17-59-65(56,57)62-64(54,55)58-16-24-29(61-63(51,52)53)28(47)34(60-24)43-19-42-27-31(37)40-18-41-32(27)43/h3-8,13,18-19,23-24,28-30,34,47-48H,9-12,14-17H2,1-2H3,(H,38,44)(H,39,49)(H,45,46)(H,54,55)(H,56,57)(H2,37,40,41)(H2,51,52,53)/p-5/t23?,24-,28-,29-,30?,34-/m1/s1 C14116 cpd09820 MNXM7586 Naphthyl-2-methylene-succinyl-CoA Naphthyl-2-methylene-succinyl-CoA C36H42N7O19P3S 1001 ModelSEED -4 1 0 null 0 -800.119 4.18514 null null null O=C(NCCSC(=O)/C(=C/c1ccc2c(c1)cccc2)/CC(=O)[O-])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O GZNYDKAZGJZRED-QEVJJUAOSA-I 34885 InChI=1S/C36H46N7O19P3S/c1-36(2,30(48)33(49)39-10-9-25(44)38-11-12-66-35(50)23(15-26(45)46)14-20-7-8-21-5-3-4-6-22(21)13-20)17-59-65(56,57)62-64(54,55)58-16-24-29(61-63(51,52)53)28(47)34(60-24)43-19-42-27-31(37)40-18-41-32(27)43/h3-8,13-14,18-19,24,28-30,34,47-48H,9-12,15-17H2,1-2H3,(H,38,44)(H,39,49)(H,45,46)(H,54,55)(H,56,57)(H2,37,40,41)(H2,51,52,53)/p-5/b23-14+/t24-,28-,29-,30?,34-/m1/s1 C14117 cpd09821 MNXM7584 Naphthyl-2-hydroxymethyl-succinyl CoA Naphthyl-2-hydroxymethyl-succinyl CoA C36H44N7O20P3S 1019 ModelSEED -4 1 0 null 0 -853.589 4.16355 null null null O=C(NCCSC(=O)[CH]([CH](c1ccc2c(c1)cccc2)O)CC(=O)[O-])CCNC(=O)[CH](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O RMOYWSYICKVNGV-JRBQSZAISA-I 34882 InChI=1S/C36H48N7O20P3S/c1-36(2,30(49)33(50)39-10-9-24(44)38-11-12-67-35(51)22(14-25(45)46)27(47)21-8-7-19-5-3-4-6-20(19)13-21)16-60-66(57,58)63-65(55,56)59-15-23-29(62-64(52,53)54)28(48)34(61-23)43-18-42-26-31(37)40-17-41-32(26)43/h3-8,13,17-18,22-23,27-30,34,47-49H,9-12,14-16H2,1-2H3,(H,38,44)(H,39,50)(H,45,46)(H,55,56)(H,57,58)(H2,37,40,41)(H2,52,53,54)/p-5/t22?,23-,27?,28-,29-,30?,34-/m1/s1 C14118 cpd09822 MNXM7587 Naphthyl-2-oxomethyl-succinyl-CoA Naphthyl-2-oxomethyl-succinyl-CoA C36H42N7O20P3S 1017 ModelSEED -4 1 0 null 0 -847.119 4.1741 null null null O=C(NCCSC(=O)[CH](C(=O)c1ccc2c(c1)cccc2)CC(=O)[O-])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O GXAPHCAQTPKOBU-NWIMEVMBSA-I 34886 InChI=1S/C36H46N7O20P3S/c1-36(2,30(49)33(50)39-10-9-24(44)38-11-12-67-35(51)22(14-25(45)46)27(47)21-8-7-19-5-3-4-6-20(19)13-21)16-60-66(57,58)63-65(55,56)59-15-23-29(62-64(52,53)54)28(48)34(61-23)43-18-42-26-31(37)40-17-41-32(26)43/h3-8,13,17-18,22-23,28-30,34,48-49H,9-12,14-16H2,1-2H3,(H,38,44)(H,39,50)(H,45,46)(H,55,56)(H,57,58)(H2,37,40,41)(H2,52,53,54)/p-5/t22?,23-,28-,29-,30?,34-/m1/s1 C14119 cpd09823 MNXM6741 2-Naphthoyl-CoA 2-Naphthoyl-CoA C32H39N7O17P3S 918 ModelSEED -3 1 0 null 0 -742.319 4.12475 null null null O=C(NCCSC(=O)c1ccc2c(c1)cccc2)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O DPWZDDZXXDPFNM-YGFBVEKBSA-J 34300 InChI=1S/C32H42N7O17P3S/c1-32(2,26(42)29(43)35-10-9-22(40)34-11-12-60-31(44)20-8-7-18-5-3-4-6-19(18)13-20)15-53-59(50,51)56-58(48,49)52-14-21-25(55-57(45,46)47)24(41)30(54-21)39-17-38-23-27(33)36-16-37-28(23)39/h3-8,13,16-17,21,24-26,30,41-42H,9-12,14-15H2,1-2H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-4/t21-,24-,25-,26+,30-/m1/s1 C14120 CPD-15896 cpd09824 MNXM95692 R207910 R207910 C32H32BrN2O2 556 ModelSEED 1 1 0 null 0 100.161 3.84326 null null null COc1nc2ccc(cc2cc1[C@H]([C@](c1cccc2c1cccc2)(CC[NH+](C)C)O)c1ccccc1)Br QUIJNHUBAXPXFS-XLJNKUFUSA-O 72292;72706 InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/p+1/t30-,32-/m1/s1 cpd09825 MNXM44515 BMS-268770 BMS-268770 C23H31N4O4S2 491 ModelSEED 1 1 0 null 0 -25.23 2.9132 null null null OCC([NH2+]Cc1ccc(cc1)NC(=O)Cc1ncc(s1)SCc1ncc(o1)C(C)(C)C)CO FDWQSLRDIBRKEI-UHFFFAOYSA-O 34550 InChI=1S/C23H30N4O4S2/c1-23(2,3)18-10-25-20(31-18)14-32-21-11-26-22(33-21)27-19(30)8-15-4-6-16(7-5-15)9-24-17(12-28)13-29/h4-7,10-11,17,24,28-29H,8-9,12-14H2,1-3H3,(H,26,27,30)/p+1 C14123 cpd09826 MNXM88539 UR-12947 UR-12947 C26H37N5O5S2 563 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(c1nc(sc1C(=O)NC[C@@H](C(=O)[O-])NS(=O)(=O)c1ccccc1)N1CC[CH](CC1)C1CC[NH2+]CC1)C MEZPFQCSPHLLNE-NRFANRHFSA-N 35043 InChI=1S/C26H37N5O5S2/c1-17(2)22-23(37-26(29-22)31-14-10-19(11-15-31)18-8-12-27-13-9-18)24(32)28-16-21(25(33)34)30-38(35,36)20-6-4-3-5-7-20/h3-7,17-19,21,27,30H,8-16H2,1-2H3,(H,28,32)(H,33,34)/t21-/m0/s1 C14125 cpd09827 MNXM81019 Ro 61-8048 Ro 61-8048 C17H14N3O6S2 420 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1cc(ccc1OC)S(=O)(=O)[N-]c1scc(n1)c1cccc(c1)N(=O)=O OVHKVTFKWLLESA-UHFFFAOYSA-N 34953 InChI=1S/C17H14N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3/q-1 C14126 cpd09828 MNXM95349 MZ-338 MZ-338 C21H31N4O5S 451 ModelSEED 1 1 0 null 0 -75.94 2.77612 null null null COc1cc(O)c(cc1OC)C(=O)Nc1scc(n1)C(=O)NCC[NH+](C(C)C)C(C)C TWHZNAUBXFZMCA-UHFFFAOYSA-N InChI=1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27) cpd09829 MNXM46207 CGH 2466 CGH 2466 C14H9Cl2N3S 321 ModelSEED 0 1 0 null 0 110.64 2.7837 null null null Nc1nc(c(s1)c1ccncc1)c1ccc(c(c1)Cl)Cl BEPGKLOHQTXUHX-UHFFFAOYSA-N 34599 InChI=1S/C14H9Cl2N3S/c15-10-2-1-9(7-11(10)16)12-13(20-14(17)19-12)8-3-5-18-6-4-8/h1-7H,(H2,17,19) C14128 cpd09830 MNXM82686 SSR 125543 SSR 125543 C27H28ClFN2OS 482 ModelSEED 0 1 0 null 0 183.78 6.4401 null null null C#CCN([C@H](c1ccc(c(c1)F)C)CC1CC1)c1sc(c(n1)c1cc(C)c(cc1Cl)OC)C IEAKXXNRGSLYTQ-DEOSSOPVSA-N 34969 InChI=1S/C27H28ClFN2OS/c1-6-11-31(24(13-19-8-9-19)20-10-7-16(2)23(29)14-20)27-30-26(18(4)33-27)21-12-17(3)25(32-5)15-22(21)28/h1,7,10,12,14-15,19,24H,8-9,11,13H2,2-5H3/t24-/m0/s1 C14129 cpd09831 MNXM35447 2-tert-Butylphenol 2-tert-Butylphenol C10H14O 150 ModelSEED 0 1 0 null 0 -11.71 0.962346 null null null Oc1ccccc1C(C)(C)C WJQOZHYUIDYNHM-UHFFFAOYSA-N 34305 InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3 C14130 CPD-14172 cpd09832 MNXM52438 Equol Equol C15H14O3 242 ModelSEED 0 1 0 null 0 -39.5 2.12399 null null null Oc1ccc(cc1)[C@H]1COc2c(C1)ccc(c2)O ADFCQWZHKCXPAJ-GFCCVEGCSA-N HMDB02209 34741 InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1 C14131 CPD-14115 cpd09833 MNXM37692 4-Octylphenol 4-Octylphenol C14H22O 206 ModelSEED 0 1 0 null 0 -0.19 1.0583 null null null CCCCCCCCc1ccc(cc1)O NTDQQZYCCIDJRK-UHFFFAOYSA-N 34432 InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3 C14132 cpd09834 MNXM34334 o,p'-DDE o,p'-DDE C14H8Cl4 316 ModelSEED 0 1 0 null 0 59.88 2.3867 null null null Clc1ccc(cc1)C(=C(Cl)Cl)c1ccccc1Cl ZDYJWDIWLRZXDB-UHFFFAOYSA-N 34211 InChI=1S/C14H8Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8H C14133 cpd09835 MNXM88110 Triphenylethylene Triphenylethylene C20H16 256 ModelSEED 0 1 0 null 0 112.52 2.82147 null null null c1ccc(cc1)/C=C(/c1ccccc1)\c1ccccc1 MKYQPGPNVYRMHI-UHFFFAOYSA-N 35034 InChI=1S/C20H16/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H C14134 cpd09836 MNXM37096 Michler's base Michler's base C17H22N2 254 ModelSEED 0 1 0 null 0 103.06 2.87301 null null null CN(c1ccc(cc1)Cc1ccc(cc1)N(C)C)C JNRLEMMIVRBKJE-UHFFFAOYSA-N 34370 InChI=1S/C17H22N2/c1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4/h5-12H,13H2,1-4H3 C14135 cpd09837 MNXM32001 HPTE HPTE C14H11Cl3O2 316 ModelSEED 0 1 0 null 0 -20.21 1.95099 null null null ClC([CH](c1ccc(cc1)O)c1ccc(cc1)O)(Cl)Cl IUGDILGOLSSKNE-UHFFFAOYSA-N 34025 InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H C14136 cpd09838 MNXM14978 6-Hydroxyflavone 6-Hydroxyflavone C15H10O3 238 ModelSEED 0 1 0 null 0 -29.08 2.16651 null null null Oc1ccc2c(c1)c(=O)cc(o2)c1ccccc1 GPZYYYGYCRFPBU-UHFFFAOYSA-N 34472 InChI=1S/C15H10O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9,16H C14137 CPD-8138 cpd09839 MNXM35444 2-sec-Butylphenol 2-sec-Butylphenol C10H14O 150 ModelSEED 0 1 0 null 0 -8.48 0.899454 null null null CC[CH](c1ccccc1O)C NGFPWHGISWUQOI-UHFFFAOYSA-N 34303 InChI=1S/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3 C14138 CPD-14171 cpd09840 MNXM37729 4-sec-Butylphenol 4-sec-Butylphenol C10H14O 150 ModelSEED 0 1 0 null 0 -8.48 0.899454 null null null CC[CH](c1ccc(cc1)O)C ZUTYZAFDFLLILI-UHFFFAOYSA-N 34442 InChI=1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3 C14139 cpd09841 MNXM725417 2-Phenylbutane 2-Phenylbutane C10H14 134 ModelSEED 0 1 0 null 0 34.68 1.19538 null null null CC[CH](c1ccccc1)C ZJMWRROPUADPEA-UHFFFAOYSA-N 35097 InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3 C14142 cpd09842 MNXM91124 C6:0-CARBOXYCOA Adipyl-CoA C27H40N7O19P3S 891 ModelSEED -4 1 0 null 0 -858.8 3.59699 null null null O=C(NCCSC(=O)CCCCC(=O)[O-])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O SPNAEHGLBRRCGL-BIEWRJSYSA-I HMDB04047 34528;76327 InChI=1S/C27H44N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h13-15,20-22,26,39-40H,3-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/t15-,20-,21-,22+,26-/m1/s1 C14143 cpd09843 MNXM722842 TRANS-23-DEHYDROADIPYL-COA 5-Carboxy-2-pentenoyl-CoA C27H38N7O19P3S 889 ModelSEED -4 1 0 null 0 -837.99 3.59898 null null null O=C(NCCSC(=O)/C=C/CCC(=O)[O-])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O ZFXICKRXPZTFPB-KCQRSJHASA-I HMDB60392 34453;49295;71044;71163 InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/b6-4+/t15-,20-,21-,22+,26-/m1/s1 C14144 TRANS-23-DEHYDROADIPYL-COA cpd09844 MNXM2784 3hadpcoa (3S)-3-Hydroxyadipyl-CoA C27H39N7O20P3S 907 ModelSEED -5 1 0 null 0 -896.84 3.59742 null null null O[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)CCC(=O)[O-] OTEACGAEDCIMBS-NOTSHUFBSA-I HMDB12475;HMDB62352 132183;34002;70990;71038 InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5/t14-,15+,20+,21+,22-,26+/m0/s1 C14145 3hadpcoa 3-HYDROXYADIPYL-COA cpd09845 MNXM6167 alpha-Zeacarotene alpha-Zeacarotene C40H58 538 ModelSEED 0 1 0 null 0 251.85 5.3304 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[CH]1C(=CCCC1(C)C)C)/C)/C)/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C IGABZIVJSNQMPZ-FILYMEKXSA-N HMDB36909 35063 InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27-30,39H,13,15,17,21,26,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+ C14146 CPD-7422 cpd09846 MNXM8478 Cyromazine Cyromazine C6H10N6 166 ModelSEED 0 1 0 null 0 85.84 2.76889 null null null Nc1nc(NC2CC2)[nH+]c(n1)N LVQDKIWDGQRHTE-UHFFFAOYSA-O HMDB29862 30260;21697;23504;34661 InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)/p+1 C14147 CPD-7403 cpd09847 MNXM5841 N-Cyclopropylammeline N-Cyclopropylammeline C6H9N5O 167 ModelSEED 0 1 0 null 0 42.3 2.71181 null null null Nc1nc(NC2CC2)nc(=O)[nH]1 YWSPFJMRXWALBW-UHFFFAOYSA-N 34869;21696 InChI=1S/C6H9N5O/c7-4-9-5(8-3-1-2-3)11-6(12)10-4/h3H,1-2H2,(H4,7,8,9,10,11,12) C14148 CPD-7404 cpd09848 MNXM5840 N-Cyclopropylammelide N-Cyclopropylammelide C6H8N4O2 168 ModelSEED 0 1 0 null 0 -1.24 2.70037 null null null Oc1[nH]c(NC2CC2)nc(=O)n1 BLNVGTGPKHCQME-UHFFFAOYSA-N 21695;34868 InChI=1S/C6H8N4O2/c11-5-8-4(7-3-1-2-3)9-6(12)10-5/h3H,1-2H2,(H3,7,8,9,10,11,12) C14149 CPD-7405 cpd09849 MNXM1918 Cyclopropylamine Cyclopropylamine C3H8N 58 ModelSEED 1 1 0 null 0 19.35 1.66214 null null null [NH3+]C1CC1 HTJDQJBWANPRPF-UHFFFAOYSA-O 2161175 34660 InChI=1S/C3H7N/c4-3-1-2-3/h3H,1-2,4H2/p+1 C14150 CPD-7406 cpd09850 MNXM5121 delta-Tocopherol delta-Tocopherol C27H46O2 402 ModelSEED 0 1 0 null 0 -19.35 2.11165 null null null C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)cc(c2)O)CCC[C@@H](CCCC(C)C)C GZIFEOYASATJEH-VHFRWLAGSA-N HMDB02902 47772;23607;35080 InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1 C14151 dtocophe DELTA-TOCOPHEROL cpd09851 MNXM4488 beta-Tocopherol beta-Tocopherol C28H48O2 416 ModelSEED 0 1 0 null 0 -20.98 2.24563 null null null C[CH](CCC[CH](CCCC(C)C)C)CCC[C@]1(C)CCc2c(O1)c(C)cc(c2C)O WGVKWNUPNGFDFJ-DQCZWYHMSA-N HMDB06335 47771;22855;35069 InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1 C14152 bvite BETA-TOCOPHEROL cpd09852 MNXM10684 alpha-Tocotrienol alpha-Tocotrienol C29H44O2 424 ModelSEED 0 1 0 null 0 42.79 2.6932 null null null C/C(=C\CC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)/CC/C=C(/CCC=C(C)C)\C RZFHLOLGZPDCHJ-XZXLULOTSA-N HMDB06327 33270;35062 InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1 C14153 CPD-15836 cpd09853 MNXM44182 beta-Tocotrienol beta-Tocotrienol C28H42O2 410 ModelSEED 0 1 0 null 0 44.42 2.5317 null null null C/C(=C\CC[C@]1(C)CCc2c(O1)c(C)cc(c2C)O)/CC/C=C(/CCC=C(C)C)\C FGYKUFVNYVMTAM-WAZJVIJMSA-N 33275;35070 InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1 C14154 CPD-15837 cpd09854 MNXM54335 gamma-Tocotrienol gamma-Tocotrienol C28H42O2 410 ModelSEED 0 1 0 null 0 44.42 2.5317 null null null C/C(=C\CC[C@]1(C)CCc2c(O1)c(C)c(c(c2)O)C)/CC/C=C(/CCC=C(C)C)\C OTXNTMVVOOBZCV-WAZJVIJMSA-N HMDB12958 33277;35082 InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1 C14155 CPD-15838 cpd09855 MNXM48991 delta-Tocotrienol delta-Tocotrienol C27H40O2 396 ModelSEED 0 1 0 null 0 46.05 2.41364 null null null C/C(=C\CC[C@]1(C)CCc2c(O1)c(C)cc(c2)O)/CC/C=C(/CCC=C(C)C)\C ODADKLYLWWCHNB-LDYBVBFYSA-N 33276;35081 InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1 C14156 CPD-15839 cpd09856 MNXM82854 Stylisterol A Stylisterol A C28H46O3 430 ModelSEED 0 1 0 null 0 -50.09 9.50579 null null null O[C@H]1CC[C@]2(C(=C[C@@H]([C@@]3([C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[CH](C(C)C)C)C)C)O)O)C1)C BGFRISIFIPOKIE-NSBKTGGPSA-N 34983 InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-27(22,6)14-12-24-26(5)13-11-21(29)15-20(26)16-25(30)28(23,24)31/h7-8,16-19,21-25,29-31H,9-15H2,1-6H3/b8-7+/t18?,19-,21+,22-,23-,24-,25+,26+,27-,28-/m1/s1 C14157 cpd09857 MNXM82855 Stylisterol B Stylisterol B C28H46O4 446 ModelSEED 0 1 0 null 0 -86.32 9.50517 null null null OC[C@]12CC[C@@H](CC1=C[C@@H]([C@@]1([C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[CH](C(C)C)C)C)C)O)O)O SYIBODKBOJFRIS-AZEALQJHSA-N 34984 InChI=1S/C28H46O4/c1-17(2)18(3)6-7-19(4)22-8-9-23-26(22,5)12-11-24-27(16-29)13-10-21(30)14-20(27)15-25(31)28(23,24)32/h6-7,15,17-19,21-25,29-32H,8-14,16H2,1-5H3/b7-6+/t18?,19-,21+,22-,23-,24-,25+,26-,27-,28-/m1/s1 C14158 cpd09858 MNXM82856 Stylisterol C Stylisterol C C28H46O3 430 ModelSEED 0 1 0 null 0 -41.94 6.85735 null null null CC([CH](/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)[C@H](C2=C[C@H](CC[C@]12C)O)O)C)C)C DMGVMSPIKNEWJI-DFSZRRHNSA-N 34985 InChI=1S/C28H46O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-24-22(12-14-27(20,21)5)28(6)13-11-19(29)15-23(28)25(30)26(24)31/h7-8,15-22,24-26,29-31H,9-14H2,1-6H3/b8-7+/t17?,18-,19+,20-,21+,22+,24+,25+,26+,27-,28-/m1/s1 C14159 cpd09859 MNXM55940 Hatomasterol Hatomasterol C28H46O3 430 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@]23[C@](C1)(C2)[C@H](O)[C@H]([C@@H]1[C@@H]3CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[CH](C(C)C)C)C)C)O CREDXYMKNYHUGY-DEEMEZQZSA-N 34782 InChI=1S/C28H46O3/c1-16(2)17(3)6-7-18(4)20-8-9-21-23-22(11-12-26(20,21)5)27-13-10-19(29)14-28(27,15-27)25(31)24(23)30/h6-7,16-25,29-31H,8-15H2,1-5H3/b7-6+/t17?,18-,19+,20-,21+,22+,23+,24+,25-,26-,27+,28-/m1/s1 C14160 cpd09860 MNXM54962 Gibberellin A37 Gibberellin A37 C20H25O5 345 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C=C1C[C@@]23C[C@H]1CC[C@H]3[C@@]13[C@H]([C@@H]2C(=O)[O-])[C@](C)([C@H](CC1)O)C(=O)OC3 QYXZQZMPZUEEML-SQLMURCQSA-M 29596;34775 InChI=1S/C20H26O5/c1-10-7-20-8-11(10)3-4-12(20)19-6-5-13(21)18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/p-1/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1 cpd09861 MNXM525870 Gibberellin A15 Gibberellin A15 C20H25O4 329 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@@H](C5)CC4)CCC[C@]2(C)C(=O)OC3 MXCOJKLBLFWFNI-CXXOJBQZSA-M 133339 InChI=1S/C20H26O4/c1-11-8-20-9-12(11)4-5-13(20)19-7-3-6-18(2,17(23)24-10-19)15(19)14(20)16(21)22/h12-15H,1,3-10H2,2H3,(H,21,22)/p-1/t12-,13+,14-,15-,18-,19-,20+/m1/s1 cpd09862 MNXM74970 Phenyl salicylate Phenyl salicylate C13H10O3 214 ModelSEED 0 1 0 null 0 -53.13 1.6633 null null null O=C(c1ccccc1O)Oc1ccccc1 ZQBAKBUEJOMQEX-UHFFFAOYSA-N HMDB32018 34918 InChI=1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H C14163 cpd09863 MNXM40068 Acetrizoic acid Acetrizoic acid C9H5I3NO3 556 ModelSEED -1 1 0 null 0 -31.02 4.15431 null null null CC(=O)Nc1c(I)cc(c(c1I)C(=O)[O-])I GNOGSFBXBWBTIG-UHFFFAOYSA-M 34521 InChI=1S/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16)/p-1 C14164 cpd09864 MNXM61984 Metrizoic acid Metrizoic acid C12H10I3N2O4 627 ModelSEED -1 1 0 null 0 -54.6 4.49121 null null null CC(=O)Nc1c(I)c(N(C(=O)C)C)c(c(c1I)C(=O)[O-])I GGGDNPWHMNJRFN-UHFFFAOYSA-M 34847 InChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21)/p-1 C14165 cpd09865 MNXM41294 alpha-Eucaine alpha-Eucaine C19H27NO4 333 ModelSEED 0 1 0 null 0 -92.48 2.00301 null null null COC(=O)C1(OC(=O)c2ccccc2)CC(C)(C)[NH+](C(C1)(C)C)C MJMZACWQGQGLBI-UHFFFAOYSA-O 35059 InChI=1S/C19H27NO4/c1-17(2)12-19(16(22)23-6,13-18(3,4)20(17)5)24-15(21)14-10-8-7-9-11-14/h7-11H,12-13H2,1-6H3/p+1 C14166 cpd09866 MNXM44092 beta-Eucaine beta-Eucaine C15H21NO2 247 ModelSEED 0 1 0 null 0 -26.81 1.35454 null null null O=C(c1ccccc1)O[CH]1C[CH](C)[NH2+]C(C1)(C)C ZYHGIAPHLSTGMX-UHFFFAOYSA-O 35068 InChI=1S/C15H21NO2/c1-11-9-13(10-15(2,3)16-11)18-14(17)12-7-5-4-6-8-12/h4-8,11,13,16H,9-10H2,1-3H3/p+1 C14167 cpd09867 MNXM36229 3-(Dimethylamino)propyl benzoate 3-(Dimethylamino)propyl benzoate C12H18NO2 208 ModelSEED 1 1 0 null 0 -32.19 1.52432 null null null O=C(c1ccccc1)OCCC[NH+](C)C HYFRSDYVPRIFOE-UHFFFAOYSA-O 34327 InChI=1S/C12H17NO2/c1-13(2)9-6-10-15-12(14)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3/p+1 C14168 cpd09868 MNXM161293 Stovaine Stovaine C14H22NO2 236 ModelSEED 1 1 0 null 0 -33.99 1.58631 null null null CCC(OC(=O)c1ccccc1)(C[NH+](C)C)C FDMBBCOBEAVDAO-UHFFFAOYSA-O 34981 InChI=1S/C14H21NO2/c1-5-14(2,11-15(3)4)17-13(16)12-9-7-6-8-10-12/h6-10H,5,11H2,1-4H3/p+1 C14169 cpd09869 MNXM66192 p-Aminosalicylic acid methyl ester p-Aminosalicylic acid methyl ester C8H9NO3 167 ModelSEED 0 1 0 null 0 -84.32 1.19842 null null null COC(=O)c1ccc(cc1O)N QQOXBFUTRLDXDP-UHFFFAOYSA-N 35089 InChI=1S/C8H9NO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,10H,9H2,1H3 C14170 cpd09870 MNXM65859 Orthoform Orthoform C8H9NO3 167 ModelSEED 0 1 0 null 0 -84.32 1.19842 null null null COC(=O)c1ccc(c(c1)N)O VNQABZCSYCTZMS-UHFFFAOYSA-N 34904 InChI=1S/C8H9NO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,9H2,1H3 C14171 cpd09871 MNXM56492 Hexylcaine Hexylcaine C16H24NO2 262 ModelSEED 1 1 0 null 0 -15.51 1.80628 null null null C[CH](C[NH2+]C1CCCCC1)OC(=O)c1ccccc1 DKLKMKYDWHYZTD-UHFFFAOYSA-O HMDB14616 34791 InChI=1S/C16H23NO2/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3/p+1 C14172 cpd09872 MNXM76940 Metycaine Metycaine C16H23NO2 261 ModelSEED 0 1 0 null 0 -4.38 1.52398 null null null O=C(c1ccccc1)OCCC[NH+]1CCCC[CH]1C YQKAVWCGQQXBGW-UHFFFAOYSA-O 34925 InChI=1S/C16H23NO2/c1-14-8-5-6-11-17(14)12-7-13-19-16(18)15-9-3-2-4-10-15/h2-4,9-10,14H,5-8,11-13H2,1H3/p+1 C14173 cpd09873 MNXM40825 Allocain-S Allocain-S C20H26NO2 312 ModelSEED 1 1 0 null 0 4.3 2.06016 null null null CC[NH+]([CH]([CH](c1ccccc1)OC(=O)c1ccccc1)C)CC YOGZOJPVXCHKKZ-UHFFFAOYSA-O 34530 InChI=1S/C20H25NO2/c1-4-21(5-2)16(3)19(17-12-8-6-9-13-17)23-20(22)18-14-10-7-11-15-18/h6-16,19H,4-5H2,1-3H3/p+1 C14174 cpd09874 MNXM50598 Diethyl phthalate Diethyl phthalate C12H14O4 222 ModelSEED 0 1 0 null 0 -124.14 1.31742 null null null CCOC(=O)c1ccccc1C(=O)OCC FLKPEMZONWLCSK-UHFFFAOYSA-N 34698 InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 C14175 cpd09875 MNXM46339 Chlordane Chlordane C10H6Cl8 406 ModelSEED 0 1 0 null 0 -22.97 9.77149 null null null Cl[CH]1C[CH]2[CH]([CH]1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl BIWJNBZANLAXMG-UHFFFAOYSA-N 34623 InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2 C14176 cpd09876 MNXM4640 Lombricine Lombricine C6H15N4O6P 270 ModelSEED 0 1 0 null 0 -307.77 1.62305 null null null [O-]C(=O)[C@H](COP(=O)(OCCNC(=[NH2+])N)[O-])[NH3+] GSDBGCKBBJVPNC-BYPYZUCNSA-N 16585;14526;25071;6516;25072;57825 InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1 C14177 CPD-19126 cpd09877 MNXM4064 N-Phospholombricine N-Phospholombricine C6H14N4O9P2 348 ModelSEED -2 1 0 null 0 -504.31 1.87457 null null null [O-]C(=O)[C@H](COP(=O)(OCCNC(=[NH2+])NP(=O)([O-])[O-])[O-])[NH3+] QOYUHKALUMVCHB-BYPYZUCNSA-L 18039;12613;21781;58356 InChI=1S/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/p-2/t4-/m0/s1 C14178 N-PHOSPHOLOMBRICINE cpd09878 MNXM1949 sula Sulfoacetate C2H2O5S 138 ModelSEED -2 1 0 null 0 -205.232 0.750809 null null null [O-]C(=O)CS(=O)(=O)[O-] AGGIJOLULBJGTQ-UHFFFAOYSA-L 50519;34987;49876;58824 InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)/p-2 C14179 sula;sulfac CPD-10246 cpd09879 MNXM1051 hmglut-S S-(Hydroxymethyl)glutathione C11H18N3O7S 336 ModelSEED -1 1 0 null 0 -251.32 1.61631 null null null OCSC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] PIUSLWSYOYFRFR-BQBZGAKWSA-M HMDB04662 5692221 22052;48926;34963;40619;58758 InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-1/t6-,7-/m0/s1 C14180 hmgth S-HYDROXYMETHYLGLUTATHIONE cpd09880 MNXM34902 2-Benzothiazolesulfonamide 2-Benzothiazolesulfonamide C7H6N2O2S2 214 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NS(=O)(=O)c1nc2c(s1)cccc2 SDYMYAFSQACTQP-UHFFFAOYSA-N 34262 InChI=1S/C7H6N2O2S2/c8-13(10,11)7-9-5-3-1-2-4-6(5)12-7/h1-4H,(H2,8,10,11) C14181 cpd09881 MNXM32252 m-Benzenedisulfonamide m-Benzenedisulfonamide C6H8N2O4S2 236 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NS(=O)(=O)c1cccc(c1)S(=O)(=O)N HUYYFHGIHVULSU-UHFFFAOYSA-N 35085 InChI=1S/C6H8N2O4S2/c7-13(9,10)5-2-1-3-6(4-5)14(8,11)12/h1-4H,(H2,7,9,10)(H2,8,11,12) C14182 cpd09882 MNXM47544 ML-236A ML-236A C18H26O4 306 ModelSEED 0 1 0 null 0 -77.63 2.28409 null null null O[C@@H]1C[C@@H](CC[C@H]2[C@@H](C)C=CC3=CCC[C@@H]([C@H]23)O)OC(=O)C1 WWSNTLOVYSRDEL-DZSDEGEFSA-N 34652 InChI=1S/C18H26O4/c1-11-5-6-12-3-2-4-16(20)18(12)15(11)8-7-14-9-13(19)10-17(21)22-14/h3,5-6,11,13-16,18-20H,2,4,7-10H2,1H3/t11-,13+,14+,15-,16-,18-/m0/s1 C14183 cpd09883 MNXM62212 Mirex Mirex C10Cl12 540 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl GVYLCNUFSHDAAW-UHFFFAOYSA-N HMDB59573 34852 InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18 C14184 cpd09884 MNXM56104 Heptachlor Heptachlor C10H5Cl7 370 ModelSEED 0 1 0 null 0 -5.79 9.65144 null null null Cl[CH]1C=C[CH]2[CH]1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl FRCCEHPWNOQAEU-UHFFFAOYSA-N 34785 InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H C14185 cpd09885 MNXM78163 Prometon Prometon C10H19N5O 225 ModelSEED 0 1 0 null 0 35.37 2.42012 null null null COc1nc(NC(C)C)nc(n1)NC(C)C ISEUFVQQFVOBCY-UHFFFAOYSA-N 34934 InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) C14186 cpd09886 MNXM32004 o,p'-DDT o,p'-DDT C14H9Cl5 352 ModelSEED 0 1 0 null 0 48.03 2.11073 null null null Clc1ccc(cc1)[CH](C(Cl)(Cl)Cl)c1ccccc1Cl CVUGPAFCQJIYDT-UHFFFAOYSA-N 34027 InChI=1S/C14H9Cl5/c15-10-7-5-9(6-8-10)13(14(17,18)19)11-3-1-2-4-12(11)16/h1-8,13H C14187 cpd09887 MNXM36814 3-tert-Butylphenol 3-tert-Butylphenol C10H14O 150 ModelSEED 0 1 0 null 0 -11.71 0.962346 null null null Oc1cccc(c1)C(C)(C)C CYEKUDPFXBLGHH-UHFFFAOYSA-N 34348 InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3 C14188 cpd09888 MNXM34485 2,4,6-Trichloro-4'-biphenylol 2,4,6-Trichloro-4'-biphenylol C12H7Cl3O 272 ModelSEED 0 1 0 null 0 7.64 2.4231 null null null Oc1ccc(cc1)c1c(Cl)cc(cc1Cl)Cl LTQJFLVGNGVJCX-UHFFFAOYSA-N 34235 InChI=1S/C12H7Cl3O/c13-8-5-10(14)12(11(15)6-8)7-1-3-9(16)4-2-7/h1-6,16H C14189 cpd09889 MNXM34374 2,3,4,5-Tetrachloro-4'-biphenylol 2,3,4,5-Tetrachloro-4'-biphenylol C12H6Cl4O 306 ModelSEED 0 1 0 null 0 8.04 3.0513 null null null Oc1ccc(cc1)c1cc(Cl)c(c(c1Cl)Cl)Cl RESKVBRHSNTJNG-UHFFFAOYSA-N 34220 InChI=1S/C12H6Cl4O/c13-9-5-8(10(14)12(16)11(9)15)6-1-3-7(17)4-2-6/h1-5,17H C14190 cpd09890 MNXM34931 2-Chloro-4,4'-biphenyldiol 2-Chloro-4,4'-biphenyldiol C12H9ClO2 220 ModelSEED 0 1 0 null 0 -21.12 1.91803 null null null Oc1ccc(cc1)c1ccc(cc1Cl)O SDDOUBZCBHJDLO-UHFFFAOYSA-N 34267 InChI=1S/C12H9ClO2/c13-12-7-10(15)5-6-11(12)8-1-3-9(14)4-2-8/h1-7,14-15H C14191 cpd09891 MNXM34592 2,6-Dichloro-4'-biphenylol 2,6-Dichloro-4'-biphenylol C12H8Cl2O 238 ModelSEED 0 1 0 null 0 13 2.04095 null null null Clc1cccc(c1c1ccc(cc1)O)Cl WJZSSXLAIVPJLA-UHFFFAOYSA-N 34248 InChI=1S/C12H8Cl2O/c13-10-2-1-3-11(14)12(10)8-4-6-9(15)7-5-8/h1-7,15H C14192 cpd09892 MNXM34560 2,5-Dichloro-4'-biphenylol 2,5-Dichloro-4'-biphenylol C12H8Cl2O 238 ModelSEED 0 1 0 null 0 13 2.04095 null null null Oc1ccc(cc1)c1cc(Cl)ccc1Cl BTORSXCJJIWNIS-UHFFFAOYSA-N 34244 InChI=1S/C12H8Cl2O/c13-9-3-6-12(14)11(7-9)8-1-4-10(15)5-2-8/h1-7,15H C14193 cpd09893 MNXM35986 3,3',5,5'-Tetrachloro-4,4'-biphenyldiol 3,3',5,5'-Tetrachloro-4,4'-biphenyldiol C12H4Cl4O2 320 ModelSEED -2 1 0 null 0 -19.8 3.59603 null null null Clc1cc(cc(c1[O-])Cl)c1cc(Cl)c(c(c1)Cl)[O-] YCYDXOVJXVALHY-UHFFFAOYSA-L 35434;32920;34318;47580;49810 InChI=1S/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H/p-2 C14194 cpd09894 MNXM37376 4-Chloro-4'-biphenylol 4-Chloro-4'-biphenylol C12H9ClO 204 ModelSEED 0 1 0 null 0 18.36 1.74699 null null null Oc1ccc(cc1)c1ccc(cc1)Cl ICVFJPSNAUMFCW-UHFFFAOYSA-N 34394 InChI=1S/C12H9ClO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H C14195 cpd09895 MNXM34386 2,3,5,6-Tetrachloro-4,4'-biphenyldiol 2,3,5,6-Tetrachloro-4,4'-biphenyldiol C12H5Cl4O2 321 ModelSEED -1 1 0 null 0 -24.66 3.29198 null null null Oc1ccc(cc1)c1c(Cl)c(Cl)c(c(c1Cl)Cl)[O-] ZTJLKJPIKUPJIB-UHFFFAOYSA-M 34223 InChI=1S/C12H6Cl4O2/c13-8-7(5-1-3-6(17)4-2-5)9(14)11(16)12(18)10(8)15/h1-4,17-18H/p-1 C14196 cpd09896 MNXM34279 2,2',3,3',6,6'-Hexachloro-4-biphenylol 2,2',3,3',6,6'-Hexachloro-4-biphenylol C12H4Cl6O 374 ModelSEED 0 1 0 null 0 -4.6 3.87954 null null null [O-]c1cc(Cl)c(c(c1Cl)Cl)c1c(Cl)ccc(c1Cl)Cl RKIONRVDQIIZMY-UHFFFAOYSA-M 34198 InChI=1S/C12H4Cl6O/c13-4-1-2-5(14)10(16)8(4)9-6(15)3-7(19)11(17)12(9)18/h1-3,19H/p-1 C14197 cpd09897 MNXM34318 2,2'3,4',6,6'-Hexachloro-4-biphenylol 2,2'3,4',6,6'-Hexachloro-4-biphenylol C12H4Cl6O 374 ModelSEED 0 1 0 null 0 -6.52 3.83022 null null null Clc1cc(Cl)c(c(c1)Cl)c1c(Cl)cc(c(c1Cl)Cl)[O-] CTRVPKRXJXIHDV-UHFFFAOYSA-M 34210 InChI=1S/C12H4Cl6O/c13-4-1-5(14)9(6(15)2-4)10-7(16)3-8(19)11(17)12(10)18/h1-3,19H/p-1 C14198 cpd09898 MNXM34299 2,2',5,5'-TCB 2,2',5,5'-TCB C12H6Cl4 290 ModelSEED 0 1 0 null 0 41.76 2.66498 null null null Clc1ccc(cc1c1cc(Cl)ccc1Cl)Cl HCWZEPKLWVAEOV-UHFFFAOYSA-N 34206 InChI=1S/C12H6Cl4/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H C14199 cpd09899 MNXM37736 Butylphen Butylphen C10H14O 150 ModelSEED 0 1 0 null 0 -11.71 0.962346 null null null CC(c1ccc(cc1)O)(C)C QHPQWRBYOIRBIT-UHFFFAOYSA-N HMDB32063 34444;117047 InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3 C14200 cpd09900 MNXM34286 2,2',4,4',5,5'-Hexachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl C12H4Cl6 358 ModelSEED 0 1 0 null 0 34.88 3.67568 null null null Clc1cc(Cl)c(cc1c1cc(Cl)c(cc1Cl)Cl)Cl MVWHGTYKUMDIHL-UHFFFAOYSA-N 34202 InChI=1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H C14201 cpd09901 MNXM34291 2,2',4,4',6,6'-Hexachlorobiphenyl 2,2',4,4',6,6'-Hexachlorobiphenyl C12H4Cl6 358 ModelSEED 0 1 0 null 0 31.04 3.60606 null null null Clc1cc(Cl)cc(c1c1c(Cl)cc(cc1Cl)Cl)Cl ICOAEPDGFWLUTI-UHFFFAOYSA-N 34203 InChI=1S/C12H4Cl6/c13-5-1-7(15)11(8(16)2-5)12-9(17)3-6(14)4-10(12)18/h1-4H C14202 cpd09902 MNXM34277 2,2',3,3',5,5'-Hexachloro-6-biphenylol 2,2',3,3',5,5'-Hexachloro-6-biphenylol C12H4Cl6O 374 ModelSEED 0 1 0 null 0 -4.6 3.87954 null null null Clc1cc(Cl)c(c(c1)c1c([O-])c(Cl)cc(c1Cl)Cl)Cl DAGZTNVPVSJCJP-UHFFFAOYSA-M 34196 InChI=1S/C12H4Cl6O/c13-4-1-5(10(17)6(14)2-4)9-11(18)7(15)3-8(16)12(9)19/h1-3,19H/p-1 C14203 cpd09903 MNXM56881 Hydroxyflutamide Hydroxyflutamide C11H11F3N2O4 292 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(C(O)(C)C)Nc1ccc(c(c1)C(F)(F)F)N(=O)=O YPQLFJODEKMJEF-UHFFFAOYSA-N HMDB60949 43064;34793 InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17) C14204 cpd09904 MNXM37737 4-t-Octylphenol 4-t-Octylphenol C14H22O 206 ModelSEED 0 1 0 null 0 -10.27 1.17912 null null null CC(c1ccc(cc1)O)(CC(C)(C)C)C ISAVYTVYFVQUDY-UHFFFAOYSA-N HMDB13825;HMDB32528 34445 InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3 C14205 cpd09905 MNXM95251 M1 M1 C12H10Cl2NO4 302 ModelSEED -1 1 0 null 0 -118.18 1.6152 null null null C=CC(C(=O)[O-])(OC(=O)Nc1cc(Cl)cc(c1)Cl)C KTXGWKXVQGCPAR-UHFFFAOYSA-M 34826 InChI=1S/C12H11Cl2NO4/c1-3-12(2,10(16)17)19-11(18)15-9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3,(H,15,18)(H,16,17)/p-1 C14206 cpd09906 MNXM60866 M2 M2 C11H11Cl2NO2 259 ModelSEED 0 1 0 null 0 -29.68 1.57058 null null null C=CC(C(=O)Nc1cc(Cl)cc(c1)Cl)(O)C FBYYIBNYONAZCU-UHFFFAOYSA-N 34827 InChI=1S/C11H11Cl2NO2/c1-3-11(2,16)10(15)14-9-5-7(12)4-8(13)6-9/h3-6,16H,1H2,2H3,(H,14,15) C14207 cpd09907 MNXM78157 Promegestone Promegestone C22H30O2 326 ModelSEED 0 1 0 null 0 18.28 4.83585 null null null CCC(=O)[C@@]1(C)CC[C@@H]2[C@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@H]21 QFFCYTLOTYIJMR-XMGTWHOFSA-N 73390;34933 InChI=1S/C22H30O2/c1-4-20(24)22(3)12-10-19-18-7-5-14-13-15(23)6-8-16(14)17(18)9-11-21(19,22)2/h13,18-19H,4-12H2,1-3H3/t18-,19+,21+,22-/m1/s1 C14208 cpd09908 MNXM37476 4-OH-Estradiol 4-OH-Estradiol C18H24O3 288 ModelSEED 0 1 0 null 0 -63.02 4.35735 null null null O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2O)O QOZFCKXEVSGWGS-ZHIYBZGJSA-N HMDB05896 211973 62845;34424 InChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1 C14209 cpd09909 MNXM14717 4-Androstenediol 4-Androstenediol C19H30O2 290 ModelSEED 0 1 0 null 0 -30 6.87511 null null null O[C@H]1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C BTTWKVFKBPAFDK-LOVVWNRFSA-N HMDB05849 34386 InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,13-17,20-21H,3-10H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1 C14210 cpd09910 MNXM45033 Butylbenzyl phthalate Butylbenzyl phthalate C19H20O4 312 ModelSEED 0 1 0 null 0 -85.65 1.89551 null null null CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1 IRIAEXORFWYRCZ-UHFFFAOYSA-N 34595 InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3 C14211 cpd09911 MNXM64117 Nafoxidine Nafoxidine C29H31NO2 425 ModelSEED 0 1 0 null 0 103.81 3.36671 null null null COc1ccc2c(c1)CCC(=C2c1ccc(cc1)OCC[NH+]1CCCC1)c1ccccc1 JEYWNNAZDLFBFF-UHFFFAOYSA-O 34881 InChI=1S/C29H31NO2/c1-31-26-14-16-28-24(21-26)11-15-27(22-7-3-2-4-8-22)29(28)23-9-12-25(13-10-23)32-20-19-30-17-5-6-18-30/h2-4,7-10,12-14,16,21H,5-6,11,15,17-20H2,1H3/p+1 C14212 cpd09912 MNXM43033 Aurin Aurin C19H14O3 290 ModelSEED 0 1 0 null 0 13.4 3.48634 null null null O=C1C=C/C(=C(\c2ccc(cc2)O)/c2ccc(cc2)O)/C=C1 FYEHYMARPSSOBO-UHFFFAOYSA-N 34544 InChI=1S/C19H14O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20-21H C14213 cpd09913 MNXM50478 Dibutyl phthalate Dibutyl phthalate C16H22O4 278 ModelSEED 0 1 0 null 0 -117.66 1.40793 null null null CCCCOC(=O)c1ccccc1C(=O)OCCCC DOIRQSBPFJWKBE-UHFFFAOYSA-N HMDB33244 34687;535597 InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 C14214 cpd09914 MNXM34519 2,4-Dihydroxybenzophenone 2,4-Dihydroxybenzophenone C13H10O3 214 ModelSEED 0 1 0 null 0 -47.26 1.78446 null null null Oc1ccc(c(c1)O)C(=O)c1ccccc1 ZXDDPOHVAMWLBH-UHFFFAOYSA-M 34240 InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H/p-1 C14215 cpd09915 MNXM44445 Bisphenol S Bisphenol S C12H10O4S 250 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O VPWNQTHUCYMVMZ-UHFFFAOYSA-M 34372 InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H/p-1 C14216 cpd09916 MNXM32391 1,6-Dimethylnaphthalene 1,6-Dimethylnaphthalene C12H12 156 ModelSEED 0 1 0 null 0 39.811 2.31319 null null null Cc1ccc2c(c1)cccc2C CBMXCNPQDUJNHT-UHFFFAOYSA-N 34065 InChI=1S/C12H12/c1-9-6-7-12-10(2)4-3-5-11(12)8-9/h3-8H,1-2H3 C14217 cpd09917 MNXM65339 1,8-Octanediol 1,8-Octanediol C8H18O2 146 ModelSEED 0 1 0 null 0 -70.04 0.746237 null null null OCCCCCCCCO OEIJHBUUFURJLI-UHFFFAOYSA-N 44630;34901;44627 InChI=1S/C8H18O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2 C14218 cpd09918 MNXM8057 2-Chlorophenol 2-Chlorophenol C6H5ClO 128 ModelSEED 0 1 0 null 0 -15.26 0.953132 null null null Oc1ccccc1Cl ISPYQTSUDJAMAB-UHFFFAOYSA-N 47083;30398;34271;47081 InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H C14219 CPD-10866 cpd09919 MNXM10142 4,4'-Dihydroxybenzophenone 4,4'-Dihydroxybenzophenone C13H10O3 214 ModelSEED 0 1 0 null 0 -47.26 1.78446 null null null O=C(c1ccc(cc1)O)c1ccc(cc1)O RXNYJUSEXLAVNQ-UHFFFAOYSA-M 34365 InChI=1S/C13H10O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,14-15H/p-1 C14220 cpd09920 MNXM38720 6-Hydroxyflavanone 6-Hydroxyflavanone C15H12O3 240 ModelSEED 0 1 0 null 0 -34.85 2.0582 null null null Oc1ccc2c(c1)C(=O)C[CH](O2)c1ccccc1 XYHWPQUEOOBIOW-UHFFFAOYSA-N 34471 InChI=1S/C15H12O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-8,15-16H,9H2 C14221 cpd09921 MNXM46678 Chrysene Chrysene C18H12 228 ModelSEED 0 1 0 null 0 62.693 5.88113 null null null c1ccc2c(c1)c1ccc3c(c1cc2)cccc3 WDECIBYCCFPHNR-UHFFFAOYSA-N 51687;33087;34639 InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H C14222 CPD-13772 cpd09922 MNXM159623 Phenolphthalin Phenolphthalin C20H15O4 319 ModelSEED -1 1 0 null 0 -61.71 2.56658 null null null Oc1ccc(cc1)[CH](c1ccccc1C(=O)[O-])c1ccc(cc1)O FFFPYJTVNSSLBQ-UHFFFAOYSA-M 34915 InChI=1S/C20H16O4/c21-15-9-5-13(6-10-15)19(14-7-11-16(22)12-8-14)17-3-1-2-4-18(17)20(23)24/h1-12,19,21-22H,(H,23,24)/p-1 C14223 cpd09923 MNXM44348 4-Phenylphenol 4-Phenylphenol C12H10O 170 ModelSEED 0 1 0 null 0 23.72 1.59087 null null null Oc1ccc(cc1)c1ccccc1 YXVFYQXJAXKLAK-UHFFFAOYSA-N 34422 InChI=1S/C12H10O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H C14224 cpd09924 MNXM44456 Bisphenol B Bisphenol B C16H18O2 242 ModelSEED 0 1 0 null 0 -14.32 1.75087 null null null CCC(c1ccc(cc1)O)(c1ccc(cc1)O)C HTVITOHKHWFJKO-UHFFFAOYSA-N 34581 InChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3 C14225 CPD-18834 cpd09925 MNXM66254 4-t-Amylphenol 4-t-Amylphenol C11H16O 164 ModelSEED 0 1 0 null 0 -10.09 0.966343 null null null CCC(c1ccc(cc1)O)(C)C NRZWYNLTFLDQQX-UHFFFAOYSA-N 35096 InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3 C14226 cpd09926 MNXM724567 Di-n-octyl phthalate Di-n-octyl phthalate C24H38O4 390 ModelSEED 0 1 0 null 0 -104.7 1.79324 null null null CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC MQIUGAXCHLFZKX-UHFFFAOYSA-N 34679 InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 C14227 cpd09927 MNXM20296 Methylparathion Methylparathion C8H10NO5PS 263 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COP(=S)(Oc1ccc(cc1)N(=O)=O)OC RLBIQVVOMOPOHC-UHFFFAOYSA-N 38746 InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3 C14228 CPD-8973 cpd09928 MNXM725339 DCPA DCPA C9H9Cl2NO 217 ModelSEED 0 1 0 null 0 -11.43 1.5299 null null null CCC(=O)Nc1ccc(c(c1)Cl)Cl LFULEKSKNZEWOE-UHFFFAOYSA-N 34936 InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) C14229 cpd09929 MNXM37515 4-Hydroxybenzophenone 4-Hydroxybenzophenone C13H10O2 198 ModelSEED 0 1 0 null 0 -7.78 1.67143 null null null Oc1ccc(cc1)C(=O)c1ccccc1 NPFYZDNDJHZQKY-UHFFFAOYSA-N 34421 InChI=1S/C13H10O2/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,14H C14230 cpd09930 MNXM37519 4-Hydroxychalcone 4-Hydroxychalcone C15H12O2 224 ModelSEED 0 1 0 null 0 13 1.78983 null null null Oc1ccc(cc1)/C=C/C(=O)c1ccccc1 PWWCDTYUYPOAIU-DHZHZOJOSA-N HMDB32584 34423 InChI=1S/C15H12O2/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11,16H/b11-8+ C14231 cpd09932 MNXM82786 4,4'-Dihydroxystilbene 4,4'-Dihydroxystilbene C14H12O2 212 ModelSEED 0 1 0 null 0 0.2 1.96418 null null null Oc1ccc(cc1)/C=C/c1ccc(cc1)O XLAIWHIOIFKLEO-OWOJBTEDSA-N 34368;36012 InChI=1S/C14H12O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10,15-16H/b2-1+ C14233 cpd09933 MNXM50996 Dimethylstilbestrol Dimethylstilbestrol C16H16O2 240 ModelSEED 0 1 0 null 0 -1.3 2.07177 null null null C/C(=C(\c1ccc(cc1)O)/C)/c1ccc(cc1)O XPINIPXARSNZDM-VAWYXSNFSA-N 34717 InChI=1S/C16H16O2/c1-11(13-3-7-15(17)8-4-13)12(2)14-5-9-16(18)10-6-14/h3-10,17-18H,1-2H3/b12-11+ C14234 cpd09934 MNXM725820 Triphenyl phosphate Triphenyl phosphate C18H15O4P 326 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1 XZZNDPSIHUTMOC-UHFFFAOYSA-N 35033 InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H C14235 cpd09935 MNXM37464 4-Heptyloxyphenol 4-Heptyloxyphenol C13H20O2 208 ModelSEED 0 1 0 null 0 -25.01 1.08915 null null null CCCCCCCOc1ccc(cc1)O HZBABTUFXQLADL-UHFFFAOYSA-N 34406 InChI=1S/C13H20O2/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10,14H,2-6,11H2,1H3 C14236 cpd09936 MNXM37265 Monohydroxymethoxychlor olefin Monohydroxymethoxychlor olefin C15H12Cl2O2 294 ModelSEED 0 1 0 null 0 6.29 2.27557 null null null COc1ccc(cc1)C(=C(Cl)Cl)c1ccc(cc1)O GZADQGXCIZUJOR-UHFFFAOYSA-N 34436 InChI=1S/C15H12Cl2O2/c1-19-13-8-4-11(5-9-13)14(15(16)17)10-2-6-12(18)7-3-10/h2-9,18H,1H3 C14237 cpd09937 MNXM32011 Dihydroxymethoxychlor olefin Dihydroxymethoxychlor olefin C14H10Cl2O2 280 ModelSEED 0 1 0 null 0 -8.36 2.24667 null null null ClC(=C(c1ccc(cc1)O)c1ccc(cc1)O)Cl OWEYKIWAZBBXJK-UHFFFAOYSA-N 34030 InChI=1S/C14H10Cl2O2/c15-14(16)13(9-1-5-11(17)6-2-9)10-3-7-12(18)8-4-10/h1-8,17-18H C14238 cpd09938 MNXM36411 3-Deoxyestradiol 3-Deoxyestradiol C18H24O 256 ModelSEED 0 1 0 null 0 15.94 4.32546 null null null O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cccc2 MUENRDYXOADTOC-ZBRFXRBCSA-N 34331 InChI=1S/C18H24O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h2-5,14-17,19H,6-11H2,1H3/t14-,15-,16+,17+,18+/m1/s1 C14239 cpd09939 MNXM50282 Dioctyl adipate Dioctyl adipate C22H42O4 370 ModelSEED 0 1 0 null 0 -132.36 1.58335 null null null CCCC[CH](COC(=O)CCCCC(=O)OC[CH](CCCC)CC)CC SAOKZLXYCUGLFA-UHFFFAOYSA-N HMDB40270 34675 InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3 C14240 cpd09940 MNXM10138 4'-Hydroxyflavanone 4'-Hydroxyflavanone C15H12O3 240 ModelSEED 0 1 0 null 0 -34.85 2.0582 null null null Oc1ccc(cc1)[CH]1CC(=O)c2c(O1)cccc2 ZLHVIYHWWQYJID-UHFFFAOYSA-N 34361 InChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2 C14241;C19896 4-Hydroxyflavanones cpd09941 MNXM62850 Mytatrienediol Mytatrienediol C20H28O3 316 ModelSEED 0 1 0 null 0 -50.05 4.29894 null null null COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@]([C@@H]2O)(C)O)C OOVXZFCPCSVSEM-NADOGSGZSA-N 34859 InChI=1S/C20H28O3/c1-19-9-8-15-14-7-5-13(23-3)10-12(14)4-6-16(15)17(19)11-20(2,22)18(19)21/h5,7,10,15-18,21-22H,4,6,8-9,11H2,1-3H3/t15-,16-,17+,18-,19+,20+/m1/s1 C14242 cpd09942 MNXM35992 3,3'-Dihydroxyhexestrol 3,3'-Dihydroxyhexestrol C18H22O4 302 ModelSEED 0 1 0 null 0 -88.62 2.16305 null null null CC[CH]([CH](c1ccc(c(c1)O)O)CC)c1ccc(c(c1)O)O SQJDIVYCVVFMOZ-UHFFFAOYSA-N 34319 InChI=1S/C18H22O4/c1-3-13(11-5-7-15(19)17(21)9-11)14(4-2)12-6-8-16(20)18(22)10-12/h5-10,13-14,19-22H,3-4H2,1-2H3 C14243 cpd09943 MNXM62408 Monobenzone Monobenzone C13H12O2 200 ModelSEED 0 1 0 null 0 2.14 1.6447 null null null Oc1ccc(cc1)OCc1ccccc1 VYQNWZOUAUKGHI-UHFFFAOYSA-N HMDB14738 34380;428158 InChI=1S/C13H12O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,14H,10H2 C14244 cpd09944 MNXM37436 4-Dodecylphenol 4-Dodecylphenol C18H30O 262 ModelSEED 0 1 0 null 0 6.29 1.29423 null null null CCCCCCCCCCCCc1ccc(cc1)O KJWMCPYEODZESQ-UHFFFAOYSA-N 34402 InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16,19H,2-12H2,1H3 C14245 cpd09945 MNXM34475 2,4'-Dichlorobiphenyl 2,4'-Dichlorobiphenyl C12H8Cl2 222 ModelSEED 0 1 0 null 0 52.48 1.88953 null null null Clc1ccc(cc1)c1ccccc1Cl UFNIBRDIUNVOMX-UHFFFAOYSA-N 34232 InChI=1S/C12H8Cl2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H C14246 cpd09946 MNXM34293 2,2',4,4'-Tetrachlorobiphenyl 2,2',4,4'-Tetrachlorobiphenyl C12H6Cl4 290 ModelSEED 0 1 0 null 0 41.76 2.66498 null null null Clc1ccc(c(c1)Cl)c1ccc(cc1Cl)Cl QORAVNMWUNPXAO-UHFFFAOYSA-N 34204 InChI=1S/C12H6Cl4/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6H C14247 cpd09947 MNXM37078 4,4'-Dichlorobiphenyl 4,4'-Dichlorobiphenyl C12H8Cl2 222 ModelSEED 0 1 0 null 0 52.48 1.88953 null null null Clc1ccc(cc1)c1ccc(cc1)Cl YTBRNEUEFCNVHC-UHFFFAOYSA-N 34364 InChI=1S/C12H8Cl2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H C14248 cpd09948 MNXM64935 Norethynodrel Norethynodrel C20H26O2 298 ModelSEED 0 1 0 null 0 100.15 7.13436 null null null C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C1CCC(=O)C2 ICTXHFFSOAJUMG-SLHNCBLASA-N 34895 InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1 C14249 cpd09949 MNXM66181 p,p'-Methoxychlor olefin p,p'-Methoxychlor olefin C16H14Cl2O2 308 ModelSEED 0 1 0 null 0 20.94 2.38692 null null null COc1ccc(cc1)C(=C(Cl)Cl)c1ccc(cc1)OC YCRYSVKEWAWTGI-UHFFFAOYSA-N 35088 InChI=1S/C16H14Cl2O2/c1-19-13-7-3-11(4-8-13)15(16(17)18)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3 C14250 cpd09950 MNXM32300 1,3-Diphenyltetramethyldisiloxane 1,3-Diphenyltetramethyldisiloxane C16H22OSi2 286 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[Si](c1ccccc1)(O[Si](c1ccccc1)(C)C)C YQJPWWLJDNCSCN-UHFFFAOYSA-N 34061 InChI=1S/C16H22OSi2/c1-18(2,15-11-7-5-8-12-15)17-19(3,4)16-13-9-6-10-14-16/h5-14H,1-4H3 C14251 cpd09951 MNXM32268 1,3-Dibenzyltetramethyldisiloxane 1,3-Dibenzyltetramethyldisiloxane C18H26OSi2 314 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[Si](O[Si](Cc1ccccc1)(C)C)(Cc1ccccc1)C JOZICAJUSHUZLD-UHFFFAOYSA-N 34058 InChI=1S/C18H26OSi2/c1-20(2,15-17-11-7-5-8-12-17)19-21(3,4)16-18-13-9-6-10-14-18/h5-14H,15-16H2,1-4H3 C14252 cpd09952 MNXM50477 Dibutyl adipate Dibutyl adipate C14H26O4 258 ModelSEED 0 1 0 null 0 -141.7 1.23723 null null null CCCCOC(=O)CCCCC(=O)OCCCC XTJFFFGAUHQWII-UHFFFAOYSA-N 34686 InChI=1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3 C14253 cpd09953 MNXM38326 Androstan-17-ol Androstan-17-ol C19H32O 276 ModelSEED 0 1 0 null 0 -9.54 7.25562 null null null O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCCC2 QUKZBUCPOSYYFO-KYQPOWKGSA-N 34462 InChI=1S/C19H32O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h13-17,20H,3-12H2,1-2H3/t13-,14+,15+,16+,17+,18+,19+/m1/s1 C14254 cpd09954 MNXM62093 Mibolerone Mibolerone C20H30O2 302 ModelSEED 0 1 0 null 0 -18.16 4.82164 null null null O=C1CC[C@H]2C(=C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C PTQMMNYJKCSPET-OMHQDGTGSA-N 34849 InChI=1S/C20H30O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18(12)16)7-9-20(19,3)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15+,16-,17+,18-,19+,20+/m1/s1 C14255 cpd09955 MNXM13970 11-Keto-testosterone 11-Keto-testosterone C19H26O3 302 ModelSEED 0 1 0 null 0 -58.27 6.82371 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@@H]2O)C)C WTPMRQZHJLJSBO-XQALERBDSA-N 34133 InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,16-17,22H,3-8,10H2,1-2H3/t13-,14-,16-,17+,18-,19-/m0/s1 C14256 CPD-13749 cpd09956 MNXM33682 Metribolone Metribolone C19H24O2 284 ModelSEED 0 1 0 null 0 12.95 4.77567 null null null O=C1CCC2=C3C=C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(C)O)C CCCIJQPRIXGQOE-XWSJACJDSA-N 379896;45313;59645 InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1 C14257 cpd09957 MNXM37402 p-Cumylphenol p-Cumylphenol C15H16O 212 ModelSEED 0 1 0 null 0 23.54 1.63316 null null null Oc1ccc(cc1)C(c1ccccc1)(C)C QBDSZLJBMIMQRS-UHFFFAOYSA-N 35092 InChI=1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3 C14258 cpd09958 MNXM82702 DHT benzoate DHT benzoate C26H34O3 394 ModelSEED 0 1 0 null 0 -46.57 7.23823 null null null O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)c1ccccc1)C)C ZGDZDAPCWHIIKB-LVYWIKMTSA-N 34979 InChI=1S/C26H34O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,18,20-23H,8-16H2,1-2H3/t18-,20-,21-,22-,23-,25-,26-/m0/s1 C14259 cpd09959 MNXM50876 Diisobutyl adipate Diisobutyl adipate C14H26O4 258 ModelSEED 0 1 0 null 0 -145.32 1.12853 null null null CC(COC(=O)CCCCC(=O)OCC(C)C)C RDOFJDLLWVCMRU-UHFFFAOYSA-N HMDB41618 34708 InChI=1S/C14H26O4/c1-11(2)9-17-13(15)7-5-6-8-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3 C14260 cpd09960 MNXM87674 Trenbolone Trenbolone C18H22O2 270 ModelSEED 0 1 0 null 0 14.27 4.75833 null null null O=C1CCC2=C3C=C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@H]4O)C MEHHPFQKXOUFFV-OWSLCNJRSA-N 35018 InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17+,18+/m1/s1 C14261 cpd09961 MNXM66213 p-Lactophenetide p-Lactophenetide C11H15NO3 209 ModelSEED 0 1 0 null 0 -63.88 1.18077 null null null CCOc1ccc(cc1)NC(=O)[CH](O)C GHZNWXGYWUBLLI-UHFFFAOYSA-N 35093 InChI=1S/C11H15NO3/c1-3-15-10-6-4-9(5-7-10)12-11(14)8(2)13/h4-8,13H,3H2,1-2H3,(H,12,14) C14262 cpd09962 MNXM63671 N-Benzylphthalimide N-Benzylphthalimide C15H11NO2 237 ModelSEED 0 1 0 null 0 10.98 2.07027 null null null O=C1N(Cc2ccccc2)C(=O)c2c1cccc2 WITXFYCLPDFRNM-UHFFFAOYSA-N 34866 InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)15(18)16(14)10-11-6-2-1-3-7-11/h1-9H,10H2 C14263 cpd09963 MNXM34679 2-(4-Hydroxybenzyl)isoindole-1,3-dione 2-(4-Hydroxybenzyl)isoindole-1,3-dione C15H11NO3 253 ModelSEED 0 1 0 null 0 -28.5 2.06228 null null null O=C1N(Cc2ccc(cc2)O)C(=O)c2c1cccc2 OLOKGSWYKBEWSH-UHFFFAOYSA-N 34252 InChI=1S/C15H11NO3/c17-11-7-5-10(6-8-11)9-16-14(18)12-3-1-2-4-13(12)15(16)19/h1-8,17H,9H2 C14264 cpd09964 MNXM63254 N-(p-Nitrobenzyl)phthalimide N-(p-Nitrobenzyl)phthalimide C15H10N2O4 282 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1ccc(cc1)CN1C(=O)c2c(C1=O)cccc2 QKWWUOQTLINZES-UHFFFAOYSA-N 34864 InChI=1S/C15H10N2O4/c18-14-12-3-1-2-4-13(12)15(19)16(14)9-10-5-7-11(8-6-10)17(20)21/h1-8H,9H2 C14265 cpd09965 MNXM66199 p-Chloroacetoacetanilide p-Chloroacetoacetanilide C10H10ClNO2 211 ModelSEED 0 1 0 null 0 -36.39 1.19503 null null null O=C(Nc1ccc(cc1)Cl)CC(=O)C JMRJWEJJUKUBEA-UHFFFAOYSA-N 35090 InChI=1S/C10H10ClNO2/c1-7(13)6-10(14)12-9-4-2-8(11)3-5-9/h2-5H,6H2,1H3,(H,12,14) C14266 cpd09966 MNXM42222 2,6-Dihydroxyanthraquinone 2,6-Dihydroxyanthraquinone C14H8O4 240 ModelSEED 0 1 0 null 0 -78.84 2.88775 null null null [O-]c1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)O APAJFZPFBHMFQR-UHFFFAOYSA-M 34250 InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6,15-16H/p-1 C14267 cpd09967 MNXM53238 Fenpiclonil Fenpiclonil C11H6Cl2N2 236 ModelSEED 0 1 0 null 0 76.85 5.23314 null null null N#Cc1c[nH]cc1c1cccc(c1Cl)Cl FKLFBQCQQYDUAM-UHFFFAOYSA-N 34759 InChI=1S/C11H6Cl2N2/c12-10-3-1-2-8(11(10)13)9-6-15-5-7(9)4-14/h1-3,5-6,15H C14268 cpd09968 MNXM38334 5alpha-Androstane-3,11,17-trione 5alpha-Androstane-3,11,17-trione C19H26O3 302 ModelSEED 0 1 0 null 0 -69.54 7.1521 null null null O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CCC2=O)C)C VRHVOUYZPKSINF-XNTXBEAUSA-N 34463 InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11,13-14,17H,3-10H2,1-2H3/t11-,13-,14-,17+,18-,19-/m0/s1 C14269 cpd09969 MNXM6789 3-Chlorophenol 3-Chlorophenol C6H5ClO 128 ModelSEED 0 1 0 null 0 -15.26 0.953132 null null null Oc1cccc(c1)Cl HORNXRXVQWOLPJ-UHFFFAOYSA-N 38855;30397;34330;49405 InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H C14270 CPD-10868 cpd09970 MNXM52720 Ethohexadiol Ethohexadiol C8H18O2 146 ModelSEED 0 1 0 null 0 -73.66 0.572718 null null null CCC[CH]([CH](CO)CC)O RWLALWYNXFYRGW-UHFFFAOYSA-N 34273 InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3 C14271 cpd09971 MNXM65260 1-Octen-3-ol 1-Octen-3-ol C8H16O 128 ModelSEED 0 1 0 null 0 -13.92 0.574818 null null null CCCCC[CH](C=C)O VSMOENVRRABVKN-UHFFFAOYSA-N HMDB31299 34118 InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3 C14272 cpd09972 MNXM725084 1,2-Octanediol 1,2-Octanediol C8H18O2 146 ModelSEED 0 1 0 null 0 -71.85 0.613443 null null null CCCCCC[CH](CO)O AEIJTFQOBWATKX-UHFFFAOYSA-N 34056 InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3 C14273 cpd09973 MNXM37463 4-Heptyloxybenzoic acid 4-Heptyloxybenzoic acid C14H19O3 235 ModelSEED -1 1 0 null 0 -68.16 1.11368 null null null CCCCCCCOc1ccc(cc1)C(=O)[O-] ZRVIYEJYXIDATJ-UHFFFAOYSA-M 34405 InChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16/h7-10H,2-6,11H2,1H3,(H,15,16)/p-1 C14274 cpd09974 MNXM54020 Furan Furan C4H4O 68 ModelSEED 0 1 0 null 0 -4.71 1.51727 null null null c1ccco1 YLQBMQCUIZJEEH-UHFFFAOYSA-N HMDB13785 35559;30855;34767 InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H C14275 CPD-15491 cpd09975 MNXM37186 4-(3,5-Diphenylcyclohexyl)phenol 4-(3,5-Diphenylcyclohexyl)phenol C24H24O 328 ModelSEED 0 1 0 null 0 79.38 2.55039 null null null Oc1ccc(cc1)[CH]1C[CH](C[CH](C1)c1ccccc1)c1ccccc1 XSJLXZULZZXNJI-UHFFFAOYSA-N 34379 InChI=1S/C24H24O/c25-24-13-11-20(12-14-24)23-16-21(18-7-3-1-4-8-18)15-22(17-23)19-9-5-2-6-10-19/h1-14,21-23,25H,15-17H2 C14276 cpd09976 MNXM36071 3,4-Diphenyltetrahydrofuran 3,4-Diphenyltetrahydrofuran C16H16O 224 ModelSEED 0 1 0 null 0 42.64 1.91116 null null null O1C[CH]([CH](C1)c1ccccc1)c1ccccc1 BQRJKBFGRQFFMF-UHFFFAOYSA-N 34325 InChI=1S/C16H16O/c1-3-7-13(8-4-1)15-11-17-12-16(15)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2 C14277 cpd09977 MNXM32007 1,1,2-Triphenylpropane 1,1,2-Triphenylpropane C21H20 272 ModelSEED 0 1 0 null 0 104.99 2.50447 null null null C[CH]([CH](c1ccccc1)c1ccccc1)c1ccccc1 UVGJVHUDMMBHRM-UHFFFAOYSA-N 34028 InChI=1S/C21H20/c1-17(18-11-5-2-6-12-18)21(19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17,21H,1H3 C14278 cpd09978 MNXM54039 Furfural Furfural C5H4O2 96 ModelSEED 0 1 0 null 0 -33.42 1.38445 null null null O=Cc1ccco1 HYBBIBNJHNGZAN-UHFFFAOYSA-N HMDB32914 34768;42593 InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H C14279 CPD0-2357 cpd09979 MNXM54040 Furfural diethyl acetal Furfural diethyl acetal C9H14O3 170 ModelSEED 0 1 0 null 0 -46.85 1.6124 null null null CCOC(c1ccco1)OCC SEILDMUKBMYIEZ-UHFFFAOYSA-N 34769 InChI=1S/C9H14O3/c1-3-10-9(11-4-2)8-6-5-7-12-8/h5-7,9H,3-4H2,1-2H3 C14280 cpd09980 MNXM38247 5-Nitrofurfural 5-Nitrofurfural C5H3NO4 141 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=Cc1ccc(o1)N(=O)=O SXINBFXPADXIEY-UHFFFAOYSA-N 34459 InChI=1S/C5H3NO4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H C14281 cpd09981 MNXM35075 2-Furylmercury chloride 2-Furylmercury chloride C4H3ClHgO 303 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Cl[Hg]c1ccco1 PJIDVHUAUADUJP-UHFFFAOYSA-M 34277 InChI=1S/C4H3O.ClH.Hg/c1-2-4-5-3-1;;/h1-3H;1H;/q;;+1/p-1 C14282 cpd09982 MNXM34312 Dioxybenzone Dioxybenzone C14H12O4 244 ModelSEED 0 1 0 null 0 -72.09 1.98542 null null null COc1ccc(c(c1)O)C(=O)c1ccccc1O MEZZCSHVIGVWFI-UHFFFAOYSA-M 34208 InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3/p-1 C14283 cpd09983 MNXM34313 2,2'-Dihydroxybenzophenone 2,2'-Dihydroxybenzophenone C13H10O3 214 ModelSEED 0 1 0 null 0 -47.26 1.78446 null null null Oc1ccccc1C(=O)c1ccccc1O YIYBRXKMQFDHSM-UHFFFAOYSA-M 34209 InChI=1S/C13H10O3/c14-11-7-3-1-5-9(11)13(16)10-6-2-4-8-12(10)15/h1-8,14-15H/p-1 C14284 cpd09984 MNXM66120 Oxybenzone Oxybenzone C14H12O3 228 ModelSEED 0 1 0 null 0 -32.61 1.82072 null null null COc1ccc(c(c1)O)C(=O)c1ccccc1 DXGLGDHPHMLXJC-UHFFFAOYSA-M HMDB15497 34283;569732 InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3/p-1 C14285 cpd09985 MNXM74930 Phenolphthalein Phenolphthalein C20H14O4 318 ModelSEED 0 1 0 null 0 -47.88 2.6195 null null null Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)O KJFMBFZCATUALV-UHFFFAOYSA-N 34914 InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H C14286 cpd09986 MNXM37095 4,4'-Methylenebis(2,6-di-tert-butylphenol) 4,4'-Methylenebis(2,6-di-tert-butylphenol) C29H44O2 424 ModelSEED 0 1 0 null 0 -21.38 3.12979 null null null CC(c1cc(Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C MDWVSAYEQPLWMX-UHFFFAOYSA-N 34369 InChI=1S/C29H44O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h14-17,30-31H,13H2,1-12H3 C14287 cpd09987 MNXM37073 4,4'-Methylenedianiline 4,4'-Methylenedianiline C13H14N2 198 ModelSEED 0 1 0 null 0 72.94 1.81768 null null null Nc1ccc(cc1)Cc1ccc(cc1)N YBRVSVVVWCFQMG-UHFFFAOYSA-N HMDB41808 32506;234513 InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2 C14288 cpd09988 MNXM50421 Dibenzo-18-crown-6 Dibenzo-18-crown-6 C20H24O6 360 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O1CCOc2ccccc2OCCOCCOc2c(OCC1)cccc2 YSSSPARMOAYJTE-UHFFFAOYSA-N 358732;34685 InChI=1S/C20H24O6/c1-2-6-18-17(5-1)23-13-9-21-11-15-25-19-7-3-4-8-20(19)26-16-12-22-10-14-24-18/h1-8H,9-16H2 C14289 cpd09989 MNXM39118 7-Hydroxyflavanone 7-Hydroxyflavanone C15H12O3 240 ModelSEED 0 1 0 null 0 -34.85 2.0582 null null null Oc1ccc2c(c1)O[CH](CC2=O)c1ccccc1 SWAJPHCXKPCPQZ-UHFFFAOYSA-N 34483 InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2 C14290 cpd09990 MNXM45544 Carbofuran Carbofuran C12H15NO3 221 ModelSEED 0 1 0 null 0 -81.02 1.8643 null null null CNC(=O)Oc1cccc2c1OC(C2)(C)C DUEPRVBVGDRKAG-UHFFFAOYSA-N HMDB31770 34611 InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) C14291 cpd09991 MNXM50525 Dichlorophen Dichlorophen C13H10Cl2O2 268 ModelSEED 0 1 0 null 0 -24.86 2.24418 null null null Clc1ccc(c(c1)Cc1cc(Cl)ccc1O)[O-] MDNWOSOZYLHTCG-UHFFFAOYSA-M 34689 InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2/p-1 C14292 cpd09992 MNXM38245 NF 45 NF 45 C6H7NO4 157 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COCc1ccc(o1)N(=O)=O JXUMCVDPMJWGSI-UHFFFAOYSA-N 34458 InChI=1S/C6H7NO4/c1-10-4-5-2-3-6(11-5)7(8)9/h2-3H,4H2,1H3 C14293 cpd09993 MNXM51151 Diphenolic acid Diphenolic acid C17H17O4 285 ModelSEED -1 1 0 null 0 -92.15 1.75081 null null null [O-]C(=O)CCC(c1ccc(cc1)O)(c1ccc(cc1)O)C VKOUCJUTMGHNOR-UHFFFAOYSA-M 34721 InChI=1S/C17H18O4/c1-17(11-10-16(20)21,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13/h2-9,18-19H,10-11H2,1H3,(H,20,21)/p-1 C14294 cpd09994 MNXM80997 Penemac Penemac C13H16N2O8S 360 ModelSEED 0 1 0 null 0 -266.33 2.2316 null null null CC(=O)OCOC(=O)C1=C(COC(=O)N)S[C@H]2N1C(=O)[C@H]2[C@H](O)C.O ZZFMPSZLBDWBLH-XQWQGFCISA-N 34951 InChI=1S/C13H16N2O8S.H2O/c1-5(16)8-10(18)15-9(12(19)23-4-22-6(2)17)7(24-11(8)15)3-21-13(14)20;/h5,8,11,16H,3-4H2,1-2H3,(H2,14,20);1H2/t5-,8-,11-;/m1./s1 C14295 cpd09995 MNXM511617 Droloxifene Droloxifene C26H30NO2 388 ModelSEED 1 1 0 null 0 60.49 3.12818 null null null CC/C(=C(\c1cccc(c1)O)/c1ccc(cc1)OCC[NH+](C)C)/c1ccccc1 ZQZFYGIXNQKOAV-OCEACIFDSA-O HMDB13868 34731 InChI=1S/C26H29NO2/c1-4-25(20-9-6-5-7-10-20)26(22-11-8-12-23(28)19-22)21-13-15-24(16-14-21)29-18-17-27(2)3/h5-16,19,28H,4,17-18H2,1-3H3/p+1/b26-25+ C14296 cpd09996 MNXM44346 4,4'-Biphenyldiol 4,4'-Biphenyldiol C12H10O2 186 ModelSEED 0 1 0 null 0 -15.76 1.70924 null null null Oc1ccc(cc1)c1ccc(cc1)O VCCBEIPGXKNHFW-UHFFFAOYSA-N 34367 InChI=1S/C12H10O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H C14297 cpd09997 MNXM16361 Bis(4-hydroxyphenyl)methane Bis(4-hydroxyphenyl)methane C13H12O2 200 ModelSEED 0 1 0 null 0 -14.14 1.71149 null null null Oc1ccc(cc1)Cc1ccc(cc1)O PXKLMJQFEQBVLD-UHFFFAOYSA-N 34575;132360 InChI=1S/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H2 C14298 cpd09998 MNXM47949 Cyanazine Cyanazine C9H13ClN6 240 ModelSEED 0 1 0 null 0 66.57 5.46803 null null null CCNc1nc(nc(n1)Cl)NC(C#N)(C)C MZZBPDKVEFVLFF-UHFFFAOYSA-N 38069;23421;34658 InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) C14299 cpd09999 MNXM51136 Diamyl phthalate Diamyl phthalate C18H26O4 306 ModelSEED 0 1 0 null 0 -114.42 1.48261 null null null CCCCCOC(=O)c1ccccc1C(=O)OCCCCC IPKKHRVROFYTEK-UHFFFAOYSA-N 34680 InChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3 C14300 cpd10000 MNXM50553 Dicofol Dicofol C14H9Cl5O 368 ModelSEED 0 1 0 null 0 8.57 2.17119 null null null OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl UOAMTSKGCBMZTC-UHFFFAOYSA-N 34692 InChI=1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H C14301 cpd10001 MNXM473967 Dinoseb Dinoseb C10H11N2O5 239 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC[CH](c1cc(cc(c1[O-])N(=O)=O)N(=O)=O)C OWZPCEFYPSAJFR-UHFFFAOYSA-M HMDB32559 34719;83632 InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3/p-1 C14302 cpd10002 MNXM52434 Equilenin Equilenin C18H18O2 266 ModelSEED 0 1 0 null 0 -18.729 4.04847 null null null Oc1ccc2c(c1)ccc1c2CC[C@]2([C@H]1CCC2=O)C PDRGHUMCVRDZLQ-WMZOPIPTSA-N 34739;42458 InChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18-/m0/s1 C14303 cpd10003 MNXM588087 NF 161 NF 161 C12H8N4O5 288 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1nnc(o1)/C(=C/c1ccc(o1)N(=O)=O)/c1ccco1 DOGSCKXHQHYZLN-SOFGYWHQSA-N InChI=1S/C12H7N4O5/c13-12-15-14-11(21-12)8(9-2-1-5-19-9)6-7-3-4-10(20-7)16(17)18/h1-6H,(H-,13,15)/q-1/b8-6+ cpd10004 MNXM37465 4-Hexyloxyphenol 4-Hexyloxyphenol C12H18O2 194 ModelSEED 0 1 0 null 0 -26.63 1.0495 null null null CCCCCCOc1ccc(cc1)O XIIIHRLCKLSYNH-UHFFFAOYSA-N 34407 InChI=1S/C12H18O2/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9,13H,2-5,10H2,1H3 C14305 cpd10005 MNXM64741 Z-Furan Z-Furan C7H6N2O4 182 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NC(=O)/C=C/c1ccc(o1)N(=O)=O IZFMIIGMIPRYKL-HNQUOIGGSA-N 34891 InChI=1S/C7H6N2O4/c8-6(10)3-1-5-2-4-7(13-5)9(11)12/h1-4H,(H2,8,10)/b3-1+ C14306 cpd10006 MNXM33205 Org 4333 Org 4333 C19H25ClO2 320 ModelSEED 0 1 0 null 0 -31.96 4.29209 null null null ClC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@H]2[C@H]1c1ccc(cc1CC2)O CADGCTOWBAPSFQ-OQFXVXKWSA-N 34142 InChI=1S/C19H25ClO2/c1-19-9-12(10-20)18-14-5-3-13(21)8-11(14)2-4-15(18)16(19)6-7-17(19)22/h3,5,8,12,15-18,21-22H,2,4,6-7,9-10H2,1H3/t12-,15+,16+,17+,18-,19+/m1/s1 C14307 cpd10007 MNXM157868 Methoprene Methoprene C19H34O3 310 ModelSEED 0 1 0 null 0 -52.56 1.4656 null null null COC(CCC[CH](C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C NFGXHKASABOEEW-LDRANXPESA-N 34839;39257 InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+ C14308 cpd10008 MNXM37897 5,6,7,8-Tetrahydro-2-naphthol 5,6,7,8-Tetrahydro-2-naphthol C10H12O 148 ModelSEED 0 1 0 null 0 6.5 1.65688 null null null Oc1ccc2c(c1)CCCC2 UMKXSOXZAXIOPJ-UHFFFAOYSA-N 34448 InChI=1S/C10H12O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h5-7,11H,1-4H2 C14309 cpd10009 MNXM76558 Picloram Picloram C6H2Cl3N2O2 239 ModelSEED -1 1 0 null 0 -42.11 2.37217 null null null [O-]C(=O)c1nc(Cl)c(c(c1Cl)N)Cl NQQVFXUMIDALNH-UHFFFAOYSA-M 34922 InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)/p-1 C14310 cpd10010 MNXM37727 4-Propylphenol 4-Propylphenol C9H12O 136 ModelSEED 0 1 0 null 0 -8.29 0.879257 null null null CCCc1ccc(cc1)O KLSLBUSXWBJMEC-UHFFFAOYSA-N HMDB32625 34434 InChI=1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3 C14311 cpd10011 MNXM78207 Propazine Propazine C9H16ClN5 229 ModelSEED 0 1 0 null 0 54.84 2.40035 null null null CC(Nc1nc(NC(C)C)nc(n1)Cl)C WJNRPILHGGKWCK-UHFFFAOYSA-N 38067;26297;34937 InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) C14312 cpd10012 MNXM14450 3',4',7-Trihydroxyisoflavone 3',4',7-Trihydroxyisoflavone C15H10O5 270 ModelSEED 0 1 0 null 0 -108.04 2.33062 null null null [O-]c1ccc2c(c1)occ(c2=O)c1ccc(c(c1)O)O DDKGKOOLFLYZDL-UHFFFAOYSA-M HMDB41655 50399;33177;34315 InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H/p-1 C14313 cpd10013 MNXM6128 6-Hydroxydaidzein 6-Hydroxydaidzein C15H9O5 269 ModelSEED -1 1 0 null 0 -99.34 2.49495 null null null Oc1ccc(cc1)c1coc2c(c1=O)cc(c(c2)[O-])O GYLUFQJZYAJQDI-UHFFFAOYSA-M HMDB31715 74957;34358 InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,16-18H/p-1 C14314 CPD-6998 cpd10014 MNXM6152 Anthracene Anthracene C14H10 178 ModelSEED 0 1 0 null 0 52.882 4.06373 null null null c1ccc2c(c1)cc1c(c2)cccc1 MWPLVEDNUUSJAV-UHFFFAOYSA-N 35298;29862;34538;40737 InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H C14315 cpd10015 MNXM81577 SB 218655 SB 218655 C17H16FN5 309 ModelSEED 0 1 0 null 0 122.77 3.43483 null null null Fc1ccc(cc1)c1ncn(c1c1ccnc(n1)N)CC1CC1 DFEYXQGDDCDXJK-UHFFFAOYSA-O 45452 InChI=1S/C17H16FN5/c18-13-5-3-12(4-6-13)15-16(14-7-8-20-17(19)22-14)23(10-21-15)9-11-1-2-11/h3-8,10-11H,1-2,9H2,(H2,19,20,22)/p+1 C14316 cpd10016 MNXM725475 Benz[a]anthracene Benz[a]anthracene C18H12 228 ModelSEED 0 1 0 null 0 62.693 5.88113 null null null c1ccc2c(c1)cc1c(c2)ccc2c1cccc2 DXBHBZVCASKNBY-UHFFFAOYSA-N 51348;33088;34557 InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H C14317 cpd10017 MNXM43550 1,12-Benzoperylene 1,12-Benzoperylene C22H12 276 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1cc2ccc3c4c2c(c1)c1cccc2c1c4c(cc3)cc2 GYFAGKUZYNFMBN-UHFFFAOYSA-N 34568 InChI=1S/C22H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-12H C14318 cpd10018 MNXM82679 SR 141716 SR 141716 C22H21Cl3N4O 462 ModelSEED 0 1 0 null 0 105.67 3.2371 null null null Clc1ccc(cc1)c1c(C)c(nn1c1ccc(cc1Cl)Cl)C(=O)NN1CCCCC1 JZCPYUJPEARBJL-UHFFFAOYSA-N HMDB15623 34967 InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30) C14319 cpd10019 MNXM43538 3,4-Benzfluoranthene 3,4-Benzfluoranthene C20H12 252 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)c1cc3ccccc3c3c1c2ccc3 FTOVXSOBNPWTSH-UHFFFAOYSA-N 34565 InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H C14320 cpd10020 MNXM43552 Benzo[k]fluoranthene Benzo[k]fluoranthene C20H12 252 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)cc1c(c2)c2c3c1cccc3ccc2 HAXBIWFMXWRORI-UHFFFAOYSA-N 34569 InChI=1S/C20H12/c1-2-6-15-12-19-17-10-4-8-13-7-3-9-16(20(13)17)18(19)11-14(15)5-1/h1-12H C14321 cpd10021 MNXM46520 Chlorpyrifos Chlorpyrifos C9H11Cl3NO3PS 349 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC SBPBAQFWLVIOKP-UHFFFAOYSA-N HMDB41856 34631 InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 C14322 CPD-8963 cpd10022 MNXM63689 Sutan Sutan C11H23NOS 217 ModelSEED 0 1 0 null 0 -24.06 1.63445 null null null CCSC(=O)N(CC(C)C)CC(C)C BMTAFVWTTFSTOG-UHFFFAOYSA-N 34594 InChI=1S/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3 C14323 N-BUTYLATE cpd10023 MNXM724569 Diazinon Diazinon C12H21N2O3PS 304 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC FHIVAFMUCKRCQO-UHFFFAOYSA-N HMDB32943 34682 InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 C14324 CPD-8965 cpd10024 MNXM50413 Dibenz[a,h]anthracene Dibenz[a,h]anthracene C22H14 278 ModelSEED 0 1 0 null 0 72.504 7.72641 null null null c1ccc2c(c1)c1cc3ccc4c(c3cc1cc2)cccc4 LHRCREOYAASXPZ-UHFFFAOYSA-N 35299;18901;34684 InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H C14325 cpd10025 MNXM724603 Dimethoate Dimethoate C5H12NO3PS2 229 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNC(=O)CSP(=S)(OC)OC MCWXGJITAZMZEV-UHFFFAOYSA-N 34714 InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) C14326 cpd10026 MNXM56105 Heptachlor epoxide Heptachlor epoxide C10H5Cl7O 386 ModelSEED 0 1 0 null 0 -39.71 10.1654 null null null Cl[CH]1[CH]2O[CH]2[CH]2[CH]1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl ZXFXBSWRVIQKOD-UHFFFAOYSA-N 34786 InChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H C14327 cpd10027 MNXM13824 o-Dichlorobenzene o-Dichlorobenzene C6H4Cl2 146 ModelSEED 0 1 0 null 0 20.78 1.24642 null null null Clc1ccccc1Cl RFFLAFLAYFXFSW-UHFFFAOYSA-N 35290;32498;34045 InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H C14328 O-DICHLOROBENZENE cpd10028 MNXM32160 1,2-Dimethylnaphthalene 1,2-Dimethylnaphthalene C12H12 156 ModelSEED 0 1 0 null 0 39.811 2.31319 null null null Cc1ccc2c(c1C)cccc2 QNLZIZAQLLYXTC-UHFFFAOYSA-N 34052 InChI=1S/C12H12/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-8H,1-2H3 C14329 cpd10029 MNXM34618 2,6-Dimethylnaphthalene 2,6-Dimethylnaphthalene C12H12 156 ModelSEED 0 1 0 null 0 39.811 2.31319 null null null Cc1ccc2c(c1)ccc(c2)C YGYNBBAUIYTWBF-UHFFFAOYSA-N HMDB59764 34251 InChI=1S/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3 C14330 cpd10030 MNXM37381 Chlorocresol Chlorocresol C7H7ClO 142 ModelSEED 0 1 0 null 0 -16.89 1.12652 null null null Oc1ccc(c(c1)C)Cl CFKMVGJGLGKFKI-UHFFFAOYSA-N 34395 InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3 C14331 cpd10031 MNXM724975 Metribuzin Metribuzin C8H14N4OS 214 ModelSEED 0 1 0 null 0 9.75 1.92217 null null null CSc1nnc(c(=O)n1N)C(C)(C)C FOXFZRUHNHCZPX-UHFFFAOYSA-N 34846 InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 C14332 cpd10032 MNXM78266 Pronamide Pronamide C12H11Cl2NO 255 ModelSEED 0 1 0 null 0 89.25 5.49893 null null null C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C PHNUZKMIPFFYSO-UHFFFAOYSA-N 34935 InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) C14333 cpd10033 MNXM78236 Aprocarb Aprocarb C11H15NO3 209 ModelSEED 0 1 0 null 0 -74.55 1.25527 null null null CNC(=O)Oc1ccccc1OC(C)C ISRUGXGCCGIOQO-UHFFFAOYSA-N 34938 InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) C14334 cpd10034 MNXM9067 Pyrene Pyrene C16H10 202 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1cc2ccc3c4c2c(c1)ccc4ccc3 BBEAQIROQSPTKN-UHFFFAOYSA-N HMDB42002 39106;29860;34940 InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H C14335 cpd10035 MNXM32132 1,2-Dibromo-3-chloropropane 1,2-Dibromo-3-chloropropane C3H5Br2Cl 236 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC[CH](CBr)Br WBEJYOJJBDISQU-UHFFFAOYSA-N 34044 InChI=1S/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2 C14336 cpd10036 MNXM40815 Allethrin Allethrin C19H26O3 302 ModelSEED 0 1 0 null 0 -12.74 2.17431 null null null C=CCC1=C(C)[CH](CC1=O)OC(=O)[CH]1[CH](C1(C)C)C=C(C)C ZCVAOQKBXKSDMS-UHFFFAOYSA-N 34572 InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3 C14337 cpd10037 MNXM73140 PCNB PCNB C6Cl5NO2 293 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1c(Cl)c(N(=O)=O)c(c(c1Cl)Cl)Cl LKPLKUMXSAEKID-UHFFFAOYSA-N 34908 InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9 C14338 cpd10038 MNXM35997 3,3'-Dimethylbisphenol A 3,3'-Dimethylbisphenol A C17H20O2 256 ModelSEED 0 1 0 null 0 -19.2 2.14364 null null null Oc1ccc(cc1C)C(c1ccc(c(c1)C)O)(C)C YMTYZTXUZLQUSF-UHFFFAOYSA-N 34321 InChI=1S/C17H20O2/c1-11-9-13(5-7-15(11)18)17(3,4)14-6-8-16(19)12(2)10-14/h5-10,18-19H,1-4H3 C14339 cpd10039 MNXM37710 4-Phenethylphenol 4-Phenethylphenol C14H14O 198 ModelSEED 0 1 0 null 0 26.96 1.60054 null null null Oc1ccc(cc1)CCc1ccccc1 YTLSTADDHMJUMW-UHFFFAOYSA-N 34378 InChI=1S/C14H14O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11,15H,6-7H2 C14340 cpd10040 MNXM37081 4,4'-Dihydroxybibenzyl 4,4'-Dihydroxybibenzyl C14H14O2 214 ModelSEED 0 1 0 null 0 -12.52 1.71824 null null null Oc1ccc(cc1)CCc1ccc(cc1)O URFNSYWAGGETFK-UHFFFAOYSA-N 34366 InChI=1S/C14H14O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10,15-16H,1-2H2 C14341 cpd10041 MNXM44345 3-Phenylphenol 3-Phenylphenol C12H10O 170 ModelSEED 0 1 0 null 0 23.72 1.59087 null null null Oc1cccc(c1)c1ccccc1 UBXYXCRCOKCZIT-UHFFFAOYSA-N 34338 InChI=1S/C12H10O/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,13H C14342 cpd10042 MNXM725815 Trifluralin Trifluralin C13H16F3N3O4 335 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CCC ZSDSQXJSNMTJDA-UHFFFAOYSA-N 35027 InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3 C14343 cpd10043 MNXM37005 4',6-Dihydroxyflavone 4',6-Dihydroxyflavone C15H10O4 254 ModelSEED 0 1 0 null 0 -68.56 2.22009 null null null Oc1ccc(cc1)c1cc(=O)c2c(o1)ccc(c2)O FFULTBKXWHYHFQ-UHFFFAOYSA-N 34359 InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)15-8-13(18)12-7-11(17)5-6-14(12)19-15/h1-8,16-17H C14344 cpd10044 MNXM44451 Bisphenol A dimethacrylate Bisphenol A dimethacrylate C23H24O4 364 ModelSEED 0 1 0 null 0 -48.8 2.25609 null null null O=C(C(=C)C)Oc1ccc(cc1)C(c1ccc(cc1)OC(=O)C(=C)C)(C)C QUZSUMLPWDHKCJ-UHFFFAOYSA-N 34579 InChI=1S/C23H24O4/c1-15(2)21(24)26-19-11-7-17(8-12-19)23(5,6)18-9-13-20(14-10-18)27-22(25)16(3)4/h7-14H,1,3H2,2,4-6H3 C14345 cpd10045 MNXM44449 Bisphenol A bis(chloroformate) Bisphenol A bis(chloroformate) C17H14Cl2O4 352 ModelSEED 0 1 0 null 0 -98.3 2.10214 null null null ClC(=O)Oc1ccc(cc1)C(c1ccc(cc1)OC(=O)Cl)(C)C MMWCQWOKHLEYSP-UHFFFAOYSA-N 34576 InChI=1S/C17H14Cl2O4/c1-17(2,11-3-7-13(8-4-11)22-15(18)20)12-5-9-14(10-6-12)23-16(19)21/h3-10H,1-2H3 C14346 cpd10046 MNXM44447 Bisphenol A ethoxylate Bisphenol A ethoxylate C19H24O4 316 ModelSEED 0 1 0 null 0 -55.86 1.96138 null null null OCCOc1ccc(cc1)C(c1ccc(cc1)OCCO)(C)C UUAGPGQUHZVJBQ-UHFFFAOYSA-N 34577 InChI=1S/C19H24O4/c1-19(2,15-3-7-17(8-4-15)22-13-11-20)16-5-9-18(10-6-16)23-14-12-21/h3-10,20-21H,11-14H2,1-2H3 C14347 cpd10047 MNXM44450 Bisphenol A diglycidyl ether Bisphenol A diglycidyl ether C21H24O4 340 ModelSEED 0 1 0 null 0 -4.46 4.13648 null null null CC(c1ccc(cc1)OC[CH]1OC1)(c1ccc(cc1)OC[CH]1OC1)C LCFVJGUPQDGYKZ-UHFFFAOYSA-N HMDB32737 34578 InChI=1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3 C14348 cpd10048 MNXM32009 Bisphenol E Bisphenol E C14H14O2 214 ModelSEED 0 1 0 null 0 -14.33 1.71953 null null null C[CH](c1ccc(cc1)O)c1ccc(cc1)O HCNHNBLSNVSJTJ-UHFFFAOYSA-N 34029 InChI=1S/C14H14O2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-10,15-16H,1H3 C14349 cpd10049 MNXM34335 Bisphenol AF Bisphenol AF C15H10F6O2 336 ModelSEED 0 1 0 null 0 10000000 10000000 null null null FC(C(C(F)(F)F)(c1ccc(cc1)O)c1ccc(cc1)O)(F)F ZFVMWEVVKGLCIJ-UHFFFAOYSA-N 72754 InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H C14350 CPD-18835 cpd10050 MNXM37364 4-Butoxyphenol 4-Butoxyphenol C10H14O2 166 ModelSEED 0 1 0 null 0 -29.87 0.98899 null null null CCCCOc1ccc(cc1)O MBGGFXOXUIDRJD-UHFFFAOYSA-N 34392 InChI=1S/C10H14O2/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7,11H,2-3,8H2,1H3 C14351 cpd10051 MNXM38581 6-Bromo-2-naphthol 6-Bromo-2-naphthol C10H7BrO 223 ModelSEED 0 1 0 null 0 4.431 2.48165 null null null Oc1ccc2c(c1)ccc(c2)Br YLDFTMJPQJXGSS-UHFFFAOYSA-N 34466 InChI=1S/C10H7BrO/c11-9-3-1-8-6-10(12)4-2-7(8)5-9/h1-6,12H C14352 cpd10052 MNXM34953 2-Chlorobiphenyl 2-Chlorobiphenyl C12H9Cl 188 ModelSEED 0 1 0 null 0 57.84 1.64106 null null null Clc1ccccc1c1ccccc1 LAXBNTIAOJWAOP-UHFFFAOYSA-N 34269 InChI=1S/C12H9Cl/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H C14353 cpd10053 MNXM34565 2,5-Dichlorobiphenyl 2,5-Dichlorobiphenyl C12H8Cl2 222 ModelSEED 0 1 0 null 0 52.48 1.88953 null null null Clc1ccc(c(c1)c1ccccc1)Cl KKQWHYGECTYFIA-UHFFFAOYSA-N 34246 InChI=1S/C12H8Cl2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H C14354 cpd10054 MNXM34601 2,6-Dichlorobiphenyl 2,6-Dichlorobiphenyl C12H8Cl2 222 ModelSEED 0 1 0 null 0 52.48 1.88953 null null null Clc1cccc(c1c1ccccc1)Cl IYZWUWBAFUBNCH-UHFFFAOYSA-N 34249 InChI=1S/C12H8Cl2/c13-10-7-4-8-11(14)12(10)9-5-2-1-3-6-9/h1-8H C14355 cpd10055 MNXM36105 3,5-Dichlorobiphenyl 3,5-Dichlorobiphenyl C12H8Cl2 222 ModelSEED 0 1 0 null 0 52.48 1.88953 null null null Clc1cc(Cl)cc(c1)c1ccccc1 QHZSDTDMQZPUKC-UHFFFAOYSA-N 34326 InChI=1S/C12H8Cl2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-8H C14356 cpd10056 MNXM34381 2,3,4-Trichlorobiphenyl 2,3,4-Trichlorobiphenyl C12H7Cl3 256 ModelSEED 0 1 0 null 0 50.96 2.3552 null null null Clc1ccc(c(c1Cl)Cl)c1ccccc1 IUYHQGMDSZOPDZ-UHFFFAOYSA-N 34222 InChI=1S/C12H7Cl3/c13-10-7-6-9(11(14)12(10)15)8-4-2-1-3-5-8/h1-7H C14357 cpd10057 MNXM34358 2,3',5-Trichlorobiphenyl 2,3',5-Trichlorobiphenyl C12H7Cl3 256 ModelSEED 0 1 0 null 0 47.12 2.245 null null null Clc1ccc(c(c1)c1cccc(c1)Cl)Cl ONNCPBRWFSKDMQ-UHFFFAOYSA-N 34215 InChI=1S/C12H7Cl3/c13-9-3-1-2-8(6-9)11-7-10(14)4-5-12(11)15/h1-7H C14358 cpd10058 MNXM34394 2,3,6-Trichlorobiphenyl 2,3,6-Trichlorobiphenyl C12H7Cl3 256 ModelSEED 0 1 0 null 0 49.04 2.27305 null null null Clc1ccc(c(c1c1ccccc1)Cl)Cl LVROLHVSYNLFBE-UHFFFAOYSA-N 34225 InChI=1S/C12H7Cl3/c13-9-6-7-10(14)12(15)11(9)8-4-2-1-3-5-8/h1-7H C14359 cpd10059 MNXM34296 2,2',4,5-Tetrachlorobiphenyl 2,2',4,5-Tetrachlorobiphenyl C12H6Cl4 290 ModelSEED 0 1 0 null 0 43.68 2.68866 null null null Clc1cc(Cl)c(cc1c1ccccc1Cl)Cl XBTHILIDLBPRPM-UHFFFAOYSA-N 34205 InChI=1S/C12H6Cl4/c13-9-4-2-1-3-7(9)8-5-11(15)12(16)6-10(8)14/h1-6H C14360 cpd10060 MNXM34371 2,3,4,4'-Tetrachlorobiphenyl 2,3,4,4'-Tetrachlorobiphenyl C12H6Cl4 290 ModelSEED 0 1 0 null 0 45.6 2.75846 null null null Clc1ccc(cc1)c1ccc(c(c1Cl)Cl)Cl XLDBTRJKXLKYTC-UHFFFAOYSA-N 34218 InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)9-5-6-10(14)12(16)11(9)15/h1-6H C14361 cpd10061 MNXM34375 2,3,4,5-Tetrachlorobiphenyl 2,3,4,5-Tetrachlorobiphenyl C12H6Cl4 290 ModelSEED 0 1 0 null 0 47.52 2.87102 null null null Clc1cc(c2ccccc2)c(c(c1Cl)Cl)Cl HLQDGCWIOSOMDP-UHFFFAOYSA-N 34221 InChI=1S/C12H6Cl4/c13-9-6-8(7-4-2-1-3-5-7)10(14)12(16)11(9)15/h1-6H C14362 cpd10062 MNXM34387 2,3,5,6-Tetrachlorobiphenyl 2,3,5,6-Tetrachlorobiphenyl C12H6Cl4 290 ModelSEED 0 1 0 null 0 45.6 2.75846 null null null Clc1cc(Cl)c(c(c1Cl)c1ccccc1)Cl BLAYIQLVUNIICD-UHFFFAOYSA-N 34224 InChI=1S/C12H6Cl4/c13-8-6-9(14)12(16)10(11(8)15)7-4-2-1-3-5-7/h1-6H C14363 cpd10063 MNXM34477 2,4,4',6-Tetrachlorobiphenyl 2,4,4',6-Tetrachlorobiphenyl C12H6Cl4 290 ModelSEED 0 1 0 null 0 41.76 2.66498 null null null Clc1ccc(cc1)c1c(Cl)cc(cc1Cl)Cl RZFZBHKDGHISSH-UHFFFAOYSA-N 34233 InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)12-10(15)5-9(14)6-11(12)16/h1-6H C14364 cpd10064 MNXM34367 2,3,3',4,5-Pentachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl C12H5Cl5 324 ModelSEED 0 1 0 null 0 42.16 3.30111 null null null Clc1cccc(c1)c1cc(Cl)c(c(c1Cl)Cl)Cl BQENMISTWGTJIJ-UHFFFAOYSA-N 34216 InChI=1S/C12H5Cl5/c13-7-3-1-2-6(4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H C14365 cpd10065 MNXM34372 2,3,4,5,6-Pentachlorobiphenyl 2,3,4,5,6-Pentachlorobiphenyl C12H5Cl5 324 ModelSEED 0 1 0 null 0 44.08 3.43285 null null null Clc1c(c2ccccc2)c(Cl)c(c(c1Cl)Cl)Cl GGMPTLAAIUQMIE-UHFFFAOYSA-N 34219 InChI=1S/C12H5Cl5/c13-8-7(6-4-2-1-3-5-6)9(14)11(16)12(17)10(8)15/h1-5H C14366 cpd10066 MNXM34278 2,2',3,3',5,5'-Hexachlorobiphenyl 2,2',3,3',5,5'-Hexachlorobiphenyl C12H4Cl6 358 ModelSEED 0 1 0 null 0 34.88 3.67568 null null null Clc1cc(Cl)c(c(c1)c1cc(Cl)cc(c1Cl)Cl)Cl AJKLKINFZLWHQE-UHFFFAOYSA-N 34197 InChI=1S/C12H4Cl6/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4H C14367 cpd10067 MNXM48851 Decachlorobiphenyl Decachlorobiphenyl C12Cl10 494 ModelSEED 0 1 0 null 0 24.96 6.32669 null null null Clc1c(c2c(Cl)c(Cl)c(c(c2Cl)Cl)Cl)c(Cl)c(c(c1Cl)Cl)Cl ONXPZLFXDMAPRO-UHFFFAOYSA-N 34666 InChI=1S/C12Cl10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16 C14368 cpd10068 MNXM34280 2,2',3,3',6,6'-Hexachlorobiphenyl 2,2',3,3',6,6'-Hexachlorobiphenyl C12H4Cl6 358 ModelSEED 0 1 0 null 0 34.88 3.67568 null null null Clc1ccc(c(c1c1c(Cl)ccc(c1Cl)Cl)Cl)Cl FZFUUSROAHKTTF-UHFFFAOYSA-N 34199 InChI=1S/C12H4Cl6/c13-5-1-3-7(15)11(17)9(5)10-6(14)2-4-8(16)12(10)18/h1-4H C14369 cpd10069 MNXM35118 2,4-Dichloro-6-phenylphenol 2,4-Dichloro-6-phenylphenol C12H8Cl2O 238 ModelSEED 0 1 0 null 0 13 2.04095 null null null Clc1cc(Cl)c(c(c1)c1ccccc1)O AFXPPGXJWHJULD-UHFFFAOYSA-M 34279 InChI=1S/C12H8Cl2O/c13-9-6-10(12(15)11(14)7-9)8-4-2-1-3-5-8/h1-7,15H/p-1 C14370 cpd10070 MNXM37490 3,5-Dichloro-4-hydroxybiphenyl 3,5-Dichloro-4-hydroxybiphenyl C12H7Cl2O 237 ModelSEED -1 1 0 null 0 21.7 2.24097 null null null Clc1cc(cc(c1[O-])Cl)c1ccccc1 HHFXDKAXCKUSIV-UHFFFAOYSA-M 34419 InChI=1S/C12H8Cl2O/c13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8/h1-7,15H/p-1 C14371 cpd10071 MNXM35114 2',3',4',5,5'-Pentachloro-2-hydroxybiphenyl 2',3',4',5,5'-Pentachloro-2-hydroxybiphenyl C12H5Cl5O 340 ModelSEED 0 1 0 null 0 2.68 3.49303 null null null Clc1ccc(c(c1)c1cc(Cl)c(c(c1Cl)Cl)Cl)O YIRXIYMPZUSPOV-UHFFFAOYSA-N 34278 InChI=1S/C12H5Cl5O/c13-5-1-2-9(18)6(3-5)7-4-8(14)11(16)12(17)10(7)15/h1-4,18H C14372 cpd10072 MNXM37482 2,2',3',4',5'-Pentachloro-4-biphenylol 2,2',3',4',5'-Pentachloro-4-biphenylol C12H5Cl5O 340 ModelSEED 0 1 0 null 0 2.68 3.49303 null null null Oc1ccc(c(c1)Cl)c1cc(Cl)c(c(c1Cl)Cl)Cl OYJXPELCPNFWNN-UHFFFAOYSA-N InChI=1S/C12H5Cl5O/c13-8-3-5(18)1-2-6(8)7-4-9(14)11(16)12(17)10(7)15/h1-4,18H C14373 cpd10073 MNXM37483 2,2',3',4',6'-Pentachloro-4-biphenylol 2,2',3',4',6'-Pentachloro-4-biphenylol C12H5Cl5O 340 ModelSEED 0 1 0 null 0 0.76 3.40111 null null null Oc1ccc(c(c1)Cl)c1c(Cl)cc(c(c1Cl)Cl)Cl BFEKLMSBXGRXSD-UHFFFAOYSA-N 34413 InChI=1S/C12H5Cl5O/c13-7-3-5(18)1-2-6(7)10-8(14)4-9(15)11(16)12(10)17/h1-4,18H C14374 cpd10074 MNXM37484 2,2',3',5',6'-Pentachloro-4-biphenylol 2,2',3',5',6'-Pentachloro-4-biphenylol C12H5Cl5O 340 ModelSEED 0 1 0 null 0 0.76 3.40111 null null null Oc1ccc(c(c1)Cl)c1c(Cl)c(Cl)cc(c1Cl)Cl OAQUWXNGKQXRIX-UHFFFAOYSA-N InChI=1S/C12H5Cl5O/c13-7-3-5(18)1-2-6(7)10-11(16)8(14)4-9(15)12(10)17/h1-4,18H C14375 cpd10075 MNXM37487 2,2',4',6'-Tetrachloro-4-biphenylol 2,2',4',6'-Tetrachloro-4-biphenylol C12H6Cl4O 306 ModelSEED 0 1 0 null 0 2.28 2.85829 null null null Oc1ccc(c(c1)Cl)c1c(Cl)cc(cc1Cl)Cl QNOGRXAVIRHWCY-UHFFFAOYSA-N 34417 InChI=1S/C12H6Cl4O/c13-6-3-10(15)12(11(16)4-6)8-2-1-7(17)5-9(8)14/h1-5,17H C14376 cpd10076 MNXM37477 2,3,3',4',5-Pentachloro-4-biphenylol 2,3,3',4',5-Pentachloro-4-biphenylol C12H5Cl5O 340 ModelSEED 0 1 0 null 0 2.68 3.49303 null null null Oc1ccc(cc1Cl)c1cc(Cl)c(c(c1Cl)Cl)Cl CGAILIYIKMFHPA-UHFFFAOYSA-N InChI=1S/C12H5Cl5O/c13-7-3-5(1-2-9(7)18)6-4-8(14)11(16)12(17)10(6)15/h1-4,18H C14377 cpd10077 MNXM37478 2',3,3',4',6'-Pentachloro-4-biphenylol 2',3,3',4',6'-Pentachloro-4-biphenylol C12H5Cl5O 340 ModelSEED 0 1 0 null 0 0.76 3.40111 null null null Clc1cc(Cl)c(c(c1c1ccc(c(c1)Cl)O)Cl)Cl QLPPOBFMEBKBOZ-UHFFFAOYSA-N InChI=1S/C12H5Cl5O/c13-6-3-5(1-2-9(6)18)10-7(14)4-8(15)11(16)12(10)17/h1-4,18H C14378 cpd10078 MNXM37479 2',3,3',5',6'-Pentachloro-4-biphenylol 2',3,3',5',6'-Pentachloro-4-biphenylol C12H5Cl5O 340 ModelSEED 0 1 0 null 0 0.76 3.40111 null null null Clc1cc(ccc1O)c1c(Cl)c(Cl)cc(c1Cl)Cl VQCLALDVRKEBBH-UHFFFAOYSA-N InChI=1S/C12H5Cl5O/c13-6-3-5(1-2-9(6)18)10-11(16)7(14)4-8(15)12(10)17/h1-4,18H C14379 cpd10079 MNXM37480 2',3,4',6'-Tetrachloro-4-biphenylol 2',3,4',6'-Tetrachloro-4-biphenylol C12H6Cl4O 306 ModelSEED 0 1 0 null 0 2.28 2.85829 null null null Clc1cc(Cl)c(c(c1)Cl)c1ccc(c(c1)Cl)O WWRVCWDZLRVHCD-UHFFFAOYSA-N InChI=1S/C12H6Cl4O/c13-7-4-9(15)12(10(16)5-7)6-1-2-11(17)8(14)3-6/h1-5,17H C14380 cpd10081 MNXM37485 2,2',3,4',5,5',6-Heptachloro-4-biphenylol 2,2',3,4',5,5',6-Heptachloro-4-biphenylol C12H2Cl7O 407 ModelSEED -1 1 0 null 0 0.66 4.54056 null null null Clc1cc(Cl)c(cc1c1c(Cl)c(Cl)c(c(c1Cl)Cl)[O-])Cl RPXRFGDJHIVRSM-UHFFFAOYSA-M 34415 InChI=1S/C12H3Cl7O/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2,20H/p-1 C14382 cpd10082 MNXM33526 16-Ketoestradiol 16-Ketoestradiol C18H22O3 286 ModelSEED 0 1 0 null 0 -56.82 4.25773 null null null O=C1C[C@@H]2[C@]([C@H]1O)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O KJDGFQJCHFJTRH-YONAWACDSA-N HMDB00406 34165 InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,17,19,21H,2,4,6-7,9H2,1H3/t13-,14-,15+,17+,18+/m1/s1 C14383 cpd10083 MNXM43539 Benzo[b]fluorene Benzo[b]fluorene C17H12 216 ModelSEED 0 1 0 null 0 83.191 3.48685 null null null c1ccc2c(c1)c1cc3ccccc3cc1C2 HAPOJKSPCGLOOD-UHFFFAOYSA-N 34566 InChI=1S/C17H12/c1-2-6-13-11-17-15(9-12(13)5-1)10-14-7-3-4-8-16(14)17/h1-9,11H,10H2 C14384 cpd10084 MNXM35056 o-Ethylphenol o-Ethylphenol C8H10O 122 ModelSEED 0 1 0 null 0 -9.91 0.866006 null null null CCc1ccccc1O IXQGCWUGDFDQMF-UHFFFAOYSA-N 34275 InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3 C14385 CPD-14170 cpd10085 MNXM36436 3-Ethylphenol 3-Ethylphenol C8H10O 122 ModelSEED 0 1 0 null 0 -9.91 0.866006 null null null CCc1cccc(c1)O HMNKTRSOROOSPP-UHFFFAOYSA-N HMDB59873 34332 InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3 C14386 cpd10086 MNXM74938 Sumithrin Sumithrin C23H26O3 350 ModelSEED 0 1 0 null 0 13.49 2.46329 null null null CC(=C[CH]1[CH](C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C SBNFWQZLDJGRLK-UHFFFAOYSA-N 34916 InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3 C14387 cpd10087 MNXM725170 Permethrin Permethrin C21H20Cl2O3 390 ModelSEED 0 1 0 null 0 6.43 2.59384 null null null ClC(=C[CH]1[CH](C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl RLLPVAHGXHCWKJ-UHFFFAOYSA-N HMDB15604 34911 InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3 C14388 cpd10088 MNXM32003 Monohydroxymethoxychlor Monohydroxymethoxychlor C15H13Cl3O2 330 ModelSEED 0 1 0 null 0 -5.56 1.98421 null null null COc1ccc(cc1)[CH](C(Cl)(Cl)Cl)c1ccc(cc1)O BUZUQNXGKRJIJT-UHFFFAOYSA-N 34026 InChI=1S/C15H13Cl3O2/c1-20-13-8-4-11(5-9-13)14(15(16,17)18)10-2-6-12(19)7-3-10/h2-9,14,19H,1H3 C14389 cpd10089 MNXM8711 hpal Heptanal C7H14O 114 ModelSEED 0 1 0 null 0 -25.95 0.481142 null null null CCCCCCC=O FXHGMKSSBGDXIY-UHFFFAOYSA-N HMDB31475 34787 InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3 C14390 hpal CPD-7620 cpd10090 MNXM50615 Diethylstilbestrol dimethyl ether Diethylstilbestrol dimethyl ether C20H24O2 296 ModelSEED 0 1 0 null 0 31.24 2.25122 null null null CC/C(=C(\c1ccc(cc1)OC)/CC)/c1ccc(cc1)OC VQOAQMIKPYNCMV-FMQUCBEESA-N 34701 InChI=1S/C20H24O2/c1-5-19(15-7-11-17(21-3)12-8-15)20(6-2)16-9-13-18(22-4)14-10-16/h7-14H,5-6H2,1-4H3/b20-19+ C14391 cpd10091 MNXM52435 Equilin Equilin C18H20O2 268 ModelSEED 0 1 0 null 0 2.4 3.98491 null null null Oc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2([C@H]1CCC2=O)C WKRLQDKEXYKHJB-HFTRVMKXSA-N 42309;34740;42304 InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1 C14392 cpd10092 MNXM43679 Benzylparaben Benzylparaben C14H12O3 228 ModelSEED 0 1 0 null 0 -51.51 1.66562 null null null Oc1ccc(cc1)C(=O)OCc1ccccc1 MOZDKDIOPSPTBH-UHFFFAOYSA-N 34571 InChI=1S/C14H12O3/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9,15H,10H2 C14393 cpd10093 MNXM10227 4-Nitrotoluene 4-Nitrotoluene C7H7NO2 137 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1ccc(cc1)N(=O)=O ZPTVNYMJQHSSEA-UHFFFAOYSA-N 35227;20461;33097;34431 InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3 C14394 CPD-701 cpd10094 MNXM41489 2-Phenylpropene 2-Phenylpropene C9H10 118 ModelSEED 0 1 0 null 0 49.38 1.33803 null null null CC(=C)c1ccccc1 XYLMUPLGERFSHI-UHFFFAOYSA-N HMDB59899 35060 InChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3 C14395 cpd10095 MNXM47900 Cumene Cumene C9H12 120 ModelSEED 0 1 0 null 0 33.06 1.19215 null null null CC(c1ccccc1)C RWGFKTVRMDUZSP-UHFFFAOYSA-N HMDB34029 34656 InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3 C14396 CPD0-2360 cpd10096 MNXM1398 Dinitrochlorobenzene Dinitrochlorobenzene C6H3ClN2O4 202 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1ccc(c(c1)N(=O)=O)Cl VYZAHLCBVHPDDF-UHFFFAOYSA-N 176044;3301954 34718 InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H C14397 1-CHLORO-24-DINITROBENZENE cpd10097 MNXM52822 Ethylenethiourea Ethylenethiourea C3H6N2S 102 ModelSEED 0 1 0 null 0 10000000 10000000 null null null S=C1NCCN1 PDQAZBWRQCGBEV-UHFFFAOYSA-N 34750 InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6) C14398 cpd10098 MNXM32272 1,3-Dichloro-2-propanol 1,3-Dichloro-2-propanol C3H6Cl2O 128 ModelSEED 0 1 0 null 0 -56.58 0.99778 null null null ClCC(CCl)O DEWLEGDTCGBNGU-UHFFFAOYSA-N 18917;34059 InChI=1S/C3H6Cl2O/c4-1-3(6)2-5/h3,6H,1-2H2 C14399 cpd10099 MNXM13820 1,2,3-Trichloropropane 1,2,3-Trichloropropane C3H5Cl3 146 ModelSEED 0 1 0 null 0 -21.44 1.35891 null null null ClCC(CCl)Cl CFXQEHVMCRXUSD-UHFFFAOYSA-N 34036 InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2 C14400 cpd10100 MNXM6679 2,4-Diaminotoluene 2,4-Diaminotoluene C7H10N2 122 ModelSEED 0 1 0 null 0 36.07 1.23017 null null null Nc1ccc(c(c1)N)C VOZKAJLKRJDJLL-UHFFFAOYSA-N HMDB41799 34237 InChI=1S/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3 C14401 cpd10101 MNXM32202 o-Phenylenediamine o-Phenylenediamine C6H8N2 108 ModelSEED 0 1 0 null 0 37.7 1.07366 null null null Nc1ccccc1N GEYOCULIXLDCMW-UHFFFAOYSA-N 34043 InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2 C14402 CPD-9107 cpd10102 MNXM65857 o-Toluidine o-Toluidine C7H9N 107 ModelSEED 0 1 0 null 0 32.01 0.914299 null null null Cc1ccccc1N RNVCVTLRINQCPJ-UHFFFAOYSA-N HMDB41965 66892 InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 C14403 CPD-18953 cpd10103 MNXM34496 2,4-DB 2,4-DB C10H9Cl2O3 247 ModelSEED -1 1 0 null 0 -80.56 1.42257 null null null [O-]C(=O)CCCOc1ccc(cc1Cl)Cl YIVXMZJTEQBPQO-UHFFFAOYSA-M 73173;34376 InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14)/p-1 C14404 cpd10104 MNXM63960 N-Phenyl-1-naphthylamine N-Phenyl-1-naphthylamine C16H13N 219 ModelSEED 0 1 0 null 0 83.511 2.64538 null null null c1ccc(cc1)Nc1cccc2c1cccc2 XQVWYOYUZDUNRW-UHFFFAOYSA-N 34876 InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H C14405 cpd10105 MNXM36679 3-Nitrofluoranthene 3-Nitrofluoranthene C16H9NO2 247 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1ccc2c3c1cccc3c1c2cccc1 PIHGQKMEAMSUNA-UHFFFAOYSA-N 34345 InChI=1S/C16H9NO2/c18-17(19)15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H C14406 cpd10106 MNXM34960 2-Chloronitrobenzene 2-Chloronitrobenzene C6H4ClNO2 157 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1ccccc1Cl BFCFYVKQTRLZHA-UHFFFAOYSA-N 34270 InChI=1S/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H C14407 CPD-18106 cpd10107 MNXM13819 1,2,3-Trichlorobenzene 1,2,3-Trichlorobenzene C6H3Cl3 180 ModelSEED 0 1 0 null 0 17.34 1.78126 null null null Clc1c(Cl)cccc1Cl RELMFMZEBKVZJC-UHFFFAOYSA-N 35289;18860;34035 InChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H C14408 CPD-10627 cpd10108 MNXM35152 Dibenzofuran-2-ol Dibenzofuran-2-ol C12H8O2 184 ModelSEED 0 1 0 null 0 -11.51 2.81524 null null null Oc1ccc2c(c1)c1ccccc1o2 HGIDRHWWNZRUEP-UHFFFAOYSA-N 34287 InChI=1S/C12H8O2/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7,13H C14409 cpd10109 MNXM74896 Phenbenzamine hydrochloride Phenbenzamine hydrochloride Cl 35 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C[NH+](CCN(c1ccccc1)Cc1ccccc1)C.Cl AJCNOWKYMZKMFV-UHFFFAOYSA-N 34913 InChI=1S/C17H22N2.ClH/c1-18(2)13-14-19(17-11-7-4-8-12-17)15-16-9-5-3-6-10-16;/h3-12H,13-15H2,1-2H3;1H C14410 cpd10110 MNXM50565 Dicyclopentadiene Dicyclopentadiene C10H12 132 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C1=C[CH]2[CH](C1)[CH]1C=C[CH]2C1 HECLRDQVFMWTQS-UHFFFAOYSA-N 34695 InChI=1S/C10H12/c1-2-9-7-4-5-8(6-7)10(9)3-1/h1-2,4-5,7-10H,3,6H2 C14411 cpd10111 MNXM87431 4-Toluenesulfonamide 4-Toluenesulfonamide C7H9NO2S 171 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1ccc(cc1)S(=O)(=O)N LMYRWZFENFIFIT-UHFFFAOYSA-N 34435 InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) C14412 cpd10112 MNXM88120 Triphenyltin chloride Triphenyltin chloride C18H15ClSn 385 ModelSEED 3 1 0 null 0 10000000 10000000 null null null Cl[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 NJVOZLGKTAPUTQ-UHFFFAOYSA-M 35036 InChI=1S/3C6H5.ClH.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H;/q;;;;+1/p-1 C14413 cpd10113 MNXM35346 AI3-23606 AI3-23606 C4H3NO3 113 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1ccco1 FUBFWTUFPGFHOJ-UHFFFAOYSA-N 34890 InChI=1S/C4H3NO3/c6-5(7)4-2-1-3-8-4/h1-3H C14414 cpd10114 MNXM22056 Thiourea Thiourea CH4N2S 76 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NC(=S)N UMGDCJDMYOKAJW-UHFFFAOYSA-N HMDB34155 36946;29331;35015;46065 InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4) C14415 CPD-3741 cpd10115 MNXM88234 Trp-P-2 Trp-P-2 C12H12N3 198 ModelSEED 1 1 0 null 0 103.56 2.74367 null null null Nc1cc2[nH]c3c(c2c([nH+]1)C)cccc3 LKKMLIBUAXYLOY-UHFFFAOYSA-O HMDB33188 34328 InChI=1S/C12H11N3/c1-7-12-8-4-2-3-5-9(8)15-10(12)6-11(13)14-7/h2-6,15H,1H3,(H2,13,14)/p+1 C14416 cpd10116 MNXM42202 2-Anthramine 2-Anthramine C14H11N 193 ModelSEED 0 1 0 null 0 53.262 3.94843 null null null Nc1ccc2c(c1)cc1c(c2)cccc1 YCSBALJAGZKWFF-UHFFFAOYSA-N 34260 InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 C14417 cpd10117 MNXM14595 3-Nitrophenol 3-Nitrophenol C6H5NO3 139 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cccc(c1)N(=O)=O RTZZCYNQPHTPPL-UHFFFAOYSA-N 34346 InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H C14418 CPD-9127 cpd10118 MNXM9762 2,4-DCA 2,4-DCA C6H5Cl2N 161 ModelSEED 0 1 0 null 0 22.92 1.37299 null null null Clc1ccc(c(c1)Cl)N KQCMTOWTPBNWDB-UHFFFAOYSA-N 46635;19347;34239 InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 C14419 cpd10119 MNXM17632 MPP MPP C10H15O3PS2 278 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSc1ccc(cc1C)OP(=S)(OC)OC PNVJTZOFSHSLTO-UHFFFAOYSA-N HMDB33209 34761 InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3 C14420 cpd10120 MNXM32893 1-Nitropyrene 1-Nitropyrene C16H9NO2 247 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1 ALRLPDGCPYIVHP-UHFFFAOYSA-N 34107;76262 InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H C14421 cpd10121 MNXM63896 NDEA NDEA C4H10N2O 102 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCN(N=O)CC WBNQDOYYEUMPFS-UHFFFAOYSA-N 34873 InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3 C14422 cpd10122 MNXM32412 1,8-Dinitropyrene 1,8-Dinitropyrene C16H8N2O4 292 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1N(=O)=O BLYXNIHKOMELAP-UHFFFAOYSA-N 34069 InChI=1S/C16H8N2O4/c19-17(20)13-7-3-9-1-2-10-4-8-14(18(21)22)12-6-5-11(13)15(9)16(10)12/h1-8H C14423 cpd10123 MNXM32392 1,6-Dinitropyrene 1,6-Dinitropyrene C16H8N2O4 292 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1ccc2c3c1ccc1c3c(cc2)c(cc1)N(=O)=O GUXACCKTQWVTLG-UHFFFAOYSA-N 34066 InChI=1S/C16H8N2O4/c19-17(20)13-8-4-10-2-6-12-14(18(21)22)7-3-9-1-5-11(13)16(10)15(9)12/h1-8H C14424 cpd10124 MNXM53223 BPMC BPMC C12H17NO2 207 ModelSEED 0 1 0 null 0 -49.73 1.19036 null null null CC[CH](c1ccccc1OC(=O)NC)C DIRFUJHNVNOBMY-UHFFFAOYSA-N 34304 InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14) C14425 cpd10125 MNXM40015 Acephate Acephate C4H10NO3PS 183 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COP(=O)(/N=C(\O)/C)SC YASYVMFAVPKPKE-UHFFFAOYSA-M 34520 InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)/p-1 C14426 cpd10126 MNXM724582 Diflubenzuron Diflubenzuron C14H8ClF2N2O2 309 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(Nc1ccc(cc1)Cl)[N-]C(=O)c1c(F)cccc1F QQQYTWIFVNKMRW-UHFFFAOYSA-M HMDB31778 34703 InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)/p-1 C14427 cpd10127 MNXM725757 Thiobencarb Thiobencarb C12H16ClNOS 257 ModelSEED 0 1 0 null 0 2.97 1.79468 null null null CCN(C(=O)SCc1ccc(cc1)Cl)CC QHTQREMOGMZHJV-UHFFFAOYSA-N 35011 InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3 C14428 cpd10128 MNXM74952 Fenthoate Fenthoate C12H17O4PS2 320 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOC(=O)[CH](c1ccccc1)SP(=S)(OC)OC XAMUDJHXFNRLCY-UHFFFAOYSA-N 34917 InChI=1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3 C14429 cpd10129 MNXM724574 Dichlorvos Dichlorvos C4H7Cl2O4P 220 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COP(=O)(OC=C(Cl)Cl)OC OEBRKCOSUFCWJD-UHFFFAOYSA-N HMDB33956 34690 InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 C14430 CPD-10185 cpd10130 MNXM61640 Methidathion Methidathion C6H11N2O4PS3 302 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1sc(=O)n(n1)CSP(=S)(OC)OC MEBQXILRKZHVCX-UHFFFAOYSA-N 34837 InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3 C14431 cpd10131 MNXM87065 Thiophanate-methyl Thiophanate-methyl C12H14N4O4S2 342 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC QGHREAKMXXNCOA-UHFFFAOYSA-N 35014 InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22) C14432 cpd10132 MNXM43435 Bendiocarb Bendiocarb C11H13NO4 223 ModelSEED 0 1 0 null 0 -120.8 2.41979 null null null CNC(=O)Oc1cccc2c1OC(O2)(C)C XEGGRYVFLWGFHI-UHFFFAOYSA-N 34556 InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13) C14433 cpd10133 MNXM52383 EPN EPN C14H14NO4PS 323 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(c1ccccc1)Oc1ccc(cc1)N(=O)=O AIGRXSNSLVJMEA-UHFFFAOYSA-N 34733 InChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3 C14434 cpd10134 MNXM43545 1,2-Benzpyrene 1,2-Benzpyrene C20H12 252 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)c1cccc3c1c1c2cccc1cc3 TXVHTIQJNYSSKO-UHFFFAOYSA-N 34567 InChI=1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H C14435 cpd10135 MNXM51825 EDDP EDDP C14H15O2PS2 310 ModelSEED 0 1 0 null 0 10000000 2.79609 null null null CCOP(=O)(Sc1ccccc1)Sc1ccccc1 AWZOLILCOUMRDG-UHFFFAOYSA-N HMDB31781 34735 InChI=1S/C14H15O2PS2/c1-2-16-17(15,18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12H,2H2,1H3 C14436 cpd10136 MNXM35446 Captax Captax C7H5NS2 167 ModelSEED 0 1 0 null 0 47.156 1.80901 null null null S=c1sc2c([nH]1)cccc2 YXIWHUQXZSMYRE-UHFFFAOYSA-N HMDB30524 34292;282886 InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) C14437 CPD-8766 cpd10137 MNXM45465 Captan Captan C9H8Cl3NO2S 299 ModelSEED 0 1 0 null 0 -24.68 2.29493 null null null ClC(SN1C(=O)[CH]2[CH](C1=O)CC=CC2)(Cl)Cl LDVVMCZRFWMZSG-UHFFFAOYSA-N 34608 InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2 C14438 cpd10138 MNXM87776 TBP TBP C12H27O4P 266 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCOP(=O)(OCCCC)OCCCC STCOOQWBFONSKY-UHFFFAOYSA-N 35019 InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3 C14439 cpd10139 MNXM32362 p-Dioxane p-Dioxane C4H8O2 88 ModelSEED 0 1 0 null 0 -60.48 2.05683 null null null O1CCOCC1 RYHBNJHYFVUHQT-UHFFFAOYSA-N 46923;47032;34064;41951;46925 InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2 C14440 CPD0-1682 cpd10140 MNXM33527 16-Ketoestrone 16-Ketoestrone C18H20O3 284 ModelSEED 0 1 0 null 0 -47.8 4.28057 null null null Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC(=O)C2=O)C ANPHVANSJXDRTP-BSXFFOKHSA-N HMDB00372 34166 InChI=1S/C18H20O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,19H,2,4,6-7,9H2,1H3/t13-,14-,15+,18+/m1/s1 C14441 cpd10141 MNXM724662 MEP MEP C9H12NO5PS 277 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COP(=S)(Oc1ccc(c(c1)C)N(=O)=O)OC ZNOLGFHPUIJIMJ-UHFFFAOYSA-N HMDB41893 34757 InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3 C14442 CPD-8975 cpd10142 MNXM35996 o-Tolidine o-Tolidine C14H16N2 212 ModelSEED 0 1 0 null 0 68.06 2.17682 null null null Nc1ccc(cc1C)c1ccc(c(c1)C)N NUIURNJTPRWVAP-UHFFFAOYSA-N 34320 InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3 C14443 cpd10143 MNXM34875 2-Aminoanthraquinone 2-Aminoanthraquinone C14H9NO2 223 ModelSEED 0 1 0 null 0 4.18 2.89023 null null null Nc1ccc2c(c1)C(=O)c1c(C2=O)cccc1 XOGPDSATLSAZEK-UHFFFAOYSA-N 34258 InChI=1S/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2 C14444 cpd10144 MNXM88145 Tris(2-chloroethyl)phosphate Tris(2-chloroethyl)phosphate C6H12Cl3O4P 284 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCCOP(=O)(OCCCl)OCCCl HQUQLFOMPYWACS-UHFFFAOYSA-N 35037 InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 C14445 cpd10145 MNXM88144 Tris(butoxyethyl)phosphate Tris(butoxyethyl)phosphate C18H39O7P 398 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC WTLBZVNBAKMVDP-UHFFFAOYSA-N 35038 InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 C14446 cpd10146 MNXM35299 2-Picoline 2-Picoline C6H7N 93 ModelSEED 0 1 0 null 0 44.11 1.3995 null null null Cc1ccccn1 BSKHPKMHTQYZBB-UHFFFAOYSA-N HMDB61888 50415;32545;34297 InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3 C14447 cpd10147 MNXM11726 Glyoxal Glyoxal C2H2O2 58 ModelSEED 0 1 0 null 0 -58.34 0.375597 null null null O=CC=O LEQAOMBKQFMDFZ-UHFFFAOYSA-N 34779 InChI=1S/C2H2O2/c3-1-2-4/h1-2H C14448 CPD-8887 cpd10148 MNXM52301 Epichlorohydrin Epichlorohydrin C3H5ClO 92 ModelSEED 0 1 0 null 0 -24.26 1.89577 null null null ClC[CH]1CO1 BRLQWZUYTZBJKN-UHFFFAOYSA-N HMDB34232 37144;18720;34737 InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2 C14449 CPD-19052 cpd10149 MNXM6873 4-Chloroaniline 4-Chloroaniline C6H6ClN 127 ModelSEED 0 1 0 null 0 28.28 1.00107 null null null Nc1ccc(cc1)Cl QSNSCYSYFYORTR-UHFFFAOYSA-N 20331;116809;34397 InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 C14450 cpd10150 MNXM37399 4-Chlorotoluene 4-Chlorotoluene C7H7Cl 126 ModelSEED 0 1 0 null 0 22.59 0.951034 null null null Cc1ccc(cc1)Cl NPDACUSDTOMAMK-UHFFFAOYSA-N 34401 InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3 C14451 CPD-7697 cpd10151 MNXM62554 Morpholine Morpholine C4H9NO 87 ModelSEED 0 1 0 null 0 -17.7 1.43971 null null null C1COCC[NH2+]1 YNAVUWVOSKDBBP-UHFFFAOYSA-O HMDB31581 34856 InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2/p+1 C14452 MORPHOLINE cpd10152 MNXM6869 4-Bromophenol 4-Bromophenol C6H5BrO 173 ModelSEED 0 1 0 null 0 -5.38 1.52249 null null null Oc1ccc(cc1)Br GZFGOTFRPZRKDS-UHFFFAOYSA-N HMDB62397 47248;34389 InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H C14453 CPD-18749 cpd10153 MNXM34484 2,4,6-Tribromophenol 2,4,6-Tribromophenol C6H2Br3O 330 ModelSEED -1 1 0 null 0 12.36 4.09987 null null null Brc1cc(Br)c(c(c1)Br)[O-] BSWWXRFVMJHFBN-UHFFFAOYSA-M HMDB29642 47696;34234 InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H/p-1 C14454 cpd10154 MNXM63745 N-Ethylaniline N-Ethylaniline C8H11N 121 ModelSEED 0 1 0 null 0 40.07 0.941745 null null null CCNc1ccccc1 OJGMBLNIHDZDGS-UHFFFAOYSA-N 34870 InChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3 C14455 cpd10155 MNXM14729 4-Chloronitrobenzene 4-Chloronitrobenzene C6H4ClNO2 157 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(cc1)N(=O)=O CZGCEKJOLUNIFY-UHFFFAOYSA-N 34399 InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H C14456 CPD-9154 cpd10156 MNXM82136 Simetryn Simetryn C8H15N5S 213 ModelSEED 0 1 0 null 0 67.72 2.44647 null null null CCNc1nc(NCC)nc(n1)SC MGLWZSOBALDPEK-UHFFFAOYSA-N 34976 InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13) C14457 cpd10157 MNXM50772 Dihydrogenistein Dihydrogenistein C15H12O5 272.25278 ModelSEED 0 1 0 null 0 -113.81 2.2303 null null null Oc1ccc(cc1)C1COc2cc(O)cc(O)c2C1=O UQGVUYNHDKMLSE-UHFFFAOYSA-N HMDB05897 34707 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-6,11,16-18H,7H2 C14458 cpd10158 MNXM35144 2-Hydroxybenzo[a]pyrene 2-Hydroxybenzo[a]pyrene C20H12O 268 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1 KAXJMEFTXJWMLE-UHFFFAOYSA-N 34286 InChI=1S/C20H12O/c21-16-10-14-6-5-13-9-12-3-1-2-4-17(12)18-8-7-15(11-16)19(14)20(13)18/h1-11,21H C14459 cpd10159 MNXM35165 Fluoren-2-ol Fluoren-2-ol C13H10O 182 ModelSEED 0 1 0 null 0 30.22 2.6567 null null null Oc1ccc2c(c1)Cc1c2cccc1 ZDOIAPGLORMKTR-UHFFFAOYSA-N HMDB13163 34289 InChI=1S/C13H10O/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8,14H,7H2 C14460 cpd10160 MNXM36511 3-Hydroxybenzo[a]pyrene 3-Hydroxybenzo[a]pyrene C20H12O 268 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2 SPUUWWRWIAEPDB-UHFFFAOYSA-N 34337 InChI=1S/C20H12O/c21-18-10-7-12-5-8-16-15-4-2-1-3-13(15)11-14-6-9-17(18)19(12)20(14)16/h1-11,21H C14461 cpd10161 MNXM36033 3,4-Dichlorophenol 3,4-Dichlorophenol C6H4Cl2O 162 ModelSEED 0 1 0 null 0 -18.7 1.38497 null null null Oc1ccc(c(c1)Cl)Cl WDNBURPWRNALGP-UHFFFAOYSA-N 34323 InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H C14462 cpd10162 MNXM114594 (R)-3-Hydroxy-3-methyl-2-oxopentanoate (R)-3-Hydroxy-3-methyl-2-oxopentanoate C6H9O4 145 ModelSEED -1 1 0 null 0 -149.1 0.487978 null null null [O-]C(=O)C(=O)[C@@](CC)(O)C YJVOWRAWFXRESP-ZCFIWIBFSA-M 34008;49257 InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m1/s1 C14463 3hmop CPD-15104 cpd10163 MNXM37648 4-n-Butylphenol 4-n-Butylphenol C10H14O 150 ModelSEED 0 1 0 null 0 -6.67 0.900909 null null null CCCCc1ccc(cc1)O CYYZDBDROVLTJU-UHFFFAOYSA-N 34437 InChI=1S/C10H14O/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8,11H,2-4H2,1H3 C14464 cpd10164 MNXM37651 4-n-Hexylphenol 4-n-Hexylphenol C12H18O 178 ModelSEED 0 1 0 null 0 -3.43 0.966943 null null null CCCCCCc1ccc(cc1)O SZWBRVPZWJYIHI-UHFFFAOYSA-N 34439 InChI=1S/C12H18O/c1-2-3-4-5-6-11-7-9-12(13)10-8-11/h7-10,13H,2-6H2,1H3 C14465 cpd10165 MNXM37652 p-Amylphenol p-Amylphenol C11H16O 164 ModelSEED 0 1 0 null 0 -5.05 0.930375 null null null CCCCCc1ccc(cc1)O ZNPSUQQXTRRSBM-UHFFFAOYSA-N 34441 InChI=1S/C11H16O/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9,12H,2-5H2,1H3 C14466 cpd10166 MNXM499484 cis-1,2-Diphenylcyclobutane cis-1,2-Diphenylcyclobutane C16H16 208 ModelSEED 0 1 0 null 0 82.92 1.89398 null null null C1C[C@@H]([C@@H]1c1ccccc1)c1ccccc1 AERGGMDNGDDGPI-IYBDPMFKSA-N 35077 InChI=1S/C16H16/c1-3-7-13(8-4-1)15-11-12-16(15)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16+ C14467 cpd10167 MNXM50886 Diisopropyl phthalate Diisopropyl phthalate C14H18O4 250 ModelSEED 0 1 0 null 0 -124.52 1.39319 null null null CC(OC(=O)c1ccccc1C(=O)OC(C)C)C QWDBCIAVABMJPP-UHFFFAOYSA-N 34712 InChI=1S/C14H18O4/c1-9(2)17-13(15)11-7-5-6-8-12(11)14(16)18-10(3)4/h5-10H,1-4H3 C14468 cpd10168 MNXM51213 Di-n-propylphthalate Di-n-propylphthalate C14H18O4 250 ModelSEED 0 1 0 null 0 -120.9 1.35207 null null null CCCOC(=O)c1ccccc1C(=O)OCCC MQHNKCZKNAJROC-UHFFFAOYSA-N 60069 InChI=1S/C14H18O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h5-8H,3-4,9-10H2,1-2H3 C14469 cpd10169 MNXM36636 3-Methylcholanthrene 3-Methylcholanthrene C21H16 268 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1ccc2c3c1CCc3c1c(c2)c2ccccc2cc1 PPQNQXQZIWHJRB-UHFFFAOYSA-N 34342 InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3 C14470 cpd10170 MNXM37486 2,2',4',5,5'-pentachloro-4-biphenylol 2,2',4',5,5'-pentachloro-4-biphenylol C12H5Cl5O 340 ModelSEED 0 1 0 null 0 -1.16 3.34475 null null null Clc1cc(O)c(cc1c1cc(Cl)c(cc1Cl)Cl)Cl AVHHNFHLLZCWFH-UHFFFAOYSA-M 34416 InChI=1S/C12H5Cl5O/c13-7-3-10(16)9(15)1-5(7)6-2-11(17)12(18)4-8(6)14/h1-4,18H/p-1 C14471 cpd10171 MNXM37003 Tetra-O-methylscutellarein Tetra-O-methylscutellarein C19H18O6 342 ModelSEED 0 1 0 null 0 -88.92 2.96688 null null null COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2OC)OC)OC URSUMOWUGDXZHU-UHFFFAOYSA-N HMDB30575 34357 InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(25-14)10-16(22-2)18(23-3)19(17)24-4/h5-10H,1-4H3 C14472 cpd10172 MNXM75225 Phthalazin-1-one Phthalazin-1-one C8H6N2O 146 ModelSEED 0 1 0 null 0 0.83 1.80846 null null null O=c1[nH]ncc2c1cccc2 IJAPPYDYQCXOEF-UHFFFAOYSA-N 34023 InChI=1S/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11) C14473 cpd10173 MNXM43488 Benzarone Benzarone C17H14O3 266 ModelSEED 0 1 0 null 0 -23.3 2.21521 null null null CCc1oc2c(c1C(=O)c1ccc(cc1)O)cccc2 RFRXIWQYSOIBDI-UHFFFAOYSA-N 34559 InChI=1S/C17H14O3/c1-2-14-16(13-5-3-4-6-15(13)20-14)17(19)11-7-9-12(18)10-8-11/h3-10,18H,2H2,1H3 C14474 cpd10174 MNXM44546 U19763 U19763 C21H32O2 316 ModelSEED 0 1 0 null 0 -28.3 6.82834 null null null O=C1CC[C@]2(C(=C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C)C IVFYLRMMHVYGJH-VLOLGRDOSA-N HMDB06048 34583 InChI=1S/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13-,16+,17+,18-,19+,20+,21+/m1/s1 C14475 cpd10175 MNXM89154 Xanthomicrol Xanthomicrol C18H16O7 344 ModelSEED 0 1 0 null 0 -143.05 2.91781 null null null COc1c(OC)c(OC)c(c2c1oc(cc2=O)c1ccc(cc1)O)O SAMBWAJRKKEEOR-UHFFFAOYSA-N HMDB37600 35047 InChI=1S/C18H16O7/c1-22-16-14(21)13-11(20)8-12(9-4-6-10(19)7-5-9)25-15(13)17(23-2)18(16)24-3/h4-8,19,21H,1-3H3 C14476 cpd10176 MNXM36004 3,3-Difluoroandrostane-17-ol acetate 3,3-Difluoroandrostane-17-ol acetate C21H32F2O2 354 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCC(C2)(F)F BUIQHUBDLNDWCY-RBZZARIASA-N 34322 InChI=1S/C21H32F2O2/c1-13(24)25-18-7-6-16-15-5-4-14-12-21(22,23)11-10-19(14,2)17(15)8-9-20(16,18)3/h14-18H,4-12H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1 C14477 cpd10177 MNXM35537 21-Deoxycortisone 21-Deoxycortisone C21H28O4 344 ModelSEED 0 1 0 null 0 -87.99 6.83993 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C PUKLDDOGISCFCP-JSQCKWNTSA-N 34308 InChI=1S/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-16,18,25H,4-9,11H2,1-3H3/t15-,16-,18+,19-,20-,21-/m0/s1 C14478 cpd10178 MNXM53539 Flumethasone Flumethasone C22H28F2O5 410 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F WXURHACBFYSXBI-GQKYHHCASA-N 34764 InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1 C14479 cpd10179 MNXM38102 5-Diazouracil 5-Diazouracil C4HN4O2 137 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [N-]1C(=O)C(=N#N)C=NC1=O VEOLNAAQJHGJPM-UHFFFAOYSA-M 34454 InChI=1S/C4H2N4O2/c5-8-2-1-6-4(10)7-3(2)9/h1H,(H,7,9,10)/p-1 C14480 cpd10180 MNXM32808 1-Hydroxy-2-acetamidofluorene 1-Hydroxy-2-acetamidofluorene C15H13NO2 239 ModelSEED 0 1 0 null 0 -3.61 2.74235 null null null CC(=O)Nc1ccc2c(c1O)Cc1c2cccc1 IQPIBKBOFOVHBP-UHFFFAOYSA-N 34090 InChI=1S/C15H13NO2/c1-9(17)16-14-7-6-12-11-5-3-2-4-10(11)8-13(12)15(14)18/h2-7,18H,8H2,1H3,(H,16,17) C14481 cpd10181 MNXM36979 5-Pregnen-3beta-ol 5-Pregnen-3beta-ol C21H34O 302 ModelSEED 0 1 0 null 0 9.47 6.87653 null null null CC[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O QWUGXTUSOZVHEM-UZCUGSDUSA-N 34356 InChI=1S/C21H34O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h5,14,16-19,22H,4,6-13H2,1-3H3/t14-,16-,17-,18-,19-,20+,21-/m0/s1 C14482 cpd10182 MNXM33658 17alpha-Methylestradiol 17alpha-Methylestradiol C19H26O2 286 ModelSEED 0 1 0 null 0 -24.86 4.34505 null null null Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C JXQJDYXWHSVOEF-GFEQUFNTSA-N 34179 InChI=1S/C19H26O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h4,6,11,15-17,20-21H,3,5,7-10H2,1-2H3/t15-,16-,17+,18+,19+/m1/s1 C14483 cpd10183 MNXM39575 Isoflupredone Isoflupredone C21H27FO5 378 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F WAIJIHDWAKJCBX-BULBTXNYSA-N 34511 InChI=1S/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1 C14484 cpd10184 MNXM39039 17beta-Dihydroequilin 17beta-Dihydroequilin C18H22O2 270 ModelSEED 0 1 0 null 0 -4.16 3.98604 null null null Oc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C NLLMJANWPUQQTA-UBDQQSCGSA-N 62851 InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16-17,19-20H,2,6-9H2,1H3/t14-,16+,17+,18+/m1/s1 C14485 cpd10185 MNXM64932 Norethindrone enanthate Norethindrone enanthate C27H38O3 410 ModelSEED 0 1 0 null 0 60.43 7.22926 null null null CCCCCCC(=O)O[C@@]1(C#C)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12 APTGJECXMIKIET-WOSSHHRXSA-N 34894 InChI=1S/C27H38O3/c1-4-6-7-8-9-25(29)30-27(5-2)17-15-24-23-12-10-19-18-20(28)11-13-21(19)22(23)14-16-26(24,27)3/h2,18,21-24H,4,6-17H2,1,3H3/t21-,22+,23+,24-,26-,27-/m0/s1 C14486 cpd10186 MNXM52716 Ethisterone Ethisterone C21H28O2 312 ModelSEED 0 1 0 null 0 79.64 8.67192 null null null C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C CHNXZKVNWQUJIB-CEGNMAFCSA-N HMDB60580 34749 InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 C14487 cpd10187 MNXM35541 21-Fluoroprogesterone 21-Fluoroprogesterone C21H29FO2 332 ModelSEED 0 1 0 null 0 10000000 10000000 null null null FCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C NWJJZHDRVSKTBB-YFWFAHHUSA-N 34309 InChI=1S/C21H29FO2/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1 C14488 cpd10188 MNXM33828 19-Norprogesterone 19-Norprogesterone C20H28O2 300 ModelSEED 0 1 0 null 0 -5.4 4.89327 null null null O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C NVUUMOOKVFONOM-GPBSYSOESA-N 34188 InChI=1S/C20H28O2/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h11,15-19H,3-10H2,1-2H3/t15-,16+,17+,18+,19-,20+/m0/s1 C14489 cpd10189 MNXM82733 Stenbolone Stenbolone C20H30O2 302 ModelSEED 0 1 0 null 0 -34.22 7.06765 null null null O=C1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C=C1C)C)CC[C@]1([C@H]3CC[C@@H]1O)C GYBGISLVORKLBN-YNZDMMAESA-N 34980 InChI=1S/C20H30O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h11,13-16,18,22H,4-10H2,1-3H3/t13-,14-,15-,16-,18-,19-,20-/m0/s1 C14490 cpd10190 MNXM64951 Normethandrone Normethandrone C19H28O2 288 ModelSEED 0 1 0 null 0 -16.17 4.90483 null null null O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C ZXSWTMLNIIZPET-ZOFHRBRSSA-N 34896 InChI=1S/C19H28O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h11,14-17,21H,3-10H2,1-2H3/t14-,15+,16+,17-,18-,19-/m0/s1 C14491 cpd10191 MNXM88463 NM 394 NM 394 C16H15FN3O3S 348 ModelSEED -1 1 0 null 0 -39.84 2.91233 null null null Fc1cc2c(cc1N1CC[NH2+]CC1)n1[CH](C)Sc1c(c2=O)C(=O)[O-] SUXQDLLXIBLQHW-UHFFFAOYSA-N 35044 InChI=1S/C16H16FN3O3S/c1-8-20-11-7-12(19-4-2-18-3-5-19)10(17)6-9(11)14(21)13(16(22)23)15(20)24-8/h6-8,18H,2-5H2,1H3,(H,22,23) C14492 cpd10192 MNXM61603 Protandren Protandren C20H32O2 304 ModelSEED 0 1 0 null 0 -31.32 6.88208 null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@]2(C)O)C)C1)C WRWBCPJQPDHXTJ-DTMQFJJTSA-N 34834 InChI=1S/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h4,14-17,21-22H,5-12H2,1-3H3/t14-,15+,16-,17-,18-,19-,20-/m0/s1 C14493 cpd10193 MNXM14725 4-Chloroacetanilide 4-Chloroacetanilide C8H8ClNO 169 ModelSEED 0 1 0 null 0 -9.61 1.1503 null null null CC(=O)Nc1ccc(cc1)Cl GGUOCFNAWIODMF-UHFFFAOYSA-N 116915;34396 InChI=1S/C8H8ClNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11) C14494 cpd10194 MNXM51769 Eburicoic acid Eburicoic acid C31H49O3 469 ModelSEED -1 1 0 null 0 -47.56 9.57421 null null null CC(C(=C)CC[CH]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C(=O)[O-])C UGMQOYZVOPASJF-VVYMVFNCSA-M 34734 InChI=1S/C31H50O3/c1-19(2)20(3)9-10-21(27(33)34)22-13-17-31(8)24-11-12-25-28(4,5)26(32)15-16-29(25,6)23(24)14-18-30(22,31)7/h19,21-22,25-26,32H,3,9-18H2,1-2,4-8H3,(H,33,34)/p-1/t21?,22-,25+,26+,29-,30-,31+/m1/s1 C14495 cpd10195 MNXM724643 Estrololactone Estrololactone C18H22O3 286 ModelSEED 0 1 0 null 0 -57.88 4.38625 null null null O=C1CC[C@@H]2[C@](O1)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O FWJIMKYKNBCAJA-CBZIJGRNSA-N 34747 InChI=1S/C18H22O3/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(20)21-18/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 C14496 cpd10196 MNXM8202 6beta-Hydroxytestosterone 6beta-Hydroxytestosterone C19H28O3 304 ModelSEED 0 1 0 null 0 -64.83 6.81871 null null null O=C1CC[C@]2(C(=C1)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C XSEGWEUVSZRCBC-ZVBLRVHNSA-N HMDB06259 213144 34477;63819 InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16+,17-,18+,19-/m0/s1 C14497 CPD-11570 cpd10197 MNXM33653 17alpha-Dihydroequilenin 17alpha-Dihydroequilenin C18H20O2 268 ModelSEED 0 1 0 null 0 -25.289 4.04958 null null null Oc1ccc2c(c1)ccc1c2CC[C@]2([C@H]1CC[C@H]2O)C RYWZPRVUQHMJFF-KSZLIROESA-N 34178 InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16-17,19-20H,6-9H2,1H3/t16-,17+,18-/m0/s1 C14498 cpd10198 MNXM32195 1,2-Epoxyhexadecane 1,2-Epoxyhexadecane C16H32O 240 ModelSEED 0 1 0 null 0 3.23 2.16091 null null null CCCCCCCCCCCCCC[CH]1OC1 DSZTYVZOIUIIGA-UHFFFAOYSA-N 34054 InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17-16/h16H,2-15H2,1H3 C14499 cpd10199 MNXM14058 19-Norandrostenedione 19-Norandrostenedione C18H24O2 272 ModelSEED 0 1 0 null 0 -8.29 4.90767 null null null O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C JRIZOGLBRPZBLQ-QXUSFIETSA-N 34187 InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-16H,2-9H2,1H3/t13-,14+,15+,16-,18-/m0/s1 C14500 cpd10200 MNXM63082 DPPD DPPD C18H16N2 260 ModelSEED 0 1 0 null 0 117.82 2.56526 null null null c1ccc(cc1)Nc1ccc(cc1)Nc1ccccc1 UTGQNNCQYDRXCH-UHFFFAOYSA-N 34860 InChI=1S/C18H16N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14,19-20H C14501 cpd10201 MNXM16384 Boldenone Boldenone C19H26O2 286 ModelSEED 0 1 0 null 0 -15.98 6.80983 null null null O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C RSIHSRDYCUFFLA-DYKIIFRCSA-N 34584 InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 C14502 cpd10202 MNXM33515 16-Dehydropregnenolone acetate 16-Dehydropregnenolone acetate C23H32O3 356 ModelSEED 0 1 0 null 0 -47.41 6.85184 null null null CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2C(=O)C)C)C1)C MZWRIOUCMXPLKV-RFOVXIPZSA-N 34163 InChI=1S/C23H32O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,7,17-18,20-21H,6,8-13H2,1-4H3/t17-,18-,20-,21-,22-,23+/m0/s1 C14503 cpd10203 MNXM50289 Di-n-hexyl phthalate Di-n-hexyl phthalate C20H30O4 334 ModelSEED 0 1 0 null 0 -111.18 1.57342 null null null CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC KCXZNSGUUQJJTR-UHFFFAOYSA-N 34678 InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3 C14504 cpd10204 MNXM50288 Didecyl phthalate Didecyl phthalate C28H46O4 446 ModelSEED 0 1 0 null 0 -98.22 2.04998 null null null CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC PGIBJVOPLXHHGS-UHFFFAOYSA-N 34676 InChI=1S/C28H46O4/c1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3 C14505 cpd10205 MNXM46518 Chlorpropham Chlorpropham C10H12ClNO2 213 ModelSEED 0 1 0 null 0 -55.08 1.23609 null null null CC(OC(=O)Nc1cccc(c1)Cl)C CWJSHJJYOPWUGX-UHFFFAOYSA-N 34630 InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13) C14506 cpd10206 MNXM51154 Diphenyl carbonate Diphenyl carbonate C13H10O3 214 ModelSEED 0 1 0 null 0 -35.3 1.65916 null null null O=C(Oc1ccccc1)Oc1ccccc1 ROORDVPLFPIABK-UHFFFAOYSA-N 34722 InChI=1S/C13H10O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H C14507 cpd10207 MNXM32239 Mesitylene Mesitylene C9H12 120 ModelSEED 0 1 0 null 0 28.37 1.38505 null null null Cc1cc(C)cc(c1)C AUHZEENZYGFFBQ-UHFFFAOYSA-N HMDB41924 34833 InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3 C14508 cpd10208 MNXM33016 1-Tridecanol 1-Tridecanol C13H28O 200 ModelSEED 0 1 0 null 0 -25.71 1.06669 null null null CCCCCCCCCCCCCO XFRVVPUIAFSTFO-UHFFFAOYSA-N HMDB13316 34123 InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3 C14509 cpd10209 MNXM53253 Fensulfothion Fensulfothion C11H17O4PS2 308 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(Oc1ccc(cc1)S(=O)C)OCC XDNBJTQLKCIJBV-UHFFFAOYSA-N 34760 InChI=1S/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3 C14510 CPD-8966 cpd10210 MNXM44453 Bis-GMA Bis-GMA C29H36O8 512 ModelSEED 0 1 0 null 0 -161.56 2.45689 null null null O[CH](COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OC[CH](COC(=O)C(=C)C)O)(C)C AMFGWXWBFGVCKG-UHFFFAOYSA-N 34580 InChI=1S/C29H36O8/c1-19(2)27(32)36-17-23(30)15-34-25-11-7-21(8-12-25)29(5,6)22-9-13-26(14-10-22)35-16-24(31)18-37-28(33)20(3)4/h7-14,23-24,30-31H,1,3,15-18H2,2,4-6H3 C14511 cpd10211 MNXM32722 Benzofuran Benzofuran C8H6O 118 ModelSEED 0 1 0 null 0 11.63 1.75167 null null null c1ccc2c(c1)occ2 IANQTJSKSUMEQM-UHFFFAOYSA-N HMDB32929 35260;33075;34570;41220;36790 InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H C14512 cpd10212 MNXM83804 Tetrachlorvinphos Tetrachlorvinphos C10H9Cl4O4P 364 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cl/C=C(/c1cc(Cl)c(cc1Cl)Cl)\OP(=O)(OC)OC UBCKGWBNUIFUST-YHYXMXQVSA-N 35005 InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3/b10-5- C14513 cpd10213 MNXM80492 Chinomethionat Chinomethionat C10H6N2OS2 234 ModelSEED 0 1 0 null 0 42.76 2.90574 null null null Cc1ccc2c(c1)nc1c(n2)sc(=O)s1 FBQQHUGEACOBDN-UHFFFAOYSA-N 34620 InChI=1S/C10H6N2OS2/c1-5-2-3-6-7(4-5)12-9-8(11-6)14-10(13)15-9/h2-4H,1H3 C14514 cpd10214 MNXM44585 Camphorquinone Camphorquinone C10H14O2 166 ModelSEED 0 1 0 null 0 -67.51 6.16895 null null null O=C1C(=O)C2(C([CH]1CC2)(C)C)C VNQXSTWCDUXYEZ-UHFFFAOYSA-N 34607 InChI=1S/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3 C14515 cpd10215 MNXM59152 Kojic acid Kojic acid C6H5O4 141 ModelSEED -1 1 0 null 0 -102.16 1.70082 null null null OCc1occ(c(=O)c1)O BEJNERDRQOWKJM-UHFFFAOYSA-N HMDB32923 43572;34805;43568 InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2 C14516 KOJIC-ACID cpd10216 MNXM78036 Pretilachlor Pretilachlor C17H26ClNO2 311 ModelSEED 0 1 0 null 0 -17.17 1.84358 null null null CCCOCCN(c1c(CC)cccc1CC)C(=O)CCl YLPGTOIOYRQOHV-UHFFFAOYSA-N 34931 InChI=1S/C17H26ClNO2/c1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3/h7-9H,4-6,10-13H2,1-3H3 C14517 CPD-18951 cpd10217 MNXM32074 Hemimellitene Hemimellitene C9H12 120 ModelSEED 0 1 0 null 0 28.37 1.38505 null null null Cc1c(C)cccc1C FYGHSUNMUKGBRK-UHFFFAOYSA-N HMDB59901 34037 InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3 C14518 cpd10218 MNXM6041 1-Hydroxypyrene 1-Hydroxypyrene C16H10O 218 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc2c3c1ccc1c3c(cc2)ccc1 BIJNHUAPTJVVNQ-UHFFFAOYSA-N HMDB13139 34093 InChI=1S/C16H10O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H C14519 cpd10219 MNXM46521 Chlorpyrifos-methyl Chlorpyrifos-methyl C7H7Cl3NO3PS 321 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC HRBKVYFZANMGRE-UHFFFAOYSA-N 34632 InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3 C14520 cpd10220 MNXM34511 2,4-Dibromophenol 2,4-Dibromophenol C6H4Br2O 252 ModelSEED 0 1 0 null 0 -0.86 2.72571 null null null Brc1ccc(c(c1)Br)O FAXWFCTVSHEODL-UHFFFAOYSA-N HMDB32079 34238 InChI=1S/C6H4Br2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H C14521 cpd10221 MNXM36438 3-Ethyltoluene 3-Ethyltoluene C9H12 120 ModelSEED 0 1 0 null 0 31.62 1.23205 null null null CCc1cccc(c1)C ZLCSFXXPPANWQY-UHFFFAOYSA-N HMDB59848 77512;34333 InChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3 C14522 cpd10222 MNXM724596 Diisopropyl adipate Diisopropyl adipate C12H22O4 230 ModelSEED 0 1 0 null 0 -148.56 1.05802 null null null CC(OC(=O)CCCCC(=O)OC(C)C)C ZDQWESQEGGJUCH-UHFFFAOYSA-N HMDB41613 34711 InChI=1S/C12H22O4/c1-9(2)15-11(13)7-5-6-8-12(14)16-10(3)4/h9-10H,5-8H2,1-4H3 C14523 cpd10223 MNXM53518 Flucythrinate Flucythrinate C26H23F2NO4 451 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#C[CH](c1cccc(c1)Oc1ccccc1)OC(=O)[CH](c1ccc(cc1)OC(F)F)C(C)C GBIHOLCMZGAKNG-CGAIIQECSA-N 34763 InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3/t23?,24-/m0/s1 C14524 cpd10224 MNXM61292 Mefenacet Mefenacet C16H14N2O2S 298 ModelSEED 0 1 0 null 0 35.97 2.43224 null null null O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2 XIGAUIHYSDTJHW-UHFFFAOYSA-N 34830 InChI=1S/C16H14N2O2S/c1-18(12-7-3-2-4-8-12)15(19)11-20-16-17-13-9-5-6-10-14(13)21-16/h2-10H,11H2,1H3 C14525 cpd10225 MNXM52598 Esprocarb Esprocarb C15H23NOS 265 ModelSEED 0 1 0 null 0 9.57 1.76862 null null null CCN([CH](C(C)C)C)C(=O)SCc1ccccc1 BXEHUCNTIZGSOJ-UHFFFAOYSA-N 34743 InChI=1S/C15H23NOS/c1-5-16(13(4)12(2)3)15(17)18-11-14-9-7-6-8-10-14/h6-10,12-13H,5,11H2,1-4H3 C14526 cpd10226 MNXM61773 MMA MMA C5H8O2 100 ModelSEED 0 1 0 null 0 -61.58 0.731975 null null null COC(=O)C(=C)C VVQNEPGJFQJSBK-UHFFFAOYSA-N HMDB32385 34840 InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3 C14527 cpd10227 MNXM83792 Tetrachlorodian Tetrachlorodian C15H10Cl4O2 362 ModelSEED -2 1 0 null 0 -19.98 3.61493 null null null CC(c1cc(Cl)c(c(c1)Cl)[O-])(c1cc(Cl)c(c(c1)Cl)[O-])C KYPYTERUKNKOLP-UHFFFAOYSA-L 35004 InChI=1S/C15H12Cl4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3/p-2 C14528 cpd10228 MNXM50560 Dicyclohexyl phthalate Dicyclohexyl phthalate C20H26O4 330 ModelSEED 0 1 0 null 0 -78.6 2.81865 null null null O=C(c1ccccc1C(=O)OC1CCCCC1)OC1CCCCC1 VOWAEIGWURALJQ-UHFFFAOYSA-N 34693 InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2 C14529 cpd10229 MNXM35161 HEMA HEMA C6H10O3 130 ModelSEED 0 1 0 null 0 -96.19 0.739497 null null null CC(=C)C(=O)OCCO WOBHKFSMXKNTIM-UHFFFAOYSA-N 34288;53441 InChI=1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3 C14530 cpd10230 MNXM43203 Azomycin Azomycin C3H3N3O2 113 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1[n-]ccn1 YZEUHQHUFTYLPH-UHFFFAOYSA-N 67135 InChI=1S/C3H3N3O2/c7-6(8)3-4-1-2-5-3/h1-2H,(H,4,5) C14531 CPD-14545 cpd10231 MNXM53228 Silvex Silvex C9H6Cl3O3 267 ModelSEED -1 1 0 null 0 -87.43 1.89519 null null null [O-]C(=O)[CH](Oc1cc(Cl)c(cc1Cl)Cl)C ZLSWBLPERHFHIS-UHFFFAOYSA-M 34758 InChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14)/p-1 C14532 cpd10232 MNXM32098 Pseudocumene Pseudocumene C9H12 120 ModelSEED 0 1 0 null 0 28.37 1.38505 null null null Cc1ccc(c(c1)C)C GWHJZXXIDMPWGX-UHFFFAOYSA-N HMDB13733 34039 InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3 C14533 PSEUDOCUMENE cpd10233 MNXM51685 Durene Durene C10H14 134 ModelSEED 0 1 0 null 0 26.74 1.60825 null null null Cc1cc(C)c(cc1C)C SQNZJJAZBFDUTD-UHFFFAOYSA-N 38978;33180;34038 InChI=1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3 C14534 cpd10234 MNXM37735 4-t-Butylbenzoic acid 4-t-Butylbenzoic acid C11H13O2 177 ModelSEED -1 1 0 null 0 -54.86 0.990027 null null null [O-]C(=O)c1ccc(cc1)C(C)(C)C KDVYCTOWXSLNNI-UHFFFAOYSA-M 34443 InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)/p-1 C14535 cpd10235 MNXM55350 Glycitein Glycitein C16H12O5 284 ModelSEED 0 1 0 null 0 -93.39 2.35176 null null null COc1cc2c(cc1[O-])occ(c2=O)c1ccc(cc1)O DXYUAIFZCFRPTH-UHFFFAOYSA-M HMDB05781 34778;69442 InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3/p-1 C14536 CPD-7027 cpd10236 MNXM88049 TMPTA TMPTA C15H20O6 296 ModelSEED 0 1 0 null 0 -161.59 1.93607 null null null C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CC DAKWPKUUDNSNPN-UHFFFAOYSA-N 35028 InChI=1S/C15H20O6/c1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3/h5-7H,1-3,8-11H2,4H3 C14537 cpd10237 MNXM88050 TMPT TMPT C18H26O6 338 ModelSEED 0 1 0 null 0 -163.84 2.19012 null null null CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C OKKRPWIIYQTPQF-UHFFFAOYSA-N 35029 InChI=1S/C18H26O6/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7/h2,4,6,8-11H2,1,3,5,7H3 C14538 cpd10238 MNXM59170 Krm 1657 Krm 1657 C50H62N4O13 926 ModelSEED 0 1 0 null 0 -196.18 5.8158 null null null CCC[NH+]1CCN(CC1)c1cc([O-])c2c(c1)oc1c(n2)c2c3c(c1NC(=O)/C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/O[C@@]1(C(=O)c2c(c(c3=O)C)O1)C)OC)C)OC(=O)C)C)O)/C)O KDFFQLYROXGQFM-VDPAUJFTSA-M 34806 InChI=1S/C50H62N4O13/c1-11-16-53-17-19-54(20-18-53)31-22-32(56)38-34(23-31)66-47-39(51-38)35-36-43(59)29(7)46-37(35)48(61)50(9,67-46)64-21-15-33(63-10)26(4)45(65-30(8)55)28(6)42(58)27(5)41(57)24(2)13-12-14-25(3)49(62)52-40(47)44(36)60/h12-15,21-24,26-28,33,41-42,45,56-59H,11,16-20H2,1-10H3,(H,52,62)/p-1/b13-12+,21-15+,25-14-/t24-,26+,27+,28+,33-,41-,42+,45+,50-/m0/s1 C14539 cpd10239 MNXM12891 Rifamycin S Rifamycin S C37H45NO12 695 ModelSEED 0 1 0 null 0 -263.62 3.99949 null null null CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2C(=O)C=C(C(=O)c2c(c3C)O)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@H]1C)OC(=O)C)C)O)C)O)C)/C BTVYFIMKUHNOBZ-ODRIEIDWSA-M 26580;34948 InChI=1S/C37H45NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,41-43H,1-9H3,(H,38,46)/p-1/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1 C14540 cpd10240 MNXM31573 (R)-4'-Deoxyindenestrol (R)-4'-Deoxyindenestrol C18H18O 250 ModelSEED 0 1 0 null 0 38.3 2.1214 null null null CCC1=C(c2ccccc2)[C@@H](c2c1ccc(c2)O)C JVJKQJFQEQRNRY-GFCCVEGCSA-N InChI=1S/C18H18O/c1-3-15-16-10-9-14(19)11-17(16)12(2)18(15)13-7-5-4-6-8-13/h4-12,19H,3H2,1-2H3/t12-/m1/s1 C14541 cpd10241 MNXM31755 (S)-4'-Deoxyindenestrol (S)-4'-Deoxyindenestrol C18H18O 250 ModelSEED 0 1 0 null 0 38.3 2.1214 null null null CCC1=C(c2ccccc2)[C@H](c2c1ccc(c2)O)C JVJKQJFQEQRNRY-LBPRGKRZSA-N InChI=1S/C18H18O/c1-3-15-16-10-9-14(19)11-17(16)12(2)18(15)13-7-5-4-6-8-13/h4-12,19H,3H2,1-2H3/t12-/m0/s1 C14542 cpd10242 MNXM31577 (R)-5-Deoxyindenestrol (R)-5-Deoxyindenestrol C18H18O 250 ModelSEED 0 1 0 null 0 38.3 2.1214 null null null CCC1=C(c2ccc(cc2)O)[C@@H](c2c1cccc2)C CFWDRXXJJXLZOZ-GFCCVEGCSA-N 34010 InChI=1S/C18H18O/c1-3-15-17-7-5-4-6-16(17)12(2)18(15)13-8-10-14(19)11-9-13/h4-12,19H,3H2,1-2H3/t12-/m1/s1 C14543 cpd10243 MNXM31766 (S)-5-Deoxyindenestrol (S)-5-Deoxyindenestrol C18H18O 250 ModelSEED 0 1 0 null 0 38.3 2.1214 null null null CCC1=C(c2ccc(cc2)O)[C@H](c2c1cccc2)C CFWDRXXJJXLZOZ-LBPRGKRZSA-N 34015 InChI=1S/C18H18O/c1-3-15-17-7-5-4-6-16(17)12(2)18(15)13-8-10-14(19)11-9-13/h4-12,19H,3H2,1-2H3/t12-/m0/s1 C14544 cpd10244 MNXM31847 (S)-Indenestrol A (S)-Indenestrol A C18H18O2 266 ModelSEED 0 1 0 null 0 -1.18 2.17609 null null null CCC1=C(c2ccc(cc2)O)[C@H](c2c1ccc(c2)O)C BBOUFHMHCBZYJJ-NSHDSACASA-N 34021 InChI=1S/C18H18O2/c1-3-15-16-9-8-14(20)10-17(16)11(2)18(15)12-4-6-13(19)7-5-12/h4-11,19-20H,3H2,1-2H3/t11-/m0/s1 C14545 cpd10245 MNXM31653 (R)-Indenestrol A (R)-Indenestrol A C18H18O2 266 ModelSEED 0 1 0 null 0 -1.18 2.17609 null null null CCC1=C(c2ccc(cc2)O)[C@@H](c2c1ccc(c2)O)C BBOUFHMHCBZYJJ-LLVKDONJSA-N 34012 InChI=1S/C18H18O2/c1-3-15-16-9-8-14(20)10-17(16)11(2)18(15)12-4-6-13(19)7-5-12/h4-11,19-20H,3H2,1-2H3/t11-/m1/s1 C14546 cpd10246 MNXM31848 (S)-Indenestrol B (S)-Indenestrol B C18H18O2 266 ModelSEED 0 1 0 null 0 -1.18 2.17609 null null null CC[C@H]1c2ccc(cc2C(=C1c1ccc(cc1)O)C)O HJVFIQKBLPQQDY-HNNXBMFYSA-N 34022 InChI=1S/C18H18O2/c1-3-15-16-9-8-14(20)10-17(16)11(2)18(15)12-4-6-13(19)7-5-12/h4-10,15,19-20H,3H2,1-2H3/t15-/m0/s1 C14547 cpd10247 MNXM31654 (R)-Indenestrol B (R)-Indenestrol B C18H18O2 266 ModelSEED 0 1 0 null 0 -1.18 2.17609 null null null CC[C@@H]1c2ccc(cc2C(=C1c1ccc(cc1)O)C)O HJVFIQKBLPQQDY-OAHLLOKOSA-N 34013 InChI=1S/C18H18O2/c1-3-15-16-9-8-14(20)10-17(16)11(2)18(15)12-4-6-13(19)7-5-12/h4-10,15,19-20H,3H2,1-2H3/t15-/m1/s1 C14548 cpd10248 MNXM88112 Triphenylsilanol Triphenylsilanol C18H16OSi 276 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[Si](c1ccccc1)(c1ccccc1)c1ccccc1 NLSXASIDNWDYMI-UHFFFAOYSA-N 35035 InChI=1S/C18H16OSi/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H C14549 cpd10249 MNXM37680 p-Nonylphenol p-Nonylphenol C15H24O 220 ModelSEED 0 1 0 null 0 1.43 1.11159 null null null CCCCCCCCCc1ccc(cc1)O IGFHQQFPSIBGKE-UHFFFAOYSA-N HMDB38982 34440 InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3 C14550 cpd10250 MNXM50618 Mestilbol Mestilbol C19H22O2 282 ModelSEED 0 1 0 null 0 16.59 2.12162 null null null CC/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)OC CKMDPZMWUZDKAI-VHEBQXMUSA-N 34702 InChI=1S/C19H22O2/c1-4-18(14-6-10-16(20)11-7-14)19(5-2)15-8-12-17(21-3)13-9-15/h6-13,20H,4-5H2,1-3H3/b19-18+ C14551 cpd10251 MNXM33144 11-Ketoetiocholanolone 11-Ketoetiocholanolone C19H28O3 304 ModelSEED 0 1 0 null 0 -76.1 7.12662 null null null O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CCC2=O)C)C IUNYGQONJQTULL-UFTZPVOZSA-N HMDB06031 34134;34135 InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12+,13-,14-,17+,18-,19-/m0/s1 C14552;C14671 cpd10252 MNXM36884 11beta-Hydroxyetiocholanolone 11beta-Hydroxyetiocholanolone C19H30O3 306 ModelSEED 0 1 0 null 0 -82.66 7.12184 null null null O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CCC2=O)C)C PIXFHVWJOVNKQK-DLAZEALESA-N 34351 InChI=1S/C19H30O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12-,13+,14+,15+,17-,18+,19+/m1/s1 C14553 cpd10253 MNXM49078 Percotol Percotol C23H32O4 372 ModelSEED 0 1 0 null 0 -89.22 6.89087 null null null CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C VPGRYOFKCNULNK-ACXQXYJUSA-N 34671 InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1 C14554 cpd10254 MNXM33165 11alpha-Hydroxy-17alpha-methyltestosterone 11alpha-Hydroxy-17alpha-methyltestosterone C20H30O3 318 ModelSEED 0 1 0 null 0 -66.15 6.82574 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1CC[C@]2(C)O)C)C UBIBSXMTVJAYTQ-QMNUTNMBSA-N 34138 InChI=1S/C20H30O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h10,14-17,22-23H,4-9,11H2,1-3H3/t14-,15-,16+,17+,18-,19-,20-/m0/s1 C14555 cpd10255 MNXM6986 9-Hydroxybenzo[a]pyrene 9-Hydroxybenzo[a]pyrene C20H12O 268 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3 OBBBXCAFTKLFGZ-UHFFFAOYSA-N HMDB62438 34512 InChI=1S/C20H12O/c21-16-8-6-14-10-15-5-4-12-2-1-3-13-7-9-17(18(14)11-16)20(15)19(12)13/h1-11,21H C14556 cpd10256 MNXM39372 8-Hydroxybenzo[a]pyrene 8-Hydroxybenzo[a]pyrene C20H12O 268 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2 OWEZWMDNHHTXJU-UHFFFAOYSA-N 34493 InChI=1S/C20H12O/c21-16-7-9-17-15(11-16)10-14-5-4-12-2-1-3-13-6-8-18(17)20(14)19(12)13/h1-11,21H C14557 cpd10257 MNXM39114 7-Hydroxybenzo[a]pyrene 7-Hydroxybenzo[a]pyrene C20H12O 268 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cccc2c1cc1ccc3c4c1c2ccc4ccc3 CNQAYISXCZTDQX-UHFFFAOYSA-N 34482 InChI=1S/C20H12O/c21-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1-11,21H C14558 cpd10258 MNXM38150 5-Hydroxybenzo[a]pyrene 5-Hydroxybenzo[a]pyrene C20H12O 268 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc2cccc3c2c2c1cc1ccccc1c2cc3 ZQOKZAPJXRMEJW-UHFFFAOYSA-N 34456 InChI=1S/C20H12O/c21-18-11-14-6-3-5-12-8-9-16-15-7-2-1-4-13(15)10-17(18)20(16)19(12)14/h1-11,21H C14559 cpd10259 MNXM37514 4-Hydroxybenzo[a]pyrene 4-Hydroxybenzo[a]pyrene C20H12O 268 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc2cc3ccccc3c3c2c2c1cccc2cc3 URKORCVBWWKYKY-UHFFFAOYSA-N 34420 InChI=1S/C20H12O/c21-18-11-14-10-13-4-1-2-6-15(13)16-9-8-12-5-3-7-17(18)19(12)20(14)16/h1-11,21H C14560 cpd10260 MNXM34491 2,4,6-Triphenyl-1-hexene 2,4,6-Triphenyl-1-hexene C24H24 312 ModelSEED 0 1 0 null 0 126.17 2.58607 null null null C=C(c1ccccc1)C[CH](c1ccccc1)CCc1ccccc1 VTFWGFWAVPVIAA-UHFFFAOYSA-N HMDB39361 34236 InChI=1S/C24H24/c1-20(22-13-7-3-8-14-22)19-24(23-15-9-4-10-16-23)18-17-21-11-5-2-6-12-21/h2-16,24H,1,17-19H2 C14561 cpd10261 MNXM34538 2,4-Diphenyl-1-butene 2,4-Diphenyl-1-butene C16H16 208 ModelSEED 0 1 0 null 0 87.87 1.90144 null null null C=C(c1ccccc1)CCc1ccccc1 PWSZACWUDDFZMQ-UHFFFAOYSA-N HMDB32563 34243 InChI=1S/C16H16/c1-14(16-10-6-3-7-11-16)12-13-15-8-4-2-5-9-15/h2-11H,1,12-13H2 C14562 cpd10262 MNXM33264 12-Hydroxybenzo[a]pyrene 12-Hydroxybenzo[a]pyrene C20H12O 268 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc2c3c4c1cccc4ccc3cc1c2cccc1 XWSLTTWKRKWHAT-UHFFFAOYSA-N 34149 InChI=1S/C20H12O/c21-18-11-17-15-6-2-1-4-13(15)10-14-9-8-12-5-3-7-16(18)19(12)20(14)17/h1-11,21H C14563 cpd10263 MNXM33133 11-Hydroxybenzo[a]pyrene 11-Hydroxybenzo[a]pyrene C20H12O 268 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc2cccc3c2c2c1c1ccccc1cc2cc3 JATVWVYVLWEYNL-UHFFFAOYSA-N 34132 InChI=1S/C20H12O/c21-17-11-14-6-3-5-12-8-9-15-10-13-4-1-2-7-16(13)20(17)19(15)18(12)14/h1-11,21H C14564 cpd10264 MNXM33052 10-Hydroxybenzo[a]pyrene 10-Hydroxybenzo[a]pyrene C20H12O 268 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cccc2c1c1ccc3c4c1c(c2)ccc4ccc3 ANHMWNGBSJFXSA-UHFFFAOYSA-N 34124 InChI=1S/C20H12O/c21-17-6-2-5-14-11-15-8-7-12-3-1-4-13-9-10-16(19(14)17)20(15)18(12)13/h1-11,21H C14565 cpd10265 MNXM50592 Diethyl adipate Diethyl adipate C10H18O4 202 ModelSEED 0 1 0 null 0 -148.18 1.01852 null null null CCOC(=O)CCCCC(=O)OCC VIZORQUEIQEFRT-UHFFFAOYSA-N 34697 InChI=1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3 C14566 cpd10266 MNXM723566 Acetyleugenol Acetyleugenol C12H14O3 206 ModelSEED 0 1 0 null 0 -48.87 1.27235 null null null C=CCc1ccc(c(c1)OC)OC(=O)C SCCDQYPEOIRVGX-UHFFFAOYSA-N HMDB34122 34522 InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3 C14567 cpd10267 MNXM44759 Sumiherb Sumiherb C15H22BrNO2 328 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Br[CH](C(C)(C)C)C(=O)NC(c1ccccc1)(C)C WZDDLAZXUYIVMU-UHFFFAOYSA-N 34590 InChI=1S/C15H22BrNO/c1-14(2,3)12(16)13(18)17-15(4,5)11-9-7-6-8-10-11/h6-10,12H,1-5H3,(H,17,18) C14568 cpd10268 MNXM44347 4,4'-Thiobiphenyl 4,4'-Thiobiphenyl C12H8S2 216 ModelSEED -2 1 0 null 0 92.64 5.94542 null null null [S-]c1ccc(cc1)c1ccc(cc1)S VRPKUXAKHIINGG-UHFFFAOYSA-L 34363 InChI=1S/C12H10S2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H/p-2 C14569 cpd10269 MNXM50957 Dimethyl adipate Dimethyl adipate C8H14O4 174 ModelSEED 0 1 0 null 0 -151.42 0.939788 null null null COC(=O)CCCCC(=O)OC UDSFAEKRVUSQDD-UHFFFAOYSA-N HMDB41606 34715 InChI=1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3 C14570 cpd10270 MNXM50925 Dimepiperate Dimepiperate C15H21NOS 263 ModelSEED 0 1 0 null 0 24.19 1.88576 null null null O=C(N1CCCCC1)SC(c1ccccc1)(C)C BWUPSGJXXPATLU-UHFFFAOYSA-N 34713 InChI=1S/C15H21NOS/c1-15(2,13-9-5-3-6-10-13)18-14(17)16-11-7-4-8-12-16/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3 C14571 cpd10271 MNXM32780 2-Ethyltoluene 2-Ethyltoluene C9H12 120 ModelSEED 0 1 0 null 0 31.62 1.23205 null null null CCc1ccccc1C HYFLWBNQFMXCPA-UHFFFAOYSA-N HMDB59819 34276 InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3 C14572 cpd10272 MNXM35983 PCB 126 PCB 126 C12H5Cl5 324 ModelSEED 0 1 0 null 0 42.16 3.30111 null null null Clc1ccc(cc1Cl)c1cc(Cl)c(c(c1)Cl)Cl REHONNLQRWTIFF-UHFFFAOYSA-N 34317 InChI=1S/C12H5Cl5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H C14573 cpd10273 MNXM46409 Chlorobenzilate Chlorobenzilate C16H14Cl2O3 324 ModelSEED 0 1 0 null 0 -59.23 1.96792 null null null CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O RAPBNVDSDCTNRC-UHFFFAOYSA-N 34626 InChI=1S/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3 C14574 cpd10274 MNXM50717 Di-n-heptyl phthalate Di-n-heptyl phthalate C22H34O4 362 ModelSEED 0 1 0 null 0 -107.94 1.67775 null null null CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC JQCXWCOOWVGKMT-UHFFFAOYSA-N 34677 InChI=1S/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3 C14575 cpd10275 MNXM38714 6-Hydroxybenzo[a]pyrene 6-Hydroxybenzo[a]pyrene C20H12O 268 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1 MGTMTTGZMPDIQS-UHFFFAOYSA-N 34470 InChI=1S/C20H12O/c21-20-16-7-2-1-6-14(16)15-10-8-12-4-3-5-13-9-11-17(20)19(15)18(12)13/h1-11,21H C14576 cpd10276 MNXM50882 Diisooctyl phthalate Diisooctyl phthalate C24H38O4 390 ModelSEED 0 1 0 null 0 -108.32 1.64677 null null null CC(CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C)C IJFPVINAQGWBRJ-UHFFFAOYSA-N 34710 InChI=1S/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3 C14577 cpd10277 MNXM50880 Diisodecyl phthalate Diisodecyl phthalate C28H46O4 446 ModelSEED 0 1 0 null 0 -101.84 1.85793 null null null CC(CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C)C ZVFDTKUVRCTHQE-UHFFFAOYSA-N 34709 InChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3 C14578 cpd10278 MNXM89239 Meobal Meobal C10H13NO2 179 ModelSEED 0 1 0 null 0 -54.41 1.31702 null null null CNC(=O)Oc1ccc(c(c1)C)C WCJYTPVNMWIZCG-UHFFFAOYSA-N 35048 InChI=1S/C10H13NO2/c1-7-4-5-9(6-8(7)2)13-10(12)11-3/h4-6H,1-3H3,(H,11,12) C14579 cpd10279 MNXM58441 Karphos Karphos C13H16NO4PS 313 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(Oc1noc(c1)c1ccccc1)OCC SDMSCIWHRZJSRN-UHFFFAOYSA-N 34801 InChI=1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 C14580 cpd10280 MNXM32299 1,3-Diphenylpropane 1,3-Diphenylpropane C15H16 196 ModelSEED 0 1 0 null 0 71.74 1.79607 null null null C(Cc1ccccc1)Cc1ccccc1 VEAFKIYNHVBNIP-UHFFFAOYSA-N HMDB32564 34060 InChI=1S/C15H16/c1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2 C14581 cpd10281 MNXM34525 2,4-Dimethylphenol 2,4-Dimethylphenol C8H10O 122 ModelSEED 0 1 0 null 0 -13.16 1.06141 null null null Cc1ccc(c(c1)C)O KUFFULVDNCHOFZ-UHFFFAOYSA-N 34241 InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3 C14582 CPD-18280 cpd10282 MNXM32353 p-Diethylbenzene p-Diethylbenzene C10H14 134 ModelSEED 0 1 0 null 0 33.24 1.2414 null null null CCc1ccc(cc1)CC DSNHSQKRULAAEI-UHFFFAOYSA-N 34062 InChI=1S/C10H14/c1-3-9-5-7-10(4-2)8-6-9/h5-8H,3-4H2,1-2H3 C14583 cpd10283 MNXM46407 Chlorobenside Chlorobenside C13H10Cl2S 268 ModelSEED 0 1 0 null 0 62.87 2.03117 null null null Clc1ccc(cc1)SCc1ccc(cc1)Cl ZHLKXBJTJHRTTE-UHFFFAOYSA-N 34625 InChI=1S/C13H10Cl2S/c14-11-3-1-10(2-4-11)9-16-13-7-5-12(15)6-8-13/h1-8H,9H2 C14584 cpd10284 MNXM37390 4-Chlorochalcone 4-Chlorochalcone C15H11ClO 242 ModelSEED 0 1 0 null 0 47.12 1.83459 null null null Clc1ccc(cc1)/C=C/C(=O)c1ccccc1 ABGIIXRNMHUKII-DHZHZOJOSA-N 34398 InChI=1S/C15H11ClO/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11H/b11-8+ C14585 cpd10285 MNXM38985 6alpha-Methylprogesterone 6alpha-Methylprogesterone C22H32O2 328 ModelSEED 0 1 0 null 0 -17.53 6.82688 null null null O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C GNFABWAPJFOZSF-KTORGGLSSA-N 34476 InChI=1S/C22H32O2/c1-13-11-16-18-6-5-17(14(2)23)21(18,3)10-8-19(16)22(4)9-7-15(24)12-20(13)22/h12-13,16-19H,5-11H2,1-4H3/t13-,16-,17+,18-,19-,21+,22+/m0/s1 C14586 cpd10286 MNXM33179 11alpha-Hydroxyandrosta-1,4-diene-3,17-dione 11alpha-Hydroxyandrosta-1,4-diene-3,17-dione C19H24O3 300 ModelSEED 0 1 0 null 0 -49.26 6.77926 null null null O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1CCC2=O)C)C ZHOLUHXKCIXGSR-GBHAUCNQSA-N 34139 InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-9,13-15,17,21H,3-6,10H2,1-2H3/t13-,14-,15+,17+,18-,19-/m0/s1 C14587 cpd10287 MNXM33719 7alpha-Methyltestosterone 7alpha-Methyltestosterone C20H30O2 302 ModelSEED 0 1 0 null 0 -26.98 6.81958 null null null O=C1CC[C@]2(C(=C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C)C HZWZHWTZLZZBFF-UQYBFTDGSA-N 34183 InChI=1S/C20H30O2/c1-12-10-13-11-14(21)6-8-19(13,2)16-7-9-20(3)15(18(12)16)4-5-17(20)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15+,16+,17+,18+,19+,20+/m1/s1 C14588 cpd10288 MNXM32109 4,4'-Dinitrodibenzyl 4,4'-Dinitrodibenzyl C14H12N2O4 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1ccc(cc1)CCc1ccc(cc1)N(=O)=O BSNKHEKTRWNNAC-UHFFFAOYSA-N 34040 InChI=1S/C14H12N2O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h3-10H,1-2H2 C14589 cpd10289 MNXM38445 6-Dehydroestradiol 6-Dehydroestradiol C18H22O2 270 ModelSEED 0 1 0 null 0 -17.8 4.24416 null null null Oc1ccc2c(c1)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C VVLCELUSWGWMSW-ZBRFXRBCSA-N 62850 InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,14-17,19-20H,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 C14590 cpd10290 MNXM37167 Pyridarone Pyridarone C13H9NO 195 ModelSEED 0 1 0 null 0 62.63 2.46319 null null null n1ccc(cc1)c1cc2c(o1)cccc2 LGTULKCVKOMQDR-UHFFFAOYSA-N 34377 InChI=1S/C13H9NO/c1-2-4-12-11(3-1)9-13(15-12)10-5-7-14-8-6-10/h1-9H C14591 cpd10291 MNXM63854 Methylnitronitrosoguanidine Methylnitronitrosoguanidine C2H5N5O3 147 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=NN(C(=N)NN(=O)=O)C VZUNGTLZRAYYDE-UHFFFAOYSA-N 21759;34872 InChI=1S/C2H5N5O3/c1-6(5-8)2(3)4-7(9)10/h1H3,(H2,3,4) C14592 CPD-15952 cpd10292 MNXM52346 Epimestrol Epimestrol C19H26O3 302 ModelSEED 0 1 0 null 0 -48.73 4.28778 null null null COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@H]2O)O)C UHQGCIIQUZBJAE-RRQVMCLOSA-N 34738 InChI=1S/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17-,18-,19+/m1/s1 C14593 cpd10293 MNXM36891 Tetrahydro-11-deoxycortisol Tetrahydro-11-deoxycortisol C21H34O4 350 ModelSEED 0 1 0 null 0 -115.33 7.19919 null null null OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O UPTAPIKFKZGAGM-FAIYVORSSA-N HMDB05972 34352 InChI=1S/C21H34O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h13-17,22-23,25H,3-12H2,1-2H3/t13-,14-,15-,16+,17+,19+,20+,21+/m1/s1 C14594 cpd10294 MNXM63859 NMH NMH C2H5N3O2 103 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=NN(C(=O)N)C ZRKWMRDKSOPRRS-UHFFFAOYSA-N 50102;25565;34843;50101 InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6) C14595 cpd10295 MNXM52684 Ethamoxytriphetol Ethamoxytriphetol C27H34NO3 420 ModelSEED 1 1 0 null 0 30.71 2.88028 null null null COc1ccc(cc1)CC(c1ccccc1)(c1ccc(cc1)OCC[NH+](CC)CC)O KDYQVUUCWUPJGE-UHFFFAOYSA-O 34748 InChI=1S/C27H33NO3/c1-4-28(5-2)19-20-31-26-17-13-24(14-18-26)27(29,23-9-7-6-8-10-23)21-22-11-15-25(30-3)16-12-22/h6-18,29H,4-5,19-21H2,1-3H3/p+1 C14596 cpd10296 MNXM34404 2,3-Di(4-methoxyphenyl)acrylonitrile 2,3-Di(4-methoxyphenyl)acrylonitrile C17H15NO2 265 ModelSEED 0 1 0 null 0 41.9 5.35774 null null null COc1ccc(cc1)/C=C(/c1ccc(cc1)OC)\C#N GGSJIARERFIGST-RVDMUPIBSA-N 34226 InChI=1S/C17H15NO2/c1-19-16-7-3-13(4-8-16)11-15(12-18)14-5-9-17(20-2)10-6-14/h3-11H,1-2H3/b15-11+ C14597 cpd10297 MNXM36893 17alpha-Hydroxy-11-ketopregnanolone 17alpha-Hydroxy-11-ketopregnanolone C21H32O4 348 ModelSEED 0 1 0 null 0 -112.38 7.13083 null null null O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C AYEXSTRNLGYBSQ-YOBHSKELSA-N 34354 InChI=1S/C21H32O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h13-16,18,23,25H,4-11H2,1-3H3/t13-,14-,15+,16+,18-,19+,20+,21+/m1/s1 C14598 cpd10298 MNXM34368 Triphenylcyanoethylene Triphenylcyanoethylene C21H15N 281 ModelSEED 0 1 0 null 0 121.24 5.64248 null null null N#C/C(=C(/c1ccccc1)\c1ccccc1)/c1ccccc1 OPACMJHTQWVSKW-UHFFFAOYSA-N 34217 InChI=1S/C21H15N/c22-16-20(17-10-4-1-5-11-17)21(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H C14599 cpd10299 MNXM723266 16alpha-Hydroxytestosterone 16alpha-Hydroxytestosterone C19H28O3 304 ModelSEED 0 1 0 null 0 -64.83 6.81871 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C)C YMCWOAZGWMZGQT-FPNLOETNSA-N 34172 InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14+,15+,16-,17+,18+,19+/m1/s1 C14600 CPD-15608 cpd10300 MNXM61775 Methyl methoxyacetate Methyl methoxyacetate C4H8O3 104 ModelSEED 0 1 0 null 0 -104.18 0.632282 null null null COCC(=O)OC QRMHDGWGLNLHMN-UHFFFAOYSA-N 34841 InChI=1S/C4H8O3/c1-6-3-4(5)7-2/h3H2,1-2H3 C14601 cpd10301 MNXM3477 3-Hydroxyaminophenol 3-Hydroxyaminophenol C6H7NO2 125 ModelSEED 0 1 0 null 0 -38.88 1.02139 null null null ONc1cccc(c1)O NAKOPKHXTPVJIZ-UHFFFAOYSA-N 50446;11825;34336 InChI=1S/C6H7NO2/c8-6-3-1-2-5(4-6)7-9/h1-4,7-9H C14602 3-HYDROXYAMINOPHENOL cpd10302 MNXM33725 19-Nortestosterone cyclopentylpropionate 19-Nortestosterone cyclopentylpropionate C26H38O3 398 ModelSEED 0 1 0 null 0 -27.85 5.39497 null null null O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)CCC1CCCC1 REWKEGSQGOSEES-FNKXXKKYSA-N 34184 InChI=1S/C26H38O3/c1-26-15-14-21-20-10-8-19(27)16-18(20)7-9-22(21)23(26)11-12-24(26)29-25(28)13-6-17-4-2-3-5-17/h16-17,20-24H,2-15H2,1H3/t20-,21+,22+,23-,24-,26-/m0/s1 C14603 cpd10303 MNXM3910 Aminohydroquinone Aminohydroquinone C6H7NO2 125 ModelSEED 0 1 0 null 0 -45.32 1.11187 null null null Oc1ccc(c(c1)N)O SBXKRBZKPQBLOD-UHFFFAOYSA-N 13769;34534 InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2 C14604 AMINOHYDROQUINONE cpd10304 MNXM61656 Metholone Metholone C20H32O2 304 ModelSEED 0 1 0 null 0 -44.81 7.12266 null null null O=C1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@H]1C)C)CC[C@]1([C@H]3CC[C@@H]1O)C IKXILDNPCZPPRV-RFMGOVQKSA-N HMDB14996 34838 InChI=1S/C20H32O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-16,18,22H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,18+,19+,20+/m1/s1 C14605 cpd10305 MNXM36883 11beta-Hydroxyandrosterone 11beta-Hydroxyandrosterone C19H30O3 306 ModelSEED 0 1 0 null 0 -82.66 7.12184 null null null O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CCC2=O)C)C PIXFHVWJOVNKQK-PTXZMSDUSA-N HMDB02984 34350 InChI=1S/C19H30O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13-,14-,15-,17+,18-,19-/m0/s1 C14606 cpd10306 MNXM83716 Testosterone decanoate Testosterone decanoate C29H46O3 442 ModelSEED 0 1 0 null 0 -49.48 6.92368 null null null CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C LBERVHLCXUMDOT-MPZZESAYSA-N 35000 InChI=1S/C29H46O3/c1-4-5-6-7-8-9-10-11-27(31)32-26-15-14-24-23-13-12-21-20-22(30)16-18-28(21,2)25(23)17-19-29(24,26)3/h20,23-26H,4-19H2,1-3H3/t23-,24-,25-,26-,28-,29-/m0/s1 C14607 cpd10307 MNXM36895 6alpha-Hydroxypregnanolone 6alpha-Hydroxypregnanolone C21H34O3 334 ModelSEED 0 1 0 null 0 -79.77 7.13865 null null null O[C@@H]1CC[C@]2([C@@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C HHUZGDMRRLQZIQ-PXWUZWBYSA-N 34355 InChI=1S/C21H34O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h13-19,23-24H,4-11H2,1-3H3/t13-,14+,15-,16+,17+,18+,19+,20-,21-/m1/s1 C14608 cpd10308 MNXM36892 17alpha-Hydroxypregnanolone 17alpha-Hydroxypregnanolone C21H34O3 334 ModelSEED 0 1 0 null 0 -79.1 7.19727 null null null O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C LKQDFQLSEHWIRK-UKBVDAKRSA-N 34353 InChI=1S/C21H34O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14-18,23-24H,4-12H2,1-3H3/t14-,15-,16-,17+,18+,19+,20+,21+/m1/s1 C14609 cpd10310 MNXM32743 1-Chloro-2-(chlorophenylmethyl)benzene 1-Chloro-2-(chlorophenylmethyl)benzene C13H10Cl2 236 ModelSEED 0 1 0 null 0 52.72 1.75399 null null null Clc1ccccc1[CH](c1ccccc1)Cl YMXAYMSJCVGYEM-UHFFFAOYSA-N 34072 InChI=1S/C13H10Cl2/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9,13H C14611 cpd10311 MNXM81171 Rubrophen Rubrophen C22H20O6 380 ModelSEED 0 1 0 null 0 -59.87 3.83204 null null null COC1=C/C(=C(/c2ccc(c(c2)OC)O)\c2ccc(c(c2)OC)O)/C=CC1=O PXKHQWSDWIEGLZ-UHFFFAOYSA-N 34955 InChI=1S/C22H20O6/c1-26-19-10-13(4-7-16(19)23)22(14-5-8-17(24)20(11-14)27-2)15-6-9-18(25)21(12-15)28-3/h4-12,23-24H,1-3H3 C14612 cpd10312 MNXM40811 Allenolic acid Allenolic acid C13H11O3 215 ModelSEED -1 1 0 null 0 -77.929 2.14805 null null null [O-]C(=O)CCc1ccc2c(c1)ccc(c2)O NHGXZNWPADXVOA-UHFFFAOYSA-M 34529 InChI=1S/C13H12O3/c14-12-5-4-10-7-9(2-6-13(15)16)1-3-11(10)8-12/h1,3-5,7-8,14H,2,6H2,(H,15,16)/p-1 C14613 cpd10313 MNXM38527 6-Amylmercaptopurine 6-Amylmercaptopurine C10H14N4S 222 ModelSEED 0 1 0 null 0 88.41 2.83199 null null null CCCCCSc1ncnc2c1nc[nH]2 UDXMVJZRHSMPEJ-UHFFFAOYSA-N 34465 InChI=1S/C10H14N4S/c1-2-3-4-5-15-10-8-9(12-6-11-8)13-7-14-10/h6-7H,2-5H2,1H3,(H,11,12,13,14) C14614 cpd10314 MNXM33680 17beta-Hydroxy-17-methylandrost-4-ene-3,11-dione 17beta-Hydroxy-17-methylandrost-4-ene-3,11-dione C20H28O3 316 ModelSEED 0 1 0 null 0 -59.59 6.83756 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@]2(C)O)C)C KYLCHXHHSBPYCB-GECNCUIPSA-N 34181 InChI=1S/C20H28O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h10,14-15,17,23H,4-9,11H2,1-3H3/t14-,15-,17+,18-,19-,20-/m0/s1 C14615 cpd10315 MNXM39572 9alpha-Fluoro-17alpha-methyl-5beta-androstane-3alpha,11beta,17-triol 9alpha-Fluoro-17alpha-methyl-5beta-androstane-3alpha,11beta,17-triol C20H33FO3 340 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1CC[C@]2(C)O)C)C XKASGEXHNLDQIB-ZPPBZJDISA-N 34003 InChI=1S/C20H33FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h12-16,22-24H,4-11H2,1-3H3/t12-,13-,14+,15+,16+,17+,18+,19+,20+/m1/s1 C14616 cpd10316 MNXM153469 Grasan Chrysoidine Grasan Chrysoidine C12H12N4 212 ModelSEED 0 1 0 null 0 103.52 6.57561 null null null Nc1ccc(c(c1)N)/N=N/c1ccccc1 IWRVPXDHSLTIOC-FOCLMDBBSA-N 34640 InChI=1S/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2/b16-15+ C14617 cpd10317 MNXM38972 Fluprednisolone Fluprednisolone C21H27FO5 378 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F MYYIMZRZXIQBGI-HVIRSNARSA-N 34474 InChI=1S/C21H27FO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,23,25,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,18+,19-,20-,21-/m0/s1 C14618 cpd10318 MNXM65153 o-Chloroacetanilide o-Chloroacetanilide C8H8ClNO 169 ModelSEED 0 1 0 null 0 -9.61 1.1503 null null null CC(=O)Nc1ccccc1Cl KNVQTRVKSOEHPU-UHFFFAOYSA-N 35087 InChI=1S/C8H8ClNO/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11) C14619 cpd10319 MNXM34795 2-Acetamido-6H-dibenzo[b,d]pyran-6-one 2-Acetamido-6H-dibenzo[b,d]pyran-6-one C15H11NO3 253 ModelSEED 0 1 0 null 0 -39.86 2.84408 null null null CC(=O)Nc1ccc2c(c1)c1ccccc1c(=O)o2 RCYCXZHAYRTYPO-UHFFFAOYSA-N 34256 InChI=1S/C15H11NO3/c1-9(17)16-10-6-7-14-13(8-10)11-4-2-3-5-12(11)15(18)19-14/h2-8H,1H3,(H,16,17) C14620 cpd10320 MNXM39571 9-Fluoro-17-methyl-11-oxotestosterone 9-Fluoro-17-methyl-11-oxotestosterone C20H27FO3 334 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@]2(F)C(=O)C[C@]2([C@H]1CC[C@]2(C)O)C)C YUMWOIMGKYOLOA-MWTXUKJESA-N 34510 InChI=1S/C20H27FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-15,24H,4-9,11H2,1-3H3/t14-,15-,17-,18-,19-,20-/m0/s1 C14621 cpd10321 MNXM31440 (E)-Methoxy-4'-nitrostilbene (E)-Methoxy-4'-nitrostilbene C15H13NO3 255 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc(cc1)/C=C/c1ccc(cc1)N(=O)=O PDFBJCRLHMEJQP-NSCUHMNNSA-N 34006 InChI=1S/C15H13NO3/c1-19-15-10-6-13(7-11-15)3-2-12-4-8-14(9-5-12)16(17)18/h2-11H,1H3/b3-2+ C14622 cpd10322 MNXM38520 6-(Ethylthio)purine 6-(Ethylthio)purine C7H8N4S 180 ModelSEED 0 1 0 null 0 83.55 2.8115 null null null CCSc1ncnc2c1nc[nH]2 XTJLAIOQORFEOI-UHFFFAOYSA-N 34469 InChI=1S/C7H8N4S/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11) C14623 cpd10323 MNXM42070 Androstane-3,17-diol dipropionate Androstane-3,17-diol dipropionate C25H40O4 404 ModelSEED 0 1 0 null 0 -121.04 7.24532 null null null CCC(=O)O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)CC)C)C FWAYUWSHYLKUEY-LFWYWRBCSA-N 34537 InChI=1S/C25H40O4/c1-5-22(26)28-17-11-13-24(3)16(15-17)7-8-18-19-9-10-21(29-23(27)6-2)25(19,4)14-12-20(18)24/h16-21H,5-15H2,1-4H3/t16-,17+,18-,19-,20-,21-,24-,25-/m0/s1 C14624 cpd10324 MNXM39645 9alpha-Fluoro-6alpha-methylprednisolone 21-acetate 9alpha-Fluoro-6alpha-methylprednisolone 21-acetate C24H31FO6 434 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)C)F KYVZRGYRHWSJFB-OOACPSMNSA-N 34519 InChI=1S/C24H31FO6/c1-13-9-18-16-6-8-23(30,20(29)12-31-14(2)26)22(16,4)11-19(28)24(18,25)21(3)7-5-15(27)10-17(13)21/h5,7,10,13,16,18-19,28,30H,6,8-9,11-12H2,1-4H3/t13-,16-,18-,19-,21-,22-,23-,24-/m0/s1 C14625 cpd10325 MNXM34697 CB 1414 CB 1414 C18H18Cl2N3O2 378 ModelSEED -1 1 0 null 0 20.64 6.7683 null null null ClCCN(c1ccc(c(c1)C)/N=N/c1ccccc1C(=O)[O-])CCCl JRQFCUCILBFUNR-QURGRASLSA-M 34193 InChI=1S/C18H19Cl2N3O2/c1-13-12-14(23(10-8-19)11-9-20)6-7-16(13)21-22-17-5-3-2-4-15(17)18(24)25/h2-7,12H,8-11H2,1H3,(H,24,25)/p-1/b22-21+ C14626 cpd10326 MNXM33386 14-Hydroxytestosterone 14-Hydroxytestosterone C19H28O3 304 ModelSEED 0 1 0 null 0 -72.98 9.49423 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2O)C)C GLOZYJRFVSVZDB-XNIJUTNWSA-N 34158 InChI=1S/C19H28O3/c1-17-8-5-13(20)11-12(17)3-4-15-14(17)6-9-18(2)16(21)7-10-19(15,18)22/h11,14-16,21-22H,3-10H2,1-2H3/t14-,15+,16-,17-,18+,19+/m0/s1 C14627 cpd10327 MNXM37137 4,5alpha-Dihydro-2-(hydroxymethylene)testosterone 4,5alpha-Dihydro-2-(hydroxymethylene)testosterone C20H30O3 318 ModelSEED 0 1 0 null 0 -44.15 7.43481 null null null O=CC1=C(O)C[C@H]2[C@@](C1)(C)[C@H]1CC[C@]3([C@H]([C@@H]1CC2)CC[C@@H]3O)C DKCLFTBKKHWBQS-CVEXGSQQSA-N 34375 InChI=1S/C20H30O3/c1-19-8-7-16-14(15(19)5-6-18(19)23)4-3-13-9-17(22)12(11-21)10-20(13,16)2/h11,13-16,18,21,23H,3-10H2,1-2H3/b12-11-/t13-,14-,15-,16-,18-,19-,20-/m0/s1 C14628 cpd10328 MNXM53640 Fluorometholone 17-acetate Fluorometholone 17-acetate C24H31FO5 418 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C=C[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C YRFXGQHBPBMFHW-SBTZIJSASA-N 78354;34765 InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24-/m0/s1 C14629 cpd10329 MNXM39644 9alpha-Fluoro-11beta-hydroxy-6alpha-methylpregn-4-ene-3,20-dione 9alpha-Fluoro-11beta-hydroxy-6alpha-methylpregn-4-ene-3,20-dione C22H31FO3 362 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C RWGSFMGQJFCHTC-ORKYMPNQSA-N 34518 InChI=1S/C22H31FO3/c1-12-9-18-16-6-5-15(13(2)24)20(16,3)11-19(26)22(18,23)21(4)8-7-14(25)10-17(12)21/h10,12,15-16,18-19,26H,5-9,11H2,1-4H3/t12-,15+,16-,18-,19-,20+,21-,22-/m0/s1 C14630 cpd10330 MNXM38034 Cetadiol Cetadiol C19H30O2 290 ModelSEED 0 1 0 null 0 -30 6.87511 null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H](C2)O)C)C1)C CVCDJRPXEWJAAY-UVSUZTNJSA-N 34452 InChI=1S/C19H30O2/c1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14+,15+,16-,17-,18+,19-/m0/s1 C14631 cpd10331 MNXM38984 SKI22936 SKI22936 C22H30O3 342 ModelSEED 0 1 0 null 0 -50.81 6.78741 null null null O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C NUSUWEUUEXDJDY-CMYFSFSVSA-N 34475 InChI=1S/C22H30O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,20H,5-9,11H2,1-4H3/t12-,15-,16+,17-,20+,21-,22+/m0/s1 C14632 cpd10332 MNXM39106 7-Hydroxy-2-acetamidofluorene 7-Hydroxy-2-acetamidofluorene C15H13NO2 239 ModelSEED 0 1 0 null 0 -3.61 2.74235 null null null CC(=O)Nc1ccc2c(c1)Cc1c2ccc(c1)O RAYOKTUAMJNEFH-UHFFFAOYSA-N 34481 InChI=1S/C15H13NO2/c1-9(17)16-12-2-4-14-10(7-12)6-11-8-13(18)3-5-15(11)14/h2-5,7-8,18H,6H2,1H3,(H,16,17) C14633 cpd10333 MNXM61604 Methandriol dipropionate Methandriol dipropionate C26H40O4 416 ModelSEED 0 1 0 null 0 -102.98 6.94498 null null null CCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@]2(C)OC(=O)CC)C)C1)C YUKFLTKJFMBYJM-QNSWYLPSSA-N 34835 InChI=1S/C26H40O4/c1-6-22(27)29-18-10-13-24(3)17(16-18)8-9-19-20(24)11-14-25(4)21(19)12-15-26(25,5)30-23(28)7-2/h8,18-21H,6-7,9-16H2,1-5H3/t18-,19+,20-,21-,24-,25-,26-/m0/s1 C14634 cpd10334 MNXM33555 16alpha,17alpha-Epoxypregnenolone acetate 16alpha,17alpha-Epoxypregnenolone acetate C23H32O4 372 ModelSEED 0 1 0 null 0 -89.51 9.99506 null null null CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@@H]3[C@]2(O3)C(=O)C)C)C1)C YRLVTBXOGJMZNC-QHKUYLHMSA-N 34169 InChI=1S/C23H32O4/c1-13(24)23-20(27-23)12-19-17-6-5-15-11-16(26-14(2)25)7-9-21(15,3)18(17)8-10-22(19,23)4/h5,16-20H,6-12H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+/m0/s1 C14635 cpd10335 MNXM39641 U-6013 U-6013 C23H29FO6 420 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F ZOCUOMKMBMEYQV-GSLJADNHSA-N 34517 InChI=1S/C23H29FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h6,8,10,16-18,27,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1 C14636 cpd10336 MNXM33576 16beta-Hydroxy-3,11-dioxopregna-4,17(20)-dien-21-oic acid, gamma-lactone 16beta-Hydroxy-3,11-dioxopregna-4,17(20)-dien-21-oic acid, gamma-lactone C21H24O4 340 ModelSEED 0 1 0 null 0 -69.58 7.30662 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1C[C@H]1C2=CC(=O)O1)C)C GTTOVBJVDYVMSM-JPVNBAAASA-N 34173 InChI=1S/C21H23O4/c1-20-6-5-12(22)7-11(20)3-4-13-14-8-17-15(9-18(24)25-17)21(14,2)10-16(23)19(13)20/h7,9,13-14,19H,3-6,8,10H2,1-2H3/q-1/t13-,14-,19+,20-,21-/m0/s1 C14637 cpd10337 MNXM39639 9alpha-Fluoro-16alpha-hydroxyhydrocortisone 9alpha-Fluoro-16alpha-hydroxyhydrocortisone C21H29FO6 396 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)CC[C@]12C)F SXQQMCLQCSKJNC-OBYCQNJPSA-N 34516 InChI=1S/C21H29FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h7,13-16,23,25-26,28H,3-6,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1 C14638 cpd10338 MNXM35193 2-Indanone oxime 2-Indanone oxime C9H9NO 147 ModelSEED 0 1 0 null 0 46.32 4.07695 null null null O/N=C/1\Cc2c(C1)cccc2 UJLFLOAXKVGYIA-UHFFFAOYSA-N 34291 InChI=1S/C9H9NO/c11-10-9-5-7-3-1-2-4-8(7)6-9/h1-4,11H,5-6H2 C14639 cpd10339 MNXM52618 Estradiol cypionate Estradiol cypionate C26H36O3 396 ModelSEED 0 1 0 null 0 -36.54 4.78747 null null null O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O)CCC1CCCC1 UOACKFBJUYNSLK-XRKIENNPSA-N 34745 InChI=1S/C26H36O3/c1-26-15-14-21-20-10-8-19(27)16-18(20)7-9-22(21)23(26)11-12-24(26)29-25(28)13-6-17-4-2-3-5-17/h8,10,16-17,21-24,27H,2-7,9,11-15H2,1H3/t21-,22-,23+,24+,26+/m1/s1 C14640 cpd10340 MNXM46582 Cholesteryl oleate Cholesteryl oleate C45H78O2 650 ModelSEED 0 1 0 null 0 26.4 7.09349 null null null CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C RJECHNNFRHZQKU-RMUVNZEASA-N HMDB00918;HMDB05191 46898;34634;39859 InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 C14641 CPD-15951 cpd10341 MNXM61334 Melengestrol acetate Melengestrol acetate C25H32O4 396 ModelSEED 0 1 0 null 0 -51.04 7.11744 null null null O=C1CC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC(=C)[C@]2(OC(=O)C)C(=O)C)C)C)C UDKABVSQKJNZBH-DWNQPYOZSA-N 34831 InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3/t19-,20+,22+,23-,24+,25+/m1/s1 C14642 cpd10342 MNXM61291 Medrysone Medrysone C22H32O3 344 ModelSEED 0 1 0 null 0 -57.37 6.78693 null null null O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C GZENKSODFLBBHQ-ILSZZQPISA-N HMDB14398 34829 InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1 C14643 cpd10343 MNXM31163 4-Bromophenylthiourea 4-Bromophenylthiourea C7H7BrN2S 231 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [S-]/C(=[NH+]\c1ccc(cc1)Br)/N MRVQULNOKCOGHC-UHFFFAOYSA-N 34391 InChI=1S/C7H7BrN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11) C14644 cpd10344 MNXM52626 Estradiol-17-phenylpropionate Estradiol-17-phenylpropionate C27H32O3 404 ModelSEED 0 1 0 null 0 -22.5 4.50314 null null null O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O)CCc1ccccc1 LQWSQQKTZLDGME-RYIFMDQWSA-N 34746 InChI=1S/C27H32O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,9,11,17,22-25,28H,7-8,10,12-16H2,1H3/t22-,23-,24+,25+,27+/m1/s1 C14645 cpd10345 MNXM77995 11-Dehydroprogesterone 11-Dehydroprogesterone C21H28O2 312 ModelSEED 0 1 0 null 0 -4.98 6.80271 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2C=C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C XMUAORABVRJUDU-LEKSSAKUSA-N 34929 InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,11-12,16-19H,4-8,10H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 C14646 cpd10346 MNXM44675 Braxoron Braxoron C21H27BrO3 407 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@]2(Br)C(=O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C NWFOHSCPTMLQIH-GHMDXEKNSA-N 34585 InChI=1S/C21H27BrO3/c1-12(23)15-6-7-16-17-5-4-13-10-14(24)8-9-20(13,3)21(17,22)18(25)11-19(15,16)2/h10,15-17H,4-9,11H2,1-3H3/t15-,16+,17+,19-,20+,21+/m1/s1 C14647 cpd10347 MNXM38966 6alpha-Chloro-17-acetoxyprogesterone 6alpha-Chloro-17-acetoxyprogesterone C23H31ClO4 406 ModelSEED 0 1 0 null 0 -100.7 6.86883 null null null O=C1CC[C@]2(C(=C1)[C@@H](Cl)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C DCVGANSDLNPXGO-WXLIAARGSA-N 34473 InChI=1S/C23H31ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11,16-18,20H,5-10,12H2,1-4H3/t16-,17+,18+,20+,21-,22+,23+/m1/s1 C14648 cpd10348 MNXM33466 15alpha-Hydroxytestosterone 15alpha-Hydroxytestosterone C19H28O3 304 ModelSEED 0 1 0 null 0 -64.83 6.81871 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H](O)C[C@@H]2O)C)C KYGUQDTWUBBBSD-MJVYMRHDSA-N 34161;83028 InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)16(22)10-15(21)17(13)19/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14+,15+,16+,17-,18+,19-/m1/s1 C14649 CPD-11588 cpd10349 MNXM36517 6-Dehydroestrone 6-Dehydroestrone C18H20O2 268 ModelSEED 0 1 0 null 0 -11.24 4.24309 null null null Oc1ccc2c(c1)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C WTRRIQCGCGCMQA-CBZIJGRNSA-N 34339 InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,14-16,19H,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 C14650 cpd10350 MNXM33556 16,17-Epoxydeoxycorticosterone acetate 16,17-Epoxydeoxycorticosterone acetate C23H30O5 386 ModelSEED 0 1 0 null 0 -120.73 9.9961 null null null CC(=O)OCC(=O)[C@@]12O[C@@H]1C[C@@H]1[C@]2(C)CC[C@H]2[C@H]1CCC1=CC(=O)CC[C@]21C QZHWBQCNOKNTPO-UIHBBMEUSA-N 34170 InChI=1S/C23H30O5/c1-13(24)27-12-19(26)23-20(28-23)11-18-16-5-4-14-10-15(25)6-8-21(14,2)17(16)7-9-22(18,23)3/h10,16-18,20H,4-9,11-12H2,1-3H3/t16-,17+,18+,20-,21+,22+,23-/m1/s1 C14651 cpd10351 MNXM33819 17alpha-Ethynylestr-5(10)-ene-3alpha,17beta-diol 17alpha-Ethynylestr-5(10)-ene-3alpha,17beta-diol C20H28O2 300 ModelSEED 0 1 0 null 0 93.59 7.135 null null null C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C1CC[C@H](C2)O XSQAQKNJHGGMRV-KXMHTTHWSA-N 34186 InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,14,16-18,21-22H,4-12H2,2H3/t14-,16-,17-,18+,19+,20+/m1/s1 C14652 cpd10352 MNXM49167 Descinolone acetonide Descinolone acetonide C24H31FO5 418 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1C[C@@H]1[C@]2(OC(O1)(C)C)C(=O)C)C)C BSHYASCHOGHGHW-PIQRJGQMSA-N 34672 InChI=1S/C24H31FO5/c1-13(26)24-19(29-20(2,3)30-24)11-17-16-7-6-14-10-15(27)8-9-21(14,4)23(16,25)18(28)12-22(17,24)5/h8-10,16-19,28H,6-7,11-12H2,1-5H3/t16-,17-,18-,19+,21-,22-,23-,24+/m0/s1 C14653 cpd10353 MNXM33299 12alpha-Hydroxyprogesterone 12alpha-Hydroxyprogesterone C21H30O3 330 ModelSEED 0 1 0 null 0 -55.38 6.82195 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C GBYPMNXBNFQGAV-GCOKGBOCSA-N 34153 InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19-,20-,21+/m0/s1 C14654 cpd10354 MNXM33581 17,17-Dimethyl-18-norandrosta-4,13-dien-3-one 17,17-Dimethyl-18-norandrosta-4,13-dien-3-one C20H28O 284 ModelSEED 0 1 0 null 0 49.88 4.8135 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CCC2=C1CCC2(C)C)C SPKAUGWCKWXQFM-QSFXBCCZSA-N 34174 InChI=1S/C20H28O/c1-19(2)10-9-16-15-5-4-13-12-14(21)8-11-20(13,3)18(15)7-6-17(16)19/h12,15,18H,4-11H2,1-3H3/t15-,18-,20-/m0/s1 C14655 cpd10355 MNXM36484 3-Hydroxy-2-acetamidofluorene 3-Hydroxy-2-acetamidofluorene C15H13NO2 239 ModelSEED 0 1 0 null 0 -3.61 2.74235 null null null CC(=O)Nc1cc2Cc3c(c2cc1O)cccc3 MNPABTKJCQDDNY-UHFFFAOYSA-N 34335 InChI=1S/C15H13NO2/c1-9(17)16-14-7-11-6-10-4-2-3-5-12(10)13(11)8-15(14)18/h2-5,7-8,18H,6H2,1H3,(H,16,17) C14656 cpd10356 MNXM34468 2,3-Diphenylindone 2,3-Diphenylindone C21H14O 282 ModelSEED 0 1 0 null 0 72.2 2.87014 null null null O=C1c2ccccc2C(=C1c1ccccc1)c1ccccc1 POVRXYLNLVVNGW-UHFFFAOYSA-N 34231 InChI=1S/C21H14O/c22-21-18-14-8-7-13-17(18)19(15-9-3-1-4-10-15)20(21)16-11-5-2-6-12-16/h1-14H C14657 cpd10357 MNXM78008 Pregnenolone acetate Pregnenolone acetate C23H34O3 358 ModelSEED 0 1 0 null 0 -58 6.89614 null null null CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C(=O)C)C)C1)C CRRKVZVYZQXICQ-RJJCNJEVSA-N 34930 InChI=1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21H,6-13H2,1-4H3/t17-,18-,19+,20-,21-,22-,23+/m0/s1 C14658 cpd10358 MNXM45519 Carbestrol Carbestrol C17H21O3 273 ModelSEED -1 1 0 null 0 -47.39 1.4623 null null null CCC1=C(CC[CH]([CH]1C)C(=O)[O-])c1ccc(cc1)OC VJKVHUZOVAWKEB-UHFFFAOYSA-M 34610 InChI=1S/C17H22O3/c1-4-14-11(2)15(17(18)19)9-10-16(14)12-5-7-13(20-3)8-6-12/h5-8,11,15H,4,9-10H2,1-3H3,(H,18,19)/p-1 C14660 cpd10359 MNXM36588 17alpha-Ethyl-17beta-estradiol 3-methyl ether 17alpha-Ethyl-17beta-estradiol 3-methyl ether C21H30O2 314 ModelSEED 0 1 0 null 0 -8.59 4.3664 null null null CC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC NVYBDSYHTNOJSQ-MJCUULBUSA-N 34340 InChI=1S/C21H30O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h6,8,13,17-19,22H,4-5,7,9-12H2,1-3H3/t17-,18-,19+,20+,21+/m1/s1 C14661 cpd10360 MNXM31456 (E)-4-Nitrostilbene (E)-4-Nitrostilbene C14H11NO2 225 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1ccc(cc1)/C=C/c1ccccc1 ZISCOWXWCHUSMH-VOTSOKGWSA-N 377106;34007 InChI=1S/C14H11NO2/c16-15(17)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H/b7-6+ C14662 cpd10361 MNXM83721 Testosterone isocaproate Testosterone isocaproate C25H38O3 386 ModelSEED 0 1 0 null 0 -57.77 6.89793 null null null CC(CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C PPYHLSBUTAPNGT-BKWLFHPQSA-N 35001 InChI=1S/C25H38O3/c1-16(2)5-10-23(27)28-22-9-8-20-19-7-6-17-15-18(26)11-13-24(17,3)21(19)12-14-25(20,22)4/h15-16,19-22H,5-14H2,1-4H3/t19-,20-,21-,22-,24-,25-/m0/s1 C14663 cpd10362 MNXM33189 11beta,16alpha,17alpha,21-Tetrahydroxy-9alpha-fluoropregn-4-ene- 3,20-dione 16,17-acetonide 11beta,16alpha,17alpha,21-Tetrahydroxy-9alpha-fluoropregn-4-ene- 3,20-dione 16,17-acetonide C24H33FO6 436 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CCC1=CC(=O)CC[C@]21C)F)(C)C TZFZVQNBXVBQDC-JNQJZLCISA-N 34509 InChI=1S/C24H33FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h9,15-17,19,26,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1 C14664 cpd10363 MNXM588602 Oranabol Oranabol C20H29O3 317 ModelSEED -1 1 0 null 0 -55.87 6.95191 null null null O=C1CC[C@]2([CH](C1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C RXXBBHGCAXVBES-XMUHMHRVSA-N HMDB06027 34903 InChI=1S/C20H30O3/c1-18-9-8-16(21)17(22)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h12-14,22-23H,4-11H2,1-3H3/t12-,13+,14+,18-,19+,20+/m1/s1 C14665 cpd10364 MNXM32465 4-Methoxydibenzyl 4-Methoxydibenzyl C15H16O 212 ModelSEED 0 1 0 null 0 41.61 1.65051 null null null COc1ccc(cc1)CCc1ccccc1 AFPZIAQJQAQDAQ-UHFFFAOYSA-N 34070 InChI=1S/C15H16O/c1-16-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13/h2-6,9-12H,7-8H2,1H3 C14666 cpd10365 MNXM83724 Testosterone phenylpropionate Testosterone phenylpropionate C28H36O3 420 ModelSEED 0 1 0 null 0 -23.95 6.92947 null null null O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)CCc1ccccc1 HHSXYDOROIURIP-FEZCWRLCSA-N 35002 InChI=1S/C28H36O3/c1-27-16-14-21(29)18-20(27)9-10-22-23-11-12-25(28(23,2)17-15-24(22)27)31-26(30)13-8-19-6-4-3-5-7-19/h3-7,18,22-25H,8-17H2,1-2H3/t22-,23-,24-,25-,27-,28-/m0/s1 C14667 cpd10366 MNXM47684 Cortancyl Cortancyl C23H28O6 400 ModelSEED 0 1 0 null 0 -152.66 6.80924 null null null CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C MOVRKLZUVNCBIP-RFZYENFJSA-N 34655 InChI=1S/C23H28O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1 C14668 cpd10367 MNXM33293 11beta-Hydroxy-12alpha-bromoprogesterone 11beta-Hydroxy-12alpha-bromoprogesterone C21H29BrO3 409 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)[C@H](Br)[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C BJZVIASULZGRCL-YRCLAMMRSA-N 34152 InChI=1S/C21H29BrO3/c1-11(23)15-6-7-16-14-5-4-12-10-13(24)8-9-20(12,2)17(14)18(25)19(22)21(15,16)3/h10,14-19,25H,4-9H2,1-3H3/t14-,15+,16-,17+,18+,19-,20-,21+/m0/s1 C14669 cpd10368 MNXM33598 10beta-Hydroxynorethindrone 10beta-Hydroxynorethindrone C20H26O3 314 ModelSEED 0 1 0 null 0 41.79 8.67261 null null null C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12O GYRPICHNIDQFOD-RPZLJYRGSA-N 34175 InChI=1S/C20H26O3/c1-3-19(22)10-8-16-15-5-4-13-12-14(21)6-11-20(13,23)17(15)7-9-18(16,19)2/h1,12,15-17,22-23H,4-11H2,2H3/t15-,16-,17-,18-,19-,20+/m0/s1 C14670 cpd10369 MNXM33144 11-Ketoandrosterone 11-Ketoandrosterone C19H28O3 304 ModelSEED 0 1 0 null 0 -76.1 7.12662 null null null O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CCC2=O)C)C IUNYGQONJQTULL-UFTZPVOZSA-N HMDB06031 34134;34135 InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12+,13-,14-,17+,18-,19-/m0/s1 C14552;C14671 cpd10370 MNXM66200 p-Chlorobenzhydrol p-Chlorobenzhydrol C13H11ClO 218 ModelSEED 0 1 0 null 0 21.42 1.65299 null null null Clc1ccc(cc1)[CH](c1ccccc1)O AJYOOHCNOXWTKJ-UHFFFAOYSA-N 35091 InChI=1S/C13H11ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13,15H C14672 cpd10371 MNXM46549 7-Dehydrocholesterol benzoate 7-Dehydrocholesterol benzoate C34H48O2 488 ModelSEED 0 1 0 null 0 26.38 6.8789 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)c1ccccc1)C)C IHOQNBAZWVTKFK-BVBBTSNESA-N 34633 InChI=1S/C34H48O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-15,23-24,27,29-31H,9-11,16-22H2,1-5H3/t24-,27+,29-,30+,31+,33+,34-/m1/s1 C14673 cpd10372 MNXM33554 16alpha,17alpha-Dihydroxyprogesterone acetophenide 16alpha,17alpha-Dihydroxyprogesterone acetophenide C29H36O4 448 ModelSEED 0 1 0 null 0 -62.93 10.0302 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@]2(OC(O1)(C)c1ccccc1)C(=O)C)C)C AHBKIEXBQNRDNL-BXXPAUNWSA-N 34168 InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23+,24+,25-,26+,27+,28?,29-/m1/s1 C14674 cpd10373 MNXM33202 Corticosterone 21-acetate Corticosterone 21-acetate C23H32O5 388 ModelSEED 0 1 0 null 0 -129.06 6.83556 null null null CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C WKQCPUMQBMFPLC-ZWFCQKKLSA-N 34141 InChI=1S/C23H32O5/c1-13(24)28-12-20(27)18-7-6-17-16-5-4-14-10-15(25)8-9-22(14,2)21(16)19(26)11-23(17,18)3/h10,16-19,21,26H,4-9,11-12H2,1-3H3/t16-,17-,18+,19-,21+,22-,23-/m0/s1 C14675 cpd10374 MNXM37397 4-Chloroprogesterone 4-Chloroprogesterone C21H29ClO2 348 ModelSEED 0 1 0 null 0 -19.68 6.89359 null null null O=C1CC[C@]2(C(=C1Cl)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C MSWUPHPHYAFBLX-QCGOMIHKSA-N 34400 InChI=1S/C21H29ClO2/c1-12(23)14-6-7-15-13-4-5-17-19(22)18(24)9-11-21(17,3)16(13)8-10-20(14,15)2/h13-16H,4-11H2,1-3H3/t13-,14+,15-,16-,20+,21+/m0/s1 C14676 cpd10375 MNXM48973 delta1-Progesterone delta1-Progesterone C21H28O2 312 ModelSEED 0 1 0 null 0 -6.53 6.8154 null null null O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C QIEPWCSVQYUPIY-LEKSSAKUSA-N 34073 InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h8,10,12,16-19H,4-7,9,11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 C14677 cpd10376 MNXM38138 5-Hydroxy-2-acetamidofluorene 5-Hydroxy-2-acetamidofluorene C15H13NO2 239 ModelSEED 0 1 0 null 0 -3.61 2.74235 null null null CC(=O)Nc1ccc2c(c1)Cc1c2c(O)ccc1 LAMHNIXDQRUHBE-UHFFFAOYSA-N 34455 InChI=1S/C15H13NO2/c1-9(17)16-12-5-6-13-11(8-12)7-10-3-2-4-14(18)15(10)13/h2-6,8,18H,7H2,1H3,(H,16,17) C14678 cpd10377 MNXM66225 p-Methoxystilbene p-Methoxystilbene C15H14O 210 ModelSEED 0 1 0 null 0 54.33 1.90522 null null null COc1ccc(cc1)/C=C/c1ccccc1 XWYXLYCDZKRCAD-BQYQJAHWSA-N 35094 InChI=1S/C15H14O/c1-16-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13/h2-12H,1H3/b8-7+ C14679 cpd10378 MNXM38401 5beta-Pregnane-3alpha,17alpha,20alpha-triol 5beta-Pregnane-3alpha,17alpha,20alpha-triol C21H36O3 336 ModelSEED 0 1 0 null 0 -87.12 7.20216 null null null O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)[C@@H](O)C)C)C SCPADBBISMMJAW-UHHUKTEYSA-N 34464 InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18-,19-,20-,21-/m0/s1 C14680 cpd10379 MNXM33511 16alpha,17alpha-Epoxyprogesterone 16alpha,17alpha-Epoxyprogesterone C21H28O3 328 ModelSEED 0 1 0 null 0 -47.05 9.9868 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@]2(O1)C(=O)C)C)C LHNVKVKZPHUYQO-SRWWVFQWSA-N 34167 InChI=1S/C21H28O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1 C14681 cpd10380 MNXM36608 3-Methoxyestra-2,5(10)-dien-17beta-ol 3-Methoxyestra-2,5(10)-dien-17beta-ol C19H28O2 288 ModelSEED 0 1 0 null 0 15.75 4.71338 null null null COC1=CCC2=C(C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C XFFZLECPCHQJIR-GFEQUFNTSA-N 34341 InChI=1S/C19H28O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,15-18,20H,3,5-11H2,1-2H3/t15-,16-,17+,18+,19+/m1/s1 C14682 cpd10381 MNXM33194 11beta-Hydroxy-17alpha-methyltestosterone 11beta-Hydroxy-17alpha-methyltestosterone C20H30O3 318 ModelSEED 0 1 0 null 0 -66.15 6.82574 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(C)O)C)C UBIBSXMTVJAYTQ-OWLVHUDESA-N 34140 InChI=1S/C20H30O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h10,14-17,22-23H,4-9,11H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-/m0/s1 C14683 cpd10382 MNXM33681 4,9(11)-Androstadien-17alpha-methyl-17beta-ol-3-one 4,9(11)-Androstadien-17alpha-methyl-17beta-ol-3-one C20H28O2 300 ModelSEED 0 1 0 null 0 -6.93 6.7898 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1C2=CC[C@]2([C@H]1CC[C@]2(C)O)C)C BFMZZSBHQOCQFQ-HTDHLNIYSA-N 34182 InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h7,12,15,17,22H,4-6,8-11H2,1-3H3/t15-,17+,18+,19+,20+/m1/s1 C14684 cpd10383 MNXM32152 Dibenzyl Dibenzyl C14H14 182 ModelSEED 0 1 0 null 0 70.12 1.78531 null null null c1ccc(cc1)CCc1ccccc1 QWUWMCYKGHVNAV-UHFFFAOYSA-N 34047 InChI=1S/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H2 C14685 cpd10384 MNXM50561 Dicyclohexylamine Dicyclohexylamine C12H24N 182 ModelSEED 1 1 0 null 0 47.43 2.66412 null null null C1CCC(CC1)[NH2+]C1CCCCC1 XBPCUCUWBYBCDP-UHFFFAOYSA-O 34694 InChI=1S/C12H23N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H,1-10H2/p+1 C14686 CPD0-1376 cpd10385 MNXM35048 2-Ethoxyethanol 2-Ethoxyethanol C4H10O2 90 ModelSEED 0 1 0 null 0 -63.49 0.51342 null null null OCCOCC ZNQVEEAIQZEUHB-UHFFFAOYSA-N HMDB31213 46788;34272;42340 InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3 C14687 cpd10386 MNXM44371 2,2'-Dichlorethyl ether 2,2'-Dichlorethyl ether C4H8Cl2O 142 ModelSEED 0 1 0 null 0 -40.12 1.10238 null null null ClCCOCCCl ZNSMNVMLTJELDZ-UHFFFAOYSA-N 34573 InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2 C14688 cpd10387 MNXM50609 2,2'-Oxydiethanol 2,2'-Oxydiethanol C4H10O3 106 ModelSEED 0 1 0 null 0 -99.72 0.594398 null null null OCCOCCO MTHSVFCYNBDYFN-UHFFFAOYSA-N 46807;34700;44774 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 C14689 cpd10388 MNXM683496 Tetraethylenepentamine Tetraethylenepentamine C8H26N5 192 ModelSEED 3 1 0 null 0 27.41 1.5868 null null null [NH3+]CCNCC[NH2+]CCNCC[NH3+] FAGUFWYHJQFNRV-UHFFFAOYSA-Q HMDB32465 49798;35007;49797 InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2/p+3 C14690 cpd10389 MNXM87917 Triethylamine Triethylamine C6H16N 102 ModelSEED 1 1 0 null 0 9.41 1.24306 null null null CC[NH+](CC)CC ZMANZCXQSJIPKH-UHFFFAOYSA-O HMDB32539 35026;45791 InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3/p+1 C14691 TRIETHYLAMINE cpd10390 MNXM46428 Chlorodibromomethane Chlorodibromomethane CHBr2Cl 208 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC(Br)Br GATVIKZLVQHOMN-UHFFFAOYSA-N HMDB59903 34627 InChI=1S/CHBr2Cl/c2-1(3)4/h1H C14692 cpd10391 MNXM34587 BHT BHT C15H24O 220 ModelSEED 0 1 0 null 0 -15.15 1.61289 null null null Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C NLZUEZXRPGMBCV-UHFFFAOYSA-N HMDB33826 34247 InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3 C14693 CPD-18942 cpd10392 MNXM63961 Neozone Neozone C16H13N 219 ModelSEED 0 1 0 null 0 83.511 2.64538 null null null c1ccc(cc1)Nc1ccc2c(c1)cccc2 KEQFTVQCIQJIQW-UHFFFAOYSA-N HMDB32865 34877 InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H C14694 cpd10393 MNXM5852 Triglycollamic acid Triglycollamic acid C6H6NO6 188 ModelSEED -3 1 0 null 0 -220.04 1.2165 null null null [O-]C(=O)CN(CC(=O)[O-])CC(=O)[O-] MGFYIUFZLHCRTH-UHFFFAOYSA-K 25548;39053;39055;39056;39057;44557;34889;44555 InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3 C14695 CPD-10188 cpd10394 MNXM19926 1-Nonanol 1-Nonanol C9H20O 144 ModelSEED 0 1 0 null 0 -32.19 0.721888 null null null CCCCCCCCCO ZWRUINPWMLAQRD-UHFFFAOYSA-N HMDB31265 35986;32893;34109;42305 InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3 C14696 cpd10395 MNXM37577 p-Isoamylphenol p-Isoamylphenol C11H16O 164 ModelSEED 0 1 0 null 0 -6.86 0.912219 null null null CC(CCc1ccc(cc1)O)C YSNKZJBCZRIRQO-UHFFFAOYSA-N 34428 InChI=1S/C11H16O/c1-9(2)3-4-10-5-7-11(12)8-6-10/h5-9,12H,3-4H2,1-2H3 C14697 cpd10396 MNXM37650 p-Heptylphenol p-Heptylphenol C13H20O 192 ModelSEED 0 1 0 null 0 -1.81 1.00984 null null null CCCCCCCc1ccc(cc1)O KNDDEFBFJLKPFE-UHFFFAOYSA-N 34438 InChI=1S/C13H20O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11,14H,2-7H2,1H3 C14698 cpd10397 MNXM32815 1-Hydroxychlordene 1-Hydroxychlordene C10H6Cl6O 352 ModelSEED 0 1 0 null 0 -37.09 9.63359 null null null O[CH]1C=C[CH]2[CH]1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl YQWCIPIEEBVRNY-UHFFFAOYSA-N 34091 InChI=1S/C10H6Cl6O/c11-6-7(12)9(14)5-3(1-2-4(5)17)8(6,13)10(9,15)16/h1-5,17H C14699 cpd10398 MNXM34933 Ethoxyflurane Ethoxyflurane C4H6ClF3O 162 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOC([CH](Cl)F)(F)F WOKICPFFJCXEDW-UHFFFAOYSA-N 34266 InChI=1S/C4H6ClF3O/c1-2-9-4(7,8)3(5)6/h3H,2H2,1H3 C14700 cpd10399 MNXM114370 Paraquat Paraquat C12H14N2 186 ModelSEED 2 1 0 null 0 106.88 2.88653 null null null C[n+]1ccc(cc1)c1cc[n+](cc1)C INFDPOAKFNIJBF-UHFFFAOYSA-N 34905 InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2 C14701 CPD0-2336 cpd10400 MNXM32162 o-Dinitrobenzene o-Dinitrobenzene C6H4N2O4 168 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1ccccc1N(=O)=O IZUKQUVSCNEFMJ-UHFFFAOYSA-N 34053 InChI=1S/C6H4N2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H C14702 cpd10401 MNXM32410 1,8-Dimethylnaphthalene 1,8-Dimethylnaphthalene C12H12 156 ModelSEED 0 1 0 null 0 39.811 2.31319 null null null Cc1cccc2c1c(C)ccc2 XAABPYINPXYOLM-UHFFFAOYSA-N 48610 InChI=1S/C12H12/c1-9-5-3-7-11-8-4-6-10(2)12(9)11/h3-8H,1-2H3 C14703 cpd10402 MNXM63897 Dimethylnitrosamine Dimethylnitrosamine C2H6N2O 74 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=NN(C)C UMFJAHHVKNCGLG-UHFFFAOYSA-N HMDB31419 35807;21778;34874 InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3 C14704 CPD-18996 cpd10403 MNXM31999 1,1,1,2-Tetrachloroethane 1,1,1,2-Tetrachloroethane C2H2Cl4 166 ModelSEED 0 1 0 null 0 -17.69 1.10781 null null null ClCC(Cl)(Cl)Cl QVLAWKAXOMEXPM-UHFFFAOYSA-N 34024 InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2 C14705 1112-TETRACHLOROETHANE cpd10404 MNXM50600 DES DES C4H10O4S 154 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOS(=O)(=O)OCC DENRZWYUOJLTMF-UHFFFAOYSA-N 34699 InChI=1S/C4H10O4S/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3 C14706 cpd10405 MNXM44772 Bromoform Bromoform CHBr3 253 ModelSEED 0 1 0 null 0 10000000 10000000 null null null BrC(Br)Br DIKBFYAXUHHXCS-UHFFFAOYSA-N 38682;29363;34592;49730 InChI=1S/CHBr3/c2-1(3)4/h1H C14707 cpd10406 MNXM44766 Bromodichloromethane Bromodichloromethane CHBrCl2 163 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC(Br)Cl FMWLUWPQPKEARP-UHFFFAOYSA-N 34591 InChI=1S/CHBrCl2/c2-1(3)4/h1H C14708 cpd10407 MNXM83687 tert-Butyl benzoate tert-Butyl benzoate C11H14O2 178 ModelSEED 0 1 0 null 0 -49.08 1.01661 null null null O=C(c1ccccc1)OC(C)(C)C LYDRKKWPKKEMNZ-UHFFFAOYSA-N 34034 InChI=1S/C11H14O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3 C14709 cpd10408 MNXM5188 ibutoh Isobutyl alcohol C4H10O 74 ModelSEED 0 1 0 null 0 -42.1 0.307438 null null null OCC(C)C ZXEKIIBDNHEJCQ-UHFFFAOYSA-N HMDB06006 46645 InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 C14710 ibutoh ISOBUTANOL cpd10409 MNXM64550 Nickel chloride Nickel chloride Cl2Ni 129 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Cl.Cl.[Ni+2] QMMRZOWCJAIUJA-UHFFFAOYSA-L 34887 InChI=1S/2ClH.Ni/h2*1H;/q;;+2/p-2 C14711 cpd10410 MNXM34564 2,5-DCA 2,5-DCA C6H5Cl2N 161 ModelSEED 0 1 0 null 0 22.92 1.37299 null null null Clc1ccc(c(c1)N)Cl AVYGCQXNNJPXSS-UHFFFAOYSA-N 34245 InChI=1S/C6H5Cl2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2 C14712 cpd10411 MNXM34528 2,4-Dinitroaniline 2,4-Dinitroaniline C6H5N3O4 183 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1ccc(c(c1)N(=O)=O)N LXQOQPGNCGEELI-UHFFFAOYSA-N 34242 InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2 C14713 cpd10412 MNXM34721 m,p'-DDD m,p'-DDD C14H10Cl4 318 ModelSEED 0 1 0 null 0 45.56 2.0723 null null null Clc1ccc(cc1)[CH](c1cccc(c1)Cl)C(Cl)Cl SMFZKOLFXRQOIX-UHFFFAOYSA-N 34255 InChI=1S/C14H10Cl4/c15-11-6-4-9(5-7-11)13(14(17)18)10-2-1-3-12(16)8-10/h1-8,13-14H C14714 cpd10413 MNXM37375 Chloroxylenol Chloroxylenol C8H9ClO 156 ModelSEED 0 1 0 null 0 -18.52 1.37464 null null null Oc1cc(C)c(c(c1)C)Cl OSDLLIBGSJNGJE-UHFFFAOYSA-N 34393 InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3 C14715 cpd10414 MNXM35054 2-Ethylhexyl-4-hydroxybenzoate 2-Ethylhexyl-4-hydroxybenzoate C15H22O3 250 ModelSEED 0 1 0 null 0 -78.85 1.10892 null null null CCCC[CH](COC(=O)c1ccc(cc1)O)CC VTIMKVIDORQQFA-UHFFFAOYSA-N 34274 InChI=1S/C15H22O3/c1-3-5-6-12(4-2)11-18-15(17)13-7-9-14(16)10-8-13/h7-10,12,16H,3-6,11H2,1-2H3 C14716 cpd10415 MNXM33413 15-Deoxy-PGJ2 15-Deoxy-PGJ2 C20H27O3 315 ModelSEED -1 1 0 null 0 6.05 2.7281 null null null CCCCC/C=C/C=C/1\[C@@H](C/C=C\CCCC(=O)[O-])C=CC1=O VHRUMKCAEVRUBK-GODQJPCRSA-M HMDB05079 2142702 34159;85236 InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/p-1/b9-7-,10-6+,18-13+/t17-/m0/s1 C14717 cpd10416 MNXM56171 Heptylparaben Heptylparaben C14H20O3 236 ModelSEED 0 1 0 null 0 -78.66 1.12047 null null null CCCCCCCOC(=O)c1ccc(cc1)O ZTJORNVITHUQJA-UHFFFAOYSA-N HMDB34462 34788 InChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10,15H,2-6,11H2,1H3 C14718 cpd10417 MNXM158366 Methallenestrilphenol Methallenestrilphenol C17H19O3 271 ModelSEED -1 1 0 null 0 -78.299 2.1932 null null null CC[CH](C(C(=O)[O-])(C)C)c1ccc2c(c1)ccc(c2)O OKLBSPJQRWHBMY-UHFFFAOYSA-M 34865 InChI=1S/C17H20O3/c1-4-15(17(2,3)16(19)20)13-6-5-12-10-14(18)8-7-11(12)9-13/h5-10,15,18H,4H2,1-3H3,(H,19,20)/p-1 C14719 cpd10418 MNXM37440 4-Ethyl-7-hydroxy-3-(p-methoxyphenyl)coumarin 4-Ethyl-7-hydroxy-3-(p-methoxyphenyl)coumarin C18H16O4 296 ModelSEED 0 1 0 null 0 -60.27 2.3419 null null null CCc1c(c2ccc(cc2)OC)c(=O)oc2c1ccc(c2)O OFVOGSOIXOYRRC-UHFFFAOYSA-N 34403 InChI=1S/C18H16O4/c1-3-14-15-9-6-12(19)10-16(15)22-18(20)17(14)11-4-7-13(21-2)8-5-11/h4-10,19H,3H2,1-2H3 C14720 cpd10419 MNXM5531 34a-Deoxy-rifamycin W 34a-Deoxy-rifamycin W C35H44NO10 638 ModelSEED -1 1 0 null 0 -216.15 3.54921 null null null O[C@H]1[C@@H](C)/C=C(\C)/C(=O)c2c3C(=O)C=C(C(=O)c3c(c(c2[O-])C)O)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]1C)O)C)O)C)O)C)/C VFGOUSMZKMNRLA-CVQHHNHTSA-M 34349 InChI=1S/C35H45NO10/c1-14-10-9-11-15(2)35(46)36-22-13-23(37)24-25(32(43)21(8)33(44)26(24)34(22)45)29(40)17(4)12-16(3)28(39)19(6)31(42)20(7)30(41)18(5)27(14)38/h9-14,16,18-20,27-28,30-31,38-39,41-44H,1-8H3,(H,36,46)/p-1/b10-9+,15-11-,17-12+/t14-,16-,18+,19+,20+,27-,28-,30+,31+/m0/s1 C14721 cpd10420 MNXM5292 Rifamycin W-hemiacetal Rifamycin W-hemiacetal C35H42NO11 652 ModelSEED -1 1 0 null 0 -245.22 3.54604 null null null C[C@@H]1[C@@H](O)[C@@H]2/C=C(\C)/C(=O)c3c4C(=O)C=C(C(=O)c4c(c(c3[O-])C)O)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]1O[CH]2O)C)O)C)O)C)/C NCODPHFFVLKXKM-UIYPQIFSSA-M 34949 InChI=1S/C35H43NO11/c1-13-9-8-10-14(2)34(45)36-21-12-22(37)23-24(30(42)17(5)31(43)25(23)32(21)44)27(39)15(3)11-20-29(41)19(7)33(47-35(20)46)18(6)28(40)16(4)26(13)38/h8-13,16,18-20,26,28-29,33,35,38,40-43,46H,1-7H3,(H,36,45)/p-1/b9-8+,14-10-,15-11+/t13-,16+,18+,19+,20-,26-,28+,29+,33-,35?/m0/s1 C14722 CPD-10240 cpd10421 MNXM7746 Rifamycin Z Rifamycin Z C35H40NO11 650 ModelSEED -1 1 0 null 0 -242.96 3.51152 null null null C[C@@H]1[C@@H](O)[C@@H]2/C=C(\C)/C(=O)c3c4C(=O)C=C(C(=O)c4c(c(c3[O-])C)O)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]1OC2=O)C)O)C)O)C)/C OPAMTDKYMHWYPP-HSEBVMCKSA-M 34950 InChI=1S/C35H41NO11/c1-13-9-8-10-14(2)34(45)36-21-12-22(37)23-24(30(42)17(5)31(43)25(23)32(21)44)27(39)15(3)11-20-29(41)19(7)33(47-35(20)46)18(6)28(40)16(4)26(13)38/h8-13,16,18-20,26,28-29,33,38,40-43H,1-7H3,(H,36,45)/p-1/b9-8+,14-10-,15-11+/t13-,16+,18+,19+,20-,26-,28+,29+,33-/m0/s1 C14723 cpd10422 MNXM4310 Demethyl-desacetyl-rifamycin S Demethyl-desacetyl-rifamycin S C34H41NO11 639 ModelSEED 0 1 0 null 0 -240.82 3.89773 null null null C[CH]1[CH](O)/C=C/OC2(C)Oc3c(C2=O)c2C(=O)C=C(C(=O)c2c(c3C)O)NC(=O)/C(=C\C=C\[CH]([CH]([CH]([CH]([CH]([CH]1O)C)O)C)O)C)/C VCKBLTRSSYIXLX-ONLQGICSSA-M 34669 InChI=1S/C34H41NO11/c1-14-9-8-10-15(2)33(44)35-20-13-22(37)23-24(30(20)42)29(41)19(6)31-25(23)32(43)34(7,46-31)45-12-11-21(36)16(3)27(39)18(5)28(40)17(4)26(14)38/h8-14,16-18,21,26-28,36,38-41H,1-7H3,(H,35,44)/p-1/b9-8+,12-11+,15-10- C14724 cpd10423 MNXM5492 Demethyl-desacetyl-rifamycin SV Demethyl-desacetyl-rifamycin SV C34H42NO11 640 ModelSEED -1 1 0 null 0 -256.689 3.81975 null null null C[C@H]1[C@@H](O)/C=C/OC2(C)Oc3c(C2=O)c2c(O)cc(c(c2c(c3C)O)O)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@@H]1O)C)O)C)O)C)/C SZBBSPYCRZEOIN-JBVOWMGNSA-M 34670 InChI=1S/C34H43NO11/c1-14-9-8-10-15(2)33(44)35-20-13-22(37)23-24(30(20)42)29(41)19(6)31-25(23)32(43)34(7,46-31)45-12-11-21(36)16(3)27(39)18(5)28(40)17(4)26(14)38/h8-14,16-18,21,26-28,36-42H,1-7H3,(H,35,44)/p-1/b9-8+,12-11+,15-10-/t14-,16+,17+,18-,21-,26-,27+,28+,34?/m0/s1 C14725 cpd10424 MNXM34274 2,2',3,3',4',5,5'-heptachloro-4-biphenylol 2,2',3,3',4',5,5'-heptachloro-4-biphenylol C12H2Cl7O 407 ModelSEED -1 1 0 null 0 2.58 4.63722 null null null Clc1cc(c(c(c1[O-])Cl)Cl)c1cc(Cl)c(c(c1Cl)Cl)Cl NMAGXCAAKZMNOI-UHFFFAOYSA-M 34194 InChI=1S/C12H3Cl7O/c13-5-1-3(7(15)10(18)9(5)17)4-2-6(14)12(20)11(19)8(4)16/h1-2,20H/p-1 C14726 cpd10425 MNXM5493 27-O-Demethyl-rifamycin SV 27-O-Demethyl-rifamycin SV C36H44NO12 682 ModelSEED -1 1 0 null 0 -294.139 3.84346 null null null CC(=O)O[C@@H]1[C@@H](C)[C@@H](O)/C=C/OC2(C)Oc3c(C2=O)c2c(O)cc(c(c2c(c3C)O)O)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@@H]1C)O)C)O)C)/C OBIXNJCNRZELPA-FFICIXETSA-M 34311;84572 InChI=1S/C36H45NO12/c1-15-10-9-11-16(2)35(46)37-22-14-24(40)25-26(31(22)44)30(43)20(6)33-27(25)34(45)36(8,49-33)47-13-12-23(39)17(3)32(48-21(7)38)19(5)29(42)18(4)28(15)41/h9-15,17-19,23,28-29,32,39-44H,1-8H3,(H,37,46)/p-1/b10-9+,13-12+,16-11-/t15-,17+,18+,19+,23-,28-,29+,32+,36-/m0/s1 C14727 CPD-10237 cpd10426 MNXM34276 2,2',3,3',4',5-Hexachloro-4-biphenylol 2,2',3,3',4',5-Hexachloro-4-biphenylol C12H3Cl6O 373 ModelSEED -1 1 0 null 0 6.02 4.06706 null null null Clc1c(Cl)ccc(c1Cl)c1cc(Cl)c(c(c1Cl)Cl)[O-] GBRSRHQBVBUJCF-UHFFFAOYSA-M 34195 InChI=1S/C12H4Cl6O/c13-6-2-1-4(8(15)10(6)17)5-3-7(14)12(19)11(18)9(5)16/h1-3,19H/p-1 C14728 cpd10428 MNXM34282 2,2',3,4',5,5'-Hexachloro-4-biphenylol 2,2',3,4',5,5'-Hexachloro-4-biphenylol C12H3Cl6O 373 ModelSEED -1 1 0 null 0 4.1 3.98839 null null null Clc1cc(Cl)c(cc1c1cc(Cl)c(c(c1Cl)Cl)[O-])Cl KVRQWFNZIYFJRU-UHFFFAOYSA-M 34200 InChI=1S/C12H4Cl6O/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)12(19)11(18)10(5)17/h1-3,19H/p-1 C14730 cpd10429 MNXM33560 16alpha-Bromo-17beta-estradiol 16alpha-Bromo-17beta-estradiol C18H23BrO2 351 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Br[C@@H]1C[C@@H]2[C@]([C@H]1O)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O ICCJJRSEGGYXMX-ZXXIGWHRSA-N 34171 InChI=1S/C18H23BrO2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21/h3,5,8,13-17,20-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1 C14731 cpd10430 MNXM94297 5-OxoETE 5-OxoETE C20H29O3 317 ModelSEED -1 1 0 null 0 -4.54 2.15923 null null null CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)[O-] MEASLHGILYBXFO-XTDASVJISA-M HMDB10217 2161921 52449;120616;34460;52287;60950;65342 InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,13-12-,16-14+ C14732 CE2084 cpd10431 MNXM34146 2',3',4',5'-Tetrachloro-3-biphenylol 2',3',4',5'-Tetrachloro-3-biphenylol C12H6Cl4O 306 ModelSEED 0 1 0 null 0 8.04 3.0513 null null null Oc1cccc(c1)c1cc(Cl)c(c(c1Cl)Cl)Cl FNSUIQQZIUKGPW-UHFFFAOYSA-N 34189 InChI=1S/C12H6Cl4O/c13-9-5-8(10(14)12(16)11(9)15)6-2-1-3-7(17)4-6/h1-5,17H C14733 cpd10432 MNXM34167 2',5'-Dichloro-3-biphenylol 2',5'-Dichloro-3-biphenylol C12H8Cl2O 238 ModelSEED 0 1 0 null 0 13 2.04095 null null null Oc1cccc(c1)c1cc(Cl)ccc1Cl MRRLNQOPCMALNK-UHFFFAOYSA-N 34192 InChI=1S/C12H8Cl2O/c13-9-4-5-12(14)11(7-9)8-2-1-3-10(15)6-8/h1-7,15H C14734 cpd10433 MNXM34166 2',5'-Dichloro-2-biphenylol 2',5'-Dichloro-2-biphenylol C12H8Cl2O 238 ModelSEED 0 1 0 null 0 13 2.04095 null null null Clc1ccc(c(c1)c1ccccc1O)Cl LKDWVOYFEVHMEJ-UHFFFAOYSA-N 34191 InChI=1S/C12H8Cl2O/c13-8-5-6-11(14)10(7-8)9-3-1-2-4-12(9)15/h1-7,15H C14736 cpd10434 MNXM37056 3,4',5-Trichloro-4-biphenylol 3,4',5-Trichloro-4-biphenylol C12H6Cl3O 271 ModelSEED -1 1 0 null 0 16.34 2.59382 null null null Clc1ccc(cc1)c1cc(Cl)c(c(c1)Cl)[O-] OICMUGIRBDYVOV-UHFFFAOYSA-M 34362 InChI=1S/C12H7Cl3O/c13-9-3-1-7(2-4-9)8-5-10(14)12(16)11(15)6-8/h1-6,16H/p-1 C14737 cpd10435 MNXM57284 Indanestrol Indanestrol C18H20O2 268 ModelSEED 0 1 0 null 0 -5.26 1.97033 null null null CC[CH]1[CH](c2ccc(cc2)O)[CH](c2c1ccc(c2)O)C UVOBXMBJOYYZST-UHFFFAOYSA-N 34798 InChI=1S/C18H20O2/c1-3-15-16-9-8-14(20)10-17(16)11(2)18(15)12-4-6-13(19)7-5-12/h4-11,15,18-20H,3H2,1-2H3 C14738 cpd10436 MNXM40905 alpha,alpha'-Diethyl-3,4,3',4'-stilbenetetraol alpha,alpha'-Diethyl-3,4,3',4'-stilbenetetraol C18H20O4 300 ModelSEED 0 1 0 null 0 -77.02 2.43071 null null null CC/C(=C(\c1ccc(c(c1)O)O)/CC)/c1ccc(c(c1)O)O BMZDNFTWCWJBFC-BUHFOSPRSA-N InChI=1S/C18H20O4/c1-3-13(11-5-7-15(19)17(21)9-11)14(4-2)12-6-8-16(20)18(22)10-12/h5-10,19-22H,3-4H2,1-2H3/b14-13+ C14739 cpd10437 MNXM40908 alpha,alpha'-Diethyl-3,4,4'-stilbenetriol alpha,alpha'-Diethyl-3,4,4'-stilbenetriol C18H20O3 284 ModelSEED 0 1 0 null 0 -37.54 2.23197 null null null CC/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(c(c1)O)O MOVGOKPAVPTKIV-FOCLMDBBSA-N 35055 InChI=1S/C18H20O3/c1-3-15(12-5-8-14(19)9-6-12)16(4-2)13-7-10-17(20)18(21)11-13/h5-11,19-21H,3-4H2,1-2H3/b16-15+ C14740 cpd10438 MNXM37580 o-Cymen-5y-ol o-Cymen-5y-ol C10H14O 150 ModelSEED 0 1 0 null 0 -11.73 1.09973 null null null Oc1ccc(c(c1)C)C(C)C IJALWSVNUBBQRA-UHFFFAOYSA-N 34429 InChI=1S/C10H14O/c1-7(2)10-5-4-9(11)6-8(10)3/h4-7,11H,1-3H3 C14741 cpd10439 MNXM63898 N-Nitrosodiphenylamine N-Nitrosodiphenylamine C12H10N2O 198 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=NN(c1ccccc1)c1ccccc1 UBUCNCOMADRQHX-UHFFFAOYSA-N 34875 InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H C14742 cpd10440 MNXM58116 Isophorone Isophorone C9H14O 138 ModelSEED 0 1 0 null 0 -8.91 0.941872 null null null CC1=CC(=O)CC(C1)(C)C HJOVHMDZYOCNQW-UHFFFAOYSA-N HMDB31195 34800 InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3 C14743 cpd10441 MNXM724542 Dacthal Dacthal C10H6Cl4O4 330 ModelSEED 0 1 0 null 0 -144.98 2.80596 null null null COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC NPOJQCVWMSKXDN-UHFFFAOYSA-N 34664 InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3 C14744 cpd10442 MNXM89400 Zindoxifene Zindoxifene C21H21NO4 351 ModelSEED 0 1 0 null 0 -51.13 2.29641 null null null CCn1c(c2ccc(cc2)OC(=O)C)c(c2c1ccc(c2)OC(=O)C)C KSZGVNZSUJHOJA-UHFFFAOYSA-N 35052 InChI=1S/C21H21NO4/c1-5-22-20-11-10-18(26-15(4)24)12-19(20)13(2)21(22)16-6-8-17(9-7-16)25-14(3)23/h6-12H,5H2,1-4H3 C14745 cpd10443 MNXM46342 Chlordimeform Chlordimeform C10H13ClN2 196 ModelSEED 0 1 0 null 0 70.61 3.56258 null null null CN(/C=[NH+]/c1ccc(cc1C)Cl)C STUSTWKEFDQFFZ-KPKJPENVSA-O 34629 InChI=1S/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3/p+1/b12-7+ C14746 cpd10444 MNXM34309 2,2'-Bisphenol F 2,2'-Bisphenol F C13H12O2 200 ModelSEED 0 1 0 null 0 -14.14 1.71149 null null null Oc1ccccc1Cc1ccccc1O MQCPOLNSJCWPGT-UHFFFAOYSA-N 34207 InChI=1S/C13H12O2/c14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1-8,14-15H,9H2 C14747 cpd10445 MNXM6760 20-HETE 20-HETE C20H31O3 319 ModelSEED -1 1 0 null 0 -4.38 2.17004 null null null OCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] NNDIXBJHNLFJJP-DTLRTWKJSA-M HMDB05998 2142780 34306;76624 InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/p-1/b3-1-,6-4-,9-7-,12-10- C14748 cpd10446 MNXM164070 19(S)-HETE 19(S)-HETE C20H31O3 319 ModelSEED -1 1 0 null 0 -6.19 2.10618 null null null C[C@@H](CCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])O XFUXZHQUWPFWPR-DZBJBCEBSA-M HMDB11136 34185 InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/p-1/b5-3-,6-4-,11-9-,12-10-/t19-/m0/s1 C14749 cpd10447 MNXM41607 trans-Zearalenol trans-Zearalenol C18H24O5 320 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1CCC/C=C/c2cc(O)cc(c2C(=O)O[C@H](CCC1)C)O FPQFYIAXQDXNOR-QDKLYSGJSA-N HMDB41824 35065 InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14+/m0/s1 C14750 cpd10448 MNXM44186 beta-Zearalenol beta-Zearalenol C18H24O5 320 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CCC/C=C/c2cc(O)cc(c2C(=O)O[C@H](CCC1)C)O FPQFYIAXQDXNOR-PMRAARRBSA-N HMDB41838 35072 InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14-/m0/s1 C14751 cpd10449 MNXM41606 Zeranol Zeranol C18H26O5 322 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1CCCCCc2cc(O)cc(c2C(=O)O[C@H](CCC1)C)O DWTTZBARDOXEAM-GXTWGEPZSA-N HMDB32702 35064 InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1 C14752 cpd10450 MNXM44185 Taleranol Taleranol C18H26O5 322 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CCCCCc2cc(O)cc(c2C(=O)O[C@H](CCC1)C)O DWTTZBARDOXEAM-JSGCOSHPSA-N 35071 InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14-/m0/s1 C14753 cpd10451 MNXM89331 Zearalanone Zearalanone C18H24O5 320 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H]1CCCC(=O)CCCCCc2c(C(=O)O1)c(O)cc(c2)O APJDQUGPCJRQRJ-LBPRGKRZSA-N 35051 InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,20-21H,2-9H2,1H3/t12-/m0/s1 C14754 cpd10452 MNXM34940 2-Chloro-4-biphenylol 2-Chloro-4-biphenylol C12H9ClO 204 ModelSEED 0 1 0 null 0 18.36 1.74699 null null null Oc1ccc(c(c1)Cl)c1ccccc1 MXORDJXBRHNWBE-UHFFFAOYSA-N 34268 InChI=1S/C12H9ClO/c13-12-8-10(14)6-7-11(12)9-4-2-1-3-5-9/h1-8,14H C14755 cpd10453 MNXM34284 2,2',3,6,6'-Pentachloro-4-biphenylol 2,2',3,6,6'-Pentachloro-4-biphenylol C12H5Cl5O 340 ModelSEED 0 1 0 null 0 -1.16 3.34475 null null null Clc1cc([O-])c(c(c1c1c(Cl)cccc1Cl)Cl)Cl WSDQWYJHILVUQZ-UHFFFAOYSA-M InChI=1S/C12H5Cl5O/c13-5-2-1-3-6(14)9(5)10-7(15)4-8(18)11(16)12(10)17/h1-4,18H/p-1 C14756 cpd10454 MNXM62579 Moxestrol Moxestrol C21H26O3 326 ModelSEED 0 1 0 null 0 55.9 6.80231 null null null CO[C@H]1C[C@@]2(C)[C@H]([C@H]3[C@H]1c1ccc(cc1CC3)O)CC[C@@]2(O)C#C MTMZZIPTQITGCY-OLGWUGKESA-N 34857 InChI=1S/C21H26O3/c1-4-21(23)10-9-17-16-7-5-13-11-14(22)6-8-15(13)19(16)18(24-3)12-20(17,21)2/h1,6,8,11,16-19,22-23H,5,7,9-10,12H2,2-3H3/t16-,17-,18-,19+,20-,21-/m0/s1 C14757 cpd10455 MNXM57056 ICI 164384 ICI 164384 C34H55NO3 525 ModelSEED 0 1 0 null 0 -26.42 4.58627 null null null CCCCN(C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@@H]2[C@@H]1[C@@H]1CC[C@@H]([C@]1(CC2)C)O)C BVVFOLSZMQVDKV-KXQIQQEYSA-N 40710 InChI=1S/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h16-17,24-25,29-31,33,36-37H,4-15,18-23H2,1-3H3/t25-,29-,30+,31+,33-,34+/m1/s1 C14758 cpd10456 MNXM37072 4,4'-Oxydianiline 4,4'-Oxydianiline C12H12N2O 200 ModelSEED 0 1 0 null 0 48.12 1.86084 null null null Nc1ccc(cc1)Oc1ccc(cc1)N HLBLWEWZXPIGSM-UHFFFAOYSA-N 34384 InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 C14759 cpd10457 MNXM41708 Amaranth Amaranth C20H11N2O10S3 535 ModelSEED -3 1 0 null 0 -289.655 8.00899 null null null Oc1c(/N=N/c2ccc(c3c2cccc3)S(=O)(=O)[O-])c2ccc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-].[Na].[Na].[Na] WLDHEUZGFKACJH-ZRUFZDNISA-K HMDB32885 34533 InChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3/b22-21+;;; C14760 cpd10458 MNXM725777 trans,trans-1,4-Diphenyl-1,3-butadiene trans,trans-1,4-Diphenyl-1,3-butadiene C16H14 206 ModelSEED 0 1 0 null 0 103.62 2.38193 null null null C(=C\c1ccccc1)/C=C/c1ccccc1 JFLKFZNIIQFQBS-FNCQTZNRSA-N 35100;51583 InChI=1S/C16H14/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-14H/b13-7+,14-8+ C14761 cpd10459 MNXM163119 13(S)-HODE 13(S)-HODE C18H31O3 295 ModelSEED -1 1 0 null 0 -58.97 1.45219 null null null CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)[O-])O HNICUWMFWZBIFP-BSZOFBHHSA-M HMDB04667;HMDB06939;HMDB61708 133819;34154;72639;90850 InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/p-1/b9-7-,15-12+ C14762 13Shocdcy1829Z11Ea cpd10460 MNXM725795 (E)-4-Stilbenol (E)-4-Stilbenol C14H12O 196 ModelSEED 0 1 0 null 0 39.68 1.86209 null null null Oc1ccc(cc1)/C=C/c1ccccc1 QVLMUEOXQBUPAH-VOTSOKGWSA-N 35101;36664 InChI=1S/C14H12O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11,15H/b7-6+ C14763 cpd10461 MNXM35454 2-Thiophenesulfonamide 2-Thiophenesulfonamide C4H5NO2S2 163 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NS(=O)(=O)c1cccs1 KTFDYVNEGTXQCV-UHFFFAOYSA-N 79403 InChI=1S/C4H5NO2S2/c5-9(6,7)4-2-1-3-8-4/h1-3H,(H2,5,6,7) C14764 cpd10462 MNXM101404 13-KODE 13-KODE C18H29O3 293 ModelSEED -1 1 0 null 0 -52.5 1.46954 null null null CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)[O-] JHXAZBBVQSRKJR-BSZOFBHHSA-M HMDB04668 68947;34155;72815;68948;90781 InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/p-1/b9-7-,15-12+ C14765 13oocdcy1829Z11Ea cpd10463 MNXM489748 9-KODE 9-KODE C18H29O3 293 ModelSEED -1 1 0 null 0 -52.5 1.46954 null null null CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)[O-] LUZSWWYKKLTDHU-ZJHFMPGASA-M HMDB04669 133845;72842;72843 InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b8-6-,14-11+ C14766 cpd10464 MNXM39483 9(S)-HODE 9(S)-HODE C18H31O3 295 ModelSEED -1 1 0 null 0 -58.97 1.45219 null null null CCCCC/C=C\C=C\[C@H](CCCCCCCC(=O)[O-])O NPDSHTNEKLQQIJ-ZJHFMPGASA-M HMDB04670;HMDB10223;HMDB62652 133820;34496;68946;72651;77852 InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b8-6-,14-11+ C14767 CPD-13649;CPD-8204 cpd10465 MNXM6120 5,6-EET 5,6-EET C20H31O3 319 ModelSEED -1 1 0 null 0 -6.27 2.51738 null null null CCCCC/C=C\C/C=C\C/C=C\C[CH]1O[CH]1CCCC(=O)[O-] VBQNSZQZRAGRIX-QNEBEIHSSA-M HMDB02190 2142739 131992;34450;63973 InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12- C14768 C14768 cpd10466 MNXM6139 8,9-EET 8,9-EET C20H31O3 319 ModelSEED -1 1 0 null 0 -6.27 2.51738 null null null CCCCC/C=C\C/C=C\C[CH]1O[CH]1C/C=C\CCCC(=O)[O-] DBWQSCSXHFNTMO-TYAUOURKSA-M HMDB02232;HMDB04672 34490;63972;84025 InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/p-1/b7-6-,12-9-,13-10- C14769 C14769 cpd10467 MNXM6048 11,12-EET 11,12-EET C20H31O3 319 ModelSEED -1 1 0 null 0 -6.27 2.51738 null null null CCCCC/C=C\C[CH]1O[CH]1C/C=C\C/C=C\CCCC(=O)[O-] DXOYQVHGIODESM-KROJNAHFSA-M 34130;63967;76625 InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/p-1/b8-6-,12-9-,13-10- C14770 C14770 cpd10468 MNXM6053 14,15-EET 14,15-EET C20H31O3 319 ModelSEED -1 1 0 null 0 -6.27 2.51738 null null null CCCCC[CH]1O[CH]1C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] JBSCUHKPLGKXKH-ILYOTBPNSA-M HMDB04264;HMDB11138 34157;84024 InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,13-10- C14771 C14771 cpd10469 MNXM8159 5,6-DHET 5,6-DHET C20H33O4 337 ModelSEED -1 1 0 null 0 -66.59 1.74944 null null null CCCCC/C=C\C/C=C\C/C=C\C[CH]([CH](CCCC(=O)[O-])O)O GFNYAPAJUNPMGH-QNEBEIHSSA-M HMDB02343;HMDB04675 63974;34449 InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,13-12- C14772 cpd10470 MNXM8216 8,9-DHET 8,9-DHET C20H33O4 337 ModelSEED -1 1 0 null 0 -66.59 1.74944 null null null CCCCC/C=C\C/C=C\C[CH]([CH](C/C=C\CCCC(=O)[O-])O)O DCJBINATHQHPKO-TYAUOURKSA-M HMDB02311;HMDB02351;HMDB04676 63970;34489;84032 InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/p-1/b7-6-,12-9-,13-10- C14773 cpd10471 MNXM8007 11,12-DHET 11,12-DHET C20H33O4 337 ModelSEED -1 1 0 null 0 -66.59 1.74944 null null null CCCCC/C=C\C[CH]([CH](C/C=C\C/C=C\CCCC(=O)[O-])O)O LRPPQRCHCPFBPE-KROJNAHFSA-M HMDB02314;HMDB02330;HMDB11139 63969;34129;84031 InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/p-1/b8-6-,12-9-,13-10- C14774 cpd10472 MNXM8021 14,15-DHET 14,15-DHET C20H33O4 337 ModelSEED -1 1 0 null 0 -66.59 1.74944 null null null CCCCC[CH]([CH](C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])O)O SYAWGTIVOGUZMM-ILYOTBPNSA-M HMDB02265;HMDB02342 63966;84029 InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/p-1/b6-4-,9-7-,13-10- C14775 cpd10473 MNXM24861 8(S)-HETE 8(S)-HETE C20H31O3 319 ModelSEED -1 1 0 null 0 -11.01 2.14745 null null null CCCCC/C=C\C/C=C\C=C\[C@H](C/C=C\CCCC(=O)[O-])O NLUNAYAEIJYXRB-HEJOTXCHSA-M HMDB04679;HMDB05080;HMDB62433 34486;72643;77934;90716 InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,14-11-,16-13+ C14776 cpd10474 MNXM13980 12(S)-HETE 12(S)-HETE C20H31O3 319 ModelSEED -1 1 0 null 0 -11.01 2.14745 null null null CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)[O-])O ZNHVWPKMFKADKW-LQWMCKPYSA-M 2142678 34146;90680 InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 C14777 cpd10475 MNXM164062 16(R)-HETE 16(R)-HETE C20H31O3 319 ModelSEED -1 1 0 null 0 -6.19 2.10618 null null null CCCC[C@H](/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])O JEKNPVYFNMZRJG-STHMYGMFSA-M HMDB04680 34162 InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14-/t19-/m1/s1 C14778 cpd10476 MNXM39482 9(S)-HETE 9(S)-HETE C20H31O3 319 ModelSEED -1 1 0 null 0 -11.01 2.14745 null null null CCCCC/C=C\C/C=C\C[C@@H](/C=C/C=C\CCCC(=O)[O-])O KATOYYZUTNAWSA-VBLHFSPLSA-M 34495 InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/p-1/b7-6-,11-9-,13-10-,17-14+/t19-/m0/s1 C14779 cpd10477 MNXM33082 11(R)-HETE 11(R)-HETE C20H31O3 319 ModelSEED -1 1 0 null 0 -11.01 2.14745 null null null CCCCC/C=C\C=C\[C@@H](C/C=C\C/C=C\CCCC(=O)[O-])O GCZRCCHPLVMMJE-WXMXURGXSA-M HMDB04682 34126;78835;78836 InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b9-6-,10-7-,14-11-,16-13+/t19-/m0/s1 C14780 cpd10478 MNXM6646 15H-11,12-EETA 15H-11,12-EETA C20H31O4 335 ModelSEED -1 1 0 null 0 -44.31 2.496 null null null CCCCC[C@@H](/C=C/[CH]1O[CH]1C/C=C\C/C=C\CCCC(=O)[O-])O GELFSVXLSDZDHE-YZSNCDGGSA-M HMDB05050;HMDB04683 34160 InChI=1S/C20H32O4/c1-2-3-9-12-17(21)15-16-19-18(24-19)13-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/p-1/b6-4-,10-7-,16-15+/t17-,18?,19?/m0/s1 C14781 cpd10479 MNXM9659 11,12,15-THETA 11,12,15-THETA C20H33O5 353 ModelSEED -1 1 0 null 0 -104.63 1.76366 null null null CCCCC[C@@H](/C=C/[CH]([CH](C/C=C\C/C=C\CCCC(=O)[O-])O)O)O PRMWQIVYOYCJQC-YZSNCDGGSA-M HMDB04684 34128 InChI=1S/C20H34O5/c1-2-3-9-12-17(21)15-16-19(23)18(22)13-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25)/p-1/b6-4-,10-7-,16-15+/t17-,18?,19?/m0/s1 C14782 cpd10480 MNXM9534 1,2-Naphthoquinone 1,2-Naphthoquinone C10H6O2 158 ModelSEED 0 1 0 null 0 -15.48 1.70889 null null null O=C1C=Cc2c(C1=O)cccc2 KETQAJRQOHHATG-UHFFFAOYSA-N 6799725 34055 InChI=1S/C10H6O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H C14783 CPD-4895 cpd10481 MNXM9529 1,2-Dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene 1,2-Dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene C10H10O3 178 ModelSEED 0 1 0 null 0 -57.06 2.77869 null null null O[CH]1[CH]2O[CH]2c2c([CH]1O)cccc2 XDSJRQRRQDAPNL-UHFFFAOYSA-N HMDB62273 34048 InChI=1S/C10H10O3/c11-7-5-3-1-2-4-6(5)9-10(13-9)8(7)12/h1-4,7-12H C14784 cpd10482 MNXM6355 Naphthalene-1,4-diol Naphthalene-1,4-diol C10H8O2 160 ModelSEED 0 1 0 null 0 -39.569 2.14909 null null null Oc1ccc(c2c1cccc2)O PCILLCXFKWDRMK-UHFFFAOYSA-N 34063 InChI=1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H C14785 cpd10483 MNXM3390 (1R,2S)-Naphthalene epoxide (1R,2S)-Naphthalene epoxide C10H8O 144 ModelSEED 0 1 0 null 0 28.36 2.82665 null null null c1ccc2c(c1)[C@H]1O[C@H]1C=C2 XQIJIALOJPIKGX-VHSXEESVSA-N 33998 InChI=1S/C10H8O/c1-2-4-8-7(3-1)5-6-9-10(8)11-9/h1-6,9-10H/t9-,10+/m0/s1 C14786 cpd10484 MNXM2885 (1S,2R)-Naphthalene epoxide (1S,2R)-Naphthalene epoxide C10H8O 144 ModelSEED 0 1 0 null 0 28.36 2.82665 null null null c1ccc2c(c1)[C@@H]1O[C@@H]1C=C2 XQIJIALOJPIKGX-ZJUUUORDSA-N HMDB60301 34001 InChI=1S/C10H8O/c1-2-4-8-7(3-1)5-6-9-10(8)11-9/h1-6,9-10H/t9-,10+/m1/s1 C14787 cpd10485 MNXM6618 1-Nitrosonaphthalene 1-Nitrosonaphthalene C10H7NO 157 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=Nc1cccc2c1cccc2 HXOPMUIUKYURIC-UHFFFAOYSA-N HMDB62189 34108 InChI=1S/C10H7NO/c12-11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H C14788 cpd10486 MNXM7572 1-Naphthylhydroxylamine 1-Naphthylhydroxylamine C10H9NO 159 ModelSEED 0 1 0 null 0 10.411 2.1919 null null null ONc1cccc2c1cccc2 CWFINLADSFPMHF-UHFFFAOYSA-N HMDB62503 34871 InChI=1S/C10H9NO/c12-11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12H C14789 cpd10487 MNXM9632 1-Naphthylamine 1-Naphthylamine C10H9N 143 ModelSEED 0 1 0 null 0 43.451 2.15241 null null null Nc1cccc2c1cccc2 RUFPHBVGCFYCNW-UHFFFAOYSA-N 50450;34098;50449 InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 C14790 cpd10488 MNXM6499 (1R)-Hydroxy-(2R)-glutathionyl-1,2-dihydronaphthalene (1R)-Hydroxy-(2R)-glutathionyl-1,2-dihydronaphthalene C20H24N3O7S 450 ModelSEED -1 1 0 null 0 -197.9 2.24612 null null null O=C(N[C@H](C(=O)NCC(=O)[O-])CS[C@@H]1C=Cc2c([C@H]1O)cccc2)CC[C@@H](C(=O)[O-])[NH3+] HBBDHJOSZGOTBV-OIPACUDHSA-M HMDB60300 33995 InChI=1S/C20H25N3O7S/c21-13(20(29)30)6-8-16(24)23-14(19(28)22-9-17(25)26)10-31-15-7-5-11-3-1-2-4-12(11)18(15)27/h1-5,7,13-15,18,27H,6,8-10,21H2,(H,22,28)(H,23,24)(H,25,26)(H,29,30)/p-1/t13-,14-,15+,18+/m0/s1 C14791 cpd10489 MNXM6503 (1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene (1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene C20H24N3O7S 450 ModelSEED -1 1 0 null 0 -197.9 2.24612 null null null O=C(N[C@H](C(=O)NCC(=O)[O-])CS[C@H]1C=Cc2c([C@@H]1O)cccc2)CC[C@@H](C(=O)[O-])[NH3+] HBBDHJOSZGOTBV-XSWJXKHESA-M HMDB60302 34000 InChI=1S/C20H25N3O7S/c21-13(20(29)30)6-8-16(24)23-14(19(28)22-9-17(25)26)10-31-15-7-5-11-3-1-2-4-12(11)18(15)27/h1-5,7,13-15,18,27H,6,8-10,21H2,(H,22,28)(H,23,24)(H,25,26)(H,29,30)/p-1/t13-,14-,15-,18-/m0/s1 C14792 cpd10490 MNXM5356 (1R)-Glutathionyl-(2R)-hydroxy-1,2-dihydronaphthalene (1R)-Glutathionyl-(2R)-hydroxy-1,2-dihydronaphthalene C20H24N3O7S 450 ModelSEED -1 1 0 null 0 -197.9 2.24612 null null null O=C(N[C@H](C(=O)NCC(=O)[O-])CS[C@H]1[C@H](O)C=Cc2c1cccc2)CC[C@@H](C(=O)[O-])[NH3+] UWBZAZWPTVBBEL-OIPACUDHSA-M HMDB60299 33993 InChI=1S/C20H25N3O7S/c21-13(20(29)30)6-8-16(25)23-14(19(28)22-9-17(26)27)10-31-18-12-4-2-1-3-11(12)5-7-15(18)24/h1-5,7,13-15,18,24H,6,8-10,21H2,(H,22,28)(H,23,25)(H,26,27)(H,29,30)/p-1/t13-,14-,15+,18+/m0/s1 C14793 cpd10491 MNXM34459 2,3-Dinor-8-iso PGF2alpha 2,3-Dinor-8-iso PGF2alpha C18H29O5 325 ModelSEED -1 1 0 null 0 -122.71 1.48746 null null null CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@@H]([C@H]1C/C=C\CC(=O)[O-])O)O IDKLJIUIJUVJNR-JSEKUSAISA-M 34230 InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/p-1/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1 C14794 cpd10492 MNXM34458 2,3-Dinor-8-iso PGF1alpha 2,3-Dinor-8-iso PGF1alpha C18H31O5 327 ModelSEED -1 1 0 null 0 -145.07 1.31363 null null null CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@@H]([C@H]1CCCCC(=O)[O-])O)O XHHYJZGDOMKLEE-RLDLTEIJSA-M 34229 InChI=1S/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/p-1/b11-10+/t13-,14-,15+,16-,17+/m0/s1 C14795 cpd10493 MNXM9386 (1R)-Hydroxy-(2R)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene (1R)-Hydroxy-(2R)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene C15H16NO4S 306 ModelSEED -1 1 0 null 0 -89.94 1.88136 null null null CC(=O)N[C@H](C(=O)[O-])CS[C@@H]1C=Cc2c([C@H]1O)cccc2 UPBOCTGEVBXZNT-BFHYXJOUSA-M 33994 InChI=1S/C15H17NO4S/c1-9(17)16-12(15(19)20)8-21-13-7-6-10-4-2-3-5-11(10)14(13)18/h2-7,12-14,18H,8H2,1H3,(H,16,17)(H,19,20)/p-1/t12-,13+,14+/m0/s1 C14796 cpd10494 MNXM9387 (1R)-N-Acetyl-L-cysteinyl-(2R)-hydroxy-1,2-dihydronaphthalene (1R)-N-Acetyl-L-cysteinyl-(2R)-hydroxy-1,2-dihydronaphthalene C15H16NO4S 306 ModelSEED -1 1 0 null 0 -89.94 1.88136 null null null CC(=O)N[C@H](C(=O)[O-])CS[C@H]1[C@H](O)C=Cc2c1cccc2 ZTYURBPPZDJPKW-BFHYXJOUSA-M 33996 InChI=1S/C15H17NO4S/c1-9(17)16-12(15(19)20)8-21-14-11-5-3-2-4-10(11)6-7-13(14)18/h2-7,12-14,18H,8H2,1H3,(H,16,17)(H,19,20)/p-1/t12-,13+,14+/m0/s1 C14797 cpd10495 MNXM9390 (1S)-Hydroxy-(2S)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene (1S)-Hydroxy-(2S)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene C15H16NO4S 306 ModelSEED -1 1 0 null 0 -89.94 1.88136 null null null CC(=O)N[C@H](C(=O)[O-])CS[C@H]1C=Cc2c([C@@H]1O)cccc2 UPBOCTGEVBXZNT-IHRRRGAJSA-M 33999 InChI=1S/C15H17NO4S/c1-9(17)16-12(15(19)20)8-21-13-7-6-10-4-2-3-5-11(10)14(13)18/h2-7,12-14,18H,8H2,1H3,(H,16,17)(H,19,20)/p-1/t12-,13-,14-/m0/s1 C14798 cpd10496 MNXM9388 (1R,2R)-3-[(1,2-Dihydro-2-hydroxy-1-naphthalenyl)thio]-2- oxopropanoic acid (1R,2R)-3-[(1,2-Dihydro-2-hydroxy-1-naphthalenyl)thio]-2- oxopropanoic acid C13H11O4S 263 ModelSEED -1 1 0 null 0 -85.11 1.77522 null null null O[C@@H]1C=Cc2c([C@H]1SCC(=O)C(=O)[O-])cccc2 QXVZFNDFYUXZBW-ZYHUDNBSSA-M 33997 InChI=1S/C13H12O4S/c14-10-6-5-8-3-1-2-4-9(8)12(10)18-7-11(15)13(16)17/h1-6,10,12,14H,7H2,(H,16,17)/p-1/t10-,12-/m1/s1 C14799 cpd10497 MNXM4239 1-Nitronaphthalene-5,6-oxide 1-Nitronaphthalene-5,6-oxide C10H7NO3 189 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1cccc2c1C=C[CH]1[CH]2O1 GSAMVXYBVGOJMK-UHFFFAOYSA-N HMDB60331 34105 InChI=1S/C10H7NO3/c12-11(13)8-3-1-2-7-6(8)4-5-9-10(7)14-9/h1-5,9-10H C14800 cpd10498 MNXM9633 1,2-Dihydro-5-nitro-1,2-naphthalenediol 1,2-Dihydro-5-nitro-1,2-naphthalenediol C10H9NO4 207 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1C=Cc2c([CH]1O)cccc2N(=O)=O VNMNNCGXMBPWIX-UHFFFAOYSA-N HMDB60328 34099 InChI=1S/C10H9NO4/c12-9-5-4-6-7(10(9)13)2-1-3-8(6)11(14)15/h1-5,9-10,12-13H C14801 cpd10499 MNXM5418 1-Nitronaphthalene-7,8-oxide 1-Nitronaphthalene-7,8-oxide C10H7NO3 189 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1cccc2c1[CH]1O[CH]1C=C2 JBECFHRNFSQXPM-UHFFFAOYSA-N HMDB60332 34106 InChI=1S/C10H7NO3/c12-11(13)7-3-1-2-6-4-5-8-10(14-8)9(6)7/h1-5,8,10H C14802 cpd10500 MNXM9637 1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene 1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene C20H23N4O9S 495 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(N[C@H](C(=O)NCC(=O)[O-])CS[CH]1[CH](O)C=Cc2c1c(ccc2)N(=O)=O)CC[C@@H](C(=O)[O-])[NH3+] RQCSOWVLCHNLLC-WXFCVCCESA-M HMDB60330 34103 InChI=1S/C20H24N4O9S/c21-11(20(30)31)5-7-15(26)23-12(19(29)22-8-16(27)28)9-34-18-14(25)6-4-10-2-1-3-13(17(10)18)24(32)33/h1-4,6,11-12,14,18,25H,5,7-9,21H2,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/p-1/t11-,12-,14?,18?/m0/s1 C14803 cpd10501 MNXM9636 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene C20H23N4O9S 495 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(N[C@H](C(=O)NCC(=O)[O-])CS[CH]1C=Cc2c([CH]1O)c(ccc2)N(=O)=O)CC[C@@H](C(=O)[O-])[NH3+] FCTXJUPCCZHZHU-WXFCVCCESA-M HMDB60329 34102 InChI=1S/C20H24N4O9S/c21-11(20(30)31)5-7-15(25)23-12(19(29)22-8-16(26)27)9-34-14-6-4-10-2-1-3-13(24(32)33)17(10)18(14)28/h1-4,6,11-12,14,18,28H,5,7-9,21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/p-1/t11-,12-,14?,18?/m0/s1 C14804 cpd10502 MNXM9635 1-Nitro-5-hydroxy-6-glutathionyl-5,6-dihydronaphthalene 1-Nitro-5-hydroxy-6-glutathionyl-5,6-dihydronaphthalene C20H23N4O9S 495 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(N[C@H](C(=O)NCC(=O)[O-])CS[CH]1C=Cc2c([CH]1O)cccc2N(=O)=O)CC[C@@H](C(=O)[O-])[NH3+] SFJZEQDXMXSLGC-RJXQQRCHSA-M HMDB60327 34101 InChI=1S/C20H24N4O9S/c21-12(20(30)31)5-7-16(25)23-13(19(29)22-8-17(26)27)9-34-15-6-4-10-11(18(15)28)2-1-3-14(10)24(32)33/h1-4,6,12-13,15,18,28H,5,7-9,21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/p-1/t12-,13-,15?,18?/m0/s1 C14805 cpd10503 MNXM9634 1-Nitro-5-glutathionyl-6-hydroxy-5,6-dihydronaphthalene 1-Nitro-5-glutathionyl-6-hydroxy-5,6-dihydronaphthalene C20H23N4O9S 495 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(N[C@H](C(=O)NCC(=O)[O-])CS[CH]1[CH](O)C=Cc2c1cccc2N(=O)=O)CC[C@@H](C(=O)[O-])[NH3+] ASZHPHJDCUIIBF-RJXQQRCHSA-M HMDB60326 34100 InChI=1S/C20H24N4O9S/c21-12(20(30)31)5-7-16(26)23-13(19(29)22-8-17(27)28)9-34-18-11-2-1-3-14(24(32)33)10(11)4-6-15(18)25/h1-4,6,12-13,15,18,25H,5,7-9,21H2,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/p-1/t12-,13-,15?,18?/m0/s1 C14806 cpd10504 MNXM33281 12-KETE 12-KETE C20H29O3 317 ModelSEED -1 1 0 null 0 -4.54 2.15923 null null null CCCCCC/C=C/C(=O)/C=C/C=C\C/C=C\CCCC(=O)[O-] GURBRQGDZZKITB-VXBMJZGYSA-M HMDB13633 2142745 34151;75231 InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/p-1/b9-7-,11-8-,13-10-,17-14+ C14807 CPD-15851 cpd10507 MNXM7413 Hepoxilin B3 Hepoxilin B3 C20H31O4 335 ModelSEED -1 1 0 null 0 -44.31 2.496 null null null CCCCC/C=C\C[C@@H]1O[C@@H]1[CH](/C=C\C/C=C\CCCC(=O)[O-])O DWNBPRRXEVJMPO-RNGYDEEPSA-M HMDB04690;HMDB62479 34784;78084;132132 InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/p-1/b7-6-,12-9-,14-11-/t17?,18-,20-/m0/s1 C14810 cpd10508 MNXM13164 Trioxilin B3 Trioxilin B3 C20H33O5 353 ModelSEED -1 1 0 null 0 -104.63 1.76366 null null null CCCCC/C=C\C[C@H]([C@@H]([CH](/C=C\C/C=C\CCCC(=O)[O-])O)O)O GOHNIXDAQODZKP-OZPSOFALSA-M HMDB01965 35032;78099 InChI=1S/C20H34O5/c1-2-3-4-5-8-11-14-17(21)20(25)18(22)15-12-9-6-7-10-13-16-19(23)24/h6-8,11-12,15,17-18,20-22,25H,2-5,9-10,13-14,16H2,1H3,(H,23,24)/p-1/b7-6-,11-8-,15-12-/t17-,18?,20+/m1/s1 C14811 cpd10509 MNXM9678 12(R)-HPETE 12(R)-HPETE C20H31O4 335 ModelSEED -1 1 0 null 0 -34.21 2.18587 null null null CCCCC/C=C\C[C@H](/C=C/C=C\C/C=C\CCCC(=O)[O-])OO ZIOZYRSDNLNNNJ-ZYBDYUKJSA-M HMDB04692 2142790 34145;75230 InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1 C14812 CPD-15852 cpd10510 MNXM6632 11H-14,15-EETA 11H-14,15-EETA C20H31O4 335 ModelSEED -1 1 0 null 0 -44.31 2.496 null null null CCCCC[CH]1O[CH]1/C=C/[CH](C/C=C\C/C=C\CCCC(=O)[O-])O WLMZMBKVRPUYIG-LTCHCNGXSA-M HMDB04693 34137 InChI=1S/C20H32O4/c1-2-3-9-13-18-19(24-18)16-15-17(21)12-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/p-1/b6-4-,10-7-,16-15+ C14813 cpd10511 MNXM9661 11,14,15-THETA 11,14,15-THETA C20H33O5 353 ModelSEED -1 1 0 null 0 -104.63 1.76366 null null null CCCCC[CH]([CH](/C=C/[CH](C/C=C\C/C=C\CCCC(=O)[O-])O)O)O YCFPVUKKIWMCJK-LTCHCNGXSA-M HMDB04694 34131 InChI=1S/C20H34O5/c1-2-3-9-13-18(22)19(23)16-15-17(21)12-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25)/p-1/b6-4-,10-7-,16-15+ C14814 cpd10512 MNXM6912 5,6-Epoxytetraene 5,6-Epoxytetraene C20H29O4 333 ModelSEED -1 1 0 null 0 -36.41 3.03368 null null null CCCCC[C@@H](/C=C/C=C\C=C\C=C\[C@@H]1O[C@H]1CCCC(=O)[O-])O YNHSGCYEQVDEOY-UZDWIPAXSA-M 64095 InChI=1S/C20H30O4/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18-19(24-18)15-11-16-20(22)23/h4-7,9-10,13-14,17-19,21H,2-3,8,11-12,15-16H2,1H3,(H,22,23)/p-1/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1 C14815 cpd10513 MNXM81603 Sch 59884 Sch 59884 C41H48F2N8O9P 865 ModelSEED -1 1 0 null 0 -240.81 5.61528 null null null CC[C@H](n1ncn(c1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)OC[C@@H]1CO[C@@](C1)(Cn1cncn1)c1ccc(cc1F)F)[C@@H](OC(=O)CCCOP(=O)([O-])[O-])C NLHJBJQMMYCBTA-IGIZVOCXSA-L 34971 InChI=1S/C41H49F2N8O9P/c1-3-38(29(2)60-39(52)5-4-20-59-61(54,55)56)51-40(53)50(28-46-51)34-9-7-32(8-10-34)47-16-18-48(19-17-47)33-11-13-35(14-12-33)57-23-30-22-41(58-24-30,25-49-27-44-26-45-49)36-15-6-31(42)21-37(36)43/h6-15,21,26-30,38H,3-5,16-20,22-25H2,1-2H3,(H2,54,55,56)/p-2/t29-,30+,38-,41-/m0/s1 C14816 cpd10514 MNXM44514 BMS 379224 BMS 379224 C23H19F2N5O5PS 546 ModelSEED -1 1 0 null 0 -192.44 6.31923 null null null N#Cc1ccc(cc1)c1csc(n1)[C@@H]([C@@](c1ccc(cc1F)F)(Cn1cncn1)OCOP(=O)([O-])[O-])C SYTNEMZCCLUTNX-NPMXOYFQSA-L 34549 InChI=1S/C23H20F2N5O5PS/c1-15(22-29-21(10-37-22)17-4-2-16(9-26)3-5-17)23(11-30-13-27-12-28-30,34-14-35-36(31,32)33)19-7-6-18(24)8-20(19)25/h2-8,10,12-13,15H,11,14H2,1H3,(H2,31,32,33)/p-2/t15-,23+/m0/s1 C14817 cpd10515 MNXM111 fe2 Fe2+ Fe 56 ModelSEED 2 1 1 cpd00021 0 -18.85 0.5 null null null [Fe+2] CWYNVVGOOAEACU-UHFFFAOYSA-N HMDB00692 29033;13319;13321;21129;24876;34754;49599 InChI=1S/Fe/q+2 C14818 fe2 FE+2 cpd10516 MNXM196 fe3 Fe3+ Fe 56 ModelSEED 3 1 0 null 0 -1.1 0.5 null null null [Fe+3] VTLYFUHAOXGGBS-UHFFFAOYSA-N HMDB12943 111736;912516;912519;917943;917966 29034;13320;21130;24877;34755;49595 InChI=1S/Fe/q+3 C14819 fe3 FE+3 cpd10517 MNXM9658 11(R)-HPETE 11(R)-HPETE C20H31O4 335 ModelSEED -1 1 0 null 0 -34.21 2.18587 null null null CCCCC/C=C\C=C\[C@@H](C/C=C\C/C=C\CCCC(=O)[O-])OO PCGWZQXAGFGRTQ-YZGNWCGPSA-M HMDB04696 34127;82628 InChI=1S/C20H32O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b9-6-,10-7-,14-11-,16-13+/t19-/m1/s1 C14820 cpd10518 MNXM164400 9(S)-HPETE 9(S)-HPETE C20H31O4 335 ModelSEED -1 1 0 null 0 -34.21 2.18587 null null null CCCCC/C=C\C/C=C\C[C@@H](/C=C/C=C\CCCC(=O)[O-])OO LIYCOTUUWOESJK-VBLHFSPLSA-M 34497 InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-10-13-16-19(24-23)17-14-11-9-12-15-18-20(21)22/h6-7,9-11,13-14,17,19,23H,2-5,8,12,15-16,18H2,1H3,(H,21,22)/p-1/b7-6-,11-9-,13-10-,17-14+/t19-/m0/s1 C14821 cpd10519 MNXM13979 12(R)-HETE 12(R)-HETE C20H31O3 319 ModelSEED -1 1 0 null 0 -11.01 2.14745 null null null CCCCC/C=C\C[C@H](/C=C/C=C\C/C=C\CCCC(=O)[O-])O ZNHVWPKMFKADKW-ZYBDYUKJSA-M 2142716 34144;83343 InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1 C14822 cpd10520 MNXM91461 8(S)-HPETE 8(S)-HPETE C20H31O4 335 ModelSEED -1 1 0 null 0 -34.21 2.18587 null null null CCCCC/C=C\C/C=C\C=C\[C@H](C/C=C\CCCC(=O)[O-])OO QQUFCXFFOZDXLA-VYOQERLCSA-M HMDB04699 34487;75322 InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1 C14823 5Z9E11Z14Z-8S-8-HYDROPEROXYICOSA-TETRAEN cpd10521 MNXM39229 8(R)-HETE 8(R)-HETE C20H31O3 319 ModelSEED -1 1 0 null 0 -11.01 2.14745 null null null CCCCC/C=C\C/C=C\C=C\[C@@H](C/C=C\CCCC(=O)[O-])O NLUNAYAEIJYXRB-GTYUHVKWSA-M 34484 InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,14-11-,16-13+/t19-/m0/s1 C14824 cpd10522 MNXM6142 9(10)-EpOME 9(10)-EpOME C18H31O3 295 ModelSEED -1 1 0 null 0 -54.23 2.19143 null null null CCCCC/C=C\C[C@@H]1O[C@@H]1CCCCCCCC(=O)[O-] FBUKMFOXMZRGRB-YFHOEESVSA-M HMDB04701 34494;84023;86022 InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/p-1/b10-7- C14825 C14825 CPD-13636 cpd10523 MNXM91839 12(13)-EpOME 12(13)-EpOME C18H31O3 295 ModelSEED -1 1 0 null 0 -54.23 2.19143 null null null null CCPPLLJZDQAOHD-FLIBITNWSA-M HMDB04702 38299;38300;84026 InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/p-1/b11-8- C08368;C14826 C14826 CPD-14397;Vernolates cpd10524 MNXM1867 9(S)-HPOD 9(S)-HPOD C18H31O4 311 ModelSEED -1 1 0 null 0 -82.17 1.50841 null null null CCCCC/C=C\C=C\[C@H](CCCCCCCC(=O)[O-])OO JGUNZIWGNMQSBM-UINYOVNOSA-M HMDB06940;HMDB62434 34498;60955 InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b8-6-,14-11+/t17-/m1/s1 C14827 CPD-8677 cpd10525 MNXM93048 9,10-DHOA 9,10-DHOA C18H33O4 313 ModelSEED -1 1 0 null 0 -114.55 1.23518 null null null CCCCC/C=C\C[CH]([CH](CCCCCCCC(=O)[O-])O)O XEBKSQSGNGRGDW-YFHOEESVSA-M HMDB04704 72663;84027 InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/p-1/b10-7- C14828 CE2047 cpd10526 MNXM6634 12,13-DHOA 12,13-DHOA C18H33O4 313 ModelSEED -1 1 0 null 0 -114.55 1.23518 null null null CCCCC[CH]([CH](C/C=C\CCCCCCCC(=O)[O-])O)O CQSLTKIXAJTQGA-FLIBITNWSA-M HMDB04705 72665;84028 InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/p-1/b11-8- C14829 CPD-13086 cpd10527 MNXM5765 GDP-4-keto-6-L-deoxygalactose GDP-4-keto-6-L-deoxygalactose C16H21N5O15P2 585 ModelSEED -2 1 0 null 0 -630.29 3.58188 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2O[C@@H](C)C(=O)[C@H]([C@@H]2O)O)[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O PNHLMHWWFOPQLK-ZQXLIXSRSA-L 6787646 86476;34770 InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5+,8+,9+,10+,11-,14+,15+/m0/s1 C14830 cpd10528 MNXM1511 8(R)-HPODE 8(R)-HPODE C18H31O4 311 ModelSEED -1 1 0 null 0 -77.35 1.44905 null null null CCCCC/C=C\C/C=C\[C@@H](CCCCCCC(=O)[O-])OO RGJSGXNKRWWCOQ-QMEIEYGNSA-M HMDB04706 34485;58659 InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b7-6-,14-11-/t17-/m0/s1 C14831 CPD-13762 cpd10529 MNXM33229 12,13-Epoxy-9-hydroxy-10-octadecenoate 12,13-Epoxy-9-hydroxy-10-octadecenoate C18H31O4 311 ModelSEED -1 1 0 null 0 -92.27 2.15971 null null null CCCCC[C@@H]1O[C@@H]1/C=C/[C@H](CCCCCCCC(=O)[O-])O WCCLYKMJXGYGEN-SYMVGPSASA-M 34148 InChI=1S/C18H32O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/p-1/b14-13+/t15-,16-,17+/m0/s1 C14832 cpd10530 MNXM39503 9,12,13-TriHOME 9,12,13-TriHOME C18H33O5 329 ModelSEED -1 1 0 null 0 -152.59 1.2429 null null null CCCCC[C@@H]([C@H](/C=C/[C@H](CCCCCCCC(=O)[O-])O)O)O MDIUMSLCYIJBQC-MVFSOIOZSA-M HMDB04708 34506 InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/p-1/b14-13+/t15-,16-,17-/m0/s1 C14833 cpd10531 MNXM39495 (11E)-9,10-Epoxyoctadecenoic acid (11E)-9,10-Epoxyoctadecenoic acid C18H31O4 311 ModelSEED -1 1 0 null 0 -92.27 2.15971 null null null CCCCC[CH](/C=C/[CH]1O[CH]1CCCCCCCC(=O)[O-])O BWLQUNFALXKBSJ-BUHFOSPRSA-M 34504 InChI=1S/C18H32O4/c1-2-3-7-10-15(19)13-14-17-16(22-17)11-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/p-1/b14-13+ C14834 cpd10532 MNXM39486 9,10,13-TriHOME 9,10,13-TriHOME C18H33O5 329 ModelSEED -1 1 0 null 0 -152.59 1.2429 null null null CCCCC[CH](/C=C/[CH]([CH](CCCCCCCC(=O)[O-])O)O)O NTVFQBIHLSPEGQ-BUHFOSPRSA-M HMDB04710 34499 InChI=1S/C18H34O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/p-1/b14-13+ C14835 cpd10533 MNXM15096 9,10-12,13-Diepoxyoctadecanoate 9,10-12,13-Diepoxyoctadecanoate C18H31O4 311 ModelSEED -1 1 0 null 0 -92.35 3.85611 null null null CCCCC[CH]1O[CH]1C[CH]1O[CH]1CCCCCCCC(=O)[O-] LAIUZQCFIABNDP-UHFFFAOYSA-M HMDB62435 34500 InChI=1S/C18H32O4/c1-2-3-7-10-14-16(21-14)13-17-15(22-17)11-8-5-4-6-9-12-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)/p-1 C14836 CPD-13088 cpd10534 MNXM39491 9,10-Dihydroxy-12,13-epoxyoctadecanoate 9,10-Dihydroxy-12,13-epoxyoctadecanoate C18H33O5 329 ModelSEED -1 1 0 null 0 -152.67 2.17376 null null null CCCCC[CH]1O[CH]1C[CH]([CH](CCCCCCCC(=O)[O-])O)O ZOMBDDWLMOSVKT-UHFFFAOYSA-M 34503 InChI=1S/C18H34O5/c1-2-3-7-11-16-17(23-16)13-15(20)14(19)10-8-5-4-6-9-12-18(21)22/h14-17,19-20H,2-13H2,1H3,(H,21,22)/p-1 C14837 cpd10535 MNXM89240 Y 23684 Y 23684 C19H16ClN2O2S 371 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Clc1ccc(cc1)n1nc2c(cc1=O)CCS(=O)c1c2cccc1 WHMCSFWQVGJBGM-UHFFFAOYSA-N 79404 InChI=1S/C18H13ClN2O2S/c19-13-5-7-14(8-6-13)21-17(22)11-12-9-10-24(23)16-4-2-1-3-15(16)18(12)20-21/h1-8,11H,9-10H2 C14838 cpd10536 MNXM4494 Bromobenzene-3,4-oxide Bromobenzene-3,4-oxide C6H5BrO 173 ModelSEED 0 1 0 null 0 10000000 10000000 null null null BrC1=C[CH]2[CH](C=C1)O2 FVTNDWDQRAAPCD-UHFFFAOYSA-N HMDB60448 34589 InChI=1S/C6H5BrO/c7-4-1-2-5-6(3-4)8-5/h1-3,5-6H C14839 cpd10537 MNXM4493 Bromobenzene-2,3-oxide Bromobenzene-2,3-oxide C6H5BrO 173 ModelSEED 0 1 0 null 0 10000000 10000000 null null null BrC1=CC=C[CH]2[CH]1O2 RLBVUCNBWFGERE-UHFFFAOYSA-N HMDB60446 34587 InChI=1S/C6H5BrO/c7-4-2-1-3-5-6(4)8-5/h1-3,5-6H C14840 cpd10538 MNXM9796 2-Bromophenol 2-Bromophenol C6H5BrO 173 ModelSEED 0 1 0 null 0 -5.38 1.52249 null null null Oc1ccccc1Br VADKRMSMGWJZCF-UHFFFAOYSA-N HMDB32059 34264;47078 InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H C14841 cpd10539 MNXM10834 Bromobenzene-2,3-dihydrodiol Bromobenzene-2,3-dihydrodiol C6H7BrO2 191 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1[CH](O)C=CC=C1Br KLPGXZKAVBGFGF-UHFFFAOYSA-N HMDB60445 34586 InChI=1S/C6H7BrO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H C14842 cpd10540 MNXM5540 4-Bromocatechol 4-Bromocatechol C6H5BrO2 189 ModelSEED 0 1 0 null 0 -44.86 1.64751 null null null Brc1ccc(c(c1)O)O AQVKHRQMAUJBBP-UHFFFAOYSA-N HMDB62396 34388 InChI=1S/C6H5BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H C14843 cpd10541 MNXM7136 Bromobenzene-3,4-dihydrodiol Bromobenzene-3,4-dihydrodiol C6H7BrO2 191 ModelSEED 0 1 0 null 0 10000000 10000000 null null null BrC1=C[CH]([CH](C=C1)O)O MWJZOLXUCNEWFL-UHFFFAOYSA-N HMDB60447 34588 InChI=1S/C6H7BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3,5-6,8-9H C14844 cpd10542 MNXM6870 4-Bromophenol-2,3-epoxide 4-Bromophenol-2,3-epoxide C6H4BrO2 188 ModelSEED -1 1 0 null 0 10000000 10000000 null null null BrC1=CCC(=O)[CH]2[CH]1O2 NIXDKVLCYSTGRG-UHFFFAOYSA-M HMDB62398 34390 InChI=1S/C6H5BrO2/c7-3-1-2-4(8)6-5(3)9-6/h1-2,5-6,8H/p-1 C14845 cpd10543 MNXM10173 4-Bromo-1,2-benzoquinone 4-Bromo-1,2-benzoquinone C6H3BrO2 187 ModelSEED 0 1 0 null 0 10000000 10000000 null null null BrC1=CC(=O)C(=O)C=C1 LTHKZYVCVXHKLZ-UHFFFAOYSA-N HMDB62395 34387 InChI=1S/C6H3BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3H C14846 cpd10544 MNXM9951 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene C16H21BrN3O7S 479 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(N[C@H](C(=O)NCC(=O)[O-])CS[CH]1C=CC(=C[CH]1O)Br)CC[C@@H](C(=O)[O-])[NH3+] WIPMNDWTVDZAHE-JYBOHDQNSA-M HMDB60381 34324 InChI=1S/C16H22BrN3O7S/c17-8-1-3-12(11(21)5-8)28-7-10(15(25)19-6-14(23)24)20-13(22)4-2-9(18)16(26)27/h1,3,5,9-12,21H,2,4,6-7,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/p-1/t9-,10-,11?,12?/m0/s1 C14847 cpd10545 MNXM9754 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene C16H21BrN3O7S 479 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(N[C@H](C(=O)NCC(=O)[O-])CS[CH]1[CH](O)C=CC=C1Br)CC[C@@H](C(=O)[O-])[NH3+] BYHFLDCNLZPMDY-PXAOEZFJSA-M HMDB60358 34228 InChI=1S/C16H22BrN3O7S/c17-8-2-1-3-11(21)14(8)28-7-10(15(25)19-6-13(23)24)20-12(22)5-4-9(18)16(26)27/h1-3,9-11,14,21H,4-7,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/p-1/t9-,10-,11?,14?/m0/s1 C14848 cpd10546 MNXM7106 Benzo[a]pyrene-9,10-oxide Benzo[a]pyrene-9,10-oxide C20H12O 268 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1cc2ccc3c4c2c(c1)ccc4cc1c3[CH]2O[CH]2C=C1 GOEJUYABKOTLJA-UHFFFAOYSA-N HMDB60090 34564 InChI=1S/C20H12O/c1-2-11-4-5-13-10-14-7-9-16-20(21-16)19(14)15-8-6-12(3-1)17(11)18(13)15/h1-10,16,20H C14849 C14849 cpd10547 MNXM7105 Benzo[a]pyrene-7,8-oxide Benzo[a]pyrene-7,8-oxide C20H12O 268 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1cc2ccc3c4c2c(c1)ccc4cc1c3C=C[CH]2[CH]1O2 OLLMQFHYRYHKTD-UHFFFAOYSA-N HMDB60439 34563 InChI=1S/C20H12O/c1-2-11-4-5-13-10-16-14(8-9-17-20(16)21-17)15-7-6-12(3-1)18(11)19(13)15/h1-10,17,20H C14850 cpd10548 MNXM7104 Benzo[a]pyrene-4,5-oxide Benzo[a]pyrene-4,5-oxide C20H12O 268 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)c1ccc3c4c1c(c2)[CH]1O[CH]1c4ccc3 XGZQLNASOQVQTD-UHFFFAOYSA-N HMDB60091 5694080 34560 InChI=1S/C20H12O/c1-2-6-13-12(4-1)10-16-18-14(13)9-8-11-5-3-7-15(17(11)18)19-20(16)21-19/h1-10,19-20H C14851 C14851 cpd10549 MNXM4477 Benzo[a]pyrene-7,8-diol Benzo[a]pyrene-7,8-diol C20H14O2 286 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1C=Cc2c([CH]1O)cc1c3c2ccc2c3c(cc1)ccc2 YDXRLMMGARHIIC-UHFFFAOYSA-N HMDB60438 34562 InChI=1S/C20H14O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10,17,20-22H C14852 cpd10550 MNXM10781 Benzo[a]pyrene-7,8-dihydrodiol-9,10-oxide Benzo[a]pyrene-7,8-dihydrodiol-9,10-oxide C20H14O3 302 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1[CH]2O[CH]2c2c([CH]1O)cc1c3c2ccc2c3c(cc1)ccc2 DQEPMTIXHXSFOR-UHFFFAOYSA-N HMDB62470 30614 InChI=1S/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H C14853 cpd10551 MNXM10473 9-Hydroxybenzo[a]pyrene-4,5-oxide 9-Hydroxybenzo[a]pyrene-4,5-oxide C20H12O2 284 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc2c(c1)c1ccc3c4c1c(c2)[CH]1O[CH]1c4ccc3 QMJJLPWCBGOGAF-UHFFFAOYSA-N HMDB62439 34513 InChI=1S/C20H12O2/c21-12-6-4-11-8-16-18-13(15(11)9-12)7-5-10-2-1-3-14(17(10)18)19-20(16)22-19/h1-9,19-21H C14854 cpd10552 MNXM10148 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene C30H28N3O7S 574 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(N[C@H](C(=O)NCC(=O)[O-])CS[CH]1[CH](O)c2cccc3c2c2c1cc1ccccc1c2cc3)CC[C@@H](C(=O)[O-])[NH3+] PZXCOGFLSNREMF-SUZCJKPRSA-M HMDB60391 34374 InChI=1S/C30H29N3O7S/c31-21(30(39)40)10-11-23(34)33-22(29(38)32-13-24(35)36)14-41-28-20-12-16-4-1-2-6-17(16)18-9-8-15-5-3-7-19(27(28)37)25(15)26(18)20/h1-9,12,21-22,27-28,37H,10-11,13-14,31H2,(H,32,38)(H,33,34)(H,35,36)(H,39,40)/p-1/t21-,22-,27?,28?/m0/s1 C14855 cpd10553 MNXM10397 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene C30H28N3O7S 574 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)[O-])[NH3+])CS[CH]1C=Cc2c([CH]1O)cc1c3c2ccc2c3c(cc1)ccc2 GODDWIDSELPRPA-QMIJOYDGSA-M HMDB60423 34479 InChI=1S/C30H29N3O7S/c31-21(30(39)40)9-11-24(34)33-22(29(38)32-13-25(35)36)14-41-23-10-8-18-19-7-6-16-3-1-2-15-4-5-17(27(19)26(15)16)12-20(18)28(23)37/h1-8,10,12,21-23,28,37H,9,11,13-14,31H2,(H,32,38)(H,33,34)(H,35,36)(H,39,40)/p-1/t21-,22-,23?,28?/m0/s1 C14856 cpd10554 MNXM6570 2,2-Dichlorooxirane 2,2-Dichlorooxirane C2H2Cl2O 112 ModelSEED 0 1 0 null 0 -26.21 2.07061 null null null ClC1(Cl)OC1 DPVAHOUXGQHEOI-UHFFFAOYSA-N HMDB60333 34032 InChI=1S/C2H2Cl2O/c3-2(4)1-5-2/h1H2 C14857 cpd10555 MNXM5432 2,2-Dichloroacetaldehyde 2,2-Dichloroacetaldehyde C2H2Cl2O 112 ModelSEED 0 1 0 null 0 -42.4 0.82507 null null null O=CC(Cl)Cl NWQWQKUXRJYXFH-UHFFFAOYSA-N HMDB60357 34214 InChI=1S/C2H2Cl2O/c3-2(4)1-5/h1-2H C14858 cpd10556 MNXM5082 Chloroacetyl chloride Chloroacetyl chloride C2H2Cl2O 112 ModelSEED 0 1 0 null 0 -43.94 0.759138 null null null ClCC(=O)Cl VGCXGMAHQTYDJK-UHFFFAOYSA-N HMDB60452 34624 InChI=1S/C2H2Cl2O/c3-1-2(4)5/h1H2 C14859 cpd10557 MNXM9747 2,2-Dichloro-1,1-ethanediol 2,2-Dichloro-1,1-ethanediol C2H4Cl2O2 130 ModelSEED 0 1 0 null 0 -89.92 0.887455 null null null OC(C(Cl)Cl)O RUUBIFVWPACNLY-UHFFFAOYSA-N HMDB62193 34213 InChI=1S/C2H4Cl2O2/c3-1(4)2(5)6/h1-2,5-6H C14860 cpd10558 MNXM12906 S-(2,2-Dichloro-1-hydroxy)ethyl glutathione S-(2,2-Dichloro-1-hydroxy)ethyl glutathione C12H18Cl2N3O7S 418 ModelSEED -1 1 0 null 0 -259.86 1.85861 null null null O=C(N[C@H](C(=O)NCC(=O)[O-])CS[CH](C(Cl)Cl)O)CC[C@@H](C(=O)[O-])[NH3+] RULDRNMMLPUXQI-LBHDVABESA-M HMDB60506 34958 InChI=1S/C12H19Cl2N3O7S/c13-9(14)12(24)25-4-6(10(21)16-3-8(19)20)17-7(18)2-1-5(15)11(22)23/h5-6,9,12,24H,1-4,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/p-1/t5-,6-,12?/m0/s1 C14861 cpd10559 MNXM5771 2-S-Glutathionyl acetate 2-S-Glutathionyl acetate C12H17N3O8S 363 ModelSEED -2 1 0 null 0 -292.92 1.63039 null null null [O-]C(=O)CSC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] WBINJBFJLWYSJZ-BQBZGAKWSA-L HMDB62198 34302 InChI=1S/C12H19N3O8S/c13-6(12(22)23)1-2-8(16)15-7(4-24-5-10(19)20)11(21)14-3-9(17)18/h6-7H,1-5,13H2,(H,14,21)(H,15,16)(H,17,18)(H,19,20)(H,22,23)/p-2/t6-,7-/m0/s1 C14862 cpd10560 MNXM6062 2-(S-Glutathionyl)acetyl glutathione 2-(S-Glutathionyl)acetyl glutathione C22H32N6O13S2 652 ModelSEED -2 1 0 null 0 -460.96 3.27752 null null null O=C(SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])CSC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] QEJUVDVAWJBQIG-CYDGBPFRSA-L HMDB60343 34254 InChI=1S/C22H34N6O13S2/c23-10(21(38)39)1-3-14(29)27-12(19(36)25-5-16(31)32)7-42-9-18(35)43-8-13(20(37)26-6-17(33)34)28-15(30)4-2-11(24)22(40)41/h10-13H,1-9,23-24H2,(H,25,36)(H,26,37)(H,27,29)(H,28,30)(H,31,32)(H,33,34)(H,38,39)(H,40,41)/p-2/t10-,11-,12-,13-/m0/s1 C14863 cpd10561 MNXM12908 S-(2-Chloroacetyl)glutathione S-(2-Chloroacetyl)glutathione C12H17ClN3O7S 382 ModelSEED -1 1 0 null 0 -261.22 1.78903 null null null ClCC(=O)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] QJDRMMRBPVHMAD-BQBZGAKWSA-M HMDB60505 34959 InChI=1S/C12H18ClN3O7S/c13-3-10(20)24-5-7(11(21)15-4-9(18)19)16-8(17)2-1-6(14)12(22)23/h6-7H,1-5,14H2,(H,15,21)(H,16,17)(H,18,19)(H,22,23)/p-1/t6-,7-/m0/s1 C14864 cpd10562 MNXM4278 2-(S-Glutathionyl)acetyl chloride 2-(S-Glutathionyl)acetyl chloride C12H17ClN3O7S 382 ModelSEED -1 1 0 null 0 -245.6 1.71367 null null null O=C(N[C@H](C(=O)NCC(=O)[O-])CSCC(=O)Cl)CC[C@@H](C(=O)[O-])[NH3+] QUWRSBQWJGCKIV-BQBZGAKWSA-M HMDB60342 34253 InChI=1S/C12H18ClN3O7S/c13-8(17)5-24-4-7(11(21)15-3-10(19)20)16-9(18)2-1-6(14)12(22)23/h6-7H,1-5,14H2,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/p-1/t6-,7-/m0/s1 C14865 cpd10563 MNXM5313 Chloral Chloral C2HCl3O 146 ModelSEED 0 1 0 null 0 -39.93 0.942518 null null null O=CC(Cl)(Cl)Cl HFFLGKNGCAIQMO-UHFFFAOYSA-N 48814;34621;48812 InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H C14866 cpd10564 MNXM7297 Dichloroacetyl chloride Dichloroacetyl chloride C2HCl3O 146 ModelSEED 0 1 0 null 0 -45.86 0.995522 null null null ClC(=O)C(Cl)Cl FBCCMZVIWNDFMO-UHFFFAOYSA-N 34688 InChI=1S/C2HCl3O/c3-1(4)2(5)6/h1H C14867 cpd10565 MNXM12905 DCVG DCVG C12H16Cl2N3O6S 400 ModelSEED -1 1 0 null 0 -198.6 1.84548 null null null Cl/C=C(\SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])/Cl IXARYIJEQUJTIZ-KWRIXSAHSA-M HMDB60504 34957 InChI=1S/C12H17Cl2N3O6S/c13-3-8(14)24-5-7(11(21)16-4-10(19)20)17-9(18)2-1-6(15)12(22)23/h3,6-7H,1-2,4-5,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/p-1/b8-3-/t6-,7-/m0/s1 C14868 cpd10566 MNXM13157 Urochloralic acid Urochloralic acid C8H10Cl3O7 323 ModelSEED -1 1 0 null 0 -251.11 1.78068 null null null [O-]C(=O)[C@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@@H]([C@H]([C@@H]1O)O)O IQOASJJGUQMXDW-GHQVIJFQSA-M HMDB42049 35021 InChI=1S/C8H11Cl3O7/c9-8(10,11)1-17-7-4(14)2(12)3(13)5(18-7)6(15)16/h2-5,7,12-14H,1H2,(H,15,16)/p-1/t2-,3-,4+,5-,7+/m0/s1 C14869 cpd10567 MNXM6694 2-Bromoacetaldehyde 2-Bromoacetaldehyde C2H3BrO 123 ModelSEED 0 1 0 null 0 10000000 10000000 null null null BrCC=O NMPVEAUIHMEAQP-UHFFFAOYSA-N HMDB60344 34263 InChI=1S/C2H3BrO/c3-1-2-4/h2H,1H2 C14870 cpd10568 MNXM4813 S-(Formylmethyl)glutathione S-(Formylmethyl)glutathione C12H18N3O7S 348 ModelSEED -1 1 0 null 0 -240.22 1.61971 null null null O=CCSC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] VKLQBAQSSOPXGF-YUMQZZPRSA-M HMDB60507 34962 InChI=1S/C12H19N3O7S/c13-7(12(21)22)1-2-9(17)15-8(6-23-4-3-16)11(20)14-5-10(18)19/h3,7-8H,1-2,4-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/p-1/t7-,8-/m0/s1 C14871 cpd10569 MNXM13033 Thiodiacetic acid Thiodiacetic acid C4H4O4S 148 ModelSEED -2 1 0 null 0 -154.19 0.792287 null null null [O-]C(=O)CSCC(=O)[O-] UVZICZIVKIMRNE-UHFFFAOYSA-L HMDB42032 35012 InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2 C14872 cpd10570 MNXM87019 Thiodiacetic acid sulfoxide Thiodiacetic acid sulfoxide C4H4O5S 164 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CS(=O)CC(=O)[O-] AUKDKWLCVXCCBN-UHFFFAOYSA-L 35013 InChI=1S/C4H6O5S/c5-3(6)1-10(9)2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2 C14873 cpd10571 MNXM5770 Glutathione episulfonium ion Glutathione episulfonium ion C12H19N3O6S 333 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(N[C@H](C(=O)NCC(=O)[O-])C[S+]1CC1)CC[C@@H](C(=O)[O-])[NH3+] PWVNIRRYQGQWMG-YUMQZZPRSA-N HMDB60479 34777 InChI=1S/C12H19N3O6S/c13-7(12(20)21)1-2-9(16)15-8(6-22-3-4-22)11(19)14-5-10(17)18/h7-8H,1-6,13H2,(H3-,14,15,16,17,18,19,20,21)/t7-,8-/m0/s1 C14874 cpd10572 MNXM5922 S-(2-Hydroxyethyl)glutathione S-(2-Hydroxyethyl)glutathione C12H20N3O7S 350 ModelSEED -1 1 0 null 0 -249.7 1.64233 null null null OCCSC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] UUZCUSQQEJSIHR-YUMQZZPRSA-M HMDB62525 35896;32642;34961;53433 InChI=1S/C12H21N3O7S/c13-7(12(21)22)1-2-9(17)15-8(6-23-4-3-16)11(20)14-5-10(18)19/h7-8,16H,1-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/p-1/t7-,8-/m0/s1 C14875 cpd10573 MNXM12909 S-(2-Hydroxyethyl)-N-acetyl-L-cysteine S-(2-Hydroxyethyl)-N-acetyl-L-cysteine C7H12NO4S 206 ModelSEED -1 1 0 null 0 -141.74 1.04843 null null null [O-]C(=O)[C@@H](NC(=O)C)CSCCO NAYOYSKSFGMFOB-LURJTMIESA-M 34960 InChI=1S/C7H13NO4S/c1-5(10)8-6(7(11)12)4-13-3-2-9/h6,9H,2-4H2,1H3,(H,8,10)(H,11,12)/p-1/t6-/m0/s1 C14876 cpd10574 MNXM12915 S-[2-(N7-Guanyl)ethyl]-N-acetyl-L-cysteine S-[2-(N7-Guanyl)ethyl]-N-acetyl-L-cysteine C12H15N6O4S 339 ModelSEED -1 1 0 null 0 -55.92 2.67934 null null null CC(=O)N[C@H](C(=O)[O-])CSCCn1cnc2c1c(=O)[nH]c(n2)N QTHQULFDYKSQCN-ZETCQYMHSA-M 34964 InChI=1S/C12H16N6O4S/c1-6(19)15-7(11(21)22)4-23-3-2-18-5-14-9-8(18)10(20)17-12(13)16-9/h5,7H,2-4H2,1H3,(H,15,19)(H,21,22)(H3,13,16,17,20)/p-1/t7-/m0/s1 C14877 cpd10575 MNXM38961 6alpha,17-Dimethyl-5alpha-androstane-3beta,17beta-diol 6alpha,17-Dimethyl-5alpha-androstane-3beta,17beta-diol C21H36O2 320 ModelSEED 0 1 0 null 0 -52.69 7.13822 null null null O[C@H]1CC[C@]2([C@H](C1)[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C JGPUZUZZOULXJW-VLWKOFFBSA-N 79405 InChI=1S/C21H36O2/c1-13-11-15-16(19(2)8-5-14(22)12-18(13)19)6-9-20(3)17(15)7-10-21(20,4)23/h13-18,22-23H,5-12H2,1-4H3/t13-,14-,15+,16-,17-,18+,19+,20-,21-/m0/s1 C14878 cpd10576 MNXM33617 17-Methyl-3-(2,4-cyclopentadien-1-ylidene)-5alpha-androstane-17beta- ol 17-Methyl-3-(2,4-cyclopentadien-1-ylidene)-5alpha-androstane-17beta- ol C25H36O 352 ModelSEED 0 1 0 null 0 28.74 7.42643 null null null C[C@]12CC/C(=C/3\C=CC=C3)/C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C SIECXYXJFIDLDH-JNFBOQJPSA-N 79406 InChI=1S/C25H36O/c1-23-13-10-18(17-6-4-5-7-17)16-19(23)8-9-20-21(23)11-14-24(2)22(20)12-15-25(24,3)26/h4-7,19-22,26H,8-16H2,1-3H3/t19-,20+,21-,22-,23-,24-,25-/m0/s1 C14879 cpd10577 MNXM33552 16alpha,17-Dihydroxypregn-4-ene-3,20-dione cyclic acetal with 2-furyl methyl ketone 16alpha,17-Dihydroxypregn-4-ene-3,20-dione cyclic acetal with 2-furyl methyl ketone C27H34O5 438 ModelSEED 0 1 0 null 0 -96 10.2764 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@]2(OC(O1)(C)c1ccco1)C(=O)C)C)C PDWGBWJIJZYLQQ-IIJNRFJRSA-N 79407 InChI=1S/C27H34O5/c1-16(28)27-23(31-26(4,32-27)22-6-5-13-30-22)15-21-19-8-7-17-14-18(29)9-11-24(17,2)20(19)10-12-25(21,27)3/h5-6,13-14,19-21,23H,7-12,15H2,1-4H3/t19-,20+,21+,23-,24+,25+,26?,27-/m1/s1 C14880 cpd10578 MNXM33606 17-Hydroxy-3-oxo-19-nor-5alpha,17alpha-pregnane-21-carboxylic acid, gamma-lactone 17-Hydroxy-3-oxo-19-nor-5alpha,17alpha-pregnane-21-carboxylic acid, gamma-lactone C21H30O3 330 ModelSEED 0 1 0 null 0 -64.55 7.74553 null null null O=C1CC[C@H]2[C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]12CCC(=O)O1)C JSXFOYUNEYPEME-BRLQAUDHSA-N 79408 InChI=1S/C21H30O3/c1-20-9-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(20)7-10-21(20)11-8-19(23)24-21/h13,15-18H,2-12H2,1H3/t13-,15-,16+,17+,18-,20-,21+/m0/s1 C14881 cpd10579 MNXM35829 2alpha-Methyl-5alpha-androstane-3alpha,17beta-diol 2alpha-Methyl-5alpha-androstane-3alpha,17beta-diol C20H34O2 306 ModelSEED 0 1 0 null 0 -51.37 7.13638 null null null C[C@@H]1C[C@@]2(C)[C@H](C[C@@H]1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C GKHMLMUXODLNKN-NZPOWLKHSA-N 79409 InChI=1S/C20H34O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-18,21-22H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,17+,18+,19+,20+/m1/s1 C14882 cpd10580 MNXM31044 9-Fluoro-17alpha-methyl-5alpha-androstane-3beta,11beta,17-triol 9-Fluoro-17alpha-methyl-5alpha-androstane-3beta,11beta,17-triol C20H33FO3 340 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1CC[C@]2(C)O)C)C XKASGEXHNLDQIB-AYWFNIBGSA-N 79410 InChI=1S/C20H33FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h12-16,22-24H,4-11H2,1-3H3/t12-,13-,14-,15-,16-,17-,18-,19-,20-/m0/s1 C14883 cpd10581 MNXM46906 cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3- carboxylic acid ethyl ester cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3- carboxylic acid ethyl ester C17H23NO3 289 ModelSEED 0 1 0 null 0 -33.16 2.35409 null null null CCOC(=O)[C@@H]1CC[C@@H]2[NH+](C1)CCc1c2ccc(c1)OC GVIQKSWGRJBTDB-CJNGLKHVSA-O 79411 InChI=1S/C17H23NO3/c1-3-21-17(19)13-4-7-16-15-6-5-14(20-2)10-12(15)8-9-18(16)11-13/h5-6,10,13,16H,3-4,7-9,11H2,1-2H3/p+1/t13-,16+/m1/s1 C14884 cpd10582 MNXM39566 9-Fluoro-11beta-hydroxy-16beta-methylandrosta-1,4-diene-3,17-dione 9-Fluoro-11beta-hydroxy-16beta-methylandrosta-1,4-diene-3,17-dione C20H25FO3 332 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1C[C@@H](C2=O)C)C)C IZLVPOBNINIXJM-BUMFJRDRSA-N 79412 InChI=1S/C20H25FO3/c1-11-8-15-14-5-4-12-9-13(22)6-7-19(12,3)20(14,21)16(23)10-18(15,2)17(11)24/h6-7,9,11,14-16,23H,4-5,8,10H2,1-3H3/t11-,14-,15-,16-,18-,19-,20-/m0/s1 C14885 cpd10583 MNXM33575 16beta-Fluoroandrost-4-ene-3,17-dione 16beta-Fluoroandrost-4-ene-3,17-dione C19H25FO2 304 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H](C2=O)F)C)C WVGGMHNJNOYSMF-HKQXQEGQSA-N 79413 InChI=1S/C19H25FO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h9,13-16H,3-8,10H2,1-2H3/t13-,14+,15+,16+,18+,19+/m1/s1 C14886 cpd10584 MNXM33166 11alpha,17beta-Dihydroxy-17alpha-methylandrosta-1,4-dien-3-one 11alpha,17beta-Dihydroxy-17alpha-methylandrosta-1,4-dien-3-one C20H28O3 316 ModelSEED 0 1 0 null 0 -57.14 6.7813 null null null O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1CC[C@]2(C)O)C)C JYSKGJQTRZNVIX-QMNUTNMBSA-N 79414 InChI=1S/C20H28O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h6,8,10,14-17,22-23H,4-5,7,9,11H2,1-3H3/t14-,15-,16+,17+,18-,19-,20-/m0/s1 C14887 cpd10585 MNXM30132 (+)-Methallenestrilphenol (+)-Methallenestrilphenol C17H19O3 271 ModelSEED -1 1 0 null 0 -78.299 2.1932 null null null CC[C@@H](C(C(=O)[O-])(C)C)c1ccc2c(c1)ccc(c2)O OKLBSPJQRWHBMY-OAHLLOKOSA-M 79415 InChI=1S/C17H20O3/c1-4-15(17(2,3)16(19)20)13-6-5-12-10-14(18)8-7-11(12)9-13/h5-10,15,18H,4H2,1-3H3,(H,19,20)/p-1/t15-/m1/s1 C14888 cpd10586 MNXM38333 5alpha-Androstane-2beta-fluoro-17beta-ol-3-one acetate 5alpha-Androstane-2beta-fluoro-17beta-ol-3-one acetate C21H31FO3 350 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@H](F)C(=O)C2 WACIVNIHJKQSFP-NSFMUAGPSA-N 79416 InChI=1S/C21H31FO3/c1-12(23)25-19-7-6-15-14-5-4-13-10-18(24)17(22)11-21(13,3)16(14)8-9-20(15,19)2/h13-17,19H,4-11H2,1-3H3/t13-,14-,15-,16-,17-,19-,20-,21-/m0/s1 C14889 cpd10587 MNXM33715 6beta-Methyltestosterone 6beta-Methyltestosterone C20H30O2 302 ModelSEED 0 1 0 null 0 -26.98 6.81958 null null null O=C1CC[C@]2(C(=C1)[C@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C QRHBXQAFGLVWFW-BEQVDIJNSA-N 79417 InChI=1S/C20H30O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h11-12,14-16,18,22H,4-10H2,1-3H3/t12-,14+,15+,16+,18+,19-,20+/m1/s1 C14890 cpd10588 MNXM39198 7alpha-Hydroxy-17alpha-methyltestosterone 7alpha-Hydroxy-17alpha-methyltestosterone C20H30O3 318 ModelSEED 0 1 0 null 0 -66.15 6.82574 null null null O=C1CC[C@]2(C(=C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)O)C HBNWWAPEFHXKKT-QMNUTNMBSA-N 79418 InChI=1S/C20H30O3/c1-18-7-4-13(21)10-12(18)11-16(22)17-14(18)5-8-19(2)15(17)6-9-20(19,3)23/h10,14-17,22-23H,4-9,11H2,1-3H3/t14-,15-,16+,17+,18-,19-,20-/m0/s1 C14891 cpd10589 MNXM33591 17-Allylestra-1,3,5(10)-triene-3,17beta-diol 17-Allylestra-1,3,5(10)-triene-3,17beta-diol C21H28O2 312 ModelSEED 0 1 0 null 0 0.08 4.35975 null null null C=CC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O XEKBJRSLNPZRAN-MJCUULBUSA-N 79419 InChI=1S/C21H28O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,5,7,13,17-19,22-23H,1,4,6,8-12H2,2H3/t17-,18-,19+,20+,21+/m1/s1 C14892 cpd10590 MNXM34674 2-(4-Chlorophenyl)-3-phenyl-3-(2-pyridinyl)acrylonitrile 2-(4-Chlorophenyl)-3-phenyl-3-(2-pyridinyl)acrylonitrile C20H13ClN2 316 ModelSEED 0 1 0 null 0 131.57 5.54032 null null null N#C/C(=C(/c1ccccn1)\c1ccccc1)/c1ccc(cc1)Cl DTMPHIBDOAJNRF-ZZEZOPTASA-N 79420 InChI=1S/C20H13ClN2/c21-17-11-9-15(10-12-17)18(14-22)20(16-6-2-1-3-7-16)19-8-4-5-13-23-19/h1-13H/b20-18- C14893 cpd10591 MNXM35896 3',6'-Dihydroxy-2',4,4'-trimethoxy-chalcone 3',6'-Dihydroxy-2',4,4'-trimethoxy-chalcone C18H18O6 330 ModelSEED 0 1 0 null 0 -100.97 2.76511 null null null COc1ccc(cc1)/C=C/C(=O)c1c(O)cc(c(c1OC)O)OC JWFZPJWPSOPULW-RMKNXTFCSA-N 79421 InChI=1S/C18H18O6/c1-22-12-7-4-11(5-8-12)6-9-13(19)16-14(20)10-15(23-2)17(21)18(16)24-3/h4-10,20-21H,1-3H3/b9-6+ C14894 cpd10592 MNXM32439 1-(2-Hydroxy-3,4,5,6-tetramethoxyphenyl)-3-(2,3,4,6- tetramethoxyphenyl)-2-propen-1-one 1-(2-Hydroxy-3,4,5,6-tetramethoxyphenyl)-3-(2,3,4,6- tetramethoxyphenyl)-2-propen-1-one C23H28O10 464 ModelSEED 0 1 0 null 0 -185.64 4.89663 null null null COc1cc(OC)c(c(c1/C=C/C(=O)c1c(O)c(OC)c(c(c1OC)OC)OC)OC)OC HPTDGVAHRUTYLD-MDZDMXLPSA-N 79422 InChI=1S/C23H28O10/c1-26-14-11-15(27-2)19(29-4)18(28-3)12(14)9-10-13(24)16-17(25)21(31-6)23(33-8)22(32-7)20(16)30-5/h9-11,25H,1-8H3/b10-9+ C14895 cpd10593 MNXM32849 1-Methyl-6-(1,2,3,4-tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone 1-Methyl-6-(1,2,3,4-tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone C17H19NO2 269 ModelSEED 0 1 0 null 0 27.57 2.07048 null null null COc1ccc2c(c1)CC[CH](C2)c1cccc(=O)n1C ACFSRZSOLKNILS-UHFFFAOYSA-N 79423 InChI=1S/C17H19NO2/c1-18-16(4-3-5-17(18)19)14-7-6-13-11-15(20-2)9-8-12(13)10-14/h3-5,8-9,11,14H,6-7,10H2,1-2H3 C14896 cpd10594 MNXM66183 p-(3,4-Dihydro-6-methoxy-2-naphthyl)phenol p-(3,4-Dihydro-6-methoxy-2-naphthyl)phenol C17H16O2 252 ModelSEED 0 1 0 null 0 17.43 2.16817 null null null COc1ccc2c(c1)CCC(=C2)c1ccc(cc1)O JDCCZPOXMJXBKS-UHFFFAOYSA-N 79424 InChI=1S/C17H16O2/c1-19-17-9-6-14-10-13(2-3-15(14)11-17)12-4-7-16(18)8-5-12/h4-11,18H,2-3H2,1H3 C14897 cpd10595 MNXM37118 4,4a,5,6,7,8-Hexahydro-6-(p-hydroxyphenyl)-2(3H)-naphthalenone 4,4a,5,6,7,8-Hexahydro-6-(p-hydroxyphenyl)-2(3H)-naphthalenone C16H18O2 242 ModelSEED 0 1 0 null 0 8.97 1.98285 null null null O=C1CC[CH]2C(=C1)CC[CH](C2)c1ccc(cc1)O XPJANFHNOXAWAT-UHFFFAOYSA-N 79425 InChI=1S/C16H18O2/c17-15-6-3-11(4-7-15)12-1-2-14-10-16(18)8-5-13(14)9-12/h3-4,6-7,10,12-13,17H,1-2,5,8-9H2 C14898 cpd10596 MNXM1170 3dgulnp 3-keto-L-gulonate-6-phosphate C6H8O10P 272 ModelSEED -3 1 0 null 0 -473.14 0.656716 null null null O[C@@H](C(=O)[C@@H](C(=O)[O-])O)[C@H](COP(=O)([O-])[O-])O BDUIIKXSXFDPEC-LWKDLAHASA-K 49039;58774 InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-3,5,7-8,10H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3+,5-/m0/s1 C14899 3dhgulnp CPD-2343 cpd10597 MNXM38487 6-(1,2,3,4-Tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone 6-(1,2,3,4-Tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone C16H17NO2 255 ModelSEED 0 1 0 null 0 15.3 2.03803 null null null COc1ccc2c(c1)CC[CH](C2)c1cccc(=O)[nH]1 ZJPDJIYPZYRXEC-UHFFFAOYSA-N 79426 InChI=1S/C16H17NO2/c1-19-14-8-7-11-9-13(6-5-12(11)10-14)15-3-2-4-16(18)17-15/h2-4,7-8,10,13H,5-6,9H2,1H3,(H,17,18) C14900 cpd10598 MNXM32848 1-Methyl-6-(1,2,3,4-tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone 1-Methyl-6-(1,2,3,4-tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone C16H17NO2 255 ModelSEED 0 1 0 null 0 12.92 2.025 null null null Oc1ccc2c(c1)CC[CH](C2)c1cccc(=O)n1C APBIVLKQBBISBA-UHFFFAOYSA-N 79427 InChI=1S/C16H17NO2/c1-17-15(3-2-4-16(17)19)13-6-5-12-10-14(18)8-7-11(12)9-13/h2-4,7-8,10,13,18H,5-6,9H2,1H3 C14901 cpd10599 MNXM38486 6-(1,2,3,4-Tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone 6-(1,2,3,4-Tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone C15H15NO2 241 ModelSEED 0 1 0 null 0 0.65 1.99777 null null null Oc1ccc2c(c1)CC[CH](C2)c1cccc(=O)[nH]1 JGEYQYCTIZLFCB-UHFFFAOYSA-N 79428 InChI=1S/C15H15NO2/c17-13-7-6-10-8-12(5-4-11(10)9-13)14-2-1-3-15(18)16-14/h1-3,6-7,9,12,17H,4-5,8H2,(H,16,18) C14902 cpd10600 MNXM34403 2,3-Bis(p-hydroxyphenyl)acrylonitrile 2,3-Bis(p-hydroxyphenyl)acrylonitrile C15H11NO2 237 ModelSEED 0 1 0 null 0 12.6 5.29675 null null null N#C/C(=C\c1ccc(cc1)O)/c1ccc(cc1)O UAUCPJKNJJZFOE-UKTHLTGXSA-N 79429 InChI=1S/C15H11NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-9,17-18H/b13-9+ C14903 cpd10601 MNXM40927 alpha-(p-Methoxyphenyl)-3-pyridineacrylonitrile alpha-(p-Methoxyphenyl)-3-pyridineacrylonitrile C15H12N2O 236 ModelSEED 0 1 0 null 0 82.89 5.28901 null null null N#C/C(=C\c1cccnc1)/c1ccc(cc1)OC RQWSCDRFGHLEGJ-NTEUORMPSA-N 79430 InChI=1S/C15H12N2O/c1-18-15-6-4-13(5-7-15)14(10-16)9-12-3-2-8-17-11-12/h2-9,11H,1H3/b14-9+ C14904 cpd10602 MNXM34946 2-Chloro-beta-(4-chlorophenyl)phenethyl alcohol 2-Chloro-beta-(4-chlorophenyl)phenethyl alcohol C14H12Cl2O 266 ModelSEED 0 1 0 null 0 17.68 1.90193 null null null OC[CH](c1ccccc1Cl)c1ccc(cc1)Cl QDWRDRBFKBWHQR-UHFFFAOYSA-N 79431 InChI=1S/C14H12Cl2O/c15-11-7-5-10(6-8-11)13(9-17)12-3-1-2-4-14(12)16/h1-8,13,17H,9H2 C14905 cpd10603 MNXM31256 (5alpha,17beta)-3-Methyl-androst-2-en-17-ol (5alpha,17beta)-3-Methyl-androst-2-en-17-ol C20H32O 288 ModelSEED 0 1 0 null 0 0.61 7.12208 null null null CC1=CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C QAIMFJMXMJSLSI-RBZZARIASA-N 79432 InChI=1S/C20H32O/c1-13-8-10-19(2)14(12-13)4-5-15-16-6-7-18(21)20(16,3)11-9-17(15)19/h8,14-18,21H,4-7,9-12H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1 C14906 cpd10604 MNXM39199 7alpha,17beta-Dihydroxyandrosta-1,4-dien-3-one 7alpha,17beta-Dihydroxyandrosta-1,4-dien-3-one C19H26O3 302 ModelSEED 0 1 0 null 0 -55.82 6.77423 null null null O=C1C=C[C@]2(C(=C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)O)C MXWNAVKICSVPAC-JUKXBMAYSA-N 79433 InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h5,7,9,13-17,21-22H,3-4,6,8,10H2,1-2H3/t13-,14-,15+,16-,17-,18-,19-/m0/s1 C14907 cpd10605 MNXM36431 3-Ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H- benzo[a]quinolizin-2-one 3-Ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H- benzo[a]quinolizin-2-one C17H23NO3 289 ModelSEED 0 1 0 null 0 -15.97 2.37734 null null null CC[CH]1C[NH+]2CCc3c([CH]2CC1=O)cc(c(c3)OC)OC BOBCQOOZINHVMK-UHFFFAOYSA-O 79434 InChI=1S/C17H23NO3/c1-4-11-10-18-6-5-12-7-16(20-2)17(21-3)8-13(12)14(18)9-15(11)19/h7-8,11,14H,4-6,9-10H2,1-3H3/p+1 C14908 cpd10606 MNXM3890 9alpha-Hydroxyandrosta-1,4-diene-3,17-dione 9alpha-Hydroxyandrosta-1,4-diene-3,17-dione C19H24O3 300 ModelSEED 0 1 0 null 0 -57.41 9.45797 null null null O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(O)CC[C@]2([C@H]1CCC2=O)C)C JCEUDJXAQHPZGL-PLOWYNNNSA-N 63641 InChI=1S/C19H24O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h7-8,11,14-15,22H,3-6,9-10H2,1-2H3/t14-,15-,17-,18-,19+/m0/s1 C14909 CPD-13680 cpd10607 MNXM37105 4,4-Difluoro-17beta-hydroxy-17alpha-methyl-androst-5-en-3-one 4,4-Difluoro-17beta-hydroxy-17alpha-methyl-androst-5-en-3-one C20H28F2O2 338 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@]2(C)O)C)C1(F)F)C XRZWBBRIKOQLPC-TULRTYAESA-N 79435 InChI=1S/C20H28F2O2/c1-17-9-8-16(23)20(21,22)15(17)5-4-12-13(17)6-10-18(2)14(12)7-11-19(18,3)24/h5,12-14,24H,4,6-11H2,1-3H3/t12-,13+,14+,17-,18+,19+/m1/s1 C14910 cpd10608 MNXM33685 17beta-Hydroxy-2-oxa-5alpha-androstan-3-one 17beta-Hydroxy-2-oxa-5alpha-androstan-3-one C18H28O3 292 ModelSEED 0 1 0 null 0 -86.9 7.14612 null null null O=C1OC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C KMTXKMXDKGLFCK-DJUKHWRNSA-N 79436 InChI=1S/C18H28O3/c1-17-8-7-14-12(13(17)5-6-15(17)19)4-3-11-9-16(20)21-10-18(11,14)2/h11-15,19H,3-10H2,1-2H3/t11-,12-,13-,14-,15-,17-,18-/m0/s1 C14911 cpd10609 MNXM32079 1,2,4,5-Tetrahydrotestolactone 1,2,4,5-Tetrahydrotestolactone C19H28O3 304 ModelSEED 0 1 0 null 0 -77.16 7.2199 null null null O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)O2)C)C CXFWIKINSICEBC-ARKCUIHYSA-N 79437 InChI=1S/C19H28O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h12,14-16H,3-11H2,1-2H3/t12-,14+,15-,16-,18-,19-/m0/s1 C14912 cpd10610 MNXM33704 17beta-Hydroxy-4-oxa-5alpha-androstan-3-one acetate 17beta-Hydroxy-4-oxa-5alpha-androstan-3-one acetate C20H30O4 334 ModelSEED 0 1 0 null 0 -124.35 7.16161 null null null CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCC(=O)O2 RTUBLLIENXGPSS-SHUFMVBLSA-N 79438 InChI=1S/C20H30O4/c1-12(21)23-16-7-5-14-13-4-6-17-20(3,11-9-18(22)24-17)15(13)8-10-19(14,16)2/h13-17H,4-11H2,1-3H3/t13-,14-,15-,16-,17+,19-,20+/m0/s1 C14913 cpd10611 MNXM36957 3beta-Chloro-N,N-bis(2-chloroethyl)-androst-5-en-17beta-amine 3beta-Chloro-N,N-bis(2-chloroethyl)-androst-5-en-17beta-amine C23H37Cl3N 432 ModelSEED 1 1 0 null 0 41.38 7.06975 null null null ClCC[NH+]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)Cl)CCCl WSFHWKVFVZZVNI-FQJIPJFPSA-O 79439 InChI=1S/C23H36Cl3N/c1-22-9-7-17(26)15-16(22)3-4-18-19-5-6-21(27(13-11-24)14-12-25)23(19,2)10-8-20(18)22/h3,17-21H,4-15H2,1-2H3/p+1/t17-,18-,19-,20-,21-,22-,23-/m0/s1 C14914 cpd10612 MNXM36160 3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol 3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol C24H34O 338 ModelSEED 0 1 0 null 0 30.06 7.41368 null null null O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC/C(=C/1\C=CC=C1)/C2 OYOVFIJVSKWVLT-LQDRYOBXSA-N 79440 InChI=1S/C24H34O/c1-23-13-11-17(16-5-3-4-6-16)15-18(23)7-8-19-20-9-10-22(25)24(20,2)14-12-21(19)23/h3-6,18-22,25H,7-15H2,1-2H3/t18-,19-,20-,21-,22-,23-,24-/m0/s1 C14915 cpd10613 MNXM64667 Nirvanol Nirvanol C11H12N2O2 204 ModelSEED 0 1 0 null 0 -39.7 1.66001 null null null CCC1(NC(=O)NC1=O)c1ccccc1 UDTWZFJEMMUFLC-UHFFFAOYSA-N HMDB60533 79441 InChI=1S/C11H12N2O2/c1-2-11(8-6-4-3-5-7-8)9(14)12-10(15)13-11/h3-7H,2H2,1H3,(H2,12,13,14,15) C14916 cpd10614 MNXM39634 9-Thiocyanato-androst-4-ene-3,11,17-trione 9-Thiocyanato-androst-4-ene-3,11,17-trione C20H23NO3S 357 ModelSEED 0 1 0 null 0 -39.93 10.7034 null null null N#CS[C@]12C(=O)C[C@]3([C@H]([C@@H]1CCC1=CC(=O)CC[C@]21C)CCC3=O)C DWIXJBBZGSOVLL-ZESOOZHZSA-N 79442 InChI=1S/C20H23NO3S/c1-18-10-17(24)20(25-11-21)15(14(18)5-6-16(18)23)4-3-12-9-13(22)7-8-19(12,20)2/h9,14-15H,3-8,10H2,1-2H3/t14-,15-,18-,19-,20-/m0/s1 C14917 cpd10615 MNXM39544 9-Bromo-16alpha-methyl-pregn-4-ene-3,11,20-trione 9-Bromo-16alpha-methyl-pregn-4-ene-3,11,20-trione C22H29BrO3 421 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@]2(Br)C(=O)C[C@]2([C@H]1C[C@H]([C@@H]2C(=O)C)C)C)C CTHNQUQSBBJQFV-VMYXTEHFSA-N 79443 InChI=1S/C22H29BrO3/c1-12-9-17-16-6-5-14-10-15(25)7-8-21(14,4)22(16,23)18(26)11-20(17,3)19(12)13(2)24/h10,12,16-17,19H,5-9,11H2,1-4H3/t12-,16+,17+,19-,20+,21+,22+/m1/s1 C14918 cpd10616 MNXM33691 17beta-Hydroxy-2alpha-(methoxymethyl)-17-methyl-5alpha-androstan-3- one 17beta-Hydroxy-2alpha-(methoxymethyl)-17-methyl-5alpha-androstan-3- one C22H36O3 348 ModelSEED 0 1 0 null 0 -67.71 7.14326 null null null COC[C@@H]1C[C@@]2(C)[C@H](CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C WACMAERIMWMBMZ-BOQKZASQSA-N 79444 InChI=1S/C22H36O3/c1-20-12-14(13-25-4)19(23)11-15(20)5-6-16-17(20)7-9-21(2)18(16)8-10-22(21,3)24/h14-18,24H,5-13H2,1-4H3/t14-,15-,16+,17-,18-,20-,21-,22-/m0/s1 C14919 cpd10617 MNXM63220 N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)acetamide N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)acetamide C15H11NO3 253 ModelSEED 0 1 0 null 0 -39.86 2.84408 null null null CC(=O)Nc1ccc2c(c1)oc(=O)c1c2cccc1 SXZBHKWBYLGFFJ-UHFFFAOYSA-N 79445 InChI=1S/C15H11NO3/c1-9(17)16-10-6-7-12-11-4-2-3-5-13(11)15(18)19-14(12)8-10/h2-8H,1H3,(H,16,17) C14920 cpd10618 MNXM36751 3-Oxo-N-phenyl-N-(phenylmethyl)butanamide 3-Oxo-N-phenyl-N-(phenylmethyl)butanamide C17H17NO2 267 ModelSEED 0 1 0 null 0 16.09 2.00032 null null null CC(=O)CC(=O)N(c1ccccc1)Cc1ccccc1 GCHBRJVXCCESDN-UHFFFAOYSA-N 79446 InChI=1S/C17H17NO2/c1-14(19)12-17(20)18(16-10-6-3-7-11-16)13-15-8-4-2-5-9-15/h2-11H,12-13H2,1H3 C14921 cpd10619 MNXM33478 15beta-Hydroxy-7alpha-mercapto-pregn-4-ene-3,20-dione 7-acetate 15beta-Hydroxy-7alpha-mercapto-pregn-4-ene-3,20-dione 7-acetate C23H32O4S 404 ModelSEED 0 1 0 null 0 -88.3 6.84966 null null null CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1[C@H](O)C[C@@H]([C@@]1(C)CC2)C(=O)C)C YYFCRMZCEYYPDO-SSKFVTQDSA-N 79447 InChI=1S/C23H32O4S/c1-12(24)17-11-18(27)21-20-16(6-8-23(17,21)4)22(3)7-5-15(26)9-14(22)10-19(20)28-13(2)25/h9,16-21,27H,5-8,10-11H2,1-4H3/t16-,17+,18+,19+,20-,21-,22-,23+/m0/s1 C14922 cpd10620 MNXM33292 12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione 12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione C22H31ClO3 378 ModelSEED 0 1 0 null 0 -63.13 6.84211 null null null ClC[C@@]1(O)C[C@H]2[C@H]([C@H]3[C@@]1(C)[C@H](CC3)C(=O)C)CCC1=CC(=O)CC[C@]21C LSUMZADQUYYJTQ-VUIPWDCGSA-N 79448 InChI=1S/C22H31ClO3/c1-13(24)17-6-7-18-16-5-4-14-10-15(25)8-9-20(14,2)19(16)11-22(26,12-23)21(17,18)3/h10,16-19,26H,4-9,11-12H2,1-3H3/t16-,17+,18-,19-,20-,21+,22-/m0/s1 C14923 cpd10621 MNXM36945 3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate 3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate C25H32O5 412 ModelSEED 0 1 0 null 0 -102.56 7.01967 null null null CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC=C1C2=CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C VFSIJASPRGEZJU-PZLPAFFHSA-N 79449 InChI=1S/C25H32O5/c1-15(26)29-14-23(28)22-8-7-20-19-6-5-17-13-18(30-16(2)27)9-11-24(17,3)21(19)10-12-25(20,22)4/h5-6,10,18,20,22H,7-9,11-14H2,1-4H3/t18-,20-,22+,24-,25-/m0/s1 C14924 cpd10622 MNXM33684 17beta-Hydroxy-2-methylandrost-1,4-dien-3-one 17beta-Hydroxy-2-methylandrost-1,4-dien-3-one C20H28O2 300 ModelSEED 0 1 0 null 0 -16.39 6.79227 null null null O=C1C=C2CC[C@@H]3[C@@H]([C@]2(C=C1C)C)CC[C@]1([C@H]3CC[C@@H]1O)C KRLNSPRYFLSTPO-GJCUDGATSA-N 79450 InChI=1S/C20H28O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h10-11,14-16,18,22H,4-9H2,1-3H3/t14-,15-,16-,18-,19-,20-/m0/s1 C14925 cpd10623 MNXM36482 2-Morpholinomethylestrone 2-Morpholinomethylestrone C23H31NO3 369 ModelSEED 0 1 0 null 0 -15.12 4.89946 null null null O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cc(CN1CCOCC1)c(c2)O FJWJRQPFLAFCSE-KQZHTCIUSA-N 79451 InChI=1S/C23H31NO3/c1-23-7-6-17-18(20(23)4-5-22(23)26)3-2-15-13-21(25)16(12-19(15)17)14-24-8-10-27-11-9-24/h12-13,17-18,20,25H,2-11,14H2,1H3/t17-,18+,20-,23-/m0/s1 C14926 cpd10624 MNXM63218 N-(6-Oxo-6H-dibenzo[b,d]pyran-2-yl)methanesulfonamide N-(6-Oxo-6H-dibenzo[b,d]pyran-2-yl)methanesulfonamide C14H11NO4S 289 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1oc2ccc(cc2c2c1cccc2)NS(=O)(=O)C GYWNNCXXIZAQAK-UHFFFAOYSA-N 79452 InChI=1S/C14H11NO4S/c1-20(17,18)15-9-6-7-13-12(8-9)10-4-2-3-5-11(10)14(16)19-13/h2-8,15H,1H3 C14927 cpd10625 MNXM33590 17-[[3-(1-Pyrrolidinyl)propyl]imino]androst-5-en-3beta-ol acetate 17-[[3-(1-Pyrrolidinyl)propyl]imino]androst-5-en-3beta-ol acetate C28H44N2O2 440 ModelSEED 0 1 0 null 0 57.09 8.19739 null null null CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC/C/2=N\CCC[NH+]2CCCC2)C)C1)C GHSYWLKHFMASTM-SWTXWOMWSA-O 79453 InChI=1S/C28H44N2O2/c1-20(31)32-22-11-13-27(2)21(19-22)7-8-23-24-9-10-26(28(24,3)14-12-25(23)27)29-15-6-18-30-16-4-5-17-30/h7,22-25H,4-6,8-19H2,1-3H3/p+1/b29-26+/t22-,23-,24-,25-,27-,28-/m0/s1 C14928 cpd10626 MNXM33677 17beta-Hydroxy-16alpha-methoxy-androst-4-en-3-one 17beta-Hydroxy-16alpha-methoxy-androst-4-en-3-one C20H30O3 318 ModelSEED 0 1 0 null 0 -50.18 6.83177 null null null CO[C@@H]1C[C@@H]2[C@]([C@H]1O)(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C FXHXXRKVHPBDMR-GRLHSABHSA-N 79454 InChI=1S/C20H30O3/c1-19-8-6-13(21)10-12(19)4-5-14-15(19)7-9-20(2)16(14)11-17(23-3)18(20)22/h10,14-18,22H,4-9,11H2,1-3H3/t14-,15+,16+,17-,18+,19+,20+/m1/s1 C14929 cpd10627 MNXM36597 3-Methoxy-androsta-3,5-diene-7,17-dione 3-Methoxy-androsta-3,5-diene-7,17-dione C20H26O3 314 ModelSEED 0 1 0 null 0 -36.3 6.8189 null null null COC1=CC2=CC(=O)[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]1([C@H]3CCC1=O)C AUFJJDNCJZQOKS-ZESOOZHZSA-N 79455 InChI=1S/C20H26O3/c1-19-8-6-13(23-3)10-12(19)11-16(21)18-14-4-5-17(22)20(14,2)9-7-15(18)19/h10-11,14-15,18H,4-9H2,1-3H3/t14-,15-,18-,19-,20-/m0/s1 C14930 cpd10628 MNXM33513 16-Butyl-3-methoxy-estra-1,3,5(10)-triene-16beta,17beta-diol 16-Butyl-3-methoxy-estra-1,3,5(10)-triene-16beta,17beta-diol C23H34O3 358 ModelSEED 0 1 0 null 0 -45.19 4.307 null null null CCCC[C@]1(O)C[C@@H]2[C@]([C@H]1O)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC YGVYDWADHKYSHH-PZORDLPLSA-N 79456 InChI=1S/C23H34O3/c1-4-5-11-23(25)14-20-19-8-6-15-13-16(26-3)7-9-17(15)18(19)10-12-22(20,2)21(23)24/h7,9,13,18-21,24-25H,4-6,8,10-12,14H2,1-3H3/t18-,19-,20+,21-,22+,23+/m1/s1 C14931 cpd10629 MNXM33208 11beta-Hydroxy-5alpha-androstan-17-one 11beta-Hydroxy-5alpha-androstan-17-one C19H30O2 290 ModelSEED 0 1 0 null 0 -42.82 7.18123 null null null O[C@H]1C[C@]2(C)C(=O)CC[C@H]2[C@H]2[C@H]1[C@@]1(C)CCCC[C@@H]1CC2 GATQSSNSIBFJTG-CUGOLFLRSA-N 79457 InChI=1S/C19H30O2/c1-18-10-4-3-5-12(18)6-7-13-14-8-9-16(21)19(14,2)11-15(20)17(13)18/h12-15,17,20H,3-11H2,1-2H3/t12-,13+,14+,15+,17-,18+,19+/m1/s1 C14932 cpd10630 MNXM33634 17-Propyl-5alpha-androst-2-en-17beta-ol 17-Propyl-5alpha-androst-2-en-17beta-ol C22H36O 316 ModelSEED 0 1 0 null 0 2.94 7.1422 null null null CCC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC=CC2 CTFZTEDAUHSZSC-DHGBTQKMSA-N 79458 InChI=1S/C22H36O/c1-4-12-22(23)15-11-19-17-9-8-16-7-5-6-13-20(16,2)18(17)10-14-21(19,22)3/h5-6,16-19,23H,4,7-15H2,1-3H3/t16-,17-,18+,19+,20+,21+,22+/m1/s1 C14933 cpd10631 MNXM33534 16-Propyl-3-methoxy-estra-1,3,5(10)-triene-16beta,17beta-diol 16-Propyl-3-methoxy-estra-1,3,5(10)-triene-16beta,17beta-diol C22H32O3 344 ModelSEED 0 1 0 null 0 -46.81 4.30253 null null null CCC[C@]1(O)C[C@@H]2[C@]([C@H]1O)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC CVNVHOYBHQEWMN-BTOHRNCKSA-N 79459 InChI=1S/C22H32O3/c1-4-10-22(24)13-19-18-7-5-14-12-15(25-3)6-8-16(14)17(18)9-11-21(19,2)20(22)23/h6,8,12,17-20,23-24H,4-5,7,9-11,13H2,1-3H3/t17-,18-,19+,20-,21+,22+/m1/s1 C14934 cpd10632 MNXM60853 m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid C19H19O4 311 ModelSEED -1 1 0 null 0 -82.83 1.76779 null null null CC[CH]([CH](c1ccc(cc1)O)C(=O)C)c1cccc(c1)C(=O)[O-] SQTDYMQRTGUSGR-UHFFFAOYSA-M 79460 InChI=1S/C19H20O4/c1-3-17(14-5-4-6-15(11-14)19(22)23)18(12(2)20)13-7-9-16(21)10-8-13/h4-11,17-18,21H,3H2,1-2H3,(H,22,23)/p-1 C14935 cpd10633 MNXM34728 2-(p-Methoxyphenyl)-3-(m-chlorophenyl)acrylonitrile 2-(p-Methoxyphenyl)-3-(m-chlorophenyl)acrylonitrile C16H12ClNO 269 ModelSEED 0 1 0 null 0 61.37 5.32433 null null null N#C/C(=C\c1cccc(c1)Cl)/c1ccc(cc1)OC CQJMTOOEWQBWPO-NTEUORMPSA-N 79461 InChI=1S/C16H12ClNO/c1-19-16-7-5-13(6-8-16)14(11-18)9-12-3-2-4-15(17)10-12/h2-10H,1H3/b14-9+ C14936 cpd10634 MNXM38994 6beta-(Dimethylamino)-3beta,5-dihydroxy-5alpha-pregnan-20-one 6beta-(Dimethylamino)-3beta,5-dihydroxy-5alpha-pregnan-20-one C23H40NO3 378 ModelSEED 1 1 0 null 0 -78.06 9.70443 null null null O[C@H]1CC[C@]2([C@@](C1)(O)[C@@H](C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)[NH+](C)C)C YZLCCXCWOSVNPY-PWFQONRBSA-O 79462 InChI=1S/C23H39NO3/c1-14(25)17-6-7-18-16-12-20(24(4)5)23(27)13-15(26)8-11-22(23,3)19(16)9-10-21(17,18)2/h15-20,26-27H,6-13H2,1-5H3/p+1/t15-,16-,17+,18-,19-,20+,21+,22+,23-/m0/s1 C14937 cpd10635 MNXM63315 N-[(4-Chlorophenyl)methyl]-N-ethyl-2-pyridinamine N-[(4-Chlorophenyl)methyl]-N-ethyl-2-pyridinamine C14H15ClN2 246 ModelSEED 0 1 0 null 0 97.99 2.0449 null null null CCN(c1ccccn1)Cc1ccc(cc1)Cl QHULOZHOGAMTGE-UHFFFAOYSA-N 79463 InChI=1S/C14H15ClN2/c1-2-17(14-5-3-4-10-16-14)11-12-6-8-13(15)9-7-12/h3-10H,2,11H2,1H3 C14938 cpd10636 MNXM33204 6alpha-Methyl-11beta,17alpha-dihydroxyprogesterone 6alpha-Methyl-11beta,17alpha-dihydroxyprogesterone C22H32O4 360 ModelSEED 0 1 0 null 0 -96.54 6.78624 null null null O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C VSGTWMOZGFNRPM-RSWUNGFYSA-N 79464 InChI=1S/C22H32O4/c1-12-9-15-16-6-8-22(26,13(2)23)21(16,4)11-18(25)19(15)20(3)7-5-14(24)10-17(12)20/h10,12,15-16,18-19,25-26H,5-9,11H2,1-4H3/t12-,15-,16-,18-,19+,20-,21-,22-/m0/s1 C14939 cpd10637 MNXM34428 2,3-Dihydro-2-(4-hydroxyphenyl)-5,6,7,8-tetramethoxy-4H-1- benzopyran-4-one 2,3-Dihydro-2-(4-hydroxyphenyl)-5,6,7,8-tetramethoxy-4H-1- benzopyran-4-one C19H20O7 360 ModelSEED 0 1 0 null 0 -134.17 3.0425 null null null COc1c2O[CH](CC(=O)c2c(c(c1OC)OC)OC)c1ccc(cc1)O LLAJMCLDOPZLSR-UHFFFAOYSA-N 79465 InChI=1S/C19H20O7/c1-22-15-14-12(21)9-13(10-5-7-11(20)8-6-10)26-16(14)18(24-3)19(25-4)17(15)23-2/h5-8,13,20H,9H2,1-4H3 C14940 cpd10638 MNXM34642 2-(2,4,5-Trimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4- one 2-(2,4,5-Trimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4- one C22H24O9 432 ModelSEED 0 1 0 null 0 -163.41 4.25266 null null null COc1cc(OC)c(cc1c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OC)OC GQZBZQRNQGILGI-UHFFFAOYSA-N 79466 InChI=1S/C22H24O9/c1-24-13-10-16(26-3)15(25-2)8-11(13)14-9-12(23)17-18(27-4)20(28-5)22(30-7)21(29-6)19(17)31-14/h8-10H,1-7H3 C14942 cpd10639 MNXM34644 2-(2,5-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one 2-(2,5-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one C21H22O8 402 ModelSEED 0 1 0 null 0 -138.58 3.79446 null null null COc1ccc(c(c1)c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OC)OC FJNLODZIVSPGBA-UHFFFAOYSA-N 79467 InChI=1S/C21H22O8/c1-23-11-7-8-14(24-2)12(9-11)15-10-13(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-15/h7-10H,1-6H3 C14943 cpd10640 MNXM34659 2-(3,5-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one 2-(3,5-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one C21H22O8 402 ModelSEED 0 1 0 null 0 -138.58 3.79446 null null null COc1cc(OC)cc(c1)c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OC ADBLJUDPXDJMMK-UHFFFAOYSA-N 79468 InChI=1S/C21H22O8/c1-23-12-7-11(8-13(9-12)24-2)15-10-14(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-15/h7-10H,1-6H3 C14944 cpd10641 MNXM36584 3-Methoxy-16-methyl-estra-2,5(10)-diene-16beta,17beta-diol 3-Methoxy-16-methyl-estra-2,5(10)-diene-16beta,17beta-diol C20H30O3 318 ModelSEED 0 1 0 null 0 -25.41 4.64589 null null null COC1=CCC2=C(C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@]([C@@H]2O)(C)O)C JDNSLVADAHWSEE-NADOGSGZSA-N 79469 InChI=1S/C20H30O3/c1-19-9-8-15-14-7-5-13(23-3)10-12(14)4-6-16(15)17(19)11-20(2,22)18(19)21/h5,15-18,21-22H,4,6-11H2,1-3H3/t15-,16-,17+,18-,19+,20+/m1/s1 C14945 cpd10642 MNXM32753 1-Dehydro-15alpha-hydroxytestololactone 1-Dehydro-15alpha-hydroxytestololactone C19H24O4 316 ModelSEED 0 1 0 null 0 -90.16 6.80603 null null null O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H](O)CC(=O)O2)C)C YHUCLCNBFMFJFZ-VHBIRMJSSA-N 79470 InChI=1S/C19H24O4/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)17(13)15(21)10-16(22)23-19/h5,7,9,13-15,17,21H,3-4,6,8,10H2,1-2H3/t13-,14+,15+,17-,18+,19+/m1/s1 C14946 cpd10643 MNXM33635 17-Propylestra-1,3,5(10)-triene-3,17beta-diol diacetate 17-Propylestra-1,3,5(10)-triene-3,17beta-diol diacetate C25H34O4 398 ModelSEED 0 1 0 null 0 -96.52 4.43866 null null null CCC[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC(=O)C)OC(=O)C LQDKHUPZQHCHDD-VAFBSOEGSA-N 79471 InChI=1S/C25H34O4/c1-5-12-25(29-17(3)27)14-11-23-22-8-6-18-15-19(28-16(2)26)7-9-20(18)21(22)10-13-24(23,25)4/h7,9,15,21-23H,5-6,8,10-14H2,1-4H3/t21-,22-,23+,24+,25+/m1/s1 C14947 cpd10644 MNXM34677 2-(4-Ethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one 2-(4-Ethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one C21H22O7 386 ModelSEED 0 1 0 null 0 -112.13 3.36324 null null null CCOc1ccc(cc1)c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OC UULUTYMORLDHPL-UHFFFAOYSA-N 79472 InChI=1S/C21H22O7/c1-6-27-13-9-7-12(8-10-13)15-11-14(22)16-17(23-2)19(24-3)21(26-5)20(25-4)18(16)28-15/h7-11H,6H2,1-5H3 C14948 cpd10645 MNXM36257 3-[(2,6-Dichlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one 3-[(2,6-Dichlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one C20H11Cl2NO2 367 ModelSEED 0 1 0 null 0 40.48 4.62889 null null null Clc1cccc(c1/C=N/c1ccc2c(c1)oc(=O)c1c2cccc1)Cl VVHLUWPBNLMWJB-FOKLQQMPSA-N 79473 InChI=1S/C20H11Cl2NO2/c21-17-6-3-7-18(22)16(17)11-23-12-8-9-14-13-4-1-2-5-15(13)20(24)25-19(14)10-12/h1-11H/b23-11+ C14949 cpd10646 MNXM36256 3-[(2,4-Dichlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one 3-[(2,4-Dichlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one C20H11Cl2NO2 367 ModelSEED 0 1 0 null 0 40.48 4.62889 null null null Clc1ccc(c(c1)Cl)/C=N/c1ccc2c(c1)oc(=O)c1c2cccc1 LHPIPCCMOMTVQL-FOKLQQMPSA-N 79474 InChI=1S/C20H11Cl2NO2/c21-13-6-5-12(18(22)9-13)11-23-14-7-8-16-15-3-1-2-4-17(15)20(24)25-19(16)10-14/h1-11H/b23-11+ C14950 cpd10647 MNXM36258 3-[(2-Chlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one 3-[(2-Chlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one C20H12ClNO2 333 ModelSEED 0 1 0 null 0 45.84 4.54203 null null null Clc1ccccc1/C=N/c1ccc2c(c1)oc(=O)c1c2cccc1 ZKALLZGPPRUEMZ-WSDLNYQXSA-N 79475 InChI=1S/C20H12ClNO2/c21-18-8-4-1-5-13(18)12-22-14-9-10-16-15-6-2-3-7-17(15)20(23)24-19(16)11-14/h1-12H/b22-12+ C14951 cpd10648 MNXM36326 3-Amino-6H-dibenzo[b,d]pyran-6-one 3-Amino-6H-dibenzo[b,d]pyran-6-one C13H9NO2 211 ModelSEED 0 1 0 null 0 -1.97 2.78706 null null null Nc1ccc2c(c1)oc(=O)c1c2cccc1 YQQVBNFLJJKBGW-UHFFFAOYSA-N 79476 InChI=1S/C13H9NO2/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)16-12(10)7-8/h1-7H,14H2 C14952 cpd10649 MNXM34654 2-(3,4,5-Trimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4- one 2-(3,4,5-Trimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4- one C22H24O9 432 ModelSEED 0 1 0 null 0 -163.41 4.25266 null null null COc1c(OC)cc(cc1OC)c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OC UAELIRBOLQZEAT-UHFFFAOYSA-N 79477 InChI=1S/C22H24O9/c1-24-14-8-11(9-15(25-2)17(14)26-3)13-10-12(23)16-18(27-4)20(28-5)22(30-7)21(29-6)19(16)31-13/h8-10H,1-7H3 C14953 cpd10650 MNXM33624 17-Methylandrosta-4,6-diene-3beta,17beta-diol 3-acetate 17-Methylandrosta-4,6-diene-3beta,17beta-diol 3-acetate C22H32O3 344 ModelSEED 0 1 0 null 0 -63.03 6.83598 null null null CC(=O)O[C@H]1CC[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C CGBFTMGKAPXWPF-YRCTWBNTSA-N 79478 InChI=1S/C22H32O3/c1-14(23)25-16-7-10-20(2)15(13-16)5-6-17-18(20)8-11-21(3)19(17)9-12-22(21,4)24/h5-6,13,16-19,24H,7-12H2,1-4H3/t16-,17+,18-,19-,20-,21-,22-/m0/s1 C14954 cpd10651 MNXM33662 17beta-(Acetylthio)estra-1,3,5(10)-trien-3-ol acetate 17beta-(Acetylthio)estra-1,3,5(10)-trien-3-ol acetate C22H28O3S 372 ModelSEED 0 1 0 null 0 -54.07 4.44009 null null null CC(=O)S[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC(=O)C RVOGPLZAOZWWPL-AANPDWTMSA-N 79479 InChI=1S/C22H28O3S/c1-13(23)25-16-5-7-17-15(12-16)4-6-19-18(17)10-11-22(3)20(19)8-9-21(22)26-14(2)24/h5,7,12,18-21H,4,6,8-11H2,1-3H3/t18-,19-,20+,21+,22+/m1/s1 C14955 cpd10652 MNXM36920 2alpha-Methylandrosterone 2alpha-Methylandrosterone C20H32O2 304 ModelSEED 0 1 0 null 0 -44.81 7.12266 null null null O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@H]1C)C)CC[C@]1([C@H]3CCC1=O)C FDGQIVOIHOIMNK-URBDGJAYSA-N 79480 InChI=1S/C20H32O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-17,21H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,17+,19+,20+/m1/s1 C14956 cpd10653 MNXM36952 3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one 3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one C21H29ClO3 364 ModelSEED 0 1 0 null 0 -60.61 6.86644 null null null CC(=O)O[C@H]1CCC2=C3CC[C@]4([C@H]([C@@H]3C[C@H]([C@@]2(C1)C)Cl)CCC4=O)C CLXNUVCBDCPVIW-DROYVCBLSA-N 79481 InChI=1S/C21H29ClO3/c1-12(23)25-13-4-5-16-14-8-9-20(2)17(6-7-19(20)24)15(14)10-18(22)21(16,3)11-13/h13,15,17-18H,4-11H2,1-3H3/t13-,15+,17-,18+,20-,21+/m0/s1 C14957 cpd10654 MNXM33648 17a-Aza-D-homoandrost-5-en-3beta-ol 17a-Aza-D-homoandrost-5-en-3beta-ol C19H31NO 289 ModelSEED 0 1 0 null 0 16.02 6.95699 null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC[NH2+]2)C)C1)C GWLZIXUQGCRFNW-QSMSVPEVSA-O 79482 InChI=1S/C19H31NO/c1-18-9-7-14(21)12-13(18)5-6-15-16(18)8-10-19(2)17(15)4-3-11-20-19/h5,14-17,20-21H,3-4,6-12H2,1-2H3/p+1/t14-,15+,16-,17-,18-,19-/m0/s1 C14958 cpd10655 MNXM52606 Estra-1,3,5(10),16-tetraen-3-ol benzoate Estra-1,3,5(10),16-tetraen-3-ol benzoate C25H26O2 358 ModelSEED 0 1 0 null 0 23.11 4.4626 null null null O=C(c1ccccc1)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2)C KHAIFVOAJPIDQL-AHCIIZGASA-N 79483 InChI=1S/C25H26O2/c1-25-14-5-8-23(25)22-11-9-18-16-19(10-12-20(18)21(22)13-15-25)27-24(26)17-6-3-2-4-7-17/h2-7,10,12,14,16,21-23H,8-9,11,13,15H2,1H3/t21-,22-,23+,25+/m1/s1 C14959 cpd10656 MNXM34015 1alpha,5alpha-Dimercaptoandrostane-3alpha,17beta-diol 1alpha,5alpha-Dimercaptoandrostane-3alpha,17beta-diol C19H32O2S2 356 ModelSEED 0 1 0 null 0 -55.698 9.70274 null null null O[C@@H]1C[C@H](S)[C@]2([C@@](C1)(S)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C KIBKUPGGOWPDIJ-WEGHJKGXSA-N 79484 InChI=1S/C19H32O2S2/c1-17-7-6-14-12(13(17)3-4-15(17)21)5-8-19(23)10-11(20)9-16(22)18(14,19)2/h11-16,20-23H,3-10H2,1-2H3/t11-,12+,13+,14+,15+,16+,17+,18+,19-/m1/s1 C14960 cpd10657 MNXM36964 3beta-Hydroxy-16beta-(hydroxymethyl)-5alpha-androstan-17-one 3beta-Hydroxy-16beta-(hydroxymethyl)-5alpha-androstan-17-one C20H32O3 320 ModelSEED 0 1 0 null 0 -81.04 7.12238 null null null OC[C@H]1C[C@@H]2[C@](C1=O)(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O KQHKUOHLCRQQSG-CZUADDKVSA-N 79485 InChI=1S/C20H32O3/c1-19-7-5-14(22)10-13(19)3-4-15-16(19)6-8-20(2)17(15)9-12(11-21)18(20)23/h12-17,21-22H,3-11H2,1-2H3/t12-,13+,14+,15-,16+,17+,19+,20+/m1/s1 C14961 cpd10658 MNXM33608 17-Hydroxy-5alpha,17alpha-pregn-1-en-3-one 17-Hydroxy-5alpha,17alpha-pregn-1-en-3-one C21H32O2 316 ModelSEED 0 1 0 null 0 -33.51 7.0863 null null null CC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C=CC(=O)C2 WPYJZLXFDIBWTK-JJFNZWTKSA-N 79486 InChI=1S/C21H32O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h7,10,14,16-18,23H,4-6,8-9,11-13H2,1-3H3/t14-,16+,17-,18-,19-,20-,21-/m0/s1 C14962 cpd10659 MNXM34765 2-[4-(Acetyloxy)phenyl]-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one 2-[4-(Acetyloxy)phenyl]-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one C21H20O8 400 ModelSEED 0 1 0 null 0 -165.85 3.15968 null null null COc1c(OC)c2oc(cc(=O)c2c(c1OC)OC)c1ccc(cc1)OC(=O)C GPKHJXVBFIQGKO-UHFFFAOYSA-N 79487 InChI=1S/C21H20O8/c1-11(22)28-13-8-6-12(7-9-13)15-10-14(23)16-17(24-2)19(25-3)21(27-5)20(26-4)18(16)29-15/h6-10H,1-5H3 C14963 cpd10660 MNXM33177 11alpha-Hydroxy-12alpha-methyl-pregn-4-ene-3,20-dione 11alpha-Hydroxy-12alpha-methyl-pregn-4-ene-3,20-dione C22H32O3 344 ModelSEED 0 1 0 null 0 -57.37 6.78693 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@H](O)[C@H](C)[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C JLOPYNSMWUXMEO-FJKSHLSCSA-N 79488 InChI=1S/C22H32O3/c1-12-20(25)19-16(18-8-7-17(13(2)23)22(12,18)4)6-5-14-11-15(24)9-10-21(14,19)3/h11-12,16-20,25H,5-10H2,1-4H3/t12-,16-,17+,18-,19+,20+,21-,22+/m0/s1 C14964 cpd10661 MNXM63222 N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)methanesulfonamide N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)methanesulfonamide C14H11NO4S 289 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1oc2cc(ccc2c2c1cccc2)NS(=O)(=O)C QCUCGCOGDWOQNC-UHFFFAOYSA-N 79489 InChI=1S/C14H11NO4S/c1-20(17,18)15-9-6-7-11-10-4-2-3-5-12(10)14(16)19-13(11)8-9/h2-8,15H,1H3 C14965 cpd10662 MNXM33665 17beta-[Bis(2-hydroxyethyl)amino]androst-5-en-3beta-ol 17beta-[Bis(2-hydroxyethyl)amino]androst-5-en-3beta-ol C23H40NO3 378 ModelSEED 1 1 0 null 0 -49.52 6.98847 null null null OCC[NH+]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)CCO IEQZBQLFRAVFHT-FQJIPJFPSA-O 79490 InChI=1S/C23H39NO3/c1-22-9-7-17(27)15-16(22)3-4-18-19-5-6-21(24(11-13-25)12-14-26)23(19,2)10-8-20(18)22/h3,17-21,25-27H,4-15H2,1-2H3/p+1/t17-,18-,19-,20-,21-,22-,23-/m0/s1 C14966 cpd10663 MNXM32663 1-[2-Bromo-1-(4-chlorophenyl)ethenyl]-2-chlorobenzene 1-[2-Bromo-1-(4-chlorophenyl)ethenyl]-2-chlorobenzene C14H9BrCl2 327 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Br/C=C(\c1ccccc1Cl)/c1ccc(cc1)Cl QCCRPLPTELVLHD-LCYFTJDESA-N 79491 InChI=1S/C14H9BrCl2/c15-9-13(10-5-7-11(16)8-6-10)12-3-1-2-4-14(12)17/h1-9H/b13-9- C14967 cpd10664 MNXM36161 3-(2,4-Cyclopentadien-1-ylidene)pregn-4-en-20-one 3-(2,4-Cyclopentadien-1-ylidene)pregn-4-en-20-one C26H34O 362 ModelSEED 0 1 0 null 0 54.07 7.24907 null null null CC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C/C(=C\3/C=CC=C3)/CC[C@]12C GNDKEWBKRBOJSG-FBQZJRKBSA-N 79492 InChI=1S/C26H34O/c1-17(27)22-10-11-23-21-9-8-20-16-19(18-6-4-5-7-18)12-14-25(20,2)24(21)13-15-26(22,23)3/h4-7,16,21-24H,8-15H2,1-3H3/t21-,22+,23-,24-,25-,26+/m0/s1 C14968 cpd10665 MNXM34433 4',6-Dihydroxy-5,7-dimethoxyflavanone 4',6-Dihydroxy-5,7-dimethoxyflavanone C17H16O6 316 ModelSEED 0 1 0 null 0 -123.99 2.50362 null null null COc1cc2O[CH](CC(=O)c2c(c1O)OC)c1ccc(cc1)O MWHNXEIHKZWYAX-UHFFFAOYSA-N 79493 InChI=1S/C17H16O6/c1-21-14-8-13-15(17(22-2)16(14)20)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-6,8,12,18,20H,7H2,1-2H3 C14969 cpd10666 MNXM35812 2alpha-(Hydroxymethyl)-5alpha-androstane-3beta,17beta-diol 2alpha-(Hydroxymethyl)-5alpha-androstane-3beta,17beta-diol C20H34O3 322 ModelSEED 0 1 0 null 0 -87.6 7.13832 null null null OC[C@@H]1C[C@@]2(C)[C@H](C[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C GMNUCAFZYMWGOG-GABTWMSCSA-N 79494 InChI=1S/C20H34O3/c1-19-8-7-16-14(15(19)5-6-18(19)23)4-3-13-9-17(22)12(11-21)10-20(13,16)2/h12-18,21-23H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17+,18-,19-,20-/m0/s1 C14970 cpd10667 MNXM63219 N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)-2,2,2-trifluoroacetamide N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)-2,2,2-trifluoroacetamide C15H8F3NO3 307 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(C(F)(F)F)Nc1ccc2c(c1)oc(=O)c1c2cccc1 PJDQXNCTFJWTFY-UHFFFAOYSA-N 79495 InChI=1S/C15H8F3NO3/c16-15(17,18)14(21)19-8-5-6-10-9-3-1-2-4-11(9)13(20)22-12(10)7-8/h1-7H,(H,19,21) C14971 cpd10668 MNXM36412 Adopron Adopron C18H22O 254 ModelSEED 0 1 0 null 0 22.5 4.32809 null null null O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cccc2 LGHBWDKMGOIZKH-CBZIJGRNSA-N 79496 InChI=1S/C18H22O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h2-5,14-16H,6-11H2,1H3/t14-,15-,16+,18+/m1/s1 C14972 cpd10669 MNXM33717 S-(17beta-Hydroxy-3-oxoandrost-4-en-7alpha-yl)propanethioate S-(17beta-Hydroxy-3-oxoandrost-4-en-7alpha-yl)propanethioate C22H32O3S 376 ModelSEED 0 1 0 null 0 -56.29 6.87786 null null null CCC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@@H]([C@@]1(C)CC2)O)C HONIPOFOKOETAA-MUVPWNSGSA-N 79497 InChI=1S/C22H32O3S/c1-4-19(25)26-17-12-13-11-14(23)7-9-21(13,2)16-8-10-22(3)15(20(16)17)5-6-18(22)24/h11,15-18,20,24H,4-10,12H2,1-3H3/t15-,16-,17+,18-,20-,21-,22-/m0/s1 C14973 cpd10670 MNXM36585 3-Methoxy-16-methylestra-1,3,5(10)-triene-16beta,17beta-diol 17-acetate 3-Methoxy-16-methylestra-1,3,5(10)-triene-16beta,17beta-diol 17-acetate C22H30O4 358 ModelSEED 0 1 0 null 0 -87.5 4.32371 null null null COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@]([C@@H]2OC(=O)C)(C)O)C AQYZEWWPIBKYCF-BTOHRNCKSA-N 79498 InChI=1S/C22H30O4/c1-13(23)26-20-21(2)10-9-17-16-8-6-15(25-4)11-14(16)5-7-18(17)19(21)12-22(20,3)24/h6,8,11,17-20,24H,5,7,9-10,12H2,1-4H3/t17-,18-,19+,20-,21+,22+/m1/s1 C14974 cpd10671 MNXM48526 D-Homo-17a-oxa-5alpha-androstan-3beta-ol D-Homo-17a-oxa-5alpha-androstan-3beta-ol C19H32O2 292 ModelSEED 0 1 0 null 0 -46.14 7.31147 null null null O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCCO2)C)C VNPJDUYJTSUJJA-JUKXBMAYSA-N 79499 InChI=1S/C19H32O2/c1-18-9-7-14(20)12-13(18)5-6-15-16(18)8-10-19(2)17(15)4-3-11-21-19/h13-17,20H,3-12H2,1-2H3/t13-,14-,15+,16-,17-,18-,19-/m0/s1 C14975 cpd10672 MNXM36894 3alpha,21-Dihydroxy-D-homo-5beta-pregn-17a(20)-en-11-one 3alpha,21-Dihydroxy-D-homo-5beta-pregn-17a(20)-en-11-one C22H34O3 346 ModelSEED 0 1 0 null 0 -37.8 7.50091 null null null OC/C=C/1\CCC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O JTOOMWOXUKJUIP-YMISHOMTSA-N 79500 InChI=1S/C22H34O3/c1-21-10-8-16(24)12-15(21)6-7-17-18-5-3-4-14(9-11-23)22(18,2)13-19(25)20(17)21/h9,15-18,20,23-24H,3-8,10-13H2,1-2H3/b14-9+/t15-,16-,17+,18+,20-,21+,22-/m1/s1 C14976 cpd10673 MNXM35811 2alpha-(Hydroxymethyl)-17-methyl-5alpha-androstane-3beta,17beta-diol 2alpha-(Hydroxymethyl)-17-methyl-5alpha-androstane-3beta,17beta-diol C21H36O3 336 ModelSEED 0 1 0 null 0 -88.92 7.1385 null null null OC[C@@H]1C[C@@]2(C)[C@H](C[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C FJEQNAVGFPKKSD-KWHXHVTNSA-N 79501 InChI=1S/C21H36O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h13-18,22-24H,4-12H2,1-3H3/t13-,14-,15+,16-,17-,18+,19-,20-,21-/m0/s1 C14977 cpd10674 MNXM33692 17beta-Hydroxy-2alpha-(methoxymethyl)-5alpha-androstan-3-one 17beta-Hydroxy-2alpha-(methoxymethyl)-5alpha-androstan-3-one C21H34O3 334 ModelSEED 0 1 0 null 0 -66.39 7.13488 null null null COC[C@@H]1C[C@@]2(C)[C@H](CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C TXOICHCTMJMZFA-NSFMUAGPSA-N 79502 InChI=1S/C21H34O3/c1-20-9-8-17-15(16(20)6-7-19(20)23)5-4-14-10-18(22)13(12-24-3)11-21(14,17)2/h13-17,19,23H,4-12H2,1-3H3/t13-,14-,15-,16-,17-,19-,20-,21-/m0/s1 C14978 cpd10675 MNXM36958 3beta-Cyclopentyl-5alpha-androstan-17beta-ol 3beta-Cyclopentyl-5alpha-androstan-17beta-ol C24H40O 344 ModelSEED 0 1 0 null 0 9.68 7.56485 null null null O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)C1CCCC1 RBCMLWGBXWRMNN-OPKHLUCYSA-N 79503 InChI=1S/C24H40O/c1-23-13-11-17(16-5-3-4-6-16)15-18(23)7-8-19-20-9-10-22(25)24(20,2)14-12-21(19)23/h16-22,25H,3-15H2,1-2H3/t17-,18-,19-,20-,21-,22-,23-,24-/m0/s1 C14979 cpd10676 MNXM33577 16beta-Methyl-D-homo-17a-oxa-5alpha-androstane-3,17-dione 16beta-Methyl-D-homo-17a-oxa-5alpha-androstane-3,17-dione C20H30O3 318 ModelSEED 0 1 0 null 0 -79.15 7.15513 null null null O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H](C(=O)O2)C)C)C AXSURGHMUQGRLH-WTRLJETISA-N 79504 InChI=1S/C20H30O3/c1-12-10-17-15-5-4-13-11-14(21)6-8-19(13,2)16(15)7-9-20(17,3)23-18(12)22/h12-13,15-17H,4-11H2,1-3H3/t12-,13-,15+,16-,17-,19-,20-/m0/s1 C14980 cpd10677 MNXM36960 3beta-Fluoro-5beta-pregnan-20-one 3beta-Fluoro-5beta-pregnan-20-one C21H33FO 320 ModelSEED 0 1 0 null 0 10000000 10000000 null null null F[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C QJXBAUPOZIECOH-GRWISUQFSA-N 79505 InChI=1S/C21H33FO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12H2,1-3H3/t14-,15+,16+,17-,18+,19+,20+,21-/m1/s1 C14981 cpd10678 MNXM38990 6beta,17-Dimethyl-5alpha-androstane-3beta,17beta-diol 6beta,17-Dimethyl-5alpha-androstane-3beta,17beta-diol C21H36O2 320 ModelSEED 0 1 0 null 0 -52.69 7.13822 null null null O[C@H]1CC[C@]2([C@H](C1)[C@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C JGPUZUZZOULXJW-AVFZXLMHSA-N 79506 InChI=1S/C21H36O2/c1-13-11-15-16(19(2)8-5-14(22)12-18(13)19)6-9-20(3)17(15)7-10-21(20,4)23/h13-18,22-23H,5-12H2,1-4H3/t13-,14+,15-,16+,17+,18-,19-,20+,21+/m1/s1 C14982 cpd10679 MNXM38999 6beta-Hydroxy-D-homo-17a-oxaandrost-4-ene-3,17-dione 6beta-Hydroxy-D-homo-17a-oxaandrost-4-ene-3,17-dione C19H26O4 318 ModelSEED 0 1 0 null 0 -99.17 6.8503 null null null O=C1CC[C@]2(C(=C1)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)O2)C)C IBKDBFFTYVJTSO-HKMWUTPMSA-N 79507 InChI=1S/C19H26O4/c1-18-7-5-11(20)9-15(18)16(21)10-12-13(18)6-8-19(2)14(12)3-4-17(22)23-19/h9,12-14,16,21H,3-8,10H2,1-2H3/t12-,13+,14+,16-,18-,19+/m1/s1 C14983 cpd10680 MNXM33607 17-Hydroxy-3-oxo-19-nor-5beta,17alpha-pregnane-21-carboxylic acid, gamma-lactone 17-Hydroxy-3-oxo-19-nor-5beta,17alpha-pregnane-21-carboxylic acid, gamma-lactone C21H30O3 330 ModelSEED 0 1 0 null 0 -64.55 7.74553 null null null O=C1CC[C@H]2[C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]12CCC(=O)O1)C JSXFOYUNEYPEME-PEPVMSLBSA-N 79508 InChI=1S/C21H30O3/c1-20-9-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(20)7-10-21(20)11-8-19(23)24-21/h13,15-18H,2-12H2,1H3/t13-,15+,16-,17-,18+,20+,21-/m1/s1 C14984 cpd10681 MNXM38699 6-Hydroxy-4',5,7-trimethoxyflavone 6-Hydroxy-4',5,7-trimethoxyflavone C18H16O6 328 ModelSEED 0 1 0 null 0 -103.57 2.75133 null null null COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2OC)O)OC XYHIVQHSXGOAQP-UHFFFAOYSA-N 79509 InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)13-8-12(19)16-14(24-13)9-15(22-2)17(20)18(16)23-3/h4-9,20H,1-3H3 C14985 cpd10682 MNXM34683 4'-Hydroxy-5,6,7-trimethoxyflavone 4'-Hydroxy-5,6,7-trimethoxyflavone C18H16O6 328 ModelSEED 0 1 0 null 0 -103.57 2.75133 null null null COc1cc2oc(cc(=O)c2c(c1OC)OC)c1ccc(cc1)O PJRWXHDCKWSIRU-UHFFFAOYSA-N 79510 InChI=1S/C18H16O6/c1-21-15-9-14-16(18(23-3)17(15)22-2)12(20)8-13(24-14)10-4-6-11(19)7-5-10/h4-9,19H,1-3H3 C14986 cpd10683 MNXM34444 2,3-Dihydroxycyclopentaneundecanoic acid 2,3-Dihydroxycyclopentaneundecanoic acid C16H29O4 285 ModelSEED -1 1 0 null 0 -129.02 1.22908 null null null [O-]C(=O)CCCCCCCCCC[CH]1CC[CH]([CH]1O)O NHWAOBNJSBDJAL-UHFFFAOYSA-M 79511 InChI=1S/C16H30O4/c17-14-12-11-13(16(14)20)9-7-5-3-1-2-4-6-8-10-15(18)19/h13-14,16-17,20H,1-12H2,(H,18,19)/p-1 C14987 cpd10684 MNXM37664 4-Nitroestradiol 4-Nitroestradiol C18H22NO4 316 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2N(=O)=O)[O-] OMZSNIQSXZEIKB-ZHIYBZGJSA-M 79512 InChI=1S/C18H23NO4/c1-18-9-8-11-10-4-6-15(20)17(19(22)23)13(10)3-2-12(11)14(18)5-7-16(18)21/h4,6,11-12,14,16,20-21H,2-3,5,7-9H2,1H3/p-1/t11-,12-,14+,16+,18+/m1/s1 C14988 cpd10685 MNXM48033 Cyclic-3,20-bis(1,2-ethanediyl acetal)-11alpha-(acetyloxy)-5alpha,6alpha-epoxypregnane-3,20-dione Cyclic-3,20-bis(1,2-ethanediyl acetal)-11alpha-(acetyloxy)-5alpha,6alpha-epoxypregnane-3,20-dione C27H40O7 476 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)O[C@@H]1C[C@@]2(C)[C@H]([C@H]3[C@H]1[C@@]1(C)CCC4(C[C@@]51[C@H](C3)O5)OCCO4)CC[C@@H]2C1(C)OCCO1 RIHYEPXTXIUQGL-IMCUMJJXSA-N 79513 InChI=1S/C27H40O7/c1-16(28)33-19-14-23(2)18(5-6-20(23)25(4)29-9-10-30-25)17-13-21-27(34-21)15-26(31-11-12-32-26)8-7-24(27,3)22(17)19/h17-22H,5-15H2,1-4H3/t17-,18-,19+,20-,21-,22+,23-,24+,27-/m0/s1 C14990 cpd10686 MNXM36944 3beta,21-Dihydroxy-4,4,14-trimethyl-5alpha-pregn-8-en-20-one 3beta,21-Dihydroxy-4,4,14-trimethyl-5alpha-pregn-8-en-20-one C24H38O3 374 ModelSEED 0 1 0 null 0 -61.41 9.54352 null null null OCC(=O)[C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C KUZAKLLYYNJTRA-CEGYNPMNSA-N 79514 InChI=1S/C24H38O3/c1-21(2)19-7-6-16-15(22(19,3)11-10-20(21)27)8-12-24(5)17(18(26)14-25)9-13-23(16,24)4/h17,19-20,25,27H,6-14H2,1-5H3/t17-,19+,20+,22-,23+,24-/m1/s1 C14991 cpd10687 MNXM36219 3-(Acetyloxy)-9-mercaptoandrosta-3,5-diene-11,17-dione 3-(Acetyloxy)-9-mercaptoandrosta-3,5-diene-11,17-dione C21H26O4S 374 ModelSEED 0 1 0 null 0 -94.084 9.47239 null null null CC(=O)OC1=CC2=CC[C@@H]3[C@]([C@]2(CC1)C)(S)C(=O)C[C@]1([C@H]3CCC1=O)C AQIYOMKPFQCODB-NHUSPQTBSA-N 79515 InChI=1S/C21H26O4S/c1-12(22)25-14-8-9-20(3)13(10-14)4-5-16-15-6-7-17(23)19(15,2)11-18(24)21(16,20)26/h4,10,15-16,26H,5-9,11H2,1-3H3/t15-,16-,19-,20-,21-/m0/s1 C14992 cpd10688 MNXM36586 3-Methoxy-16-octylestra-1,3,5(10)-triene-16beta,17beta-diol 3-Methoxy-16-octylestra-1,3,5(10)-triene-16beta,17beta-diol C27H42O3 414 ModelSEED 0 1 0 null 0 -38.71 4.34265 null null null CCCCCCCC[C@]1(O)C[C@@H]2[C@]([C@H]1O)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC OPESDBSJPSZDIT-PJZCFIFPSA-N 79517 InChI=1S/C27H42O3/c1-4-5-6-7-8-9-15-27(29)18-24-23-12-10-19-17-20(30-3)11-13-21(19)22(23)14-16-26(24,2)25(27)28/h11,13,17,22-25,28-29H,4-10,12,14-16,18H2,1-3H3/t22-,23-,24+,25-,26+,27+/m1/s1 C14994 cpd10689 MNXM36583 3-Methoxy-16-ethylestra-1,3,5(10)-triene-16beta,17beta-diol 3-Methoxy-16-ethylestra-1,3,5(10)-triene-16beta,17beta-diol C21H30O3 330 ModelSEED 0 1 0 null 0 -48.43 4.29984 null null null CC[C@]1(O)C[C@@H]2[C@]([C@H]1O)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC MIAWQCWOHVVLMH-YQPXSLGVSA-N 79518 InChI=1S/C21H30O3/c1-4-21(23)12-18-17-7-5-13-11-14(24-3)6-8-15(13)16(17)9-10-20(18,2)19(21)22/h6,8,11,16-19,22-23H,4-5,7,9-10,12H2,1-3H3/t16-,17-,18+,19-,20+,21+/m1/s1 C14995 cpd10690 MNXM33230 12-(2,3-Dihydroxycyclopentyl)-2-dodecanone 12-(2,3-Dihydroxycyclopentyl)-2-dodecanone C17H32O3 284 ModelSEED 0 1 0 null 0 -77.97 1.24202 null null null CC(=O)CCCCCCCCCC[CH]1CC[CH]([CH]1O)O VOFBBQZXUQXUQN-UHFFFAOYSA-N 79519 InChI=1S/C17H32O3/c1-14(18)10-8-6-4-2-3-5-7-9-11-15-12-13-16(19)17(15)20/h15-17,19-20H,2-13H2,1H3 C14996 cpd10691 MNXM34434 6-Hydroxy-4',5,7-trimethoxyflavanone 6-Hydroxy-4',5,7-trimethoxyflavanone C18H18O6 330 ModelSEED 0 1 0 null 0 -109.34 2.66688 null null null COc1ccc(cc1)[CH]1CC(=O)c2c(O1)cc(c(c2OC)O)OC JEEVVZXYEKPPCC-UHFFFAOYSA-N 79520 InChI=1S/C18H18O6/c1-21-11-6-4-10(5-7-11)13-8-12(19)16-14(24-13)9-15(22-2)17(20)18(16)23-3/h4-7,9,13,20H,8H2,1-3H3 C14997 cpd10692 MNXM33661 17beta-(1H-Imidazol-4-yl)androst-5-en-3beta-ol 17beta-(1H-Imidazol-4-yl)androst-5-en-3beta-ol C22H32N2O 340 ModelSEED 0 1 0 null 0 48.52 6.98301 null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2c2nc[nH]c2)C)C1)C BBUJYEQSYYZBDG-SPHVDITISA-N 79521 InChI=1S/C22H32N2O/c1-21-9-7-15(25)11-14(21)3-4-16-17-5-6-19(20-12-23-13-24-20)22(17,2)10-8-18(16)21/h3,12-13,15-19,25H,4-11H2,1-2H3,(H,23,24)/t15-,16-,17-,18-,19+,21-,22-/m0/s1 C14998 cpd10693 MNXM33055 10-Hydroxyestra-1,4-dien-3-one acetate 10-Hydroxyestra-1,4-dien-3-one acetate C20H26O3 314 ModelSEED 0 1 0 null 0 -51.44 6.87622 null null null CC(=O)O[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C GFPFWODQGPZXMQ-VYJAJWGXSA-N 79522 InChI=1S/C20H26O3/c1-13(21)23-20-11-7-15(22)12-14(20)5-6-16-17-4-3-9-19(17,2)10-8-18(16)20/h7,11-12,16-18H,3-6,8-10H2,1-2H3/t16-,17-,18-,19-,20+/m0/s1 C14999 cpd10694 MNXM33663 17beta-(Benzoyloxy)-B-norandrost-4-en-3-one 17beta-(Benzoyloxy)-B-norandrost-4-en-3-one C25H30O3 378 ModelSEED 0 1 0 null 0 -31.92 6.87345 null null null O=C1CC[C@]2(C(=C1)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)c1ccccc1)C)C CMGONSOWZSKMAU-BKWLFHPQSA-N 79523 InChI=1S/C25H30O3/c1-24-12-10-18(26)14-17(24)15-19-20-8-9-22(25(20,2)13-11-21(19)24)28-23(27)16-6-4-3-5-7-16/h3-7,14,19-22H,8-13,15H2,1-2H3/t19-,20-,21-,22-,24-,25-/m0/s1 C15000 cpd10695 MNXM36951 3beta-(Acetyloxy)-5alpha-androst-16-ene-16-carboxaldehyde 3beta-(Acetyloxy)-5alpha-androst-16-ene-16-carboxaldehyde C22H32O3 344 ModelSEED 0 1 0 null 0 -65.14 7.13938 null null null O=CC1=C[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)OC(=O)C)C IZJWIBVOSGOTPV-MZLYOWLHSA-N 79524 InChI=1S/C22H32O3/c1-14(24)25-17-6-9-22(3)16(11-17)4-5-18-19(22)7-8-21(2)12-15(13-23)10-20(18)21/h12-13,16-20H,4-11H2,1-3H3/t16-,17-,18+,19-,20-,21+,22-/m0/s1 C15001 cpd10696 MNXM33163 11alpha,15alpha-Dihydroxypregn-4-ene-3,20-dione 11alpha,15alpha-Dihydroxypregn-4-ene-3,20-dione C21H30O4 346 ModelSEED 0 1 0 null 0 -95.22 6.78431 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1[C@@H](O)C[C@@H]2C(=O)C)C)C BXGCPPYCSCLHER-LBZTYHDASA-N 79525 InChI=1S/C21H30O4/c1-11(22)15-9-16(24)18-14-5-4-12-8-13(23)6-7-20(12,2)19(14)17(25)10-21(15,18)3/h8,14-19,24-25H,4-7,9-10H2,1-3H3/t14-,15+,16-,17+,18+,19+,20-,21+/m0/s1 C15002 cpd10697 MNXM33604 17-Hydroxy-19-nor-17alpha-pregn-5(10)-en-3-one 17-Hydroxy-19-nor-17alpha-pregn-5(10)-en-3-one C20H30O2 302 ModelSEED 0 1 0 null 0 -4.18 4.80547 null null null CC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C1CCC(=O)C2 FWRAUZJFURIEHP-SLHNCBLASA-N 79526 InChI=1S/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h16-18,22H,3-12H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1 C15003 cpd10698 MNXM33572 16beta-Chlorotestosterone 16beta-Chlorotestosterone C19H27ClO2 322 ModelSEED 0 1 0 null 0 -33.53 6.84158 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]([C@@H]2O)Cl)C)C HSXDXEKWMMAMHT-KYQPOWKGSA-N 79527 InChI=1S/C19H27ClO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h9,13-17,22H,3-8,10H2,1-2H3/t13-,14+,15+,16+,17+,18+,19+/m1/s1 C15004 cpd10699 MNXM37336 4-Aminoestra-1,3,5(10)-triene-3,17beta-diol 4-Aminoestra-1,3,5(10)-triene-3,17beta-diol C18H25NO2 287 ModelSEED 0 1 0 null 0 -19.48 4.36082 null null null O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2N)O DIDANTCTDBQPRP-ZHIYBZGJSA-N 79528 InChI=1S/C18H25NO2/c1-18-9-8-11-10-4-6-15(20)17(19)13(10)3-2-12(11)14(18)5-7-16(18)21/h4,6,11-12,14,16,20-21H,2-3,5,7-9,19H2,1H3/t11-,12-,14+,16+,18+/m1/s1 C15005 cpd10700 MNXM34878 2-Aminoestradiol 2-Aminoestradiol C18H25NO2 287 ModelSEED 0 1 0 null 0 -19.48 4.36082 null null null O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cc(N)c(c2)O YGXXBXKYOPKULI-XSSYPUMDSA-N 79529 InChI=1S/C18H25NO2/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(20)15(19)9-13(10)11/h8-9,11-12,14,17,20-21H,2-7,19H2,1H3/t11-,12+,14-,17-,18-/m0/s1 C15006 cpd10701 MNXM35343 2-Nitroestradiol 2-Nitroestradiol C18H22NO4 316 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cc(N(=O)=O)c(c2)[O-] GWIXIEVQSOLTQI-XSSYPUMDSA-M 79530 InChI=1S/C18H23NO4/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(20)15(19(22)23)9-13(10)11/h8-9,11-12,14,17,20-21H,2-7H2,1H3/p-1/t11-,12+,14-,17-,18-/m0/s1 C15007 cpd10702 MNXM32030 1,2,3,4,4a,9,10,10a-Octahydro-6-hydroxy-7-isopropyl-1,4a-dimethyl-1- phenanthrenemethanol 1,2,3,4,4a,9,10,10a-Octahydro-6-hydroxy-7-isopropyl-1,4a-dimethyl-1- phenanthrenemethanol C20H30O2 302 ModelSEED 0 1 0 null 0 -31.82 3.70411 null null null OCC1(C)CCCC2([CH]1CCc1c2cc(c(c1)C(C)C)O)C ZSMYLYMVTJVQIR-UHFFFAOYSA-N 79531 InChI=1S/C20H30O2/c1-13(2)15-10-14-6-7-18-19(3,12-21)8-5-9-20(18,4)16(14)11-17(15)22/h10-11,13,18,21-22H,5-9,12H2,1-4H3 C15008 cpd10703 MNXM33722 17beta-Hydroxyandrost-4-ene-3,11-dione propionate 17beta-Hydroxyandrost-4-ene-3,11-dione propionate C22H30O4 358 ModelSEED 0 1 0 null 0 -94.1 6.8405 null null null CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C HHOPZZNLTLSBAF-LBYDKSIMSA-N 79532 InChI=1S/C22H30O4/c1-4-19(25)26-18-8-7-16-15-6-5-13-11-14(23)9-10-21(13,2)20(15)17(24)12-22(16,18)3/h11,15-16,18,20H,4-10,12H2,1-3H3/t15-,16-,18-,20+,21-,22-/m0/s1 C15009 cpd10704 MNXM33573 16beta-Chloroandrost-4-ene-3,17-dione 16beta-Chloroandrost-4-ene-3,17-dione C19H25ClO2 320 ModelSEED 0 1 0 null 0 -26.97 6.84888 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H](C2=O)Cl)C)C KZGAWCNISQUJCJ-HKQXQEGQSA-N 79533 InChI=1S/C19H25ClO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h9,13-16H,3-8,10H2,1-2H3/t13-,14+,15+,16+,18+,19+/m1/s1 C15010 cpd10705 MNXM33197 11beta,17beta-Dihydroxy-6alpha,17-dimethylandrost-4-en-3-one 11beta,17beta-Dihydroxy-6alpha,17-dimethylandrost-4-en-3-one C21H32O3 332 ModelSEED 0 1 0 null 0 -68.14 6.78386 null null null O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(C)O)C)C LZRQDFQQYIQZLG-YEYOAGGMSA-N 79534 InChI=1S/C21H32O3/c1-12-9-14-15-6-8-21(4,24)20(15,3)11-17(23)18(14)19(2)7-5-13(22)10-16(12)19/h10,12,14-15,17-18,23-24H,5-9,11H2,1-4H3/t12-,14-,15-,17-,18+,19-,20-,21-/m0/s1 C15011 cpd10706 MNXM33683 17beta-Hydroxy-2,17-dimethyl-5alpha-androst-1-en-3-one 17beta-Hydroxy-2,17-dimethyl-5alpha-androst-1-en-3-one C21H32O2 316 ModelSEED 0 1 0 null 0 -35.54 7.0827 null null null O=C1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C=C1C)C)CC[C@]1([C@H]3CC[C@]1(C)O)C TVTSDURKYARCML-IYRCEVNGSA-N 79535 InChI=1S/C21H32O2/c1-13-12-19(2)14(11-18(13)22)5-6-15-16(19)7-9-20(3)17(15)8-10-21(20,4)23/h12,14-17,23H,5-11H2,1-4H3/t14-,15+,16-,17-,19-,20-,21-/m0/s1 C15012 cpd10707 MNXM36949 3beta-(1-Pyrrolidinyl)-5alpha-pregnane-11,20-dione 3beta-(1-Pyrrolidinyl)-5alpha-pregnane-11,20-dione C25H39NO2 385 ModelSEED 0 1 0 null 0 3.11 7.484 null null null O=C1C[C@@]2(C)[C@H]([C@H]3[C@H]1[C@@]1(C)CC[C@@H](C[C@@H]1CC3)[NH+]1CCCC1)CC[C@@H]2C(=O)C JYBLPRVSUYUPPM-USQBOPSSSA-O 79536 InChI=1S/C25H39NO2/c1-16(27)20-8-9-21-19-7-6-17-14-18(26-12-4-5-13-26)10-11-24(17,2)23(19)22(28)15-25(20,21)3/h17-21,23H,4-15H2,1-3H3/p+1/t17-,18-,19-,20+,21-,23+,24-,25+/m0/s1 C15013 cpd10708 MNXM482492 3-(2-Propenyloxy)estra-1,3,5(10)-triene-16,17-dione 16-oxime 3-(2-Propenyloxy)estra-1,3,5(10)-triene-16,17-dione 16-oxime C21H25NO3 339 ModelSEED 0 1 0 null 0 23.11 5.76784 null null null C=CCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C/C(=N\O)/C2=O)C YEDFYMKASYROKP-BODGLHNHSA-N InChI=1S/C21H25NO3/c1-3-10-25-14-5-7-15-13(11-14)4-6-17-16(15)8-9-21(2)18(17)12-19(22-24)20(21)23/h3,5,7,11,16-18,24H,1,4,6,8-10,12H2,2H3/b22-19+/t16-,17-,18+,21+/m1/s1 C15014 cpd10709 MNXM35835 2beta,21-Dihydroxypregn-4-ene-3,20-dione 2beta,21-Dihydroxypregn-4-ene-3,20-dione C21H30O4 346 ModelSEED 0 1 0 null 0 -91.61 6.82165 null null null OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)[C@H](C[C@]12C)O KYRHFGKXGJXOGD-FOXYBHETSA-N 79538 InChI=1S/C21H30O4/c1-20-8-7-15-13(14(20)5-6-16(20)19(25)11-22)4-3-12-9-17(23)18(24)10-21(12,15)2/h9,13-16,18,22,24H,3-8,10-11H2,1-2H3/t13-,14-,15-,16+,18-,20-,21-/m0/s1 C15015 cpd10710 MNXM33827 19-Norpregna-4,17(20)-dien-3-one 19-Norpregna-4,17(20)-dien-3-one C20H28O 284 ModelSEED 0 1 0 null 0 63.06 5.33884 null null null C/C=C/1\CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12 XVMUJEVXMOHDQB-FLPRELMKSA-N 79539 InChI=1S/C20H28O/c1-3-14-5-9-19-18-7-4-13-12-15(21)6-8-16(13)17(18)10-11-20(14,19)2/h3,12,16-19H,4-11H2,1-2H3/b14-3+/t16-,17+,18+,19-,20+/m0/s1 C15016 cpd10711 MNXM33708 17beta-Hydroxy-5alpha-androst-2-ene-2-carboxaldehyde 17beta-Hydroxy-5alpha-androst-2-ene-2-carboxaldehyde C20H30O2 302 ModelSEED 0 1 0 null 0 -27.69 7.12384 null null null O=CC1=CC[C@H]2[C@@](C1)(C)[C@H]1CC[C@]3([C@H]([C@@H]1CC2)CC[C@@H]3O)C QKKCZNAIRYQRKP-WDCLZLQXSA-N 79540 InChI=1S/C20H30O2/c1-19-10-9-17-15(16(19)7-8-18(19)22)6-5-14-4-3-13(12-21)11-20(14,17)2/h3,12,14-18,22H,4-11H2,1-2H3/t14-,15+,16+,17+,18+,19+,20+/m1/s1 C15017 cpd10712 MNXM36490 2-Nitroestrone 2-Nitroestrone C18H20NO4 314 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cc(N(=O)=O)c(c2)[O-] CXYPVKBFRMXQDI-JPVZDGGYSA-M 79541 InChI=1S/C18H21NO4/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(20)15(19(22)23)9-13(10)11/h8-9,11-12,14,20H,2-7H2,1H3/p-1/t11-,12+,14-,18-/m0/s1 C15018 cpd10713 MNXM34429 4'-Hydroxy-5,6,7-trimethoxyflavanone 4'-Hydroxy-5,6,7-trimethoxyflavanone C18H18O6 330 ModelSEED 0 1 0 null 0 -109.34 2.66688 null null null COc1cc2O[CH](CC(=O)c2c(c1OC)OC)c1ccc(cc1)O PDGDCUUTDPJPTI-UHFFFAOYSA-N 79542 InChI=1S/C18H18O6/c1-21-15-9-14-16(18(23-3)17(15)22-2)12(20)8-13(24-14)10-4-6-11(19)7-5-10/h4-7,9,13,19H,8H2,1-3H3 C15019 cpd10714 MNXM33730 17beta-Methylestra-1,3,5(10)-trien-3-ol 17beta-Methylestra-1,3,5(10)-trien-3-ol C19H26O 270 ModelSEED 0 1 0 null 0 14.31 4.32459 null null null Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C)C SVEOBRKOIXNDIJ-DQDQBAQVSA-N 79543 InChI=1S/C19H26O/c1-12-3-8-18-17-6-4-13-11-14(20)5-7-15(13)16(17)9-10-19(12,18)2/h5,7,11-12,16-18,20H,3-4,6,8-10H2,1-2H3/t12-,16+,17+,18-,19+/m0/s1 C15020 cpd10715 MNXM37065 4,4'-(Diphenylethenylidene)bis[N,N-dimethylbenzenamine] 4,4'-(Diphenylethenylidene)bis[N,N-dimethylbenzenamine] C30H30N2 418 ModelSEED 0 1 0 null 0 176.76 4.34493 null null null CN(c1ccc(cc1)/C(=C(/c1ccccc1)\c1ccccc1)/c1ccc(cc1)N(C)C)C DRQOAICHSPZZQO-UHFFFAOYSA-N 79544 InChI=1S/C30H30N2/c1-31(2)27-19-15-25(16-20-27)30(26-17-21-28(22-18-26)32(3)4)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-22H,1-4H3 C15021 cpd10716 MNXM33167 11alpha,17beta-Dihydroxy-2alpha,17-dimethylandrost-4-en-3-one 11alpha,17beta-Dihydroxy-2alpha,17-dimethylandrost-4-en-3-one C21H32O3 332 ModelSEED 0 1 0 null 0 -68.14 6.78386 null null null O[C@@H]1C[C@@]2(C)[C@H]([C@H]3[C@H]1[C@@]1(C)C[C@@H](C)C(=O)C=C1CC3)CC[C@]2(C)O QYTBFAIVLHMSQG-RWWLUNCRSA-N 79545 InChI=1S/C21H32O3/c1-12-10-19(2)13(9-16(12)22)5-6-14-15-7-8-21(4,24)20(15,3)11-17(23)18(14)19/h9,12,14-15,17-18,23-24H,5-8,10-11H2,1-4H3/t12-,14+,15+,17-,18-,19+,20+,21+/m1/s1 C15022 cpd10717 MNXM33803 19-Chloro-3beta-hydroxyandrost-5-en-17-one acetate 19-Chloro-3beta-hydroxyandrost-5-en-17-one acetate C21H29ClO3 364 ModelSEED 0 1 0 null 0 -67.32 6.89682 null null null ClC[C@]12CC[C@@H](CC1=CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)OC(=O)C SIBJPHIFXVTUQA-JPRZGNOKSA-N 79546 InChI=1S/C21H29ClO3/c1-13(23)25-15-7-10-21(12-22)14(11-15)3-4-16-17-5-6-19(24)20(17,2)9-8-18(16)21/h3,15-18H,4-12H2,1-2H3/t15-,16-,17-,18-,20-,21+/m0/s1 C15023 cpd10718 MNXM33802 19-Chloro-17beta-hydroxyandrost-4-en-3-one 19-Chloro-17beta-hydroxyandrost-4-en-3-one C19H27ClO2 322 ModelSEED 0 1 0 null 0 -31.42 6.88664 null null null ClC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C FHHUNXIPEAHYQC-KOUJMVCDSA-N 79547 InChI=1S/C19H27ClO2/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-17,22H,2-9,11H2,1H3/t14-,15-,16-,17-,18-,19+/m0/s1 C15024 cpd10719 MNXM246 crn-D D-Carnitine C7H15NO3 161 ModelSEED 0 1 0 null 0 -65.83 1.97845 null null null O[C@H](C[N+](C)(C)C)CC(=O)[O-] PHIQHXFUZVPYII-LURJTMIESA-N HMDB62634 11060;51453 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1 C15025 crn__D D-CARNITINE cpd10720 MNXM59257 L-365260 L-365260 C24H22N4O2 398 ModelSEED 0 1 0 null 0 43.01 3.31982 null null null Cc1cccc(c1)NC(=O)N[C@@H]1N=C(c2ccccc2)c2c(N(C1=O)C)cccc2 KDFQABSFVYLGPM-QFIPXVFZSA-N 79548 InChI=1S/C24H22N4O2/c1-16-9-8-12-18(15-16)25-24(30)27-22-23(29)28(2)20-14-7-6-13-19(20)21(26-22)17-10-4-3-5-11-17/h3-15,22H,1-2H3,(H2,25,27,30)/t22-/m0/s1 C15026 cpd10721 MNXM34342 2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate 2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate C27H26O5 430 ModelSEED 0 1 0 null 0 -57.92 3.25547 null null null COc1ccc(cc1)C1=C(c2ccc(cc2)OC)C(Oc2c1ccc(c2)OC(=O)C)(C)C YKTJCZCEEMQPMI-UHFFFAOYSA-N 79549 InChI=1S/C27H26O5/c1-17(28)31-22-14-15-23-24(16-22)32-27(2,3)26(19-8-12-21(30-5)13-9-19)25(23)18-6-10-20(29-4)11-7-18/h6-16H,1-5H3 C15027 cpd10722 MNXM41293 alpha-Ethyl-alpha,beta-diphenyl-2-pyridineethanol alpha-Ethyl-alpha,beta-diphenyl-2-pyridineethanol C21H21NO 303 ModelSEED 0 1 0 null 0 79.63 2.12195 null null null CCC([CH](c1ccccn1)c1ccccc1)(c1ccccc1)O KUBRLJSAJBZZKM-UHFFFAOYSA-N 79550 InChI=1S/C21H21NO/c1-2-21(23,18-13-7-4-8-14-18)20(17-11-5-3-6-12-17)19-15-9-10-16-22-19/h3-16,20,23H,2H2,1H3 C15028 cpd10723 MNXM36143 3,6-Dimethoxy-19-norpregna-1,3,5,7,9-pentaen-20-one 3,6-Dimethoxy-19-norpregna-1,3,5,7,9-pentaen-20-one C22H26O3 338 ModelSEED 0 1 0 null 0 -26.019 4.16227 null null null COc1cc2c(c3c1cc(OC)cc3)CC[C@]1([C@H]2CC[C@@H]1C(=O)C)C JAAOEGCBXVGVLL-RZUBCFFCSA-N 79551 InChI=1S/C22H26O3/c1-13(23)19-7-8-20-17-12-21(25-4)18-11-14(24-3)5-6-15(18)16(17)9-10-22(19,20)2/h5-6,11-12,19-20H,7-10H2,1-4H3/t19-,20+,22-/m1/s1 C15029 cpd10724 MNXM36144 3,6-Dimethoxyestra-1,3,5(10),6,8-pentaene-17beta-carboxylic acid methyl ester 3,6-Dimethoxyestra-1,3,5(10),6,8-pentaene-17beta-carboxylic acid methyl ester C22H26O4 354 ModelSEED 0 1 0 null 0 -72.919 4.17974 null null null COC(=O)[C@H]1CC[C@@H]2[C@]1(C)CCc1c2cc(c2c1ccc(c2)OC)OC RJVUHVSRJUDNRA-JQVVWYNYSA-N 79552 InChI=1S/C22H26O4/c1-22-10-9-15-14-6-5-13(24-2)11-17(14)20(25-3)12-16(15)18(22)7-8-19(22)21(23)26-4/h5-6,11-12,18-19H,7-10H2,1-4H3/t18-,19+,22-/m0/s1 C15030 cpd10725 MNXM34682 Nortangeretin Nortangeretin C15H9O7 301 ModelSEED -1 1 0 null 0 -178.3 2.82337 null null null Oc1ccc(cc1)c1cc([O-])c2c(=C([O-])C(=C(C2=[O+])O)[O-])[oH+]1 SPZXXUUDYMHBSG-UHFFFAOYSA-M 79553 InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)9-5-8(17)10-11(18)12(19)13(20)14(21)15(10)22-9/h1-5,16,18-21H/p-1 C15031 cpd10726 MNXM32466 4'-Methoxy-3-morpholino-propiophenone 4'-Methoxy-3-morpholino-propiophenone C14H19NO3 249 ModelSEED 0 1 0 null 0 -21.72 1.78441 null null null COc1ccc(cc1)C(=O)CCN1CCOCC1 MARDRZQLSPCWMG-UHFFFAOYSA-N 79554 InChI=1S/C14H19NO3/c1-17-13-4-2-12(3-5-13)14(16)6-7-15-8-10-18-11-9-15/h2-5H,6-11H2,1H3 C15032 cpd10727 MNXM56949 Hydroxystenozole Hydroxystenozole C21H30N2O 326 ModelSEED 0 1 0 null 0 47.6 7.33913 null null null C[C@]12Cc3c[nH]nc3C=C1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C OIIHTRLQCQVVQC-OBQKJFGGSA-N 79555 InChI=1S/C21H30N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h10,12,15-17,24H,4-9,11H2,1-3H3,(H,22,23)/t15-,16+,17+,19+,20+,21+/m1/s1 C15033 cpd10728 MNXM33564 16alpha-Hydroxycorticosterone 16alpha-Hydroxycorticosterone C21H30O5 362 ModelSEED 0 1 0 null 0 -131.45 6.78635 null null null OCC(=O)[C@H]1[C@H](O)C[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C WPZNCXVXQMWZQE-FDNLDUMUSA-N 79556 InChI=1S/C21H30O5/c1-20-6-5-12(23)7-11(20)3-4-13-14-8-15(24)19(17(26)10-22)21(14,2)9-16(25)18(13)20/h7,13-16,18-19,22,24-25H,3-6,8-10H2,1-2H3/t13-,14-,15+,16-,18+,19+,20-,21-/m0/s1 C15034 cpd10729 MNXM33690 17beta-Hydroxy-2alpha-(hydroxymethyl)-5alpha-androstan-3-one 17beta-Hydroxy-2alpha-(hydroxymethyl)-5alpha-androstan-3-one C20H32O3 320 ModelSEED 0 1 0 null 0 -81.04 7.12238 null null null OC[C@@H]1C[C@@]2(C)[C@H](CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C OKOKLFXLKDXQOK-VDBAHQDGSA-N 79557 InChI=1S/C20H32O3/c1-19-8-7-16-14(15(19)5-6-18(19)23)4-3-13-9-17(22)12(11-21)10-20(13,16)2/h12-16,18,21,23H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-,20-/m0/s1 C15035 cpd10730 MNXM35828 2alpha-Methyl-5alpha-androstane-3,17-dione 2alpha-Methyl-5alpha-androstane-3,17-dione C20H30O2 302 ModelSEED 0 1 0 null 0 -38.25 7.12968 null null null C[C@@H]1C[C@@]2(C)[C@H](CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C RVSSFXUENQNQJK-ROGQGFJNSA-N 79558 InChI=1S/C20H30O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-16H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,19+,20+/m1/s1 C15036 cpd10731 MNXM4070 Oplophorus luciferin Oplophorus luciferin C26H21N3O3 423 ModelSEED 0 1 0 null 0 64.15 3.22958 null null null Oc1ccc(cc1)Cc1nc2n(c1=O)cc([nH]c2Cc1ccccc1)c1ccc(cc1)O YHIPILPTUVMWQT-UHFFFAOYSA-N 2311 InChI=1S/C26H21N3O3/c30-20-10-6-18(7-11-20)15-23-26(32)29-16-24(19-8-12-21(31)13-9-19)27-22(25(29)28-23)14-17-4-2-1-3-5-17/h1-13,16,27,30-31H,14-15H2 C15037 OPLOPHORUS-LUCIFERIN cpd10732 MNXM4072 Oxidized Oplophorus luciferin Oxidized Oplophorus luciferin C25H21N3O3 411 ModelSEED 0 1 0 null 0 36.83 3.0098 null null null Oc1ccc(cc1)CC(=O)Nc1ncc(nc1Cc1ccccc1)c1ccc(cc1)O CJIIERPDFZUYPI-UHFFFAOYSA-N 41487;37849;41481 InChI=1S/C25H21N3O3/c29-20-10-6-18(7-11-20)15-24(31)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(30)13-9-19/h1-13,16,29-30H,14-15H2,(H,26,28,31) C15038 OXIDIZED-OPLOPHORUS-LUCIFERIN cpd10733 MNXM36240 3-(m-Aminophenyl)-2-(p-methoxyphenyl)acrylonitrile 3-(m-Aminophenyl)-2-(p-methoxyphenyl)acrylonitrile C16H14N2O 250 ModelSEED 0 1 0 null 0 70.79 5.31789 null null null N#C/C(=C\c1cccc(c1)N)/c1ccc(cc1)OC RYWLHRBANKUJLH-NTEUORMPSA-N 79559 InChI=1S/C16H14N2O/c1-19-16-7-5-13(6-8-16)14(11-17)9-12-3-2-4-15(18)10-12/h2-10H,18H2,1H3/b14-9+ C15039 cpd10734 MNXM55797 GYKI 52466 GYKI 52466 C17H15N3O2 293 ModelSEED 0 1 0 null 0 23.27 3.81079 null null null Nc1ccc(cc1)C1=NN=C(Cc2c1cc1OCOc1c2)C LFBZZHVSGAHQPP-UHFFFAOYSA-N 79560 InChI=1S/C17H15N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8H,6,9,18H2,1H3 C15040 cpd10735 MNXM33622 17-Methylandrost-5-ene-3beta,11beta,17beta-triol 17-Methylandrost-5-ene-3beta,11beta,17beta-triol C20H32O3 320 ModelSEED 0 1 0 null 0 -71.16 6.83134 null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2[C@@H](O)C[C@]2([C@H]3CC[C@]2(C)O)C)C1)C GKKUXCSIYRLCSI-AGVUXJGHSA-N 79561 InChI=1S/C20H32O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h4,13-17,21-23H,5-11H2,1-3H3/t13-,14-,15-,16-,17+,18-,19-,20-/m0/s1 C15041 cpd10736 MNXM37183 4-(2-Pyrazinylethenyl)phenol 4-(2-Pyrazinylethenyl)phenol C12H10N2O 198 ModelSEED 0 1 0 null 0 51.55 1.99855 null null null Oc1ccc(cc1)/C=C/c1cnccn1 KDLWVYJOFARPRV-DAFODLJHSA-N 79562 InChI=1S/C12H10N2O/c15-12-5-2-10(3-6-12)1-4-11-9-13-7-8-14-11/h1-9,15H/b4-1+ C15042 cpd10737 MNXM34756 2-[2-(4-Pyridinyl)-1-butenyl]phenol 2-[2-(4-Pyridinyl)-1-butenyl]phenol C15H15NO 225 ModelSEED 0 1 0 null 0 56.71 1.90072 null null null CC/C(=C\c1ccccc1O)/c1ccncc1 BHNJIESAHPLLFU-VAWYXSNFSA-N 79563 InChI=1S/C15H15NO/c1-2-12(13-7-9-16-10-8-13)11-14-5-3-4-6-15(14)17/h3-11,17H,2H2,1H3/b12-11+ C15043 cpd10738 MNXM34447 2,3-Dimethoxy-[2-(4-Pyridinyl)-1-butenyl]phenol 2,3-Dimethoxy-[2-(4-Pyridinyl)-1-butenyl]phenol C17H19NO2 269 ModelSEED 0 1 0 null 0 46.53 2.16944 null null null CC/C(=C\c1cccc(c1OC)OC)/c1ccncc1 YXWFEYDSRHCXBA-OUKQBFOZSA-N 79564 InChI=1S/C17H19NO2/c1-4-13(14-8-10-18-11-9-14)12-15-6-5-7-16(19-2)17(15)20-3/h5-12H,4H2,1-3H3/b13-12+ C15044 cpd10739 MNXM37378 4-Chloro-[2-(4-Pyridinyl)-1-butenyl]phenol 4-Chloro-[2-(4-Pyridinyl)-1-butenyl]phenol C15H14ClN 243 ModelSEED 0 1 0 null 0 90.83 1.94292 null null null CC/C(=C\c1ccc(cc1)Cl)/c1ccncc1 AOAIMWZHKDELLZ-ACCUITESSA-N 79565 InChI=1S/C15H14ClN/c1-2-13(14-7-9-17-10-8-14)11-12-3-5-15(16)6-4-12/h3-11H,2H2,1H3/b13-11+ C15045 cpd10740 MNXM77997 Pregna-5,16,20-triene-3beta,20-diol diacetate Pregna-5,16,20-triene-3beta,20-diol diacetate C25H34O4 398 ModelSEED 0 1 0 null 0 -75.01 6.91521 null null null CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2C(=C)OC(=O)C)C)C1)C WVWYUFYNHHQVFI-ABVATSDPSA-N 79566 InChI=1S/C25H34O4/c1-15(28-16(2)26)21-8-9-22-20-7-6-18-14-19(29-17(3)27)10-12-24(18,4)23(20)11-13-25(21,22)5/h6,8,19-20,22-23H,1,7,9-14H2,2-5H3/t19-,20-,22-,23-,24-,25+/m0/s1 C15046 cpd10741 MNXM33092 11,17-Dimethyl-5alpha-androstane-11beta,17beta-diol 11,17-Dimethyl-5alpha-androstane-11beta,17beta-diol C21H36O2 320 ModelSEED 0 1 0 null 0 -52.02 7.23422 null null null C[C@]1(O)C[C@@]2(C)[C@H]([C@H]3[C@H]1[C@@]1(C)CCCC[C@@H]1CC3)CC[C@]2(C)O AUJYFVLNTWWEIM-NDUYDNQLSA-N 79567 InChI=1S/C21H36O2/c1-18-11-6-5-7-14(18)8-9-15-16-10-12-21(4,23)19(16,2)13-20(3,22)17(15)18/h14-17,22-23H,5-13H2,1-4H3/t14-,15+,16+,17+,18+,19+,20+,21+/m1/s1 C15047 cpd10742 MNXM39061 7-(Acetyloxy)-3-(3-pyridinyl)-2H-1-benzopyran-2-one 7-(Acetyloxy)-3-(3-pyridinyl)-2H-1-benzopyran-2-one C16H11NO4 281 ModelSEED 0 1 0 null 0 -57.94 2.53672 null null null CC(=O)Oc1ccc2c(c1)oc(=O)c(c2)c1cccnc1 XUCYZNVGWPYGKD-UHFFFAOYSA-N 79568 InChI=1S/C16H11NO4/c1-10(18)20-13-5-4-11-7-14(12-3-2-6-17-9-12)16(19)21-15(11)8-13/h2-9H,1H3 C15048 cpd10743 MNXM30547 2-Butyl-3-(4-hydroxybenzoyl)benzofuran 2-Butyl-3-(4-hydroxybenzoyl)benzofuran C19H18O3 294 ModelSEED 0 1 0 null 0 -20.06 2.22908 null null null CCCCc1oc2c(c1C(=O)c1ccc(cc1)O)cccc2 ZHGKQUXXASLVQQ-UHFFFAOYSA-N 79569 InChI=1S/C19H18O3/c1-2-3-7-17-18(15-6-4-5-8-16(15)22-17)19(21)13-9-11-14(20)12-10-13/h4-6,8-12,20H,2-3,7H2,1H3 C15049 cpd10744 MNXM34349 4-Ethyl-3-(p-hydroxyphenyl)-2,2-dimethyl-2H-1-benzopyran-7-ol diacetate 4-Ethyl-3-(p-hydroxyphenyl)-2,2-dimethyl-2H-1-benzopyran-7-ol diacetate C23H24O5 380 ModelSEED 0 1 0 null 0 -114 2.56458 null null null CCC1=C(c2ccc(cc2)OC(=O)C)C(Oc2c1ccc(c2)OC(=O)C)(C)C MYPFOICOYSUJOZ-UHFFFAOYSA-N 79570 InChI=1S/C23H24O5/c1-6-19-20-12-11-18(27-15(3)25)13-21(20)28-23(4,5)22(19)16-7-9-17(10-8-16)26-14(2)24/h7-13H,6H2,1-5H3 C15050 cpd10745 MNXM39109 7-Hydroxy-3-(4-methoxyphenyl)-4-propylcoumarin 7-Hydroxy-3-(4-methoxyphenyl)-4-propylcoumarin C19H18O4 310 ModelSEED 0 1 0 null 0 -58.65 2.34684 null null null CCCc1c(c2ccc(cc2)OC)c(=O)oc2c1ccc(c2)O FEMYLSRAIUUCNB-UHFFFAOYSA-N 79571 InChI=1S/C19H18O4/c1-3-4-16-15-10-7-13(20)11-17(15)23-19(21)18(16)12-5-8-14(22-2)9-6-12/h5-11,20H,3-4H2,1-2H3 C15051 cpd10746 MNXM39108 7-Hydroxy-3-(4-methoxyphenyl)-4-methylcoumarin 7-Hydroxy-3-(4-methoxyphenyl)-4-methylcoumarin C17H14O4 282 ModelSEED 0 1 0 null 0 -61.89 2.34026 null null null COc1ccc(cc1)c1c(=O)oc2c(c1C)ccc(c2)O MJQHCKOMFMGCQG-UHFFFAOYSA-N 79572 InChI=1S/C17H14O4/c1-10-14-8-5-12(18)9-15(14)21-17(19)16(10)11-3-6-13(20-2)7-4-11/h3-9,18H,1-2H3 C15052 cpd10747 MNXM34348 2,2-Dimethyl-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-7-ol acetate 2,2-Dimethyl-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-7-ol acetate C23H26O4 366 ModelSEED 0 1 0 null 0 -60.28 2.49647 null null null CCCC1=C(c2ccc(cc2)OC)C(Oc2c1ccc(c2)OC(=O)C)(C)C NSETTWBXUXKUOF-UHFFFAOYSA-N 79573 InChI=1S/C23H26O4/c1-6-7-20-19-13-12-18(26-15(2)24)14-21(19)27-23(3,4)22(20)16-8-10-17(25-5)11-9-16/h8-14H,6-7H2,1-5H3 C15053 cpd10748 MNXM34343 2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol 2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol C20H22O3 310 ModelSEED 0 1 0 null 0 -24.45 2.43724 null null null CCC1=C(c2ccc(cc2)OC)C(Oc2c1ccc(c2)O)(C)C YHXWLHMIDZAYPE-UHFFFAOYSA-N 79574 InChI=1S/C20H22O3/c1-5-16-17-11-8-14(21)12-18(17)23-20(2,3)19(16)13-6-9-15(22-4)10-7-13/h6-12,21H,5H2,1-4H3 C15054 cpd10749 MNXM34344 2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol acetate 2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol acetate C22H24O4 352 ModelSEED 0 1 0 null 0 -61.9 2.49184 null null null CCC1=C(c2ccc(cc2)OC)C(Oc2c1ccc(c2)OC(=O)C)(C)C HZTLJZSOMGPVTM-UHFFFAOYSA-N 79575 InChI=1S/C22H24O4/c1-6-18-19-12-11-17(25-14(2)23)13-20(19)26-22(3,4)21(18)15-7-9-16(24-5)10-8-15/h7-13H,6H2,1-5H3 C15055 cpd10750 MNXM34332 2,2,4-Trimethyl-3-(4-fluorophenyl)-2H-1-benzopyran-7-ol acetate 2,2,4-Trimethyl-3-(4-fluorophenyl)-2H-1-benzopyran-7-ol acetate C20H19FO3 326 ModelSEED 0 1 0 null 0 -79.67 2.74149 null null null CC(=O)Oc1ccc2c(c1)OC(C(=C2C)c1ccc(cc1)F)(C)C HAPOCDJXLNLUQM-UHFFFAOYSA-N 79576 InChI=1S/C20H19FO3/c1-12-17-10-9-16(23-13(2)22)11-18(17)24-20(3,4)19(12)14-5-7-15(21)8-6-14/h5-11H,1-4H3 C15056 cpd10751 MNXM36429 3-Ethoxyandrosta-3,5-dien-17beta-ol propanoate 3-Ethoxyandrosta-3,5-dien-17beta-ol propanoate C24H36O3 372 ModelSEED 0 1 0 null 0 -42.24 6.87245 null null null CCOC1=CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]1([C@H]3CC[C@@H]1OC(=O)CC)C NULCEDVSYYAIBD-CGRIZKAYSA-N 79577 InChI=1S/C24H36O3/c1-5-22(25)27-21-10-9-19-18-8-7-16-15-17(26-6-2)11-13-23(16,3)20(18)12-14-24(19,21)4/h7,15,18-21H,5-6,8-14H2,1-4H3/t18-,19-,20-,21-,23-,24-/m0/s1 C15057 cpd10752 MNXM35830 2alpha-Methyl-5alpha-androstane-3beta,17beta-diol 2alpha-Methyl-5alpha-androstane-3beta,17beta-diol C20H34O2 306 ModelSEED 0 1 0 null 0 -51.37 7.13638 null null null C[C@@H]1C[C@@]2(C)[C@H](C[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C GKHMLMUXODLNKN-CWXOLEPKSA-N 79578 InChI=1S/C20H34O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-18,21-22H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,17-,18+,19+,20+/m1/s1 C15058 cpd10753 MNXM34333 2,2,4-Trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate 2,2,4-Trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate C21H22O4 338 ModelSEED 0 1 0 null 0 -63.52 2.49029 null null null COc1ccc(cc1)C1=C(C)c2ccc(cc2OC1(C)C)OC(=O)C FBKRESBGJGGEEA-UHFFFAOYSA-N 79579 InChI=1S/C21H22O4/c1-13-18-11-10-17(24-14(2)22)12-19(18)25-21(3,4)20(13)15-6-8-16(23-5)9-7-15/h6-12H,1-5H3 C15059 cpd10754 MNXM39131 7-Methoxy-2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran 7-Methoxy-2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran C20H22O3 310 ModelSEED 0 1 0 null 0 -11.42 2.55399 null null null COc1ccc(cc1)C1=C(C)c2ccc(cc2OC1(C)C)OC PNVONQDZKVXBHJ-UHFFFAOYSA-N 79580 InChI=1S/C20H22O3/c1-13-17-11-10-16(22-5)12-18(17)23-20(2,3)19(13)14-6-8-15(21-4)9-7-14/h6-12H,1-5H3 C15060 cpd10755 MNXM34337 2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate 2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate C27H34O4 422 ModelSEED 0 1 0 null 0 -53.8 2.5454 null null null CCCCC1(CCCC)Oc2cc(ccc2C(=C1c1ccc(cc1)OC)C)OC(=O)C CETLNFWQTHLCEA-UHFFFAOYSA-N 79581 InChI=1S/C27H34O4/c1-6-8-16-27(17-9-7-2)26(21-10-12-22(29-5)13-11-21)19(3)24-15-14-23(30-20(4)28)18-25(24)31-27/h10-15,18H,6-9,16-17H2,1-5H3 C15061 cpd10756 MNXM33696 17beta-Hydroxy-3-methoxyestra-1,3,5(10)-triene-17-carbonitrile 17beta-Hydroxy-3-methoxyestra-1,3,5(10)-triene-17-carbonitrile C20H25NO2 311 ModelSEED 0 1 0 null 0 2.94 6.57391 null null null N#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC JLKBXDGMZFCRPY-SWBPCFCJSA-N 79582 InChI=1S/C20H25NO2/c1-19-9-7-16-15-6-4-14(23-2)11-13(15)3-5-17(16)18(19)8-10-20(19,22)12-21/h4,6,11,16-18,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20-/m1/s1 C15062 cpd10757 MNXM36598 3-Methoxy-D-homoestra-1,3,5(10),8,14-pentaen-17abeta-ol 3-Methoxy-D-homoestra-1,3,5(10),8,14-pentaen-17abeta-ol C20H24O2 296 ModelSEED 0 1 0 null 0 32.23 4.61952 null null null COc1ccc2c(c1)CCC1=C2CC[C@]2(C1=CCC[C@@H]2O)C GCSVNNSSUFCOCR-PMACEKPBSA-N 79583 InChI=1S/C20H24O2/c1-20-11-10-16-15-9-7-14(22-2)12-13(15)6-8-17(16)18(20)4-3-5-19(20)21/h4,7,9,12,19,21H,3,5-6,8,10-11H2,1-2H3/t19-,20-/m0/s1 C15063 cpd10758 MNXM33664 17beta-(Hydroxymethyl)androst-4-en-3-one acetate 17beta-(Hydroxymethyl)androst-4-en-3-one acetate C22H32O3 344 ModelSEED 0 1 0 null 0 -60.82 6.88852 null null null CC(=O)OC[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C BZOKWUURHSTMML-UFMPMKONSA-N 79584 InChI=1S/C22H32O3/c1-14(23)25-13-16-5-7-19-18-6-4-15-12-17(24)8-10-21(15,2)20(18)9-11-22(16,19)3/h12,16,18-20H,4-11,13H2,1-3H3/t16-,18+,19+,20+,21+,22-/m1/s1 C15064 cpd10759 MNXM39567 9-Fluoro-11beta-hydroxy-A-norpregn-3(5)-ene-2,20-dione 9-Fluoro-11beta-hydroxy-A-norpregn-3(5)-ene-2,20-dione C20H27FO3 334 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C=C2[C@@](C1)(C)[C@@]1(F)[C@@H](O)C[C@]3([C@H]([C@@H]1CC2)CC[C@@H]3C(=O)C)C MCAHIIQBOBRLHG-KWQGSUNZSA-N 79585 InChI=1S/C20H27FO3/c1-11(22)14-6-7-15-16-5-4-12-8-13(23)9-19(12,3)20(16,21)17(24)10-18(14,15)2/h8,14-17,24H,4-7,9-10H2,1-3H3/t14-,15+,16+,17+,18-,19+,20+/m1/s1 C15065 cpd10760 MNXM40909 alpha,alpha'-Diethyl-4,4'-bis(2-propynyloxy)stilbene alpha,alpha'-Diethyl-4,4'-bis(2-propynyloxy)stilbene C24H24O2 344 ModelSEED 0 1 0 null 0 246.38 10.7897 null null null CC/C(=C(\c1ccc(cc1)OCC#C)/CC)/c1ccc(cc1)OCC#C LCTYVHULSYWGNJ-WCWDXBQESA-N 79586 InChI=1S/C24H24O2/c1-5-17-25-21-13-9-19(10-14-21)23(7-3)24(8-4)20-11-15-22(16-12-20)26-18-6-2/h1-2,9-16H,7-8,17-18H2,3-4H3/b24-23+ C15066 cpd10761 MNXM37379 4-Chloro-alpha-[4-[2-(diethylamino)ethoxy]phenyl]-alpha- phenylbenzeneethanol 4-Chloro-alpha-[4-[2-(diethylamino)ethoxy]phenyl]-alpha- phenylbenzeneethanol C26H31ClNO2 424 ModelSEED 1 1 0 null 0 50.18 2.81342 null null null CC[NH+](CCOc1ccc(cc1)C(c1ccccc1)(Cc1ccc(cc1)Cl)O)CC JGLROVOJKXIJKB-UHFFFAOYSA-O 79587 InChI=1S/C26H30ClNO2/c1-3-28(4-2)18-19-30-25-16-12-23(13-17-25)26(29,22-8-6-5-7-9-22)20-21-10-14-24(27)15-11-21/h5-17,29H,3-4,18-20H2,1-2H3/p+1 C15067 cpd10762 MNXM33703 17beta-Hydroxy-4-oxa-5alpha-androst-1-en-3-one acetate 17beta-Hydroxy-4-oxa-5alpha-androst-1-en-3-one acetate C20H28O4 332 ModelSEED 0 1 0 null 0 -115.34 7.06975 null null null CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C=CC(=O)O2 NJHXENDODLZLSB-SHUFMVBLSA-N 79588 InChI=1S/C20H28O4/c1-12(21)23-16-7-5-14-13-4-6-17-20(3,11-9-18(22)24-17)15(13)8-10-19(14,16)2/h9,11,13-17H,4-8,10H2,1-3H3/t13-,14-,15-,16-,17+,19-,20+/m0/s1 C15068 cpd10763 MNXM37064 4,4'-(Butane-1,1-diyl)diphenol 4,4'-(Butane-1,1-diyl)diphenol C16H18O2 242 ModelSEED 0 1 0 null 0 -11.09 1.72848 null null null CCC[CH](c1ccc(cc1)O)c1ccc(cc1)O GXDIDDARPBFKNG-UHFFFAOYSA-N 79589 InChI=1S/C16H18O2/c1-2-3-16(12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,16-18H,2-3H2,1H3 C15069 cpd10764 MNXM33676 17beta-Hydroxy-1,17-dimethylestr-5(10)-en-3-one 17beta-Hydroxy-1,17-dimethylestr-5(10)-en-3-one C20H30O2 302 ModelSEED 0 1 0 null 0 -7.79 4.70677 null null null O=C1C[CH](C)C2=C(C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C LNILKVZKBQKVRH-HCHYHSJESA-N 79590 InChI=1S/C20H30O2/c1-12-10-14(21)11-13-4-5-15-16(18(12)13)6-8-19(2)17(15)7-9-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t12?,15-,16+,17+,19+,20+/m1/s1 C15070 cpd10765 MNXM38997 6beta-Fluoro-5alpha-hydroxypregnane-3,20-dione 6beta-Fluoro-5alpha-hydroxypregnane-3,20-dione C21H31FO3 350 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2([C@@](C1)(O)[C@H](F)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C QGTYZUYXCSOOSC-RENSIRAGSA-N 79591 InChI=1S/C21H31FO3/c1-12(23)15-4-5-16-14-10-18(22)21(25)11-13(24)6-9-20(21,3)17(14)7-8-19(15,16)2/h14-18,25H,4-11H2,1-3H3/t14-,15+,16-,17-,18+,19+,20+,21-/m0/s1 C15071 cpd10766 MNXM38992 6beta,19-Epoxy-17beta-hydroxyandrost-4-en-3-one 6beta,19-Epoxy-17beta-hydroxyandrost-4-en-3-one C19H26O3 302 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]23C(=C1)[C@H](OC2)C[C@@H]1[C@@H]3CC[C@]2([C@H]1CC[C@@H]2O)C JGXKJMMMNKXSBZ-DTQPDNRZSA-N 79592 InChI=1S/C19H26O3/c1-18-6-5-14-12(13(18)2-3-17(18)21)9-16-15-8-11(20)4-7-19(14,15)10-22-16/h8,12-14,16-17,21H,2-7,9-10H2,1H3/t12-,13-,14-,16+,17-,18-,19-/m0/s1 C15072 cpd10767 MNXM33652 17alpha-Chloroethynylestradiol 17alpha-Chloroethynylestradiol C20H23ClO2 330 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O RGENIWJSHAAOMP-SWBPCFCJSA-N 79593 InChI=1S/C20H23ClO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5,12,16-18,22-23H,2,4,6-9H2,1H3/t16-,17-,18+,19+,20-/m1/s1 C15073 cpd10768 MNXM33561 16alpha-Fluoro-17alpha-hydroxyandrost-4-en-3-one 16alpha-Fluoro-17alpha-hydroxyandrost-4-en-3-one C19H27FO2 306 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@H]2O)F)C)C WTVJTKJVHNWXNR-IAMXYGRLSA-N 79594 InChI=1S/C19H27FO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h9,13-17,22H,3-8,10H2,1-2H3/t13-,14+,15+,16-,17-,18+,19+/m1/s1 C15074 cpd10769 MNXM36441 3-Fluoro-1-(4-hydroxyphenyl)-1-propanone 3-Fluoro-1-(4-hydroxyphenyl)-1-propanone C9H9FO2 168 ModelSEED 0 1 0 null 0 10000000 10000000 null null null FCCC(=O)c1ccc(cc1)O LDIFLNKCBMJTKX-UHFFFAOYSA-N 79595 InChI=1S/C9H9FO2/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4,11H,5-6H2 C15075 cpd10770 MNXM36197 5,6,7,4'-Tetramethoxyisoflavone 5,6,7,4'-Tetramethoxyisoflavone C19H18O6 342 ModelSEED 0 1 0 null 0 -88.92 2.96688 null null null COc1ccc(cc1)c1coc2c(c1=O)c(OC)c(c(c2)OC)OC OVIIKCVNNUKDMQ-UHFFFAOYSA-N 79596 InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)13-10-25-14-9-15(22-2)18(23-3)19(24-4)16(14)17(13)20/h5-10H,1-4H3 C15076 cpd10771 MNXM32980 3-(Phenylsulfonyl)acrylophenone 3-(Phenylsulfonyl)acrylophenone C15H12O3S 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(c1ccccc1)/C=C/S(=O)(=O)c1ccccc1 KPWYLVJFIPLFCW-VAWYXSNFSA-N 73960 InChI=1S/C15H12O3S/c16-15(13-7-3-1-4-8-13)11-12-19(17,18)14-9-5-2-6-10-14/h1-12H/b12-11+ C15077 cpd10772 MNXM36607 3-Methoxyestra-1,3,5(10)-trien-16-oximino-17-one 3-Methoxyestra-1,3,5(10)-trien-16-oximino-17-one C19H23NO3 313 ModelSEED 0 1 0 null 0 -1.83 5.75673 null null null O/N=C/1\C[C@@H]2[C@](C1=O)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC CZHINTJOYWQKED-JQQXAHOJSA-N 79597 InChI=1S/C19H23NO3/c1-19-8-7-14-13-6-4-12(23-2)9-11(13)3-5-15(14)16(19)10-17(20-22)18(19)21/h4,6,9,14-16,22H,3,5,7-8,10H2,1-2H3/b20-17+/t14-,15-,16+,19+/m1/s1 C15078 cpd10773 MNXM39568 9-Fluoro-11beta-hydroxypregna-4,16-diene-3,20-dione 9-Fluoro-11beta-hydroxypregna-4,16-diene-3,20-dione C21H27FO3 346 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1CC=C2C(=O)C)C)C WHFHAAOGZDECTE-OLGWUGKESA-N 79598 InChI=1S/C21H27FO3/c1-12(23)15-6-7-16-17-5-4-13-10-14(24)8-9-20(13,3)21(17,22)18(25)11-19(15,16)2/h6,10,16-18,25H,4-5,7-9,11H2,1-3H3/t16-,17-,18-,19+,20-,21-/m0/s1 C15079 cpd10774 MNXM37350 4-Benzyloxy-2'-hydroxy-3',4',5',6'-tetramethoxychalcone 4-Benzyloxy-2'-hydroxy-3',4',5',6'-tetramethoxychalcone C26H26O7 450 ModelSEED 0 1 0 null 0 -74.28 3.82318 null null null COc1c(C(=O)/C=C/c2ccc(cc2)OCc2ccccc2)c(O)c(c(c1OC)OC)OC JDAWPQNOYYGXEG-NTCAYCPXSA-N 79599 InChI=1S/C26H26O7/c1-29-23-21(22(28)24(30-2)26(32-4)25(23)31-3)20(27)15-12-17-10-13-19(14-11-17)33-16-18-8-6-5-7-9-18/h5-15,28H,16H2,1-4H3/b15-12+ C15080 cpd10775 MNXM87545 trans-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3- carboxylic acid ethyl ester trans-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3- carboxylic acid ethyl ester C17H23NO3 289 ModelSEED 0 1 0 null 0 -33.16 2.35409 null null null CCOC(=O)[C@H]1CC[C@@H]2[NH+](C1)CCc1c2ccc(c1)OC GVIQKSWGRJBTDB-BBRMVZONSA-O 79600 InChI=1S/C17H23NO3/c1-3-21-17(19)13-4-7-16-15-6-5-14(20-2)10-12(15)8-9-18(16)11-13/h5-6,10,13,16H,3-4,7-9,11H2,1-2H3/p+1/t13-,16-/m0/s1 C15081 cpd10776 MNXM37168 4-(1-Ethyl-2-phenylbutyl)phenol 4-(1-Ethyl-2-phenylbutyl)phenol C18H22O 254 ModelSEED 0 1 0 null 0 29.82 1.64404 null null null CC[CH]([CH](c1ccccc1)CC)c1ccc(cc1)O DCPFFPJQACSWPX-UHFFFAOYSA-N 79601 InChI=1S/C18H22O/c1-3-17(14-8-6-5-7-9-14)18(4-2)15-10-12-16(19)13-11-15/h5-13,17-19H,3-4H2,1-2H3 C15082 cpd10777 MNXM32744 1-Chloro-2-[1-(4-chlorophenyl)ethenyl]benzene 1-Chloro-2-[1-(4-chlorophenyl)ethenyl]benzene C14H10Cl2 248 ModelSEED 0 1 0 null 0 65.41 2.12724 null null null Clc1ccc(cc1)C(=C)c1ccccc1Cl BGXXQIDDCWYHIL-UHFFFAOYSA-N 79602 InChI=1S/C14H10Cl2/c1-10(11-6-8-12(15)9-7-11)13-4-2-3-5-14(13)16/h2-9H,1H2 C15083 cpd10778 MNXM34469 2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile 2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile C20H14N2 282 ModelSEED 0 1 0 null 0 137.4 5.54743 null null null N#C/C(=C(/c1ccccn1)\c1ccccc1)/c1ccccc1 BPTNSIACWODWNA-ZZEZOPTASA-N 79603 InChI=1S/C20H14N2/c21-15-18(16-9-3-1-4-10-16)20(17-11-5-2-6-12-17)19-13-7-8-14-22-19/h1-14H/b20-18- C15084 cpd10779 MNXM33616 17-Methyl-18-norandrosta-4,13(17)-dien-3-one 17-Methyl-18-norandrosta-4,13(17)-dien-3-one C19H26O 270 ModelSEED 0 1 0 null 0 43.96 4.70424 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CCC2=C(CC[C@@H]12)C)C VBXVNLLGCLHXDG-XWSJACJDSA-N 79604 InChI=1S/C19H26O/c1-12-3-5-16-15(12)7-8-18-17(16)6-4-13-11-14(20)9-10-19(13,18)2/h11,16-18H,3-10H2,1-2H3/t16-,17+,18+,19+/m1/s1 C15085 cpd10780 MNXM36317 3-Allyloxyestra-1,3,5(10),7-tetraene-16,17-dione dioxime 3-Allyloxyestra-1,3,5(10),7-tetraene-16,17-dione dioxime C21H24N2O3 352 ModelSEED 0 1 0 null 0 82.31 8.59556 null null null C=CCOc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2([C@H]1C/C(=N\O)/C/2=N\O)C LHJLDYOKYNLKHZ-MMOPVJDHSA-N 79605 InChI=1S/C21H24N2O3/c1-3-10-26-14-5-7-15-13(11-14)4-6-17-16(15)8-9-21(2)18(17)12-19(22-24)20(21)23-25/h3,5-7,11,16,18,24-25H,1,4,8-10,12H2,2H3/t16-,18+,21+/m1/s1 C15086 cpd10781 MNXM36518 3-Hydroxyestra-1,3,5(10),7-tetraene-16,17-dione 16-oxime 3-Hydroxyestra-1,3,5(10),7-tetraene-16,17-dione 16-oxime C18H19NO3 297 ModelSEED 0 1 0 null 0 2.9 5.5029 null null null O/N=C/1\C[C@@H]2[C@](C1=O)(C)CC[C@H]1C2=CCc2c1ccc(c2)O MEBIIZZKMNMOCQ-LDKZRRNGSA-N 79606 InChI=1S/C18H19NO3/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19-22)17(18)21/h3-5,8,13,15,20,22H,2,6-7,9H2,1H3/b19-16+/t13-,15+,18+/m1/s1 C15087 cpd10782 MNXM37444 4-Fluorotestosterone propionate 4-Fluorotestosterone propionate C22H31FO3 362 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C(C(=O)CC[C@]12C)F LUKFSWINVWQMNF-DXODLALXSA-N 79607 InChI=1S/C22H31FO3/c1-4-19(25)26-18-8-7-14-13-5-6-16-20(23)17(24)10-12-21(16,2)15(13)9-11-22(14,18)3/h13-15,18H,4-12H2,1-3H3/t13-,14-,15-,18-,21+,22-/m0/s1 C15088 cpd10783 MNXM32390 1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid 1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid C15H14NO4 272 ModelSEED -1 1 0 null 0 -66.23 1.68306 null null null COc1cccc(c1)CCn1cc(ccc1=O)C(=O)[O-] DUZPHOXXWYWLFE-UHFFFAOYSA-M 79608 InChI=1S/C15H15NO4/c1-20-13-4-2-3-11(9-13)7-8-16-10-12(15(18)19)5-6-14(16)17/h2-6,9-10H,7-8H2,1H3,(H,18,19)/p-1 C15089 cpd10784 MNXM33605 17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone 17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone C22H28O3 340 ModelSEED 0 1 0 null 0 -47.85 9.72334 null null null O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]12CCC(=O)O1)C)C XFDFDWJXWMKQGW-WNHSNXHDSA-N 79609 InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h5,9,13,16-18H,3-4,6-8,10-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1 C15090 cpd10785 MNXM39573 9-Fluoro-17beta-hydroxy-6alpha,17-dimethylandrost-4-ene-3,11-dione 9-Fluoro-17beta-hydroxy-6alpha,17-dimethylandrost-4-ene-3,11-dione C21H29FO3 348 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@]2(F)C(=O)C[C@]2([C@H]1CC[C@]2(C)O)C)C ROEQORMRPIEYSE-FXZCQDAKSA-N 79610 InChI=1S/C21H29FO3/c1-12-9-16-14-6-8-20(4,25)19(14,3)11-17(24)21(16,22)18(2)7-5-13(23)10-15(12)18/h10,12,14,16,25H,5-9,11H2,1-4H3/t12-,14-,16-,18-,19-,20-,21-/m0/s1 C15091 cpd10786 MNXM39562 9-Fluoro-11beta,17beta-dihydroxy-16alpha-methylandrosta-1,4-dien-3- one 9-Fluoro-11beta,17beta-dihydroxy-16alpha-methylandrosta-1,4-dien-3- one C20H27FO3 334 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1C[C@H]([C@@H]2O)C)C)C KRJYQZVCFICBNU-NBLXTBOZSA-N 79611 InChI=1S/C20H27FO3/c1-11-8-15-14-5-4-12-9-13(22)6-7-19(12,3)20(14,21)16(23)10-18(15,2)17(11)24/h6-7,9,11,14-17,23-24H,4-5,8,10H2,1-3H3/t11-,14+,15+,16+,17+,18+,19+,20+/m1/s1 C15092 cpd10787 MNXM36961 3beta-Fluoroandrost-5-en-17beta-ol 3beta-Fluoroandrost-5-en-17beta-ol C19H29FO 292 ModelSEED 0 1 0 null 0 10000000 10000000 null null null F[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2O)C)C1)C KJOGOLSOEXXZDR-LOVVWNRFSA-N 79612 InChI=1S/C19H29FO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1 C15093 cpd10788 MNXM55798 GYKI 52895 GYKI 52895 C17H17N3O2 295 ModelSEED 0 1 0 null 0 18.42 3.67112 null null null C[CH]1NN=C(c2c(C1)cc1OCOc1c2)c1ccc(cc1)N AQTITSBNGSVQNZ-UHFFFAOYSA-N 79613 InChI=1S/C17H17N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8,10,19H,6,9,18H2,1H3 C15094 cpd10789 MNXM47752 Coumestrol diacetate Coumestrol diacetate C19H12O7 352 ModelSEED 0 1 0 null 0 -165.04 3.54314 null null null CC(=O)Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc(c2)OC(=O)C AHOLUZZXIVWXQQ-UHFFFAOYSA-N 79614 InChI=1S/C19H12O7/c1-9(20)23-11-3-5-13-15(7-11)25-18-14-6-4-12(24-10(2)21)8-16(14)26-19(22)17(13)18/h3-8H,1-2H3 C15095 cpd10790 MNXM55785 GV 150013X GV 150013X C33H34N4O3 534 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(N[C-]1C(=O)N(c2ccccc2)c2c(N(C1=O)CC13C[CH]4C[CH](C3)C[CH](C1)C4)cccc2)Nc1ccccc1 CFTCHPATYHJUNN-UHFFFAOYSA-N 79615 InChI=1S/C33H33N4O3/c38-30-29(35-32(40)34-25-9-3-1-4-10-25)31(39)37(26-11-5-2-6-12-26)28-14-8-7-13-27(28)36(30)21-33-18-22-15-23(19-33)17-24(16-22)20-33/h1-14,22-24H,15-21H2,(H2,34,35,40)/q-1 C15096 cpd10791 MNXM42066 Androst-5-ene-3beta,17beta,19-triol Androst-5-ene-3beta,17beta,19-triol C19H30O3 306 ModelSEED 0 1 0 null 0 -66.23 6.87885 null null null OC[C@]12CC[C@@H](CC1=CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)O KPTQFNUKAKVGSS-ACJJDMNUSA-N 79616 InChI=1S/C19H30O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h2,13-17,20-22H,3-11H2,1H3/t13-,14-,15-,16-,17-,18-,19+/m0/s1 C15097 cpd10792 MNXM35540 21-Fluoro-11beta-hydroxyprogesterone 21-Fluoro-11beta-hydroxyprogesterone C21H29FO3 348 ModelSEED 0 1 0 null 0 10000000 10000000 null null null FCC(=O)[C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C UXQRVGWQURFJGJ-HJTSIMOOSA-N 79617 InChI=1S/C21H29FO3/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 C15098 cpd10793 MNXM33687 2alpha,17alpha-Dimethyldihydrotestosterone 2alpha,17alpha-Dimethyldihydrotestosterone C21H34O2 318 ModelSEED 0 1 0 null 0 -46.13 7.13105 null null null O=C1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@H]1C)C)CC[C@]1([C@H]3CC[C@]1(C)O)C QCWCXSMWLJFBNM-FOVYBZIDSA-N 79618 InChI=1S/C21H34O2/c1-13-12-19(2)14(11-18(13)22)5-6-15-16(19)7-9-20(3)17(15)8-10-21(20,4)23/h13-17,23H,5-12H2,1-4H3/t13-,14+,15-,16+,17+,19+,20+,21+/m1/s1 C15099 CPD-15552 cpd10794 MNXM38698 4',6-Dihydroxy-5,7-dimethoxyflavone 4',6-Dihydroxy-5,7-dimethoxyflavone C17H14O6 314 ModelSEED 0 1 0 null 0 -118.22 2.5934 null null null COc1cc2oc(cc(=O)c2c(c1O)OC)c1ccc(cc1)O NFSSFGJGSUAWLF-UHFFFAOYSA-N 79619 InChI=1S/C17H14O6/c1-21-14-8-13-15(17(22-2)16(14)20)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3 C15100 cpd10795 MNXM33618 17-Methyl-5-alpha-androst-2-en-17-beta-ol 17-Methyl-5-alpha-androst-2-en-17-beta-ol C20H32O 288 ModelSEED 0 1 0 null 0 -0.3 7.14004 null null null C[C@]12CC=CC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C FRVHJVATKMIOPQ-PAPWGAKMSA-N 79620 InChI=1S/C20H32O/c1-18-11-5-4-6-14(18)7-8-15-16(18)9-12-19(2)17(15)10-13-20(19,3)21/h4-5,14-17,21H,6-13H2,1-3H3/t14-,15-,16+,17+,18+,19+,20+/m1/s1 C15101 cpd10796 MNXM32041 1,2,3,4-Tetrahydro-4-oxo-1-naphthoic acid 1,2,3,4-Tetrahydro-4-oxo-1-naphthoic acid C11H9O3 189 ModelSEED -1 1 0 null 0 -70.29 1.49743 null null null [O-]C(=O)[CH]1CCC(=O)c2c1cccc2 KTWAOLHYZNAOLN-UHFFFAOYSA-M 79621 InChI=1S/C11H10O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-4,9H,5-6H2,(H,13,14)/p-1 C15102 cpd10797 MNXM33164 11alpha,17beta-Dihydroxy-1,4-androstadien-3-one 11alpha,17beta-Dihydroxy-1,4-androstadien-3-one C19H26O3 302 ModelSEED 0 1 0 null 0 -55.82 6.77423 null null null O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1CC[C@@H]2O)C)C XBDIPICFPCBNBB-RUOITVIXSA-N 79622 InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-9,13-17,21-22H,3-6,10H2,1-2H3/t13-,14-,15+,16-,17+,18-,19-/m0/s1 C15103 cpd10798 MNXM60689 LY-202769 LY-202769 C27H24ClN3O2 457 ModelSEED 0 1 0 null 0 89.01 3.41217 null null null CC(Oc1cccc(c1)n1c(CCc2c[nH]c3c2cc(Cl)cc3)nc2c(c1=O)cccc2)C DWDPCGQQNLAFEN-UHFFFAOYSA-N 79623 InChI=1S/C27H24ClN3O2/c1-17(2)33-21-7-5-6-20(15-21)31-26(30-25-9-4-3-8-22(25)27(31)32)13-10-18-16-29-24-12-11-19(28)14-23(18)24/h3-9,11-12,14-17,29H,10,13H2,1-2H3 C15104 cpd10799 MNXM39569 9-Fluoro-16alpha-hydroxyandrost-4-ene-3,11,17-trione 9-Fluoro-16alpha-hydroxyandrost-4-ene-3,11,17-trione C19H23FO4 334 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@]2(F)C(=O)C[C@]2([C@H]1C[C@H](C2=O)O)C)C IASWIBHERBRGSC-MCRQTLMJSA-N 79624 InChI=1S/C19H23FO4/c1-17-9-15(23)19(20)12(13(17)8-14(22)16(17)24)4-3-10-7-11(21)5-6-18(10,19)2/h7,12-14,22H,3-6,8-9H2,1-2H3/t12-,13-,14+,17-,18-,19-/m0/s1 C15105 cpd10800 MNXM36767 3-Oxopregn-4-ene-20beta-carboxaldehyde dioxime 3-Oxopregn-4-ene-20beta-carboxaldehyde dioxime C22H34N2O2 358 ModelSEED 0 1 0 null 0 38.4 9.60753 null null null O/N=C/[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C/C(=N/O)/CC[C@]12C)C LPFFRMGUWCHBIL-YMTOYBDESA-N 79625 InChI=1S/C22H34N2O2/c1-14(13-23-25)18-6-7-19-17-5-4-15-12-16(24-26)8-10-21(15,2)20(17)9-11-22(18,19)3/h12-14,17-20,25-26H,4-11H2,1-3H3/b23-13+,24-16+/t14-,17-,18+,19-,20-,21-,22+/m0/s1 C15106 cpd10801 MNXM36605 3-Methoxyestra-1,3,5(10),16-tetraene 3-Methoxyestra-1,3,5(10),16-tetraene C19H24O 268 ModelSEED 0 1 0 null 0 41.51 4.29864 null null null COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2)C HDBRXSVHQAGDAZ-YRXWBPOGSA-N 79626 InChI=1S/C19H24O/c1-19-10-3-4-18(19)17-7-5-13-12-14(20-2)6-8-15(13)16(17)9-11-19/h3,6,8,10,12,16-18H,4-5,7,9,11H2,1-2H3/t16-,17-,18+,19+/m1/s1 C15107 cpd10802 MNXM33712 6alpha,17alpha-Dimethyltestosterone 6alpha,17alpha-Dimethyltestosterone C21H32O2 316 ModelSEED 0 1 0 null 0 -28.3 6.82834 null null null O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C VIOHBAKRYSSFFE-YQVBJQERSA-N 79627 InChI=1S/C21H32O2/c1-13-11-15-16(19(2)8-5-14(22)12-18(13)19)6-9-20(3)17(15)7-10-21(20,4)23/h12-13,15-17,23H,5-11H2,1-4H3/t13-,15+,16-,17-,19+,20-,21-/m0/s1 C15108 cpd10803 MNXM54759 Gardenin B Gardenin B C19H18O7 358 ModelSEED 0 1 0 null 0 -128.4 3.1168 null null null COc1ccc(cc1)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)OC LXEVSYZNYDZSOB-UHFFFAOYSA-N 79628 InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)13-9-12(20)14-15(21)17(23-2)19(25-4)18(24-3)16(14)26-13/h5-9,21H,1-4H3 C15109 CPD-15474 cpd10804 MNXM32673 6-Hydroxy-2-(4-hydroxyphenyl)-3-benzofuranyl methyl ketone 6-Hydroxy-2-(4-hydroxyphenyl)-3-benzofuranyl methyl ketone C16H12O4 268 ModelSEED 0 1 0 null 0 -62.85 2.22747 null null null Oc1ccc(cc1)c1oc2c(c1C(=O)C)ccc(c2)O PMGWXIYBUNWUGY-UHFFFAOYSA-N 79629 InChI=1S/C16H12O4/c1-9(17)15-13-7-6-12(19)8-14(13)20-16(15)10-2-4-11(18)5-3-10/h2-8,18-19H,1H3 C15110 cpd10805 MNXM32660 2-(4-Hydroxyphenyl)-3-benzofuranyl methyl ketone 2-(4-Hydroxyphenyl)-3-benzofuranyl methyl ketone C16H12O3 252 ModelSEED 0 1 0 null 0 -23.37 2.17408 null null null Oc1ccc(cc1)c1oc2c(c1C(=O)C)cccc2 CUTLWGKWIWWQBH-UHFFFAOYSA-N 79630 InChI=1S/C16H12O3/c1-10(17)15-13-4-2-3-5-14(13)19-16(15)11-6-8-12(18)9-7-11/h2-9,18H,1H3 C15111 cpd10806 MNXM37106 4,4-Difluoro-17beta-hydroxyandrost-5-en-3-one propionate 4,4-Difluoro-17beta-hydroxyandrost-5-en-3-one propionate C22H30F2O3 380 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(=O)C2(F)F DKDJANJTCFHPPK-KUJXMBTLSA-N 79631 InChI=1S/C22H30F2O3/c1-4-19(26)27-18-8-6-14-13-5-7-16-20(2,12-10-17(25)22(16,23)24)15(13)9-11-21(14,18)3/h7,13-15,18H,4-6,8-12H2,1-3H3/t13-,14-,15-,18-,20+,21-/m0/s1 C15112 cpd10807 MNXM39563 9-Fluoro-11beta,17beta-dihydroxy-2,17-dimethylandrost-4-en-3-one 9-Fluoro-11beta,17beta-dihydroxy-2,17-dimethylandrost-4-en-3-one C21H31FO3 350 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C=C2CC[C@@H]3[C@]([C@]2(C[CH]1C)C)(F)[C@@H](O)C[C@]1([C@H]3CC[C@]1(C)O)C ZVKKSLFHXTYQQE-BEEPJJAKSA-N 79632 InChI=1S/C21H31FO3/c1-12-10-18(2)13(9-16(12)23)5-6-15-14-7-8-20(4,25)19(14,3)11-17(24)21(15,18)22/h9,12,14-15,17,24-25H,5-8,10-11H2,1-4H3/t12?,14-,15-,17-,18-,19-,20-,21-/m0/s1 C15113 cpd10808 MNXM36594 3-Methoxy-5,10-seco-5,19-cycloandrosta-1(10),2,4-trien-17-one 3-Methoxy-5,10-seco-5,19-cycloandrosta-1(10),2,4-trien-17-one C20H26O2 298 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC1=CC=C2CC(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C FBRCEPPRCFBOKU-XSYGEPLQSA-N 79633 InChI=1S/C20H26O2/c1-20-10-9-16-14-4-5-15(22-2)12-13(11-14)3-6-17(16)18(20)7-8-19(20)21/h4-5,12,16-18H,3,6-11H2,1-2H3/t16-,17-,18+,20+/m1/s1 C15114 cpd10809 MNXM33209 11beta-Hydroxy-6alpha,11-dimethylprogesterone 11beta-Hydroxy-6alpha,11-dimethylprogesterone C23H34O3 358 ModelSEED 0 1 0 null 0 -58.69 6.79061 null null null O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2[C@@](C)(O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C NVFLFMSIUUPFBG-XMYKTDNUSA-N 79634 InChI=1S/C23H34O3/c1-13-10-16-18-7-6-17(14(2)24)22(18,4)12-23(5,26)20(16)21(3)9-8-15(25)11-19(13)21/h11,13,16-18,20,26H,6-10,12H2,1-5H3/t13-,16-,17+,18-,20-,21-,22+,23-/m0/s1 C15115 cpd10810 MNXM35832 2alpha-Methylprogesterone 2alpha-Methylprogesterone C22H32O2 328 ModelSEED 0 1 0 null 0 -17.53 6.82688 null null null C[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C SGQKAJDGWMDIOH-YJIAGASKSA-N 79635 InChI=1S/C22H32O2/c1-13-12-22(4)15(11-20(13)24)5-6-16-18-8-7-17(14(2)23)21(18,3)10-9-19(16)22/h11,13,16-19H,5-10,12H2,1-4H3/t13-,16+,17-,18+,19+,21-,22+/m1/s1 C15116 cpd10811 MNXM36618 3-Methyl-19-nor-17alpha-pregna-1,3,5(10)-trien-17-ol 3-Methyl-19-nor-17alpha-pregna-1,3,5(10)-trien-17-ol C21H30O 298 ModelSEED 0 1 0 null 0 14.61 4.34729 null null null CC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)C VOJSXGZKQUZFCX-MJCUULBUSA-N 79636 InChI=1S/C21H30O/c1-4-21(22)12-10-19-18-8-6-15-13-14(2)5-7-16(15)17(18)9-11-20(19,21)3/h5,7,13,17-19,22H,4,6,8-12H2,1-3H3/t17-,18-,19+,20+,21+/m1/s1 C15117 cpd10812 MNXM34430 4',5,6,7-Tetramethoxyflavanone 4',5,6,7-Tetramethoxyflavanone C19H20O6 344 ModelSEED 0 1 0 null 0 -94.69 2.88873 null null null COc1ccc(cc1)[CH]1CC(=O)c2c(O1)cc(c(c2OC)OC)OC AENXIAWIJGWYCP-UHFFFAOYSA-N 79637 InChI=1S/C19H20O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(25-14)10-16(22-2)18(23-3)19(17)24-4/h5-8,10,14H,9H2,1-4H3 C15118 cpd10813 MNXM43226 B-Norcholest-4-en-3-one B-Norcholest-4-en-3-one C26H42O 370 ModelSEED 0 1 0 null 0 17.4 6.83403 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC2=CC(=O)CC[C@]12C)C)C GLUQJSAOAFURSM-GHSKVMHMSA-N 79638 InChI=1S/C26H42O/c1-17(2)7-6-8-18(3)22-9-10-23-21-16-19-15-20(27)11-13-25(19,4)24(21)12-14-26(22,23)5/h15,17-18,21-24H,6-14,16H2,1-5H3/t18-,21+,22-,23+,24+,25+,26-/m1/s1 C15119 cpd10814 MNXM40928 alpha-(p-Methoxyphenyl)-4-pyridineacrylic acid alpha-(p-Methoxyphenyl)-4-pyridineacrylic acid C15H12NO3 254 ModelSEED -1 1 0 null 0 -11.26 1.9559 null null null COc1ccc(cc1)/C(=C/c1ccncc1)/C(=O)[O-] GLTRDQKNZSPRHQ-UVTDQMKNSA-M 79639 InChI=1S/C15H13NO3/c1-19-13-4-2-12(3-5-13)14(15(17)18)10-11-6-8-16-9-7-11/h2-10H,1H3,(H,17,18)/p-1/b14-10- C15120 cpd10815 MNXM40926 alpha-(p-Methoxyphenyl)-2-pyridineacrylonitrile alpha-(p-Methoxyphenyl)-2-pyridineacrylonitrile C15H12N2O 236 ModelSEED 0 1 0 null 0 82.89 5.28901 null null null N#C/C(=C\c1ccccn1)/c1ccc(cc1)OC CJMIMAFVXQSAKG-JLHYYAGUSA-N 79640 InChI=1S/C15H12N2O/c1-18-15-7-5-12(6-8-15)13(11-16)10-14-4-2-3-9-17-14/h2-10H,1H3/b13-10+ C15121 cpd10816 MNXM40929 alpha-(p-Methoxyphenyl)-6-methyl-2-pyridineacrylic acid alpha-(p-Methoxyphenyl)-6-methyl-2-pyridineacrylic acid C16H14NO3 268 ModelSEED -1 1 0 null 0 -11.67 1.91138 null null null COc1ccc(cc1)/C(=C/c1cccc(n1)C)/C(=O)[O-] DXKRVBFWTXQSNQ-GDNBJRDFSA-M 74085 InChI=1S/C16H15NO3/c1-11-4-3-5-13(17-11)10-15(16(18)19)12-6-8-14(20-2)9-7-12/h3-10H,1-2H3,(H,18,19)/p-1/b15-10- C15122 cpd10817 MNXM32012 1,1-Dichloro-2,2-diphenylethane 1,1-Dichloro-2,2-diphenylethane C14H12Cl2 250 ModelSEED 0 1 0 null 0 56.28 1.76984 null null null ClC([CH](c1ccccc1)c1ccccc1)Cl FVMUDWLRSAABPN-UHFFFAOYSA-N 79641 InChI=1S/C14H12Cl2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H C15123 cpd10818 MNXM36599 3-Methoxy-D-homoestra-1,3,5(10),8-tetraen-17a-one 3-Methoxy-D-homoestra-1,3,5(10),8-tetraen-17a-one C20H24O2 296 ModelSEED 0 1 0 null 0 24.23 4.26389 null null null COc1ccc2c(c1)CCC1=C2CC[C@]2([C@H]1CCCC2=O)C CDCUHRTZLOKMFC-ICSRJNTNSA-N 79642 InChI=1S/C20H24O2/c1-20-11-10-16-15-9-7-14(22-2)12-13(15)6-8-17(16)18(20)4-3-5-19(20)21/h7,9,12,18H,3-6,8,10-11H2,1-2H3/t18-,20-/m0/s1 C15124 cpd10819 MNXM63238 N-Methyl-N-phenylcyclohexanemethylamine N-Methyl-N-phenylcyclohexanemethylamine C14H21N 203 ModelSEED 0 1 0 null 0 74.71 1.86899 null null null CN(c1ccccc1)CC1CCCCC1 LXWDTQVXKREAHM-UHFFFAOYSA-N 79643 InChI=1S/C14H21N/c1-15(14-10-6-3-7-11-14)12-13-8-4-2-5-9-13/h3,6-7,10-11,13H,2,4-5,8-9,12H2,1H3 C15125 cpd10820 MNXM34272 2,17beta-Dihydroxy-17-methylandrosta-1,4-dien-3-one 2,17beta-Dihydroxy-17-methylandrosta-1,4-dien-3-one C20H28O3 316 ModelSEED 0 1 0 null 0 -55.56 6.80531 null null null O=C1C=C2CC[C@@H]3[C@@H]([C@]2(CC1=O)C)CC[C@]1([C@H]3CC[C@]1(C)O)C LWCFGFNTFZFVOY-LUCRAQOWSA-N 79644 InChI=1S/C20H28O3/c1-18-11-17(22)16(21)10-12(18)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)23/h10-11,13-15,22-23H,4-9H2,1-3H3/t13-,14+,15+,18+,19+,20+/m1/s1 C15126 cpd10821 MNXM38975 6alpha-Fluoroprogesterone 6alpha-Fluoroprogesterone C21H29FO2 332 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)[C@@H](F)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C UZROOFLUFHWOJQ-ADDDSGAWSA-N 79645 InChI=1S/C21H29FO2/c1-12(23)15-4-5-16-14-11-19(22)18-10-13(24)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,14-17,19H,4-9,11H2,1-3H3/t14-,15+,16-,17-,19-,20+,21+/m0/s1 C15127 cpd10822 MNXM31975 1'H-5alpha-Androst-2-eno[3,2-b]indol-17beta-ol 1'H-5alpha-Androst-2-eno[3,2-b]indol-17beta-ol C25H33NO 363 ModelSEED 0 1 0 null 0 54.99 7.47112 null null null O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)Cc1c(C2)[nH]c2c1cccc2 XAPHYNIJAGNNNA-YFTOQCAPSA-N 79646 InChI=1S/C25H33NO/c1-24-12-11-20-17(19(24)9-10-23(24)27)8-7-15-13-22-18(14-25(15,20)2)16-5-3-4-6-21(16)26-22/h3-6,15,17,19-20,23,26-27H,7-14H2,1-2H3/t15-,17-,19-,20-,23-,24-,25-/m0/s1 C15128 cpd10823 MNXM52607 2-Hydroxy-3-deoxyestradiol 2-Hydroxy-3-deoxyestradiol C18H24O2 272 ModelSEED 0 1 0 null 0 -23.54 4.32598 null null null Oc1ccc2c(c1)[C@H]1CC[C@]3([C@H]([C@@H]1CC2)CC[C@@H]3O)C YEOSPIFUAAHCPK-YFUQURRKSA-N 79647 InChI=1S/C18H24O2/c1-18-9-8-13-14(16(18)6-7-17(18)20)5-3-11-2-4-12(19)10-15(11)13/h2,4,10,13-14,16-17,19-20H,3,5-9H2,1H3/t13-,14+,16-,17-,18-/m0/s1 C15129 cpd10824 MNXM38993 6beta,19-Epoxypregn-4-ene-3,20-dione 6beta,19-Epoxypregn-4-ene-3,20-dione C21H28O3 328 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]23C(=C1)[C@H](OC2)C[C@@H]1[C@@H]3CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C OPWRVUYZIIWQJW-WEEZVYGMSA-N 79648 InChI=1S/C21H28O3/c1-12(22)15-3-4-16-14-10-19-18-9-13(23)5-8-21(18,11-24-19)17(14)6-7-20(15,16)2/h9,14-17,19H,3-8,10-11H2,1-2H3/t14-,15+,16-,17-,19+,20+,21-/m0/s1 C15130 cpd10825 MNXM34572 2,5-Dimethoxystilbene 2,5-Dimethoxystilbene C16H16O2 240 ModelSEED 0 1 0 null 0 29.5 2.12318 null null null COc1ccc(c(c1)/C=C/c1ccccc1)OC KUPZMZKMMSWRSG-CMDGGOBGSA-N 79649 InChI=1S/C16H16O2/c1-17-15-10-11-16(18-2)14(12-15)9-8-13-6-4-3-5-7-13/h3-12H,1-2H3/b9-8+ C15131 cpd10826 MNXM33162 11alpha,12alpha-Epoxy-5beta-pregnane-3,20-dione 11alpha,12alpha-Epoxy-5beta-pregnane-3,20-dione C21H30O3 330 ModelSEED 0 1 0 null 0 -56.73 8.06708 null null null O=C1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2[C@@H]2O[C@@H]2[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C ZUTUSHGUIOPVJS-UICWUCEBSA-N 79650 InChI=1S/C21H30O3/c1-11(22)15-6-7-16-14-5-4-12-10-13(23)8-9-20(12,2)17(14)18-19(24-18)21(15,16)3/h12,14-19H,4-10H2,1-3H3/t12-,14+,15-,16+,17-,18+,19+,20+,21-/m1/s1 C15132 cpd10827 MNXM37619 4-Methyl-4-aza-5-pregnene-3,20-dione 4-Methyl-4-aza-5-pregnene-3,20-dione C21H31NO2 329 ModelSEED 0 1 0 null 0 -13.02 6.84913 null null null CC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(=O)N2C HQWPPVLSHLFTDY-HGUQNLGYSA-N 79651 InChI=1S/C21H31NO2/c1-13(23)15-6-7-16-14-5-8-18-21(3,12-10-19(24)22(18)4)17(14)9-11-20(15,16)2/h8,14-17H,5-7,9-12H2,1-4H3/t14-,15+,16-,17-,20+,21+/m0/s1 C15133 cpd10828 MNXM36153 3-(1,2,3,4-Tetrahydro-6-hydroxy-2-naphthyl)cyclopentanone 3-(1,2,3,4-Tetrahydro-6-hydroxy-2-naphthyl)cyclopentanone C15H18O2 230 ModelSEED 0 1 0 null 0 -7.56 2.05848 null null null O=C1CC[CH](C1)[CH]1CCc2c(C1)ccc(c2)O FHYIFXKLWBYONC-UHFFFAOYSA-N 79652 InChI=1S/C15H18O2/c16-14-5-3-11-7-10(1-2-12(11)8-14)13-4-6-15(17)9-13/h3,5,8,10,13,16H,1-2,4,6-7,9H2 C15134 cpd10829 MNXM36965 3beta-Hydroxy-17-oxoandrost-5-en-19-al acetate 3beta-Hydroxy-17-oxoandrost-5-en-19-al acetate C21H28O4 344 ModelSEED 0 1 0 null 0 -87.64 6.88142 null null null O=C[C@]12CC[C@@H](CC1=CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)OC(=O)C OJRZFJGEWPAMMR-JPRZGNOKSA-N 79653 InChI=1S/C21H28O4/c1-13(23)25-15-7-10-21(12-22)14(11-15)3-4-16-17-5-6-19(24)20(17,2)9-8-18(16)21/h3,12,15-18H,4-11H2,1-2H3/t15-,16-,17-,18-,20-,21+/m0/s1 C15135 cpd10830 MNXM36976 Isoandrololactone Isoandrololactone C19H30O3 306 ModelSEED 0 1 0 null 0 -83.72 7.21832 null null null O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)O2)C)C SZKJPNYYJWKGMH-BECBKZTQSA-N 79654 InChI=1S/C19H30O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15-,16-,18-,19-/m0/s1 C15136 cpd10831 MNXM33689 17beta-Hydroxy-2alpha-(hydroxymethyl)-17-methyl-5alpha-androstan-3- one 17beta-Hydroxy-2alpha-(hydroxymethyl)-17-methyl-5alpha-androstan-3- one C21H34O3 334 ModelSEED 0 1 0 null 0 -82.36 7.1291 null null null OC[C@@H]1C[C@@]2(C)[C@H](CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C GGRVPLDBVRRQSR-NWIHUDFTSA-N 79655 InChI=1S/C21H34O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h13-17,22,24H,4-12H2,1-3H3/t13-,14-,15+,16-,17-,19-,20-,21-/m0/s1 C15137 cpd10832 MNXM33729 17beta-Methoxyandrost-5-ene-3beta,16beta-diol 17beta-Methoxyandrost-5-ene-3beta,16beta-diol C20H32O3 320 ModelSEED 0 1 0 null 0 -55.19 6.84187 null null null CO[C@H]1[C@@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O KQNNECHJCBGGIY-RGJFDMQWSA-N 79656 InChI=1S/C20H32O3/c1-19-8-6-13(21)10-12(19)4-5-14-15(19)7-9-20(2)16(14)11-17(22)18(20)23-3/h4,13-18,21-22H,5-11H2,1-3H3/t13-,14+,15-,16-,17-,18-,19-,20-/m0/s1 C15138 cpd10833 MNXM48527 D-Homo-17a-oxa-5alpha-androstan-3beta-ol acetate D-Homo-17a-oxa-5alpha-androstan-3beta-ol acetate C21H34O3 334 ModelSEED 0 1 0 null 0 -83.59 7.32661 null null null CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCCO2)C)C WIXLMLSHJRVECU-YQUGOWONSA-N 79657 InChI=1S/C21H34O3/c1-14(22)24-16-8-10-20(2)15(13-16)6-7-17-18(20)9-11-21(3)19(17)5-4-12-23-21/h15-19H,4-13H2,1-3H3/t15-,16-,17+,18-,19-,20-,21-/m0/s1 C15139 cpd10834 MNXM36003 3,3-Difluoro-17-methyl-5alpha-androstan-17beta-ol 3,3-Difluoro-17-methyl-5alpha-androstan-17beta-ol C20H32F2O 326 ModelSEED 0 1 0 null 0 10000000 10000000 null null null FC1(F)CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C CFOLMZDQBCZMCT-PHFHYRSDSA-N 79658 InChI=1S/C20H32F2O/c1-17-10-11-20(21,22)12-13(17)4-5-14-15(17)6-8-18(2)16(14)7-9-19(18,3)23/h13-16,23H,4-12H2,1-3H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1 C15140 cpd10835 MNXM63257 N-(Phenylmethyl)-N-methyl-2-pyridinamine N-(Phenylmethyl)-N-methyl-2-pyridinamine C13H14N2 198 ModelSEED 0 1 0 null 0 101.73 1.96672 null null null CN(c1ccccn1)Cc1ccccc1 RVIFMDAMYNWNJV-UHFFFAOYSA-N 79659 InChI=1S/C13H14N2/c1-15(13-9-5-6-10-14-13)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3 C15141 cpd10836 MNXM36600 3-Methoxy-D-homoestra-1,3,5(10),8-tetraen-17abeta-ol 3-Methoxy-D-homoestra-1,3,5(10),8-tetraen-17abeta-ol C20H26O2 298 ModelSEED 0 1 0 null 0 17.67 4.26122 null null null COc1ccc2c(c1)CCC1=C2CC[C@]2([C@H]1CCC[C@@H]2O)C NVNOGUBWHDSNGO-UFYCRDLUSA-N 79660 InChI=1S/C20H26O2/c1-20-11-10-16-15-9-7-14(22-2)12-13(15)6-8-17(16)18(20)4-3-5-19(20)21/h7,9,12,18-19,21H,3-6,8,10-11H2,1-2H3/t18-,19-,20-/m0/s1 C15142 cpd10837 MNXM30546 (2-Butylbenzofuran-3-yl)(4-hydroxy-3,5-diiodophenyl)ketone (2-Butylbenzofuran-3-yl)(4-hydroxy-3,5-diiodophenyl)ketone C19H15I2O3 545 ModelSEED -1 1 0 null 0 25.88 3.57585 null null null CCCCc1oc2c(c1C(=O)c1cc(I)c(c(c1)I)[O-])cccc2 PNFMEGSMKIHDFZ-UHFFFAOYSA-M 79661 InChI=1S/C19H16I2O3/c1-2-3-7-16-17(12-6-4-5-8-15(12)24-16)18(22)11-9-13(20)19(23)14(21)10-11/h4-6,8-10,23H,2-3,7H2,1H3/p-1 C15143 cpd10838 MNXM33570 16beta,17beta-Dihydroxy-16-methylestr-4-en-3-one 16beta,17beta-Dihydroxy-16-methylestr-4-en-3-one C19H28O3 304 ModelSEED 0 1 0 null 0 -56.01 4.82042 null null null O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@]([C@@H]2O)(C)O)C BKSZWISEIVLVFV-LUMNHQOCSA-N 79662 InChI=1S/C19H28O3/c1-18-8-7-14-13-6-4-12(20)9-11(13)3-5-15(14)16(18)10-19(2,22)17(18)21/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14+,15+,16-,17+,18-,19-/m0/s1 C15144 cpd10839 MNXM37103 4,4-Bis[4-(acetyloxy)phenyl]3-hexanone 4,4-Bis[4-(acetyloxy)phenyl]3-hexanone C22H24O5 368 ModelSEED 0 1 0 null 0 -116 1.978 null null null CCC(c1ccc(cc1)OC(=O)C)(c1ccc(cc1)OC(=O)C)C(=O)CC IKCMGESKFZLMGO-UHFFFAOYSA-N 79663 InChI=1S/C22H24O5/c1-5-21(25)22(6-2,17-7-11-19(12-8-17)26-15(3)23)18-9-13-20(14-10-18)27-16(4)24/h7-14H,5-6H2,1-4H3 C15145 cpd10840 MNXM77996 Pregna-4,16-diene-3,11,20-trione Pregna-4,16-diene-3,11,20-trione C21H26O3 326 ModelSEED 0 1 0 null 0 -38.23 6.80886 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC=C2C(=O)C)C)C IKTWAVWPFLQACH-RJQCYMMPSA-N 79664 InChI=1S/C21H26O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h6,10,15,17,19H,4-5,7-9,11H2,1-3H3/t15-,17-,19+,20-,21+/m0/s1 C15146 cpd10841 MNXM39564 9-Fluoro-11beta-hydroxy-16alpha-methylandrosta-1,4-diene-3,17-dione 9-Fluoro-11beta-hydroxy-16alpha-methylandrosta-1,4-diene-3,17-dione C20H25FO3 332 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1C[C@H](C2=O)C)C)C IZLVPOBNINIXJM-FETOPEPRSA-N 79665 InChI=1S/C20H25FO3/c1-11-8-15-14-5-4-12-9-13(22)6-7-19(12,3)20(14,21)16(23)10-18(15,2)17(11)24/h6-7,9,11,14-16,23H,4-5,8,10H2,1-3H3/t11-,14+,15+,16+,18+,19+,20+/m1/s1 C15147 cpd10842 MNXM39570 9-Fluoro-16alpha-methylpregn-4-ene-3,11,20-trione 9-Fluoro-16alpha-methylpregn-4-ene-3,11,20-trione C22H29FO3 360 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@]2(F)C(=O)C[C@]2([C@H]1C[C@H]([C@@H]2C(=O)C)C)C)C WFZJPTGGAJQTCK-VMYXTEHFSA-N 79666 InChI=1S/C22H29FO3/c1-12-9-17-16-6-5-14-10-15(25)7-8-21(14,4)22(16,23)18(26)11-20(17,3)19(12)13(2)24/h10,12,16-17,19H,5-9,11H2,1-4H3/t12-,16+,17+,19-,20+,21+,22+/m1/s1 C15148 cpd10843 MNXM33666 17beta-Acetamidoandrost-4-en-3-one 17beta-Acetamidoandrost-4-en-3-one C21H31NO2 329 ModelSEED 0 1 0 null 0 -19.34 6.90541 null null null CC(=O)N[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C SDLZQPJEYFVSOQ-PXQJOHHUSA-N 79667 InChI=1S/C21H31NO2/c1-13(23)22-19-7-6-17-16-5-4-14-12-15(24)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3,(H,22,23)/t16-,17-,18-,19-,20-,21-/m0/s1 C15149 cpd10844 MNXM33374 14-Hydroxyandrosta-1,4-diene-3,17-dione 14-Hydroxyandrosta-1,4-diene-3,17-dione C19H24O3 300 ModelSEED 0 1 0 null 0 -57.41 9.45797 null null null O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@@]1(O)CCC2=O)C)C JPSFSZXAYMJGAK-BSWVEEBUSA-N 79668 InChI=1S/C19H24O3/c1-17-8-5-13(20)11-12(17)3-4-15-14(17)6-9-18(2)16(21)7-10-19(15,18)22/h5,8,11,14-15,22H,3-4,6-7,9-10H2,1-2H3/t14-,15+,17-,18+,19+/m0/s1 C15150 cpd10845 MNXM33705 17beta-Hydroxy-4-oxa-5alpha-estr-1-en-3-one acetate 17beta-Hydroxy-4-oxa-5alpha-estr-1-en-3-one acetate C19H26O4 318 ModelSEED 0 1 0 null 0 -105.2 5.27645 null null null CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@@H]1C=CC(=O)O2 HLTJNNHJVDFQJM-XENJLOSESA-N 79669 InChI=1S/C19H26O4/c1-11(20)22-17-7-5-15-13-3-6-16-14(4-8-18(21)23-16)12(13)9-10-19(15,17)2/h4,8,12-17H,3,5-7,9-10H2,1-2H3/t12-,13+,14+,15-,16+,17-,19-/m0/s1 C15151 cpd10846 MNXM37111 4,4-Difluoropregn-5-ene-3,20-dione 4,4-Difluoropregn-5-ene-3,20-dione C21H28F2O2 350 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(=O)C2(F)F OTTUKNSDVUSPGW-WOEIGVFJSA-N 79670 InChI=1S/C21H28F2O2/c1-12(24)14-5-6-15-13-4-7-17-20(3,11-9-18(25)21(17,22)23)16(13)8-10-19(14,15)2/h7,13-16H,4-6,8-11H2,1-3H3/t13-,14+,15-,16-,19+,20+/m0/s1 C15152 cpd10848 MNXM37759 4beta,5beta-Epoxypregnane-3,20-dione 4beta,5beta-Epoxypregnane-3,20-dione C21H30O3 330 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@]23[C@]1(C)CCC(=O)[C@@H]3O2 AHUAGQAMTIBPDR-JFYOIKPISA-N 79672 InChI=1S/C21H30O3/c1-12(22)14-4-5-15-13-6-11-21-18(24-21)17(23)8-10-20(21,3)16(13)7-9-19(14,15)2/h13-16,18H,4-11H2,1-3H3/t13-,14+,15-,16-,18-,19+,20+,21-/m0/s1 C15154 cpd10849 MNXM39543 9-Bromo-11beta-hydroxy-16alpha-methylpregn-4-ene-3,20-dione 9-Bromo-11beta-hydroxy-16alpha-methylpregn-4-ene-3,20-dione C22H31BrO3 423 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@]2(Br)[C@@H](O)C[C@]2([C@H]1C[C@H]([C@@H]2C(=O)C)C)C)C SQLIUCAXJYQFID-GAYBOGBZSA-N 79673 InChI=1S/C22H31BrO3/c1-12-9-17-16-6-5-14-10-15(25)7-8-21(14,4)22(16,23)18(26)11-20(17,3)19(12)13(2)24/h10,12,16-19,26H,5-9,11H2,1-4H3/t12-,16+,17+,18+,19-,20+,21+,22+/m1/s1 C15155 cpd10850 MNXM36309 3-Acetyl-5alpha-androst-2-en-17beta-ol 3-Acetyl-5alpha-androst-2-en-17beta-ol C21H32O2 316 ModelSEED 0 1 0 null 0 -29.34 7.12839 null null null CC(=O)C1=CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C WMGRPBXJTKDUHJ-BPSSIEEOSA-N 79674 InChI=1S/C21H32O2/c1-13(22)14-8-10-20(2)15(12-14)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h8,15-19,23H,4-7,9-12H2,1-3H3/t15-,16-,17-,18-,19-,20-,21-/m0/s1 C15156 cpd10851 MNXM36310 3-Acetyl-5alpha-androstane-3beta,17beta-diol 3-acetate 3-Acetyl-5alpha-androstane-3beta,17beta-diol 3-acetate C23H36O4 376 ModelSEED 0 1 0 null 0 -116.55 7.21209 null null null CC(=O)O[C@]1(CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C)C(=O)C CQNXXURIGGLIOE-FTQGCKHGSA-N 79675 InChI=1S/C23H36O4/c1-14(24)23(27-15(2)25)12-11-21(3)16(13-23)5-6-17-18-7-8-20(26)22(18,4)10-9-19(17)21/h16-20,26H,5-13H2,1-4H3/t16-,17-,18-,19-,20-,21-,22-,23-/m0/s1 C15157 cpd10852 MNXM36918 3alpha-Ethynyl-3-hydroxy-5alpha-androstan-17-one 3alpha-Ethynyl-3-hydroxy-5alpha-androstan-17-one C21H30O2 314 ModelSEED 0 1 0 null 0 61.81 8.91907 null null null C#C[C@]1(O)CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C QDYCOIXEXYKTPX-DGWDJNBYSA-N 79676 InChI=1S/C21H30O2/c1-4-21(23)12-11-19(2)14(13-21)5-6-15-16-7-8-18(22)20(16,3)10-9-17(15)19/h1,14-17,23H,5-13H2,2-3H3/t14-,15-,16-,17-,19-,20-,21-/m0/s1 C15158 cpd10853 MNXM36940 3beta,13-Dihydroxy-16-(hydroxymethylene)-13,17-seco-5alpha- androstan-17-oic acid, delta-lactone 3beta,13-Dihydroxy-16-(hydroxymethylene)-13,17-seco-5alpha- androstan-17-oic acid, delta-lactone C20H30O4 334 ModelSEED 0 1 0 null 0 -85.05 7.47064 null null null O/C=C\1/C[C@H]2[C@@H]3CC[C@@H]4[C@]([C@H]3CC[C@@]2(OC1=O)C)(C)CC[C@@H](C4)O LUCOQXWMBYAVDV-BADRVWPOSA-N 79677 InChI=1S/C20H30O4/c1-19-7-5-14(22)10-13(19)3-4-15-16(19)6-8-20(2)17(15)9-12(11-21)18(23)24-20/h11,13-17,21-22H,3-10H2,1-2H3/b12-11-/t13-,14-,15+,16-,17-,19-,20-/m0/s1 C15159 cpd10854 MNXM34345 2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-6-(1-pyrrolidinylmethyl)- 2H-1-benzopyran-7-ol 2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-6-(1-pyrrolidinylmethyl)- 2H-1-benzopyran-7-ol C25H31NO3 393 ModelSEED 0 1 0 null 0 14.01 2.78276 null null null CCC1=C(c2ccc(cc2)OC)C(Oc2c1cc(C[NH+]1CCCC1)c(c2)O)(C)C KVMDJZAOBOVORV-UHFFFAOYSA-O 79678 InChI=1S/C25H31NO3/c1-5-20-21-14-18(16-26-12-6-7-13-26)22(27)15-23(21)29-25(2,3)24(20)17-8-10-19(28-4)11-9-17/h8-11,14-15,27H,5-7,12-13,16H2,1-4H3/p+1 C15160 cpd10855 MNXM34346 2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-7-hydroxy-2H-1-benzopyran- 8-methanol diacetate 2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-7-hydroxy-2H-1-benzopyran- 8-methanol diacetate C25H28O6 424 ModelSEED 0 1 0 null 0 -137.21 2.70573 null null null COc1ccc(cc1)C1=C(CC)c2ccc(c(c2OC1(C)C)COC(=O)C)OC(=O)C KHVACRWDPPJMQC-UHFFFAOYSA-N 79679 InChI=1S/C25H28O6/c1-7-19-20-12-13-22(30-16(3)27)21(14-29-15(2)26)24(20)31-25(4,5)23(19)17-8-10-18(28-6)11-9-17/h8-13H,7,14H2,1-6H3 C15161 cpd10856 MNXM34347 2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-8-(1-pyrrolidinylmethyl)- 2H-1-benzopyran-7-ol 2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-8-(1-pyrrolidinylmethyl)- 2H-1-benzopyran-7-ol C25H31NO3 393 ModelSEED 0 1 0 null 0 14.01 2.78276 null null null CCC1=C(c2ccc(cc2)OC)C(Oc2c1ccc(c2C[NH+]1CCCC1)O)(C)C SBRIHEHOOSDSDU-UHFFFAOYSA-O 79680 InChI=1S/C25H31NO3/c1-5-19-20-12-13-22(27)21(16-26-14-6-7-15-26)24(20)29-25(2,3)23(19)17-8-10-18(28-4)11-9-17/h8-13,27H,5-7,14-16H2,1-4H3/p+1 C15162 cpd10857 MNXM33589 17-[(Benzylamino)methyl]estra-1,3,5(10)-triene-3,17beta-diol 17-[(Benzylamino)methyl]estra-1,3,5(10)-triene-3,17beta-diol C26H34NO2 392 ModelSEED 1 1 0 null 0 19.58 4.59212 null null null Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(O)C[NH2+]Cc1ccccc1)C HKQCBICFBAZMCN-PUHDZGQXSA-O 79681 InChI=1S/C26H33NO2/c1-25-13-11-22-21-10-8-20(28)15-19(21)7-9-23(22)24(25)12-14-26(25,29)17-27-16-18-5-3-2-4-6-18/h2-6,8,10,15,22-24,27-29H,7,9,11-14,16-17H2,1H3/p+1/t22-,23-,24+,25+,26-/m1/s1 C15163 cpd10858 MNXM33294 12alpha-Fluoro-11beta,17beta-dihydroxyandrost-4-en-3-one 12alpha-Fluoro-11beta,17beta-dihydroxyandrost-4-en-3-one C19H27FO3 322 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)[C@H](F)[C@]2([C@H]1CC[C@@H]2O)C)C JKRMUSMTFMBPFM-HPLVRFQDSA-N 79682 InChI=1S/C19H27FO3/c1-18-8-7-11(21)9-10(18)3-4-12-13-5-6-14(22)19(13,2)17(20)16(23)15(12)18/h9,12-17,22-23H,3-8H2,1-2H3/t12-,13-,14-,15+,16+,17-,18-,19-/m0/s1 C15164 cpd10859 MNXM33295 12alpha-Fluoro-11beta,17beta-dihydroxyandrosta-1,4-dien-3-one 12alpha-Fluoro-11beta,17beta-dihydroxyandrosta-1,4-dien-3-one C19H25FO3 320 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)[C@H](F)[C@]2([C@H]1CC[C@@H]2O)C)C SWCGYQXTFNYYSV-HPLVRFQDSA-N 79683 InChI=1S/C19H25FO3/c1-18-8-7-11(21)9-10(18)3-4-12-13-5-6-14(22)19(13,2)17(20)16(23)15(12)18/h7-9,12-17,22-23H,3-6H2,1-2H3/t12-,13-,14-,15+,16+,17-,18-,19-/m0/s1 C15165 cpd10860 MNXM38331 5alpha-Androstane-2alpha-fluoro-17beta-ol-3-one acetate 5alpha-Androstane-2alpha-fluoro-17beta-ol-3-one acetate C21H31FO3 350 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H](F)C(=O)C2 WACIVNIHJKQSFP-LKIOEXHTSA-N 79684 InChI=1S/C21H31FO3/c1-12(23)25-19-7-6-15-14-5-4-13-10-18(24)17(22)11-21(13,3)16(14)8-9-20(15,19)2/h13-17,19H,4-11H2,1-3H3/t13-,14-,15-,16-,17+,19-,20-,21-/m0/s1 C15166 cpd10861 MNXM36589 3-Methoxy-19-norpregna-1,3,5(10)-trien-20-one 3-Methoxy-19-norpregna-1,3,5(10)-trien-20-one C21H28O2 312 ModelSEED 0 1 0 null 0 0.56 4.35253 null null null COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C ILVARFYPEVEZSJ-SSSFQFABSA-N 79685 InChI=1S/C21H28O2/c1-13(22)19-8-9-20-18-6-4-14-12-15(23-3)5-7-16(14)17(18)10-11-21(19,20)2/h5,7,12,17-20H,4,6,8-11H2,1-3H3/t17-,18-,19-,20+,21-/m1/s1 C15167 cpd10862 MNXM37061 4,4'-(2-Ethyl-1-butenylidene)diphenol 4,4'-(2-Ethyl-1-butenylidene)diphenol C18H20O2 268 ModelSEED 0 1 0 null 0 1.94 2.07919 null null null CCC(=C(c1ccc(cc1)O)c1ccc(cc1)O)CC AWIVCGHUJHEQNV-UHFFFAOYSA-N 79686 InChI=1S/C18H20O2/c1-3-13(4-2)18(14-5-9-16(19)10-6-14)15-7-11-17(20)12-8-15/h5-12,19-20H,3-4H2,1-2H3 C15168 cpd10863 MNXM33563 16alpha-Fluoroandrost-4-ene-3,17-dione 16alpha-Fluoroandrost-4-ene-3,17-dione C19H25FO2 304 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H](C2=O)F)C)C WVGGMHNJNOYSMF-NBBHSKLNSA-N 79687 InChI=1S/C19H25FO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h9,13-16H,3-8,10H2,1-2H3/t13-,14+,15+,16-,18+,19+/m1/s1 C15169 cpd10864 MNXM33615 17-Methyl-18,19-dinor-17alpha-pregna-4,13-dien-3-one 17-Methyl-18,19-dinor-17alpha-pregna-4,13-dien-3-one C20H28O 284 ModelSEED 0 1 0 null 0 61.64 4.11964 null null null CC[C@]1(C)CCC2=C1CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12 HYLSPEVBFQROOR-TVKQPGBESA-N 79688 InChI=1S/C20H28O/c1-3-20(2)11-10-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-9-19(18)20/h12,15-17H,3-11H2,1-2H3/t15-,16+,17+,20+/m0/s1 C15170 cpd10865 MNXM33724 Nandrolone benzoate Nandrolone benzoate C25H30O3 378 ModelSEED 0 1 0 null 0 -18.6 4.98287 null null null O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)c1ccccc1)C NZGKYNGOBSDZNY-YNFNDHOQSA-N 79689 InChI=1S/C25H30O3/c1-25-14-13-20-19-10-8-18(26)15-17(19)7-9-21(20)22(25)11-12-23(25)28-24(27)16-5-3-2-4-6-16/h2-6,15,19-23H,7-14H2,1H3/t19-,20+,21+,22-,23-,25-/m0/s1 C15171 cpd10866 MNXM38967 6alpha-Fluoro-11beta,17-dihydroxyprogesterone 6alpha-Fluoro-11beta,17-dihydroxyprogesterone C21H29FO4 364 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)[C@@H](F)C[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C AIFBIDNFLLKTLI-RSBWHNKUSA-N 79690 InChI=1S/C21H29FO4/c1-11(23)21(26)7-5-14-13-9-16(22)15-8-12(24)4-6-19(15,2)18(13)17(25)10-20(14,21)3/h8,13-14,16-18,25-26H,4-7,9-10H2,1-3H3/t13-,14-,16-,17-,18+,19-,20-,21-/m0/s1 C15172 cpd10867 MNXM36963 3beta-Hydroxy-16-phosphonopregn-5-en-20-one monoethyl ester 3beta-Hydroxy-16-phosphonopregn-5-en-20-one monoethyl ester C23H36O5P 423 ModelSEED -1 1 0 null 0 -228.92 6.83632 null null null CCOP(=O)([CH]1C[C@@H]2[C@]([C@H]1C(=O)C)(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)[O-] YTHYJGZYFUJIFJ-NIPOZLBPSA-M 79691 InChI=1S/C23H37O5P/c1-5-28-29(26,27)20-13-19-17-7-6-15-12-16(25)8-10-22(15,3)18(17)9-11-23(19,4)21(20)14(2)24/h6,16-21,25H,5,7-13H2,1-4H3,(H,26,27)/p-1/t16-,17+,18-,19-,20?,21-,22-,23-/m0/s1 C15173 cpd10868 MNXM52613 3-O-(Carboxymethyl)estrone 3-O-(Carboxymethyl)estrone C20H23O4 327 ModelSEED -1 1 0 null 0 -80.16 4.34461 null null null [O-]C(=O)COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C XSDCLHQDGODZPZ-WWNBULGVSA-M 79692 InChI=1S/C20H24O4/c1-20-9-8-15-14-5-3-13(24-11-19(22)23)10-12(14)2-4-16(15)17(20)6-7-18(20)21/h3,5,10,15-17H,2,4,6-9,11H2,1H3,(H,22,23)/p-1/t15-,16-,17+,20+/m1/s1 C15174 cpd10869 MNXM33697 17beta-Hydroxy-4,17-dimethyl-4-azaandrost-5-en-3-one 17beta-Hydroxy-4,17-dimethyl-4-azaandrost-5-en-3-one C20H31NO2 317 ModelSEED 0 1 0 null 0 -23.79 6.85739 null null null O=C1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@]2(C)O)C)N1C)C PWVLZAWWMIOCEB-BAUWWDCUSA-N 79693 InChI=1S/C20H31NO2/c1-18-10-9-17(22)21(4)16(18)6-5-13-14(18)7-11-19(2)15(13)8-12-20(19,3)23/h6,13-15,23H,5,7-12H2,1-4H3/t13-,14+,15+,18-,19+,20+/m1/s1 C15175 cpd10870 MNXM33619 17-Methyl-5alpha-androst-2-ene-1alpha,17beta-diol 17-Methyl-5alpha-androst-2-ene-1alpha,17beta-diol C20H32O2 304 ModelSEED 0 1 0 null 0 -40.14 7.08233 null null null O[C@H]1C=CC[C@H]2[C@@]1(C)[C@H]1CC[C@]3([C@H]([C@@H]1CC2)CC[C@]3(C)O)C SJDLTXFILISTBP-DVEALZNXSA-N 79694 InChI=1S/C20H32O2/c1-18-11-9-16-14(15(18)10-12-19(18,2)22)8-7-13-5-4-6-17(21)20(13,16)3/h4,6,13-17,21-22H,5,7-12H2,1-3H3/t13-,14+,15+,16+,17+,18+,19+,20+/m1/s1 C15176 cpd10871 MNXM33623 17-Methylandrosta-2,4-dieno[2,3-d]isoxazol-17beta-ol 17-Methylandrosta-2,4-dieno[2,3-d]isoxazol-17beta-ol C21H29NO2 327 ModelSEED 0 1 0 null 0 4.82 7.37519 null null null C[C@]12Cc3cnoc3C=C1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C NYIRPOUXYQWAQW-OBQKJFGGSA-N 79695 InChI=1S/C21H29NO2/c1-19-11-13-12-22-24-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)23/h10,12,15-17,23H,4-9,11H2,1-3H3/t15-,16+,17+,19+,20+,21+/m1/s1 C15177 cpd10872 MNXM38244 5-Nitro-2-furancarboxaldehyde (2-hydroxyethyl)hydrazone 5-Nitro-2-furancarboxaldehyde (2-hydroxyethyl)hydrazone C7H9N3O4 199 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCCN/N=C/c1ccc(o1)N(=O)=O JILHVDOZTJSMFJ-WEVVVXLNSA-N 79696 InChI=1S/C7H9N3O4/c11-4-3-8-9-5-6-1-2-7(14-6)10(12)13/h1-2,5,8,11H,3-4H2/b9-5+ C15178 cpd10873 MNXM32017 1,1-Diphenyl-2-(4-methoxyphenyl)propene 1,1-Diphenyl-2-(4-methoxyphenyl)propene C22H20O 300 ModelSEED 0 1 0 null 0 83.26 2.81685 null null null COc1ccc(cc1)/C(=C(\c1ccccc1)/c1ccccc1)/C DRHOGPTXUWEFCO-UHFFFAOYSA-N 79697 InChI=1S/C22H20O/c1-17(18-13-15-21(23-2)16-14-18)22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16H,1-2H3 C15179 cpd10874 MNXM33700 17beta-Hydroxy-4-mercaptoandrost-4-en-3-one 4-acetate 17-propionate 17beta-Hydroxy-4-mercaptoandrost-4-en-3-one 4-acetate 17-propionate C24H34O4S 418 ModelSEED 0 1 0 null 0 -92.16 6.95491 null null null CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C(C(=O)CC[C@]12C)SC(=O)C AJPSTLTYGUDWEO-FHSUWLEUSA-N 79698 InChI=1S/C24H34O4S/c1-5-21(27)28-20-9-8-16-15-6-7-18-22(29-14(2)25)19(26)11-13-23(18,3)17(15)10-12-24(16,20)4/h15-17,20H,5-13H2,1-4H3/t15-,16-,17-,20-,23+,24-/m0/s1 C15180 cpd10875 MNXM89099 Wortmannin Wortmannin C23H24O8 428 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC[C@H]1OC(=O)c2c3[C@@]1(C)C1=C(C(=O)c3oc2)[C@H]2[C@@](C[C@H]1OC(=O)C)(C)C(=O)CC2 QDLHCMPXEPAAMD-QAIWCSMKSA-N 52289 InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1 C15181 CPD-11924 cpd10876 MNXM83567 CCI 779 CCI 779 C56H87NO16 1029 ModelSEED 0 1 0 null 0 -345.42 4.22648 null null null CO[C@@H]1C[C@@H](CC[C@H]1OC(=O)C(CO)(CO)C)C[C@H]([C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C1)C)/C)O)OC)C)C)/C)C CBPNZQVSJQDFBE-FUXHJELOSA-N HMDB15632 79699 InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1 C15182 cpd10877 MNXM42293 AP 23573 AP 23573 C53H84NO14P 989 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1C[C@@H](CC[C@H]1OP(=O)(C)C)C[C@H]([C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C1)C)/C)O)OC)C)C)/C)C BUROJSBIWGDYCN-GAUTUEMISA-N 79700 InChI=1S/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3/b15-13+,18-14+,33-19+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1 C15183 cpd10878 MNXM33713 6alpha-Methyltestosterone 6alpha-Methyltestosterone C20H30O2 302 ModelSEED 0 1 0 null 0 -26.98 6.81958 null null null O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C QRHBXQAFGLVWFW-JQMFHEMUSA-N 79701 InChI=1S/C20H30O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h11-12,14-16,18,22H,4-10H2,1-3H3/t12-,14-,15-,16-,18-,19+,20-/m0/s1 C15184 cpd10879 MNXM35534 11-Deoxyprednisone acetate 11-Deoxyprednisone acetate C23H30O5 386 ModelSEED 0 1 0 null 0 -119.38 6.83967 null null null CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C WVRZJAMAOJQSRN-JZTHCNPZSA-N 79702 InChI=1S/C23H30O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h6,9,12,17-19,27H,4-5,7-8,10-11,13H2,1-3H3/t17-,18+,19+,21+,22+,23+/m1/s1 C15185 cpd10880 MNXM38321 5alpha,17alpha-Pregn-2-en-20-yn-17-ol acetate 5alpha,17alpha-Pregn-2-en-20-yn-17-ol acetate C23H32O2 340 ModelSEED 0 1 0 null 0 68.2 8.88777 null null null C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC=CC2)OC(=O)C SQRBBVVZRKZEPF-OWNQEUAMSA-N 79703 InChI=1S/C23H32O2/c1-5-23(25-16(2)24)15-12-20-18-10-9-17-8-6-7-13-21(17,3)19(18)11-14-22(20,23)4/h1,6-7,17-20H,8-15H2,2-4H3/t17-,18-,19+,20+,21+,22+,23+/m1/s1 C15186 cpd10881 MNXM33187 11beta,12beta-Epoxyprogesterone 11beta,12beta-Epoxyprogesterone C21H28O3 328 ModelSEED 0 1 0 null 0 -38.9 7.65158 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@H]2O[C@H]2[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C WHJDKVBASZLKNZ-LBZTYHDASA-N 79704 InChI=1S/C21H28O3/c1-11(22)15-6-7-16-14-5-4-12-10-13(23)8-9-20(12,2)17(14)18-19(24-18)21(15,16)3/h10,14-19H,4-9H2,1-3H3/t14-,15+,16-,17+,18+,19+,20-,21+/m0/s1 C15187 cpd10882 MNXM33821 19-Nor-5alpha-pregnane-3,20-dione 19-Nor-5alpha-pregnane-3,20-dione C20H30O2 302 ModelSEED 0 1 0 null 0 -23.23 5.4319 null null null O=C1CC[C@H]2[C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C DOIUYMHEABAPBH-VDMKTYGSSA-N 79705 InChI=1S/C20H30O2/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h13,15-19H,3-11H2,1-2H3/t13-,15-,16+,17+,18+,19-,20+/m0/s1 C15188 cpd10883 MNXM36194 3-(p-Chlorophenyl)coumarin 3-(p-Chlorophenyl)coumarin C15H9ClO2 256 ModelSEED 0 1 0 null 0 -2.53 2.22044 null null null Clc1ccc(cc1)c1cc2ccccc2oc1=O BNYLKZRNTGQYAY-UHFFFAOYSA-N 79706 InChI=1S/C15H9ClO2/c16-12-7-5-10(6-8-12)13-9-11-3-1-2-4-14(11)18-15(13)17/h1-9H C15189 cpd10884 MNXM33300 12alpha-Methylpregna-4,9(11)-diene-3,20-dione 12alpha-Methylpregna-4,9(11)-diene-3,20-dione C22H30O2 326 ModelSEED 0 1 0 null 0 1.85 6.7393 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1C2=C[C@H](C)[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C JPIUWRVPCMVEFM-JCLYDMDCSA-N 79707 InChI=1S/C22H30O2/c1-13-11-20-17(19-8-7-18(14(2)23)22(13,19)4)6-5-15-12-16(24)9-10-21(15,20)3/h11-13,17-19H,5-10H2,1-4H3/t13-,17-,18+,19-,21-,22+/m0/s1 C15190 cpd10885 MNXM30552 2-Isopropyl-3-(4-hydroxybenzoyl)benzofuran 2-Isopropyl-3-(4-hydroxybenzoyl)benzofuran C18H16O3 280 ModelSEED 0 1 0 null 0 -23.49 2.22676 null null null Oc1ccc(cc1)C(=O)c1c(oc2c1cccc2)C(C)C XAQBOJLRKOBRFJ-UHFFFAOYSA-N 79708 InChI=1S/C18H16O3/c1-11(2)18-16(14-5-3-4-6-15(14)21-18)17(20)12-7-9-13(19)10-8-12/h3-11,19H,1-2H3 C15191 cpd10886 MNXM39646 9beta,11beta-Epoxy-17beta-hydroxy-17-methylandrost-4-en-3-one 9beta,11beta-Epoxy-17beta-hydroxy-17-methylandrost-4-en-3-one C20H28O3 316 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@]32O[C@H]3C[C@]2([C@H]1CC[C@]2(C)O)C)C BJYNFFFDYZKDTE-NPBKEMFKSA-N 79709 InChI=1S/C20H28O3/c1-17-8-6-13(21)10-12(17)4-5-15-14-7-9-19(3,22)18(14,2)11-16-20(15,17)23-16/h10,14-16,22H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20+/m0/s1 C15192 cpd10887 MNXM34760 2-[3-Ethyl-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]phenol 2-[3-Ethyl-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]phenol C18H18N2O2 294 ModelSEED 0 1 0 null 0 40.36 2.23609 null null null CCc1[nH]nc(c1c1ccccc1O)c1ccc(cc1)OC ODGRMKHYFIFZML-UHFFFAOYSA-N 73970 InChI=1S/C18H18N2O2/c1-3-15-17(14-6-4-5-7-16(14)21)18(20-19-15)12-8-10-13(22-2)11-9-12/h4-11,21H,3H2,1-2H3,(H,19,20) C15193 cpd10888 MNXM42067 9(11)-Dehydroandrostenedione 9(11)-Dehydroandrostenedione C19H24O2 284 ModelSEED 0 1 0 null 0 0.95 6.7901 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1C2=CC[C@]2([C@H]1CCC2=O)C)C HJTUINCBGMVXOB-LNMJFAINSA-N 79710 InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h8,11,14-15H,3-7,9-10H2,1-2H3/t14-,15-,18-,19-/m0/s1 C15194 cpd10889 MNXM60688 LY 294002 LY 294002 C19H17NO3 307 ModelSEED 0 1 0 null 0 15.46 2.88097 null null null O=c1cc(oc2c1cccc2c1ccccc1)N1CCOCC1 CZQHHVNHHHRRDU-UHFFFAOYSA-N 65329 InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2 C15195 cpd10890 MNXM36044 3,4-Dihydro-8,9-dihydroxy-1(2H)-anthracenone 3,4-Dihydro-8,9-dihydroxy-1(2H)-anthracenone C14H12O3 228 ModelSEED 0 1 0 null 0 -57.999 2.52608 null null null O=C1CCCc2c1c(O)c1c(c2)cccc1O IFADZYPDPVTFAT-UHFFFAOYSA-N 79711 InChI=1S/C14H12O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1,3,5,7,15,17H,2,4,6H2 C15196 cpd10891 MNXM33732 17beta-Pyrazol-3-ylandrost-5-en-3beta-ol 17beta-Pyrazol-3-ylandrost-5-en-3beta-ol C22H32N2O 340 ModelSEED 0 1 0 null 0 48.52 6.98301 null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2c2cc[nH]n2)C)C1)C XUSSDKMAUSOQSK-SPHVDITISA-N 79712 InChI=1S/C22H32N2O/c1-21-10-7-15(25)13-14(21)3-4-16-17-5-6-19(20-9-12-23-24-20)22(17,2)11-8-18(16)21/h3,9,12,15-19,25H,4-8,10-11,13H2,1-2H3,(H,23,24)/t15-,16-,17-,18-,19+,21-,22-/m0/s1 C15197 cpd10892 MNXM36433 3-Ethyl-5alpha-androstane-3alpha,17beta-diol 3-Ethyl-5alpha-androstane-3alpha,17beta-diol C21H36O2 320 ModelSEED 0 1 0 null 0 -49.08 7.19555 null null null CC[C@@]1(O)CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C LLYZBWQKINZAKR-UAMJIQGISA-N 79713 InChI=1S/C21H36O2/c1-4-21(23)12-11-19(2)14(13-21)5-6-15-16-7-8-18(22)20(16,3)10-9-17(15)19/h14-18,22-23H,4-13H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-,21+/m0/s1 C15198 cpd10893 MNXM36439 3-Ethynyl-5alpha-androstane-3beta,17beta-diol 3-Ethynyl-5alpha-androstane-3beta,17beta-diol C21H32O2 316 ModelSEED 0 1 0 null 0 55.25 8.91958 null null null C#C[C@]1(O)CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C FOCZFVYLRBKYGM-QKSWPAOXSA-N 79714 InChI=1S/C21H32O2/c1-4-21(23)12-11-19(2)14(13-21)5-6-15-16-7-8-18(22)20(16,3)10-9-17(15)19/h1,14-18,22-23H,5-13H2,2-3H3/t14-,15-,16-,17-,18-,19-,20-,21-/m0/s1 C15199 cpd10894 MNXM39647 9beta,11beta-Epoxyandrost-4-ene-3,17-dione 9beta,11beta-Epoxyandrost-4-ene-3,17-dione C19H24O3 300 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@]32O[C@H]3C[C@]2([C@H]1CCC2=O)C)C RDZRMCWJXAYYAO-SMVSCOHQSA-N 79715 InChI=1S/C19H24O3/c1-17-10-16-19(22-16)14(13(17)5-6-15(17)21)4-3-11-9-12(20)7-8-18(11,19)2/h9,13-14,16H,3-8,10H2,1-2H3/t13-,14-,16-,17-,18-,19+/m0/s1 C15200 cpd10895 MNXM38393 5beta-Estrane-3alpha,17beta-diol 5beta-Estrane-3alpha,17beta-diol C18H30O2 278 ModelSEED 0 1 0 null 0 -39.24 5.43651 null null null O[C@@H]1CC[C@H]2[C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C QNKATSBSLLYTMH-QPZWGXJQSA-N 79716 InChI=1S/C18H30O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-17,19-20H,2-10H2,1H3/t11-,12-,13+,14-,15-,16+,17+,18+/m1/s1 C15201 cpd10897 MNXM38697 6-Hydroxy-2'-methoxyflavone 6-Hydroxy-2'-methoxyflavone C16H12O4 268 ModelSEED 0 1 0 null 0 -53.91 2.24933 null null null COc1ccccc1c1cc(=O)c2c(o1)ccc(c2)O OOGPSPVFDWHSGX-UHFFFAOYSA-N 79718 InChI=1S/C16H12O4/c1-19-14-5-3-2-4-11(14)16-9-13(18)12-8-10(17)6-7-15(12)20-16/h2-9,17H,1H3 C15203 cpd10898 MNXM4314 3'-Hydroxyflavanone 3'-Hydroxyflavanone C15H12O3 240 ModelSEED 0 1 0 null 0 -34.85 2.0582 null null null Oc1cccc(c1)[CH]1CC(=O)c2c(O1)cccc2 JVSPTYZZNUXJHN-UHFFFAOYSA-N 48022;48024 InChI=1S/C15H12O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-8,15-16H,9H2 C15204 3-Hydroxy-Flavanones cpd10899 MNXM50877 DIBP DIBP C16H22O4 278 ModelSEED 0 1 0 null 0 -121.28 1.40421 null null null CC(COC(=O)c1ccccc1C(=O)OCC(C)C)C MGWAVDBGNNKXQV-UHFFFAOYSA-N HMDB13835 79053 InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3 C15205 cpd10900 MNXM36002 3,3-Bis(4-hydroxyphenyl)pentane 3,3-Bis(4-hydroxyphenyl)pentane C17H20O2 256 ModelSEED 0 1 0 null 0 -12.7 1.75746 null null null CCC(c1ccc(cc1)O)(c1ccc(cc1)O)CC RKSBPFMNOJWYSB-UHFFFAOYSA-N 79719 InChI=1S/C17H20O2/c1-3-17(4-2,13-5-9-15(18)10-6-13)14-7-11-16(19)12-8-14/h5-12,18-19H,3-4H2,1-2H3 C15206 cpd10901 MNXM33674 Estradiol 3-glucuronide 17beta-sulfate Estradiol 3-glucuronide 17beta-sulfate C24H30O11S 526 ModelSEED -2 1 0 null 0 -339.74 4.68039 null null null [O-]C(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CC[C@@H]3OS(=O)(=O)[O-])C)[C@@H]([C@H]([C@@H]1O)O)O XZXBPAODZJETKT-QXYWQCSFSA-L 79720 InChI=1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(33-23-20(27)18(25)19(26)21(34-23)22(28)29)10-11(13)2-4-15(14)16(24)6-7-17(24)35-36(30,31)32/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/p-2/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1 C15207 cpd10902 MNXM44448 Bisphenol A propoxylate Bisphenol A propoxylate C21H28O4 344 ModelSEED 0 1 0 null 0 -56.24 1.99768 null null null C[CH](COc1ccc(cc1)C(c1ccc(cc1)OC[CH](O)C)(C)C)O MIUUNYUUEFHIHM-UHFFFAOYSA-N 79721 InChI=1S/C21H28O4/c1-15(22)13-24-19-9-5-17(6-10-19)21(3,4)18-7-11-20(12-8-18)25-14-16(2)23/h5-12,15-16,22-23H,13-14H2,1-4H3 C15208 cpd10903 MNXM44452 Bisphenol A ethoxylate diacrylate Bisphenol A ethoxylate diacrylate C25H28O6 424 ModelSEED 0 1 0 null 0 -87.22 2.31298 null null null C=CC(=O)OCCOc1ccc(cc1)C(c1ccc(cc1)OCCOC(=O)C=C)(C)C XWUNIDGEMNBBAQ-UHFFFAOYSA-N 79722 InChI=1S/C25H28O6/c1-5-23(26)30-17-15-28-21-11-7-19(8-12-21)25(3,4)20-9-13-22(14-10-20)29-16-18-31-24(27)6-2/h5-14H,1-2,15-18H2,3-4H3 C15209 cpd10904 MNXM32010 1,1-Bis(4-hydroxyphenyl)propane 1,1-Bis(4-hydroxyphenyl)propane C15H16O2 228 ModelSEED 0 1 0 null 0 -12.71 1.72177 null null null CC[CH](c1ccc(cc1)O)c1ccc(cc1)O YKPAABNCNAGAAJ-UHFFFAOYSA-N 79723 InChI=1S/C15H16O2/c1-2-15(11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,15-17H,2H2,1H3 C15210 cpd10905 MNXM37102 4,4-Bis(4-hydroxyphenyl)heptane 4,4-Bis(4-hydroxyphenyl)heptane C19H24O2 284 ModelSEED 0 1 0 null 0 -9.46 1.78358 null null null CCCC(c1ccc(cc1)O)(c1ccc(cc1)O)CCC MLDIQALUMKMHCC-UHFFFAOYSA-N 79724 InChI=1S/C19H24O2/c1-3-13-19(14-4-2,15-5-9-17(20)10-6-15)16-7-11-18(21)12-8-16/h5-12,20-21H,3-4,13-14H2,1-2H3 C15211 cpd10906 MNXM34300 2,2',5-Trichloro-4-hydroxybiphenyl 2,2',5-Trichloro-4-hydroxybiphenyl C12H7Cl3O 272 ModelSEED 0 1 0 null 0 7.64 2.4231 null null null Clc1cc(O)c(cc1c1ccccc1Cl)Cl BGKASHGJDDQEFI-UHFFFAOYSA-M 79725 InChI=1S/C12H7Cl3O/c13-9-4-2-1-3-7(9)8-5-11(15)12(16)6-10(8)14/h1-6,16H/p-1 C15212 cpd10907 MNXM34273 2,2',3',4,4',5,5'-Heptachloro-3-biphenylol 2,2',3',4,4',5,5'-Heptachloro-3-biphenylol C12H2Cl7O 407 ModelSEED -1 1 0 null 0 2.58 4.63722 null null null Clc1cc(c(c(c1Cl)[O-])Cl)c1cc(Cl)c(c(c1Cl)Cl)Cl JCUBQOKFGUXHFL-UHFFFAOYSA-M 79726 InChI=1S/C12H3Cl7O/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2,20H/p-1 C15213 cpd10908 MNXM41311 alpha-HCH alpha-HCH C6H6Cl6 288 ModelSEED 0 1 0 null 0 -20.64 4.38202 null null null Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@@H]([C@H]([C@H]1Cl)Cl)Cl JLYXXMFPNIAWKQ-SHFUYGGZSA-N 39096 InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4-,5+,6+/m1/s1 C15214 cpd10909 MNXM36519 3-Hydroxyestra-1,3,5(10)-trien-16-one 3-Hydroxyestra-1,3,5(10)-trien-16-one C18H22O2 270 ModelSEED 0 1 0 null 0 -16.98 4.32493 null null null O=C1C[C@@H]2[C@](C1)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O VUQQUDLAAJRNMK-ZJPYXAASSA-N 79727 InChI=1S/C18H22O2/c1-18-7-6-15-14-5-3-12(19)8-11(14)2-4-16(15)17(18)9-13(20)10-18/h3,5,8,15-17,19H,2,4,6-7,9-10H2,1H3/t15-,16-,17+,18-/m1/s1 C15215 cpd10910 MNXM36609 3-Methoxyestriol 3-Methoxyestriol C19H26O3 302 ModelSEED 0 1 0 null 0 -48.73 4.28778 null null null COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C UHQGCIIQUZBJAE-QKDSSNGWSA-N 79728 InChI=1S/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17-,18+,19+/m1/s1 C15216 cpd10911 MNXM37264 3-(p-Phenyl)-4-(p-tolyl)hexane 3-(p-Phenyl)-4-(p-tolyl)hexane C19H24O 268 ModelSEED 0 1 0 null 0 28.19 1.76218 null null null CC[CH]([CH](c1ccc(cc1)C)CC)c1ccc(cc1)O AUWUNEDFGHJFBH-UHFFFAOYSA-N 79729 InChI=1S/C19H24O/c1-4-18(15-8-6-14(3)7-9-15)19(5-2)16-10-12-17(20)13-11-16/h6-13,18-20H,4-5H2,1-3H3 C15217 cpd10912 MNXM34294 2,2',4,4'-Tetrahydroxybenzil 2,2',4,4'-Tetrahydroxybenzil C14H10O6 274 ModelSEED 0 1 0 null 0 -152.16 2.21366 null null null Oc1ccc(c(c1)O)C(=O)C(=O)c1ccc(cc1O)O NGWYJYHAFLMHNW-UHFFFAOYSA-L 79730 InChI=1S/C14H10O6/c15-7-1-3-9(11(17)5-7)13(19)14(20)10-4-2-8(16)6-12(10)18/h1-6,15-18H/p-2 C15218 cpd10913 MNXM34617 2,6-Dimethylhexestrol 2,6-Dimethylhexestrol C20H26O2 298 ModelSEED 0 1 0 null 0 -12.92 2.15194 null null null CC[CH](c1c(C)cc(cc1C)O)[CH](c1ccc(cc1)O)CC UKIFASJPXHGWFX-UHFFFAOYSA-N 79731 InChI=1S/C20H26O2/c1-5-18(15-7-9-16(21)10-8-15)19(6-2)20-13(3)11-17(22)12-14(20)4/h7-12,18-19,21-22H,5-6H2,1-4H3 C15219 cpd10914 MNXM9801 2-Chloro-p-cresol 2-Chloro-p-cresol C7H7ClO 142 ModelSEED 0 1 0 null 0 -16.89 1.12652 null null null Cc1ccc(c(c1)Cl)O AQJFATAFTQCRGC-UHFFFAOYSA-N 79732 InChI=1S/C7H7ClO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3 C15220 CPD-10649 cpd10915 MNXM50881 Diisononyl phthalate Diisononyl phthalate C26H42O4 418 ModelSEED 0 1 0 null 0 -105.08 1.74672 null null null CC(CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C)C HBGGXOJOCNVPFY-UHFFFAOYSA-N 35459 InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3 C15221 cpd10916 MNXM36127 3,6,4'-Trihydroxyflavone 3,6,4'-Trihydroxyflavone C15H9O5 269 ModelSEED -1 1 0 null 0 -98.12 2.47152 null null null Oc1ccc(cc1)c1oc2ccc(cc2c(=O)c1O)O QUPHEKFURGDWME-UHFFFAOYSA-N 79733 InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-7-10(17)5-6-12(11)20-15/h1-7,16-17,19H C15222 cpd10918 MNXM87780 Tributyltin chloride Tributyltin chloride C12H27ClSn 325 ModelSEED 3 1 0 null 0 10000000 10000000 null null null CCCC[Sn](CCCC)(CCCC)Cl GCTFWCDSFPMHHS-UHFFFAOYSA-M 79734 InChI=1S/3C4H9.ClH.Sn/c3*1-3-4-2;;/h3*1,3-4H2,2H3;1H;/q;;;;+1/p-1 C15224 cpd10919 MNXM113501 Thallium chloride Thallium chloride ClTl 239 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cl.[Tl+] GBECUEIQVRDUKB-RYDPDVNUSA-M HMDB13724 32213;37117 InChI=1S/ClH.Tl/h1H;/q;+1/p-1/i;1-3 C15226 cpd10920 MNXM160415 Potassium dichromate Potassium dichromate Cr2O7 216 ModelSEED 8 1 0 null 0 10000000 10000000 null null null O[Cr](=O)(=O)O[Cr](=O)(=O)O.[K].[K] KMUONIBRACKNSN-UHFFFAOYSA-N 53444 InChI=1S/2Cr.2K.7O/q;;2*+1;;;;;;2*-1 C15227 cpd10921 MNXM44091 17beta-Acetylestradiol 17beta-Acetylestradiol C20H26O3 314 ModelSEED 0 1 0 null 0 -60.99 4.34513 null null null CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O QAHOQNJVHDHYRN-SLHNCBLASA-N 79735 InChI=1S/C20H26O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1 C15228 cpd10922 MNXM145508 Ziram Ziram C6H12N2S4 240 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Zn] DUBNHZYBDBBJHD-UHFFFAOYSA-L 79736 InChI=1S/2C3H7NS2.Zn/c2*1-4(2)3(5)6;/h2*1-2H3,(H,5,6);/q;;+2/p-2 C15229 cpd10923 MNXM57688 IBP IBP C13H21O3PS 288 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(OP(=O)(OC(C)C)SCc1ccccc1)C FCOAHACKGGIURQ-UHFFFAOYSA-N HMDB31768 79737 InChI=1S/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3 C15230 cpd10924 MNXM45165 Cadmium chloride Cadmium chloride CdCl2 182 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Cl.Cl.[Cd+2] YKYOUMDCQGMQQO-UHFFFAOYSA-L 35456 InChI=1S/Cd.2ClH/h;2*1H/q+2;;/p-2 C15233 CPD0-1355 cpd10925 MNXM59847 Lead nitrate Lead nitrate Pb 207 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]N(=O)=O.[O-]N(=O)=O.[Pb] RLJMLMKIBZAXJO-UHFFFAOYSA-N 37187 InChI=1S/2NO3.Pb/c2*2-1(3)4;/q2*-1;+2 C15234 cpd10926 MNXM722189 Trichlorostibine Trichlorostibine Cl3Sb 227 ModelSEED 2 1 0 null 0 10000000 10000000 null null null Cl[Sb](Cl)Cl InChI=1S/Cl3H3.Sb/h3*1H;/q;;;+3 cpd10927 MNXM39356 8-Hydroxy-2,3,4-trichlorodibenzofuran 8-Hydroxy-2,3,4-trichlorodibenzofuran C12H5Cl3O2 286 ModelSEED 0 1 0 null 0 -23.75 3.29233 null null null Oc1ccc2c(c1)c1cc(Cl)c(c(c1o2)Cl)Cl WRNMERBQJJGYCV-UHFFFAOYSA-N 79738 InChI=1S/C12H5Cl3O2/c13-8-4-7-6-3-5(16)1-2-9(6)17-12(7)11(15)10(8)14/h1-4,16H C15236 cpd10928 MNXM39357 8-Chloro-2-dibenzofuranol 8-Chloro-2-dibenzofuranol C12H7ClO2 218 ModelSEED 0 1 0 null 0 -16.87 2.85227 null null null Oc1ccc2c(c1)c1cc(Cl)ccc1o2 AQUURYCVTGVYBO-UHFFFAOYSA-N 79739 InChI=1S/C12H7ClO2/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-6,14H C15237 cpd10929 MNXM39360 4,6,7-Trichloro-2-dibenzofuranol 4,6,7-Trichloro-2-dibenzofuranol C12H5Cl3O2 286 ModelSEED 0 1 0 null 0 -25.67 3.23407 null null null Oc1cc(Cl)c2c(c1)c1ccc(c(c1o2)Cl)Cl YLPGDDLRALHEGY-UHFFFAOYSA-N 79740 InChI=1S/C12H5Cl3O2/c13-8-2-1-6-7-3-5(16)4-9(14)11(7)17-12(6)10(8)15/h1-4,16H C15238 cpd10930 MNXM39362 6,7-Dichloro-2-dibenzofuranol 6,7-Dichloro-2-dibenzofuranol C12H6Cl2O2 252 ModelSEED 0 1 0 null 0 -20.31 3.01073 null null null Oc1ccc2c(c1)c1ccc(c(c1o2)Cl)Cl QEQWUOYIDHZUEL-UHFFFAOYSA-N 79741 InChI=1S/C12H6Cl2O2/c13-9-3-2-7-8-5-6(15)1-4-10(8)16-12(7)11(9)14/h1-5,15H C15239 cpd10931 MNXM38703 6,7-Dichloro-4-dibenzofuranol 6,7-Dichloro-4-dibenzofuranol C12H6Cl2O2 252 ModelSEED 0 1 0 null 0 -20.31 3.01073 null null null Clc1ccc2c(c1Cl)oc1c2cccc1O DJNLKKVISQXLCZ-UHFFFAOYSA-N 79742 InChI=1S/C12H6Cl2O2/c13-8-5-4-7-6-2-1-3-9(15)11(6)16-12(7)10(8)14/h1-5,15H C15240 cpd10932 MNXM39363 7-Chloro-2-dibenzofuranol 7-Chloro-2-dibenzofuranol C12H7ClO2 218 ModelSEED 0 1 0 null 0 -16.87 2.85227 null null null Clc1ccc2c(c1)oc1c2cc(cc1)O ZLLZJWZFKKBNDP-UHFFFAOYSA-N 79743 InChI=1S/C12H7ClO2/c13-7-1-3-9-10-6-8(14)2-4-11(10)15-12(9)5-7/h1-6,14H C15241 cpd10933 MNXM39311 8-Chloro-2,7-dibenzofurandiol 8-Chloro-2,7-dibenzofurandiol C12H7ClO3 234 ModelSEED 0 1 0 null 0 -56.35 2.90708 null null null Oc1ccc2c(c1)c1cc(Cl)c(cc1o2)O IRPYRTZTPXYMQI-UHFFFAOYSA-M 79744 InChI=1S/C12H7ClO3/c13-9-4-8-7-3-6(14)1-2-11(7)16-12(8)5-10(9)15/h1-5,14-15H/p-1 C15242 cpd10934 MNXM36481 2,8-Dichloro-3-dibenzofuranol 2,8-Dichloro-3-dibenzofuranol C12H6Cl2O2 252 ModelSEED 0 1 0 null 0 -22.23 2.98961 null null null Clc1ccc2c(c1)c1cc(Cl)c(cc1o2)[O-] JJGRAQAFEHZQKC-UHFFFAOYSA-M 79745 InChI=1S/C12H6Cl2O2/c13-6-1-2-11-7(3-6)8-4-9(14)10(15)5-12(8)16-11/h1-5,15H/p-1 C15243 cpd10935 MNXM39105 2,4,7,8,9-Pentachloro-3-dibenzofuranol 2,4,7,8,9-Pentachloro-3-dibenzofuranol C12H2Cl5O2 353 ModelSEED -1 1 0 null 0 -25.77 4.0327 null null null [O-]c1c(Cl)cc2c(c1Cl)oc1c2c(Cl)c(c(c1)Cl)Cl DLGPRCXDKCFDCG-UHFFFAOYSA-M 79746 InChI=1S/C12H3Cl5O2/c13-4-2-6-7(9(16)8(4)15)3-1-5(14)11(18)10(17)12(3)19-6/h1-2,18H/p-1 C15244 cpd10936 MNXM39107 6,7-Dichloro-3-dibenzofuranol 6,7-Dichloro-3-dibenzofuranol C12H6Cl2O2 252 ModelSEED 0 1 0 null 0 -20.31 3.01073 null null null Oc1ccc2c(c1)oc1c2ccc(c1Cl)Cl KDDOMWMUWCVKBL-UHFFFAOYSA-N 79747 InChI=1S/C12H6Cl2O2/c13-9-4-3-8-7-2-1-6(15)5-10(7)16-12(8)11(9)14/h1-5,15H C15245 cpd10937 MNXM39593 6,7-Dichloro-1-dibenzofuranol 6,7-Dichloro-1-dibenzofuranol C12H6Cl2O2 252 ModelSEED 0 1 0 null 0 -20.31 3.01073 null null null Clc1ccc2c(c1Cl)oc1c2c(O)ccc1 AXMITDHZDYKPEO-UHFFFAOYSA-N 79748 InChI=1S/C12H6Cl2O2/c13-7-5-4-6-10-8(15)2-1-3-9(10)16-12(6)11(7)14/h1-5,15H C15246 cpd10938 MNXM39591 4,8-Dichloro-1-dibenzofuranol 4,8-Dichloro-1-dibenzofuranol C12H6Cl2O2 252 ModelSEED 0 1 0 null 0 -22.23 2.98961 null null null Clc1ccc2c(c1)c1c(O)ccc(c1o2)Cl OWUKZTGSLORTKY-UHFFFAOYSA-N 79749 InChI=1S/C12H6Cl2O2/c13-6-1-4-10-7(5-6)11-9(15)3-2-8(14)12(11)16-10/h1-5,15H C15247 cpd10939 MNXM37481 2',3,5,5'-Tetrachloro-4-biphenylol 2',3,5,5'-Tetrachloro-4-biphenylol C12H5Cl4O 305 ModelSEED -1 1 0 null 0 10.98 3.00438 null null null Clc1ccc(c(c1)c1cc(Cl)c(c(c1)Cl)[O-])Cl XKKCINSXSUTMIS-UHFFFAOYSA-M 79750 InChI=1S/C12H6Cl4O/c13-7-1-2-9(14)8(5-7)6-3-10(15)12(17)11(16)4-6/h1-5,17H/p-1 C15248 cpd10940 MNXM34658 2-(3,5-Dichlorophenylcarbamoyl)-1,2-dimethylcyclopropane-1- carboxylic acid 2-(3,5-Dichlorophenylcarbamoyl)-1,2-dimethylcyclopropane-1- carboxylic acid C13H12Cl2NO3 300 ModelSEED -1 1 0 null 0 -69.8 2.33545 null null null O=C(C1(C)CC1(C)C(=O)[O-])Nc1cc(Cl)cc(c1)Cl KIHJEJVWUXTXPZ-UHFFFAOYSA-M 79751 InChI=1S/C13H13Cl2NO3/c1-12(6-13(12,2)11(18)19)10(17)16-9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3,(H,16,17)(H,18,19)/p-1 C15249 cpd10941 MNXM36180 Hydroxylinuron Hydroxylinuron C8H8Cl2N2O2 234 ModelSEED 0 1 0 null 0 -44.45 2.00291 null null null O=C(N(O)C)Nc1ccc(c(c1)Cl)Cl VRPNGDJYUJPTQH-UHFFFAOYSA-N 79752 InChI=1S/C8H8Cl2N2O2/c1-12(14)8(13)11-5-2-3-6(9)7(10)4-5/h2-4,14H,1H3,(H,11,13) C15250 cpd10942 MNXM36339 3-Aza-A-homocholest-4a-en-4-one 3-Aza-A-homocholest-4a-en-4-one C27H45NO 399 ModelSEED 0 1 0 null 0 12.46 6.92987 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)NCC[C@]12C)C)C FKEMOURCBNXSDQ-HZPUXBNGSA-N 79753 InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)22-11-12-23-21-10-9-20-17-25(29)28-16-15-26(20,4)24(21)13-14-27(22,23)5/h17-19,21-24H,6-16H2,1-5H3,(H,28,29)/t19-,21+,22-,23+,24+,26+,27-/m1/s1 C15251 cpd10943 MNXM33706 4,5alpha-Dihydro-4alpha-methyltestosterone 4,5alpha-Dihydro-4alpha-methyltestosterone C20H32O2 304 ModelSEED 0 1 0 null 0 -44.81 7.12266 null null null O=C1CC[C@]2([C@H]([C@@H]1C)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C XHGXHTGXZKYMDE-VDBAHQDGSA-N 79754 InChI=1S/C20H32O2/c1-12-14-5-4-13-15-6-7-18(22)20(15,3)10-8-16(13)19(14,2)11-9-17(12)21/h12-16,18,22H,4-11H2,1-3H3/t12-,13-,14-,15-,16-,18-,19-,20-/m0/s1 C15252 cpd10944 MNXM33574 16beta-Fluorotestosterone propionate 16beta-Fluorotestosterone propionate C22H31FO3 362 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC(=O)O[C@H]1[C@@H](F)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C AFBZBYQKIMBONK-RNXAVOFCSA-N 79755 InChI=1S/C22H31FO3/c1-4-19(25)26-20-18(23)12-17-15-6-5-13-11-14(24)7-9-21(13,2)16(15)8-10-22(17,20)3/h11,15-18,20H,4-10,12H2,1-3H3/t15-,16+,17+,18+,20+,21+,22+/m1/s1 C15253 cpd10945 MNXM36220 3-Allyloxyestriol 3-Allyloxyestriol C21H28O3 328 ModelSEED 0 1 0 null 0 -23.79 4.30268 null null null C=CCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C GVKVGOGUDSJCLX-YQPXSLGVSA-N 79756 InChI=1S/C21H28O3/c1-3-10-24-14-5-7-15-13(11-14)4-6-17-16(15)8-9-21(2)18(17)12-19(22)20(21)23/h3,5,7,11,16-20,22-23H,1,4,6,8-10,12H2,2H3/t16-,17-,18+,19-,20+,21+/m1/s1 C15254 cpd10946 MNXM32857 1-Methylestra-1,3,5(10),6-tetraene-3,17beta-diol 1-Methylestra-1,3,5(10),6-tetraene-3,17beta-diol C19H24O2 284 ModelSEED 0 1 0 null 0 -19.43 4.27102 null null null Oc1cc(C)c2c(c1)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C WCHXTGUTQVBYIP-QSUVVDIXSA-N 79757 InChI=1S/C19H24O2/c1-11-9-13(20)10-12-3-4-14-15(18(11)12)7-8-19(2)16(14)5-6-17(19)21/h3-4,9-10,14-17,20-21H,5-8H2,1-2H3/t14-,15+,16+,17+,19+/m1/s1 C15255 cpd10947 MNXM38968 6alpha-Fluoro-17-hydroxycorticosterone 21-acetate 6alpha-Fluoro-17-hydroxycorticosterone 21-acetate C23H31FO6 422 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)CC[C@]12C)F IXQXTLBVUAXXNT-APRQOCPKSA-N 79758 InChI=1S/C23H31FO6/c1-12(25)30-11-19(28)23(29)7-5-15-14-9-17(24)16-8-13(26)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h8,14-15,17-18,20,27,29H,4-7,9-11H2,1-3H3/t14-,15-,17-,18-,20+,21-,22-,23-/m0/s1 C15256 cpd10948 MNXM33726 Prenortestosterone Prenortestosterone C18H26O2 274 ModelSEED 0 1 0 null 0 -4.48 4.78742 null null null O=C1CCC2=C(C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C BAZGVDKAIHZPOH-ZBRFXRBCSA-N 79759 InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h14-17,20H,2-10H2,1H3/t14-,15-,16+,17+,18+/m1/s1 C15257 cpd10949 MNXM33694 2alpha-Methyl-19-nortestosterone 2alpha-Methyl-19-nortestosterone C19H28O2 288 ModelSEED 0 1 0 null 0 -16.84 4.8117 null null null O=C1C=C2CC[C@@H]3[C@@H]([C@H]2C[C@H]1C)CC[C@]1([C@H]3CC[C@@H]1O)C KJERLNHLVKUCEM-VMBOHXENSA-N 79760 InChI=1S/C19H28O2/c1-11-9-15-12(10-17(11)20)3-4-14-13(15)7-8-19(2)16(14)5-6-18(19)21/h10-11,13-16,18,21H,3-9H2,1-2H3/t11-,13+,14-,15+,16+,18+,19+/m1/s1 C15258 cpd10950 MNXM33688 2alpha,17-Dimethyl-19-nortestosterone 2alpha,17-Dimethyl-19-nortestosterone C20H30O2 302 ModelSEED 0 1 0 null 0 -18.16 4.82164 null null null O=C1C=C2CC[C@@H]3[C@@H]([C@H]2C[C@H]1C)CC[C@]1([C@H]3CC[C@]1(C)O)C JQIGNJUHWXILBM-OHLKBTDQSA-N 79761 InChI=1S/C20H30O2/c1-12-10-16-13(11-18(12)21)4-5-15-14(16)6-8-19(2)17(15)7-9-20(19,3)22/h11-12,14-17,22H,4-10H2,1-3H3/t12-,14+,15-,16+,17+,19+,20+/m1/s1 C15259 cpd10951 MNXM38399 5beta-Pregn-11-ene-3,20-dione 5beta-Pregn-11-ene-3,20-dione C21H30O2 314 ModelSEED 0 1 0 null 0 -22.81 7.07369 null null null O=C1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C=C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C ZQTJQOPWOKKYDC-XWOJZHJZSA-N 79762 InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,11,14,16-19H,4-8,10,12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1 C15260 cpd10952 MNXM52609 16beta-Estradiol 16beta-Estradiol C18H24O2 272 ModelSEED 0 1 0 null 0 -23.54 4.32598 null null null O[C@H]1C[C@@H]2[C@](C1)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O DVMAUGGKVWJBDV-IREHDKGXSA-N 79763 InChI=1S/C18H24O2/c1-18-7-6-15-14-5-3-12(19)8-11(14)2-4-16(15)17(18)9-13(20)10-18/h3,5,8,13,15-17,19-20H,2,4,6-7,9-10H2,1H3/t13-,15+,16+,17-,18+/m0/s1 C15261 cpd10953 MNXM36606 16beta-Estradiol-3-methyl ether 16beta-Estradiol-3-methyl ether C20H28O 284 ModelSEED 0 1 0 null 0 28.96 4.3488 null null null COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H](C2)C)C SLNMIOMHGWEGBR-QHWILLEASA-N 79764 InChI=1S/C19H26O2/c1-19-8-7-16-15-6-4-14(21-2)9-12(15)3-5-17(16)18(19)10-13(20)11-19/h4,6,9,13,16-18,20H,3,5,7-8,10-11H2,1-2H3/t13-,16+,17+,18-,19+/m0/s1 C15262 cpd10954 MNXM39855 A-Norprogesterone A-Norprogesterone C20H28O2 300 ModelSEED 0 1 0 null 0 -18.72 6.81052 null null null O=C1C=C2[C@@](C1)(C)[C@H]1CC[C@]3([C@H]([C@@H]1CC2)CC[C@@H]3C(=O)C)C CQNNLXQECGKHEH-APNJTCTJSA-N 79765 InChI=1S/C20H28O2/c1-12(21)16-6-7-17-15-5-4-13-10-14(22)11-20(13,3)18(15)8-9-19(16,17)2/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19+,20-/m0/s1 C15263 cpd10955 MNXM33711 17beta-Acetoxy-5alpha-androstane 17beta-Acetoxy-5alpha-androstane C21H34O2 318 ModelSEED 0 1 0 null 0 -46.99 7.27088 null null null CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCCC2 QRRJQHVSHGOFLL-MQWPULPWSA-N 79766 InChI=1S/C21H34O2/c1-14(22)23-19-10-9-17-16-8-7-15-6-4-5-12-20(15,2)18(16)11-13-21(17,19)3/h15-19H,4-13H2,1-3H3/t15-,16+,17+,18+,19+,20+,21+/m1/s1 C15264 cpd10956 MNXM33578 16beta-Methylprogesterone 16beta-Methylprogesterone C22H32O2 328 ModelSEED 0 1 0 null 0 -17.53 6.82688 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]([C@@H]2C(=O)C)C)C)C JYYRDDFNMDZIIP-HQJDTPGISA-N 79767 InChI=1S/C22H32O2/c1-13-11-19-17-6-5-15-12-16(24)7-9-21(15,3)18(17)8-10-22(19,4)20(13)14(2)23/h12-13,17-20H,5-11H2,1-4H3/t13-,17+,18-,19-,20+,21-,22-/m0/s1 C15265 cpd10957 MNXM33650 D-Homotestosterone propionate D-Homotestosterone propionate C23H34O3 358 ModelSEED 0 1 0 null 0 -57.64 6.96339 null null null CCC(=O)O[C@H]1CCC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C VBXGBFDLNSIXQO-WAUHAFJUSA-N 79768 InChI=1S/C23H34O3/c1-4-21(25)26-20-7-5-6-18-17-9-8-15-14-16(24)10-12-22(15,2)19(17)11-13-23(18,20)3/h14,17-20H,4-13H2,1-3H3/t17-,18-,19-,20-,22-,23-/m0/s1 C15266 cpd10958 MNXM30440 (17Z)-3,11-Dioxopregna-4,17(20)-dien-21-oic acid methyl ester (17Z)-3,11-Dioxopregna-4,17(20)-dien-21-oic acid methyl ester C22H28O4 356 ModelSEED 0 1 0 null 0 -57.21 7.17976 null null null COC(=O)/C=C\1/CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C MVLYYRYIEZOWIZ-FLMHVLNXSA-N 79769 InChI=1S/C22H28O4/c1-21-9-8-15(23)10-13(21)4-6-16-17-7-5-14(11-19(25)26-3)22(17,2)12-18(24)20(16)21/h10-11,16-17,20H,4-9,12H2,1-3H3/b14-11-/t16-,17-,20+,21-,22+/m0/s1 C15267 cpd10959 MNXM87555 trans-4-Nitrostilbene oxide trans-4-Nitrostilbene oxide C14H11NO3 241 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1ccc(cc1)[C@@H]1O[C@H]1c1ccccc1 YUZKNYLREGXARL-KBPBESRZSA-N 79770 InChI=1S/C14H11NO3/c16-15(17)12-8-6-11(7-9-12)14-13(18-14)10-4-2-1-3-5-10/h1-9,13-14H/t13-,14-/m0/s1 C15268 cpd10960 MNXM39561 9-Fluoro-2alpha-methylcortisol 21-acetate 9-Fluoro-2alpha-methylcortisol 21-acetate C24H33FO6 436 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)[C@@H](C[C@]12C)C)F OGDQCSZNJSAJKD-IJUIUGIXSA-N 79771 InChI=1S/C24H33FO6/c1-13-10-21(3)15(9-18(13)27)5-6-17-16-7-8-23(30,20(29)12-31-14(2)26)22(16,4)11-19(28)24(17,21)25/h9,13,16-17,19,28,30H,5-8,10-12H2,1-4H3/t13-,16+,17+,19+,21+,22+,23+,24+/m1/s1 C15269 cpd10961 MNXM154988 Cycloguanil hydrochloride Cycloguanil hydrochloride C11H14ClN5 251 ModelSEED 0 1 0 null 0 84.03 1.94122 null null null NC1=[N+](c2ccc(cc2)Cl)C(N=C(N1)N)(C)C.Cl MOUAPRKJJUXEIE-UHFFFAOYSA-N 79772 InChI=1S/C11H14ClN5.ClH/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8;/h3-6H,1-2H3,(H4,13,14,15,16);1H C15270 cpd10962 MNXM39574 9-Fluoro-2alpha-methyl-11-oxoprogesterone 9-Fluoro-2alpha-methyl-11-oxoprogesterone C22H29FO3 360 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC(=O)[C@]1([C@H]2CCC2=CC(=O)[C@@H](C[C@]12C)C)F CCIHHCZWSDAQGO-ROXMKHFISA-N 79773 InChI=1S/C22H29FO3/c1-12-10-21(4)14(9-18(12)25)5-6-17-16-8-7-15(13(2)24)20(16,3)11-19(26)22(17,21)23/h9,12,15-17H,5-8,10-11H2,1-4H3/t12-,15-,16+,17+,20-,21+,22+/m1/s1 C15271 cpd10963 MNXM36889 3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate 3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate C25H38O5 418 ModelSEED 0 1 0 null 0 -154.67 7.19717 null null null CC(=O)O[C@H]1C[C@H]2[C@H]([C@H]3[C@@]1(C)[C@H](CC3)C(=O)C)CC[C@H]1[C@]2(C)CC[C@H](C1)OC(=O)C VYZPGMGWYUEREY-LCLDLZHKSA-N 79774 InChI=1S/C25H38O5/c1-14(26)20-8-9-21-19-7-6-17-12-18(29-15(2)27)10-11-24(17,4)22(19)13-23(25(20,21)5)30-16(3)28/h17-23H,6-13H2,1-5H3/t17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1 C15272 cpd10964 MNXM33707 17beta-Hydroxy-5alpha-androst-1-en-3-one propionate 17beta-Hydroxy-5alpha-androst-1-en-3-one propionate C22H32O3 344 ModelSEED 0 1 0 null 0 -69.64 7.08859 null null null CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C=CC(=O)C2 YGMDGLJSAVHRSV-GRPBBMKTSA-N 79775 InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h9,11,14,16-19H,4-8,10,12-13H2,1-3H3/t14-,16-,17-,18-,19-,21-,22-/m0/s1 C15273 cpd10965 MNXM40824 Allobetulin Allobetulin C30H50O2 442 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[CH]2[C@@]1(C)CC[C@@]13[C@@H]2[C@@H](OC1)C(C)(C)CC3)C)C BZNIIOGSANMIET-MIJYWZELSA-N InChI=1S/C30H50O2/c1-25(2)14-16-30-17-15-28(6)19(23(30)24(25)32-18-30)8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,28)7/h19-24,31H,8-18H2,1-7H3/t19?,20-,21+,22-,23-,24+,27-,28+,29+,30+/m0/s1 C15274 cpd10966 MNXM35533 17-Hydroxy-6alpha-methylcorticosterone 21-acetate 17-Hydroxy-6alpha-methylcorticosterone 21-acetate C24H34O6 418 ModelSEED 0 1 0 null 0 -170.22 6.79992 null null null CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)CC[C@]12C)C ZWEFPCOQVDIOJD-LFYFAGGJSA-N 79777 InChI=1S/C24H34O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h10,13,16-17,19,21,27,29H,5-9,11-12H2,1-4H3/t13-,16-,17-,19-,21+,22-,23-,24-/m0/s1 C15275 cpd10967 MNXM35814 2alpha-Fluorotestosterone 2alpha-Fluorotestosterone C19H27FO2 306 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C=C2CC[C@@H]3[C@@H]([C@]2(C[C@H]1F)C)CC[C@]1([C@H]3CC[C@@H]1O)C QRNFMYYNRYGOQD-JIEICEMKSA-N 79778 InChI=1S/C19H27FO2/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-16(21)15(20)10-19(11,14)2/h9,12-15,17,22H,3-8,10H2,1-2H3/t12-,13-,14-,15+,17-,18-,19-/m0/s1 C15276 cpd10968 MNXM36478 3-Hydroxy-19-norpregna-1,3,5(10)-trien-20-one 3-Hydroxy-19-norpregna-1,3,5(10)-trien-20-one C20H26O2 298 ModelSEED 0 1 0 null 0 -14.09 4.32834 null null null Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C HREDZMAPXFYEQW-LTFPLMDUSA-N 79779 InChI=1S/C20H26O2/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18-,19+,20-/m1/s1 C15277 cpd10969 MNXM37062 4,4'-isobutylidenediphenol 4,4'-isobutylidenediphenol C16H18O2 242 ModelSEED 0 1 0 null 0 -12.9 1.75005 null null null CC([CH](c1ccc(cc1)O)c1ccc(cc1)O)C ZGZVGZCIFZBNCN-UHFFFAOYSA-N 79780 InChI=1S/C16H18O2/c1-11(2)16(12-3-7-14(17)8-4-12)13-5-9-15(18)10-6-13/h3-11,16-18H,1-2H3 C15278 cpd10970 MNXM34861 Benzythioguanine Benzythioguanine C12H11N5S 257 ModelSEED 0 1 0 null 0 124.08 2.95632 null null null Nc1nc(SCc2ccccc2)c2c(n1)nc[nH]2 JQMGATKUPCKDEG-UHFFFAOYSA-N 79781 InChI=1S/C12H11N5S/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17) C15279 cpd10971 MNXM33553 16alpha,17-Isopropylidenedioxy-6alpha-methylprogesterone 16alpha,17-Isopropylidenedioxy-6alpha-methylprogesterone C25H36O4 400 ModelSEED 0 1 0 null 0 -100.17 9.97467 null null null O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@]2(OC(O1)(C)C)C(=O)C)C)C YWMWIAVBBQGFEY-MTJPYDJLSA-N 79782 InChI=1S/C25H36O4/c1-14-11-17-18(23(5)9-7-16(27)12-19(14)23)8-10-24(6)20(17)13-21-25(24,15(2)26)29-22(3,4)28-21/h12,14,17-18,20-21H,7-11,13H2,1-6H3/t14-,17+,18-,20-,21+,23+,24-,25+/m0/s1 C15280 cpd10972 MNXM33731 17beta-Nitro-5alpha-androstane 17beta-Nitro-5alpha-androstane C19H31NO2 305 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCCC2 NEHHFSVRZKWSKW-KYQPOWKGSA-N 79783 InChI=1S/C19H31NO2/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20(21)22)19(15,2)12-10-16(14)18/h13-17H,3-12H2,1-2H3/t13-,14+,15+,16+,17+,18+,19+/m1/s1 C15281 cpd10973 MNXM33727 17beta-Hydroxyestr-5(10)-en-3-one acetate 17beta-Hydroxyestr-5(10)-en-3-one acetate C20H28O3 316 ModelSEED 0 1 0 null 0 -41.93 4.80804 null null null O=C1CCC2=C(C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)C)C JKSYUQKNAOZGAO-SLHNCBLASA-N 79784 InChI=1S/C20H28O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h16-19H,3-11H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1 C15282 cpd10974 MNXM33710 17beta-Hydroxy-5alpha-androstan-3-one cyclohexanecarboxylate 17beta-Hydroxy-5alpha-androstan-3-one cyclohexanecarboxylate C26H40O3 400 ModelSEED 0 1 0 null 0 -55.88 7.67387 null null null O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)C1CCCCC1)C)C YOVFVQWNQMEMNF-LVYWIKMTSA-N 79785 InChI=1S/C26H40O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h17-18,20-23H,3-16H2,1-2H3/t18-,20-,21-,22-,23-,25-,26-/m0/s1 C15283 cpd10975 MNXM38991 6beta-Hydroxytestosterone diacetate 6beta-Hydroxytestosterone diacetate C23H32O5 388 ModelSEED 0 1 0 null 0 -139.73 6.8765 null null null CC(=O)O[C@@H]1C[C@H]2[C@@H]3CC[C@@H]([C@@]3(C)CC[C@@H]2[C@@]2(C1=CC(=O)CC2)C)OC(=O)C UIYVZBDIGKEIAK-XZUVIMIXSA-N 79786 InChI=1S/C23H32O5/c1-13(24)27-20-12-16-17-5-6-21(28-14(2)25)23(17,4)10-8-18(16)22(3)9-7-15(26)11-19(20)22/h11,16-18,20-21H,5-10,12H2,1-4H3/t16-,17-,18-,20+,21-,22+,23-/m0/s1 C15284 cpd10976 MNXM33657 U6952 U6952 C20H34O3 322 ModelSEED 0 1 0 null 0 -90.54 7.13796 null null null O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(C)O)C)C DKUUGJBEWAAWFQ-GABTWMSCSA-N 79787 InChI=1S/C20H34O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h12-17,21-23H,4-11H2,1-3H3/t12-,13-,14-,15-,16-,17+,18-,19-,20-/m0/s1 C15285 cpd10977 MNXM37758 4beta,5beta-Epoxytestosterone 4beta,5beta-Epoxytestosterone C19H28O3 304 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2([C@@]3([C@H]1O3)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C FNRMBSNOUHBOND-CTPLVLMWSA-N 79788 InChI=1S/C19H28O3/c1-17-8-6-13-11(12(17)3-4-15(17)21)5-10-19-16(22-19)14(20)7-9-18(13,19)2/h11-13,15-16,21H,3-10H2,1-2H3/t11-,12-,13-,15-,16-,17-,18+,19-/m0/s1 C15286 cpd10978 MNXM33195 11beta,17beta-Dihydroxy-17alpha-methylandrosta-1,4-dien-3-one 11beta,17beta-Dihydroxy-17alpha-methylandrosta-1,4-dien-3-one C20H28O3 316 ModelSEED 0 1 0 null 0 -57.14 6.7813 null null null O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(C)O)C)C JYSKGJQTRZNVIX-OWLVHUDESA-N 79789 InChI=1S/C20H28O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h6,8,10,14-17,22-23H,4-5,7,9,11H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-/m0/s1 C15287 cpd10979 MNXM38330 5alpha-Androstane-11beta,17beta-diol 5alpha-Androstane-11beta,17beta-diol C19H32O2 292 ModelSEED 0 1 0 null 0 -49.38 7.18835 null null null O[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@H]2[C@H]1[C@@]1(C)CCCC[C@@H]1CC2 MGZZPWXYQSLHGQ-YISWTCPOSA-N 79790 InChI=1S/C19H32O2/c1-18-10-4-3-5-12(18)6-7-13-14-8-9-16(21)19(14,2)11-15(20)17(13)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17-,18+,19+/m1/s1 C15288 cpd10980 MNXM33557 16alpha,17beta-Dihydroxyandrost-4-en-3-one dipropionate 16alpha,17beta-Dihydroxyandrost-4-en-3-one dipropionate C25H36O5 416 ModelSEED 0 1 0 null 0 -136.49 6.87874 null null null CCC(=O)O[C@@H]1C[C@@H]2[C@]([C@H]1OC(=O)CC)(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C CEJCQFWDKRWGSH-ZJASCOGOSA-N 79791 InChI=1S/C25H36O5/c1-5-21(27)29-20-14-19-17-8-7-15-13-16(26)9-11-24(15,3)18(17)10-12-25(19,4)23(20)30-22(28)6-2/h13,17-20,23H,5-12,14H2,1-4H3/t17-,18+,19+,20-,23+,24+,25+/m1/s1 C15289 cpd10981 MNXM35807 2alpha-Hydroxytestosterone dipropionate 2alpha-Hydroxytestosterone dipropionate C25H36O5 416 ModelSEED 0 1 0 null 0 -136.49 6.87874 null null null CCC(=O)O[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)CC)C YXMVVUNPKPIUQA-QEALOGQNSA-N 79792 InChI=1S/C25H36O5/c1-5-22(27)29-20-14-25(4)15(13-19(20)26)7-8-16-17-9-10-21(30-23(28)6-2)24(17,3)12-11-18(16)25/h13,16-18,20-21H,5-12,14H2,1-4H3/t16-,17-,18-,20+,21-,24-,25-/m0/s1 C15290 cpd10982 MNXM38982 6alpha-Hydroxycortisol 6alpha-Hydroxycortisol C21H30O6 378 ModelSEED 0 1 0 null 0 -170.62 6.79034 null null null OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)CC[C@]12C)O GNFTWPCIRXSCQF-HVIRSNARSA-N 79793 InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12-,13-,15-,16-,18+,19-,20-,21-/m0/s1 C15291 cpd10983 MNXM39853 A-Nor-5alpha-cholestan-2-one A-Nor-5alpha-cholestan-2-one C26H44O 372 ModelSEED 0 1 0 null 0 -0.43 7.1365 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC(=O)C2)C)C YPDLLJYJSWXQMO-QIIFCYCGSA-N 79794 InChI=1S/C26H44O/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(27)16-26(19,5)24(21)13-14-25(22,23)4/h17-19,21-24H,6-16H2,1-5H3/t18-,19+,21+,22-,23+,24+,25-,26+/m1/s1 C15292 cpd10984 MNXM33723 9(11)-Dehydrotestosterone 9(11)-Dehydrotestosterone C19H26O2 286 ModelSEED 0 1 0 null 0 -5.61 6.77586 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1C2=CC[C@]2([C@H]1CC[C@@H]2O)C)C IUFOPOQNYKRRML-FQQAFBJJSA-N 79795 InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h8,11,14-15,17,21H,3-7,9-10H2,1-2H3/t14-,15-,17-,18-,19-/m0/s1 C15293 cpd10985 MNXM63871 N-Methylindolo[3,2-b]-5alpha-cholest-2-ene N-Methylindolo[3,2-b]-5alpha-cholest-2-ene C34H51N 473 ModelSEED 0 1 0 null 0 112.83 7.51283 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)Cc1c3ccccc3n(c1C2)C)C)C SFOFIYGIGSPKJY-ZYHVJHMZSA-N 79796 InChI=1S/C34H51N/c1-22(2)10-9-11-23(3)28-16-17-29-26-15-14-24-20-32-27(25-12-7-8-13-31(25)35(32)6)21-34(24,5)30(26)18-19-33(28,29)4/h7-8,12-13,22-24,26,28-30H,9-11,14-21H2,1-6H3/t23-,24+,26+,28-,29+,30+,33-,34+/m1/s1 C15294 cpd10986 MNXM33695 16-Oxoestradiol 3-methyl ether 16-Oxoestradiol 3-methyl ether C19H24O3 300 ModelSEED 0 1 0 null 0 -42.17 4.27583 null null null COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC(=O)[C@@H]2O)C HYTUXCLDWATLGA-SMYFESCOSA-N 79797 InChI=1S/C19H24O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-16,18,21H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,18+,19+/m1/s1 C15295 cpd10987 MNXM37088 4,4'-Dinitrostilbene 4,4'-Dinitrostilbene C14H10N2O4 270 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1ccc(cc1)/C=C/c1ccc(cc1)N(=O)=O CLVIIRIMEIEKOQ-OWOJBTEDSA-N 79798 InChI=1S/C14H10N2O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h1-10H/b2-1+ C15296 cpd10988 MNXM34526 2,4-Dinitro-3'-nitrodiphenyl ether 2,4-Dinitro-3'-nitrodiphenyl ether C12H7N3O7 305 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1cc(ccc1Oc1cccc(c1)N(=O)=O)N(=O)=O SFBYLUNXRRSEEP-UHFFFAOYSA-N 79799 InChI=1S/C12H7N3O7/c16-13(17)8-2-1-3-10(6-8)22-12-5-4-9(14(18)19)7-11(12)15(20)21/h1-7H C15297 cpd10989 MNXM38328 5alpha-Androstan-2-en-17beta-ol 5alpha-Androstan-2-en-17beta-ol C19H30O 274 ModelSEED 0 1 0 null 0 1.02 7.12679 null null null O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC=CC2 FEOWWOCANLUVIT-KYQPOWKGSA-N 79800 InChI=1S/C19H30O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h3-4,13-17,20H,5-12H2,1-2H3/t13-,14+,15+,16+,17+,18+,19+/m1/s1 C15298 cpd10990 MNXM39210 7alpha-Methylprogesterone 7alpha-Methylprogesterone C22H32O2 328 ModelSEED 0 1 0 null 0 -17.53 6.82688 null null null O=C1CC[C@]2(C(=C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C)C ZJTSNYHPKIGSEQ-WYVJSDDNSA-N 79801 InChI=1S/C22H32O2/c1-13-11-15-12-16(24)7-9-21(15,3)19-8-10-22(4)17(14(2)23)5-6-18(22)20(13)19/h12-13,17-20H,5-11H2,1-4H3/t13-,17-,18+,19+,20+,21+,22-/m1/s1 C15299 cpd10991 MNXM82622 Spiro[benzofuran-2(3H),1'-[2]cyclohexene]-7-chloro-4,6-dimethoxy-6'- methyl-2'-(methylthio)-3,4'-dione Spiro[benzofuran-2(3H),1'-[2]cyclohexene]-7-chloro-4,6-dimethoxy-6'- methyl-2'-(methylthio)-3,4'-dione C17H17ClO5S 368 ModelSEED 0 1 0 null 0 -95.9 3.85329 null null null CSC1=CC(=O)C[CH](C21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C DCCZLOASKLQMQQ-UHFFFAOYSA-N 79802 InChI=1S/C17H17ClO5S/c1-8-5-9(19)6-12(24-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)23-17/h6-8H,5H2,1-4H3 C15300 cpd10992 MNXM35831 2alpha-Methyl-11-oxoprogesterone 2alpha-Methyl-11-oxoprogesterone C22H30O3 342 ModelSEED 0 1 0 null 0 -50.81 6.78741 null null null O=C1C[C@@]2(C)[C@H]([C@H]3[C@H]1[C@@]1(C)C[C@@H](C)C(=O)C=C1CC3)CC[C@@H]2C(=O)C INESPPDNHLGBPH-PWJGREASSA-N 79803 InChI=1S/C22H30O3/c1-12-10-21(3)14(9-18(12)24)5-6-15-17-8-7-16(13(2)23)22(17,4)11-19(25)20(15)21/h9,12,15-17,20H,5-8,10-11H2,1-4H3/t12-,15+,16-,17+,20-,21+,22-/m1/s1 C15301 cpd10993 MNXM33190 2alpha-Methylcortisol acetate 2alpha-Methylcortisol acetate C24H34O6 418 ModelSEED 0 1 0 null 0 -170.22 6.79992 null null null CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)[C@@H](C[C@]12C)C IKJVLEFNIBROAJ-GUTMJZMYSA-N 79804 InChI=1S/C24H34O6/c1-13-10-22(3)15(9-18(13)26)5-6-16-17-7-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22/h9,13,16-17,19,21,27,29H,5-8,10-12H2,1-4H3/t13-,16+,17+,19+,21-,22+,23+,24+/m1/s1 C15302 cpd10994 MNXM31918 (Z)-11beta,21-Dihydroxypregna-1,4,17(20)-trien-3-one (Z)-11beta,21-Dihydroxypregna-1,4,17(20)-trien-3-one C21H28O3 328 ModelSEED 0 1 0 null 0 -14.14 7.09902 null null null OC/C=C\1/CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C FIMYJWIQTVIDQB-PKJGFKEFSA-N 79805 InChI=1S/C21H28O3/c1-20-9-7-15(23)11-14(20)3-5-16-17-6-4-13(8-10-22)21(17,2)12-18(24)19(16)20/h7-9,11,16-19,22,24H,3-6,10,12H2,1-2H3/b13-8-/t16-,17-,18-,19+,20-,21+/m0/s1 C15303 cpd10995 MNXM36943 3beta-Acetoxy-19-hydroxyandrost-5-en-17-one 3beta-Acetoxy-19-hydroxyandrost-5-en-17-one C21H30O4 346 ModelSEED 0 1 0 null 0 -97.12 6.88118 null null null OC[C@]12CC[C@@H](CC1=CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)OC(=O)C JDEYENFMPLMNPT-JPRZGNOKSA-N 79806 InChI=1S/C21H30O4/c1-13(23)25-15-7-10-21(12-22)14(11-15)3-4-16-17-5-6-19(24)20(17,2)9-8-18(16)21/h3,15-18,22H,4-12H2,1-2H3/t15-,16-,17-,18-,20-,21+/m0/s1 C15304 cpd10996 MNXM39547 9alpha-Chlorocortisol acetate 9alpha-Chlorocortisol acetate C23H31ClO6 438 ModelSEED 0 1 0 null 0 -182.1 9.47931 null null null CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)CC[C@]12C)Cl HTJFRKHNCHTUNL-GSLJADNHSA-N 79807 InChI=1S/C23H31ClO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1 C15305 cpd10997 MNXM468322 11alpha-Hydroxytestosterone 11alpha-Hydroxytestosterone C19H28O3 304 ModelSEED 0 1 0 null 0 -64.83 6.81871 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1CC[C@@H]2O)C)C YQDZGFAYWGWSJK-RUOITVIXSA-N 79808 InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15+,16-,17+,18-,19-/m0/s1 C15306 cpd10998 MNXM33718 1-Dehydro-7alpha-methyltestosterone 1-Dehydro-7alpha-methyltestosterone C20H28O2 300 ModelSEED 0 1 0 null 0 -17.97 6.7751 null null null O=C1C=C[C@]2(C(=C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C)C YQVYJAMTSLBOFT-UQYBFTDGSA-N 79809 InChI=1S/C20H28O2/c1-12-10-13-11-14(21)6-8-19(13,2)16-7-9-20(3)15(18(12)16)4-5-17(20)22/h6,8,11-12,15-18,22H,4-5,7,9-10H2,1-3H3/t12-,15+,16+,17+,18+,19+,20+/m1/s1 C15307 cpd10999 MNXM36475 1-Methyl-6-dehydroestrone 1-Methyl-6-dehydroestrone C19H22O2 282 ModelSEED 0 1 0 null 0 -12.87 4.26996 null null null Oc1cc(C)c2c(c1)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C KRCRSBUGDLOMGX-DRMAHVMPSA-N 79810 InChI=1S/C19H22O2/c1-11-9-13(20)10-12-3-4-14-15(18(11)12)7-8-19(2)16(14)5-6-17(19)21/h3-4,9-10,14-16,20H,5-8H2,1-2H3/t14-,15+,16+,19+/m1/s1 C15308 cpd11000 MNXM33588 17,21-Epoxy-9-fluoro-11beta-hydroxyprogesterone 17,21-Epoxy-9-fluoro-11beta-hydroxyprogesterone C21H27FO4 362 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1CC[C@]12OCC1=O)C)C NVDNCLODVOXYKU-BULBTXNYSA-N 79811 InChI=1S/C21H27FO4/c1-18-7-5-13(23)9-12(18)3-4-15-14-6-8-20(17(25)11-26-20)19(14,2)10-16(24)21(15,18)22/h9,14-16,24H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1 C15309 cpd11001 MNXM38969 6alpha-Fluoro-17-hydroxypregn-4-ene-3,20-dione acetate 6alpha-Fluoro-17-hydroxypregn-4-ene-3,20-dione acetate C23H31FO4 390 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)[C@@H](F)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C ZPTTUFVORSZZFO-WXLIAARGSA-N 79812 InChI=1S/C23H31FO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11,16-18,20H,5-10,12H2,1-4H3/t16-,17+,18+,20+,21-,22+,23+/m1/s1 C15310 cpd11002 MNXM63089 N,N-Bis(2-chloroethyl)-DL-alanine hydrochloride N,N-Bis(2-chloroethyl)-DL-alanine hydrochloride C7H12Cl2NO2 212 ModelSEED -1 1 0 null 0 -74.19 1.5479 null null null ClCCN([CH](C(=O)[O-])C)CCCl.Cl OSFZRZNDOBDGPU-UHFFFAOYSA-N 79813 InChI=1S/C7H13Cl2NO2.ClH/c1-6(7(11)12)10(4-2-8)5-3-9;/h6H,2-5H2,1H3,(H,11,12);1H C15311 cpd11003 MNXM39643 11beta-Hydroxy-9alpha-fluoroprogesterone 11beta-Hydroxy-9alpha-fluoroprogesterone C21H29FO3 348 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C JSGVCWDJNUVILL-VTZQMFNYSA-N 79814 InChI=1S/C21H29FO3/c1-12(23)15-6-7-16-17-5-4-13-10-14(24)8-9-20(13,3)21(17,22)18(25)11-19(15,16)2/h10,15-18,25H,4-9,11H2,1-3H3/t15-,16+,17+,18+,19-,20+,21+/m1/s1 C15312 cpd11004 MNXM35977 6-Oxo-17beta-estradiol diacetate 6-Oxo-17beta-estradiol diacetate C22H26O5 370 ModelSEED 0 1 0 null 0 -133.27 4.35083 null null null CC(=O)Oc1ccc2c(c1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)C)C REXFWMANWYNMPV-AJYQEWAOSA-N 79815 InChI=1S/C22H26O5/c1-12(23)26-14-4-5-15-16-8-9-22(3)19(6-7-21(22)27-13(2)24)17(16)11-20(25)18(15)10-14/h4-5,10,16-17,19,21H,6-9,11H2,1-3H3/t16-,17-,19+,21+,22+/m1/s1 C15313 cpd11005 MNXM33200 11beta-Hydroxytestosterone 17-propionate 11beta-Hydroxytestosterone 17-propionate C22H32O4 360 ModelSEED 0 1 0 null 0 -100.66 6.83319 null null null CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C XPJSYVSOPZVTNB-STPLJEHOSA-N 79816 InChI=1S/C22H32O4/c1-4-19(25)26-18-8-7-16-15-6-5-13-11-14(23)9-10-21(13,2)20(15)17(24)12-22(16,18)3/h11,15-18,20,24H,4-10,12H2,1-3H3/t15-,16-,17-,18-,20+,21-,22-/m0/s1 C15314 cpd11006 MNXM32858 1-Methylestradiol 1-Methylestradiol C19H26O2 286 ModelSEED 0 1 0 null 0 -25.17 4.35233 null null null Oc1cc(C)c2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C YFECXKBRYLRUTI-QSUVVDIXSA-N 79817 InChI=1S/C19H26O2/c1-11-9-13(20)10-12-3-4-14-15(18(11)12)7-8-19(2)16(14)5-6-17(19)21/h9-10,14-17,20-21H,3-8H2,1-2H3/t14-,15+,16+,17+,19+/m1/s1 C15315 cpd11007 MNXM38332 5alpha-Androstane-2alpha-methyl-17beta-ol 5alpha-Androstane-2alpha-methyl-17beta-ol C20H34O 290 ModelSEED 0 1 0 null 0 -11.53 7.18917 null null null C[C@H]1CC[C@H]2[C@@](C1)(C)[C@H]1CC[C@]3([C@H]([C@@H]1CC2)CC[C@@H]3O)C ZOCYLDVQMLRLSR-RGJFDMQWSA-N 79818 InChI=1S/C20H34O/c1-13-4-5-14-6-7-15-16-8-9-18(21)19(16,2)11-10-17(15)20(14,3)12-13/h13-18,21H,4-12H2,1-3H3/t13-,14+,15-,16-,17-,18-,19-,20-/m0/s1 C15316 cpd11008 MNXM39565 9-Fluoro-11beta-hydroxy-16alpha-methylpregn-4-ene-3,20-dione 9-Fluoro-11beta-hydroxy-16alpha-methylpregn-4-ene-3,20-dione C22H31FO3 362 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1C[C@H]([C@@H]2C(=O)C)C)C)C FCBHFLRFWJSOTB-GAYBOGBZSA-N 79819 InChI=1S/C22H31FO3/c1-12-9-17-16-6-5-14-10-15(25)7-8-21(14,4)22(16,23)18(26)11-20(17,3)19(12)13(2)24/h10,12,16-19,26H,5-9,11H2,1-4H3/t12-,16+,17+,18+,19-,20+,21+,22+/m1/s1 C15317 cpd11009 MNXM33649 D-Homotestosterone D-Homotestosterone C20H30O2 302 ModelSEED 0 1 0 null 0 -21.81 6.94691 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC[C@@H]2O)C)C FFZVTLPCFSOGJI-RABCQHRBSA-N 79820 InChI=1S/C20H30O2/c1-19-10-8-14(21)12-13(19)6-7-15-16-4-3-5-18(22)20(16,2)11-9-17(15)19/h12,15-18,22H,3-11H2,1-2H3/t15-,16-,17-,18-,19-,20-/m0/s1 C15318 cpd11010 MNXM39640 9alpha-Fluoro-6alpha-methylprednisolone 9alpha-Fluoro-6alpha-methylprednisolone C22H29FO5 392 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)C)F AWFOJLJWZNBTBX-MJWISQFFSA-N 79821 InChI=1S/C22H29FO5/c1-12-8-16-14-5-7-21(28,18(27)11-24)20(14,3)10-17(26)22(16,23)19(2)6-4-13(25)9-15(12)19/h4,6,9,12,14,16-17,24,26,28H,5,7-8,10-11H2,1-3H3/t12-,14-,16-,17-,19-,20-,21-,22-/m0/s1 C15319 cpd11011 MNXM35538 21-Fluoro-11beta,17-dihydroxy-6alpha-methylprogesterone 21-Fluoro-11beta,17-dihydroxy-6alpha-methylprogesterone C22H31FO4 378 ModelSEED 0 1 0 null 0 10000000 10000000 null null null FCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)CC[C@]12C)C AQKQDPGSWSFRHL-PJHHCJLFSA-N 79822 InChI=1S/C22H31FO4/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h9,12,14-15,17,19,25,27H,4-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 C15320 cpd11012 MNXM38971 6alpha-Fluorotestosterone propionate 6alpha-Fluorotestosterone propionate C22H31FO3 362 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H](C2=CC(=O)CC[C@]12C)F GACKBTMUYYITHY-BQPCAVHVSA-N 79823 InChI=1S/C22H31FO3/c1-4-20(25)26-19-6-5-15-14-12-18(23)17-11-13(24)7-9-21(17,2)16(14)8-10-22(15,19)3/h11,14-16,18-19H,4-10,12H2,1-3H3/t14-,15-,16-,18-,19-,21+,22-/m0/s1 C15321 cpd11013 MNXM35808 2alpha,3alpha-(Difluoromethylene)-5alpha-androstan-17beta-ol acetate 2alpha,3alpha-(Difluoromethylene)-5alpha-androstan-17beta-ol acetate C22H32F2O2 366 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H]1[C@H](C2)C1(F)F BRZLCOPFROJRBE-WMFBMNODSA-N 79824 InChI=1S/C22H32F2O2/c1-12(25)26-19-7-6-15-14-5-4-13-10-17-18(22(17,23)24)11-21(13,3)16(14)8-9-20(15,19)2/h13-19H,4-11H2,1-3H3/t13-,14-,15-,16-,17-,18+,19-,20-,21-/m0/s1 C15322 cpd11014 MNXM36476 1-Methylestrone 1-Methylestrone C19H24O2 284 ModelSEED 0 1 0 null 0 -18.61 4.3513 null null null Oc1cc(C)c2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C AIBFRTWVQFOKIS-DRMAHVMPSA-N 79825 InChI=1S/C19H24O2/c1-11-9-13(20)10-12-3-4-14-15(18(11)12)7-8-19(2)16(14)5-6-17(19)21/h9-10,14-16,20H,3-8H2,1-2H3/t14-,15+,16+,19+/m1/s1 C15323 cpd11015 MNXM42065 3beta,17beta-Diacetoxyandrost-4-ene 3beta,17beta-Diacetoxyandrost-4-ene C23H34O4 374 ModelSEED 0 1 0 null 0 -104.9 6.93243 null null null CC(=O)O[C@H]1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)C)C)C FKDRTPPOFBKQAT-FQJIPJFPSA-N 79826 InChI=1S/C23H34O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h13,17-21H,5-12H2,1-4H3/t17-,18-,19-,20-,21-,22-,23-/m0/s1 C15324 cpd11016 MNXM38575 6-Azaequilenin 6-Azaequilenin C17H17NO2 267 ModelSEED 0 1 0 null 0 15.54 4.04149 null null null O=c1ccc2c(c1)[nH]cc1c2CC[C@]2([C@H]1CCC2=O)C ZILLMCAMVOVMQM-YOEHRIQHSA-N 79827 InChI=1S/C17H17NO2/c1-17-7-6-11-12-3-2-10(19)8-15(12)18-9-13(11)14(17)4-5-16(17)20/h2-3,8-9,14,19H,4-7H2,1H3/t14-,17-/m0/s1 C15325 cpd11017 MNXM33693 17beta-Hydroxy-2alpha-methyl-5alpha-estran-3-one 17beta-Hydroxy-2alpha-methyl-5alpha-estran-3-one C19H30O2 290 ModelSEED 0 1 0 null 0 -34.67 5.34713 null null null O=C1C[C@@H]2CC[C@@H]3[C@@H]([C@H]2C[C@H]1C)CC[C@]1([C@H]3CC[C@@H]1O)C IXYWAKOAAKPGDX-DHFLDIIFSA-N 79828 InChI=1S/C19H30O2/c1-11-9-15-12(10-17(11)20)3-4-14-13(15)7-8-19(2)16(14)5-6-18(19)21/h11-16,18,21H,3-10H2,1-2H3/t11-,12+,13+,14-,15+,16+,18+,19+/m1/s1 C15326 cpd11018 MNXM38974 6alpha-Fluoro-11-oxoprogesterone 6alpha-Fluoro-11-oxoprogesterone C21H27FO3 346 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)[C@@H](F)C[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C YPUQOVRDUFZIKX-CQMXKPHISA-N 79829 InChI=1S/C21H27FO3/c1-11(23)14-4-5-15-13-9-17(22)16-8-12(24)6-7-20(16,2)19(13)18(25)10-21(14,15)3/h8,13-15,17,19H,4-7,9-10H2,1-3H3/t13-,14+,15-,17-,19+,20-,21+/m0/s1 C15327 cpd11019 MNXM63091 N,N-Diethyl-2-[4-[6-methoxy-2-(4-methoxyphenyl)-1H-inden-3- yl]phenoxy]ethanamine hydrochloride N,N-Diethyl-2-[4-[6-methoxy-2-(4-methoxyphenyl)-1H-inden-3- yl]phenoxy]ethanamine hydrochloride C29H33NO3 443 ModelSEED 0 1 0 null 0 61.32 3.41164 null null null COc1ccc2c(c1)CC(=C2c1ccc(cc1)OCC[NH+](CC)CC)c1ccc(cc1)OC.Cl IMYZPHYHJMOFCY-UHFFFAOYSA-N 79830 InChI=1S/C29H33NO3.ClH/c1-5-30(6-2)17-18-33-25-13-9-22(10-14-25)29-27-16-15-26(32-4)19-23(27)20-28(29)21-7-11-24(31-3)12-8-21;/h7-16,19H,5-6,17-18,20H2,1-4H3;1H C15328 cpd11020 MNXM35539 21-Fluoro-11beta,17-dihydroxy-6alpha-methylpregna-1,4-diene-3,20- dione 21-Fluoro-11beta,17-dihydroxy-6alpha-methylpregna-1,4-diene-3,20- dione C22H29FO4 376 ModelSEED 0 1 0 null 0 10000000 10000000 null null null FCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)C VEYPPXXPHUXOLG-PJHHCJLFSA-N 79831 InChI=1S/C22H29FO4/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 C15329 cpd11021 MNXM36959 3beta-Fluoro-5alpha-androstan-17beta-ol 3beta-Fluoro-5alpha-androstan-17beta-ol C19H31FO 294 ModelSEED 0 1 0 null 0 10000000 10000000 null null null F[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C DKYZAPZHDVDDSJ-YSZCXEEOSA-N 79832 InChI=1S/C19H31FO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1 C15330 cpd11022 MNXM33714 4,5alpha-Dihydro-6beta-methyltestosterone propionate 4,5alpha-Dihydro-6beta-methyltestosterone propionate C23H36O3 360 ModelSEED 0 1 0 null 0 -80.64 7.14041 null null null CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@H]2[C@]1(C)CCC(=O)C2)C OIHORBOMFNFQBP-CMMFVDGISA-N 79833 InChI=1S/C23H36O3/c1-5-21(25)26-20-7-6-17-16-12-14(2)19-13-15(24)8-10-22(19,3)18(16)9-11-23(17,20)4/h14,16-20H,5-13H2,1-4H3/t14-,16+,17+,18+,19-,20+,22-,23+/m1/s1 C15331 cpd11023 MNXM36969 3beta-Hydroxy-5alpha-androstane-7,17-dione 3beta-Hydroxy-5alpha-androstane-7,17-dione C19H28O3 304 ModelSEED 0 1 0 null 0 -76.1 7.12662 null null null O[C@H]1CC[C@]2([C@H](C1)CC(=O)[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C ONVVZSHYQMOXLN-ZVMDJWLLSA-N 79834 InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12+,13+,14+,17+,18+,19+/m1/s1 C15332 cpd11024 MNXM36921 3alpha-Hydroxy-5beta-pregn-16-ene-11,20-dione 3-acetate 3alpha-Hydroxy-5beta-pregn-16-ene-11,20-dione 3-acetate C23H32O4 372 ModelSEED 0 1 0 null 0 -100.07 7.08728 null null null CC(=O)O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC=C2C(=O)C)C)C JAZBMNIJZWDVQJ-VEWLMHDZSA-N 79835 InChI=1S/C23H32O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(27-14(2)25)9-10-22(15,3)21(17)20(26)12-23(18,19)4/h7,15-17,19,21H,5-6,8-12H2,1-4H3/t15-,16-,17+,19+,21-,22+,23-/m1/s1 C15333 cpd11025 MNXM33699 17beta-Hydroxy-4,4-dimethylandrost-5-en-3-one 17beta-Hydroxy-4,4-dimethylandrost-5-en-3-one C21H32O2 316 ModelSEED 0 1 0 null 0 -26.75 6.82412 null null null O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(=O)C2(C)C YTYDBCHHXXGVEN-KUJXMBTLSA-N 79836 InChI=1S/C21H32O2/c1-19(2)16-7-5-13-14-6-8-18(23)21(14,4)11-9-15(13)20(16,3)12-10-17(19)22/h7,13-15,18,23H,5-6,8-12H2,1-4H3/t13-,14-,15-,18-,20+,21-/m0/s1 C15334 cpd11026 MNXM36967 5-Androsten-3beta-ol-16-one 5-Androsten-3beta-ol-16-one C19H28O2 288 ModelSEED 0 1 0 null 0 -23.44 6.86766 null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC(=O)C2)C)C1)C IHHKCVMULSSIQO-RHNZQBAGSA-N 79837 InChI=1S/C19H28O2/c1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h3,13,15-17,20H,4-11H2,1-2H3/t13-,15+,16-,17-,18+,19-/m0/s1 C15335 cpd11027 MNXM36947 3beta,4-Dimethyl-4-aza-5alpha-cholestane 3beta,4-Dimethyl-4-aza-5alpha-cholestane C28H51N 401 ModelSEED 0 1 0 null 0 49.31 7.1868 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H]([NH+]2C)C)C)C GWWAUGFEXKPHIM-OXKYWHGHSA-O 79838 InChI=1S/C28H51N/c1-19(2)9-8-10-20(3)23-12-13-24-22-11-14-26-28(6,17-15-21(4)29(26)7)25(22)16-18-27(23,24)5/h19-26H,8-18H2,1-7H3/p+1/t20-,21+,22+,23-,24+,25+,26-,27-,28-/m1/s1 C15336 cpd11028 MNXM40828 Allocholesterol Allocholesterol C27H46O 386 ModelSEED 0 1 0 null 0 15.57 6.9016 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C[C@H](CC[C@]12C)O)C)C UIMGHSAOLFTOBF-DPAQBDIFSA-N 79839 InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,21-25,28H,6-16H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C15337 cpd11029 MNXM33198 11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5alpha- androstan-3-one 11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5alpha- androstan-3-one C20H31FO3 338 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1CC[C@]2(C)O)C)C OFGHFEJLUUXXNZ-XNMNPEGYSA-N 79840 InChI=1S/C20H31FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h12,14-16,23-24H,4-11H2,1-3H3/t12-,14-,15-,16-,17-,18-,19-,20-/m0/s1 C15338 cpd11030 MNXM33651 2alpha,17-Dimethyltestosterone 2alpha,17-Dimethyltestosterone C21H32O2 316 ModelSEED 0 1 0 null 0 -28.3 6.82834 null null null O=C1C=C2CC[C@@H]3[C@@H]([C@]2(C[C@H]1C)C)CC[C@]1([C@H]3CC[C@]1(C)O)C QLPXACPMYLBLST-BRRPRDELSA-N 79841 InChI=1S/C21H32O2/c1-13-12-19(2)14(11-18(13)22)5-6-15-16(19)7-9-20(3)17(15)8-10-21(20,4)23/h11,13,15-17,23H,5-10,12H2,1-4H3/t13-,15-,16+,17+,19+,20+,21+/m1/s1 C15339 cpd11031 MNXM35476 17-(Trifluorovinyl)-3-(methyl ether)-17beta-estradiol 17-(Trifluorovinyl)-3-(methyl ether)-17beta-estradiol C21H25F3O2 366 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(O)C(=C(F)F)F)C AWUGBSODAQALNP-JPDLMGPVSA-N 79842 InChI=1S/C21H25F3O2/c1-20-9-7-15-14-6-4-13(26-2)11-12(14)3-5-16(15)17(20)8-10-21(20,25)18(22)19(23)24/h4,6,11,15-17,25H,3,5,7-10H2,1-2H3/t15-,16-,17+,20+,21-/m1/s1 C15340 cpd11032 MNXM53628 Fluorofelbamate Fluorofelbamate C11H13FN2O4 256 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NC(=O)OCC(c1ccccc1)(COC(=O)N)F ZCDHNOUTBZTCLP-UHFFFAOYSA-N 79843 InChI=1S/C11H13FN2O4/c12-11(6-17-9(13)15,7-18-10(14)16)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,13,15)(H2,14,16) C15341 cpd11033 MNXM33686 9(11)-Dehydro-2alpha,17-dimethyltestosterone 9(11)-Dehydro-2alpha,17-dimethyltestosterone C21H30O2 314 ModelSEED 0 1 0 null 0 -8.92 6.74078 null null null O=C1C=C2CC[C@@H]3C(=CC[C@]4([C@H]3CC[C@]4(C)O)C)[C@]2(C[C@H]1C)C WUWUSCYXVYUKNZ-PDFVNURISA-N 79844 InChI=1S/C21H30O2/c1-13-12-19(2)14(11-18(13)22)5-6-15-16(19)7-9-20(3)17(15)8-10-21(20,4)23/h7,11,13,15,17,23H,5-6,8-10,12H2,1-4H3/t13-,15-,17+,19+,20+,21+/m1/s1 C15342 cpd11034 MNXM56677 HR1917 HR1917 C26H23N7O4 497 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(c1ccc(c(c1)N(=O)=O)C(=O)Nc1ccc(cc1)C1=[NH+]CCN1)Nc1ccc(cc1)C1=[NH+]CCN1.Cl.Cl QQYQBVHDLFJARZ-UHFFFAOYSA-N 79845 InChI=1S/C26H23N7O4.2ClH/c34-25(31-19-6-1-16(2-7-19)23-27-11-12-28-23)18-5-10-21(22(15-18)33(36)37)26(35)32-20-8-3-17(4-9-20)24-29-13-14-30-24;;/h1-10,15H,11-14H2,(H,27,28)(H,29,30)(H,31,34)(H,32,35);2*1H C15343 cpd11035 MNXM588187 NSC4928 NSC4928 C9H13N5 191 ModelSEED 0 1 0 null 0 88.52 2.77197 null null null CCCCNc1ncnc2c1c[nH]n2 JWEGHNQHVNZGHA-UHFFFAOYSA-O 79846 InChI=1S/C9H13N5/c1-2-3-4-10-8-7-5-13-14-9(7)12-6-11-8/h5-6H,2-4H2,1H3,(H2,10,11,12,13,14)/p+1 C15344 cpd11036 MNXM36953 Androst-5-ene-3beta,17beta-diol 3-tetrahydropyranyl ether Androst-5-ene-3beta,17beta-diol 3-tetrahydropyranyl ether C24H38O3 374 ModelSEED 0 1 0 null 0 -30.74 7.30161 null null null O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[CH]1CCCCO1 OEECLXWCHUIMAU-QDWRAYMQSA-N 79847 InChI=1S/C24H38O3/c1-23-12-10-17(27-22-5-3-4-14-26-22)15-16(23)6-7-18-19-8-9-21(25)24(19,2)13-11-20(18)23/h6,17-22,25H,3-5,7-15H2,1-2H3/t17-,18-,19-,20-,21-,22?,23-,24-/m0/s1 C15345 cpd11037 MNXM38336 3beta,17beta-Diacetoxy-5alpha-androstane 3beta,17beta-Diacetoxy-5alpha-androstane C23H36O4 376 ModelSEED 0 1 0 null 0 -124.28 7.24319 null null null CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)C)C)C BQIBBYLXJDSLIR-FTQGCKHGSA-N 79848 InChI=1S/C23H36O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h16-21H,5-13H2,1-4H3/t16-,17-,18-,19-,20-,21-,22-,23-/m0/s1 C15346 cpd11038 MNXM38521 6-(Isopropylthio)purine 6-(Isopropylthio)purine C8H10N4S 194 ModelSEED 0 1 0 null 0 83.36 2.82061 null null null CC(Sc1ncnc2c1nc[nH]2)C AKRVBASKTIDYRB-UHFFFAOYSA-N 79849 InChI=1S/C8H10N4S/c1-5(2)13-8-6-7(10-3-9-6)11-4-12-8/h3-5H,1-2H3,(H,9,10,11,12) C15347 cpd11039 MNXM38511 6-(Allylthio)purine 6-(Allylthio)purine C8H8N4S 192 ModelSEED 0 1 0 null 0 106.87 2.837 null null null C=CCSc1ncnc2c1nc[nH]2 GXEFKTJFALYILZ-UHFFFAOYSA-N 79850 InChI=1S/C8H8N4S/c1-2-3-13-8-6-7(10-4-9-6)11-5-12-8/h2,4-5H,1,3H2,(H,9,10,11,12) C15348 cpd11040 MNXM33193 4,5alpha-Dihydro-11beta-hydroxy-17-methyltestosterone 4,5alpha-Dihydro-11beta-hydroxy-17-methyltestosterone C20H32O3 320 ModelSEED 0 1 0 null 0 -83.98 7.12856 null null null O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(C)O)C)C RNPQQCQDRWIESD-CGAVUXQXSA-N 79851 InChI=1S/C20H32O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h12,14-17,22-23H,4-11H2,1-3H3/t12-,14-,15-,16-,17+,18-,19-,20-/m0/s1 C15349 cpd11041 MNXM52608 Estra-1,3,5(10)-triene-3,16alpha-diol dipropionate Estra-1,3,5(10)-triene-3,16alpha-diol dipropionate C24H32O4 384 ModelSEED 0 1 0 null 0 -95.2 4.41461 null null null CCC(=O)O[C@@H]1C[C@@H]2[C@](C1)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC(=O)CC SPPGAQTVRFMVLJ-ISPHGWFKSA-N 79852 InChI=1S/C24H32O4/c1-4-22(25)27-16-7-9-18-15(12-16)6-8-20-19(18)10-11-24(3)14-17(13-21(20)24)28-23(26)5-2/h7,9,12,17,19-21H,4-6,8,10-11,13-14H2,1-3H3/t17-,19-,20-,21+,24-/m1/s1 C15350 cpd11042 MNXM39208 7alpha-Hydroxytestololactone 7alpha-Hydroxytestololactone C19H26O4 318 ModelSEED 0 1 0 null 0 -99.17 6.8503 null null null O=C1CC[C@]2(C(=C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)O2)C)O)C FOXXEHXXDDNIKJ-GBHAUCNQSA-N 79853 InChI=1S/C19H26O4/c1-18-7-5-12(20)9-11(18)10-15(21)17-13(18)6-8-19(2)14(17)3-4-16(22)23-19/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15+,17+,18-,19-/m0/s1 C15351 cpd11043 MNXM38518 6-(Dibromomethylene)testosterone 6-(Dibromomethylene)testosterone C20H26Br2O2 458 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)C(=C(Br)Br)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C XDDMZNADWGQPRQ-CERPAYOZSA-N 79854 InChI=1S/C20H26Br2O2/c1-19-7-5-11(23)9-16(19)13(18(21)22)10-12-14-3-4-17(24)20(14,2)8-6-15(12)19/h9,12,14-15,17,24H,3-8,10H2,1-2H3/t12-,14-,15-,17-,19+,20-/m0/s1 C15352 cpd11044 MNXM33655 17alpha-Methyl-6,7-dehydrotestosterone 17alpha-Methyl-6,7-dehydrotestosterone C20H28O2 300 ModelSEED 0 1 0 null 0 -20.57 6.8239 null null null O=C1CC[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C BRQAXEKVGOTNJM-HLXURNFRSA-N 79855 InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h4-5,12,15-17,22H,6-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 C15353 cpd11045 MNXM33679 17beta-Hydroxy-17-methyl-5alpha-androstane-3,11-dione 17beta-Hydroxy-17-methyl-5alpha-androstane-3,11-dione C20H30O3 318 ModelSEED 0 1 0 null 0 -77.42 7.13988 null null null O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@]2(C)O)C)C SLGYIGUMKJYZLP-ZBXKYCABSA-N 79856 InChI=1S/C20H30O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h12,14-15,17,23H,4-11H2,1-3H3/t12-,14-,15-,17+,18-,19-,20-/m0/s1 C15354 cpd11046 MNXM33178 11alpha-Hydroxy-5beta-pregnane-3,20-dione 11alpha-Hydroxy-5beta-pregnane-3,20-dione C21H32O3 332 ModelSEED 0 1 0 null 0 -73.21 7.12494 null null null O=C1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C XHCCPSKYYJBSAA-JMQWGRHHSA-N 79857 InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13,15-19,24H,4-11H2,1-3H3/t13-,15+,16-,17+,18-,19-,20+,21-/m1/s1 C15355 cpd11047 MNXM33668 17beta-Amino-5alpha-androstan-11beta-ol 17beta-Amino-5alpha-androstan-11beta-ol C19H34NO 292 ModelSEED 1 1 0 null 0 -14.13 7.18771 null null null O[C@H]1C[C@]2(C)[C@@H]([NH3+])CC[C@H]2[C@H]2[C@H]1[C@@]1(C)CCCC[C@@H]1CC2 OMKYOYBEVIPBMI-YISWTCPOSA-O 79858 InChI=1S/C19H33NO/c1-18-10-4-3-5-12(18)6-7-13-14-8-9-16(20)19(14,2)11-15(21)17(13)18/h12-17,21H,3-11,20H2,1-2H3/p+1/t12-,13+,14+,15+,16+,17-,18+,19+/m1/s1 C15356 cpd11048 MNXM46547 Cholesta-3,5-dien-7-one Cholesta-3,5-dien-7-one C27H42O 382 ModelSEED 0 1 0 null 0 26.32 6.83909 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[CH]2C(=O)C=C2[C@]1(C)CCC=C2)C)C TTXJJFWWNDJDNR-IUVLWAHFSA-N 79859 InChI=1S/C27H42O/c1-18(2)9-8-10-19(3)21-12-13-22-25-23(14-16-27(21,22)5)26(4)15-7-6-11-20(26)17-24(25)28/h6,11,17-19,21-23,25H,7-10,12-16H2,1-5H3/t19-,21-,22+,23+,25?,26+,27-/m1/s1 C15357 cpd11049 MNXM37373 4-Chloro-17alpha-methyltestosterone 4-Chloro-17alpha-methyltestosterone C20H29ClO2 336 ModelSEED 0 1 0 null 0 -30.45 6.9018 null null null O=C1CC[C@]2(C(=C1Cl)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C SOMOGWLYTLQJGT-XMUHMHRVSA-N 79860 InChI=1S/C20H29ClO2/c1-18-9-8-16(22)17(21)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h12-14,23H,4-11H2,1-3H3/t12-,13+,14+,18-,19+,20+/m1/s1 C15358 cpd11050 MNXM38517 6-(Dibromomethylene)-17beta-hydroxy-androst-4-en-3-one propionate 6-(Dibromomethylene)-17beta-hydroxy-androst-4-en-3-one propionate C23H30Br2O3 514 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=C(Br)Br)C2=CC(=O)CC[C@]12C ZVBFVKPTXOYOHX-WTBQFDOKSA-N 79861 InChI=1S/C23H30Br2O3/c1-4-20(27)28-19-6-5-16-14-12-15(21(24)25)18-11-13(26)7-9-22(18,2)17(14)8-10-23(16,19)3/h11,14,16-17,19H,4-10,12H2,1-3H3/t14-,16-,17-,19-,22+,23-/m0/s1 C15359 cpd11051 MNXM52995 Evadol hydrochloride Evadol hydrochloride C16H19NO3 273 ModelSEED 0 1 0 null 0 -15.76 1.94691 null null null COc1ccc(cc1)[CH]([CH](c1ccc(cc1)OC)O)[NH3+].Cl SBDJVBDJRLFVCL-UHFFFAOYSA-N 79862 InChI=1S/C16H19NO3.ClH/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12;/h3-10,15-16,18H,17H2,1-2H3;1H C15360 cpd11052 MNXM49166 Descinolone Descinolone C21H27FO5 378 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1C[C@H]([C@]2(O)C(=O)C)O)C)C DYCBAFABWCTLEN-PMVIMZBYSA-N 79863 InChI=1S/C21H27FO5/c1-11(23)21(27)16(25)9-15-14-5-4-12-8-13(24)6-7-18(12,2)20(14,22)17(26)10-19(15,21)3/h6-8,14-17,25-27H,4-5,9-10H2,1-3H3/t14-,15-,16+,17-,18-,19-,20-,21+/m0/s1 C15361 cpd11053 MNXM37665 4-Nitroestrone 4-Nitroestrone C18H20NO4 314 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2N(=O)=O)[O-] WNYWRAYXFFPPGN-QDTBLXIISA-M 79864 InChI=1S/C18H21NO4/c1-18-9-8-11-10-4-6-15(20)17(19(22)23)13(10)3-2-12(11)14(18)5-7-16(18)21/h4,6,11-12,14,20H,2-3,5,7-9H2,1H3/p-1/t11-,12-,14+,18+/m1/s1 C15362 cpd11054 MNXM38988 6beta,11alpha-Dihydroxyprogesterone 6beta,11alpha-Dihydroxyprogesterone C21H30O4 346 ModelSEED 0 1 0 null 0 -95.22 6.78431 null null null O=C1CC[C@]2(C(=C1)[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C KDHBHXVDYRGRDL-KDZLLLCRSA-N 79865 InChI=1S/C21H30O4/c1-11(22)14-4-5-15-13-9-17(24)16-8-12(23)6-7-20(16,2)19(13)18(25)10-21(14,15)3/h8,13-15,17-19,24-25H,4-7,9-10H2,1-3H3/t13-,14+,15-,17+,18+,19+,20-,21+/m0/s1 C15363 cpd11055 MNXM468405 15alpha-Hydroxyprogesterone 15alpha-Hydroxyprogesterone C21H30O3 330 ModelSEED 0 1 0 null 0 -55.38 6.82195 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H](O)C[C@@H]2C(=O)C)C)C LEWIUXKKQXGQRR-UOUVBWGTSA-N 79866 InChI=1S/C21H30O3/c1-12(22)17-11-18(24)19-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19-,20+,21-/m1/s1 C15364 cpd11056 MNXM37723 4-Pregnene-16alpha,21-diol-3,20-dione 4-Pregnene-16alpha,21-diol-3,20-dione C21H30O4 346 ModelSEED 0 1 0 null 0 -91.61 6.82165 null null null OCC(=O)[C@H]1[C@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C XSQXOTFDJSEPRD-ROVFHEEESA-N 79867 InChI=1S/C21H30O4/c1-20-7-5-13(23)9-12(20)3-4-14-15(20)6-8-21(2)16(14)10-17(24)19(21)18(25)11-22/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15+,16+,17-,19-,20+,21+/m1/s1 C15365 cpd11057 MNXM52644 Estrone 16-oxime Estrone 16-oxime C18H21NO3 299 ModelSEED 0 1 0 null 0 -16.48 5.7433 null null null O/N=C/1\C[C@@H]2[C@](C1=O)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O IRFSYLYJKJQLIR-VGSXEYKCSA-N 79868 InChI=1S/C18H21NO3/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19-22)17(18)21/h3,5,8,13-15,20,22H,2,4,6-7,9H2,1H3/b19-16+/t13-,14-,15+,18+/m1/s1 C15366 cpd11058 MNXM36981 3beta-Methoxyandrost-5-en-16beta-ol 3beta-Methoxyandrost-5-en-16beta-ol C20H32O2 304 ModelSEED 0 1 0 null 0 -15.35 6.88806 null null null CO[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@@H](C2)O)C)C1)C OUMKTFKBXXEGOM-ZPNXQJJCSA-N 79869 InChI=1S/C20H32O2/c1-19-8-7-17-16(18(19)11-14(21)12-19)5-4-13-10-15(22-3)6-9-20(13,17)2/h4,14-18,21H,5-12H2,1-3H3/t14-,15-,16+,17-,18-,19+,20-/m0/s1 C15367 cpd11059 MNXM38402 Pregnanetriolone Pregnanetriolone C21H34O4 350 ModelSEED 0 1 0 null 0 -120.4 7.13577 null null null O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@]2(O)[C@@H](O)C)C)C WKFXHNDWEHDGQD-ZQRGSSBZSA-N HMDB41997 79870 InChI=1S/C21H34O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h12-16,18,22-23,25H,4-11H2,1-3H3/t12-,13+,14+,15-,16-,18+,19-,20-,21-/m0/s1 C15368 cpd11060 MNXM39642 9alpha-Fluoro-11beta-hydroxy-2alpha-methylprogesterone 9alpha-Fluoro-11beta-hydroxy-2alpha-methylprogesterone C22H31FO3 362 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)[C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)[C@@H](C[C@]12C)C)F CTXGUGSLVSMAHY-AJMINZBYSA-N 79871 InChI=1S/C22H31FO3/c1-12-10-21(4)14(9-18(12)25)5-6-17-16-8-7-15(13(2)24)20(16,3)11-19(26)22(17,21)23/h9,12,15-17,19,26H,5-8,10-11H2,1-4H3/t12-,15-,16+,17+,19+,20-,21+,22+/m1/s1 C15369 cpd11061 MNXM42068 16,17-(3',2'-Quinolino)androst-5-en-3beta-ol 16,17-(3',2'-Quinolino)androst-5-en-3beta-ol C26H31NO 373 ModelSEED 0 1 0 null 0 80.82 7.41697 null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3Cc3c2nc2c(c3)cccc2)C)C1)C FBJRIAWDMVBAAE-RACKXPAOSA-N 79872 InChI=1S/C26H31NO/c1-25-11-9-19(28)15-18(25)7-8-20-21(25)10-12-26(2)22(20)14-17-13-16-5-3-4-6-23(16)27-24(17)26/h3-7,13,19-22,28H,8-12,14-15H2,1-2H3/t19-,20+,21-,22-,25-,26-/m0/s1 C15370 cpd11062 MNXM39545 9-Bromo-17beta-hydroxy-17-methylandrost-4-ene-3,11-dione 9-Bromo-17beta-hydroxy-17-methylandrost-4-ene-3,11-dione C20H27BrO3 395 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@]2(Br)C(=O)C[C@]2([C@H]1CC[C@]2(C)O)C)C PFQNFOUXMWTIHZ-MWTXUKJESA-N 79873 InChI=1S/C20H27BrO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-15,24H,4-9,11H2,1-3H3/t14-,15-,17-,18-,19-,20-/m0/s1 C15371 cpd11063 MNXM33169 11alpha-Hydroxytestosterone diacetate 11alpha-Hydroxytestosterone diacetate C23H32O5 388 ModelSEED 0 1 0 null 0 -139.73 6.8765 null null null CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@H]2[C@H]2[C@H]1[C@@]1(C)CCC(=O)C=C1CC2)OC(=O)C GBEMDSZXTFIZDP-CXJHFUFTSA-N 79874 InChI=1S/C23H32O5/c1-13(24)27-19-12-23(4)18(7-8-20(23)28-14(2)25)17-6-5-15-11-16(26)9-10-22(15,3)21(17)19/h11,17-21H,5-10,12H2,1-4H3/t17-,18-,19+,20-,21+,22-,23-/m0/s1 C15372 cpd11064 MNXM38327 5alpha-Androstan-17beta-ol propionate 5alpha-Androstan-17beta-ol propionate C22H36O2 332 ModelSEED 0 1 0 null 0 -45.37 7.27141 null null null CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCCC2 LBGCQMWKTKHISP-WZYQIZRJSA-N 79875 InChI=1S/C22H36O2/c1-4-20(23)24-19-11-10-17-16-9-8-15-7-5-6-13-21(15,2)18(16)12-14-22(17,19)3/h15-19H,4-14H2,1-3H3/t15-,16+,17+,18+,19+,21+,22+/m1/s1 C15373 cpd11065 MNXM33720 7alpha-Methyltestosterone propionate 7alpha-Methyltestosterone propionate C23H34O3 358 ModelSEED 0 1 0 null 0 -62.81 6.83811 null null null CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](C)CC2=CC(=O)CC[C@]12C JGZZOTUMEGZYFB-UXPCPDBYSA-N 79876 InChI=1S/C23H34O3/c1-5-20(25)26-19-7-6-17-21-14(2)12-15-13-16(24)8-10-22(15,3)18(21)9-11-23(17,19)4/h13-14,17-19,21H,5-12H2,1-4H3/t14-,17+,18+,19+,21+,22+,23+/m1/s1 C15374 cpd11066 MNXM42424 Apocholic acid Apocholic acid C24H37O4 389 ModelSEED -1 1 0 null 0 -97.95 6.84748 null null null O[C@@H]1CC[C@]2([C@@H](C1)CCC1=C3[C@@]([C@H](C[C@H]21)O)(C)[C@H](CC3)[C@@H](CCC(=O)[O-])C)C XWJTYEGVQBFZHI-IMPNNSMHSA-M 79877 InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-16,18,20-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,18-,20+,21+,23+,24-/m1/s1 C15375 cpd11067 MNXM33656 17alpha-Methyl-5alpha-androstane-3alpha,17beta-diol 17alpha-Methyl-5alpha-androstane-3alpha,17beta-diol C20H34O2 306 ModelSEED 0 1 0 null 0 -50.7 7.19502 null null null O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C QGKQXZFZOIQFBI-XSWYFRFISA-N 79878 InChI=1S/C20H34O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h13-17,21-22H,4-12H2,1-3H3/t13-,14+,15+,16-,17-,18-,19-,20-/m0/s1 C15376 cpd11068 MNXM48972 17beta-Hydroxy-5alpha-androst-1-en-3-one 17beta-Hydroxy-5alpha-androst-1-en-3-one C19H28O2 288 ModelSEED 0 1 0 null 0 -33.81 7.0724 null null null O=C1C=C[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C OKJCFMUGMSVJBG-ABEVXSGRSA-N 59714 InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-17,21H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1 C15377 cpd11069 MNXM43227 B-Norcholesterol B-Norcholesterol C26H44O 372 ModelSEED 0 1 0 null 0 12.39 6.83497 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=C2[C@]1(C)CC[C@@H](C2)O)C)C WEZNLBQEKWESKA-XSLNCIIRSA-N 79879 InChI=1S/C26H44O/c1-17(2)7-6-8-18(3)22-9-10-23-21-16-19-15-20(27)11-13-25(19,4)24(21)12-14-26(22,23)5/h16-18,20-24,27H,6-15H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26-/m1/s1 C15378 cpd11070 MNXM36978 3beta-Hydroxylanostane-7,11-dione acetate 3beta-Hydroxylanostane-7,11-dione acetate C32H52O4 500 ModelSEED 0 1 0 null 0 -121.27 9.60695 null null null CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC(=O)[C@H]1[C@H]2C(=O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)OC(=O)C)C)C)C WFKYHSDKVGOEMG-BYOCFGTCSA-N 79880 InChI=1S/C32H52O4/c1-19(2)11-10-12-20(3)22-13-16-31(8)28-23(34)17-25-29(5,6)26(36-21(4)33)14-15-30(25,7)27(28)24(35)18-32(22,31)9/h19-20,22,25-28H,10-18H2,1-9H3/t20-,22-,25+,26+,27+,28-,30+,31+,32-/m1/s1 C15379 cpd11071 MNXM39560 9-Fluoro-11beta,16alpha-dihydroxypregn-4-ene-3,20-dione 9-Fluoro-11beta,16alpha-dihydroxypregn-4-ene-3,20-dione C21H29FO4 364 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1C[C@H]([C@@H]2C(=O)C)O)C)C UJCIAYKVFFBSLE-FJCZRMHDSA-N 79881 InChI=1S/C21H29FO4/c1-11(23)18-16(25)9-15-14-5-4-12-8-13(24)6-7-20(12,3)21(14,22)17(26)10-19(15,18)2/h8,14-18,25-26H,4-7,9-10H2,1-3H3/t14-,15-,16+,17-,18-,19-,20-,21-/m0/s1 C15380 cpd11072 MNXM38963 6alpha,9-Difluoro-11beta-hydroxyprogesterone 6alpha,9-Difluoro-11beta-hydroxyprogesterone C21H28F2O3 366 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)[C@@H](F)C[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C GAMLTIKHOQMWBH-WHDPAWKTSA-N 79882 InChI=1S/C21H28F2O3/c1-11(24)13-4-5-14-15-9-17(22)16-8-12(25)6-7-20(16,3)21(15,23)18(26)10-19(13,14)2/h8,13-15,17-18,26H,4-7,9-10H2,1-3H3/t13-,14+,15+,17+,18+,19-,20+,21+/m1/s1 C15381 cpd11073 MNXM52611 Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate C24H30O6 414 ModelSEED 0 1 0 null 0 -175.73 4.46099 null null null CC(=O)Oc1ccc2c(c1)[C@@H](OC(=O)C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)C)C LMXGPAGGDXVARU-ULHSUKCYSA-N 79883 InChI=1S/C24H30O6/c1-13(25)28-16-5-6-17-18-9-10-24(4)21(7-8-23(24)30-15(3)27)19(18)12-22(20(17)11-16)29-14(2)26/h5-6,11,18-19,21-23H,7-10,12H2,1-4H3/t18-,19-,21+,22+,23+,24+/m1/s1 C15382 cpd11074 MNXM723420 3-Phenyl-5-ureido-1,2,4-triazole 3-Phenyl-5-ureido-1,2,4-triazole C9H9N5O 203 ModelSEED 0 1 0 null 0 23.11 1.9299 null null null NC(=O)Nc1n[nH]c(n1)c1ccccc1 NNGQGGVMXJBENY-UHFFFAOYSA-O InChI=1S/C9H8N5O/c10-8(15)12-9-11-7(13-14-9)6-4-2-1-3-5-6/h1-5H,(H3-,10,11,12,13,14,15)/q-1/p+1 cpd11075 MNXM33297 12alpha-Hydroxy-5beta-pregnane-3,20-dione 12alpha-Hydroxy-5beta-pregnane-3,20-dione C21H32O3 332 ModelSEED 0 1 0 null 0 -73.21 7.12494 null null null O=C1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C WOUWWZYKGYDVMI-PHFNMVBRSA-N 79885 InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h13,15-19,24H,4-11H2,1-3H3/t13-,15+,16-,17+,18+,19+,20+,21-/m1/s1 C15384 cpd11076 MNXM48529 A-Nortestololactone A-Nortestololactone C18H24O3 288 ModelSEED 0 1 0 null 0 -62.51 6.84574 null null null O=C1C=C2[C@@](C1)(C)[C@H]1CC[C@]3([C@H]([C@@H]1CC2)CCC(=O)O3)C RTTQARJXLDHUQT-RCMKLKEOSA-N 79886 InChI=1S/C18H24O3/c1-17-10-12(19)9-11(17)3-4-13-14(17)7-8-18(2)15(13)5-6-16(20)21-18/h9,13-15H,3-8,10H2,1-2H3/t13-,14+,15+,17+,18+/m1/s1 C15385 cpd11077 MNXM48528 D-Homo-17a-oxaandrosta-4,6-diene-3,17-dione D-Homo-17a-oxaandrosta-4,6-diene-3,17-dione C19H24O3 300 ModelSEED 0 1 0 null 0 -53.59 6.85079 null null null O=C1CC[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)O2)C)C WBVXIQWOMMQAAX-DZBHQSCQSA-N 79887 InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h3-4,11,14-16H,5-10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1 C15386 cpd11078 MNXM32754 1-Dehydro-9-fluoro-11-oxotestololactone 1-Dehydro-9-fluoro-11-oxotestololactone C19H21FO4 332 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)C(=O)C[C@]2([C@H]1CCC(=O)O2)C)C YIGCZRBQSHBYRL-ZENYQMPMSA-N 79888 InChI=1S/C19H21FO4/c1-17-8-7-12(21)9-11(17)3-4-14-13-5-6-16(23)24-18(13,2)10-15(22)19(14,17)20/h7-9,13-14H,3-6,10H2,1-2H3/t13-,14-,17-,18-,19-/m0/s1 C15387 cpd11079 MNXM36587 17-Vinylestradiol 3-methyl ether 17-Vinylestradiol 3-methyl ether C21H28O2 312 ModelSEED 0 1 0 null 0 13.11 4.37655 null null null C=C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC BFJGDRRSEQORFA-MJCUULBUSA-N 79889 InChI=1S/C21H28O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h4,6,8,13,17-19,22H,1,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1 C15388 cpd11080 MNXM109050 Stilbamidine dihydrochloride Stilbamidine dihydrochloride C16H16N4 264 ModelSEED 0 1 0 null 0 64.7 4.01891 null null null NC(=[NH2+])c1ccc(cc1)/C=C/c1ccc(cc1)C(=[NH2+])N.Cl.Cl InChI=1S/C16H16N4.Cl2H2/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20;;/h1-10H,(H3,17,18)(H3,19,20);2*1H/b2-1+;; cpd11081 MNXM34016 1alpha,5alpha-Epidithio-17a-oxa-D-homoandrostan-3,17-dione 1alpha,5alpha-Epidithio-17a-oxa-D-homoandrostan-3,17-dione C19H26O3S2 366 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C[C@H]2SS[C@]3(C1)[C@@]2(C)[C@H]1CC[C@]2([C@H]([C@@H]1CC3)CCC(=O)O2)C ROCVZARQFKQHCD-FQRJZAEESA-N 79891 InChI=1S/C19H26O3S2/c1-17-7-6-14-12(13(17)3-4-16(21)22-17)5-8-19-10-11(20)9-15(23-24-19)18(14,19)2/h12-15H,3-10H2,1-2H3/t12-,13-,14-,15-,17-,18-,19+/m0/s1 C15390 cpd11082 MNXM36888 3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one 3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one C21H34O3 334 ModelSEED 0 1 0 null 0 -79.77 7.13865 null null null O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C QIVOTMOKECOCJC-OCBUSJJZSA-N 79892 InChI=1S/C21H34O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h13-19,23-24H,4-11H2,1-3H3/t13-,14-,15+,16-,17+,18+,19+,20+,21-/m1/s1 C15391 cpd11083 MNXM32747 1-Chloro-4-(2,2-dichloro-1-phenylethyl)benzene 1-Chloro-4-(2,2-dichloro-1-phenylethyl)benzene C14H11Cl3 284 ModelSEED 0 1 0 null 0 50.92 1.84856 null null null ClC([CH](c1ccccc1)c1ccc(cc1)Cl)Cl WGVZTXVTROOVLN-UHFFFAOYSA-N 79893 InChI=1S/C14H11Cl3/c15-12-8-6-11(7-9-12)13(14(16)17)10-4-2-1-3-5-10/h1-9,13-14H C15392 cpd11084 MNXM34950 2-Chlorobenzhydrol 2-Chlorobenzhydrol C13H11ClO 218 ModelSEED 0 1 0 null 0 21.42 1.65299 null null null Clc1ccccc1[CH](c1ccccc1)O JGDRELLAZGINQM-UHFFFAOYSA-N 79894 InChI=1S/C13H11ClO/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9,13,15H C15393 cpd11085 MNXM34327 6-(2,2,2-Trifluoroacetamide)-3,4-benzocoumarin 6-(2,2,2-Trifluoroacetamide)-3,4-benzocoumarin C15H8F3NO3 307 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(C(F)(F)F)Nc1ccc2c(c1)c1ccccc1c(=O)o2 XUKKGDUMWVJYEZ-UHFFFAOYSA-N 79895 InChI=1S/C15H8F3NO3/c16-15(17,18)14(21)19-8-5-6-12-11(7-8)9-3-1-2-4-10(9)13(20)22-12/h1-7H,(H,19,21) C15394 cpd11086 MNXM33702 4-Methyl-19-nortestosterone 4-Methyl-19-nortestosterone C19H28O2 288 ModelSEED 0 1 0 null 0 -15.26 4.8962 null null null O=C1CC[C@H]2C(=C1C)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C LKABUQNJWMHBKS-FIAUESIKSA-N 79896 InChI=1S/C19H28O2/c1-11-12-3-4-15-14(13(12)5-7-17(11)20)9-10-19(2)16(15)6-8-18(19)21/h13-16,18,21H,3-10H2,1-2H3/t13-,14+,15+,16-,18-,19-/m0/s1 C15395 cpd11087 MNXM36956 3beta-Chloro-5-androsten-17beta-ol 3beta-Chloro-5-androsten-17beta-ol C19H29ClO 308 ModelSEED 0 1 0 null 0 1.3 6.89779 null null null Cl[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2O)C)C1)C HYYXUOULPYGCRM-LOVVWNRFSA-N 79897 InChI=1S/C19H29ClO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1 C15396 cpd11088 MNXM38497 6-(2-Chloroallylthio)purine 6-(2-Chloroallylthio)purine C8H7ClN4S 226 ModelSEED 0 1 0 null 0 102.39 2.88501 null null null ClC(=C)CSc1ncnc2c1nc[nH]2 DHCQTENXTQSPQS-UHFFFAOYSA-N 79898 InChI=1S/C8H7ClN4S/c1-5(9)2-14-8-6-7(11-3-10-6)12-4-13-8/h3-4H,1-2H2,(H,10,11,12,13) C15397 cpd11089 MNXM33036 10,13-Dimethyl-11-docosyne-10,13-diol 10,13-Dimethyl-11-docosyne-10,13-diol C24H46O2 366 ModelSEED 0 1 0 null 0 25.76 4.91038 null null null CCCCCCCCCC(C#CC(CCCCCCCCC)(O)C)(O)C SVJREAUWQPERAY-UHFFFAOYSA-N 79899 InChI=1S/C24H46O2/c1-5-7-9-11-13-15-17-19-23(3,25)21-22-24(4,26)20-18-16-14-12-10-8-6-2/h25-26H,5-20H2,1-4H3 C15398 cpd11090 MNXM33620 17-Methyl-5alpha-androstane-11beta,17beta-diol 17-Methyl-5alpha-androstane-11beta,17beta-diol C20H34O2 306 ModelSEED 0 1 0 null 0 -50.7 7.19502 null null null O[C@H]1C[C@@]2(C)[C@H]([C@H]3[C@H]1[C@@]1(C)CCCC[C@@H]1CC3)CC[C@]2(C)O XAECMTJMUAHJFL-BIQOYULWSA-N 79900 InChI=1S/C20H34O2/c1-18-10-5-4-6-13(18)7-8-14-15-9-11-20(3,22)19(15,2)12-16(21)17(14)18/h13-17,21-22H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18+,19+,20+/m1/s1 C15399 cpd11091 MNXM39548 9-Chloro-11beta-hydroxy-17-methyltestosterone 9-Chloro-11beta-hydroxy-17-methyltestosterone C20H29ClO3 352 ModelSEED 0 1 0 null 0 -80.02 9.46779 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@]2(Cl)[C@@H](O)C[C@]2([C@H]1CC[C@]2(C)O)C)C VRTQRHLAZBBCKG-RBZZARIASA-N 79901 InChI=1S/C20H29ClO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1 C15400 cpd11092 MNXM33196 11beta-Hydroxy-4,17-dimethyltestosterone 11beta-Hydroxy-4,17-dimethyltestosterone C21H32O3 332 ModelSEED 0 1 0 null 0 -66.56 6.83513 null null null O[C@H]1C[C@@]2(C)[C@H]([C@H]3[C@H]1[C@@]1(C)CCC(=O)C(=C1CC3)C)CC[C@]2(C)O WGWIOQHCYQKREK-HWNNUFKUSA-N 79902 InChI=1S/C21H32O3/c1-12-14-6-5-13-15-7-10-21(4,24)20(15,3)11-17(23)18(13)19(14,2)9-8-16(12)22/h13,15,17-18,23-24H,5-11H2,1-4H3/t13-,15-,17-,18+,19-,20-,21-/m0/s1 C15401 cpd11093 MNXM33716 1-Dehydro-7alpha,17-dimethyltestosterone 1-Dehydro-7alpha,17-dimethyltestosterone C21H30O2 314 ModelSEED 0 1 0 null 0 -19.29 6.78392 null null null O=C1C=C[C@]2(C(=C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C)C XPQMZKUPBXMJTQ-VLOLGRDOSA-N 79903 InChI=1S/C21H30O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h5,8,12-13,16-18,23H,6-7,9-11H2,1-4H3/t13-,16+,17+,18-,19+,20+,21+/m1/s1 C15402 cpd11094 MNXM36882 Tetrahydro-21-deoxycortisol Tetrahydro-21-deoxycortisol C21H34O4 350 ModelSEED 0 1 0 null 0 -118.94 7.14023 null null null O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C VHYUGQIWISVBRT-SUTVCERISA-N 79904 InChI=1S/C21H34O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h13-18,23-25H,4-11H2,1-3H3/t13-,14-,15+,16+,17+,18-,19+,20+,21+/m1/s1 C15403 cpd11095 MNXM36942 3beta,17-Dihydroxy-5alpha-pregnane-11,20-dione 3-acetate 3beta,17-Dihydroxy-5alpha-pregnane-11,20-dione 3-acetate C23H34O5 390 ModelSEED 0 1 0 null 0 -149.83 7.1458 null null null CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C RSBZZVJLNTXCGU-FEQOUAIHSA-N 79905 InChI=1S/C23H34O5/c1-13(24)23(27)10-8-18-17-6-5-15-11-16(28-14(2)25)7-9-21(15,3)20(17)19(26)12-22(18,23)4/h15-18,20,27H,5-12H2,1-4H3/t15-,16-,17-,18-,20+,21-,22-,23-/m0/s1 C15404 cpd11096 MNXM33669 17beta-Carbomethoxyandrost-5-en-3beta-ol 17beta-Carbomethoxyandrost-5-en-3beta-ol C21H32O3 332 ModelSEED 0 1 0 null 0 -67.45 6.8889 null null null COC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O WGYHVQYXJNPQAA-WPWXJNKXSA-N 79906 InChI=1S/C21H32O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h4,14-18,22H,5-12H2,1-3H3/t14-,15-,16-,17-,18+,20-,21-/m0/s1 C15405 cpd11097 MNXM38322 5alpha-Androst-1-ene-3,11,17-trione 5alpha-Androst-1-ene-3,11,17-trione C19H24O3 300 ModelSEED 0 1 0 null 0 -60.53 7.06012 null null null O=C1C=C[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CCC2=O)C)C NYLSQMMWVJMFFO-XNTXBEAUSA-N 79907 InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-8,11,13-14,17H,3-6,9-10H2,1-2H3/t11-,13-,14-,17+,18-,19-/m0/s1 C15406 cpd11098 MNXM39549 9-Chloro-17beta-hydroxy-17-methylandrost-4-ene-3,11-dione 9-Chloro-17beta-hydroxy-17-methylandrost-4-ene-3,11-dione C20H27ClO3 350 ModelSEED 0 1 0 null 0 -73.46 9.47632 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@]2(Cl)C(=O)C[C@]2([C@H]1CC[C@]2(C)O)C)C XRYZUTZZFFLDKN-MWTXUKJESA-N 79908 InChI=1S/C20H27ClO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-15,24H,4-9,11H2,1-3H3/t14-,15-,17-,18-,19-,20-/m0/s1 C15407 cpd11099 MNXM35815 2alpha-Fluorotestosterone propionate 2alpha-Fluorotestosterone propionate C22H31FO3 362 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)[C@@H](C[C@]12C)F DKDMFHJMQAAUII-UNIYACPOSA-N 79909 InChI=1S/C22H31FO3/c1-4-20(25)26-19-8-7-15-14-6-5-13-11-18(24)17(23)12-22(13,3)16(14)9-10-21(15,19)2/h11,14-17,19H,4-10,12H2,1-3H3/t14-,15-,16-,17+,19-,21-,22-/m0/s1 C15408 cpd11100 MNXM33721 17beta-Hydroxy-A-norandrost-3(5)-en-2-one propionate 17beta-Hydroxy-A-norandrost-3(5)-en-2-one propionate C21H30O3 330 ModelSEED 0 1 0 null 0 -64 6.82177 null null null CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)C[C@]12C MXTKBLVVTKERGO-ZKHIMWLXSA-N 79910 InChI=1S/C21H30O3/c1-4-19(23)24-18-8-7-16-15-6-5-13-11-14(22)12-21(13,3)17(15)9-10-20(16,18)2/h11,15-18H,4-10,12H2,1-3H3/t15-,16-,17-,18-,20-,21-/m0/s1 C15409 cpd11101 MNXM32494 1-(o-Chlorophenyl)-1-(p-chlorophenyl)ethane 1-(o-Chlorophenyl)-1-(p-chlorophenyl)ethane C14H12Cl2 250 ModelSEED 0 1 0 null 0 53.91 1.89885 null null null Clc1ccc(cc1)[CH](c1ccccc1Cl)C MVWVMBLDBKTOJG-UHFFFAOYSA-N 79911 InChI=1S/C14H12Cl2/c1-10(11-6-8-12(15)9-7-11)13-4-2-3-5-14(13)16/h2-10H,1H3 C15410 cpd11102 MNXM43785 2-Chloro-1,2-diphenylethylamine hydrochloride 2-Chloro-1,2-diphenylethylamine hydrochloride C14H14ClN 231 ModelSEED 0 1 0 null 0 65.2 1.7238 null null null Cl[CH]([CH](c1ccccc1)[NH3+])c1ccccc1.Cl GVKJUMBEYUTLLX-UHFFFAOYSA-N 79912 InChI=1S/C14H14ClN.ClH/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;/h1-10,13-14H,16H2;1H C15411 cpd11103 MNXM33701 4-Methyltestosterone 4-Methyltestosterone C20H30O2 302 ModelSEED 0 1 0 null 0 -25.4 6.87946 null null null O=C1CC[C@]2(C(=C1C)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C RSOKUNXLBOCFIH-INAMJSSCSA-N 79913 InChI=1S/C20H30O2/c1-12-14-5-4-13-15-6-7-18(22)20(15,3)10-8-16(13)19(14,2)11-9-17(12)21/h13,15-16,18,22H,4-11H2,1-3H3/t13-,15-,16-,18-,19-,20-/m0/s1 C15412 cpd11104 MNXM33698 17beta-Hydroxy-4,4,17-trimethylandrost-5-en-3-one 17beta-Hydroxy-4,4,17-trimethylandrost-5-en-3-one C22H34O2 330 ModelSEED 0 1 0 null 0 -28.07 6.86718 null null null O=C1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@]2(C)O)C)C1(C)C)C WSGNVOUHNLZNHQ-OFUYBIASSA-N 79914 InChI=1S/C22H34O2/c1-19(2)17-7-6-14-15(20(17,3)11-10-18(19)23)8-12-21(4)16(14)9-13-22(21,5)24/h7,14-16,24H,6,8-13H2,1-5H3/t14-,15+,16+,20-,21+,22+/m1/s1 C15413 cpd11105 MNXM38970 6alpha-Fluorotestosterone acetate 6alpha-Fluorotestosterone acetate C21H29FO3 348 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H](C2=CC(=O)CC[C@]12C)F WPNUMSNCHRJGOV-CWFJNAJYSA-N 79915 InChI=1S/C21H29FO3/c1-12(23)25-19-5-4-15-14-11-18(22)17-10-13(24)6-8-20(17,2)16(14)7-9-21(15,19)3/h10,14-16,18-19H,4-9,11H2,1-3H3/t14-,15-,16-,18-,19-,20+,21-/m0/s1 C15414 cpd11106 MNXM32982 1-Phenyltetrazole-5-thiol 1-Phenyltetrazole-5-thiol C7H6N4S 178 ModelSEED 0 1 0 null 0 75.216 2.1396 null null null S=c1[nH]nnn1c1ccccc1 GGZHVNZHFYCSEV-UHFFFAOYSA-N 79916 InChI=1S/C7H6N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h1-5H,(H,8,10,12) C15415 cpd11107 MNXM33709 6-Ketodihydrotestosterone 6-Ketodihydrotestosterone C19H28O3 304 ModelSEED 0 1 0 null 0 -76.1 7.12662 null null null O=C1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C SOQWQZZNPGBTQR-YDOJUKJESA-N 79917 InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h12-15,17,22H,3-10H2,1-2H3/t12-,13-,14-,15+,17-,18+,19-/m0/s1 C15416 cpd11108 MNXM36973 3beta-Acetoxy-5alpha-pregnan-20-one 3beta-Acetoxy-5alpha-pregnan-20-one C23H36O3 360 ModelSEED 0 1 0 null 0 -77.38 7.20847 null null null CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C GFHOQCXDABGYAL-POBGKJHXSA-N 79918 InChI=1S/C23H36O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h16-21H,5-13H2,1-4H3/t16-,17-,18-,19+,20-,21-,22-,23+/m0/s1 C15417 cpd11109 MNXM37963 5-(alpha-Phenylethyl)semioxamazide 5-(alpha-Phenylethyl)semioxamazide C10H13N3O2 207 ModelSEED 0 1 0 null 0 -26.87 1.56695 null null null NNC(=O)C(=O)N[CH](c1ccccc1)C UQXPGBTUPFWHEF-UHFFFAOYSA-N 79919 InChI=1S/C10H13N3O2/c1-7(8-5-3-2-4-6-8)12-9(14)10(15)13-11/h2-7H,11H2,1H3,(H,12,14)(H,13,15) C15418 cpd11110 MNXM87569 trans-2-Phenylcyclopropanecarboxylic acid trans-2-Phenylcyclopropanecarboxylic acid C10H9O2 161 ModelSEED -1 1 0 null 0 -24.24 1.81539 null null null [O-]C(=O)[C@@H]1C[C@H]1c1ccccc1 AHDDRJBFJBDEPW-DTWKUNHWSA-M 79920 InChI=1S/C10H10O2/c11-10(12)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,11,12)/p-1/t8-,9+/m0/s1 C15419 cpd11111 MNXM38361 5alpha-Pregn-2-en-20-one 5alpha-Pregn-2-en-20-one C21H32O 300 ModelSEED 0 1 0 null 0 10.47 7.13211 null null null CC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC=CC2 PERPPAKFLWZECF-QYYVTAPASA-N 79921 InChI=1S/C21H32O/c1-14(22)17-9-10-18-16-8-7-15-6-4-5-12-20(15,2)19(16)11-13-21(17,18)3/h4-5,15-19H,6-13H2,1-3H3/t15-,16+,17-,18+,19+,20+,21-/m1/s1 C15420 cpd11112 MNXM35259 2-Methyl-5alpha-androst-2-en-17beta-ol acetate 2-Methyl-5alpha-androst-2-en-17beta-ol acetate C22H34O2 330 ModelSEED 0 1 0 null 0 -36.84 7.13928 null null null CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC(=CC2)C BNUOBHYLRSENSB-BHXFFAOXSA-N 79922 InChI=1S/C22H34O2/c1-14-5-6-16-7-8-17-18-9-10-20(24-15(2)23)21(18,3)12-11-19(17)22(16,4)13-14/h5,16-20H,6-13H2,1-4H3/t16-,17+,18+,19+,20+,21+,22+/m1/s1 C15421 cpd11113 MNXM35819 2alpha-Methyl-17beta-[(tetrahydro-2H-pyran-2-yl)oxy]-5alpha- androstan-3-one 2alpha-Methyl-17beta-[(tetrahydro-2H-pyran-2-yl)oxy]-5alpha- androstan-3-one C25H40O3 388 ModelSEED 0 1 0 null 0 -45.55 7.53728 null null null O=C1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@H]1C)C)CC[C@]1([C@H]3CC[C@@H]1O[CH]1CCCCO1)C NKYKRIBPUJYTRX-SCDCJRKHSA-N 79923 InChI=1S/C25H40O3/c1-16-15-25(3)17(14-21(16)26)7-8-18-19-9-10-22(24(19,2)12-11-20(18)25)28-23-6-4-5-13-27-23/h16-20,22-23H,4-15H2,1-3H3/t16-,17+,18+,19+,20+,22+,23?,24+,25+/m1/s1 C15422 cpd11114 MNXM42064 3alpha,17beta-Diacetoxyandrost-4-ene 3alpha,17beta-Diacetoxyandrost-4-ene C23H34O4 374 ModelSEED 0 1 0 null 0 -104.9 6.93243 null null null CC(=O)O[C@@H]1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)C)C)C FKDRTPPOFBKQAT-KVWWBZGASA-N 79924 InChI=1S/C23H34O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h13,17-21H,5-12H2,1-4H3/t17-,18+,19+,20+,21+,22+,23+/m1/s1 C15423 cpd11115 MNXM52610 17beta-Estradiol 3-phosphate 17beta-Estradiol 3-phosphate C18H24O5P 351 ModelSEED -1 1 0 null 0 -236.04 4.32339 null null null O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OP(=O)([O-])[O-] HRGSZQQJTWZVHP-ZBRFXRBCSA-L 79925 InChI=1S/C18H25O5P/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H2,20,21,22)/p-2/t14-,15-,16+,17+,18+/m1/s1 C15424 cpd11116 MNXM33122 11-Deoxycorticosterone hydrogen succinate 11-Deoxycorticosterone hydrogen succinate C25H33O6 429 ModelSEED -1 1 0 null 0 -165.43 6.89193 null null null [O-]C(=O)CCC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C CYWICJWKZPXJSA-PQWRYPMOSA-M 62112 InChI=1S/C25H34O6/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29/h13,17-20H,3-12,14H2,1-2H3,(H,28,29)/p-1/t17-,18-,19-,20+,24-,25-/m0/s1 C15425 cpd11117 MNXM34555 2,5-Bis[(iodomercuri)methyl]-p-dioxane 2,5-Bis[(iodomercuri)methyl]-p-dioxane C6H10Hg2I2O2 770 ModelSEED 2 1 0 null 0 10000000 10000000 null null null I[Hg]C[CH]1OC[CH](OC1)C[Hg]I NZOHALCQLXDJDI-UHFFFAOYSA-L 79926 InChI=1S/C6H10O2.2Hg.2HI/c1-5-3-8-6(2)4-7-5;;;;/h5-6H,1-4H2;;;2*1H/q;2*+1;;/p-2 C15426 cpd11118 MNXM34815 2-Amino-1,2-bis(p-chlorophenyl)ethanol 2-Amino-1,2-bis(p-chlorophenyl)ethanol C14H14Cl2NO 282 ModelSEED 1 1 0 null 0 14.89 1.92828 null null null Clc1ccc(cc1)[CH]([CH](c1ccc(cc1)Cl)O)[NH3+] ILMMSBJXXQIEEM-UHFFFAOYSA-O 79927 InChI=1S/C14H13Cl2NO/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8,13-14,18H,17H2/p+1 C15427 cpd11119 MNXM42805 Madecassol Madecassol C48H78O19 958 ModelSEED 0 1 0 null 0 -608.22 13.6112 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O WYQVAPGDARQUBT-FGWHUCSPSA-N HMDB36656 79928 InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22+,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1 C15428 cpd11120 MNXM33587 Cortisone 21-succinate Cortisone 21-succinate C25H31O8 459 ModelSEED -1 1 0 null 0 -237.88 6.85456 null null null [O-]C(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C WVSVAJGDZIWYBX-WFLBVZAHSA-M 79929 InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-17,22,32H,3-10,12-13H2,1-2H3,(H,29,30)/p-1/t16-,17-,22+,23-,24-,25-/m0/s1 C15429 cpd11121 MNXM36520 Estrone 17-O-carboxymethyloxime Estrone 17-O-carboxymethyloxime C20H24NO4 342 ModelSEED -1 1 0 null 0 -43.36 5.77681 null null null [O-]C(=O)CO/N=C/1\CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O UZKYYNQEKCAXLJ-YBFXVWRFSA-M 79930 InChI=1S/C20H25NO4/c1-20-9-8-15-14-5-3-13(22)10-12(14)2-4-16(15)17(20)6-7-18(20)21-25-11-19(23)24/h3,5,10,15-17,22H,2,4,6-9,11H2,1H3,(H,23,24)/p-1/b21-18+/t15-,16-,17+,20+/m1/s1 C15430 cpd11122 MNXM33599 5alpha,17alpha-Pregn-20-yn-17beta-ol 5alpha,17alpha-Pregn-20-yn-17beta-ol C21H32O 300 ModelSEED 0 1 0 null 0 95.09 8.97907 null null null C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCCC2 DNZAUZMYWADSJC-OGNRNXDYSA-N 79931 InChI=1S/C21H32O/c1-4-21(22)14-11-18-16-9-8-15-7-5-6-12-19(15,2)17(16)10-13-20(18,21)3/h1,15-18,22H,5-14H2,2-3H3/t15-,16-,17+,18+,19+,20+,21+/m1/s1 C15431 cpd11123 MNXM53686 Flurogestone acetate Flurogestone acetate C23H31FO5 406 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C JKQQZJHNUVDHKP-FQJIPJFPSA-N 79932 InChI=1S/C23H31FO5/c1-13(25)22(29-14(2)26)10-8-17-18-6-5-15-11-16(27)7-9-20(15,3)23(18,24)19(28)12-21(17,22)4/h11,17-19,28H,5-10,12H2,1-4H3/t17-,18-,19-,20-,21-,22-,23-/m0/s1 C15432 cpd11124 MNXM32483 1-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)-1H-pyrrole-2,5-dione 1-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)-1H-pyrrole-2,5-dione C17H9NO4 291 ModelSEED 0 1 0 null 0 -42.59 3.05044 null null null O=C1C=CC(=O)N1c1ccc2c(c1)oc(=O)c1c2cccc1 PMLCEENQQZJEMR-UHFFFAOYSA-N 79933 InChI=1S/C17H9NO4/c19-15-7-8-16(20)18(15)10-5-6-12-11-3-1-2-4-13(11)17(21)22-14(12)9-10/h1-9H C15433 cpd11125 MNXM33192 11beta-Hydroxy-12alpha-methyltestosterone 11beta-Hydroxy-12alpha-methyltestosterone C20H30O3 318 ModelSEED 0 1 0 null 0 -66.82 6.78192 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)[C@H](C)[C@]2([C@H]1CC[C@@H]2O)C)C RYEZPKROXBMJEA-ZNNJTFIOSA-N 79934 InChI=1S/C20H30O3/c1-11-18(23)17-14(15-6-7-16(22)20(11,15)3)5-4-12-10-13(21)8-9-19(12,17)2/h10-11,14-18,22-23H,4-9H2,1-3H3/t11-,14-,15-,16-,17+,18-,19-,20-/m0/s1 C15434 cpd11126 MNXM53192 Fenbutatin oxide Fenbutatin oxide C60H78OSn2 1052 ModelSEED 6 1 0 null 0 10000000 10000000 null null null CC(c1ccccc1)(C[Sn](O[Sn](CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)C HOXINJBQVZWYGZ-UHFFFAOYSA-N HMDB31788 39294 InChI=1S/6C10H13.O.2Sn/c6*1-10(2,3)9-7-5-4-6-8-9;;;/h6*4-8H,1H2,2-3H3;;; C15435 cpd11127 MNXM50567 Didecyldimethylammonium chloride Didecyldimethylammonium chloride Cl 35 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.Cl RUPBZQFQVRMKDG-UHFFFAOYSA-M 79935 InChI=1S/C22H48N.ClH/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;/h5-22H2,1-4H3;1H/q+1;/p-1 C15436 cpd11128 MNXM32244 1,3,5-Triphenylcyclohexane 1,3,5-Triphenylcyclohexane C24H24 312 ModelSEED 0 1 0 null 0 122.54 2.6713 null null null C1[CH](C[CH](C[CH]1c1ccccc1)c1ccccc1)c1ccccc1 YVPJVAWPIRGOJN-UHFFFAOYSA-N HMDB37518 79936 InChI=1S/C24H24/c1-4-10-19(11-5-1)22-16-23(20-12-6-2-7-13-20)18-24(17-22)21-14-8-3-9-15-21/h1-15,22-24H,16-18H2 C15437 cpd11129 MNXM44368 beta-Butoxyethyl phthalate beta-Butoxyethyl phthalate C20H30O6 366 ModelSEED 0 1 0 null 0 -157.58 1.77243 null null null CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC CMCJNODIWQEOAI-UHFFFAOYSA-N 79937 InChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3 C15438 cpd11130 MNXM35222 Phenyl-P Phenyl-P C12H14O6P 285 ModelSEED -1 1 0 null 0 -257.09 1.15104 null null null O=C(C(=C)C)OCCOP(=O)(Oc1ccccc1)[O-] LYRWNAXKUQELGU-UHFFFAOYSA-M 79938 InChI=1S/C12H15O6P/c1-10(2)12(13)16-8-9-17-19(14,15)18-11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3,(H,14,15)/p-1 C15439 cpd11131 MNXM52612 Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate C24H30O6 414 ModelSEED 0 1 0 null 0 -175.73 4.46099 null null null CC(=O)Oc1ccc2c(c1)[C@H](OC(=O)C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)C)C LMXGPAGGDXVARU-LSLXWZMWSA-N 79939 InChI=1S/C24H30O6/c1-13(25)28-16-5-6-17-18-9-10-24(4)21(7-8-23(24)30-15(3)27)19(18)12-22(20(17)11-16)29-14(2)26/h5-6,11,18-19,21-23H,7-10,12H2,1-4H3/t18-,19-,21+,22-,23+,24+/m1/s1 C15440 cpd11132 MNXM46578 Cholesteryl linoleate Cholesteryl linoleate C45H76O2 648 ModelSEED 0 1 0 null 0 48.76 7.10824 null null null CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C NAACPBBQTFFYQB-LJAITQKLSA-N HMDB00610;HMDB05192 41509;84337 InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 C15441 cpd11133 MNXM38035 5-Androstene-3beta,16beta-diol 5-Androstene-3beta,16beta-diol C19H30O2 290 ModelSEED 0 1 0 null 0 -30 6.87511 null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@@H](C2)O)C)C1)C CVCDJRPXEWJAAY-DSEYRMEUSA-N 79940 InChI=1S/C19H30O2/c1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15+,16-,17-,18+,19-/m0/s1 C15442 cpd11134 MNXM36221 3-(Allyloxy)estra-1,3,5(10)-triene-16beta,17beta-diol 3-(Allyloxy)estra-1,3,5(10)-triene-16beta,17beta-diol C21H28O3 328 ModelSEED 0 1 0 null 0 -23.79 4.30268 null null null C=CCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]([C@@H]2O)O)C GVKVGOGUDSJCLX-OFELHODLSA-N 79941 InChI=1S/C21H28O3/c1-3-10-24-14-5-7-15-13(11-14)4-6-17-16(15)8-9-21(2)18(17)12-19(22)20(21)23/h3,5,7,11,16-20,22-23H,1,4,6,8-10,12H2,2H3/t16-,17-,18+,19+,20+,21+/m1/s1 C15443 cpd11135 MNXM33199 11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5beta- androstan-3-one 11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5beta- androstan-3-one C20H31FO3 338 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2([C@@H](C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1CC[C@]2(C)O)C)C OFGHFEJLUUXXNZ-JBPADPLDSA-N 79942 InChI=1S/C20H31FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h12,14-16,23-24H,4-11H2,1-3H3/t12-,14+,15+,16+,17+,18+,19+,20+/m1/s1 C15444 cpd11136 MNXM31976 1'H-5alpha-Cholest-2-eno[3,2-b]indole 1'H-5alpha-Cholest-2-eno[3,2-b]indole C33H49N 459 ModelSEED 0 1 0 null 0 100.56 7.49761 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)Cc1c(C2)[nH]c2c1cccc2)C)C UJPMSSIEJPGKGY-YHPMGPRQSA-N 79943 InChI=1S/C33H49N/c1-21(2)9-8-10-22(3)27-15-16-28-25-14-13-23-19-31-26(24-11-6-7-12-30(24)34-31)20-33(23,5)29(25)17-18-32(27,28)4/h6-7,11-12,21-23,25,27-29,34H,8-10,13-20H2,1-5H3/t22-,23+,25+,27-,28+,29+,32-,33+/m1/s1 C15445 cpd11137 MNXM118480 6beta-Fluorotestosterone propionate 6beta-Fluorotestosterone propionate C22H31FO3 362 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H](C2=CC(=O)CC[C@]12C)F GACKBTMUYYITHY-XMWFLPSHSA-N 79944 InChI=1S/C22H31FO3/c1-4-20(25)26-19-6-5-15-14-12-18(23)17-11-13(24)7-9-21(17,2)16(14)8-10-22(15,19)3/h11,14-16,18-19H,4-10,12H2,1-3H3/t14-,15-,16-,18+,19-,21+,22-/m0/s1 C15446 cpd11138 MNXM33562 16alpha-Fluorotestosterone propionate 16alpha-Fluorotestosterone propionate C22H31FO3 362 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC(=O)O[C@H]1[C@H](F)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C AFBZBYQKIMBONK-ZELOLHMESA-N 79945 InChI=1S/C22H31FO3/c1-4-19(25)26-20-18(23)12-17-15-6-5-13-11-14(24)7-9-21(13,2)16(15)8-10-22(17,20)3/h11,15-18,20H,4-10,12H2,1-3H3/t15-,16+,17+,18-,20+,21+,22+/m1/s1 C15447 cpd11139 MNXM87544 trans-1,2-Diphenylcyclobutane trans-1,2-Diphenylcyclobutane C16H16 208 ModelSEED 0 1 0 null 0 82.92 1.89398 null null null C1C[C@H]([C@@H]1c1ccccc1)c1ccccc1 AERGGMDNGDDGPI-HOTGVXAUSA-N 79947 InChI=1S/C16H16/c1-3-7-13(8-4-1)15-11-12-16(15)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16-/m0/s1 C15449 cpd11140 MNXM81217 S 1033 S 1033 Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCC/C=C/[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=C\CCCC(=O)[O-])O.[Na] WESGECMANBOOPN-CYMBGFKMSA-M 79948 InChI=1S/C20H34O4.Na/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24;/h7,9-10,12,16-19,21-22H,2-6,8,11,13-15H2,1H3,(H,23,24);/q;+1/p-1/b10-7-,12-9+;/t16-,17-,18-,19+;/m1./s1 C15450 cpd11141 MNXM56530 Hinokitiol glucoside Hinokitiol glucoside C16H22O7 326 ModelSEED 0 1 0 null 0 -187.8 2.32267 null null null OC[C@H]1O[C@@H](Oc2cc(cccc2=O)C(C)C)[C@@H]([C@H]([C@@H]1O)O)O IBEQWTPAYJQNDR-IBEHDNSVSA-N 79949 InChI=1S/C16H22O7/c1-8(2)9-4-3-5-10(18)11(6-9)22-16-15(21)14(20)13(19)12(7-17)23-16/h3-6,8,12-17,19-21H,7H2,1-2H3/t12-,13-,14+,15-,16-/m1/s1 C15451 cpd11142 MNXM37074 4,4'-Diaminostilbene dihydrochloride 4,4'-Diaminostilbene dihydrochloride C14H14N2 210 ModelSEED 0 1 0 null 0 87.28 2.05736 null null null Nc1ccc(cc1)/C=C/c1ccc(cc1)N.Cl.Cl QHDAFTKIEDDTPV-SEPHDYHBSA-N 79950 InChI=1S/C14H14N2.2ClH/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12;;/h1-10H,15-16H2;2*1H/b2-1+;; C15452 cpd11143 MNXM51485 Doisynoestrol Doisynoestrol C19H21O3 297 ModelSEED -1 1 0 null 0 -52.169 2.50473 null null null CC[C@H]1c2ccc3c(c2CC[C@@]1(C)C(=O)[O-])ccc(c3)OC HZZSXUIUESWVSS-PKOBYXMFSA-M 79951 InChI=1S/C19H22O3/c1-4-17-16-7-5-12-11-13(22-3)6-8-14(12)15(16)9-10-19(17,2)18(20)21/h5-8,11,17H,4,9-10H2,1-3H3,(H,20,21)/p-1/t17-,19+/m0/s1 C15453 cpd11144 MNXM56459 Hexestrol monomethyl ether Hexestrol monomethyl ether C19H24O2 284 ModelSEED 0 1 0 null 0 4.99 1.8088 null null null CC[C@H]([C@@H](c1ccc(cc1)O)CC)c1ccc(cc1)OC ITRDPYNINWIWLM-MOPGFXCFSA-N 79952 InChI=1S/C19H24O2/c1-4-18(14-6-10-16(20)11-7-14)19(5-2)15-8-12-17(21-3)13-9-15/h6-13,18-20H,4-5H2,1-3H3/t18-,19+/m1/s1 C15454 cpd11145 MNXM161181 Sodium molybdate Sodium molybdate MoO4 160 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[Mo](=O)(=O)O.[Na].[Na] TVXXNOYZHKPKGW-UHFFFAOYSA-N 75215 InChI=1S/Mo.2Na.4O/q;2*+1;;;2*-1 C15455 CPD-19634 cpd11146 MNXM33188 11beta,13-Dihydroxy-3-oxo-13,17-secoandrosta-1,4-dien-17-oic acid, delta-lactone 11beta,13-Dihydroxy-3-oxo-13,17-secoandrosta-1,4-dien-17-oic acid, delta-lactone C19H24O4 316 ModelSEED 0 1 0 null 0 -90.16 6.80603 null null null O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CCC(=O)O2)C)C HRUQCNZVKJAMRO-KCZNZURUSA-N 79953 InChI=1S/C19H24O4/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)23-19(14,2)10-15(21)17(13)18/h7-9,13-15,17,21H,3-6,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1 C15456 cpd11147 MNXM87554 trans-4-Methoxy-4'-nitrostilbene oxide trans-4-Methoxy-4'-nitrostilbene oxide C15H13NO4 271 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc(cc1)[C@@H]1O[C@H]1c1ccc(cc1)N(=O)=O CTPLJPLKYKCNAY-GJZGRUSLSA-N 79954 InChI=1S/C15H13NO4/c1-19-13-8-4-11(5-9-13)15-14(20-15)10-2-6-12(7-3-10)16(17)18/h2-9,14-15H,1H3/t14-,15-/m0/s1 C15457 cpd11148 MNXM31426 (alphaS,betaS)-alpha-Ethyl-alpha-(4-methoxyphenyl)-beta-phenyl-2- pyridineethanol (alphaS,betaS)-alpha-Ethyl-alpha-(4-methoxyphenyl)-beta-phenyl-2- pyridineethanol C22H23NO2 333 ModelSEED 0 1 0 null 0 54.8 2.19352 null null null COc1ccc(cc1)C([C@H](c1ccccn1)c1ccccc1)(CC)O AAIGFEFEYXEACA-FCHUYYIVSA-N 79955 InChI=1S/C22H23NO2/c1-3-22(24,18-12-14-19(25-2)15-13-18)21(17-9-5-4-6-10-17)20-11-7-8-16-23-20/h4-16,21,24H,3H2,1-2H3/t21-,22+/m0/s1 C15458 cpd11149 MNXM33345 13-Hydroxy-2-(hydroxymethylene)-3-oxo-13,17-seco-5alpha-androstan- 17-oic acid, delta-lactone 13-Hydroxy-2-(hydroxymethylene)-3-oxo-13,17-seco-5alpha-androstan- 17-oic acid, delta-lactone C20H28O4 332 ModelSEED 0 1 0 null 0 -78.49 7.47004 null null null O=CC1=C(O)C[C@H]2[C@@](C1)(C)[C@H]1CC[C@]3([C@H]([C@@H]1CC2)CCC(=O)O3)C IAEXPESVUCYINT-AIRXXWQKSA-N 79956 InChI=1S/C20H28O4/c1-19-10-12(11-21)17(22)9-13(19)3-4-14-15(19)7-8-20(2)16(14)5-6-18(23)24-20/h11,13-16,21H,3-10H2,1-2H3/b12-11-/t13-,14+,15-,16-,19-,20-/m0/s1 C15459 cpd11150 MNXM33678 17beta-Hydroxy-17-methyl-5alpha-androst-9(11)-en-3-one 17beta-Hydroxy-17-methyl-5alpha-androst-9(11)-en-3-one C20H30O2 302 ModelSEED 0 1 0 null 0 -24.76 6.88142 null null null O=C1CC[C@]2([C@H](C1)CC[C@@H]1C2=CC[C@]2([C@H]1CC[C@]2(C)O)C)C XYSMGHMDSVPTRB-JXCDLVPQSA-N 79957 InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h7,13,15,17,22H,4-6,8-12H2,1-3H3/t13-,15+,17-,18-,19-,20-/m0/s1 C15460 cpd11151 MNXM33667 17beta-Acetyl-1,2,3,4,6alpha,7alpha,10,12,13,14alpha,16,17- dodecahydro-3beta-hydroxy-10beta,13beta-dimethyl-5beta,8beta-etheno- 15H-cyclopenta[a]phenanthrene-6,7-dicarboxylic anhydride acetate 17beta-Acetyl-1,2,3,4,6alpha,7alpha,10,12,13,14alpha,16,17- dodecahydro-3beta-hydroxy-10beta,13beta-dimethyl-5beta,8beta-etheno- 15H-cyclopenta[a]phenanthrene-6,7-dicarboxylic anhydride acetate C27H32O6 452 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)O[CH]1CCC2(C3(C1)C=CC1(C2=CCC2([CH]1CC[CH]2C(=O)C)C)[CH]1[CH]3C(=O)OC1=O)C PSLJWFDKICJBAP-UHFFFAOYSA-N 79958 InChI=1S/C27H32O6/c1-14(28)17-5-6-18-24(17,3)9-8-19-25(4)10-7-16(32-15(2)29)13-26(25)11-12-27(18,19)21-20(26)22(30)33-23(21)31/h8,11-12,16-18,20-21H,5-7,9-10,13H2,1-4H3 C15461 cpd11152 MNXM46905 cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3- carboxylic acid cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3- carboxylic acid C15H18NO3 260 ModelSEED -1 1 0 null 0 -38.93 2.30925 null null null COc1ccc2c(c1)CC[NH+]1[C@H]2CC[C@H](C1)C(=O)[O-] CMZIZIPSUFOSEU-RISCZKNCSA-N 79959 InChI=1S/C15H19NO3/c1-19-12-3-4-13-10(8-12)6-7-16-9-11(15(17)18)2-5-14(13)16/h3-4,8,11,14H,2,5-7,9H2,1H3,(H,17,18)/t11-,14+/m1/s1 C15462 cpd11153 MNXM31690 (R*,S*)-4-[1-Ethyl-2-(4-fluorophenyl)butyl]phenol (R*,S*)-4-[1-Ethyl-2-(4-fluorophenyl)butyl]phenol C18H21FO 272 ModelSEED 0 1 0 null 0 -11.16 2.15255 null null null CC[C@H]([C@@H](c1ccc(cc1)O)CC)c1ccc(cc1)F IPXYROUXWHVCDA-ZWKOTPCHSA-N 79960 InChI=1S/C18H21FO/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-18,20H,3-4H2,1-2H3/t17-,18+/m0/s1 C15463 cpd11154 MNXM30034 (+)-12-(2-Cyclopenten-1-yl)-2-dodecanone (+)-12-(2-Cyclopenten-1-yl)-2-dodecanone C17H30O 250 ModelSEED 0 1 0 null 0 12.27 1.20385 null null null CC(=O)CCCCCCCCCC[CH]1CCC=C1 AMSKYRSZBKQWMU-UHFFFAOYSA-N 79961 InChI=1S/C17H30O/c1-16(18)12-8-6-4-2-3-5-7-9-13-17-14-10-11-15-17/h10,14,17H,2-9,11-13,15H2,1H3 C15464 cpd11155 MNXM38919 6-Oxabicyclo[3.1.0]hexane-2-undecanoic acid methyl ester 6-Oxabicyclo[3.1.0]hexane-2-undecanoic acid methyl ester C17H30O3 282 ModelSEED 0 1 0 null 0 -68.55 2.63175 null null null COC(=O)CCCCCCCCCC[CH]1CC[CH]2[CH]1O2 JXXIAKRPDCYUOP-UHFFFAOYSA-N 79962 InChI=1S/C17H30O3/c1-19-16(18)11-9-7-5-3-2-4-6-8-10-14-12-13-15-17(14)20-15/h14-15,17H,2-13H2,1H3 C15465 cpd11156 MNXM63221 N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)maleamic acid N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)maleamic acid C17H10NO5 308 ModelSEED -1 1 0 null 0 -96.81 2.96383 null null null O=C(Nc1ccc2c(c1)oc(=O)c1c2cccc1)/C=C\C(=O)[O-] HHGLRTMNBJCNJN-FPLPWBNLSA-M 79963 InChI=1S/C17H11NO5/c19-15(7-8-16(20)21)18-10-5-6-12-11-3-1-2-4-13(11)17(22)23-14(12)9-10/h1-9H,(H,18,19)(H,20,21)/p-1/b8-7- C15466 cpd11157 MNXM38989 6beta,17-Dihydroxy-3,5-cyclo-5alpha,17alpha-pregn-20-ene-21- carboxylic acid, gamma-lactone 6beta,17-Dihydroxy-3,5-cyclo-5alpha,17alpha-pregn-20-ene-21- carboxylic acid, gamma-lactone C22H30O3 342 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C=C[C@]2(O1)CC[C@@H]1[C@]2(C)CC[C@H]2[C@H]1C[C@H](C13[C@]2(C)CC[CH]3C1)O OUBYDRMNFCCAQT-CNGBPTJQSA-N 79964 InChI=1S/C22H30O3/c1-19-8-4-16-14(15(19)5-9-21(19)10-6-18(24)25-21)11-17(23)22-12-13(22)3-7-20(16,22)2/h6,10,13-17,23H,3-5,7-9,11-12H2,1-2H3/t13?,14-,15-,16-,17+,19-,20+,21+,22?/m0/s1 C15467 cpd11158 MNXM36089 3,5-Cyclo-5alpha,17alpha-pregn-20-yne-6beta,17-diol 3,5-Cyclo-5alpha,17alpha-pregn-20-yne-6beta,17-diol C21H30O2 314 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H](C23[C@]1(C)CC[CH]3C2)O WKAFEMWJRKMDQQ-QRNXFCNESA-N 79965 InChI=1S/C21H30O2/c1-4-20(23)10-7-15-14-11-17(22)21-12-13(21)5-8-19(21,3)16(14)6-9-18(15,20)2/h1,13-17,22-23H,5-12H2,2-3H3/t13?,14-,15-,16-,17+,18-,19+,20-,21?/m0/s1 C15468 cpd11159 MNXM44432 Bismuth Bismuth Bi 209 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [Bi] JDIBGQFKXXXXPN-UHFFFAOYSA-N HMDB02196 85545 InChI=1S/Bi/q+3 C15471 cpd11160 MNXM54927 Germanium Germanium Ge 73 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [GeH4] QUZPNFFHZPRKJD-UHFFFAOYSA-N 30443;30556 InChI=1S/GeH4/h1H4 C15472 cpd11161 MNXM60253 Lithium Lithium Li 7 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [Li] SIAPCJWMELPYOE-UHFFFAOYSA-N 30144;30146 InChI=1S/Li.H C15473 cpd11162 MNXM88224 Tropolone Tropolone C7H6O2 122 ModelSEED 0 1 0 null 0 -30.34 1.81963 null null null Oc1cccccc1=O MDYOLVRUBBJPFM-UHFFFAOYSA-N 79966 InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9) C15474 CPD-7024 cpd11163 MNXM725831 U 0521 U 0521 C10H12O3 180 ModelSEED 0 1 0 null 0 -79.53 1.13474 null null null CC(C(=O)c1ccc(c(c1)O)O)C VDQLKIBLTMPAHI-UHFFFAOYSA-N 79967 InChI=1S/C10H12O3/c1-6(2)10(13)7-3-4-8(11)9(12)5-7/h3-6,11-12H,1-2H3 C15475 cpd11164 MNXM64958 Norselegiline Norselegiline C12H16N 174 ModelSEED 1 1 0 null 0 144.52 5.41555 null null null C[C@H](Cc1ccccc1)[NH2+]CC#C UUFAJPMQSFXDFR-LLVKDONJSA-O 79968 InChI=1S/C12H15N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3/p+1/t11-/m1/s1 C15476 cpd11165 MNXM46209 CGP 28014 CGP 28014 C12H19N3O 221 ModelSEED 0 1 0 null 0 59.27 3.60829 null null null CCCN(/C=[NH+]/c1cccc(=O)[nH]1)CCC MEYPAYJYAZKERR-JLHYYAGUSA-O 79969 InChI=1S/C12H19N3O/c1-3-8-15(9-4-2)10-13-11-6-5-7-12(16)14-11/h5-7,10H,3-4,8-9H2,1-2H3,(H,14,16)/p+1/b13-10+ C15477 cpd11166 MNXM48443 D-Fucosamine D-Fucosamine C6H14NO4 164 ModelSEED 1 1 0 null 0 -146.8 1.47417 null null null C[C@H]1O[CH](O)[C@@H]([C@H]([C@H]1O)O)[NH3+] TVTGZVYLUHVBAJ-GASJEMHNSA-O 79970 InChI=1S/C6H13NO4/c1-2-4(8)5(9)3(7)6(10)11-2/h2-6,8-10H,7H2,1H3/p+1/t2-,3-,4+,5-,6?/m1/s1 C15478 cpd11167 MNXM48589 D-Quinovosamine D-Quinovosamine C6H14NO4 164 ModelSEED 1 1 0 null 0 -146.8 1.47417 null null null C[C@H]1O[CH](O)[C@@H]([C@H]([C@@H]1O)O)[NH3+] TVTGZVYLUHVBAJ-IVMDWMLBSA-O 59276 InChI=1S/C6H13NO4/c1-2-4(8)5(9)3(7)6(10)11-2/h2-6,8-10H,7H2,1H3/p+1/t2-,3-,4-,5-,6?/m1/s1 C15479 cpd11168 MNXM63466 N-Acetyl-D-fucosamine N-Acetyl-D-fucosamine C8H15NO5 205 ModelSEED 0 1 0 null 0 -176.4 1.60908 null null null CC(=O)N[C@H]1[CH](O)O[C@@H]([C@@H]([C@@H]1O)O)C XOCCAGJZGBCJME-IANFNVNHSA-N 79971 InChI=1S/C8H15NO5/c1-3-6(11)7(12)5(8(13)14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/t3-,5-,6+,7-,8?/m1/s1 C15480 cpd11169 MNXM63502 N-Acetyl-D-quinovosamine N-Acetyl-D-quinovosamine C8H15NO5 205 ModelSEED 0 1 0 null 0 -176.4 1.60908 null null null CC(=O)N[C@H]1[CH](O)O[C@@H]([C@H]([C@@H]1O)O)C XOCCAGJZGBCJME-ZQLGFOCFSA-N 59277 InChI=1S/C8H15NO5/c1-3-6(11)7(12)5(8(13)14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/t3-,5-,6-,7-,8?/m1/s1 C15481 cpd11170 MNXM43237 Bacitracin A Bacitracin A C66H103N17O16S 1421 ModelSEED 0 1 0 null 0 -405.79 8.15763 null null null [NH3+]CCC[C@H]1NC(=O)[C@H](CCCCNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)[C@H](CC)C)Cc1ccccc1)Cc1nc[nH]c1)CC(=O)[O-])NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSC(=N1)[C@H]([C@H](CC)C)[NH3+])CC(C)C)CCC(=O)[O-] CLKOFPXJLQSYAH-ABRJDSQDSA-N HMDB14764;HMDB39305 35862 InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-/m0/s1 C15482 CPD-19353 cpd11171 MNXM3494 3beta-Hydroxy-5alpha-pregnane-20-one 3beta-Hydroxy-5alpha-pregnane-20-one C21H34O2 318 ModelSEED 0 1 0 null 0 -39.93 7.19143 null null null O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C AURFZBICLPNKBZ-FZCSVUEKSA-N HMDB01449;HMDB01455 11909;50169;32924;34347 InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-,21+/m0/s1 C13712;C15484 CE2211 3-BETA-HYDROXY-5-ALPHA-PREGNANE-20-ONE cpd11172 MNXM1166 2'-Deoxymugineic acid 2'-Deoxymugineic acid C12H18N2O7 302 ModelSEED -2 1 0 null 0 -234.91 1.35097 null null null O[C@H](C(=O)[O-])CC[NH2+][C@H](C(=O)[O-])CC[NH+]1CC[C@H]1C(=O)[O-] CUZKLRTTYZOCSD-CIUDSAMLSA-M HMDB33909 19274;58487 InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-,9-/m0/s1 C15485 CPD-7227 cpd11173 MNXM1631 3''-Deamino-3''-oxonicotianamine 3''-Deamino-3''-oxonicotianamine C12H16N2O7 300 ModelSEED -2 1 0 null 0 -224.43 1.34347 null null null O=C(C(=O)[O-])CC[NH2+][C@H](C(=O)[O-])CC[NH+]1CC[C@H]1C(=O)[O-] PSBHIGYNXQIUQY-YUMQZZPRSA-M 38160;58685 InChI=1S/C12H18N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8,13H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-/m0/s1 C15486 CPD-7228 cpd11174 MNXM2121 Fluoroacetaldehyde Fluoroacetaldehyde C2H3FO 62 ModelSEED 0 1 0 null 0 10000000 10000000 null null null FCC=O YYDWYJJLVYDJLV-UHFFFAOYSA-N 14272 InChI=1S/C2H3FO/c3-1-2-4/h2H,1H2 C15488 CPD-12708 cpd11175 MNXM4015 indaccoa S-2-(Indol-3-yl)acetyl-CoA C31H40N8O17P3S 921 ModelSEED -3 1 0 null 0 -722.91 4.00116 null null null O=C(NCCSC(=O)Cc1c[nH]c2c1cccc2)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O WXOGUAPLOCTRFO-HSJNEKGZSA-J 12755;57271;79972 InChI=1S/C31H43N8O17P3S/c1-31(2,26(43)29(44)34-8-7-21(40)33-9-10-60-22(41)11-17-12-35-19-6-4-3-5-18(17)19)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)39-16-38-23-27(32)36-15-37-28(23)39/h3-6,12,15-16,20,24-26,30,35,42-43H,7-11,13-14H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,36,37)(H2,45,46,47)/p-4/t20-,24-,25-,26+,30-/m1/s1 C15489 indaccoa S-2-INDOL-3-YLACETYL-COA cpd11176 MNXM4441 13,14-Dihydroretinol 13,14-Dihydroretinol C20H32O 288 ModelSEED 0 1 0 null 0 53.92 2.19458 null null null OCC[CH](/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)C OVBOQVAIYMSUDT-HRYGCDPOSA-N HMDB11618 52075 InChI=1S/C20H32O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-12,17,21H,7,10,13-15H2,1-5H3/b9-6+,12-11+,16-8+ C15492 dhretinol CPD-7247 cpd11177 MNXM10472 9-cis-Retinoic acid 9-cis-Retinoic acid C20H27O2 299 ModelSEED -1 1 0 null 0 26.13 2.67485 null null null C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C=C/C1=C(C)CCCC1(C)C SHGAZHPCJJPHSC-ZVCIMWCZSA-M HMDB02369;HMDB12874 5362520 50648;63793;78630 InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8-,16-14+ C15493 CE1617 CPD-13549 cpd11178 MNXM4414 Decylubiquinone Decylubiquinone C19H30O4 322 ModelSEED 0 1 0 null 0 -66.02 2.19994 null null null CCCCCCCCC/C=C/1\[CH](C)C(=O)C(=C(C1=O)OC)OC VMEGFMNVSYVVOM-UHFFFAOYSA-N 52020 InChI=1S/C19H30O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h5-13H2,1-4H3 C15494 CPD-7248 cpd11179 MNXM4413 Decylubiquinol Decylubiquinol C19H32O4 324 ModelSEED 0 1 0 null 0 -87.72 2.25183 null null null CCCCCCCCCCc1c(C)c(O)c(c(c1O)OC)OC FZPHMACGWIAGFA-UHFFFAOYSA-N 52021 InChI=1S/C19H32O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h20-21H,5-13H2,1-4H3 C15495 CPD-7249 cpd11180 MNXM6592 Reduced nicotinamide riboside Reduced nicotinamide riboside C11H16N2O5 256 ModelSEED 0 1 0 null 0 -119.97 1.83759 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1C=CCC(=C1)C(=O)N MAKBMGXNXXXBFE-TURQNECASA-N HMDB11648 8936516 55458 InChI=1S/C11H16N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1,3-4,7-9,11,14-16H,2,5H2,(H2,12,17)/t7-,8-,9-,11-/m1/s1 C15497 CPD-7229 cpd11181 MNXM3893 Acetylacetone Acetylacetone C5H8O2 100 ModelSEED 0 1 0 null 0 -62.48 0.429922 null null null C/C(=C/C(=O)C)/O YRKCREAYFQTBPV-UHFFFAOYSA-N HMDB31648 14750;30395 InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3 C15499 CPD-8879 cpd11182 MNXM2400 Mugineic acid Mugineic acid C12H18N2O8 318 ModelSEED -2 1 0 null 0 -272.95 1.39134 null null null O[C@H](C(=O)[O-])CC[NH2+][C@@H]([C@H](CN1CC[C@H]1C(=O)[O-])O)C(=O)[O-] GJRGEVKCJPPZIT-JBDRJPRFSA-M 25426;58505;77826 InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/p-1/t6-,7-,8-,9-/m0/s1 C15500 CPD-7231 cpd11183 MNXM4330 3-Epihydroxymugineic acid 3-Epihydroxymugineic acid C12H18N2O9 334 ModelSEED -2 1 0 null 0 -312.79 1.40433 null null null O[C@H](C(=O)[O-])CC[NH2+][C@@H]([C@H](CN1C[C@@H]([C@H]1C(=O)[O-])O)O)C(=O)[O-] QPIOQLJXMZWNFJ-LJASKYJCSA-L 20013;58488 InChI=1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/p-2/t5-,6-,7-,8-,9-/m0/s1 C15501 CPD-7289 cpd11184 MNXM4329 3-Epihydroxy-2'-deoxymugineic acid 3-Epihydroxy-2'-deoxymugineic acid C12H18N2O8 318 ModelSEED -2 1 0 null 0 -274.75 1.35266 null null null O[C@H](C(=O)[O-])CC[NH2+][C@H](C(=O)[O-])CCN1C[C@@H]([C@H]1C(=O)[O-])O UQYFTKWTXJZWBK-JBDRJPRFSA-L 38159;58684 InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-6(10(17)18)2-4-14-5-8(16)9(14)12(21)22/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t6-,7-,8-,9-/m0/s1 C15502 CPD-7291 cpd11185 MNXM2136 N,N-Dihydroxy-L-tyrosine N,N-Dihydroxy-L-tyrosine C9H10NO5 212 ModelSEED -1 1 0 null 0 -142.88 1.48338 null null null ON([C@H](C(=O)[O-])Cc1ccc(cc1)O)O QPHSFUGCBGILSS-QMMMGPOBSA-M 12532;57270 InChI=1S/C9H11NO5/c11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15/h1-4,8,11,14-15H,5H2,(H,12,13)/p-1/t8-/m0/s1 C15503 CPD-7070 cpd11186 MNXM4565 Demethylsulochrin Demethylsulochrin C16H13O7 317 ModelSEED -1 1 0 null 0 -195.83 2.74092 null null null COc1cc(O)cc(c1C(=O)c1c(O)cc(cc1O)C)C(=O)[O-] XMNMFMYKFRXRFH-UHFFFAOYSA-L 48948;58760;77886 InChI=1S/C16H14O7/c1-7-3-10(18)14(11(19)4-7)15(20)13-9(16(21)22)5-8(17)6-12(13)23-2/h3-6,17-19H,1-2H3,(H,21,22)/p-2 C15504 DESMETHYLSULOCHRIN cpd11187 MNXM3800 2,3,5,6-Tetrachlorophenol 2,3,5,6-Tetrachlorophenol C6HCl4O 229 ModelSEED -1 1 0 null 0 -18.8 2.58806 null null null Clc1cc(Cl)c(c(c1Cl)[O-])Cl KEWNKZNZRIAIAK-UHFFFAOYSA-M 52048;59815 InChI=1S/C6H2Cl4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H/p-1 C15505 CPD-10489 cpd11188 MNXM3416 1,2-Epoxypropane 1,2-Epoxypropane C3H6O 58 ModelSEED 0 1 0 null 0 -17.83 1.83487 null null null C[CH]1CO1 GOOHAUXETOMSMM-UHFFFAOYSA-N HMDB31558 38685;11158;23934 InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3 C15508 12-EPOXYPROPANE cpd11189 MNXM1510 Glyceocarpin Glyceocarpin C20H20O5 340 ModelSEED 0 1 0 null 0 -100.41 4.56027 null null null CC(=CCc1cc2c(cc1O)OC[C@@]1([C@H]2Oc2c1ccc(c2)O)O)C TUXXPRXOVFCNPC-VQTJNVASSA-N 50118 InChI=1S/C20H20O5/c1-11(2)3-4-12-7-14-17(9-16(12)22)24-10-20(23)15-6-5-13(21)8-18(15)25-19(14)20/h3,5-9,19,21-23H,4,10H2,1-2H3/t19-,20+/m0/s1 C15509 CPD-4404 cpd11190 MNXM2162 4-Dimethylallylglycinol 4-Dimethylallylglycinol C20H20O5 340 ModelSEED 0 1 0 null 0 -100.41 4.56027 null null null CC(=CCc1c(O)ccc2c1OC[C@@]1([C@H]2Oc2c1ccc(c2)O)O)C NLHMQOCIFRDSNU-VQTJNVASSA-N 50036 InChI=1S/C20H20O5/c1-11(2)3-5-13-16(22)8-6-14-18(13)24-10-20(23)15-7-4-12(21)9-17(15)25-19(14)20/h3-4,6-9,19,21-23H,5,10H2,1-2H3/t19-,20+/m0/s1 C15510 CPD-4403 cpd11191 MNXM5170 Glyceollin III Glyceollin III C20H18O5 338 ModelSEED 0 1 0 null 0 -91.75 5.62095 null null null CC(=C)[C@H]1Oc2c(C1)cc1c(c2)OC[C@@]2([C@H]1Oc1c2ccc(c1)O)O MIYTVBARXCVVHZ-RYGJVYDSSA-N HMDB34041 52086 InChI=1S/C20H18O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-5,7-8,15,19,21-22H,1,6,9H2,2H3/t15-,19-,20+/m0/s1 C15511 CPD-4407 cpd11192 MNXM4774 Phenylacetone Phenylacetone C9H10O 134 ModelSEED 0 1 0 null 0 1.17 0.808739 null null null CC(=O)Cc1ccccc1 QCCDLTOVEPVEJK-UHFFFAOYSA-N 52052 InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3 C15512 CPD-7233 cpd11193 MNXM3217 CPD-6501 benzylacetate C9H10O2 150 ModelSEED 0 1 0 null 0 -45.73 0.894283 null null null CC(=O)OCc1ccccc1 QUKGYYKBILRGFE-UHFFFAOYSA-N HMDB31310 52051 InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3 C15513 CPD-6501 cpd11194 MNXM3116 8'-Hydroxyabscisate 8'-Hydroxyabscisate C15H19O5 279 ModelSEED -1 1 0 null 0 -121.67 1.53216 null null null OC[C@@]1(C)CC(=O)C=C([C@]1(O)/C=C/C(=C\C(=O)[O-])/C)C AVFORCKFTWHFAR-ZSIFGTMLSA-M 20805;58490 InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/p-1/b5-4+,10-6-/t14-,15-/m1/s1 C15514 CPD-7234 cpd11195 MNXM4420 Murideoxycholic acid Murideoxycholic acid C24H39O4 391 ModelSEED -1 1 0 null 0 -126.15 7.14105 null null null O[C@@H]1CC[C@]2([C@@H](C1)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)[O-])C)C)C DGABKXLVXPYZII-PLYQRAMGSA-M HMDB00811 52030;58876 InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1 C15515 CPD-7236 cpd11196 MNXM4836 Taurohyocholate Taurohyocholate C26H44NO7S 514 ModelSEED -1 1 0 null 0 -235.602 7.1783 null null null O[C@@H]1CC[C@]2([C@@H](C1)[C@@H](O)[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCS(=O)(=O)[O-])C)C)O)C XSOLDPYUICCHJX-QZEPYOAJSA-M HMDB11637 52022;58874 InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/p-1/t15-,16-,17-,18+,19+,20+,22+,23-,24+,25-,26-/m1/s1 C15516 CPD-7282 cpd11197 MNXM4014 Hyodeoxycholate Hyodeoxycholate C24H39O4 391 ModelSEED -1 1 0 null 0 -126.15 7.14105 null null null O[C@@H]1CC[C@]2([C@@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)[O-])C)C)C DGABKXLVXPYZII-SIBKNCMHSA-M HMDB00733 52023;58875 InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1 C15517 CPD-7284 cpd11198 MNXM39201 (24S)-Cholest-5-ene-3beta,7alpha,24-triol (24S)-Cholest-5-ene-3beta,7alpha,24-triol C27H46O3 418 ModelSEED 0 1 0 null 0 -62.31 6.867 null null null O[C@H]1CC[C@]2(C(=C[C@H]([C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@@H](C(C)C)O)C)C)O)C1)C ZNCHPOYZMVVJCK-LIZWOPGQSA-N HMDB60136 192189 37640 InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1 C15518 CPD-18813 cpd11199 MNXM852 25-Hydroxycholesterol 25-Hydroxycholesterol C27H46O2 402 ModelSEED 0 1 0 null 0 -23.89 6.90639 null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(O)(C)C)C)C)C1)C INBGSXNNRGWLJU-ZHHJOTBYSA-N HMDB06247 192148;8868393;8868399;8868400 42977;37616;42972 InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1 C15519 xol25oh CPD-7285 cpd11200 MNXM1646 7alpha,25-Dihydroxycholesterol 7alpha,25-Dihydroxycholesterol C27H46O3 418 ModelSEED 0 1 0 null 0 -63.73 6.86263 null null null O[C@H]1CC[C@]2(C(=C[C@H]([C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(O)(C)C)C)C)O)C1)C BQMSKLCEWBSPPY-IKVTXIKFSA-N HMDB06280 192184 37623;58676 InChI=1S/C27H46O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h16-17,19-24,28-30H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1 C15520 CPD-7286 cpd11202 MNXM3155 2,6-Dihydroxynicotinate 2,6-Dihydroxynicotinate C6H4NO4 154 ModelSEED -1 1 0 null 0 -113.41 1.44856 null null null [O-]C(=O)c1ccc([nH]c1=O)O IGCZQNUHGOYVJI-UHFFFAOYSA-M 49087;58780 InChI=1S/C6H5NO4/c8-4-2-1-3(6(10)11)5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)/p-1 C15523 CPD-6962 cpd11203 MNXM2272 Phenylglyoxylyl-CoA Phenylglyoxylyl-CoA C29H37N7O18P3S 896 ModelSEED -3 1 0 null 0 -778.07 3.65412 null null null O=C(NCCSC(=O)C(=O)c1ccccc1)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O FISPFQWSJIRGHD-SVHODSNWSA-J 50117;58811 InChI=1S/C29H40N7O18P3S/c1-29(2,23(40)26(41)32-9-8-18(37)31-10-11-58-28(42)20(38)16-6-4-3-5-7-16)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(39)27(52-17)36-15-35-19-24(30)33-14-34-25(19)36/h3-7,14-15,17,21-23,27,39-40H,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,21-,22-,23+,27-/m1/s1 C15524 CPD-7242 cpd11204 MNXM1794 Eriodictyol chalcone Eriodictyol chalcone C15H12O6 288 ModelSEED 0 1 0 null 0 -144.92 2.5247 null null null Oc1cc(O)c(c(c1)O)C(=O)/C=C/c1ccc(c(c1)O)O CRBYNQCDRNZCNX-DUXPYHPUSA-M 10836;48967;77621 InChI=1S/C15H12O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1-7,16-17,19-21H/p-1/b4-2+ C15525 CPD-3021 cpd11206 MNXM2152 Precorrin 1 Precorrin 1 C41H38N4O16 842 ModelSEED -8 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCc1c2[nH]c(c1CC(=O)[O-])CC1=N/C(=C\c3[nH]c(Cc4[nH]c(C2)c(CC(=O)[O-])c4CCC(=O)[O-])c(CCC(=O)[O-])c3CC(=O)[O-])/[C@@]([C@@H]1CCC(=O)[O-])(C)CC(=O)[O-] CJLVUWULFKHGFB-NZCAJUPMSA-F 52469;58893 InChI=1S/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2-6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8/b32-16-/t24-,41+/m1/s1 C15527 CPD-9038 cpd11207 MNXM4533 Corydaline Corydaline C22H27NO4 369 ModelSEED 0 1 0 null 0 -7.07 3.62744 null null null COc1cc2CCN3[C@@H](c2cc1OC)[C@@H](C)c1c(C3)c(OC)c(cc1)OC VRSRXLJTYQVOHC-YEJXKQKISA-N 14027 InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1 C15530 CORYDALINE cpd11208 MNXM4263 2'-O-Methylisoliquiritigenin 2'-O-Methylisoliquiritigenin C16H14O4 270 ModelSEED 0 1 0 null 0 -51.31 2.08608 null null null COc1cc(O)ccc1C(=O)/C=C/c1ccc(cc1)O PACBGANPVNHGNP-RUDMXATFSA-N HMDB37319 519567 InChI=1S/C16H14O4/c1-20-16-10-13(18)7-8-14(16)15(19)9-4-11-2-5-12(17)6-3-11/h2-10,17-18H,1H3/b9-4+ C15531 CPD-3361 cpd11209 MNXM3314 N-Acetyl-L-citrulline N-Acetyl-L-citrulline C8H14N3O4 216 ModelSEED -1 1 0 null 0 -153.47 1.58335 null null null NC(=O)NCCC[C@@H](C(=O)[O-])NC(=O)C WMQMIOYQXNRROC-LURJTMIESA-M 49002;44544;49001;58765;133540 InChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/p-1/t6-/m0/s1 C15532 CPD-7224 cpd11210 MNXM4362 4-Fluoro-L-threonine 4-Fluoro-L-threonine C4H8FNO3 137 ModelSEED 0 1 0 null 0 10000000 10000000 null null null FC[C@H]([C@@H](C(=O)[O-])[NH3+])O GTFWIYJIEXNAOL-GBXIJSLDSA-N 11986;57264 InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1 C15533 CPD-12710 cpd11211 MNXM3587 Dihydromonacolin L Dihydromonacolin L C19H30O3 306 ModelSEED 0 1 0 null 0 -54.34 2.48515 null null null C[C@@H]1CC[C@H]2[C@H](C1)C=C[C@@H]([C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)C AGNDLYBQPUJADV-VCWNUMGPSA-N 14158 InChI=1S/C19H30O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,12-18,20H,3,6-11H2,1-2H3/t12-,13+,14+,15-,16-,17+,18+/m1/s1 C15536 DIHYDROMONACOLIN-L cpd11212 MNXM4837 Taxuyunnanin C Taxuyunnanin C C28H40O8 504 ModelSEED 0 1 0 null 0 -233.53 7.07709 null null null CC(=O)O[C@H]1CC[C@@]2([C@@H](C1=C)[C@H](OC(=O)C)[C@@H]1[C@@H](OC(=O)C)CC(=C([C@H](C2)OC(=O)C)C1(C)C)C)C KFFHSFCOKCGBBW-VCPDXWRASA-N 15208 InChI=1S/C28H40O8/c1-14-12-21(34-17(4)30)25-26(36-19(6)32)24-15(2)20(33-16(3)29)10-11-28(24,9)13-22(35-18(5)31)23(14)27(25,7)8/h20-22,24-26H,2,10-13H2,1,3-9H3/t20-,21-,22-,24-,25-,26-,28-/m0/s1 C15537 TAXUYUNNANIN-C cpd11213 MNXM4246 10-Desacetyltaxuyunnanin C 10-Desacetyltaxuyunnanin C C26H38O7 462 ModelSEED 0 1 0 null 0 -196.08 6.97684 null null null CC(=O)O[C@H]1CC[C@@]2([C@@H](C1=C)[C@H](OC(=O)C)[C@@H]1[C@@H](OC(=O)C)CC(=C([C@H](C2)O)C1(C)C)C)C RAKDXBHPGCOTQG-SFPMZPPXSA-N 11302 InChI=1S/C26H38O7/c1-13-11-20(32-16(4)28)23-24(33-17(5)29)22-14(2)19(31-15(3)27)9-10-26(22,8)12-18(30)21(13)25(23,6)7/h18-20,22-24,30H,2,9-12H2,1,3-8H3/t18-,19-,20-,22-,23-,24-,26-/m0/s1 C15538 10-DESACETYLTAXUYUNNANIN-C cpd11214 MNXM7252 D-Mannosyl-1-phosphoundecaprenol D-Mannosyl-1-phosphoundecaprenol C61H100O9P 1007 ModelSEED -1 1 0 null 0 -107.06 5.80841 null null null OC[C@H]1O[C@@H](OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[C@H]([C@H]([C@@H]1O)O)O IGWCSVFNNDSUBK-WFOXJJRZSA-M 61760;61761 InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/p-1/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60+,61?/m1/s1 C15542 D-MANNOSYL-1-PHOSPHOUNDECAPRENOL cpd11215 MNXM2650 cis-Zeatin cis-Zeatin C10H13N5O 219 ModelSEED 0 1 0 null 0 73.9 2.80623 null null null OC/C(=C\CNc1ncnc2c1[nH]cn2)/C UZKQTCBAMSWPJD-FARCUNLSSA-N HMDB12204 15333;16522;10107;12882;27359;46570;12800;46569 InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ C00371;C15545 CPD-4210;CPD-4441 cpd11216 MNXM5858 cis-Zeatin-O-glucoside cis-Zeatin-O-glucoside C16H23N5O6 381 ModelSEED 0 1 0 null 0 -84.58 3.20906 null null null OC[C@H]1O[C@@H](OC/C(=C\CNc2ncnc3c2[nH]cn3)/C)[C@@H]([C@H]([C@@H]1O)O)O UUPDCCPAOMDMPT-MTQUCLQASA-N HMDB12203 29043;12704;21945;21946;28237 InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2-/t9-,11-,12+,13-,16-/m1/s1 C15546 CPD-4614;CPD-4620 cpd11217 MNXM2306 1,4-Dihydroxy-2-naphthoyl-CoA 1,4-Dihydroxy-2-naphthoyl-CoA C32H38N7O19P3S 950 ModelSEED -4 1 0 null 0 -821.279 4.18376 null null null O=C(NCCSC(=O)c1cc(O)c2c(c1O)cccc2)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O PYTINLGPKDJURZ-HSJNEKGZSA-J 52668;58897 InChI=1S/C32H42N7O19P3S/c1-32(2,26(44)29(45)35-8-7-21(41)34-9-10-62-31(46)18-11-19(40)16-5-3-4-6-17(16)23(18)42)13-55-61(52,53)58-60(50,51)54-12-20-25(57-59(47,48)49)24(43)30(56-20)39-15-38-22-27(33)36-14-37-28(22)39/h3-6,11,14-15,20,24-26,30,40,42-44H,7-10,12-13H2,1-2H3,(H,34,41)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-4/t20-,24-,25-,26+,30-/m1/s1 C15547 CPD-9925 cpd11218 MNXM4631 2-alpha-D-Glucosyl-D-glucose 2-alpha-D-Glucosyl-D-glucose C12H22O11 342 ModelSEED 0 1 0 null 0 -376.76 3.02215 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O PZDOWFGHCNHPQD-OQPGPFOOSA-N HMDB11742 33020;11480;30995;58653 InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9-,10+,11-,12+/m1/s1 C15548;C19632 CPD-16569 cpd11219 MNXM11591 Anthocyanin Anthocyanin C15H10O 206 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc(cc1)[C+]1C=Cc2c(O1)cccc2 NWKFECICNXDNOQ-UHFFFAOYSA-N HMDB31460 36121 InChI=1S/C15H11O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H/q+1 C15549 CPD-15025 cpd11220 MNXM10719 Anthocyanin 3'-O-beta-D-glucoside Anthocyanin 3'-O-beta-D-glucoside C21H20O7 384 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cccc(c2)[C+]2C=Cc3c(O2)cccc3)[C@@H]([C@H]([C@@H]1O)O)O MEQJMMBFNYEOGP-GQUPQBGVSA-N 79976 InChI=1S/C21H21O7/c22-11-16-17(23)18(24)19(25)21(28-16)27-15-10-13-8-4-5-9-14(13)26-20(15)12-6-2-1-3-7-12/h1-10,16-19,21-25H,11H2/q+1/t16-,17-,18+,19-,21-/m1/s1 C15550 cpd11221 MNXM95745 S 8308 S 8308 Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCc1nc(c(n1Cc1ccccc1N(=O)=O)CC(=O)[O-])Cl.[Na] IOLLRZYQFFZPKF-UHFFFAOYSA-N InChI=1S/C16H18ClN3O4.Na/c1-2-3-8-14-18-16(17)13(9-15(21)22)19(14)10-11-6-4-5-7-12(11)20(23)24;/h4-7H,2-3,8-10H2,1H3,(H,21,22);/q;+1 cpd11222 MNXM71169 PD 123177 PD 123177 C29H27N4O3 479 ModelSEED -1 1 0 null 0 77.61 3.41939 null null null [O-]C(=O)[CH]1Cc2c(CN1C(=O)[CH](c1ccccc1)c1ccccc1)ncn2Cc1ccc(c(c1)C)N KLVDUSUYBDMJKR-UHFFFAOYSA-M 79978 InChI=1S/C29H28N4O3/c1-19-14-20(12-13-23(19)30)16-32-18-31-24-17-33(26(29(35)36)15-25(24)32)28(34)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-14,18,26-27H,15-17,30H2,1H3,(H,35,36)/p-1 C15552 cpd11223 MNXM71170 PD 123319 PD 123319 C31H31N4O3 507 ModelSEED -1 1 0 null 0 92.67 3.60241 null null null [O-]C(=O)[C@@H]1Cc2c(CN1C(=O)[CH](c1ccccc1)c1ccccc1)ncn2Cc1ccc(c(c1)C)N(C)C YSTVFDAKLDMYCR-NDEPHWFRSA-M 61014 InChI=1S/C31H32N4O3/c1-21-16-22(14-15-26(21)33(2)3)18-34-20-32-25-19-35(28(31(37)38)17-27(25)34)30(36)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,28-29H,17-19H2,1-3H3,(H,37,38)/p-1/t28-/m0/s1 C15553 cpd11224 MNXM528018 EXP 3174 EXP 3174 C22H20ClN6O2 435 ModelSEED -1 1 0 null 0 65.9 3.41998 null null null CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(=O)[O-])Cl HQSBAAGFIFVNQK-UHFFFAOYSA-L HMDB60553 74125 InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H2,25,26,27,28,30,31)/p-2 C15554 cpd11225 MNXM2323 db4p 3-4-dihydroxy-2-butanone4-phosphate C4H7O6P 183 ModelSEED -2 1 0 null 0 -320.85 0.341403 null null null CC(=O)[CH](COP(=O)([O-])[O-])O OKYHYXLCTGGOLM-UHFFFAOYSA-L 50606 InChI=1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)/p-2 C15556 db4p cpd11226 MNXM4602 GLCA Glycolithocholate C26H42NO4 432 ModelSEED -1 1 0 null 0 -116.89 7.22551 null null null O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCC(=O)[O-])C)C)C XBSQTYHEGZTYJE-OETIFKLTSA-M HMDB00698;HMDB02474 37998;60008 InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/p-1/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1 C15557 HC02193 GLYCOLITHOCHOLATE cpd11227 MNXM4600 Glycochenodeoxycholate 7-sulfate Glycochenodeoxycholate 7-sulfate C26H41NO8S 527 ModelSEED -2 1 0 null 0 -271.23 7.20357 null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCC(=O)[O-])C)C)OS(=O)(=O)[O-])C GLYPHOJMMLQNJQ-GYPHWSFCSA-L HMDB02496 133720;52031;58877 InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)35-36(32,33)34/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/p-2/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 C15559 GLYCOCHENODEOXYCHOLATE-7-SULFATE cpd11228 MNXM3972 Deoxycholoyl-CoA Deoxycholoyl-CoA C45H71N7O19P3S 1138 ModelSEED -3 1 0 null 0 -825.23 8.06449 null null null O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C)C)C YTGXPYMXYISPEB-SIQRDODDSA-J HMDB60236 50111;58810 InChI=1S/C45H74N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-32,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,25-,26-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1 C15560 CE1589 DEOXYCHOLYL-COA cpd11229 MNXM3065 N-Benzylformamide N-Benzylformamide C8H9NO 135 ModelSEED 0 1 0 null 0 -0.98 1.01144 null null null O=CNCc1ccccc1 IIBOGKHTXBPGEI-UHFFFAOYSA-N 41117 InChI=1S/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10) C15561 CPD-7268 cpd11230 MNXM3542 Benzylamine Benzylamine C7H10N 108 ModelSEED 1 1 0 null 0 26.97 0.805105 null null null [NH3+]Cc1ccccc1 WGQKYBSKWIADBV-UHFFFAOYSA-O HMDB33871 5696148 225238;40538 InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2/p+1 C15562 BENZYLAMINE cpd11231 MNXM92881 2-Amino-5-formylamino-6-(5-phosphoribosylamino)pyrimidin-4(3H)-one 2-Amino-5-formylamino-6-(5-phosphoribosylamino)pyrimidin-4(3H)-one C10H15N5O9P 380 ModelSEED -1 1 0 null 0 -374.78 2.56414 null null null O=CNc1c(N[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(=O)([O-])[O-])nc([nH]c1=O)N LDFROSMHEXJMKZ-UUOKFMHZSA-N InChI=1S/C10H15N5O9P/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(24-9)1-23-25(20,21)22/h2-3,5-6,9,17-18H,1H2,(H6-,11,12,13,14,15,16,19,20,21,22)/q-1/t3-,5-,6-,9-/m1/s1 cpd11232 MNXM90530 D-Dopachrome D-Dopachrome C9H6NO4 192 ModelSEED -1 1 0 null 0 -82.69 2.12829 null null null [O-]C(=O)[C@@H]1NC2=CC(=O)C(=O)C=C2C1 VJNCICVKUHKIIV-ZCFIWIBFSA-M HMDB11622 49109;58782 InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/p-1/t6-/m1/s1 C15566 CPD-7272 cpd11233 MNXM722745 2,7,4'-Trihydroxyisoflavanone 2,7,4'-Trihydroxyisoflavanone C15H12O5 272 ModelSEED 0 1 0 null 0 -114.17 2.15163 null null null Oc1ccc(cc1)[CH]1[CH](O)Oc2c(C1=O)ccc(c2)O YACUBWOKTPOMNW-UKRRQHHQSA-N 52047;63325 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-14(18)11-6-5-10(17)7-12(11)20-15(13)19/h1-7,13,15-17,19H/t13-,15-/m1/s1 C15567 2-HYDROXYISOFLAVANONE cpd11234 MNXM3885 7alpha,12alpha-Dihydroxy-3-oxochol-4-enoate 7alpha,12alpha-Dihydroxy-3-oxochol-4-enoate C24H35O5 403 ModelSEED -1 1 0 null 0 -141.6 6.78682 null null null [O-]C(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)CC2=CC(=O)CC[C@]12C)C ZZUMXQCSMJCDDC-DFQOQHGMSA-M HMDB00447 49269;58803 InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h10,13,16-20,22,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/p-1/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 C15568 CPD-7273 cpd11235 MNXM4249 12alpha-Hydroxy-3-oxochola-4,6-dienoate 12alpha-Hydroxy-3-oxochola-4,6-dienoate C24H33O4 385 ModelSEED -1 1 0 null 0 -96.02 6.78022 null null null [O-]C(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2C=CC2=CC(=O)CC[C@]12C)C DJVAMCYXFUWMLS-QUPGBHKMSA-M 49270;58804 InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/p-1/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1 C15569 CPD-7274 cpd11236 MNXM4956 Dihydroflavonol Dihydroflavonol C15H12O3 240 ModelSEED 0 1 0 null 0 -35.21 2.08902 null null null O[CH]1[CH](Oc2c(C1=O)cccc2)c1ccccc1 YEDFEBOUHSBQBT-UHFFFAOYSA-N 48040 InChI=1S/C15H12O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,14-15,17H C15570 cpd11239 MNXM17815 Flavanone 7-O-[beta-L-rhamnosyl-(1->2)-beta-D-glucoside] Flavanone 7-O-[beta-L-rhamnosyl-(1->2)-beta-D-glucoside] C27H32O12 548 ModelSEED 0 1 0 null 0 -315.58 4.19343 null null null OC[C@H]1O[C@@H](Oc2ccc3c(c2)O[CH](CC3=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NGCDNNXVUMHGTD-UJZKHPIGSA-N 79985 InChI=1S/C27H32O12/c1-12-20(30)22(32)24(34)26(35-12)39-25-23(33)21(31)19(11-28)38-27(25)36-14-7-8-15-16(29)10-17(37-18(15)9-14)13-5-3-2-4-6-13/h2-9,12,17,19-28,30-34H,10-11H2,1H3/t12-,17?,19+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 C15579 Flavonone-rhamnosyl-glucosides cpd11240 MNXM93400 Flavonol 7-O-beta-D-glucoside Flavonol 7-O-beta-D-glucoside C21H19O9 415 ModelSEED -1 1 0 null 0 -217.12 3.1453 null null null OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(c(c3=O)O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O 52144;58883 C15580 cpd11241 MNXM2676 Flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside Flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside C27H30O13 562 ModelSEED 0 1 0 null 0 -344.82 4.20513 null null null OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)cccc3)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O 52142 C15581 Flavonol-glucosyl-glucosides cpd11242 MNXM3275 Flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside Flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside C33H40O18 724 ModelSEED 0 1 0 null 0 -503.3 5.55796 null null null OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)cccc3)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O 52143 C15582 Flavonol-glucosyl-glucosyl-glucosides cpd11247 MNXM3270 Glycol Glycol C2H6O2 62 ModelSEED 0 1 0 null 0 -79.76 0.307147 null null null null LYCAIKOWRPUZTN-UHFFFAOYSA-N HMDB32262 30742;21317;42277;5473 InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2 C01380;C15588 GLYCOL cpd11249 MNXM3752 2-Acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6- methyl-2,4-cyclohexadien-1-one 2-Acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6- methyl-2,4-cyclohexadien-1-one C18H17O7 345 ModelSEED -1 1 0 null 0 -179.08 2.58554 null null null [O-]/C(=C\1/C(=O)C=C[C@](C1=O)(C)c1c(O)c(C)c(c(c1O)C(=O)C)O)/C AMFXPHNKTUIKLV-GOSISDBHSA-M 49098;58781;8801 InChI=1S/C18H18O7/c1-7-14(22)12(9(3)20)16(24)13(15(7)23)18(4)6-5-10(21)11(8(2)19)17(18)25/h5-6,21-24H,1-4H3/p-1/t18-/m1/s1 C15591 CPD-7412 cpd11250 MNXM148239 Favan-3-ol Favan-3-ol C15H14O2 226 ModelSEED 0 1 0 null 0 -0.38 2.06934 null null null Oc1cc2O[C@H](c3cc(*)c(c(c3)*)O)[C@@H](Cc2c(c1)O)O OEIJRRGCTVHYTH-UHFFFAOYSA-N 79987 InChI=1S/C15H14O2/c16-13-10-12-8-4-5-9-14(12)17-15(13)11-6-2-1-3-7-11/h1-9,13,15-16H,10H2 cpd11251 MNXM93023 6-(2-Amino-2-carboxyethyl)-7,8-dioxo-7,8-dihydroquinoline-2,4- dicarboxylate 6-(2-Amino-2-carboxyethyl)-7,8-dioxo-7,8-dihydroquinoline-2,4- dicarboxylate C14H12N2O8 336 ModelSEED -2 1 0 null 0 -241.91 2.20998 null null null null cpd11253 MNXM1359 Prenal Prenal C5H8O 84 ModelSEED 0 1 0 null 0 -10.75 0.588065 null null null null SEPQTYODOKLVSB-UHFFFAOYSA-N HMDB12157 15825;11852;1594 InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3 C07330 PRENAL cpd11254 MNXM1288 N-Formyl-D-kynurenine N-Formyl-D-kynurenine C11H12N2O4 236 ModelSEED 0 1 0 null 0 -113.18 1.13999 null null null O=CNc1ccccc1C(=O)C[C@H](C(=O)[O-])[NH3+] BYHJHXPTQMMKCA-QMMMGPOBSA-N HMDB01200;HMDB60485 33179 18377;12509;5156;30249;12505;13100;17949;21712;6215;55476;58629;60051 InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1 C02700;C15605 Lfmkynr CPD-10488;N-FORMYLKYNURENINE cpd11255 MNXM494 12d3k5m 1,2-dihydroxy-3-keto-5-methylthiopentene C6H10O3S 161 ModelSEED 0 1 0 null 0 -67.39 1.33505 null null null CSCCC(=O)C(=O)CO CILXJJLQPTUUSS-XQRVVYSFSA-N HMDB12134 1237155 49252;58795 InChI=1S/C6H10O3S/c1-10-3-2-5(8)6(9)4-7/h4,7,9H,2-3H2,1H3/b6-4- C15606 dhmtp CPD-85 cpd11256 MNXM1891 Malonuric acid Malonuric acid C4H5N2O4 145 ModelSEED -1 1 0 null 0 -154.34 1.00441 null null null [O-]C(=O)CC(=O)NC(=O)N UCUUMUFWVSUBOL-UHFFFAOYSA-M 49049;49047;49048;58775 InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)/p-1 C15607 CPD-7299 cpd11258 MNXM15353 3',5'-Dihydroxyflavanone 3',5'-Dihydroxyflavanone C15H12O4 256 ModelSEED 0 1 0 null 0 -74.33 2.11452 null null null Oc1cc(cc(c1)O)[CH]1CC(=O)c2c(O1)cccc2 48025 C15609 cpd11261 MNXM4106 Senecionine N-oxide Senecionine N-oxide C18H25NO6 351 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3(=O)[C@H]2[C@H](OC1=O)CC3 PLGBHVNNYDZWGZ-GPUZEBNTSA-N 52070;58880 InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1 C15612 CPD-8987 cpd11262 MNXM549 (25R)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA (25R)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA C48H77N7O20P3S 1196 ModelSEED -3 1 0 null 0 -862.02 8.08346 null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C)C)C)O)C MNYDLIUNNOCPHG-FJWDCHQMSA-J HMDB60305 192096;192308 37642;58677 InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C15613 CPD-71 cpd11263 MNXM732 (24R,25R)-3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestan-26- oyl-CoA (24R,25R)-3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestan-26- oyl-CoA C48H77N7O21P3S 1212 ModelSEED -3 1 0 null 0 -900.06 8.09628 null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CC[C@H]([C@H](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C)O)C)C)O)C PXHZOQNODUPJKC-MTLGCJAASA-J HMDB62224 193422 52050;59807 InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-4/t24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C15614 CPD-7275 cpd11264 MNXM3519 7-Hydroxyisoflavone 7-Hydroxyisoflavone C15H10O3 238 ModelSEED 0 1 0 null 0 -29.08 2.16651 null null null [O-]c1ccc2c(c1)occ(c2=O)c1ccccc1 WMKOZARWBMFKAS-UHFFFAOYSA-M 12256;77616 InChI=1S/C15H10O3/c16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h1-9,16H/p-1 C15615 7-hydroxyisoflavones cpd11265 MNXM5581 7-Methoxyisoflavone 7-Methoxyisoflavone C16H12O3 252 ModelSEED 0 1 0 null 0 -14.43 2.20369 null null null COc1ccc2c(c1)occ(c2=O)c1ccccc1 IECSQLKWZBEUGA-UHFFFAOYSA-N 12257;668067 InChI=1S/C16H12O3/c1-18-12-7-8-13-15(9-12)19-10-14(16(13)17)11-5-3-2-4-6-11/h2-10H,1H3 C15616 7-methoxyisoflavones cpd11266 MNXM76983 Pirinixic acid Pirinixic acid C14H13ClN3O2S 322 ModelSEED -1 1 0 null 0 8.7 2.1933 null null null [O-]C(=O)CSc1nc(cc(n1)Cl)Nc1cccc(c1C)C SZRPDCCEHVWOJX-UHFFFAOYSA-M 32509 InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)/p-1 C15617 cpd11267 MNXM82319 GC-1 GC-1 C20H23O4 327 ModelSEED -1 1 0 null 0 -80.78 2.39658 null null null [O-]C(=O)COc1cc(C)c(c(c1)C)Cc1ccc(c(c1)C(C)C)O QNAZTOHXCZPOSA-UHFFFAOYSA-M 79988 InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)/p-1 C15618 cpd11268 MNXM37291 Am 580 Am 580 C22H24NO3 350 ModelSEED -1 1 0 null 0 -43.4 2.2682 null null null O=C(c1ccc2c(c1)C(C)(C)CCC2(C)C)Nc1ccc(cc1)C(=O)[O-] SZWKGOZKRMMLAJ-UHFFFAOYSA-M 64210 InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)/p-1 C15619 cpd11269 MNXM55793 GW 6471 GW 6471 C35H36F3N3O5 635 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOC(=O)NC[C@H](Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1)N/C(=C\C(=O)c1ccc(cc1)C(F)(F)F)/C UEPVEQWUZJXOKB-DYQICHDWSA-N 79989 InChI=1S/C35H36F3N3O5/c1-4-44-34(43)39-22-29(40-23(2)20-32(42)26-12-14-28(15-13-26)35(36,37)38)21-25-10-16-30(17-11-25)45-19-18-31-24(3)46-33(41-31)27-8-6-5-7-9-27/h5-17,20,29,40H,4,18-19,21-22H2,1-3H3,(H,39,43)/b23-20-/t29-/m0/s1 C15620 cpd11270 MNXM95040 GW 7647 GW 7647 C29H45N2O3S 501 ModelSEED -1 1 0 null 0 -11.79 3.17135 null null null O=C(N(CCc1ccc(cc1)SC(C(=O)[O-])(C)C)CCCCC1CCCCC1)NC1CCCCC1 PKNYXWMTHFMHKD-UHFFFAOYSA-M 70778 InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)/p-1 C15622 cpd11271 MNXM55792 GW 9544 GW 9544 C31H29N2O5 509 ModelSEED -1 1 0 null 0 1.38 3.00261 null null null C/C(=C/C(=O)c1ccccc1)/N[C@H](C(=O)[O-])Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1 GGUVRMBIEPYOKL-WMVCGJOFSA-M 79990 InChI=1S/C31H30N2O5/c1-21(19-29(34)24-9-5-3-6-10-24)32-28(31(35)36)20-23-13-15-26(16-14-23)37-18-17-27-22(2)38-30(33-27)25-11-7-4-8-12-25/h3-16,19,28,32H,17-18,20H2,1-2H3,(H,35,36)/p-1/b21-19-/t28-/m0/s1 C15623 cpd11272 MNXM55789 GW 2433 GW 2433 C28H27Cl3FN2O4 579 ModelSEED -1 1 0 null 0 -78.8 3.76736 null null null O=C(N(CCc1c(F)cccc1Cl)CCCc1ccc(cc1)OC(C(=O)[O-])(C)C)Nc1cccc(c1Cl)Cl YMWJDWJXIXITMD-UHFFFAOYSA-M 47112 InChI=1S/C28H28Cl3FN2O4/c1-28(2,26(35)36)38-19-13-11-18(12-14-19)6-5-16-34(17-15-20-21(29)7-3-9-23(20)32)27(37)33-24-10-4-8-22(30)25(24)31/h3-4,7-14H,5-6,15-17H2,1-2H3,(H,33,37)(H,35,36)/p-1 C15624 cpd11273 MNXM55786 GW 0742 GW 0742 C21H16F4NO3S2 470 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)COc1ccc(cc1C)SCc1sc(nc1C)c1ccc(c(c1)F)C(F)(F)F HWVNEWGKWRGSRK-UHFFFAOYSA-M 79991 InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)/p-1 C15625 cpd11274 MNXM55788 GW 1929 GW 1929 C30H28N3O4 494 ModelSEED -1 1 0 null 0 49.99 3.14877 null null null [O-]C(=O)[C@@H](Nc1ccccc1C(=O)c1ccccc1)Cc1ccc(cc1)OCCN(c1ccccn1)C QTQMRBZOBKYXCG-MHZLTWQESA-M 79992 InChI=1S/C30H29N3O4/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23/h2-18,27,32H,19-21H2,1H3,(H,35,36)/p-1/t27-/m0/s1 C15626 cpd11275 MNXM55795 GW 9662 GW 9662 C13H9ClN2O3 276 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(cc1C(=O)Nc1ccccc1)N(=O)=O DNTSIBUQMRRYIU-UHFFFAOYSA-N 79993 InChI=1S/C13H9ClN2O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17) C15627 cpd11276 MNXM82678 SR 12813 SR 12813 C24H42O7P2 504 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=O)(C(=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC YQLJDECYQDRSBI-UHFFFAOYSA-N 77317 InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3 C15628 cpd11277 MNXM46210 CGP 52608 CGP 52608 C8H12N4OS2 244 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNC(=S)N/N=C/1\SCC(=O)N1CC=C DDYJDIHOSRTMSE-FLIBITNWSA-N 79994 InChI=1S/C8H12N4OS2/c1-3-4-12-6(13)5-15-8(12)11-10-7(14)9-2/h3H,1,4-5H2,2H3,(H2,9,10,14)/b11-8- C15629 cpd11278 MNXM83234 T 0901317 T 0901317 C17H12F9NO3S 481 ModelSEED 0 1 0 null 0 10000000 10000000 null null null FC(CN(S(=O)(=O)c1ccccc1)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)(F)F SGIWFELWJPNFDH-UHFFFAOYSA-N 39976 InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2 C15630 cpd11279 MNXM55790 GW 3965 GW 3965 C33H31ClF3NO3 581 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)Cc1cccc(c1)OCCC[NH+](C[CH](c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F NAXSRXHZFIBFMI-UHFFFAOYSA-N 79995 InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40) C15631 cpd11280 MNXM35607 24(S),25-Epoxycholesterol 24(S),25-Epoxycholesterol C27H44O2 400 ModelSEED 0 1 0 null 0 -1.32 7.15403 null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@@H]2OC2(C)C)C)C)C1)C OSENKJZWYQXHBN-XVYZBDJZSA-N 41633 InChI=1S/C27H44O2/c1-17(6-11-24-25(2,3)29-24)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1 C15632 cpd11281 MNXM37901 5,6-24(S),25-Diepoxycholesterol 5,6-24(S),25-Diepoxycholesterol C27H44O3 416 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@]2([C@@]3(C1)O[C@H]3C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC[C@@H]1OC1(C)C)C)C)C IUSLCYDEWITGFD-AISCQZDLSA-N 79996 InChI=1S/C27H44O3/c1-16(6-9-22-24(2,3)29-22)19-7-8-20-18-14-23-27(30-23)15-17(28)10-13-26(27,5)21(18)11-12-25(19,20)4/h16-23,28H,6-15H2,1-5H3/t16-,17+,18+,19-,20+,21+,22+,23+,25-,26-,27+/m1/s1 C15633 cpd11282 MNXM42621 TTNPB TTNPB C24H27O2 347 ModelSEED -1 1 0 null 0 5.56 2.36139 null null null C/C(=C\c1ccc(cc1)C(=O)[O-])/c1ccc2c(c1)C(C)(C)CCC2(C)C FOIVPCKZDPCJJY-JQIJEIRASA-M 75261;46258 InChI=1S/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)/p-1/b16-14+ C15634 cpd11283 MNXM724787 GW 4064 GW 4064 C28H21Cl3NO4 540 ModelSEED -1 1 0 null 0 -9.01 3.68454 null null null Clc1cc(ccc1/C=C/c1cccc(c1)C(=O)[O-])OCc1c(onc1c1c(Cl)cccc1Cl)C(C)C BYTNEISLBIENSA-MDZDMXLPSA-M 79997;93125 InChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/p-1/b10-9+ C15635 cpd11284 MNXM38677 6-ECDCA 6-ECDCA C26H43O4 419 ModelSEED -1 1 0 null 0 -126.52 7.10828 null null null CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@@H]([C@@]3(C)CC[C@@H]2[C@@]2([C@H]1C[C@H](O)CC2)C)[C@@H](CCC(=O)[O-])C ZXERDUOLZKYMJM-ZWECCWDJSA-M 43602;132971;41467;43599 InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/p-1/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1 C15636 cpd11285 MNXM78007 PCN PCN C22H31NO2 341 ModelSEED 0 1 0 null 0 -9.39 8.41709 null null null N#C[C@@H]1C[C@@H]2[C@]([C@H]1C(=O)C)(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O VSBHRRMYCDQLJF-ZDNYCOCVSA-N 35591 InChI=1S/C22H31NO2/c1-13(24)20-14(12-23)10-19-17-5-4-15-11-16(25)6-8-21(15,2)18(17)7-9-22(19,20)3/h4,14,16-20,25H,5-11H2,1-3H3/t14-,16-,17+,18-,19-,20-,21-,22-/m0/s1 C15637 cpd11286 MNXM36338 Androstanol Androstanol C19H32O 276 ModelSEED 0 1 0 null 0 -9.54 7.25562 null null null O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C)C DJTOLSNIKJIDFF-PHFHYRSDSA-N 79998 InChI=1S/C19H32O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13-17,20H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1 C15638 cpd11287 MNXM723508 CITCO CITCO C19H12Cl3N3OS 435 ModelSEED 0 1 0 null 0 123.43 4.43973 null null null Clc1ccc(cc1)c1nc2n(c1/C=N/OCc1ccc(c(c1)Cl)Cl)ccs2 ZQWBOKJVVYNKTL-AUEPDCJTSA-N 47318;92928 InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+ C15639 cpd11288 MNXM60048 LG 100268 LG 100268 C24H28NO2 362 ModelSEED -1 1 0 null 0 34.03 3.00825 null null null Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C(=O)[O-])C(C)(C)CCC2(C)C SLXTWXQUEZSSTJ-UHFFFAOYSA-M 43621 InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)/p-1 C15640 cpd11289 MNXM89168 XCT 790 XCT 790 C23H13F9N4O3S 596 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#C/C(=C\c1ccc(c(c1)OC)OCc1ccc(cc1C(F)(F)F)C(F)(F)F)/C(=O)Nc1nnc(s1)C(F)(F)F HQFNFOOGGLSBBT-AWNIVKPZSA-N 79999 InChI=1S/C23H13F9N4O3S/c1-38-17-7-11(6-13(9-33)18(37)34-20-36-35-19(40-20)23(30,31)32)2-5-16(17)39-10-12-3-4-14(21(24,25)26)8-15(12)22(27,28)29/h2-8H,10H2,1H3,(H,34,36,37)/b13-6+ C15641 cpd11290 MNXM55692 GSK 4716 GSK 4716 C17H18N2O2 282 ModelSEED 0 1 0 null 0 13.38 3.7389 null null null Oc1ccc(cc1)C(=O)N/N=C/c1ccc(cc1)C(C)C IKPPIUNQWSRCOZ-WOJGMQOQSA-N 80000 InChI=1S/C17H18N2O2/c1-12(2)14-5-3-13(4-6-14)11-18-19-17(21)15-7-9-16(20)10-8-15/h3-12,20H,1-2H3,(H,19,21)/b18-11+ C15642 cpd11291 MNXM49224 Dexamethasone Dexamethasone C22H29FO5 392 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F UREBDLICKHMUKA-CXSFZGCWSA-N HMDB15364;HMDB30049 41879;41873;4461 InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 C15643 CPD-10549 cpd11292 MNXM55787 GW 0791 GW 0791 C25H29O3 377 ModelSEED -1 1 0 null 0 6.9 3.00358 null null null [O-]C(=O)/C=C/c1oc2c(c1)[CH](CCC2)c1ccc2c(c1)C(C)(C)CCC2(C)C WRWCAQNPEXYGJK-PKNBQFBNSA-M 80001 InChI=1S/C25H30O3/c1-24(2)12-13-25(3,4)21-14-16(8-10-20(21)24)18-6-5-7-22-19(18)15-17(28-22)9-11-23(26)27/h8-11,14-15,18H,5-7,12-13H2,1-4H3,(H,26,27)/p-1/b11-9+ C15644 cpd11293 MNXM65271 Octachlorocamphene Octachlorocamphene C10H8Cl8 408 ModelSEED 0 1 0 null 0 -4.81 10.0718 null null null C=C1C2(Cl)C(Cl)(Cl)C(C(C1(C)C)(C2(Cl)Cl)Cl)(Cl)Cl LVJGHULVGIFLAE-UHFFFAOYSA-N 80002 InChI=1S/C10H8Cl8/c1-4-5(2,3)7(12)8(13,14)6(4,11)9(15,16)10(7,17)18/h1H2,2-3H3 C15648 cpd11294 MNXM53332 Fexaramine Fexaramine C32H36N2O3 496 ModelSEED 0 1 0 null 0 62.3 3.75692 null null null COC(=O)/C=C/c1cccc(c1)N(C(=O)C1CCCCC1)Cc1ccc(cc1)c1ccc(cc1)N(C)C VLQTUNDJHLEFEQ-KGENOOAVSA-N 80003 InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+ C15649 cpd11295 MNXM162358 dkmpp 2,3-diketo5-methylthio-1-phosphopentane C6H9O6PS 241 ModelSEED -2 1 0 null 0 -298.36 0.904008 null null null CSCCC(=O)C(=O)COP(=O)([O-])[O-] HKEAOVFNWRDVAJ-UHFFFAOYSA-L HMDB59620;HMDB60266;HMDB62750 1237176 50604;58828 InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h2-4H2,1H3,(H2,9,10,11)/p-2 C15650 dkmpp CPD-8999 cpd11296 MNXM409 2h3k5m 2-Hydroxy-3-keto-5-methylthiopentenyl-1-phosphate C6H9O6PS 240 ModelSEED -2 1 0 null 0 -279.89 1.33856 null null null CSCCC(=O)C(=O)COP(=O)([O-])[O-] YIEMFVNCENFBSD-XQRVVYSFSA-L 50605;59505;58829 InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/p-2/b6-4- C15651 2h3k5m;hkmpp 2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP cpd11297 MNXM12448 Neomycin C Neomycin C C23H52N6O13 620 ModelSEED 6 1 0 null 0 -407.4 5.28722 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](C[NH3+])[C@H]([C@@H]([C@H]1[NH3+])O)O)O)O[C@@H]1[C@@H](O)[C@H]([NH3+])C[C@@H]([C@H]1O[C@H]1O[C@H](C[NH3+])[C@H]([C@@H]([C@H]1[NH3+])O)O)[NH3+] PGBHMTALBVVCIT-VZXHOKRSSA-T 53634;65077 InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/p+6/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C15652 CPD-14141 cpd11298 MNXM59143 Kni 102 Kni 102 C31H41N5O7 595 ModelSEED 0 1 0 null 0 -152.41 3.17758 null null null NC(=O)C[C@@H](C(=O)N[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)OCc1ccccc1 XCVUOCMQYKSJJR-IGRGDXOOSA-N 80005 InChI=1S/C31H41N5O7/c1-31(2,3)35-28(40)24-15-10-16-36(24)29(41)26(38)22(17-20-11-6-4-7-12-20)33-27(39)23(18-25(32)37)34-30(42)43-19-21-13-8-5-9-14-21/h4-9,11-14,22-24,26,38H,10,15-19H2,1-3H3,(H2,32,37)(H,33,39)(H,34,42)(H,35,40)/t22-,23-,24-,26-/m0/s1 C15654 cpd11299 MNXM59235 KNI-272 KNI-272 C33H41N5O6S2 667 ModelSEED 0 1 0 null 0 -54.11 3.41654 null null null CSC[C@@H](C(=O)N[C@H]([C@@H](C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)COc1cccc2c1ccnc2 NJBBLOIWMSYVCQ-VZTVMPNDSA-N 80006 InChI=1S/C33H41N5O6S2/c1-33(2,3)37-31(42)26-19-46-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-45-4)35-28(39)17-44-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24-,25-,26-,29-/m0/s1 C15655 cpd11300 MNXM44273 BILA 2185BS BILA 2185BS C35H46N4O4S 618 ModelSEED 0 1 0 null 0 39.88 2.97906 null null null O=C(N[C@H]([C@@H](C[NH+]1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)Sc1ccncc1)O)Cc1ccccc1)COc1c(C)cccc1C WVPSCZBMYQIZMS-QNRWOPMTSA-O 80008 InChI=1S/C35H46N4O4S/c1-24-10-9-11-25(2)33(24)43-23-32(41)37-29(20-26-12-7-6-8-13-26)31(40)22-39-19-16-28(44-27-14-17-36-18-15-27)21-30(39)34(42)38-35(3,4)5/h6-15,17-18,28-31,40H,16,19-23H2,1-5H3,(H,37,41)(H,38,42)/p+1/t28-,29+,30+,31-/m1/s1 C15657 cpd11301 MNXM4408 6-(alpha-D-Glucosaminyl)-1D-myo-inositol 6-(alpha-D-Glucosaminyl)-1D-myo-inositol C12H24NO10 342 ModelSEED 1 1 0 null 0 -343.19 2.77266 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)[NH3+] HEPUIGACZYVUCD-YZRQSVRMSA-O HMDB11668 44230;12191;44226;58700 InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/p+1/t2-,3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1 C15658 CPD-15459 cpd11302 MNXM87340 TMC 126 TMC 126 C28H38N2O8S 562 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)CC(C)C BINXAIIXOUQUKC-UIPNDDLNSA-N 49568 InChI=1S/C28H38N2O8S/c1-19(2)16-30(39(33,34)22-11-9-21(35-3)10-12-22)17-25(31)24(15-20-7-5-4-6-8-20)29-28(32)38-26-18-37-27-23(26)13-14-36-27/h4-12,19,23-27,31H,13-18H2,1-3H3,(H,29,32)/t23-,24-,25+,26-,27+/m0/s1 C15659 cpd11303 MNXM39837 A 77003 A 77003 C44H58N8O6 794 ModelSEED 0 1 0 null 0 -7.66 5.16024 null null null O[C@H]([C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)N(Cc1ccccn1)C)O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)N(Cc1ccccn1)C QPVWMQXBTCSLCB-BYAJYZPISA-N 40492;40386;40487;40497 InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38-,39-,40+/m0/s1 C15660 cpd11304 MNXM39839 A 80987 A 80987 C37H43N5O6 653 ModelSEED 0 1 0 null 0 -46.98 3.90618 null null null O=C(N[C@H](C[C@@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccn1)Cc1ccccc1)O)Cc1ccccc1)OCc1cccnc1 SSIBMWPFXYSVEK-CUPIEXAXSA-N 80009 InChI=1S/C37H43N5O6/c1-26(2)34(42-37(46)48-25-30-17-9-10-19-39-30)35(44)41-32(21-28-14-7-4-8-15-28)33(43)22-31(20-27-12-5-3-6-13-27)40-36(45)47-24-29-16-11-18-38-23-29/h3-19,23,26,31-34,43H,20-22,24-25H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)/t31-,32-,33-,34-/m0/s1 C15661 cpd11305 MNXM51413 Dmp 323 Dmp 323 C35H38N2O5 566 ModelSEED 0 1 0 null 0 -20.98 3.66476 null null null OCc1ccc(cc1)CN1[C@H](Cc2ccccc2)[C@H](O)[C@H]([C@H](N(C1=O)Cc1ccc(cc1)CO)Cc1ccccc1)O XCVGQMUMMDXKCY-WZJLIZBTSA-N 42082 InChI=1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1 C15662 cpd11306 MNXM47342 CMN 131 CMN 131 C7H8N2S 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NC(=S)Cc1ccccn1.Cl NVUGKLNAYJKCMZ-UHFFFAOYSA-N 80010 InChI=1S/C7H8N2S.ClH/c8-7(10)5-6-3-1-2-4-9-6;/h1-4H,5H2,(H2,8,10);1H C15663 cpd11307 MNXM43224 B 823-08 B 823-08 C16H14F3N3OS 353 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccnc(c1C)CSc1nc2c([nH]1)ccc(c2)C(F)(F)F CEXGUUCQSXKHRS-UHFFFAOYSA-N 80011 InChI=1S/C16H14F3N3OS/c1-9-13(20-6-5-14(9)23-2)8-24-15-21-11-4-3-10(16(17,18)19)7-12(11)22-15/h3-7H,8H2,1-2H3,(H,21,22) C15664 cpd11308 MNXM81015 Ro 18-5364 Ro 18-5364 C22H25N3O3S 411 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccnc(c1C)CS(=O)c1nc2c([nH]1)cc1c(c2)C(C)(C)C(=O)C1(C)C YBCJDBBYBFMVEG-UHFFFAOYSA-N 80012 InChI=1S/C22H25N3O3S/c1-12-17(23-8-7-18(12)28-6)11-29(27)20-24-15-9-13-14(10-16(15)25-20)22(4,5)19(26)21(13,2)3/h7-10H,11H2,1-6H3,(H,24,25) C15665 cpd11309 MNXM3402 7-Glutarylaminocephalosporanate 7-Glutarylaminocephalosporanate C15H16N2O8S 384 ModelSEED -2 1 0 null 0 -255.38 1.96756 null null null O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])COC(=O)C)CCCC(=O)[O-] IXUSDMGLUJZNFO-BXUZGUMPSA-L 41425;58693 InChI=1S/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/p-2/t11-,14-/m1/s1 C15666 CPD-7270 cpd11310 MNXM1409 5caiz 5-phosphoribosyl-5-carboxyaminoimidazole C9H12N3O9P 337 ModelSEED -2 1 0 null 0 -386.58 1.83098 null null null [O-]C(=O)Nc1cncn1[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-] JHLXDWGVSYMXPL-XVFCMESISA-K HMDB12268 48000;58730 InChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)/p-3/t4-,6-,7-,8-/m1/s1 C15667 5caiz CPD0-181 cpd11311 MNXM1880 1pyrr 1-Pyrroline C4H8N 70 ModelSEED 1 1 0 null 0 22.37 1.31016 null null null C1CCC=[NH+]1 ZVJHJDDKYZXRJI-UHFFFAOYSA-O HMDB12497;HMDB60246 19092;36781 InChI=1S/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2/p+1 C15668 CE1944 CPD-6124 cpd11312 MNXM53309 hemeA hemeA C49H54FeN4O6 850 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C=CC1=C(C)C2=NC1=Cc1n3[Fe]n4c(=C2)c([CH](CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O)c(c4=CC2=NC(=Cc3c(c1C)CCC(=O)[O-])C(=C2C=O)CCC(=O)[O-])C ZGGYGTCPXNDTRV-ONCSLILDSA-L HMDB06901;HMDB06967 2995348 24479;36163;61715 InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+2/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-; C15670 hemeA CPD-13734 cpd11313 MNXM1278 hemeO hemeO C49H56FeN4O5 836 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C=CC1=C(C)C2=NC1=Cc1n3[Fe]n4c(=C2)c([CH](CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O)c(c4=CC2=NC(=Cc3c(c1C)CCC(=O)[O-])C(=C2C)CCC(=O)[O-])C FISPASSVCDRERW-ARQJTVBPSA-J HMDB01162 2995328 24480;36301;60530;61719 InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+2/p-4/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/t46-;/m0./s1 C15672 hemeO CPD-17063;HEME_O cpd11314 MNXM2177 L-Sorbosonate L-Sorbosonate C6H9O7 193 ModelSEED -1 1 0 null 0 -258.18 0.742035 null null null OC[C@@H]([C@H]([C@@H](C(=O)C(=O)[O-])O)O)O VBUYCZFBVCCYFD-NUNKFHFFSA-M 19543;36602 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/p-1/t2-,3+,4-/m0/s1 C15673 CPD-13059 cpd11315 MNXM62871 Myxothiazol A Myxothiazol A C25H33N3O3S2 487 ModelSEED 0 1 0 null 0 75.07 3.42318 null null null CO[C@H]([C@H](/C(=C\C(=O)N)/OC)C)/C=C/c1csc(n1)c1csc(n1)[C@H](/C=C/C=C/C(C)C)C XKTFQMCPGMTBMD-FYHMSGCOSA-N InChI=1S/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)/b9-7+,10-8+,12-11+,22-13+/t17-,18+,21-/m0/s1 C15674 cpd11316 MNXM62872 Myxothiazol Z Myxothiazol Z C26H34N2O4S2 502 ModelSEED 0 1 0 null 0 36.78 3.43331 null null null CO[C@H]([C@H](/C(=C\C(=O)OC)/OC)C)/C=C/c1csc(n1)c1csc(n1)[C@H](/C=C/C=C/C(C)C)C DGZAJIFGFBNYNY-RRHUCLDSSA-N 80014 InChI=1S/C26H34N2O4S2/c1-17(2)10-8-9-11-18(3)25-28-21(16-34-25)26-27-20(15-33-26)12-13-22(30-5)19(4)23(31-6)14-24(29)32-7/h8-19,22H,1-7H3/b10-8+,11-9+,13-12+,23-14+/t18-,19+,22-/m0/s1 C15675 cpd11317 MNXM55946 HC-toxin HC-toxin C21H32N4O6 436 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1N[C@@H](CCCCCC(=O)[C@@H]2CO2)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N[CH]1C)C GNYCTMYOHGBSBI-KVUCBBCISA-N 48028 InChI=1S/C21H32N4O6/c1-12-18(27)22-13(2)19(28)24-14(7-4-3-5-9-16(26)17-11-31-17)21(30)25-10-6-8-15(25)20(29)23-12/h12-15,17H,3-11H2,1-2H3,(H,22,27)(H,23,29)(H,24,28)/t12-,13+,14-,15+,17?/m0/s1 C15676 cpd11318 MNXM59865 Leinamycin Leinamycin C22H26N2O6S3 510 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH]1CC[C@]2(CC(=O)N[C@H](C)c3scc(/C=C\C=C\C(=O)C(=O)C1)n3)S(=O)SC(=O)[C@]2(C)O ZHTRILQJTPJGNK-FYBAATNNSA-N 80015 InChI=1S/C22H26N2O6S3/c1-13-8-9-22(21(3,29)20(28)32-33(22)30)11-18(27)23-14(2)19-24-15(12-31-19)6-4-5-7-16(25)17(26)10-13/h4-7,10,12,14,17,26,29H,8-9,11H2,1-3H3,(H,23,27)/b6-4-,7-5+,13-10+/t14-,17-,21+,22-,33?/m1/s1 C15677 cpd11319 MNXM46230 Chalcomycin Chalcomycin C35H56O14 700 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@H]1C[C@@H](C)O[C@H]([C@@H]1O)O[C@@H]1[C@@H](C)/C=C/C(=O)O[C@H](C)[C@@H](CO[C@@H]2O[C@H](C)[C@H]([C@H]([C@H]2OC)OC)O)[C@@H]2[C@H](/C=C/C(=O)[C@@](C[C@@H]1C)(C)O)O2 KLGADJPDTCIJLO-LJUCOGSUSA-N 80016 InChI=1S/C35H56O14/c1-17-10-13-26(37)46-20(4)22(16-44-34-32(43-9)31(42-8)27(38)21(5)47-34)30-23(48-30)11-12-25(36)35(6,40)15-18(2)29(17)49-33-28(39)24(41-7)14-19(3)45-33/h10-13,17-24,27-34,38-40H,14-16H2,1-9H3/b12-11+,13-10+/t17-,18-,19+,20+,21+,22+,23+,24-,27+,28+,29+,30+,31+,32+,33-,34+,35-/m0/s1 C15678 CPD-15935 cpd11320 MNXM59720 Lankamycin Lankamycin C42H72O16 832 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@H]1C[C@@H](C)O[C@H]([C@@H]1O)O[C@H]1[C@@H](C)C[C@](C)(O)C(=O)[C@H](C)[C@H](OC(=O)C)[C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]1C)O[C@@H]1O[C@@H](C)[C@H]([C@](C1)(C)OC)OC(=O)C)C)[C@H]([C@@H](O)C)C)C JQMACDQCTNFQMM-QAOHEUSVSA-N 80017 InChI=1S/C42H72O16/c1-19-17-41(12,49)37(47)24(6)35(54-28(10)44)23(5)34(21(3)26(8)43)57-39(48)25(7)36(22(4)33(19)58-40-32(46)30(50-14)16-20(2)52-40)56-31-18-42(13,51-15)38(27(9)53-31)55-29(11)45/h19-27,30-36,38,40,43,46,49H,16-18H2,1-15H3/t19-,20+,21-,22+,23-,24+,25+,26-,27-,30-,31-,32+,33-,34+,35-,36-,38+,40-,41-,42+/m0/s1 C15679 cpd11321 MNXM62688 Mycinamicin II Mycinamicin II C37H62NO13 728 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CO[C@H]1[C@H](OC[C@]2(O)[C@@H](CC)OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)[NH+](C)C)[C@H](C[C@H](C(=O)/C=C/[C@H]3[C@@H]2O3)C)C)O[C@@H]([C@H]([C@H]1OC)O)C WWIDEZOUVSJVHS-LWQULZAOSA-O 80018 InChI=1S/C37H61NO13/c1-11-27-37(43,18-46-36-33(45-10)32(44-9)29(41)23(6)48-36)34-26(49-34)14-13-25(39)20(3)16-21(4)31(19(2)12-15-28(40)50-27)51-35-30(42)24(38(7)8)17-22(5)47-35/h12-15,19-24,26-27,29-36,41-43H,11,16-18H2,1-10H3/p+1/b14-13+,15-12+/t19-,20+,21-,22+,23+,24-,26+,27+,29+,30+,31+,32+,33+,34-,35-,36+,37-/m0/s1 C15680 CPD-13822 cpd11322 MNXM2694 Mycinamicin III Mycinamicin III C36H60NO11 682 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@H](C(=O)/C=C/C=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1OC)O)O)C FPIDCOOKEJFXFI-WKUFBULYSA-O 63207;63308 InChI=1S/C36H59NO11/c1-10-28-25(19-44-36-34(43-9)32(42)30(40)24(6)46-36)13-11-12-14-27(38)21(3)17-22(4)33(20(2)15-16-29(39)47-28)48-35-31(41)26(37(7)8)18-23(5)45-35/h11-16,20-26,28,30-36,40-42H,10,17-19H2,1-9H3/p+1/b13-11+,14-12+,16-15+/t20-,21+,22-,23+,24+,25+,26-,28+,30+,31+,32+,33+,34+,35-,36+/m0/s1 C15681 CPD-13820 cpd11323 MNXM5221 Mycinamicin VI Mycinamicin VI C35H58NO11 668 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@H](C(=O)/C=C/C=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)O)O)C ORPUAOXOPLNKNG-GEUQSOIWSA-O 63285;63311 InChI=1S/C35H57NO11/c1-9-27-24(18-43-34-32(42)31(41)29(39)23(6)45-34)12-10-11-13-26(37)20(3)16-21(4)33(19(2)14-15-28(38)46-27)47-35-30(40)25(36(7)8)17-22(5)44-35/h10-15,19-25,27,29-35,39-42H,9,16-18H2,1-8H3/p+1/b12-10+,13-11+,15-14+/t19-,20+,21-,22+,23+,24+,25-,27+,29+,30+,31+,32+,33+,34+,35-/m0/s1 C15682 CPD-13823 cpd11324 MNXM62692 Mycinamicin VII Mycinamicin VII C29H48NO7 522 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1/C=C/C=C/C(=O)[C@H](C)C[C@@H]([C@@H]([C@H](/C=C/C(=O)O[C@@H]1CC)C)O[C@@H]1O[C@H](C)C[C@@H]([C@H]1O)[NH+](C)C)C HREUKRQZLNMEFQ-KMWMHNJKSA-O 80019 InChI=1S/C29H47NO7/c1-8-25-22(17-31)11-9-10-12-24(32)19(3)15-20(4)28(18(2)13-14-26(33)36-25)37-29-27(34)23(30(6)7)16-21(5)35-29/h9-14,18-23,25,27-29,31,34H,8,15-17H2,1-7H3/p+1/b11-9+,12-10+,14-13+/t18-,19+,20-,21+,22+,23-,25+,27+,28+,29-/m0/s1 C15683 CPD-15932 cpd11325 MNXM62693 Mycinamicin VIII Mycinamicin VIII C29H48NO6 506 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@H](C(=O)/C=C/C=C/[C@@H]1C)C XUBWLMQSFCTODE-UCOIGXIWSA-O 80020 InChI=1S/C29H47NO6/c1-9-25-18(2)12-10-11-13-24(31)20(4)16-21(5)28(19(3)14-15-26(32)35-25)36-29-27(33)23(30(7)8)17-22(6)34-29/h10-15,18-23,25,27-29,33H,9,16-17H2,1-8H3/p+1/b12-10+,13-11+,15-14+/t18-,19-,20+,21-,22+,23-,25+,27+,28+,29-/m0/s1 C15684 CPD-15933 cpd11326 MNXM78367 Protomycinolide IV Protomycinolide IV C21H32O4 348 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O)[C@@H](C)C[C@H](C(=O)/C=C/C=C/[C@@H]1C)C OKKXFUWPZCKUST-BLBACJNTSA-N 80021 InChI=1S/C21H32O4/c1-6-19-14(2)9-7-8-10-18(22)16(4)13-17(5)21(24)15(3)11-12-20(23)25-19/h7-12,14-17,19,21,24H,6,13H2,1-5H3/b9-7+,10-8+,12-11+/t14-,15-,16+,17-,19+,21+/m0/s1 C15685 CPD-15934 cpd11327 MNXM42710 Arthrofactin Arthrofactin C64H109N11O20 1351 ModelSEED -2 1 0 null 0 -647.24 8.00273 null null null CCCCCCC[CH]1CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(=O)[O-])C(=O)N[C@H]([C@@H](O)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)CC(=O)[O-])[C@H](CC)C)[C@H](CC)C)CO)CC(C)C)CO HXMCERBOSXQYRH-KSVGBCIHSA-L 80022 InChI=1S/C64H111N11O20/c1-15-18-19-20-21-22-39-27-48(79)65-40(23-32(4)5)54(84)68-44(28-49(80)81)58(88)75-53(38(14)78)63(93)69-43(26-35(10)11)55(85)66-41(24-33(6)7)56(86)71-46(30-76)59(89)67-42(25-34(8)9)57(87)72-47(31-77)60(90)73-52(37(13)17-3)62(92)74-51(36(12)16-2)61(91)70-45(29-50(82)83)64(94)95-39/h32-47,51-53,76-78H,15-31H2,1-14H3,(H,65,79)(H,66,85)(H,67,89)(H,68,84)(H,69,93)(H,70,91)(H,71,86)(H,72,87)(H,73,90)(H,74,92)(H,75,88)(H,80,81)(H,82,83)/p-2/t36-,37-,38-,39?,40+,41+,42-,43+,44+,45-,46+,47+,51-,52-,53+/m0/s1 C15686 cpd11328 MNXM44618 Borrelidin Borrelidin C28H42NO6 488 ModelSEED -1 1 0 null 0 10000000 10000000 null null null N#C/C/1=C/C=C/C[C@@H](OC(=O)C[C@@H]([C@H](C[C@H](C[C@H](C[C@@H]([C@H]1O)C)C)C)C)O)[C@@H]1CCC[C@H]1C(=O)[O-] OJCKRNPLOZHAOU-JTHVHBRGSA-M 78661 InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/p-1/b6-5+,21-8-/t17-,18+,19-,20-,22+,23+,24-,25+,27+/m0/s1 C15687 CPD0-1348 cpd11329 MNXM88848 Vicenistatin Vicenistatin C30H49N2O4 501 ModelSEED 1 1 0 null 0 19.04 2.9987 null null null C[NH2+][C@H]1[C@@H](O)C[C@@H](O[C@@H]1C)O[C@H]1C/C=C(\C)/C/C(=C/C=C/CC[C@@H](CNC(=O)/C=C/C=C/[C@@H]1C)C)/C FINGADBUNZWVLV-KVAOKYIVSA-O 80023 InChI=1S/C30H48N2O4/c1-21-12-8-7-9-13-23(3)20-32-28(34)15-11-10-14-24(4)27(17-16-22(2)18-21)36-29-19-26(33)30(31-6)25(5)35-29/h7-8,10-12,14-16,23-27,29-31,33H,9,13,17-20H2,1-6H3,(H,32,34)/p+1/b8-7+,14-10+,15-11+,21-12+,22-16+/t23-,24-,25+,26-,27-,29-,30+/m0/s1 C15688 cpd11330 MNXM43020 Aureothin Aureothin C22H23NO6 397 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1oc([C@@H]2OC/C(=C\C(=C\c3ccc(cc3)N(=O)=O)\C)/C2)c(c(=O)c1C)C GQKXCBCSVYJUMI-WACKOAQBSA-N 80024 InChI=1S/C22H23NO6/c1-13(9-16-5-7-18(8-6-16)23(25)26)10-17-11-19(28-12-17)21-14(2)20(24)15(3)22(27-4)29-21/h5-10,19H,11-12H2,1-4H3/b13-9+,17-10-/t19-/m1/s1 C15689 CPD-13144 cpd11331 MNXM725411 Salinomycin Salinomycin C42H69O11 749 ModelSEED -1 1 0 null 0 -335.94 8.17995 null null null CC[C@H]([C@H]1O[C@]2(C=C[C@H]([C@@]3(O2)CC[C@@](O3)(C)[C@H]2CC[C@]([C@@H](O2)C)(O)CC)O)[C@@H](C[C@@H]1C)C)C(=O)[C@H]([C@H]([C@@H]([C@@H]1O[C@H](CC[C@@H]1C)[C@H](C(=O)[O-])CC)C)O)C KQXDHUJYNAXLNZ-XQSDOZFQSA-M 80025 InChI=1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/p-1/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-/m0/s1 C15690 cpd11332 MNXM42014 Anabaenopeptilide 90A Anabaenopeptilide 90A C46H64N8O14 952 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CN[CH](C(=O)N[CH]1[CH](C)OC(=O)[CH](NC(=O)[CH](Cc2ccc(cc2)OC)N(C)C(=O)[CH](N2C(=O)[CH](NC(=O)[CH](NC1=O)CCc1ccc(cc1)O)CC[CH]2O)[CH](O)C)[CH](CC)C)CCC(=O)N OWICVIMBSMKDHR-UHFFFAOYSA-N 80026 InChI=1S/C46H64N8O14/c1-7-24(2)37-46(66)68-26(4)38(52-40(60)31(48-23-55)18-20-35(47)58)43(63)49-32(17-12-27-8-13-29(57)14-9-27)41(61)50-33-19-21-36(59)54(44(33)64)39(25(3)56)45(65)53(5)34(42(62)51-37)22-28-10-15-30(67-6)16-11-28/h8-11,13-16,23-26,31-34,36-39,56-57,59H,7,12,17-22H2,1-6H3,(H2,47,58)(H,48,55)(H,49,63)(H,50,61)(H,51,62)(H,52,60) C15691 CPD-10369 cpd11333 MNXM42015 Anabaenopeptilide 90B Anabaenopeptilide 90B C45H61ClN8O14 972 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CN[CH](C(=O)N[CH]1[CH](C)OC(=O)[CH](NC(=O)[CH](Cc2ccc(c(c2)Cl)O)N(C)C(=O)[CH](N2C(=O)[CH](NC(=O)[CH](NC1=O)CCc1ccc(cc1)O)CC[CH]2O)[CH](O)C)[CH](CC)C)CCC(=O)N HVJQTJPQRUVUKC-UHFFFAOYSA-N 80027 InChI=1S/C45H61ClN8O14/c1-6-22(2)36-45(67)68-24(4)37(52-39(61)29(48-21-55)14-17-34(47)59)42(64)49-30(13-9-25-7-11-27(57)12-8-25)40(62)50-31-15-18-35(60)54(43(31)65)38(23(3)56)44(66)53(5)32(41(63)51-36)20-26-10-16-33(58)28(46)19-26/h7-8,10-12,16,19,21-24,29-32,35-38,56-58,60H,6,9,13-15,17-18,20H2,1-5H3,(H2,47,59)(H,48,55)(H,49,64)(H,50,62)(H,51,63)(H,52,61) C15692 CPD-10368 cpd11334 MNXM43314 Barbamide Barbamide C20H23Cl3N2O2S 460 ModelSEED 0 1 0 null 0 41.53 2.23626 null null null CO/C(=C/C(=O)N([C@H](c1nccs1)Cc1ccccc1)C)/C[C@@H](C(Cl)(Cl)Cl)C UGNRFJOMRFTXSQ-ITRHSTPOSA-N 80028 InChI=1S/C20H23Cl3N2O2S/c1-14(20(21,22)23)11-16(27-3)13-18(26)25(2)17(19-24-9-10-28-19)12-15-7-5-4-6-8-15/h4-10,13-14,17H,11-12H2,1-3H3/b16-13+/t14-,17-/m0/s1 C15693 CPD-10375 cpd11335 MNXM52396 Epothilone C Epothilone C C26H39NO5S 477 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1O[C@@H](C/C=C\CCC[C@@H]([C@@H]([C@H](C(=O)C([C@H](C1)O)(C)C)C)O)C)/C(=C/c1csc(n1)C)/C BEFZAMRWPCMWFJ-QJKGZULSSA-N 80029 InChI=1S/C26H39NO5S/c1-16-11-9-7-8-10-12-21(17(2)13-20-15-33-19(4)27-20)32-23(29)14-22(28)26(5,6)25(31)18(3)24(16)30/h8,10,13,15-16,18,21-22,24,28,30H,7,9,11-12,14H2,1-6H3/b10-8-,17-13+/t16-,18+,21-,22-,24-/m0/s1 C15694 cpd11336 MNXM103779 Complestatin Complestatin C61H42Cl6N7O15 1322 ModelSEED -3 1 0 null 0 10000000 10000000 null null null Oc1ccc(cc1)[C@H](C(=O)[O-])NC(=O)[C@@H]1Cc2ccc(cc2)Oc2cc3[C@H](C(=O)N[C@@H](C(=O)N1C)c1cc(Cl)c(c(c1)Cl)[O-])NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(=O)c1cc(Cl)c(c(c1)Cl)[O-])Cc1c4ccc(c(c2O)c3)cc4[nH]c1)c1cc(Cl)c(c(c1)Cl)[O-] JJGZGELTZPACID-OTLJHNKQSA-J 65619;66093 InChI=1S/C61H45Cl6N7O15/c1-74-44(56(82)73-49(61(87)88)25-4-7-32(75)8-5-25)12-24-2-9-33(10-3-24)89-45-22-27-13-35(51(45)77)26-6-11-34-31(23-68-42(34)20-26)21-43(69-59(85)50(76)30-18-40(66)54(80)41(67)19-30)55(81)70-47(28-14-36(62)52(78)37(63)15-28)57(83)71-46(27)58(84)72-48(60(74)86)29-16-38(64)53(79)39(65)17-29/h2-11,13-20,22-23,43-44,46-49,68,75,77-80H,12,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/p-4/t43-,44+,46-,47-,48-,49-/m1/s1 C15695 cpd11337 MNXM61357 Melithiazol A Melithiazol A C20H26N2O4S2 422 ModelSEED 0 1 0 null 0 -5.37 2.83152 null null null CO[C@H]([C@H](/C(=C\C(=O)OC)/OC)C)/C=C/c1csc(n1)[CH]1CSC(=N1)C(=C)C ANGKCYLBHBLXFP-AXVMNCJNSA-N 80030 InChI=1S/C20H26N2O4S2/c1-12(2)19-22-15(11-28-19)20-21-14(10-27-20)7-8-16(24-4)13(3)17(25-5)9-18(23)26-6/h7-10,13,15-16H,1,11H2,2-6H3/b8-7+,17-9+/t13-,15?,16+/m1/s1 C15696 cpd11338 MNXM64988 Nostopeptolide A1 Nostopeptolide A1 C53H80N10O14 1080 ModelSEED 0 1 0 null 0 -355.7 6.07784 null null null CCCC(=O)N[C@H](C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@@H](NC(=O)CC(=O)[C@@H](NC(=O)[C@H]2N(C1=O)C[C@H](C2)C)CC(C)C)CC(C)C)[C@H](CC)C VJNXGGVCMFEVSM-ZABMOCCYSA-N 80031 InChI=1S/C53H80N10O14/c1-9-12-43(67)61-46(31(8)10-2)50(73)60-38-27-77-53(76)39-13-11-18-62(39)51(74)37(22-32-14-16-33(64)17-15-32)59-48(71)36(23-42(54)66)57-45(69)25-55-47(70)35(20-29(5)6)56-44(68)24-41(65)34(19-28(3)4)58-49(72)40-21-30(7)26-63(40)52(38)75/h14-17,28-31,34-40,46,64H,9-13,18-27H2,1-8H3,(H2,54,66)(H,55,70)(H,56,68)(H,57,69)(H,58,72)(H,59,71)(H,60,73)(H,61,67)/t30-,31-,34-,35-,36-,37-,38-,39-,40-,46-/m0/s1 C15697 CPD-10371 cpd11339 MNXM64989 Nostopeptolide A2 Nostopeptolide A2 C52H78N10O14 1066 ModelSEED 0 1 0 null 0 -357.32 6.06578 null null null CCCC(=O)N[C@H](C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@@H](NC(=O)CC(=O)[C@@H](NC(=O)[C@H]2N(C1=O)C[C@H](C2)C)CC(C)C)CC(C)C)C(C)C UEVIIAJOLZZKQH-PFARYBADSA-N 80032 InChI=1S/C52H78N10O14/c1-9-11-42(66)60-45(29(6)7)49(72)59-37-26-76-52(75)38-12-10-17-61(38)50(73)36(21-31-13-15-32(63)16-14-31)58-47(70)35(22-41(53)65)56-44(68)24-54-46(69)34(19-28(4)5)55-43(67)23-40(64)33(18-27(2)3)57-48(71)39-20-30(8)25-62(39)51(37)74/h13-16,27-30,33-39,45,63H,9-12,17-26H2,1-8H3,(H2,53,65)(H,54,69)(H,55,67)(H,56,68)(H,57,71)(H,58,70)(H,59,72)(H,60,66)/t30-,33-,34-,35-,36-,37-,38-,39-,45-/m0/s1 C15698 CPD-10370 cpd11340 MNXM1668 gamma-L-Glutamylputrescine gamma-L-Glutamylputrescine C9H20N3O3 218 ModelSEED 1 1 0 null 0 -113 0.941085 null null null [NH3+]CCCCNC(=O)CC[C@@H](C(=O)[O-])[NH3+] WKGTVHGVLRCTCF-ZETCQYMHSA-O HMDB12230 48005;58731 InChI=1S/C9H19N3O3/c10-5-1-2-6-12-8(13)4-3-7(11)9(14)15/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/p+1/t7-/m0/s1 C15699 GAMMA-GLUTAMYL-PUTRESCINE cpd11341 MNXM1378 ggluaba gamma-glutamyl-gamma-butyraldehyde C9H16N2O4 216 ModelSEED 0 1 0 null 0 -138.77 0.844092 null null null O=CCCCNC(=O)CC[C@@H](C(=O)[O-])[NH3+] JZNLEPLZUABCSQ-ZETCQYMHSA-N 61508;61521 InChI=1S/C9H16N2O4/c10-7(9(14)15)3-4-8(13)11-5-1-2-6-12/h6-7H,1-5,10H2,(H,11,13)(H,14,15)/t7-/m0/s1 C15700 ggbutal GAMMA-GLUTAMYL-GAMMA-AMINOBUTYRALDEH cpd11342 MNXM83229 Syringolin A Syringolin A C24H38N5O6 492 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(N[CH](C(=O)[O-])C(C)C)N[CH](C(=O)N[CH]1C=CCCNC(=O)C=C[CH](NC1=O)C(C)C)C(C)C RUWSLQOIGKYPEZ-YPXRAQKDSA-M 80033 InChI=1S/C24H39N5O6/c1-13(2)16-10-11-18(30)25-12-8-7-9-17(21(31)26-16)27-22(32)19(14(3)4)28-24(35)29-20(15(5)6)23(33)34/h7,9-11,13-17,19-20H,8,12H2,1-6H3,(H,25,30)(H,26,31)(H,27,32)(H,33,34)(H2,28,29,35)/p-1/b9-7+,11-10+/t16-,17+,19+,20+/m1/s1 C15701 cpd11343 MNXM88270 Tubulysin A Tubulysin A C43H64N5O10S 842 ModelSEED -1 1 0 null 0 -233.86 3.30859 null null null CC[C@@H]([C@@H](C(=O)N([C@@H](C(C)C)C[C@H](c1scc(n1)C(=O)N[C@H](C[C@@H](C(=O)[O-])C)Cc1ccc(cc1)O)OC(=O)C)COC(=O)CC(C)C)NC(=O)[C@H]1CCCC[NH+]1C)C IBEDDHUHZBDXGB-OEJISELMSA-N 80034 InChI=1S/C43H65N5O10S/c1-10-27(6)38(46-40(53)34-13-11-12-18-47(34)9)42(54)48(24-57-37(51)19-25(2)3)35(26(4)5)22-36(58-29(8)49)41-45-33(23-59-41)39(52)44-31(20-28(7)43(55)56)21-30-14-16-32(50)17-15-30/h14-17,23,25-28,31,34-36,38,50H,10-13,18-22,24H2,1-9H3,(H,44,52)(H,46,53)(H,55,56)/t27-,28-,31+,34+,35+,36+,38-/m0/s1 C15702 cpd11344 MNXM88271 Tubulysin B Tubulysin B C42H62N5O10S 828 ModelSEED -1 1 0 null 0 -233.67 3.23943 null null null CCCC(=O)OCN(C(=O)[C@H]([C@H](CC)C)NC(=O)[C@H]1CCCC[NH+]1C)[C@@H](C(C)C)C[C@H](c1scc(n1)C(=O)N[C@H](C[C@@H](C(=O)[O-])C)Cc1ccc(cc1)O)OC(=O)C HWCIETDQUHYHGQ-YHVCZDCZSA-N 80035 InChI=1S/C42H63N5O10S/c1-9-13-36(50)56-24-47(41(53)37(26(5)10-2)45-39(52)33-14-11-12-19-46(33)8)34(25(3)4)22-35(57-28(7)48)40-44-32(23-58-40)38(51)43-30(20-27(6)42(54)55)21-29-15-17-31(49)18-16-29/h15-18,23,25-27,30,33-35,37,49H,9-14,19-22,24H2,1-8H3,(H,43,51)(H,45,52)(H,54,55)/t26-,27-,30+,33+,34+,35+,37-/m0/s1 C15703 cpd11345 MNXM88272 Tubulysin D Tubulysin D C43H64N5O9S 826 ModelSEED -1 1 0 null 0 -194.38 3.28914 null null null CC[C@@H]([C@@H](C(=O)N([C@@H](C(C)C)C[C@H](c1scc(n1)C(=O)N[C@H](C[C@@H](C(=O)[O-])C)Cc1ccccc1)OC(=O)C)COC(=O)CC(C)C)NC(=O)[C@H]1CCCC[NH+]1C)C SAJNCFZAPSBQTQ-HZZFHOQESA-N 80036 InChI=1S/C43H65N5O9S/c1-10-28(6)38(46-40(52)34-18-14-15-19-47(34)9)42(53)48(25-56-37(50)20-26(2)3)35(27(4)5)23-36(57-30(8)49)41-45-33(24-58-41)39(51)44-32(21-29(7)43(54)55)22-31-16-12-11-13-17-31/h11-13,16-17,24,26-29,32,34-36,38H,10,14-15,18-23,25H2,1-9H3,(H,44,51)(H,46,52)(H,54,55)/t28-,29-,32+,34+,35+,36+,38-/m0/s1 C15704 cpd11346 MNXM88273 Tubulysin E Tubulysin E C42H62N5O9S 812 ModelSEED -1 1 0 null 0 -194.19 3.21956 null null null CCCC(=O)OCN(C(=O)[C@H]([C@H](CC)C)NC(=O)[C@H]1CCCC[NH+]1C)[C@@H](C(C)C)C[C@H](c1scc(n1)C(=O)N[C@H](C[C@@H](C(=O)[O-])C)Cc1ccccc1)OC(=O)C SEIXESXDPXDGRK-CAPJTEJHSA-N 80037 InChI=1S/C42H63N5O9S/c1-9-16-36(49)55-25-47(41(52)37(27(5)10-2)45-39(51)33-19-14-15-20-46(33)8)34(26(3)4)23-35(56-29(7)48)40-44-32(24-57-40)38(50)43-31(21-28(6)42(53)54)22-30-17-12-11-13-18-30/h11-13,17-18,24,26-28,31,33-35,37H,9-10,14-16,19-23,25H2,1-8H3,(H,43,50)(H,45,51)(H,53,54)/t27-,28-,31+,33+,34+,35+,37-/m0/s1 C15705 cpd11347 MNXM82600 Spinosyn H Spinosyn H C40H64NO10 718 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@H](O2)C)[NH+](C)C)[C@@H](C)C(=O)C2=C[C@@H]3[C@H]([C@@H]2CC(=O)O1)C=C[C@H]1[C@H]3C[C@@H](C1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)OC)OC IOCQRADVOJDJIS-SGFJDKLNSA-O 80038 InChI=1S/C40H63NO10/c1-9-25-11-10-12-33(51-35-16-15-32(41(5)6)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-37(44)39(46-8)38(45-7)23(4)48-40/h13-14,19,21-30,32-33,35,37-40,44H,9-12,15-18,20H2,1-8H3/p+1/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33+,35+,37-,38+,39+,40+/m1/s1 C15706 cpd11348 MNXM82602 Spinosyn J Spinosyn J C40H64NO10 718 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@H](O2)C)[NH+](C)C)[C@@H](C)C(=O)C2=C[C@@H]3[C@H]([C@@H]2CC(=O)O1)C=C[C@H]1[C@H]3C[C@@H](C1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC)O)OC IHGXGNJRCONUAC-WNTSOVQUSA-O 80039 InChI=1S/C40H63NO10/c1-9-25-11-10-12-33(51-35-16-15-32(41(5)6)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-39(46-8)37(44)38(45-7)23(4)48-40/h13-14,19,21-30,32-33,35,37-40,44H,9-12,15-18,20H2,1-8H3/p+1/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33+,35+,37-,38+,39-,40+/m1/s1 C15707 cpd11349 MNXM82603 Spinosyn K Spinosyn K C40H64NO10 718 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@H](O2)C)[NH+](C)C)[C@@H](C)C(=O)C2=C[C@@H]3[C@H]([C@@H]2CC(=O)O1)C=C[C@H]1[C@H]3C[C@@H](C1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC)OC)O JVXKZYLRDBNKCL-KXRJSVEISA-O 80040 InChI=1S/C40H63NO10/c1-9-25-11-10-12-33(51-35-16-15-32(41(5)6)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-39(46-8)38(45-7)37(44)23(4)48-40/h13-14,19,21-30,32-33,35,37-40,44H,9-12,15-18,20H2,1-8H3/p+1/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33+,35+,37+,38-,39-,40+/m1/s1 C15708 cpd11350 MNXM82604 Spinosyn P Spinosyn P C39H62NO10 704 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@H](O2)C)[NH+](C)C)[C@@H](C)C(=O)C2=C[C@@H]3[C@H]([C@@H]2CC(=O)O1)C=C[C@H]1[C@H]3C[C@@H](C1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC)O)O GWXUECNDJTYZFN-PNXRJMMDSA-O 80041 InChI=1S/C39H61NO10/c1-8-24-10-9-11-32(50-34-15-14-31(40(5)6)21(3)46-34)20(2)35(42)30-18-28-26(29(30)19-33(41)48-24)13-12-23-16-25(17-27(23)28)49-39-38(45-7)37(44)36(43)22(4)47-39/h12-13,18,20-29,31-32,34,36-39,43-44H,8-11,14-17,19H2,1-7H3/p+1/t20-,21-,22+,23-,24+,25-,26-,27-,28-,29+,31+,32+,34+,36+,37-,38-,39+/m1/s1 C15709 cpd11351 MNXM75075 Phoslactomycin B Phoslactomycin B C25H40NO8P 513 ModelSEED 0 1 0 null 0 -276.37 2.38626 null null null [NH3+]CCC([C@H](OP(=O)([O-])[O-])C[C@H](/C=C\C=C/C1CCCCC1)O)(/C=C/[C@@H]1OC(=O)C=C[C@@H]1CC)O GAIPQMSJLNWRGC-MZAVDHTQSA-M 80042 InChI=1S/C25H40NO8P/c1-2-20-12-13-24(28)33-22(20)14-15-25(29,16-17-26)23(34-35(30,31)32)18-21(27)11-7-6-10-19-8-4-3-5-9-19/h6-7,10-15,19-23,27,29H,2-5,8-9,16-18,26H2,1H3,(H2,30,31,32)/p-1/b10-6-,11-7-,15-14+/t20-,21-,22-,23+,25-/m0/s1 C15710 cpd11352 MNXM43287 Balhimycin Balhimycin C66H74Cl2N9O24 1446 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@@H](C)C(=O)[C@@](C2)(C)[NH3+])[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]([C@@H](c4ccc(O3)c(Cl)c4)O)NC(=O)[C@@H](CC(C)C)[NH2+]C)c3ccc(c(c3)c3c(O)cc(cc3[C@@H](NC2=O)C(=O)[O-])O)O)[C@@H]([C@H]([C@@H]1O)O)O WGNYATXHHZVWKP-QRTFSVDQSA-M 47250 InChI=1S/C66H75Cl2N9O25/c1-23(2)12-34(71-5)57(87)76-49-51(83)26-7-10-38(32(67)14-26)98-40-16-28-17-41(56(40)102-64-54(86)53(85)52(84)42(22-78)100-64)99-39-11-8-27(15-33(39)68)55(101-44-21-65(4,70)66(95,96)24(3)97-44)50-62(92)75-48(63(93)94)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(59(89)77-50)74-60(90)47(28)73-58(88)35(20-43(69)82)72-61(49)91/h6-11,13-19,23-24,34-35,42,44,46-55,64,71,78-81,83-86,95-96H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,91)(H,73,88)(H,74,90)(H,75,92)(H,76,87)(H,77,89)(H,93,94)/p-1/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53-,54+,55+,64-,65-/m0/s1 C15711 CPD-17525 cpd11353 MNXM61358 Melithiazole E Melithiazole E C20H26N2O4S2 422 ModelSEED 0 1 0 null 0 -11.03 2.93259 null null null CO[C@H]([C@H](/C(=C\C(=O)OC)/OC)C)/C=C/c1csc(n1)c1csc(n1)C(C)C LRTJMINIVSPVMX-ZVJWTWILSA-N 65716 InChI=1S/C20H26N2O4S2/c1-12(2)19-22-15(11-28-19)20-21-14(10-27-20)7-8-16(24-4)13(3)17(25-5)9-18(23)26-6/h7-13,16H,1-6H3/b8-7+,17-9+/t13-,16+/m1/s1 C15712 cpd11354 MNXM64833 Nodularin Nodularin C41H59N8O10 823 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CO[C@H]([C@H](/C=C(/C=C/[C@@H]1NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@@H](C)[C@@H](NC(=O)/C(=C/C)/N(C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)[O-])C)C(=O)[O-])\C)C)Cc1ccccc1 IXBQSRWSVIBXNC-HSKGSTCASA-M 80043 InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/p-1/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1 C15713 CPD-10366 cpd11355 MNXM62864 Myxochromide S1 Myxochromide S1 C38H54N6O8 722 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)N([C@H]1[C@@H](C)OC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(C)C)C)C BHYCLFCOZPICKT-CNDSVILGSA-N 80044 InChI=1S/C38H54N6O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(46)44(7)33-28(6)52-38(51)29(22-23-31(39)45)42-35(48)27(5)40-34(47)26(4)41-36(49)30(24-25(2)3)43-37(33)50/h8-21,25-30,33H,22-24H2,1-7H3,(H2,39,45)(H,40,47)(H,41,49)(H,42,48)(H,43,50)/b9-8+,11-10+,13-12+,15-14+,17-16+,19-18+,21-20+/t26-,27-,28+,29-,30-,33-/m0/s1 C15714 cpd11356 MNXM62865 Myxochromide S2 Myxochromide S2 C39H56N6O8 736 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)N([C@H]1[C@@H](C)OC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(C)C)C)C XDRGEWSCPMOTER-NDSCBTMZSA-N 80045 InChI=1S/C39H56N6O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(47)45(7)34-29(6)53-39(52)30(23-24-32(40)46)43-36(49)28(5)41-35(48)27(4)42-37(50)31(25-26(2)3)44-38(34)51/h9-22,26-31,34H,8,23-25H2,1-7H3,(H2,40,46)(H,41,48)(H,42,50)(H,43,49)(H,44,51)/b10-9+,12-11+,14-13+,16-15+,18-17+,20-19+,22-21+/t27-,28-,29+,30-,31-,34-/m0/s1 C15715 cpd11357 MNXM62866 Myxochromide S3 Myxochromide S3 C40H56N6O8 748 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)N([C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@@H]1C)CCC(=O)N)C)C OPTHDMYHZAOJMC-GHQGPCFMSA-N 80046 InChI=1S/C40H56N6O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(48)46(7)35-30(6)54-40(53)31(24-25-33(41)47)44-37(50)29(5)42-36(49)28(4)43-38(51)32(26-27(2)3)45-39(35)52/h8-23,27-32,35H,24-26H2,1-7H3,(H2,41,47)(H,42,49)(H,43,51)(H,44,50)(H,45,52)/b9-8+,11-10+,13-12+,15-14+,17-16+,19-18+,21-20+,23-22+/t28-,29-,30+,31-,32-,35-/m0/s1 C15716 cpd11358 MNXM51807 ECO 02301 ECO 02301 C70H109N2O20 1297 ModelSEED 1 1 0 null 0 -369.03 7.54213 null null null [NH3+]CCC[CH](C[CH](C/C=C/[CH](C[CH](C[CH](C[CH](C/C=C/[CH](C[CH](C[CH](CC(=O)[CH]([CH](O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)C/C=C/C=C/C=C/C=C/C=C/[CH]([CH]([CH]([CH](/C=C/CC/C=C/C=C/C=C/C=C/C(=O)NC1=C(O)CCC1=O)C)O)C)O)C)O)O)O)O)O)O)O)O)O NLVFTSADLUSKGV-TUEZCROESA-O 80047 InChI=1S/C70H108N2O20/c1-46(27-20-16-12-8-5-6-11-15-19-23-35-64(86)72-65-60(83)36-37-61(65)84)66(87)48(3)59(82)33-21-17-13-9-7-10-14-18-22-34-63(92-70-69(90)68(89)67(88)49(4)91-70)47(2)62(85)45-58(81)44-57(80)42-53(76)31-25-30-52(75)41-56(79)43-55(78)40-51(74)29-24-28-50(73)39-54(77)32-26-38-71/h5-11,13-15,17-25,27,29,31,33,35,46-59,63,66-70,73-83,87-90H,12,16,26,28,30,32,34,36-45,71H2,1-4H3,(H,72,86)/p+1/b8-5+,9-7+,11-6+,14-10+,17-13+,19-15+,22-18+,27-20+,29-24+,31-25+,33-21+,35-23+/t46?,47?,48?,49-,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,63?,66?,67-,68+,69+,70-/m0/s1 C15717 CPD-16932 cpd11359 MNXM79797 Pyoverdine I Pyoverdine I C55H83N17O22 1333 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CN(CCC[C@@H](C(=O)N[C@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCN(C=O)O)[C@H](O)C)[C@H](O)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]1CCN=c2n1c1cc(O)c(cc1cc2NC(=O)CCC(=O)[O-])O)CO)CCCNC(=[NH2+])N)CO)O CVWNSOHSMMCZJU-YYVBLSOISA-N 80048 InChI=1S/C55H83N17O22/c1-27(77)43-53(91)59-15-4-3-8-30(46(84)63-33(11-7-19-71(94)26-76)49(87)68-44(28(2)78)54(92)69-43)62-47(85)32(10-6-18-70(93)25-75)65-50(88)35(23-73)66-48(86)31(9-5-16-60-55(56)57)64-51(89)36(24-74)67-52(90)37-14-17-58-45-34(61-41(81)12-13-42(82)83)20-29-21-39(79)40(80)22-38(29)72(37)45/h20-22,25-28,30-33,35-37,43-44,73-74,77-80,93-94H,3-19,23-24H2,1-2H3,(H,59,91)(H,61,81)(H,62,85)(H,63,84)(H,64,89)(H,65,88)(H,66,86)(H,67,90)(H,68,87)(H,69,92)(H,82,83)(H4,56,57,60)/t27-,28-,30+,31+,32+,33+,35-,36-,37+,43+,44+/m1/s1 C15718 CPD-12096 cpd11360 MNXM47483 Coelichelin Coelichelin C21H40N7O11 566 ModelSEED 1 1 0 null 0 -348.57 4.22204 null null null O=CN(CCC[C@H](C(=O)N[C@H](C(=O)[O-])CCCN(C(=O)[C@@H]([C@H](O)C)NC(=O)[C@@H](CCCN(C=O)O)[NH3+])O)[NH3+])O ZPJLQAOTGYKOBJ-OVYGPGRDSA-O 80049;84724 InChI=1S/C21H39N7O11/c1-13(31)17(25-19(33)15(23)6-3-9-27(38)12-30)20(34)28(39)10-4-7-16(21(35)36)24-18(32)14(22)5-2-8-26(37)11-29/h11-17,31,37-39H,2-10,22-23H2,1H3,(H,24,32)(H,25,33)(H,35,36)/p+1/t13-,14-,15-,16+,17-/m1/s1 C15719 cpd11361 MNXM60723 Lyngbyatoxin Lyngbyatoxin C27H39N3O2 437 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]1NC(=O)[CH](C(C)C)N(c2c3c(C1)c[nH]c3c(cc2)C(CCC=C(C)C)(C=C)C)C KISDGNGREAJPQR-UHFFFAOYSA-N 80050 InChI=1S/C27H39N3O2/c1-8-27(6,13-9-10-17(2)3)21-11-12-22-23-19(15-28-24(21)23)14-20(16-31)29-26(32)25(18(4)5)30(22)7/h8,10-12,15,18,20,25,28,31H,1,9,13-14,16H2,2-7H3,(H,29,32) C15720 cpd11362 MNXM88075 Triostin A Triostin A C50H62N12O12S2 1086 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@@H]1NC(=O)[C@@H](COC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CSSC[C@H](N(C1=O)C)C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c1cnc3c(n1)cccc3)C(=O)N[C@H](C(=O)N2C)C)NC(=O)c1cnc2c(n1)cccc2 GULVULFEAVZHHC-IITWSDOJSA-N 80051 InChI=1S/C50H62N12O12S2/c1-25(2)39-49(71)73-21-35(57-41(63)33-19-51-29-15-11-13-17-31(29)55-33)43(65)53-28(6)46(68)60(8)38-24-76-75-23-37(47(69)61(39)9)59(7)45(67)27(5)54-44(66)36(22-74-50(72)40(26(3)4)62(10)48(38)70)58-42(64)34-20-52-30-16-12-14-18-32(30)56-34/h11-20,25-28,35-40H,21-24H2,1-10H3,(H,53,65)(H,54,66)(H,57,63)(H,58,64)/t27-,28-,35+,36+,37-,38-,39-,40-/m0/s1 C15721 CPD-18541 cpd11363 MNXM80493 Echinomycin Echinomycin C51H64N12O12S2 1100 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CS[CH]1SC[CH]2N(C)C(=O)[CH](C)NC(=O)[C@@H](COC(=O)[CH](N(C(=O)[CH]1N(C)C(=O)[CH](C)NC(=O)[C@@H](COC(=O)[CH](N(C2=O)C)C(C)C)NC(=O)c1cnc2c(n1)cccc2)C)C(C)C)NC(=O)c1cnc2c(n1)cccc2 AUJXLBOHYWTPFV-MXGHYKICSA-N 80052 InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/t27?,28?,35-,36-,37?,38?,39?,40?,51?/m1/s1 C15722 CPD-18530 cpd11364 MNXM64983 Nostocyclopeptide A1 Nostocyclopeptide A1 C37H56N8O9 756 ModelSEED 0 1 0 null 0 -198.05 5.26471 null null null CC[C@@H]([C@@H]1NC(=O)[C@@H](CCC(=O)N)NC(=O)CNC(=O)[C@@H](/N=C/[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC1=O)CO)C[C@H](C2)C)CC(C)C)Cc1ccc(cc1)O)C TZHROWIOAVYSMP-DOPKCXIESA-N 80053 InChI=1S/C37H56N8O9/c1-6-22(5)32-36(53)43-28(19-46)37(54)45-18-21(4)14-29(45)35(52)41-24(13-20(2)3)16-39-27(15-23-7-9-25(47)10-8-23)33(50)40-17-31(49)42-26(34(51)44-32)11-12-30(38)48/h7-10,16,20-22,24,26-29,32,46-47H,6,11-15,17-19H2,1-5H3,(H2,38,48)(H,40,50)(H,41,52)(H,42,49)(H,43,53)(H,44,51)/b39-16+/t21-,22-,24-,26+,27-,28-,29-,32-/m0/s1 C15723 CPD-10372 cpd11365 MNXM64984 Nostocyclopeptide A2 Nostocyclopeptide A2 C40H54N8O9 790 ModelSEED 0 1 0 null 0 -164.23 5.38733 null null null CC[C@@H]([C@@H]1NC(=O)[C@@H](CCC(=O)N)NC(=O)CNC(=O)[C@@H](/N=C/[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC1=O)CO)C[C@H](C2)C)Cc1ccccc1)Cc1ccc(cc1)O)C OYHPNVXZUBWKJE-ZYAMHZMNSA-N 80054 InChI=1S/C40H54N8O9/c1-4-24(3)35-39(56)46-31(22-49)40(57)48-21-23(2)16-32(48)38(55)44-27(17-25-8-6-5-7-9-25)19-42-30(18-26-10-12-28(50)13-11-26)36(53)43-20-34(52)45-29(37(54)47-35)14-15-33(41)51/h5-13,19,23-24,27,29-32,35,49-50H,4,14-18,20-22H2,1-3H3,(H2,41,51)(H,43,53)(H,44,55)(H,45,52)(H,46,56)(H,47,54)/b42-19+/t23-,24-,27-,29+,30-,31-,32-,35-/m0/s1 C15724 CPD-10373 cpd11366 MNXM64987 Nostocyclopeptide A3 Nostocyclopeptide A3 C41H56N8O9 804 ModelSEED 0 1 0 null 0 -165.86 5.42673 null null null OC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)N)NC(=O)CNC(=O)[C@@H](/N=C/[C@@H](NC(=O)[C@H]2N(C1=O)C[C@H](C2)C)Cc1ccc(cc1)C)Cc1ccc(cc1)O)[C@H](CC)C IFBHVTFUCLENGH-BRCHQKTHSA-N 80055 InChI=1S/C41H56N8O9/c1-5-25(4)36-40(57)47-32(22-50)41(58)49-21-24(3)16-33(49)39(56)45-28(17-26-8-6-23(2)7-9-26)19-43-31(18-27-10-12-29(51)13-11-27)37(54)44-20-35(53)46-30(38(55)48-36)14-15-34(42)52/h6-13,19,24-25,28,30-33,36,50-51H,5,14-18,20-22H2,1-4H3,(H2,42,52)(H,44,54)(H,45,56)(H,46,53)(H,47,57)(H,48,55)/b43-19+/t24-,25-,28-,30+,31-,32-,33-,36-/m0/s1 C15725 CPD-10374 cpd11367 MNXM89465 Zwittermicin A Zwittermicin A C13H30N6O8 398 ModelSEED 2 1 0 null 0 -296.9 2.34423 null null null OC[C@H]([C@H](C[C@@H]([C@@H]([C@@H]([C@H](C(=O)N[C@H](C(=O)N)CNC(=O)N)O)O)[NH3+])O)O)[NH3+] FYIPKJHNWFVEIR-FXQWNPMTSA-P 80056 InChI=1S/C13H28N6O8/c14-4(3-20)6(21)1-7(22)8(15)9(23)10(24)12(26)19-5(11(16)25)2-18-13(17)27/h4-10,20-24H,1-3,14-15H2,(H2,16,25)(H,19,26)(H3,17,18,27)/p+2/t4-,5+,6+,7+,8+,9+,10-/m1/s1 C15726 CPD-18237 cpd11368 MNXM113516 Thiocoraline Thiocoraline C48H56N10O12S6 1156 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSC[CH]1C(=O)SC[CH](NC(=O)c2nc3ccccc3cc2O)C(=O)NCC(=O)N([CH]2CSSC[CH](C(=O)N1C)N(C)C(=O)CNC(=O)[CH](CSC(=O)[CH](N(C2=O)C)CSC)NC(=O)c1nc2ccccc2cc1O)C UPGGKUQISSWRJJ-XLTUSUNSSA-N 69052 InChI=1S/C48H56N10O12S6/c1-55-31-23-75-76-24-32(46(68)58(4)34(22-72-6)48(70)74-19-29(41(63)49-17-37(55)61)53-43(65)39-35(59)15-25-11-7-9-13-27(25)51-39)56(2)38(62)18-50-42(64)30(20-73-47(69)33(21-71-5)57(3)45(31)67)54-44(66)40-36(60)16-26-12-8-10-14-28(26)52-40/h7-16,29-34,59-60H,17-24H2,1-6H3,(H,49,63)(H,50,64)(H,53,65)(H,54,66)/t29-,30-,31+,32+,33+,34+/m0/s1 C15727 CPD-18540 cpd11369 MNXM46311 Chivosazole A Chivosazole A C49H71NO12 865 ModelSEED 0 1 0 null 0 -133.47 6.15375 null null null CO[C@@H]1[C@@H](OC)[C@H](O[CH]2/C=C\C=C\c3coc(n3)[CH](C)[CH](OC)C[CH](O)/C=C/C=C/C=C\[CH]([CH](OC(=O)/C=C\C=C\C=C/C(=C/[CH]2C)/C)[CH]([CH](C[CH](O)C)O)C)C)O[C@@H]([C@H]1O)C OVMUGRSUGHRYEC-VJDNGFIESA-N 80057 InChI=1S/C49H71NO12/c1-31-21-15-11-14-18-26-43(54)62-45(35(5)40(53)28-34(4)51)32(2)22-16-12-13-17-24-39(52)29-42(56-8)36(6)48-50-38(30-59-48)23-19-20-25-41(33(3)27-31)61-49-47(58-10)46(57-9)44(55)37(7)60-49/h11-27,30,32-37,39-42,44-47,49,51-53,55H,28-29H2,1-10H3/b13-12+,14-11+,21-15-,22-16-,23-19+,24-17+,25-20-,26-18-,31-27+/t32?,33?,34?,35?,36?,37-,39?,40?,41?,42?,44-,45?,46+,47-,49+/m1/s1 C15728 cpd11370 MNXM46312 Chivosazole B Chivosazole B C48H69NO12 851 ModelSEED 0 1 0 null 0 -148.12 6.05149 null null null CO[C@@H]1[C@@H](OC)[C@H](O[CH]2/C=C\C=C\c3coc(n3)[CH](C)[CH](O)C[CH](O)/C=C/C=C/C=C\[CH]([CH](OC(=O)/C=C\C=C\C=C/C(=C/[CH]2C)/C)[CH]([CH](C[CH](O)C)O)C)C)O[C@@H]([C@H]1O)C FWDYAUGDLMQNBQ-XZXGPIRGSA-N 80058 InChI=1S/C48H69NO12/c1-30-20-14-10-13-17-25-42(54)61-44(34(5)39(52)27-33(4)50)31(2)21-15-11-12-16-23-38(51)28-40(53)35(6)47-49-37(29-58-47)22-18-19-24-41(32(3)26-30)60-48-46(57-9)45(56-8)43(55)36(7)59-48/h10-26,29,31-36,38-41,43-46,48,50-53,55H,27-28H2,1-9H3/b12-11+,13-10+,20-14-,21-15-,22-18+,23-16+,24-19-,25-17-,30-26+/t31?,32?,33?,34?,35?,36-,38?,39?,40?,41?,43-,44?,45+,46-,48+/m1/s1 C15729 cpd11371 MNXM46313 Chivosazole C Chivosazole C C47H67NO12 837 ModelSEED 0 1 0 null 0 -162.77 5.98004 null null null CO[CH]1C[CH](O)/C=C/C=C/C=C\[CH](C)[CH](OC(=O)/C=C\C=C\C=C/C(=C/[CH]([CH](/C=C\C=C\c2nc([CH]1C)oc2)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O)C)/C)[CH]([CH](C[CH](O)C)O)C OTUVKXUFJAKVNU-VWWXXOFZSA-N 80059 InChI=1S/C47H67NO12/c1-29-19-13-9-12-16-24-41(52)60-45(33(5)38(51)26-32(4)49)30(2)20-14-10-11-15-22-37(50)27-40(56-8)34(6)46-48-36(28-57-46)21-17-18-23-39(31(3)25-29)59-47-44(55)43(54)42(53)35(7)58-47/h9-25,28,30-35,37-40,42-45,47,49-51,53-55H,26-27H2,1-8H3/b11-10+,12-9+,19-13-,20-14-,21-17+,22-15+,23-18-,24-16-,29-25+/t30?,31?,32?,33?,34?,35-,37?,38?,39?,40?,42-,43+,44-,45?,47+/m1/s1 C15730 cpd11372 MNXM46314 Chivosazole D Chivosazole D C47H67NO12 837 ModelSEED 0 1 0 null 0 -162.77 5.98004 null null null CO[C@@H]1[C@@H](O)[C@H](O[CH]2/C=C\C=C\c3coc(n3)[CH](C)[CH](O)C[CH](O)/C=C/C=C/C=C\[CH]([CH](OC(=O)/C=C\C=C\C=C/C(=C/[CH]2C)/C)[CH]([CH](C[CH](O)C)O)C)C)O[C@@H]([C@H]1O)C HWGRMPUVMIHVLL-ZGHACMAFSA-N 80060 InChI=1S/C47H67NO12/c1-29-19-13-9-12-16-24-41(53)60-44(33(5)38(51)26-32(4)49)30(2)20-14-10-11-15-22-37(50)27-39(52)34(6)46-48-36(28-57-46)21-17-18-23-40(31(3)25-29)59-47-43(55)45(56-8)42(54)35(7)58-47/h9-25,28,30-35,37-40,42-45,47,49-52,54-55H,26-27H2,1-8H3/b11-10+,12-9+,19-13-,20-14-,21-17+,22-15+,23-18-,24-16-,29-25+/t30?,31?,32?,33?,34?,35-,37?,38?,39?,40?,42-,43-,44?,45+,47+/m1/s1 C15731 cpd11373 MNXM46315 Chivosazole E Chivosazole E C46H65NO12 823 ModelSEED 0 1 0 null 0 -177.42 5.94051 null null null C[CH](C[CH]([CH]([CH]1OC(=O)/C=C\C=C\C=C/C(=C/[CH](C)[CH](/C=C\C=C\c2nc([CH]([CH](C[CH](/C=C/C=C/C=C\[CH]1C)O)O)C)oc2)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O)/C)C)O)O UMUMBLZPRQHELQ-JMZWMVLASA-N 80061 InChI=1S/C46H65NO12/c1-28-18-12-8-11-15-23-40(52)59-44(32(5)37(50)25-31(4)48)29(2)19-13-9-10-14-21-36(49)26-38(51)33(6)45-47-35(27-56-45)20-16-17-22-39(30(3)24-28)58-46-43(55)42(54)41(53)34(7)57-46/h8-24,27,29-34,36-39,41-44,46,48-51,53-55H,25-26H2,1-7H3/b10-9+,11-8+,18-12-,19-13-,20-16+,21-14+,22-17-,23-15-,28-24+/t29?,30?,31?,32?,33?,34-,36?,37?,38?,39?,41-,42+,43-,44?,46+/m1/s1 C15732 cpd11374 MNXM46316 Chivosazole F Chivosazole F C41H57NO8 691 ModelSEED 0 1 0 null 0 -40.52 5.58198 null null null CO[CH]1C[CH](O)/C=C/C=C/C=C\[CH](C)[CH](OC(=O)/C=C\C=C\C=C/C(=C/[CH]([CH](/C=C\C=C\c2nc([CH]1C)oc2)O)C)/C)[CH]([CH](C[CH](O)C)O)C ATQKOUYCGKRYRF-GDDXYXLTSA-N 80062 InChI=1S/C41H57NO8/c1-28-18-12-8-11-15-23-39(47)50-40(32(5)37(46)25-31(4)43)29(2)19-13-9-10-14-21-35(44)26-38(48-7)33(6)41-42-34(27-49-41)20-16-17-22-36(45)30(3)24-28/h8-24,27,29-33,35-38,40,43-46H,25-26H2,1-7H3/b10-9+,11-8+,18-12-,19-13-,20-16+,21-14+,22-17-,23-15-,28-24+ C15733 cpd11375 MNXM68939 Patellamide A Patellamide A C35H50N8O6S2 742 ModelSEED 0 1 0 null 0 -75.03 5.08981 null null null CC[C@@H]([C@@H]1NC(=O)c2csc(n2)[C@H](NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H](NC(=O)c2nc([C@H](NC(=O)[C@H]3N=C1OC3)C(C)C)sc2)[C@H](CC)C)C(C)C)C ZGJIVWQOEHQWLW-SWTUTNCKSA-N 80063 InChI=1S/C35H50N8O6S2/c1-10-17(7)25-32-36-20(12-48-32)28(44)39-23(15(3)4)34-37-22(14-50-34)30(46)42-26(18(8)11-2)33-43-27(19(9)49-33)31(47)40-24(16(5)6)35-38-21(13-51-35)29(45)41-25/h13-20,23-27H,10-12H2,1-9H3,(H,39,44)(H,40,47)(H,41,45)(H,42,46)/t17-,18-,19+,20-,23+,24+,25-,26-,27-/m0/s1 C15734 cpd11376 MNXM68941 Patellamide C Patellamide C C37H46N8O6S2 762 ModelSEED 0 1 0 null 0 -44.63 5.07328 null null null CC[C@@H]([C@@H]1NC(=O)c2csc(n2)[C@@H](C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H](NC(=O)c2nc([C@H](NC(=O)[C@H]3N=C1O[C@@H]3C)Cc1ccccc1)sc2)C(C)C)C CFXBLGFMQUFLKS-FUEDQDKVSA-N 80064 InChI=1S/C37H46N8O6S2/c1-8-18(4)27-35-45-29(21(7)51-35)33(49)39-23(14-22-12-10-9-11-13-22)37-41-25(16-53-37)30(46)42-26(17(2)3)34-44-28(20(6)50-34)32(48)38-19(5)36-40-24(15-52-36)31(47)43-27/h9-13,15-21,23,26-29H,8,14H2,1-7H3,(H,38,48)(H,39,49)(H,42,46)(H,43,47)/t18-,19+,20+,21+,23+,26-,27-,28-,29-/m0/s1 C15735 cpd11377 MNXM68940 Patellamide B Patellamide B C38H48N8O6S2 776 ModelSEED 0 1 0 null 0 -43.01 5.07707 null null null CC[C@@H]([C@@H]1NC(=O)c2csc(n2)[C@@H](C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H](NC(=O)c2nc([C@H](NC(=O)[C@H]3N=C1O[C@@H]3C)Cc1ccccc1)sc2)CC(C)C)C FDAPKNJHIHKHDM-XGKKPBRYSA-N 80065 InChI=1S/C38H48N8O6S2/c1-8-19(4)28-36-46-30(22(7)52-36)34(50)41-25(15-23-12-10-9-11-13-23)38-43-26(17-54-38)31(47)40-24(14-18(2)3)35-45-29(21(6)51-35)33(49)39-20(5)37-42-27(16-53-37)32(48)44-28/h9-13,16-22,24-25,28-30H,8,14-15H2,1-7H3,(H,39,49)(H,40,47)(H,41,50)(H,44,48)/t19-,20+,21+,22+,24-,25+,28-,29-,30-/m0/s1 C15736 cpd11378 MNXM68942 Patellamide D Patellamide D C38H48N8O6S2 776 ModelSEED 0 1 0 null 0 -43.01 5.07707 null null null CC[C@@H]([C@@H]1NC(=O)c2csc(n2)[C@@H](C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H](NC(=O)c2nc([C@H](NC(=O)[C@H]3N=C1O[C@@H]3C)Cc1ccccc1)sc2)[C@H](CC)C)C HZUISCIYFHWTKA-WLCQTKGUSA-N 80066 InChI=1S/C38H48N8O6S2/c1-8-18(3)27-35-45-29(21(6)51-35)33(49)39-20(5)37-41-25(16-53-37)31(47)43-28(19(4)9-2)36-46-30(22(7)52-36)34(50)40-24(15-23-13-11-10-12-14-23)38-42-26(17-54-38)32(48)44-27/h10-14,16-22,24,27-30H,8-9,15H2,1-7H3,(H,39,49)(H,40,50)(H,43,47)(H,44,48)/t18-,19-,20+,21+,22+,24+,27-,28-,29-,30-/m0/s1 C15737 cpd11379 MNXM42786 Ascidiacyclamide Ascidiacyclamide C36H52N8O6S2 756 ModelSEED 0 1 0 null 0 -77.02 5.13784 null null null CC[C@@H]([C@@H]1NC(=O)c2csc(n2)[C@H](NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H](NC(=O)c2nc([C@H](NC(=O)[C@H]3N=C1O[C@@H]3C)C(C)C)sc2)[C@H](CC)C)C(C)C)C QBRRPBPLIGDANJ-AXCFFLBZSA-N 80067 InChI=1S/C36H52N8O6S2/c1-11-17(7)25-33-43-27(19(9)49-33)31(47)39-24(16(5)6)36-38-22(14-52-36)30(46)42-26(18(8)12-2)34-44-28(20(10)50-34)32(48)40-23(15(3)4)35-37-21(13-51-35)29(45)41-25/h13-20,23-28H,11-12H2,1-10H3,(H,39,47)(H,40,48)(H,41,45)(H,42,46)/t17-,18-,19+,20+,23+,24+,25-,26-,27-,28-/m0/s1 C15738 cpd11380 MNXM89071 Westiellamide Westiellamide C27H42N6O6 546 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC([C@@H]1NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H](NC(=O)[C@H]2N=C([C@@H](NC(=O)[C@H]3N=C1O[C@@H]3C)C(C)C)O[C@@H]2C)C(C)C)C MIDTUAMKJJDHAR-YAWPOEEYSA-N 80068 InChI=1S/C27H42N6O6/c1-10(2)16-25-31-20(13(7)37-25)23(35)29-18(12(5)6)27-33-21(15(9)39-27)24(36)30-17(11(3)4)26-32-19(14(8)38-26)22(34)28-16/h10-21H,1-9H3,(H,28,34)(H,29,35)(H,30,36)/t13-,14-,15-,16+,17+,18+,19+,20+,21+/m1/s1 C15739 CPD-10405 cpd11381 MNXM52099 Enniatin B Enniatin B C33H57N3O9 639 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC([C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@@H](N(C(=O)[C@H](OC(=O)[C@@H](N(C1=O)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C MIZMDSVSLSIMSC-VYLWARHZSA-N 64649 InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3/t22-,23-,24-,25+,26+,27+/m0/s1 C15740 cpd11382 MNXM61933 Methylsulfomycin I Methylsulfomycin I C55H54N16O16S2 1258 ModelSEED 0 1 0 null 0 -175.86 10.8559 null null null C/C=C/1\NC(=O)c2csc(n2)[CH](OC)NC(=O)c2nc(oc2C)/C(=C/[CH](O)C)/NC(=O)[CH](NC(=O)c2nc(c3c(c4nc(C(=C)NC(=O)C(=C)NC(=O)c5nc1oc5C)oc4C)nc(cc3)C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)sc2)[CH](O)C AGPXPIZWMMLJPG-CBZXLTCLSA-N 80069 InChI=1S/C55H54N16O16S2/c1-13-30-51-69-37(27(10)86-51)48(82)60-23(6)43(77)61-24(7)50-68-36(26(9)85-50)39-29(14-15-31(62-39)44(78)59-22(5)42(76)58-21(4)41(75)57-20(3)40(56)74)54-65-34(17-88-54)46(80)67-35(25(8)73)47(81)64-32(16-19(2)72)52-70-38(28(11)87-52)49(83)71-53(84-12)55-66-33(18-89-55)45(79)63-30/h13-19,25,35,53,72-73H,3-7H2,1-2,8-12H3,(H2,56,74)(H,57,75)(H,58,76)(H,59,78)(H,60,82)(H,61,77)(H,63,79)(H,64,81)(H,67,80)(H,71,83)/b30-13-,32-16- C15741 cpd11383 MNXM47974 Cyanopeptolin A Cyanopeptolin A C46H72N10O12 956 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCC(=O)N[CH](C(=O)N[CH]1[CH](C)OC(=O)[CH](NC(=O)[CH](Cc2ccccc2)N(C)C(=O)[CH](N2C(=O)[CH](NC(=O)[CH](NC1=O)CCCNC(=[NH2+])N)CC[CH]2O)CC(C)C)C(C)C)CC(=O)[O-] XKZZUWLVOGBTLH-UHFFFAOYSA-N 80070 InChI=1S/C46H72N10O12/c1-8-9-11-18-34(57)50-31(24-36(59)60)40(62)54-38-27(6)68-45(67)37(26(4)5)53-41(63)32(23-28-15-12-10-13-16-28)55(7)44(66)33(22-25(2)3)56-35(58)20-19-30(43(56)65)52-39(61)29(51-42(38)64)17-14-21-49-46(47)48/h10,12-13,15-16,25-27,29-33,35,37-38,58H,8-9,11,14,17-24H2,1-7H3,(H,50,57)(H,51,64)(H,52,61)(H,53,63)(H,54,62)(H,59,60)(H4,47,48,49) C15742 cpd11384 MNXM47975 Cyanopeptolin S Cyanopeptolin S C40H63N9O14S 925 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH]([CH]1NC(=O)[CH](Cc2ccccc2)N(C)C(=O)[CH]([CH](CC)C)N2[CH](O)CC[CH](C2=O)NC(=O)[CH](NC(=O)[CH]([CH](OC1=O)C)NC(=O)[CH](COS(=O)(=O)[O-])O)CCCNC(=[NH2+])N)C LQLBUPVHKUILGJ-UHFFFAOYSA-N 80071 InChI=1S/C40H63N9O14S/c1-7-21(3)30-39(58)63-23(5)31(47-35(54)28(50)20-62-64(59,60)61)36(55)44-25(15-12-18-43-40(41)42)33(52)45-26-16-17-29(51)49(37(26)56)32(22(4)8-2)38(57)48(6)27(34(53)46-30)19-24-13-10-9-11-14-24/h9-11,13-14,21-23,25-32,50-51H,7-8,12,15-20H2,1-6H3,(H,44,55)(H,45,52)(H,46,53)(H,47,54)(H4,41,42,43)(H,59,60,61) C15743 cpd11385 MNXM40379 Aeruginopeptin 95A Aeruginopeptin 95A C56H75N9O17 1145 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@@H]([C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@H](O)C)N2[C@H](O)CC[C@@H](C2=O)NC(=O)[C@@H](NC(=O)[C@H]([C@H](OC1=O)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](Cc1ccc(cc1)O)O)CCC(=O)N)Cc1ccc(cc1)O)C BIEZHRIRLVWXFT-FDAUJORUSA-N 80072 InChI=1S/C56H75N9O17/c1-7-28(2)44-56(81)82-31(5)46(63-48(73)37(21-23-42(57)71)58-52(77)45(29(3)66)62-51(76)41(70)27-34-15-19-36(69)20-16-34)53(78)60-39(25-33-13-17-35(68)18-14-33)49(74)59-38-22-24-43(72)65(54(38)79)47(30(4)67)55(80)64(6)40(50(75)61-44)26-32-11-9-8-10-12-32/h8-20,28-31,37-41,43-47,66-70,72H,7,21-27H2,1-6H3,(H2,57,71)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,73)/t28-,29+,30+,31+,37-,38-,39-,40-,41+,43+,44-,45-,46-,47-/m0/s1 C15744 CPD-10382 cpd11386 MNXM40380 Aeruginopeptin 95B Aeruginopeptin 95B C56H79N9O17 1149 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH]([CH]1NC(=O)[CH](Cc2ccccc2)N(C)C(=O)[CH]([CH](O)C)N2[CH](O)CC[CH](C2=O)NC(=O)[CH](NC(=O)[CH]([CH](OC1=O)C)NC(=O)[CH](NC(=O)[CH]([CH](O)C)NC(=O)[CH](Cc1ccc(cc1)O)O)CCC(=O)N)C[CH]1CC[CH](C=C1)O)C TUPDMLYCDOSVAR-UHFFFAOYSA-N 80073 InChI=1S/C56H79N9O17/c1-7-28(2)44-56(81)82-31(5)46(63-48(73)37(21-23-42(57)71)58-52(77)45(29(3)66)62-51(76)41(70)27-34-15-19-36(69)20-16-34)53(78)60-39(25-33-13-17-35(68)18-14-33)49(74)59-38-22-24-43(72)65(54(38)79)47(30(4)67)55(80)64(6)40(50(75)61-44)26-32-11-9-8-10-12-32/h8-13,15-17,19-20,28-31,33,35,37-41,43-47,66-70,72H,7,14,18,21-27H2,1-6H3,(H2,57,71)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,73) C15745 CPD-10381 cpd11387 MNXM40374 Aeruginopeptin 228A Aeruginopeptin 228A C52H68N8O15 1044 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@@H]([C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@H](O)C)N2[C@H](O)CC[C@@H](C2=O)NC(=O)[C@@H](NC(=O)[C@H]([C@H](OC1=O)C)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(cc1)O)O)CCC(=O)N)Cc1ccc(cc1)O)C UXBXSFBQJFREKB-ARBIPWNZSA-N 80074 InChI=1S/C52H68N8O15/c1-6-27(2)42-52(74)75-29(4)43(58-45(67)35(20-22-40(53)65)54-48(70)39(64)26-32-14-18-34(63)19-15-32)49(71)56-37(24-31-12-16-33(62)17-13-31)46(68)55-36-21-23-41(66)60(50(36)72)44(28(3)61)51(73)59(5)38(47(69)57-42)25-30-10-8-7-9-11-30/h7-19,27-29,35-39,41-44,61-64,66H,6,20-26H2,1-5H3,(H2,53,65)(H,54,70)(H,55,68)(H,56,71)(H,57,69)(H,58,67)/t27-,28+,29+,35-,36-,37-,38-,39+,41+,42-,43-,44-/m0/s1 C15746 CPD-10384 cpd11388 MNXM40375 Aeruginopeptin 228B Aeruginopeptin 228B C52H72N8O15 1048 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH]([CH]1NC(=O)[CH](Cc2ccccc2)N(C)C(=O)[CH]([CH](O)C)N2[CH](O)CC[CH](C2=O)NC(=O)[CH](NC(=O)[CH]([CH](OC1=O)C)NC(=O)[CH](NC(=O)[CH](Cc1ccc(cc1)O)O)CCC(=O)N)C[CH]1CC[CH](C=C1)O)C NPFMRWVLZMWWHA-UHFFFAOYSA-N 80075 InChI=1S/C52H72N8O15/c1-6-27(2)42-52(74)75-29(4)43(58-45(67)35(20-22-40(53)65)54-48(70)39(64)26-32-14-18-34(63)19-15-32)49(71)56-37(24-31-12-16-33(62)17-13-31)46(68)55-36-21-23-41(66)60(50(36)72)44(28(3)61)51(73)59(5)38(47(69)57-42)25-30-10-8-7-9-11-30/h7-12,14-16,18-19,27-29,31,33,35-39,41-44,61-64,66H,6,13,17,20-26H2,1-5H3,(H2,53,65)(H,54,70)(H,55,68)(H,56,71)(H,57,69)(H,58,67) C15747 CPD-10383 cpd11389 MNXM40376 Microcystilide A Microcystilide A C54H72N8O15 1072 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@@H]([C@@H]1NC(=O)[C@H](Cc2ccc(cc2)O)N(C)C(=O)[C@H](CC(C)C)N2[C@H](O)CC[C@@H](C2=O)NC(=O)[C@@H](NC(=O)[C@H]([C@H](OC1=O)C)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(cc1)O)O)CCC(=O)N)Cc1ccc(cc1)O)C GZJSMNOPCVUYFU-VWEGKJGISA-N 80076 InChI=1S/C54H72N8O15/c1-7-29(4)45-54(76)77-30(5)46(60-47(69)37(20-22-43(55)67)56-50(72)42(66)27-33-12-18-36(65)19-13-33)51(73)58-39(25-31-8-14-34(63)15-9-31)48(70)57-38-21-23-44(68)62(52(38)74)41(24-28(2)3)53(75)61(6)40(49(71)59-45)26-32-10-16-35(64)17-11-32/h8-19,28-30,37-42,44-46,63-66,68H,7,20-27H2,1-6H3,(H2,55,67)(H,56,72)(H,57,70)(H,58,73)(H,59,71)(H,60,69)/t29-,30+,37-,38-,39-,40-,41-,42+,44+,45-,46-/m0/s1 C15748 CPD-10387 cpd11390 MNXM40377 Aeruginopeptin 917S-B Aeruginopeptin 917S-B C54H76N8O15 1076 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH]([CH]1NC(=O)[CH](Cc2ccc(cc2)O)N(C)C(=O)[CH](CC(C)C)N2[CH](O)CC[CH](C2=O)NC(=O)[CH](NC(=O)[CH]([CH](OC1=O)C)NC(=O)[CH](NC(=O)[CH](Cc1ccc(cc1)O)O)CCC(=O)N)C[CH]1CC[CH](C=C1)O)C OZABBUPKYTXOSK-UHFFFAOYSA-N 80077 InChI=1S/C54H76N8O15/c1-7-29(4)45-54(76)77-30(5)46(60-47(69)37(20-22-43(55)67)56-50(72)42(66)27-33-12-18-36(65)19-13-33)51(73)58-39(25-31-8-14-34(63)15-9-31)48(70)57-38-21-23-44(68)62(52(38)74)41(24-28(2)3)53(75)61(6)40(49(71)59-45)26-32-10-16-35(64)17-11-32/h8,10-14,16-19,28-31,34,37-42,44-46,63-66,68H,7,9,15,20-27H2,1-6H3,(H2,55,67)(H,56,72)(H,57,70)(H,58,73)(H,59,71)(H,60,69) C15749 CPD-10385 cpd11391 MNXM40378 Aeruginopeptin 917S-C Aeruginopeptin 917S-C C51H74N8O14 1022 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@@H]([C@@H]1NC(=O)[C@H](Cc2ccc(cc2)O)N(C)C(=O)[C@H](CC(C)C)N2[C@H](O)CC[C@@H](C2=O)NC(=O)[C@@H](NC(=O)[C@H]([C@H](OC1=O)C)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(cc1)O)O)CCC(=O)N)CC(C)C)C ZRKGXBXTXWRIOY-UZWCTBGLSA-N 80078 InChI=1S/C51H74N8O14/c1-9-28(6)42-51(72)73-29(7)43(57-44(65)34(18-20-40(52)63)53-47(68)39(62)25-31-12-16-33(61)17-13-31)48(69)55-36(22-26(2)3)45(66)54-35-19-21-41(64)59(49(35)70)38(23-27(4)5)50(71)58(8)37(46(67)56-42)24-30-10-14-32(60)15-11-30/h10-17,26-29,34-39,41-43,60-62,64H,9,18-25H2,1-8H3,(H2,52,63)(H,53,68)(H,54,66)(H,55,69)(H,56,67)(H,57,65)/t28-,29+,34-,35-,36-,37-,38-,39+,41+,42-,43-/m0/s1 C15750 CPD-10386 cpd11392 MNXM82567 Spicamycin Spicamycin C30H51N7O7 621 ModelSEED 0 1 0 null 0 -129.95 3.77154 null null null OC[CH]([CH]1O[CH](Nc2ncnc3c2[nH]cn3)[CH]([CH]([CH]1NC(=O)CNC(=O)CCCCCCCCCCCCC(C)C)O)O)O YBZRLMLGUBIIDN-UHFFFAOYSA-N 80079 InChI=1S/C30H51N7O7/c1-19(2)13-11-9-7-5-3-4-6-8-10-12-14-21(40)31-15-22(41)36-23-25(42)26(43)30(44-27(23)20(39)16-38)37-29-24-28(33-17-32-24)34-18-35-29/h17-20,23,25-27,30,38-39,42-43H,3-16H2,1-2H3,(H,31,40)(H,36,41)(H2,32,33,34,35,37) C15751 cpd11393 MNXM60101 Lienomycin Lienomycin C67H108NO18 1214 ModelSEED 1 1 0 null 0 -333.38 6.30917 null null null [NH3+]CCC[CH](C/C=C/[CH](C/C=C/[CH]1C[CH](O)C[CH](O)C[CH](O)C/C=C/[CH](O)C[CH](O)C[CH](O)CC(=O)[CH](C)[CH](C/C=C(\CC/C=C/[CH]([CH]([CH]([CH](/C=C/C=C/C=C/C=C/C=C/CCC(=O)O1)C)O)C)O)/CCC=C)O[CH]1O[CH](C)[CH]([CH]([CH]1O)O)O)O)O YUGKVAOWNQMSPU-UAGSSESZSA-O 80080 InChI=1S/C67H107NO18/c1-6-7-25-49-26-18-19-34-59(77)47(4)63(80)45(2)24-16-14-12-10-8-9-11-13-15-17-35-62(79)85-58(33-22-29-50(69)27-20-28-51(70)32-23-38-68)43-56(75)41-54(73)39-52(71)30-21-31-53(72)40-55(74)42-57(76)44-60(78)46(3)61(37-36-49)86-67-66(83)65(82)64(81)48(5)84-67/h6,8-16,19-22,24,27,31,33-34,36,45-48,50-59,61,63-67,69-77,80-83H,1,7,17-18,23,25-26,28-30,32,35,37-44,68H2,2-5H3/p+1/b10-8+,11-9+,14-12+,15-13+,24-16+,27-20+,31-21+,33-22+,34-19+,49-36- C15752 cpd11394 MNXM50739 Dihydroalbocycline Dihydroalbocycline C18H30O4 310 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@H]1/C=C/[C@@](C)(O)CCC(=O)O[C@@H]([C@H](CC/C=C/1\C)C)C XIHUXEHAQPSMTF-SIMDOIPESA-N 80081 InChI=1S/C18H30O4/c1-13-7-6-8-14(2)16(21-5)9-11-18(4,20)12-10-17(19)22-15(13)3/h8-9,11,13,15-16,20H,6-7,10,12H2,1-5H3/b11-9+,14-8+/t13-,15+,16-,18+/m0/s1 C15753 cpd11395 MNXM81881 Septacidin Septacidin C30H51N7O7 621 ModelSEED 0 1 0 null 0 -129.95 3.77154 null null null OC[CH]([C@@H]1O[C@H](Nc2ncnc3c2[nH]cn3)[C@H]([C@@H]([C@H]1NC(=O)CNC(=O)CCCCCCCCCCCCC(C)C)O)O)O YBZRLMLGUBIIDN-CGWIKHJNSA-N 80082 InChI=1S/C30H51N7O7/c1-19(2)13-11-9-7-5-3-4-6-8-10-12-14-21(40)31-15-22(41)36-23-25(42)26(43)30(44-27(23)20(39)16-38)37-29-24-28(33-17-32-24)34-18-35-29/h17-20,23,25-27,30,38-39,42-43H,3-16H2,1-2H3,(H,31,40)(H,36,41)(H2,32,33,34,35,37)/t20?,23-,25-,26+,27+,30+/m1/s1 C15754 cpd11396 MNXM50806 Dihydropicromycin Dihydropicromycin C28H50NO8 528 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[CH]1OC(=O)[CH](C)C(=O)[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)[NH+](C)C)[CH](C[CH](C(=O)CCC1(C)O)C)C PZIAAMUMLHGAFI-UHFFFAOYSA-O 80083 InChI=1S/C28H49NO8/c1-10-22-28(7,34)12-11-21(30)15(2)13-16(3)25(18(5)23(31)19(6)26(33)36-22)37-27-24(32)20(29(8)9)14-17(4)35-27/h15-20,22,24-25,27,32,34H,10-14H2,1-9H3/p+1 C15755 cpd11397 MNXM42253 Antibiotic TA Antibiotic TA C35H61NO8 623 ModelSEED 0 1 0 null 0 -191.09 2.29756 null null null COC/C/1=C\C=C\[CH](CC)CCCC(=O)CCCC[CH](C)C[CH](C(=O)O[CH](C(=O)NC[CH](C[CH]([CH](CC1)O)O)O)CCC)C VQWNGCSUNKJFLW-ACPVBGRSSA-N 80084 InChI=1S/C35H61NO8/c1-6-12-33-34(41)36-23-30(38)22-32(40)31(39)20-19-28(24-43-5)16-10-14-27(7-2)15-11-18-29(37)17-9-8-13-25(3)21-26(4)35(42)44-33/h10,14,16,25-27,30-33,38-40H,6-9,11-13,15,17-24H2,1-5H3,(H,36,41)/b14-10+,28-16- C15756 cpd11398 MNXM52100 Enniatin D Enniatin D C34H59N3O9 653 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(C[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C PKDCQKBQAKLZBD-SCUYQTRWSA-N 64650 InChI=1S/C34H59N3O9/c1-17(2)16-23-32(41)44-27(21(9)10)30(39)36(14)25(19(5)6)34(43)46-28(22(11)12)31(40)37(15)24(18(3)4)33(42)45-26(20(7)8)29(38)35(23)13/h17-28H,16H2,1-15H3/t23-,24-,25-,26+,27+,28+/m0/s1 C15757 cpd11399 MNXM59719 Lankacidin C Lankacidin C C25H33NO7 459 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1/C=C/C(=C/[C@@H](NC(=O)C(=O)C)[C@]2(C)C(=O)O[C@H](C[C@@H](/C=C/C(=C/C1)/C)O)[C@H](C2=O)C)/C ATDILMLBOZKFGI-JUTMVFGESA-N 80085 InChI=1S/C25H33NO7/c1-14-6-9-18(28)10-8-15(2)12-21(26-23(31)17(4)27)25(5)22(30)16(3)20(33-24(25)32)13-19(29)11-7-14/h6-8,10-12,16,18-21,28-29H,9,13H2,1-5H3,(H,26,31)/b10-8+,11-7+,14-6+,15-12+/t16-,18+,19-,20-,21-,25+/m1/s1 C15758 cpd11400 MNXM55957 Hedamycin Hedamycin C41H52N2O11 748 ModelSEED 2 1 0 null 0 -216.26 7.77602 null null null C[NH+]([CH]1C[CH](O[CH]([CH]1O)C)c1cc([CH]2O[CH](C)[CH](C(C2)(C)[NH+](C)C)O)c(c2c1C(=O)c1cc(C)c3c(c1C2=O)oc(cc3=O)C1(C)O[CH]1[CH]1O[CH]1C)O)C RZOFHOWMWMTHDX-KCOMYAKUSA-O 43005 InChI=1S/C41H50N2O11/c1-16-11-22-30(37-28(16)24(44)14-27(53-37)41(6)39(54-41)36-18(3)52-36)35(48)31-29(34(22)47)20(25-13-23(42(7)8)32(45)17(2)50-25)12-21(33(31)46)26-15-40(5,43(9)10)38(49)19(4)51-26/h11-12,14,17-19,23,25-26,32,36,38-39,45-46,49H,13,15H2,1-10H3/p+1/t17-,18+,19+,23-,25-,26-,32-,36-,38-,39+,40+,41+/m1/s1 C15759 cpd11401 MNXM73019 Pederin Pederin C25H45NO9 503 ModelSEED 0 1 0 null 0 -208.05 3.76762 null null null COC[C@H](C[C@H]1O[C@@H](C[C@H](C1(C)C)O)[C@@H](NC(=O)[C@H]([C@@]1(OC)CC(=C)[C@H]([C@H](O1)C)C)O)OC)OC ZNEZZONMADKYTB-VRCUBXEUSA-N 78591 InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1 C15760 cpd11402 MNXM47561 Concanamycin A Concanamycin A C46H75NO14 865 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C/[C@H]1O[C@](O)(C[C@H]([C@@H]1C)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)OC(=O)N)[C@H]([C@@H]([C@@H]([CH]1OC(=O)/C(=C/C(=C/[C@@H](C)[C@@H](O)[C@H]([C@H]([C@@H](C/C(=C/C=C/[C@@H]1OC)/C)C)O)CC)/C)/OC)C)O)C DJZCTUVALDDONK-HQMSUKCRSA-N 73167 InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15+,24-17+,25-20+,36-21-/t26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,37-,38+,39+,40-,41-,42-,43-,46-/m1/s1 C15761 CPD-10323 cpd11403 MNXM588488 Onnamide Onnamide C39H63N5O12 793 ModelSEED 0 1 0 null 0 -258.3 5.64789 null null null CO[C@@H]1[C@H]2OCO[C@@H]([C@H]2O[C@@H](C1(C)C)C[C@@H](CCC/C=C/C=C/C=C/C(=O)N[CH](C(=O)[O-])CCCNC(=[NH2+])N)O)NC(=O)[C@H]([C@]1(OC)O[C@H](C)[C@@H](C(=C)C1)C)O YWUNVHXKGMPHDM-PZFGWAPWSA-N 80086 InChI=1S/C39H63N5O12/c1-23-21-39(52-7,56-25(3)24(23)2)32(47)34(48)44-35-31-30(53-22-54-35)33(51-6)38(4,5)28(55-31)20-26(45)16-13-11-9-8-10-12-14-18-29(46)43-27(36(49)50)17-15-19-42-37(40)41/h8-10,12,14,18,24-28,30-33,35,45,47H,1,11,13,15-17,19-22H2,2-7H3,(H,43,46)(H,44,48)(H,49,50)(H4,40,41,42)/b9-8+,12-10+,18-14+/t24-,25-,26-,27?,28-,30+,31+,32-,33-,35+,39-/m1/s1 C15762 cpd11404 MNXM83172 SW 163C SW 163C C52H60N10O14S2 1112 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH]1NC(=O)[CH](COC(=O)C2(C[CH]2C)N(C)C(=O)[CH]2CSSC[CH](N(C1=O)C)C(=O)N(C)C1(C[CH]1C)C(=O)OC[CH](NC(=O)c1nc3ccccc3cc1O)C(=O)N[CH](C(=O)N2C)C)NC(=O)c1nc2ccccc2cc1O LWKICZFLUHYJAT-UHFFFAOYSA-N 80087 InChI=1S/C52H60N10O14S2/c1-25-19-51(25)49(73)75-21-33(57-43(67)39-37(63)17-29-13-9-11-15-31(29)55-39)41(65)53-28(4)46(70)60(6)36-24-78-77-23-35(47(71)61(51)7)59(5)45(69)27(3)54-42(66)34(22-76-50(74)52(20-26(52)2)62(8)48(36)72)58-44(68)40-38(64)18-30-14-10-12-16-32(30)56-40/h9-18,25-28,33-36,63-64H,19-24H2,1-8H3,(H,53,65)(H,54,66)(H,57,67)(H,58,68) C15763 cpd11405 MNXM88453 UK 63598 UK 63598 C53H62N10O14S2 1126 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CS[CH]1SC[CH]2N(C)C(=O)[CH](C)NC(=O)[CH](COC(=O)C3(N(C(=O)[CH]1N(C)C(=O)[CH](C)NC(=O)[CH](COC(=O)C1(N(C2=O)C)C[CH]1C)NC(=O)c1nc2ccccc2cc1O)C)C[CH]3C)NC(=O)c1nc2ccccc2cc1O HBQDLHJADJTNRK-LIXMYSHJSA-N 87399;80088 InChI=1S/C53H62N10O14S2/c1-25-20-52(25)50(74)76-22-34(59-44(69)39-37(65)19-30-15-11-13-17-32(30)57-39)42(67)55-28(4)46(71)61(6)40-48(73)63(8)53(21-26(53)2)51(75)77-23-33(58-43(68)38-36(64)18-29-14-10-12-16-31(29)56-38)41(66)54-27(3)45(70)60(5)35(47(72)62(52)7)24-79-49(40)78-9/h10-19,25-28,33-35,40,49,64-65H,20-24H2,1-9H3,(H,54,66)(H,55,67)(H,58,68)(H,59,69)/t25-,26-,27-,28-,33+,34+,35-,40+,49+,52-,53-/m0/s1 C15764 CPD-18542 cpd11406 MNXM47668 Coronafacic acid Coronafacic acid C12H15O3 207 ModelSEED -1 1 0 null 0 -77.04 1.84791 null null null CC[C@H]1C=C(C(=O)[O-])[C@@H]2[C@H](C1)C(=O)CC2 ONMAUQRMJXNSCG-VGMNWLOBSA-M 80089 InChI=1S/C12H16O3/c1-2-7-5-9-8(3-4-11(9)13)10(6-7)12(14)15/h6-9H,2-5H2,1H3,(H,14,15)/p-1/t7-,8+,9+/m1/s1 C15765 cpd11407 MNXM55904 Halstoctacosanolide A Halstoctacosanolide A C48H76O12 844 ModelSEED 0 1 0 null 0 -252.81 3.75088 null null null CC[CH]([CH]([CH](C[CH]([CH](/C=C(/C[CH]([CH]1C[CH](O)[CH](C)/C=C/C=C/C[CH](C)C(=O)C[CH]2CC[CH](C(C/C=C(\C=C(\C(=O)C(=O)C[CH](C(=O)O1)C)/C)/C)(O2)O)C)C)\C)O)O)O)C)O GQHNSYURZJAIPC-IFGCVEQJSA-N 80090 InChI=1S/C48H76O12/c1-11-38(49)36(10)41(52)26-43(54)42(53)23-29(3)22-32(6)45-27-40(51)31(5)16-14-12-13-15-30(4)39(50)25-37-18-17-35(9)48(58,60-37)20-19-28(2)21-33(7)46(56)44(55)24-34(8)47(57)59-45/h12-14,16,19,21,23-24,30-32,35-38,40-43,45-46,49,51-54,56,58H,11,15,17-18,20,22,25-27H2,1-10H3/b13-12+,16-14+,28-19-,29-23+,33-21+,34-24+ C15766 cpd11408 MNXM1406 ggluabt gamma-Glutamyl-GABA C9H15N2O5 231 ModelSEED -1 1 0 null 0 -191.47 0.850035 null null null O=C(CC[C@@H](C(=O)[O-])[NH3+])NCCCC(=O)[O-] MKYPKZSGLSOGLL-LURJTMIESA-M HMDB12161 49260;58800 InChI=1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/t6-/m0/s1 C15767 gg4abut CPD-9000 cpd11410 MNXM1426 HBOA HBOA C8H7NO3 165 ModelSEED 0 1 0 null 0 -78.22 1.77819 null null null O=C1Nc2ccccc2O[CH]1O VMQBFYRBJKDACN-UHFFFAOYSA-N HMDB38318 63559 InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10) C15769 CPD-6364 cpd11411 MNXM2223 DIBOA DIBOA C8H7NO4 181 ModelSEED 0 1 0 null 0 -103.8 1.81858 null null null O=C1[CH](O)Oc2c(N1O)cccc2 COVOPZQGJGUPEY-UHFFFAOYSA-N HMDB33733 63558 InChI=1S/C8H7NO4/c10-7-8(11)13-6-4-2-1-3-5(6)9(7)12/h1-4,8,11-12H C15770 CPD-6365 cpd11412 MNXM13155 TRIBOA TRIBOA C8H7NO5 197 ModelSEED 0 1 0 null 0 -143.28 1.82851 null null null Oc1ccc2c(c1)O[CH](C(=O)N2O)O OUEXBJICCHIILG-UHFFFAOYSA-N 63746 InChI=1S/C8H7NO5/c10-4-1-2-5-6(3-4)14-8(12)7(11)9(5)13/h1-3,8,10,12-13H C15771 CPD-6367 cpd11413 MNXM162833 DIBOA-glucoside DIBOA-glucoside C14H17NO9 343 ModelSEED 0 1 0 null 0 -262.28 2.80866 null null null OC[C@H]1O[C@@H](O[CH]2Oc3ccccc3N(C2=O)O)[C@@H]([C@H]([C@@H]1O)O)O OUSLYTBGQGKTME-BJPDSMLBSA-N 80091 InChI=1S/C14H17NO9/c16-5-8-9(17)10(18)11(19)13(23-8)24-14-12(20)15(21)6-3-1-2-4-7(6)22-14/h1-4,8-11,13-14,16-19,21H,5H2/t8-,9-,10+,11-,13+,14?/m1/s1 C15772 cpd11414 MNXM160417 Potassium phosphate, monobasic (JAN/NF) Potassium phosphate, monobasic (JAN/NF) H2KO4P 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null GNSKLFRGEWLPPA-UHFFFAOYSA-M 63036 InChI=1S/K.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-1 CPD0-1421 cpd11415 MNXM10883 carboxybiotin carboxybiotin C11H14N2O5S 286 ModelSEED -2 1 0 null 0 -176.2 2.10701 null null null null cpd11416 BIOMASS Biomass Biomass null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11420 MNXM148 trdox trdox C6H7NO2R2S2 191 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)*)*)C(=O)* 2142833 18191;14726;15240;7845 C00343 trdox Ox-Thioredoxin cpd11421 MNXM96993 trdrd trdrd C6H9NO2R2S2 193 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)*)CS)*)*)CS 2142774 15033 C00342 trdrd Red-Thioredoxin cpd11422 MNXM96054 12dag3p 1,2-diacyl-sn-glycerol 3-phosphate C5H6O8PR2 227 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *C(=O)O[CH](COP(=O)([O-])[O-])COC(=O)* 1500590;1524101;1602448;426755;432659 16337;14795;26023;8122;29089;11149;18879;57739;58608 C00416 pa_EC cpd11423 MNXM59 12dgr 1,2-Diacyl-sn-glycerol C5H6O5R2 148 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH](OC(=O)*)COC(=O)* 112275;114519;1500596;1524057;163414;174675;429773;5221124;6797635;76103 17815;11150;13582;495;18035;14135;23653;4481;49172;11151;18900 C00165;C00641 dag_hs DIACYLGLYCEROL cpd11424 MNXM6656 1ag3p_BS 1ag3p_BS C1868H3636O700P100 40352 ModelSEED -200 1 0 null 0 10000000 10000000 null null null null 1ag3p_BS cpd11425 MNXM90597 2dmmq8 2dmmq7 C45H62O2 634 ModelSEED 0 1 0 null 0 178.38 3.97685 null null null C/C(=C\CC1=CC(=O)c2c(C1=O)cccc2)/CCC=C(C)C WALCBDVYDNDULV-RVDMUPIBSA-N InChI=1S/C20H22O2/c1-14(2)7-6-8-15(3)11-12-16-13-19(21)17-9-4-5-10-18(17)20(16)22/h4-5,7,9-11,13H,6,8,12H2,1-3H3/b15-11+ cpd11426 MNXM16608 cdlp_BS cdlp_BS C7172H13744O1700P200 133208 ModelSEED -200 1 0 null 0 10000000 10000000 null null null null cpd11427 MNXM201 cdpdag CDP-diacylglycerol C14H17N3O15P2R2 531 ModelSEED -2 1 0 null 0 10000000 10000000 null null null *C(=O)O[C@@H](COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)[O-])[O-])COC(=O)* 1524064;426955 17962;13256;13269;20868;3269;58332 C00269 cdpdag_cho CDPDIACYLGLYCEROL cpd11428 MNXM5117 d12dg_BS d12dg_BS C4636H8672O1500 88304 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11430 MNXM3990 fa1 fa1 C14H27O2 227 ModelSEED -1 1 0 null 0 -67.31 1.06502 null null null null cpd11431 MNXM3274 fa11 fa11 C17H33O2 269 ModelSEED -1 1 0 null 0 -62.45 1.32616 null null null null cpd11432 MNXM5741 fa11coa fa11coa C38H65N7O17P3S 1016 ModelSEED -3 1 0 null 0 -763.34 3.95147 null null null null cpd11433 MNXM4587 fa16_0_14me (14S)-14-methylhexadecanoate C17H33O2 269 ModelSEED -1 1 0 null 0 -64.26 1.17731 null null null CC[C@H](C)CCCCCCCCCCCCC([O-])=O FXUKWLSZZHVEJD-INIZCTEOSA-M InChI=1S/C17H34O2/c1-3-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/p-1/t16-/m0/s1 CPD-23509 cpd11434 MNXM5742 coa16_0_14me (14S)-14-methylhexadecanoate-CoA C38H65N7O17P3S 1016 ModelSEED -3 1 0 null 0 -763.34 3.8924 null null null null cpd11435 MNXM5743 fa1coa fa1coa C35H59N7O17P3S 974 ModelSEED -3 1 0 null 0 -768.2 3.83564 null null null null cpd11436 MNXM3272 fa3 fa3 C15H29O2 241 ModelSEED -1 1 0 null 0 -65.69 1.15195 null null null null cpd11437 MNXM5744 fa3coa fa3coa C36H61N7O17P3S 988 ModelSEED -3 1 0 null 0 -766.58 3.87265 null null null null cpd11438 MNXM4586 fa4 fa4 C15H29O2 241 ModelSEED -1 1 0 null 0 -67.5 1.00798 null null null null cpd11439 MNXM5745 fa4coa fa4coa C36H61N7O17P3S 988 ModelSEED -3 1 0 null 0 -766.58 3.82044 null null null null cpd11440 MNXM3273 fa6 fa6 C16H31O2 255 ModelSEED -1 1 0 null 0 -64.07 1.23901 null null null null cpd11441 MNXM5746 fa6coa fa6coa C37H63N7O17P3S 1002 ModelSEED -3 1 0 null 0 -764.96 3.91127 null null null null cpd11442 MNXM18273 gtca1-45_BS gtca1-45_BS C151H300N2O240P46 7406 ModelSEED -46 1 0 null 0 -12662.6 23.1358 null null null null cpd11443 MNXM18274 gtca2-45_BS gtca2-45_BS C286H523N47O284P46 10583 ModelSEED -46 1 0 null 0 -13965.9 35.5282 null null null null cpd11444 MNXM18275 gtca3-45_BS gtca3-45_BS C421H748N2O464P46 14678 ModelSEED -46 1 0 null 0 -19732.7 76.4967 null null null null cpd11445 MNXM19086 lipo1-24_BS lipo1-24_BS C26236H47072O25500P2400 844304 ModelSEED -2400 1 0 null 0 10000000 10000000 null null null null cpd11446 MNXM19087 lipo2-24_BS lipo2-24_BS C31036H54272N2400O25500P2400 942704 ModelSEED -2400 1 0 null 0 10000000 10000000 null null null null cpd11447 MNXM19088 lipo3-24_BS lipo3-24_BS C19036H39872N2400O18300P2400 669104 ModelSEED -2400 1 0 null 0 10000000 10000000 null null null null cpd11448 MNXM19089 lipo4-24_BS lipo4-24_BS C11836H23072O13500P2400 455504 ModelSEED -2400 1 0 null 0 10000000 10000000 null null null null cpd11449 MNXM19131 lysylpgly_BS lysylpgly_BS C4336H8572N200O1100P100 84104 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null lysylpgly_BS cpd11450 MNXM8852 m12dg_BS m12dg_BS C4036H7672O1000 72104 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11451 MNXM89812 mql7 Menaquinol 7 C46H66O2 650 ModelSEED 0 1 0 null 0 152.181 4.2582 null null null C/C(=C\C=C\1/[CH](C)C(=O)c2c(C1=O)cccc2)/CCC=C(C)C PTWSIIUEOFZCHW-NTCAYCPXSA-N InChI=1S/C21H24O2/c1-14(2)8-7-9-15(3)12-13-17-16(4)20(22)18-10-5-6-11-19(18)21(17)23/h5-6,8,10-12H,7,9,13H2,1-4H3/b15-12+ cpd11452 MNXM20366 peptido_BS peptido_BS C40H62N8O21 990 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null peptido_BS cpd11453 MNXM9010 pgly_BS pgly_BS C3736H7272O1000P100 71204 ModelSEED -100 1 0 null 0 10000000 10000000 null null null null cpd11454 MNXM871 pgp Phosphatidylglycerophosphate C8H12O13P2R2 380 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H](COP(=O)([O-])[O-])COP(=O)(OC[C@H](OC(=O)*)COC(=O)*)[O-] 1524059 37393;11681;19930;60110 C03892 pgp_EC L-1-PHOSPHATIDYL-GLYCEROL-P cpd11455 MNXM221 ps_PA ps_BS C8H10NO10PR2 313 ModelSEED -2 1 0 null 0 10000000 10000000 null null null *C(=O)O[CH](COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-])COC(=O)* HMDB14291 1500644;1500646;1602370 11750;64388;18303;14801;26041;8137;57262;64380;64764;58436 C02737 ps_cho L-1-PHOSPHATIDYL-SERINE cpd11456 MNXM115 pe_PA Phosphatidylethanolamine C7H11NO8PR2 270 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [NH3+]CCOP(=O)(OC[CH](OC(=O)*)COC(=O)*)[O-] 16038;12701;14803;26030;26031;45210;7661;8129;57613 C00350 pe_hs cpd11458 MNXM7792 t12dg_BS t12dg_BS C5236H9672O2000 104504 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null diacyl-3-Glc-16-Glc-16-Glc-glycerol cpd11459 MNXM5305 tcam_BS tcam C420H692N30O391P30 13338 ModelSEED -30 1 0 null 0 -15724.8 90.6448 null null null null tcam cpd11461 MNXM634 dna DNA C15H23O13P2R3 476 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)*)[O-])*)[O-])* 29428 16991;13302;21123;33698;4291 C00039 dna DNA-Holder cpd11462 MNXM61508 RNA_W mRNA null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 33699 mRNAs cpd11463 MNXM78340 PROTEIN_W Protein C4H5N2O3R2 131 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](NC(=O)[C@@H]([NH3+])*)* 16541;8526;36080;13677;14911 C00017 General-Protein-Substrates cpd11464 MNXM2645 butACP Butyryl-ACP C15H27N2O8PRS 427 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *SC(=O)CCC 3247 C05745 Butanoyl-ACPs cpd11465 MNXM3229 2beACP But-2-enoyl-[acyl-carrier protein] C15H25N2O8PRS 425 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *SC(=O)/C=C/C C04246 but2eACP cpd11466 MNXM564 myrsACP Myristoyl-ACP C25H47N2O8PRS 567 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC(=O)S* 50651;7059;9476 C05761 Myristoyl-ACPs cpd11467 MNXM24297 tmrs2eACP (2E)-Tetradecenoyl-[acp] C25H45N2O8PRS 565 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCC/C=C/C(=O)S* 10735 C05760 tmrs2eACP Tetradec-2-enoyl-ACPs cpd11468 MNXM5723 ddcaACP Dodecanoyl-ACP C23H43N2O8PRS 539 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCC(=O)S* C05223 Dodecanoyl-ACPs cpd11469 MNXM23842 2tddACP (2E)-Dodecenoyl-[acp] C23H41N2O8PRS 537 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCC/C=C/C(=O)S* 10725 C05758 tddec2eACP Dodec-2-enoyl-ACPs cpd11470 MNXM979 octACP Octanoyl-ACP C19H35N2O8PRS 483 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCC(=O)S* 7725 C05752 Octanoyl-ACPs cpd11471 MNXM23766 2toceACP (2E)-Octenoyl-[acp] C19H33N2O8PRS 481 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *SC(=O)/C=C/CCCCC C05751 toct2eACP 2-Octenoyl-ACPs cpd11472 MNXM23683 hexACP Hexanoyl-ACP C17H31N2O8PRS 455 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCC(=O)S* 5704 C05749 Hexanoyl-ACPs cpd11473 MNXM24502 2theACP (2E)-Hexenoyl-[acp] C17H29N2O8PRS 453 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCC/C=C/C(=O)S* 10727 C05748 thex2eACP Hex-2-enoyl-ACPs cpd11474 MNXM1473 decACP Decanoyl-ACP C21H39N2O8PRS 511 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCC(=O)S* 4349 C05755 Decanoyl-ACPs cpd11475 MNXM28221 2tdeACP (2E)-Decenoyl-[acp] C21H37N2O8PRS 509 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCC/C=C/C(=O)S* 10724 C05754 tdec2eACP cpd11476 MNXM844 hedacp hexadecanoyl-acp C27H51N2O8PRS 595 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)S* 5697 C05764 Palmitoyl-ACPs cpd11477 MNXM29072 tpalm2eACP (2E)-Hexadecenoyl-[acp] C27H49N2O8PRS 593 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/C(=O)S* 10729 C05763 tpalm2eACP 2-Hexadecenoyl-ACPs cpd11478 MNXM91793 3hbACP (R)-3-Hydroxybutanoyl-[acyl-carrier protein] C15H27N2O9PRS 443 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *SC(=O)C[C@H](O)C C04618 3hbutACP Beta-3-hydroxybutyryl-ACPs cpd11479 MNXM25370 3hhACP D-3-Hydroxyhexanoyl-[acp] C17H31N2O9PRS 471 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *SC(=O)C[C@@H](CCC)O 326 C05747 3hhexACP cpd11480 MNXM27066 3hddACP D-3-Hydroxydodecanoyl-[acp] C23H43N2O9PRS 555 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCC[C@H](CC(=O)S*)O 325 C05757 3hddecACP cpd11481 MNXM2576 3hpaACP R-3-hydroxypalmitoyl-acyl-carrierprotein- C27H51N2O9PRS 611 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC[C@H](CC(=O)S*)O C04633 3hpalmACP cpd11482 MNXM7127 3hdeACP (R)-3-Hydroxydecanoyl-[acyl-carrier protein] C21H39N2O9PRS 527 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCC[C@H](CC(=O)S*)O C04619 3hdecACP Beta-hydroxydecanoyl-ACPs cpd11483 MNXM10019 3hocACP (R)-3-Hydroxyoctanoyl-[acyl-carrier protein] C19H35N2O9PRS 499 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCC[C@H](CC(=O)S*)O C04620 3hoctACP 3-Hydroxy-octanoyl-ACPs cpd11484 MNXM7733 3htdACP (R)-3-Hydroxytetradecanoyl-[acyl-carrier-protein] C25H47N2O9PRS 583 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCC[C@H](CC(=O)S*)O C04688 3hmrsACP R-3-hydroxymyristoyl-ACPs cpd11485 MNXM4345 3oxhdACP 3-oxohexadecanoyl-acp C27H49N2O9PRS 609 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC(=O)CC(=O)S* 1639 C05762 3opalmACP 3-oxo-palmitoyl-ACPs cpd11486 MNXM25602 3oxhACP 3-Oxohexanoyl-[acp] C17H29N2O9PRS 469 ModelSEED -1 1 0 null 0 10000000 10000000 null null null 1642 C05746 3ohexACP 3-oxo-hexanoyl-ACPs cpd11487 MNXM26616 3oxdeACP 3-oxodecanoyl-acp C21H37N2O9PRS 525 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCC(=O)CC(=O)S* 1634 C05753 3odecACP 3-oxo-decanoyl-ACPs cpd11488 MNXM1223 actACP Acetoacetyl-ACP C15H25N2O9PRS 441 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *SC(=O)CC(=O)C 2393 C05744 actACP Acetoacetyl-ACP;Acetoacetyl-ACPs cpd11489 MNXM28933 3oxddACP 3-oxododecanoyl-acp C23H41N2O9PRS 553 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCC(=O)CC(=O)S* 1637 C05756 3oddecACP 3-oxo-dodecanoyl-ACPs cpd11490 MNXM28031 3oxocACP 3-oxooctanoyl-acp C19H33N2O9PRS 497 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCC(=O)CC(=O)S* 1646 C05750 3ooctACP 3-Oxo-octanoyl-ACPs cpd11491 MNXM26095 3oxtdACP 3-oxotetradecanoyl-acp C25H45N2O9PRS 581 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCC(=O)CC(=O)S* 1655 C05759 3omrsACP 3-oxo-myristoyl-ACPs cpd11492 MNXM184 malACP Malonyl-acyl-carrierprotein- C14H22N2O10PRS 442 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC(=O)S* 17330;14566;6662 C01209 malACP MALONYL-ACP cpd11493 MNXM925 ACP ACP C11H21N2O7PRS 357 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *S 18359;14405;2458 C00229 ACP ACP cpd11494 MNXM1269 acACP Acetyl-ACP C13H23N2O8PRS 399 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *SC(=O)C 17093;13713;2409 C03939 acACP ACETYL-ACP cpd11495 MNXM9860 cbs_99 2-methylbutyryl-ACP C16H29N2O8PRS 441 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11496 MNXM10219 4-methyl-3-oxo-hexanoyl-ACP 4-methyl-3-oxo-hexanoyl-ACP C18H31N2O9PRS 483 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11497 MNXM10217 4-methyl-3-hydroxy-hexanoyl-ACP 4-methyl-3-hydroxy-hexanoyl-ACP C18H33N2O9PRS 485 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11498 MNXM8149 4-methyl-trans-hex-2-enoyl-ACP 4-methyl-trans-hex-2-enoyl-ACP C18H31N2O8PRS 467 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11499 MNXM8147 4-methyl-hexanoyl-ACP 4-methyl-hexanoyl-ACP C18H33N2O8PRS 469 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11500 MNXM10370 6-methyl-3-oxo-octanoyl-ACP 6-methyl-3-oxo-octanoyl-ACP C20H35N2O9PRS 511 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11501 MNXM10368 6-methyl-3-hydroxy-octanoyl-ACP 6-methyl-3-hydroxy-octanoyl-ACP C20H37N2O9PRS 513 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11502 MNXM8197 6-methyl-trans-oct-2-enoyl-ACP 6-methyl-trans-oct-2-enoyl-ACP C20H35N2O8PRS 495 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11503 MNXM8195 6-methyl-octanoyl-ACP 6-methyl-octanoyl-ACP C20H37N2O8PRS 497 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11504 MNXM10448 8-methyl-3-oxo-decanoyl-ACP 8-methyl-3-oxo-decanoyl-ACP C22H39N2O9PRS 539 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11505 MNXM10446 8-methyl-3-hydroxy-decanoyl-ACP 8-methyl-3-hydroxy-decanoyl-ACP C22H41N2O9PRS 541 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11506 MNXM8220 8-methyl-trans-dec-2-enoyl-ACP 8-methyl-trans-dec-2-enoyl-ACP C22H39N2O8PRS 523 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11507 MNXM8218 8-methyl-decanoyl-ACP 8-methyl-decanoyl-ACP C22H41N2O8PRS 525 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11508 MNXM9655 10-methyl-3-oxo-dodecanoyl-ACP 10-methyl-3-oxo-dodecanoyl-ACP C24H43N2O9PRS 567 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11509 MNXM9653 10-methyl-3-hydroxy-dodecanoyl-ACP 10-methyl-3-hydroxy-dodecanoyl-ACP C24H45N2O9PRS 569 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11510 MNXM8004 10-methyl-trans-dodec-2-enoyl-ACP 10-methyl-trans-dodec-2-enoyl-ACP C24H43N2O8PRS 551 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11511 MNXM8003 10-methyl-dodecanoyl-ACP 10-methyl-dodecanoyl-ACP C24H45N2O8PRS 553 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11512 MNXM9684 12-methyl-3-oxo-tetra-decanoyl-ACP 12-methyl-3-oxo-tetra-decanoyl-ACP C26H47N2O9PRS 595 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11513 MNXM9682 12-methyl-3-hydroxy-tetra-decanoyl-ACP 12-methyl-3-hydroxy-tetra-decanoyl-ACP C26H49N2O9PRS 597 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11514 MNXM8015 12-methyl-trans-tetra-dec-2-enoyl-ACP 12-methyl-trans-tetra-dec-2-enoyl-ACP C26H47N2O8PRS 579 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11515 MNXM6636 12-methyl-tetra-decanoyl-ACP 12-methyl-tetra-decanoyl-ACP C26H49N2O8PRS 581 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11516 MNXM9700 14-methyl-3-oxo-hexa-decanoyl-ACP 14-methyl-3-oxo-hexa-decanoyl-ACP C28H51N2O9PRS 623 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11517 MNXM9698 14-methyl-3-hydroxy-hexa-decanoyl-ACP 14-methyl-3-hydroxy-hexa-decanoyl-ACP C28H53N2O9PRS 625 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11518 MNXM8024 14-methyl-trans-hexa-dec-2-enoyl-ACP 14-methyl-trans-hexa-dec-2-enoyl-ACP C28H51N2O8PRS 607 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11519 MNXM8022 14-methyl-hexa-decanoyl-ACP 14-methyl-hexa-decanoyl-ACP C28H53N2O8PRS 609 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11520 MNXM11926 cbs_378 isovaleryl-ACP C16H29N2O8PRS 441 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11521 MNXM10327 5-methyl-3-oxo-hexanoyl-ACP 5-methyl-3-oxo-hexanoyl-ACP C18H31N2O9PRS 483 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11522 MNXM10326 5-methyl-3-hydroxy-hexanoyl-ACP 5-methyl-3-hydroxy-hexanoyl-ACP C18H33N2O9PRS 485 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11523 MNXM8176 5-methyl-trans-hex-2-enoyl-ACP 5-methyl-trans-hex-2-enoyl-ACP C18H31N2O8PRS 467 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11524 MNXM8175 5-methyl-hexanoyl-ACP 5-methyl-hexanoyl-ACP C18H33N2O8PRS 469 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11525 MNXM10423 7-methyl-3-oxo-octanoyl-ACP 7-methyl-3-oxo-octanoyl-ACP C20H35N2O9PRS 511 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11526 MNXM10422 7-methyl-3-hydroxy-octanoyl-ACP 7-methyl-3-hydroxy-octanoyl-ACP C20H37N2O9PRS 513 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11527 MNXM8210 7-methyl-trans-oct-2-enoyl-ACP 7-methyl-trans-oct-2-enoyl-ACP C20H35N2O8PRS 495 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11528 MNXM8209 7-methyl-octanoyl-ACP 7-methyl-octanoyl-ACP C20H37N2O8PRS 497 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11529 MNXM10475 9-methyl-3-oxo-decanoyl-ACP 9-methyl-3-oxo-decanoyl-ACP C22H39N2O9PRS 539 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11530 MNXM10474 9-methyl-3-hydroxy-decanoyl-ACP 9-methyl-3-hydroxy-decanoyl-ACP C22H41N2O9PRS 541 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11531 MNXM8226 9-methyl-trans-dec-2-enoyl-ACP 9-methyl-trans-dec-2-enoyl-ACP C22H39N2O8PRS 523 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11532 MNXM8225 9-methyl-decanoyl-ACP 9-methyl-decanoyl-ACP C22H41N2O8PRS 525 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11533 MNXM9671 11-methyl-3-oxo-dodecanoyl-ACP 11-methyl-3-oxo-dodecanoyl-ACP C24H43N2O9PRS 567 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11534 MNXM9670 11-methyl-3-hydroxy-dodecanoyl-ACP 11-methyl-3-hydroxy-dodecanoyl-ACP C24H45N2O9PRS 569 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11535 MNXM8011 11-methyl-trans-dodec-2-enoyl-ACP 11-methyl-trans-dodec-2-enoyl-ACP C24H43N2O8PRS 551 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11536 MNXM8010 11-methyl-dodecanoyl-ACP 11-methyl-dodecanoyl-ACP C24H45N2O8PRS 553 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11537 MNXM9695 13-methyl-3-oxo-tetra-decanoyl-ACP 13-methyl-3-oxo-tetra-decanoyl-ACP C26H47N2O9PRS 595 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11538 MNXM9694 13-methyl-3-hydroxy-tetra-decanoyl-ACP 13-methyl-3-hydroxy-tetra-decanoyl-ACP C26H49N2O9PRS 597 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11539 MNXM8019 13-methyl-trans-tetra-dec-2-enoyl-ACP 13-methyl-trans-tetra-dec-2-enoyl-ACP C26H47N2O8PRS 579 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11540 MNXM6644 13-methyl-tetra-decanoyl-ACP 13-methyl-tetra-decanoyl-ACP C26H49N2O8PRS 581 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11541 MNXM9707 15-methyl-3-oxo-hexa-decanoyl-ACP 15-methyl-3-oxo-hexa-decanoyl-ACP C28H51N2O9PRS 623 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11542 MNXM9706 15-methyl-3-hydroxy-hexa-decanoyl-ACP 15-methyl-3-hydroxy-hexa-decanoyl-ACP C28H53N2O9PRS 625 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11543 MNXM8027 15-methyl-trans-hexa-dec-2-enoyl-ACP 15-methyl-trans-hexa-dec-2-enoyl-ACP C28H51N2O8PRS 607 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11544 MNXM8026 15-methyl-hexa-decanoyl-ACP 15-methyl-hexa-decanoyl-ACP C28H53N2O8PRS 609 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11545 MNXM11912 cbs_374 isobutyryl-ACP C15H27N2O8PRS 427 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11546 MNXM10220 4-methyl-3-oxo-pentanoyl-ACP 4-methyl-3-oxo-pentanoyl-ACP C17H29N2O9PRS 469 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11547 MNXM10218 4-methyl-3-hydroxy-pentanoyl-ACP 4-methyl-3-hydroxy-pentanoyl-ACP C17H31N2O9PRS 471 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11548 MNXM8150 4-methyl-trans-pent-2-enoyl-ACP 4-methyl-trans-pent-2-enoyl-ACP C17H29N2O8PRS 453 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11549 MNXM8148 4-methyl-pentanoyl-ACP 4-methyl-pentanoyl-ACP C17H31N2O8PRS 455 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11550 MNXM10369 6-methyl-3-oxo-heptanoyl-ACP 6-methyl-3-oxo-heptanoyl-ACP C19H33N2O9PRS 497 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11551 MNXM10367 6-methyl-3-hydroxy-heptanoyl-ACP 6-methyl-3-hydroxy-heptanoyl-ACP C19H35N2O9PRS 499 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11552 MNXM8196 6-methyl-trans-hept-2-enoyl-ACP 6-methyl-trans-hept-2-enoyl-ACP C19H33N2O8PRS 481 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11553 MNXM8194 6-methyl-heptanoyl-ACP 6-methyl-heptanoyl-ACP C19H35N2O8PRS 483 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11554 MNXM10449 8-methyl-3-oxo-nonanoyl-ACP 8-methyl-3-oxo-nonanoyl-ACP C21H37N2O9PRS 525 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11555 MNXM10447 8-methyl-3-hydroxy-nonanoyl-ACP 8-methyl-3-hydroxy-nonanoyl-ACP C21H39N2O9PRS 527 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11556 MNXM8221 8-methyl-trans-non-2-enoyl-ACP 8-methyl-trans-non-2-enoyl-ACP C21H37N2O8PRS 509 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11557 MNXM8219 8-methyl-nonanoyl-ACP 8-methyl-nonanoyl-ACP C21H39N2O8PRS 511 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11558 MNXM9656 10-methyl-3-oxo-undecanoyl-ACP 10-methyl-3-oxo-undecanoyl-ACP C23H41N2O9PRS 553 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11559 MNXM9654 10-methyl-3-hydroxy-undecanoyl-ACP 10-methyl-3-hydroxy-undecanoyl-ACP C23H43N2O9PRS 555 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11560 MNXM8005 10-methyl-trans-undec-2-enoyl-ACP 10-methyl-trans-undec-2-enoyl-ACP C23H41N2O8PRS 537 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11561 MNXM8006 10-methyl-undecanoyl-ACP 10-methyl-undecanoyl-ACP C23H43N2O8PRS 539 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11562 MNXM9685 12-methyl-3-oxo-tridecanoyl-ACP 12-methyl-3-oxo-tridecanoyl-ACP C25H45N2O9PRS 581 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11563 MNXM9683 12-methyl-3-hydroxy-tridecanoyl-ACP 12-methyl-3-hydroxy-tridecanoyl-ACP C25H47N2O9PRS 583 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11564 MNXM8016 12-methyl-trans-tridec-2-enoyl-ACP 12-methyl-trans-tridec-2-enoyl-ACP C25H45N2O8PRS 565 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11565 MNXM6637 12-methyl-tridecanoyl-ACP 12-methyl-tridecanoyl-ACP C25H47N2O8PRS 567 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11566 MNXM9701 14-methyl-3-oxo-pentadecanoyl-ACP 14-methyl-3-oxo-pentadecanoyl-ACP C27H49N2O9PRS 609 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11567 MNXM9699 14-methyl-3-hydroxy-pentadecanoyl-ACP 14-methyl-3-hydroxy-pentadecanoyl-ACP C27H51N2O9PRS 611 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11568 MNXM8025 14-methyl-trans-pentadec-2-enoyl-ACP 14-methyl-trans-pentadec-2-enoyl-ACP C27H49N2O8PRS 593 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11569 MNXM8023 14-methyl-pentadecanoyl-ACP 14-methyl-pentadecanoyl-ACP C27H51N2O8PRS 595 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11570 MNXM10116 3-Oxooctodecanoyl-ACP 3-Oxooctodecanoyl-ACP C29H53N2O9PRS 637 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11571 MNXM10035 3-Hydroxyoctodecanoyl-ACP 3-Hydroxyoctodecanoyl-ACP C29H55N2O9PRS 639 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11572 MNXM9168 trans-Octodec-2-enoyl-ACP trans-Octodec-2-enoyl-ACP C29H53N2O8PRS 621 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11573 MNXM7607 Octodecanoyl-ACP Octodecanoyl-ACP C29H55N2O8PRS 623 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11574 MNXM1026 mobd Molybdate H2MoO4 162 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[Mo](=O)(=O)O MEFBJEMVZONFCJ-UHFFFAOYSA-N HMDB12260 947561 25371;36263;36264;25368;6967 InChI=1S/Mo.2H2O.2O/h;2*1H2;;/q+2;;;;/p-2 C06232 mobd CPD-3 cpd11575 MNXM62524 mops MOPS C7H14NO4S 208 ModelSEED -1 1 0 null 0 -120.672 1.66838 null null null [O-]S(=O)(=O)CCCN1CCOCC1 39074 mops cpd11576 MNXM8825 metox-R L-methionine R-oxide C5H11NO3S 165 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null metox__R cpd11577 MNXM2244 lanth Lanthionine C6H10N2O4S 206 ModelSEED -2 1 0 null 0 -139.95 1.07685 null null null [NH3+][C@H](C(=O)[O-])CSC[C@@H](C(=O)[O-])[NH3+] DWPCPZJAHOETAG-IMJSIDKUSA-N 1614582 21347;25013 InChI=1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 lanth CPD-3736 cpd11578 MNXM11814 hexs hexanesulfonate C6H13O3S 165 ModelSEED -1 1 0 null 0 -119.302 0.865036 null null null CCCCCCS(=O)(=O)[O-] InChI=1S/C6H14O3S/c1-2-3-4-5-6-10(7,8)9/h2-6H2,1H3,(H,7,8,9)/CRV:10.6 hexs CPD0-2074 cpd11579 MNXM7343 eths ethanesulfonate C2H5O3S 109 ModelSEED -1 1 0 null 0 -125.782 0.750516 null null null CCS(=O)(=O)[O-] CCIVGXIOQKPBKL-UHFFFAOYSA-M 42465;61909 InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)/p-1 eths;ethso3 CPD-10434 cpd11580 MNXM55276 gly-gln-L Gly-Gln C7H13N3O4 203 ModelSEED 0 1 0 null 0 -152.27 1.06411 null null null [O-]C(=O)[C@@H](NC(=O)C[NH3+])CCC(=O)N PNMUAGGSDZXTHX-BYPYZUCNSA-N 73898;74392 InChI=1S/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)/t4-/m0/s1 gly_gln__L CPD-13394 cpd11581 MNXM8664 gly-asn-L gly-asn-L C6H11N3O4 189 ModelSEED 0 1 0 null 0 -153.89 1.04584 null null null null gly_asn__L cpd11582 MNXM8264 ala-L-Thr-L ala-L-Thr-L C7H14N2O4 190 ModelSEED 0 1 0 null 0 -155.11 0.862292 null null null null ala_L_Thr__L cpd11583 MNXM15786 ala-L-leu-L Ala-Leu C9H18N2O3 202 ModelSEED 0 1 0 null 0 -113.83 0.824624 null null null CC(C[C@@H](C(=O)[O-])NC(=O)[C@@H]([NH3+])C)C RDIKFPRVLJLMER-BQBZGAKWSA-N 73770;74389 InChI=1S/C9H18N2O3/c1-5(2)4-7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1 CE5866;ala_L_leu__L CPD-13398 cpd11584 MNXM40496 ala-L-his-L Ala-His C9H14N4O3 226 ModelSEED 0 1 0 null 0 -76.4 1.33501 null null null [O-]C(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)Cc1c[nH]cn1 XZWXFWBHYRFLEF-FSPLSTOPSA-N 73771;74388 InChI=1S/C9H14N4O3/c1-5(10)8(14)13-7(9(15)16)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,7-/m0/s1 CPD-13401 cpd11585 MNXM15783 L-alagly L-alanylglycine C5H10N2O3 146 ModelSEED 0 1 0 null 0 -118.5 0.715866 null null null [O-]C(=O)CNC(=O)[C@@H]([NH3+])C CXISPYVYMQWFLE-VKHMYHEASA-N 73757;73786 InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1 L_alagly ALA-GLY cpd11586 MNXM8263 ala-L-glu-L ala-L-glu-L C8H13N2O5 217 ModelSEED -1 1 0 null 0 -194.9 0.801736 null null null null ala_L_glu__L cpd11587 MNXM40495 ala-L-gln-L Ala-Gln C8H15N3O4 217 ModelSEED 0 1 0 null 0 -152.46 1.08439 null null null [O-]C(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCC(=O)N HJCMDXDYPOUFDY-WHFBIAKZSA-N 73788;74387 InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1 ala_L_gln__L CPD-13403 cpd11588 MNXM8670 gly-pro-L gly-pro-L C7H12N2O3 172 ModelSEED 0 1 0 null 0 -93.95 1.09013 null null null null gly_pro__L cpd11589 MNXM722983 gly-asp-L gly-asp-L C6H9N2O5 189 ModelSEED -1 1 0 null 0 -196.33 0.748781 null null null [NH3+]CC(=O)N[C@H](C(=O)[O-])CC(=O)[O-] SCCPDJAQCXWPTF-VKHMYHEASA-M HMDB28837 73804 InChI=1S/C6H10N2O5/c7-2-4(9)8-3(6(12)13)1-5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)/p-1/t3-/m0/s1 gly_asp__L CPD-13406 cpd11590 MNXM8868 met-L-ala-L met-L-ala-L C8H15N2O3S 219 ModelSEED -1 1 0 null 0 -98.39 1.12259 null null null null met_L_ala__L cpd11591 MNXM55287 gly-met-L Gly-Met C7H14N2O3S 206 ModelSEED 0 1 0 null 0 -106.49 1.05912 null null null [O-]C(=O)[C@@H](NC(=O)C[NH3+])CCSC PFMUCCYYAAFKTH-YFKPBYRVSA-N 74120;74393 InChI=1S/C7H14N2O3S/c1-13-3-2-5(7(11)12)9-6(10)4-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 gly_met__L CPD-13393 cpd11592 MNXM8667 gly-glu-L gly-glu-L C7H11N2O5 203 ModelSEED -1 1 0 null 0 -194.71 0.774091 null null null null gly_glu__L cpd11593 MNXM40494 ala-L-asp-L ala-L-asp-L C7H11N2O5 203 ModelSEED -1 1 0 null 0 -196.52 0.787182 null null null [O-]C(=O)C[C@@H](C(=O)[O-])NC(=O)[C@@H]([NH3+])C XAEWTDMGFGHWFK-IMJSIDKUSA-M 73803;74363 InChI=1S/C7H12N2O5/c1-3(8)6(12)9-4(7(13)14)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)/p-1/t3-,4-/m0/s1 ala_L_asp__L CPD-13404 cpd11594 MNXM49265 dextrin Dextrin C36H62O31 990 ModelSEED 0 1 0 null 0 -1010.68 9.05923 null null null OC[C@H]1O[C@H](O*)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)*)O)O HMDB06857 28675;23651;4468 dextrin cpd11595 MNXM46638 cro4 chromate H2CrO4 118 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-][Cr](=O)(=[O-])O ZCDOYSPFYFSLEW-UHFFFAOYSA-N 33143;33144;35404;23231;29393 InChI=1S/Cr.2H2O.2O/h;2*1H2;;/q+2;;;;/p-2 cro4 CPD-4422 cpd11596 MNXM7138 buts butanesulfonate C4H9O3S 137 ModelSEED -1 1 0 null 0 -122.543 0.790535 null null null CCCCS(=O)(=O)[O-] InChI=1S/C4H10O3S/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H,5,6,7)/CRV:8.6 buts;butso3 cpd11597 MNXM42654 arsenb ARSENOBETAINE C5H11AsO2 178 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[As+](C)(C)C SPTHHTGLGVZZRH-UHFFFAOYSA-N HMDB33206 82392 InChI=1S/C5H11AsO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 C19331 cpd11598 MNXM42263 antim Antimonite Sb 122 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[Sb](O)O JXYAODGLKNBUTA-UHFFFAOYSA-N 30297;49870;30296;49869 InChI=1S/3O.Sb/q3*-1; ANTIMONITE;CPD0-2039 cpd11599 MNXM36331 3amba 3-aminobutanoic acid C4H9NO2 103 ModelSEED 0 1 0 null 0 -86.3 0.306163 null null null [O-]C(=O)C[CH]([NH3+])C OQEBBZSWEGYTPG-UHFFFAOYSA-N HMDB31654 37081;87997 InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7) 3amba CPD-4748 cpd11601 MNXM91259 pectin Pectin C26H36O24 734 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](C(=O)OC)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](C(=O)OC)[C@@H]([C@@H]([C@H]1O)O)* cpd11602 MNXM6571 Inulin Inulin C12H22O11 342 ModelSEED 0 1 0 null 0 -378.54 2.63543 null null null OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(C*)OC[C@@]1(O*)O[C@@H]([C@H]([C@@H]1O)O)CO FLDFNEBHEXLZRX-DLQNOBSRSA-N InChI=1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(20(38)15(33)11(4-28)44-24)7-40-23(19(37)14(32)10(3-27)43-23)6-39-22(5-29)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18+,19+,20+,21-,22-,23-,24+/m1/s1 NYSTOSE cpd11603 MNXM61743 b-Methyl-D-Glucoside b-Methyl-D-Glucoside C7H14O6 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O HOVAGTYPODGVJG-XUUWZHRGSA-N HMDB29965 320055;43887 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1 CPD-3570 cpd11606 MNXM12236 mqn7 Menaquinone 7 C46H64O2 648 ModelSEED 0 1 0 null 0 177.97 4.04037 null null null C/C(=C\CC/C(=C/CC/C(=C/C=C/1\[CH](C)C(=O)c2c(C1=O)cccc2)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C RAKQPZMEYJZGPI-LJWNYQGCSA-N 44245 InChI=1S/C46H64O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+ mqn7 CPD-9718 cpd11608 MNXM639 pepd Peptide C4H6N2O3R2 132 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](NC(=O)[CH]([NH3+])*)* 1236715;1236719 16670;14753;25906;7990;60466 C00012 pepd;peptide Peptides-holder cpd11609 MNXM35 A A H2NR 17 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 13193 C16722 cpd11610 MNXM24 AH2 AH2 H2 2 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 5359016 17499;13233;15018;8785 C00030 cpd11611 MNXM44 acoa Acyl-CoA C22H32N7O17P3RS 792 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)*)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O 1500578;1524038;192172;6782195;6810523;75967 17984;13727;13802;22223;2455;37554;24025;4987;58342;77636 C00040 acoa ACYL-COA cpd11612 MNXM578 Amino acid Amino acid C2H3NO2R 74 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]([NH3+])* 2103117 33709;13815;22477;37022 C00045 Amino-Acids cpd11613 MNXM90337 cll_414 RNA C15H23O19P3R3 603 ModelSEED -3 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])COP(=O)(O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)*)[O-] 18273;11126;8755 C00046 RNA-Holder cpd11614 MNXM61531 Metal Metal null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C00050 cpd11615 MNXM91319 trna tRNA C15H23O16P2R3 524 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])O)*)[O-])O)* 17843;10652;15145;15163;15164;15165 C00066 All-tRNAs cpd11616 MNXM277 RCHO RCHO CHOR 30 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C=O 17478;13432;13753;13805;13806;17496;22291;2554;8750 C00071 Aldehydes cpd11617 MNXM96973 olipep Oligopeptide C4H5N2O3R2 131 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](NC(=O)[CH]([NH3+])*)* 1236721;1236722;1236727;983032;983033;983034;983036 25676;7755 C00098 OLIGOPEPTIDES cpd11618 MNXM162305 dpep DPEP C4H5N2O3R2 131 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](NC(=O)[CH]([NH3+])*)* 46761;23835;4634;90799 C00107 DIPEPTIDES cpd11619 MNXM278 dolp Dolichyl phosphate C15H28O4P 303 ModelSEED -1 1 0 null 0 -196.8 1.17111 null null null C[CH](CCOP(=O)([O-])[O-])CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C 162872;449299;449311 16214;14200;23874;4693;57683 C00110 CPD-17833;DOLICHOLP cpd11620 MNXM169 fdxrd Reducedferredoxin Fe2S2 308 ModelSEED 1 1 0 null 0 10000000 10000000 null null null null 17513;15024;8792 C00138 fdxrd Reduced-ferredoxins cpd11621 MNXM178 fdxox Oxidizedferredoxin Fe2S2 308 ModelSEED 2 1 0 null 0 10000000 10000000 null null null null 17908;14717;7836 C00139 fdxo_2_2;fdxox Oxidized-ferredoxins cpd11622 MNXM54 Thiol Thiol HRS 34 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *S 29256;13443;13696;17366;26969;8766;9556 C00145 Thiols cpd11623 MNXM381 L-Amino acid L-Amino acid C2H3NO2R 74 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([NH3+])* 8942984;8942986;8943711;8943716 15705;13072;13243;13797;21224;6175;59814;59869 C00151 L-Amino-Acids cpd11624 MNXM96952 pc_SC Lecithin C10H18NO8PR2 313 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)O[CH](COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)* 1524075;382539;426925;429785;429802 61995 C00157 pchol_cho PHOSPHATIDYLCHOLINE cpd11625 MNXM265 2-Oxo acid 2-Oxo acid C2O3R 73 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *C(=O)C(=O)[O-] 1237175 35179;70795;35910;11634;1238;13195;13594;18109;19736;35909 C00161 2-Oxo-Acids;2-Oxo-carboxylates cpd11627 MNXM94201 3'-Phosphooligonucleotide 3'-Phosphooligonucleotide C15H23O22P4R3 682 ModelSEED -4 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)*)[O-])COP(=O)(O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)*)[O-] C00172 cpd11628 MNXM917 acyl-ACP Acyl-[acyl-carrier protein] C3H4OR2S 90 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CCC(=O)S* 16018;13728;2457 C00173 ACYL-ACP cpd11629 MNXM162495 Acid Acid null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C00174 cpd11630 MNXM2675 Flavin Flavin C12H9N4O2R 242 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1nc(=O)c2c(n1)n(*)c1c(n2)cc(c(c1)C)C 30527;24042;5073;60531 C00176 Oxidized-Flavins cpd11631 MNXM371 Aromatic aldehyde Aromatic aldehyde C7H6O 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HUMNYLRZRPPJDN-UHFFFAOYSA-N HMDB06115 5696154 17169;13875;22697;3019 InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H C00193;C00261 bzal BENZALDEHYDE cpd11632 MNXM162292 hn Photon Z 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C00205 cpd11633 MNXM6222 Collagen Collagen C11H14N4O5R3 285 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)[CH]([NH3+])*)*)* 3815 C00211 Collagens cpd11634 MNXM39847 Nucleotide Nucleotide null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 36976;13215;13663;7656 C00215 Nucleotides cpd11635 MNXM95734 rRNA rRNA C15H23O16P2R3 524 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])O)*)[O-])O)* 18111;10636;15010 C00240 cpd11636 MNXM94421 Amide Amide CH2NOR 45 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)N 32988;22473;2633 C00241 cpd11637 MNXM1310 3oacoa 3-Oxoacyl-CoA C24H34N7O18P3RS 834 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)CC(=O)*)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O 8874749 15489;11868;13606;1629;20161;57347;90726 C00264 3oacoa 3-KETOACYL-COA cpd11639 MNXM82158 Single-stranded DNA Single-stranded DNA C15H23O19P4R3 634 ModelSEED -4 1 0 null 0 10000000 10000000 null null null null 9160 Single-Stranded-DNAs cpd11640 MNXM195 h2 Hydrogen H2 2 ModelSEED 0 1 0 null 0 4.2065 0.5 null null null [H][H] UFHFLCQGNIYNRP-UHFFFAOYSA-N HMDB01362 113555 18276;13350;25363;5785;29294;29298;29299 InChI=1S/H2/h1H C00282 h2 HYDROGEN-MOLECULE cpd11641 MNXM94910 Ester Ester CO2R2 46 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC(=O)* 35701;23960;4859 C02391 cpd11644 MNXM22270 Trypsin Trypsin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 9765 C00298 trypsins cpd11645 MNXM95146 Kanamycin Kanamycin C18H40N4O11 488 ModelSEED 4 1 0 null 0 -356.08 3.98777 null null null *C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)[NH3+])O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)* cpd11646 MNXM13051 cll_162 TPEP C6H7N3O4R3 188 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11647 MNXM88236 Trypsinogen Trypsinogen null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null TRYPSINOGENS cpd11648 MNXM47524 Collagen type IV Collagen type IV null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11649 MNXM60426 LPS_W LPS HR 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 16412;14520;25062;6494 C00338 Lipopolysaccharides cpd11650 MNXM185 Long-chain alcohol Long-chain alcohol CH3OR 32 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CO 17135;14527;6524;73312 C00339 Long-chain-alcohols cpd11651 MNXM6421 rbrdxRD Reduced rubredoxin FeR 0 ModelSEED 2 1 0 null 0 10000000 10000000 null null null null C00340 rbrdxRD Reduced-Rubredoxins cpd11652 MNXM101192 pg Phosphatidylglycerol C8H12O10PR2 301 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@@H](COP(=O)(OC[C@H](OC(=O)*)COC(=O)*)[O-])O 17517;14804;26032;26033;8130;60523;64716;64961 C00344 pglyc_cho cpd11653 MNXM114063 Long-chain carboxylate Long-chain carboxylate C3H4O2R 73 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC* 6526 C00347 cpd11655 MNXM94288 5'-Phosphooligonucleotide 5'-Phosphooligonucleotide C15H23O19P4R3 634 ModelSEED -4 1 0 null 0 10000000 10000000 null null null *[C@H]1C[C@@H]([C@H](O1)COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])*)[O-])OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)([O-])[O-])*)[O-] C00351 5-phosphooligonucleotides cpd11656 MNXM8375 Casein Casein C6H7N3O4R3 188 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null C00367 Caseins cpd11657 MNXM1003 starch Starch C36H62O31 990 ModelSEED 0 1 0 null 0 -1010.68 9.05923 null null null OC[C@H]1O[C@H](O*)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)*)O)O 17462;14687;7748;28017;26750;26751;9251 C03018;C00369;C00721 starch CPD-8556;Starch cpd11658 MNXM2816 Dextran Dextran C12H20O10 326 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@H]1O[C@H](OC[C@H]2O[CH](*)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O 52071 C00372 DEXTRAN cpd11659 MNXM56073 Heparin Heparin C26H40N2O36S5 1118 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)OS(=O)(=O)[O-])O[C@@H]2[C@@H](COS(=O)(=O)[O-])O[CH]([C@@H]([C@H]2O)NC(=O)C)*)C(=O)[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@H]1OS(=O)(=O)[O-])O)O*)OS(=O)(=O)[O-])NS(=O)(=O)[O-] HMDB01394;HMDB05027 28304;24501;5664 C00374 HEPARIN cpd11660 MNXM90244 RCH2NH2 RCH2NH2 CH4NR 31 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[NH3+] 17062;13431;8749;32877;26263;26265;8407;8409;58001;65296 C00375;C00893 Aliphatic-Amines;Primary-Amines cpd11661 MNXM7010 Steroid Steroid C19H32O 276 ModelSEED 0 1 0 null 0 -9.54 7.25562 null null null null 35341;13687;26768;9263 C00377 Steroids cpd11662 MNXM797 dolichol Dolichol C15H28O 224 ModelSEED 0 1 0 null 0 15.7 1.16709 null null null OCC[CH](CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)C 449221 16091;14190;23877;4686;57636;67131 C00381 dolichol CPD-17840;DOLICHOL cpd11663 MNXM96938 Fucose Fucose null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11664 MNXM725888 Neomycin Neomycin C12H25N4O5R 306 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2*)O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)[NH3+] C00384 cpd11665 MNXM13204 qh2 QH2 C19H28O4 320 ModelSEED 0 1 0 null 0 -47.74 2.36824 null null null COc1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c(c1OC)O)C RNUCUWWMTTWKAH-JLHYYAGUSA-N InChI=1S/C19H28O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10,20-21H,7,9,11H2,1-6H3/b13-10+ QH2 cpd11666 MNXM92158 Calmodulin Calmodulin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C00391 cpd11667 MNXM5157 Fibrinogen Fibrinogen null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C00393 Fibrinogen cpd11668 MNXM73074 pencil Penam C9H10N2O4RS 243 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C WSHJJCPTKWSMRR-RXMQYKEDSA-N 35991 InChI=1S/C5H7NOS/c7-4-3-5-6(4)1-2-8-5/h5H,1-3H2/t5-/m1/s1 cpd11669 MNXM723089 q Q C19H26O4 318 ModelSEED 0 1 0 null 0 -26.04 2.31895 null null null COC1=C(OC)C(=O)[CH](/C(=C\C=C(\CCC=C(C)C)/C)/C1=O)C SQQWBSBBCSFQGC-JLHYYAGUSA-N HMDB06709 46372 InChI=1S/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3/b13-10+ UBIQUINONE-2 cpd11670 MNXM91142 Chondroitin Chondroitin C14H21NO11 381 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O*)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)*)NC(=O)C HMDB00629;HMDB06277 C00401 cpd11671 MNXM2713 Polypeptide Polypeptide C6H7N3O4R3 188 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C([CH](NC(=O)[CH]([NH3+])*)*)N[CH](C(=O)[O-])* 15841;14860;8314 C00403 POLYPEPTIDE cpd11672 MNXM332 (Phosphate)n (Phosphate)n HO10P3 254 ModelSEED -4 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(OP(=O)(O)[O-])OP(=O)(O)[O-] UNXRWKVEANCORM-UHFFFAOYSA-I HMDB03379;HMDB12282 18036;5926;9744;39949;29203;39942;48313;48314;48315;48316 InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-5 C00536 pppi P3I cpd11673 MNXM774 D-Amino acid D-Amino acid C2H3NO2R 74 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]([NH3+])* 16733;12909;13625;20906;4097;59871;60895 C00405 D-Amino-Acids cpd11674 MNXM162987 Polynucleotide Polynucleotide C15H23O16P2R3 524 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])O)*)[O-])O)* 15986;13672;14859;8312 C00419 cpd11675 MNXM93431 Glycan Glycan C18H32O16 504 ModelSEED 0 1 0 null 0 -535.24 4.52507 null null null OC[CH]1O[CH](O[CH]2[CH](CO)O[CH]([CH]([CH]2O)O)O)[CH]([CH]([CH]1O[CH]1O[CH](CO)[CH]([CH]([CH]1O)O)O)O)O FYGDTMLNYKFZSV-UHFFFAOYSA-N HMDB38852 InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2 cpd11676 MNXM47526 Collagen type V Collagen type V null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11677 MNXM248 triglyc_SC Triglyceride C6H5O6R3 176 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)OC(COC(=O)*)COC(=O)* 1500594;163438;171126;549167 17855;15255;27085;9664;64615 C00422 tag_cho Triacylglycerides;Triacylglycerols cpd11678 MNXM11340 Dermatan Dermatan C28H42N2O31S3 1000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@H]1O[C@@H](*)[C@@H]([C@H]([C@H]1O*)O[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O*)O)O*)NC(=O)C cpd11679 MNXM1502 Secondary alcohol Secondary alcohol CH2OR2 32 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(O)* 35681;13425;13686;16339;26617;58662;8741;9077 C01612 Secondary-Alcohols cpd11680 MNXM94863 Double-stranded DNA Double-stranded DNA C30H46O26P4R6 952 ModelSEED -4 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)*)[O-])*)[O-])*.OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)*)[O-])*)[O-])* 4705 C00434 Double-Stranded-DNAs cpd11681 MNXM6368 rbrdxOX Oxidized rubredoxin FeR 0 ModelSEED 3 1 0 null 0 10000000 10000000 null null null null C00435 rbrdxOX Oxidized-Rubredoxins cpd11682 MNXM94289 5'-Phosphooligoribonucleotide 5'-Phosphooligoribonucleotide C15H23O22P4R3 682 ModelSEED -4 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)*)[O-])COP(=O)(O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)*)[O-] C00444 cpd11683 MNXM46301 chitin Chitin C24H41N3O16 627 ModelSEED 0 1 0 null 0 -518.29 4.84219 null null null *O[C@@H]1[C@@H](CO)O[CH]([C@@H]([C@H]1O)NC(=O)C)* cpd11684 MNXM55844 Halide Halide X null ModelSEED -1 1 0 null 0 10000000 10000000 null null null * 16042;14384;5605;18140;13368;37140;5599;37578 C00462 HX;Halide-Anions cpd11685 MNXM2020 mannan Mannan C18H32O16 504 ModelSEED 0 1 0 null 0 -535.24 4.52507 null null null null HMDB29931 28808;25159;6684 mannan cpd11686 MNXM680713 Pectate Pectate C18H23O19 543 ModelSEED -3 1 0 null 0 -664.9 4.42864 null null null [O-]C(=O)[C@H]1O[C@H](O[C@H]2[C@H](O[CH]([C@@H]([C@H]2O)O)O)C(=O)[O-])[C@@H]([C@H]([C@H]1O[C@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@H]1O)O)O)O)O LCLHHZYHLXDRQG-MKJFYJHKSA-N 17788;14740;25859;26181;7945;35576;24614;26182;62969 InChI=1S/C18H26O19/c19-1-2(20)10(13(26)27)36-17(6(1)24)35-9-4(22)7(25)18(37-12(9)15(30)31)34-8-3(21)5(23)16(32)33-11(8)14(28)29/h1-12,16-25,32H,(H,26,27)(H,28,29)(H,30,31)/t1-,2+,3+,4+,5+,6+,7+,8+,9+,10-,11-,12-,16-,17-,18-/m0/s1 cpd11687 MNXM9031 Plasmin Plasmin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Plasmins cpd11688 MNXM9065 Pullulan Pullulan C36H60O30 974 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O*)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](C*)[C@H]([C@@H]([C@H]1O)O)O)O)O 26384;27941;26382;8636 C00480 Pullulans cpd11689 MNXM906 Ubiquitin Ubiquitin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 8949226;8970155;8979848;8994228;9011195;9252514;9252799;9397648;9567603;9661507;9661647;9736938;9777139 C00496 cpd11690 MNXM7357 Fibronectin Fibronectin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 5058 C00516 cpd11691 MNXM92380 Hyaluronate Hyaluronate C14H21NO12 397 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](C(=O)[O-])[CH]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O*)O InChI=1S/C15H25NO12/c1-4(18)16-6-8(20)7(19)5(3-17)26-14(6)27-11-9(21)10(22)15(25-2)28-12(11)13(23)24/h5-12,14-15,17,19-22H,3H2,1-2H3,(H,16,18)(H,23,24)/t5-,6-,7-,8-,9-,10-,11+,12+,14+,15-/m1/s1 cpd11692 MNXM96978 Plasminogen Plasminogen null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null plasminogen cpd11693 MNXM2605 2-Oxoaldehyde 2-Oxoaldehyde C2HO2R 58 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CC(=O)* 27659;1248;13595;19739 C00538 2-OXOALDEHYDE cpd11694 MNXM91133 Aromatic acid Aromatic acid CO2R 45 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd11695 MNXM81013 RNA (poly(U)) RNA (poly(U)) C27H32N6O22P2 854 ModelSEED -2 1 0 null 0 -857.81 5.68209 null null null OC[C@H]1O[C@H]([C@@H]([CH]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([CH]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])O)n1ccc(=O)[nH]c1=O)[O-])O)n1ccc(=O)[nH]c1=O 8758 C00549 cpd11696 MNXM94512 beta-Glucan beta-Glucan C18H32O16 504 ModelSEED 0 1 0 null 0 -535.24 4.52507 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([CH]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O FYGDTMLNYKFZSV-WFYNLLPOSA-N InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15?,16+,17+,18+/m1/s1 cpd11697 MNXM54829 Gelatin type I Gelatin type I null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11698 MNXM3278 Phosphoprotein Phosphoprotein null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C00562 cpd11699 MNXM16132 Arabinogalactan Arabinogalactan null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 27569;22594;2796 C00569 cpd11700 MNXM51352 Divalent cation Divalent cation null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 30412;23856;4665 cpd11701 MNXM95151 Keratan Keratan C28H46N2O29S3 972 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](COS(=O)(=O)[O-])O[C@H]([C@@H]([C@H]2O)NC(=O)C)*)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H]([C@@H]([C@H]1O)O*)O)O cpd11702 MNXM43817 beta-D-Fucoside beta-D-Fucoside C6H11O5R 164 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O 28419;10377;22770 C00574 Beta-D-fucosides cpd11703 MNXM51416 DNA 5'-phosphate DNA 5'-phosphate C15H23O16P3R3 555 ModelSEED -3 1 0 null 0 10000000 10000000 null null null *[C@H]1C[C@@H]([C@H](O1)COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])*)[O-])OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)*)[O-] cpd11704 MNXM7713 Protein tyrosine Protein tyrosine C10H10N2O3R2 208 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)* C00585 Protein-Tyrosines cpd11705 MNXM47523 Collagen type III Collagen type III null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11706 MNXM90688 beta-D-Galactoside beta-D-Galactoside C6H11O6R 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O 28034;10384;22775;22776 C00602 Beta-D-Galactosides cpd11707 MNXM893 Dehydroacyl-CoA Dehydroacyl-CoA C24H34N7O17P3RS 818 ModelSEED -3 1 0 null 0 10000000 10000000 null null null */C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O 15469;11418;19308;53024;874;60015 C00605 cpd11708 MNXM46606 Chondroitin sulfate Chondroitin sulfate C14H21NO14S 461 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@H]1O[C@@H](*)[C@@H]([C@H]([C@H]1O*)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O*)O)O*)NC(=O)C HMDB00580;HMDB00591 37397;23224;3676 C00607 Chondroitin-sulfates cpd11709 MNXM162255 Long-chain aldehyde Long-chain aldehyde C3H5OR 58 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CCC=O 17176;13651;14528;25074;6525 C00609 Long-Chain-Aldehydes cpd11710 MNXM146517 L-Arginyl-protein L-Arginyl-protein C7H14N5O2R2 202 ModelSEED 1 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCNC(=[NH2+])N 1183111 28224;25911;8010 C00613 Protein-L-Arginines cpd11711 MNXM91711 Protein glutamate Protein glutamate C6H7N2O4R2 173 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCC(=O)[O-] C00614 cpd11712 MNXM3704 Protein histidine Protein histidine C7H8N4O2R2 182 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)* C00615 Protein-Histidines cpd11713 MNXM2370 Dolichyl diphosphate Dolichyl diphosphate C25H44O7P2 518 ModelSEED -2 1 0 null 0 -348.62 1.17745 null null null C[CH](CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)CCOP(=O)(OP(=O)(O)[O-])[O-] HMDB01513 449744 15750;14197;23876;4691;57497 C00621 doldp CPD-17851;CPD-224 cpd11714 MNXM1845 N-Acyl-D-mannosamine N-Acyl-D-mannosamine C7H12NO6R 207 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](O)[C@H]([C@H]([C@@H]1O)O)NC(=O)* 16062;12479;12583;21641;57625;7229 C00625 CPD-1109 cpd11715 MNXM75106 Phosphatidylinositol Phosphatidylinositol C11H16O13PR2 389 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@H]1[C@H](OP(=O)(OC[CH](OC(=O)*)COC(=O)*)[O-])[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O 2197633 28874;18877;494 cpd11716 MNXM93250 Chondroitin 4-sulfate Chondroitin 4-sulfate C14H21NO14S 461 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O*)[C@@H]([C@H]([C@H]1OS(=O)(=O)[O-])O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)*)NC(=O)C cpd11717 MNXM92171 Chondroitin 6-sulfate Chondroitin 6-sulfate C14H21NO14S 461 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)*)O cpd11718 MNXM1875 3hacoa (S)-3-Hydroxyacyl-CoA C24H36N7O18P3RS 836 ModelSEED -3 1 0 null 0 10000000 10000000 null null null *[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O 15455;10887;11046;18566;208;57318;87718;88087 C00640 3hacoa L-3-HYDROXYACYL-COA cpd11719 MNXM87041 Thiol-blocking reagent Thiol-blocking reagent null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11720 MNXM77480 (Ribitol phosphate)n (Ribitol phosphate)n C5H11O7P 216 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[C@@H]([C@@H]([C@@H](COP(=O)(O*)[O-])O)O)O 16051;14849;26171;8292;57620 C00653 cpd11721 MNXM42001 Amylaceous polysaccharide Amylaceous polysaccharide null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11722 MNXM145584 t2ecoa trans-2-Enoyl-CoA C24H34N7O17P3RS 818 ModelSEED -3 1 0 null 0 10000000 10000000 null null null */C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O 5676634 50998;10704;10706;10709;12857;12859;12862;16105;16202;17538;27042;27043;27046;65104;58856;65103;85097 C00658 TRANS-D2-ENOYL-COA cpd11723 MNXM804 adfdRD Reduced adrenodoxin Fe2S2 176 ModelSEED 1 1 0 null 0 10000000 10000000 null null null S1[Fe]S[Fe+]1 16906;15019;8786 C00662 adfdRD Reduced-adrenal-ferredoxins cpd11724 MNXM1195 adfdOX Oxidized adrenodoxin Fe2S2 176 ModelSEED 2 1 0 null 0 10000000 10000000 null null null S1[Fe+]S[Fe+]1 16341;14714;7832 C00667 Oxidized-adrenal-ferredoxins cpd11725 MNXM19080 Lipid-linked oligosaccharide Lipid-linked oligosaccharide null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11726 MNXM7099 3oxoACP_delete 3-Oxoacyl-[acyl-carrier protein] C3H2O2R2S 104 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)CC(=O)* 8862377 84646 C00685 B-KETOACYL-ACP cpd11727 MNXM3064 N-Acyl-D-mannosamine 6-phosphate N-Acyl-D-mannosamine 6-phosphate C7H12NO9PR 286 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *C(=O)N[C@@H]1[CH](O)O[C@@H]([C@H]([C@@H]1O)O)COP(=O)([O-])[O-] 16173;12480;12584;21642;7230;57666;62169 C00686 cpd11728 MNXM162559 trans-2,3-Dehydroacyl-[acyl-carrier protein] trans-2,3-Dehydroacyl-[acyl-carrier protein] C3H2OR2S 88 ModelSEED 0 1 0 null 0 10000000 10000000 null null null */C=C/C(=O)S* C00693 TRANS-D2-ENOYL-ACP cpd11729 MNXM7120 beta-D-Galactosyl-1,4-N-acetyl-D-glucosaminyl-R beta-D-Galactosyl-1,4-N-acetyl-D-glucosaminyl-R C14H24NO11R 383 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O*)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)NC(=O)C 12357 C00694 B-Gal-14-NacGlc-R cpd11730 MNXM65016 Base Base null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 18282;13873;25598;2995 C00701 Bases cpd11731 MNXM42009 Amine Amine H2NR 17 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 32952;13814;22474;2641 C00706 All-Amines cpd11732 MNXM9242 Xylan Xylan C10H15O8R 268 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)*.*O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O*)* 37166;10077;27335 Xylans cpd11733 MNXM839 Ketone Ketone COR2 30 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)* 17087;13427;13646;24974;6127;8742 C01450 LONG-CHAIN-KETONE cpd11734 MNXM85 Alditol Alditol C2H5O2R 62 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH](O)* 17522;13754;22298;2556 C00717 Sugar-alcohols cpd11735 MNXM596 14glun Amylose C30H52O26 828 ModelSEED 0 1 0 null 0 -852.2 1.54422 null null null *O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)* HMDB03403 28102;22539;2694 cpd11736 MNXM168977 RBr RBr BrR 81 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *Br C00720 cpd11737 MNXM16057 Epoxide Epoxide C2H2OR2 44 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[CH]1O[CH]1* 32955;13828;23930;4812 C00722 epoxides cpd11738 MNXM6293 Insulin Insulin C256H381N65O77S6 5793.544 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null YAJCHEVQCOHZDC-QMMNLEPNSA-L 5931 InChI=1S/C256H381N65O77S6/c1-29-130(23)202(311-190(337)103-258)250(391)315-200(128(19)20)246(387)286-158(75-82-197(347)348)216(357)281-154(70-77-186(261)333)220(361)306-181-115-402-403-116-182-241(382)303-176(110-323)238(379)293-161(88-122(7)8)224(365)294-167(95-139-53-61-145(328)62-54-139)227(368)282-153(69-76-185(260)332)217(358)289-160(87-121(5)6)222(363)283-157(74-81-196(345)346)219(360)301-173(101-188(263)335)233(374)297-169(97-141-57-65-147(330)66-58-141)230(371)307-180(240(381)302-174(254(395)396)102-189(264)336)114-401-400-113-179(213(354)272-106-191(338)277-152(72-79-194(341)342)215(356)280-150(51-42-84-270-256(266)267)211(352)271-107-192(339)278-165(93-137-46-36-32-37-47-137)226(367)296-166(94-138-48-38-33-39-49-138)229(370)298-170(98-142-59-67-148(331)68-60-142)236(377)318-205(134(27)326)253(394)321-85-43-52-184(321)244(385)284-151(50-40-41-83-257)221(362)319-206(135(28)327)255(397)398)309-247(388)199(127(17)18)314-234(375)163(90-124(11)12)291-228(369)168(96-140-55-63-146(329)64-56-140)295-223(364)159(86-120(3)4)288-209(350)132(25)276-214(355)156(73-80-195(343)344)285-245(386)198(126(15)16)313-235(376)164(91-125(13)14)292-232(373)172(100-144-105-269-119-275-144)300-237(378)175(109-322)279-193(340)108-273-212(353)178(112-399-404-117-183(308-242(181)383)243(384)317-204(133(26)325)251(392)304-177(111-324)239(380)316-203(131(24)30-2)249(390)310-182)305-225(366)162(89-123(9)10)290-231(372)171(99-143-104-268-118-274-143)299-218(359)155(71-78-187(262)334)287-252(393)207(208(265)349)320-248(389)201(129(21)22)312-210(351)149(259)92-136-44-34-31-35-45-136/h31-39,44-49,53-68,104-105,118-135,149-184,198-207,322-331H,29-30,40-43,50-52,69-103,106-117,257-259H2,1-28H3,(H2,260,332)(H2,261,333)(H2,262,334)(H2,263,335)(H2,264,336)(H2,265,349)(H,268,274)(H,269,275)(H,271,352)(H,272,354)(H,273,353)(H,276,355)(H,277,338)(H,278,339)(H,279,340)(H,280,356)(H,281,357)(H,282,368)(H,283,363)(H,284,385)(H,285,386)(H,286,387)(H,287,393)(H,288,350)(H,289,358)(H,290,372)(H,291,369)(H,292,373)(H,293,379)(H,294,365)(H,295,364)(H,296,367)(H,297,374)(H,298,370)(H,299,359)(H,300,378)(H,301,360)(H,302,381)(H,303,382)(H,304,392)(H,305,366)(H,306,361)(H,307,371)(H,308,383)(H,309,388)(H,310,390)(H,311,337)(H,312,351)(H,313,376)(H,314,375)(H,315,391)(H,316,380)(H,317,384)(H,318,377)(H,319,362)(H,320,389)(H,341,342)(H,343,344)(H,345,346)(H,347,348)(H,395,396)(H,397,398)(H4,266,267,270)/p-2/t130-,131-,132+,133+,134+,135+,149+,150+,151+,152+,153+,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,174+,175+,176+,177+,178+,179+,180+,181+,182-,183+,184+,198+,199+,200+,201+,202+,203+,204+,205+,206+,207+/m1/s1 C00723 cpd11739 MNXM81010 Poly(A) Poly(A) C30H35N15O16P2 923 ModelSEED -2 1 0 null 0 -438.05 9.12006 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])O)n1cnc2c1ncnc2N)[O-])O)n1cnc2c1ncnc2N CUJKPTPMTCNOKC-UQTMIEBXSA-L 75803 InChI=1S/C30H37N15O16P2/c31-22-13-25(37-4-34-22)43(7-40-13)28-17(48)16(47)11(58-28)2-55-62(51,52)61-21-12(59-30(19(21)50)45-9-42-15-24(33)36-6-39-27(15)45)3-56-63(53,54)60-20-10(1-46)57-29(18(20)49)44-8-41-14-23(32)35-5-38-26(14)44/h4-12,16-21,28-30,46-50H,1-3H2,(H,51,52)(H,53,54)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)/p-2/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-/m1/s1 cpd11740 MNXM14440 28S rRNA 28S rRNA null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 28S-rRNAs cpd11741 MNXM48488 chitos Chitosan C18H38N3O13 504 ModelSEED 3 1 0 null 0 -429.49 4.46286 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)[NH3+])O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O)O)[NH3+] HMDB04270 35373;20997;4165 C06023;C00734 cpd11742 MNXM48382 D-Aldose D-Aldose C6H12O6 180 ModelSEED 0 1 0 null 0 -218.28 1.54422 null null null OC[C@H]1O[CH](O)[CH]([CH]([CH]1O)O)O 16362;12903;12904;12905;20898;4092 C00737 D-Aldoses cpd11743 MNXM13038 Thrombin Thrombin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 9574 C00752 Thrombins cpd11744 MNXM88689 Vanadate Vanadate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null WQEVDHBJGNOKKO-UHFFFAOYSA-K 27273;35168;35169;46442;10617;46439 InChI=1S/3H2O.O.V/h3*1H2;;/q;;;;+3/p-3 CPD-4584 cpd11745 MNXM16501 Caldesmon Caldesmon null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C00759 Caldesmon-Proteins cpd11746 MNXM94643 Cellulose Cellulose C6H10O5 164 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)* cpd11747 MNXM96951 Kininogen Kininogen null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11748 MNXM59700 Laminarin Laminarin C18H32O16 504 ModelSEED 0 1 0 null 0 -535.24 4.52507 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@@H]([C@H]2O)CO)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O 6364 C00771 CPD-3602 cpd11749 MNXM12723 Porphyran Porphyran null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C00775 Porphyrans cpd11750 MNXM9089 Rhodopsin Rhodopsin C20H28R 269 ModelSEED 1 1 0 null 0 10000000 10000000 null null null *=C/C=C(/C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)\C C00778 rhodopsin Rhodopsins cpd11751 MNXM90668 trnatyr tRNA(Tyr) C10H12N5O3R 251 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379743;379756 29182;10692;15189 C00787 trnatyr TYR-tRNAs cpd11752 MNXM5334 Xyloglucan Xyloglucan null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 18233;10081;15330;27344 C00807 Xyloglucan cpd11753 MNXM96537 Alkyl thiol Alkyl thiol HRS 34 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *S 47908;13812;22328;2585 C00812 Alkyl-Thiols cpd11754 MNXM16815 Collagenase Collagenase null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C00816 Collagenases cpd11755 MNXM11418 DNA adenine DNA adenine C20H27N5O16P3R2 688 ModelSEED -3 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@@H]([C@H](C1)OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)*)[O-])n1cnc2c1ncnc2N)[O-])COP(=O)([O-])[O-] 17956;13309;4298 C00821 DNA-Adenines cpd11757 MNXM21205 Procollagen Procollagen null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Procollagens cpd11758 MNXM12792 Prothrombin Prothrombin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 8583 Prothrombins cpd11759 MNXM96239 Tropomyosin Tropomyosin C4H6N2O3R2 132 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](C(=O)N*)NC(=O)* C00839 cpd11760 MNXM88743 VP VP C47H67N12O12S2 1055 ModelSEED 1 1 0 null 0 -267.98 5.89639 null null null null HMDB01980;HMDB02781 9937 C00840 cpd11762 MNXM46305 Chitodextrin Chitodextrin C16H28N2O11 424 ModelSEED 0 1 0 null 0 -365.46 3.22665 null null null null 23103;3598 Chitodextrins cpd11763 MNXM11420 DNA cytosine DNA cytosine C19H27N3O17P3R2 664 ModelSEED -3 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@@H]([C@H](C1)OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)*)[O-])n1ccc(nc1=O)N)[O-])COP(=O)([O-])[O-] 17873;13311;4301 C00856 dnac DNA-Cytosines cpd11764 MNXM19458 Monoterpenol Monoterpenol HOR 18 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O C00863 Monoterpenols cpd11765 MNXM93813 Phospholipid Phospholipid C5H5O8PR3 227 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *OP(=O)(OC[CH](OC(=O)*)COC(=O)*)[O-] C00865 Phospholipids cpd11766 MNXM78347 Proteoglycan Proteoglycan null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 37396;26351;8582 cpd11767 MNXM96319 tRNA uridine tRNA uridine C19H26N2O21P3R2 713 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)*)[O-])[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)*)[O-] 17554;10671;15162 C00868 tRNA-uridines cpd11768 MNXM148869 Alkylated DNA Alkylated DNA C15H23O13P2R3 476 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)*)[O-])*)[O-])* 2588 C00871 Alkylated-DNAs cpd11769 MNXM46063 Cephalosporin Cephalosporin C8H7N2O3R2S 213 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C* 23066;3538 C00875 cpd11770 MNXM90418 alatrna L-Alanyl-tRNA C13H18N6O4R 323 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OC(=O)[C@@H]([NH3+])C)O)*)[O-])O)*)[O-])O)* C00886 cpd11771 MNXM93597 Murein Murein C32H48N6O18R2 808 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)*)CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])C)*)C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O* cpd11772 MNXM77738 Polyphosphate Polyphosphate HO3P 82 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 16838;14861;18842;63301;8315;52641 C00404 Polyphosphates cpd11773 MNXM90244 Primary amine Primary amine H2NR 17 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH3+] 17062;13431;8749;32877;26263;26265;8407;8409;58001;65296 C00375;C00893 Aliphatic-Amines;Primary-Amines cpd11774 MNXM81011 RNA (poly(A)) RNA (poly(A)) C30H35N15O16P2 923 ModelSEED -2 1 0 null 0 -438.05 9.12006 null null null null cpd11775 MNXM54832 Gelatin type V Gelatin type V null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11776 MNXM78109 Procollagenase Procollagenase null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Procollagenases cpd11777 MNXM41166 alpha-D-Glucan alpha-D-Glucan C6H10O5 164 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)* 22385;10241 C00912 cpd11778 MNXM46263 Chelating agent Chelating agent null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C00917 cpd11779 MNXM8700 Heparan sulfate Heparan sulfate C26H40N2O36S5 1118 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@H]1O[C@H](*)[C@@H]([C@H]([C@@H]1O[CH]1O[CH](C(=O)[O-])[C@H]([C@@H]([C@H]1O*)O)O*)O*)[NH2+]* HMDB00693 28815;24502;24507;5661 C00925 Heparan-Sulfate cpd11780 MNXM95484 Oligonucleotide Oligonucleotide C15H23O13P2R3 476 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)*)[O-])*)[O-])* 7754 C00929 Oligonucleotides cpd11781 MNXM7066 Oligosaccharide Oligosaccharide C12H20O11 342 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O*)[C@@H]([C@H]([CH]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O*)O)O 50699;25679;35319;7758 C00930 Oligosaccharides cpd11782 MNXM92665 Sugar phosphate Sugar phosphate C12H22O14P 421 ModelSEED -1 1 0 null 0 -589.26 2.98672 null null null null C00934 Sugar-Phosphate cpd11783 MNXM32259 1,3-beta-D-Xylan 1,3-beta-D-Xylan C5H8O5 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O*)O 532 C00938 cpd11784 MNXM10739 Aromatic alcohol Aromatic alcohol null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 33854;13818;22620;22640;2831 cpd11785 MNXM47525 Collagen type IX Collagen type IX null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11786 MNXM16999 Cytochrome c-552 Cytochrome c-552 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 4065 C00949 cpd11787 MNXM8611 Fibrinopeptide A Fibrinopeptide A null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C00952 Fibrinopeptide-A cpd11788 MNXM96949 Immunoglobulin A Immunoglobulin A null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null immunoglobulin-A cpd11789 MNXM162421 Plasmenylcholine Plasmenylcholine C11H20NO7PR2 311 ModelSEED 0 1 0 null 0 10000000 10000000 null null null */C=C\OC[CH](OC(=O)*)COP(=O)(OCC[N+](C)(C)C)[O-] 17810;11233;14843;18999;19001;52586;58281;8257 C00958 PLASMENYLCHOLINE cpd11790 MNXM95718 RNA 5'-phosphate RNA 5'-phosphate C15H23O19P3R3 603 ModelSEED -3 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])COP(=O)(O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)*)[O-] C00960 cpd11791 MNXM90673 13BDglcn 1,3-beta-Glucan C18H32O16 504 ModelSEED 0 1 0 null 0 -535.24 4.52507 null null null *O[C@H]1[C@H](O)[C@@H](CO)O[CH]([C@@H]1O)* cpd11792 MNXM48160 Cyclomaltodextrin Cyclomaltodextrin C24H40O20 648 ModelSEED 0 1 0 null 0 -633.92 6.06242 null null null OO[C@H]1O[CH]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[CH](O[C@@H]1[C@@H]([C@H]2C)O)[C@H](O)[C@H]4O)CO)[C@@H]([C@H]3O)O)CO 17623;14056;23488;4020 C00973 cpd11793 MNXM92628 PVA PVA C2H4O 46 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[CH](O)* cpd11794 MNXM3213 beta-L-Aldose 1-phosphate beta-L-Aldose 1-phosphate C6H12O9P 259 ModelSEED -1 1 0 null 0 -428.46 0.829726 null null null null HXXFSFRBOHSIMQ-ZOSDKUOISA-L InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3?,4?,5?,6-/m1/s1 C00991 Alpha-D-aldose-1-phosphates cpd11795 MNXM1083 Ferricytochrome b5 Ferricytochrome b5 FeR 0 ModelSEED 3 1 0 null 0 10000000 10000000 null null null null 4085425 18097;14238;14243;5025 C00996 ficytb5 FERRICYTOCHROME-B5 cpd11796 MNXM5155 Ferricytochrome c2 Ferricytochrome c2 FeR 0 ModelSEED 3 1 0 null 0 10000000 10000000 null null null null 16448;14241;5029 C00997 Oxidized-cytochromes-c2 cpd11797 MNXM1084 Ferrocytochrome b5 Ferrocytochrome b5 FeR 0 ModelSEED 2 1 0 null 0 10000000 10000000 null null null null 4085415 16518;14251;5037 C00999 focytb5 FERROCYTOCHROME-B5 cpd11798 MNXM5156 Ferrocytochrome c2 Ferrocytochrome c2 FeR 0 ModelSEED 2 1 0 null 0 10000000 10000000 null null null null 16707;14254;5041 C01000 Reduced-cytochromes-c2 cpd11799 MNXM96087 Myosin light chain Myosin light chain C4H6N2O3R2 132 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](C(=O)N*)NC(=O)* C01003 CPD-8564 cpd11800 MNXM20930 Caldesmon phosphate Caldesmon phosphate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C01022 Phosphorylated-Caldesmon-Proteins cpd11801 MNXM16642 Lipid hydroperoxide Lipid hydroperoxide HO2R 34 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OO 134019;61051 C01025 cpd11802 MNXM94407 alpha-L-Arabinoside alpha-L-Arabinoside C5H9O5R 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O 35376;10290;22421 C01032 cpd11803 MNXM47401 Coagulation Factor X Coagulation Factor X null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11804 MNXM18044 Polyprenyl phosphate Polyprenyl phosphate C10H18O4P 233 ModelSEED -1 1 0 null 0 -203.09 1.028 null null null C/C(=C\COP(=O)([O-])[O-])/CCC=C(C)C FFOWJDCTFSWUMJ-JXMROGBWSA-L HMDB62745 88107;90159 InChI=1S/C10H19O4P/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,7H,4,6,8H2,1-3H3,(H2,11,12,13)/p-2/b10-7+ C21203 CPD-13243 cpd11805 MNXM10699 11beta-Hydroxysteroid 11beta-Hydroxysteroid C19H32O2 292 ModelSEED 0 1 0 null 0 -49.38 7.18835 null null null null 35346;13774;19134;738 C01058 11-Beta-Hydroxysteroids1 cpd11806 MNXM47402 Coagulation Factor Xa Coagulation Factor Xa null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3783 cpd11809 MNXM164782 GalNAc GalNAc null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C01074 cpd11810 MNXM162377 N-Terminal amino acid N-Terminal amino acid C2H3NOR2 59 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)[C@@H]([NH3+])* 33715;33714;7345;78597 C01076 cpd11811 MNXM92609 Procollagen L-proline Procollagen L-proline C6H8N2O2R2 142 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H]1CCCN1C(=O)* 17430;14894;8443 C01078 PROCOLLAGEN-L-PROLINE cpd11812 MNXM2446 (R)-3-Hydroxyacyl-CoA (R)-3-Hydroxyacyl-CoA C24H36N7O18P3RS 836 ModelSEED -3 1 0 null 0 10000000 10000000 null null null *[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O 5676631 15456;10982;18559;195;57319 C01086 D-3-HYDROXYACYL-COA cpd11813 MNXM46924 cis-2,3-Dehydroacyl-CoA cis-2,3-Dehydroacyl-CoA C24H34N7O17P3RS 818 ModelSEED -3 1 0 null 0 10000000 10000000 null null null */C=C\C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O 27803;10468;23283 C01122 CIS-D2-ENOYL-COA cpd11814 MNXM8444 Complement component C3b Complement component C3b null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11815 MNXM11151 Complement component C4b Complement component C4b null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11816 MNXM571 [Acetyl-CoA carboxylase] [Acetyl-CoA carboxylase] C4H6N2O3R2 132 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](C(=O)N*)NC(=O)* C01139 cpd11817 MNXM16265 beta-Adrenergic receptor beta-Adrenergic receptor C4H6N2O3R2 132 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](C(=O)N*)NC(=O)* C01141 Beta-adrenergic-receptors cpd11818 MNXM107752 Phosphate monoester Phosphate monoester HO4PR 97 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(O*)O 8878780 67140;66935;7794 C01153 Orthophosphoric-Monoesters cpd11819 MNXM4074 Oxidized polyvinyl alcohol Oxidized polyvinyl alcohol null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 16571;14723;25748;7842 C01166 Oxidized-Polyvinyl-Alcohol cpd11820 MNXM92621 Protein tyrosine phosphate Protein tyrosine phosphate C10H10N2O6PR2 287 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@H](Cc1ccc(cc1)OP(=O)([O-])[O-])NC(=O)* C01167 Protein-tyrosine-phosphates cpd11821 MNXM3982 Dolichyl D-xylosyl phosphate Dolichyl D-xylosyl phosphate C30H52O8P 571 ModelSEED -1 1 0 null 0 -259.18 1.81716 null null null C[CH](CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)CCOP(=O)(O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)[O-] 17298;14195;14196;23878;4687;58096 C01191 CPD-175 cpd11822 MNXM62 ptd1ino160 1-Phosphatidyl-myo-inositol C11H16O13PR2 389 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null HMDB06953 1524146;1806195;1806199;426639;426658;6798181 16749;11280;11283;11291;11292;19086;19088;28601;677;679;57880 C01194 pail_cho 1-PHOSPHATIDYL-MYO-INOSITOL cpd11823 MNXM94200 3'-Hydroxyoligoribonucleotide 3'-Hydroxyoligoribonucleotide C15H23O16P2R3 524 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])O)*)[O-])O)* C01196 cpd11824 MNXM94282 5'-Hydroxyoligoribonucleotide 5'-Hydroxyoligoribonucleotide C15H23O16P2R3 524 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])O)*)[O-])O)* C01199 5-hydroxyoligo-ribonucleotides cpd11825 MNXM8962 octeACP Octadecenoyl-ACP C29H53N2O8PRS 621 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)S* C01203 Oleoyl-ACPs cpd11826 MNXM63436 N-Acetyl-beta-D-galactosaminide N-Acetyl-beta-D-galactosaminide C8H14NO6R 221 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 28451;21577;7167 beta-Acetylgalactosaminides cpd11827 MNXM92585 Phospholipid olefinic fatty acid Phospholipid olefinic fatty acid C14H21O8PR3 351 ModelSEED -1 1 0 null 0 10000000 10000000 null null null */C=C\CCCCCCCC(=O)O[CH](COP(=O)(O*)[O-])COC(=O)* C01229 cpd11828 MNXM52113 Enoyl-[acyl-carrier protein] Enoyl-[acyl-carrier protein] C3H2O2R2 72 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11829 MNXM91270 ptdmeeta_SC Phosphatidyl-N-methylethanolamine C8H13NO8PR2 284 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C[NH2+]CCOP(=O)(OC[CH](OC(=O)*)COC(=O)*)[O-] 15958;14799;14800;26027;73160;8126;57588 C01241 C01241 CPD-405 cpd11830 MNXM81221 alpro S-Aminomethyldihydrolipoylprotein C2H7NRS2 110 ModelSEED 1 1 0 null 0 10000000 10000000 null null null *NC(=O)CCCC[CH](CCSC[NH3+])S 16882;12744;8951 C01242 alpro cpd11831 MNXM145615 Dolichyl beta-D-glucosyl phosphate Dolichyl beta-D-glucosyl phosphate C31H54O9P 601 ModelSEED -1 1 0 null 0 -297.4 1.96782 null null null OC[C@H]1O[C@@H](OP(=O)(OCC[CH](CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)C)[O-])[C@@H]([C@H]([C@@H]1O)O)O 532214;532542 15812;14191;23880;4689;57525 C01246 CPD-166 cpd11832 MNXM92056 [Acetyl-CoA carboxylase] phosphate [Acetyl-CoA carboxylase] phosphate C4H6N2O6PR2 211 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)COP(=O)([O-])[O-] C01247 Acetyl-CoA-carboxylase-phosphate cpd11833 MNXM91476 ADP-D-ribosyl-[dinitrogen reductase] ADP-D-ribosyl-[dinitrogen reductase] C22H33N10O15P2R2 741 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCNC(=[NH2+])N[C@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[O-] C01253 ADP-D-ribosyl-nitrogen-reductases cpd11834 MNXM96103 [Pyruvate dehydrogenase (acetyl-transferring)] [Pyruvate dehydrogenase (acetyl-transferring)] C4H6N2O3R2 132 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](C(=O)N*)NC(=O)* C01256 cpd11835 MNXM91872 2-Acetyl-1-alkyl-sn-glycero-3-phosphate 2-Acetyl-1-alkyl-sn-glycero-3-phosphate C5H9O7PR 213 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *OC[C@@H](OC(=O)C)COP(=O)([O-])[O-] C01264 cpd11836 MNXM5861 3R3haACP (R)-3-Hydroxyacyl-[acyl-carrier protein] C15H27N2O9PRS 443 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *SC(=O)C[C@H](O)* 8862371 84648 C01271 3haACP OH-ACYL-ACP cpd11837 MNXM95573 pi4p Phosphatidylinositol 4-phosphate C11H16O16P2R2 468 ModelSEED -2 1 0 null 0 10000000 10000000 null null null *C(=O)O[C@@H](COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)OP(=O)([O-])[O-])[O-])COC(=O)* 1806180;1806217;1806234;392417 37530;26035;8134 cpd11838 MNXM96102 [L-Glutamate:ammonia ligase (ADP-forming)] [L-Glutamate:ammonia ligase (ADP-forming)] C10H10N2O3R2 208 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)* C01281 Glutamine-synthetase-Tyr cpd11839 MNXM999 N-Acetyl-D-glucosaminylphosphatidylinositol N-Acetyl-D-glucosaminylphosphatidylinositol C19H29NO18PR2 592 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@H]2[C@H](OP(=O)(OC[CH](OC(=O)*)COC(=O)*)[O-])[C@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C 8855657 15935;12572;21537;7139 C01288 acgpail_hs cpd11840 MNXM92072 [Pyruvate dehydrogenase (acetyl-transferring)] phosphate [Pyruvate dehydrogenase (acetyl-transferring)] phosphate C4H6N2O6PR2 211 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)COP(=O)([O-])[O-] C01293 cpd11841 MNXM92091 Adenylyl-[L-glutamate:ammonia ligase (ADP-forming)] Adenylyl-[L-glutamate:ammonia ligase (ADP-forming)] C20H21N7O9PR2 536 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@H](Cc1ccc(cc1)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])NC(=O)* C01299 Glutamine-synthetase-adenylyl-Tyr cpd11842 MNXM162856 N-Acetyl-beta-D-glucosaminyl-1,3-N-acetyl-D-galactosaminyl-R N-Acetyl-beta-D-glucosaminyl-1,3-N-acetyl-D-galactosaminyl-R C16H27N2O11R 424 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O*)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)NC(=O)C 16250;12445;12550;21586;57696;7173 cpd11843 MNXM92055 [3-Methyl-2-oxobutanoate dehydrogenase (lipoamide)] phosphate [3-Methyl-2-oxobutanoate dehydrogenase (lipoamide)] phosphate C4H6N2O6PR2 211 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)COP(=O)([O-])[O-] C01308 cpd11844 MNXM55844 HX HX HX 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 16042;14384;5605;18140;13368;37140;5599;37578 C00462 HX;Halide-Anions cpd11845 MNXM149185 RI RI IR 128 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *I 8753 C01321 cpd11846 MNXM6428 RX RX RX 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ** 17792;13444;8767 C01322 RX cpd11847 MNXM6419 RCl RCl ClR 36 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *Cl C01334 cpd11848 MNXM162349 ROH ROH HOR 18 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O C01335 cpd11849 MNXM161585 RSH RSH HRS 34 ModelSEED 0 1 0 null 0 10000000 2.67402 null null null *S 80696;82711 C01336;C16736 cpd11850 MNXM8562 Donor Donor null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11851 MNXM95208 Levan Levan C6H10O5 164 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11852 MNXM12117 Lipid Lipid null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 18059;14517;25054;6486 C01356 cpd11853 MNXM80938 Ricin Ricin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 8852 C01362 cpd11854 MNXM90347 Aldose Aldose C2H3O2R 60 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[CH](C=O)O 15693;13755;22305;2561 C01370 Aldoses cpd11855 MNXM162290 RH RH HR 2 ModelSEED 0 1 0 null 0 10000000 10000000 null null null * 18310;13435;22317;2576 C01371 Alkanes cpd11856 MNXM10625 Alkene Alkene C2H2R2 28 ModelSEED 0 1 0 null 0 10000000 10000000 null null null */C=C/* 32878;22320;2581 C01372 cpd11857 MNXM45842 Cation Cation null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 5692450;5692484 36916;23058;3473 cpd11858 MNXM55103 Glucan Glucan C18H32O16 504 ModelSEED 0 1 0 null 0 -535.24 4.52507 null null null null 37163;24255;5392 Glucans cpd11859 MNXM722888 alpha-Tubulin alpha-Tubulin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(cc1)C[C@@H](C(=O)[O-])NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])*)* HMDB62441;HMDB62445;HMDB62448;HMDB62475;HMDB62476;HMDB62495 C01392 CE5853 Alpha-tubulins cpd11860 MNXM38426 5S-rRNA 5S-rRNA null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 5S-rRNAs cpd11861 MNXM40241 Acyloin Acyloin C2H2O2R2 60 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)[CH](O)* 2468 C01398 cpd11862 MNXM10608 Agarose Agarose C12H18O9 308 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[CH]1[CH](O)[CH](O[CH]2[CH]3CO[CH]2[CH]([CH](O3)*)O)O[CH]([CH]1O)CO 2511 C01399 Agaroses cpd11863 MNXM5061 Anilide Anilide C7H6NOR 121 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)Nc1ccccc1 13248 C01402 ANILIDE cpd11864 MNXM43198 Azocoll Azocoll null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11865 MNXM56590 HOE-252 HOE-252 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11866 MNXM94345 Histone Histone C9H15N3O3R2 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 15358;14402;5734 Histones cpd11867 MNXM59023 Keratin Keratin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11868 MNXM531768 Met-Xaa Met-Xaa C7H12N2O3RS 205 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 6787 cpd11869 MNXM19899 Nigeran Nigeran null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 25541;28899;24254;7568 Nigerans cpd11870 MNXM77363 Poly(G) Poly(G) C30H35N15O19P2 971 ModelSEED -2 1 0 null 0 -589.4 8.24345 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)[nH]c2=O)[O-])O)n1cnc2c1nc(N)[nH]c2=O)[O-])O)n1cnc2c1nc(N)[nH]c2=O 8290 C01445 cpd11871 MNXM78076 Pro-Xaa Pro-Xaa C7H10N2O3R 171 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 8420 cpd11872 MNXM839 R-CO-R' R-CO-R' COR2 30 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 17087;13427;13646;24974;6127;8742 C01450 LONG-CHAIN-KETONE cpd11873 MNXM89123 Xaa-Arg Xaa-Arg C8H16N5O3R 231 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 10051 cpd11874 MNXM89125 Xaa-Lys Xaa-Lys C8H15N3O3R 202 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 10053 cpd11875 MNXM10602 ADP-sugar ADP-sugar C22H33N5O20P2 749 ModelSEED -2 1 0 null 0 -782 4.85225 null null null *OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[O-] 35239;13228;20845;20851 C01469 ADP-SUGARS cpd11877 MNXM53068 Factor H Factor H null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C01491 cpd11878 MNXM5152 Factor X Factor X null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 4964 Factor-X cpd11879 MNXM18028 Gelatin Gelatin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 5291 C01498 CPD-13419 cpd11880 MNXM55097 Glucagon Glucagon C153H225N43O49S 3479 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MASNOZXLGMXCHN-ZLPAWPGGSA-N 5391 InChI=1S/C153H225N43O49S/c1-72(2)52-97(133(226)176-96(47-51-246-11)132(225)184-104(60-115(159)209)143(236)196-123(78(10)203)151(244)245)179-137(230)103(58-83-64-167-89-29-19-18-28-87(83)89)183-131(224)95(43-46-114(158)208)177-148(241)120(74(5)6)194-141(234)101(54-79-24-14-12-15-25-79)182-138(231)105(61-117(211)212)185-130(223)94(42-45-113(157)207)171-124(217)75(7)170-127(220)91(31-22-49-165-152(160)161)172-128(221)92(32-23-50-166-153(162)163)174-146(239)110(69-199)191-140(233)107(63-119(215)216)186-134(227)98(53-73(3)4)178-135(228)99(56-81-33-37-85(204)38-34-81)180-129(222)90(30-20-21-48-154)173-145(238)109(68-198)190-136(229)100(57-82-35-39-86(205)40-36-82)181-139(232)106(62-118(213)214)187-147(240)111(70-200)192-150(243)122(77(9)202)195-142(235)102(55-80-26-16-13-17-27-80)188-149(242)121(76(8)201)193-116(210)66-168-126(219)93(41-44-112(156)206)175-144(237)108(67-197)189-125(218)88(155)59-84-65-164-71-169-84/h12-19,24-29,33-40,64-65,71-78,88,90-111,120-123,167,197-205H,20-23,30-32,41-63,66-70,154-155H2,1-11H3,(H2,156,206)(H2,157,207)(H2,158,208)(H2,159,209)(H,164,169)(H,168,219)(H,170,220)(H,171,217)(H,172,221)(H,173,238)(H,174,239)(H,175,237)(H,176,226)(H,177,241)(H,178,228)(H,179,230)(H,180,222)(H,181,232)(H,182,231)(H,183,224)(H,184,225)(H,185,223)(H,186,227)(H,187,240)(H,188,242)(H,189,218)(H,190,229)(H,191,233)(H,192,243)(H,193,210)(H,194,234)(H,195,235)(H,196,236)(H,211,212)(H,213,214)(H,215,216)(H,244,245)(H4,160,161,165)(H4,162,163,166)/t75-,76+,77+,78+,88-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,120-,121-,122-,123-/m0/s1 C01501 cpd11881 MNXM3038 L-Glycol L-Glycol C2H5O2R 62 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H](O)* 27636;13798;6234 C01506 A-L-GLYCOL cpd11882 MNXM67459 Pachyman Pachyman null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C01520 cpd11883 MNXM6390 Pre-tRNA Pre-tRNA null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 6784574 cpd11884 MNXM5288 R'C(R)SH R'C(R)SH CH2R2S 48 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(S)* 16520 C01525 Sulfhydryls cpd11885 MNXM21948 Synapsin Synapsin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11886 MNXM13260 Vimentin Vimentin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11887 MNXM88927 Viologen Viologen null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11888 MNXM10603 ADP-aldose ADP-aldose C16H23N5O15P2 587 ModelSEED -2 1 0 null 0 -620.31 3.21173 null null null null 17193;13229;2348 C01547 ADP-Aldoses cpd11889 MNXM43197 Azocasein Azocasein null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11890 MNXM45002 Butirosin Butirosin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 65109 C01559 cpd11891 MNXM45069 C-Protein C-Protein C3H4N2O2R2 102 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3254 cpd11892 MNXM48371 D-Agatose D-Agatose null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11893 MNXM3980 Diphthine Diphthine C14H21N5O4R2 325 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@H](Cc1c[nH]c(n1)CC[C@H]([N+](C)(C)C)C(=O)[O-])NC(=O)* CBQVLMCHMFGPMX-UWVGGRQHSA-N HMDB60474 18054;14182;23841;4644;58361 InChI=1S/C13H22N4O4/c1-17(2,3)10(13(20)21)4-5-11-15-7-8(16-11)6-9(14)12(18)19/h7,9-10H,4-6,14H2,1-3H3,(H2-,15,16,18,19,20,21)/t9-,10-/m0/s1 C01573 CPD-17004 cpd11894 MNXM51733 Dynorphin Dynorphin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null ZIHYAUCIMOSJIH-QGLXRRFISA-S HMDB12935 4727;89643 InChI=1S/C69H115N23O13/c1-7-41(6)56(65(104)88-49(22-15-31-81-69(77)78)66(105)92-32-16-23-53(92)64(103)87-46(19-11-12-28-70)60(99)89-50(57(72)96)33-39(2)3)91-61(100)48(21-14-30-80-68(75)76)85-59(98)47(20-13-29-79-67(73)74)86-62(101)51(34-40(4)5)90-63(102)52(36-42-17-9-8-10-18-42)84-55(95)38-82-54(94)37-83-58(97)45(71)35-43-24-26-44(93)27-25-43/h8-10,17-18,24-27,39-41,45-53,56,93H,7,11-16,19-23,28-38,70-71H2,1-6H3,(H2,72,96)(H,82,94)(H,83,97)(H,84,95)(H,85,98)(H,86,101)(H,87,103)(H,88,104)(H,89,99)(H,90,102)(H,91,100)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/p+5/t41?,45-,46+,47-,48-,49-,50+,51-,52-,53+,56+/m1/s1 C01574 cpd11895 MNXM96929 Factor Xa Factor Xa null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Factor-Xa cpd11896 MNXM11588 Flavonoid Flavonoid C15H12O2 224 ModelSEED 0 1 0 null 0 4.63 2.0662 null null null null 47916;13638;24044;5077;72544 C01579 Flavonoids cpd11897 MNXM56690 Human IgA Human IgA null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11898 MNXM6356 NDP-aldose NDP-aldose C11H19O15P2R 454 ModelSEED -2 1 0 null 0 10000000 10000000 null null null *OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)*)*)[O-])[O-] C01599 CPD-8586 cpd11899 MNXM67626 Paramylon Paramylon null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11900 MNXM12769 Protamine Protamine null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C01609 PROTAMINE cpd11901 MNXM1502 R-CHOH-R' R-CHOH-R' CH2OR2 32 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 35681;13425;13686;16339;26617;58662;8741;9077 C01612 Secondary-Alcohols cpd11902 MNXM6445 Sulfamate Sulfamate HNO3RS 96 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *NS(=O)(=O)[O-] HMDB34830 131822;35719;9330 C01614 CPD-15579 cpd11903 MNXM83018 Sulfinate Sulfinate HO2RS 66 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]S(=O)* BUUPQKDIAURBJP-UHFFFAOYSA-M 29213;9341 InChI=1S/H2O2S/c1-3-2/h3H,(H,1,2)/p-1 C01615 cpd11904 MNXM4872 Vitamin K Vitamin K C11H7O2R 172 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C1=C(C)C(=O)c2c(C1=O)cccc2 28384;10009;27301;27307 C01628 cpd11905 MNXM10887 Wax ester Wax ester CO2R2 44.01 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 10036;13221 C01629 Wax-Esters cpd11906 MNXM89576 trnaala tRNA(Ala) C10H12N5O3R 251 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379729;379731 29170;10672;15166 C01635 trnaala ALA-tRNAs cpd11907 MNXM90751 trnaarg tRNA(Arg) C10H12N5O3R 251 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379704;379727 29171;10673;15167 C01636 trnaarg ARG-tRNAs cpd11908 MNXM90665 trnaasn tRNA(Asn) C10H12N5O3R 251 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379699;379722 29172;10674;15168 C01637 trnaasn ASN-tRNAs cpd11909 MNXM90752 trnaasp tRNA(Asp) C10H12N5O3R 251 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379711;379715 29186;10675;15169 C01638 trnaasp ASP-tRNAs cpd11910 MNXM162355 trnacys tRNA(Cys) C10H12N5O3R 251 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379714;379725 29167;10678;15173 C01639 trnacys CYS-tRNAs cpd11911 MNXM71 trnagln tRNA(Gln) C10H12N5O3R 251 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379740;379748 29168;10679;15174 C01640 trnagln GLN-tRNAs cpd11912 MNXM90886 trnaglu tRNA-Glu C10H12N5O3R 251 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379754;379778 29175;10680;15175 C01641 trnaglu GLT-tRNAs cpd11913 MNXM90340 trnagly tRNA(Gly) C10H12N5O3R 251 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379766;379770 29176;10681;15177 C01642 trnagly GLY-tRNAs cpd11914 MNXM90878 trnahis tRNA(His) C10H12N5O3R 251 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379752;379758 29178;10682;15178 C01643 trnahis HIS-tRNAs cpd11915 MNXM90879 trnaile tRNA(Ile) C10H12N5O3R 251 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379739;379750 29174;10683;15179 C01644 trnaile ILE-tRNAs cpd11916 MNXM90880 trnaleu tRNA(Leu) C10H12N5O3R 251 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379771;379788 29169;10684;15180 C01645 trnaleu LEU-tRNAs cpd11917 MNXM90881 trnalys tRNA(Lys) C10H12N5O3R 251 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379747;379776 29185;10685;15181 C01646 trnalys LYS-tRNAs cpd11918 MNXM90882 trnamet tRNA(Met) C10H12N5O3R 251 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379741;379742;5603441;5603445 29173;10686;15182 C01647 trnamet Elongation-tRNAMet cpd11919 MNXM90753 trnaphe tRNA(Phe) C10H12N5O3R 251 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379760;379767 29184;10687;15183 C01648 trnaphe PHE-tRNAs cpd11920 MNXM90667 trnapro tRNA(Pro) C10H12N5O3R 251 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379768;379775 29177;10688;15184 C01649 trnapro PRO-tRNAs cpd11921 MNXM91028 trnaser tRNA(Ser) C10H12N5O3R 251 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379761;379762 29179;10689;15186 C01650 trnaser SER-tRNAs cpd11922 MNXM90883 trnathr tRNA(Thr) C10H12N5O3R 251 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379749;379791 29180;10690;15187 C01651 trnathr THR-tRNAs cpd11923 MNXM90755 trnatrp tRNA(Trp) C10H12N5O3R 251 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379763;379774 29181;10691;15188 C01652 trnatrp TRP-tRNAs cpd11924 MNXM90885 trnaval tRNA(Val) C10H12N5O3R 251 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379735;379793 29183;10694;15191 C01653 trnaval VAL-tRNAs cpd11925 MNXM94074 1,6-Mannan 1,6-Mannan C6H10O5 164 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@H]1O[C@H](*)[C@H]([C@H]([C@@H]1O)O)O C01654 cpd11926 MNXM8239 3-Oxo acid 3-Oxo acid C3HO3R2 87 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC(=O)* 35973 C01656 A-3-OXO-ACID;CPD-12642 cpd11927 MNXM491036 Acid amide Acid amide CHNOR2 45 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)* 2427 C01658 cpd11928 MNXM151925 Alkylamide Alkylamide CH2NOR 45 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)N 2586 C01663 cpd11929 MNXM64000 Alkylamine Alkylamine H2NR 17 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH3+] 13759;2587;17664;66885 C01664 Alkylamines cpd11930 MNXM93202 Bacitracin Bacitracin C63H97N14O14S 1305 ModelSEED -1 1 0 null 0 -337.03 7.29843 null null null null cpd11931 MNXM48333 Cytochrome Cytochrome null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 4056 cytcc cpd11932 MNXM4556 D-Ribonate D-Ribonate C5H9O6 166 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@H](C(=O)[O-])O)O)O QXKAIJAYHKCRRA-BXXZVTAOSA-M HMDB00867 17773;13010;21076;4232;58492;59454;21077 InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4-/m1/s1 C01685 CPD-373 cpd11933 MNXM88355 Tylosin B Tylosin B null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CC[C@H]1C[C@@H](C)C(=O)/C=C/C(=C/[C@@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)[NH+](C)C)O)C)O)CC)CO[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1OC)OC)O)/C 4452 C01687 CPD-15955 cpd11934 MNXM49213 Detergents Detergents null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11935 MNXM2674 Ferredoxin Ferredoxin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 5017 C01695 cpd11936 MNXM8630 Galactogen Galactogen C18H32O16 504 ModelSEED 0 1 0 null 0 -535.24 4.52507 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@H]1O)O)O 16883;14288;5253 C01698 Galactogen cpd11937 MNXM93437 Glycogenin Glycogenin C10H10N2O3R2 208 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)* C01702 GLYCOGENIN cpd11938 MNXM55859 Haloalkene Haloalkene C2H2RX 28 ModelSEED 0 1 0 null 0 10000000 10000000 null null null */C=C/* 5610 C01706 cpd11939 MNXM56032 Hemiacetal Hemiacetal CH2O2R2 48 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[CH](O)* 5653 C01707 cpd11940 MNXM4007 Hemoglobin Hemoglobin C34H30FeN4O4R 0 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null 8847691 35143;5656 C01708 Hemoglobins cpd11941 MNXM18807 Kallikrein Kallikrein null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C01715 cpd11942 MNXM59637 Lactenocin Lactenocin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 6352 C01723 CPD-15954 cpd11943 MNXM61458 Mercaptide Mercaptide HgR2S2 267 ModelSEED 1 1 0 null 0 10000000 10000000 null null null null 6764 cpd11944 MNXM4741 Nocardicin E Nocardicin E C19H16N3O7 398 ModelSEED -1 1 0 null 0 -158.27 3.92249 null null null [O-]/N=C(\C(=O)N[C@H]1CN(C1=O)[C@H](c1ccc(cc1)O)C(=O)[O-])/c1ccc(cc1)O NMMOYDKOFASOBV-HKHZIIAMSA-L 29091;14663;25571;33012;58610;77885 InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/p-2/b21-15-/t14-,16+/m0/s1 C01739;C17354 CPD-9417;NOCARDICIN-E cpd11945 MNXM82613 Spiramycin Spiramycin C43H73N2O14R 842 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CC[C@H]1C[C@@H](C)[C@H](/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)[NH+](C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)O)O)OC)O*)C)O[C@H]1CC[C@@H]([C@H](O1)C)[NH+](C)C ACTOXUHEUCPTEW-KWBWCIJSSA-P 85260;45589;9236 InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/p+2/b13-12+,16-14+/t24-,25-,26+,27-,28+,29+,30+,31-,32+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-/m1/s1 C01754 CPD-13983 cpd11946 MNXM88225 Troponin I Troponin I null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11947 MNXM92695 tRNA TpsiC tRNA TpsiC C20H28N2O21P3R2 727 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)*)[O-])[C@H](O[C@H]1n1cc(C)c(=O)[nH]c1=O)COP(=O)(O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)*)[O-] C03446 cpd11948 MNXM2439 tRNA UpsiC tRNA UpsiC C19H26N2O21P3R2 713 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)*)[O-])[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)*)[O-] 16090;10655;15148 C01764 cpd11949 MNXM90943 algn Alginate C6H8O6 178 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1[CH](O[C@H]([C@H]([C@H]1O)O)*)C(=O)[O-] cpd11950 MNXM10567 Actinomycin Actinomycin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)c1ccc(c2c1nc1c(o2)c(C)c(=O)c(c1C(=O)N*)N)C 15369;13723;22220;2445 C01775 cpd11951 MNXM45441 Capreomycin Capreomycin C19H30N12O6R2 524 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+]C[C@H]1NC(=O)[C@@H](C*)NC(=O)[C@@H]([NH3+])CNC(=O)[C@@H](NC(=O)/C(=C/NC(=O)N)/NC1=O)[C@H]1CC=N[CH](N1)N HMDB14459 3371 C01790 CAPREOMYCIN cpd11952 MNXM48843 Deazaflavin Deazaflavin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1nc(=O)c2c(n1)[nH]c1c(c2)cccc1 KWHWFTSHDPJOTG-UHFFFAOYSA-M 4342 InChI=1S/C11H7N3O2/c15-10-7-5-6-3-1-2-4-8(6)12-9(7)13-11(16)14-10/h1-5H,(H2,12,13,14,15,16)/p-1 C01800 CPD0-2565 cpd11953 MNXM4769 Diphthamide Diphthamide C14H23N6O3R2 325 ModelSEED 1 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@H](Cc1c[nH]c(n1)CC[C@H]([N+](C)(C)C)C(=O)N)NC(=O)* 16692;14757;41889;64617;7994;57862 C02872 DIPHTHAMIDE cpd11954 MNXM54362 Ganglioside Ganglioside null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 28892;26669;36525;5274 cpd11955 MNXM55143 Glucomannan Glucomannan C24H42O21 666 ModelSEED 0 1 0 null 0 -693.72 6.03434 null null null OC[C@H]1O[C@@H](O[CH]2[C@@H](CO)O[C@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O 17020;11105;11106;18834;24263;283;5410 C01810 Glucomannans cpd11956 MNXM526189 Haloalcohol Haloalcohol CH2ORX 32 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(O)* 5609 C01813 cpd11957 MNXM55953 Heavy metal Heavy metal null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11958 MNXM57998 Isolichenin Isolichenin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11959 MNXM7493 lpp Lipoprotein C19H35NO2R2S 343 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 6495 C01834 lpp cpd11960 MNXM64520 Neurotensin Neurotensin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null PCJGZPGTCUMMOT-UHFFFAOYSA-O 7542 InChI=1S/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(H,91,111)(H,92,107)(H,93,109)(H,94,108)(H,95,114)(H,96,115)(H,97,112)(H,104,105)(H,118,119)(H4,81,82,85)(H4,83,84,86)/p+1 C01836 C01836 cpd11961 MNXM160493 Polyproline Polyproline C15H22N3O4 308 ModelSEED -1 1 0 null 0 -74.98 2.79173 null null null [O-]C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1 SBVPYBFMIGDIDX-SRVKXCTJSA-N 73647 InChI=1S/C15H23N3O4/c19-13(10-4-1-7-16-10)17-8-2-5-11(17)14(20)18-9-3-6-12(18)15(21)22/h10-12,16H,1-9H2,(H,21,22)/t10-,11-,12-/m0/s1 cpd11962 MNXM10814 beta-Lactam beta-Lactam null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 35627;10426;22845 C01866 Beta-Lactams cpd11963 MNXM21985 tau-Protein tau-Protein null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C01867 Tau-proteins cpd11964 MNXM13900 1-Haloalkane 1-Haloalkane CH2RX 16 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C* 18060;11259;627 C01872 1-Haloalkanes cpd11965 MNXM30544 2,5-Arabinan 2,5-Arabinan null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 28535;19366;925 cpd11966 MNXM40073 aces Acetic ester C2H3O2R 60 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC(=O)C 47622;13244;13799;22189;2406 C01883 aces cpd11967 MNXM4434 Acyldolichol Acyldolichol C26H43O2R 388 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH](CCOC(=O)*)CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C 16030;13729;22228;2464 C01884 ACYLDOLICHOL cpd11969 MNXM96340 Alkylnitrile Alkylnitrile CNR 27 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C#N 2590 C01887 cpd11970 MNXM10734 Arabinoxylan Arabinoxylan C5H7O5R 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1CO[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)* 28427;22602;2797 C01889 Arabinoxylan cpd11971 MNXM93198 Aryl alcohol Aryl alcohol C6HOR5 94 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11972 MNXM46032 Cellodextrin Cellodextrin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)* 3523;23062 C01898 Cellodextrins cpd11973 MNXM7311 Dinucleotide Dinucleotide C10H16O13P2R2 408 ModelSEED -2 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])[O-] 47885;13207;23823;4626 C01910 cpd11974 MNXM7375 Gentamicin C Gentamicin C C19H37N5O7R2 449 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H]([NH3+])C[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@]([C@@H]([C@H]1O)[NH2+]C)(C)O)[NH3+])[NH3+])* 28417;14294;24208;5308;75616 C01918 GENTAMICIN-C cpd11975 MNXM7418 Heteroglycan Heteroglycan null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 16966;14394;24534;5688 C01923 Heteroglycans cpd11976 MNXM60163 cbs_352 Maltodextrin C24H42O21 666 ModelSEED 0 1 0 null 0 -693.72 6.03434 null null null OC[C@H]1O[C@H](O*)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)*)O)O HMDB37138 18398;14514;25139;6666;25140 C01935;C00718 Maltodextrins cpd11977 MNXM64526 Neutral salt Neutral salt null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11978 MNXM129805 Polyarginine Polyarginine C18H40N12O4 488 ModelSEED 2 1 0 null 0 10000000 10000000 null null null NC(=[NH2+])NCCC[C@@H](C(=O)N[C@H](C(=O)[O-])CCCNC(=[NH2+])N)NC(=O)[C@H](CCCNC(=[NH2+])N)[NH3+] 53534;8302 C01952 cpd11979 MNXM5935 Steryl ester Steryl ester C18H27O2R 276 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)O[CH]1CC[CH]2[CH](C1)CC[CH]1[CH]2CC[CH]2[CH]1CCC2 35915;13220;15115;26770;26772;9268;9269 C01958 Steryl-Esters cpd11980 MNXM84002 Tetrapeptide Tetrapeptide C8H9N4O5R4 245 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C([CH](NC(=O)[CH](NC(=O)[CH]([NH3+])*)*)*)N[CH](C(=O)[O-])* 48030;26931;9500 C01960 Tetrapeptides cpd11981 MNXM7499 m7G(5')pppAm m7G(5')pppAm C32H43N10O29P5R2 1188 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CO[C@@H]1[C@H](OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)*)[O-])O)*)[O-])[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c[n+](c2c1nc(N)[nH]c2=O)C)[O-])[O-])[O-] 17851;10591;14545;25101 m7G5-pppAm-mRNAs cpd11982 MNXM60850 m7G(5')pppAn m7G(5')pppAn null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 27746;10592;25102 cpd11983 MNXM60851 m7G(5')pppGn m7G(5')pppGn null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 28166;10593;25103 cpd11984 MNXM75172 Phosphoamide Phosphoamide HNO3PR2 96 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 27577;26050;37718;8144 cpd11985 MNXM3723 tRNA guanine tRNA guanine C20H27N5O20P3R2 752 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)*)[O-])[C@H](O[C@H]1n1cnc2c1nc(N)[nH]c2=O)COP(=O)(O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)*)[O-] 17022;10667;15159 C01977 cpd11986 MNXM13168 tRNA queuine tRNA queuine C27H37N5O22P3R2 878 ModelSEED -3 1 0 null 0 10000000 10000000 null null null Nc1[nH]c(=O)c2c(n1)n(cc2C[NH2+][C@H]1C=C[C@@H]([C@@H]1O)O)[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])COP(=O)(O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)*)[O-] 16969;10670;15161 C01978 cpd11987 MNXM9672 11-Oxosteroid 11-Oxosteroid C19H30O2 290 ModelSEED 0 1 0 null 0 -42.82 7.18123 null null null null 47787;13773;19127;725 C01985 11-Oxosteroids cpd11988 MNXM514 4-Hydroxyacid 4-Hydroxyacid C4H7O3 103 ModelSEED -1 1 0 null 0 -119.74 0.312372 null null null null SJZRECIVHVDYJC-UHFFFAOYSA-M HMDB00710;HMDB15507 880041 16724;12006;20401;30830;1860;20402;386065 InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)/p-1 C00989;C01991 ghb 4-HYDROXY-BUTYRATE cpd11989 MNXM41967 AMP-ubiquitin AMP-ubiquitin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11990 MNXM4614 Acetylhistone Acetylhistone C9H15N3O3R2 215 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCCNC(=O)C C01997 cpd11991 MNXM7048 Alkyl sulfate Alkyl sulfate O4RS 97 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *OS(=O)(=O)[O-] 25704;29281;13810;22325;2583;58958;83414 C02000 Organo-Sulfates cpd11992 MNXM42038 Anaphylatoxin Anaphylatoxin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11993 MNXM2975 Anthocyanidin Anthocyanidin C15H8O5R2 270 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]c1cc2oc(c3cc(*)c(c(c3)*)O)c(cc2c(=[O+])c1)[O-] 16366;13837;22572;2751;38695 C02003 cpd11994 MNXM42715 Artiopeptin I Artiopeptin I null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11995 MNXM45116 C3 convertase C3 convertase null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd11996 MNXM45836 Catecholamine Catecholamine C8H9NO2R2 153 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+]C[CH](c1ccc(c(c1)O)O)* 33567;23056;3468 C02012 cpd11997 MNXM47691 ACTH ACTH null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null IDLFZVILOHSSID-OVLDLUHVSA-O 3892 InChI=1S/C207H308N56O58S/c1-108(2)89-140(186(302)240-135(69-74-163(279)280)182(298)254-149(204(320)321)94-117-43-20-15-21-44-117)250-193(309)152-54-35-86-262(152)202(318)147(92-116-41-18-14-19-42-116)252-171(287)114(11)230-175(291)132(66-71-160(273)274)234-170(286)113(10)231-191(307)150(105-265)255-183(299)136(70-75-164(281)282)241-190(306)146(98-165(283)284)249-180(296)133(67-72-161(275)276)235-169(285)112(9)229-157(270)101-225-174(290)145(97-156(213)269)251-194(310)153-55-36-87-263(153)203(319)148(93-119-60-64-123(268)65-61-119)253-199(315)167(110(5)6)257-185(301)129(49-26-30-79-210)243-198(314)168(111(7)8)259-196(312)155-57-38-85-261(155)201(317)139(53-34-83-223-207(218)219)244-178(294)130(51-32-81-221-205(214)215)237-177(293)128(48-25-29-78-209)236-176(292)127(47-24-28-77-208)232-158(271)103-227-197(313)166(109(3)4)258-195(311)154-56-37-84-260(154)200(316)138(50-27-31-80-211)233-159(272)102-226-173(289)143(95-120-99-224-126-46-23-22-45-124(120)126)247-179(295)131(52-33-82-222-206(216)217)238-187(303)142(90-115-39-16-13-17-40-115)246-189(305)144(96-121-100-220-107-228-121)248-181(297)134(68-73-162(277)278)239-184(300)137(76-88-322-12)242-192(308)151(106-266)256-188(304)141(245-172(288)125(212)104-264)91-118-58-62-122(267)63-59-118/h13-23,39-46,58-65,99-100,107-114,125,127-155,166-168,224,264-268H,24-38,47-57,66-98,101-106,208-212H2,1-12H3,(H2,213,269)(H,220,228)(H,225,290)(H,226,289)(H,227,313)(H,229,270)(H,230,291)(H,231,307)(H,232,271)(H,233,272)(H,234,286)(H,235,285)(H,236,292)(H,237,293)(H,238,303)(H,239,300)(H,240,302)(H,241,306)(H,242,308)(H,243,314)(H,244,294)(H,245,288)(H,246,305)(H,247,295)(H,248,297)(H,249,296)(H,250,309)(H,251,310)(H,252,287)(H,253,315)(H,254,298)(H,255,299)(H,256,304)(H,257,301)(H,258,311)(H,259,312)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,320,321)(H4,214,215,221)(H4,216,217,222)(H4,218,219,223)/p+1/t112-,113-,114-,125-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,166-,167-,168-/m0/s1 C02017 cpd11998 MNXM94757 D-Galactoside D-Galactoside C6H11O6R 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O 20961;4143 C02023 cpd11999 MNXM4566 Deoxylimonate Deoxylimonate C26H31O8 471 ModelSEED -1 1 0 null 0 -215.34 6.89925 null null null [O-]C(=O)C[C@H]1C(C)(C)O[C@@H]2C1(COC(=O)C2)[C@H]1CC[C@@]2(C(=C1C)CC(=O)O[C@H]2c1cocc1)C NLNLACOJSWLNHE-DYNITIQCSA-M 17133;14117;23632;4415;58024 InChI=1S/C26H32O8/c1-14-16(5-7-25(4)17(14)9-22(30)33-23(25)15-6-8-31-12-15)26-13-32-21(29)11-19(26)34-24(2,3)18(26)10-20(27)28/h6,8,12,16,18-19,23H,5,7,9-11,13H2,1-4H3,(H,27,28)/p-1/t16-,18-,19-,23-,25+,26+/m0/s1 C02027 DEOXYLIMONATE cpd12000 MNXM477 Dicarboxylate Dicarboxylate C3H2O4 102 ModelSEED -2 1 0 null 0 -164.58 0.238732 null null null [O-]C(=O)CC(=O)[O-] OFOBLEOULBTSOW-UHFFFAOYSA-L HMDB00691 15792;14563;25130;44151;30794;25132;44060;6660;30795 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2 C00383 malon MALONATE cpd12001 MNXM92324 G(5')pppR-RNA G(5')pppR-RNA C25H34N5O29P5R3 1026 ModelSEED -5 1 0 null 0 10000000 10000000 null null null Nc1[nH]c(=O)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])O)*)[O-])O)*)[O-])[O-])[O-] C02031 cpd12002 MNXM156429 glp Glycylpeptide C4H7N2O3R 132 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](NC(=O)C[NH3+])* 16462;14365;5505;57780 C02038 glp GLYCYL-PEPTIDE cpd12003 MNXM697 leutrna L-Leucyl-tRNA C16H24N6O4R 365 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OC(=O)[C@H](CC(C)C)[NH3+])n1cnc2c1ncnc2N)[O-])O)*)[O-])O)* 379757;379773 16624;13133;13134;6262 C02047 leutrna cpd12004 MNXM2251 Limit dextrin Limit dextrin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 189108 28912;25039;6462 C02049 cpd12005 MNXM998 lpro Lipoylprotein CHRS2 78 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)CCCC[CH]1CCSS1 15804;14523;6500 C02051 lpro cpd12006 MNXM61073 Man5(GlcNAc)3 Man5(GlcNAc)3 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 28382;21433;6677 cpd12007 MNXM61074 Man9(GlcNAc)2 Man9(GlcNAc)2 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 28405;21434;6678 cpd12008 MNXM96375 N-Acylglycine N-Acylglycine C3H3NO3R 102 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *C(=O)NCC(=O)[O-] 16180;12484;21660;7238;57670 C02055 CPD-426 cpd12009 MNXM9009 Peptidyl-tRNA Peptidyl-tRNA C19H27N2O18P2R5 638 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OC(=O)[C@@H](NC(=O)[C@@H]([NH3+])*)*)O)*)[O-])O)*)[O-])O)* 8015 C02056 cpd12010 MNXM20530 Phosphoramide Phosphoramide HNO3PR2 96 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *NP(=O)([O-])[O-] 17102;14827;26076;8162 C02058 cpd12011 MNXM723084 Plastoquinone Plastoquinone C13H16O2 204 ModelSEED 0 1 0 null 0 -7.32 2.25223 null null null CC(=CCC1=CC(=O)[CH](C(=C)C1=O)C)C VBFJJMPOYIKNHB-UHFFFAOYSA-N 80663 InChI=1S/C13H16O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7H,6H2,1-4H3 C16694 cpd12012 MNXM78138 Prokallikrein Prokallikrein null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12013 MNXM78331 Protein alanine Protein alanine C4H6N2O2R2 116 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)C 8559 C02065 cpd12014 MNXM79614 Pseudonigeran Pseudonigeran null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 26362 cpd12015 MNXM21520 Putidaredoxin Putidaredoxin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 14971;17644;8649 C02069 cpd12016 MNXM81012 RNA (poly(C)) RNA (poly(C)) C27H35N9O19P2 851 ModelSEED -2 1 0 null 0 -700.64 5.77802 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)[O-])O)n1ccc(nc1=O)N)[O-])O)n1ccc(nc1=O)N 8757 C02072 cpd12017 MNXM12897 RNA(circular) RNA(circular) C15H24O18P3R3 588 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@H]2[C@H]([C@H]1O)OP(=O)([O-])OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@@H]1[C@@H](OP(=O)(OC2)[O-])[C@@H](O)[C@@H](O1)*)[O-])O)* 8762 C02073 cpd12018 MNXM1443 Retinyl ester Retinyl ester C21H29O2R 314 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C HMDB03598 16179;15039;26540;8818;63410 C02075 All-trans-Retinyl-Esters cpd12019 MNXM22048 Thioglucoside Thioglucoside C6H11O5RS 196 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O 9553;13695 C02085 Thioglucosides cpd12020 MNXM96036 Tropine ester Tropine ester C9H14NO2R 169 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN1[CH]2CC[CH]1C[CH](C2)OC(=O)* cpd12021 MNXM89126 Xaa-ornithine Xaa-ornithine C7H13N3O3R 188 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 10054 cpd12022 MNXM92760 (5')ppPur-mRNA (5')ppPur-mRNA C15H23O22P4R3 682 ModelSEED -4 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])COP(=O)(O[C@@H]1[C@@H](COP(=O)(OP(=O)(O)[O-])[O-])O[C@H]([C@@H]1O)*)[O-] C02100 cpd12023 MNXM31487 (Glucomannan)n (Glucomannan)n null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12024 MNXM96149 (S)-2-Haloacid (S)-2-Haloacid C2H2O2RX 60 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(C(=O)[O-])* C02103 S-2-Haloacids cpd12025 MNXM32874 1-N-Hydromicin 1-N-Hydromicin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12026 MNXM34535 2,4-Dioxo acid 2,4-Dioxo acid C4HO4R2 115 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(=O)[CH](C(=O)*)* 902 C02111 cpd12027 MNXM36124 3,5-Dioxo acid 3,5-Dioxo acid C5H2O4R3 129 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](C(=O)[CH](C(=O)*)*)* 1410 C02118 cpd12028 MNXM5510 3-Acylpyruvate 3-Acylpyruvate C4H2O4R 115 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *C(=O)CC(=O)C(=O)[O-] 1447;57278 C02119 3-Acyl-pyruvates cpd12029 MNXM91102 4-Nitroanilide 4-Nitroanilide C7H5N2O3R 166 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)Nc1ccc(cc1)N(=O)=O 1909 C02125 cpd12030 MNXM92991 5'-Phospho-DNA 5'-Phospho-DNA C15H23O16P3R3 555 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null C02128 cpd12031 MNXM1999 Acyl phosphate Acyl phosphate CHO5PR 125 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *C(=O)OP(=O)([O-])[O-] 16826;13246;13725;22222;2454;37559;59918;60199 C02133 Acyl-Phosphates cpd12032 MNXM48940 Dehydropeptide Dehydropeptide C5H5N2O3R2 143 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](NC(=O)/C(=C\*)/N)* 4369 C02144 cpd12033 MNXM96077 Dialkyl ketone Dialkyl ketone COR2 30 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)* 18044;14136;23663;4485 C02146 DIALKYLKETONE-CPD cpd12034 MNXM51354 Divalent metal Divalent metal null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12035 MNXM56927 Hydroxypro-Xaa Hydroxypro-Xaa C7H10N2O4R 187 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 5811 cpd12036 MNXM89870 argtrna L-Arginyl-tRNA C16H26N9O4R 409 ModelSEED 2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OC(=O)[C@H](CCCNC(=[NH2+])N)[NH3+])n1cnc2c1ncnc2N)[O-])O)*)[O-])O)* 379708;379720 18366;13079;13080;6189 C02163 argtrna cpd12037 MNXM61535 Metal chelator Metal chelator null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12038 MNXM63619 N-Acylmuramate N-Acylmuramate C10H15NO8R 278 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)[O-])C)NC(=O)* 7239 C02173 cpd12039 MNXM1682 Oligophosphate Oligophosphate H2O6P2 162 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(OP(=O)(O)[O-])OP(=O)(O)[O-] 16529;14691;7756 C02174 OLIGOPHOSPHATE cpd12040 MNXM8975 Oxidized donor Oxidized donor null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 5359011 C00028 Acceptor cpd12041 MNXM7632 Peptidyl amide Peptidyl amide C4H7N3O2R2 131 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[C@@H](C(=O)N)NC(=O)[C@@H]([NH3+])* 15722;14762;8007 C02179 PEPTIDAMIDE-CPD cpd12042 MNXM78152 Prolyl-peptide Prolyl-peptide C7H10N2O3R 171 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)* 8458 C02186 cpd12043 MNXM149166 Protein lysine Protein lysine C7H13N3O2R2 173 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCC[NH3+] 18180;14893;8442 C02188;C16740 pcollglys Protein-L-lysine cpd12044 MNXM6406 Protein serine Protein serine C4H6N2O3R2 132 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](C(=O)N*)NC(=O)* 8572 C02189;C06395 Protein-L-serines cpd12045 MNXM83698 Tertiary amine Tertiary amine NR3 17 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N(*)* 32876;26879;9458 C02196 cpd12046 MNXM44038 beta-D-Levan beta-D-Levan C6H10O5 164 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12047 MNXM44087 beta-Endorphin beta-Endorphin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null WOPZMFQRCBYPJU-NTXHZHDSSA-S 10415 InChI=1S/C158H253N41O44S/c1-17-84(9)126(153(237)184-102(44-29-34-65-163)137(221)188-112(74-120(168)210)142(226)173-86(11)131(215)185-110(73-94-48-52-96(206)53-49-94)146(230)179-99(41-26-31-62-160)135(219)177-98(40-25-30-61-159)134(218)172-78-124(214)175-106(158(242)243)56-59-119(167)209)195-154(238)127(85(10)18-2)194-132(216)87(12)174-143(227)113(75-121(169)211)187-136(220)100(42-27-32-63-161)180-147(231)111(72-92-38-23-20-24-39-92)186-144(228)107(68-81(3)4)190-155(239)129(89(14)203)197-152(236)125(83(7)8)193-148(232)108(69-82(5)6)189-151(235)116-45-35-66-199(116)157(241)130(90(15)204)198-140(224)104(55-58-118(166)208)182-149(233)114(79-200)191-138(222)101(43-28-33-64-162)178-139(223)103(54-57-117(165)207)181-150(234)115(80-201)192-156(240)128(88(13)202)196-141(225)105(60-67-244-16)183-145(229)109(71-91-36-21-19-22-37-91)176-123(213)77-170-122(212)76-171-133(217)97(164)70-93-46-50-95(205)51-47-93/h19-24,36-39,46-53,81-90,97-116,125-130,200-206H,17-18,25-35,40-45,54-80,159-164H2,1-16H3,(H2,165,207)(H2,166,208)(H2,167,209)(H2,168,210)(H2,169,211)(H,170,212)(H,171,217)(H,172,218)(H,173,226)(H,174,227)(H,175,214)(H,176,213)(H,177,219)(H,178,223)(H,179,230)(H,180,231)(H,181,234)(H,182,233)(H,183,229)(H,184,237)(H,185,215)(H,186,228)(H,187,220)(H,188,221)(H,189,235)(H,190,239)(H,191,222)(H,192,240)(H,193,232)(H,194,216)(H,195,238)(H,196,225)(H,197,236)(H,198,224)(H,242,243)/p+5/t84-,85-,86-,87-,88+,89+,90+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,125-,126-,127-,128-,129-,130-/m0/s1 C02210 cpd12048 MNXM5965 tRNA precursor tRNA precursor C15H23O16P2R3 524 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])O)*)[O-])O)* 10668 C02211 tRNA-precursors cpd12049 MNXM6172 Aliphatic amide Aliphatic amide CHNOR2 45 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 65285 C02244 cpd12050 MNXM8266 Alkyl sulfenate Alkyl sulfenate ORS 49 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *SO 22326;2584 C02245 Alkyl-Sulfenates cpd12051 MNXM16082 Proangiotensin Proangiotensin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 2720 C02246 Angiotensinogens cpd12052 MNXM2100 Apocytochrome c Apocytochrome c C8H12N4O4R4S2 296 ModelSEED 0 1 0 null 0 10000000 10000000 null null null SC[C@@H](C(=O)N*)NC(=O)*.SC[C@@H](C(=O)N*)NC(=O)* 15697;13849;2782 C02248 apocytc cpd12053 MNXM42716 Artiopeptin III Artiopeptin III null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12054 MNXM42767 Arylhydroxamate Arylhydroxamate H2NOR 33 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NO 2864 C02252 cpd12055 MNXM7155 cll_109 CDP-acylglycerol C13H18N3O14P2R 503 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H](COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)[O-])[O-])COC(=O)* 16371;13267;20866;3267;57751 C02255 cpd12056 MNXM94648 Cereal D-glucan Cereal D-glucan C6H10O5 164 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12057 MNXM47528 Collagen type X Collagen type X null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12058 MNXM3973 Depurinated DNA Depurinated DNA C15H24O17P3R2 571 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[CH]1C[C@@H]([C@H](O1)COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])*)[O-])OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)*)[O-] 16539;14126;4438 C02270 Depurinated-DNA cpd12059 MNXM54831 Gelatin type IV Gelatin type IV null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12060 MNXM89810 glntrna Gln-tRNA(Gln) C15H21N7O5R 380 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OC(=O)[C@H](CCC(=O)N)[NH3+])n1cnc2c1ncnc2N)[O-])O)*)[O-])O)* 379753;379772 29166;13112;13344;5433 C02282 glntrna cpd12061 MNXM55954 Heavy metal ion Heavy metal ion null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12062 MNXM18682 Insulin dithiol Insulin dithiol C256H383N65O77S6 5795.57 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 5932 cpd12063 MNXM59514 L-Pro-L-boroPro L-Pro-L-boroPro null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12064 MNXM158870 O-Acylcarnitine O-Acylcarnitine C8H14NO4R 189 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@H](C[N+](C)(C)C)OC(=O)* 17387;12712;7673 C02301 cpd12065 MNXM65498 Oligoxyloglucan Oligoxyloglucan null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12066 MNXM6377 Peptidylglycine Peptidylglycine C6H8N3O4R2 188 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CNC(=O)[C@@H](NC(=O)[C@@H]([NH3+])*)* 15959;14769;8017;25921 C02303 cpd12067 MNXM5276 Phosphorylase a Phosphorylase a null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C02307 Phosphorylase-a cpd12068 MNXM4083 Phosphorylase b Phosphorylase b null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C02308 Phosphorylase-b cpd12069 MNXM77484 Poly(sialoside) Poly(sialoside) C10H15NO9R 295 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([CH]([C@@H]1O[C@](O*)(C[C@@H]([C@H]1NC(=O)*)O)C(=O)[O-])O)* cpd12070 MNXM77704 Polymannuronate Polymannuronate C6H9O7 194 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1[C@H](O[C@H]([C@H]([C@H]1O)O)*)C(=O)[O-] 27763;26190;8308 Polymannuronates cpd12071 MNXM12746 Primary diamine Primary diamine CH6N2 46 ModelSEED 0 1 0 null 0 5.7 0.667797 null null null NC[NH3+] RTWNYYOXLSILQN-UHFFFAOYSA-O 35413 InChI=1S/CH6N2/c2-1-3/h1-3H2/p+1 cpd12072 MNXM1222 Protein dithiol Protein dithiol C7H11N3O3R2S2 251 ModelSEED 0 1 0 null 0 10000000 10000000 null null null SC[C@H](C(=O)N[C@@H](C(=O)N*)CS)NC(=O)* 17999;14942;14953;8566 C02315 protdt Protein-Dithiols cpd12073 MNXM79996 PyroGlu-His-Xaa PyroGlu-His-Xaa null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12074 MNXM4802 R'C(R)S-S(R)CR' R'C(R)S-S(R)CR' C2H2R4S2 94 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(SSC(*)*)* 17412 C02318 CPD-8529 cpd12075 MNXM80527 R-CHOH-CO-CH2OH R-CHOH-CO-CH2OH C3H5O3R 90 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC(=O)[CH](O)* 8740 C02319 cpd12076 MNXM3350 R-S-Glutathione R-S-Glutathione C10H14N3O6RS 305 ModelSEED -2 1 0 null 0 10000000 10000000 null null null *SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] 17021;13430;22005;8745;90779 C02320 S-Substituted-Glutathione cpd12077 MNXM81146 Rubber Rubber C5H8 70 ModelSEED 0 1 0 null 0 10000000 1.53205 null null null *C/C=C(\C*)/C 28798;26584;8905 C02321 Rubbers cpd12078 MNXM81746 Secondary amine Secondary amine HNR2 17 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+]* 32863;26618;9078 C02324 cpd12079 MNXM683594 Thiogalactoside Thiogalactoside C6H11O5RS 196 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *S[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O 9552 C02327 cpd12080 MNXM722513 Vitamin A ester Vitamin A ester C21H29O2R 314 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C C02332 cpd12081 MNXM44075 beta-D-Xyloside beta-D-Xyloside C5H9O5R 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O 27926;10413;22815 C02337 cpd12082 MNXM92449 m7G(5')pppR-RNA m7G(5')pppR-RNA C26H37N5O29P5R3 1041 ModelSEED -4 1 0 null 0 10000000 10000000 null null null Nc1[nH]c(=O)c2c(n1)n(c[n+]2C)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])O)*)[O-])O)*)[O-])[O-])[O-] C02339 cpd12083 MNXM10576 'Activated' tRNA 'Activated' tRNA null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C02342 Activated-tRNA cpd12084 MNXM13729 (Phosphomannan)n (Phosphomannan)n C6H12O9P 260 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12085 MNXM91811 14bxyl 1,4-beta-D-Xylan C5H8O4 134 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)* C02352 cpd12086 MNXM92990 5'-Dephospho-DNA 5'-Dephospho-DNA C15H23O13P2R3 476 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)*)[O-])*)[O-])* C02374 cpd12087 MNXM38284 5-Oxoprolyl-tRNA 5-Oxoprolyl-tRNA C20H28NO18P2R3 635 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OC(=O)[CH]1CCC(=O)N1)O)*)[O-])O)*)[O-])O)* 2118 C02377 cpd12088 MNXM162743 Carboxylic ester Carboxylic ester CO2R2 46 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 33308;13204;23028;3408 Carboxylic-esters cpd12089 MNXM48336 Cytochrome b-562 Cytochrome b-562 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12090 MNXM48337 Cytochrome b-566 Cytochrome b-566 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12091 MNXM48343 Cytochrome c-553 Cytochrome c-553 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 4066 cpd12092 MNXM11158 D-Xylosylprotein D-Xylosylprotein C9H14N2O7R2 264 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O C02399 Core-Protein-L-Ser-Xyl cpd12093 MNXM50324 Dialkylarylamine Dialkylarylamine C6H5NR2 93 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N(c1ccccc1)* 23665;4487 C02401 cpd12094 MNXM72 Alkanate Alkanate CO2R 45 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)* 1500593;166213;166216;1861754;1861779;426026;6789319;6814303 25384;28868;13634;24022;4985;29067;13626;13945;23026;58657;33575;13428;13627;23027;35366;13633;24024;4984;35757;13657;25382;3407 C00060;C00162;C02403 Rtotal;Rtotal2;Rtotal3 Carboxylates;Fatty-Acids;Monocarboxylates cpd12095 MNXM11581 Fibrinopeptide B Fibrinopeptide B null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 5057 C02404 Fibrinopeptide-B cpd12097 MNXM54830 Gelatin type III Gelatin type III null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12098 MNXM55056 GlcMan9(GlcNAc)2 GlcMan9(GlcNAc)2 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 27414;21181;5378 cpd12099 MNXM55197 Glucosylated DNA Glucosylated DNA C21H33O18P2R3 638 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)*)[O-])*)[O-])* 5420 C02410 cpd12100 MNXM89763 glytrna Glycyl-tRNA(Gly) C12H16N6O4R 309 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OC(=O)C[NH3+])O)*)[O-])O)*)[O-])O)* 379781;379784 29156;14363;5503 C02412 glytrna cpd12101 MNXM783 Histone-L-lysine Histone-L-lysine C7H13N3O2R2 173 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCC[NH3+] 5738 C02415 Histone-L-lysine cpd12103 MNXM59306 L-Arginine ester L-Arginine ester C6H14N4O2R 175 ModelSEED 1 1 0 null 0 10000000 10000000 null null null *OC(=O)[C@H](CCCNC(=[NH2+])N)[NH3+] 27621;21237;6186 C02424 cpd12104 MNXM7480 L-Leucyl-protein L-Leucyl-protein C10H16N3O4R2 244 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])*)*)[NH3+])C 16661;13132;6261 C02429 cpd12105 MNXM90636 mettrna L-Methionyl-tRNA C15H22N6O4RS 383 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CSCC[C@@H](C(=O)O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O[C@@H]1[C@@H](COP(=O)(O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)*)[O-])O[C@H]([C@@H]1O)*)[O-])[NH3+] C02430 mettrna cpd12106 MNXM6320 Long-chain ester Long-chain ester C3H4O2R2 74 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *COC(=O)* 6527 C02434 Long-Chain-Esters cpd12107 MNXM7006 Methylated amine Methylated amine CH4NR 31 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+]C C02436 A-METHYLATED-AMINE cpd12108 MNXM63729 Heparamine Heparamine C12H19NO17S2 515 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)[O-])O[C@@H]1[C@@H](COS(=O)(=O)[O-])O[C@@H]([C@@H]([C@H]1O)[NH3+])O*)C(=O)[O-] 27464;21699;7264 C02440 N-DESULFOHEPARIN cpd12109 MNXM4745 O-Alkylglycerone O-Alkylglycerone C3H5O3R 90 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OCC(=O)CO 17567;12687;21942;7674 C02446 O-ALKYLGLYCERONE cpd12110 MNXM65173 O-Methylated RNA O-Methylated RNA C21H28N4O17P2R2 672 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])O)*)[O-])O)n1cnc2c1ncnc2OC 7686 C02447 cpd12111 MNXM9027 Phosphorhodopsin Phosphorhodopsin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C02456 PHOSPHORHODOPSIN cpd12112 MNXM680839 Protein Cys-Cys Protein Cys-Cys C7H11N3O3R2S2 251 ModelSEED 0 1 0 null 0 10000000 10000000 null null null SC[C@@H](C(=O)N[C@H](C(=O)N*)CS)NC(=O)* 8530 C02461 cpd12113 MNXM8231 [Glu(-Cys)]n-Gly [Glu(-Cys)]n-Gly C10H15N3O6S 305 ModelSEED -2 1 0 null 0 -212.664 1.56692 null null null SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] 131728;17726;10154;13526 C02471 cpd12114 MNXM40995 alpha-D-Fucoside alpha-D-Fucoside C6H11O5R 164 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O 27525;10230;22372 C02472 cpd12115 MNXM42463 Larab Arabinan C15H26O13 414 ModelSEED 0 1 0 null 0 -425.26 3.97394 null null null *O[C@@H]1O[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)CO[C@@H]1O[C@H]([C@@H]([C@H]1O)O)C* 22590 cpd12116 MNXM8288 alpha-L-Fucoside alpha-L-Fucoside C6H11O5R 164 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O 28349;10291;13778;22422 C02475 AN-ALPHA-L-FUCOSIDE cpd12117 MNXM7125 beta-D-Mannoside beta-D-Mannoside C6H11O6R 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O 27507;10407;22808 C02478 Beta-D-Mannosides cpd12118 MNXM96324 (R)-2-Hydroxyacid (R)-2-Hydroxyacid C2H2O3R 75 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](O)* 17893;10973;18649;309;58314 C02489 2R-hydroxy-carboxylates;D-2-hydroxyacids;R-2-Hydroxyacids cpd12119 MNXM94063 1,2-beta-D-Glucan 1,2-beta-D-Glucan C6H11O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@H]([C@@H]([CH]1O)O)O C02490 1-2-Beta-D-Glucans cpd12120 MNXM94072 1,4-beta-D-Mannan 1,4-beta-D-Mannan C6H10O5 164 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1[C@@H](CO)O[C@H]([C@H]([C@H]1O)O)* C02492 cpd12121 MNXM13855 16BDglcn 1,6-beta-D-Glucan C18H32O16 504 ModelSEED 0 1 0 null 0 -535.24 4.52507 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](O)[C@@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O FBJQEBRMDXPWNX-CFCQXFMMSA-N InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16-,17-,18-/m1/s1 C02493 1-6-beta-D-Glucan cpd12122 MNXM53154 2-Iron ferredoxin 2-Iron ferredoxin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 1176 cpd12123 MNXM10521 21-Hydroxysteroid 21-Hydroxysteroid C21H30O4 346 ModelSEED 0 1 0 null 0 -91.61 6.82165 null null null null 35344;1300;13596;19803 C02506 21-Hydroxysteroids cpd12124 MNXM14954 5S-rRNA precursor 5S-rRNA precursor C15H23O16P2R3 524 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])O)*)[O-])O)* 2136 C02521 5S-RRNA-Precursors cpd12125 MNXM94387 Aliphatic alcohol Aliphatic alcohol HOR 18 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O 2571 C02525 cpd12126 MNXM47527 Collagen type VII Collagen type VII null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12127 MNXM7293 Dialkyl phosphate Dialkyl phosphate O4PR2 97 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *OP(=O)(O*)[O-] 16648;14137;23664;4486 C02534 Dialkyl-phosphates cpd12128 MNXM51519 Dolichyl palmitate Dolichyl palmitate C41H74O2 598 ModelSEED 0 1 0 null 0 57.11 2.10648 null null null CCCCCCCCCCCCCCCC(=O)OCC[CH](CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)C 29074;14199;23884;78401 C02536 CPD-8189 cpd12129 MNXM11712 Glycogen synthase Glycogen synthase null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12130 MNXM8683 Glycosaminoglycan Glycosaminoglycan null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 18085;14361;24398;5495 C02545 Glycosaminoglycans cpd12131 MNXM156428 Glycyl amino acid Glycyl amino acid C4H6N2O3R 131 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](NC(=O)C[NH3+])* 5500 C02546 cpd12132 MNXM90842 sertrna L-Seryl-tRNA(Ser) C13H17N6O5R 338 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OC(=O)[C@H](CO)N)O)*)[O-])O)*)[O-])O)* C02553 sertrna cpd12133 MNXM90110 valtrna L-Valyl-tRNA(Val) C15H22N6O4R 351 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OC(=O)[C@H](C(C)C)[NH3+])n1cnc2c1ncnc2N)[O-])O)*)[O-])O)* 379782;379790 29164;13187;6322 C02554 valtrna cpd12134 MNXM61446 Mercurial reagent Mercurial reagent null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12135 MNXM63603 N-Acyl-L-arginine N-Acyl-L-arginine C7H13N4O3R 202 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)N[C@H](C(=O)[O-])CCCNC(=[NH2+])N 21645;7233 C02562 cpd12136 MNXM587998 N5-Alkylglutamine N5-Alkylglutamine C5H8N2O3R 145 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 7395 cpd12137 MNXM77676 Polygalacturonide Polygalacturonide C6H8O7 194 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@H]1O)O)O* 27699;26183;8304 C02579 cpd12138 MNXM90244 Primary monoamine Primary monoamine H2NR 17 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 17062;13431;8749;32877;26263;26265;8407;8409;58001;65296 C00375;C00893 Aliphatic-Amines;Primary-Amines cpd12139 MNXM1221 Protein disulfide Protein disulfide C7H9N3O3R2S2 249 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@H]1CSSC[C@H](C(=O)N1)NC(=O)* 16249;14941;14952;8565 C02582 protds Protein-Disulfides cpd12140 MNXM6401 Protein glutamine Protein glutamine C6H9N3O3R2 173 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCC(=O)N C02583 cpd12141 MNXM4816 S-Acylglutathione S-Acylglutathione C11H14N3O7RS 333 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(N[C@H](C(=O)NCC(=O)[O-])CSC(=O)*)CC[C@@H](C(=O)[O-])[NH3+] 18126;12756;22032;8943;60058 C02589 S-ACYLGLUTATHIONE cpd12142 MNXM88129 Tripsin inhibitor Tripsin inhibitor null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12143 MNXM96163 [Pyruvate kinase] [Pyruvate kinase] C4H6N2O3R2 132 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](C(=O)N*)NC(=O)* C02601 cpd12144 MNXM3535 alpha-D-Mannoside alpha-D-Mannoside C6H11O6R 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O 27535;10262;22405 C02603 Alpha-D-Mannosides cpd12145 MNXM44135 beta-L-Rhamnoside beta-L-Rhamnoside C6H11O5R 164 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O 27426;10425;22820 C02605 Beta-L-Rhamnosides cpd12146 MNXM58950 kappa-Carrageenan kappa-Carrageenan C12H17O13RS 404 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H]3CO[C@@H]2[C@H]([C@@H](O3)O*)O*)O[C@@H]([C@@H]1OS(=O)(=O)[O-])CO 10583 C02607 kappa-Carrageenan cpd12147 MNXM2295 (S)-2-Hydroxyacid (S)-2-Hydroxyacid C2H2O3R 75 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](O)* 17375;11031;18737;378;58123;61394;70794 C15565 L-2-hydroxyacids;S-2-Hydroxyacids1 cpd12148 MNXM94066 1,3-alpha-D-Glucan 1,3-alpha-D-Glucan C6H10O5 164 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1[C@H](O)[C@@H](CO)O[C@@H]([C@@H]1O)* C02616 1-3-alpha-D-Glucans cpd12149 MNXM4265 2,2-Dialkylglycine 2,2-Dialkylglycine C2H2NO2R2 74 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C([NH3+])(*)* 16228;11405;19288;859;57689 C02623 CPD-50 cpd12150 MNXM38298 5-Substituted dCMP 5-Substituted dCMP C9H12N3O7PR 306 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])n1cc(*)c(nc1=O)N 2125 C02654 cpd12151 MNXM47458 Cobra toxin Cobra toxin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12152 MNXM47522 Collagen alpha1(I) Collagen alpha1(I) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12153 MNXM8446 cpppg Coproporphyrinogen C36H44N4O8 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 15438;14019;23387;3878 cpd12154 MNXM48302 Cysteine thioether Cysteine thioether C4H5NO3RS 148 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 27532;23510;4051 cpd12155 MNXM90813 D-Glutamyl-peptide D-Glutamyl-peptide C5H8N2O3R 145 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *NC(=O)CC[C@H](C(=O)[O-])[NH3+] C02671 D-GLUTAMYL-PEPTIDE cpd12156 MNXM91164 D-Hexose phosphate D-Hexose phosphate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 15965;12992;4196 C02672 D-Hexose-Phosphate cpd12157 MNXM11554 Ferricytochrome c3 Ferricytochrome c3 null 0 ModelSEED 3 1 0 null 0 10000000 10000000 null null null null 15691;14242;5030 C02682 Cytochromes-c3-Oxidized cpd12158 MNXM91193 Ferrileghemoglobin Ferrileghemoglobin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=Cc1c(C)c2n3c1C=C1C(=C(C4=[N+]1[Fe]13[N+]3=C(C(=C(C3=C2)C)CCC(=O)C)C=c2n1c(=C4)c(c2CCC(=O)C)C)C=C)C 17423;14247;5031;90617 C02683 CPD-10494 cpd12159 MNXM8608 Ferrocytochrome c3 Ferrocytochrome c3 null 0 ModelSEED 2 1 0 null 0 10000000 10000000 null null null null 17714;14255;5042;8790 C02684 Cytochromes-c3-Reduced cpd12160 MNXM91195 Ferroleghemoglobin Ferroleghemoglobin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=Cc1c(C)c2n3c1C=C1C(=C(C4=[N+]1[Fe]13[N+]3=C(C(=C(C3=C2)C)CCC(=O)C)C=c2n1c(=C4)c(c2CCC(=O)C)C)C=C)C 17373;14258;5043 C02685 CPD-10495 cpd12161 MNXM7056 alpha-D-Glucosylglycogenin alpha-D-Glucosylglycogenin C16H20N2O8R2 370 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](Oc2ccc(cc2)C[C@@H](C(=O)N*)NC(=O)*)[C@@H]([C@H]([C@@H]1O)O)O C02687 cpd12162 MNXM55414 Glycosphingolipid Glycosphingolipid null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 5340299;5340315 24402;5498 Glycosphingolipids cpd12163 MNXM58017 Isomaltosaccharide Isomaltosaccharide C12H20O11 342 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@H]1O[C@H](OC[C@H]2O[C@H](O*)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O 6025 C02695 cpd12164 MNXM247 protrna L-Prolyl-tRNA(Pro) C15H19N6O4R 348 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OC(=O)[C@@H]1CCC[NH2+]1)O)*)[O-])O)*)[O-])O)* 379745;379746 29154;13155;6287 C02702 protrna cpd12165 MNXM96212 Myelin proteolipid Myelin proteolipid C4H6N2O3R2 132 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](C(=O)N*)NC(=O)* C02706 cpd12166 MNXM19523 Myosin heavy chain Myosin heavy chain C5H8N2O3R2 146 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@H]([C@H](O)C)NC(=O)* C02707 Myosin-heavy-chains cpd12167 MNXM12504 O-Phosphoprotamine O-Phosphoprotamine null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C02729 cpd12168 MNXM9005 Peptide tryptophan Peptide tryptophan C12H11N3O2R2 231 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)* C02732 PEPTIDE-TRYPTOPHAN cpd12169 MNXM73311 Peptidyl-L-alanine Peptidyl-L-alanine C4H6N2O2R2 116 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 27604;25910;8009 cpd12170 MNXM95570 Phosphatidyl ester Phosphatidyl ester C5H5O8PR3 227 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *OP(=O)(OC[CH](OC(=O)*)COC(=O)*)[O-] C02736 cpd12172 MNXM73306 Protein L-cysteine Protein L-cysteine C4H6N2O2R2S 148 ModelSEED 0 1 0 null 0 10000000 10000000 null null null SC[C@@H](C(=O)N*)NC(=O)* 25917 C02743 PROT-CYS cpd12173 MNXM3707 Reduced flavodoxin Reduced flavodoxin C17H21N4O9P 456 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null C02745 fldrd Reduced-flavodoxins cpd12174 MNXM1948 S-Alkyl-L-cysteine S-Alkyl-L-cysteine C3H5NO2RS 120 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([NH3+])CS* 47915;13241;22038;8949;82710 C02749 S-Alkyl-L-Cysteines cpd12175 MNXM18528 Yeast cytochrome c Yeast cytochrome c null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 18070;14407;38552;4062;5745 C00524 cytc CPD-16495 cpd12176 MNXM159891 [Glu(-Cys)]n+1-Gly [Glu(-Cys)]n+1-Gly C18H26N5O10S2 536 ModelSEED -3 1 0 null 0 -345.888 3.04801 null null null SC[C@@H](C(=O)N[C@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)NCC(=O)[O-])CS)NC(=O)CC[C@@H](C(=O)[O-])[NH3+] CGZITCMVSSNQPE-NAKRPEOUSA-L 64744 InChI=1S/C18H29N5O10S2/c19-8(17(30)31)1-3-12(24)22-11(7-35)16(29)23-9(18(32)33)2-4-13(25)21-10(6-34)15(28)20-5-14(26)27/h8-11,34-35H,1-7,19H2,(H,20,28)(H,21,25)(H,22,24)(H,23,29)(H,26,27)(H,30,31)(H,32,33)/p-2/t8-,9-,10-,11-/m0/s1 C02755 cpd12177 MNXM8238 [Xanthine oxidase] [Xanthine oxidase] null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C02756 cpd12178 MNXM41430 alpha-L-Rhamnoside alpha-L-Rhamnoside C6H11O5R 164 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O 27848;10294;22426 C02757 Alpha-L-Rhamnosides cpd12179 MNXM41481 alpha-MSH alpha-MSH null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C02758 cpd12180 MNXM10812 beta-L-Arabinoside beta-L-Arabinoside C5H9O5R 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1OC[C@@H]([C@@H]([C@H]1O)O)O 28079;10422;22818 C02761 Beta-L-arabinosides cpd12181 MNXM44148 beta-Limit dextrin beta-Limit dextrin C12H20O10 326 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O*)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)*)O)O 28560;10430;22847 C02762 cpd12182 MNXM13167 tRNA pseudouridine tRNA pseudouridine C19H26N2O21P3R2 713 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)*)[O-])[C@H](O[C@H]1c1c[nH]c(=O)[nH]c1=O)COP(=O)(O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)*)[O-] 17024;10669;15160 C02764 cpd12183 MNXM92778 (Glycerophosphate)n (Glycerophosphate)n C6H14O11P2 324 ModelSEED -2 1 0 null 0 -595.86 0.759596 null null null OC[CH](COP(=O)(OC[CH](COP(=O)([O-])[O-])O)[O-])O QOLQOWHPTBTMKS-UHFFFAOYSA-K InChI=1S/C6H16O11P2/c7-1-5(8)2-16-19(13,14)17-4-6(9)3-15-18(10,11)12/h5-9H,1-4H2,(H,13,14)(H2,10,11,12)/p-3 C02768 cpd12184 MNXM1701 1-Alkyl-sn-glycerol 1-Alkyl-sn-glycerol C3H7O3R 92 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@H](CO)O 15850;11215;11244;17662;605;653 C02773 1-ALKYL-SN-GLYCEROL cpd12185 MNXM145527 2-Lysophosphatidate 2-Lysophosphatidate C8H12O10PR2 301 ModelSEED 1 1 0 null 0 10000000 10000000 null null null null 1500580;1500604;1602447;76112 16975;11227;18993;590;17088;13726;22224;2460;57970;74916;76629;77589;78166 C00681;C03849 1ag3p_SC ACYL-SN-GLYCEROL-3P cpd12186 MNXM94197 3'-Extranucleotides 3'-Extranucleotides C15H23O16P2R3 524 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])O)*)[O-])O)* C02789 cpd12187 MNXM9938 3'-Hydroxyflavonoid 3'-Hydroxyflavonoid C15H10O3 238 ModelSEED 0 1 0 null 0 -29.08 2.16651 null null null null 27741;1346;13597;19851 C02790 3prime-Hydroxy-Flavonoids cpd12188 MNXM43243 Bacterial cell wall Bacterial cell wall null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12189 MNXM45132 C4b-binding protein C4b-binding protein null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12190 MNXM96124 Calmodulin L-lysine Calmodulin L-lysine C7H13N3O2R2 173 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCC[NH3+] C02816 cpd12191 MNXM96920 Complement factor B Complement factor B null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null complement-factor-B cpd12192 MNXM511493 Dipeptide (Xaa-Pro) Dipeptide (Xaa-Pro) C7H10N2O3R 171 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 4635 cpd12193 MNXM93459 Heparin-glucosamine Heparin-glucosamine C34H54N3O42S5 1338 ModelSEED 1 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@H]1OS(=O)(=O)[O-])O)O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@H]1NS(=O)(=O)[O-])O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO[S](=O)(O*)[O-])[C@H]([C@@H]([C@H]1NC(=O)C)O)O cpd12194 MNXM89822 tyrtrna L-Tyrosyl-tRNA(Tyr) C19H22N6O5R 415 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OC(=O)[C@H](Cc1ccc(cc1)O)N)n1cnc2c1ncnc2N)[O-])O)*)[O-])O)* 379755;379785 29161;13185;6318 C02839 tyrtrna cpd12195 MNXM19071 Linear DNA duplexes Linear DNA duplexes C30H46O26P4R6 952 ModelSEED -4 1 0 null 0 10000000 10000000 null null null null 6476 Linear-DNA-Duplexes cpd12196 MNXM86 lcacylcoa Long-chain acyl-CoA C24H37N7O17P3S 820 ModelSEED -3 1 0 null 0 -784.21 3.54855 null null null CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O QAQREVBBADEHPA-IEXPHMLFSA-J HMDB01275 192314;70843 15539;14904;14907;26295;8479;57392 InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-4/t13-,17-,18-,19+,23-/m1/s1 C00100 ppcoa PROPIONYL-COA cpd12197 MNXM63433 N-Acetyl amino acid N-Acetyl amino acid C4H5NO3R 116 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=O)N[CH](C(=O)[O-])* 21575;7105 C02847 cpd12198 MNXM7558 N-Acetyl-D-galactosaminide N-Acetyl-D-galactosaminide C8H14NO6R 221 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O 28761;21505;7113 cpd12199 MNXM5839 N-Acyl-L-amino acid N-Acyl-L-amino acid C3H2NO3R2 102 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *C(=O)N[C@H](C(=O)[O-])* 48927;13240;7232;59874 C02850 cpd12200 MNXM63604 N-Acyl-L-citrulline N-Acyl-L-citrulline C7H11N3O4R 202 ModelSEED -1 1 0 null 0 10000000 10000000 null null null NC(=O)NCCC[C@@H](C(=O)[O-])NC(=O)* 28512;21648;7235 C02851 cpd12201 MNXM63752 N-Formyl amino acid N-Formyl amino acid C3H3NO3R 102 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=CN[CH](C(=O)[O-])* 50759;21715;7276 C02853 cpd12202 MNXM62939 N3'-Acetylkanamycin N3'-Acetylkanamycin C20H35N3O11R2 495 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[C@H]1O[C@H](O[C@@H]2[C@@H](NC(=O)C)C[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@@H]2O)[NH3+])O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)* 28500;21827;7380 C02857 cpd12203 MNXM96371 N5-Acyl-L-ornithine N5-Acyl-L-ornithine C6H10N2O3R 159 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *C(=O)NCCC[C@@H](C(=O)[O-])[NH3+] 17339;12649;21843;7393;58111 C02858 N5-ACYL-L-ORNITHINE cpd12204 MNXM3515 N6-Alkylaminopurine N6-Alkylaminopurine C5H4N5R 135 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *Nc1ncnc2c1[nH]cn2 17524;12667;21880;7413 C02860 N6-Alkylaminopurine cpd12205 MNXM7606 O-D-Mannosylprotein O-D-Mannosylprotein C10H16N2O8R2 294 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OC[C@@H](C(=O)N*)NC(=O)*)[C@H]([C@H]([C@@H]1O)O)O C02863 cpd12206 MNXM158983 Oligoribonucleotide Oligoribonucleotide C15H23O16P2R3 524 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])O)*)[O-])O)* 7757 C02867 cpd12207 MNXM4076 Oxidized flavodoxin Oxidized flavodoxin C17H18N4O9P 453 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null C02869 fldox Oxidized-flavodoxins cpd12208 MNXM92541 Peptide L-aspartate Peptide L-aspartate C5H5N2O4R2 159 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CC(=O)[O-] C02871 cpd12210 MNXM73297 Peptide(Lys-, Arg-) Peptide(Lys-, Arg-) C10H17N4O4R2 259 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd12211 MNXM4793 Protoaphin aglucone Protoaphin aglucone C30H27O11 563 ModelSEED -1 1 0 null 0 -283.089 5.03196 null null null Oc1cc(O)c2c(c1)c(c1c(O)cc(c3c1C(=O)C1=C(C3=O)[C@H](O[C@@H]([C@H]1O)C)C)O)c1c(c2O)[C@@H](C)O[C@@H]([C@H]1O)C KLZOEWZFKUESNU-UYFDZFGUSA-M 15795;14954;26352;8586;77643 InChI=1S/C30H28O11/c1-8-17-23(26(35)10(3)40-8)20(13-5-12(31)6-14(32)19(13)28(17)37)21-15(33)7-16(34)22-24(21)30(39)25-18(29(22)38)9(2)41-11(4)27(25)36/h5-11,26-27,31-37H,1-4H3/p-1/t8-,9-,10-,11-,26-,27-/m1/s1 C02879 PROTOAPHIN-AGLUCONE cpd12212 MNXM79997 PyroGlu-His-Xaa-Gly PyroGlu-His-Xaa-Gly null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12213 MNXM96107 S-Aryl-L-cysteine S-Aryl-L-cysteine C3H5NO2RS 120 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([NH3+])CS* 47910;13794;8969;58717;74258 C02882;C05726 S-Substituted-L-Cysteines cpd12214 MNXM96392 S-Alkyl thiosulfate S-Alkyl thiosulfate HO3RS2 114 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SS(=O)(=O)[O-] 29289;13795;8948;58619 C02885 S-ALKYL-THIOSULFATE cpd12215 MNXM118 alpha,omega-Diamine alpha,omega-Diamine C4H12N2 88 ModelSEED 0 1 0 null 0 10.56 0.74939 null null null [NH3+]CCCC[NH3+] KIDHWZJUCRJVML-UHFFFAOYSA-P HMDB01414;HMDB60243 141350;29610 17148;14972;26405;45092;8650;326268 InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2/p+2 C00134 ptrc PUTRESCINE cpd12216 MNXM40989 alpha-D-Arabinoside alpha-D-Arabinoside C5H9O5R 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1OC[C@H]([C@H]([C@H]1O)O)O 46688;10229;22371 C02897 cpd12217 MNXM41476 alpha-Macroglobulin alpha-Macroglobulin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12218 MNXM96126 beta-D-Galactosyl-R beta-D-Galactosyl-R C6H11O6R 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O C02900 cpd12219 MNXM422 omega-Aminoaldehyde omega-Aminoaldehyde C4H9NO 87 ModelSEED 0 1 0 null 0 -23.5 0.453692 null null null O=CCCC[NH3+] DZQLQEYLEYWJIB-UHFFFAOYSA-O HMDB01080;HMDB60247 17769;11960;1785;20316;58264 InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2/p+1 C00555 4abutn 4-AMINO-BUTYRALDEHYDE cpd12220 MNXM9194 tRNA(Asp)-queuosine tRNA(Asp)-queuosine C37H51N5O31P4R4 1189 ModelSEED -4 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])O)*)[O-])O)n1cc(c2c1nc(N)[nH]c2=O)C[NH2+][C@H]1C=C[C@@H]([C@@H]1O)O)[O-])O)*)[O-])O)* 29188;10677;15171 C02905 tRNAs-Asp-with-queuosine cpd12221 MNXM9828 2-Hydroxy carboxylate 2-Hydroxy carboxylate C2H2O3R 75 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](O)* 52618;1111;13592;58896 C02929 2-Hydroxy-carboxylates cpd12223 MNXM14908 dna5mtc DNA 5-methylcytosine C20H29N3O17P3R2 678 ModelSEED -3 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@@H]([C@H](C1)OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)*)[O-])n1cc(C)c(nc1=O)N)[O-])COP(=O)([O-])[O-] 17493;13306;4295 C02967 dna5mtc 5-Methylcytosine-DNA cpd12224 MNXM48839 De-esterified pectin De-esterified pectin C24H32O25 722 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12225 MNXM1663 dhlpro Dihydrolipolprotein CH3RS2 80 ModelSEED 0 1 0 null 0 10000000 10000000 null null null SCC[CH](CCCCC(=O)N*)S 16194;14155;4570 C02972 dhlpro cpd12226 MNXM90839 asptrna L-Aspartyl-tRNA(Asp) C14H17N6O6R 366 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OC(=O)[C@H](CC(=O)[O-])[NH3+])O)*)[O-])O)*)[O-])O)* C02984 asptrna cpd12227 MNXM89752 glutrna L-Glutamyl-tRNA-Glu C15H19N6O6R 380 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OC(=O)[C@H](CCC(=O)[O-])[NH3+])n1cnc2c1ncnc2N)[O-])O)*)[O-])O)* 379744;379751 29157;13114;6232 C02987 glutrna cpd12228 MNXM89831 histrna L-Histidyl-tRNA(His) C16H20N8O4R 389 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OC(=O)[C@H](Cc1c[nH]cn1)N)O)*)[O-])O)*)[O-])O)* 379764;379786 29155;13120;6243 C02988 histrna cpd12229 MNXM89895 thrtrna L-Threonyl-tRNA(Thr) C14H19N6O5R 352 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OC(=O)[C@H]([C@@H](O)C)N)O)*)[O-])O)*)[O-])O)* 379779;379783 29163;13176;6309 C02992 thrtrna cpd12230 MNXM7044 N-Acyl-D-glucosamine N-Acyl-D-glucosamine C7H12NO6R 207 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)* 17274;12476;7226;76047;63120 C03000 CPD-270 cpd12231 MNXM63035 apep Nalpha-Acetylpeptide C6H7N2O4R2 173 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])*)* 18061;12676;7463;58364 C03011 apep cpd12232 MNXM96971 Nucleoside phosphate Nucleoside phosphate C5H9O7PR 213 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 25608 C01329 cpd12233 MNXM93721 O-Phosphotropomyosin O-Phosphotropomyosin C4H6N2O6PR2 211 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)COP(=O)([O-])[O-] C03016 cpd12234 MNXM1003 Oligoglycosylglucose Oligoglycosylglucose C6H11O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@@H]1O*)O)O 17462;14687;7748;28017;26750;26751;9251 C03018;C00369;C00721 starch CPD-8556;Starch cpd12235 MNXM162863 Protein asparagine Protein asparagine C5H7N3O3R2 159 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CC(=O)N C03021 cpd12236 MNXM4791 Protein L-citrulline Protein L-citrulline C7H12N4O3R2 202 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCNC(=O)N 1183191 C03022 PROTEIN-L-CITRULLINE cpd12237 MNXM163551 Peptide-L-methionine Peptide-L-methionine C6H10N2O2R2S 176 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCC[C@@H](C(=O)N*)NC(=O)* C03023 cpd12238 MNXM2154 Reduced flavoprotein Reduced flavoprotein H2R 2 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C03024 Reduced-Flavoproteins cpd12239 MNXM9034 Reduced plastocyanin Reduced plastocyanin CuR 0 ModelSEED 1 1 0 null 0 10000000 10000000 null null null null C03025 Plastocyanin-Reduced cpd12240 MNXM21532 Transferrin[Fe(II)]2 Transferrin[Fe(II)]2 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C03029 tfenfe2 cpd12241 MNXM10548 Glucuronide Glucuronide C6H8O7R 193 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O 15341;10404;13701;22803;83411 C03033 Beta-D-Glucuronides cpd12242 MNXM4171 (+)-Bisdechlorogeodin (+)-Bisdechlorogeodin C17H14O7 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)C1=CC(=O)C=C([C@]21Oc1c(C2=O)c(O)cc(c1)C)OC JCMPRFCVZKOFIT-KRWDZBQOSA-N 15390;10754;12;18438 InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m0/s1 C03036 CPD-1901 cpd12243 MNXM4147 (-)-Bisdechlorogeodin (-)-Bisdechlorogeodin C17H14O7 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)C1=CC(=O)C=C([C@@]21Oc1c(C2=O)c(O)cc(c1)C)OC JCMPRFCVZKOFIT-QGZVFWFLSA-N 15391;10772;18477;82 InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m1/s1 C03040 CPD-1907 cpd12244 MNXM35293 2-Methylhomogentisate 2-Methylhomogentisate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12245 MNXM37730 4-Substituted anilide 4-Substituted anilide C7H5NOR2 121 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)Nc1ccc(cc1)* 1931 C03083 cpd12246 MNXM37791 5'-Acylphosphoinosine 5'-Acylphosphoinosine C11H11N4O9PR 375 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *C(=O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2=O)[O-] 1953 C03085 cpd12247 MNXM37792 5'-Acylphosphouridine 5'-Acylphosphouridine C11H11N4O10PR 391 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=c1[nH]c(=O)c2c([nH]1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OC(=O)*)[O-] 1954 C03086 cpd12248 MNXM40237 Acylaminoacyl-peptide Acylaminoacyl-peptide null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12249 MNXM47397 Coagulation Factor IX Coagulation Factor IX null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C03101 cpd12250 MNXM47403 Coagulation Factor XI Coagulation Factor XI null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12251 MNXM93296 Cytochrome c L-lysine Cytochrome c L-lysine C7H13N3O2R2 173 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCC[NH3+] C03105 Cytochrome-c-L-lysine cpd12252 MNXM8490 D-Galactosaminoglycan D-Galactosaminoglycan null 0 ModelSEED 1 1 0 null 0 10000000 10000000 null null null null 16972;12935;20955;4138 C03106 CPD-8572 cpd12253 MNXM7319 DNA N4-methylcytosine DNA N4-methylcytosine C20H29N3O17P3R2 678 ModelSEED -3 1 0 null 0 10000000 10000000 null null null CNc1ccn(c(=O)n1)[C@H]1C[C@@H]([C@H](O1)COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])*)[O-])OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)*)[O-] 15988;13308;4297 C03110 DNA-N4-Methylcytosine cpd12254 MNXM18149 Glucuronoarabinoxylan Glucuronoarabinoxylan null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 24300;28302;24299;5426 Glucuronoarabinoxylans cpd12255 MNXM155005 cystrna L-Cysteinyl-tRNA(Cys) C13H18N6O4RS 355 ModelSEED 1 1 0 null 0 10000000 10000000 null null null SC[C@@H](C(=O)O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O[C@@H]1[C@@H](COP(=O)(O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)*)[O-])O[C@H]([C@@H]1O)*)[O-])[NH3+] 379713;379719 29152;13096;6208;74764 C03125 cystrna cpd12256 MNXM89832 iletrna L-Isoleucyl-tRNA(Ile) C16H24N6O4R 365 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[C@@H]([C@@H](C(=O)O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O[C@@H]1[C@@H](COP(=O)(O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)*)[O-])O[C@H]([C@@H]1O)*)[O-])[NH3+])C 379769;379787 29160;13128;6256 C03127 iletrna cpd12257 MNXM12133 Long-chain acid anion Long-chain acid anion C5H8O2R 101 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *CCCCC(=O)[O-] 29122;13648;6522 C03129 cpd12258 MNXM528021 Lower primary alcohol Lower primary alcohol HOR 18 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O 6547 C03130 cpd12259 MNXM4051 N-Acetyl-D-amino acid N-Acetyl-D-amino acid C4H5NO3R 116 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@@H](C(=O)[O-])* 21501;7109;58496 C03135 N-ACETYL-D-AMINO-ACID cpd12260 MNXM63544 N-Acetylcorticotropin N-Acetylcorticotropin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12261 MNXM12400 N-Methyl-L-amino acid N-Methyl-L-amino acid C3H5NO2R 88 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([NH2+]C)* 21752;7310;86139 C03148 N-Methyl-L-Amino-Acids cpd12262 MNXM64045 N2-Acylated Arg-CH2Cl N2-Acylated Arg-CH2Cl C8H15ClN4O2R 235 ModelSEED 1 1 0 null 0 10000000 10000000 null null null ClCC(=O)[CH](NC(=O)*)CCCNC(=[NH2+])N 7369 C03151 cpd12263 MNXM20039 O-Phospho-tau-protein O-Phospho-tau-protein null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C03157 O-phospho-tau-proteins cpd12264 MNXM2146 Oxidized flavoprotein Oxidized flavoprotein R 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C03161 Oxidized-Flavoproteins cpd12265 MNXM8977 Oxidized plastocyanin Oxidized plastocyanin CuR 0 ModelSEED 2 1 0 null 0 10000000 10000000 null null null null C03162 Oxidized-Plastocyanins cpd12266 MNXM77318 Poly(D-galactosamine) Poly(D-galactosamine) C6H11NO5 179 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O*)[C@@H]([C@H]([C@H]1O*)O)[NH3+] 27946;26168;8289 C03168 Poly-D-galactosamine cpd12267 MNXM20152 Transferrin[Fe(III)]2 Transferrin[Fe(III)]2 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C03179 tfenfe3 cpd12268 MNXM18195 [Glycogen-synthase D] [Glycogen-synthase D] null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C03185 Glycogen-synthases-D cpd12269 MNXM18196 [Glycogen-synthase I] [Glycogen-synthase I] null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C03186 Glycogen-synthases-I cpd12270 MNXM40 omega-Carboxyacyl-CoA omega-Carboxyacyl-CoA C24H34N7O19P3S 849 ModelSEED -4 1 0 null 0 -863.66 3.54191 null null null O=C(NCCSC(=O)CC(=O)[O-])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O LTYOQGRJFJAKNA-DVVLENMVSA-I HMDB01175 2046066;29508;977323 15531;14565;25135;43979;6661;57384 InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/p-5/t12-,17-,18-,19+,23-/m1/s1 C00083 malcoa MALONYL-COA cpd12271 MNXM91341 (5-L-Glutamyl)-peptide (5-L-Glutamyl)-peptide C9H11N3O6R2 259 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(N[C@H](C(=O)N[C@H](C(=O)[O-])*)*)CC[C@@H](C(=O)[O-])[NH3+] C03193 5-L-GLUTAMYL-PEPTIDE cpd12272 MNXM32258 1,3-beta-D-Oligoglucan 1,3-beta-D-Oligoglucan C18H32O16 504 ModelSEED 0 1 0 null 0 -535.24 4.52507 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@@H]([C@H]2O)CO)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O 531 C03200 cpd12273 MNXM90768 1-Alkyl-2-acylglycerol 1-Alkyl-2-acylglycerol C4H6O4R2 120 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@@H](OC(=O)*)CO 52595;598;19009 C03201 ak2g_cho;ak2g_hs 1-Alkyl-2-acyl-glycerol cpd12274 MNXM94284 5'-Phosphodinucleotide 5'-Phosphodinucleotide C10H16O13P2R2 408 ModelSEED -2 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])COP(=O)([O-])[O-] C03236 cpd12275 MNXM15750 ADP-D-ribosyl-acceptor ADP-D-ribosyl-acceptor null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 8938276 133202 C03245 ADP-D-Ribosyl-Acceptors cpd12276 MNXM40703 Aliphatic hydroxy acid Aliphatic hydroxy acid C2H2O3R 75 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 2573 cpd12277 MNXM41792 Amino acid(Arg-, Lys-) Amino acid(Arg-, Lys-) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12278 MNXM7084 Aryl dialkyl phosphate Aryl dialkyl phosphate C6H5O4PR2 174 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(Oc1ccccc1)O* 37558;13249;22642;2859 C03254 Aryl-Dialkyl-Phosphate cpd12279 MNXM47398 Coagulation Factor IXa Coagulation Factor IXa null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C03259 cpd12280 MNXM47399 Coagulation Factor VII Coagulation Factor VII null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C03260 cpd12281 MNXM47405 Coagulation Factor XII Coagulation Factor XII null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12282 MNXM47404 Coagulation Factor XIa Coagulation Factor XIa null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12283 MNXM57267 Inactivated bradykinin Inactivated bradykinin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12284 MNXM59119 Killer toxin precursor Killer toxin precursor null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12285 MNXM95381 fmettrna N-Formylmethionyl-tRNA C16H21N6O5RS 410 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCC[C@@H](C(=O)O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O[C@@H]1[C@@H](COP(=O)(O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)*)[O-])O[C@H]([C@@H]1O)*)[O-])NC=O 5368270;5621506 17119;12510;12597;7283 C03294 fmettrna cpd12286 MNXM7579 N3'-Acetylgentamicin C N3'-Acetylgentamicin C C21H39N5O8R2 491 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H](NC(=O)C)C[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@]([C@@H]([C@H]1O)[NH2+]C)(C)O)[NH3+])[NH3+])* 32965;12639;21825;7379;75617 C03297 N3-ACETYLGENTAMICIN-C cpd12287 MNXM12543 Oxidized putidaredoxin Oxidized putidaredoxin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 17673;14724;7843 C03302 Oxidized-Putidaredoxins cpd12288 MNXM20381 Peptidylamidoglycolate Peptidylamidoglycolate C6H8N3O5R2 204 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C([C@@H](NC(=O)[C@@H]([NH3+])*)*)N[CH](C(=O)[O-])O 18122;14768;8016 C03303 cpd12289 MNXM96980 Poliovirus polyprotein Poliovirus polyprotein null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null poliovirus-polyprotein cpd12290 MNXM93864 Protein L-isoaspartate Protein L-isoaspartate C5H5N2O4R2 159 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *NC(=O)C[C@@H](C(=O)[O-])NC(=O)* C03306 cpd12291 MNXM21941 Supercoiled plasma DNA Supercoiled plasma DNA null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Supercoiled-Plasma-DNAs cpd12292 MNXM91462 [Dinitrogen reductase] [Dinitrogen reductase] C7H14N5O2R2 202 ModelSEED 1 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCNC(=[NH2+])N C03315 Dinitrogen-reductase-L-arginine cpd12293 MNXM7064 alpha-Amino acid ester alpha-Amino acid ester C2H3NO2R2 75 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC(=O)[CH]([NH3+])* 46874;10209;13239;22441;83410 C03317 CPD-8569 cpd12294 MNXM166991 alpha-Tubulin L-lysine alpha-Tubulin L-lysine C7H13N3O2R2 173 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCC[NH3+] cpd12295 MNXM22317 (Ubiquitin)n-calmodulin (Ubiquitin)n-calmodulin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C03330 cpd12296 MNXM15349 17alpha-Hydroxysteroid 17alpha-Hydroxysteroid C19H32O2 292 ModelSEED 0 1 0 null 0 -49.38 7.18835 null null null null 35342;13585;19174;782 C03336 cpd12297 MNXM5007 5'-Acylphosphoadenosine 5'-Acylphosphoadenosine C11H12N5O8PR 374 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *C(=O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-] 16406;12058;1952;20492;60043 C03361 CPD-608 cpd12298 MNXM2091 5-L-Glutamyl amino acid 5-L-Glutamyl amino acid C7H9N2O5R 202 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(N[CH](C(=O)[O-])*)CC[C@@H](C(=O)[O-])[NH3+] 1222422;8942700;8942701 15857;12099;2084;77644 C03363 5-L-GLUTAMYL-AMINO-ACID cpd12299 MNXM15704 Acyl-protein thiolester Acyl-protein thiolester C5H4N2O3R4S 176 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12300 MNXM94364 acpho Acylglycerone phosphate C4H5O7PR 197 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(COP(=O)([O-])[O-])COC(=O)* 22231 C03372 adhap_hs cpd12301 MNXM44500 Blood group A substance Blood group A substance null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12302 MNXM44501 Blood group B substance Blood group B substance null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12303 MNXM47400 Coagulation Factor VIIa Coagulation Factor VIIa null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3777 C03378 cpd12304 MNXM47406 Coagulation Factor XIIa Coagulation Factor XIIa null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12305 MNXM11148 Complement component C2 Complement component C2 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12306 MNXM11150 Complement component C4 Complement component C4 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12307 MNXM47545 Complement receptor CR1 Complement receptor CR1 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12308 MNXM17354 DNA 6-methylaminopurine DNA 6-methylaminopurine C21H29N5O16P3R2 702 ModelSEED -3 1 0 null 0 10000000 10000000 null null null CNc1ncnc2c1ncn2[C@H]1C[C@@H]([C@H](O1)COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])*)[O-])OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)*)[O-] 16293;13307;4296 C03391 DNA-Containing-N6-Methyladenine cpd12309 MNXM54825 Gelatin chain alpha1(I) Gelatin chain alpha1(I) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12310 MNXM54826 Gelatin chain alpha2(I) Gelatin chain alpha2(I) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12311 MNXM55198 Glucosylated glycogenin Glucosylated glycogenin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null POLY-GLUCOSYLATED-GLYCOGENINS cpd12312 MNXM156426 Glycoside of aldohexose Glycoside of aldohexose C6H11O6R 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O 5496 C03400 cpd12313 MNXM89761 asntrna Asn-tRNA(Asn) C14H19N7O5R 366 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OC(=O)[C@H](CC(=O)N)N)O)*)[O-])O)*)[O-])O)* 379718;379728 29265;13084;13251;6192 C03402 asntrna cpd12314 MNXM59674 Lactosylceramide sulfate Lactosylceramide sulfate C21H40NO7S 450 ModelSEED -1 1 0 null 0 -216.6 1.66274 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)OS(=O)(=O)[O-])O)O 37986;25007;6355;78426 C03405 C03405 cpd12315 MNXM63462 N-Acetyl-beta-endorphin N-Acetyl-beta-endorphin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12317 MNXM77782 Polysulfate of charonin Polysulfate of charonin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12318 MNXM160557 Protein 5-hydroxylysine Protein 5-hydroxylysine C7H13N3O3R2 189 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CC[C@H](C[NH3+])O 8527 C03429 cpd12319 MNXM43810 beta-D-Fructofuranoside beta-D-Fructofuranoside C6H11O6R 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@@]1(O)O[C@@H]([C@H]([C@@H]1O)O)CO 10370 C03437 Beta-D-Fructofuranosides cpd12320 MNXM44141 beta-Lactam antibiotics beta-Lactam antibiotics C6H2NO3R2S 170 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1[CH](*)[CH]2N1C(=C(S2)*)C(=O)[O-] 27933;10427;22844 C03438 cpd12321 MNXM5315 tRNA containing thymine tRNA containing thymine C20H28N2O21P3R2 727 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null 17218;10666;15158 cpd12322 MNXM162490 1-Alkenyl-2-acylglycerol 1-Alkenyl-2-acylglycerol C6H8O4R2 146 ModelSEED 0 1 0 null 0 10000000 10000000 null null null */C=C\OC[CH](OC(=O)*)CO 16903;11232;593;19000 C03454 1-ALKENYL-2-ACYLGLYCEROL cpd12323 MNXM34133 2''-Nucleotidylkanamycin 2''-Nucleotidylkanamycin C23H43N4O17PR 679 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@H]2[C@H]([NH3+])C[C@@H]([C@H]([C@@H]2O)O[C@H]2O[C@H](C[NH3+])[C@H]([C@@H]([C@H]2O)O)O)[NH3+])[C@@H]([C@H]([C@@H]1O)[NH3+])OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-] 27557;19211;820 C03456 cpd12324 MNXM94129 2''-Nucleotidylsisomicin 2''-Nucleotidylsisomicin C24H44N5O13PR 642 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C[NH2+][C@@H]1[C@@H](OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)*)[O-])[C@H](OC[C@]1(C)O)O[C@H]1[C@H]([NH3+])C[C@@H]([C@H]([C@@H]1O)O[C@H]1OC(=CC[C@H]1[NH3+])C[NH3+])[NH3+] C03457 cpd12325 MNXM39835 3'-Phosphopolynucleotide 3'-Phosphopolynucleotide C15H23O19P3R3 603 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)*)[O-])O)*)[O-])O)* 1359;13196 C03463 3-Phosphopolynucleotides cpd12326 MNXM8179 5'-Phosphopolynucleotide 5'-Phosphopolynucleotide C15H23O19P3R3 603 ModelSEED -3 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])COP(=O)(O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)*)[O-] 1981 C03475 cpd12327 MNXM42458 Apyrimidinic site in DNA Apyrimidinic site in DNA null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null DNA-containing-a-Apyrimidinic-Sites cpd12328 MNXM16816 Complement component C2a Complement component C2a null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12329 MNXM16817 Complement component C2b Complement component C2b null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12330 MNXM16819 Complement component C4a Complement component C4a null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12331 MNXM507281 Cyclic secondary alcohol Cyclic secondary alcohol C7H13OR 114 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3993 cpd12332 MNXM52603 Ester of phosphinic acid Ester of phosphinic acid H2O2PR 66 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[P]=O 4860 C03497 cpd12333 MNXM75158 Ester of phosphonic acid Ester of phosphonic acid H2O3PR 82 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-][PH](=O)O* C03498 cpd12334 MNXM53145 Fc fragment of human IgA Fc fragment of human IgA null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12335 MNXM89802 phetrna L-Phenylalanyl-tRNA(Phe) C19H22N6O4R 399 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OC(=O)[C@H](Cc1ccccc1)N)O)*)[O-])O)*)[O-])O)* 379789;379792 29153;13152;6283 C03511 phetrna cpd12336 MNXM89804 trptrna L-Tryptophanyl-tRNA(Trp) C21H23N7O4R 438 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OC(=O)[C@H](Cc1c[nH]c2c1cccc2)N)n1cnc2c1ncnc2N)[O-])O)*)[O-])O)* 379759;379765 29159;13179;6312 C03512 trptrna cpd12337 MNXM93590 Monoterpenyl diphosphate Monoterpenyl diphosphate HO7P2R 176 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(O*)OP(=O)(O)[O-] C03517 Monoterpenyl-Diphosphates cpd12338 MNXM93669 N-Substituted amino acid N-Substituted amino acid C3H2NO3R2 102 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *C(=O)N[CH](C(=O)[O-])* C03523 N-Substituted-Amino-Acids cpd12339 MNXM9004 Peptide formylkynurenine Peptide formylkynurenine C12H11N3O4R2 263 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CNc1ccccc1C(=O)C[C@@H](C(=O)N*)NC(=O)* C03529 PEPTIDE-FORMYLKYNURENINE cpd12340 MNXM9008 Peptidyl-L-lysyl-peptide Peptidyl-L-lysyl-peptide C16H23N7O7R5 430 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])*)*)*)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])*)* 17018;14764;8012 cpd12341 MNXM9007 Peptidyl-allysyl-peptide Peptidyl-allysyl-peptide C16H20N6O8R5 429 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])*)*)*)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])*)* 15839;14765;8013 cpd12342 MNXM96977 Picornavirus polyprotein Picornavirus polyprotein null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null picornavirus-polyprotein cpd12343 MNXM77781 Polysulfate of cellulose Polysulfate of cellulose C6H10O11S2 324 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[CH]1[CH](COS(=O)(=O)[O-])O[CH]([CH]([CH]1O)OS(=O)(=O)[O-])* 8325 C03535 cpd12344 MNXM96107 R-S-Alanine R-S-Alanine C3H5NO2RS 120 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([NH3+])CS* 47910;13794;8969;58717;74258 C02882;C05726 S-Substituted-L-Cysteines cpd12346 MNXM8237 [Xanthine dehydrogenase] [Xanthine dehydrogenase] null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C03544 cpd12347 MNXM222 omega-Hydroxy fatty acid omega-Hydroxy fatty acid C2H3O3 75 ModelSEED -1 1 0 null 0 -122.98 0.189488 null null null [O-]C(=O)CO AEMRFAOFKBGASW-UHFFFAOYSA-M HMDB00115;HMDB03035 389822 17497;24390;42865;5475;29805;14348;24388 InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/p-1 C00160 glyclt GLYCOLLATE cpd12348 MNXM6699 2-Deoxy-alpha-D-glucoside 2-Deoxy-alpha-D-glucoside C6H11O5R 164 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1C[C@@H](O)[C@@H]([C@H](O1)CO)O 37449;1085;13590;19562 C03573 A-2-DEOXY-D-GLUCOSIDE cpd12349 MNXM8246 Actinomycinic monolactone Actinomycinic monolactone null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH]([C@H](C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)[O-])C(C)C)C)C)C(C)C)NC(=O)c1c(N)c(=O)c(c2c1nc1c(ccc(c1o2)C)C(=O)N[C@@H]1C(=O)N[C@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N([C@H](C(=O)O[C@@H]1C)C(C)C)C)C)C)O 15370;13724;22219;2447 C03597 ACTINOMYCINIC-MONOLACTONE cpd12350 MNXM16824 Complement component iC3b Complement component iC3b null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12351 MNXM53065 Fab fragment of human IgA Fab fragment of human IgA null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12352 MNXM57266 Inactivated anaphylatoxin Inactivated anaphylatoxin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12353 MNXM18929 L-Methionylaminoacyl-tRNA L-Methionylaminoacyl-tRNA C22H34N2O18P2R4S 712 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CSCC[C@@H](C(=O)N[C@H](C(=O)O[C@@H]1[C@@H](COP(=O)(O[C@@H]2[C@@H](COP(=O)(O[C@@H]3[C@@H](CO)O[C@H]([C@@H]3O)*)[O-])O[C@H]([C@@H]2O)*)[O-])O[C@H]([C@@H]1O)*)*)[NH3+] 16417;13146;6275 C03617 L-Methionylaminoacyl-tRNAs cpd12354 MNXM4671 Monocarboxylic acid amide Monocarboxylic acid amide CH2NOR 45 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)N 29347;13211;22207;25383;6977;83628 C03620 Monocarboxylic-Acid-Amides cpd12355 MNXM7581 N5-Acyl-L-ornithine ester N5-Acyl-L-ornithine ester C6H10N2O3R2 160 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC(=O)[C@H](CCCNC(=O)*)[NH3+] 16185;12650;7394;83412 C03625 N5-ACYL-L-ORNITHINE-ESTER cpd12356 MNXM64525 Neutral glycosphingolipid Neutral glycosphingolipid null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 25513;7543 cpd12357 MNXM8971 Oligosaccharide phosphate Oligosaccharide phosphate C16H27N2O14PR 503 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O*)O)NC(=O)C 16916;14693;25677;7760 C03632 GLUCOSYL3-MANNOSYL9-N-ACETYLGLUCOSA cpd12358 MNXM93793 Peptidylproline (omega=0) Peptidylproline (omega=0) C6H8N2O2R2 142 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H]1CCCN1C(=O)* 17392;14770;25927;68547;8018 C03633 CPD-8625 cpd12359 MNXM6407 Protein N-ubiquityllysine Protein N-ubiquityllysine null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 134522 C03635 PROTEIN-N-UBIQUITYL-LYSINE cpd12360 MNXM21326 Protein N5-alkylglutamine Protein N5-alkylglutamine C6H8N3O3R3 173 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)CC[C@@H](C(=O)N*)NC(=O)* C03636 Protein-N5-alkylglutamines cpd12361 MNXM5705 Protein serine D-xyloside Protein serine D-xyloside C9H14N2O7R2 264 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O 8573 C03637 cpd12362 MNXM93895 RNA 3'-terminal-phosphate RNA 3'-terminal-phosphate C15H23O19P3R3 603 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)*)[O-])O)*)[O-])O)* C03638 cpd12363 MNXM10518 [Tyrosine-3-monoxygenase] [Tyrosine-3-monoxygenase] null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C03643 cpd12364 MNXM41340 alpha-L-Arabinofuranoside alpha-L-Arabinofuranoside C5H9O5R 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO 37572;10287;22418 C03645 cpd12365 MNXM5414 1-Hydroxyalkyl-sn-glycerol 1-Hydroxyalkyl-sn-glycerol C4H9O4R 122 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](CO[CH](O)*)O 73418 C03658 1-HYDROXYALKYL-SN-GLYCEROL cpd12366 MNXM2928 2-Hydroxycarbonyl compound 2-Hydroxycarbonyl compound C2H3O2R 60 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)CO 52501;1149;13593 C03667 A-2-HYDROXYCARBONYL-COMPOUND cpd12367 MNXM35153 2-Hydroxydicarboxylic acid 2-Hydroxydicarboxylic acid C4H4O5 132 ModelSEED -2 1 0 null 0 -201 0.310287 null null null [O-]C(=O)C[CH](C(=O)[O-])O BJEPYKJPYRNKOW-UHFFFAOYSA-L HMDB00744 15595;14556;25114;25115;6650 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2 C00711 cpd12368 MNXM36226 3-Carbamoyloxymethylcephem 3-Carbamoyloxymethylcephem C10H8N3O6R2S 300 ModelSEED -1 1 0 null 0 10000000 10000000 null null null NC(=O)OCC1=C(C(=O)[O-])N2[CH](SC1)[C@](C2=O)(*)NC(=O)* 28084;1462;19970 C03674 3-CARBAMOYLOXYMETHYLCEPHEM cpd12369 MNXM12746 Alkane-alpha,omega-diamine Alkane-alpha,omega-diamine CH6N2 46 ModelSEED 0 1 0 null 0 5.7 0.667797 null null null NC[NH3+] RTWNYYOXLSILQN-UHFFFAOYSA-O 35413 InChI=1S/CH6N2/c2-1-3/h1-3H2/p+1 cpd12370 MNXM2214 apoACP apo-ACP HOR 18 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HC01161;apoACP cpd12371 MNXM910 MGDG MGDG C11H16O10R2 310 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC[C@H](OC(=O)*)COC(=O)*)[C@@H]([C@H]([C@H]1O)O)O 17615;11144;12950;16396;4151;493 C03692 D-Galactosyl-12-diacyl-glycerols cpd12372 MNXM1669 Histone N6-methyl-L-lysine Histone N6-methyl-L-lysine C8H15N3O2R2 187 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH2+]CCCC[C@@H](C(=O)N*)NC(=O)* C03702 cpd12373 MNXM93557 Lysosomal-enzyme D-mannose Lysosomal-enzyme D-mannose C6H11O6R 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O C03706 LYSOSOMAL-ENZYME-D-MANNOSE cpd12374 MNXM15406 Monoterpenol acetate ester Monoterpenol acetate ester C2H3O2R 60 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC(=O)C C03707 Monoterpenol-Acetate-Esters cpd12375 MNXM887 O-Alkylglycerone phosphate O-Alkylglycerone phosphate C3H5O6PR 169 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *OCC(=O)COP(=O)([O-])[O-] 390409;75973 17197;12688;13813;21941;73385;7675;73315;58049 C03715 akdhap_hs 1-ALKYL-GLYCERONE-3-PHOSPHATE cpd12377 MNXM93873 Protein tyrosine-O-sulfate Protein tyrosine-O-sulfate C10H9N2O6R2S 287 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@H](Cc1ccc(cc1)OS(=O)(=O)[O-])NC(=O)* C03721 cpd12378 MNXM413 Ribonucleoside diphosphate Ribonucleoside diphosphate C5H9O10P2R 292 ModelSEED -2 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(O)[O-])[O-] 17668;15046;26557;8845 C03723 Ribonucleoside-Diphosphates cpd12379 MNXM9099 S-Alkyl-L-cysteine S-oxide S-Alkyl-L-cysteine S-oxide C3H5NO3RS 136 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *S(=O)C[C@@H](C(=O)[O-])[NH3+] 28133;13242;22037;8950 C03726 S-Alkyl-L-Cysteine-S-Oxides cpd12380 MNXM14460 Single-stranded nucleotide Single-stranded nucleotide C15H23O22P4R3 682 ModelSEED -4 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)*)[O-])COP(=O)(O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)*)[O-] 9161 C03730 cpd12381 MNXM2299 (5-L-Glutamyl)-L-amino acid (5-L-Glutamyl)-L-amino acid C7H9N2O5R 202 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(N[C@H](C(=O)[O-])*)CC[C@@H](C(=O)[O-])[NH3+] 17690;10904;18583;237 C03740 5-L-GLUTAMYL-L-AMINO-ACID cpd12382 MNXM37732 4-Substituted phenylacetate 4-Substituted phenylacetate C8H6O2R 135 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)Cc1ccc(cc1)* 1933 C03768 cpd12383 MNXM8199 6-Acetyl-beta-D-galactoside 6-Acetyl-beta-D-galactoside C8H13O7R 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](COC(=O)C)[C@@H]([C@@H]([C@H]1O)O)O 28250;13616;20694;2167 C03773 6-Acetyl-Beta-D-Galactosides cpd12384 MNXM44498 Blood coagulation Factor Va Blood coagulation Factor Va null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12385 MNXM96921 Complement subcomponent C1s Complement subcomponent C1s null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null complement-subcomponent-C1s cpd12386 MNXM93334 Deoxynucleoside diphosphate Deoxynucleoside diphosphate C5H9O9P2R 276 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(OP(=O)(O)[O-])OC[C@H]1O[C@H](C[C@@H]1O)* cpd12387 MNXM19358 Microsomal-membrane protein Microsomal-membrane protein C4H6N2O3R2 132 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](C(=O)N*)NC(=O)* C03788 Microsomal-membrane-proteins cpd12388 MNXM63430 N-Acetyl-alpha-melanotropin N-Acetyl-alpha-melanotropin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12389 MNXM5235 N-Acyl-D-mannosaminolactone N-Acyl-D-mannosaminolactone C7H10NO6R 205 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1OC(=O)[C@H]([C@H]([C@@H]1O)O)NC(=O)* 17970;12481;21643;7231 C03792 CPD-154 cpd12390 MNXM2855 Peptidylproline (omega=180) Peptidylproline (omega=180) C6H8N2O2R2 142 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H]1CCCN1C(=O)* 15701;14771;25928;68548;8019 C03798 CPD-8624 cpd12391 MNXM77747 Polyprenylphosphate-glucose Polyprenylphosphate-glucose C16H28O9P 395 ModelSEED -1 1 0 null 0 -359.87 1.87386 null null null OC[C@H]1O[C@@H](OP(=O)(OC/C=C(/CCC=C(C)C)\C)[O-])[C@@H]([C@H]([C@@H]1O)O)O AROVEDSNJVIDDK-KZLBPRFTSA-M InChI=1S/C16H29O9P/c1-10(2)5-4-6-11(3)7-8-23-26(21,22)25-16-15(20)14(19)13(18)12(9-17)24-16/h5,7,12-20H,4,6,8-9H2,1-3H3,(H,21,22)/p-1/b11-7+/t12-,13-,14+,15-,16+/m1/s1 C03799 POLYPRENYLPHOSPHATE-GLUCOSE cpd12392 MNXM5911 Protein S-methyl-L-cysteine Protein S-methyl-L-cysteine C5H8N2O2R2S 162 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSC[C@@H](C(=O)N*)NC(=O)* C03800 Protein-S-methyl-L-cysteine cpd12393 MNXM79673 Pteroylpoly-gamma-glutamate Pteroylpoly-gamma-glutamate C29H29N9O12 695 ModelSEED -4 1 0 null 0 -321.76 3.94034 null null null O=C(N[CH](C(=O)N[CH](C(=O)[O-])CCC(=O)[O-])CCC(=O)[O-])CC[C@@H](C(=O)[O-])NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)[nH]c(n2)N 8631 C03801 cpd12394 MNXM21595 Ribosomal-protein L-alanine Ribosomal-protein L-alanine C3H7N2OR 88 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H]([NH3+])C C03803 Ribosomal-Protein-L-Alanines cpd12395 MNXM82875 Substituted beta-amino acid Substituted beta-amino acid null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 33705;13690;9302 C03806 CPD-8550 cpd12396 MNXM93070 [Pyruvate kinase] phosphate [Pyruvate kinase] phosphate C4H6N2O6PR2 211 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)COP(=O)([O-])[O-] C03808 cpd12397 MNXM39806 [Tyrosine aminotransferase] [Tyrosine aminotransferase] null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12399 MNXM94076 1-Acylglycerophosphoinositol 1-Acylglycerophosphoinositol C10H17O12PR 361 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@H](COC(=O)*)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)[O-] 1498733;1602420 16617;11231;18997;592 C03819 cpd12400 MNXM1613 1-Alkyl-2-acetyl-sn-glycerol 1-Alkyl-2-acetyl-sn-glycerol C5H9O4R 134 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@@H](OC(=O)C)CO 16291;11240;11497;18980;19006;596 C03820 1-O-ALKYL-2-ACETYL-SN-GLYCEROL cpd12401 MNXM4962 2-(2-Hydroxyacyl)sphingosine 2-(2-Hydroxyacyl)sphingosine C20H38NO4R 357 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[CH]([CH](NC(=O)[CH](O)*)CO)O 16456;11461;19408;964 C03823 2-2-HYDROXYACYLSPHINGOSINE cpd12402 MNXM36472 3-Hydroxymonocarboxylic acid 3-Hydroxymonocarboxylic acid C3H4O3R 89 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[CH](O)* 1549;35969 C03834 cpd12403 MNXM96334 6-Phospho-beta-D-galactoside 6-Phospho-beta-D-galactoside C6H11O9PR 259 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H]([C@@H]([C@H]1O)O)O 27887;13617;20754;2232;58534 C03847 6-Phospho-b-D-galactosides cpd12405 MNXM96922 Complement subcomponent C1s- Complement subcomponent C1s- null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12406 MNXM8495 D-Glucosyllipopolysaccharide D-Glucosyllipopolysaccharide C6H11O5R 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 27606;21012;4176 C03859 CPD-8523 cpd12407 MNXM296 dolmanp Dolichyl phosphate D-mannose C21H38O9P 465 ModelSEED -1 1 0 null 0 -353.58 1.96782 null null null OC[C@H]1O[C@@H](OP(=O)(OCC[CH](CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)C)[O-])[C@H]([C@H]([C@@H]1O)O)O HMDB00994 162681;449229 15809;14194;14201;23885;4694;57523 C03862 dolmanp cpd12408 MNXM7392 Glucuronoxylan Glucuronoxylan C21H32O18 574 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O[C@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)* 17707;14319;24305;5429;60938 C03866 Glucuronoxylans cpd12409 MNXM56511 High-mannose oligosaccharide High-mannose oligosaccharide null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12410 MNXM34804 Linoleoylphosphatidylcholine Linoleoylphosphatidylcholine C27H49NO8PR 547 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[CH](OC(=O)*)COP(=O)(OCC[N+](C)(C)C)[O-] 27629;25050;6481 C03873 cpd12411 MNXM93603 Myosin heavy-chain phosphate Myosin heavy-chain phosphate C5H8N2O6PR2 225 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@H]([C@H](OP(=O)([O-])[O-])C)NC(=O)* C03874 Myosin-heavy-chain-phosphates cpd12412 MNXM92465 Myosin light chain phosphate Myosin light chain phosphate C4H6N2O6PR2 211 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)COP(=O)([O-])[O-] C03875 CPD-8563 cpd12413 MNXM63498 N-Acetyl-beta-D-hexosaminide N-Acetyl-beta-D-hexosaminide C8H14NO6R 221 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[CH]([CH]([C@H]1NC(=O)C)O)O 28000;21596;7183 C03879 N-Acetyl-beta-D-Hexosaminides cpd12414 MNXM7575 N-Substituted aminoacyl-tRNA N-Substituted aminoacyl-tRNA C18H24NO18P2R5 609 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OC(=O)[C@@H](NC(=O)*)*)O)*)[O-])O)*)[O-])O)* 16956;12437;7339 C03880 N-Substituted-Aminoacyl-tRNA cpd12415 MNXM6352 tglp N-Tetradecanoylglycylpeptide C18H32N2O4R 341 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)[O-])* 17739;12529;65325;7346;65304;58258 C03881 tglp N-TETRADECANOYLGLYCYL-PEPTIDE cpd12416 MNXM95464 Nucleoside 5'-phosphoacylate Nucleoside 5'-phosphoacylate C6H8O8PR2 241 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *C(=O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-] C03886 cpd12417 MNXM73298 Peptide(N-Glu, Asp, Cystine) Peptide(N-Glu, Asp, Cystine) C15H19N4O10RS2 480 ModelSEED -4 1 0 null 0 10000000 10000000 null null null *[NH2+][CH](C(=O)N[CH](C(=O)N[CH](C(=O)[O-])CSSC[CH](C(=O)[O-])[NH3+])CC(=O)[O-])CCC(=O)[O-] 8004 C03890 cpd12419 MNXM77538 Poly(alpha-L-1,4-guluronate) Poly(alpha-L-1,4-guluronate) C12H16O12 354 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[CH](C(=O)[O-])[C@H]([C@@H]([C@@H]1O)O)* 27759;26169;8291 C03893 cpd12420 MNXM162979 Peptide-L-methionine (S)-S-oxide Peptide-L-methionine (S)-S-oxide C6H10N2O3R2S 192 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CC[S@@](=O)C C03895 Protein-L-methionine-S-S-oxides cpd12421 MNXM78344 Protein(N-Glu, Asp, Cystine) Protein(N-Glu, Asp, Cystine) C15H19N4O10RS2 480 ModelSEED -4 1 0 null 0 10000000 10000000 null null null null 8580 cpd12422 MNXM97270 S-(2-Hydroxyacyl)glutathione S-(2-Hydroxyacyl)glutathione C12H16N3O8RS 363 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(N[C@H](C(=O)NCC(=O)[O-])CSC(=O)[CH](O)*)CC[C@@H](C(=O)[O-])[NH3+] 17491;12753;22011;8928;71261 C03899 2-hydroxyacyl-glutathiones cpd12423 MNXM89248 Yeast alpha-factor pheromone Yeast alpha-factor pheromone null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12424 MNXM6165 alpha-N-Peptidyl-L-glutamate alpha-N-Peptidyl-L-glutamate C11H13N4O7R3 316 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H](C(=O)[O-])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])*)*)* 16401;10315;12292;22437 C03904 alpha-N-Peptidyl-LGlutamate cpd12425 MNXM8292 alpha-N-Peptidyl-L-glutamine alpha-N-Peptidyl-L-glutamine C11H15N5O6R3 316 ModelSEED -1 1 0 null 0 10000000 10000000 null null null NC(=O)CC[C@@H](C(=O)[O-])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])*)*)* 16376;10316;12293;22438 C03905 Protein-C-terminal-L-glutamine cpd12427 MNXM17214 2-Deoxystreptamine antibiotic 2-Deoxystreptamine antibiotic C6H12N2O3R2 162 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1[C@@H](O)[C@H](O*)[C@H](C[C@H]1[NH3+])[NH3+] 77452 C03922 Deoxystreptamine-Antib cpd12428 MNXM94202 3'-Phosphooligoribonucleotide 3'-Phosphooligoribonucleotide C15H23O19P3R3 603 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)*)[O-])O)*)[O-])O)* C03924 cpd12429 MNXM92019 5-Glutamyl-D-glutamyl-peptide 5-Glutamyl-D-glutamyl-peptide C10H14N3O6R 273 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null cpd12430 MNXM5624 Anthocyanidin-3-O-D-glucoside Anthocyanidin-3-O-D-glucoside C21H18O10R2 432 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(=[O+])cc3oc2c2cc(*)c(c(c2)*)O)[C@@H]([C@H]([C@@H]1O)O)O 16307;13840;22571;2754 C15539 Anthocyanidin-3-O-beta-D-glucosides cpd12431 MNXM16906 Calmodulin N6-methyl-L-lysine Calmodulin N6-methyl-L-lysine C8H15N3O2R2 187 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH2+]CCCC[C@@H](C(=O)N*)NC(=O)* C03941 cpd12432 MNXM8492 D-Galactosylglycosaminoglycan D-Galactosylglycosaminoglycan null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 16491;12951;20974;4152 C03942 D-Galactosylglycosaminoglycans cpd12433 MNXM18643 Immunoglobulin G glycopeptide Immunoglobulin G glycopeptide null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Immunoglobulin-G-Glycopeptides cpd12434 MNXM6366 Oligoglycosylglucosylceramide Oligoglycosylglucosylceramide C25H45NO8R 489 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[CH]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O*)O 17777;14688;7749 C03956 CPD-8555 cpd12435 MNXM93774 Peptide 3-hydroxy-L-aspartate Peptide 3-hydroxy-L-aspartate C5H5N2O5R2 175 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@H]([CH](C(=O)[O-])O)NC(=O)* C03957 Peptide-3-hydroxy-L-Aspartates cpd12436 MNXM10491 [RNA polymerase] [RNA polymerase] null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C03959 cpd12437 MNXM41604 alpha-xylo-1,6-beta-D-Glucose alpha-xylo-1,6-beta-D-Glucose null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12438 MNXM1614 1-Alkyl-sn-glycero-3-phosphate 1-Alkyl-sn-glycero-3-phosphate C3H7O6PR 171 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *OC[C@H](COP(=O)([O-])[O-])O 17106;11216;11245;11246;16499;18981;19015;603;654;58014 C03968 1-Alkyl-glycerol-3-phosphate;1-Alkyl-sn-glycerol-3-phosphates cpd12439 MNXM4965 2-Acyl-sn-glycerol 3-phosphate 2-Acyl-sn-glycerol 3-phosphate C4H7O7PR 199 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@@H](OC(=O)*)COP(=O)([O-])[O-] 6792472 17936;11500;19441;987;64982 C03974 2-Acyl-sn-glycerol-3-phosphates cpd12440 MNXM94199 3'-Hydroxyloligoribonucleotide 3'-Hydroxyloligoribonucleotide C15H23O16P2R3 524 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])O)*)[O-])O)* C03983 cpd12441 MNXM7041 (D-Ala1->2Gro-1-P)n (D-Ala1->2Gro-1-P)n C6H13NO7P 242 ModelSEED -1 1 0 null 0 -359.01 0.991544 null null null OC[C@H](OC(=O)[C@H]([NH3+])C)COP(=O)([O-])[O-] 15338;13750;22282;2541;60100 C03999 cpd12442 MNXM44499 Blood coagulation Factor VIIIa Blood coagulation Factor VIIIa null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C04001 cpd12443 MNXM53955 Fucosyl-asialo-agalacto-fetuin Fucosyl-asialo-agalacto-fetuin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12444 MNXM5219 Multi-methyl-branched acyl-CoA Multi-methyl-branched acyl-CoA C25H38N7O17P3RS 834 ModelSEED -3 1 0 null 0 10000000 10000000 null null null *C[CH](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C 18100;14625;25428;7019;68458 C04013 cpd12445 MNXM12348 N-Acetyl-D-galactosaminoglycan N-Acetyl-D-galactosaminoglycan null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 16186;12554;21506;7114 C04018 cpd12446 MNXM63426 N-Acetyl-alpha-D-glucosaminide N-Acetyl-alpha-D-glucosaminide C8H14NO6R 221 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O 27425;21574;7164 C04019 ALPHA_ACETYLGLUCOSAMINIDES cpd12447 MNXM75111 Phosphatidylinositol phosphate Phosphatidylinositol phosphate C11H16O16P2R2 468 ModelSEED -2 1 0 null 0 10000000 10000000 null null null *C(=O)O[CH](COP(=O)(O[CH]1[CH](O)[CH](O)[CH]([CH]([CH]1O)O)OP(=O)([O-])[O-])[O-])COC(=O)* 28765;26037;26038;8135 C04021 cpd12448 MNXM477 alpha,omega-Dicarboxylic acid alpha,omega-Dicarboxylic acid C3H2O4 102 ModelSEED -2 1 0 null 0 -164.58 0.238732 null null null [O-]C(=O)CC(=O)[O-] OFOBLEOULBTSOW-UHFFFAOYSA-L HMDB00691 15792;14563;25130;44151;30794;25132;44060;6660;30795 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2 C00383 malon MALONATE cpd12449 MNXM41510 alpha-N-Substituted L-arginine alpha-N-Substituted L-arginine C6H13N4O2R 174 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)[O-])CCCNC(=[NH2+])N 22440;10318 C04026 cpd12450 MNXM31116 (3S)-3-Hydroxyacyl-hydrolipoate (3S)-3-Hydroxyacyl-hydrolipoate C10H16O4RS2 265 ModelSEED -1 1 0 null 0 10000000 10000000 null null null SCC[C@@H](CC[C@H](C(=O)[CH](O)*)CC(=O)[O-])S 210 C04031 cpd12451 MNXM165438 1,6-beta-D-Galactosylgalactogen 1,6-beta-D-Galactosylgalactogen C24H42O21 666 ModelSEED 0 1 0 null 0 -693.72 6.03434 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@H]2O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@H]1O)O)O BBDDNJOSUSATQZ-FADNWUPWSA-N InChI=1S/C24H42O21/c25-1-5-9(27)13(31)16(34)22(42-5)39-3-7-11(29)15(33)18(36)24(44-7)45-20-12(30)8(41-21(38)19(20)37)4-40-23-17(35)14(32)10(28)6(2-26)43-23/h5-38H,1-4H2/t5-,6-,7-,8-,9+,10+,11+,12+,13+,14+,15+,16-,17-,18-,19-,20+,21-,22-,23-,24+/m1/s1 cpd12452 MNXM103135 3g12dgr_SA Glcbeta1->3acyl2Gro C11H16O10R2 310 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC[C@H](OC(=O)*)COC(=O)*)[C@@H]([C@H]([C@@H]1O)O)O 75799 C04046 3g12dgr_SA2 D-Glucosyl-12-diacyl-glycerols cpd12453 MNXM96184 Cytochrome c N6-methyl-L-lysine Cytochrome c N6-methyl-L-lysine C8H15N3O2R2 187 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH2+]CCCC[C@@H](C(=O)N*)NC(=O)* C04061 cpd12454 MNXM93460 Heparin-glucosamine 3-O-sulfate Heparin-glucosamine 3-O-sulfate C12H19NO23S4 675 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@H]1NS(=O)(=O)[O-])OS(=O)(=O)[O-])O[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@H]1OS(=O)(=O)[O-])O)O* cpd12455 MNXM56082 Heparosan-N-sulfate L-iduronate Heparosan-N-sulfate L-iduronate C12H19NO13S 419 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O*)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)*)O)NS(=O)(=O)[O-] 17174;14392;24510;5669;58041 C04073 cpd12456 MNXM95355 N-(Long-chain-acyl)ethanolamine N-(Long-chain-acyl)ethanolamine C3H6NO2R 89 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)NCCO 15897;12537;21485;7099 C04080 CPD-571 cpd12457 MNXM39805 Protein Ntau-methyl-L-histidine Protein Ntau-methyl-L-histidine C8H10N4O2R2 196 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@H](Cc1ncn(c1)C)NC(=O)* 16367;14923;43082;8557;57750 C04087 cpd12458 MNXM6439 cll_430 Stearoyl-[acyl-carrier protein] C29H55N2O8PRS 300 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)S* C04088 Stearoyl-ACPs cpd12459 MNXM13207 Ubiquitin C-terminal thiolester Ubiquitin C-terminal thiolester null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C04090 cpd12460 MNXM1580 poly-cis-Polyprenyl diphosphate poly-cis-Polyprenyl diphosphate C10H18O7P2 312 ModelSEED -2 1 0 null 0 -411.09 1.03522 null null null C/C(=C/COP(=O)(OP(=O)(O)[O-])[O-])/CCC=C(C)C GVVPGTZRZFNKDS-YFHOEESVSA-K 16172;14642;25504;7527;57665 InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/b10-7- C02569 CPD-461 cpd12461 MNXM31721 (S)-2-Hydroxymonocarboxylic acid (S)-2-Hydroxymonocarboxylic acid C2H2O3R 75 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 381 cpd12462 MNXM14177 2-alpha-D-Mannosylheteroglycan 2-alpha-D-Mannosylheteroglycan null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 509 C04097 2-Alpha-Mannosyl-Heteroglycans cpd12463 MNXM14516 3-alpha-D-Mannosylheteroglycan 3-alpha-D-Mannosylheteroglycan null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C04098 3-Alpha-Mannosyl-Heteroglycans cpd12464 MNXM92796 1,4-alpha-D-Glucooligosaccharide 1,4-alpha-D-Glucooligosaccharide C18H30O15 488 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O*)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)*)O)O C04099 CPD-8576 cpd12465 MNXM37733 4-Substituted phenylacetonitrile 4-Substituted phenylacetonitrile C8H6NR 117 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#CCc1ccc(cc1)* 1934 C04116 cpd12466 MNXM94283 5'-Phospho-RNA 3'-mononucleotide 5'-Phospho-RNA 3'-mononucleotide C15H23O22P4R3 682 ModelSEED -4 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)*)[O-])COP(=O)(O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)*)[O-] C04117 cpd12467 MNXM96158 [Isocitrate dehydrogenase (NADP+)] [Isocitrate dehydrogenase (NADP+)] C4H6N2O3R2 132 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](C(=O)N*)NC(=O)* C04125 cpd12468 MNXM19006 Low-density lipoprotein L-serine Low-density lipoprotein L-serine C4H6N2O3R2 132 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](C(=O)N*)NC(=O)* C04128 cpd12469 MNXM61375 Membrane-derived oligosaccharide Membrane-derived oligosaccharide null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12470 MNXM149105 Monoamide of a dicarboxylic acid Monoamide of a dicarboxylic acid C3H4NO3 102 ModelSEED -1 1 0 null 0 -122.14 0.532067 null null null [O-]C(=O)CC(=O)N CGJMROBVSBIBKP-UHFFFAOYSA-M 43991;32384;43988;49102 InChI=1S/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)/p-1 CPD-9326 cpd12471 MNXM63424 N-Acetyl-alpha-D-galactosaminide N-Acetyl-alpha-D-galactosaminide C8H14NO6R 221 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O 28257;21572;7162 C04134 Alpha-Acetylgalactosaminides cpd12472 MNXM96218 N-Acetyl-D-galactosaminyl-R N-Acetyl-D-galactosaminyl-R C8H14NO6R 221 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O 88142 C04135 cpd12473 MNXM5234 N-Acyl-D-glucosamine 6-phosphate N-Acyl-D-glucosamine 6-phosphate C7H12NO9PR 286 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *C(=O)N[C@H]1[CH](O)O[C@@H]([C@H]([C@@H]1O)O)COP(=O)([O-])[O-] 15993;12477;21636;7227;57599 C04136 CPD-1062 cpd12474 MNXM93809 Phospho-beta-adrenergic receptor Phospho-beta-adrenergic receptor C4H6N2O6PR2 211 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)COP(=O)([O-])[O-] C04141 cpd12475 MNXM12781 Protein glutamate methyl ester Protein glutamate methyl ester C7H10N2O4R2 188 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)CC[C@@H](C(=O)N*)NC(=O)* 8568 C04142 protein-L-glutamate-O4-methyl-ester cpd12476 MNXM78337 Protein N(omega)-Methyl-L-arginine Protein N(omega)-Methyl-L-arginine C8H16N5O2R2 216 ModelSEED 1 1 0 null 0 10000000 10000000 null null null null 8556 C04143 cpd12477 MNXM166992 alpha-Tubulin N6-acetyl-L-lysine alpha-Tubulin N6-acetyl-L-lysine C9H15N3O3R2 215 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCCNC(=O)C cpd12478 MNXM32859 rRNA containing N1-methylguanine rRNA containing N1-methylguanine C21H29N5O17P2R2 687 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)*)[O-])[C@H](O[C@H]1n1cnc2c1nc(N)n(c2=O)C)COP(=O)(O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)*)[O-] 18166;10637;15011 C04152 cpd12479 MNXM148506 rRNA containing N2-methylguanine rRNA containing N2-methylguanine C21H29N5O17P2R2 687 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CNc1[nH]c(=O)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])COP(=O)(O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)*)[O-] 18143;10638;15012 C04153 cpd12480 MNXM5920 rRNA containing N6-methyladenine rRNA containing N6-methyladenine C21H29N5O16P2R2 671 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])COP(=O)(O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)*)[O-] 18192;10639;15013 C04154 cpd12481 MNXM9185 tRNA containing 5-methylcytosine tRNA containing 5-methylcytosine C20H29N3O17P2R2 647 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)*)[O-])[C@H](O[C@H]1n1cc(C)c(nc1=O)N)COP(=O)(O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)*)[O-] 17591;10658;15150 C04155 cpd12482 MNXM9187 tRNA containing N1-methyladenine tRNA containing N1-methyladenine C21H29N5O16P2R2 671 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)*)[O-])[C@H](O[C@H]1n1cnc2c1ncn(c2=N)C)COP(=O)(O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)*)[O-] 16801;10660;15152 C04156 cpd12483 MNXM6426 tRNA containing N1-methylguanine tRNA containing N1-methylguanine C21H29N5O20P3R2 766 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)*)[O-])[C@H](O[C@H]1n1cnc2c1nc(N)n(c2=O)C)COP(=O)(O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)*)[O-] 17267;10661;15153 C04157 cpd12484 MNXM6427 tRNA containing N2-methylguanine tRNA containing N2-methylguanine C21H29N5O20P3R2 766 ModelSEED -3 1 0 null 0 10000000 10000000 null null null CNc1[nH]c(=O)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])COP(=O)(O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)*)[O-] 16306;10662;15154 C04158 cpd12485 MNXM22243 tRNA containing N6-methyladenine tRNA containing N6-methyladenine C21H29N5O16P2R2 671 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])COP(=O)(O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)*)[O-] 16642;10663;15155 C04159 tRNAs-Containing-N6-Methyladenine cpd12486 MNXM7848 tRNA containing N7-methylguanine tRNA containing N7-methylguanine C21H30N5O20P3R2 767 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)*)[O-])[C@H](O[C@H]1n1c[n+](c2c1nc(N)[nH]c2=O)C)COP(=O)(O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)*)[O-] 16262;10664;15156 C04160 cpd12487 MNXM22230 tRNA containing a thionucleotide tRNA containing a thionucleotide null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C04161 tRNA-Containing-Thionucleotide cpd12489 MNXM5086 cis-3-Decenoyl-[acyl-carrier protein] cis-3-Decenoyl-[acyl-carrier protein] C10H17ORS 186 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCC/C=C\CC(=O)S* 1480 C04180 cpd12490 MNXM11722 Glycoprotein phosphatidylinositol Glycoprotein phosphatidylinositol C17H28NO17PR2 549 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C04195 cpd12491 MNXM95059 Heparosan-N-sulfate D-glucuronate Heparosan-N-sulfate D-glucuronate C12H19NO13S 419 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O*)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)*)O)NS(=O)(=O)[O-] 17831;14391;24509;5668;58287 C04196 cpd12492 MNXM57402 Inhibitor of serine endopeptidase Inhibitor of serine endopeptidase null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12493 MNXM19102 Long-chain-fatty-acyl ethyl ester Long-chain-fatty-acyl ethyl ester C3H5O2R 74 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)OCC 13209 C04202 Long-Chain-Acyl-Ethyl-Esters cpd12494 MNXM96359 Oligosaccharide-PP-Dol Oligosaccharide-PP-Dol C41H69N2O17P2R 924 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OCC[CH](CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O*)O)NC(=O)C 15926;14198;14694;23882;25678;4692;57570 C04213 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL cpd12495 MNXM12661 Phospho-[tyrosine-3-monoxygenase] Phospho-[tyrosine-3-monoxygenase] null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C04214 cpd12496 MNXM93816 Phospholipid methylene fatty acid Phospholipid methylene fatty acid C15H23O8PR3 365 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *OP(=O)(OC[C@H](OC(=O)CCCCCCCCC(=C)*)COC(=O)*)[O-] C04215 cpd12497 MNXM36314 3-Acetylenic fatty acyl thioesters 3-Acetylenic fatty acyl thioesters C4H2OR2S 100 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C#CCC(=O)S* 1444 C04235 cpd12498 MNXM94280 5'-Dephospho-RNA 3'-mononucleotide 5'-Dephospho-RNA 3'-mononucleotide C15H23O19P3R3 603 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)*)[O-])O)*)[O-])O)* C04239 cpd12499 MNXM4550 D-Galactosyl-1,4-beta-D-glucosyl-R D-Galactosyl-1,4-beta-D-glucosyl-R C12H21O11R 342 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O*)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O 18018;12940;4145;58350 C04247 cpd12500 MNXM1411 D-Glucosaminylphosphatidylinositol D-Glucosaminylphosphatidylinositol C17H27NO17PR2 550 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@H]2[C@H](OP(=O)(OC[CH](OC(=O)*)COC(=O)*)[O-])[C@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)[NH3+] 17049;12189;12964;20998;4166;53054;57997 C04248 gpail_cho;gpail_hs CPD-1113 cpd12501 MNXM51415 DNA (containing Holliday junction) DNA (containing Holliday junction) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12502 MNXM17355 DNA containing 6-O-methylguanine DNA containing 6-O-methylguanine C21H29N5O17P3R2 718 ModelSEED -3 1 0 null 0 10000000 10000000 null null null COc1nc(N)nc2c1ncn2[C@H]1C[C@@H]([C@H](O1)COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])*)[O-])OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)*)[O-] 4299 C04250 DNA-6-O-Methyl-Guanines cpd12503 MNXM4567 Deoxylimononic acid D-ring-lactone Deoxylimononic acid D-ring-lactone C26H32O9 488 ModelSEED -2 1 0 null 0 -258.76 4.19358 null null null OC[C@@]1([C@H](CC(=O)[O-])OC([C@@H]1CC(=O)[O-])(C)C)[C@H]1CC[C@@]2(C(=C1C)CC(=O)O[C@H]2c1ccoc1)C BQKCYOXFBVKBDA-DYNITIQCSA-L 15787;14118;23633;4416;57516 InChI=1S/C26H34O9/c1-14-16(5-7-25(4)17(14)9-22(32)34-23(25)15-6-8-33-12-15)26(13-27)18(10-20(28)29)24(2,3)35-19(26)11-21(30)31/h6,8,12,16,18-19,23,27H,5,7,9-11,13H2,1-4H3,(H,28,29)(H,30,31)/p-2/t16-,18-,19-,23-,25+,26+/m0/s1 C04251 DEOXYLIMONONIC-ACID-D-RING-LACTONE cpd12504 MNXM7322 Dolichyl beta-D-mannosyl phosphate Dolichyl beta-D-mannosyl phosphate C21H38O9P 465 ModelSEED -1 1 0 null 0 -353.58 1.96782 null null null null HMDB12218 17624;14192;23881;4690;58211 CPD-171 cpd12505 MNXM2228 Electron-transferring flavoprotein Electron-transferring flavoprotein C27H30N9O15P2 0 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null C04253 cpd12506 MNXM16646 N-Formyl-L-methionylaminoacyl-tRNA N-Formyl-L-methionylaminoacyl-tRNA C23H34N2O19P2R4S 740 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CSCC[C@@H](C(=O)N[CH](C(=O)O[C@@H]1[C@@H](COP(=O)(O[C@@H]2[C@@H](COP(=O)(O[C@@H]3[C@@H](CO)O[C@H]([C@@H]3O)*)[O-])O[C@H]([C@@H]2O)*)[O-])O[C@H]([C@@H]1O)*)*)NC=O 16686;12507;7280 C04258 Charged-fMET-tRNAs cpd12507 MNXM7605 O-D-Alanyl-poly(ribitol phosphate) O-D-Alanyl-poly(ribitol phosphate) C8H16NO8P 287 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[C@@H]([C@@H]([C@@H](COP(=O)(O*)[O-])O)O)OC(=O)[C@H]([NH3+])C 16644;12707;21935;7679 C04260 CPD-70 cpd12508 MNXM90093 Protein N-pros-phosphohistidine Protein N-pros-phosphohistidine C7H7N4O5PR2 260 ModelSEED -2 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@H](Cc1cncn1P(=O)([O-])[O-])NC(=O)* C04261 cpd12509 MNXM93866 Protein N-tele-phosphohistidine Protein N-tele-phosphohistidine C7H7N4O5PR2 260 ModelSEED -2 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@H](Cc1ncn(c1)P(=O)([O-])[O-])NC(=O)* C04262 cpd12510 MNXM8284 alpha-D-Glucosyllipopolysaccharide alpha-D-Glucosyllipopolysaccharide C6H11O5R 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 27516;10251;22394 C04266 Glucosyl-Lipopolysaccharides cpd12511 MNXM92801 1,6-alpha-D-Mannosyloligosaccharide 1,6-alpha-D-Mannosyloligosaccharide C24H41O21 666 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O*)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O 16-alpha-D-Mannosyloligosaccharides cpd12512 MNXM162949 Citrate (pro-3S)-lyase (thiol form) Citrate (pro-3S)-lyase (thiol form) HRS 34 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *S C04298 cpd12513 MNXM8920 N-Long-chain-fatty-acyl-L-glutamate N-Long-chain-fatty-acyl-L-glutamate C7H8NO5R 187 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](NC(=O)C*)CCC(=O)[O-] 17583;12513;21744;7301;21745;77697 C04305 CPD-198 cpd12514 MNXM75100 ptd2meeta_SC Phosphatidyl-N-dimethylethanolamine C9H16NO8PR2 299 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH+](CCOP(=O)(OC[CH](OC(=O)*)COC(=O)*)[O-])C 17152;14798;26026;8125;52332;64427 C04308 C04308;ptd2meeta_SC CPD-160 cpd12516 MNXM12776 Protein L-isoaspartate methyl ester Protein L-isoaspartate methyl ester C6H8N2O4R2 174 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)C[C@@H](C(=O)OC)NC(=O)* 8534 C04311 cpd12517 MNXM93896 RNA terminal-2',3'-cyclic-phosphate RNA terminal-2',3'-cyclic-phosphate C15H21O18P3R3 585 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@H]2[C@@H]1OP(=O)(O2)[O-])*)[O-])O)*)[O-])O)* C04312 cpd12518 MNXM44175 beta-Substituted alpha-L-amino acid beta-Substituted alpha-L-amino acid C3H4NO2R2 88 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [NH3+][C@H](C(=O)[O-])C(*)* 10446 C04313 cpd12519 MNXM94286 5'-Phosphomonoester oligonucleotides 5'-Phosphomonoester oligonucleotides C15H23O16P3R3 555 ModelSEED -3 1 0 null 0 10000000 10000000 null null null *[C@H]1C[C@@H]([C@H](O1)COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])*)[O-])OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)*)[O-] C04328 cpd12520 MNXM6219 Citrate (pro-3S)-lyase (acetyl form) Citrate (pro-3S)-lyase (acetyl form) C2H3ORS 76 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)C C04334 cpd12521 MNXM65497 Oligosaccharide(terminal -ManGlcNAc) Oligosaccharide(terminal -ManGlcNAc) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12522 MNXM93382 EF-2 N-(ADP-D-ribosyl)diphthamide EF-2 N-(ADP-D-ribosyl)diphthamide C29H42N11O16P2R2 864 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@H](Cc1nc(n(c1)[C@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[O-])CC[C@H]([N+](C)(C)C)C(=O)N)NC(=O)* C04339 CPD-12345 cpd12523 MNXM93814 Phospholipid cyclopropane fatty acid Phospholipid cyclopropane fatty acid C15H23O8PR3 365 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *OP(=O)(OC[CH](OC(=O)CCCCCCC[CH]1C[CH]1*)COC(=O)*)[O-] C04340 cpd12524 MNXM21596 Ribosomal-protein N-acetyl-L-alanine Ribosomal-protein N-acetyl-L-alanine C5H9N2O2R 130 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)C)C C04341 Ribosomal-Protein-N-Acetyl-L-Alanines cpd12525 MNXM7776 Soluble variant-surface-glycoprotein Soluble variant-surface-glycoprotein C60H100N4O49PR2 1693 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)[NH3+])O[C@@H]3[C@@H](O)[C@H](O)[C@H]([C@@H]4[C@H]3OP(=O)(O4)[O-])O)[C@H]([C@H]([C@@H]2O)O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O[C@H]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O)O)O)O)O)[C@@H]([C@@H]([C@H]2O[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)O)O)O)[C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](COCCNC(=O)[C@@H](NC(=O)[C@@H]([NH3+])*)*)[C@H]([C@@H]([C@@H]1O)O)O 18182;15092;9193 C04342 cpd12526 MNXM5059 Mercapturic acid Mercapturic acid C5H7NO3RS 162 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](NC(=O)C)CS* 47911;13793;8970;58718;74082 C05727 Mercapturates cpd12527 MNXM30046 (+)-2,3-Dienoyl fatty acyl thioesters (+)-2,3-Dienoyl fatty acyl thioesters C4H3ORS 100 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)C=C=C 27743;18434;6 C04347 cpd12528 MNXM6619 1-O-Alkyl-2-acetyl-3-acyl-sn-glycerol 1-O-Alkyl-2-acetyl-3-acyl-sn-glycerol C6H8O5R2 162 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@@H](OC(=O)C)COC(=O)* 17473;11208;18979;651;78722 C04361 1-O-ALKYL-2-ACETYL-3-ACYL-SN-GLYCEROL cpd12529 MNXM8061 2-Hexadecenoyl-[acyl-carrier protein] 2-Hexadecenoyl-[acyl-carrier protein] C27H49N2O8PRS 592.73 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd12530 MNXM94198 3'-Hydroxy-terminated oligonucleotide 3'-Hydroxy-terminated oligonucleotide C15H23O13P2R3 476 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)*)[O-])*)[O-])* C04365 cpd12531 MNXM6113 4-N-(N-Acetyl-D-glucosaminyl)-protein 4-N-(N-Acetyl-D-glucosaminyl)-protein C13H20N4O8R2 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CC(=O)N[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O HMDB62205;HMDB62257;HMDB62405 C04375 cpd12532 MNXM17353 DNA 4,6-diamino-5-formamidopyrimidine DNA 4,6-diamino-5-formamidopyrimidine C20H29N5O17P3R2 706 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O=CNc1c(ncnc1N)N[C@H]1C[C@@H]([C@H](O1)COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])*)[O-])OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)*)[O-] 16191;13305;4293 C04381 DNA-46-Diamino-5-Formamidopyrimidine cpd12533 MNXM56070 Heparan sulfate alpha-D-glucosaminide Heparan sulfate alpha-D-glucosaminide C18H31N2O24S3 756 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@H]1NS(=O)(=O)[O-])O)O[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@H]1OS(=O)(=O)[O-])O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O HMDB60481 18137;13556;14389;24498;5663;58388 C04384 cpd12534 MNXM20288 O-Palmitoyl-[myelin proteolipid] O-Palmitoyl-[myelin proteolipid] C20H36N2O4R2 370 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)OC[C@@H](C(=O)N*)NC(=O)* C04386 Palmitoyl-Myelin-proteolipids cpd12535 MNXM7559 N-Acetyl-D-galactosaminyl-polypeptide N-Acetyl-D-galactosaminyl-polypeptide null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O C04387 Tn_antigen cpd12536 MNXM93719 O-Phospho-microsomal-membrane protein O-Phospho-microsomal-membrane protein C4H6N2O6PR2 211 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)COP(=O)([O-])[O-] C04391 cpd12537 MNXM20458 Phospho-[DNA-directed RNA polymerase] Phospho-[DNA-directed RNA polymerase] null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C04395 Phospho-DNA-directed-RNA-polymerases cpd12539 MNXM6395 Procollagen trans-3-hydroxy-L-proline Procollagen trans-3-hydroxy-L-proline C6H8N2O3R2 158 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H]1[C@@H](O)CCN1C(=O)* 17350;14891;8444 C04397 cpd12540 MNXM7700 Procollagen trans-4-hydroxy-L-proline Procollagen trans-4-hydroxy-L-proline C6H8N2O3R2 158 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H]1C[C@H](CN1C(=O)*)O 17341;14892;8445 C04398 cpd12541 MNXM34150 2',3'-Cyclicphosphooligoribonucleotide 2',3'-Cyclicphosphooligoribonucleotide C15H21O18P3R3 585 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null cpd12542 MNXM38562 6-alpha-D-(1,4-alpha-D-Glucano)-glucan 6-alpha-D-(1,4-alpha-D-Glucano)-glucan C18H32O16 504 ModelSEED 0 1 0 null 0 -535.24 4.52507 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O QSESWLKFTMBIPZ-QNHQVNOCSA-N InChI=1S/C18H32O16/c19-1-4-7(21)10(24)13(27)18(32-4)34-15-5(2-20)33-17(14(28)11(15)25)30-3-6-8(22)9(23)12(26)16(29)31-6/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16+,17+,18-/m1/s1 C04417 cpd12543 MNXM5655 btn_co2 Carboxybiotin-carboxyl-carrier protein C18H26N5O6R2S 442 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCCNC(=O)CCCC[C@@H]1SC[CH]2[CH]1NC(=O)N2C(=O)[O-] C04419 cbtnCCP cpd12544 MNXM5022 N6-Alkylaminopurine-7-beta-D-glucoside N6-Alkylaminopurine-7-beta-D-glucoside C11H14N5O5R 297 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)n1cnc2c1c(N*)ncn2 15704;12668;21879;7414 C04422 N6-Alkylaminopurine-glucoside cpd12545 MNXM93216 beta-D-Glucosylpoly(ribitol phosphate) beta-D-Glucosylpoly(ribitol phosphate) C11H21O12P 378 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[C@@H]([C@@H]([C@H](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)COP(=O)(O*)[O-])O)O C04429 cpd12546 MNXM92688 tRNA containing 6-isopentenyladenosine tRNA containing 6-isopentenyladenosine C25H35N5O16P2R2 725 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CC(=CCNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])COP(=O)(O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)*)[O-])C 16847;10659;15151 C04432 cpd12547 MNXM96082 1agpe180 L-2-Lysophosphatidylethanolamine C23H46NO7P 479 ModelSEED 0 1 0 null 0 -300.86 1.8823 null null null [O-]P(=O)(OCC[NH3+])OC[C@@H](COC(=O)*)O 1498738;1524089;1602372 29017;18992;588;6266;64381 C04438 cpd12548 MNXM10032 3-Hydroxymethyl ceph-3-em-4-carboxylate 3-Hydroxymethyl ceph-3-em-4-carboxylate C9H7N2O5R2S 257 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C1=C(CO)CS[CH]2N1C(=O)[C@@]2(*)NC(=O)* 47879;13599;1548;20075 C04448 HYDROXYMETHYLCEPH-3-EM-4-CARBOXYLATE cpd12549 MNXM48377 D-Alanyl-alanyl-poly(glycerolphosphate) D-Alanyl-alanyl-poly(glycerolphosphate) C9H18N2O8P 313 ModelSEED -1 1 0 null 0 -389.78 1.26546 null null null OC[C@H](OC(=O)[C@H](NC(=O)[C@H]([NH3+])C)C)COP(=O)([O-])[O-] BOLRFGHAQSWKGO-QYNIQEEDSA-M InChI=1S/C9H19N2O8P/c1-5(10)8(13)11-6(2)9(14)19-7(3-12)4-18-20(15,16)17/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H2,15,16,17)/p-1/t5-,6-,7+/m1/s1 C04457 cpd12550 MNXM92984 4-O-methylglucuronoxylan 4-O-methylglucuronoxylan C22H34O18 588 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O[C@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)OC)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)* cpd12551 MNXM16860 alpha-2,8-Linked polymer of sialic acid alpha-2,8-Linked polymer of sialic acid C9H12NO8R4 267 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 48428;10206;13776 C04466 CPD-10464 cpd12552 MNXM10671 alpha-L-Fucosyl-1,2-beta-D-galactosyl-R alpha-L-Fucosyl-1,2-beta-D-galactosyl-R C12H21O10R 326 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12553 MNXM7004 3-alpha-D-Galactosyl-[lipopolysaccharide glucose] 3-alpha-D-Galactosyl-[lipopolysaccharide glucose] C6H11O5R 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1[CH](*)O[C@@H]([C@@H]([C@@H]1O)O)O C04473 D-GALACTOSYL-LIPOPOLYSACCHARIDE cpd12554 MNXM3421 1-Alkyl-2-acylglycerophosphoethanolamine 1-Alkyl-2-acylglycerophosphoethanolamine C6H11NO7PR2 242 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *OC[C@@H](OC(=O)*)COP(=O)(OCC[NH3+])[O-] HMDB62185 36712;12682;19010;21932;60520;64843 C04475 Alkyl-acyl-gly-P-EtOH-amines cpd12555 MNXM32705 1-Alkyl-sn-glycero-3-phosphoethanolamine 1-Alkyl-sn-glycero-3-phosphoethanolamine C5H12NO6PR 214 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *OC[C@H](COP(=O)(OCC[NH3+])[O-])O 18244;11243;11271;17870;19014;19017;19019;602;604;76168 C04476 ALKYL-SN-GLYCERO-PHOSPHOETHANOLAMINE cpd12556 MNXM6848 3-Phosphatidyl-1'-(3'-O-L-lysyl)glycerol 3-Phosphatidyl-1'-(3'-O-L-lysyl)glycerol C14H24N2O11PR2 429 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [NH3+]CCCC[C@@H](C(=O)OC[CH](COP(=O)(OC[CH](OC(=O)*)COC(=O)*)[O-])O)[NH3+] 29039;11878;20188;75792 cpd12558 MNXM61141 Mannosyl-oligosaccharide Glc3Man9GlcNAc2 Mannosyl-oligosaccharide Glc3Man9GlcNAc2 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12559 MNXM818 N-Acetyl-D-glucosaminyldiphosphodolichol N-Acetyl-D-glucosaminyldiphosphodolichol C33H57NO12P2 721 ModelSEED -2 1 0 null 0 -499.75 2.07406 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OCC[CH](CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)C)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O)NC(=O)C NSVKTXNITHYTDN-QQFUYBAXSA-L HMDB01445 449222 18278;12458;12568;21535;7136;58427 InChI=1S/C33H59NO12P2/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27(6)20-21-43-47(39,40)46-48(41,42)45-33-30(34-28(7)36)32(38)31(37)29(22-35)44-33/h12,14,16,18,27,29-33,35,37-38H,8-11,13,15,17,19-22H2,1-7H3,(H,34,36)(H,39,40)(H,41,42)/p-2/b24-14+,25-16+,26-18-/t27?,29-,30-,31-,32-,33-/m1/s1 C04500 naglc2p CPD-190 cpd12560 MNXM96370 N3'-Acetyl-2-deoxystreptamine antibiotic N3'-Acetyl-2-deoxystreptamine antibiotic C8H14N2O4R2 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1[C@@H](NC(=O)C)C[C@H]([C@@H]([C@H]1O)O*)[NH3+] 16844;12638;21824;7376;57921 C04504 N3-Acetal-deoxystreptamine-antib cpd12561 MNXM16861 Polysialic acid acetylated at O-7 Polysialic acid acetylated at O-7 C11H14NO9R4 309 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([CH]([C@@H]1O[C@](O*)(C[C@@H]([C@H]1NC(=O)*)O)C(=O)[O-])OC(=O)C)* 8323 C04505 cpd12562 MNXM5285 Protein C-terminal S-farnesyl-L-cysteine Protein C-terminal S-farnesyl-L-cysteine C22H34N3O4R2S 438 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C/C(=C\CSC[C@@H](C(=O)[O-])NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])*)*)/CC/C=C(/CCC=C(C)C)\C 17171;14939;8528 C04506 PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE cpd12563 MNXM7889 alpha-D-Glucosylpoly(glycerol phosphate) alpha-D-Glucosylpoly(glycerol phosphate) C12H24O16P2 486 ModelSEED -2 1 0 null 0 -754.34 1.95235 null null null OC[CH](COP(=O)(OC[CH](O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)COP(=O)([O-])[O-])[O-])O CVGGAOGCVJSXBB-XMDCDNQBSA-K InChI=1S/C12H26O16P2/c13-1-6(15)3-25-30(22,23)26-5-7(4-24-29(19,20)21)27-12-11(18)10(17)9(16)8(2-14)28-12/h6-18H,1-5H2,(H,22,23)(H2,19,20,21)/p-3/t6?,7?,8-,9-,10+,11-,12+/m1/s1 C04508 cpd12564 MNXM9183 tRNA 3-(3-amino-3-carboxypropyl)-uridine tRNA 3-(3-amino-3-carboxypropyl)-uridine C23H32N3O23P3R2 813 ModelSEED -4 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](CCn1c(=O)ccn(c1=O)[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])COP(=O)(O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)*)[O-])[NH3+] 17449;10653;15146 C04510 cpd12565 MNXM93985 tRNA(Asp)-O-5''-beta-D-mannosylqueuosine tRNA(Asp)-O-5''-beta-D-mannosylqueuosine C43H61N5O36P4R4 1351 ModelSEED -4 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@H](C=C[C@@H]2O)[NH2+]Cc2cn(c3c2c(=O)[nH]c(n3)N)[C@@H]2O[C@@H]([C@H]([C@H]2O)OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)*)[O-])O)*)[O-])COP(=O)(O[C@@H]2[C@@H](COP(=O)(O[C@@H]3[C@@H](CO)O[C@H]([C@@H]3O)*)[O-])O[C@H]([C@@H]2O)*)[O-])[C@H]([C@H]([C@@H]1O)O)O C04511 cpd12566 MNXM7814 ttda10CoA trans,trans-2,3,4,5-Tetradehydroacyl-CoA C26H36N7O17P3RS 844 ModelSEED -3 1 0 null 0 10000000 10000000 null null null */C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O 17157;10699;12853;27034 C04512 TETRADEHYDROACYL-COA cpd12567 MNXM31117 (3S)-3-Hydroxyacyl-N-acylthioethanolamine (3S)-3-Hydroxyacyl-N-acylthioethanolamine C6H9NO3R2S 177 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[C@@H](CC(=O)SCCNC(=O)*)O 209 C04515 cpd12568 MNXM46304 Chitobiosyldiphosphodolichol Chitobiosyldiphosphodolichol C41H70N2O17P2 924 ModelSEED -2 1 0 null 0 -652.58 3.4878 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OCC[CH](CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C 23102 cpd12569 MNXM63497 N-Acetyl-D-glucosaminyllipopolysaccharide N-Acetyl-D-glucosaminyllipopolysaccharide C8H14NO5R 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 21532 C04539 cpd12570 MNXM21310 Protein beta-D-galactosyl-L-hydroxylysine Protein beta-D-galactosyl-L-hydroxylysine C13H23N3O8R2 351 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H](CC[C@@H](C(=O)N*)NC(=O)*)C[NH3+])[C@@H]([C@H]([C@H]1O)O)O C04542 Protein-b-D-galactosyl-L-hydroxylysines cpd12571 MNXM92685 tRNA containing 2'-O-methylguanosine tRNA containing 2'-O-methylguanosine C21H29N5O20P3R2 766 ModelSEED -3 1 0 null 0 10000000 10000000 null null null CO[C@@H]1[C@H](OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)*)[O-])[C@H](O[C@H]1n1cnc2c1nc(N)[nH]c2=O)COP(=O)(O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)*)[O-] C04545 cpd12572 MNXM102 pi3p 1-Phosphatidyl-1D-myo-inositol 3-phosphate C11H16O16P2R2 468 ModelSEED -2 1 0 null 0 10000000 10000000 null null null *C(=O)O[C@@H](COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])O)[O-])COC(=O)* HMDB03850 1806159;1806198;1806200;1806276;5676030;6798180 17283;11281;11287;19084;674;8133;58088 C04549 pail3p_cho CPD-177 cpd12573 MNXM93063 [Isocitrate dehydrogenase (NADP+)] phosphate [Isocitrate dehydrogenase (NADP+)] phosphate C4H6N2O6PR2 211 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)COP(=O)([O-])[O-] C04564 cpd12574 MNXM93551 Low-density lipoprotein O-phospho-L-serine Low-density lipoprotein O-phospho-L-serine C4H6N2O6PR2 211 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)COP(=O)([O-])[O-] C04565 cpd12575 MNXM8866 Membrane-derived-oligosaccharide D-glucose Membrane-derived-oligosaccharide D-glucose null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C04566 cpd12576 MNXM162270 Reduced electron-transferring flavoprotein Reduced electron-transferring flavoprotein C27H33N9O15P2 786 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null C04570 cpd12577 MNXM162234 Retinol-(cellular-retinol-binding-protein) Retinol-(cellular-retinol-binding-protein) C20H30O 286 ModelSEED 0 1 0 null 0 70.9 2.66618 null null null null FPIPGXGPPPQFEQ-OVSJKPMPSA-N HMDB00305 17336;12783;22349;8816;50211;15037;26538 InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ C00473;C17276 retinol CPD-13524;Retinols cpd12578 MNXM40370 Aerobacter aerogenes capsular polysaccharide Aerobacter aerogenes capsular polysaccharide null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12579 MNXM41232 alpha-D-Mannosylchitobiosyldiphosphodolichol alpha-D-Mannosylchitobiosyldiphosphodolichol C47H80N2O22P2 1086 ModelSEED -2 1 0 null 0 -811.06 4.82849 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OCC[CH](CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)NC(=O)C 27896;10266;22409 C04615 ALPHA-D-MANNOSYLCHITOBIO cpd12580 MNXM48457 D-Galactosyl-N-acetyl-alpha-D-galactosaminide D-Galactosyl-N-acetyl-alpha-D-galactosaminide C14H24NO11R 383 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O*)[C@@H]([C@H]([C@H]1O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)NC(=O)C 28495;20972;4150 C04627 cpd12581 MNXM163233 [Hydroxymethylglutaryl-CoA reductase (NADPH)] [Hydroxymethylglutaryl-CoA reductase (NADPH)] C4H6N2O3R2 132 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](C(=O)N*)NC(=O)* C04632 cpd12582 MNXM67 ptd145bp_SC Phosphatidylinositol-4,5-bisphosphate C11H16O19P3R2 547 ModelSEED -3 1 0 null 0 10000000 10000000 null null null *C(=O)O[C@@H](COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])[O-])COC(=O)* 179856;1806165;2023856;6810412 18348;11282;11288;14796;19087;26028;28910;678;8127;58456;58597 C04637 pail45p_cho PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA cpd12583 MNXM105526 Heparan sulfate N-acetyl-alpha-D-glucosaminide Heparan sulfate N-acetyl-alpha-D-glucosaminide C20H33N2O25S3 798 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@H]1NS(=O)(=O)[O-])O)O[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@H]1OS(=O)(=O)[O-])O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O 17421;14390;24497;5662;70974 C04649 cpd12584 MNXM2350 1,4-beta-Galactosyl-N-acetyl-D-glucosaminyl-R 1,4-beta-Galactosyl-N-acetyl-D-glucosaminyl-R C14H24NO11R 383 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O*)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)NC(=O)C 17571;10388;11171;12369;18161;18940;22779;22787;32582;545 C04657 cpd12585 MNXM37415 4-Deoxy-alpha-L-erythro-hex-4-enopyranuronoside 4-Deoxy-alpha-L-erythro-hex-4-enopyranuronoside C7H12O6 192 ModelSEED 0 1 0 null 0 -202.72 1.37055 null null null *O[C@@H]1OC(=C[C@@H]([C@@H]1O)O)C(=O)[O-] 1822 C04662 CPD-12981 cpd12586 MNXM93628 N-Acetyl-D-glucosaminyl-poly(ribitol phosphate) N-Acetyl-D-glucosaminyl-poly(ribitol phosphate) C13H24NO12P 419 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[C@@H]([C@@H]([C@H](O[CH]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)COP(=O)(O*)[O-])O)O C04667 cpd12587 MNXM5726 Dolichyl N-acetyl-alpha-D-glucosaminyl phosphate Dolichyl N-acetyl-alpha-D-glucosaminyl phosphate C33H57NO9P 642 ModelSEED -1 1 0 null 0 -291.75 2.07047 null null null OC[C@H]1O[C@H](OP(=O)(OCC[CH](CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)C)[O-])[C@@H]([C@H]([C@@H]1O)O)NC(=O)C 17198;14193;23879;4688;58050 Dolichyl-beta-GlcNAc-P cpd12588 MNXM9051 [eIF5A-precursor]-hypusine [eIF5A-precursor]-hypusine C11H22N4O3R2 260 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCC[NH2+]C[C@@H](CC[NH3+])O C04679 cpd12589 MNXM165114 Retinyl-ester-(cellular-retinol-binding-protein) Retinyl-ester-(cellular-retinol-binding-protein) C21H29O2R 314 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C C04680 cpd12590 MNXM1905 Holo-[acetyl-CoA carboxylase] Holo-[acetyl-CoA carboxylase] C17H27N5O4R2S 399 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCCNC(=O)CCCC[C@@H]1SC[CH]2[CH]1NC(=O)N2 C04681 cpd12591 MNXM18527 Holo-[methylmalonyl-CoA-carboxyltransferase] Holo-[methylmalonyl-CoA-carboxyltransferase] C17H27N5O4R2S 399 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCCNC(=O)CCCC[C@@H]1SC[CH]2[CH]1NC(=O)N2 C04682 cpd12592 MNXM3907 alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-R alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-R C17H27NO14R 470 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H]1O[C@@](C[C@@H]([C@H]1NC(=O)C)O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@H]([C@@H]1O)O*)C(=O)[O-])O)O 136402;16361;10310;12290;22428;57749 C04683 cpd12593 MNXM166685 7-Methylguanosine 5'-triphospho-5'-polynucleotide 7-Methylguanosine 5'-triphospho-5'-polynucleotide C26H37N5O29P5R3 1041 ModelSEED -4 1 0 null 0 10000000 10000000 null null null Nc1[nH]c(=O)c2c(n1)n(c[n+]2C)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])O)*)[O-])O)*)[O-])[O-])[O-] cpd12594 MNXM96195 alpha-D-Galactosyl-beta-D-galactosyldiacylglycerol alpha-D-Galactosyl-beta-D-galactosyldiacylglycerol C17H26O15R2 472 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC(COC(=O)*)COC(=O)*)[C@@H]([C@H]([C@H]1O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O C04714 Galactosyl-galactosyl-diacyl-glycerols cpd12595 MNXM7609 Oligosaccharide containing 6-methyl-D-glucose units Oligosaccharide containing 6-methyl-D-glucose units C19H32O15 502 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O*)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)*)O)O 16041;14692;7759 C04725 CPD-8577 cpd12596 MNXM96099 [3-Methyl-2-oxobutanoate dehydrogenase (lipoamide)] [3-Methyl-2-oxobutanoate dehydrogenase (lipoamide)] C4H6N2O3R2 132 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](C(=O)N*)NC(=O)* C04726 cpd12597 MNXM96160 Holo-[propionyl-CoA-carboxylase (ATP-hydrolysing)] Holo-[propionyl-CoA-carboxylase (ATP-hydrolysing)] C17H27N5O4R2S 399 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCCNC(=O)CCCC[C@@H]1SC[CH]2[CH]1NC(=O)N2 cpd12598 MNXM9190 tRNA containing 5-methylaminomethyl-2-thiouridylate tRNA containing 5-methylaminomethyl-2-thiouridylate C21H32N3O17P2R2S 694 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C[NH2+]Cc1cn(c(=S)nc1O)[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])COP(=O)(O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)*)[O-] 16819;10657;15149 C04728 cpd12599 MNXM613 GM3 GM3 C42H72N2O21R 941 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-])O)O 15681;10959;12288;12580;15680;21147;21623;5227;60065 C04730 CPD-7181 cpd12600 MNXM96174 Apo-[acetyl-CoA carboxylase] Apo-[acetyl-CoA carboxylase] C7H13N3O2R2 173 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCC[NH3+] C04735 cpd12601 MNXM96176 Apo-[methylmalonyl-CoA-carboxyltransferase] Apo-[methylmalonyl-CoA-carboxyltransferase] C7H13N3O2R2 173 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCC[NH3+] cpd12602 MNXM8228 [Citrate-oxaloacetate-lyase((pro-3S)-CH2COO-->acetate)] [Citrate-oxaloacetate-lyase((pro-3S)-CH2COO-->acetate)] null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C04747 cpd12603 MNXM6400 Protein C-terminal S-farnesyl-L-cysteine methyl ester Protein C-terminal S-farnesyl-L-cysteine methyl ester C23H37N3O4R2S 453 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])*)*)CSC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C 15818;14940;8529 C04748 cpd12604 MNXM10485 [[Hydroxymethylglutaryl-CoA reductase (NADPH)]kinase] [[Hydroxymethylglutaryl-CoA reductase (NADPH)]kinase] null 0 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null C04749 cpd12605 MNXM3928 beta-D-Galactosyl-1,3-N-acetyl-D-galactosaminyl-R beta-D-Galactosyl-1,3-N-acetyl-D-galactosaminyl-R C14H24NO11R 383 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O*)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)NC(=O)C 16117;10387;12361;22785;22783;12362 C04776;C04750 T_antigen Core1 cpd12606 MNXM162319 Plasmenylethanolamine Plasmenylethanolamine C8H13NO7PR2 268 ModelSEED -1 1 0 null 0 10000000 10000000 null null null */C=C\OC[CH](OC(=O)*)COP(=O)(OCC[NH3+])[O-] 17476;11234;12681;18998;21931;26021;60259;7665;60260 C04756 Alkyl-enyl-acyl-gly-P-EtOH-amines cpd12607 MNXM91041 1,2-D-Glucosyl-5-D-(galactosyloxy)-L-lysine-procollagen 1,2-D-Glucosyl-5-D-(galactosyloxy)-L-lysine-procollagen C19H33N3O13R2 513 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H](CC[C@@H](C(=O)N*)NC(=O)*)C[NH3+])[C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C04759 cpd12608 MNXM96177 Apo-[propionyl-CoA-carboxylase (ATP-hydrolysing)] Apo-[propionyl-CoA-carboxylase (ATP-hydrolysing)] C7H13N3O2R2 173 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCC[NH3+] cpd12609 MNXM45073 C-terminal glycine residue of the polypeptide ubiquitin C-terminal glycine residue of the polypeptide ubiquitin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12610 MNXM55387 Glycolipid(non-reducing N- or O-acylneuraminyl residue) Glycolipid(non-reducing N- or O-acylneuraminyl residue) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12611 MNXM92063 [Hydroxymethylglutaryl-CoA reductase (NADPH)] phosphate [Hydroxymethylglutaryl-CoA reductase (NADPH)] phosphate C4H6N2O6PR2 211 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)COP(=O)([O-])[O-] C04768 cpd12612 MNXM39790 1,6-alpha-D-Mannosyl-1,6-alpha-D-mannosyloligosaccharide 1,6-alpha-D-Mannosyl-1,6-alpha-D-mannosyloligosaccharide C30H51O26 828 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O*)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O)O)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O)O)O 28144;18948;557 C04772;C00464;C04276 cpd12613 MNXM56510 High-mannose glycopeptide containing -{Man(GlcNAc)2}Asn- High-mannose glycopeptide containing -{Man(GlcNAc)2}Asn- null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12614 MNXM93900 rRNA containing a single residue of 2'-O-methyladenosine rRNA containing a single residue of 2'-O-methyladenosine C21H29N5O16P2R2 671 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CO[C@@H]1[C@H](OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)*)[O-])[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)*)[O-] C04779 cpd12615 MNXM55406 Glycoprotein(non-reducing N- or O-acylneuraminyl residue) Glycoprotein(non-reducing N- or O-acylneuraminyl residue) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12616 MNXM36341 3-beta-D-Galactosyl-4-D-galactosyl-O-beta-D-xylosylprotein 3-beta-D-Galactosyl-4-D-galactosyl-O-beta-D-xylosylprotein C23H36N3O19R2 660 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd12617 MNXM96943 Glycano-1,3-(N-acetyl-alpha-D-galactosaminyl)-glycoprotein Glycano-1,3-(N-acetyl-alpha-D-galactosaminyl)-glycoprotein null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)[O-])O)O)O cpd12618 MNXM63461 N-Acetyl-beta-D-mannosaminouronosyl-1,4-lipopolysaccharide N-Acetyl-beta-D-mannosaminouronosyl-1,4-lipopolysaccharide null 0 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 17940;12552;21597;7184 C04790 N-ACETYL-BETA-D-MANNOSAMINOURONOSYL-14- cpd12619 MNXM8443 Colominate Colominate C22H34N2O17 600 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H]1O[C@](O*)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)[O-])O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)*)O)NC(=O)C)C(=O)[O-] 23362;29018;23361;3824 C04799 cpd12620 MNXM48507 D-Glucuronyl-N-acetyl-1,3-beta-D-galactosaminylproteoglycan D-Glucuronyl-N-acetyl-1,3-beta-D-galactosaminylproteoglycan C41H61N3O34R2 1141 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H]([C@@H]2O)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)OC[C@@H](C(=O)N*)NC(=O)*)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O)O)O 21020 C04800 cpd12621 MNXM96159 Holo-[methylcrotonoyl-CoA-carboxylase] Holo-[methylcrotonoyl-CoA-carboxylase] C17H27N5O4R2S 399 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCCNC(=O)CCCC[C@@H]1SC[CH]2[CH]1NC(=O)N2 C04801 3-methylcrotonoyl-CoA-carbon-dioxide cpd12622 MNXM168279 m7G(5')pppRm-RNA (mRNA containing a 2'-O-methylpurine cap) m7G(5')pppRm-RNA (mRNA containing a 2'-O-methylpurine cap) C27H39N5O29P5R3 1055 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CO[C@H]1[C@H](*)O[C@@H]([C@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])O)*)[O-])COP(=O)(OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c[n+](c2c1nc(N)[nH]c2=O)C)[O-])[O-])[O-] 10596 cpd12623 MNXM65496 Oligosaccharide(non-reducing N- or O-acylneuraminyl residue) Oligosaccharide(non-reducing N- or O-acylneuraminyl residue) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12624 MNXM48370 D-Abequosyl-D-mannosyl-rhamnosyl-D-galactose-1-diphospholipid D-Abequosyl-D-mannosyl-rhamnosyl-D-galactose-1-diphospholipid C79H130O24P2 1524 ModelSEED -2 1 0 null 0 -678.2 8.0934 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](C)[C@@H](C[C@H]1O)O)O)O PTVYOHQZLXNCIG-IXAGMXAFSA-L 16640;12898;22142;4085 InChI=1S/C79H132O24P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-104(90,91)103-105(92,93)102-79-72(89)75(68(85)66(49-81)98-79)101-77-70(87)69(86)73(62(14)96-77)99-78-71(88)74(67(84)65(48-80)97-78)100-76-64(83)47-63(82)61(13)95-76/h25,27,29,31,33,35,37,39,41,43,45,61-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,90,91)(H,92,93)/p-2/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,62+,63-,64-,65-,66-,67-,68+,69+,70-,71+,72-,73+,74+,75+,76-,77+,78-,79-/m1/s1 C04808 cpd12625 MNXM8865 Membrane-derived-oligosaccharide 6-(glycerophospho)-D-glucose Membrane-derived-oligosaccharide 6-(glycerophospho)-D-glucose null 0 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null C04809 cpd12626 MNXM20075 Oligosaccharides with 4-deoxy-alpha-D-gluc-4-enuronosyl group Oligosaccharides with 4-deoxy-alpha-D-gluc-4-enuronosyl group null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@H]1O)O)O[C@H]1OC(=C[C@@H]([C@H]1O)O)C(=O)[O-] 7763 C04810 cpd12627 MNXM11339 Dephospho-[[hydroxymethylglutaryl-CoA reductase (NADPH)]kinase] Dephospho-[[hydroxymethylglutaryl-CoA reductase (NADPH)]kinase] null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C04816 cpd12628 MNXM21309 Protein alpha-D-glucosyl-1,2-beta-D-galactosyl-L-hydroxylysine Protein alpha-D-glucosyl-1,2-beta-D-galactosyl-L-hydroxylysine C19H33N3O13R2 513 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H](CC[C@@H](C(=O)N*)NC(=O)*)C[NH3+])[C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C04817 Protein-a-D-glucosyl-1-2-b-D-galactosyls cpd12629 MNXM5514 3-beta-D-Galactosyl-4-beta-D-galactosyl-O-beta-D-xylosylprotein 3-beta-D-Galactosyl-4-beta-D-galactosyl-O-beta-D-xylosylprotein C21H34N2O17R2 588 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)OC[C@@H](C(=O)N*)NC(=O)*)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O C04825 l2xser Gal-Gal-Xyl-Proteins cpd12630 MNXM114401 Apo-[methylcrotonoyl-CoA-carboxylase] Apo-[methylcrotonoyl-CoA-carboxylase] C7H13N3O2R2 173 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCC[NH3+] HMDB59607 C04827 Apo-3-methylcrotonoyl-CoA-carbon-dioxide cpd12631 MNXM5707 Deacetyl-[citrate-oxaloacetate-lyase((pro-3S)-CH2COO-->acetate)] Deacetyl-[citrate-oxaloacetate-lyase((pro-3S)-CH2COO-->acetate)] null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C04829 cpd12632 MNXM7500 m7G(5')pppm6Am (mRNA containing an N6,2'-O-dimethyladenosine cap) m7G(5')pppm6Am (mRNA containing an N6,2'-O-dimethyladenosine cap) C33H45N10O29P5R2 1202 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1OC)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])O)*)[O-])COP(=O)(OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c[n+](c2c1nc(N)[nH]c2=O)C)[O-])[O-])[O-] 17894;10597;14549 C04833 m7G5-pppm6Am-mRNAs cpd12633 MNXM34411 2,3-Di-O-acyl-1-O-(6-O-alpha-D-galactosyl-beta-D-galactosyl)-D- glycerol 2,3-Di-O-acyl-1-O-(6-O-alpha-D-galactosyl-beta-D-galactosyl)-D- glycerol C17H26O15R2 472 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@@H](OC[C@H](OC(=O)*)COC(=O)*)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O cpd12634 MNXM64135 Nalpha-(2-naphthyl-sulfonyl-glycyl)-D-p-amidinopheyl- alanylpiperadine Nalpha-(2-naphthyl-sulfonyl-glycyl)-D-p-amidinopheyl- alanylpiperadine null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12635 MNXM3904 alpha-D-galactosyl-(1,3)-[alpha-L-fucosyl-(1,2)]-D-galactoside alpha-D-galactosyl-(1,3)-[alpha-L-fucosyl-(1,2)]-D-galactoside C18H31O15R 488 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O 5484 C04866 cpd12636 MNXM4938 1,2-Diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn- glycerol 1,2-Diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn- glycerol C22H32NO18R2 600 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H]1O[C@](O[C@@H]2[C@@H](O)[C@H](OC[C@H](OC(=O)*)COC(=O)*)O[C@@H]([C@@H]2O)CO)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)[O-])O)O 16599;11147;18875;492;57832 C04872 cpd12637 MNXM158984 Oligosaccharides with terminal 4-deoxy-6-methyl-alpha-D-galact-4-enuronosyl groups Oligosaccharides with terminal 4-deoxy-6-methyl-alpha-D-galact-4-enuronosyl groups C19H29O15 498 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](C(=O)OC)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@H]1O)O)O[C@H]1OC(=C[C@@H]([C@H]1O)O)C(=O)OC 7764 cpd12638 MNXM3834 beta-D-Glucuronyl-1,3-D-galactosylproteoglycan beta-D-Glucuronyl-1,3-D-galactosylproteoglycan C27H41N2O23R2 763 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)OC[C@@H](C(=O)N*)NC(=O)*)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O)O)O 16936;11748;1678;22804 C04903 GlcA-Gal-Gal-Xyl-Proteins cpd12639 MNXM15878 alpha-D-Glucosyl-1,6-alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,3-1-O- alkyl-2-O-acylglycerol alpha-D-Glucosyl-1,6-alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,3-1-O- alkyl-2-O-acylglycerol C22H36O19R2 606 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[CH](OC(=O)*)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O C04909 ALPHA-D-GLUCOSYL-ETCETERA-ACYLGLYCEROL cpd12640 MNXM1225 GM1 GM1 C56H95N3O31R 1306 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-])O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O 18216;12946;21145;4149;52056;77709 C04911 cpd12641 MNXM93613 N-Acetyl-beta-D-galactosaminyl-1,4-beta-D-glucuronyl-N-acetyl-1,3- beta-D-galactosaminylproteoglycan N-Acetyl-beta-D-galactosaminyl-1,4-beta-D-glucuronyl-N-acetyl-1,3- beta-D-galactosaminylproteoglycan C49H74N4O39R2 1344 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H]([C@@H]2O)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)OC[C@@H](C(=O)N*)NC(=O)*)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O C04913 cpd12642 MNXM5024 6-Sulfo-alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,6-alpha-D-glucosyl- 1,3-1-O-alkyl-2-O-acylglycerol 6-Sulfo-alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,6-alpha-D-glucosyl- 1,3-1-O-alkyl-2-O-acylglycerol C22H35O22R2S 685 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *OC[CH](OC(=O)*)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O 17139;12237;20758;2236;58028 C04920 6-SULFO-ALPHA-ETCETERA-ACYLGLYCEROL cpd12643 MNXM4601 Glycolipid Glycolipid null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 33563;24393;5476 C05005 cpd12644 MNXM73291 Peptide(-Arg) Peptide(-Arg) C10H18N6O4R2 288 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 7997 cpd12645 MNXM73292 Peptide(-Leu) Peptide(-Leu) C10H16N3O4R2 244 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 7998 cpd12646 MNXM73293 Peptide(-Lys) Peptide(-Lys) C10H17N4O4R2 259 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 7999 cpd12647 MNXM73294 Peptide(-Phe) Peptide(-Phe) C13H14N3O4R2 278 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 8000 cpd12648 MNXM73295 Peptide(-Trp) Peptide(-Trp) C15H15N4O4R2 317 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 8001 cpd12649 MNXM588967 Peptide(-Tyr) Peptide(-Tyr) C13H14N3O5R2 294 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 8002 cpd12650 MNXM78341 Protein(Arg,Arg-Pro) Protein(Arg,Arg-Pro) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12651 MNXM78342 Protein(Arg-,Lys-,Phe-) Protein(Arg-,Lys-,Phe-) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12652 MNXM78343 Protein(Gly-,Ala-,Val-,Leu-,Ile-) Protein(Gly-,Ala-,Val-,Leu-,Ile-) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12653 MNXM78345 Protein(Phe-,Leu) Protein(Phe-,Leu) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12654 MNXM46924 cis-2-Enoyl-CoA cis-2-Enoyl-CoA C24H34N7O17P3RS 818 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null 27803;10468;23283 C01122 CIS-D2-ENOYL-COA cpd12655 MNXM9161 cis-3-Enoyl-CoA cis-3-Enoyl-CoA C25H36N7O17P3RS 832 ModelSEED -3 1 0 null 0 10000000 10000000 null null null */C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O 27773;10475;23291;85489 C05057 CIS-DELTA3-ENOYL-COA cpd12656 MNXM81142 rRNA(N6-methyladenine) rRNA(N6-methyladenine) C21H29N5O16P2R2 671 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null cpd12657 MNXM96402 trans-3-Enoyl-CoA trans-3-Enoyl-CoA C25H36N7O17P3RS 832 ModelSEED -3 1 0 null 0 10000000 10000000 null null null */C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O 6786715 27700;10712;27054;58521 C05067 Trans-3-enoyl-CoAs cpd12658 MNXM55678 GRI22222X GRI22222X null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12659 MNXM83122 Sulphometuron methyl Sulphometuron methyl null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12660 MNXM14246 alpha-Hydroxy fatty acid alpha-Hydroxy fatty acid C3H4O3R 89 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](C*)O 10283;76176 C05102 2-Hydroxy-Fatty-Acids cpd12661 MNXM12296 Mucopolysaccharide Mucopolysaccharide null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 37395;25425;7011 C05114 cpd12662 MNXM92772 (beta-D-Mannuronate)n (beta-D-Mannuronate)n C6H8O7 194 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C05144 Poly-beta-D-Mannuronate cpd12663 MNXM83509 Teleocidin B-1 Teleocidin B-1 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1NC(=O)[C@H](C(C)C)N(c2c3c(C1)c[nH]c3c1c(c2)[C@@](C)(CC[C@]1(C)C=C)C(C)C)C PEYTUVXFLCCGCC-VCJXGGRGSA-N InChI=1S/C28H41N3O2/c1-9-27(6)10-11-28(7,17(4)5)20-13-21-22-18(14-29-24(22)23(20)27)12-19(15-32)30-26(33)25(16(2)3)31(21)8/h9,13-14,16-17,19,25,29,32H,1,10-12,15H2,2-8H3,(H,30,33)/t19-,25-,27-,28-/m0/s1 C05150 CPD-18329 cpd12664 MNXM81401 Salfredin Salfredin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12665 MNXM40953 Aminoacyl-tRNA Aminoacyl-tRNA C17H25NO17P2R4 581 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OC(=O)[C@@H]([NH3+])*)O)*)[O-])O)*)[O-])O)* 2651 C05156 Charged-tRNAs cpd12666 MNXM12611 Peptidyl-aminoacyl-tRNA Peptidyl-aminoacyl-tRNA C21H29N3O19P2R6 695 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])*)*)*)O)*)[O-])O)*)[O-])O)* 8014 C05157 cpd12667 MNXM78333 Protein aspartate Protein aspartate C5H5N2O4R2 159 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 8562 cpd12668 MNXM12062 L-Selenocysteinyl-tRNA(Ser) L-Selenocysteinyl-tRNA(Ser) C18H30NO17P2R3Se 676 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12669 MNXM11557 Ferrocytochrome b-561 Ferrocytochrome b-561 null 0 ModelSEED 2 1 0 null 0 10000000 10000000 null null null null 15910;14249;5035 C05183 Cytochromes-B561-Red cpd12670 MNXM53307 Ferrocytochrome c-552.5 Ferrocytochrome c-552.5 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 5039 cpd12671 MNXM33054 10-Hydroxydihydrochelirubine 10-Hydroxydihydrochelirubine null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 28270;19114;703 cpd12672 MNXM2662 Dihydroflavodoxin Dihydroflavodoxin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C05196 cpd12673 MNXM96264 [Formate C-acetyltransferase]-glycine [Formate C-acetyltransferase]-glycine null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)CNC(=O)* Formate-acetyltransferase-glycine cpd12674 MNXM17800 Flavodoxin semiquinone Flavodoxin semiquinone null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C05199 Flavodoxins-Semiquinones cpd12675 MNXM17003 [Cytochrome c] methionine [Cytochrome c] methionine C6H10N2O2R2S 176 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCC[C@@H](C(=O)N*)NC(=O)* 10144 C05205 Cytochrome-c-L-methionine cpd12676 MNXM93472 Histone-arginine Histone-arginine C7H14N5O2R2 202 ModelSEED 1 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCNC(=[NH2+])N 5735 C05206 cpd12677 MNXM93065 [Myelin basic protein]-arginine [Myelin basic protein]-arginine C7H14N5O2R2 202 ModelSEED 1 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCNC(=[NH2+])N 10166 C05207 cpd12678 MNXM157026 1-Radyl-2-acyl-sn-glycero-3-phosphocholine 1-Radyl-2-acyl-sn-glycero-3-phosphocholine C9H18NO7PR2 285 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@@H](OC(=O)*)COP(=O)(OCC[N+](C)(C)C)[O-] WOBXACRJIURDTO-SECBINFHSA-N HMDB62192 86657 InChI=1S/C9H20NO7P/c1-10(2,3)4-5-16-18(13,14)17-7-9(6-11)15-8-12/h8-9,11H,4-7H2,1-3H3/t9-/m1/s1 C05212 cpd12679 MNXM6622 1-Radyl-2-acyl-sn-glycero-3-phospholipid 1-Radyl-2-acyl-sn-glycero-3-phospholipid C3H6O6PR2 171 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *OC[CH](COP(=O)(O*)[O-])O 76590 C05217 1-RADYL-2-ACYL-SN-GLYCERO-3-PHOSPHOLIPID cpd12680 MNXM9593 1-Radyl-2-acetyl-sn-glycero-3-phospholipid 1-Radyl-2-acetyl-sn-glycero-3-phospholipid C5H8O7PR2 213 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *OC[CH](OC(=O)C)COP(=O)(O*)[O-] 685 C05218 1-RADYL-2-ACETYL-SN-GLYCERO-3-PHOSPHOLIP cpd12681 MNXM5982 UDP-sugar UDP-sugar null 0 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null 744229;744234 17297;13500;22135;9840 C05227 UDP-sugar cpd12682 MNXM4914 (2S)-2-Methylacyl-CoA (2S)-2-Methylacyl-CoA C24H36N7O17P3RS 820 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)[C@@H](C)*)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O 15451;10864;185;18544;57314 C05232 S-2-METHYLACYL-COA cpd12683 MNXM17230 Detyrosinated alpha-tubulin Detyrosinated alpha-tubulin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](NC(=O)[C@@H]([NH3+])*)* C05234 Detyrosinated-alpha--tubulins cpd12684 MNXM38236 5-Methyltetrahydropteroyl-L-glutamate 5-Methyltetrahydropteroyl-L-glutamate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12685 MNXM83931 Tetrahydropteroyl-L-glutamate Tetrahydropteroyl-L-glutamate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12686 MNXM38701 6-Hydroxy-2-oxohexanoate 6-Hydroxy-2-oxohexanoate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null KIKUKXLMZJYPTL-UHFFFAOYSA-M 28028;20721;2187 InChI=1S/C6H10O4/c7-4-2-1-3-5(8)6(9)10/h7H,1-4H2,(H,9,10)/p-1 cpd12687 MNXM96161 [Protein-PII] [Protein-PII] C10H10N2O3 206.198 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)* 80693 C05250 cpd12688 MNXM7858 Ubiquinone-0 Ubiquinone-0 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC1=C(OC)C(=O)C(=CC1=O)C UIXPTCZPFCVOQF-UHFFFAOYSA-N 27906;27184;9853 InChI=1S/C9H10O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4H,1-3H3 CPD0-1464 cpd12689 MNXM707 3otdcoa 3-Oxotetradecanoyl-CoA C35H56N7O18P3S 988 ModelSEED -4 1 0 null 0 -796.41 3.83003 null null null CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O IQNFBGHLIVBNOU-QSGBVPJFSA-J HMDB03935;HMDB06527 77269 28726;1654;20183;62543 InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-22,24,28-30,34,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/t24-,28-,29-,30+,34-/m1/s1 C05261 3otdcoa CPD-10284 cpd12690 MNXM13765 (S)-3-Hydroxycapryloyl-CoA (S)-3-Hydroxycapryloyl-CoA C29H46N7O18P3S 905.698 ModelSEED -4 1 0 null 0 10000000 10000000 null null null null 62617 cpd12691 MNXM31570 (R)-3-Hydroxycapryloyl-CoA (R)-3-Hydroxycapryloyl-CoA C29H46N7O18P3S 905.698 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O ATVGTMKWKDUCMS-JWBYWSJJSA-J 74279 InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,18-,22-,23-,24+,28-/m1/s1 C05278 CPD-14916 cpd12692 MNXM2950 5-Methylbarbiturate 5-Methylbarbiturate C5H6N2O3 142 ModelSEED 0 1 0 null 0 -105.35 1.56283 null null null O=C1NC(=O)N=C([CH]1C)[O-] UBBZMONZPQRPMD-UHFFFAOYSA-N 28492;20606;2093;58571 InChI=1S/C5H5N2O3/c1-2-3(8)6-5(10)7-4(2)9/h1H3,(H2,6,7,8,9,10)/q-1 C05281 5-METHYL-BARBITURATE cpd12693 MNXM3143 19-Oxotestosterone 19-Oxotestosterone C19H26O3 302 ModelSEED 0 1 0 null 0 -51.74 6.87122 null null null O=C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C TXNCGXATKOMEQC-KOUJMVCDSA-N HMDB03959 75308;800 InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-17,22H,2-9H2,1H3/t14-,15-,16-,17-,18-,19+/m0/s1 C05295 19-OXO-TESTOSTERONE cpd12694 MNXM11552 Ferricytochrome b-561 Ferricytochrome b-561 null 0 ModelSEED 3 1 0 null 0 10000000 10000000 null null null null 16078;14236;5023 C05305 Cytochromes-B561-Ox cpd12695 MNXM6431 Semidione Semidione C6H5O2 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 6799726 15817;15079;26646;9103 C05309 Semiquinones cpd12696 MNXM53296 Ferricytochrome c-552.5 Ferricytochrome c-552.5 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 5027 cpd12697 MNXM11593 [Formate C-acetyltransferase]-glycin-2-yl radical [Formate C-acetyltransferase]-glycin-2-yl radical C3H3N2O2R2 99.068 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[CH]NC(=O)* Formate-acetyltrans-glycine-radical cpd12698 MNXM17006 [Cytochrome c] S-methylmethionine [Cytochrome c] S-methylmethionine C7H13N2O2R2S 191 ModelSEED 1 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CC[S+](C)C C05319 Cytochrome-c-S-methyl-methionine cpd12699 MNXM148278 Histone-N(omega)-methylarginine Histone-N(omega)-methylarginine C8H16N5O2R2 216 ModelSEED 1 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCNC(=[NH2+])NC 5736 C05320 cpd12700 MNXM93066 [Myelin basic protein]-N(omega)-methylarginine [Myelin basic protein]-N(omega)-methylarginine C8H16N5O2R2 216 ModelSEED 1 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCNC(=[NH2+])NC 10167 C05321 Myelin-N-o-methyl-arginines cpd12701 MNXM79751 Purine mononucleotide Purine mononucleotide C10H12N4O7P 331 ModelSEED -1 1 0 null 0 -263.13 3.06428 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2)COP(=O)([O-])[O-] MCWDCZIDTUQRHK-FDDDBJFASA-L 45262;252762;44670;45259 InChI=1S/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/p-2/t6-,7-,8-,10-/m1/s1 C05325 cpd12702 MNXM6472 Uridylyl-[protein-PII] Uridylyl-[protein-PII] null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@H](Cc1ccc(cc1)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])NC(=O)* C05326 cpd12703 MNXM4911 (2R)-2-Methylacyl-CoA (2R)-2-Methylacyl-CoA C24H36N7O17P3RS 820 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)[C@H](C)*)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O 15450;10858;182;18542;57313 C05329 R-2-METHYLACYL-COA cpd12704 MNXM81829 Selenomethionyl-tRNA(Met) Selenomethionyl-tRNA(Met) C25H38N6O17P2R2Se 837 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[Se]CC[C@@H](C(=O)O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O[C@@H]1[C@@H](COP(=O)(O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)*)[O-])O[C@H]([C@@H]1O)*)[O-])[NH3+] 9100 C05336 cpd12705 MNXM40848 Allosamidine Allosamidine C25H42N4O14 622 ModelSEED 0 1 0 null 0 -412.45 4.77186 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)[C@H]3[C@@H]([C@H]2O)N=C(O3)N(C)C)[C@@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C MDWNFWDBQGOKNZ-XYUDZHFQSA-N 40808 InChI=1S/C25H42N4O14/c1-8(33)26-14-17(36)16(35)11(6-31)39-23(14)42-22-12(7-32)40-24(15(19(22)38)27-9(2)34)41-21-10(5-30)20-13(18(21)37)28-25(43-20)29(3)4/h10-24,30-32,35-38H,5-7H2,1-4H3,(H,26,33)(H,27,34)/t10-,11+,12+,13+,14+,15+,16+,17-,18+,19-,20-,21+,22+,23-,24-/m0/s1 C05346 CPD-19387 cpd12706 MNXM75162 Phosphonoacetohydroxamate Phosphonoacetohydroxamate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null LDKRAXXVBWHMRH-UHFFFAOYSA-M 44692 InChI=1S/C2H6NO5P/c4-2(3-5)1-9(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)/p-1 cpd12707 MNXM75144 Phosphoglycolohydroxamate Phosphoglycolohydroxamate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ONC(=O)COP(=O)([O-])[O-] BAXHHWZKQZIJID-UHFFFAOYSA-L 28475;26056;26072;28583;44852;8148;8157 InChI=1S/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)/p-2 CPD0-1102 cpd12708 MNXM75029 Phenylsulfamidate Phenylsulfamidate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12709 MNXM48220 Cyclopropylcarbinyl cation Cyclopropylcarbinyl cation null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1CC1 VNXBKJFUJUWOCW-UHFFFAOYSA-N InChI=1S/C4H8/c1-4-2-3-4/h4H,2-3H2,1H3 C05354 cpd12710 MNXM41579 alpha-Phosphono sulfonate triacid alpha-Phosphono sulfonate triacid null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12711 MNXM8976 Oxidized azurin Oxidized azurin CuR 0 ModelSEED 2 1 0 null 0 10000000 10000000 null null null null 7833 C05357 Oxidized-Azurins cpd12712 MNXM9085 Reduced azurin Reduced azurin CuR 0 ModelSEED 1 1 0 null 0 10000000 10000000 null null null null 8787 C05358 Reduced-Azurins cpd12713 MNXM861 e- e- null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 76342;879326;917828;917882 10545 C05359 E- cpd12714 MNXM7296 Diimine Diimine H2N2 30 ModelSEED 0 1 0 null 0 -43.4 3.04 null null null N=N RAABOESOVLLHRU-UHFFFAOYSA-N 29277;30094;30096;30103 InChI=1S/H2N2/c1-2/h1-2H C05360 cpd12715 MNXM94880 E-Coniferyl alcohol E-Coniferyl alcohol C10H12O3 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12716 MNXM5999 (+)-Pinoresinol (+)-Pinoresinol null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)OC)O HGXBRUKMWQGOIE-AFHBHXEDSA-N 40 InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1 C05366 CPD-8905 cpd12717 MNXM35332 2-Naphthylamide sulfate 2-Naphthylamide sulfate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12718 MNXM65380 Octylamide sulfate Octylamide sulfate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12719 MNXM35801 29-MOS 29-MOS null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12720 MNXM41810 Aminosugars Aminosugars null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 28963;22481;22530;2662 C05383 cpd12721 MNXM20080 Oligouronides Oligouronides C12H14O12 350 ModelSEED -2 1 0 null 0 -412.77 2.66975 null null null null LLVVMXFNKAHVEZ-SJJWUPISSA-N 7765 InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/t2-,4-,5+,6-,7-,8?,11+,12-/m0/s1 cpd12722 MNXM36409 3-Deoxy-D-manno-octulosono-lipid(A) 3-Deoxy-D-manno-octulosono-lipid(A) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 28022;1495;20008 cpd12723 MNXM6923 (4S)-5-Hydroxy-2,4-dioxopentanoate (4S)-5-Hydroxy-2,4-dioxopentanoate C5H5O5 145.0907 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OCC(=O)CC(=O)C(=O)[O-] PHPQIPPBBQUFII-UHFFFAOYSA-M 86001 InChI=1S/C5H6O5/c6-2-3(7)1-4(8)5(9)10/h6H,1-2H2,(H,9,10)/p-1 C05406 5-OH-2-4-DIOXOPENTANOATE cpd12724 MNXM34977 2-Dehydro-3-deoxy-D-alabinonate 2-Dehydro-3-deoxy-D-alabinonate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12725 MNXM10285 5,6beta-Epoxy-5alpha-cholestane 5,6beta-Epoxy-5alpha-cholestane null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12726 MNXM10346 5alpha-Cholestan-5,6beta-diol 5alpha-Cholestan-5,6beta-diol null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12727 MNXM9092 RING RING null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12728 MNXM41269 alpha-D-Ribose 1-diphosphate alpha-D-Ribose 1-diphosphate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null IFCVBEAOTXDWNE-TXICZTDVSA-K 28764;10268;22411 InChI=1S/C5H12O11P2/c6-1-2-3(7)4(8)5(14-2)15-18(12,13)16-17(9,10)11/h2-8H,1H2,(H,12,13)(H2,9,10,11)/p-3/t2-,3-,4-,5-/m1/s1 cpd12729 MNXM3728 Urate-3-ribonucleoside Urate-3-ribonucleoside C10H12N4O7 300 ModelSEED 0 1 0 null 0 -215.13 3.25219 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(=O)[nH]c(=O)c2c1[nH]c(=O)[nH]2 MFGPUMDDJCTHOI-UMMCILCDSA-N 50547;50546;9887 InChI=1S/C10H12N4O7/c15-1-2-4(16)5(17)8(21-2)14-6-3(11-9(19)12-6)7(18)13-10(14)20/h2,4-5,8,15-17H,1H2,(H2,11,12,19)(H,13,18,20)/t2-,4-,5-,8-/m1/s1 C05513 URATE-3-RIBONUCLEOSIDE cpd12730 MNXM38027 5-Aminomethyldihydrolipoylprotein 5-Aminomethyldihydrolipoylprotein null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12731 MNXM10689 Aminoacyl-L-methionine Aminoacyl-L-methionine null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C05524 cpd12732 MNXM5925 S-Glutathionyl-L-cysteine S-Glutathionyl-L-cysteine C13H22N4O8S2 426.466 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)[O-])[NH3+])CSSC[C@@H](C(=O)[O-])[NH3+] BNRXZEPOHPEEAS-FXQIFTODSA-M 21264;8959 InChI=1S/C13H22N4O8S2/c14-6(12(22)23)1-2-9(18)17-8(11(21)16-3-10(19)20)5-27-26-4-7(15)13(24)25/h6-8H,1-5,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)/p-1/t6-,7-,8-/m0/s1 C05526 CPD-921 cpd12733 MNXM21798 SO2 Sulfur dioxide null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12734 MNXM5612 Aminoadip.-S Aminoadip.-S C6H10NO3RS 176 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *SC(=O)CCC[C@@H](C(=O)[O-])[NH3+] 10211 C05535 cpd12735 MNXM14541 3-Dehydroxycarnitine 3-Dehydroxycarnitine null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12736 MNXM97151 Protein N6-methyl-L-lysine Protein N6-methyl-L-lysine C8H15N3O2R2 187 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH2+]CCCC[C@@H](C(=O)N*)NC(=O)* 8555 C05544 cpd12737 MNXM4089 Protein N6,N6-dimethyl-L-lysine Protein N6,N6-dimethyl-L-lysine C9H17N3O2R2 201 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCC[NH+](C)C 8552 C05545 cpd12738 MNXM4790 Protein N6,N6,N6-trimethyl-L-lysine Protein N6,N6,N6-trimethyl-L-lysine C10H20N3O2R2 216 ModelSEED 1 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCC[N+](C)(C)C 8551 C05546 cpd12739 MNXM41828 Aminoadip. Aminoadip. null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12740 MNXM37835 5'-Phospho-D-1-ribulosylformimine 5'-Phospho-D-1-ribulosylformimine null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 1970 cpd12741 MNXM11594 Formylisoglutamate Formylisoglutamate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12742 MNXM163 HI HI I 127 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null XMBWDFGMSWQBCA-UHFFFAOYSA-M HMDB12238;HMDB59634 209785;209818;622410 16382;14460;49698;5946;43451;5591;50317 InChI=1S/HI/h1H/p-1 C00708;C05590 i CPD-387 cpd12743 MNXM47618 Copachrome Copachrome null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12744 MNXM531732 Melanin Melanin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null XUMBMVFBXHLACL-UHFFFAOYSA-N HMDB04068 5665848 89634 InChI=1S/C18H10N2O4/c1-5-13-9-7(3-19-13)12-10-8(11(9)17(23)15(5)21)4-20-14(10)6(2)16(22)18(12)24/h3-4,19-20H,1-2H3 C05606 melanin CPD-12379;CPD-12380;CPD-12419 cpd12745 MNXM60109 Lignin Lignin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 6457;25037 C05615 cpd12746 MNXM92269 Diacylglyceryl-2-aminoethylphosphonate Diacylglyceryl-2-aminoethylphosphonate C7H11NO7PR2 254 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(OC[CH](OC(=O)*)COC(=O)*)CC[NH3+] C05675 cpd12747 MNXM92270 Diacylglyceryl-2-trimethylaminoethylphosphonate Diacylglyceryl-2-trimethylaminoethylphosphonate C10H18NO7PR2 297 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)O[CH](COP(=O)(CC[N+](C)(C)C)[O-])COC(=O)* C05676 cpd12748 MNXM12125 Lipophosphonoglycan Lipophosphonoglycan null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C05677 cpd12749 MNXM6415 R R null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 8735 C05693 cpd12750 MNXM6205 CH3-R CH3-R null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3274 C05694 cpd12751 MNXM65196 O-Phosphorylhomoserine O-Phosphorylhomoserine C4H9NO6P 198 ModelSEED -1 1 0 null 0 -335.03 0.360919 null null null [O-]C(=O)[CH](CCOP(=O)([O-])[O-])[NH3+] FXDNYOANAXWZHG-UHFFFAOYSA-L 21969;7697 InChI=1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/p-2 C05702 cpd12752 MNXM14451 3',5'-Adenosine 5'-diphosphate 3',5'-Adenosine 5'-diphosphate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12753 MNXM6349 N-Hydroxy-amino acid N-Hydroxy-amino acid C2H3NO3R 90 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](NO)* 50760;21738;7298 C05710 cpd12754 MNXM3000 Cyanohydrin Cyanohydrin C2HNOR2 57 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#CC(O)(*)* 23437;3981 C05712 cpd12755 MNXM7214 Cyanoglycoside Cyanoglycoside C8H11NO6R2 219 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC(C#N)(*)*)[C@@H]([C@H]([C@@H]1O)O)O 3980 C05713 cpd12756 MNXM6071 2-Oxoacid oxime 2-Oxoacid oxime C2HNO3R 88 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C(=N/O)/* 28305;1246;19735 C05718 cpd12757 MNXM3706 Reduced 2,6-Dichlorophenolindophenol Reduced 2,6-Dichlorophenolindophenol null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(cc1)Nc1cc(Cl)c(c(c1)Cl)[O-] IFTGQCOAUCEONK-UHFFFAOYSA-M InChI=1S/C12H9Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,15-17H/p-1 C05720 CPD-13079 cpd12758 MNXM59961 Reduced methylene blue Reduced methylene blue null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN(c1ccc2c(c1)Sc1c(N2)ccc(c1)N(C)C)C QTWZICCBKBYHDM-UHFFFAOYSA-N InChI=1S/C16H19N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10,17H,1-4H3 C05721 cpd12759 MNXM93830 Poly-gamma-D-glutamate Poly-gamma-D-glutamate C5H7NO3 131 ModelSEED 0 1 0 null 0 10000000 1.69018 null null null *[NH2+][C@@H](C(=O)[O-])CCC(=O)* cpd12761 MNXM19281 Mercapturonate Mercapturonate C5H7NO3RS 162 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd12762 MNXM7734 rsalagly R-S-Alanylglycine C5H8N2O3RS 177 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 8744 cpd12763 MNXM55369 Glycogen amylose chain Glycogen amylose chain null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 28141;24381;5468 cpd12764 MNXM55367 Glycogen amylopectin chain(n) Glycogen amylopectin chain(n) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 28720;24380;5467 cpd12766 MNXM55370 Glycogen amylose chain(n)-1,6-amylose chain(4) Glycogen amylose chain(n)-1,6-amylose chain(4) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 28704;24382;5469 cpd12767 MNXM55368 Glycogen amylose chain-1,6-alpha-D-glucose Glycogen amylose chain-1,6-alpha-D-glucose null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 27927;24383;5470 cpd12768 MNXM10729 Apoferritin Apoferritin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 2784 C05779 apofetn cpd12769 MNXM8317 Apotransferrin Apotransferrin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 2786 C05780 apotfen cpd12770 MNXM12556 Oxyhemoglobin Oxyhemoglobin null 0 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null 7861 C05781 Oxyhemoglobins cpd12771 MNXM12311 Myoglobin Myoglobin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 7044 C05782 cpd12772 MNXM11241 Cytochrome a Cytochrome a null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C05783 cpd12773 MNXM10894 Catalase Catalase null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C05784 cpd12774 MNXM12619 Peroxidase Peroxidase null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 8027 C05785 cpd12775 MNXM88582 Urobilinogens Urobilinogens null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12776 MNXM88583 Urobilins Urobilins null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12777 MNXM54123 Galactan Galactan C12H22O11 342 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O*)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O*)O)O HMDB04162 37165;24134;5249 C05796 Galactans cpd12778 MNXM43246 Bacterio-chlorophylls Bacterio-chlorophylls null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 38201;22687;2977 C05799 cpd12780 MNXM5489 2-Polyprenylphenol 2-Polyprenylphenol C16H22O 230 ModelSEED 0 1 0 null 0 43.03 1.32736 null null null C/C(=C\Cc1ccccc1O)/CCC=C(C)C 1269;78350 C05807 2-Polyprenyl-Phenol cpd12781 MNXM10311 5-Hydroxy-2-polyprenylphenol 5-Hydroxy-2-polyprenylphenol C16H22O2 246 ModelSEED 0 1 0 null 0 3.55 1.46908 null null null C/C(=C\Cc1ccc(cc1O)O)/CCC=C(C)C 2063 C05808 cpd12783 MNXM442 cll_378 Menaquinol C21H26O2 310 ModelSEED 0 1 0 null 0 11.731 2.55061 null null null C/C(=C\Cc1c(C)c(O)c2c(c1O)cccc2)/CCC=C(C)C HMDB60487 18151;14581;15028;18158;26525;60024;6748;8783 C05819 Menaquinols cpd12784 MNXM88155 (Phosphoglyceryl)3-N-acetyl-beta-D-mannosaminyl-1,4-N-acetyl-D- glucosaminyldiphosphoundecaprenol (Phosphoglyceryl)3-N-acetyl-beta-D-mannosaminyl-1,4-N-acetyl-D- glucosaminyldiphosphoundecaprenol null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 27720;18838;294 cpd12785 MNXM3841 4-Hydroxy-3-polyprenylbenzoate 4-Hydroxy-3-polyprenylbenzoate C17H21O3 273 ModelSEED -1 1 0 null 0 -39.6 1.47665 null null null C/C(=C\Cc1cc(ccc1O)C(=O)[O-])/CCC=C(C)C HKIMBCGCVPYUTJ-NTUHNPAUSA-M HMDB60388 60878;61122 InChI=1S/C17H22O3/c1-12(2)5-4-6-13(3)7-8-14-11-15(17(19)20)9-10-16(14)18/h5,7,9-11,18H,4,6,8H2,1-3H3,(H,19,20)/p-1/b13-7+ C18131 CPD-9318 cpd12786 MNXM88156 (Phosphoglyceryl)n-(Phosphoglyceryl)3-N-acetyl-beta-D-mannosaminyl- 1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol (Phosphoglyceryl)n-(Phosphoglyceryl)3-N-acetyl-beta-D-mannosaminyl- 1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol C89H152N2O47P8 2248 ModelSEED -8 1 0 null 0 -2070.42 7.42097 null null null null 27738;18839;295 cpd12787 MNXM88167 (Phosphoglycerylglycosyl)n-(Phosphoglyceryl)3-N-acetyl-beta-D- mannosaminyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol (Phosphoglycerylglycosyl)n-(Phosphoglyceryl)3-N-acetyl-beta-D- mannosaminyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol C107H182N2O62P8 2734 ModelSEED -8 1 0 null 0 -2545.86 10.3636 null null null null 28467;18840;296 cpd12788 MNXM7283 Dehydrodolichol diphosphate Dehydrodolichol diphosphate C25H42O7P2 516 ModelSEED -2 1 0 null 0 -326.82 1.53205 null null null C/C(=C/CC/C(=C\COP(=O)(OP(=O)(O)[O-])[O-])/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C JMVSBFJBMXQNJW-PSTDWBAXSA-K HMDB60469 81086 InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15+,24-17-,25-19- C17435 CPD-9457 cpd12789 MNXM4485 macchitppdol Man-beta1->4GlcNAc-beta1->4GlcNAc-PP-Dol C37H64N2O22P2 950 ModelSEED -2 1 0 null 0 -867.24 4.82849 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OCC[CH](CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)NC(=O)C CMBCFQGXXHOGEH-GRUWKLFASA-L InChI=1S/C47H82N2O22P2/c1-26(2)13-9-14-27(3)15-10-16-28(4)17-11-18-29(5)19-12-20-30(6)21-22-64-72(60,61)71-73(62,63)70-46-37(49-32(8)54)40(57)43(35(25-52)67-46)68-45-36(48-31(7)53)39(56)44(34(24-51)66-45)69-47-42(59)41(58)38(55)33(23-50)65-47/h13,15,17,19,30,33-47,50-52,55-59H,9-12,14,16,18,20-25H2,1-8H3,(H,48,53)(H,49,54)(H,60,61)(H,62,63)/p-2/b27-15+,28-17+,29-19-/t30?,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,46-,47+/m1/s1 macchitppdol;mpdol cpd12790 MNXM41231 Man-alpha1->3Man-beta1->4GlcNAc-beta1->4GlcNAc-PP-Dol Man-alpha1->3Man-beta1->4GlcNAc-beta1->4GlcNAc-PP-Dol C53H90N2O27P2 1248 ModelSEED -2 1 0 null 0 -969.54 6.24965 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OCC[CH](CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O)NC(=O)C HMDB62446;HMDB62768 28067;10265;22408 C05861 cpd12791 MNXM31421 m4macchitppdol (alpha-D-Mannosyl)4-beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol C61H104N2O42P2 1598 ModelSEED -2 1 0 null 0 -1501.16 10.6702 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OCC[CH](CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O)O)O)O)O)NC(=O)C 37633;18828;462 C05864 cpd12792 MNXM31425 (alpha-D-Mannosyl)8-beta-D-mannosyl- diacetylchitobiosyldiphosphodolichol (alpha-D-Mannosyl)8-beta-D-mannosyl- diacetylchitobiosyldiphosphodolichol C95H160N2O62P2 2382 ModelSEED -2 1 0 null 0 -2078.9 16.6703 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OCC[CH](CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O)O)O)O)[C@H]([C@@H]([C@@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)O)O)O)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O)O)O)O)O)NC(=O)C 37637;18832;466 C05868 m8mpdol cpd12793 MNXM9459 (alpha-D-Mannosyl)9-beta-D-mannosyl- diacetylchitobiosyldiphosphodolichol (alpha-D-Mannosyl)9-beta-D-mannosyl- diacetylchitobiosyldiphosphodolichol null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 37638;18833;467 C05869 cpd12794 MNXM78338 Protein N-(N-acetyl-D-glucosaminyl-(alpha-D-mannosyl)3-beta-D-mannosyl- diacetylchitobiosyl)-L-asparagine Protein N-(N-acetyl-D-glucosaminyl-(alpha-D-mannosyl)3-beta-D-mannosyl- diacetylchitobiosyl)-L-asparagine null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12795 MNXM16928 Crosslinked peptideglycan Crosslinked peptideglycan null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C05896 cpd12796 MNXM91833 10-Formyl-THF-polyglutamate 10-Formyl-THF-polyglutamate C30H33N9O13 727 ModelSEED -4 1 0 null 0 -358.73 3.90469 null null null O=CN(c1ccc(cc1)C(=O)N[C@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])C[C@H]1CNc2c(N1)c(=O)[nH]c(n2)N UEASZQUTJQWRPJ-BVBHFADKSA-K InChI=1S/C30H37N9O13/c31-30-37-24-23(26(46)38-30)33-15(11-32-24)12-39(13-40)16-3-1-14(2-4-16)25(45)36-19(29(51)52)6-9-21(42)34-17(27(47)48)5-8-20(41)35-18(28(49)50)7-10-22(43)44/h1-4,13,15,17-19,33H,5-12H2,(H,34,42)(H,35,41)(H,36,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H4,31,32,37,38,46)/p-3/t15-,17+,18+,19+/m1/s1 cpd12797 MNXM21045 Poly-L-glutamate Poly-L-glutamate C15H19N3O10 401 ModelSEED -4 1 0 null 0 -369.8 1.57156 null null null null cpd12798 MNXM55300 Glyceroglycolipid Glyceroglycolipid null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12799 MNXM93172 Aminoacyl-phosphatidylglycerol Aminoacyl-phosphatidylglycerol C10H14NO11PR3 358 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@H](COP(=O)(OC[C@H](OC(=O)*)COC(=O)*)[O-])COC(=O)[C@@H]([NH3+])* C05976 cpd12800 MNXM91873 2-Acyl-1-alkyl-sn-glycero-3-phosphate 2-Acyl-1-alkyl-sn-glycero-3-phosphate C4H6O7PR2 199 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *OC[C@@H](OC(=O)*)COP(=O)([O-])[O-] C05977 cpd12801 MNXM722717 cdlp Cardiolipin C13H16O17P2R4 510 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[CH](COP(=O)(OC[C@H](OC(=O)*)COC(=O)*)[O-])COP(=O)(OC[C@H](OC(=O)*)COC(=O)*)[O-] 28494;23037;3411;41403;62237 C05980 clpn_cho CARDIOLIPIN cpd12802 MNXM106 Phosphatidylinositol-3,4,5-trisphosphate Phosphatidylinositol-3,4,5-trisphosphate C11H16O22P4R2 626 ModelSEED -4 1 0 null 0 10000000 10000000 null null null *C(=O)O[C@@H](COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)([O-])[O-])[C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])[O-])COC(=O)* HMDB04249 179838;38117 16618;11284;14807;26039;8136;57836;83243 C05981 pail345p_cho PHOSPHATIDYLINOSITOL-345-TRIPHOSPHATE cpd12803 MNXM5646 Branched chain fatty acid Branched chain fatty acid null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 35819;22919;3166;58955 C05996 cpd12804 MNXM13739 (R)-3-Methyl-2-oxobutanoate (R)-3-Methyl-2-oxobutanoate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12805 MNXM31735 (S)-3-Hydroxy-3-methyl-2-oxopentanoate (S)-3-Hydroxy-3-methyl-2-oxopentanoate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null YJVOWRAWFXRESP-LURJTMIESA-M 27765;18736;379;53335 InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m0/s1 cpd12806 MNXM17000 Cytochrome c3 Cytochrome c3 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 4069 cpd12807 MNXM51849 EF-Ts EF-Ts null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12808 MNXM12603 Pentosans Pentosans null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12809 MNXM5822 Methylcorrinoid Methylcorrinoid C62H90CoN13O15P 1347.378 ModelSEED 2 1 0 null 0 10000000 10000000 null null null C[C@@H](O[P]([O-])(O[C@H]1[C@@H](O)[C@H](O[C@@H]1CO)[N]2C=[N+]([H])C3=CC(=CC=C23)OC)=O)CNC(=O)CC[C@@]6([C@@H](CC(N)=O)[C@@H]5[C@@]4(C)[C@@](C)(CC(N)=O)[C@H](CCC(=O)N)C9=[N+]4[Co--]78(N5C6=C(C%11=[N+]7C(=CC%10=[N+]8C(=C9C)[C@@](CC(=O)N)([C@@H]%10CCC(N)=O)C)C(C)(C)[C@@H]%11CCC(N)=O)C)C)C UYWMRHPUIKQQCC-STRHOJQKSA-M InChI=1S/C61H88N13O15P.CH3.Co/c1-29(88-90(84,85)89-52-40(27-75)87-56(51(52)83)74-28-69-38-21-32(86-10)11-15-39(38)74)26-68-48(82)19-20-58(6)36(22-45(65)79)55-61(9)60(8,25-47(67)81)35(14-18-44(64)78)50(73-61)31(3)54-59(7,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(4,5)34(13-17-43(63)77)49(71-41)30(2)53(58)72-55;;/h11,15,21,23,28-29,33-36,40,51-52,55-56,75,83H,12-14,16-20,22,24-27H2,1-10H3,(H15,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);1H3;/q;;+2/p-1/t29-,33-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59+,60+,61+;;/m1../s1 C06020 Methylated-corrinoid-Fe-S-Proteins cpd12810 MNXM5691 Corrinoid Corrinoid C61H87CoN13O15P 1332.343 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[C@@H](O[P]([O-])(O[C@H]1[C@@H](O)[C@H](O[C@@H]1CO)[N]2C=[N+]([H])C3=CC(=CC=C23)OC)=O)CNC(=O)CC[C@@]6([C@@H](CC(N)=O)[C@@H]5[C@@]4(C)[C@@](C)(CC(N)=O)[C@H](CCC(=O)N)C9=[N+]4[Co-3]78N5C6=C(C%11=[N+]7C(=CC%10=[N+]8C(=C9C)[C@@](CC(=O)N)([C@@H]%10CCC(N)=O)C)C(C)(C)[C@@H]%11CCC(N)=O)C)C BQYQPZPYEABPHC-CTXFXILDSA-M InChI=1S/C61H88N13O15P.Co/c1-29(88-90(84,85)89-52-40(27-75)87-56(51(52)83)74-28-69-38-21-32(86-10)11-15-39(38)74)26-68-48(82)19-20-58(6)36(22-45(65)79)55-61(9)60(8,25-47(67)81)35(14-18-44(64)78)50(73-61)31(3)54-59(7,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(4,5)34(13-17-43(63)77)49(71-41)30(2)53(58)72-55;/h11,15,21,23,28-29,33-36,40,51-52,55-56,75,83H,12-14,16-20,22,24-27H2,1-10H3,(H15,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);/q;+1/p-1/t29-,33-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59+,60+,61+;/m1./s1 C06021 CoI-Corrinoid-Fe-S-proteins cpd12811 MNXM48488 D-Glucosaminide D-Glucosaminide C18H35N3O13 501 ModelSEED 0 1 0 null 0 -404.62 4.53403 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)[NH3+])O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O)O)[NH3+] HMDB04270 35373;20997;4165 C06023;C00734 cpd12812 MNXM16859 TGDG TGDG C23H36O20R2 634 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@@H](OC[C@H](OC(=O)*)COC(=O)*)[C@@H]([C@H]([C@H]3O)O)O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O C06036 CPD-10364 cpd12813 MNXM1888 DGDG DGDG C17H26O15R2 472 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 28396;23719;4539 C06037 cpd12814 MNXM15707 acyl1->6Galbeta1->3acyl2Gro acyl1->6Galbeta1->3acyl2Gro C12H15O11R3 338 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)O[C@@H](CO[C@@H]1O[C@H](COC(=O)*)[C@@H]([C@@H]([C@H]1O)O)O)COC(=O)* 76256 C06038 ACYL1-6GALBETA1-3ACYL2GRO cpd12815 MNXM2367 cll_416 Diglucosyl-diacylglycerol C17H26O15R2 472 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H](OC(=O)*)COC(=O)*)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O 76264 C06040 diacyl-3-O-glucl-1-6-gluc-sn-glycerol cpd12816 MNXM93436 Glycerophosphoglycoglycerolipid Glycerophosphoglycoglycerolipid C20H32O20PR2 625 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@@H](COP(=O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OC[CH](OC(=O)*)COC(=O)*)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)[O-])O C06041;C20897 cpd12817 MNXM60221 Lipoteichoic acid Lipoteichoic acid C92H176O140P25R2 4297 ModelSEED -25 1 0 null 0 10000000 10000000 null null null OC[C@@H](COP(=O)(OC[C@@H](COP(=O)(OC[C@@H](COP(=O)(OC[C@@H](COP(=O)(OC[C@@H](COP(=O)(OC[C@@H](COP(=O)(OC[C@@H](COP(=O)(OC[C@@H](COP(=O)(OC[C@@H](COP(=O)(OC[C@@H](COP(=O)(OC[C@@H](COP(=O)(OC[C@@H](COP(=O)(OC[C@@H](COP(=O)(OC[C@@H](COP(=O)(OC[C@@H](COP(=O)(OC[C@@H](COP(=O)(OC[C@@H](COP(=O)(OC[C@@H](COP(=O)(OC[C@@H](COP(=O)(OC[C@@H](COP(=O)(OC[C@@H](COP(=O)(OC[C@@H](COP(=O)(OC[C@@H](COP(=O)(OC[C@@H](COP(=O)(OC[C@@H](COP(=O)(OC[C@H]1O[C@H](O[C@H]2[C@@H](OC[CH](OC(=O)*)COC(=O)*)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O)[O-])O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)[O-])O)[O-])O)[O-])O)[O-])O)[O-])O)[O-])O)[O-])O)O)O 28640;25063;6496 C06042;C20898 cpd12818 MNXM48378 D-Alanyl-lipoteichoic acid D-Alanyl-lipoteichoic acid C167H301N25O165P25R2 6072 ModelSEED -25 1 0 null 0 10000000 10000000 null null null null 28550;20896;4090 cpd12819 MNXM7215 Cyclic amidines Cyclic amidines null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12820 MNXM14675 4,5-Dihydro-5,5-dimethyl-4-(3-oxobutyl)furan-2(3H)-onehexanoate 4,5-Dihydro-5,5-dimethyl-4-(3-oxobutyl)furan-2(3H)-onehexanoate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12821 MNXM18654 Indole alkaloid Indole alkaloid null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 38958;24795;5901 cpd12822 MNXM7677 Pinene Pinene C10H16 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 17187;14839;26134;8215 C06077 cpd12823 MNXM1161 Polyprenol Polyprenol C15H26O 222 ModelSEED 0 1 0 null 0 37.5 1.5241 null null null OC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C CRDAMVZIKSXKFV-YFVJMOTDSA-N HMDB04305 16619;11487;1286;19788;28600;24013;24014;4978 InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+ C01126 2-TRANS6-TRANS-FARNESOL cpd12824 MNXM11831 Hopanoid Hopanoid null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 51963;24620;5761 C06084 cpd12825 MNXM13165 Triterpenoid Triterpenoid null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB04309 36615;27151;9748 C06085 cpd12826 MNXM66023 Cytochrome P-450 oxidized form Cytochrome P-450 oxidized form null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 6806905 4057 C06109 cytP450o cpd12827 MNXM12867 Cytochrome P-450 reduced form Cytochrome P-450 reduced form null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 6806932 4058 C06110 cytP450r cpd12828 MNXM91213 glutrna(gln) Glu-tRNA(Gln) C25H33N6O19P2R2 785 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OC(=O)[C@H](CCC(=O)[O-])[NH3+])n1cnc2c1ncnc2N)[O-])O)*)[O-])O)* 29165;13345;6231 C06112 glutrna_gln L-glutamyl-tRNAGln cpd12829 MNXM89811 ASPARTYL-TRNAASN Asp-tRNA(Asn) C14H17N6O6R 366 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OC(=O)[C@H](CC(=O)[O-])[NH3+])O)*)[O-])O)*)[O-])O)* 29151 C06113 asptrna_asn L-aspartyl-tRNAAsn cpd12830 MNXM1234 Sulfatide Sulfatide C25H45NO11RS 568 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[CH]([CH](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)OS(=O)(=O)[O-])O)O 1606846 18318;14289;24142;24143;26827;36499;9338;75956 C06125 GALACTOSYLCERAMIDE-SULFATE;galactosylceramide-sulfate cpd12831 MNXM5718 Digalactosylceramidesulfate Digalactosylceramidesulfate C31H55NO16RS 730 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)OS(=O)(=O)[O-])O)O 28848;23718;4541 C06127 digalsgalside_cho Digalactosylceramide-sulfate cpd12832 MNXM5665 Ceramidepentasaccharide Ceramidepentasaccharide null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C06129 cpd12833 MNXM4447 Gal-alpha1->3(Fuc-alpha1->2)Gal-beta1->3GlcNAc-beta1->3LacCer Gal-alpha1->3(Fuc-alpha1->2)Gal-beta1->3GlcNAc-beta1->3LacCer C57H99N2O32R 1324 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O)O)O 28287;22085;28290;9792 C06130 cpd12834 MNXM6163 Fuc-alpha1->2Gal-beta1->3GlcNAc-beta1->3Gal-beta1->4Glc-beta1-1'Cer Fuc-alpha1->2Gal-beta1->3GlcNAc-beta1->3Gal-beta1->4Glc-beta1-1'Cer C51H89N2O27R 1162 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O)O)O)O)O C06131 cpd12835 MNXM4446 Type A glycolipid Type A glycolipid C59H102N3O32R 1365 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O)O)O 9788 C06132 cpd12836 MNXM97437 Poly-beta-hydroxybutyrate Poly-beta-hydroxybutyrate C16H24O9R 361 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *O[CH](CC(=O)*)C 8295 C06143 cpd12837 MNXM9349 ((R)-3-Hydroxybutanoyl)(n-2) ((R)-3-Hydroxybutanoyl)(n-2) C8H12O5R 189 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 3 cpd12838 MNXM48536 D-Inositol D-Inositol null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12839 MNXM48573 D-myo-Inositol 5-phosphate D-myo-Inositol 5-phosphate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12840 MNXM91229 Levan n Levan n C18H32O16 504 ModelSEED 0 1 0 null 0 -537.91 3.9438 null null null OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)OC[C@H]1O[C@]([C@H]([C@@H]1O)O)(O)CO ZFTFOHBYVDOAMH-XNOIKFDKSA-N HMDB03539 InChI=1S/C18H32O16/c19-1-7-10(23)14(27)17(5-21,33-7)31-3-9-12(25)15(28)18(6-22,34-9)30-2-8-11(24)13(26)16(29,4-20)32-8/h7-15,19-29H,1-6H2/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-/m1/s1 C06215 Levan cpd12841 MNXM31515 (N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-pentapeptidyl)(n+1)- diphosphoundecaprenol (N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-pentapeptidyl)(n+1)- diphosphoundecaprenol C175H273N24O70P2 3891 ModelSEED -11 1 0 null 0 -2156.26 18.1895 null null null null cpd12842 MNXM31513 (N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-pentapeptidyl)(n)- diphosphoundecaprenol (N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-pentapeptidyl)(n)- diphosphoundecaprenol C135H212N16O49P2 2902 ModelSEED -8 1 0 null 0 -1489.7 12.9044 null null null null 28407;18636;287 cpd12843 MNXM57764 fe3hox Fe(III)hydroxamate C3H6FeN3O6R3 239 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)NO[Fe](ONC(=O)*)ONC(=O)* 28163;21131;4992 C06227 fe3hox CPD0-2114 cpd12844 MNXM1587 Phytonadiol Phytonadiol C31H48O2 452 ModelSEED 0 1 0 null 0 2.511 2.6484 null null null C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/Cc1c(C)c(O)c2c(c1O)cccc2)/C BUFJIHPUGZHTHL-NKFFZRIASA-N HMDB60502 28433;10011;27303 InChI=1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24,32-33H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1 C03313 CPD-12831 cpd12845 MNXM16867 Gla protein Gla protein C7H6N2O6R2 216 ModelSEED -2 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@H](CC(C(=O)[O-])C(=O)[O-])NC(=O)* 5366 C06246 CPD-11500 cpd12846 MNXM92342 Gla protein precursor Gla protein precursor C6H7N2O4R2 173 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCC(=O)[O-] 5367 C06247 cpd12847 MNXM96175 Apo-[carboxylase] Apo-[carboxylase] C7H13N3O2R2 173 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCC[NH3+] 2777 C06249 cpd12848 MNXM96075 btn_cbxl Holo-[carboxylase] C17H27N5O4R2S 399 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCCNC(=O)CCCC[C@@H]1SC[CH]2[CH]1NC(=O)N2 C06250 btnCCP cpd12849 MNXM62358 Lysophospholipid Lysophospholipid C4H6O7PR2 199 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *OP(=O)(OC[CH](COC(=O)*)O)[O-] 16961;14542;36570;6606 C06254 Lysophospholipids cpd12850 MNXM90829 Globin Globin R 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 5386 C06258 cpd12851 MNXM11556 Ferrocytochrome b Ferrocytochrome b HR 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 5034 C06259 cpd12852 MNXM11551 Ferricytochrome b Ferricytochrome b R 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 5022 C06260 ficytb cpd12853 MNXM128973 P P null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12854 MNXM130617 Si Si null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12855 MNXM41651 Al Al null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null XAGFODPZIPBFFR-UHFFFAOYSA-N HMDB15456 28984;22471;2616;33629;37968;37969;37970 InChI=1S/Al C06264 cpd12856 MNXM16525 C C null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C06265 cpd12857 MNXM119596 B B null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12858 MNXM88705 V V null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [V+5] DIMMBYOINZRKMD-UHFFFAOYSA-N 33003 InChI=1S/V/q+5 V+5 cpd12859 MNXM499438 Cr Cr null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [Cr] VYZAMTAEIAYCRO-UHFFFAOYSA-N 28073;23235;3678;50076 InChI=1S/Cr C06268 cpd12860 MNXM42626 As As null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [AsH3] RBFQJDQYXXHULB-UHFFFAOYSA-N 29752 InChI=1S/AsH3/h1H3 C06269 cpd12861 MNXM7070 Anthocyanidin-3,5-diglucoside Anthocyanidin-3,5-diglucoside C27H28O15R2 594 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc(=O)cc3c2cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c(o3)c2cc(*)c(c(c2)*)O)[C@@H]([C@H]([C@@H]1O)O)O 15764;13839;22570;2753;77641 C06361 cpd12862 MNXM101834 Hydroxycinnamoyl-CoA Hydroxycinnamoyl-CoA C30H40N7O18P3S 911.661 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)C[CH](c1ccccc1)O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O AAZZVFONLHYNDZ-NVQRUNIKSA-J 71290;71294 InChI=1S/C30H44N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,18-19,23-25,29,38,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t18?,19-,23-,24-,25+,29-/m1/s1 C06362 CPD-513 cpd12863 MNXM7071 Anthocyanidin 3-glucoside-5-hydroxycinnamoylglucoside Anthocyanidin 3-glucoside-5-hydroxycinnamoylglucoside null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](Oc2cc3c(oc2c2c(*)c(*)c(c(c2*)*)*)c(*)c(c(/c/3=[O+]\[CH]2O[C@H](COC(=O)/C=C/c3ccc(cc3)O)[C@H]([C@@H]([C@H]2O)O)O)*)*)[C@@H]([C@H]([C@@H]1O)O)O 17178;13838;22567;2752 C06363 cpd12864 MNXM6025 1,2-Diacyl-3-O-(alpha-D-glucopyranosyl)-sn-glycerol 1,2-Diacyl-3-O-(alpha-D-glucopyranosyl)-sn-glycerol C11H16O10R2 310 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OC[C@H](OC(=O)*)COC(=O)*)[C@@H]([C@H]([C@@H]1O)O)O 17670;11145;18874;491;76165 C06364 12-DIACYL-3-O-ALPHA-D-GLUCOPYRANOSYL cpd12865 MNXM163395 Glcalpha1->2Glcalpha1->3acyl2Gro Glcalpha1->2Glcalpha1->3acyl2Gro C17H26O15R2 472 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OC[C@H](OC(=O)*)COC(=O)*)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C06365 12-DIACYL-3-O-ALPHA-D-GLUCOPYRANOSYL1 cpd12866 MNXM4427 N-Acyl-D-amino acid N-Acyl-D-amino acid C3H2NO3R2 102 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *C(=O)N[C@@H](C(=O)[O-])* 15778;12474;21631;7224;59876 C06378 N-ACYL-D-AMINO-ACID cpd12868 MNXM96289 [Protein]-D-serine [Protein]-D-serine C4H6N2O3R2 132 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H](C(=O)N*)NC(=O)* C06396 Protein-D-serines cpd12869 MNXM41171 4-alpha-D-(1,4-alpha-D-Glucanosyl)n trehalose 4-alpha-D-(1,4-alpha-D-Glucanosyl)n trehalose C18H32O16 504 ModelSEED 0 1 0 null 0 -535.24 4.52507 null null null OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O 28778;19020;690 C06400 cpd12870 MNXM97682 [Ribulose-1,5-bisphosphate-carboxylase]-lysine [Ribulose-1,5-bisphosphate-carboxylase]-lysine C7H13N3O2R2 173 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCC[NH3+] 10179 Rubisco-lysine cpd12871 MNXM96165 [Ribulose-1,5-bisphosphate-carboxylase]-N6-methyl-L-lysine [Ribulose-1,5-bisphosphate-carboxylase]-N6-methyl-L-lysine C8H15N3O2R2 187 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH2+]CCCC[C@@H](C(=O)N*)NC(=O)* 10178 cpd12872 MNXM92064 [Methionine synthase]-cob(I)alamin [Methionine synthase]-cob(I)alamin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)*.OC[C@H]1O[C@@H]([C@@H]([C@@H]1OP(=O)(O[C@@H](CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[CH]2N(/C/1=C(/C)\C1=[NH+]/C(=C\C3=[NH+]/C(=C(\C4=[NH+][C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)/C)/[C@@]([C@@H]3CCC(=O)N)(C)CC(=O)N)/C([C@@H]1CCC(=O)N)(C)C)[Co+])C)[O-])O)n1cnc2c1cc(C)c(c2)C cpd12873 MNXM92066 [Methionine synthase]-methylcob(I)alamin [Methionine synthase]-methylcob(I)alamin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)*.OC[C@H]1O[C@@H]([C@@H]([C@@H]1OP(=O)(O[C@@H](CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[CH]2N(/C/1=C(/C)\C1=[NH+]/C(=C\C3=[NH+]/C(=C(\C4=[NH+][C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)/C)/[C@@]([C@@H]3CCC(=O)N)(C)CC(=O)N)/C([C@@H]1CCC(=O)N)(C)C)[Co+]C)C)[O-])O)n1cnc2c1cc(C)c(c2)C C06410 METHIONINE-SYNTHASE-METHYLCOBALAMIN cpd12874 MNXM512083 Flavoprotein Flavoprotein null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 5086 cpd12875 MNXM8986 Palmitoyl-protein Palmitoyl-protein null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C06412 cpd12876 MNXM91324 UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanine UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanine null 0 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])C)CCCC[NH3+])C)C)NC(=O)C FOEDSVRZGQIXSP-XSOIKTQOSA-J 28081;22127;9834 InChI=1S/C37H60N8O25P2/c1-15(30(53)43-20(35(58)59)8-9-23(48)42-19(7-5-6-11-38)32(55)40-16(2)34(56)57)39-31(54)17(3)66-29-25(41-18(4)47)36(68-21(13-46)27(29)51)69-72(63,64)70-71(61,62)65-14-22-26(50)28(52)33(67-22)45-12-10-24(49)44-37(45)60/h10,12,15-17,19-22,25-29,33,36,46,50-52H,5-9,11,13-14,38H2,1-4H3,(H,39,54)(H,40,55)(H,41,47)(H,42,48)(H,43,53)(H,56,57)(H,58,59)(H,61,62)(H,63,64)(H,44,49,60)/p-4/t15-,16+,17+,19-,20+,21+,22+,25+,26+,27+,28+,29+,33+,36+/m0/s1 C06432 CPD-12258 cpd12877 MNXM13842 1,3-Diacylglycerol 1,3-Diacylglycerol C5H6O5R2 148 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC(COC(=O)*)COC(=O)* 47777;18916;518 C06437 1-3-Diglycerides cpd12878 MNXM90852 Methylcobalamin Methylcobalamin C63H92CoN13O14P 1344 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456(C)N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O JEWJRMKHSMTXPP-WZHZPDAFSA-L HMDB02274 InChI=1S/C62H90N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 C06453 C06453 cpd12879 MNXM7467 Ketosteroid Ketosteroid null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C06479 cpd12880 MNXM59543 L-Seryl-tRNA L-Seryl-tRNA null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12881 MNXM59535 L-Selenocysteinyl-tRNA L-Selenocysteinyl-tRNA null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd12882 MNXM2993 Oxidized dithioerythritol Oxidized dithioerythritol C4H8O2S2 152 ModelSEED 0 1 0 null 0 -65.52 1.57731 null null null O[C@@H]1CSSC[C@@H]1O YPGMOWHXEQDBBV-ZXZARUISSA-N 28059;11922;1750;20267;4663 InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4+ C06484 45-CIS-DIHYDROXY-12-DITHIACYCLOHEXANE cpd12883 MNXM94254 4,6-Diamino-5-formamidopyrimidine 4,6-Diamino-5-formamidopyrimidine null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CNc1c(N)ncnc1N MVYUVUOSXNYQLL-UHFFFAOYSA-N HMDB04816 27983;1754;20278;83705 InChI=1S/C5H7N5O/c6-4-3(10-2-11)5(7)9-1-8-4/h1-2H,(H,10,11)(H4,6,7,8,9) C06502 cpd12884 MNXM12596 pencilca Penicilloic acid C9H11N2O5RS 260 ModelSEED -2 1 0 null 0 10000000 10000000 null null null *[NH2+][C@@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)[O-])C(=O)[O-] HMDB60617 62524;7968 C06567 pencilca cpd12885 MNXM65500 Olivanic acid Olivanic acid C9H9NO4RS 228 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *SC1=C(C(=O)[O-])N2[C@H](C1)[C@@H](C2=O)[C@@H](O)C 7768 C06663 cpd12886 MNXM19454 Monosaccharide Monosaccharide null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 35381;25407;6984 Monosaccharides cpd12887 MNXM77169 Polar amino acid Polar amino acid null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 26167;8283;62031 Polar-amino-acids cpd12888 MNXM64889 Nonpolar amino acid Nonpolar amino acid null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 25588;7619 Non-polar-amino-acids cpd12889 MNXM77597 Polyamine Polyamine null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 51349;26176;8301;88061 C06702 Polyamines cpd12890 MNXM80081 Quaternary amine Quaternary amine null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 35267;26470;8693 Quaternary-Amines cpd12891 MNXM57745 Iron chelate Iron chelate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 5975 C06704 Fe3-siderophores cpd12892 MNXM16522 Capsular polysaccharide Capsular polysaccharide null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C06705 CAPSULAR-POLYSACCHARIDES cpd12893 MNXM60215 Lipo-oligosaccharide Lipo-oligosaccharide null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 35371;25053;25060 C06706;C19596 cpd12894 MNXM83488 Teichoic acid Teichoic acid null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 30049;26866;9431 C06707 Teichoic-Acids cpd12895 MNXM96994 Xenobiotic Xenobiotic null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 1467459 Xenobiotic cpd12896 MNXM3857 4'-O-beta-D-Glucosyl-cis-p-coumarate 4'-O-beta-D-Glucosyl-cis-p-coumarate C15H17O8 325 ModelSEED -1 1 0 null 0 -230.23 1.89801 null null null OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C\C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O LJFYQZQUAULRDF-LSSWKVNRSA-M 16099;11913;1735;20253;47892 InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-3-/t10-,12-,13+,14-,15-/m1/s1 C06739 4-O-BETA-D-GLUCOSYL-CIS-P-COUMARATE cpd12897 MNXM3298 Glucosyl-limonin Glucosyl-limonin C32H42O14 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]([C@]2(C)CC[C@H]3[C@@]([C@@]42O[C@@H]4C(=O)[O-])(C)C(=O)C[C@@H]2[C@]43COC(=O)C[C@@H]4OC2(C)C)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O FYIKIBQJAJRKQM-WNCNYDOCSA-M 16063;14315;24283;5419;57626 InChI=1S/C32H42O14/c1-28(2)17-9-18(34)30(4)16(31(17)13-42-20(35)10-19(31)45-28)5-7-29(3,32(30)25(46-32)26(39)40)24(14-6-8-41-12-14)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38H,5,7,9-11,13H2,1-4H3,(H,39,40)/p-1/t15-,16+,17+,19+,21-,22+,23-,24+,25-,27+,29+,30+,31-,32-/m1/s1 C06740 GLUCOSYL-LIMONIN cpd12898 MNXM17652 Feruloyl-polysaccharide Feruloyl-polysaccharide null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 18196;14262;5048;24034 C06741 Feruloyl-polysaccharides cpd12899 MNXM21026 Poly(ADPribose) Poly(ADPribose) C15H21N5O13P2 543 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(OP(=O)(OC[C@H]1O[CH]([C@@H]([C@@H]1O)O)*)[O-])[O-] 8288 C06743 cpd12900 MNXM8109 3-Deoxyoctulosonyl-lipopolysaccharide 3-Deoxyoctulosonyl-lipopolysaccharide null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 20011;1498 C06744 3-Deoxyoctulosonyl-Lipopolysaccharides cpd12901 MNXM30385 (1,4)-beta-D-Glucuronan (1,4)-beta-D-Glucuronan null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Glucuronans cpd12902 MNXM9247 alpha-Factor alpha-Factor null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null IXKSXJFAGXLQOQ-XISFHERQSA-M 79382 InChI=1S/C80H107N19O19S/c1-42(2)30-57(93-74(111)58(34-46-38-86-53-15-9-7-13-50(46)53)94-75(112)59(35-47-39-84-41-88-47)92-69(106)51(81)33-45-37-85-52-14-8-6-12-49(45)52)73(110)90-55(23-25-66(83)102)71(108)95-60(31-43(3)4)78(115)98-27-10-16-63(98)76(113)87-40-67(103)89-54(22-24-65(82)101)70(107)96-61(36-68(104)105)79(116)99-28-11-17-64(99)77(114)91-56(26-29-119-5)72(109)97-62(80(117)118)32-44-18-20-48(100)21-19-44/h6-9,12-15,18-21,37-39,41-43,51,54-64,85-86,100H,10-11,16-17,22-36,40,81H2,1-5H3,(H2,82,101)(H2,83,102)(H,84,88)(H,87,113)(H,89,103)(H,90,110)(H,91,114)(H,92,106)(H,93,111)(H,94,112)(H,95,108)(H,96,107)(H,97,109)(H,104,105)(H,117,118)/p-1/t51-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1 Alpha-factor cpd12903 MNXM84026 Tetrasaccharide Tetrasaccharide null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 50126;26934;9503 cpd12931 MNXM124850 Colestipol Colestipol C11H28ClN5O 281 ModelSEED 0 1 0 null 0 21.96 2.00434 null null null ClC[CH]1OC1.NCCNCCNCCNCCN WKSIFTCLOJYEOB-UHFFFAOYSA-N HMDB14519 3814 InChI=1S/C4H13N3.C3H5ClO/c5-1-3-7-4-2-6;4-1-3-2-5-3/h7H,1-6H2;3H,1-2H2 C06925 cpd12991 MNXM60726 Lypressin Lypressin C46H66N13O12S2 1056 ModelSEED 1 1 0 null 0 -273.4 6.36913 null null null [NH3+]CCCC[CH](C(=O)NCC(=O)N)NC(=O)[CH]1CCCN1C(=O)[CH]1CSSC[CH]([NH3+])C(=O)N[CH](Cc2ccc(cc2)O)C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N1)CC(=O)N)CCC(=O)N)Cc1ccccc1 BJFIDCADFRDPIO-UHFFFAOYSA-P 6603 InChI=1S/C46H65N13O12S2/c47-17-5-4-9-29(40(65)52-22-38(51)63)54-45(70)35-10-6-18-59(35)46(71)34-24-73-72-23-28(48)39(64)55-31(20-26-11-13-27(60)14-12-26)43(68)56-32(19-25-7-2-1-3-8-25)42(67)53-30(15-16-36(49)61)41(66)57-33(21-37(50)62)44(69)58-34/h1-3,7-8,11-14,28-35,60H,4-6,9-10,15-24,47-48H2,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,66)(H,58,69)/p+2 C07105 cpd13044 MNXM17467 [enzyme]-lysine [enzyme]-lysine C7H13N3O2R2 173 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCC[NH3+] C07281 EIF5A-LYSINE cpd13045 MNXM11193 [eIF5A-precursor]-deoxyhypusine [eIF5A-precursor]-deoxyhypusine C11H22N4O2R2 244 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCC[NH2+]CCCC[NH3+] C07282 CPD-9973 cpd13046 MNXM43742 (1->3)-beta-D-Galactans (1->3)-beta-D-Galactans C18H32O16 504 ModelSEED 0 1 0 null 0 -535.24 4.52507 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@@H]([C@@H]2O)CO)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O DBTMGCOVALSLOR-BNXXFJMQSA-N 61771 InChI=1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11-,12-,13-,14+,15+,16-,17+,18+/m1/s1 cpd13047 MNXM39793 [Arabino-galacto-(1->6)]-(1->3)-beta-D-galactans [Arabino-galacto-(1->6)]-(1->3)-beta-D-galactans C29H48O23 766 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 10142 cpd13048 MNXM11378 Dihydrofurano derivative Dihydrofurano derivative null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C07291 cpd13049 MNXM2524 Glutaredoxin Glutaredoxin C10H16N3O6S 306 ModelSEED -1 1 0 null 0 -220.954 1.54405 null null null null 48465 C07292 cpd13050 MNXM163397 gtdss Glutaredoxin disulfide C20H30N6O12S2 610 ModelSEED -2 1 0 null 0 -434.73 3.05915 null null null null 48466;14325;7839 C07293 cpd13051 MNXM8470 Cutin Cutin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 23417 C07299 Cutins cpd13052 MNXM16935 Cutin monomer Cutin monomer null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C07300 Cutin-Monomers cpd13053 MNXM114234 Products of ATP breakdown Products of ATP breakdown null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C07305 PRODUCTS-OF-ATP-BREAKDOWN cpd13054 MNXM3979 Cacodylate Cacodylate C2H6AsO2 137 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-][As](=O)(C)C OGGXGZAMXPVRFZ-UHFFFAOYSA-M HMDB11625 5696211;6800127 16223;14171;23807;4619;48763;48765;29839;48764 InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/p-1 C07308 DIMETHYLARSINATE cpd13055 MNXM82904 Sucralfate Sucralfate C12H14O11R8 342 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@H]1O[C@@]([C@H]([C@@H]1O*)O*)(CO*)O[C@H]1O[C@H](CO*)[C@H]([C@@H]([C@H]1O*)O*)O* HMDB14508 9313 C07314 cpd13057 MNXM12640 Phlorisobutyrophenone Phlorisobutyrophenone null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc(O)c(c(c1)O)C(=O)C(C)C BNEBXEZRBLYBCZ-UHFFFAOYSA-N 133419 InChI=1S/C10H12O4/c1-5(2)10(14)9-7(12)3-6(11)4-8(9)13/h3-5,11-13H,1-2H3 C07351 CPD-7104 cpd13083 MNXM64698 Nitrazepam Nitrazepam C15H11N3O3 281 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CN=C(c2c(N1)ccc(c2)N(=O)=O)c1ccccc1 KJONHKAYOJNZEC-UHFFFAOYSA-N HMDB15534 7581 InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) C07487 cpd13195 MNXM52672 Etanercept Etanercept null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C07897 cpd13196 MNXM57525 Interferon alfa-2a Interferon alfa-2a null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 5937 cpd13197 MNXM57533 Interferon beta-1b Interferon beta-1b null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 5938 cpd13198 MNXM57536 Interferon gamma-1b Interferon gamma-1b null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 5939 cpd13199 MNXM94382 Aldesleukin Aldesleukin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C07903 cpd13218 MNXM44637 Botulin A Botulin A null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3160 C07946 cpd13267 MNXM43482 Benzalkonium chloride Benzalkonium chloride Cl 35 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *[N+](Cc1ccccc1)(C)C.Cl 3020 C08037 cpd13269 MNXM77901 Povidone-iodine Povidone-iodine C6H9I2NO 367 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[CH](N1CCCC1=O)*.II 8347 C08043 cpd13319 MNXM87181 Thyroid Thyroid null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 9584 C08215 cpd13332 MNXM17930 Fucoidan Fucoidan C18H27O21S3 679 ModelSEED -3 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@@H](C)[C@H]([C@H]([CH]1*)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)OS(=O)(=O)[O-])OS(=O)(=O)[O-].*O[C@@H]1O[C@@H](C)[C@H]([C@H]([CH]1*)O)OS(=O)(=O)[O-] 5181 C08253 Fucoidans cpd13333 MNXM89464 Polysialic acid acetylated at O-9 Polysialic acid acetylated at O-9 C11H14NO9R4 309 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[CH]([C@@H](COC(=O)C)*)O)NC(=O)*)C(=O)[O-] 58932;8324 C08721 cpd13334 MNXM40421 Agar Agar null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 2509 C08815 cpd13335 MNXM45720 Carrageenan Carrageenan null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3435 C08818 cpd13336 MNXM46595 Cholla gum Cholla gum null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd13337 MNXM55776 Gum arabic Gum arabic null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C08822 cpd13338 MNXM55777 Gum ghatti Gum ghatti null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd13339 MNXM55778 Gum karaya Gum karaya null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd13340 MNXM55779 Tragacanth Tragacanth null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C08827 cpd13341 MNXM61502 Mesquite gum Mesquite gum null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd13342 MNXM2964 Activated methyl group Activated methyl group null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C10905 HC01797 cpd13343 MNXM126684 Assert Assert null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB34885 2894 C11083 cpd13345 MNXM39796 [Dihydroxymethylglutaryl-CoA reductase (NADPH)] [Dihydroxymethylglutaryl-CoA reductase (NADPH)] null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd13346 MNXM36079 3,5,3'-Triiodophenylpyruvate 3,5,3'-Triiodophenylpyruvate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd13347 MNXM39797 [Dihydroxymethylglutaryl-CoA reductase (NADPH)] phosphate [Dihydroxymethylglutaryl-CoA reductase (NADPH)] phosphate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd13355 MNXM680707 Polybrene Polybrene C13H30Br2N2 374 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN(CCCCCCN(C)C)C.BrCCCBr KZKAYEGOIJEWQB-UHFFFAOYSA-N InChI=1S/C10H24N2.C3H6Br2/c1-11(2)9-7-5-6-8-10-12(3)4;4-2-1-3-5/h5-10H2,1-4H3;1-3H2 cpd13357 MNXM16218 Bacterio-chlorophyll c Bacterio-chlorophyll c C45H51MgN4O4R3 738 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=C(CC[C@H]1[C@H](C)C2=NC1=C1CC(=O)c3c1n1[Mg]n4c(=C2*)c(C)c(c4=CC2=NC(=Cc1c3*)[CH]([CH]2*)*)[CH](O)C)OC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C 2976;60197;81553 C11244;C18162;C18163 CPD-9093 cpd13361 MNXM82420 Solutol HS 15 Solutol HS 15 C20H40O4 344 ModelSEED 0 1 0 null 0 -129.33 1.58263 null null null CCCCCC[CH](CCCCCCCCCCC(=O)OCCO)O 9194 C11317 cpd13362 MNXM94986 Gentamicin sulfate Gentamicin sulfate C19H38N5O11R2S 546 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)[O-].*[NH2+][C@@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H]([NH3+])C[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@]([C@@H]([C@H]1O)[NH2+]C)(C)O)[NH3+])[NH3+])* 5312 C11334 cpd13363 MNXM7060 Amino group donor Amino group donor null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C11349 cpd13364 MNXM93404 Formyl-L-methionyl peptide Formyl-L-methionyl peptide C12H16N4O6R3S 347 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CSCC[CH](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])*)*)*)NC=O C11439 FORMYL-L-METHIONYL-PEPTIDE cpd13365 MNXM93585 Methionyl peptide Methionyl peptide C11H16N4O5R3S 319 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CSCC[CH](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])*)*)*)[NH3+] C11440 METHIONYL-PEPTIDE cpd13366 MNXM40075 Acetyl-[pcp] Acetyl-[pcp] C2H3ORS 76 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 2410 cpd13367 MNXM483610 3-Amino-3-(5-chloro-3,4-dihydroxyphenyl)propanoyl-[pcp] 3-Amino-3-(5-chloro-3,4-dihydroxyphenyl)propanoyl-[pcp] C9H9ClNO3RS 247 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)C[C@@H](c1cc(O)c(c(c1)Cl)O)[NH3+] 1451 cpd13368 MNXM36052 3,4-Dihydroxy-L-phenylalanyl-[pcp] 3,4-Dihydroxy-L-phenylalanyl-[pcp] C9H10NO3RS 213 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 1378 cpd13369 MNXM38065 5-Chloro-3,4-dihydroxy-L-phenylalanyl-[pcp] 5-Chloro-3,4-dihydroxy-L-phenylalanyl-[pcp] C9H9ClNO3RS 247 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 2043 cpd13370 MNXM5722 DNA containing guanine DNA containing guanine C20H27N5O17P3R2 704 ModelSEED -3 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@@H]([C@H](C1)OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)*)[O-])n1cnc2c1nc(N)[nH]c2=O)[O-])COP(=O)([O-])[O-] 4300 C11475 cpd13371 MNXM3094 Sugar Sugar null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C11477 Sugar cpd13372 MNXM7845 tRNA containing 5-aminomethyl-2-thiouridine tRNA containing 5-aminomethyl-2-thiouridine C20H30N3O17P2SR2 0 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [NH3+]Cc1cn(c(=S)nc1O)[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])COP(=O)(O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)*)[O-] 10656 C11478 tRNA-Containing-5AminoMe-2-ThioUrdines cpd13373 MNXM163411 Holo-Lys2 Holo-Lys2 HRS 34 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *S 5743 C11482 cpd13374 MNXM51183 Diphospho-myo-inositol polyphosphate Diphospho-myo-inositol polyphosphate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C11524 cpd13375 MNXM8890 myo-Inositol polyphosphate myo-Inositol polyphosphate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 18087;10604;12833 C11525 Myo-inositol-polyphosphates cpd13376 MNXM6083 3-(Acyloxy)acyl group of bacterial toxin 3-(Acyloxy)acyl group of bacterial toxin C54H89N2O25P2R7 1234 ModelSEED -2 1 0 null 0 10000000 10000000 null null null *CCCCCCC[CH](CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO*)[C@H]([C@@H]([C@H]2NC(=O)C[CH](OC(=O)*)CCCCCCC*)OC(=O)C[CH](OC(=O)*)CCCCCCC*)OP(=O)([O-])[O-])O[C@@H]([C@@H]1NC(=O)C[CH](CCCCCCC*)O)OP(=O)([O-])[O-])O C11547 3-ACYLOXYACYL-GROUP-OF-BACTERIAL-TOXIN cpd13377 MNXM6090 3-Hydroxyacyl group of bacterial toxin 3-Hydroxyacyl group of bacterial toxin C52H91N2O23P2R5 1178 ModelSEED -2 1 0 null 0 10000000 10000000 null null null *CCCCCCC[CH](CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]2O)OC(=O)C[CH](CCCCCCC*)O)NC(=O)C[CH](CCCCCCC*)O)O[C@@H]([C@H]([C@@H]1OC(=O)C[CH](CCCCCCC*)O)OP(=O)([O-])[O-])CO*)O C11548 3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN cpd13378 MNXM21048 Poly[(R)-3-hydroxyoctanoate]n Poly[(R)-3-hydroxyoctanoate]n C8H14O2 144 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC[C@H](CC(=O)*)O* 16915;14854;8299 C11549 cpd13379 MNXM12712 Poly[(R)-3-hydroxyoctanoate]x Poly[(R)-3-hydroxyoctanoate]x C8H14O2 144 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC[C@H](CC(=O)*)O* 8300 C11550 cpd13380 MNXM95603 Poly[(R)-3-hydroxybutanoate]n Poly[(R)-3-hydroxybutanoate]n C4H6O2 88 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H](CC(=O)*)C cpd13381 MNXM7687 Poly[(R)-3-hydroxybutanoate]x Poly[(R)-3-hydroxybutanoate]x C4H6O2 88 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H](CC(=O)*)C 8298 C11552 cpd13382 MNXM93062 [Heparan sulfate]-glucosamine 3-sulfate [Heparan sulfate]-glucosamine 3-sulfate C18H31N2O27S4 836 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)OS(=O)(=O)[O-])O[C@@H]2[C@@H](COS(=O)(=O)[O-])O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)[O-])O*)C(=O)[O-])[C@@H]([C@H]([C@@H]1O)OS(=O)(=O)[O-])[NH3+] C11553 HEPARIN-GLUCOSAMINE-3-O-SULFATE cpd13383 MNXM209 1-Phosphatidyl-1D-myo-inositol 3,4-bisphosphate 1-Phosphatidyl-1D-myo-inositol 3,4-bisphosphate C11H16O19P3R2 547 ModelSEED -3 1 0 null 0 10000000 10000000 null null null *C(=O)O[C@@H](COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])[O-])COC(=O)* 16152;11285;672;57658;61105 C11554 pail34p_cho 1-PHOSPHATIDYL-1D-MYO-INOSITOL-34-BISPH cpd13384 MNXM170 ptd135bp_SC 1-Phosphatidyl-1D-myo-inositol 3,5-bisphosphate C11H16O19P3R2 547 ModelSEED -3 1 0 null 0 10000000 10000000 null null null *C(=O)O[C@@H](COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)([O-])[O-])[C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])O)[O-])COC(=O)* 1806205;1806224;1806289;1806290 16851;11286;673;57923;61103 C11556 pail35p_cho 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH cpd13385 MNXM324 1-Phosphatidyl-1D-myo-inositol 5-phosphate 1-Phosphatidyl-1D-myo-inositol 5-phosphate C11H16O16P2R2 468 ModelSEED -2 1 0 null 0 10000000 10000000 null null null *C(=O)O[C@@H](COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])O)[O-])COC(=O)* 1806212;1806240;1806259;6810408 16500;11290;676;57795 C11557 pail5p_cho 1-PHOSPHATIDYL-1D-MYO-INOSITOL-5-PHOSPHA cpd13386 MNXM148271 Glycoprotein with the oligosaccharide chain attached by N-glycosyl linkage to protein L-asparagine Glycoprotein with the oligosaccharide chain attached by N-glycosyl linkage to protein L-asparagine C21H32N5O13R3 565 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CC(=O)N[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O* C11572 cpd13387 MNXM77713 Polymyxin B Polymyxin B C55H95N16O13R 1188 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]CC[C@@H](C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC[NH3+])Cc1ccccc1)CC(C)C)CC[NH3+])[C@H](O)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)CCCC[CH](C*)C)CC[NH3+] C11612 CPD-19297 cpd13388 MNXM95608 Polymyxin B sulfate Polymyxin B sulfate C55H96N16O17RS 1285 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)[O-].[NH3+]CC[C@@H](C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC[NH3+])Cc1ccccc1)CC(C)C)CC[NH3+])[C@H](O)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)CCCC[CH](C*)C)CC[NH3+] HMDB14919 8310 C11613 cpd13389 MNXM78022 Prenyl-Cys methyl esters Prenyl-Cys methyl esters C12H19N3O4R2S 303 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 8395 cpd13390 MNXM88190 Triton X-100 Triton X-100 C16H26O2 250 ModelSEED 0 1 0 null 0 -30.23 1.27219 null null null OCCOc1ccc(cc1)C(CC(C)(C)C)(C)C HMDB38380 9750 C11623 CPD-7988 cpd13391 MNXM77769 Tween 20 Tween 20 C26H50O10 522 ModelSEED 0 1 0 null 0 -279.29 2.66404 null null null OCCO[CH]([CH]1OC[CH]([CH]1OCCO)OCCO)COCCOC(=O)CCCCCCCCCCC HMFKFHLTUCJZJO-HHVQYONYSA-N HMDB37182 53424 InChI=1S/C26H50O10/c1-2-3-4-5-6-7-8-9-10-11-24(30)34-19-18-31-20-22(32-15-12-27)26-25(35-17-14-29)23(21-36-26)33-16-13-28/h22-23,25-29H,2-21H2,1H3/t22?,23?,25-,26-/m1/s1 C11624 CPD-3566 cpd13392 MNXM88336 Tween 80 Tween 80 C32H60O10 604 ModelSEED 0 1 0 null 0 -247.21 2.93708 null null null OCCO[CH]([CH]1OC[CH]([CH]1OCCO)OCCO)COCCOC(=O)CCCCCCC/C=C/CCCCCCCC HDTIFOGXOGLRCB-MDZDMXLPSA-N InChI=1S/C32H60O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(36)40-25-24-37-26-28(38-21-18-33)32-31(41-23-20-35)29(27-42-32)39-22-19-34/h9-10,28-29,31-35H,2-8,11-27H2,1H3/b10-9+ C11625 CPD-3563 cpd13395 MNXM73112 Penillic acid Penillic acid C9H9N2O4RS 242 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]1[NH+]=C(N2[CH]1SC([C@@H]2C(=O)[O-])(C)C)* 7969 C11746 cpd13396 MNXM73104 Penicillenic acid Penicillenic acid C10H11NO4RS 242 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](C(S)(C)C)N/C=C\1/N=COC1=O 7960 C11747 cpd13397 MNXM38881 6-Methylpenicillin 6-Methylpenicillin C10H12N2O4RS 257 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *C(=O)N[C@]1(C)C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C 2216 C11756 cpd13399 MNXM11220 Cyclic amide Cyclic amide null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 23443;3990 C11824 cpd13400 MNXM88507 [GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-g-D-Glu-L-Lys-D-Ala-D-Ala)]n- diphosphoundecaprenol [GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-g-D-Glu-L-Lys-D-Ala-D-Ala)]n- diphosphoundecaprenol C94H155N8O26P2 1874 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]CCCC[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)NC(=O)CC[C@H](C(=O)[O-])NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCCC[NH3+])C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)CO)OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])C)C 37790;10152;13523;13524 C11826 cpd13401 MNXM94343 [GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-g-D-Glu-A2pm-D-Ala-D-Ala)]n- diphosphoundecaprenol [GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-g-D-Glu-A2pm-D-Ala-D-Ala)]n- diphosphoundecaprenol C95H155N8O28P2 1918 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCC[C@H](C(=O)[O-])N)C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCC[C@H](C(=O)[O-])N)C)C)NC(=O)C InChI=1S/C135H220N16O49P2/c1-71(2)37-25-38-72(3)39-26-40-73(4)41-27-42-74(5)43-28-44-75(6)45-29-46-76(7)47-30-48-77(8)49-31-50-78(9)51-32-52-79(10)53-33-54-80(11)55-34-56-81(12)65-66-189-201(185,186)200-202(187,188)199-135-109(147-93(24)159)117(191-89(20)123(170)139-85(16)121(168)151-99(131(183)184)62-64-105(161)149-97(60-36-58-95(137)129(179)180)125(172)141-83(14)119(166)143-87(18)127(175)176)115(103(70-155)195-135)198-133-107(145-91(22)157)112(164)113(101(68-153)193-133)196-134-108(146-92(23)158)116(114(102(69-154)194-134)197-132-106(144-90(21)156)111(163)110(162)100(67-152)192-132)190-88(19)122(169)138-84(15)120(167)150-98(130(181)182)61-63-104(160)148-96(59-35-57-94(136)128(177)178)124(171)140-82(13)118(165)142-86(17)126(173)174/h37,39,41,43,45,47,49,51,53,55,65,82-89,94-103,106-117,132-135,152-155,162-164H,25-36,38,40,42,44,46,48,50,52,54,56-64,66-70,136-137H2,1-24H3,(H,138,169)(H,139,170)(H,140,171)(H,141,172)(H,142,165)(H,143,166)(H,144,156)(H,145,157)(H,146,158)(H,147,159)(H,148,160)(H,149,161)(H,150,167)(H,151,168)(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)/b72-39+,73-41+,74-43-,75-45-,76-47-,77-49-,78-51-,79-53-,80-55-,81-65-/t82-,83-,84+,85+,86-,87-,88-,89-,94-,95-,96+,97+,98-,99-,100-,101-,102-,103-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,132+,133+,134+,135-/m1/s1 C11827 cpd13402 MNXM96986 Sugar 1-phosphate Sugar 1-phosphate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Sugar-1-Phosphate cpd13403 MNXM88312 Tunicamycin Tunicamycin C30H46N4O16 718 ModelSEED 0 1 0 null 0 -478.67 4.78126 null null null OC[C@H]1O[C@H](O[C@H]2O[C@H](C[CH]([C@H]3O[C@H]([C@@H]([C@@H]3O)O)n3ccc(=O)[nH]c3=O)O)[C@@H]([C@@H]([C@H]2NC(=O)/C=C/CC(C)C)O)O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C 29699 C12063 CPD-5242 cpd13404 MNXM145631 c26coa C26-CoA C22H31N7O17P3SR 0 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)*)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O 31330 C12146 cpd13408 MNXM77512 Polyvinyl acetate Polyvinyl acetate C4H6O2 88 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[CH](OC(=O)C)C* 32028 C12282 cpd13411 MNXM26921 3,5,7,9,11,13,15-Heptaoxo-hexadecanoyl-[acp] 3,5,7,9,11,13,15-Heptaoxo-hexadecanoyl-[acp] C16H17O8RS 370 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)/C=C(\O)/C 31101 C12348 cpd13412 MNXM23275 3,5,7,9,11,13,15-Heptaoxo-heptadecanoyl-[acp] 3,5,7,9,11,13,15-Heptaoxo-heptadecanoyl-[acp] C17H19O8RS 384 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)/C=C(/CC)\O 31100 C12349 cpd13413 MNXM30021 3,5,7,9,11,13,15-Heptaoxo-octadecanoyl-[acp] 3,5,7,9,11,13,15-Heptaoxo-octadecanoyl-[acp] C18H21O8RS 398 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)/C=C(/CCC)\O 31102 C12350 cpd13414 MNXM22927 3,5,7,9,11,13,15,17-Octaoxo-octadecanoyl-[acp] 3,5,7,9,11,13,15,17-Octaoxo-octadecanoyl-[acp] C18H19O9RS 412 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)/C=C(\O)/C 31099 C12351 cpd13415 MNXM23240 3,5,7,9,11,13,15,17-Octaoxo-nonadecanoyl-[acp] 3,5,7,9,11,13,15,17-Octaoxo-nonadecanoyl-[acp] C19H21O9RS 426 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)/C=C(/CC)\O 31098 C12352 cpd13416 MNXM27295 3,5,7,9,11,13,15,17-Octaoxo-eicosanoyl-[acp] 3,5,7,9,11,13,15,17-Octaoxo-eicosanoyl-[acp] C20H23O9RS 440 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)/C=C(/CCC)\O 31097 C12353 cpd13417 MNXM29237 3,5,7,9,11,13,15,17,19-Nonaoxo-eicosanoyl-[acp] 3,5,7,9,11,13,15,17,19-Nonaoxo-eicosanoyl-[acp] C20H21O10RS 454 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)/C=C(\O)/C 31095 C12354 cpd13418 MNXM25830 3,5,7,9,11,13,15,17,19-Nonaoxo-henicosanoyl-[acp] 3,5,7,9,11,13,15,17,19-Nonaoxo-henicosanoyl-[acp] C21H23O10RS 468 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)/C=C(/CC)\O 31096 C12355 CPD-15754 cpd13419 MNXM26963 3,5,7,9,11,13,15,17,19-Nonaoxo-docosanoyl-[acp] 3,5,7,9,11,13,15,17,19-Nonaoxo-docosanoyl-[acp] C22H25O10RS 482 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)/C=C(/CCC)\O 31094 C12356 cpd13420 MNXM28518 3,5,7,11,13,15-Heptaoxo-9-hydroxy-hexadecanoyl-[acp] 3,5,7,11,13,15-Heptaoxo-9-hydroxy-hexadecanoyl-[acp] C16H19O8RS 372 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)CC(=O)CC(=O)CC(=O)C[CH](CC(=O)CC(=O)/C=C(\O)/C)O 31092 C12357 cpd13421 MNXM23897 3,5,7,11,13,15-Heptaoxo-9-hydroxy-heptadecanoyl-[acp] 3,5,7,11,13,15-Heptaoxo-9-hydroxy-heptadecanoyl-[acp] C17H21O8RS 386 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)CC(=O)CC(=O)CC(=O)C[CH](CC(=O)CC(=O)/C=C(/CC)\O)O 31091 C12358 cpd13422 MNXM25779 3,5,7,11,13,15-Heptaoxo-9-hydroxy-octadecanoyl-[acp] 3,5,7,11,13,15-Heptaoxo-9-hydroxy-octadecanoyl-[acp] C18H23O8RS 400 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)CC(=O)CC(=O)CC(=O)C[CH](CC(=O)CC(=O)/C=C(/CCC)\O)O 31093 C12359 cpd13423 MNXM24836 9-Hydroxy-3,5,7,11,13,15,17-octaoxo-octadecanoyl-[acp] 9-Hydroxy-3,5,7,11,13,15,17-octaoxo-octadecanoyl-[acp] C18H21O9RS 414 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)CC(=O)CC(=O)CC(=O)C[CH](CC(=O)CC(=O)CC(=O)/C=C(\O)/C)O 31152 C12360 cpd13424 MNXM25718 9-Hydroxy-3,5,7,11,13,15,17-octaoxo-nonadecanoyl-[acp] 9-Hydroxy-3,5,7,11,13,15,17-octaoxo-nonadecanoyl-[acp] C19H23O9RS 428 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)CC(=O)CC(=O)CC(=O)C[CH](CC(=O)CC(=O)CC(=O)/C=C(/CC)\O)O 31151 C12361 cpd13425 MNXM26053 9-Hydroxy-3,5,7,11,13,15,17-octaoxo-eicosanoyl-[acp] 9-Hydroxy-3,5,7,11,13,15,17-octaoxo-eicosanoyl-[acp] C20H25O9RS 442 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)CC(=O)CC(=O)CC(=O)C[CH](CC(=O)CC(=O)CC(=O)/C=C(/CCC)\O)O 31150 C12362 cpd13426 MNXM26666 9-Hydroxy-3,5,7,11,13,15,17,19-nonaoxo-eicosanoyl-[acp] 9-Hydroxy-3,5,7,11,13,15,17,19-nonaoxo-eicosanoyl-[acp] C20H23O10RS 456 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)CC(=O)CC(=O)CC(=O)C[CH](CC(=O)CC(=O)CC(=O)CC(=O)/C=C(\O)/C)O 31148 C12363 cpd13427 MNXM23595 9-Hydroxy-3,5,7,11,13,15,17,19-nonaoxo-henicosanoyl-[acp] 9-Hydroxy-3,5,7,11,13,15,17,19-nonaoxo-henicosanoyl-[acp] C21H25O10RS 470 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)CC(=O)CC(=O)CC(=O)C[CH](CC(=O)CC(=O)CC(=O)CC(=O)/C=C(/CC)\O)O 31149 C12364 cpd13428 MNXM29729 9-Hydroxy-3,5,7,11,13,15,17,19-nonaoxo-docosanoyl-[acp] 9-Hydroxy-3,5,7,11,13,15,17,19-nonaoxo-docosanoyl-[acp] C22H27O10RS 484 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)CC(=O)CC(=O)CC(=O)C[CH](CC(=O)CC(=O)CC(=O)CC(=O)/C=C(/CCC)\O)O 31147 C12365 cpd13429 MNXM5244 NAME NAME C21H16O8 396 ModelSEED 0 1 0 null 0 -212.51 3.16479 null null null COC(=O)Cc1cc2C(=O)c3cccc(c3C(=O)c2c(c1C(=O)CC(=O)C)O)O QBPKMZSXGLNWOB-UHFFFAOYSA-M 31916;84345;85142 InChI=1S/C21H16O8/c1-9(22)6-14(24)16-10(8-15(25)29-2)7-12-18(20(16)27)21(28)17-11(19(12)26)4-3-5-13(17)23/h3-5,7,23,27H,6,8H2,1-2H3/p-1 C12415 CPD-15806 cpd13430 MNXM7594 18-Carbamoyl-3,5,7,9,11,13,15,17-octaoxo-octadecanoyl-[acp] 18-Carbamoyl-3,5,7,9,11,13,15,17-octaoxo-octadecanoyl-[acp] C19H20NO10RS 455 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)C/C(=C/C(=O)CC(=O)N)/O 31060 C12441 cpd13431 MNXM6793 3-Dimethylallyl-beta-hydroxy-L-tyrosyl-[pcp] 3-Dimethylallyl-beta-hydroxy-L-tyrosyl-[pcp] C14H18NO3RS 281 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)[C@H]([CH](c1ccc(c(c1)CC=C(C)C)O)O)[NH3+] 31114 C12460 cpd13432 MNXM7488 L-Tyrosyl-[pcp] L-Tyrosyl-[pcp] C9H10NO2RS 197 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)[C@H](Cc1ccc(cc1)O)[NH3+] 31758 C12461 cpd13433 MNXM5641 beta-Hydroxy-L-tyrosyl-[pcp] beta-Hydroxy-L-tyrosyl-[pcp] C9H10NO3RS 213 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)[C@H]([CH](c1ccc(cc1)O)O)[NH3+] 32324 C12462 cpd13434 MNXM5642 beta-Keto-L-tyrosyl-[pcp] beta-Keto-L-tyrosyl-[pcp] C9H8NO3RS 211 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)[C@H](C(=O)c1ccc(cc1)O)N 32326 C12463 cpd13435 MNXM6826 3-Methyl-beta-keto-L-tyrosyl-[pcp] 3-Methyl-beta-keto-L-tyrosyl-[pcp] C10H10NO3RS 225 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)[C@H](C(=O)c1ccc(c(c1)C)O)N 31118 C12464 cpd13436 MNXM6711 2-Hydroxy-3-methyl-beta-keto-L-tyrosyl-[pcp] 2-Hydroxy-3-methyl-beta-keto-L-tyrosyl-[pcp] C10H10NO4RS 241 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)[C@H](C(=O)c1ccc(c(c1O)C)O)N 31081 C12465 cpd13437 MNXM6727 2-Hydroxy-beta-keto-L-tyrosyl-[pcp] 2-Hydroxy-beta-keto-L-tyrosyl-[pcp] C9H8NO4RS 227 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)[C@H](C(=O)c1ccc(cc1O)O)N 31083 C12467 cpd13438 MNXM7482 L-Prolyl-[pcp] L-Prolyl-[pcp] C5H8NORS 131 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)[C@@H]1CCCN1 31756 C12470 cpd13439 MNXM6759 2-Pyrroline-2-carboxyl-[pcp] 2-Pyrroline-2-carboxyl-[pcp] C5H6NORS 129 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)C1=NCCC1 31088 cpd13440 MNXM165096 Pyrrole-2-carboxyl-[pcp] Pyrrole-2-carboxyl-[pcp] C5H4NORS 127 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)c1ccc[nH]1 32078 cpd13441 MNXM5559 5-Methyl-pyrrole-2-carboxyl-[pcp] 5-Methyl-pyrrole-2-carboxyl-[pcp] C6H6NORS 141 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)c1ccc([nH]1)C 31137 C12484 cpd13780 MNXM95521 Paraformaldehyde Paraformaldehyde CH2O 30 ModelSEED 0 1 0 null 0 -31.2 0.5 null null null *OC* C12942 cpd13880 MNXM40101 Acetylkitasamycin Acetylkitasamycin C41H64NO16R 827 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CC[C@H]1C[C@@H](C)[C@H](/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1OC(=O)C)[NH+](C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)O)O*)OC)OC(=O)C)C)OC(=O)C 31165 C13074 cpd13883 MNXM64390 Neomycin sulfate Neomycin sulfate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 31635 cpd13904 MNXM105278 Gadodiamide Gadodiamide C16H26N5O8 416 ModelSEED -3 1 0 null 0 -233.22 3.7622 null null null CNC(=O)CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)NC)CC(=O)[O-].O.[Gd] XPCLDSMKWNNKOM-UHFFFAOYSA-N InChI=1S/C16H29N5O8.Gd.H2O/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);;1H2/q;+3; cpd13942 MNXM95192 Lentinan Lentinan C42H70O35 1136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O[C@H]([C@@H]2O)O[C@@H]2[C@@H](O)[CH](*)O[C@@H]([C@H]2O)CO)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O*)O)O)O C13156 cpd13953 MNXM155381 Dihydroergocristine mesylate Dihydroergocristine mesylate C36H44N5O8S 706 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)C.O=C([C@H]1C[NH+](C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(O[C@@]2(N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1[C@H]2CCC1)O)C(C)C SPXACGZWWVIDGR-SPZWACKZSA-N 31490 InChI=1S/C35H41N5O5.CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);1H3,(H,2,3,4)/t23-,25-,27-,28+,29+,34-,35+;/m1./s1 C13168 cpd14163 MNXM52053 Histoacryl Histoacryl C8H11NO2 153 ModelSEED 0 1 0 null 0 -43.57 4.97871 null null null CCCCOC(=O)C(=C)C#N JJJFUHOGVZWXNQ-UHFFFAOYSA-N 134778 InChI=1S/C8H11NO2/c1-3-4-5-11-8(10)7(2)6-9/h2-5H2,1H3 cpd14170 MNXM96026 Zanapezil fumarate Zanapezil fumarate C29H34N2O5 490 ModelSEED -2 1 0 null 0 -43.35 2.94531 null null null O=C(c1ccc2c(c1)NCCCC2)CC[CH]1CC[NH+](CC1)Cc1ccccc1.[O-]C(=O)/C=C/C(=O)[O-] CWEHWZPCDBRUNO-WLHGVMLRSA-N InChI=1S/C25H32N2O.C4H4O4/c28-25(23-11-10-22-8-4-5-15-26-24(22)18-23)12-9-20-13-16-27(17-14-20)19-21-6-2-1-3-7-21;5-3(6)1-2-4(7)8/h1-3,6-7,10-11,18,20,26H,4-5,8-9,12-17,19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+ cpd14226 MNXM59142 Kitasamycin tartrate Kitasamycin tartrate C39H61NO19R2 849 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([C@H](C(=O)[O-])O)O.O=CC[C@H]1C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)[NH+](C)C)O[C@H]1C[C@@](C)(O)[C@H]([C@@H](O1)C)O*)OC)O*)C 34804 C13500 cpd14231 MNXM93939 SQDG SQDG C11H15O12R2S 373 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *C(=O)O[C@H](COC(=O)*)CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O cpd14242 MNXM81752 Vitrum Vitrum C128H218N44O38R2 2980 ModelSEED 2 1 0 null 0 10000000 10000000 null null null *C[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)NCC(=O)N[CH](C(=O)N[CH](C(=O)N)C(C)C)CC(C)C)CCC(=O)N)CC(C)C)CC(C)C)CCCNC(=[NH2+])N)CCC(=O)N)CC(C)C)CCCNC(=[NH2+])N)C)*)NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH]([CH](O)C)NC(=O)[CH](NC(=O)[CH]([CH](O)C)NC(=O)CNC(=O)[CH](NC(=O)[CH](NC(=O)[CH](Cc1[nH]ccn1)[NH3+])CO)CC(=O)[O-])Cc1ccccc1)CO)CCC(=O)[O-])CC(C)C)CO)CCCNC(=[NH2+])N)CC(C)C)CCCNC(=[NH2+])N 34972 C13523 cpd14262 MNXM47516 Colistimethate sodium Colistimethate sodium C49H88N16O27RS5 1493 ModelSEED -5 1 0 null 0 10000000 10000000 null null null *[NH2+][CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH]1CCNC(=O)[CH](NC(=O)[CH](CCNCS(=O)(=O)[O-])NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC1=O)CCNCS(=O)(=O)[O-])CC(C)C)CC(C)C)CCNCS(=O)(=O)[O-])[CH](O)C)CCNCS(=O)(=O)[O-])[CH](O)C)CCNCS(=O)(=O)[O-].[Na].[Na].[Na].[Na].[Na] HMDB15243 34650;597110;59661;59662 C13553 cpd14295 MNXM152253 Amrinone lactate Amrinone lactate C13H14N3O4 276 ModelSEED -1 1 0 null 0 -80.65 2.47586 null null null O=c1[nH]cc(cc1N)c1ccncc1.OCCC(=O)[O-] 34536 cpd14296 MNXM157984 Milrinone lactate Milrinone lactate C15H14N3O4 300 ModelSEED -1 1 0 null 0 -75.41 5.50013 null null null [O-]C(=O)[CH](O)C.N#Cc1cc(c2ccncc2)c([nH]c1=O)C VWUPWEAFIOQCGF-UHFFFAOYSA-N 34850 InChI=1S/C12H9N3O.C3H6O3/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8;1-2(4)3(5)6/h2-6H,1H3,(H,15,16);2,4H,1H3,(H,5,6) cpd14328 MNXM55099 Glucagon hydrochloride Glucagon hydrochloride null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 34776 C13651 cpd14338 MNXM49259 Dextran sulfate Dextran sulfate C12H20O29S6 822 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@H]1O[C@H](OC[C@H]2O[C@H](O*)[C@@H]([C@H]([C@@H]2OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])[C@@H]([C@H]([C@@H]1OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-] 34674 C13723 cpd14339 MNXM77521 Polyvinyl sulfate Polyvinyl sulfate C2H4O4S 126 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[CH](OS(=O)(=O)[O-])* 34928 C13724 cpd14340 MNXM73254 Pentosan sulfate Pentosan sulfate C5H8O10S2 294 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1CO[CH]([C@@H]([C@H]1OS(=O)(=O)[O-])OS(=O)(=O)[O-])* 34909 C13726 cpd14345 MNXM83492 Teicoplanin A2 Teicoplanin A2 C78H78Cl2N9O32R 1723 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)Oc1c2cc3cc1Oc1ccc(cc1Cl)C[C@@H]1C(=O)N[C@H](C(=O)N[C@H]3C(=O)N[C@H]3C(=O)N[C@@H]([C@@H](c4ccc(O2)c(Cl)c4)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)C(=O)N[C@H](c2c(c4cc3ccc4O)c(cc(c2)O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)C(=O)[O-])c2cc(O)cc(c2)Oc2cc([C@H](C(=O)N1)[NH3+])ccc2O 34994 C13781 cpd14346 MNXM87845 Hachimycin Hachimycin C58H81N2O17R2 1079 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[CH]1C[CH](*)C[CH](O)C[CH](O)CC2(O)C[CH](O)[CH]([CH](O2)C[CH](/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[CH]([CH](OC(=O)CC(=O)C[CH](C1)*)[CH](CC[CH](CC(=O)c1ccc(cc1)N)O)C)C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)[NH3+])O)C(=O)[O-] 35022 C13789 cpd14379 MNXM44492 Bleomycin sulfate Bleomycin sulfate C50H72N16O25RS3 1393 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 34582 cpd14447 MNXM52457 Ergoloid mesylates Ergoloid mesylates C29H37N5O8RS 616 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)C.O=C([C@H]1C[NH+](C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(O[C@@]2(N(C1=O)[C@@H](*)C(=O)N1[C@H]2CCC1)O)C(C)C HMDB15183 34706 C14055 cpd14448 MNXM59962 Kitasamycin Kitasamycin C35H57NO13R2 701 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CC[C@H]1C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)[NH+](C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)O)O*)OC)O*)C 25022 C14064 cpd14464 MNXM725352 Pyrethrum Pyrethrum null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 39098 C14941 cpd14465 MNXM64891 Nonylphenol Nonylphenol null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 79516 C14993 cpd14466 MNXM61152 Manzeb Manzeb null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 52492 C15225 cpd14467 MNXM127666 Maneb Maneb C4H6MnN2S4 267 ModelSEED 1 1 0 null 0 10000000 10000000 null null null *[Mn]SC(=S)NCCNC(=S)S* 52497 C15231 cpd14468 MNXM162214 Zineb Zineb C4H6N2S4Zn 277 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [S-]C(=S)NCCNC(=S)[S-].[Zn] AMHNZOICSMBGDH-UHFFFAOYSA-L 52498 InChI=1S/C4H8N2S4.Zn/c7-3(8)5-1-2-6-4(9)10;/h1-2H2,(H2,5,7,8)(H2,6,9,10);/q;+2/p-2 C15232 cpd14469 MNXM88566 UDMA UDMA C22H34N2O8R2 456 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(NCCC(CC(CNC(=O)OCCOC(=O)C(=C)C)(C)*)(C)*)OCCOC(=O)C(=C)C 79946 C15448 cpd14470 MNXM152989 BHA BHA null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB31848 76359 C15469 cpd14471 MNXM87497 Toxaphene Toxaphene null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 77850 C15470 cpd14472 MNXM11273 D-Galactonolactone D-Galactonolactone null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C15483 cpd14473 MNXM96324 (2R)-Hydroxy-carboxylate (2R)-Hydroxy-carboxylate C2H2O3R 75 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](O)* 17893;10973;18649;309;58314 C02489 2R-hydroxy-carboxylates;D-2-hydroxyacids;R-2-Hydroxyacids cpd14474 MNXM8973 R-S-S-R R-S-S-R R2S2 66 ModelSEED 0 1 0 null 0 10000000 1.57871 null null null *SS* 79973 C15496 cpd14475 MNXM160881 ROOH ROOH HO2R 34 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OO 79974 C15498 Alkyl-Hydro-Peroxides cpd14476 MNXM12956 Steroid ester Steroid ester null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 47880;26762 C15506 cpd14477 MNXM12957 Steroid lactone Steroid lactone null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 26766 C15507 cpd14478 MNXM42007 Alkanesulfonate Alkanesulfonate CH2O3RS 95 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *CS(=O)(=O)[O-] 134249;22318;47901;13809;33553 C15521 Alkanesulfonates cpd14479 MNXM93051 [Cytochrome c]-arginine [Cytochrome c]-arginine C7H14N5O2R2 202 ModelSEED 1 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCNC(=[NH2+])N C15528 cpd14480 MNXM5781 [Cytochrome c]-N(omega)-methylarginine [Cytochrome c]-N(omega)-methylarginine C8H16N5O2R2 216 ModelSEED 1 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCNC(=[NH2+])NC 79975 C15529 Cytochrome-c-N-O-methyl-arginines cpd14481 MNXM5458 2-Arylethylamine 2-Arylethylamine C2H6NR 45 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CC[NH3+] 55436;77827 C15534 2-Arylethylamines cpd14482 MNXM5832 N-Acetyl-2-arylethylamine N-Acetyl-2-arylethylamine C4H8NOR 87 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CCNC(=O)C 55469 C15535 N-Acetyl-2-Arylethylamines cpd14483 MNXM10718 Anthocyanidin 3-O-(6-O-malonyl-beta-D-glucoside) Anthocyanidin 3-O-(6-O-malonyl-beta-D-glucoside) C24H20O13R 517 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(=[O+])cc3oc2c2ccc(c(c2)*)O)[C@@H]([C@H]([C@@H]1O)O)O 55410;84163 C15540 Anthocyanidin-malonyl-beta-D-glucosides cpd14484 MNXM92500 NDP-glucose NDP-glucose C11H19O15P2R 454 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)*)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O)O C15541 NDP-glucoses cpd14485 MNXM5047 6-(alpha-D-Mannosyl)-beta-D-mannosyl-R 6-(alpha-D-Mannosyl)-beta-D-mannosyl-R C12H21O11R 342 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O*)[C@H]([C@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O 12193 C15543 cpd14486 MNXM63447 4-(N-Acetyl-beta-D-glucosaminyl)-beta-D-mannosyl-R 4-(N-Acetyl-beta-D-glucosaminyl)-beta-D-mannosyl-R C14H24NO11R 383 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O*)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O 11936 C15544 cpd14487 MNXM53422 Flavonol 3-O-D-glycoside Flavonol 3-O-D-glycoside C21H20O8 400 ModelSEED 0 1 0 null 0 -186.34 3.01155 null null null OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)cccc3)c2ccccc2)[C@@H]([C@H]([CH]1O)O)O XUDNWQSXPROHLK-XMHOSAIYSA-N InChI=1S/C21H20O8/c22-10-14-16(24)17(25)18(26)21(28-14)29-20-15(23)12-8-4-5-9-13(12)27-19(20)11-6-2-1-3-7-11/h1-9,14,16-18,21-22,24-26H,10H2/t14-,16?,17+,18-,21+/m1/s1 C15555 cpd14488 MNXM49147 Dermatan 6'-sulfate Dermatan 6'-sulfate C14H21NO14S 461 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)*)O 55485;60055 C15558 cpd14489 MNXM5914 (R)-2-Haloacid (R)-2-Haloacid C2H2O2RX 60 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(C(=O)[O-])* C15564 R-2-Haloacids cpd14490 MNXM10802 beta-D-Glucuronosyl-(1->4)-N-acetyl-alpha-D-glucosaminylproteoglycan beta-D-Glucuronosyl-(1->4)-N-acetyl-alpha-D-glucosaminylproteoglycan C14H21NO12R 396 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O*)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O)O)NC(=O)C 79979 C15573 cpd14491 MNXM12342 N-Acetyl-alpha-D-glucosaminyl-(1->4)-beta-D-glucuronosyl-(1->4)-N- acetyl-alpha-D-glucosaminylproteoglycan N-Acetyl-alpha-D-glucosaminyl-(1->4)-beta-D-glucuronosyl-(1->4)-N- acetyl-alpha-D-glucosaminylproteoglycan C22H34N2O17R 599 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O*)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C 79980 C15574 cpd14492 MNXM12343 N-Acetyl-alpha-D-glucosaminyl-(1->4)-beta-D-glucuronosylproteoglycan N-Acetyl-alpha-D-glucosaminyl-(1->4)-beta-D-glucuronosylproteoglycan C14H21NO12R 396 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O 79981 C15575 cpd14493 MNXM10801 beta-D-Glucuronosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-(1->4)- beta-D-glucuronosylproteoglycan beta-D-Glucuronosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-(1->4)- beta-D-glucuronosylproteoglycan C20H28NO18R 571 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O*)C(=O)[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O)O)NC(=O)C 79982 C15576 cpd14494 MNXM12344 N-Acetyl-beta-D-galactosaminyl-(1->4)-beta-D- glucuronosylproteoglycan N-Acetyl-beta-D-galactosaminyl-(1->4)-beta-D- glucuronosylproteoglycan C14H21NO12R 396 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O 79983 C15577 cpd14495 MNXM10800 beta-D-Glucuronosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)- beta-D-glucuronosylproteoglycan beta-D-Glucuronosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)- beta-D-glucuronosylproteoglycan C20H28NO18R 571 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O*)C(=O)[O-])[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O)NC(=O)C 79984 C15578 cpd14496 MNXM147018 myo-Inositol phosphate myo-Inositol phosphate C6H11O9P 258 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null 25448;84139 C15585 cpd14497 MNXM10585 Acylglycerol Acylglycerol null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 47778;13730;22230 C15590 cpd14498 MNXM114308 Pyranose Pyranose null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 79986 C15592 cpd14499 MNXM9815 2-Dehydropyranose 2-Dehydropyranose null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 55396 C15593 cpd14500 MNXM12816 Pyranoside Pyranoside C6H11O6R 179.148 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 75504 C15594 Pyranosides cpd14501 MNXM147000 3-Dehydropyranoside 3-Dehydropyranoside C6H9O6 177.13206 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 75507 C15595 3-Dehydropyranosides cpd14502 MNXM19679 n-Alkanal n-Alkanal null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C15596 n-Alkanals cpd14503 MNXM15802 Alk-2-enal Alk-2-enal null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C15597 Alk-2-enals cpd14504 MNXM164025 1-(1-Alkenyl)-sn-glycerol 1-(1-Alkenyl)-sn-glycerol C5H9O3R 118 ModelSEED 0 1 0 null 0 10000000 10000000 null null null */C=C\OC[C@H](CO)O C15645 cpd14505 MNXM91814 1-(1-Alkenyl)-sn-glycero-3-phosphate 1-(1-Alkenyl)-sn-glycero-3-phosphate C5H9O6PR 197 ModelSEED -1 1 0 null 0 10000000 10000000 null null null */C=C\OC[C@H](COP(=O)([O-])[O-])O C15646 cpd14506 MNXM91381 2-Acyl-1-(1-alkenyl)-sn-glycero-3-phosphate 2-Acyl-1-(1-alkenyl)-sn-glycero-3-phosphate C6H8O7PR2 225 ModelSEED -1 1 0 null 0 10000000 10000000 null null null */C=C\OC[CH](OC(=O)*)COP(=O)([O-])[O-] HMDB62196;HMDB62212;HMDB62253;HMDB62254;HMDB62255;HMDB62256;HMDB62264;HMDB62265;HMDB62329;HMDB62346;HMDB62354;HMDB62357;HMDB62358;HMDB62359;HMDB62360;HMDB62362;HMDB62363;HMDB62364;HMDB62365;HMDB62366;HMDB62367;HMDB62430 C15647 CE5966 cpd14507 MNXM21320 Peptide-L-methionine (R)-S-oxide Peptide-L-methionine (R)-S-oxide C6H10N2O3R2S 192 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CC[S@](=O)C 80004 C15653 Protein-L-methionine-R-S-oxides cpd14508 MNXM18095 alpha-N-Acetyl-D-glucosaminyl-(1->4)-beta-D-glucuronosyl-(1->3)- beta-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D- xylosylproteoglycan alpha-N-Acetyl-D-glucosaminyl-(1->4)-beta-D-glucuronosyl-(1->3)- beta-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D- xylosylproteoglycan C35H54N3O28R2 966 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)OC[C@@H](C(=O)N*)NC(=O)*)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O 80007 C15656 GlcNAc-GlcA-Gal-Gal-Xyl-Protein cpd14509 MNXM83498 Teicoplanin A3 Teicoplanin A3 C66H57Cl2N8O23R 1400 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2c3ccc(c(c3)Cl)Oc3cc4[C@H](C(=O)N[C@H]5C(=O)N[C@@H]2C(=O)N[C@@H](C(=O)[O-])c2cc(O)cc(c2c2cc5ccc2O)O*)NC(=O)[C@H]2NC(=O)[C@@H](Cc5ccc(Oc(c3O)c4)c(Cl)c5)NC(=O)[C@H]([NH3+])c3cc(Oc4cc2cc(O)c4)c(O)cc3)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C 80013 C15669 cpd14510 MNXM44484 Bleomycin Bleomycin C50H71N16O21RS2 1296 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)*)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)[NH3+])c2nc[nH]c2)[C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O HMDB14435 22907;584977 Bleomycins cpd14511 MNXM44485 Bleomycin A Bleomycin A C53H78N17O21RS2 1353 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CCCNC(=O)c1csc(n1)c1csc(n1)CCNC(=O)[C@H]([C@H](O)C)NC(=O)[C@H]([C@@H]([C@H](NC(=O)[C@H]([C@H](c1nc[nH]c1)O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O)O)O)NC(=O)c1nc(nc(c1C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)[NH3+])C)O)C 80092 C15774 cpd14512 MNXM44488 Bleomycin B Bleomycin B C50H72N17O21RS2 1311 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)N*)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)[NH3+])c2nc[nH]c2)[C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O 80093 C15775 cpd14513 MNXM5006 4alpha-Methylfecosterol 4alpha-Methylfecosterol C29H48O 412 ModelSEED 0 1 0 null 0 43.35 6.88996 null null null C=C(C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C QLDNWJOJCDIMKK-XLFBYWHPSA-N HMDB06845;HMDB06925 80094 InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18,20-21,23-25,27,30H,3,8-17H2,1-2,4-7H3/t20-,21+,23-,24+,25+,27+,28-,29+/m1/s1 C15776 mfecostrl CPD-4081 cpd14514 MNXM52365 epist Episterol C28H46O 398 ModelSEED 0 1 0 null 0 36.52 6.91708 null null null O[C@H]1CC[C@]2([C@H](C1)CC=C1[CH]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C BTCAEOLDEYPGGE-JVAZTMFWSA-N HMDB06847 23929;50586 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,26+,27+,28-/m1/s1 C15777 epist EPISTEROL cpd14515 MNXM145801 ergtrol 5,7,24(28)-Ergostatrienol C28H45O 397 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@]2(C(=CC=C3[CH]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C1)C ZEPNVCGPJXYABB-CPGDAPNVSA-N HMDB60404 80095 InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24-,25+,26?,27+,28-/m1/s1 C15778 cpd14516 MNXM5738 5-Dehydroepisterol 5-Dehydroepisterol C28H44O 396 ModelSEED 0 1 0 null 0 51.08 6.83458 null null null O[C@H]1CC[C@]2(C(=CC=C3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C1)C ZEPNVCGPJXYABB-LOIOQLKMSA-N HMDB06848 52972 InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24-,25+,26+,27+,28-/m1/s1 C15780 CPD-700 cpd14517 MNXM35647 24-Methylenecholesterol 24-Methylenecholesterol C28H46O 398 ModelSEED 0 1 0 null 0 36.52 6.91708 null null null O[C@H]1CC[C@]2(C(=CC[CH]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C1)C INDVLXYUCBVVKW-PXBBAZSNSA-N HMDB06849 19812 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 C15781 CPD-706 cpd14518 MNXM57949 delta7-Avenasterol delta7-Avenasterol C29H48O 412 ModelSEED 0 1 0 null 0 38.8 6.92372 null null null C/C=C(\C(C)C)/CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C OSELKOCHBMDKEJ-WGMIZEQOSA-N HMDB02374;HMDB06851 28604;24895;6016;80096 InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1 C08821;C15782 CPD-4125;CPD-4127 cpd14519 MNXM5551 5-Dehydroavenasterol 5-Dehydroavenasterol C29H46O 410 ModelSEED 0 1 0 null 0 53.36 6.8413 null null null C/C=C(\C(C)C)/CC[C@H]([CH]1CC[CH]2[C@]1(C)CC[CH]1C2=CC=C2[C@]1(C)CC[C@@H](C2)O)C XPRWWANUPMYKMF-UUHDPGOWSA-N HMDB06852 80097 InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10-11,19-20,23,25-27,30H,8-9,12-18H2,1-6H3/b21-7-/t20-,23+,25?,26?,27?,28+,29-/m1/s1 C15783 CPD-4126 cpd14520 MNXM5652 Campest-4-en-3beta-ol Campest-4-en-3beta-ol C28H48O 400 ModelSEED 0 1 0 null 0 15.38 6.91673 null null null CC([C@@H](CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C[C@H](CC[C@]12C)O)C)C)C CPQUIAPJXYFMHN-PODYLUTMSA-N 18535 InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,22-26,29H,7-16H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 C15784 CPD-708 cpd14521 MNXM3936 Campest-4-en-3-one Campest-4-en-3-one C28H46O 398 ModelSEED 0 1 0 null 0 20.39 6.9158 null null null CC([C@@H](CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)C)C QQIOPZFVTIHASB-IMUDCKKOSA-N HMDB12196 18534 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,23-26H,7-16H2,1-6H3/t19-,20-,23+,24-,25+,26+,27+,28-/m1/s1 C15785 CPD-698 cpd14522 MNXM38338 5alpha-Campestan-3-one 5alpha-Campestan-3-one C28H48O 400 ModelSEED 0 1 0 null 0 2.56 7.22329 null null null O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([CH]1CC[C@@H]2[C@@H](CC[C@H](C(C)C)C)C)C)C DDJMOMHMVFXEQF-JBQSTXLYSA-N HMDB12116 18533 InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-21,23-26H,7-17H2,1-6H3/t19-,20-,21+,23+,24-,25+,26+,27+,28-/m1/s1 C15786 CPD-709 cpd14523 MNXM45349 Campestanol Campestanol C28H50O 402 ModelSEED 0 1 0 null 0 -4 7.22818 null null null O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([CH]1CC[C@@H]2[C@@H](CC[C@H](C(C)C)C)C)C)C ARYTXMNEANMLMU-ATEDBJNTSA-N HMDB00534 36799;20641;22992 InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1 C15787 CPD-710 cpd14524 MNXM38980 6alpha-Hydroxycampestanol 6alpha-Hydroxycampestanol C28H50O2 418 ModelSEED 0 1 0 null 0 -43.84 7.17567 null null null O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([CH]1CC[C@@H]2[C@@H](CC[C@H](C(C)C)C)C)C)C XOCKKQKIUYNBRG-XYCVKZCMSA-N 20761 InChI=1S/C28H50O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-26,29-30H,7-16H2,1-6H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,27-,28-/m1/s1 C15788 CPD-711 cpd14525 MNXM38924 6-Oxocampestanol 6-Oxocampestanol C28H48O2 416 ModelSEED 0 1 0 null 0 -37.28 7.16203 null null null O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([CH]1CC[C@@H]2[C@@H](CC[C@H](C(C)C)C)C)C)C NBJZGNFIZZWBOJ-JSHJXQBASA-N 20747 InChI=1S/C28H48O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-25,29H,7-16H2,1-6H3/t18-,19-,20+,21+,22-,23+,24+,25-,27-,28-/m1/s1 C15789 CPD-713 cpd14526 MNXM45839 Cathasterone Cathasterone C28H48O3 432 ModelSEED 0 1 0 null 0 -75.32 7.17517 null null null O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([CH]1CC[C@@H]2[C@@H]([C@H](C[C@H](C(C)C)C)O)C)C)C JSVPGVHCEQDJCZ-VGEHDTSWSA-N 23057 InChI=1S/C28H48O3/c1-16(2)17(3)13-25(30)18(4)21-7-8-22-20-15-26(31)24-14-19(29)9-11-28(24,6)23(20)10-12-27(21,22)5/h16-25,29-30H,7-15H2,1-6H3/t17-,18+,19+,20+,21-,22+,23+,24-,25+,27-,28-/m1/s1 C15790 CPD-714 cpd14527 MNXM83410 Teasterone Teasterone C28H48O4 448 ModelSEED 0 1 0 null 0 -113.36 7.19481 null null null O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([CH]1CC[C@@H]2[C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)C)C SBSXXCCMIWEPEE-GZKYLSGOSA-N 26863 InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1 C15791 CPD-716 cpd14528 MNXM36396 3-Dehydroteasterone 3-Dehydroteasterone C28H46O4 446 ModelSEED 0 1 0 null 0 -106.8 7.19735 null null null O=C1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([CH]1CC[C@@H]2[C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)C)C SVBMASFUJDIDJC-XFJIFGBKSA-N HMDB41527 20000 InChI=1S/C28H46O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-23,25-26,31-32H,7-14H2,1-6H3/t16-,17-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1 C15792 CPD-718 cpd14529 MNXM88377 Typhasterol Typhasterol C28H48O4 448 ModelSEED 0 1 0 null 0 -113.36 7.19481 null null null O[C@@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([CH]1CC[C@@H]2[C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)C)C SBSXXCCMIWEPEE-SELDZKRUSA-N 27173 InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1 C15793 CPD-719 cpd14530 MNXM45778 Castasterone Castasterone C28H48O5 464 ModelSEED 0 1 0 null 0 -153.2 7.15504 null null null O[C@H]([C@H]([C@H]1CC[CH]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)[C@@H]([C@H](C(C)C)C)O VYUIKSFYFRVQLF-YLNAYWRASA-N 23051 InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1 C15794 CPD-634 cpd14531 MNXM3740 22alpha-Hydroxy-campesterol 22alpha-Hydroxy-campesterol C28H48O2 416 ModelSEED 0 1 0 null 0 -22.66 6.93034 null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([CH]3CC[C@@H]2[C@@H]([C@H](C[C@H](C(C)C)C)O)C)C)C1)C LSZJAIFORSLKOY-PACUACIMSA-N 72331 InChI=1S/C28H48O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h7,17-19,21-26,29-30H,8-16H2,1-6H3/t18-,19+,21+,22+,23-,24+,25+,26+,27+,28-/m1/s1 C15795 CPD-3943 cpd14532 MNXM3121 22alpha-Hydroxy-campest-4-en-3-one 22alpha-Hydroxy-campest-4-en-3-one C28H46O2 414 ModelSEED 0 1 0 null 0 -17.65 6.92711 null null null O[C@H]([C@H]([C@H]1CC[CH]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)C[C@H](C(C)C)C FMFAICDKESPFNH-NQMBQAPESA-N HMDB12113 72330 InChI=1S/C28H46O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h16-19,22-26,30H,7-15H2,1-6H3/t18-,19+,22+,23-,24+,25+,26+,27+,28-/m1/s1 C15796 CPD-3945 cpd14533 MNXM162567 22alpha-Hydroxy-5alpha-campestan-3-one 22alpha-Hydroxy-5alpha-campestan-3-one C28H48O2 416 ModelSEED 0 1 0 null 0 -35.48 7.23412 null null null O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([CH]1CC[C@@H]2[C@@H]([C@H](C[C@H](C(C)C)C)O)C)C)C XGIZPVUTLMXXTK-VUBQVMJGSA-N HMDB12112 InChI=1S/C28H48O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-20,22-26,30H,7-16H2,1-6H3/t18-,19+,20+,22+,23-,24?,25+,26+,27+,28-/m1/s1 C15797 cpd14534 MNXM38663 6-Deoxocathasterone 6-Deoxocathasterone C28H50O2 418 ModelSEED 0 1 0 null 0 -42.04 7.24119 null null null O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([CH]1CC[C@@H]2[C@@H]([C@H](C[C@H](C(C)C)C)O)C)C)C ZHZKWZJLUNXOSN-YUZBOUAZSA-N 20714 InChI=1S/C28H50O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-26,29-30H,7-16H2,1-6H3/t18-,19+,20+,21+,22+,23-,24+,25+,26+,27+,28-/m1/s1 C15798 CPD-712 cpd14535 MNXM38653 6-Deoxoteasterone 6-Deoxoteasterone C28H50O3 434 ModelSEED 0 1 0 null 0 -80.08 7.26066 null null null O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([CH]1CC[C@@H]2[C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)C)C WPHVOXMMNSLJSF-GUOPQYDVSA-N 20716 InChI=1S/C28H50O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29-31H,7-15H2,1-6H3/t17-,18-,19-,20-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1 C15799 CPD-715 cpd14536 MNXM1987 3-Dehydro-6-deoxoteasterone 3-Dehydro-6-deoxoteasterone C28H48O3 432 ModelSEED 0 1 0 null 0 -73.52 7.25142 null null null O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([CH]1CC[C@@H]2[C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)C)C URNVSZVQLKHKDE-WAFXAADMSA-N 20710 InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-19,21-26,30-31H,7-15H2,1-6H3/t17-,18-,19-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1 C15800 CPD-717 cpd14537 MNXM2092 6-Deoxotyphasterol 6-Deoxotyphasterol C28H50O3 434 ModelSEED 0 1 0 null 0 -80.08 7.26066 null null null O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([CH]1CC[C@@H]2[C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)C)C WPHVOXMMNSLJSF-DAWJDVIISA-N 20717 InChI=1S/C28H50O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29-31H,7-15H2,1-6H3/t17-,18-,19-,20+,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1 C15801 CPD-720 cpd14538 MNXM38652 6-Deoxocastasterone 6-Deoxocastasterone C28H50O4 450 ModelSEED 0 1 0 null 0 -119.92 7.2128 null null null O[C@H]([C@H]([C@H]1CC[CH]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)[C@@H]([C@H](C(C)C)C)O VXBLCLVRWCLEOX-BFYSZXNBSA-N HMDB33984 20712 InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1 C15802 CPD-723 cpd14539 MNXM723520 6alpha-Hydroxy-castasterone 6alpha-Hydroxy-castasterone C28H50O5 466 ModelSEED 0 1 0 null 0 -159.76 7.18184 null null null O[C@H]([C@H]([C@H]1CC[CH]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]([C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)O)C)[C@@H]([C@H](C(C)C)C)O CVXIEYXJQSRIAC-KLUYZAHOSA-N 20760;80098 InChI=1S/C28H50O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-26,29-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1 C15803 CPD-724 cpd14540 MNXM12567 p-Hydroxyphenyl lignin p-Hydroxyphenyl lignin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 64474 C15804 cpd14541 MNXM11732 Guaiacyl lignin Guaiacyl lignin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 64475 C15805 cpd14542 MNXM83214 Syringyl lignin Syringyl lignin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 64476 C15806 cpd14543 MNXM10314 5-Hydroxy-guaiacyl lignin 5-Hydroxy-guaiacyl lignin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80099 C15807 cpd14544 MNXM2089 4alpha-Methylzymosterol-4-carboxylate 4alpha-Methylzymosterol-4-carboxylate C29H45O3 441 ModelSEED -1 1 0 null 0 -36.57 6.87881 null null null CC(=CCC[C@H]([CH]1CC[CH]2[C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H]([C@@]2(C)C(=O)[O-])O)C)C MYWAIWDQTCHPTH-YCIQJMEESA-M HMDB01181 InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/p-1/t19-,21?,22?,24-,25+,27-,28-,29+/m1/s1 C15808 cpd14545 MNXM1984 Iminoglycine Iminoglycine C2H2NO2 72 ModelSEED -1 1 0 null 0 -95.02 1.64924 null null null [O-]C(=O)C=N TVMUHOAONWHJBV-UHFFFAOYSA-N 53647;53664;77846 InChI=1S/C2H3NO2/c3-1-2(4)5/h1,3H,(H,4,5) C15809 dhgly CPD-12279 cpd14546 MNXM167355 C15810 C15810 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80100 cpd14547 MNXM164616 C15811 C15811 C4H6N2O2R2S 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null SC[C@@H](C(=O)N*)NC(=O)* cpd14548 MNXM163766 C15812 C15812 C4H6N2O2R2S2 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null SSC[C@@H](C(=O)N*)NC(=O)* cpd14549 MNXM164617 C15813 C15813 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80101 cpd14550 MNXM164618 C15814 C15814 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80102 cpd14551 MNXM5649 C15815 C15815 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80103 cpd14552 MNXM162901 3-Keto-4-methylzymosterol 3-Keto-4-methylzymosterol C28H44O 396 ModelSEED 0 1 0 null 0 50.76 6.87013 null null null CC(=CCC[C@H]([CH]1CC[CH]2[C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CCC(=O)[CH]2C)C)C DBPZYKHQDWKORQ-PHTXCTJVSA-N HMDB06838;HMDB06923 InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20?,22?,23+,24?,27-,28+/m1/s1 C15816 cpd14553 MNXM56014 hemeC Heme C C40H44FeN6O8S2 856 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCc1c(C)c2n3c1C=C1N=C(C(=C1CCC(=O)[O-])C)C=c1n([Fe]3)c(=CC3=NC(=C2)C(=C3C)[CH](SC[C@@H](C(=O)[O-])[NH3+])C)c(c1C)[CH](SC[C@@H](C(=O)[O-])[NH3+])C XSWPXBWSKQRBRZ-IDTMDVKXSA-L 60562;61717 InChI=1S/C34H38N4O4S2.Fe/c1-15-21(7-9-31(39)40)27-14-28-22(8-10-32(41)42)16(2)24(36-28)12-29-34(20(6)44)18(4)26(38-29)13-30-33(19(5)43)17(3)25(37-30)11-23(15)35-27;/h11-14,19-20H,7-10H2,1-6H3,(H6,35,36,37,38,39,40,41,42,43,44);/q;+2/p-2/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-; C15817 HEME_C cpd14554 MNXM82479 Soraphen O Soraphen O null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC(=O)C[C@@H]([C@H](CCCC[C@H](c1ccccc1)O)OC)O OJOVKWRNDCVECM-SQNIBIBYSA-N 80104 InChI=1S/C18H28O4/c1-3-15(19)13-17(21)18(22-2)12-8-7-11-16(20)14-9-5-4-6-10-14/h4-6,9-10,16-18,20-21H,3,7-8,11-13H2,1-2H3/t16-,17+,18+/m1/s1 C15818 cpd14555 MNXM157968 FK463 FK463 Na 23 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCOc1ccc(cc1)c1onc(c1)c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC1=O)[C@H](O)C)C[C@@H](C2)O)[C@@H]([C@H](c1ccc(c(c1)OS(=O)(=O)[O-])O)O)O)[C@@H](CC(=O)N)O)C.[Na] KOOAFHGJVIVFMZ-WZPXRXMFSA-M 80105 InChI=1S/C56H71N9O23S.Na/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76;/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85);/q;+1/p-1/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+;/m0./s1 C15819 cpd14556 MNXM83491 Teicoplanin Teicoplanin C58H42Cl2N7O18R3 1197 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1c2ccc(c(c2)Cl)Oc2cc3[C@H](C(=O)N[C@H]4C(=O)N[C@@H]1C(=O)N[C@@H](C(=O)[O-])c1cc(O)cc(c1c1cc4ccc1O)O*)NC(=O)[C@H]1NC(=O)[C@@H](Cc4ccc(Oc(c2O*)c3)c(Cl)c4)NC(=O)[C@H]([NH3+])c2cc(Oc3cc1cc(O)c3)c(O)cc2 29687 C15820 CPD-12251 cpd14557 MNXM80974 Rimocidine Rimocidine null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)[NH3+])O)C[C@@H]2O[C@@](C[C@H](CCCC(=O)C[C@H]([C@@H](C(=O)O1)CC)O)O)(O)C[C@@H]([C@H]2C(=O)[O-])O AWGBZRVEGDNLDZ-JCUCCFEFSA-N 80106 InChI=1S/C39H61NO14/c1-4-14-26-17-11-9-7-6-8-10-12-18-27(53-38-35(46)33(40)34(45)23(3)51-38)20-31-32(36(47)48)30(44)22-39(50,54-31)21-25(42)16-13-15-24(41)19-29(43)28(5-2)37(49)52-26/h6-12,18,23,25-35,38,42-46,50H,4-5,13-17,19-22,40H2,1-3H3,(H,47,48)/b7-6+,10-8+,11-9+,18-12+/t23-,25+,26-,27+,28+,29-,30+,31+,32-,33+,34-,35+,38+,39-/m1/s1 C15821 cpd14558 MNXM45928 CE-108 CE-108 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@H]1[C@H](O)CC(=O)CCC[C@H](O)C[C@@]2(O)O[C@@H](C[C@H](/C=C/C=C/C=C/C=C/C[C@H](OC1=O)C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)[NH3+])O)[C@@H]([C@H](C2)O)C(=O)[O-] WENZSKRHIWIHNO-GWEXXVLASA-N 80107 InChI=1S/C37H57NO14/c1-4-26-27(41)17-23(39)14-12-15-24(40)19-37(48)20-28(42)30(34(45)46)29(52-37)18-25(51-36-33(44)31(38)32(43)22(3)50-36)16-11-9-7-5-6-8-10-13-21(2)49-35(26)47/h5-11,16,21-22,24-33,36,40-44,48H,4,12-15,17-20,38H2,1-3H3,(H,45,46)/b6-5+,9-7+,10-8+,16-11+/t21-,22-,24+,25+,26+,27-,28+,29+,30-,31+,32-,33+,36+,37-/m1/s1 C15822 cpd14559 MNXM78127 Progeldanamycin Progeldanamycin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@H]1C[C@H](C)Cc2cc(O)cc(c2)NC(=O)/C(=C/CC[C@@H]([C@H](/C(=C/[CH]([C@H]1O)C)/C)O)OC)/C JUHXUUXMSBXUJZ-ISVCGJASSA-N 80108 InChI=1S/C27H41NO6/c1-16-10-20-13-21(15-22(29)14-20)28-27(32)17(2)8-7-9-23(33-5)25(30)18(3)12-19(4)26(31)24(11-16)34-6/h8,12-16,19,23-26,29-31H,7,9-11H2,1-6H3,(H,28,32)/b17-8+,18-12+/t16-,19?,23+,24+,25+,26-/m1/s1 C15823 cpd14560 MNXM46058 Cephabacin Cephabacin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CN[C@@]1(NC(=O)CCC[C@H](C(=O)[O-])[NH3+])C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])COC(=O)C[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)C)C)CCCNC(=[NH2+])N)O BGRDGTOTEZBYJX-LNMVFDGZSA-O 80109 InChI=1S/C32H51N11O13S/c1-14(33)24(48)39-15(2)25(49)40-16(3)26(50)41-19(7-5-9-37-31(35)36)20(45)10-22(47)56-11-17-12-57-30-32(38-13-44,29(55)43(30)23(17)28(53)54)42-21(46)8-4-6-18(34)27(51)52/h13-16,18-20,30,45H,4-12,33-34H2,1-3H3,(H,38,44)(H,39,48)(H,40,49)(H,41,50)(H,42,46)(H,51,52)(H,53,54)(H4,35,36,37)/p+1/t14-,15-,16-,18+,19-,20+,30+,32+/m0/s1 C15824 cpd14561 MNXM44867 BT1583 BT1583 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80110 C15825 cpd14562 MNXM58508 Jamaicamide Jamaicamide null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80111 C15826 cpd14563 MNXM20050 Obscurin Obscurin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80112 C15827 cpd14564 MNXM83231 Syringopeptin Syringopeptin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80113 C15828 cpd14565 MNXM55398 Glycopeptidelipid Glycopeptidelipid null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80114 C15829 cpd14566 MNXM55646 Gramicidin A Gramicidin A null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCCNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C(C)C)NC=O)C)CC(C)C)C)CC(C)C)CC(C)C)CC(C)C 80115 C15830 CPD-10415 cpd14567 MNXM39860 A54145 A54145 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80116 C15831 cpd14568 MNXM39858 A28086B A28086B null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@H]([C@H]1O[C@]2(C=CC(=O)[C@@]3(O2)CC[C@@](O3)(C)[C@H]2CC[C@]([C@@H](O2)C)(O)CC)[C@@H](C[C@@H]1C)C)C(=O)[C@H]([C@H]([C@@H]([C@@H]1O[C@H]([C@H](C[C@@H]1C)C)[C@H](C(=O)[O-])CC)C)O)C FBLJTCGAXDPRJH-BEXJWCDGSA-M 80117 InChI=1S/C43H70O11/c1-12-30(35(46)27(8)34(45)28(9)36-23(4)21-24(5)37(51-36)31(13-2)39(47)48)38-25(6)22-26(7)42(52-38)18-15-32(44)43(54-42)20-19-40(11,53-43)33-16-17-41(49,14-3)29(10)50-33/h15,18,23-31,33-34,36-38,45,49H,12-14,16-17,19-22H2,1-11H3,(H,47,48)/p-1/t23-,24-,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,37+,38-,40-,41+,42-,43-/m0/s1 C15834 cpd14569 MNXM43075 Axenomycin Axenomycin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80118 C15835 cpd14570 MNXM87341 TMC-151 TMC-151 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80119 C15838 cpd14571 MNXM42252 Antibiotic K41 Antibiotic K41 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80120 C15839 cpd14572 MNXM64348 Neocarzilin Neocarzilin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80121 C15840 cpd14573 MNXM60687 Luzopeptin Luzopeptin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80122 C15841 cpd14574 MNXM60214 Lipomycin Lipomycin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[CH]1N(C)C(=O)[C-](C1=O)C(=O)/C=C/C=C/C=C/C=C/C(=C/[CH]([CH](C(C)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)C)/C ALLWPCYJUTZQBK-JGYQNBBASA-L 80123 InChI=1S/C32H45NO9/c1-19(2)31(42-27-18-25(35)29(38)22(5)41-27)21(4)17-20(3)13-11-9-7-8-10-12-14-24(34)28-30(39)23(15-16-26(36)37)33(6)32(28)40/h7-14,17,19,21-23,25,27,29,31,35,38-39H,15-16,18H2,1-6H3,(H,36,37)/p-2/b9-7+,10-8+,13-11+,14-12+,20-17+/t21?,22-,23?,25+,27+,29-,31?/m1/s1 C15842 cpd14575 MNXM51895 Elaiophylin Elaiophylin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@H]1[C@H](O[CH]2C[C@H](O)[C@@H]([C@@H](O2)C)O)CC(O[C@@H]1C)(O)[C@H]([C@@H]([C@@H]([C@H]1OC(=O)/C=C/C=C/[C@H](C)[C@H](OC(=O)/C=C/C=C/[C@@H]1C)[C@H]([C@H]([C@@H](C1(O)C[C@@H](O[C@H]2C[C@H](O)[C@@H]([C@@H](O2)C)O)[C@@H]([C@H](O1)C)CC)C)O)C)C)O)C OSERMIPXNLXAPD-MJMYBOKFSA-N 77879 InChI=1S/C54H88O18/c1-13-37-33(9)71-53(63,25-41(37)67-45-23-39(55)49(61)35(11)65-45)31(7)47(59)29(5)51-27(3)19-15-17-22-44(58)70-52(28(4)20-16-18-21-43(57)69-51)30(6)48(60)32(8)54(64)26-42(38(14-2)34(10)72-54)68-46-24-40(56)50(62)36(12)66-46/h15-22,27-42,45-52,55-56,59-64H,13-14,23-26H2,1-12H3/b19-15+,20-16+,21-18+,22-17+/t27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42+,45-,46-,47+,48+,49+,50+,51-,52-,53+,54+/m0/s1 C15844 cpd14576 MNXM42559 Arenomycin B Arenomycin B null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80124 C15845 cpd14577 MNXM58030 Isomigrastatin Isomigrastatin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@H]1C=CCCC=CC(=O)O[C@H]([C@H]([C@@H]1O)C)/C(=C/[C@@H](C(=O)CCCC1CC(=O)NC(=O)C1)C)/C TYTDEHCAAKKYOG-FEJRZXFSSA-N 80125 InChI=1S/C27H39NO7/c1-17(21(29)11-9-10-20-15-23(30)28-24(31)16-20)14-18(2)27-19(3)26(33)22(34-4)12-7-5-6-8-13-25(32)35-27/h7-8,12-14,17,19-20,22,26-27,33H,5-6,9-11,15-16H2,1-4H3,(H,28,30,31)/b12-7+,13-8+,18-14+/t17-,19-,22-,26-,27-/m0/s1 C15846 cpd14578 MNXM89109 X-206 X-206 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@@H]1O[C@H](CC[C@@]1(C)O)[C@]1(C)C[C@H]([C@](O1)(O)[C@]1(C)CC[C@H](O1)[C@H]([C@]1(O)O[C@H](C[C@@]2(O)O[C@H](CC[C@@H]2C)[C@H]([C@@H](C[C@H]2CC[C@@H]([C@H](O2)[C@H](C(=O)[O-])C)C)O)C)[C@H](C[C@H]1C)C)O)C XSBSGLXIQBCTKN-SARHNJKISA-M 80126 InChI=1S/C47H82O14/c1-12-37-42(9,52)19-18-38(57-37)43(10)23-29(6)47(55,61-43)44(11)20-17-35(58-44)40(49)46(54)28(5)21-26(3)36(60-46)24-45(53)27(4)14-16-34(59-45)30(7)33(48)22-32-15-13-25(2)39(56-32)31(8)41(50)51/h25-40,48-49,52-55H,12-24H2,1-11H3,(H,50,51)/p-1/t25-,26-,27-,28+,29+,30-,31+,32+,33+,34+,35-,36+,37-,38+,39-,40+,42+,43-,44-,45+,46+,47+/m0/s1 C15847 cpd14579 MNXM42096 Angiotensin III Angiotensin III null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null QMMRCKSBBNJCMR-KMZPNFOHSA-O HMDB01036 89666 InChI=1S/C46H66N12O9/c1-5-27(4)38(57-40(61)33(21-29-15-17-31(59)18-16-29)53-42(63)37(26(2)3)56-39(60)32(47)13-9-19-51-46(48)49)43(64)54-34(23-30-24-50-25-52-30)44(65)58-20-10-14-36(58)41(62)55-35(45(66)67)22-28-11-7-6-8-12-28/h6-8,11-12,15-18,24-27,32-38,59H,5,9-10,13-14,19-23,47H2,1-4H3,(H,50,52)(H,53,63)(H,54,64)(H,55,62)(H,56,60)(H,57,61)(H,66,67)(H4,48,49,51)/p+1/t27-,32-,33-,34-,35-,36-,37-,38-/m0/s1 C15848 cpd14580 MNXM42097 Angiotensin IV Angiotensin IV null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB01038 80127 C15849 cpd14581 MNXM5180 Angiotensin (1-7) Angiotensin (1-7) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)[O-])Cc1nc[nH]c1)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])[NH3+])CCCNC(=[NH2+])N)Cc1ccc(cc1)O)C PVHLMTREZMEJCG-GDTLVBQBSA-N 55438;58922 InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/t22-,26-,27-,28-,29-,30-,32-,33-/m0/s1 C15850 CPD-12083 cpd14582 MNXM10747 Angiotensin (1-9) Angiotensin (1-9) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80128 C15851 cpd14583 MNXM42089 Angiotensin (1-5) Angiotensin (1-5) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80129 C15852 cpd14584 MNXM4697 Dehydrospermidine Dehydrospermidine C7H19N3 145 ModelSEED 2 1 0 null 0 26.12 3.23656 null null null [NH3+]CCC/[NH+]=C/CCC[NH3+] YAVLYBVKPXLZEQ-UXBLZVDNSA-Q HMDB12925;HMDB60275 48007;58732 InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h6H,1-5,7-9H2/p+3/b10-6+ C15853 CE5586 CPD-14378 cpd14585 MNXM6342 N-(4-Aminobutylidene)-[enzyme]-lysine N-(4-Aminobutylidene)-[enzyme]-lysine C11H20N4O2R2 242 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCC/[NH+]=C/CCC[NH3+] 80130 C15854 N-4-aminobutylidene-eIF5A-lysine cpd14586 MNXM42305 Apelin-13 Apelin-13 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB12894 80131 C15855 CE2917 cpd14587 MNXM42307 Apelin-36 Apelin-36 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80132 C15856 cpd14588 MNXM2796 9,9'-Di-cis-zeta-carotene 9,9'-Di-cis-zeta-carotene C40H60 540 ModelSEED 0 1 0 null 0 256.02 5.49213 null null null C/C(=C\C=C\C=C(\C=C\C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C=C/C=C(\CC/C=C(/CCC=C(C)C)\C)/C BIWLELKAFXRPDE-ZURBLSRNSA-N HMDB03063 48716 InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30- C15857 CPD-7526 cpd14589 MNXM2957 7,9,7',9'-Tetra-cis-lycopene 7,9,7',9'-Tetra-cis-lycopene C40H56 536 ModelSEED 0 1 0 null 0 281.46 6.96603 null null null C/C(=C\C=C\C=C(\C=C\C=C(/C=C\C=C(\CCC=C(C)C)/C)\C)/C)/C=C/C=C(\C=C/C=C(/CCC=C(C)C)\C)/C OAIJSZIZWZSQBC-BYUNHUQQSA-N HMDB35776 62466 InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17-,32-18-,35-21+,36-22+,37-27+,38-28+,39-29-,40-30- C15858 CPD-7496 cpd14590 MNXM5397 1'-Hydroxy-gamma-carotene 1'-Hydroxy-gamma-carotene C40H58O 554 ModelSEED 0 1 0 null 0 196.39 6.10129 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/CCCC(O)(C)C)\C)\C DROCAXVXABCPBS-BXJPXMKJSA-N 80133 InChI=1S/C40H58O/c1-32(20-13-22-34(3)23-14-24-35(4)26-16-31-40(9,10)41)18-11-12-19-33(2)21-15-25-36(5)28-29-38-37(6)27-17-30-39(38,7)8/h11-15,18-25,28-29,41H,16-17,26-27,30-31H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,29-28+,32-18+,33-19+,34-22+,35-24+,36-25+ C15859 CPD-11446 cpd14591 MNXM5398 Myxocoxanthin Myxocoxanthin C40H56O 552 ModelSEED 0 1 0 null 0 213.93 6.67824 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/CC(O)(C)C)\C)\C JLURGIFQNZBRAB-CJXMTMHDSA-N 80134 InChI=1S/C40H56O/c1-32(20-13-22-34(3)23-14-24-35(4)26-16-31-40(9,10)41)18-11-12-19-33(2)21-15-25-36(5)28-29-38-37(6)27-17-30-39(38,7)8/h11-16,18-26,28-29,41H,17,27,30-31H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,26-16+,29-28+,32-18+,33-19+,34-22+,35-24+,36-25+ C15860 CPD-17309 cpd14592 MNXM6567 1'-Hydroxy-gamma-carotene glucoside 1'-Hydroxy-gamma-carotene glucoside C46H68O6 716 ModelSEED 0 1 0 null 0 37.91 6.29796 null null null OC[C@H]1O[C@@H](OC(CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C)CCCC2(C)C)\C)\C)/C)/C)/C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O WWXDXMCAUBHMOT-JBFWJIDASA-N 80135 InChI=1S/C46H68O6/c1-33(18-11-12-19-34(2)21-15-25-37(5)28-29-39-38(6)27-17-30-45(39,7)8)20-13-22-35(3)23-14-24-36(4)26-16-31-46(9,10)52-44-43(50)42(49)41(48)40(32-47)51-44/h11-15,18-25,28-29,40-44,47-50H,16-17,26-27,30-32H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,29-28+,33-18+,34-19+,35-22+,36-24+,37-25+/t40-,41-,42+,43-,44+/m1/s1 C15861 cpd14593 MNXM44869 Buccalin Buccalin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80136 C15862 cpd14594 MNXM46137 Cerebellin Cerebellin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80137 C15863 cpd14595 MNXM9517 1'-Hydroxy-gamma-carotene glucoside ester 1'-Hydroxy-gamma-carotene glucoside ester C47H67O7R 744 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)OC[C@H]1O[C@@H](OC(CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C)CCCC2(C)C)\C)\C)/C)/C)/C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O 80138 C15864 cpd14596 MNXM64491 NMB NMB null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB13018 80139 C15865 cpd14597 MNXM64495 Neuromedin C Neuromedin C null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB13020 80140 C15866 cpd14598 MNXM2500 3,4-Dehydrolycopene 3,4-Dehydrolycopene C40H54 534 ModelSEED 0 1 0 null 0 294.18 7.78516 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\C=C(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C OCMSUPSDVXKDFY-FQMRBFJQSA-N 62474 InChI=1S/C40H54/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-13,15-23,25-32H,14,24H2,1-10H3/b12-11+,23-13+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ C15867 CPD-12932 cpd14599 MNXM64499 Neuromedin N Neuromedin N null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB13022 80141 C15868 CE5797 cpd14600 MNXM64502 NMU NMU null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80142 C15869 cpd14601 MNXM1338 Rhodopin Rhodopin C40H58O 554 ModelSEED 0 1 0 null 0 216.52 6.601 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/CCCC(O)(C)C)\C)\C CNYVJTJLUKKCGM-RGGGOQHISA-N 35331 InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-17,19-21,23-30,41H,13,18,22,31-32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C19795 CPD-11447 cpd14602 MNXM64829 Nocistatin Nocistatin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80143 C15871 cpd14603 MNXM59127 Kinetensin Kinetensin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB12988 80144 C15872 cpd14604 MNXM58964 Kassinin Kassinin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80145 C15873 cpd14605 MNXM3123 3,4-Dehydrorhodopin 3,4-Dehydrorhodopin C40H56O 552 ModelSEED 0 1 0 null 0 234.06 7.16612 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\CC(O)(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C YNXUITAACINYQG-VWQKURAKSA-N 62481 InChI=1S/C40H56O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-21,23-31,41H,13,22,32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C15874 CPD-12611 cpd14606 MNXM59012 Kemptide Kemptide null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80146 C15875 cpd14607 MNXM58966 Katacalcin Katacalcin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80147 C15876 cpd14608 MNXM5620 Anhydrorhodovibrin Anhydrorhodovibrin C41H58O 566 ModelSEED 0 1 0 null 0 248.71 7.19398 null null null COC(C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)(C)C OCDSWQXGIQUZCF-AGVJHCIFSA-N 80148 InChI=1S/C41H58O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-22,24-32H,14,23,33H2,1-11H3/b13-12+,24-15+,25-16+,29-17+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+ C15877 CPD-12612 cpd14609 MNXM5919 Rhodovibrin Rhodovibrin C41H60O2 584 ModelSEED 0 1 0 null 0 187.45 6.92132 null null null COC(C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCCC(O)(C)C)\C)\C)\C)/C)/C)/C)(C)C CGEVWQFVGBQXOA-WQMGISBJSA-N 80149 InChI=1S/C41H60O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-17,19-29,31,42H,18,30,32-33H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,31-19+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C15878 CPD-12613 cpd14610 MNXM5789 Hydroxyspirilloxanthin Hydroxyspirilloxanthin C41H58O2 582 ModelSEED 0 1 0 null 0 204.99 7.50339 null null null COC(C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/CC(O)(C)C)\C)\C)\C)/C)/C)/C)(C)C SSZVJOJPPUPCBF-JARCNSDHSA-N 80150 InChI=1S/C41H58O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-31,42H,32-33H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,30-18+,31-19+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C15879 CPD-12614 cpd14611 MNXM40807 Allatostatin I Allatostatin I null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80151 C15880 cpd14612 MNXM5931 Spirilloxanthin Spirilloxanthin C42H60O2 596 ModelSEED 0 1 0 null 0 219.64 7.55365 null null null COC(C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/CC(OC)(C)C)\C)\C)\C)/C)/C)/C)(C)C VAZQBTJCYODOSV-HZUCFJANSA-N 35328 InChI=1S/C42H60O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-32H,33-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,31-19+,32-20+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+ C15881 CPD-12615 cpd14613 MNXM3160 2-Methyl-6-phytylquinol 2-Methyl-6-phytylquinol C27H46O2 402 ModelSEED 0 1 0 null 0 -7.3 1.82613 null null null C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/Cc1cc(O)cc(c1O)C)/C GTWCNYRFOZKWTL-UOFXASEASA-N 75920 InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h16,18-22,28-29H,7-15,17H2,1-6H3/b23-16+/t21-,22-/m1/s1 C15882 2m6phol MPBQ cpd14614 MNXM4266 2,3-Dimethyl-5-phytylquinol 2,3-Dimethyl-5-phytylquinol C28H48O2 416 ModelSEED 0 1 0 null 0 -8.93 2.07616 null null null C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/Cc1cc(O)c(c(c1O)C)C)/C SUFZKUBNOVDJRR-WGEODTKDSA-N 75921 InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h17,19-22,29-30H,8-16,18H2,1-7H3/b23-17+/t21-,22-/m1/s1 C15883 23dmphol DMPBQ cpd14615 MNXM5487 2-Ketospirilloxanthin 2-Ketospirilloxanthin C42H58O3 610 ModelSEED 0 1 0 null 0 188.07 7.55808 null null null COC(C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/C(=O)C(OC)(C)C)\C)\C)\C)/C)/C)/C)(C)C AUIMFBMJZYMMRO-MRLRKSOKSA-N 64792 InChI=1S/C42H58O3/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-33-41(7,8)44-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-32-40(43)42(9,10)45-12/h13-32H,33H2,1-12H3/b14-13+,22-15+,23-16+,26-17+,27-18+,30-19+,32-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C15884 CPD-12616 cpd14616 MNXM8037 2,2'-Diketospirilloxanthin 2,2'-Diketospirilloxanthin C42H56O4 624 ModelSEED 0 1 0 null 0 156.5 7.57541 null null null COC(C(=O)/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/C(=O)C(OC)(C)C)\C)\C)\C)/C)/C)/C)(C)C MNKGOUOMGDXWPK-YDDLGYPNSA-N 64793 InChI=1S/C42H56O4/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-39(43)41(7,8)45-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-40(44)42(9,10)46-12/h13-32H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C15885 CPD-12617 cpd14617 MNXM6771 3,4-Dihydroanhydrorhodovibrin 3,4-Dihydroanhydrorhodovibrin C41H60O 568 ModelSEED 0 1 0 null 0 231.17 6.63123 null null null COC(CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)(C)C DNWNJIQHOASZFU-VDCOAXMOSA-N 80152 InChI=1S/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-18,20-22,24-31H,14,19,23,32-33H2,1-11H3/b13-12+,24-15+,25-16+,29-17+,30-18+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+ C15886 cpd14618 MNXM6766 3',4'-Dihydrorhodovibrin 3',4'-Dihydrorhodovibrin C41H62O2 586 ModelSEED 0 1 0 null 0 169.91 6.35529 null null null COC(CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCCC(O)(C)C)\C)\C)\C)/C)/C)/C)(C)C HZZSQEYTDMZTNV-LPPVHDQUSA-N 80153 InChI=1S/C41H62O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-17,20-29,42H,18-19,30-33H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C15887 cpd14619 MNXM9945 3,4,3',4'-Tetrahydrospirilloxanthin 3,4,3',4'-Tetrahydrospirilloxanthin C42H64O2 600 ModelSEED 0 1 0 null 0 184.56 6.41455 null null null COC(CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCCC(OC)(C)C)\C)\C)\C)/C)/C)/C)(C)C LCTIOHZQWXQPIB-VYCPWLLESA-N 80154 InChI=1S/C42H64O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-18,21-30H,19-20,31-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+ C15888 cpd14620 MNXM49142 Dermaseptin Dermaseptin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80155 C15889 cpd14621 MNXM52065 Endomorphin-1 Endomorphin-1 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB05773 80156 C15890 cpd14622 MNXM52066 Endomorphin-2 Endomorphin-2 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB05774 80157 C15891 cpd14623 MNXM3423 Chloroxanthin Chloroxanthin C40H60O 556 ModelSEED 0 1 0 null 0 203.8 5.8043 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCCC(O)(C)C)/C)/C)/C)/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C IWZRTQIXVDXLNL-PZKADDIDSA-N 80158 InChI=1S/C40H60O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-15,17,19-21,23-27,29-30,41H,13,16,18,22,28,31-32H2,1-10H3/b12-11+,23-14+,24-15+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C15892 CPD-11463 cpd14624 MNXM53026 Exendin-3 Exendin-3 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null LMHMJYMCGJNXRS-IOPUOMRJSA-L 75469 InChI=1S/C184H282N50O61S/c1-16-93(10)146(178(290)211-112(51-56-142(255)256)162(274)216-119(71-100-76-195-104-39-24-23-38-102(100)104)167(279)213-114(66-89(2)3)164(276)203-106(41-26-28-59-186)157(269)217-120(73-134(189)244)152(264)197-78-135(245)196-81-138(248)231-61-30-43-129(231)175(287)225-127(86-239)174(286)223-124(83-236)154(266)199-79-136(246)201-95(12)181(293)233-63-32-45-131(233)183(295)234-64-33-46-132(234)182(294)232-62-31-44-130(232)176(288)221-123(82-235)149(190)261)229-169(281)117(69-98-34-19-17-20-35-98)215-165(277)115(67-90(4)5)212-158(270)107(42-29-60-194-184(191)192)210-177(289)145(92(8)9)228-150(262)94(11)202-155(267)109(48-53-139(249)250)206-160(272)110(49-54-140(251)252)207-161(273)111(50-55-141(253)254)208-163(275)113(57-65-296-15)209-159(271)108(47-52-133(188)243)205-156(268)105(40-25-27-58-185)204-171(283)126(85-238)224-166(278)116(68-91(6)7)214-168(280)122(75-144(259)260)219-173(285)128(87-240)226-180(292)148(97(14)242)230-170(282)118(70-99-36-21-18-22-37-99)220-179(291)147(96(13)241)227-137(247)80-198-153(265)121(74-143(257)258)218-172(284)125(84-237)222-151(263)103(187)72-101-77-193-88-200-101/h17-24,34-39,76-77,88-97,103,105-132,145-148,195,235-242H,16,25-33,40-75,78-87,185-187H2,1-15H3,(H2,188,243)(H2,189,244)(H2,190,261)(H,193,200)(H,196,245)(H,197,264)(H,198,265)(H,199,266)(H,201,246)(H,202,267)(H,203,276)(H,204,283)(H,205,268)(H,206,272)(H,207,273)(H,208,275)(H,209,271)(H,210,289)(H,211,290)(H,212,270)(H,213,279)(H,214,280)(H,215,277)(H,216,274)(H,217,269)(H,218,284)(H,219,285)(H,220,291)(H,221,288)(H,222,263)(H,223,286)(H,224,278)(H,225,287)(H,226,292)(H,227,247)(H,228,262)(H,229,281)(H,230,282)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H4,191,192,194)/p-2/t93-,94-,95-,96-,97-,103-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,145-,146-,147-,148-/m0/s1 C15893 cpd14625 MNXM53027 Exendin-4 Exendin-4 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null VTKGILYMBCYYCT-URRANESESA-L 64073 InChI=1S/C184H282N50O60S/c1-16-94(10)147(178(289)213-114(52-58-144(257)258)163(274)218-121(73-101-77-195-105-39-24-23-38-103(101)105)168(279)215-116(68-90(2)3)165(276)205-107(41-26-28-61-186)158(269)219-122(75-134(189)243)154(265)198-79-135(244)196-83-139(248)231-63-30-43-129(231)175(286)225-127(87-238)174(285)223-125(85-236)155(266)200-80-136(245)202-96(12)181(292)233-65-32-45-131(233)183(294)234-66-33-46-132(234)182(293)232-64-31-44-130(232)176(287)222-124(84-235)150(190)261)229-170(281)119(71-99-34-19-17-20-35-99)217-166(277)117(69-91(4)5)214-159(270)108(42-29-62-194-184(191)192)212-177(288)146(93(8)9)228-151(262)95(11)203-156(267)111(49-55-141(251)252)208-161(272)112(50-56-142(253)254)209-162(273)113(51-57-143(255)256)210-164(275)115(59-67-295-15)211-160(271)110(47-53-133(188)242)207-157(268)106(40-25-27-60-185)206-172(283)126(86-237)224-167(278)118(70-92(6)7)216-169(280)123(76-145(259)260)220-173(284)128(88-239)226-180(291)149(98(14)241)230-171(282)120(72-100-36-21-18-22-37-100)221-179(290)148(97(13)240)227-138(247)82-199-153(264)109(48-54-140(249)250)204-137(246)81-197-152(263)104(187)74-102-78-193-89-201-102/h17-24,34-39,77-78,89-98,104,106-132,146-149,195,235-241H,16,25-33,40-76,79-88,185-187H2,1-15H3,(H51,188,189,190,191,192,193,194,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,226,227,228,229,230,242,243,244,245,246,247,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291)/p-2/t94?,95-,96-,97?,98?,104-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,146-,147-,148-,149-/m0/s1 C15894 cpd14626 MNXM7523 Methoxyneurosporene Methoxyneurosporene C41H62O 570 ModelSEED 0 1 0 null 0 218.45 5.83866 null null null COC(CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)(C)C IUUXWKRRZDDNQG-JLKFYMEISA-N 45707 InChI=1S/C41H62O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18,20-22,24-28,30-31H,14,17,19,23,29,32-33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+ C15895 CPD-11469 cpd14627 MNXM53343 Fibrinogen binding inhibitor peptide Fibrinogen binding inhibitor peptide null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80159 C15897 cpd14628 MNXM2815 Demethylspheroidene Demethylspheroidene C40H58O 554 ModelSEED 0 1 0 null 0 221.34 6.3433 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\CC(O)(C)C)/C)/C)/C)/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C IKOGZSUEGBDVQU-XZXJNJSQSA-N 62505 InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-15,17-21,23-27,29-31,41H,13,16,22,28,32H2,1-10H3/b12-11+,23-14+,24-15+,29-17+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C15898 CPD-11464 cpd14629 MNXM53344 Fibrinogen binding peptide Fibrinogen binding peptide null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80160 C15899 cpd14630 MNXM2433 Spheroidene Spheroidene C41H60O 568 ModelSEED 0 1 0 null 0 235.99 6.37476 null null null COC(C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)(C)C FJOCMTHZSURUFA-AXYGSFPTSA-N 35330 InChI=1S/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18-22,24-28,30-32H,14,17,23,29,33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+ C15900 CPD-11468 cpd14631 MNXM54196 Galanin Galanin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80161 C15901 cpd14632 MNXM128841 Hydroxyspheroidene Hydroxyspheroidene C41H62O2 586 ModelSEED 0 1 0 null 0 174.73 6.0872 null null null COC(C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CC/C=C(/CCCC(O)(C)C)\C)\C)\C)/C)/C)/C)(C)C RCMFBNYLAQKETI-NMLMZKLPSA-N 80162 InChI=1S/C41H62O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-15,17,19-25,27-29,31,42H,16,18,26,30,32-33H2,1-11H3/b13-12+,22-14+,23-15+,27-17+,31-19+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C15902 CPD-11467 cpd14633 MNXM6437 Spheroidenone Spheroidenone C41H58O2 582 ModelSEED 0 1 0 null 0 204.42 6.37638 null null null COC(C(=O)/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)(C)C ZQFURSYWJPLAJR-FZFXUSNISA-N 62480 InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C15903 CPD-11466 cpd14634 MNXM54200 Galantide Galantide null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80163 C15904 cpd14635 MNXM7442 Hydroxyspheroidenone Hydroxyspheroidenone C41H60O3 600 ModelSEED 0 1 0 null 0 143.16 6.08763 null null null COC(C(=O)/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CC/C=C(/CCCC(O)(C)C)\C)\C)\C)/C)/C)/C)(C)C RUIGAJAIJJUKFM-PZWPVEARSA-N 80164 InChI=1S/C41H60O3/c1-33(21-14-23-35(3)25-16-27-37(5)29-18-32-40(7,8)43)19-12-13-20-34(2)22-15-24-36(4)26-17-28-38(6)30-31-39(42)41(9,10)44-11/h12-15,17,19-24,26-28,30-31,43H,16,18,25,29,32H2,1-11H3/b13-12+,21-14+,22-15+,26-17+,31-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C15905 CPD-17308 cpd14636 MNXM55182 GIP GIP null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80165 C15906 cpd14637 MNXM9515 1',2'-Dihydro-gamma-carotene 1',2'-Dihydro-gamma-carotene C40H58 538 ModelSEED 0 1 0 null 0 239.53 6.1557 null null null CC(CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C)/C)C QEGVGQAQPZTQFE-BXOLYSJBSA-N 80166 InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,19-20,22-27,29-30,32H,13,17-18,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+ C15907 cpd14638 MNXM7163 Chlorobactene Chlorobactene C40H52 532 ModelSEED 0 1 0 null 0 258.88 6.4616 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\c1c(C)ccc(c1C)C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C VJASLAGEYVTOGS-IQAIWTHGSA-N 80167 InChI=1S/C40H52/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-30-40-38(9)29-28-37(8)39(40)10/h11-12,14-19,21-30H,13,20H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,30-27+,32-18+,33-19+,34-23+,35-24+,36-26+ C15908 cpd14639 MNXM9516 1',2'-Dihydrochlorobactene 1',2'-Dihydrochlorobactene C40H54 534 ModelSEED 0 1 0 null 0 237.08 6.18799 null null null CC(CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/c1c(C)ccc(c1C)C)\C)\C)/C)/C)/C)C QEIVSWXZEWDIPZ-IQAIWTHGSA-N 80168 InChI=1S/C40H54/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-30-40-38(9)29-28-37(8)39(40)10/h11-12,14-16,18-19,21-31H,13,17,20H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,30-27+,32-18+,33-19+,34-23+,35-24+,36-26+ C15910 cpd14640 MNXM7439 Hydroxychlorobactene Hydroxychlorobactene C40H54O 550 ModelSEED 0 1 0 null 0 193.94 6.13386 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\c1c(C)ccc(c1C)C)/C)/C)/C=C/C=C(/C=C/C=C(/CCCC(O)(C)C)\C)\C RIDGLTKNIODKLC-YWCRMUQNSA-N 80169 InChI=1S/C40H54O/c1-31(19-13-21-33(3)22-14-23-34(4)25-16-30-40(9,10)41)17-11-12-18-32(2)20-15-24-35(5)26-29-39-37(7)28-27-36(6)38(39)8/h11-15,17-24,26-29,41H,16,25,30H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,29-26+,31-17+,32-18+,33-21+,34-23+,35-24+ C15911 cpd14641 MNXM55664 Granuliberin R Granuliberin R null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80170 C15912 cpd14642 MNXM55816 HA Peptide HA Peptide null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80171 C15913 cpd14643 MNXM7440 Hydroxychlorobactene glucoside Hydroxychlorobactene glucoside C46H64O6 712 ModelSEED 0 1 0 null 0 35.46 6.32952 null null null OC[C@H]1O[C@@H](OC(CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/c2c(C)ccc(c2C)C)\C)\C)/C)/C)/C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O GYOAOIUWKMSJGW-SAGFKILGSA-N 80172 InChI=1S/C46H64O6/c1-32(17-11-12-18-33(2)20-15-24-36(5)26-29-40-38(7)28-27-37(6)39(40)8)19-13-21-34(3)22-14-23-35(4)25-16-30-46(9,10)52-45-44(50)43(49)42(48)41(31-47)51-45/h11-15,17-24,26-29,41-45,47-50H,16,25,30-31H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,29-26+,32-17+,33-18+,34-21+,35-23+,36-24+/t41-,42-,43+,44-,45+/m1/s1 C15914 cpd14644 MNXM5534 4,4-Dimethyl-5alpha-cholesta-8-en-3beta-ol 4,4-Dimethyl-5alpha-cholesta-8-en-3beta-ol C29H50O 414 ModelSEED 0 1 0 null 0 21.08 6.88151 null null null CC(CCC[C@H]([C@H]1CC[CH]2[C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C FYHRVINOXYETMN-QGBOJXOESA-N HMDB06840 87044;80173 InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h19-20,22-23,25-26,30H,8-18H2,1-7H3/t20-,22-,23+,25+,26+,28-,29-/m1/s1 C15915 CE2314 CPD-8610 cpd14645 MNXM56003 Helospectin I Helospectin I null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80174 C15916 cpd14646 MNXM11840 Hydroxychlorobactene glucoside ester Hydroxychlorobactene glucoside ester C47H63O7R 740 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\c1c(C)ccc(c1C)C)/C)/C)\C)/C=C/C=C(/CCCC(O[C@@H]1O[C@H](COC(=O)*)[C@H]([C@@H]([C@H]1O)O)O)(C)C)\C 80175 C15917 cpd14647 MNXM56004 Helospectin II Helospectin II null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80176 C15918 cpd14648 MNXM4674 Myxol Myxol C40H56O3 584 ModelSEED 0 1 0 null 0 136.05 6.66958 null null null O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/[C@@H](C(O)(C)C)O)\C)\C)\C)/C)/C)C JJPMVSRTRMLHST-XDLIQHAKSA-N 80177 InChI=1S/C40H56O3/c1-30(18-13-20-32(3)21-15-23-34(5)25-27-38(42)40(9,10)43)16-11-12-17-31(2)19-14-22-33(4)24-26-37-35(6)28-36(41)29-39(37,7)8/h11-27,36,38,41-43H,28-29H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,30-16+,31-17+,32-20+,33-22+,34-23+/t36-,38+/m1/s1 C15919 CPD-11449 cpd14649 MNXM56074 Heparin binding peptide Heparin binding peptide null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80178 C15920 cpd14650 MNXM56567 Histatin 5 Histatin 5 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80179 C15921 cpd14651 MNXM57359 Indolicidin Indolicidin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80180 C15922 cpd14652 MNXM40588 L-Gulose L-Gulose C6H12O6 180 ModelSEED 0 1 0 null 0 -218.28 1.54422 null null null OC[C@@H]1O[CH](O)[C@H]([C@H]([C@@H]1O)O)O GZCGUPFRVQAUEE-JGWLITMVSA-N HMDB12326 37698;37701;37704 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6-/m1/s1 C15923 CPD-15626;L-gulopyranose cpd14653 MNXM527767 L-Gulose 1-phosphate L-Gulose 1-phosphate C6H12O9P 259 ModelSEED -1 1 0 null 0 -430.78 1.50566 null null null OC[C@@H]1O[CH](OP(=O)([O-])[O-])[C@H]([C@H]([C@@H]1O)O)O HXXFSFRBOHSIMQ-QRXFDPRISA-L 80181 InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4-,5-,6?/m0/s1 C15924 cpd14654 MNXM3998 GDP-L-gulose GDP-L-gulose C16H23N5O16P2 603 ModelSEED -2 1 0 null 0 -673.08 3.70081 null null null OC[C@@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[CH]([C@@H]([C@@H]2O)O)n2cnc3c2nc(N)[nH]c3=O)[O-])[O-])[C@H]([C@H]([C@@H]1O)O)O MVMSCBBUIHUTGJ-KTEPSGLNSA-L 80182 InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/p-2/t4-,5+,7+,8+,9-,10+,11-,14?,15+/m0/s1 C15925 cpd14655 MNXM7476 L-Galactose 1-phosphate L-Galactose 1-phosphate C6H12O9P 259 ModelSEED -1 1 0 null 0 -430.78 1.50566 null null null OC[C@@H]1O[C@H](OP(=O)([O-])[O-])[C@H]([C@@H]([C@@H]1O)O)O HXXFSFRBOHSIMQ-SXUWKVJYSA-L 53025;53072;58908;60389;60465;75522 InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6+/m0/s1 C15926 CPDQT-4 cpd14656 MNXM59959 Leucokinin I Leucokinin I null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)[O-])[NH3+])C)Cc1ccccc1)CC(=O)N ADMFWPBDASJZNU-SKHNUPMMSA-N 80183 InChI=1S/C41H53N11O12/c1-21(47-40(63)31-12-7-13-52(31)41(64)25(42)16-34(56)57)35(58)48-27(14-22-8-3-2-4-9-22)37(60)50-29(17-32(43)54)38(61)51-30(20-53)39(62)49-28(36(59)46-19-33(44)55)15-23-18-45-26-11-6-5-10-24(23)26/h2-6,8-11,18,21,25,27-31,45,53H,7,12-17,19-20,42H2,1H3,(H2,43,54)(H2,44,55)(H,46,59)(H,47,63)(H,48,58)(H,49,62)(H,50,60)(H,51,61)(H,56,57)/t21-,25-,27-,28-,29-,30-,31-/m0/s1 C15927 cpd14657 MNXM6895 4-Ketomyxol 4-Ketomyxol C40H54O4 598 ModelSEED 0 1 0 null 0 101.22 6.66656 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/[C@@H](C(O)(C)C)O)\C)\C KNOCSVIWFHUSCQ-ZZQJGDSCSA-N 80184 InChI=1S/C40H54O4/c1-29(18-13-20-31(3)21-15-23-33(5)25-27-37(42)40(9,10)44)16-11-12-17-30(2)19-14-22-32(4)24-26-35-34(6)38(43)36(41)28-39(35,7)8/h11-27,36-37,41-42,44H,28H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,29-16+,30-17+,31-20+,32-22+,33-23+/t36-,37-/m0/s1 C15928 cpd14658 MNXM59960 Leucokinin VIII Leucokinin VIII null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80185 C15929 cpd14659 MNXM636 galctn-L L-Galactonate C6H11O7 195 ModelSEED -1 1 0 null 0 -268.66 0.889648 null null null OC[C@@H]([C@H]([C@H]([C@@H](C(=O)[O-])O)O)O)O RGHNJXZEOKUKBD-RSJOWCBRSA-M 37425;53071 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4+,5-/m0/s1 C15930 galctn__L CPD0-1083 cpd14660 MNXM60914 Magainin 1 Magainin 1 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80186 C15931 cpd14661 MNXM6889 4-Hydroxymyxol 4-Hydroxymyxol C40H56O4 600 ModelSEED 0 1 0 null 0 96.21 6.67468 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)[CH](O)[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/[C@@H](C(O)(C)C)O)\C)\C BOVRCQYBOHNUIF-GPAYNWNWSA-N 80187 InChI=1S/C40H56O4/c1-29(18-13-20-31(3)21-15-23-33(5)25-27-37(42)40(9,10)44)16-11-12-17-30(2)19-14-22-32(4)24-26-35-34(6)38(43)36(41)28-39(35,7)8/h11-27,36-38,41-44H,28H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,29-16+,30-17+,31-20+,32-22+,33-23+/t36-,37-,38?/m0/s1 C15932 cpd14662 MNXM5902 Deoxymyxol Deoxymyxol C40H56O2 568 ModelSEED 0 1 0 null 0 175.89 6.68298 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/[C@@H](C(O)(C)C)O)\C)\C OMJAWWPQNWDDBQ-PFLGIBGRSA-N 80188 InChI=1S/C40H56O2/c1-31(19-13-21-33(3)22-15-24-35(5)27-29-38(41)40(9,10)42)17-11-12-18-32(2)20-14-23-34(4)26-28-37-36(6)25-16-30-39(37,7)8/h11-15,17-24,26-29,38,41-42H,16,25,30H2,1-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,29-27+,31-17+,32-18+,33-21+,34-23+,35-24+/t38-/m0/s1 C15933 cpd14663 MNXM5363 (2'S)-Deoxymyxol 2'-(2,4-di-O-methyl-alpha-L-fucoside) (2'S)-Deoxymyxol 2'-(2,4-di-O-methyl-alpha-L-fucoside) C48H70O6 742 ModelSEED 0 1 0 null 0 82.94 6.99716 null null null CO[C@@H]1[C@@H](O[C@H]([C@H]([C@H]1O)OC)C)O[C@H](C(O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C)/C BLYISYDKTSMYSK-GKZFAFHHSA-N 80189 InChI=1S/C48H70O6/c1-34(20-14-15-21-35(2)23-17-26-37(4)29-31-41-39(6)28-19-33-47(41,8)9)22-16-24-36(3)25-18-27-38(5)30-32-42(48(10,11)50)54-46-45(52-13)43(49)44(51-12)40(7)53-46/h14-18,20-27,29-32,40,42-46,49-50H,19,28,33H2,1-13H3/b15-14+,22-16+,23-17+,25-18+,31-29+,32-30+,34-20+,35-21+,36-24+,37-26+,38-27+/t40-,42-,43+,44+,45-,46-/m0/s1 C15935 cpd14664 MNXM60915 Magainin 2 Magainin 2 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80190 C15936 cpd14665 MNXM62868 (3R,2'S)-Myxol 2'-(2,4-di-O-methyl-alpha-L-fucoside) (3R,2'S)-Myxol 2'-(2,4-di-O-methyl-alpha-L-fucoside) C48H70O7 758 ModelSEED 0 1 0 null 0 43.1 7.01768 null null null CO[C@@H]1[C@@H](O[C@H]([C@H]([C@H]1O)OC)C)O[C@H](C(O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C)\C)/C)/C)/C YNIWMLHSONPLJN-DKXBYFALSA-N 80191 InChI=1S/C48H70O7/c1-33(19-14-15-20-34(2)22-17-25-36(4)27-29-41-38(6)31-40(49)32-47(41,8)9)21-16-23-35(3)24-18-26-37(5)28-30-42(48(10,11)51)55-46-45(53-13)43(50)44(52-12)39(7)54-46/h14-30,39-40,42-46,49-51H,31-32H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,29-27+,30-28+,33-19+,34-20+,35-23+,36-25+,37-26+/t39-,40+,42-,43+,44+,45-,46-/m0/s1 C15937 cpd14666 MNXM60918 MAGE-3 (271 - 279) MAGE-3 (271 - 279) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80192 C15938 cpd14667 MNXM6504 (2'S)-Deoxymyxol 2'-alpha-L-fucoside (2'S)-Deoxymyxol 2'-alpha-L-fucoside C46H66O6 714 ModelSEED 0 1 0 null 0 53.64 6.87377 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/[C@@H](C(O)(C)C)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)\C)\C LQRQZOJVMFJJLX-LJSSMQLHSA-N 80193 InChI=1S/C46H66O6/c1-32(18-12-13-19-33(2)21-15-24-35(4)27-29-39-37(6)26-17-31-45(39,8)9)20-14-22-34(3)23-16-25-36(5)28-30-40(46(10,11)50)52-44-43(49)42(48)41(47)38(7)51-44/h12-16,18-25,27-30,38,40-44,47-50H,17,26,31H2,1-11H3/b13-12+,20-14+,21-15+,23-16+,29-27+,30-28+,32-18+,33-19+,34-22+,35-24+,36-25+/t38-,40-,41+,42+,43-,44-/m0/s1 C15940 cpd14668 MNXM6336 (3R,2'S)-Myxol 2'-alpha-L-fucoside (3R,2'S)-Myxol 2'-alpha-L-fucoside C46H66O7 730 ModelSEED 0 1 0 null 0 13.8 6.89926 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/[C@@H](C(O)(C)C)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)\C)\C MUCOHWBULSBLLZ-HWEUHJRUSA-N 80194 InChI=1S/C46H66O7/c1-31(17-12-13-18-32(2)20-15-23-34(4)25-27-39-36(6)29-38(47)30-45(39,8)9)19-14-21-33(3)22-16-24-35(5)26-28-40(46(10,11)51)53-44-43(50)42(49)41(48)37(7)52-44/h12-28,37-38,40-44,47-51H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,31-17+,32-18+,33-21+,34-23+,35-24+/t37-,38+,40-,41+,42+,43-,44-/m0/s1 C15941 cpd14669 MNXM9421 (3S,2'S)-4-Ketomyxol 2'-alpha-L-fucoside (3S,2'S)-4-Ketomyxol 2'-alpha-L-fucoside C46H64O8 744 ModelSEED 0 1 0 null 0 -21.03 6.89635 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/[C@@H](C(O)(C)C)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)\C)\C GYSHFNPXXPCKGU-HSODLQDZSA-N 80195 InChI=1S/C46H64O8/c1-30(17-12-13-18-31(2)20-15-23-33(4)25-27-37-35(6)40(48)38(47)29-45(37,8)9)19-14-21-32(3)22-16-24-34(5)26-28-39(46(10,11)52)54-44-43(51)42(50)41(49)36(7)53-44/h12-28,36,38-39,41-44,47,49-52H,29H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,30-17+,31-18+,32-21+,33-23+,34-24+/t36-,38-,39-,41+,42+,43-,44-/m0/s1 C15942 cpd14670 MNXM7453 Isorenieratene Isorenieratene C40H48 528 ModelSEED 0 1 0 null 0 236.3 6.3283 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\c1c(C)ccc(c1C)C)/C)/C)/C=C/C=C(/C=C/c1c(C)ccc(c1C)C)\C ZCIHMQAPACOQHT-YSEOPJLNSA-N 80196 InChI=1S/C40H48/c1-29(17-13-19-31(3)21-27-39-35(7)25-23-33(5)37(39)9)15-11-12-16-30(2)18-14-20-32(4)22-28-40-36(8)26-24-34(6)38(40)10/h11-28H,1-10H3/b12-11+,17-13+,18-14+,27-21+,28-22+,29-15+,30-16+,31-19+,32-20+ C15943 cpd14671 MNXM61190 Mas7 Mas7 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80197 C15944 cpd14672 MNXM61191 Mas8 Mas8 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80198 C15945 cpd14673 MNXM61189 Mas17 Mas17 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80199 C15946 cpd14674 MNXM61196 Mastoparan Mastoparan null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MASXKPLGZRMBJF-MVSGICTGSA-R 78496 InChI=1S/C70H131N19O15/c1-17-40(11)55(75)69(103)88-53(35-54(74)90)68(102)87-52(34-39(9)10)67(101)83-46(25-19-22-28-71)62(96)78-45(16)61(95)86-50(32-37(5)6)65(99)79-42(13)58(92)77-43(14)60(94)85-51(33-38(7)8)66(100)80-44(15)59(93)81-47(26-20-23-29-72)63(97)82-48(27-21-24-30-73)64(98)89-56(41(12)18-2)70(104)84-49(57(76)91)31-36(3)4/h36-53,55-56H,17-35,71-73,75H2,1-16H3,(H2,74,90)(H2,76,91)(H,77,92)(H,78,96)(H,79,99)(H,80,100)(H,81,93)(H,82,97)(H,83,101)(H,84,104)(H,85,94)(H,86,95)(H,87,102)(H,88,103)(H,89,98)/p+4/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,55-,56-/m0/s1 C15947 cpd14675 MNXM62748 Myomodulin Myomodulin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80200 C15948 cpd14676 MNXM64515 Neuropeptide Y Neuropeptide Y null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80201 C15949 cpd14677 MNXM13024 Thermocryptoxanthin-11 Thermocryptoxanthin-11 C57H86O7 882 ModelSEED 0 1 0 null 0 14.52 6.40736 null null null CC(CCCCCCCC(=O)OC[C@H]1O[CH](O[C@@H]2CC(=C(C(C2)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C)CCCC2(C)C)\C)\C)/C)/C)C)[C@@H]([C@H]([C@@H]1O)O)O)C AOPPEYCPJLSBEA-XCPACDMKSA-N 80202 InChI=1S/C57H86O7/c1-40(2)23-16-14-13-15-17-31-51(58)62-39-50-52(59)53(60)54(61)55(64-50)63-47-37-46(8)49(57(11,12)38-47)35-33-44(6)29-21-27-42(4)25-19-18-24-41(3)26-20-28-43(5)32-34-48-45(7)30-22-36-56(48,9)10/h18-21,24-29,32-35,40,47,50,52-55,59-61H,13-17,22-23,30-31,36-39H2,1-12H3/b19-18+,26-20+,27-21+,34-32+,35-33+,41-24+,42-25+,43-28+,44-29+/t47-,50-,52-,53+,54-,55?/m1/s1 C15952 cpd14678 MNXM13025 Thermocryptoxanthin-13 Thermocryptoxanthin-13 C59H90O7 910 ModelSEED 0 1 0 null 0 17.76 6.42898 null null null CC(CCCCCCCCCC(=O)OC[C@H]1O[CH](O[C@@H]2CC(=C(C(C2)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C)CCCC2(C)C)\C)\C)/C)/C)C)[C@@H]([C@H]([C@@H]1O)O)O)C JEEGARLDXJKPPW-LTDAZHCASA-N 80203 InChI=1S/C59H90O7/c1-42(2)25-18-16-14-13-15-17-19-33-53(60)64-41-52-54(61)55(62)56(63)57(66-52)65-49-39-48(8)51(59(11,12)40-49)37-35-46(6)31-23-29-44(4)27-21-20-26-43(3)28-22-30-45(5)34-36-50-47(7)32-24-38-58(50,9)10/h20-23,26-31,34-37,42,49,52,54-57,61-63H,13-19,24-25,32-33,38-41H2,1-12H3/b21-20+,28-22+,29-23+,36-34+,37-35+,43-26+,44-27+,45-30+,46-31+/t49-,52-,54-,55+,56-,57?/m1/s1 C15954 cpd14679 MNXM13026 Thermocryptoxanthin-15 Thermocryptoxanthin-15 C61H94O7 938 ModelSEED 0 1 0 null 0 21 6.4553 null null null CC(CCCCCCCCCCCC(=O)OC[C@H]1O[CH](O[C@@H]2CC(=C(C(C2)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C)CCCC2(C)C)\C)\C)/C)/C)C)[C@@H]([C@H]([C@@H]1O)O)O)C RDUYXVUZPBWYNT-ISSZXRGHSA-N 80204 InChI=1S/C61H94O7/c1-44(2)27-20-18-16-14-13-15-17-19-21-35-55(62)66-43-54-56(63)57(64)58(65)59(68-54)67-51-41-50(8)53(61(11,12)42-51)39-37-48(6)33-25-31-46(4)29-23-22-28-45(3)30-24-32-47(5)36-38-52-49(7)34-26-40-60(52,9)10/h22-25,28-33,36-39,44,51,54,56-59,63-65H,13-21,26-27,34-35,40-43H2,1-12H3/b23-22+,30-24+,31-25+,38-36+,39-37+,45-28+,46-29+,47-32+,48-33+/t51-,54-,56-,57+,58-,59?/m1/s1 C15955 cpd14680 MNXM9149 Thermozeaxanthin-13 Thermozeaxanthin-13 C59H90O8 926 ModelSEED 0 1 0 null 0 -22.08 6.44208 null null null CC(CCCCCCCCCC(=O)OC[C@H]1O[CH](O[C@@H]2CC(=C(C(C2)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C)C[C@H](CC2(C)C)O)\C)\C)/C)/C)C)[C@@H]([C@H]([C@@H]1O)O)O)C HHINJQKIQDURLW-UKHFUHSISA-N 80205 InChI=1S/C59H90O8/c1-41(2)24-18-16-14-13-15-17-19-31-53(61)65-40-52-54(62)55(63)56(64)57(67-52)66-49-37-47(8)51(59(11,12)39-49)35-33-45(6)30-23-28-43(4)26-21-20-25-42(3)27-22-29-44(5)32-34-50-46(7)36-48(60)38-58(50,9)10/h20-23,25-30,32-35,41,48-49,52,54-57,60,62-64H,13-19,24,31,36-40H2,1-12H3/b21-20+,27-22+,28-23+,34-32+,35-33+,42-25+,43-26+,44-29+,45-30+/t48-,49-,52-,54-,55+,56-,57?/m1/s1 C15956 CPD-19671 cpd14681 MNXM9150 Thermozeaxanthin-15 Thermozeaxanthin-15 C61H94O8 954 ModelSEED 0 1 0 null 0 -18.84 6.46835 null null null CC(CCCCCCCCCCCC(=O)OC[C@H]1O[CH](O[C@@H]2CC(=C(C(C2)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C)C[C@H](CC2(C)C)O)\C)\C)/C)/C)C)[C@@H]([C@H]([C@@H]1O)O)O)C GUHDWRQBJQZYHJ-MLJONORXSA-N 80206 InChI=1S/C61H94O8/c1-43(2)26-20-18-16-14-13-15-17-19-21-33-55(63)67-42-54-56(64)57(65)58(66)59(69-54)68-51-39-49(8)53(61(11,12)41-51)37-35-47(6)32-25-30-45(4)28-23-22-27-44(3)29-24-31-46(5)34-36-52-48(7)38-50(62)40-60(52,9)10/h22-25,27-32,34-37,43,50-51,54,56-59,62,64-66H,13-21,26,33,38-42H2,1-12H3/b23-22+,29-24+,30-25+,36-34+,37-35+,44-27+,45-28+,46-31+,47-32+/t50-,51-,54-,56-,57+,58-,59?/m1/s1 C15957 CPD-19672 cpd14682 MNXM9151 Thermozeaxanthin-17 Thermozeaxanthin-17 C63H98O8 982 ModelSEED 0 1 0 null 0 -15.6 6.49926 null null null CC(CCCCCCCCCCCCCC(=O)OC[C@H]1O[CH](O[C@@H]2CC(=C(C(C2)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C)C[C@H](CC2(C)C)O)\C)\C)/C)/C)C)[C@@H]([C@H]([C@@H]1O)O)O)C NYTQKXXVJXMQSW-KSJJUONRSA-N 80207 InChI=1S/C63H98O8/c1-45(2)28-22-20-18-16-14-13-15-17-19-21-23-35-57(65)69-44-56-58(66)59(67)60(68)61(71-56)70-53-41-51(8)55(63(11,12)43-53)39-37-49(6)34-27-32-47(4)30-25-24-29-46(3)31-26-33-48(5)36-38-54-50(7)40-52(64)42-62(54,9)10/h24-27,29-34,36-39,45,52-53,56,58-61,64,66-68H,13-23,28,35,40-44H2,1-12H3/b25-24+,31-26+,32-27+,38-36+,39-37+,46-29+,47-30+,48-33+,49-34+/t52-,53-,56-,58-,59+,60-,61?/m1/s1 C15958 CPD-19673 cpd14683 MNXM22037 Thermobiszeaxanthin-13-13 Thermobiszeaxanthin-13-13 C78H124O14 1284 ModelSEED 0 1 0 null 0 -202 7.26122 null null null CC(CCCCCCCCCC(=O)OC[C@H]1O[CH](O[C@@H]2CC(=C(C(C2)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C)C[C@H](CC2(C)C)O[CH]2O[C@H](COC(=O)CCCCCCCCCC(C)C)[C@H]([C@@H]([C@H]2O)O)O)\C)\C)/C)/C)C)[C@@H]([C@H]([C@@H]1O)O)O)C VONGOBDGENIJJS-GISNKCBBSA-N 80208 InChI=1S/C78H124O14/c1-53(2)33-25-21-17-15-19-23-27-41-67(79)87-51-65-69(81)71(83)73(85)75(91-65)89-61-47-59(9)63(77(11,12)49-61)45-43-57(7)39-31-37-55(5)35-29-30-36-56(6)38-32-40-58(8)44-46-64-60(10)48-62(50-78(64,13)14)90-76-74(86)72(84)70(82)66(92-76)52-88-68(80)42-28-24-20-16-18-22-26-34-54(3)4/h29-32,35-40,43-46,53-54,61-62,65-66,69-76,81-86H,15-28,33-34,41-42,47-52H2,1-14H3/b30-29+,37-31+,38-32+,45-43+,46-44+,55-35+,56-36+,57-39+,58-40+/t61-,62-,65-,66-,69-,70-,71+,72+,73-,74-,75?,76?/m1/s1 C15959 cpd14684 MNXM65343 Octaneuropeptide Octaneuropeptide null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80209 C15960 cpd14685 MNXM66272 P55-TNFR P55-TNFR null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80210 cpd14686 MNXM66273 P75-TNFR P75-TNFR null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80211 cpd14687 MNXM22038 Thermobiszeaxanthin-13-15 Thermobiszeaxanthin-13-15 C80H128O14 1312 ModelSEED 0 1 0 null 0 -198.76 7.30567 null null null CC(CCCCCCCCCCCC(=O)OC[C@H]1O[CH](O[C@@H]2CC(=C(C(C2)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C)C[C@H](CC2(C)C)O[CH]2O[C@H](COC(=O)CCCCCCCCCC(C)C)[C@H]([C@@H]([C@H]2O)O)O)\C)\C)/C)/C)C)[C@@H]([C@H]([C@@H]1O)O)O)C NNYPEIWREFPFHY-GFVHTRIJSA-N 80212 InChI=1S/C80H128O14/c1-55(2)35-27-23-19-16-15-17-21-25-29-43-69(81)89-53-67-71(83)73(85)75(87)77(93-67)91-63-49-61(9)65(79(11,12)51-63)47-45-59(7)41-33-39-57(5)37-31-32-38-58(6)40-34-42-60(8)46-48-66-62(10)50-64(52-80(66,13)14)92-78-76(88)74(86)72(84)68(94-78)54-90-70(82)44-30-26-22-18-20-24-28-36-56(3)4/h31-34,37-42,45-48,55-56,63-64,67-68,71-78,83-88H,15-30,35-36,43-44,49-54H2,1-14H3/b32-31+,39-33+,40-34+,47-45+,48-46+,57-37+,58-38+,59-41+,60-42+/t63-,64-,67-,68-,71-,72-,73+,74+,75-,76-,77?,78?/m1/s1 C15963 cpd14688 MNXM22039 Thermobiszeaxanthin-15-15 Thermobiszeaxanthin-15-15 C82H132O14 1340 ModelSEED 0 1 0 null 0 -195.52 7.35405 null null null CC(CCCCCCCCCCCC(=O)OC[C@H]1O[CH](O[C@@H]2CC(=C(C(C2)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C)C[C@H](CC2(C)C)O[CH]2O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@H]([C@@H]([C@H]2O)O)O)\C)\C)/C)/C)C)[C@@H]([C@H]([C@@H]1O)O)O)C VVKAQZYKDOWNFD-FMZQEZSSSA-N 80213 InChI=1S/C82H132O14/c1-57(2)37-29-25-21-17-15-19-23-27-31-45-71(83)91-55-69-73(85)75(87)77(89)79(95-69)93-65-51-63(9)67(81(11,12)53-65)49-47-61(7)43-35-41-59(5)39-33-34-40-60(6)42-36-44-62(8)48-50-68-64(10)52-66(54-82(68,13)14)94-80-78(90)76(88)74(86)70(96-80)56-92-72(84)46-32-28-24-20-16-18-22-26-30-38-58(3)4/h33-36,39-44,47-50,57-58,65-66,69-70,73-80,85-90H,15-32,37-38,45-46,51-56H2,1-14H3/b34-33+,41-35+,42-36+,49-47+,50-48+,59-39+,60-40+,61-43+,62-44+/t65-,66-,69-,70-,73-,74-,75+,76+,77-,78-,79?,80?/m1/s1 C15964 cpd14689 MNXM35937 3-Hydroxyechinenone 3-Hydroxyechinenone C40H54O2 566 ModelSEED 0 1 0 null 0 162.85 6.05726 null null null O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C(=O)CCC1(C)C)\C)\C)/C)/C)C ZRCXVNZZDQGBQT-BANQPSJHSA-N 80214;80215 InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-36-33(5)27-35(41)28-40(36,9)10)15-11-12-16-30(2)18-14-20-32(4)22-24-37-34(6)38(42)25-26-39(37,7)8/h11-24,35,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-/m1/s1 C15965;C15966 CPD-7860;CPD-7861 cpd14691 MNXM3530 Adonirubin Adonirubin C40H52O3 580 ModelSEED 0 1 0 null 0 128.02 6.05738 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)O)\C OOUTWVMJGMVRQF-NWYYEFBESA-N 80216 InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,37,42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t37-/m0/s1 C15967 CPD-7849 cpd14692 MNXM3897 Adonixanthin Adonixanthin C40H54O3 582 ModelSEED 0 1 0 null 0 123.01 6.03746 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C YECXHLPYMXGEBI-ZNQVSPAOSA-N 80217 InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+/m1/s1 C15968 CPD-7852 cpd14693 MNXM4135 Zeaxanthin diglucoside Zeaxanthin diglucoside C52H76O12 892 ModelSEED 0 1 0 null 0 -159.12 6.9405 null null null OC[C@H]1O[C@@H](O[C@@H]2CC(=C(C(C2)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C)C[C@H](CC2(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)\C)\C)/C)/C)C)[C@@H]([C@H]([C@@H]1O)O)O DHNSFMNURMJEQV-OIBMWOCGSA-N 63067 InChI=1S/C52H76O12/c1-31(17-13-19-33(3)21-23-39-35(5)25-37(27-51(39,7)8)61-49-47(59)45(57)43(55)41(29-53)63-49)15-11-12-16-32(2)18-14-20-34(4)22-24-40-36(6)26-38(28-52(40,9)10)62-50-48(60)46(58)44(56)42(30-54)64-50/h11-24,37-38,41-50,53-60H,25-30H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,31-15+,32-16+,33-19+,34-20+/t37-,38-,41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m1/s1 C15969 CPD-11471 cpd14694 MNXM2878 Abscisic acid glucose ester Abscisic acid glucose ester C21H30O9 426 ModelSEED 0 1 0 null 0 -254.42 2.20769 null null null OC[C@H]1O[C@@H](OC(=O)/C=C(\C=C\[C@@]2(O)C(=CC(=O)CC2(C)C)C)/C)[C@@H]([C@H]([C@@H]1O)O)O HLVPIMVSSMJFPS-VTEUUMMASA-N 22151 InChI=1S/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3/b6-5+,11-7-/t14-,16-,17+,18-,19+,21-/m1/s1 C15970 CPD-7727 cpd14695 MNXM8545 Dihydrophaseic acid Dihydrophaseic acid C15H21O5 281 ModelSEED -1 1 0 null 0 -163.21 9.2269 null null null [O-]C(=O)/C=C(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](C2)O)/C XIVFQYWMMJWUCD-VSTJRZLJSA-M HMDB38660 23757 InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/p-1/b5-4+,10-6-/t11-,13+,14+,15-/m0/s1 C15971 cpd14698 MNXM91966 3-Methyl-1-hydroxybutyl-TPP 3-Methyl-1-hydroxybutyl-TPP C17H27N4O8P2S 509 ModelSEED -1 1 0 null 0 -402.1 2.84509 null null null CC(C[CH](c1sc(c([n+]1Cc1cnc(nc1N)C)C)CCOP(=O)(OP(=O)(O)[O-])[O-])O)C OZAWOYZVNPQFFO-UHFFFAOYSA-M InChI=1S/C17H28N4O8P2S/c1-10(2)7-14(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)15(32-17)5-6-28-31(26,27)29-30(23,24)25/h8,10,14,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p-1 cpd14699 MNXM5589 S-(3-Methylbutanoyl)-dihydrolipoamide-E S-(3-Methylbutanoyl)-dihydrolipoamide-E C13H25NO2S2 291 ModelSEED 0 1 0 null 0 -58.134 1.42896 null null null *NC(=O)CCCC[CH](CCSC(=O)CC(C)C)S KMUSXGCRMMQDBP-UHFFFAOYSA-N HMDB06867 27462;22014;8931 InChI=1S/C13H25NO2S2/c1-10(2)9-13(16)18-8-7-11(17)5-3-4-6-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15) C05119 3mbdhl;HC01377 cpd14700 MNXM91912 2-Methyl-1-hydroxypropyl-TPP 2-Methyl-1-hydroxypropyl-TPP C16H25N4O8P2S 495 ModelSEED -1 1 0 null 0 -403.72 2.83559 null null null CC([CH](c1sc(c([n+]1Cc1cnc(nc1N)C)C)CCOP(=O)(OP(=O)(O)[O-])[O-])O)C SSYCSHKTIOHFEZ-UHFFFAOYSA-M InChI=1S/C16H26N4O8P2S/c1-9(2)14(21)16-20(8-12-7-18-11(4)19-15(12)17)10(3)13(31-16)5-6-27-30(25,26)28-29(22,23)24/h7,9,14,21H,5-6,8H2,1-4H3,(H4-,17,18,19,22,23,24,25,26)/p-1 cpd14702 MNXM91911 2-Methyl-1-hydroxybutyl-TPP 2-Methyl-1-hydroxybutyl-TPP C17H27N4O8P2S 509 ModelSEED -1 1 0 null 0 -402.1 2.84509 null null null CC[C@@H]([CH](c1sc(c([n+]1Cc1cnc(nc1N)C)C)CCOP(=O)(OP(=O)(O)[O-])[O-])O)C CUBSXOWPMAOFDG-MYHCZTBNSA-M InChI=1S/C17H28N4O8P2S/c1-5-10(2)15(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)14(32-17)6-7-28-31(26,27)29-30(23,24)25/h8,10,15,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p-1/t10-,15?/m0/s1 cpd14703 MNXM5588 S-(2-Methylbutanoyl)-dihydrolipoamide-E S-(2-Methylbutanoyl)-dihydrolipoamide-E C13H25NO2S2 291 ModelSEED 0 1 0 null 0 -58.134 1.42896 null null null *NC(=O)CCCC[CH](CCSC(=O)[C@H](CC)C)S 80224 C15979 cpd14706 MNXM7798 Thermocryptoxanthin Thermocryptoxanthin C54H80O7 840 ModelSEED 0 1 0 null 0 9.66 6.38385 null null null CC(CCCCC(=O)OC[C@H]1O[CH](O[C@@H]2CC(=C(C(C2)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C)CCCC2(C)C)\C)\C)/C)/C)C)[C@@H]([C@H]([C@@H]1O)O)O)C WTLSTVUGHKXZSW-DLXZQCMGSA-N 80226 InChI=1S/C54H80O7/c1-37(2)20-13-16-28-48(55)59-36-47-49(56)50(57)51(58)52(61-47)60-44-34-43(8)46(54(11,12)35-44)32-30-41(6)26-18-24-39(4)22-15-14-21-38(3)23-17-25-40(5)29-31-45-42(7)27-19-33-53(45,9)10/h14-15,17-18,21-26,29-32,37,44,47,49-52,56-58H,13,16,19-20,27-28,33-36H2,1-12H3/b15-14+,23-17+,24-18+,31-29+,32-30+,38-21+,39-22+,40-25+,41-26+/t44-,47-,49-,50+,51-,52?/m1/s1 C15982 cpd14707 MNXM5948 Thermozeaxanthin Thermozeaxanthin C54H80O8 856 ModelSEED 0 1 0 null 0 -30.18 6.39704 null null null CC(CCCCC(=O)OC[C@H]1O[CH](O[C@@H]2CC(=C(C(C2)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C)C[C@H](CC2(C)C)O)\C)\C)/C)/C)C)[C@@H]([C@H]([C@@H]1O)O)O)C BSSVUIBSWFPFAZ-SDXNFZMSSA-N 80227 InChI=1S/C54H80O8/c1-36(2)19-13-16-26-48(56)60-35-47-49(57)50(58)51(59)52(62-47)61-44-32-42(8)46(54(11,12)34-44)30-28-40(6)25-18-23-38(4)21-15-14-20-37(3)22-17-24-39(5)27-29-45-41(7)31-43(55)33-53(45,9)10/h14-15,17-18,20-25,27-30,36,43-44,47,49-52,55,57-59H,13,16,19,26,31-35H2,1-12H3/b15-14+,22-17+,23-18+,29-27+,30-28+,37-20+,38-21+,39-24+,40-25+/t43-,44-,47-,49-,50+,51-,52?/m1/s1 C15983 cpd14708 MNXM13023 Thermobiszeaxanthin Thermobiszeaxanthin C68H104O14 1144 ModelSEED 0 1 0 null 0 -218.2 7.10019 null null null CC(CCCCC(=O)OC[C@H]1O[CH](O[C@@H]2CC(=C(C(C2)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C)C[C@H](CC2(C)C)O[CH]2O[C@H](COC(=O)CCCCC(C)C)[C@H]([C@@H]([C@H]2O)O)O)\C)\C)/C)/C)C)[C@@H]([C@H]([C@@H]1O)O)O)C ZYYDXCYBBKREKA-VIKMFZHKSA-N 80228 InChI=1S/C68H104O14/c1-43(2)23-15-19-31-57(69)77-41-55-59(71)61(73)63(75)65(81-55)79-51-37-49(9)53(67(11,12)39-51)35-33-47(7)29-21-27-45(5)25-17-18-26-46(6)28-22-30-48(8)34-36-54-50(10)38-52(40-68(54,13)14)80-66-64(76)62(74)60(72)56(82-66)42-78-58(70)32-20-16-24-44(3)4/h17-18,21-22,25-30,33-36,43-44,51-52,55-56,59-66,71-76H,15-16,19-20,23-24,31-32,37-42H2,1-14H3/b18-17+,27-21+,28-22+,35-33+,36-34+,45-25+,46-26+,47-29+,48-30+/t51-,52-,55-,56-,59-,60-,61+,62+,63-,64-,65?,66?/m1/s1 C15984 cpd14709 MNXM4256 17-O-Acetylajmaline 17-O-Acetylajmaline C22H29N2O3 369 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[C@H]1[C@@H]2C[C@@H]3[NH+]([C@@H]1O)[C@@H]1[CH]2[C@@H](OC(=O)C)[C@]2([C@H]3N(C)c3c2cccc3)C1 SRISWFJLVRCABV-HUXZXPIYSA-O 37674;58679 InChI=1S/C22H28N2O3/c1-4-12-13-9-16-19-22(14-7-5-6-8-15(14)23(19)3)10-17(24(16)21(12)26)18(13)20(22)27-11(2)25/h5-8,12-13,16-21,26H,4,9-10H2,1-3H3/p+1/t12-,13-,16-,17-,18?,19-,20+,21+,22+/m0/s1 C15985 CPD-8898 cpd14710 MNXM2916 2,6-Dihydroxypseudooxynicotine 2,6-Dihydroxypseudooxynicotine C10H15N2O3 211 ModelSEED 1 1 0 null 0 -51.55 1.73484 null null null C[NH2+]CCCC(=O)c1ccc([nH]c1=O)O JJJLAXLRPLCXNT-UHFFFAOYSA-O 28220;19401;66944 InChI=1S/C10H14N2O3/c1-11-6-2-3-8(13)7-4-5-9(14)12-10(7)15/h4-5,11H,2-3,6H2,1H3,(H2,12,14,15)/p+1 C15986 CPD-113 cpd14711 MNXM6103 4-Methylaminobutyrate 4-Methylaminobutyrate C5H11NO2 117 ModelSEED 0 1 0 null 0 -75.94 0.950569 null null null C[NH2+]CCCC(=O)[O-] AOKCDAVWJLOAHG-UHFFFAOYSA-N 20441;37755;66882 InChI=1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8) C15987 CPD-124 cpd14712 MNXM4189 (9S,10S)-9,10-Dihydroxyoctadecanoate (9S,10S)-9,10-Dihydroxyoctadecanoate C18H35O4 315 ModelSEED -1 1 0 null 0 -136.91 1.30087 null null null CCCCCCCC[C@@H]([C@H](CCCCCCCC(=O)[O-])O)O VACHUYIREGFMSP-IRXDYDNUSA-M HMDB59633 49254;58797 InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/p-1/t16-,17-/m0/s1 C15988 CPD-9002 cpd14713 MNXM4188 (9S,10S)-10-Hydroxy-9-(phosphonooxy)octadecanoate (9S,10S)-10-Hydroxy-9-(phosphonooxy)octadecanoate C18H35O7P 394 ModelSEED -2 1 0 null 0 -349.41 1.29226 null null null CCCCCCCC[C@@H]([C@@H](OP(=O)([O-])[O-])CCCCCCCC(=O)[O-])O UELBXEKQONEDKM-IRXDYDNUSA-K HMDB59632 49253;58796 InChI=1S/C18H37O7P/c1-2-3-4-5-7-10-13-16(19)17(25-26(22,23)24)14-11-8-6-9-12-15-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H2,22,23,24)/p-3/t16-,17-/m0/s1 C15989 CPD-9001 cpd14714 MNXM145881 myo-Inositol 1,2,3,4,6-pentakisphosphate myo-Inositol 1,2,3,4,6-pentakisphosphate C6H12O21P5 575 ModelSEED -5 1 0 null 0 -1282.46 1.52562 null null null O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]([C@H]([C@@H]1OP(=O)(O)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-] CTPQAXVNYGZUAJ-QWBQGLJISA-D 11369;57257 InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3+,4+,5-,6+ C15990 CPD-6661 cpd14715 MNXM62744 myo-Inositol pentakisphosphate myo-Inositol pentakisphosphate C6H12O21P5 575 ModelSEED -5 1 0 null 0 -1282.46 1.52562 null null null O[CH]1[CH](OP(=O)([O-])[O-])[CH](OP(=O)([O-])[O-])[CH]([CH]([CH]1OP(=O)(O)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-] 25447 C15991 D-myo-inositol-pentakisphosphates cpd14716 MNXM3503 Cholesterol-5alpha,6alpha-epoxide Cholesterol-5alpha,6alpha-epoxide C27H46O2 402 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]2[C@@]3([C@]1(C)CC[C@@H](C3)O)O2)C)C PRYIJAGAEJZDBO-ZEQHCUNVSA-N 49305 InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1 C15992 CPD-8895 cpd14717 MNXM44553 Bombesin Bombesin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80229 C15995 cpd14718 MNXM2207 7-Cyano-7-deazaguanine 7-Cyano-7-deazaguanine C7H5N5O 175 ModelSEED 0 1 0 null 0 45.43 5.47278 null null null N#Cc1c[nH]c2c1c(=O)[nH]c(n2)N FMKSMYDYKXQYRV-UHFFFAOYSA-N 45075;677358 InChI=1S/C7H5N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H4,9,10,11,12,13) C15996 preq0 7-CYANO-7-DEAZAGUANINE cpd14719 MNXM108151 Potassium oxonate Potassium oxonate C4H2N3O4 156 ModelSEED -1 1 0 null 0 -146.69 1.66338 null null null O=c1[nH]c(=O)[nH]c(n1)C(=O)[O-].[K] IAPCTXZQXAVYNG-UHFFFAOYSA-N InChI=1S/C4H3N3O4.K/c8-2(9)1-5-3(10)7-4(11)6-1;/h(H,8,9)(H2,5,6,7,10,11);/q;+1 cpd14720 MNXM2245 L-Methionine (R)-S-oxide L-Methionine (R)-S-oxide C5H11NO3S 165 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[S@@](=O)CC[C@@H](C(=O)[O-])[NH3+] QEFRNWWLZKMPFJ-ZXPFJRLXSA-N 49032;58773 InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1 C15998 metsox_R__L CPD-8990 cpd14721 MNXM722780 L-Methionine (S)-S-oxide L-Methionine (S)-S-oxide C5H11NO3S 165 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[S@](=O)CC[C@@H](C(=O)[O-])[NH3+] QEFRNWWLZKMPFJ-MFXDVPHUSA-N 49031;58772 InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1 C15999 CPD-8989 cpd14722 MNXM88588 Urodilatin Urodilatin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB42057 80231 C16000 cpd14723 MNXM7736 Reactive black 5 Reactive black 5 C26H21N5O19S6 899 ModelSEED -4 1 0 null 0 10000000 10000000 null null null Nc1c2c(cc(c1/N=N/c1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)[O-])S(=O)(=O)[O-])cc(c(c2O)/N=N/c1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)[O-])S(=O)(=O)[O-].[Na].[Na].[Na].[Na] InChI=1S/C26H25N5O19S6.Na4/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48;;;;/h1-8,13-14,32H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48);;;;/q;4*+1/b30-28+,31-29+;;;; cpd14724 MNXM7613 Oxidized reactive black 5 Oxidized reactive black 5 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1c2c(cc(c1/N=N/c1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)[O-])S(=O)(=O)[O-])cc(c(c2O)/N=N/c1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)[O-])S(=O)(=O)[O-] 80232 C16002 cpd14725 MNXM42965 ANP ANP null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80233 C16003 cpd14726 MNXM44660 BNP BNP null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80234 C16004 cpd14727 MNXM45076 CNP CNP null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80235 C16005 cpd14728 MNXM88591 Uroguanylin Uroguanylin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80236 C16006 cpd14729 MNXM55754 Guanylin Guanylin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80237 C16007 cpd14730 MNXM83236 T-kinin T-kinin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])CCCNC(=[NH2+])N)Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)[NH3+])CO)CCCNC(=[NH2+])N GKCWYHPGFSRBQV-WRBAKOPXSA-P 80238 InChI=1S/C59H89N17O14/c1-3-34(2)47(60)53(85)72-41(32-77)50(82)69-37(19-10-24-65-58(61)62)54(86)76-28-14-23-45(76)56(88)75-27-12-21-43(75)51(83)67-31-46(79)68-39(29-35-15-6-4-7-16-35)48(80)73-42(33-78)55(87)74-26-13-22-44(74)52(84)71-40(30-36-17-8-5-9-18-36)49(81)70-38(57(89)90)20-11-25-66-59(63)64/h4-9,15-18,34,37-45,47,77-78H,3,10-14,19-33,60H2,1-2H3,(H,67,83)(H,68,79)(H,69,82)(H,70,81)(H,71,84)(H,72,85)(H,73,80)(H,89,90)(H4,61,62,65)(H4,63,64,66)/p+2/t34-,37-,38-,39-,40-,41-,42-,43-,44-,45-,47-/m0/s1 C16008 cpd14731 MNXM16350 Big endothelin Big endothelin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80239 C16009 big-endothelin cpd14732 MNXM17495 Endothelin-1 Endothelin-1 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80240 C16010 endothelin-1 cpd14733 MNXM11183 Protein-Nomega-(ADP-D-ribosyl)-L-arginine Protein-Nomega-(ADP-D-ribosyl)-L-arginine C22H33N10O15P2R2 741 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCNC(=[NH2+])N[C@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[O-] 80241 C16011 CPD-557 cpd14734 MNXM52070 Endothelin-2 Endothelin-2 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80242 C16012 cpd14735 MNXM52071 Endothelin-3 Endothelin-3 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80243 C16013 cpd14736 MNXM4527 cis-Stilbene oxide cis-Stilbene oxide C14H12O 196 ModelSEED 0 1 0 null 0 50.68 2.41704 null null null O1[C@H]([C@H]1c1ccccc1)c1ccccc1 ARCJQKUWGAZPFX-OKILXGFUSA-N HMDB59631 50004 InChI=1S/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14+ C16014 CPD-8984 cpd14737 MNXM4207 (+)-(1R,2R)-1,2-Diphenylethane-1,2-diol (+)-(1R,2R)-1,2-Diphenylethane-1,2-diol C14H14O2 214 ModelSEED 0 1 0 null 0 -9.64 1.60169 null null null O[C@@H]([C@@H](c1ccccc1)O)c1ccccc1 IHPDTPWNFBQHEB-ZIAGYGMSSA-N HMDB12111 50014 InChI=1S/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H/t13-,14-/m1/s1 C16015 CPD-8985 cpd14738 MNXM88609 Urotensin II Urotensin II null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80244 C16016 cpd14739 MNXM41285 alpha-Endorphin alpha-Endorphin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80245 C16017 cpd14740 MNXM54300 gamma-Endorphin gamma-Endorphin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80246 C16018 cpd14741 MNXM44149 beta-Lipotropin beta-Lipotropin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80247 C16019 cpd14742 MNXM54319 gamma-Lipotropin gamma-Lipotropin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80248 C16020 cpd14743 MNXM82433 Somatostatin-2 Somatostatin-2 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80249 C16021 cpd14744 MNXM82428 Somatostatin-1 Somatostatin-1 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null NHXLMOGPVYXJNR-ATOGVRKGSA-P HMDB13072 64628 InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/p+2/t41-,42+,43+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1 C16022 cpd14745 MNXM47704 Cortistatin-29 Cortistatin-29 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80250 C16023 cpd14746 MNXM47703 Cortistatin-17 Cortistatin-17 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80251 C16024 cpd14747 MNXM54953 Ghrelin Ghrelin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null BGHSOEHUOOAYMY-JTZMCQEISA-S 75431 InChI=1S/C141H235N47O41/c1-73(2)62-92(123(213)175-90(42-48-107(150)196)135(225)185-58-22-37-102(185)132(222)176-91(138(228)229)34-21-57-160-141(155)156)177-116(206)79(28-11-15-51-142)164-112(202)76(7)162-130(220)100-35-24-60-187(100)137(227)103-38-25-61-188(103)134(224)89(31-14-18-54-145)174-115(205)81(30-13-17-53-144)168-128(218)97(69-190)181-121(211)87(43-49-109(198)199)170-113(203)80(29-12-16-52-143)165-114(204)82(32-19-55-158-139(151)152)166-117(207)84(39-45-104(147)193)169-119(209)86(41-47-106(149)195)173-133(223)111(75(5)6)184-122(212)83(33-20-56-159-140(153)154)167-118(208)85(40-46-105(148)194)171-126(216)95(65-78-67-157-72-161-78)180-120(210)88(44-50-110(200)201)172-131(221)101-36-23-59-186(101)136(226)99(71-192)183-124(214)93(63-74(3)4)178-125(215)94(64-77-26-9-8-10-27-77)179-129(219)98(70-191)182-127(217)96(68-189)163-108(197)66-146/h8-10,26-27,67,72-76,79-103,111,189-192H,11-25,28-66,68-71,142-146H2,1-7H3,(H2,147,193)(H2,148,194)(H2,149,195)(H2,150,196)(H,157,161)(H,162,220)(H,163,197)(H,164,202)(H,165,204)(H,166,207)(H,167,208)(H,168,218)(H,169,209)(H,170,203)(H,171,216)(H,172,221)(H,173,223)(H,174,205)(H,175,213)(H,176,222)(H,177,206)(H,178,215)(H,179,219)(H,180,210)(H,181,211)(H,182,217)(H,183,214)(H,184,212)(H,198,199)(H,200,201)(H,228,229)(H4,151,152,158)(H4,153,154,159)(H4,155,156,160)/p+5/t76-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,111-/m0/s1 C16025 cpd14748 MNXM47465 CART(1-39) CART(1-39) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80252 C16027 cpd14749 MNXM3912 Amorpha-4,11-diene Amorpha-4,11-diene C15H24 204 ModelSEED 0 1 0 null 0 63.06 2.21693 null null null CC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@H]2C(=C)C HMTAHNDPLDKYJT-CBBWQLFWSA-N 52026 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9,12-15H,1,5-8H2,2-4H3/t12-,13+,14+,15-/m1/s1 C16028 CPD-7554 cpd14750 MNXM47466 CART(42-89) CART(42-89) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80253 C16029 cpd14751 MNXM61326 Melanin-concentrating hormone Melanin-concentrating hormone null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80254 C16030 cpd14752 MNXM64510 Neuropeptide GE Neuropeptide GE null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80255 C16031 cpd14753 MNXM64514 Neuropeptide W-30 Neuropeptide W-30 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80256 C16032 cpd14754 MNXM64513 Neuropeptide W-23 Neuropeptide W-23 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80257 C16033 cpd14755 MNXM64506 Neuropeptide B-29 Neuropeptide B-29 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80258 C16034 cpd14756 MNXM64505 Neuropeptide B-23 Neuropeptide B-23 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80259 C16035 cpd14757 MNXM64512 Neuropeptide S Neuropeptide S null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C16036 cpd14758 MNXM59989 Leumorphin Leumorphin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80260 C16037 cpd14759 MNXM34816 PhIP PhIP C13H12N4 224 ModelSEED 0 1 0 null 0 130.25 2.62977 null null null Cn1c(N)nc2c1cc(cn2)c1ccccc1 UQVKZNNCIHJZLS-UHFFFAOYSA-N HMDB41008 76290 InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16) C16038 cpd14760 MNXM41513 alpha-Neoendorphin alpha-Neoendorphin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80261 C16039 cpd14761 MNXM44157 beta-Neoendorphin beta-Neoendorphin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80262 C16040 cpd14762 MNXM157140 Leu-enkephalin Leu-enkephalin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80263 C16041 cpd14763 MNXM61520 Met-enkephalin-Arg-Gly-Leu Met-enkephalin-Arg-Gly-Leu null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80264 C16042 cpd14764 MNXM61521 Met-enkephalin-Arg-Phe Met-enkephalin-Arg-Phe null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80265 C16043 cpd14765 MNXM64828 Nociceptin Nociceptin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null PULGYDLMFSFVBL-SMFNREODSA-R 80266 InChI=1S/C79H129N27O22/c1-41(2)33-54(72(122)95-44(5)66(116)103-56(36-59(84)110)73(123)102-53(77(127)128)27-28-58(83)109)104-70(120)49(23-13-15-29-80)100-69(119)52(26-18-32-90-79(87)88)99-65(115)43(4)96-75(125)57(40-107)105-71(121)50(24-14-16-30-81)101-68(118)51(25-17-31-89-78(85)86)98-64(114)42(3)94-61(112)39-93-76(126)63(45(6)108)106-74(124)55(35-47-21-11-8-12-22-47)97-62(113)38-91-60(111)37-92-67(117)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,107-108H,13-18,23-40,80-82H2,1-6H3,(H2,83,109)(H2,84,110)(H,91,111)(H,92,117)(H,93,126)(H,94,112)(H,95,122)(H,96,125)(H,97,113)(H,98,114)(H,99,115)(H,100,119)(H,101,118)(H,102,123)(H,103,116)(H,104,120)(H,105,121)(H,106,124)(H,127,128)(H4,85,86,89)(H4,87,88,90)/p+4/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1 C16044 cpd14766 MNXM80752 RFRP-2 RFRP-2 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80267 C16045 cpd14767 MNXM54197 Galanin-like peptide Galanin-like peptide null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80268 C16046 cpd14768 MNXM62573 Motilin Motilin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80269 C16047 cpd14769 MNXM55100 Glucagon-like peptide 1 Glucagon-like peptide 1 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 9469530;9469682;9595114;9595434 80270 C16048 cpd14770 MNXM55101 Glucagon-like peptide 2 Glucagon-like peptide 2 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80271 C16049 cpd14771 MNXM55070 Glicentin Glicentin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80272 C16050 cpd14772 MNXM95522 Parathyroid hormone Parathyroid hormone null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C16051 cpd14773 MNXM67634 PTHrP (1-36) PTHrP (1-36) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80274 C16052 cpd14774 MNXM88262 TIP39 TIP39 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80275 C16053 cpd14775 MNXM48887 Defensin alpha-1 Defensin alpha-1 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80276 C16054 cpd14776 MNXM48888 Defensin alpha-2 Defensin alpha-2 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80277 C16055 cpd14777 MNXM48889 Defensin alpha-3 Defensin alpha-3 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80278 C16056 cpd14778 MNXM48890 Defensin alpha-4 Defensin alpha-4 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80279 C16057 cpd14779 MNXM48891 Defensin alpha-5 Defensin alpha-5 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80280 C16058 cpd14780 MNXM48892 Defensin beta-1 Defensin beta-1 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80281 C16059 cpd14781 MNXM48893 Defensin beta-2 Defensin beta-2 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80282 C16060 cpd14782 MNXM48894 Defensin beta-3 Defensin beta-3 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80283 C16061 cpd14783 MNXM48895 Defensin beta-4 Defensin beta-4 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80284 C16062 cpd14784 MNXM60275 LEAP-1 LEAP-1 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80285 C16063 cpd14785 MNXM60276 LEAP-2 LEAP-2 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80286 C16064 cpd14786 MNXM87174 Thymosin alpha-1 Thymosin alpha-1 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80287 C16065 cpd14787 MNXM87176 Thymosin beta-4 Thymosin beta-4 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80288 C16066 cpd14788 MNXM87175 Thymosin beta-10 Thymosin beta-10 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80289 C16067 cpd14789 MNXM56694 humanin humanin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80290 C16068 cpd14790 MNXM4995 3-Sulfolactate 3-Sulfolactate C3H4O6S 168 ModelSEED -2 1 0 null 0 -241.652 0.776531 null null null [O-]C(=O)[CH](CS(=O)(=O)[O-])O CQQGIWJSICOUON-UHFFFAOYSA-L 38023;58683 InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2 C16069 RS-3-Sulfolactate cpd14791 MNXM4407 6-(alpha-D-Glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate 6-(alpha-D-Glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate C12H22NO12P 403 ModelSEED 0 1 0 null 0 -491.27 3.34079 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H]([C@@H]3[C@H]2OP(=O)(O3)[O-])O)[C@@H]([C@H]([C@@H]1O)O)[NH3+] ZULNQPCZALKHMF-LBZOJLJLSA-N 52426;12192;52420;58891 InChI=1S/C12H22NO12P/c13-3-5(16)4(15)2(1-14)22-12(3)23-9-7(18)6(17)8(19)10-11(9)25-26(20,21)24-10/h2-12,14-19H,1,13H2,(H,20,21)/t2-,3-,4-,5-,6+,7+,8-,9-,10-,11+,12-/m1/s1 C16070 6-A-D-GLUCOSAMINYL-1D-MYO-INOSITOL-12 cpd14792 MNXM7745 Riboflavin cyclic-4',5'-phosphate Riboflavin cyclic-4',5'-phosphate C17H18N4O8P 437 ModelSEED -1 1 0 null 0 -253 3.13426 null null null O[C@H]([C@@H]([C@H]1COP(=O)(O1)[O-])O)Cn1c2cc(C)c(cc2nc2c1nc(O)nc2=O)C SMKHGBWIQRWNLE-SCRDCRAPSA-L HMDB59614 15045;76202 InChI=1S/C17H19N4O8P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(24)20-17(25)19-15)5-11(22)14(23)12-6-28-30(26,27)29-12/h3-4,11-12,14,22-23H,5-6H2,1-2H3,(H2,20,24,25,26,27)/p-2/t11-,12+,14-/m0/s1 C16071 CPD-12658 cpd14793 MNXM146262 Aliphatic nitrile Aliphatic nitrile CNR 27 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C#N 80291 C16072 Aliphatic-Nitriles cpd14794 MNXM146366 Aliphatic aldoxime Aliphatic aldoxime CH2NOR 45 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 82744 Aliphatic-Aldoximes cpd14795 MNXM2709 Benzyl cyanide Benzyl cyanide C8H7N 117 ModelSEED 0 1 0 null 0 42.72 4.98275 null null null N#CCc1ccccc1 SUSQOBVLVYHIEX-UHFFFAOYSA-N HMDB34171 25979 InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2 C16074 PHENYLACETONITRILE cpd14796 MNXM2451 (Z)-Phenylacetaldehyde oxime (Z)-Phenylacetaldehyde oxime C8H9NO 135 ModelSEED 0 1 0 null 0 20.62 3.26647 null null null O/N=C\Cc1ccccc1 CXISHLWVCSLKOJ-CLFYSBASSA-N 47791;50723;22139;47792 InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7- C16075 PHENYLACETALDOXIME cpd14797 MNXM88608 Urotensin I Urotensin I null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80292 C16076 cpd14798 MNXM64516 Neurophysin I Neurophysin I null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80293 C16077 cpd14799 MNXM64517 Neurophysin II Neurophysin II null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80294 C16078 cpd14800 MNXM47693 CRH CRH null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 65311 C16079 cpd14801 MNXM88584 Urocortin I Urocortin I null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80295 C16080 cpd14802 MNXM88585 Urocortin II Urocortin II null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80296 C16081 cpd14803 MNXM88586 Urocortin III Urocortin III null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80297 C16082 cpd14804 MNXM55513 GnRH-I GnRH-I null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd14805 MNXM55548 GnRH-II GnRH-II null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80298 C16084 cpd14806 MNXM55687 GHRH(1-29) GHRH(1-29) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80299 C16085 cpd14807 MNXM78141 Prolactin-releasing peptide-31 Prolactin-releasing peptide-31 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80300 C16086 cpd14808 MNXM78140 Prolactin-releasing peptide-20 Prolactin-releasing peptide-20 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80301 C16087 cpd14809 MNXM77020 PACAP-38 PACAP-38 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80302 C16088 cpd14810 MNXM77019 PACAP-27 PACAP-27 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80303 C16089 cpd14811 MNXM61572 Metastin Metastin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80304 C16090 cpd14812 MNXM59141 Kisspeptin-14 Kisspeptin-14 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80305 C16091 cpd14813 MNXM59140 Kisspeptin-13 Kisspeptin-13 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80306 C16092 cpd14814 MNXM59139 Kisspeptin-10 Kisspeptin-10 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80307 C16093 cpd14815 MNXM82870 Substance P Substance P null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB01897 80308 C16094 cpd14816 MNXM64511 Neuropeptide K Neuropeptide K null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80309 C16095 cpd14817 MNXM64509 Neuropeptide gamma Neuropeptide gamma null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80310 C16096 cpd14818 MNXM64489 Substance K Substance K null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCSC)CC(C)C)C(C)C)Cc1ccccc1)CO)CC(=O)[O-])[CH](O)C)NC(=O)[C@H](Cc1[nH]cnc1)[NH3+] HEAUFJZALFKPBA-YRVBCFNBSA-O 80311 InChI=1S/C50H80N14O14S/c1-26(2)18-34(45(73)58-32(42(53)70)15-17-79-6)57-38(67)23-55-49(77)40(27(3)4)63-47(75)35(19-29-12-8-7-9-13-29)60-48(76)37(24-65)62-46(74)36(21-39(68)69)61-50(78)41(28(5)66)64-44(72)33(14-10-11-16-51)59-43(71)31(52)20-30-22-54-25-56-30/h7-9,12-13,22,25-28,31-37,40-41,65-66H,10-11,14-21,23-24,51-52H2,1-6H3,(H2,53,70)(H,54,56)(H,55,77)(H,57,67)(H,58,73)(H,59,71)(H,60,76)(H,61,78)(H,62,74)(H,63,75)(H,64,72)(H,68,69)/p+1/t28?,31-,32-,33-,34-,35-,36-,37-,40-,41-/m0/s1 C16097 cpd14819 MNXM64490 Neurokinin B Neurokinin B null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCSC)CC(C)C)C(C)C)Cc1ccccc1)Cc1ccccc1)CC(=O)[O-])Cc1nc[nH]c1)NC(=O)[C@H](CC(=O)[O-])[NH3+] NHXYSAFTNPANFK-HDMCBQFHSA-M 80312 InChI=1S/C55H79N13O14S2/c1-30(2)21-38(50(77)62-36(47(57)74)17-19-83-5)61-43(69)28-59-55(82)46(31(3)4)68-54(81)40(23-33-15-11-8-12-16-33)65-51(78)39(22-32-13-9-7-10-14-32)64-53(80)42(26-45(72)73)67-52(79)41(24-34-27-58-29-60-34)66-49(76)37(18-20-84-6)63-48(75)35(56)25-44(70)71/h7-16,27,29-31,35-42,46H,17-26,28,56H2,1-6H3,(H2,57,74)(H,58,60)(H,59,82)(H,61,69)(H,62,77)(H,63,75)(H,64,80)(H,65,78)(H,66,76)(H,67,79)(H,68,81)(H,70,71)(H,72,73)/p-1/t35-,36-,37-,38-,39-,40-,41-,42-,46-/m0/s1 C16098 cpd14820 MNXM52061 Endokinin A/B Endokinin A/B null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80313 C16099 cpd14821 MNXM52062 Endokinin C Endokinin C null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80314 C16100 cpd14822 MNXM52063 Endokinin D Endokinin D null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80315 C16101 cpd14823 MNXM65228 Obestatin Obestatin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80316 C16102 cpd14824 MNXM40462 Agouti Agouti null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80317 C16103 cpd14825 MNXM64507 Neuropeptide EI Neuropeptide EI null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80318 C16104 cpd14826 MNXM65629 Orexin A Orexin A null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80319 C16105 cpd14827 MNXM65630 Orexin B Orexin B null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80320 C16106 cpd14828 MNXM64501 Neuromedin S Neuromedin S null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80321 C16107 cpd14829 MNXM40352 Adrenorphin Adrenorphin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N)C(C)C)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)[NH3+] HMDB59791 80322 C16108 cpd14830 MNXM80751 RFRP-1 RFRP-1 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80323 C16109 cpd14831 MNXM80753 RFRP-3 RFRP-3 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80324 C16110 cpd14832 MNXM64504 Neuropeptide AF Neuropeptide AF null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80325 C16111 cpd14833 MNXM64508 Neuropeptide FF Neuropeptide FF null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80326 C16112 cpd14834 MNXM156269 Gastrin Gastrin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 75436 cpd14835 MNXM46543 CCK-8 CCK-8 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80327 C16114 cpd14836 MNXM54777 Gastrin releasing peptide Gastrin releasing peptide null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80328 C16115 cpd14837 MNXM800 L-Aminoacyl-L-amino acid L-Aminoacyl-L-amino acid C4H6N2O3R2 130.102 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](NC(=O)[C@@H]([NH3+])*)* 77460 C16116 cpd14838 MNXM67564 Pancreatic polypeptide Pancreatic polypeptide null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80329 C16117 cpd14839 MNXM20352 Peptide YY Peptide YY null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80330 C16118 cpd14840 MNXM88740 VIP VIP null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80331 C16119 cpd14841 MNXM45068 C-peptide C-peptide null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80332 C16120 cpd14842 MNXM80655 Relaxin-1 Relaxin-1 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80333 C16121 cpd14843 MNXM80656 Relaxin-2 Relaxin-2 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80334 C16122 cpd14844 MNXM21536 Relaxin-3 Relaxin-3 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80335 C16123 cpd14845 MNXM57515 Insulin-like 3 Insulin-like 3 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80336 C16124 cpd14846 MNXM45212 Calcitonin gene-related peptide 1 Calcitonin gene-related peptide 1 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80337 C16125 cpd14847 MNXM45213 Calcitonin gene-related peptide 2 Calcitonin gene-related peptide 2 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80338 C16126 cpd14848 MNXM40350 Adrenomedullin Adrenomedullin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80339 C16127 cpd14849 MNXM40351 Adrenomedullin 2 Adrenomedullin 2 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80340 C16128 cpd14850 MNXM45214 CRSP-1 CRSP-1 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80341 C16129 cpd14851 MNXM15994 Amylin Amylin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80342 C16130 cpd14852 MNXM18687 Insulin-like growth factor I Insulin-like growth factor I null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80343 C16131 cpd14853 MNXM57516 Insulin-like growth factor II Insulin-like growth factor II null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80344 C16132 cpd14854 MNXM46542 CCK-33 CCK-33 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80345 C16133 cpd14855 MNXM47696 Corticotropin-like intermediary peptide Corticotropin-like intermediary peptide null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80346 C16134 cpd14856 MNXM51738 Rimorphin Rimorphin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB12938 80347 C16135 CE2891 cpd14857 MNXM44150 beta-MSH beta-MSH null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80348 C16136 cpd14858 MNXM54320 gamma-MSH gamma-MSH null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80349 C16137 cpd14859 MNXM7483 Pyrrolysine Pyrrolysine C12H21N3O3 255 ModelSEED 0 1 0 null 0 -88.15 1.13524 null null null [O-]C(=O)[C@H](CCCCNC(=O)[C@@H]1N=CC[C@H]1C)[NH3+] ZFOMKMMPBOQKMC-KXUCPTDWSA-N 21860;58499;65258;91273 InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-,9+,10-/m1/s1 C16138 CPD-3321 cpd14860 MNXM96121 tRNA(Pyl) tRNA(Pyl) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 15185 C16139 PYL-tRNA cpd14861 MNXM91218 L-Lysyl-tRNA(Pyl) L-Lysyl-tRNA(Pyl) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]CCCC[C@@H](C(=O)O[C@@H]1[C@@H](COP(=O)(O[C@@H]2[C@@H](COP(=O)(O[C@@H]3[C@@H](CO)O[C@H]([C@@H]3O)*)[O-])O[C@H]([C@@H]2O)*)[O-])O[C@H]([C@@H]1O)*)[NH3+] 80350 C16140 cpd14862 MNXM2443 (+)-Germacrene A (+)-Germacrene A C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CCCC(=CC[C@@H](CC1)C(=C)C)C XMRKUJJDDKYUHV-DFSVIBJJSA-N 41595;36516;41594 InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9+/t15-/m1/s1 C16141 CPD-9006 cpd14863 MNXM3120 (-)-Germacrene D (-)-Germacrene D C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CCCC(=C)C=C[C@@H](CC1)C(C)C GAIBLDCXCZKKJE-RXJOXMPGSA-N 49044 InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+/t15-/m0/s1 C16142 CPD-8746 cpd14864 MNXM1743 Germacradienol Germacradienol C15H26O 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H]1CCC=C(C)CC[C@H](C=C1)C(O)(C)C ZVZPKUXZGROCDB-IFRRKGDKSA-N 46734;80351 InChI=1S/C15H26O/c1-12-6-5-7-13(2)9-11-14(10-8-12)15(3,4)16/h6,9,11,13-14,16H,5,7-8,10H2,1-4H3/b11-9+,12-6+/t13-,14+/m0/s1 C16143 CPD-10159 cpd14865 MNXM1353 Dehydrosqualene Dehydrosqualene C30H48 408 ModelSEED 0 1 0 null 0 174.4 3.46999 null null null C/C(=C\C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/CC/C=C(/CCC=C(C)C)\C NXJJBCPAGHGVJC-LIKFLUFESA-N 62736;62737;62738 InChI=1S/C30H48/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,15-18,23-24H,11-14,19-22H2,1-8H3/b10-9-,27-17+,28-18+,29-23+,30-24+ C16144 CPD-9906 cpd14866 MNXM1537 4,4'-Diaponeurosporene 4,4'-Diaponeurosporene C30H42 402 ModelSEED 0 1 0 null 0 212.56 5.46282 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(C)C)/C)/C)/C=C/C=C(/CCC=C(C)C)\C FPSYVUBUILNSRF-MQMKOTMBSA-N 62743 InChI=1S/C30H42/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-11,13-19,21-24H,12,20H2,1-8H3/b10-9+,19-11+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+ C16145 CPD-9911 cpd14867 MNXM3175 4,4'-Diaponeurosporenic acid 4,4'-Diaponeurosporenic acid C30H39O2 431 ModelSEED -1 1 0 null 0 127.88 5.38385 null null null C/C(=C\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/C(=O)[O-])\C)\C NXJSQJIGCCIMAE-ORIYTCASSA-M 79064;80352;83048 InChI=1S/C30H40O2/c1-24(2)14-10-17-27(5)20-11-18-25(3)15-8-9-16-26(4)19-12-21-28(6)22-13-23-29(7)30(31)32/h8-9,11-16,18-23H,10,17H2,1-7H3,(H,31,32)/p-1/b9-8+,18-11+,19-12+,22-13+,25-15+,26-16+,27-20+,28-21+,29-23+ C16146 CPD-9913 cpd14868 MNXM3282 Glycosyl-4,4'-diaponeurosporenoate Glycosyl-4,4'-diaponeurosporenoate C36H50O7 594 ModelSEED 0 1 0 null 0 -41.1 5.60573 null null null OC[C@H]1O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)[C@@H]([C@H]([C@@H]1O)O)O ZBQZCMIYCTXPBB-GQBMLQGDSA-N 80353 InChI=1S/C36H50O7/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)35(41)43-36-34(40)33(39)32(38)31(24-37)42-36/h8-9,11-16,18-23,31-34,36-40H,10,17,24H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+/t31-,32-,33+,34-,36+/m1/s1 C16147 CPD-9915 cpd14869 MNXM5932 Staphyloxanthin Staphyloxanthin C51H78O8 818 ModelSEED 0 1 0 null 0 -59.3 5.32408 null null null CC[CH](CCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)[C@@H]([C@H]([C@@H]1O)O)O)C PDOUICUKTQRPHO-MENSNCDRSA-N 71690 InChI=1S/C51H78O8/c1-10-39(4)26-17-15-13-11-12-14-16-18-36-46(52)57-37-45-47(53)48(54)49(55)51(58-45)59-50(56)44(9)35-24-34-43(8)33-23-31-41(6)28-20-19-27-40(5)30-22-32-42(7)29-21-25-38(2)3/h19-20,22-25,27-28,30-35,39,45,47-49,51,53-55H,10-18,21,26,29,36-37H2,1-9H3/b20-19+,30-22+,31-23+,34-24+,40-27+,41-28+,42-32+,43-33+,44-35+/t39?,45-,47-,48+,49-,51+/m1/s1 C16148 CPD-9916 cpd14870 MNXM2577 cis-2'-Carboxybenzalpyruvate cis-2'-Carboxybenzalpyruvate C11H6O5 218 ModelSEED -2 1 0 null 0 -140.84 1.21239 null null null O=C(C(=O)[O-])/C=C\c1ccccc1C(=O)[O-] APKXMKWCGDBYNV-WAYWQWQTSA-L 49222;58794 InChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/p-2/b6-5- C16149 cpd14871 MNXM1254 (R,S)-Nicotine (R,S)-Nicotine C10H14N2 162 ModelSEED 0 1 0 null 0 80.59 1.7132 null null null C[NH+]1CCC[CH]1c1cccnc1 SNICXCGAKADSCV-JTQLQIEISA-O HMDB01934;HMDB01001;HMDB05069;HMDB13119;HMDB13120;HMDB13135;HMDB13323;HMDB13644;HMDB13661;HMDB13666;HMDB13673;HMDB13697;HMDB14330 17688;14653;25536;44268;7562;18723;59806 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m0/s1 C00745;C16150 NICOTINE cpd14872 MNXM9779 2,6-Dihydroxy-N-methylmyosmine 2,6-Dihydroxy-N-methylmyosmine C10H12N2O2 192 ModelSEED 0 1 0 null 0 11.39 2.04331 null null null CN1CCC=C1c1ccc([nH]c1=O)O HYVACOFBTBHJLM-UHFFFAOYSA-O 80354 InChI=1S/C10H12N2O2/c1-12-6-2-3-8(12)7-4-5-9(13)11-10(7)14/h3-5H,2,6H2,1H3,(H2,11,13,14)/p+1 C16151 cpd14873 MNXM97115 Blue pigment Blue pigment C10H4N2O6 248 ModelSEED -2 1 0 null 0 -154.36 3.24563 null null null O=C1NC(=O)C(=C/C/1=C\1/[CH-]C(=O)C(=O)NC1=O)[O-] JUTQRXXDIORLET-ONEGZZNKSA-L 64998;77849;65011;80355 InChI=1S/C10H6N2O6/c13-5-1-3(7(15)11-9(5)17)4-2-6(14)10(18)12-8(4)16/h1-2,13-14H,(H,11,15,17)(H,12,16,18)/p-2/b4-3+ C16152 CPD-14081 cpd14874 MNXM1786 UDP-L-Ara4N UDP-L-Ara4N C14H22N3O15P2 534 ModelSEED -1 1 0 null 0 -689.08 2.94931 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2OC[C@@H]([C@@H]([C@H]2O)O)[NH3+])[O-])[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O GWBAKYBSWHQNMQ-IAZOVDBXSA-M 47025;58708 InChI=1S/C14H23N3O15P2/c15-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)17-2-1-7(18)16-14(17)23/h1-2,5-6,8-13,19-22H,3-4,15H2,(H,24,25)(H,26,27)(H,16,18,23)/p-1/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1 C16153 udpLa4n UDP-4-AMINO-4-DEOXY-L-ARABINOSE cpd14875 MNXM1390 UDP-L-Ara4FN UDP-L-Ara4FN C15H21N3O16P2 561 ModelSEED -2 1 0 null 0 -717.03 3.09155 null null null O=CN[C@H]1CO[C@@H]([C@@H]([C@H]1O)O)OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-] QGYFHZBDXXNYAX-RTXATJJPSA-L 47027;58709 InChI=1S/C15H23N3O16P2/c19-5-16-6-3-30-14(12(24)9(6)21)33-36(28,29)34-35(26,27)31-4-7-10(22)11(23)13(32-7)18-2-1-8(20)17-15(18)25/h1-2,5-7,9-14,21-24H,3-4H2,(H,16,19)(H,26,27)(H,28,29)(H,17,20,25)/p-2/t6-,7+,9-,10+,11+,12+,13+,14+/m0/s1 C16154 udpLa4fn UDP-L-ARA4-FORMYL-N cpd14876 MNXM1505 UDP-L-Ara4O UDP-L-Ara4O C14H18N2O16P2 532 ModelSEED -2 1 0 null 0 -717.77 2.89595 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2OCC(=O)[C@@H]([C@H]2O)O)[O-])[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O URJZIQLTPCJVMW-QNSCKLTRSA-L 47028;58710 InChI=1S/C14H20N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,6,8-13,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t6-,8+,9-,10-,11-,12-,13-/m1/s1 C16155 udpLa4o 5-BETA-L-THREO-PENTAPYRANOSYL-4-ULOSE- cpd14877 MNXM1136 Undecaprenyl phosphate alpha-L-Ara4FN Undecaprenyl phosphate alpha-L-Ara4FN C61H99NO8P 1004 ModelSEED -1 1 0 null 0 -61.54 5.76801 null null null O=CN[C@H]1CO[C@H]([C@@H]([C@H]1O)O)OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-] KDTATMYQJZYGGT-CRHUQJHVSA-M 53028;60469;58909;60394 InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-61-60(65)59(64)58(45-68-61)62-46-63/h23,25,27,29,31,33,35,37,39,41,43,46,58-61,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,62,63)(H,66,67)/p-1/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60+,61-/m0/s1 C16156 CPD0-888 cpd14878 MNXM1175 Undecaprenyl phosphate alpha-L-Ara4N Undecaprenyl phosphate alpha-L-Ara4N C60H100NO7P 977 ModelSEED 0 1 0 null 0 -33.59 5.73543 null null null C/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)[NH3+])[O-])/C)/C)/C)/C)/CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C BAFPKKRTAQMYMS-MEKAZKDWSA-N 60463;60472 InChI=1S/C60H100NO7P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-67-69(64,65)68-60-59(63)58(62)57(61)45-66-60/h23,25,27,29,31,33,35,37,39,41,43,57-60,62-63H,13-22,24,26,28,30,32,34,36,38,40,42,44-45,61H2,1-12H3,(H,64,65)/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-/m0/s1 C16157 CPD0-1189 cpd14879 MNXM53025 Exendin-2 Exendin-2 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80356 C16158 cpd14880 MNXM1884 2-Formylglutarate 2-Formylglutarate C6H6O5 158 ModelSEED -2 1 0 null 0 -188.28 0.361143 null null null O=C[CH](C(=O)[O-])CCC(=O)[O-] NMUKFRCHLYPKSR-UHFFFAOYSA-L 49075;58776 InChI=1S/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3-4H,1-2H2,(H,8,9)(H,10,11)/p-2 C16159 cpd14881 MNXM60188 Linoleoyl-ACP Linoleoyl-ACP C18H31ORS 296 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCC(=O)S* 80357 C16160 cpd14882 MNXM41472 alpha-Linolenoyl-ACP alpha-Linolenoyl-ACP C18H29ORS 294 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)S* 80358 C16161 cpd14883 MNXM994 alpha-Linolenoyl-CoA alpha-Linolenoyl-CoA C39H61N7O17P3S 1024 ModelSEED -3 1 0 null 0 -692.83 4.03686 null null null CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O OMKFKBGZHNJNEX-PQBHNYBOSA-J HMDB06290;HMDB62490 2046062 51985;74034 InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,26-28,32-34,38,49-50H,4,7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b6-5-,9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1 C16162 lnlncacoa LINOLENOYL-COA cpd14884 MNXM1450 Stearidonoyl-CoA Stearidonoyl-CoA C39H59N7O17P3S 1022 ModelSEED -3 1 0 null 0 -670.47 4.18014 null null null CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O DDHCSALWDPRVCN-USWKVXSKSA-J HMDB06519 2046052 63545;71489 InChI=1S/C39H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,14-15,26-28,32-34,38,49-50H,4,7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b6-5-,9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1 C16163 CPD-14392 cpd14885 MNXM97511 (8Z,11Z,14Z,17Z)-Icosatetraenoyl-CoA (8Z,11Z,14Z,17Z)-Icosatetraenoyl-CoA C41H63N7O17P3S 1050 ModelSEED -3 1 0 null 0 -667.23 4.2351 null null null CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O PLHICYKOPITJJT-QWOXCLFSSA-J HMDB62247 2046051 63542;74265 InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,28-30,34-36,40,51-52H,4,7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 C16164 CPD-14394 cpd14886 MNXM1449 (5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA (5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA C41H61N7O17P3S 1048 ModelSEED -3 1 0 null 0 -644.87 4.42514 null null null CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O JWZLRYCDDXHXDL-LCMHIRPZSA-J HMDB60311 2046059 63539;73862 InChI=1S/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4,7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1 C16165 CPD-14018 cpd14887 MNXM97364 (7Z,10Z,13Z,16Z,19Z)-Docosapentaenoyl-CoA (7Z,10Z,13Z,16Z,19Z)-Docosapentaenoyl-CoA C43H65N7O17P3S 1076 ModelSEED -3 1 0 null 0 -641.63 4.47709 null null null CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O NDRVWKXEWNMEEO-HVGANWHPSA-J 2046057 63541;73870 InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4,7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 C16166 CPD-14426 cpd14888 MNXM1513 (9Z,12Z,15Z,18Z,21Z)-Tetracosaheptaenoyl-CoA (9Z,12Z,15Z,18Z,21Z)-Tetracosaheptaenoyl-CoA C45H69N7O17P3S 1104 ModelSEED -3 1 0 null 0 -638.39 4.53526 null null null CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O BNAMTMVBOVNNSH-AFQBPCMKSA-J HMDB62250 63543;74083;80359 InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4,7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 C16167 CPD-17331 cpd14889 MNXM846 (6Z,9Z,12Z,15Z,18Z,21Z)-Tetracosahexaenoyl-CoA (6Z,9Z,12Z,15Z,18Z,21Z)-Tetracosahexaenoyl-CoA C45H67N7O17P3S 1102 ModelSEED -3 1 0 null 0 -616.03 4.75617 null null null CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O KRIFZIRXAAITHR-KWFBMMABSA-J HMDB62241 2046047;2046054 63540;74086 InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C16168 CPD-17385 cpd14890 MNXM91778 (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoyl-CoA (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoyl-CoA C43H63N7O17P3S 1074 ModelSEED -3 1 0 null 0 -619.27 4.7073 null null null CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O MENFZXMQSYYVRK-CRCGJGBYSA-J HMDB62235 2066765 65132;74298 InChI=1S/C43H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4,7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/m1/s1 C16169 CPD-17312 cpd14891 MNXM986 (7Z,10Z,13Z,16Z)-Docosatetraenoyl-CoA (7Z,10Z,13Z,16Z)-Docosatetraenoyl-CoA C43H67N7O17P3S 1078 ModelSEED -3 1 0 null 0 -663.99 4.29654 null null null CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O LVXQCHCSSLFKLO-KPOVBLHLSA-J HMDB62245 63544;73856 InChI=1S/C43H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4-7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 C16170 CPD-17323 cpd14892 MNXM1512 (9Z,12Z,15Z,18Z)-Tetracosatetraenoyl-CoA (9Z,12Z,15Z,18Z)-Tetracosatetraenoyl-CoA C45H71N7O17P3S 1106 ModelSEED -3 1 0 null 0 -660.75 4.36419 null null null CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O OKOXEYTYHDPTEW-GJYKHRJNSA-J HMDB62249 2046048 63548;74087 InChI=1S/C45H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4-7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 C16171 CPD-17328 cpd14893 MNXM1203 (6Z,9Z,12Z,15Z,18Z)-Tetracosapentaenoyl-CoA (6Z,9Z,12Z,15Z,18Z)-Tetracosapentaenoyl-CoA C45H69N7O17P3S 1104 ModelSEED -3 1 0 null 0 -638.39 4.53526 null null null CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O XZYNVQDKYRHKFG-QOJZHLSOSA-J HMDB62240 2046050;2046055;2046065 63546;74084 InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C16172 CPD-18491 cpd14894 MNXM9429 (4Z,7Z,10Z,13Z,16Z)-Docosapentaenoyl-CoA (4Z,7Z,10Z,13Z,16Z)-Docosapentaenoyl-CoA C43H65N7O17P3S 1076 ModelSEED -3 1 0 null 0 -641.63 4.47709 null null null CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O QKBTYZDPVNTERQ-UWVCYPHHSA-J HMDB62234 76368;76450 InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4-7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/m1/s1 C16173 CPD-17365 cpd14895 MNXM60267 Litorin Litorin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80360 C16174 cpd14896 MNXM80588 Ranatensin Ranatensin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80361 C16175 cpd14897 MNXM81523 Sarafotoxin S6b Sarafotoxin S6b null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80362 C16176 cpd14898 MNXM527431 Insulin-like peptide 5 Insulin-like peptide 5 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80363 cpd14899 MNXM6497 (11Z,14Z,17Z)-Icosatrienoyl-CoA (11Z,14Z,17Z)-Icosatrienoyl-CoA C41H65N7O17P3S 1052 ModelSEED -3 1 0 null 0 -689.59 4.10128 null null null CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O BVBYYRVLCDMZNJ-UBQHHBPXSA-J HMDB62216 74328;74606 InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,28-30,34-36,40,51-52H,4,7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b6-5-,9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 C16179 cpd14900 MNXM6496 (11Z,14Z)-Icosadienoyl-CoA (11Z,14Z)-Icosadienoyl-CoA C41H67N7O17P3S 1054 ModelSEED -3 1 0 null 0 -711.95 4.02928 null null null CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O YCKYOUVXZZJCIU-YGYQDCEASA-J HMDB62215 76410;76534 InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,28-30,34-36,40,51-52H,4-7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 C16180 CPD-12646 cpd14901 MNXM5066 beta-2,3,4,5,6-Pentachlorocyclohexanol beta-2,3,4,5,6-Pentachlorocyclohexanol C6H7Cl5O 270 ModelSEED 0 1 0 null 0 -55.78 3.56697 null null null Cl[C@@H]1[C@@H](O)[C@H](Cl)[C@H]([C@@H]([C@H]1Cl)Cl)Cl DOMHZVJNLCAZSA-CDRYSYESSA-N 80364 InChI=1S/C6H7Cl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,12H/t1-,2-,3+,4+,5-,6- C16181 cpd14902 MNXM8333 beta-2,3,5,6-Tetrachloro-1,4-cyclohexanediol beta-2,3,5,6-Tetrachloro-1,4-cyclohexanediol C6H8Cl4O2 252 ModelSEED 0 1 0 null 0 -90.92 2.83021 null null null O[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H]([C@@H]([C@H]1Cl)Cl)O HEKABVPXDRPMAT-HYDKFDCNSA-N 80365 InChI=1S/C6H8Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h1-6,11-12H/t1-,2-,3+,4+,5+,6+ C16182 cpd14903 MNXM31324 EPA ethyl ester EPA ethyl ester C22H34O2 330 ModelSEED 0 1 0 null 0 59.98 2.58968 null null null CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC SSQPWTVBQMWLSZ-AAQCHOMXSA-N HMDB39530 80366;84883 InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17- C16184 cpd14904 MNXM31241 DHA ethyl ester DHA ethyl ester C24H36O2 356 ModelSEED 0 1 0 null 0 85.58 3.04684 null null null CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC ITNKVODZACVXDS-YNUSHXQLSA-N 84945;80367 InChI=1S/C24H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h5-6,8-9,11-12,14-15,17-18,20-21H,3-4,7,10,13,16,19,22-23H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20- C16185 cpd14905 MNXM2689 ascb6p L-Ascorbate 6-phosphate C6H6O9P 254 ModelSEED -3 1 0 null 0 -407.41 1.49668 null null null O[CH]([C@H]1OC(=O)[CH](C1=O)O)COP(=O)([O-])[O-] KIENGQUGHPTFGC-JLAZNSOCSA-K 61698;61701;80368 InChI=1S/C6H9O9P/c7-2(1-14-16(11,12)13)5-3(8)4(9)6(10)15-5/h2,5,7-9H,1H2,(H2,11,12,13)/p-3/t2-,5+/m0/s1 C16186 ascb6p L-ASCORBATE-6-PHOSPHATE cpd14906 MNXM722759 DMI DMI C16H16O5 288 ModelSEED 0 1 0 null 0 -104.17 2.26929 null null null COc1ccc(c(c1)O)[C@@H]1COc2c([C@@H]1O)ccc(c2)O YZBBUYKPTHDZHF-KNVGNIICSA-N 71335;72646;72648 InChI=1S/C16H16O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,16-19H,8H2,1H3/t13-,16?/m0/s1 C16187 CPD-3441 cpd14907 MNXM5580 7-Hydroxy-2',4',5'-trimethoxyisoflavone 7-Hydroxy-2',4',5'-trimethoxyisoflavone C18H16O6 328 ModelSEED 0 1 0 null 0 -103.57 2.75133 null null null COc1cc(OC)c(cc1c1coc2c(c1=O)ccc(c2)[O-])OC IXZYJZHCXHSCDY-UHFFFAOYSA-M 80369 InChI=1S/C18H16O6/c1-21-14-8-17(23-3)16(22-2)7-12(14)13-9-24-15-6-10(19)4-5-11(15)18(13)20/h4-9,19H,1-3H3/p-1 C16188 CPD-9532 cpd14908 MNXM6985 9-Demethylmunduserone 9-Demethylmunduserone C18H16O6 328 ModelSEED 0 1 0 null 0 -119.09 3.72772 null null null COc1cc2c(cc1OC)OC[CH]1[CH]2C(=O)c2c(O1)cc(cc2)O WXQDWUQQAGHKOV-UHFFFAOYSA-N 80370 InChI=1S/C18H16O6/c1-21-14-6-11-12(7-15(14)22-2)23-8-16-17(11)18(20)10-4-3-9(19)5-13(10)24-16/h3-7,16-17,19H,8H2,1-2H3 C16189 CPD-9533 cpd14909 MNXM162795 2,7-Dihydroxy-4'-methoxyisoflavanone 2,7-Dihydroxy-4'-methoxyisoflavanone C16H14O5 286 ModelSEED 0 1 0 null 0 -99.52 2.17451 null null null COc1ccc(cc1)[CH]1[CH](O)Oc2c(C1=O)ccc(c2)O PKQQPELXMZRYJY-UHFFFAOYSA-N 62734 InChI=1S/C16H14O5/c1-20-11-5-2-9(3-6-11)14-15(18)12-7-4-10(17)8-13(12)21-16(14)19/h2-8,14,16-17,19H,1H3 C16190 cpd14910 MNXM7507 Malonyldaidzin Malonyldaidzin C24H21O12 501 ModelSEED -1 1 0 null 0 -342.32 3.01897 null null null [O-]C(=O)CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O MTXMHWSVSZKYBT-ASDZUOGYSA-M 80371 InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27)/p-1/t17-,21-,22+,23-,24-/m1/s1 C16191 CPD-3425 cpd14911 MNXM7508 Malonylgenistin Malonylgenistin C24H21O13 517 ModelSEED -1 1 0 null 0 -381.8 3.11139 null null null [O-]C(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O FRAUJUKWSKMNJY-RSEYPYQYSA-L 80372;133338 InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)13-8-34-15-6-12(5-14(26)19(15)20(13)30)36-24-23(33)22(32)21(31)16(37-24)9-35-18(29)7-17(27)28/h1-6,8,16,21-26,31-33H,7,9H2,(H,27,28)/p-2/t16-,21-,22+,23-,24-/m1/s1 C16192 CPD-3422 cpd14912 MNXM725053 1,6-Naphthalenedisulfonic acid 1,6-Naphthalenedisulfonic acid C10H6O6S2 286 ModelSEED -2 1 0 null 0 -204.074 2.59419 null null null [O-]S(=O)(=O)c1ccc2c(c1)cccc2S(=O)(=O)[O-] HEWDOWUUTBCVJP-UHFFFAOYSA-L 25472;30891 InChI=1S/C10H8O6S2/c11-17(12,13)8-4-5-9-7(6-8)2-1-3-10(9)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)/p-2 C16193 cpd14913 MNXM725054 2,6-Naphthalenedisulfonic acid 2,6-Naphthalenedisulfonic acid C10H6O6S2 286 ModelSEED -2 1 0 null 0 -204.074 2.59419 null null null [O-]S(=O)(=O)c1ccc2c(c1)ccc(c2)S(=O)(=O)[O-] FITZJYAVATZPMJ-UHFFFAOYSA-L 25475;41070;30893;41068 InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h1-6H,(H,11,12,13)(H,14,15,16)/p-2 C16194 cpd14914 MNXM7400 Glycitin Glycitin C22H22O10 446 ModelSEED 0 1 0 null 0 -251.87 3.15887 null null null OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3cc2OC)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OZBAVEKZGSOMOJ-MIUGBVLSSA-N HMDB02219 80373 InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1 C16195 cpd14915 MNXM32156 1,2-Dihydroxynaphthalene-6-sulfonate 1,2-Dihydroxynaphthalene-6-sulfonate C10H7O5S 239 ModelSEED -1 1 0 null 0 -161.302 2.33031 null null null Oc1ccc2c(c1O)ccc(c2)S(=O)(=O)[O-] BMLXRHYQPFZFNY-UHFFFAOYSA-M 18896 InChI=1S/C10H8O5S/c11-9-4-1-6-5-7(16(13,14)15)2-3-8(6)10(9)12/h1-5,11-12H,(H,13,14,15)/p-1 C16196 cpd14916 MNXM12182 Malonylglycitin Malonylglycitin C25H23O13 531 ModelSEED -1 1 0 null 0 -367.15 3.17004 null null null COc1cc2c(cc1O[C@@H]1O[C@H](COC(=O)CC(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O)occ(c2=O)c1ccc(cc1)O OWMHCYFEIJPHFB-GOZZSVHWSA-M HMDB39323 80374 InChI=1S/C25H24O13/c1-34-16-6-13-15(35-9-14(21(13)30)11-2-4-12(26)5-3-11)7-17(16)37-25-24(33)23(32)22(31)18(38-25)10-36-20(29)8-19(27)28/h2-7,9,18,22-26,31-33H,8,10H2,1H3,(H,27,28)/p-1/t18-,22-,23+,24-,25-/m1/s1 C16197 cpd14917 MNXM6565 (Z)-4-(2-Hydroxy-5-sulfonatophenyl)-2-oxo-3-butenoate (Z)-4-(2-Hydroxy-5-sulfonatophenyl)-2-oxo-3-butenoate C10H6O7S 270 ModelSEED -2 1 0 null 0 -219.422 1.47254 null null null [O-]C(=O)C(=O)/C=C\c1cc(ccc1O)S(=O)(=O)[O-] ZRICKMGOUHGYSD-IWQZZHSRSA-L 18814 InChI=1S/C10H8O7S/c11-8-4-2-7(18(15,16)17)5-6(8)1-3-9(12)10(13)14/h1-5,11H,(H,13,14)(H,15,16,17)/p-2/b3-1- C16198 cpd14918 MNXM92035 5-Sulfosalicylate 5-Sulfosalicylate C7H4O6S 216 ModelSEED -2 1 0 null 0 -214.262 1.30103 null null null [O-]C(=O)c1cc(ccc1O)S(=O)(=O)[O-] YCPXWRQRBFJBPZ-UHFFFAOYSA-L HMDB11725 68555 InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)/p-2 C16199 CPD-18306 cpd14919 MNXM12638 Phenylboronic acid Phenylboronic acid C6H7BO2 122 ModelSEED 2 1 0 null 0 10000000 10000000 null null null OB(c1ccccc1)O HXITXNWTGFUOAU-UHFFFAOYSA-N HMDB62292 44923;38271;44922 InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H C16200 CE6448 cpd14920 MNXM12427 Naphthalene-1-sulfonate Naphthalene-1-sulfonate C10H7O3S 207 ModelSEED -1 1 0 null 0 -82.3415 2.251 null null null [O-]S(=O)(=O)c1cccc2c1cccc2 PSZYNBSKGUBXEH-UHFFFAOYSA-M 25474;30895 InChI=1S/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)/p-1 C16201 CPD-10424 cpd14921 MNXM12428 Naphthalene-2-sulfonate Naphthalene-2-sulfonate C10H7O3S 207 ModelSEED -1 1 0 null 0 -82.3415 2.251 null null null [O-]S(=O)(=O)c1ccc2c(c1)cccc2 KVBGVZZKJNLNJU-UHFFFAOYSA-M 25476;44229;30894;44225 InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)/p-1 C16202 cpd14922 MNXM7185 cis-1,2-Anthracenediol cis-1,2-Anthracenediol C14H12O2 212 ModelSEED 0 1 0 null 0 -18.149 2.53103 null null null O[C@H]1C=Cc2c([C@H]1O)cc1c(c2)cccc1 UJETWGFPSGKAAS-UONOGXRCSA-N 80375 InChI=1S/C14H12O2/c15-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13)16/h1-8,13-16H/t13-,14+/m0/s1 C16203 cpd14923 MNXM4215 1,2-Anthracenediol 1,2-Anthracenediol C14H10O2 210 ModelSEED 0 1 0 null 0 -29.758 3.93639 null null null Oc1c(O)ccc2c1cc1ccccc1c2 UTCOUOISVRSLSH-UHFFFAOYSA-N 80376 InChI=1S/C14H10O2/c15-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13)16/h1-8,15-16H C16204 cpd14924 MNXM6177 Anthracene-9,10-dihydrodiol Anthracene-9,10-dihydrodiol C14H12O2 212 ModelSEED 0 1 0 null 0 -6.8 2.45419 null null null O[CH]1c2ccccc2[CH](c2c1cccc2)O WJPAOCLCEGUSMF-UHFFFAOYSA-N 80377 InChI=1S/C14H12O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8,13-16H C16205 cpd14925 MNXM6982 9,10-Anthracenediol 9,10-Anthracenediol C14H10O2 210 ModelSEED 0 1 0 null 0 -29.758 3.93639 null null null Oc1c2ccccc2c(c2c1cccc2)O PCFMUWBCZZUMRX-UHFFFAOYSA-N 80378 InChI=1S/C14H10O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8,15-16H C16206 cpd14926 MNXM10460 9,10-Anthraquinone 9,10-Anthraquinone C14H8O2 208 ModelSEED 0 1 0 null 0 0.12 2.9066 null null null O=C1c2ccccc2C(=O)c2c1cccc2 RZVHIXYEVGDQDX-UHFFFAOYSA-N 40448;37478;40439 InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H C16207 CPD-10180 cpd14927 MNXM9624 1-Methoxy-2-hydroxyanthracene 1-Methoxy-2-hydroxyanthracene C15H12O2 224 ModelSEED 0 1 0 null 0 -15.108 3.95296 null null null COc1c(O)ccc2c1cc1ccccc1c2 PXCNZFUIADLNGV-UHFFFAOYSA-N 80379 InChI=1S/C15H12O2/c1-17-15-13-9-11-5-3-2-4-10(11)8-12(13)6-7-14(15)16/h2-9,16H,1H3 C16208 cpd14928 MNXM9972 3-(2-Carboxyvinyl)naphthalene-2-carboxylic acid 3-(2-Carboxyvinyl)naphthalene-2-carboxylic acid C14H8O4 240 ModelSEED -2 1 0 null 0 -105.089 2.29011 null null null [O-]C(=O)/C=C/c1cc2ccccc2cc1C(=O)[O-] BWVRZRDHGKPOON-AATRIKPKSA-L 80380 InChI=1S/C14H10O4/c15-13(16)6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(17)18/h1-8H,(H,15,16)(H,17,18)/p-2/b6-5+ C16209 cpd14929 MNXM5536 4-(3-Hydroxy-2-naphthyl)-2-oxobut-3-enoic acid 4-(3-Hydroxy-2-naphthyl)-2-oxobut-3-enoic acid C14H9O4 241 ModelSEED -1 1 0 null 0 -87.879 2.26199 null null null [O-]C(=O)C(=O)/C=C/c1cc2ccccc2cc1O LVEQUEJWJRJCST-AATRIKPKSA-M 80381 InChI=1S/C14H10O4/c15-12(14(17)18)6-5-11-7-9-3-1-2-4-10(9)8-13(11)16/h1-8,16H,(H,17,18)/p-1/b6-5+ C16210 cpd14930 MNXM10355 6,7-Benzocoumarin 6,7-Benzocoumarin C13H8O2 196 ModelSEED 0 1 0 null 0 -17.379 2.61399 null null null O=c1ccc2c(o1)cc1c(c2)cccc1 JKOCGAMDKVAHCI-UHFFFAOYSA-N 80382 InChI=1S/C13H8O2/c14-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)15-13/h1-8H C16211 cpd14931 MNXM5521 3-Hydroxy-2-naphthoate 3-Hydroxy-2-naphthoate C11H7O3 187 ModelSEED -1 1 0 null 0 -82.719 2.15427 null null null [O-]C(=O)c1cc2ccccc2cc1O ALKYHXVLJMQRLQ-UHFFFAOYSA-M 80383 InChI=1S/C11H8O3/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6,12H,(H,13,14)/p-1 C16212 cpd14932 MNXM7583 2,3-Dihydroxynaphthalene 2,3-Dihydroxynaphthalene C10H8O2 160 ModelSEED 0 1 0 null 0 -39.569 2.14909 null null null Oc1cc2ccccc2cc1O JRNGUTKWMSBIBF-UHFFFAOYSA-N 38135 InChI=1S/C10H8O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,11-12H C16213 cpd14933 MNXM6784 3-[6-(Carboxymethylene)cyclohexa-2,4-dien-1-ylidene]-2-oxopropanate 3-[6-(Carboxymethylene)cyclohexa-2,4-dien-1-ylidene]-2-oxopropanate C11H6O5 218 ModelSEED -2 1 0 null 0 -90.88 4.80425 null null null [O-]C(=O)/C=c\1/cccc/c1=C\C(=O)C(=O)[O-] BAPSHYICOLNVCF-YMBWGVAGSA-L 80384 InChI=1S/C11H8O5/c12-9(11(15)16)5-7-3-1-2-4-8(7)6-10(13)14/h1-6H,(H,13,14)(H,15,16)/p-2/b7-5+,8-6- C16214 cpd14934 MNXM6575 1,2-Dihydrophthalic acid 1,2-Dihydrophthalic acid C8H6O4 166 ModelSEED -2 1 0 null 0 -127.5 1.33606 null null null [O-]C(=O)[CH]1C=CC=C[CH]1C(=O)[O-] OYUWHGGWLCJJNP-UHFFFAOYSA-L 80385 InChI=1S/C8H8O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-6H,(H,9,10)(H,11,12)/p-2 C16215 cpd14935 MNXM513 3ohodcoa 3-Oxostearoyl-CoA C39H65N7O18P3S 1044 ModelSEED -3 1 0 null 0 -789.93 3.98006 null null null CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O LGOGWHDPDVAUNY-LFZQUHGESA-J HMDB06498 548812 50571;71407 InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-26,28,32-34,38,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/t28-,32-,33-,34+,38-/m1/s1 C16216 3ohodcoa CPD-10260 cpd14936 MNXM1309 C18:0-3HYDROXYCOA 3-Hydroxystearoyl-CoA C39H67N7O18P3S 1046 ModelSEED -3 1 0 null 0 -797.95 3.97035 null null null CCCCCCCCCCCCCCC[CH](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O WZMAIEGYXCOYSH-FWBOWLIOSA-J HMDB12715 548836 50583;71408 InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/t27?,28-,32-,33-,34+,38-/m1/s1 C16217 CE2248 cpd14937 MNXM954 od2coa (2E)-Octadecenoyl-CoA C39H65N7O17P3S 1028 ModelSEED -3 1 0 null 0 -739.1 3.9484 null null null CCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O NBCCUIHOHUKBMK-ZDDAFBBHSA-J HMDB06529;HMDB62633 548809 50570;71412 InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b19-18+/t28-,32-,33-,34+,38-/m1/s1 C16218 od2coa CPD-10262 cpd14938 MNXM10102 3oxocdacp 3-Oxostearoyl-[acp] C29H54N2O9PRS 314 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)CC(=O)S* 80386 C16219 3-oxo-stearoyl-ACPs cpd14939 MNXM3843 3hc18acp 3-Hydroxystearoyl-[acp] C29H55N2O9PRS 316 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCC[C@H](CC(=O)S*)O 80387 cpd14940 MNXM2573 tocdeenacp (2E)-Octadecenoyl-[acp] C29H53N2O8PRS 298 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCC/C=C/C(=O)S* 80388 C16221 toctd2eACP Octadec-2-enoyl-ACPs cpd14941 MNXM5756 Formononetin 7-O-glucoside-6''-O-malonate Formononetin 7-O-glucoside-6''-O-malonate C25H23O12 515 ModelSEED -1 1 0 null 0 -327.67 3.08453 null null null COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O[C@@H]1O[C@H](COC(=O)CC(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O RDTAGQKYPGLCBK-GOZZSVHWSA-M 80389 InChI=1S/C25H24O12/c1-33-13-4-2-12(3-5-13)16-10-34-17-8-14(6-7-15(17)21(16)29)36-25-24(32)23(31)22(30)18(37-25)11-35-20(28)9-19(26)27/h2-8,10,18,22-25,30-32H,9,11H2,1H3,(H,26,27)/p-1/t18-,22-,23+,24-,25-/m1/s1 C16222 CPD-4562 cpd14942 MNXM2883 (-)-Medicocarpin (-)-Medicocarpin C22H24O9 432 ModelSEED 0 1 0 null 0 -221.09 4.35082 null null null OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@@H]2[C@H]3Oc3c2ccc(c3)OC)[C@@H]([C@H]([C@@H]1O)O)O PVEMGMOWXQUWRD-NJAOXFEXSA-N 80390 InChI=1S/C22H24O9/c1-27-10-2-4-12-14-9-28-15-7-11(3-5-13(15)21(14)30-16(12)6-10)29-22-20(26)19(25)18(24)17(8-23)31-22/h2-7,14,17-26H,8-9H2,1H3/t14-,17+,18+,19-,20+,21-,22+/m0/s1 C16223 CPD-4122 cpd14943 MNXM5351 Medicarpin 3-O-glucoside-6'-malonate Medicarpin 3-O-glucoside-6'-malonate C25H25O12 517 ModelSEED -1 1 0 null 0 -336.37 4.36257 null null null COc1ccc2c(c1)O[C@@H]1[C@H]2COc2c1ccc(c2)O[C@@H]1O[C@H](COC(=O)CC(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O BQAJKXKYTQTBDK-PCHDOLKHSA-M 80391 InChI=1S/C25H26O12/c1-32-11-2-4-13-15-9-33-16-7-12(3-5-14(16)24(15)36-17(13)6-11)35-25-23(31)22(30)21(29)18(37-25)10-34-20(28)8-19(26)27/h2-7,15,18,21-25,29-31H,8-10H2,1H3,(H,26,27)/p-1/t15-,18+,21+,22-,23+,24-,25+/m0/s1 C16224 CPD-4123 cpd14944 MNXM6486 (+)-Sophorol (+)-Sophorol C16H12O6 300 ModelSEED 0 1 0 null 0 -140.67 3.88594 null null null Oc1ccc2c(c1)OC[C@@H](C2=O)c1cc2OCOc2cc1O FAPWSAQOVOBPCP-LLVKDONJSA-N 80394 InChI=1S/C16H12O6/c17-8-1-2-9-13(3-8)20-6-11(16(9)19)10-4-14-15(5-12(10)18)22-7-21-14/h1-5,11,17-18H,6-7H2/t11-/m1/s1 C16227 cpd14945 MNXM5353 (-)-Sophorol (-)-Sophorol C16H12O6 300 ModelSEED 0 1 0 null 0 -140.67 3.88594 null null null Oc1ccc2c(c1)OC[C@H](C2=O)c1cc2OCOc2cc1O FAPWSAQOVOBPCP-NSHDSACASA-N 80395 InChI=1S/C16H12O6/c17-8-1-2-9-13(3-8)20-6-11(16(9)19)10-4-14-15(5-12(10)18)22-7-21-14/h1-5,11,17-18H,6-7H2/t11-/m0/s1 C16228 CPD-3630 cpd14946 MNXM4889 (+)-Maackiain (+)-Maackiain C16H12O5 284 ModelSEED 0 1 0 null 0 -104.12 5.43794 null null null Oc1ccc2c(c1)OC[C@H]1[C@@H]2Oc2c1cc1c(c2)OCO1 HUKSJTUUSUGIDC-BDJLRTHQSA-N 73030 InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m1/s1 C16229 CPD-4462 cpd14947 MNXM97173 (+)-6a-Hydroxymaackiain (+)-6a-Hydroxymaackiain C16H12O6 300 ModelSEED 0 1 0 null 0 -152.11 6.08105 null null null Oc1ccc2c(c1)OC[C@]1([C@@H]2Oc2c1cc1c(c2)OCO1)O GLMPLZUBQDAZEN-CVEARBPZSA-N 43129 InChI=1S/C16H12O6/c17-8-1-2-9-11(3-8)19-6-16(18)10-4-13-14(21-7-20-13)5-12(10)22-15(9)16/h1-5,15,17-18H,6-7H2/t15-,16+/m1/s1 C16230 CPD-3942 cpd14948 MNXM5350 (-)-Maackiain-3-O-glucosyl-6''-O-malonate (-)-Maackiain-3-O-glucosyl-6''-O-malonate C25H23O13 531 ModelSEED -1 1 0 null 0 -377.88 6.21086 null null null [O-]C(=O)CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@@H]2[C@H]3Oc3c2cc2c(c3)OCO2)[C@@H]([C@H]([C@@H]1O)O)O ZHXRWFOBROFZAC-LVYGOKBNSA-M 80396 InChI=1S/C25H24O13/c26-19(27)6-20(28)33-8-18-21(29)22(30)23(31)25(38-18)36-10-1-2-11-14(3-10)32-7-13-12-4-16-17(35-9-34-16)5-15(12)37-24(11)13/h1-5,13,18,21-25,29-31H,6-9H2,(H,26,27)/p-1/t13-,18+,21+,22-,23+,24-,25+/m0/s1 C16231 CPD-4223 cpd14949 MNXM5563 6,7,4'-Trihydroxyflavanone 6,7,4'-Trihydroxyflavanone C15H11O5 271 ModelSEED -1 1 0 null 0 -105.11 2.4015 null null null Oc1ccc(cc1)[CH]1CC(=O)c2c(O1)cc(c(c2)O)O UABMFOBSIHSWFQ-UHFFFAOYSA-N 78026 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)14-6-11(17)10-5-12(18)13(19)7-15(10)20-14/h1-5,7,14,16,18-19H,6H2 C16232 CPD-6996 cpd14950 MNXM5445 2,6,7,4'-Tetrahydroxyisoflavanone 2,6,7,4'-Tetrahydroxyisoflavanone C15H11O6 287 ModelSEED -1 1 0 null 0 -144.95 2.43424 null null null Oc1ccc(cc1)[CH]1[CH](O)Oc2c(C1=O)cc(c(c2)O)O CHAPEFQUHPSDAL-UHFFFAOYSA-N 80397 InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)13-14(19)9-5-10(17)11(18)6-12(9)21-15(13)20/h1-6,13,15-18,20H C16233 CPD-6997 cpd14951 MNXM8070 o-Nitrobenzoate o-Nitrobenzoate C7H4NO4 166 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=N(=O)c1ccccc1C(=O)[O-] SLAMLWHELXOEJZ-UHFFFAOYSA-M 25619;25620 InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)/p-1 C16234 CPD-9168 cpd14952 MNXM3814 o-Hydroxylaminobenzoate o-Hydroxylaminobenzoate C7H6NO3 152 ModelSEED -1 1 0 null 0 -82.03 1.03224 null null null ONc1ccccc1C(=O)[O-] JKRIWPXSEMPTNP-UHFFFAOYSA-M 25618 InChI=1S/C7H7NO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4,8,11H,(H,9,10)/p-1 C16235 CPD-9169 cpd14953 MNXM4090 Protein N6-(octanoyl)lysine Protein N6-(octanoyl)lysine C8H16NOR 143 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC(=O)N* 80398 C16236 cpd14954 MNXM96070 Protein N6-(lipoyl)lysine Protein N6-(lipoyl)lysine C8H14NORS2 205 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)CCCC[CH]1CCSS1 80399 C16237 Lipoyl-Protein-N6-lipoyllysine cpd14955 MNXM2392 Lipoyl-AMP Lipoyl-AMP C18H25N5O8PS2 534 ModelSEED -1 1 0 null 0 -268.03 3.4945 null null null O=C(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])CCCC[CH]1SSCC1 QWEGOCJRZOKSOE-ADUAKINBSA-M HMDB59635 55451;58923;83091;83864 InChI=1S/C18H26N5O8PS2/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)4-2-1-3-10-5-6-33-34-10/h8-11,14-15,18,25-26H,1-7H2,(H,27,28)(H2,19,20,21)/p-1/t10-,11-,14-,15-,18-/m1/s1 C16238 CE5656;lipoamp LIPOYL-AMP cpd14956 MNXM19093 LIPOYL-ACP Lipoyl-ACP C8H13ORS3 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)CCCC[CH]1CCSS1 80400 C16239 Lipoyl-ACPs cpd14957 MNXM91491 Apoprotein Apoprotein H3NR 18 ModelSEED 1 1 0 null 0 10000000 10000000 null null null *[NH3+] 13850;16139;13845;2776 C03688;C16240 apo-ACP cpd14958 MNXM1484 (R)-Lipoic acid (R)-Lipoic acid C8H13O2S2 205 ModelSEED -1 1 0 null 0 -63.98 1.55567 null null null [O-]C(=O)CCCC[C@H]1SSCC1 AGBQKNBQESQNJD-SSDOTTSWSA-M HMDB01451;HMDB14312 16494;146958;25058;6492;30313;14519;25056;30314;43796;30315;43790;83088 InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/p-1/t7-/m1/s1 C00725;C16241 lipoate;lipt LIPOIC-ACID cpd14960 MNXM47439 Cobalt-precorrin 5B Cobalt-precorrin 5B C43H42CoN4O16 929 ModelSEED -8 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCC1=C(CC(=O)[O-])[C@]2(N3C1=CC1=NC(=C4N([Co]3)C(=CC3=NC(=C(CCC(=O)[O-])[C@]3(C)CC(=O)[O-])C2)[C@H]([C@]4(C)CC(=O)[O-])CCC(=O)[O-])[C@@H]([C@@]1(C)CCC(=O)[O-])CC(=O)[O-])C XHLLHKIBBMZXKO-NXQAVURYSA-D 52489;60063 InChI=1S/C43H52N4O16.Co/c1-40(12-11-33(54)55)24(14-35(58)59)38-39-42(3,19-37(62)63)21(6-9-31(50)51)26(45-39)16-29-41(2,18-36(60)61)22(7-10-32(52)53)27(44-29)17-43(4)23(13-34(56)57)20(5-8-30(48)49)25(47-43)15-28(40)46-38;/h15-16,21,24H,5-14,17-19H2,1-4H3,(H10,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-10/b39-38-;/t21-,24+,40-,41+,42+,43+;/m1./s1 C16243 codscl5b CPD-9047 cpd14961 MNXM47444 Cobalt-precorrin 7 Cobalt-precorrin 7 C44H50CoN4O14 961 ModelSEED -6 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H]1/C/2=C/C3=[NH+]C(=C([C@]3(C)CC(=O)[O-])CCC(=O)[O-])C[C@]3(C)N=C([CH](C4=N[C@@H]([C@@]([C@@]1(C)CC(=O)[O-])(N2[Co])C)[C@H](CC(=O)[O-])[C@@]4(C)CCC(=O)[O-])C)C(=C3C)CCC(=O)[O-] GPKQHTAVLDBECX-HDPLZVLRSA-F 52490;70791 InChI=1S/C44H58N4O14.Co/c1-21-37-23(8-11-30(49)50)22(2)43(6,48-37)18-28-24(9-12-31(51)52)41(4,19-35(59)60)29(45-28)17-27-25(10-13-32(53)54)42(5,20-36(61)62)44(7,47-27)39-26(16-34(57)58)40(3,38(21)46-39)15-14-33(55)56;/h17,21,25-26,39H,8-16,18-20H2,1-7H3,(H8,45,47,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-8/t21?,25-,26+,39-,40-,41+,42+,43+,44+;/m1./s1 C16244 codscl7 CPD-9048 cpd14962 MNXM36095 3,5-Dibromo-4-hydroxybenzamide 3,5-Dibromo-4-hydroxybenzamide C7H4Br2NO2 294 ModelSEED -1 1 0 null 0 -32.35 3.03176 null null null NC(=O)c1cc(Br)c(c(c1)Br)[O-] GJLXTZOZEHWWTD-UHFFFAOYSA-M 19896 InChI=1S/C7H5Br2NO2/c8-4-1-3(7(10)12)2-5(9)6(4)11/h1-2,11H,(H2,10,12)/p-1 C16246 cpd14963 MNXM6686 2,6-Dibromophenol 2,6-Dibromophenol C6H3Br2O 251 ModelSEED -1 1 0 null 0 7.84 2.87853 null null null Brc1cccc(c1[O-])Br SSIZLKDLDKIHEV-UHFFFAOYSA-M HMDB32080 19391 InChI=1S/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H/p-1 C16247 cpd14964 MNXM5446 2,6-Dibromohydroquinone 2,6-Dibromohydroquinone C6H4Br2O2 268 ModelSEED 0 1 0 null 0 -40.34 2.83938 null null null Oc1cc(Br)c(c(c1)Br)O IELUPRVYGHTVHQ-UHFFFAOYSA-M 19390 InChI=1S/C6H4Br2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H/p-1 C16248 cpd14965 MNXM6695 2-Bromomaleylacetate 2-Bromomaleylacetate C6H3BrO5 235 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC(=O)/C=C(\C(=O)[O-])/Br BUEHDPHFFMWTBP-DAFODLJHSA-L 19480 InChI=1S/C6H5BrO5/c7-4(6(11)12)1-3(8)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)/p-2/b4-1+ C16249 cpd14966 MNXM62590 MTIC MTIC C5H8N6O 168 ModelSEED 0 1 0 null 0 37.1 6.47111 null null null CN/N=N/c1nc[nH]c1C(=O)N PYRVBPGVQLQHPE-UHFFFAOYSA-M 72568 InChI=1S/C5H8N6O/c1-7-11-10-5-3(4(6)12)8-2-9-5/h2H,1H3,(H4,6,7,8,9,10,11,12)/p-1 C16250 cpd14967 MNXM2482 3-epi-6-Deoxocathasterone 3-epi-6-Deoxocathasterone C28H50O2 418 ModelSEED 0 1 0 null 0 -42.04 7.24119 null null null O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([CH]1CC[C@@H]2[C@@H]([C@H](C[C@H](C(C)C)C)O)C)C)C ZHZKWZJLUNXOSN-LOCIZFEWSA-N 59410 InChI=1S/C28H50O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-26,29-30H,7-16H2,1-6H3/t18-,19+,20+,21-,22+,23-,24+,25+,26+,27+,28-/m1/s1 C16251 CPD-12493 cpd14968 MNXM6508 (22R,23R)-22,23-Dihydroxycampesterol (22R,23R)-22,23-Dihydroxycampesterol C28H46O3 430 ModelSEED 0 1 0 null 0 -55.69 6.94517 null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([CH]3CC[C@@H]2[C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)C)C1)C UJGZOSZMMQGHPD-SBFVNBAVSA-N 80401 InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h7,16-18,20-26,29-31H,8-15H2,1-6H3/t17-,18-,20-,21-,22+,23?,24-,25+,26+,27-,28+/m0/s1 C16252 CPD-12495 cpd14969 MNXM5365 (22R,23R)-22,23-Dihydroxy-campest-4-en-3-one (22R,23R)-22,23-Dihydroxy-campest-4-en-3-one C28H48O3 432 ModelSEED 0 1 0 null 0 -60.7 6.95068 null null null O[C@H]([C@H]([C@H]1CC[CH]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)[C@@H]([C@H](C(C)C)C)O PCLHVGYGQYOJEF-DELKORAPSA-N 80402 InChI=1S/C28H46O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h15-18,21-26,30-31H,7-14H2,1-6H3/t17-,18-,21-,22+,23?,24-,25+,26+,27-,28+/m0/s1 C16253 CPD-12496 cpd14972 MNXM987 (E)-Cinnamoyl-CoA (E)-Cinnamoyl-CoA C30H39N7O17P3S 894 ModelSEED -3 1 0 null 0 -731.35 3.67452 null null null null JVNVHNHITFVWIX-KZKUDURGSA-J 10956;15463;13995;3712;57252;57324 InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/b9-8+/t19-,23-,24-,25+,29-/m1/s1 C00540;C16256 CINNAMOYL-COA;Cinnamoyl-CoAs cpd14973 MNXM3766 (R)-Phenyllactyl-CoA (R)-Phenyllactyl-CoA C30H41N7O18P3S 912 ModelSEED -3 1 0 null 0 -785.38 3.64479 null null null O=C(NCCSC(=O)[C@@H](Cc1ccccc1)O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O FKMUDVUPQINOSF-NHZRKUKBSA-J 11010;57254 InChI=1S/C30H44N7O18P3S/c1-30(2,24(41)27(42)33-9-8-20(39)32-10-11-59-29(43)18(38)12-17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-23(54-56(44,45)46)22(40)28(53-19)37-16-36-21-25(31)34-15-35-26(21)37/h3-7,15-16,18-19,22-24,28,38,40-41H,8-14H2,1-2H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t18-,19-,22-,23-,24+,28-/m1/s1 C16257 CPD-5922 cpd14974 MNXM4403 Petromyzonol Petromyzonol C24H42O4 394 ModelSEED 0 1 0 null 0 -122.77 7.11496 null null null OCCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@@H]2[C@]1(C)CC[C@H](C2)O)C BMSROUVLRAQRBY-JLIFGLSWSA-N 50108 InChI=1S/C24H42O4/c1-14(5-4-10-25)17-6-7-18-22-19(13-21(28)24(17,18)3)23(2)9-8-16(26)11-15(23)12-20(22)27/h14-22,25-28H,4-13H2,1-3H3/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1 C16258 CPD-7261 cpd14975 MNXM4349 Petromyzonol 24-sulfate Petromyzonol 24-sulfate C24H41O7S 473 ModelSEED -1 1 0 null 0 -237.27 7.14134 null null null O[C@@H]1CC[C@]2([C@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCCOS(=O)(=O)[O-])C)C)O)C BKZKSSHAWFCVDU-JLIFGLSWSA-M 50109;58809 InChI=1S/C24H42O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-22,25-27H,4-13H2,1-3H3,(H,28,29,30)/p-1/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1 C16259 CPD-7262 cpd14976 MNXM3876 Scymnol Scymnol C27H48O6 468 ModelSEED 0 1 0 null 0 -193.99 7.15412 null null null OCC([C@@H](CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C)O)CO DIPHJTHZUWDJIK-JPLAUYQNSA-N 50106 InChI=1S/C27H48O6/c1-15(4-7-22(31)16(13-28)14-29)19-5-6-20-25-21(12-24(33)27(19,20)3)26(2)9-8-18(30)10-17(26)11-23(25)32/h15-25,28-33H,4-14H2,1-3H3/t15-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26+,27-/m1/s1 C16260 5-BETA-SCYMNOL cpd14977 MNXM3514 5beta-Scymnol sulfate 5beta-Scymnol sulfate C27H47O9S 547 ModelSEED -1 1 0 null 0 -308.49 7.17594 null null null OC[CH]([C@@H](CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C)O)COS(=O)(=O)[O-] JKUSPYUETNXNRO-JWBDLDPOSA-M 50107;58808 InChI=1S/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/p-1/t15-,16?,17+,18-,19-,20+,21?,22-,23-,24+,25+,26+,27-/m1/s1 C16261 5-BETA-SCYMNOL-SULFATE cpd14978 MNXM5400 1-Hydro-1,1a-dihydroxy-9-fluorenone 1-Hydro-1,1a-dihydroxy-9-fluorenone C13H10O3 214 ModelSEED 0 1 0 null 0 -48 3.67411 null null null O[C@@H]1C=CC=C2[C@@]1(O)C(=O)c1c2cccc1 CZWUUOGKBHOBEC-YPMHNXCESA-N 80405 InChI=1S/C13H10O3/c14-11-7-3-6-10-8-4-1-2-5-9(8)12(15)13(10,11)16/h1-7,11,14,16H/t11-,13+/m1/s1 C16262 cpd14979 MNXM5509 2,3-Dihydroxy-2'-carboxybiphenyl 2,3-Dihydroxy-2'-carboxybiphenyl C13H9O4 229 ModelSEED -1 1 0 null 0 -98.39 1.88963 null null null [O-]C(=O)c1ccccc1c1cccc(c1O)O ZEPICJFODWLEJX-UHFFFAOYSA-M 80406 InChI=1S/C13H10O4/c14-11-7-3-6-9(12(11)15)8-4-1-2-5-10(8)13(16)17/h1-7,14-15H,(H,16,17)/p-1 C16263 3-2-CARBOXYPHENYLCATECHOL cpd14980 MNXM114342 2-Hydroxy-6-oxo-6-(2-carboxyphenyl)-hexa-2,4-dienoate 2-Hydroxy-6-oxo-6-(2-carboxyphenyl)-hexa-2,4-dienoate C13H8O6 260 ModelSEED -2 1 0 null 0 -159.4 1.60982 null null null O=C(C(=O)[O-])C/C=C\C(=O)c1ccccc1C(=O)[O-] LROHOEZLJWAKQY-TZFLZTJBSA-L 80407 InChI=1S/C13H10O6/c14-10(6-3-7-11(15)13(18)19)8-4-1-2-5-9(8)12(16)17/h1-7,15H,(H,16,17)(H,18,19)/p-2/b6-3-,11-7+ C16264 cpd14981 MNXM63542 N-Acetylgalactosamine 4-sulfate N-Acetylgalactosamine 4-sulfate C8H14NO9S 300 ModelSEED -1 1 0 null 0 -327.13 1.74597 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@H]1OS(=O)(=O)[O-])O)NC(=O)C WHCJUIFHMJFEFZ-IYWGXSQHSA-M 80408 InChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/p-1/t4-,5-,6-,7+,8?/m1/s1 C16265 cpd14982 MNXM9990 3-Chloro-2-hydroxymuconic semialdehyde 3-Chloro-2-hydroxymuconic semialdehyde C6H4ClO4 175 ModelSEED -1 1 0 null 0 -113.3 1.22243 null null null O=CC/C=C(/C(=O)C(=O)[O-])\Cl JLQFJRRWDWBGRV-OIFXTYEKSA-M 80409 InChI=1S/C6H5ClO4/c7-4(2-1-3-8)5(9)6(10)11/h1-3,9H,(H,10,11)/p-1/b2-1-,5-4- C16266 cpd14983 MNXM11232 Cyclopropanecarboxylate Cyclopropanecarboxylate C4H5O2 85 ModelSEED -1 1 0 null 0 -57.5 1.65427 null null null [O-]C(=O)C1CC1 YMGUBTXCNDTFJI-UHFFFAOYSA-M 23500;36128 InChI=1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)/p-1 C16267 cpd14984 MNXM7230 Cyclopropanecarboxyl-CoA Cyclopropanecarboxyl-CoA C25H37N7O17P3S 832 ModelSEED -3 1 0 null 0 -756.58 3.94083 null null null O=C(NCCSC(=O)C1CC1)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O NCSHVCWGZZSPQT-NNYIDDMCSA-J 80410 InChI=1S/C25H40N7O17P3S/c1-25(2,19(35)22(36)28-6-5-15(33)27-7-8-53-24(37)13-3-4-13)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,3-10H2,1-2H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,17-,18-,19?,23-/m1/s1 C16268 cpd14985 MNXM1296 epi-Isozizaene epi-Isozizaene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H]1CCC2=C(C([C@H]3C[C@]12CC3)(C)C)C CYLSPJUZBPWJGC-ITDIGPHOSA-N 51458 InChI=1S/C15H24/c1-10-5-6-13-11(2)14(3,4)12-7-8-15(10,13)9-12/h10,12H,5-9H2,1-4H3/t10-,12-,15+/m0/s1 C16269 CPD-9959 cpd14986 MNXM7744 Rhodopinal Rhodopinal C40H56O2 568 ModelSEED 0 1 0 null 0 188.22 6.59029 null null null O=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C=C/C=C(/C=C/C=C(/CCCC(O)(C)C)\C)\C GOJQFVQXKNNAAY-XQHLYSSHSA-N 80411 InChI=1S/C40H56O2/c1-33(2)18-12-20-35(4)22-14-24-36(5)23-13-21-34(3)19-10-11-29-39(32-41)30-16-27-37(6)25-15-26-38(7)28-17-31-40(8,9)42/h10-11,13-16,18-19,21-27,29-30,32,42H,12,17,20,28,31H2,1-9H3/b11-10+,21-13+,24-14+,25-15+,30-16+,34-19+,35-22+,36-23+,37-27+,38-26+,39-29+ C16270 cpd14987 MNXM12889 Rhodopinal glucoside Rhodopinal glucoside C46H66O7 730 ModelSEED 0 1 0 null 0 29.74 6.77505 null null null O=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C=C/C=C(/C=C/C=C(/CCCC(O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)(C)C)\C)\C KKQLCQBTEUVHBX-NLSFUMMDSA-N 45365 InChI=1S/C46H66O7/c1-34(2)18-12-20-36(4)22-14-25-38(6)27-16-30-40(32-47)29-11-10-19-35(3)21-13-23-37(5)24-15-26-39(7)28-17-31-46(8,9)53-45-44(51)43(50)42(49)41(33-48)52-45/h10-16,18-27,29-30,41-45,47-51H,17,28,31-33H2,1-9H3/b11-10+,20-12+,21-13+,24-15+,25-14+,30-16+,35-19+,36-22+,37-23+,38-27+,39-26+,40-29-/t41-,42-,43+,44-,45+/m1/s1 C16271 cpd14988 MNXM5523 3-Hydroxy-5-oxohexanoate 3-Hydroxy-5-oxohexanoate C6H9O4 145 ModelSEED -1 1 0 null 0 -148.33 0.355981 null null null [O-]C(=O)C[CH](CC(=O)C)O APWDZEIBFNZVND-UHFFFAOYSA-M 20051;37032 InChI=1S/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h5,8H,2-3H2,1H3,(H,9,10)/p-1 C16272 CPD-19 cpd14989 MNXM5524 3-Hydroxy-5-oxohexanoyl-CoA 3-Hydroxy-5-oxohexanoyl-CoA C27H41N7O19P3S 892 ModelSEED -3 1 0 null 0 -847.41 3.61722 null null null O[CH](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)CC(=O)C LTOOEXBCTAXFSU-SNIDVWGTSA-J 20052 InChI=1S/C27H44N7O19P3S/c1-14(35)8-15(36)9-18(38)57-7-6-29-17(37)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-16-21(52-54(42,43)44)20(39)26(51-16)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15-16,20-22,26,36,39-40H,4-11H2,1-3H3,(H,29,37)(H,30,41)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-4/t15?,16-,20-,21-,22+,26-/m1/s1 C16273 CPD-20 cpd14990 MNXM65876 (2S,2'S)-Oscillol (2S,2'S)-Oscillol C40H56O4 600 ModelSEED 0 1 0 null 0 114.26 7.49572 null null null O[C@H](C(O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/[C@@H](C(O)(C)C)O)\C)\C)\C)/C)/C)/C FREWEFHGNSZGSU-WICQBGSZSA-N 80412 InChI=1S/C40H56O4/c1-31(19-13-21-33(3)23-15-25-35(5)27-29-37(41)39(7,8)43)17-11-12-18-32(2)20-14-22-34(4)24-16-26-36(6)28-30-38(42)40(9,10)44/h11-30,37-38,41-44H,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,29-27+,30-28+,31-17+,32-18+,33-21+,34-22+,35-25+,36-26+/t37-,38-/m0/s1 C16274 cpd14991 MNXM9408 (2S,2'S)-Oscillol 2,2'-di(alpha-L-fucoside) (2S,2'S)-Oscillol 2,2'-di(alpha-L-fucoside) C52H76O12 892 ModelSEED 0 1 0 null 0 -130.24 8.12752 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\[C@@H](C(O)(C)C)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/[C@@H](C(O)(C)C)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)\C)\C ZYYNEJWFGGVJQZ-ASFDWNNCSA-N 80413 InChI=1S/C52H76O12/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-41(51(9,10)59)63-49-47(57)45(55)43(53)39(7)61-49)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-42(52(11,12)60)64-50-48(58)46(56)44(54)40(8)62-50/h13-32,39-50,53-60H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+/t39-,40-,41-,42-,43+,44+,45+,46+,47-,48-,49-,50-/m0/s1 C16275 cpd14992 MNXM7341 epsilon-Carotene epsilon-Carotene C40H56 536 ModelSEED 0 1 0 null 0 247.68 5.46539 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[CH]1C(=CCCC1(C)C)C)/C)/C)/C=C/C=C(/C=C/[CH]1C(=CCCC1(C)C)C)\C QABFXOMOOYWZLZ-JLTXGRSLSA-N 32549 InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-28,37-38H,15-16,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ C16276 ecaro CPD-7414 cpd14993 MNXM5915 R.g.-Keto I R.g.-Keto I C41H58O2 582 ModelSEED 0 1 0 null 0 199.6 6.63279 null null null COC(CCC(=O)/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)(C)C KAWQESUNKWSPBA-NMWBISKFSA-N 80414 InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-27-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-28-38(7)29-18-30-39(8)40(42)31-32-41(9,10)43-11/h12-13,15-21,23-30H,14,22,31-32H2,1-11H3/b13-12+,23-15+,24-16+,27-17+,29-18+,34-20+,35-21+,36-25+,37-26+,38-28+,39-30+ C16277 cpd14994 MNXM12850 R.g.-Keto III R.g.-Keto III C42H60O4 628 ModelSEED 0 1 0 null 0 121.42 6.43057 null null null COC(CCC(=O)/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C(=O)CCC(OC)(C)C)\C)\C)\C)/C)/C)/C)(C)C YYCQFETXOGJFMD-IDPZBRFSSA-N 80415 InChI=1S/C42H60O4/c1-33(21-15-23-35(3)25-17-27-37(5)39(43)29-31-41(7,8)45-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)40(44)30-32-42(9,10)46-12/h13-28H,29-32H2,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C16278 cpd14995 MNXM7804 Thiothece-474 Thiothece-474 C41H58O2 582 ModelSEED 0 1 0 null 0 179.47 6.13818 null null null COC(CCC(=O)/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C)/C)(C)C VOXGPKABGLVWPB-XBIRMVLJSA-N 80416 InChI=1S/C41H58O2/c1-32(20-14-22-34(3)24-16-25-37(6)39(42)29-31-41(9,10)43-11)18-12-13-19-33(2)21-15-23-35(4)27-28-38-36(5)26-17-30-40(38,7)8/h12-16,18-25,27-28H,17,26,29-31H2,1-11H3/b13-12+,20-14+,21-15+,24-16+,28-27+,32-18+,33-19+,34-22+,35-23+,37-25+ C16279 CPD-17302 cpd14996 MNXM12514 Okenone Okenone C41H58O2 582 ModelSEED 0 1 0 null 0 177.22 6.09306 null null null COC(CCC(=O)/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/c1ccc(c(c1C)C)C)\C)\C)/C)/C)/C)(C)C FSQZIFSGNDUYRQ-TYKRLFMMSA-N 80417 InChI=1S/C41H54O2/c1-31(19-14-21-33(3)23-16-24-36(6)40(42)29-30-41(9,10)43-11)17-12-13-18-32(2)20-15-22-34(4)25-27-39-28-26-35(5)37(7)38(39)8/h12-28H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,23-16+,27-25+,31-17+,32-18+,33-21+,34-22+,36-24+ C16280 CPD-17304 cpd14997 MNXM13031 Thiobenzamide Thiobenzamide C7H7NS 137 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NC(=S)c1ccccc1 QIOZLISABUUKJY-UHFFFAOYSA-N 80418 InChI=1S/C7H7NS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) C16281 cpd14998 MNXM7145 Caloxanthin Caloxanthin C40H56O3 584 ModelSEED 0 1 0 null 0 118 6.0515 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[C@H]([C@@H](C1(C)C)O)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C PKHJWTKRKQNNJE-RJLXQHJHSA-N 80419 InChI=1S/C40H56O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)27-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)26-37(42)38(43)40(36,9)10/h11-24,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37-,38+/m1/s1 C16282 CPD-15032 cpd14999 MNXM7801 Thiobenzamide S-oxide Thiobenzamide S-oxide C7H7NOS 153 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=[S]C(=N)c1ccccc1 GZEKDPVRFJUKQC-UHFFFAOYSA-N 80420 InChI=1S/C7H7NOS/c8-7(10-9)6-4-2-1-3-5-6/h1-5H,8H2 C16283 cpd15000 MNXM12485 Nostoxanthin Nostoxanthin C40H56O4 600 ModelSEED 0 1 0 null 0 78.16 6.06246 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[C@H]([C@@H](C1(C)C)O)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C[C@H]([C@@H](C1(C)C)O)O)\C JVPASJUYZJKFHY-HWFHZMFDSA-N 80421 InChI=1S/C40H56O4/c1-27(17-13-19-29(3)21-23-33-31(5)25-35(41)37(43)39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)26-36(42)38(44)40(34,9)10/h11-24,35-38,41-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37+,38+/m1/s1 C16284 CPD-15033 cpd15001 MNXM7800 Thiobenzamide S,S-dioxide Thiobenzamide S,S-dioxide C7H7NO2S 169 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH2+]=C(c1ccccc1)S(=O)[O-] ORSHHVSNTCGXQZ-UHFFFAOYSA-N 80422 InChI=1S/C7H7NO2S/c8-7(11(9)10)6-4-2-1-3-5-6/h1-5,8H,(H,9,10) C16285 cpd15002 MNXM2444 Geosmin Geosmin C12H22O 182 ModelSEED 0 1 0 null 0 -29.48 6.31055 null null null C[C@H]1CCC[C@@]2([C@]1(O)CCCC2)C JLPUXFOGCDVKGO-TUAOUCFPSA-N HMDB36461 46702;46703 InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m0/s1 C16286 CPD-10158 cpd15003 MNXM48622 D-Thevetose D-Thevetose C7H14O5 178 ModelSEED 0 1 0 null 0 -167.4 1.52868 null null null CO[C@H]1[C@H](O)[C@@H](C)O[CH]([C@@H]1O)O OEKPKBBXXDGXNB-QTSLKERKSA-N 80423 InChI=1S/C7H14O5/c1-3-4(8)6(11-2)5(9)7(10)12-3/h3-10H,1-2H3/t3-,4-,5-,6+,7?/m1/s1 C16287 cpd15004 MNXM12594 Pelargonidin 3-O-3'',6''-O-dimalonylglucoside Pelargonidin 3-O-3'',6''-O-dimalonylglucoside C27H21O16 601 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)COC(=O)CC(=O)[O-])Oc1cc2c(oc1c1ccc(cc1)O)cc(cc2=O)O FYXSNZOHHSEKPD-MQWSOPDOSA-L 80424 InChI=1S/C27H24O16/c28-12-3-1-11(2-4-12)25-17(7-14-15(30)5-13(29)6-16(14)40-25)41-27-24(38)26(43-22(36)9-20(33)34)23(37)18(42-27)10-39-21(35)8-19(31)32/h1-7,18,23-24,26-27,37-38H,8-10H2,(H4-,28,29,30,31,32,33,34)/p-2/t18-,23-,24-,26+,27-/m1/s1 C16288 CPD-16544 cpd15005 MNXM47955 Cyanidin 3-O-3'',6''-O-dimalonylglucoside Cyanidin 3-O-3'',6''-O-dimalonylglucoside C27H21O17 617 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)COC(=O)CC(=O)[O-])Oc1cc2c(=O)cc(cc2oc1c1ccc(c(c1)O)O)O CXGHPQSURHQOBH-MQWSOPDOSA-K HMDB30096 80425 InChI=1S/C27H24O17/c28-11-4-14(30)12-6-17(25(41-16(12)5-11)10-1-2-13(29)15(31)3-10)42-27-24(39)26(44-22(37)8-20(34)35)23(38)18(43-27)9-40-21(36)7-19(32)33/h1-6,18,23-24,26-27,38-39H,7-9H2,(H5-,28,29,30,31,32,33,34,35)/p-3/t18-,23-,24-,26+,27-/m1/s1 C16289 CPD-7700 cpd15006 MNXM11325 Delphinidin 3-O-3'',6''-O-dimalonylglucoside Delphinidin 3-O-3'',6''-O-dimalonylglucoside C27H20O18 632 ModelSEED -4 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)COC(=O)CC(=O)[O-])Oc1cc2c([O-])cc(=[O+])cc2oc1c1cc(O)c(c(c1)O)O VXCZGIIAIJXTMN-WETICWMGSA-K 80426 InChI=1S/C27H24O18/c28-10-3-12(29)11-5-16(25(42-15(11)4-10)9-1-13(30)22(38)14(31)2-9)43-27-24(40)26(45-21(37)7-19(34)35)23(39)17(44-27)8-41-20(36)6-18(32)33/h1-5,17,23-24,26-27,39-40H,6-8H2,(H6-,28,29,30,31,32,33,34,35,38)/p-3/t17-,23-,24-,26+,27-/m1/s1 C16290 CPD-16543 cpd15007 MNXM10398 7,8-Dihydro-beta-carotene 7,8-Dihydro-beta-carotene C40H58 538 ModelSEED 0 1 0 null 0 228.48 5.39617 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/CCC1=C(C)CCCC1(C)C)\C ZWHNFQQCBBBUHX-RQJQFHIYSA-N 80427 InChI=1S/C40H58/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25,27H,15-16,23-24,26,28-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,31-17+,32-18+,33-21+,34-22+ C16291 cpd15008 MNXM47944 Cyanidin-3-(p-coumaroyl)-rutinoside-5-glucoside Cyanidin-3-(p-coumaroyl)-rutinoside-5-glucoside C42H45O22 901 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc(=O)cc3c2cc(O[C@@H]2O[C@H](CO[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)OC(=O)/C=C/c4ccc(cc4)O)[C@H]([C@@H]([C@H]2O)O)O)c(o3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O XSOXQXPLSCSJPY-DHHQULHESA-N 80428 InChI=1S/C42H46O22/c1-16-38(64-29(48)9-4-17-2-6-19(44)7-3-17)34(53)37(56)40(58-16)57-15-28-31(50)33(52)36(55)42(63-28)61-26-13-21-24(59-39(26)18-5-8-22(46)23(47)10-18)11-20(45)12-25(21)60-41-35(54)32(51)30(49)27(14-43)62-41/h2-13,16,27-28,30-38,40-43,49-56H,14-15H2,1H3,(H3-,44,45,46,47,48)/t16-,27+,28+,30+,31+,32-,33-,34-,35+,36+,37+,38-,40+,41+,42+/m0/s1 C16292 cpd15009 MNXM12605 Peonidin-3-(p-coumaroyl)-rutinoside-5-glucoside Peonidin-3-(p-coumaroyl)-rutinoside-5-glucoside C43H47O22 915 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc(=O)cc3c2cc(O[C@@H]2O[C@H](CO[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)OC(=O)/C=C/c4ccc(cc4)O)[C@H]([C@@H]([C@H]2O)O)O)c(o3)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O HSCDIYSCENTRGJ-KFKDDKPBSA-N 80429 InChI=1S/C43H48O22/c1-17-39(65-30(48)10-5-18-3-7-20(45)8-4-18)35(53)38(56)41(59-17)58-16-29-32(50)34(52)37(55)43(64-29)62-27-14-22-24(60-40(27)19-6-9-23(47)26(11-19)57-2)12-21(46)13-25(22)61-42-36(54)33(51)31(49)28(15-44)63-42/h3-14,17,28-29,31-39,41-44,49-56H,15-16H2,1-2H3,(H2-,45,46,47,48)/t17-,28+,29+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/s1 C16293 cpd15010 MNXM5714 Delphinidin-3-(p-coumaroyl)-rutinoside-5-glucoside Delphinidin-3-(p-coumaroyl)-rutinoside-5-glucoside C42H44O23 916 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc(=O)cc3c2cc(O[C@@H]2O[C@H](CO[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)OC(=O)/C=C/c4ccc(cc4)O)[C@H]([C@@H]([C@H]2O)O)O)c(o3)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O YLRJRFOZRJMCAN-HELXGBBCSA-N 80430 InChI=1S/C42H46O23/c1-15-38(65-28(48)7-4-16-2-5-18(44)6-3-16)34(54)37(57)40(59-15)58-14-27-31(51)33(53)36(56)42(64-27)62-25-12-20-23(60-39(25)17-8-21(46)29(49)22(47)9-17)10-19(45)11-24(20)61-41-35(55)32(52)30(50)26(13-43)63-41/h2-12,15,26-27,30-38,40-43,50-57H,13-14H2,1H3,(H4-,44,45,46,47,48,49)/t15-,26+,27+,30+,31+,32-,33-,34-,35+,36+,37+,38-,40+,41+,42+/m0/s1 C16294 cpd15011 MNXM7636 Petunidin-3-(p-coumaroyl)-rutinoside-5-glucoside Petunidin-3-(p-coumaroyl)-rutinoside-5-glucoside C43H47O23 931 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc(=O)cc3c2cc(O[C@@H]2O[C@H](CO[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)OC(=O)/C=C/c4ccc(cc4)O)[C@H]([C@@H]([C@H]2O)O)O)c(o3)c2cc(O)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O BXEZTCOKOLHMKY-PJUZUSDESA-N 80431 InChI=1S/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/t16-,27+,28+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/s1 C16295 cpd15012 MNXM7510 Malvidin-3-(p-coumaroyl)-rutinoside-5-glucoside Malvidin-3-(p-coumaroyl)-rutinoside-5-glucoside C44H49O23 945 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc(=O)cc3c2cc(O[C@@H]2O[C@H](CO[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)OC(=O)/C=C/c4ccc(cc4)O)[C@H]([C@@H]([C@H]2O)O)O)c(o3)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O DGGWHUCHBQNSNH-OQRRKOMRSA-N 80432 InChI=1S/C44H50O23/c1-17-40(67-30(48)9-6-18-4-7-20(46)8-5-18)36(54)39(57)42(61-17)60-16-29-33(51)35(53)38(56)44(66-29)64-27-14-22-23(62-41(27)19-10-25(58-2)31(49)26(11-19)59-3)12-21(47)13-24(22)63-43-37(55)34(52)32(50)28(15-45)65-43/h4-14,17,28-29,32-40,42-45,50-57H,15-16H2,1-3H3,(H2-,46,47,48,49)/t17-,28+,29+,32+,33+,34-,35-,36-,37+,38+,39+,40-,42+,43+,44+/m0/s1 C16296 cpd15013 MNXM92533 Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) C30H25O13 593 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(OC[C@H]1O[C@@H](Oc2cc3c(oc2c2ccc(cc2)O)cc(cc3=O)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(c(c1)O)O OUWGZZOPFVOIFO-SHPGVJHPSA-N 80433 InChI=1S/C30H26O13/c31-16-5-3-15(4-6-16)29-23(12-18-20(34)10-17(32)11-22(18)41-29)42-30-28(39)27(38)26(37)24(43-30)13-40-25(36)8-2-14-1-7-19(33)21(35)9-14/h1-12,24,26-28,30,37-39H,13H2,(H4-,31,32,33,34,35,36)/t24-,26-,27+,28-,30-/m1/s1 C16297 CPD-7383 cpd15014 MNXM5694 Cyanidin 5-O-glucoside Cyanidin 5-O-glucoside C21H18O11 446 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc(=O)cc3c2cc(O)c(o3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O PWORRIQTGXEXBH-GQUPQBGVSA-M 80434 InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-5-9(23)4-14-10(15)6-13(26)20(30-14)8-1-2-11(24)12(25)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p-1/t16-,17-,18+,19-,21-/m1/s1 C16298 CPD-7386 cpd15015 MNXM8856 Malonylshisonin Malonylshisonin C39H36O21 840 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(/C=C/c1ccc(cc1)O)OC[C@H]1O[C@@H](Oc2cc3c(cc(=O)cc3oc2c2ccc(c(c2)O)O)O[C@@H]2O[C@H](COC(=O)CC(=O)[O-])[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O HCZDGTUAMVKZNE-KMKFZPLVSA-M 80435 InChI=1S/C39H38O21/c40-18-5-1-16(2-6-18)3-8-29(46)54-14-26-31(48)34(51)36(53)39(60-26)58-25-12-20-23(56-37(25)17-4-7-21(42)22(43)9-17)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p-1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1 C16299 CPD-7708 cpd15016 MNXM5608 Stearidonic acid Stearidonic acid C18H27O2 275 ModelSEED -1 1 0 null 0 28.61 2.06535 null null null CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)[O-] JIWBIWFOSCKQMA-LTKCOYKYSA-M HMDB06547 32389;77222 InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9-,13-12- C16300 CPD-12653 cpd15017 MNXM2114 Delphinidin 3-O-(6-O-malonyl-beta-D-glucoside) Delphinidin 3-O-(6-O-malonyl-beta-D-glucoside) C24H19O15 547 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(=[O+])cc3oc2c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O FNFHDAUGLIPVPU-XQKZCQIMSA-L HMDB29247 55334;58911;77887 InChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,33-35H,6-7H2,(H5-,25,26,27,28,29,30,32)/p-2/t16-,20-,21+,22-,24-/m1/s1 C16301 CPD-7862 cpd15018 MNXM83653 Ternatin A1 Ternatin A1 C96H104O53 2104 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(cc3)/C=C/C(=O)OC[C@H]3O[C@@H](Oc4cc(cc(c4O)O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(cc5)O[C@@H]5O[C@H](COC(=O)/C=C/c6ccc(cc6)O[C@@H]6O[C@H](CO)[C@H]([C@@H]([C@H]6O)O)O)[C@H]([C@@H]([C@H]5O)O)O)[C@H]([C@@H]([C@H]4O)O)O)c4oc5cc(=[O+])cc(c5cc4O[C@@H]4O[C@H](COC(=O)CC(=O)[O-])[C@H]([C@@H]([C@H]4O)O)O)[O-])[C@@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O VELNJBNYLCFDCI-YQPKVBFISA-L 80436 InChI=1S/C96H106O53/c97-31-54-68(109)75(116)82(123)90(143-54)135-44-13-1-38(2-14-44)9-21-62(103)130-33-56-70(111)77(118)84(125)92(145-56)137-46-17-5-40(6-18-46)11-23-64(105)132-35-58-72(113)79(120)86(127)94(147-58)140-51-25-42(89-53(29-48-49(100)27-43(99)28-50(48)139-89)142-96-88(129)81(122)74(115)60(149-96)37-134-66(107)30-61(101)102)26-52(67(51)108)141-95-87(128)80(121)73(114)59(148-95)36-133-65(106)24-12-41-7-19-47(20-8-41)138-93-85(126)78(119)71(112)57(146-93)34-131-63(104)22-10-39-3-15-45(16-4-39)136-91-83(124)76(117)69(110)55(32-98)144-91/h1-29,54-60,68-88,90-98,109-129H,30-37H2,(H3-,99,100,101,102,108)/p-2/b21-9+,22-10+,23-11+,24-12+/t54-,55-,56-,57-,58-,59-,60-,68-,69-,70-,71-,72-,73-,74-,75+,76+,77+,78+,79+,80+,81+,82-,83-,84-,85-,86-,87-,88-,90-,91-,92-,93-,94-,95-,96-/m1/s1 C16302 CPD-7865 cpd15019 MNXM2735 Ternatin C5 Ternatin C5 C36H40O25 872 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc(cc(c2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2oc3cc(=[O+])cc(c3cc2O[C@@H]2O[C@H](COC(=O)CC(=O)[O-])[C@H]([C@@H]([C@H]2O)O)O)[O-])[C@@H]([C@H]([C@@H]1O)O)O WTWWJFYJOBVFTF-KTEHMMPASA-L 55335;58912 InChI=1S/C36H42O25/c37-7-18-24(45)27(48)30(51)34(59-18)56-15-1-10(2-16(23(15)44)57-35-31(52)28(49)25(46)19(8-38)60-35)33-17(5-12-13(40)3-11(39)4-14(12)55-33)58-36-32(53)29(50)26(47)20(61-36)9-54-22(43)6-21(41)42/h1-5,18-20,24-32,34-38,45-53H,6-9H2,(H3-,39,40,41,42,44)/p-2/t18-,19-,20-,24-,25-,26-,27+,28+,29+,30-,31-,32-,34-,35-,36-/m1/s1 C16303 CPD-7864 cpd15020 MNXM2366 Delphinidin 3-O-(6''-O-malonyl)-beta-glucoside-3'-O-beta-glucoside Delphinidin 3-O-(6''-O-malonyl)-beta-glucoside-3'-O-beta-glucoside C30H30O20 710 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc(cc(c2O)O)c2oc3cc(=[O+])cc(c3cc2O[C@@H]2O[C@H](COC(=O)CC(=O)[O-])[C@H]([C@@H]([C@H]2O)O)O)[O-])[C@@H]([C@H]([C@@H]1O)O)O YHLZPXCREROAPG-YEQKKNNOSA-M 55336;58913 InChI=1S/C30H32O20/c31-7-17-22(39)24(41)26(43)29(49-17)47-15-2-9(1-13(34)21(15)38)28-16(5-11-12(33)3-10(32)4-14(11)46-28)48-30-27(44)25(42)23(40)18(50-30)8-45-20(37)6-19(35)36/h1-5,17-18,22-27,29-31,39-44H,6-8H2,(H4-,32,33,34,35,36,38)/p-1/t17-,18-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1 C16304 CPD-7870 cpd15021 MNXM20335 Pelargonidin 3-O-sophoroside Pelargonidin 3-O-sophoroside C27H29O15 593 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc3c(oc2c2ccc(cc2)O)cc(cc3=O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O HASVPNDDKSXPGU-WGNLCONDSA-N 80437 InChI=1S/C27H30O15/c28-8-17-19(33)21(35)23(37)26(40-17)42-25-22(36)20(34)18(9-29)41-27(25)39-16-7-13-14(32)5-12(31)6-15(13)38-24(16)10-1-3-11(30)4-2-10/h1-7,17-23,25-29,33-37H,8-9H2,(H2-,30,31,32)/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1 C16305 CPD-7843 cpd15022 MNXM8471 Cyanidin 3-O-sophoroside Cyanidin 3-O-sophoroside C27H29O16 609 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc3c(=O)cc(cc3oc2c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O SXYMMDGPXYVCER-WGNLCONDSA-M 80438 InChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p-1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1 C16306 CPD-7842 cpd15023 MNXM8522 Delphinidin 3-O-sophoroside Delphinidin 3-O-sophoroside C27H28O17 624 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(=[O+])cc3oc2c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O UYLDMCQVSGIZMI-ROOKUYIKSA-M 80439 InChI=1S/C27H30O17/c28-6-16-19(35)21(37)23(39)26(42-16)44-25-22(38)20(36)17(7-29)43-27(25)41-15-5-10-11(31)3-9(30)4-14(10)40-24(15)8-1-12(32)18(34)13(33)2-8/h1-5,16-17,19-23,25-29,35-39H,6-7H2,(H4-,30,31,32,33,34)/p-1/t16-,17-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1 C16307 CPD-7844 cpd15024 MNXM87648 Traumatic acid Traumatic acid C12H18O4 226 ModelSEED -2 1 0 null 0 -129.19 0.913513 null null null [O-]C(=O)CCCCCCCC/C=C/C(=O)[O-] MAZWDMBCPDUFDJ-VQHVLOKHSA-L HMDB00933 545687 InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/p-2/b9-7+ C16308 cpd15025 MNXM4950 Traumatin Traumatin C12H19O3 211 ModelSEED -1 1 0 null 0 -76.49 0.907986 null null null O=C/C=C/CCCCCCCCC(=O)[O-] INMKWUNQKOWGEZ-VQHVLOKHSA-M HMDB37326 19144 InChI=1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h7,9,11H,1-6,8,10H2,(H,14,15)/p-1/b9-7+ C16309 12-OXO-TRANS-10-DODECENOATE cpd15026 MNXM36466 3-Hexenal 3-Hexenal C6H10O 98 ModelSEED 0 1 0 null 0 -5.21 0.551243 null null null CC/C=C\CC=O GXANMBISFKBPEX-ONEGZZNKSA-N HMDB31497;HMDB31498 20030;23292 InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3+ C16310 CIS-3-HEXENAL cpd15027 MNXM114262 12-Oxo-9(Z)-dodecenoic acid 12-Oxo-9(Z)-dodecenoic acid C12H19O3 211 ModelSEED -1 1 0 null 0 -74.94 0.875693 null null null O=CC/C=C\CCCCCCCC(=O)[O-] KIHXTOVLSZRTHJ-ALCCZGGFSA-M 19143 InChI=1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h5,7,11H,1-4,6,8-10H2,(H,14,15)/p-1/b7-5- C16311 12-OXO-CIS-9-DODECENOATE cpd15028 MNXM146142 Delphin Delphin C27H28O17 624 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc(=O)cc3c2cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c(o3)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O XCTGXGVGJYACEI-LCENJUANSA-N HMDB30693 55455;77838 InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)41-14-4-9(30)3-13-10(14)5-15(25(40-13)8-1-11(31)18(33)12(32)2-8)42-27-24(39)22(37)20(35)17(7-29)44-27/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33)/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 C16312 CPD-7139 cpd15029 MNXM5713 Delphinidin 3-glucoside 5-caffoyl-glucoside Delphinidin 3-glucoside 5-caffoyl-glucoside C36H34O20 786 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc3c(cc(=O)cc3oc2c2cc(O)c(c(c2)O)O)O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(c(c3)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O IKPXCKVGTSPZDV-QHVGLBQHSA-N 80440 InChI=1S/C36H36O20/c37-11-24-28(45)30(47)32(49)36(55-24)54-23-10-16-21(52-34(23)14-6-19(41)27(44)20(42)7-14)8-15(38)9-22(16)53-35-33(50)31(48)29(46)25(56-35)12-51-26(43)4-2-13-1-3-17(39)18(40)5-13/h1-10,24-25,28-33,35-37,45-50H,11-12H2,(H5-,38,39,40,41,42,43,44)/t24-,25-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 C16313 cpd15030 MNXM5712 Delphinidin 3,5,3'-triglucoside Delphinidin 3,5,3'-triglucoside C33H39O22 787 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc3c(oc2c2cc(O)c(c(c2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)cc(=O)cc3O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O YDAVXGXZAIUFTB-KCRRSQHJSA-N 55456;77844 InChI=1S/C33H40O22/c34-6-17-21(40)24(43)27(46)31(53-17)50-14-4-10(37)3-13-11(14)5-16(52-33-29(48)26(45)23(42)19(8-36)55-33)30(49-13)9-1-12(38)20(39)15(2-9)51-32-28(47)25(44)22(41)18(7-35)54-32/h1-5,17-19,21-29,31-36,40-48H,6-8H2,(H2-,37,38,39)/t17-,18-,19-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1 C16314 CPD-7966 cpd15031 MNXM48968 Tulipanin Tulipanin C27H28O16 608 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O+]=c1cc([O-])c2c(c1)oc(c(c2)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1cc(O)c(c(c1)O)O PLKUTZNSKRWCCA-LTSKFBHWSA-M HMDB38001 80441 InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p-1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1 C16315 cpd15032 MNXM723256 13(S)-HOT 13(S)-HOT C18H29O3 293 ModelSEED -1 1 0 null 0 -36.61 1.72388 null null null CC/C=C\C[C@@H](/C=C/C=C\CCCCCCCC(=O)[O-])O KLLGGGQNRTVBSU-FQSPHKRJSA-M 80442;84441;90773 InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/p-1/b9-7-,11-3-,15-12+/t17-/m0/s1 C16316 CPD-14994 cpd15033 MNXM5997 (+)-7-Isojasmonic acid (+)-7-Isojasmonic acid C12H17O3 209 ModelSEED -1 1 0 null 0 -70.35 0.918565 null null null CC/C=C\C[C@H]1[C@H](CCC1=O)CC(=O)[O-] ZNJFBWYDHIGLCU-QKMQQOOLSA-M 136179;18435 InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10+/m1/s1 C16317 CPD-731 cpd15034 MNXM61698 (+)-7-Isomethyljasmonate (+)-7-Isomethyljasmonate C13H20O3 224 ModelSEED 0 1 0 null 0 -66.2 1.02233 null null null CC/C=C\C[C@H]1[C@H](CCC1=O)CC(=O)OC GEWDNTWNSAZUDX-KWKBKKAHSA-N 25242 InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11+/m1/s1 C16318 cpd15035 MNXM8594 Etherolenic acid Etherolenic acid C18H27O3 291 ModelSEED -1 1 0 null 0 -4.23 2.26592 null null null CC/C=C\C=C\O/C=C/C=C\CCCCCCCC(=O)[O-] QWRJRLCIDLDGLM-GTTHPXIQSA-M 80443 InChI=1S/C18H28O3/c1-2-3-4-13-16-21-17-14-11-9-7-5-6-8-10-12-15-18(19)20/h3-4,9,11,13-14,16-17H,2,5-8,10,12,15H2,1H3,(H,19,20)/p-1/b4-3-,11-9-,16-13+,17-14+ C16319 cpd15036 MNXM5101 Colnelenic acid Colnelenic acid C18H27O3 291 ModelSEED -1 1 0 null 0 0.59 2.14655 null null null CC/C=C\C/C=C\C=C\O/C=C/CCCCCCC(=O)[O-] OYKAXBUWOIRLGF-VMBRNALUSA-M HMDB30996 60959;60960 InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20)/p-1/b4-3-,10-7-,16-13+,17-14+ C16320 CPD-8680 cpd15037 MNXM2302 9(S)-HPOT 9(S)-HPOT C18H29O4 309 ModelSEED -1 1 0 null 0 -59.81 1.77151 null null null CC/C=C\C/C=C\C=C\[C@H](CCCCCCCC(=O)[O-])OO RWKJTIHNYSIIHW-MEBVTJQTSA-M 60961;60962 InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b4-3-,8-6-,14-11+/t17-/m1/s1 C16321 CPD-8678 cpd15038 MNXM6989 9-Oxononanoic acid 9-Oxononanoic acid C9H15O3 171 ModelSEED -1 1 0 null 0 -102.16 0.645717 null null null O=CCCCCCCCC(=O)[O-] WLGDDELKYAWBBL-UHFFFAOYSA-M 77812;78700 InChI=1S/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h8H,1-7H2,(H,11,12)/p-1 C16322 CPD-8686 cpd15039 MNXM114389 3,6-Nonadienal 3,6-Nonadienal C9H14O 138 ModelSEED 0 1 0 null 0 22.01 1.02234 null null null O=CC/C=C\C/C=C\CC FIDBXHOCOXRPRO-CWWKMNTPSA-N HMDB31152 80444 InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,6-7,9H,2,5,8H2,1H3/b4-3-,7-6- C16323 CPD-8685 cpd15040 MNXM6141 9,10-EOT 9,10-EOT C18H27O3 291 ModelSEED -1 1 0 null 0 1.75 3.18775 null null null CC/C=C\C/C=C\C=C\1/O[CH]1CCCCCCCC(=O)[O-] AAJODOMQIUQTFG-XAICKWAHSA-M 80445 InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13,17H,2,5-6,8-9,11-12,14-15H2,1H3,(H,19,20)/p-1/b4-3-,10-7-,16-13- C16324 CPD-8682 cpd15041 MNXM9657 10-OPDA 10-OPDA C18H27O3 291 ModelSEED -1 1 0 null 0 -51.62 1.2473 null null null CC/C=C\C[C@H]1C=CC(=O)[C@H]1CCCCCCCC(=O)[O-] IYEHRWJNUWAXAD-JMTMCXQRSA-M 80446 InChI=1S/C18H28O3/c1-2-3-7-10-15-13-14-17(19)16(15)11-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m0/s1 C16325 cpd15042 MNXM723544 9(S)-HOT 9(S)-HOT C18H29O3 293 ModelSEED -1 1 0 null 0 -36.61 1.72388 null null null CC/C=C\C/C=C\C=C\[C@H](CCCCCCCC(=O)[O-])O RIGGEAZDTKMXSI-MEBVTJQTSA-M 80447 InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b4-3-,8-6-,14-11+/t17-/m1/s1 C16326 CPD-17614 cpd15043 MNXM5875 OPC8-CoA OPC8-CoA C39H61N7O18P3S 1040 ModelSEED -3 1 0 null 0 -759.71 3.9301 null null null CC/C=C\C[C@H]1[C@@H](CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)([O-])[O-])O)n2cnc3c2ncnc3N)[O-])[O-])(C)C)O)CCC1=O JZIQDJLBFKTBAK-NGMBVTCHSA-J HMDB11115 80448 InChI=1S/C39H64N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,23-26,28,32-34,38,50-51H,4,6-8,10-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/b9-5-/t25-,26-,28+,32+,33+,34?,38+/m0/s1 C16327 cpd15044 MNXM5876 trans-2-Enoyl-OPC8-CoA trans-2-Enoyl-OPC8-CoA C39H59N7O18P3S 1038 ModelSEED -3 1 0 null 0 -738.9 3.97169 null null null CC/C=C\C[C@H]1[C@@H](CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)([O-])[O-])O)n2cnc3c2ncnc3N)[O-])[O-])(C)C)O)CCC1=O WDBPMRZYBZCIQE-PZZPGARMSA-J HMDB11122 80449 InChI=1S/C39H62N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,11,14,23-26,28,32-34,38,50-51H,4,6-8,10,12-13,15-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/b9-5-,14-11+/t25-,26-,28+,32+,33+,34?,38+/m0/s1 C16328 cpd15045 MNXM5873 3-Hydroxy-OPC8-CoA 3-Hydroxy-OPC8-CoA C39H61N7O19P3S 1056 ModelSEED -3 1 0 null 0 -797.75 3.92068 null null null CC/C=C\C[C@H]1[C@@H](CCCCC[CH](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)([O-])[O-])O)n2cnc3c2ncnc3N)[O-])[O-])(C)C)O)O)CCC1=O PDDHCVXPABQISO-PTAVJDKESA-J 80450 InChI=1S/C39H64N7O19P3S/c1-4-5-7-12-26-24(13-14-27(26)48)10-8-6-9-11-25(47)19-30(50)69-18-17-41-29(49)15-16-42-37(53)34(52)39(2,3)21-62-68(59,60)65-67(57,58)61-20-28-33(64-66(54,55)56)32(51)38(63-28)46-23-45-31-35(40)43-22-44-36(31)46/h5,7,22-26,28,32-34,38,47,51-52H,4,6,8-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/p-4/b7-5-/t24-,25?,26-,28+,32+,33+,34?,38+/m0/s1 C16329 cpd15046 MNXM5874 3-Oxo-OPC8-CoA 3-Oxo-OPC8-CoA C39H59N7O19P3S 1054 ModelSEED -3 1 0 null 0 -789.73 3.93051 null null null CC/C=C\C[C@H]1[C@@H](CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)([O-])[O-])O)n2cnc3c2ncnc3N)[O-])[O-])(C)C)O)CCC1=O YYCCMACTOAJGGW-JLHHJELJSA-J HMDB60377 80451 InChI=1S/C39H62N7O19P3S/c1-4-5-7-12-26-24(13-14-27(26)48)10-8-6-9-11-25(47)19-30(50)69-18-17-41-29(49)15-16-42-37(53)34(52)39(2,3)21-62-68(59,60)65-67(57,58)61-20-28-33(64-66(54,55)56)32(51)38(63-28)46-23-45-31-35(40)43-22-44-36(31)46/h5,7,22-24,26,28,32-34,38,51-52H,4,6,8-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/p-4/b7-5-/t24-,26-,28+,32+,33+,34?,38+/m0/s1 C16330 cpd15047 MNXM5871 OPC6-CoA OPC6-CoA C37H57N7O18P3S 1012 ModelSEED -3 1 0 null 0 -762.95 3.87479 null null null CC/C=C\C[C@H]1[C@@H](CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)([O-])[O-])O)n2cnc3c2ncnc3N)[O-])[O-])(C)C)O)CCC1=O VWFUYQVGVAEVNH-KPWNWRCDSA-J HMDB11114 80452 InChI=1S/C37H60N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,21-24,26,30-32,36,48-49H,4,6,8-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/b7-5-/t23-,24-,26+,30+,31+,32?,36+/m0/s1 C16331 CPD-11521 cpd15048 MNXM5872 trans-2-Enoyl-OPC6-CoA trans-2-Enoyl-OPC6-CoA C37H55N7O18P3S 1010 ModelSEED -3 1 0 null 0 -742.14 3.92483 null null null CC/C=C\C[C@H]1[C@@H](CCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)([O-])[O-])O)n2cnc3c2ncnc3N)[O-])[O-])(C)C)O)CCC1=O IEENEQSEOWXDQK-XZBPECGBSA-J HMDB11121 80453 InChI=1S/C37H58N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,9,12,21-24,26,30-32,36,48-49H,4,6,8,10-11,13-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/b7-5-,12-9+/t23-,24-,26+,30+,31+,32?,36+/m0/s1 C16332 cpd15049 MNXM5869 3-Hydroxy-OPC6-CoA 3-Hydroxy-OPC6-CoA C37H57N7O19P3S 1028 ModelSEED -3 1 0 null 0 -800.99 3.86922 null null null CC/C=C\C[C@H]1[C@@H](CCC[CH](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)([O-])[O-])O)n2cnc3c2ncnc3N)[O-])[O-])(C)C)O)O)CCC1=O OMDQVIUYDJAWHX-YILSYMQESA-J 80454 InChI=1S/C37H60N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-24,26,30-32,36,45,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-4/b6-5-/t22-,23?,24-,26+,30+,31+,32?,36+/m0/s1 C16333 cpd15050 MNXM5870 3-Oxo-OPC6-CoA 3-Oxo-OPC6-CoA C37H55N7O19P3S 1026 ModelSEED -3 1 0 null 0 -792.97 3.87918 null null null CC/C=C\C[C@H]1[C@@H](CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)([O-])[O-])O)n2cnc3c2ncnc3N)[O-])[O-])(C)C)O)CCC1=O ADGIRVMSHGGGHU-VITLBFIYSA-J HMDB60376 80455 InChI=1S/C37H58N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-22,24,26,30-32,36,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-4/b6-5-/t22-,24-,26+,30+,31+,32?,36+/m0/s1 C16334 cpd15051 MNXM5867 OPC4-CoA OPC4-CoA C35H53N7O18P3S 984 ModelSEED -3 1 0 null 0 -766.19 3.82674 null null null CC/C=C\C[C@H]1[C@@H](CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)([O-])[O-])O)n2cnc3c2ncnc3N)[O-])[O-])(C)C)O)CCC1=O YYUZYSVPFVOYLB-QXQVKYSUSA-J HMDB11113 80456 InChI=1S/C35H56N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-6,19-22,24,28-30,34,46-47H,4,7-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/b6-5-/t21-,22-,24+,28+,29+,30?,34+/m0/s1 C16335 CPD-11525 cpd15052 MNXM5868 trans-2-Enoyl-OPC4-CoA trans-2-Enoyl-OPC4-CoA C35H51N7O18P3S 982 ModelSEED -3 1 0 null 0 -745.38 3.88535 null null null CC/C=C\C[C@H]1[C@@H](C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)([O-])[O-])O)n2cnc3c2ncnc3N)[O-])[O-])(C)C)O)CCC1=O QSAQFDYWYNLXEC-IFIHXBIBSA-J HMDB11120 80457 InChI=1S/C35H54N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-7,10,19-22,24,28-30,34,46-47H,4,8-9,11-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/b6-5-,10-7+/t21-,22-,24+,28+,29+,30?,34+/m0/s1 C16336 cpd15053 MNXM5865 3-Hydroxy-OPC4-CoA 3-Hydroxy-OPC4-CoA C35H53N7O19P3S 1000 ModelSEED -3 1 0 null 0 -804.23 3.82514 null null null CC/C=C\C[C@H]1[C@H](CCC1=O)C[CH](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O YUFHOTSRMDFGNS-VQTPOQBRSA-J 80458 InChI=1S/C35H56N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-21(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-32(27)42/h5-6,18-22,24,28-30,34,43,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/p-4/b6-5-/t20-,21?,22+,24-,28-,29-,30?,34-/m1/s1 C16337 cpd15054 MNXM5866 3-Oxo-OPC4-CoA 3-Oxo-OPC4-CoA C35H51N7O19P3S 998 ModelSEED -3 1 0 null 0 -796.21 3.83521 null null null CC/C=C\C[C@H]1[C@H](CCC1=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O QGJLCXXJEFRWHP-ZRHHFSRKSA-J HMDB60375 80459 InChI=1S/C35H54N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-21(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-32(27)42/h5-6,18-20,22,24,28-30,34,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/p-4/b6-5-/t20-,22+,24-,28-,29-,30?,34-/m1/s1 C16338 cpd15055 MNXM5798 (+)-7-Isojasmonic acid CoA (+)-7-Isojasmonic acid CoA C33H49N7O18P3S 956 ModelSEED -3 1 0 null 0 -769.43 3.78624 null null null CC/C=C\C[C@H]1[C@H](CCC1=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O WQKKCPPNDKSAIU-GEMOIUKOSA-J HMDB60298 80460 InChI=1S/C33H52N7O18P3S/c1-4-5-6-7-20-19(8-9-21(20)41)14-24(43)62-13-12-35-23(42)10-11-36-31(46)28(45)33(2,3)16-55-61(52,53)58-60(50,51)54-15-22-27(57-59(47,48)49)26(44)32(56-22)40-18-39-25-29(34)37-17-38-30(25)40/h5-6,17-20,22,26-28,32,44-45H,4,7-16H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/b6-5-/t19-,20+,22-,26-,27-,28?,32-/m1/s1 C16339 cpd15056 MNXM7128 beta-Isorenieratene beta-Isorenieratene C40H52 532 ModelSEED 0 1 0 null 0 238.75 6.02931 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\c1c(C)ccc(c1C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C NMMZEYGYFYIADS-FOHJNKRASA-N 80461 InChI=1S/C40H52/c1-30(18-13-20-32(3)23-27-38-35(6)26-25-34(5)37(38)8)16-11-12-17-31(2)19-14-21-33(4)24-28-39-36(7)22-15-29-40(39,9)10/h11-14,16-21,23-28H,15,22,29H2,1-10H3/b12-11+,18-13+,19-14+,27-23+,28-24+,30-16+,31-17+,32-20+,33-21+ C16340 cpd15057 MNXM34266 2(R)-HPOT 2(R)-HPOT C18H29O4 309 ModelSEED -1 1 0 null 0 -54.99 1.72124 null null null CC/C=C\C/C=C\C/C=C\CCCCCC[C@H](C(=O)[O-])OO BFDKCISGMFXZOW-KITAFTRQSA-M 76161;76236 InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(22-21)18(19)20/h3-4,6-7,9-10,17,21H,2,5,8,11-16H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9-/t17-/m1/s1 C16341 cpd15058 MNXM34265 2(R)-HOT 2(R)-HOT C18H29O3 293 ModelSEED -1 1 0 null 0 -31.79 1.67219 null null null CC/C=C\C/C=C\C/C=C\CCCCCC[C@H](C(=O)[O-])O JQXGCBKGIBTCHY-KITAFTRQSA-M 76150;76234 InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h3-4,6-7,9-10,17,19H,2,5,8,11-16H2,1H3,(H,20,21)/p-1/b4-3-,7-6-,10-9-/t17-/m1/s1 C16342 cpd15059 MNXM56122 Heptadecatrienal Heptadecatrienal C17H28O 248 ModelSEED 0 1 0 null 0 57.33 1.66478 null null null CC/C=C\C/C=C\C/C=C\CCCCCCC=O NIPNNUONNZABRE-PDBXOOCHSA-N 76151 InChI=1S/C17H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h3-4,6-7,9-10,17H,2,5,8,11-16H2,1H3/b4-3-,7-6-,10-9- C16343 cpd15060 MNXM56123 Heptadecatrienoic acid Heptadecatrienoic acid C17H27O2 263 ModelSEED -1 1 0 null 0 4.63 1.6604 null null null CC/C=C\C/C=C\C/C=C\CCCCCCC(=O)[O-] FAFSAZIEJFMBBY-PDBXOOCHSA-M 76152;76235 InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h3-4,6-7,9-10H,2,5,8,11-16H2,1H3,(H,18,19)/p-1/b4-3-,7-6-,10-9- C16344 cpd15061 MNXM89031 Volicitin Volicitin C23H37N2O5 421 ModelSEED -1 1 0 null 0 -96.33 2.04049 null null null C[CH](/C=C\C/C=C\C/C=C\CCCCCCCC(=O)N[CH](C(=O)[O-])CCC(=O)N)O YDUZXFXPORORCL-XAFOFORCSA-M 80462 InChI=1S/C23H38N2O5/c1-19(26)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22(28)25-20(23(29)30)17-18-21(24)27/h2-3,7,9,13,15,19-20,26H,4-6,8,10-12,14,16-18H2,1H3,(H2,24,27)(H,25,28)(H,29,30)/p-1/b3-2-,9-7-,15-13- C16345 cpd15062 MNXM33612 17-Hydroxylinolenic acid 17-Hydroxylinolenic acid C18H29O3 293 ModelSEED -1 1 0 null 0 -31.79 1.67219 null null null [O-]C(=O)CCCCCCC/C=C\C/C=C\C/C=C\[CH](O)C PSQSSLVXOIJSMX-XAFOFORCSA-M HMDB11108 80463 InChI=1S/C18H30O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h2-3,7,9,13,15,17,19H,4-6,8,10-12,14,16H2,1H3,(H,20,21)/p-1/b3-2-,9-7-,15-13- C16346 cpd15063 MNXM11322 Deinoxanthin Deinoxanthin C40H54O3 582 ModelSEED 0 1 0 null 0 139.26 6.65943 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)C[C@H](C1(C)C)O)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/CC(O)(C)C)\C)\C GJFBHWJTMDTLNX-UWCSZFODSA-N 80464 InChI=1S/C40H54O3/c1-30(19-13-21-32(3)22-14-23-33(4)25-16-28-39(7,8)43)17-11-12-18-31(2)20-15-24-34(5)26-27-36-35(6)37(41)29-38(42)40(36,9)10/h11-27,38,42-43H,28-29H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,30-17+,31-18+,32-21+,33-23+,34-24+/t38-/m1/s1 C16347 cpd15064 MNXM6216 cis-3-Chloroallyl aldehyde cis-3-Chloroallyl aldehyde C3H3ClO 90 ModelSEED 0 1 0 null 0 -16.55 0.823864 null null null Cl/C=C\C=O ZSOPPQGHWJVKJB-UPHRSURJSA-N HMDB60458 80465 InChI=1S/C3H3ClO/c4-2-1-3-5/h1-3H/b2-1- C16348 cpd15065 MNXM93760 Pelargonidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside) Pelargonidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside) C36H35O17 739 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc3c(cc(=O)cc3oc2c2ccc(cc2)O)O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(cc3)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O GBDTYZCMNRLPES-AQAMAIGXSA-N 80466 InChI=1S/C36H36O17/c37-14-25-28(42)30(44)32(46)36(52-25)51-24-13-21-22(49-34(24)17-4-8-19(39)9-5-17)11-20(40)12-23(21)50-35-33(47)31(45)29(43)26(53-35)15-48-27(41)10-3-16-1-6-18(38)7-2-16/h1-13,25-26,28-33,35-37,42-47H,14-15H2,(H2-,38,39,40,41)/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 C16349 cpd15066 MNXM11217 Cyanidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside) Cyanidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside) C36H35O18 755 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc3c(cc(=O)cc3oc2c2ccc(c(c2)O)O)O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(cc3)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NHTJKRAGLGHCLR-AQAMAIGXSA-N 80467 InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)36(53-25)52-24-12-19-22(50-34(24)16-4-7-20(40)21(41)9-16)10-18(39)11-23(19)51-35-33(48)31(46)29(44)26(54-35)14-49-27(42)8-3-15-1-5-17(38)6-2-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 C16350 cpd15067 MNXM11326 Delphinidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside) Delphinidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside) C36H34O19 770 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc3c(cc(=O)cc3oc2c2cc(O)c(c(c2)O)O)O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(cc3)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O QBLJGCXJENARAY-QHVGLBQHSA-N 80468 InChI=1S/C36H36O19/c37-12-24-28(44)30(46)32(48)36(54-24)53-23-11-18-21(51-34(23)15-7-19(40)27(43)20(41)8-15)9-17(39)10-22(18)52-35-33(49)31(47)29(45)25(55-35)13-50-26(42)6-3-14-1-4-16(38)5-2-14/h1-11,24-25,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/t24-,25-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 C16351 cpd15068 MNXM2341 7-Methylxanthosine 7-Methylxanthosine C11H15N4O6 299 ModelSEED 1 1 0 null 0 -131.95 2.75372 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c[n+](c2c1[n-]c([O-])nc2=O)C SYPRQIWERSQQNL-KQYNXXCUSA-O 49310 InChI=1S/C11H14N4O6/c1-14-3-15(8-5(14)9(19)13-11(20)12-8)10-7(18)6(17)4(2-16)21-10/h3-4,6-7,10,16-18H,2H2,1H3,(H-,12,13,19,20)/p+1/t4-,6-,7-,10-/m1/s1 C16352 7-METHYLXANTHOSINE cpd15069 MNXM628 7-Methylxanthine 7-Methylxanthine C6H6N4O2 166 ModelSEED 0 1 0 null 0 -15.46 2.47209 null null null O=c1[nH]c(=O)c2c([nH]1)ncn2C PFWLFWPASULGAN-UHFFFAOYSA-N HMDB01991 48991 InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12) C16353 7-METHYLXANTHINE cpd15070 MNXM5119 Albireodelphin Albireodelphin C42H45O25 949 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc3c(cc(=O)cc3oc2c2cc(O)c(c(c2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(c(c3)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O BIBNUKILYWNEFA-XQCSBWSISA-N 80469 InChI=1S/C42H46O25/c43-11-25-30(51)33(54)36(57)41(65-25)63-23-7-15(6-20(48)29(23)50)39-24(64-42-37(58)34(55)31(52)26(12-44)66-42)10-17-21(61-39)8-16(45)9-22(17)62-40-38(59)35(56)32(53)27(67-40)13-60-28(49)4-2-14-1-3-18(46)19(47)5-14/h1-10,25-27,30-38,40-44,51-59H,11-13H2,(H4-,45,46,47,48,49,50)/t25-,26-,27-,30-,31-,32-,33+,34+,35+,36-,37-,38-,40-,41-,42-/m1/s1 C16354 CPD-7963 cpd15071 MNXM8212 7-Methyluric acid 7-Methyluric acid C6H6N4O3 182 ModelSEED 0 1 0 null 0 -78.66 2.97959 null null null Oc1[n-]c2nc(=O)n(c2c(n1)O)C YHNNPKUFPWLTOP-UHFFFAOYSA-N HMDB11107 80470 InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13) C16355 CPD-12481 cpd15072 MNXM6031 1,7-Dimethyluric acid 1,7-Dimethyluric acid C7H8N4O3 196 ModelSEED 0 1 0 null 0 -66.39 2.93948 null null null Cn1c(=O)[nH]c2c1c(=O)n(c(=O)[nH]2)C NOFNCLGCUJJPKU-UHFFFAOYSA-N HMDB11103 133727;68449 InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14) C16356 CPD-12483 cpd15073 MNXM1890 3-Methylxanthine 3-Methylxanthine C6H6N4O2 166 ModelSEED 0 1 0 null 0 -15.46 2.47209 null null null O=c1[nH]c(=O)c2c(n1C)[nH]cn2 GMSNIKWWOQHZGF-UHFFFAOYSA-N HMDB01886 62205;62207;62208 InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) C16357 3-METHYLXANTHINE cpd15074 MNXM162616 1-Methylxanthine 1-Methylxanthine C6H6N4O2 166 ModelSEED 0 1 0 null 0 -15.46 2.47209 null null null Cn1c(=O)[nH]c2c(c1=O)nc[nH]2 MVOYJPOZRLFTCP-UHFFFAOYSA-M InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)/p-1 cpd15075 MNXM7996 1-Methyluric acid 1-Methyluric acid C6H6N4O3 182 ModelSEED 0 1 0 null 0 -78.66 2.97959 null null null O=c1[nH]c2c([nH]1)c(=O)n(c(=O)[nH]2)C QFDRTQONISXGJA-UHFFFAOYSA-N HMDB03099 133725;68441 InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12) C16359 CPD-14119 cpd15076 MNXM725872 3,7-Dimethyluric acid 3,7-Dimethyluric acid C7H8N4O3 196 ModelSEED 0 1 0 null 0 -66.39 2.93948 null null null O=c1[nH]c(=O)c2c(n1C)[nH]c(=O)n2C HMLZLHKHNBLLJD-UHFFFAOYSA-M InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)11(2)7(14)9-5(3)12/h1-2H3,(H,8,13)(H,9,12,14)/p-1 cpd15077 MNXM2761 1,3,7-Trimethyluric acid 1,3,7-Trimethyluric acid C8H10N4O3 210 ModelSEED 0 1 0 null 0 -54.12 3.12319 null null null Cn1c(=O)[nH]c2c1c(=O)n(c(=O)n2C)C BYXCFUMGEBZDDI-UHFFFAOYSA-N HMDB02123 132940;691622 InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14) C16361 CPD-12480 cpd15078 MNXM6778 3,6,8-Trimethylallantoin 3,6,8-Trimethylallantoin C7H12N4O3 200 ModelSEED 0 1 0 null 0 -88.73 2.16639 null null null CNC(=O)N([CH]1NC(=O)N(C1=O)C)C SUPBSHBVIKDGQN-UHFFFAOYSA-N 80471 InChI=1S/C7H12N4O3/c1-8-6(13)10(2)4-5(12)11(3)7(14)9-4/h4H,1-3H3,(H,8,13)(H,9,14) C16362 CPD-12485 cpd15079 MNXM12405 Methylurea Methylurea C2H6N2O 74 ModelSEED 0 1 0 null 0 -48.11 0.950517 null null null CNC(=O)N XGEGHDBEHXKFPX-UHFFFAOYSA-N 44383 InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5) C16363 CPD-18732 cpd15080 MNXM12327 1,3-Dimethylurea 1,3-Dimethylurea C3H8N2O 88 ModelSEED 0 1 0 null 0 -43.3 1.27485 null null null CNC(=O)NC MGJKQDOBUOMPEZ-UHFFFAOYSA-N HMDB29198 80472 InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6) C16364 CPD-12484 cpd15081 MNXM6915 AFMU AFMU C8H10N4O4 226 ModelSEED 0 1 0 null 0 -112.37 2.16609 null null null O=CNc1[nH]c(=O)n(c(=O)c1NC(=O)C)C RDZNZFGKEVDNPK-UHFFFAOYSA-N HMDB11105 32643 InChI=1S/C8H10N4O4/c1-4(14)10-5-6(9-3-13)11-8(16)12(2)7(5)15/h3H,1-2H3,(H,9,13)(H,10,14)(H,11,16) C16365 cpd15082 MNXM10288 AAMU AAMU C7H10N4O3 198 ModelSEED 0 1 0 null 0 -76.13 1.76952 null null null CC(=O)Nc1c(N)[nH]c(=O)n(c1=O)C POQOTWQIYYNXAT-UHFFFAOYSA-N HMDB04400 80473 InChI=1S/C7H10N4O3/c1-3(12)9-4-5(8)10-7(14)11(2)6(4)13/h8H2,1-2H3,(H,9,12)(H,10,14) C16366 cpd15083 MNXM11324 Delphinidin 3-O-(6-caffeoyl-beta-D-glucoside) Delphinidin 3-O-(6-caffeoyl-beta-D-glucoside) C30H24O15 624 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(=[O+])cc3oc2c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(c(c1)O)O CPESTIBYQUOXSA-LHRGPQAGSA-M 80474 InChI=1S/C30H26O15/c31-14-8-17(33)15-10-22(29(43-21(15)9-14)13-6-19(35)25(38)20(36)7-13)44-30-28(41)27(40)26(39)23(45-30)11-42-24(37)4-2-12-1-3-16(32)18(34)5-12/h1-10,23,26-28,30,39-41H,11H2,(H6-,31,32,33,34,35,36,37,38)/p-1/t23-,26-,27+,28-,30-/m1/s1 C16367 cpd15084 MNXM93756 Pelargonidin 3-(6-p-coumaroyl)glucoside Pelargonidin 3-(6-p-coumaroyl)glucoside C30H25O12 577 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(OC[C@H]1O[C@@H](Oc2cc3c(oc2c2ccc(cc2)O)cc(cc3=O)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(cc1)O VZPBBOAZFCREMQ-SHPGVJHPSA-N 80475 InChI=1S/C30H26O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-26(36)27(37)28(38)30(42-24)41-23-13-20-21(34)11-19(33)12-22(20)40-29(23)16-4-8-18(32)9-5-16/h1-13,24,26-28,30,36-38H,14H2,(H3-,31,32,33,34,35)/t24-,26-,27+,28-,30-/m1/s1 C16368 CPD-7384 cpd15085 MNXM11214 Cyanidin 3-(6-p-caffeoyl)glucoside Cyanidin 3-(6-p-caffeoyl)glucoside C30H25O14 609 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(OC[C@H]1O[C@@H](Oc2cc3c(oc2c2ccc(c(c2)O)O)cc(cc3=O)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(c(c1)O)O RTVUMLBJQCCROY-SHPGVJHPSA-M 80476 InChI=1S/C30H26O14/c31-15-9-19(34)16-11-23(29(42-22(16)10-15)14-3-5-18(33)21(36)8-14)43-30-28(40)27(39)26(38)24(44-30)12-41-25(37)6-2-13-1-4-17(32)20(35)7-13/h1-11,24,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p-1/t24-,26-,27+,28-,30-/m1/s1 C16369 CPD-18098 cpd15086 MNXM11323 Delphinidin 3-(6-p-coumaroyl)glucoside Delphinidin 3-(6-p-coumaroyl)glucoside C30H24O14 608 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(/C=C/c1ccc(cc1)O)OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(=[O+])cc3oc2c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O DHTPVCYNNWQRMN-LHRGPQAGSA-M 75675;75677 InChI=1S/C30H26O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-19(34)25(37)20(35)8-14/h1-11,23,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p-1/t23-,26-,27+,28-,30-/m1/s1 C16370 cpd15087 MNXM12593 Pelargonidin 3-glucoside 5-caffeoylglucoside Pelargonidin 3-glucoside 5-caffeoylglucoside C36H35O18 755 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc3c(cc(=O)cc3oc2c2ccc(cc2)O)O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(c(c3)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O XVAALFVCJHPAIQ-AQAMAIGXSA-N 80477 InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)36(53-25)52-24-12-19-22(50-34(24)16-3-5-17(38)6-4-16)10-18(39)11-23(19)51-35-33(48)31(46)29(44)26(54-35)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 C16371 cpd15088 MNXM11215 Cyanidin 3-glucoside 5-caffeoylglucoside Cyanidin 3-glucoside 5-caffeoylglucoside C36H35O19 771 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc3c(cc(=O)cc3oc2c2ccc(c(c2)O)O)O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(c(c3)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O DBWNTBWELCRVQD-AQAMAIGXSA-N 80478 InChI=1S/C36H36O19/c37-12-25-28(44)30(46)32(48)36(54-25)53-24-11-17-22(51-34(24)15-3-5-19(40)21(42)8-15)9-16(38)10-23(17)52-35-33(49)31(47)29(45)26(55-35)13-50-27(43)6-2-14-1-4-18(39)20(41)7-14/h1-11,25-26,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 C16372 cpd15089 MNXM11218 Cyanidin-3-O-(6''-O-malonyl-2''-O-glucuronyl)glucoside Cyanidin-3-O-(6''-O-malonyl-2''-O-glucuronyl)glucoside C30H27O20 707 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(=O)cc(cc3oc2c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O QOHDMYMGZLODBT-HMYIHKNWSA-K 80479 InChI=1S/C30H30O20/c31-10-4-13(33)11-6-16(25(46-15(11)5-10)9-1-2-12(32)14(34)3-9)47-30-27(50-29-24(42)21(39)23(41)26(49-29)28(43)44)22(40)20(38)17(48-30)8-45-19(37)7-18(35)36/h1-6,17,20-24,26-27,29-30,38-42H,7-8H2,(H5-,31,32,33,34,35,36,43,44)/p-3/t17-,20-,21+,22+,23+,24-,26+,27-,29+,30-/m1/s1 C16373 cpd15090 MNXM87558 (2E,6Z,9Z,12Z,15Z,18Z,21Z)-Tetracosahepta-2,6,9,12,15,18,21-enoyl- CoA (2E,6Z,9Z,12Z,15Z,18Z,21Z)-Tetracosahepta-2,6,9,12,15,18,21-enoyl- CoA C45H65N7O17P3S 1100 ModelSEED -3 1 0 null 0 -595.22 5.02609 null null null CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O NVOWZIBKQIWTDG-ADUCOSNASA-J 2066767 65139;76360;80480 InChI=1S/C45H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38-,39-,40+,44-/m1/s1 C16374 CPD-17386 cpd15091 MNXM31124 (6Z,9Z,12Z,15Z,18Z,21Z)-3-Hydroxytetracosahexa-6,9,12,15,18,21- enoyl-CoA (6Z,9Z,12Z,15Z,18Z,21Z)-3-Hydroxytetracosahexa-6,9,12,15,18,21- enoyl-CoA C45H67N7O18P3S 1118 ModelSEED -3 1 0 null 0 -654.07 4.74677 null null null CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC[CH](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O JJCGUWRDULVWQG-MOYVEXGTSA-J HMDB60312 2066766 65130 InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t33?,34-,38-,39-,40+,44-/m1/s1 C16375 cpd15092 MNXM91783 (6Z,9Z,12Z,15Z,18Z,21Z)-3-Oxotetracosahexa-6,9,12,15,18,21-enoyl-CoA (6Z,9Z,12Z,15Z,18Z,21Z)-3-Oxotetracosahexa-6,9,12,15,18,21-enoyl-CoA C45H65N7O18P3S 1116 ModelSEED -3 1 0 null 0 -646.05 4.75489 null null null CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O DNHDPAXPQGYGIJ-KWFBMMABSA-J HMDB60313 2066762 65131;74580;74304 InChI=1S/C45H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,31-32,34,38-40,44,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C16376 CPD-17388 cpd15093 MNXM6510 (2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA (2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA C45H67N7O17P3S 1102 ModelSEED -3 1 0 null 0 -617.58 4.76222 null null null CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O UYOKHWFEUAJFMG-UIYHDVLFSA-J HMDB60308 76364;76447;80481 InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38-,39-,40+,44-/m1/s1 C16387 CPD-18492 cpd15094 MNXM163050 (6Z,9Z,12Z,15Z,18Z)-3-Hydroxytetracosapenta-6,9,12,15,18-enoyl-CoA (6Z,9Z,12Z,15Z,18Z)-3-Hydroxytetracosapenta-6,9,12,15,18-enoyl-CoA C45H69N7O18P3S 1120 ModelSEED -3 1 0 null 0 -676.43 4.52199 null null null CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC[CH](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O NNEPPYNERZEJEE-QRAYRNKWSA-J HMDB60314 80482 InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4-7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/b9-8-,12-11-,15-14-,18-17-,21-20-/t33?,34-,38-,39-,40?,44-/m1/s1 C16388 cpd15095 MNXM6526 (6Z,9Z,12Z,15Z,18Z)-3-Oxotetracosapenta-6,9,12,15,18-enoyl-CoA (6Z,9Z,12Z,15Z,18Z)-3-Oxotetracosapenta-6,9,12,15,18-enoyl-CoA C45H67N7O18P3S 1118 ModelSEED -3 1 0 null 0 -668.41 4.53051 null null null CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O UIAGUJIMVQPSDP-QOJZHLSOSA-J HMDB60315 76367;76449;80483 InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,31-32,34,38-40,44,56-57H,4-7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/b9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C16389 CPD-18494 cpd15096 MNXM1983 (S)-2-(Hydroxymethyl)glutarate (S)-2-(Hydroxymethyl)glutarate C6H8O5 160 ModelSEED -2 1 0 null 0 -197.76 0.397427 null null null OC[CH](C(=O)[O-])CCC(=O)[O-] XPQIPNORJZZYPV-UHFFFAOYSA-L 49076;49077;58777 InChI=1S/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/p-2 C16390 CPD-9438 cpd15097 MNXM3440 Trinitrotoluene Trinitrotoluene C7H5N3O6 227 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)C SPSSULHKWOKEEL-UHFFFAOYSA-N 46053;19337;46051 InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3 C16391 CPD-9138 cpd15098 MNXM1803 4-Hydroxylamino-2,6-dinitrotoluene 4-Hydroxylamino-2,6-dinitrotoluene C7H7N3O5 213 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ONc1cc(N(=O)=O)c(c(c1)N(=O)=O)C HTTDEAQRSCMCQS-UHFFFAOYSA-N 20408 InChI=1S/C7H7N3O5/c1-4-6(9(12)13)2-5(8-11)3-7(4)10(14)15/h2-3,8,11H,1H3 C16392 CPD-10457 cpd15099 MNXM2475 2-Hydroxylamino-4,6-dinitrotoluene 2-Hydroxylamino-4,6-dinitrotoluene C7H7N3O5 213 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ONc1cc(cc(c1C)N(=O)=O)N(=O)=O KONVLHWTMAMGAA-UHFFFAOYSA-N 19644 InChI=1S/C7H7N3O5/c1-4-6(8-11)2-5(9(12)13)3-7(4)10(14)15/h2-3,8,11H,1H3 C16393 CPD-10447 cpd15100 MNXM3497 4-Amino-2,6-dinitrotoluene 4-Amino-2,6-dinitrotoluene C7H7N3O4 197 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1cc(N(=O)=O)c(c(c1)N(=O)=O)C KQRJATLINVYHEZ-UHFFFAOYSA-N 77424;20306 InChI=1S/C7H7N3O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,8H2,1H3 C16394 CPD-10455 cpd15101 MNXM3456 2-Amino-4,6-dinitrotoluene 2-Amino-4,6-dinitrotoluene C7H7N3O4 197 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1cc(N)c(c(c1)N(=O)=O)C IEEJAAUSLQCGJH-UHFFFAOYSA-N 19452 InChI=1S/C7H7N3O4/c1-4-6(8)2-5(9(11)12)3-7(4)10(13)14/h2-3H,8H2,1H3 C16395 CPD-10450 cpd15102 MNXM2914 2,4-Diamino-6-nitrotoluene 2,4-Diamino-6-nitrotoluene C7H9N3O2 167 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1cc(N)c(c(c1)N(=O)=O)C DFZSBQYOXAUYCB-UHFFFAOYSA-N HMDB60362 19342 InChI=1S/C7H9N3O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,8-9H2,1H3 C16396 cpd15103 MNXM6684 2,6-Diamino-4-nitrotoluene 2,6-Diamino-4-nitrotoluene C7H9N3O2 167 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1cc(N)c(c(c1)N)C SPOWAUDUGZVURQ-UHFFFAOYSA-N 19389 InChI=1S/C7H9N3O2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,8-9H2,1H3 C16397 cpd15104 MNXM5456 2-Amino-4-nitrotoluene 2-Amino-4-nitrotoluene C7H8N2O2 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1ccc(c(c1)N)C DSBIJCMXAIKKKI-UHFFFAOYSA-N 66891 InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3 C16398 cpd15105 MNXM6678 2,4-Diamino-6-hydroxylaminotoluene 2,4-Diamino-6-hydroxylaminotoluene C7H11N3O 153 ModelSEED 0 1 0 null 0 7.09 1.54253 null null null ONc1cc(N)cc(c1C)N DAAYGLKRMDTNSS-UHFFFAOYSA-N 19341 InChI=1S/C7H11N3O/c1-4-6(9)2-5(8)3-7(4)10-11/h2-3,10-11H,8-9H2,1H3 C16399 cpd15106 MNXM4267 2,4,6-Triaminotoluene 2,4,6-Triaminotoluene C7H11N3 137 ModelSEED 0 1 0 null 0 40.13 1.62668 null null null Nc1cc(N)c(c(c1)N)C YYDRNPOEMZZTPM-UHFFFAOYSA-N 19332 InChI=1S/C7H11N3/c1-4-6(9)2-5(8)3-7(4)10/h2-3H,8-10H2,1H3 C16400 cpd15107 MNXM6677 2-Methylphloroglucinol 2-Methylphloroglucinol C7H8O3 140 ModelSEED 0 1 0 null 0 -90.49 1.34273 null null null Oc1cc(O)c(c(c1)O)C BPHYZRNTQNPLFI-UHFFFAOYSA-N 19336 InChI=1S/C7H8O3/c1-4-6(9)2-5(8)3-7(4)10/h2-3,8-10H,1H3 C16401 cpd15108 MNXM5440 2,4-Dihydroxylamino-6-nitrotoluene 2,4-Dihydroxylamino-6-nitrotoluene C7H9N3O4 199 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ONc1cc(NO)c(c(c1)N(=O)=O)C CJOXQEXJXBLWDP-UHFFFAOYSA-N 19357 InChI=1S/C7H9N3O4/c1-4-6(9-12)2-5(8-11)3-7(4)10(13)14/h2-3,8-9,11-12H,1H3 C16402 cpd15109 MNXM5539 4-Amino-2-hydroxylamino-6-nitrotoluene 4-Amino-2-hydroxylamino-6-nitrotoluene C7H9N3O3 183 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ONc1cc(N)cc(c1C)N(=O)=O VQMWRUKXHJGSIE-UHFFFAOYSA-N 20307 InChI=1S/C7H9N3O3/c1-4-6(9-11)2-5(8)3-7(4)10(12)13/h2-3,9,11H,8H2,1H3 C16403 cpd15110 MNXM5901 Pinocembrin chalcone Pinocembrin chalcone C15H12O4 256 ModelSEED 0 1 0 null 0 -65.96 2.06222 null null null Oc1cc(O)c(c(c1)O)C(=O)/C=C/c1ccccc1 LOYXTWZXLWHMBX-VOTSOKGWSA-M 80484 InChI=1S/C15H12O4/c16-11-8-13(18)15(14(19)9-11)12(17)7-6-10-4-2-1-3-5-10/h1-9,16,18-19H/p-1/b7-6+ C16404 CPD-6993 cpd15111 MNXM5784 Homoeriodictyol chalcone Homoeriodictyol chalcone C16H14O6 302 ModelSEED 0 1 0 null 0 -130.27 2.53171 null null null COc1cc(/C=C/C(=O)c2c(O)cc(cc2O)O)ccc1O WQWVIIRCVOZVPN-HWKANZROSA-M 80485 InChI=1S/C16H14O6/c1-22-15-6-9(2-4-11(15)18)3-5-12(19)16-13(20)7-10(17)8-14(16)21/h2-8,17-18,20-21H,1H3/p-1/b5-3+ C16405 cpd15112 MNXM8388 Phlorizin chalcone Phlorizin chalcone C21H22O10 434 ModelSEED 0 1 0 null 0 -263.92 2.80312 null null null OC[C@H]1O[C@@H](Oc2cc(O)cc(c2C(=O)/C=C/c2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O WQCWELFQKXIPCN-JSYAWONVSA-M 80486 InChI=1S/C21H22O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-8,16,18-24,26-29H,9H2/p-1/b6-3+/t16-,18-,19+,20-,21-/m1/s1 C16406 cpd15113 MNXM5947 THC 4'-glucoside THC 4'-glucoside C21H22O10 434 ModelSEED 0 1 0 null 0 -263.92 2.80312 null null null OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O ZYUSTWOCCKABCY-JSYAWONVSA-M 66906;77978 InChI=1S/C21H22O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-8,16,18-23,25-29H,9H2/p-1/b6-3+/t16-,18-,19+,20-,21-/m1/s1 C16407 CPD-8632 cpd15114 MNXM4767 PHC 4'-O-glucoside PHC 4'-O-glucoside C21H22O11 450 ModelSEED 0 1 0 null 0 -303.4 3.02447 null null null OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O GZTXEEPKLNRIEL-LYXDKPSQSA-M 66904;77622 InChI=1S/C21H22O11/c22-8-16-18(28)19(29)20(30)21(32-16)31-10-6-14(26)17(15(27)7-10)12(24)4-2-9-1-3-11(23)13(25)5-9/h1-7,16,18-23,25-30H,8H2/p-1/b4-2+/t16-,18-,19+,20-,21-/m1/s1 C16408 CPD-8633 cpd15115 MNXM6181 Aureusidin 6-O-glucoside Aureusidin 6-O-glucoside C21H20O11 448 ModelSEED 0 1 0 null 0 -281.26 3.86386 null null null OC[C@H]1O[C@@H](Oc2cc3O/C(=C\c4ccc(c(c4)O)O)/C(=O)c3c(c2)O)[C@@H]([C@H]([C@@H]1O)O)O AMJCTDBATIKENQ-YRDFTBLNSA-N 66905 InChI=1S/C21H20O11/c22-7-15-18(27)19(28)20(29)21(32-15)30-9-5-12(25)16-13(6-9)31-14(17(16)26)4-8-1-2-10(23)11(24)3-8/h1-6,15,18-25,27-29H,7H2/b14-4-/t15-,18-,19+,20-,21-/m1/s1 C16409 CPD-8634 cpd15116 MNXM8346 Bracteatin 6-O-glucoside Bracteatin 6-O-glucoside C21H20O12 464 ModelSEED 0 1 0 null 0 -320.74 4.00796 null null null OC[C@H]1O[C@@H](Oc2cc3O/C(=C\c4cc(O)c(c(c4)O)O)/C(=O)c3c(c2)O)[C@@H]([C@H]([C@@H]1O)O)O SFXSFWVZPKEDPA-KJOZQHLTSA-N 66907 InChI=1S/C21H20O12/c22-6-14-18(28)19(29)20(30)21(33-14)31-8-4-9(23)15-12(5-8)32-13(17(15)27)3-7-1-10(24)16(26)11(25)2-7/h1-5,14,18-26,28-30H,6H2/b13-3-/t14-,18-,19+,20-,21-/m1/s1 C16410 CPD-8635 cpd15117 MNXM8135 4,4',6,6'-Tetranitro-2,2'-azoxytoluene 4,4',6,6'-Tetranitro-2,2'-azoxytoluene C14H10N6O9 406 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1cc(/N=N(\O)/c2cc(cc(c2C)N(=O)=O)N(=O)=O)c(c(c1)N(=O)=O)C CSQSPVBKKCHHDS-NXVVXOECSA-N 20260 InChI=1S/C14H10N6O9/c1-7-11(3-9(17(22)23)5-13(7)19(26)27)15-16(21)12-4-10(18(24)25)6-14(8(12)2)20(28)29/h3-6H,1-2H3/b16-15- C16411 cpd15118 MNXM6674 2,4',6,6'-Tetranitro-2',4-azoxytoluene 2,4',6,6'-Tetranitro-2',4-azoxytoluene C14H10N6O9 406 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O/N(=N\c1cc(cc(c1C)N(=O)=O)N(=O)=O)/c1cc(N(=O)=O)c(c(c1)N(=O)=O)C XDCFBFUDTDVION-NXVVXOECSA-N 80487 InChI=1S/C14H10N6O9/c1-7-11(3-10(17(22)23)6-12(7)18(24)25)15-16(21)9-4-13(19(26)27)8(2)14(5-9)20(28)29/h3-6H,1-2H3/b16-15- C16412 cpd15119 MNXM8036 2,2',6,6'-Tetranitro-4,4'-azoxytoluene 2,2',6,6'-Tetranitro-4,4'-azoxytoluene C14H10N6O9 406 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O/N(=N\c1cc(N(=O)=O)c(c(c1)N(=O)=O)C)/c1cc(N(=O)=O)c(c(c1)N(=O)=O)C JZBHIQAXJAFHNP-NXVVXOECSA-N 19279 InChI=1S/C14H10N6O9/c1-7-11(17(22)23)3-9(4-12(7)18(24)25)15-16(21)10-5-13(19(26)27)8(2)14(6-10)20(28)29/h3-6H,1-2H3/b16-15- C16413 cpd15120 MNXM9793 4-Amino-6-hydroxylamino-3-methyl-2-nitrophenol 4-Amino-6-hydroxylamino-3-methyl-2-nitrophenol C7H9N3O4 199 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ONc1cc(N)c(c(c1O)N(=O)=O)C FKJGBYBJSUZHRW-UHFFFAOYSA-N 19463 InChI=1S/C7H9N3O4/c1-3-4(8)2-5(9-12)7(11)6(3)10(13)14/h2,9,11-12H,8H2,1H3 C16414 cpd15121 MNXM6919 5-Deoxyleucopelargonidin 5-Deoxyleucopelargonidin C15H14O5 274 ModelSEED 0 1 0 null 0 -119.18 2.19797 null null null Oc1ccc(cc1)[C@H]1Oc2cc(O)ccc2[C@@H]([C@@H]1O)O NTLUSUFJOUMRLA-SOUVJXGZSA-N 80488 InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,13-19H/t13-,14-,15+/m0/s1 C16415 cpd15122 MNXM5716 Desmethylxanthohumol Desmethylxanthohumol C20H20O5 340 ModelSEED 0 1 0 null 0 -80.6 2.59509 null null null CC(=CCc1c(O)cc(c(c1O)C(=O)/C=C/c1ccc(cc1)O)O)C FUSADYLVRMROPL-UXBLZVDNSA-M HMDB30610 134302;80489 InChI=1S/C20H20O5/c1-12(2)3-9-15-17(23)11-18(24)19(20(15)25)16(22)10-6-13-4-7-14(21)8-5-13/h3-8,10-11,21,23-25H,9H2,1-2H3/p-1/b10-6+ C16416 CPD-7120 cpd15123 MNXM9236 Xanthohumol Xanthohumol C21H22O5 354 ModelSEED 0 1 0 null 0 -65.95 2.61711 null null null COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1)O)O)CC=C(C)C ORXQGKIUCDPEAJ-YRNVUSSQSA-M HMDB37479 134289;66331;94745 InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/p-1/b11-7+ C16417 CPD-7119 cpd15124 MNXM12699 Pinobanksin 3-O-acetate Pinobanksin 3-O-acetate C17H14O6 314 ModelSEED 0 1 0 null 0 -151.62 2.17718 null null null CC(=O)O[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccccc1 BJYHZSNSMVEQEH-SJORKVTESA-N 80490 InChI=1S/C17H14O6/c1-9(18)22-17-15(21)14-12(20)7-11(19)8-13(14)23-16(17)10-5-3-2-4-6-10/h2-8,16-17,19-20H,1H3/t16-,17+/m1/s1 C16418 cpd15125 MNXM9030 Pinostrobin Pinostrobin C16H14O4 270 ModelSEED 0 1 0 null 0 -59.68 2.14521 null null null COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccccc1 ORJDDOBAOGKRJV-AWEZNQCLSA-N 80491;94054 InChI=1S/C16H14O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-8,14,17H,9H2,1H3/t14-/m0/s1 C16419 CPD-7028 cpd15126 MNXM10166 4-Acetamido-2-amino-6-nitrotoluene 4-Acetamido-2-amino-6-nitrotoluene C9H11N3O3 209 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)Nc1cc(N)c(c(c1)N(=O)=O)C VVBFFAYCAFLAAG-UHFFFAOYSA-N HMDB60384 20302 InChI=1S/C9H11N3O3/c1-5-8(10)3-7(11-6(2)13)4-9(5)12(14)15/h3-4H,10H2,1-2H3,(H,11,13) C16420 cpd15127 MNXM40472 AI-2 AI-2 C5H10BO7 193 ModelSEED 3 1 0 null 0 10000000 10000000 null null null O[C@H]1CO[C@]2([C@]1(O)O[B-](O2)(O)O)C ACKRRKSNOOISSG-VPENINKCSA-N 40646 InChI=1S/C5H10BO7/c1-4-5(8,3(7)2-11-4)13-6(9,10)12-4/h3,7-10H,2H2,1H3/q-1/t3-,4+,5+/m0/s1 C16421 CPD-10777 cpd15128 MNXM4612 Hesperetin 7-O-glucoside Hesperetin 7-O-glucoside C22H24O11 464 ModelSEED 0 1 0 null 0 -297.12 3.28968 null null null OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O ADSYMQORONDIDD-ZJHVPRRPSA-N HMDB30747 59015 InChI=1S/C22H24O11/c1-30-14-3-2-9(4-11(14)24)15-7-13(26)18-12(25)5-10(6-16(18)32-15)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,15,17,19-25,27-29H,7-8H2,1H3/t15-,17+,19+,20-,21+,22+/m0/s1 C16422 cpd15129 MNXM7589 Naringin chalcone Naringin chalcone C27H32O14 580 ModelSEED 0 1 0 null 0 -386.17 3.84926 null null null OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O IXVXIWLKOMVSFY-GOZPEMRWSA-M 80492 InChI=1S/C27H32O14/c1-11-20(33)22(35)24(37)26(38-11)41-25-23(36)21(34)18(10-28)40-27(25)39-14-8-16(31)19(17(32)9-14)15(30)7-4-12-2-5-13(29)6-3-12/h2-9,11,18,20-29,31-37H,10H2,1H3/p-1/b7-4+/t11-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 C16423 cpd15130 MNXM3671 Isopentenyl-ATP Isopentenyl-ATP C15H21N5O13P3 572 ModelSEED -3 1 0 null 0 -642.57 3.11461 null null null CC(=CCNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])C OPLVZTYVQUWKHB-SDBHATRESA-J 71679;73532 InChI=1S/C15H24N5O13P3/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(31-15)5-30-35(26,27)33-36(28,29)32-34(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,28,29)(H,16,17,18)(H2,23,24,25)/p-4/t9-,11-,12-,15-/m1/s1 C16424 CPD-4201 cpd15131 MNXM2845 Isopentenyl-ADP Isopentenyl-ADP C15H21N5O10P2 493 ModelSEED -2 1 0 null 0 -434.57 3.10743 null null null CC(=CCNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(O)[O-])[O-])C VXMXKDAHJURHEN-SDBHATRESA-K 71678;73533 InChI=1S/C15H23N5O10P2/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(29-15)5-28-32(26,27)30-31(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,16,17,18)(H2,23,24,25)/p-3/t9-,11-,12-,15-/m1/s1 C16426 CPD-4203 cpd15132 MNXM3661 Isopentenyl adenosine Isopentenyl adenosine C15H21N5O4 335 ModelSEED 0 1 0 null 0 -14.07 3.11374 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCC=C(C)C USVMJSALORZVDV-SDBHATRESA-N 62881 InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 C16427 CPD-4207 cpd15133 MNXM5963 trans-Zeatin riboside triphosphate trans-Zeatin riboside triphosphate C15H21N5O14P3 588 ModelSEED -3 1 0 null 0 -678.8 3.12779 null null null OC/C(=C/CNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])/C AOFQQLZNDSBFLN-HNNGNKQASA-J 71938;87953 InChI=1S/C15H24N5O14P3/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(32-15)5-31-36(27,28)34-37(29,30)33-35(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,27,28)(H,29,30)(H,16,17,18)(H2,24,25,26)/p-4/b8-2+/t9-,11-,12-,15-/m1/s1 C16428 CPD-4202 cpd15134 MNXM3721 trans-Zeatin riboside diphosphate trans-Zeatin riboside diphosphate C15H21N5O11P2 509 ModelSEED -2 1 0 null 0 -470.8 3.12065 null null null OC/C(=C/CNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(O)[O-])[O-])/C MXFPFNSSZYNJGX-HNNGNKQASA-K 71875;87950 InChI=1S/C15H23N5O11P2/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(30-15)5-29-33(27,28)31-32(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,27,28)(H,16,17,18)(H2,24,25,26)/p-3/b8-2+/t9-,11-,12-,15-/m1/s1 C16429 CPD-4204 cpd15135 MNXM7819 trans-Zeatin riboside monoiphosphate trans-Zeatin riboside monoiphosphate C15H21N5O8P 430 ModelSEED -1 1 0 null 0 -262.8 3.11826 null null null null cpd15136 MNXM2871 trans-Zeatin riboside trans-Zeatin riboside C15H21N5O5 351 ModelSEED 0 1 0 null 0 -50.3 3.132 null null null OC/C(=C/CNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO)/C GOSWTRUMMSCNCW-HNNGNKQASA-N 71693 InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1 C16431 CPD-4208 cpd15137 MNXM10316 5-Hydroxyectoine 5-Hydroxyectoine C6H10N2O3 158 ModelSEED 0 1 0 null 0 -93.14 1.33543 null null null [O-]C(=O)[C@@H]1[C@@H](O)CNC(=[NH+]1)C KIIBBJKLKFTNQO-WHFBIAKZSA-N 49432;63524;85413 InChI=1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/t4-,5-/m0/s1 C16432 cpd15139 MNXM14190 cll_95 Isoleucine C6H13NO2 131 ModelSEED 0 1 0 null 0 -84.87 0.446773 null null null CC[CH]([CH](C(=O)[O-])[NH3+])C AGPKZVBTJJNPAG-UHFFFAOYSA-N HMDB33923 38264 InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) C16434 cpd15140 MNXM114 cll_484 Proline C5H8NO2 114 ModelSEED -1 1 0 null 0 -62.54 0.943971 null null null [O-]C(=O)[CH]1CCC[NH2+]1 ONIBWKKTOPOVIA-BYPYZUCNSA-N HMDB00162 113538;352033;379717 17203;13154;184637;21373;42067;45040;45100;45159;6286;26271;32862;32864;32871;32872;60039;58054 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 C00148;C16435 pro__L PRO cpd15141 MNXM199 cll_96 Valine C5H11NO2 117 ModelSEED 0 1 0 null 0 -86.49 0.43806 null null null [NH3+][CH](C(=O)[O-])C(C)C KZSNJWFQEVHDMF-BYPYZUCNSA-N HMDB00883;HMDB34366 113540;29702 16414;13186;21417;46282;46376;46418;46484;6321;27266;32851;32852;32859;32860;57762;87977 InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 C00183;C16436 val__L VAL cpd15142 MNXM147 cll_443 Asparagine C4H8N2O3 132 ModelSEED 0 1 0 null 0 -123.31 0.587299 null null null NC(=O)C[CH](C(=O)[O-])[NH3+] DCXYFEDJOCDNAF-REOHCLBHSA-N HMDB00168 29642;379703 17196;13083;21242;40902;6191;22653;32650;32651;32660;32661;58048 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 C00152;C16438 asn__L ASN cpd15143 MNXM140 cll_94 Leucine C6H13NO2 131 ModelSEED 0 1 0 null 0 -84.87 0.446773 null null null [NH3+][CH](C(=O)[O-])CC(C)C ROHFNLRQFUQHCH-YFKPBYRVSA-N HMDB00687;HMDB62203 113580;29588;351964 15603;10866;13131;21348;43646;43695;43733;43814;6260;25017;32619;32620;32627;32628;57427 InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 C00123;C16439 leu__L LEU cpd15145 MNXM722804 cis-Zeatin riboside monophosphate cis-Zeatin riboside monophosphate C15H21N5O8P 430 ModelSEED -1 1 0 null 0 -262.8 3.11826 null null null OC/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-])/C IRILMCCKFANGJQ-BAJUWZQUSA-L 80493 InChI=1S/C15H22N5O8P/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(28-15)5-27-29(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,16,17,18)(H2,24,25,26)/p-2/b8-2-/t9-,11-,12-,15-/m1/s1 C16441 CPD-4443 cpd15146 MNXM42782 Asbestos Asbestos null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 46661 C16442 cpd15147 MNXM16719 trans-Zeatin-7-beta-D-glucoside trans-Zeatin-7-beta-D-glucoside C16H23N5O6 381 ModelSEED 0 1 0 null 0 -86.96 3.22059 null null null OC/C(=C/CNc1ncnc2c1n(cn2)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)/C HTDHRCLVWUEXIS-HNVSNYHQSA-N HMDB12201 80494 InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1 C16443 CPD-4618 cpd15148 MNXM43520 Benzidine Benzidine C12H12N2 184 ModelSEED 0 1 0 null 0 71.32 1.81556 null null null Nc1ccc(cc1)c1ccc(cc1)N HFACYLZERDEVSX-UHFFFAOYSA-N HMDB41835 80495 InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 C16444 cpd15149 MNXM6250 Dihydrozeatin riboside monophosphate Dihydrozeatin riboside monophosphate C15H23N5O8P 432 ModelSEED -1 1 0 null 0 -284.6 3.09631 null null null OC[CH](CCNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-])C PHZVBJISZSHIRV-YXYADJKSSA-L 80496 InChI=1S/C15H24N5O8P/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(28-15)5-27-29(24,25)26/h6-9,11-12,15,21-23H,2-5H2,1H3,(H,16,17,18)(H2,24,25,26)/p-2/t8?,9-,11-,12-,15-/m1/s1 C16445 cpd15150 MNXM46387 Chlornaphazine Chlornaphazine C14H15Cl2N 267 ModelSEED 0 1 0 null 0 48.891 2.62139 null null null ClCCN(c1ccc2c(c1)cccc2)CCCl XCDXSSFOJZZGQC-UHFFFAOYSA-N 80497 InChI=1S/C14H15Cl2N/c15-7-9-17(10-8-16)14-6-5-12-3-1-2-4-13(12)11-14/h1-6,11H,7-10H2 C16446 cpd15151 MNXM5720 Dihydrozeatin riboside Dihydrozeatin riboside C15H23N5O5 353 ModelSEED 0 1 0 null 0 -72.1 3.11014 null null null OC[CH](CCNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO)C DBVVQDGIJAUEAZ-YXYADJKSSA-N 80498 InChI=1S/C15H23N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h6-9,11-12,15,21-24H,2-5H2,1H3,(H,16,17,18)/t8?,9-,11-,12-,15-/m1/s1 C16447 cpd15152 MNXM8548 Dihydrozeatin-O-glucoside Dihydrozeatin-O-glucoside C16H25N5O6 383 ModelSEED 0 1 0 null 0 -106.38 3.18774 null null null OC[C@H]1O[C@@H](OC[CH](CCNc2ncnc3c2[nH]cn3)C)[C@@H]([C@H]([C@@H]1O)O)O QRZHDHJUYBONQQ-UFZVAZPKSA-N HMDB12214 80499 InChI=1S/C16H25N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h6-9,11-13,16,22-25H,2-5H2,1H3,(H2,17,18,19,20,21)/t8?,9-,11-,12+,13-,16-/m1/s1 C16448 CPD-4617 cpd15153 MNXM39626 cis-Zeatin riboside cis-Zeatin riboside C15H21N5O5 351 ModelSEED 0 1 0 null 0 -50.3 3.132 null null null OC/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO)/C GOSWTRUMMSCNCW-BAJUWZQUSA-N 20833;80500;20838 InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2-/t9-,11-,12-,15-/m1/s1 C16449 CPD-4442 cpd15154 MNXM44949 1,3-Butadiene 1,3-Butadiene C4H6 54 ModelSEED 0 1 0 null 0 38.2 1.24395 null null null C=CC=C KAKZBPTYRLMSJV-UHFFFAOYSA-N HMDB41792 39478;39479 InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2 C16450 BUTADIENE cpd15155 MNXM94700 Coal-tar pitches Coal-tar pitches null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd15156 MNXM62886 NNN NNN C9H11N3O 177 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=NN1CCC[CH]1c1cccnc1 XKABJYQDMJTNGQ-UHFFFAOYSA-N HMDB41940 80502 InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2 C16452 cpd15157 MNXM5537 NNK (carcinogen) NNK (carcinogen) C10H13N3O2 207 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=NN(CCCC(=O)c1cccnc1)C FLAQQSHRLBFIEZ-UHFFFAOYSA-N HMDB11603 32692 InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3 C16453 cpd15158 MNXM80566 Radon-222 Radon-222 Rn 1 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [222Rn] SYUHGPGVQRZVTB-UHFFFAOYSA-N 33314;33491;33492;33493;49997 InChI=1S/Rn C16454 cpd15159 MNXM80563 Radium-224 Radium-224 Ra 1 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [224Ra] DQXWBJUMYKQGMA-XFAAJJICSA-N 80503;80504;80505 InChI=1S/Ra.2H/i1-2;; C16455;C16456;C16457 cpd15160 MNXM80563 Radium-226 Radium-226 Ra 1 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null DQXWBJUMYKQGMA-XFAAJJICSA-N 80503;80504;80505 InChI=1S/Ra.2H/i1-2;; C16455;C16456;C16457 cpd15161 MNXM80563 Radium-228 Radium-228 Ra 1 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null DQXWBJUMYKQGMA-XFAAJJICSA-N 80503;80504;80505 InChI=1S/Ra.2H/i1-2;; C16455;C16456;C16457 cpd15162 MNXM81967 Shale oils Shale oils null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80506 C16458 cpd15163 MNXM82083 Quartz Quartz O2Si 60 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 46727 C16459 cpd15164 MNXM43715 Beryllium Beryllium Be 1 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [Be] RWASOQSEFLDYLC-UHFFFAOYSA-N 33787 InChI=1S/Be.2H C16460 cpd15165 MNXM5766 Geranic acid Geranic acid C10H15O2 167 ModelSEED -1 1 0 null 0 -35.36 1.03096 null null null CC(=CCC/C(=C/C(=O)[O-])/C)C ZHYZQXUYZJNEHD-VQHVLOKHSA-M HMDB36103 67260;67264 InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/p-1/b9-7+ C16461 CPD-7618 cpd15166 MNXM4528 Citronellate Citronellate C10H17O2 169 ModelSEED -1 1 0 null 0 -55.61 0.652563 null null null C[CH](CC(=O)[O-])CCC=C(C)C GJWSUKYXUMVMGX-UHFFFAOYSA-M HMDB35837 80507 InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)/p-1 C16462 Citronellates cpd15167 MNXM2218 cdiGMP cdiGMP C20H22N10O14P2 688 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H]2OP(=O)([O-])OC[C@H]3O[C@H]([C@@H]([C@@H]3OP(=O)(OC[C@H]2O[C@H]1n1cnc2c1nc(N)[nH]c2=O)[O-])O)n1cnc2c1nc(N)[nH]c2=O PKFDLKSEZWEFGL-MHARETSRSA-L 49537;47036;49535;58805 InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/p-2/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 C16463 C-DI-GMP cpd15168 MNXM5095 Citronellyl-CoA Citronellyl-CoA C31H49N7O17P3S 916 ModelSEED -3 1 0 null 0 -754.69 3.6487 null null null C[CH](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)CCC=C(C)C VDDADDVBKMQECN-PBCNVRCISA-J 80508 InChI=1S/C31H52N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,16-17,19-20,24-26,30,41-42H,6,8-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/t19?,20-,24-,25-,26?,30-/m1/s1 C16464 CPD-12896 cpd15169 MNXM2234 trans-Geranyl-CoA trans-Geranyl-CoA C31H47N7O17P3S 914 ModelSEED -3 1 0 null 0 -734.44 3.71628 null null null O=C(NCCSC(=O)/C=C(/CCC=C(C)C)\C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O FWLPCGPDGSQPGT-WJGFBNMQSA-J 15523;14298;24222;5330;57377;80509 InChI=1S/C31H50N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,13,16-17,20,24-26,30,41-42H,6,8-12,14-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b19-13+/t20-,24-,25-,26+,30-/m1/s1 C16465 CPD-1827 cpd15170 MNXM3199 7-Methyl-3-oxo-6-octenoyl-CoA 7-Methyl-3-oxo-6-octenoyl-CoA C30H45N7O18P3S 916 ModelSEED -3 1 0 null 0 -784.52 3.6555 null null null O=C(NCCSC(=O)CC(=O)CCC=C(C)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O LPMIXVANMSEERY-FUEUKBNZSA-J HMDB60421 52043;71410 InChI=1S/C30H48N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h6,15-16,19,23-25,29,41-42H,5,7-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t19-,23-,24-,25+,29-/m1/s1 C16466 CPD-12897 cpd15171 MNXM11116 cis-Prenyl-tRNA cis-Prenyl-tRNA null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])COP(=O)(O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)*)[O-])/C 80510 C16467 Cis-Prenyl-tRNAs cpd15172 MNXM5368 (2E)-5-Methylhexa-2,4-dienoyl-CoA (2E)-5-Methylhexa-2,4-dienoyl-CoA C28H41N7O17P3S 872 ModelSEED -3 1 0 null 0 -741.75 3.67296 null null null O=C(NCCSC(=O)/C=C/C=C(C)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O IFMYVRQEHQTINS-DKIDORRISA-J 80511 InChI=1S/C28H44N7O17P3S/c1-16(2)6-5-7-19(37)56-11-10-30-18(36)8-9-31-26(40)23(39)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-15-34-20-24(29)32-14-33-25(20)35/h5-7,14-15,17,21-23,27,38-39H,8-13H2,1-4H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/b7-5+/t17-,21-,22-,23?,27-/m1/s1 C16468 CPD-12904 cpd15173 MNXM5522 3-Hydroxy-5-methylhex-4-enoyl-CoA 3-Hydroxy-5-methylhex-4-enoyl-CoA C28H43N7O18P3S 890 ModelSEED -3 1 0 null 0 -795.78 3.61093 null null null O=C(NCCSC(=O)C[CH](C=C(C)C)O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O OLZYNLSKRKFUJC-GPZVIVARSA-J HMDB60373 80512 InChI=1S/C28H46N7O18P3S/c1-15(2)9-16(36)10-19(38)57-8-7-30-18(37)5-6-31-26(41)23(40)28(3,4)12-50-56(47,48)53-55(45,46)49-11-17-22(52-54(42,43)44)21(39)27(51-17)35-14-34-20-24(29)32-13-33-25(20)35/h9,13-14,16-17,21-23,27,36,39-40H,5-8,10-12H2,1-4H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t16?,17-,21-,22-,23?,27-/m1/s1 C16469 CPD-12905 cpd15174 MNXM5560 5-Methylhex-4-enoyl-CoA 5-Methylhex-4-enoyl-CoA C28H43N7O17P3S 874 ModelSEED -3 1 0 null 0 -757.74 3.60622 null null null O=C(NCCSC(=O)CCC=C(C)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O BEYYLHUMFMWPLH-AXEMQUGESA-J 80513 InChI=1S/C28H46N7O17P3S/c1-16(2)6-5-7-19(37)56-11-10-30-18(36)8-9-31-26(40)23(39)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-15-34-20-24(29)32-14-33-25(20)35/h6,14-15,17,21-23,27,38-39H,5,7-13H2,1-4H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,21-,22-,23?,27-/m1/s1 C16470 CPD-12902 cpd15175 MNXM5558 5-Methyl-3-oxo-4-hexenoyl-CoA 5-Methyl-3-oxo-4-hexenoyl-CoA C28H41N7O18P3S 888 ModelSEED -3 1 0 null 0 -789.31 3.62955 null null null O=C(NCCSC(=O)CC(=O)C=C(C)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O ZFKZVSUJTDSJEY-AXEMQUGESA-J HMDB60399 80514 InChI=1S/C28H44N7O18P3S/c1-15(2)9-16(36)10-19(38)57-8-7-30-18(37)5-6-31-26(41)23(40)28(3,4)12-50-56(47,48)53-55(45,46)49-11-17-22(52-54(42,43)44)21(39)27(51-17)35-14-34-20-24(29)32-13-33-25(20)35/h9,13-14,17,21-23,27,39-40H,5-8,10-12H2,1-4H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t17-,21-,22-,23?,27-/m1/s1 C16471 CPD-12906 cpd15176 MNXM4986 3-Fluorocatechol 3-Fluorocatechol C6H5FO2 128 ModelSEED 0 1 0 null 0 -90.36 1.64751 null null null Oc1c(O)cccc1F DXOSJQLIRGXWCF-UHFFFAOYSA-N 39876 InChI=1S/C6H5FO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H C16472 CPD-10613 cpd15177 MNXM4363 4-Fluorocatechol 4-Fluorocatechol C6H5FO2 128 ModelSEED 0 1 0 null 0 -90.36 1.64751 null null null Fc1ccc(c(c1)O)O NFWGQJUHSAGJBE-UHFFFAOYSA-N 80515 InChI=1S/C6H5FO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H C16473 cpd15178 MNXM6796 3-Fluoro-cis,cis-muconate 3-Fluoro-cis,cis-muconate C6H3FO4 158 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C=C\C(=C/C(=O)[O-])\F OZSAECPLLVFZIE-BXTBVDPRSA-L 80516 InChI=1S/C6H5FO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/p-2/b2-1-,4-3+ C16474 cpd15179 MNXM5463 2-Fluoro-cis,cis-muconate 2-Fluoro-cis,cis-muconate C6H3FO4 158 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C=C\C=C(/C(=O)[O-])\F PTYIDKBTGREHJW-HSFFGMMNSA-L 80517 InChI=1S/C6H5FO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/p-2/b3-1-,4-2+ C16475 CPD-10879 cpd15180 MNXM6880 4-Fluoromuconolactone 4-Fluoromuconolactone C6H4FO4 159 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC1(F)C=CC(=O)O1 JWTRAEIUKUKVDW-UHFFFAOYSA-M HMDB60386 80518 InChI=1S/C6H5FO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)/p-1 C16476 cpd15181 MNXM5339 5-Fluoromuconolactone 5-Fluoromuconolactone C6H4FO4 159 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1CC=C(O1)[CH](C(=O)[O-])F DWHMNYCYOJZKKQ-UHFFFAOYSA-M HMDB60395 80519 InChI=1S/C6H4FO4/c7-5(6(9)10)3-1-2-4(8)11-3/h1-2,5H,(H,9,10)/q-1/p-1 C16477 cpd15182 MNXM6798 3-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate 3-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate C7H6FO4 173 ModelSEED -1 1 0 null 0 10000000 10000000 null null null FC1=CC=C[C@]([C@H]1O)(O)C(=O)[O-] QDUOLNJDJPSHJC-CAHLUQPWSA-M 80520 InChI=1S/C7H7FO4/c8-4-2-1-3-7(12,5(4)9)6(10)11/h1-3,5,9,12H,(H,10,11)/p-1/t5-,7+/m0/s1 C16478 cpd15183 MNXM6920 5-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate 5-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate C7H6FO4 173 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@]1(O)C=C(F)C=C[C@H]1O SFLUOXSDNSKORB-VDTYLAMSSA-M 80521 InChI=1S/C7H7FO4/c8-4-1-2-5(9)7(12,3-4)6(10)11/h1-3,5,9,12H,(H,10,11)/p-1/t5-,7+/m1/s1 C16479 cpd15184 MNXM6879 4-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate 4-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate C7H6FO4 173 ModelSEED -1 1 0 null 0 10000000 10000000 null null null FC1=C[C@@H]([C@@](C=C1)(O)C(=O)[O-])O RYKXNMUZCDQGJN-CAHLUQPWSA-M 80522 InChI=1S/C7H7FO4/c8-4-1-2-7(12,6(10)11)5(9)3-4/h1-3,5,9,12H,(H,10,11)/p-1/t5-,7+/m0/s1 C16480 cpd15185 MNXM6949 6-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate 6-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate C7H6FO4 173 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@]1(O)[C@@H](O)C=CC=C1F MRJAXZUNYLKGBV-CAHLUQPWSA-M 80523 InChI=1S/C7H7FO4/c8-4-2-1-3-5(9)7(4,12)6(10)11/h1-3,5,9,12H,(H,10,11)/p-1/t5-,7+/m0/s1 C16481 cpd15186 MNXM6704 2-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate 2-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate C7H6FO4 173 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@]1(O)C=CC=C[C@@]1(O)F NFSYZVMLOFNIDD-BQBZGAKWSA-M 80524 InChI=1S/C7H7FO4/c8-7(12)4-2-1-3-6(7,11)5(9)10/h1-4,11-12H,(H,9,10)/p-1/t6-,7-/m0/s1 C16482 cpd15187 MNXM6878 4-Fluorocyclohexadiene-cis,cis-1,2-diol 4-Fluorocyclohexadiene-cis,cis-1,2-diol C6H7FO2 130 ModelSEED 0 1 0 null 0 10000000 10000000 null null null FC1=C[C@H]([C@H](C=C1)O)O KJQRLBXFCIICPR-NTSWFWBYSA-N 80525 InChI=1S/C6H7FO2/c7-4-1-2-5(8)6(9)3-4/h1-3,5-6,8-9H/t5-,6+/m0/s1 C16483 cpd15188 MNXM6611 1-Fluorocyclohexadiene-cis,cis-1,2-diol 1-Fluorocyclohexadiene-cis,cis-1,2-diol C6H7FO2 130 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1C=CC=C[C@]1(O)F AERDYPVCYXMHIV-NTSWFWBYSA-N 80526 InChI=1S/C6H7FO2/c7-6(9)4-2-1-3-5(6)8/h1-5,8-9H/t5-,6+/m0/s1 C16484 cpd15189 MNXM37453 4-Fluorophenol 4-Fluorophenol C6H5FO 112 ModelSEED 0 1 0 null 0 -50.88 1.52249 null null null Oc1ccc(cc1)F 42533 C16485 CPD-18912 cpd15190 MNXM10751 Astaxanthin diester Astaxanthin diester C42H50O6R2 652 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)O[C@H]1CC(C)(C)C(=C(C1=O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)OC(=O)*)\C)\C)/C)/C 80527 C16486 cpd15192 MNXM90149 12dgr_SC 1,2-Diacylglycerol, yeast-specific C5H6O5R2 148 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd15193 MNXM91820 1agly3p_SC 1-Acyl-glycerone 3-phosphate, yeast-specific C4H5O7PR 197 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd15197 MNXM35167 2hhxdal 2-Hydroxy-hexadecanal C16H32O2 256 ModelSEED 0 1 0 null 0 -49.41 1.1751 null null null null BKBDVQVDRVGXKT-UHFFFAOYSA-N 50626 InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h15-16,18H,2-14H2,1H3 2hhxdal CPD-14766 cpd15198 MNXM5483 2ohph_5 2-Octaprenyl-6-hydroxyphenol (5 repeating units) C36H54O2 518 ModelSEED 0 1 0 null 0 115.91 3.21534 null null null null 2ohph_5 cpd15199 MNXM6753 2ombzl_5 2-Octaprenyl-6-methoxy-1,4-benzoquinol (5 repeating units) C37H56O3 548 ModelSEED 0 1 0 null 0 91.08 3.3568 null null null null 2ombzl_5 cpd15200 MNXM6752 2omhmbl_5 2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol (5 repeating units) C38H58O4 578 ModelSEED 0 1 0 null 0 49.97 3.66445 null null null null 2omhmbl_5 cpd15201 MNXM6754 2ommbl_5 2-Octaprenyl3-methyl-6-methoxy-1,4-benzoquinol (5 repeating units) C38H58O3 562 ModelSEED 0 1 0 null 0 89.45 3.50589 null null null null 2ommbl_5 cpd15202 MNXM4300 2omph_5 2-Octaprenyl-6-methoxyphenol (5 repeating units) C37H56O2 532 ModelSEED 0 1 0 null 0 130.56 3.26121 null null null null 2omph_5 cpd15203 MNXM6755 2oph_5 2-Octaprenylphenol (5 repeating units) C36H54O 502 ModelSEED 0 1 0 null 0 155.39 3.15311 null null null null 2oph_5 cpd15204 MNXM31746 3hodcoa (S)-3-Hydroxyoctadecanoyl-CoA C39H67N7O18P3S 1046 ModelSEED -3 1 0 null 0 -797.95 3.97035 null null null CCCCCCCCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O WZMAIEGYXCOYSH-SFKGBVSGSA-J 50577;87561 InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/t27-,28+,32+,33+,34-,38+/m0/s1 3hodcoa CPD0-2253 cpd15205 MNXM91798 3hxccoa (S)-3-Hydroxyhexacosyl-CoA C47H83N7O18P3S 1158 ModelSEED -3 1 0 null 0 -784.99 4.34134 null null null null 3hxccoa cpd15207 MNXM36758 3ohxccoa 3-Oxohexacosyl-CoA C47H81N7O18P3S 1156 ModelSEED -3 1 0 null 0 -776.97 4.35022 null null null null VOMUIFOBQMYJPJ-CPIGOPAHSA-J HMDB60241;HMDB62371 390241;548797 52977;52370;52959;73980 InChI=1S/C47H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-34,36,40-42,46,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-4/t36-,40-,41-,42+,46-/m1/s1 3ohxccoa CPD-14274 cpd15208 MNXM8120 3ophb_5 3-Octaprenyl-4-hydroxybenzoate (5 repeating units) C37H53O3 545 ModelSEED -1 1 0 null 0 72.76 3.21881 null null null null cpd15209 MNXM1036 44mctr 4,4-dimethylcholesta-8,14,24-trienol C29H46O 410 ModelSEED 0 1 0 null 0 57.44 6.99681 null null null null LFQXEZVYNCBVDO-PBJLWWPKSA-N HMDB01023;HMDB06924 194644;194681 17813;11920;1743 InChI=1S/C29H46O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,13,20,22,25-26,30H,8,10-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1 C11455 44-DIMETHYL-CHOLESTA-812-24-TRIENOL cpd15210 MNXM913 44mzym 4,4-dimethylzymosterol C29H48O 412 ModelSEED 0 1 0 null 0 42.88 6.88913 null null null null CHGIKSSZNBCNDW-QGBOJXOESA-N 194633;194704 18364;11921;19151;755 InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,20,22-23,25-26,30H,8,10-18H2,1-7H3/t20-,22-,23+,25+,26+,28-,29-/m1/s1 C05108 44-DIMETHYL-824-CHOLESTADIENOL cpd15212 MNXM7449 4mzym_int1 intermediate-methylzymosterol-I C29H45O3 441 ModelSEED -1 1 0 null 0 -36.57 6.87881 null null null null HMDB60146 4mzym_int1 cpd15213 MNXM8744 4mzym_int2 intermediate-methylzymosterol-II C28H44O 396 ModelSEED 0 1 0 null 0 50.76 6.87013 null null null null HMDB60142 4mzym_int2 cpd15217 MNXM81220 alpam S-aminomethyldihydrolipoamide C9H21N2OS2 237 ModelSEED 1 1 0 null 0 -22.464 1.28636 null null null null KALYVIJGKPJBQV-UHFFFAOYSA-O HMDB06239 50622 InChI=1S/C9H20N2OS2/c10-7-14-6-5-8(13)3-1-2-4-9(11)12/h8,13H,1-7,10H2,(H2,11,12)/p+1 alpam cpd15218 MNXM66180 ap4g P1-(5'-adenosyl),P4-(5'-guanosyl) tetraphosphate C20H24N10O20P4 848 ModelSEED -4 1 0 null 0 -916.15 5.70717 null null null null SJXJAXXRDJWRCR-INFSMZHSSA-J 52968 InChI=1S/C20H28N10O20P4/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(33)10(31)6(46-18)1-44-51(36,37)48-53(40,41)50-54(42,43)49-52(38,39)45-2-7-11(32)13(34)19(47-7)30-5-26-9-16(30)27-20(22)28-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H2,21,23,24)(H3,22,27,28,35)/p-4/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 cpd15220 MNXM64020 cer1_24 Ceramide-1 Sphinganine:n-C24:0) C42H85NO3 651 ModelSEED 0 1 0 null 0 -52.4 3.34317 null null null null BPLYVSYSBPLDOA-WVILEFPPSA-N HMDB11768 52961 InChI=1S/C42H85NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h40-41,44-45H,3-39H2,1-2H3,(H,43,46)/t40-,41+/m0/s1 CPD-16352 cpd15221 MNXM63798 cer1_26 Ceramide-1 Sphinganine:n-C26:0) C44H89NO3 679 ModelSEED 0 1 0 null 0 -49.16 3.51405 null null null null NWERZHCPHDHUMO-WZYYJWNZSA-N HMDB11771 52962 InChI=1S/C44H89NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h42-43,46-47H,3-41H2,1-2H3,(H,45,48)/t42-,43+/m0/s1 CPD-16353 cpd15222 MNXM93245 cer2'_24 Ceramide-2' Sphinganine:n-C24:0OH) C42H85NO4 667 ModelSEED 0 1 0 null 0 -90.44 3.28793 null null null null cpd15223 MNXM93246 cer2'_26 Ceramide-2' Sphinganine:n-C26:0OH) C44H89NO4 695 ModelSEED 0 1 0 null 0 -87.2 3.45708 null null null null cpd15224 MNXM64019 cer2_24 Ceramide-2 Phytosphingosine:n-C24:0) C42H85NO4 667 ModelSEED 0 1 0 null 0 -90.44 3.28793 null null null null ZESJDNWGTANZCC-LFVSMIGWSA-N 52979;52418;52963 InChI=1S/C42H85NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(46)43-39(38-44)42(47)40(45)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-40,42,44-45,47H,3-38H2,1-2H3,(H,43,46)/t39-,40+,42-/m0/s1 CPD-16355 cpd15225 MNXM63797 cer2_26 Ceramide-2 Phytosphingosine:n-C26:0) C44H89NO4 695 ModelSEED 0 1 0 null 0 -87.2 3.45708 null null null null GKRXVCWVXYHWOD-KZRDWULCSA-N 52980;52419;52964 InChI=1S/C44H89NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(48)45-41(40-46)44(49)42(47)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h41-42,44,46-47,49H,3-40H2,1-2H3,(H,45,48)/t41-,42+,44-/m0/s1 CPD-16357 cpd15226 MNXM63174 cer3_24 Ceramide-3 Phytosphingosine:n-C24:0OH) C42H85NO5 683 ModelSEED 0 1 0 null 0 -128.48 3.24625 null null null null ZFUXWVVVWGWGPQ-KGXKBISVSA-N 52373 InChI=1S/C42H85NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h38-41,44-47H,3-37H2,1-2H3,(H,43,48)/t38-,39+,40?,41-/m0/s1 cpd15227 MNXM63157 cer3_26 Ceramide-3 Phytosphingosine:n-C26:0OH) C44H89NO5 711 ModelSEED 0 1 0 null 0 -125.24 3.41295 null null null null XNLFLZXNXQVPII-YIWOKQJZSA-N 52374 InChI=1S/C44H89NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(48)44(50)45-40(39-46)43(49)41(47)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-43,46-49H,3-39H2,1-2H3,(H,45,50)/t40-,41+,42?,43-/m0/s1 cpd15229 MNXM91563 dagpy_SC diacylglycerol-pyrophosphate C5H6O11P2R2 306 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null cpd15236 MNXM59390 gluala 5-L-Glutamyl-L-alanine C8H13N2O5 217 ModelSEED -1 1 0 null 0 -194.9 0.801736 null null null null WQXXXVRAFAKQJM-WHFBIAKZSA-M HMDB06248 133091;50619 InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/p-1/t4-,5-/m0/s1 gluala cpd15237 MNXM900 hdcea hexadecenoate C16H29O2 253 ModelSEED -1 1 0 null 0 -41.71 1.16984 null null null null cpd15238 MNXM56353 hdcoa Hexadecenoyl-CoA C37H61N7O17P3S 1000 ModelSEED -3 1 0 null 0 -740.79 3.86606 null null null null 24549 cpd15239 MNXM162372 hdeACP Hexadecenoyl-ACP C27H49N2O8PRS 593 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd15240 MNXM46158 hexc hexacosanoate C26H51O2 395 ModelSEED -1 1 0 null 0 -47.87 2.11293 null null null CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] XMHIUKTWLZUKEX-UHFFFAOYSA-M HMDB02356;HMDB60125 31009;31013 InChI=1S/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28)/p-1 CPD-7832 cpd15241 MNXM1190 hexccoa Hexacosanoyl-CoA C47H83N7O17P3S 1142 ModelSEED -3 1 0 null 0 -746.95 4.37635 null null null null FHLYYFPJDVYWQH-CPIGOPAHSA-J HMDB06459 390260;390394 52966;64868 InChI=1S/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-4/t36-,40-,41-,42+,46-/m1/s1 CPD1G-277 cpd15242 MNXM114303 hxc2coa trans-Hexacos-2-enoyl-CoA C47H81N7O17P3S 1140 ModelSEED -3 1 0 null 0 -726.14 4.30698 null null null null GGUUXBBWTGIIGE-KESUDTCVSA-J HMDB62228 390249 52975;74281 InChI=1S/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h26-27,34-36,40-42,46,57-58H,4-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-4/b27-26+/t36-,40-,41-,42+,46-/m1/s1 hxc2coa CPD-14283 cpd15243 MNXM8736 ipc124_SC Inositol phosphorylceramide, ceramide-1 (24C), yeast-specific C48H95NO11P 892 ModelSEED -1 1 0 null 0 -423.36 3.68189 null null null null cpd15244 MNXM8737 ipc126_SC Inositol phosphorylceramide, ceramide-1 (26C), yeast-specific C50H99NO11P 920 ModelSEED -1 1 0 null 0 -420.12 3.83771 null null null null cpd15245 MNXM8738 ipc224_SC Inositol phosphorylceramide, ceramide-2 (24C), yeast-specific C48H95NO12P 908 ModelSEED -1 1 0 null 0 -461.4 3.64924 null null null null cpd15246 MNXM8739 ipc226_SC Inositol phosphorylceramide, ceramide-2 (26C), yeast-specific C50H99NO12P 936 ModelSEED -1 1 0 null 0 -458.16 3.80235 null null null null cpd15247 MNXM8740 ipc324_SC Inositol phosphorylceramide, ceramide-3 (24C), yeast-specific C48H95NO13P 924 ModelSEED -1 1 0 null 0 -499.44 3.62928 null null null null cpd15248 MNXM8741 ipc326_SC Inositol phosphorylceramide, ceramide-3 (26C), yeast-specific C50H99NO13P 952 ModelSEED -1 1 0 null 0 -496.2 3.77912 null null null null cpd15249 MNXM89922 lystrna L-Lysine-tRNA (Lys) C16H26N7O4R 381 ModelSEED 2 1 0 null 0 10000000 10000000 null null null null 379736;379795 16047;13137;13138;6267 C01931 lystrna cpd15250 MNXM4456 m1macchitppdol alpha-D-mannosyl-beta-D-mannosyl-diacylchitobiosyldiphosphodolichol C43H74N2O27P2 1112 ModelSEED -2 1 0 null 0 -1025.72 6.24965 null null null null m1macchitppdol;m1mpdol cpd15251 MNXM31419 m2macchitppdol (alpha-D-mannosyl)2-beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol C49H84N2O32P2 1274 ModelSEED -2 1 0 null 0 -1184.2 7.70688 null null null null 28049;18826;460 m2macchitppdol;m2mpdol cpd15252 MNXM6533 m3macchitppdol (alpha-D-mannosyl)3-beta-D-mannosyl-diacetylchitodiphosphodolichol C55H94N2O37P2 1436 ModelSEED -2 1 0 null 0 -1342.68 9.18303 null null null null m3macchitppdol;m3mpdol cpd15253 MNXM12202 mip2c124_SC mannose-(inositol-P)2-ceramide, ceramide-1 (24C), yeast-specific C60H115NO24P2 1295 ModelSEED -2 1 0 null 0 -952.8 5.4411 null null null null cpd15254 MNXM12203 mip2c126_SC mannose-(inositol-P)2-ceramide, ceramide-1 (26C), yeast-specific C62H119NO24P2 1323 ModelSEED -2 1 0 null 0 -949.56 5.5505 null null null null cpd15255 MNXM12204 mip2c224_SC mannose-(inositol-P)2-ceramide, ceramide-2 (24C), yeast-specific C60H115NO25P2 1311 ModelSEED -2 1 0 null 0 -990.84 5.43811 null null null null cpd15256 MNXM12205 mip2c226_SC mannose-(inositol-P)2-ceramide, ceramide-2 (26C), yeast-specific C62H119NO25P2 1339 ModelSEED -2 1 0 null 0 -987.6 5.5448 null null null null cpd15257 MNXM12206 mip2c324_SC mannose-(inositol-P)2-ceramide, ceramide-3 (24C), yeast-specific C60H115NO26P2 1327 ModelSEED -2 1 0 null 0 -1028.88 5.44377 null null null null cpd15258 MNXM12207 mip2c326_SC mannose-(inositol-P)2-ceramide, ceramide-3 (26C), yeast-specific C62H119NO26P2 1355 ModelSEED -2 1 0 null 0 -1025.64 5.54757 null null null null cpd15259 MNXM8858 mipc124_SC mannose-inositol phosphorylceramide, ceramide-1 (24C), yeast-specific C54H105NO16P 1054 ModelSEED -1 1 0 null 0 -581.84 4.44912 null null null null cpd15260 MNXM8859 mipc126_SC mannose-inositol phosphorylceramide, ceramide-1 (26C), yeast-specific C56H109NO16P 1082 ModelSEED -1 1 0 null 0 -578.6 4.58228 null null null null cpd15261 MNXM8860 mipc224_SC mannose-inositol phosphorylceramide, ceramide-2 (24C), yeast-specific C54H105NO17P 1070 ModelSEED -1 1 0 null 0 -619.88 4.43117 null null null null cpd15262 MNXM8861 mipc226_SC mannose-inositol phosphorylceramide, ceramide-2 (26C), yeast-specific C56H109NO17P 1098 ModelSEED -1 1 0 null 0 -616.64 4.56147 null null null null cpd15263 MNXM8862 mipc324_SC mannose-inositol phosphorylceramide, ceramide-3 (24C), yeast-specific C54H105NO18P 1086 ModelSEED -1 1 0 null 0 -657.92 4.42377 null null null null cpd15264 MNXM8863 mipc326_SC mannose-inositol phosphorylceramide, ceramide-3 (26C) C56H109NO18P 1114 ModelSEED -1 1 0 null 0 -654.68 4.5509 null null null null cpd15268 MNXM162484 ocdACP Octadecanoyl-ACP C29H55N2O8PRS 623 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd15269 MNXM65309 ocdcea octadecenoate C18H33O2 281 ModelSEED -1 1 0 null 0 -38.47 1.33018 null null null null 25634;78049 cpd15270 MNXM65318 ocdcya octadecynoate C18H31O2 279 ModelSEED -1 1 0 null 0 43.5 5.4403 null null null null 36034 cpd15271 MNXM147243 ocdcyaACP Octadecynoyl-ACP C29H51N2O8PRS 619 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd15272 MNXM90369 ocdycacoa Octadecynoyl-CoA C39H63N7O17P3S 1026 ModelSEED -3 1 0 null 0 -655.58 6.58822 null null null null cpd15274 MNXM162298 odecoa Octadecenoyl-CoA C39H65N7O17P3S 1028 ModelSEED -3 1 0 null 0 -739.1 3.9484 null null null null cpd15275 MNXM2 oh1 hydroxide ion H2O 18 ModelSEED 0 1 0 null 0 -56.687 0.5 null null null null XLYOFNOQVPJJNP-UHFFFAOYSA-N HMDB01039;HMDB02111 109276;113518;113519;113521;141343;1605715;189422;2022884;29356;351603;5278291;5668574;5693747;8851517 15377;10743;13352;27313;42043;42857;43228;44292;44701;44819;5585;16234;13365;13419;44641;5594;29356;29412;30490;33813 InChI=1S/H2O/h1H2 C00001;C01328 h2o WATER cpd15276 MNXM90650 pa_SC Phosphatidate, yeast-specific C5H6O8PR2 227 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd15277 MNXM162320 palmACP Palmitoyl-ACP C27H51N2O8PRS 595 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd15283 MNXM3337 psph1p Phytosphingosine 1-phosphate C18H40NO6P 397 ModelSEED 0 1 0 null 0 -308.98 1.36407 null null null null AYGOSKULTISFCW-KSZLIROESA-M HMDB12280 46970;64795 InChI=1S/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)/p-1/t16-,17+,18-/m0/s1 psph1p PHTYOSPHINGOSINE-1-P cpd15284 MNXM93804 ptd134bp_SC phosphatidyl-1D-myo-inositol 3,4-bisphosphate, yeast-specific C11H16O19P3R2 547 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null cpd15287 MNXM91267 ptd3ino_SC phosphatidyl-1D-myo-3-inositol, yeast-specific C11H16O16P2R2 468 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null cpd15288 MNXM91268 ptd4ino_SC phosphatidyl-1D-myo-4-inositol, yeast specific C11H16O16P2R2 468 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null cpd15290 MNXM1783 q6 Ubiquinone-6 C39H58O4 590 ModelSEED 0 1 0 null 0 86.32 3.7206 null null null COC1=C(OC)C(=O)[CH](/C(=C\C=C(\CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)/C)/C1=O)C GXNFPEOUKFOTKY-LPHQIWJTSA-N HMDB36062 52971 InChI=1S/C39H58O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+ C17568 q6 UBIQUINONE-6 cpd15291 MNXM5319 q6h2 Ubiquinol-6 C39H60O4 592 ModelSEED 0 1 0 null 0 64.62 3.75152 null null null null DYOSCPIQEYRQEO-LPHQIWJTSA-N HMDB12299 52970 InChI=1S/C39H60O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26,40-41H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+ q6h2 UBIQUINOL-30 cpd15294 MNXM1469 tdeACP Tetradecenoyl-ACP C25H45N2O8PRS 565 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 76519 cpd15295 MNXM83848 tdecoa Tetradecenoyl-CoA C35H57N7O17P3S 972 ModelSEED -3 1 0 null 0 -744.03 3.79766 null null null null 26900 cpd15297 MNXM1504 ttccoa Lignoceroyl-CoA C45H79N7O17P3S 1114 ModelSEED -3 1 0 null 0 -750.19 4.27297 null null null CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O MOYMQYZWIUKGGY-JBKAVQFISA-J HMDB06526;HMDB60239 390246;548808 52974;65052 InChI=1S/C45H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h32-34,38-40,44,55-56H,4-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/t34-,38-,39-,40+,44-/m1/s1 C16529 CPD-10280 cpd15298 MNXM83847 ttdcea tetradecenoate C14H25O2 225 ModelSEED -1 1 0 null 0 -45.61 1.04928 null null null null 36004;78896 cpd15299 MNXM91328 zym_int1 zymosterol intermediate 1 C28H43O3 427 ModelSEED -1 1 0 null 0 -35.25 6.87344 null null null null zym_int1 cpd15300 MNXM97119 zym_int2 zymosterol intermediate 2 C27H42O 382 ModelSEED 0 1 0 null 0 52.75 6.92569 null null null null zym_int2 cpd15301 MNXM18182 bglycogenb glycogen(n-1)branch C24H42O21 666 ModelSEED 0 1 0 null 0 -693.72 4.52507 null null null null cpd15302 MNXM6281 glycogenb glycogen(n-1) C24H42O21 666 ModelSEED 0 1 0 null 0 -693.72 4.52507 null null null null cpd15303 MNXM9539 13BDglcnb 1,3-beta-D-Glucan(n-1) C12H22O11 342 ModelSEED 0 1 0 null 0 -376.76 3.02215 null null null null cpd15304 MNXM10923 chitinb Chitin(n-1) C16H28N2O11 424 ModelSEED 0 1 0 null 0 -365.46 3.22665 null null null null cpd15305 MNXM61103 mannanb Mannan(n-1) C12H22O11 342 ModelSEED 0 1 0 null 0 -376.76 3.02215 null null null null cpd15306 MNXM147349 12dgr120 1,2-Diacyl-sn-glycerol didodecanoyl C27H52O5 456 ModelSEED 0 1 0 null 0 -158.68 2.12843 null null null null cpd15307 MNXM2902 12dgr140 1,2-Diacyl-sn-glycerol ditetradecanoyl C31H60O5 512 ModelSEED 0 1 0 null 0 -152.2 2.4516 null null null null cpd15308 MNXM147350 12dgr141 1,2-Diacyl-sn-glycerol ditetradec-7-enoyl C31H56O5 508 ModelSEED 0 1 0 null 0 -107.48 2.33821 null null null null cpd15309 MNXM162790 12dgr160 1,2-Diacyl-sn-glycerol dihexadecanoyl C35H68O5 568 ModelSEED 0 1 0 null 0 -145.72 2.78156 null null null null cpd15310 MNXM146746 12dgr161 1,2-Diacyl-sn-glycerol dihexadec-9-enoyl C35H64O5 564 ModelSEED 0 1 0 null 0 -101 2.63578 null null null null cpd15311 MNXM146748 12dgr180 1,2-Diacyl-sn-glycerol dioctadecanoyl C39H76O5 624 ModelSEED 0 1 0 null 0 -139.24 3.11618 null null null null cpd15312 MNXM146747 12dgr181 1,2-Diacyl-sn-glycerol dioctadec-11-enoyl C39H72O5 620 ModelSEED 0 1 0 null 0 -94.52 2.94519 null null null null cpd15313 MNXM147670 1agpe120 1-Acyl-sn-glycero-3-phosphoethanolamine dodecanoyl C17H36NO7P 397 ModelSEED 0 1 0 null 0 -332.94 1.40372 null null null null cpd15314 MNXM6598 1agpe140 1-Acyl-sn-glycero-3-phosphoethanolamine tetradecanoyl C19H40NO7P 425 ModelSEED 0 1 0 null 0 -329.7 1.5598 null null null null cpd15315 MNXM147672 1agpe141 1-Acyl-sn-glycero-3-phosphoethanolamine tetradec-7-enoyl C19H38NO7P 423 ModelSEED 0 1 0 null 0 -308 1.52906 null null null null cpd15316 MNXM6600 1agpe160 1-Acyl-sn-glycero-3-phosphoethanolamine hexadecanoyl C21H44NO7P 453 ModelSEED 0 1 0 null 0 -326.46 1.71964 null null null null cpd15317 MNXM147671 1agpe161 1-Acyl-sn-glycero-3-phosphoethanolamine hexadec-9-enoyl C21H42NO7P 451 ModelSEED 0 1 0 null 0 -304.1 1.63317 null null null null cpd15318 MNXM147673 1agpg120 1-Acyl-sn-glycero-3-phosphoglycerol dodecanoyl C18H36O9P 427 ModelSEED -1 1 0 null 0 -404.61 1.4592 null null null null cpd15319 MNXM147678 1agpg140 1-Acyl-sn-glycero-3-phosphoglycerol tetradecanoyl C20H40O9P 455 ModelSEED -1 1 0 null 0 -401.37 1.6099 null null null null cpd15320 MNXM147677 1agpg141 1-Acyl-sn-glycero-3-phosphoglycerol tetradec-7-enoyl C20H38O9P 453 ModelSEED -1 1 0 null 0 -379.67 1.58014 null null null null cpd15321 MNXM147675 1agpg160 1-Acyl-sn-glycero-3-phosphoglycerol hexadecanoyl C22H44O9P 483 ModelSEED -1 1 0 null 0 -398.13 1.76522 null null null null cpd15322 MNXM147674 1agpg161 1-Acyl-sn-glycero-3-phosphoglycerol hexadec-9-enoyl C22H42O9P 481 ModelSEED -1 1 0 null 0 -375.77 1.68109 null null null null cpd15323 MNXM147676 1agpg180 1-Acyl-sn-glycero-3-phosphoglycerol octadecanoyl C24H48O9P 511 ModelSEED -1 1 0 null 0 -394.89 1.92402 null null null null cpd15324 MNXM6608 1agpg181 1-Acyl-sn-glycero-3-phosphoglycerol octadec-11-enoyl C24H46O9P 509 ModelSEED -1 1 0 null 0 -372.53 1.83037 null null null null cpd15325 MNXM4232 1ddecg3p 1-dodecanoyl-sn-glycerol 3-phosphate C15H29O7P 353 ModelSEED -2 1 0 null 0 -349.93 1.16816 null null null CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])O STTKJLVEXMKLNA-CQSZACIVSA-L HMDB62319 62840;72682 InChI=1S/C15H31O7P/c1-2-3-4-5-6-7-8-9-10-11-15(17)21-12-14(16)13-22-23(18,19)20/h14,16H,2-13H2,1H3,(H2,18,19,20)/p-2/t14-/m1/s1 1ddecg3p CPD0-2200 cpd15326 MNXM91047 1hdec9eg3p 1-hexadec-9-enoyl-sn-glycerol 3-phosphate C19H36O7P 407 ModelSEED -1 1 0 null 0 -321.09 1.41411 null null null null 1hdec9eg3p cpd15327 MNXM90586 1hdecg3p 1-hexadecanoyl-sn-glycerol 3-phosphate C19H38O7P 409 ModelSEED -1 1 0 null 0 -343.45 1.49265 null null null null 1hdecg3p cpd15328 MNXM91049 1odec11eg3p 1-octadec-11-enoyl-sn-glycerol 3-phosphate C21H40O7P 435 ModelSEED -1 1 0 null 0 -317.85 1.56916 null null null null 1odec11eg3p cpd15329 MNXM32950 1odecg3p 1-octadecanoyl-sn-glycerol 3-phosphate C21H41O7P 437 ModelSEED -2 1 0 null 0 -340.21 1.65897 null null null CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])O LAYXSTYJRSVXIH-HXUWFJFHSA-L HMDB07854 74565;74850 InChI=1S/C21H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h20,22H,2-19H2,1H3,(H2,24,25,26)/p-2/t20-/m1/s1 1odecg3p CPD0-2113 cpd15330 MNXM91053 1tdec7eg3p 1-tetradec-7-enoyl-sn-glycerol 3-phosphate C17H32O7P 379 ModelSEED -1 1 0 null 0 -324.33 1.26446 null null null null 1tdec7eg3p cpd15331 MNXM3426 1tdecg3p 1-tetradecanoyl-sn-glycerol 3-phosphate C17H33O7P 381 ModelSEED -2 1 0 null 0 -346.69 1.32871 null null null CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])O FAZBDRGXCKPVJU-MRXNPFEDSA-L HMDB62321 8878649 62833;72683 InChI=1S/C17H35O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(19)23-14-16(18)15-24-25(20,21)22/h16,18H,2-15H2,1H3,(H2,20,21,22)/p-2/t16-/m1/s1 1tdecg3p CPD-18379 cpd15332 MNXM1487 23dhbzs 2,3-dihydroxybenzoylserine C10H10NO6 240 ModelSEED -1 1 0 null 0 -199.01 1.31372 null null null null VDTYHTVHFIIEIL-LURJTMIESA-M 17455;12428;21467;7084;58154 InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/p-1/t6-/m0/s1 C04204 23dhbzs N-23-DIHYDROXYBENZOYL-L-SERINE cpd15336 MNXM146494 2agpe120 2-Acyl-sn-glycero-3-phosphoethanolamine dodecanoyl C17H36NO7P 397 ModelSEED 0 1 0 null 0 -332.94 1.40372 null null null null cpd15337 MNXM3446 2agpe140 2-Acyl-sn-glycero-3-phosphoethanolamine tetradecanoyl C19H40NO7P 425 ModelSEED 0 1 0 null 0 -329.7 1.5598 null null null null cpd15338 MNXM146497 2agpe141 2-Acyl-sn-glycero-3-phosphoethanolamine tetradec-7-enoyl C19H38NO7P 423 ModelSEED 0 1 0 null 0 -307.34 1.48482 null null null null cpd15339 MNXM34810 2agpe160 2-Acyl-sn-glycero-3-phosphoethanolamine (n-C16:0) C21H44NO7P 453 ModelSEED 0 1 0 null 0 -326.46 1.71964 null null null null CKPBBEOJHAPPBT-HXUWFJFHSA-N HMDB11473 131743;132926 InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1 2agpe160 CPD0-2177 cpd15340 MNXM146495 2agpe161 2-Acyl-sn-glycero-3-phosphoethanolamine hexadec-9-enoyl C21H42NO7P 451 ModelSEED 0 1 0 null 0 -304.1 1.63317 null null null null cpd15341 MNXM34811 2agpe180 2-Acyl-sn-glycero-3-phosphoethanolamine (n-C18:0) C23H48NO7P 481 ModelSEED 0 1 0 null 0 -323.22 1.8823 null null null null KIHAGWUUUHJRMS-JOCHJYFZSA-N HMDB11129 133144;133145 InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)/t22-/m1/s1 2agpe180 CPD0-2223 cpd15342 MNXM146496 2agpe181 2-Acyl-sn-glycero-3-phosphoethanolamine octadec-11-enoyl C23H46NO7P 479 ModelSEED 0 1 0 null 0 -300.86 1.78646 null null null null cpd15343 MNXM146498 2agpg120 2-Acyl-sn-glycero-3-phosphoglycerol dodecanoyl C18H36O9P 427 ModelSEED -1 1 0 null 0 -404.61 1.4592 null null null null cpd15344 MNXM146503 2agpg140 2-Acyl-sn-glycero-3-phosphoglycerol tetradecanoyl C20H40O9P 455 ModelSEED -1 1 0 null 0 -401.37 1.6099 null null null null cpd15345 MNXM146502 2agpg141 2-Acyl-sn-glycero-3-phosphoglycerol tetradec-7-enoyl C20H38O9P 453 ModelSEED -1 1 0 null 0 -379.01 1.53737 null null null null cpd15346 MNXM146342 2agpg160 2-Acyl-sn-glycero-3-phosphoglycerol hexadecanoyl C22H44O9P 483 ModelSEED -1 1 0 null 0 -398.13 1.76522 null null null null cpd15347 MNXM146499 2agpg161 2-Acyl-sn-glycero-3-phosphoglycerol hexadec-9-enoyl C22H42O9P 481 ModelSEED -1 1 0 null 0 -375.77 1.68109 null null null null cpd15348 MNXM146501 2agpg180 2-Acyl-sn-glycero-3-phosphoglycerol octadecanoyl C24H48O9P 511 ModelSEED -1 1 0 null 0 -394.89 1.92402 null null null null cpd15349 MNXM146500 2agpg181 2-Acyl-sn-glycero-3-phosphoglycerol octadec-11-enoyl C24H46O9P 509 ModelSEED -1 1 0 null 0 -372.53 1.83037 null null null null cpd15350 MNXM5461 2ddecg3p 2-dodecanoyl-sn-glycerol 3-phosphate C15H30O7P 353 ModelSEED -1 1 0 null 0 -349.93 1.16816 null null null null 2ddecg3p cpd15351 MNXM114283 2dhguln 2-Dehydro-L-gulonate C6H9O7 193 ModelSEED -1 1 0 null 0 -258.18 0.742035 null null null null 2dhguln cpd15352 MNXM2178 2dmmq8 2-Demethylmenaquinone 8 C50H70O2 702 ModelSEED 0 1 0 null 0 206.47 4.43351 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC1=CC(=O)c2c(C1=O)cccc2)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C GDUBPWSFXUAETN-AENDIINCSA-N 48455 InChI=1S/C50H70O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b39-21+,40-23+,41-25+,42-27+,43-29+,44-31+,45-35+ 2dmmq8 DEMETHYLMENAQUINONE cpd15353 MNXM558 2dmmql8 2-Demethylmenaquinol 8 C50H72O2 704 ModelSEED 0 1 0 null 0 181.901 4.61158 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/Cc1cc(O)c2c(c1O)cccc2)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C FGYPGICSXJEKCG-AENDIINCSA-N 61873 InChI=1S/C50H72O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37,51-52H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b39-21+,40-23+,41-25+,42-27+,43-29+,44-31+,45-35+ 2dmmql8 CPD-12115 cpd15354 MNXM5464 2hdec9eg3p 2-hexadec-9-enoyl-sn-glycerol 3-phosphate C19H36O7P 407 ModelSEED -1 1 0 null 0 -321.09 1.41411 null null null null 2hdec9eg3p cpd15355 MNXM5465 2hdecg3p 2-hexadecanoyl-sn-glycerol 3-phosphate C19H38O7P 409 ModelSEED -1 1 0 null 0 -343.45 1.49265 null null null null HMDB07849 2hdecg3p CPD-17276 cpd15357 MNXM5480 2odec11eg3p 2-octadec-11-enoyl-sn-glycerol 3-phosphate C21H40O7P 435 ModelSEED -1 1 0 null 0 -317.85 1.56916 null null null null 2odec11eg3p cpd15358 MNXM5481 2odecg3p 2-octadecanoyl-sn-glycerol 3-phosphate C21H42O7P 437 ModelSEED -1 1 0 null 0 -340.21 1.65897 null null null null HMDB07850 2odecg3p CPD-17274 cpd15359 MNXM90444 2ombzl 2-Octaprenyl-6-methoxy-1,4-benzoquinol C47H72O3 684 ModelSEED 0 1 0 null 0 147.26 4.29929 null null null COc1cc(O)cc(c1O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C CZFRMASEEPTBAQ-MYCGWMCTSA-N 60655 InChI=1S/C47H72O3/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48)35-46(50-10)47(44)49/h18,20,22,24,26,28,30,32,34-35,48-49H,11-17,19,21,23,25,27,29,31,33H2,1-10H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+ 2ombzl OCTAPRENYL-METHOXY-BENZOQUINONE cpd15360 MNXM2187 2omhmbl 2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol C48H74O4 714 ModelSEED 0 1 0 null 0 106.15 4.54879 null null null null QURLIMHPCRKMJP-WDXILIIOSA-N 27688;1231;19728;61705 InChI=1S/C48H74O4/c1-35(2)19-12-20-36(3)21-13-22-37(4)23-14-24-38(5)25-15-26-39(6)27-16-28-40(7)29-17-30-41(8)31-18-32-42(9)33-34-44-43(10)45(49)47(51)48(52-11)46(44)50/h19,21,23,25,27,29,31,33,49-51H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+ 2omhmbl OCTAPRENYL-METHYL-OH-METHOXY-BENZQ cpd15361 MNXM1899 2ommbl 2-Octaprenyl3-methyl-6-methoxy- 1,4-benzoquinol C48H74O3 698 ModelSEED 0 1 0 null 0 145.63 4.42206 null null null COc1cc(O)c(c(c1O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)C HDSGDGSLNMIMKU-KFSSTAEESA-N HMDB11661 60656 InChI=1S/C48H74O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35,49-50H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+ 2ommbl OCTAPRENYL-METHYL-METHOXY-BENZQ cpd15362 MNXM5490 2tdec7eg3p 2-tetradec-7-enoyl-sn-glycerol 3-phosphate C17H32O7P 379 ModelSEED -1 1 0 null 0 -324.33 1.26446 null null null null 2tdec7eg3p cpd15363 MNXM5491 2tdecg3p 2-tetradecanoyl-sn-glycerol 3-phosphate C17H34O7P 381 ModelSEED -1 1 0 null 0 -346.69 1.32871 null null null null 2tdecg3p cpd15364 MNXM2769 2tpr3dpcoa 2'-(5''-triphosphoribosyl)-3'-dephospho-CoA C26H41N7O26P5S 1054 ModelSEED -5 1 0 null 0 -1298.6 4.15848 null null null SCCNC(=O)CCNC(=O)[CH](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])n1cnc2c1ncnc2N)[O-])[O-])(C)C)O NFWZJXFBUKDGOX-HWCXJHOSSA-H 11392;61378 InChI=1S/C26H46N7O26P5S/c1-26(2,20(38)23(39)29-4-3-14(34)28-5-6-65)9-53-63(47,48)58-61(43,44)52-8-13-17(36)19(24(54-13)33-11-32-15-21(27)30-10-31-22(15)33)56-25-18(37)16(35)12(55-25)7-51-62(45,46)59-64(49,50)57-60(40,41)42/h10-13,16-20,24-25,35-38,65H,3-9H2,1-2H3,(H,28,34)(H,29,39)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,27,30,31)(H2,40,41,42)/p-6/t12-,13-,16-,17-,18-,19-,20+,24-,25-/m1/s1 C19771 2tpr3dpcoa 2-5-TRIPHOSPHORIBOSYL-3-DEPHOSPHO- cpd15366 MNXM5389 3hcddec5eACP (R)-3-hydroxy-cis-dodec-5-enoyl-[acyl-carrier protein] C23H41N2O9PRS 553 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 3hcddec5eACP cpd15368 MNXM5390 3hcmrs7eACP (R)-3-hydroxy-cis-myristol-7-eoyl-[acyl-carrier protein] C25H45N2O9PRS 581 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 3hcmrs7eACP cpd15369 MNXM6556 3hcpalm9eACP (R)-3-hydroxy-cis-palm-9-eoyl-[acyl-carrier protein] C27H49N2O9PRS 609 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 3hcpalm9eACP cpd15370 MNXM6557 3hcvac11eACP (R)-3-hydroxy-cis-vacc-11-enoyl-[acyl-carrier protein] C29H53N2O9PRS 637 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 3hcvac11eACP cpd15371 MNXM6417 3hoctaACP R-3-Hydroxyoctadecanoyl-acyl-carrierprotein- C29H55N2O9PRS 639 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null C16220 3hoctaACP cpd15373 MNXM6837 3ocddec5eACP 3-oxo-cis-dodec-5-enoyl-[acyl-carrier protein] C23H39N2O9PRS 551 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 3ocddec5eACP cpd15374 MNXM6838 3ocmrs7eACP 3-oxo-cis-myristol-7-eoyl-[acyl-carrier protein] C25H43N2O9PRS 579 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 3ocmrs7eACP cpd15375 MNXM6839 3ocpalm9eACP 3-oxo-cis-palm-9-eoyl-[acyl-carrier protein] C27H47N2O9PRS 607 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 3ocpalm9eACP cpd15376 MNXM6840 3ocvac11eACP 3-oxo-cis-vacc-11-enoyl-[acyl-carrier protein] C29H51N2O9PRS 635 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 3ocvac11eACP cpd15377 MNXM3491 3ooctdACP 3-Oxooctadecanoyl-[acyl-carrier protein] C29H53N2O9PRS 637 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 3ooctdACP cpd15378 MNXM107505 4hba 4-Hydroxy-benzylalcohol C7H8O2 124 ModelSEED 0 1 0 null 0 -47.76 0.886404 null null null OCc1ccc(cc1)O BVJSUAQZOZWCKN-UHFFFAOYSA-N HMDB11724 67410 InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2 C17467 4hba 4-HYDROXY-BENZYL-ALCOHOL cpd15380 MNXM4391 5drib 5'-deoxyribose C5H10O4 134 ModelSEED 0 1 0 null 0 -145.39 1.30953 null null null O=C[C@@H]([C@@H]([C@H](O)C)O)O WDRISBUVHBMJEF-MROZADKFSA-N 62012 InChI=1S/C5H10O4/c1-3(7)5(9)4(8)2-6/h2-5,7-9H,1H3/t3-,4+,5-/m1/s1 5drib CPD0-2167 cpd15385 MNXM3630 LalaDglu L-alanine-D-glutamate C8H13N2O5 217 ModelSEED -1 1 0 null 0 -194.9 0.801736 null null null [O-]C(=O)[C@H](NC(=O)[C@@H]([NH3+])C)CCC(=O)[O-] VYZAGTDAHUIRQA-CRCLSJGQSA-M 61395;61566 InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/p-1/t4-,5+/m0/s1 C20957 LalaDglu CPD0-2190 cpd15386 MNXM90242 LalaDgluMdap L-alanine-D-glutamate-meso-2,6-diaminoheptanedioate C15H25N4O8 389 ModelSEED -1 1 0 null 0 -301.43 1.58701 null null null null LalaDgluMdap cpd15387 MNXM59271 LalaDgluMdapDala L-alanine-D-glutamate-meso-2,6-diaminoheptanedioate-D-alanine C18H30N5O9 460 ModelSEED -1 1 0 null 0 -332.2 2.20422 null null null O=C(N[CH](C(=O)[O-])CCC[CH](C(=O)[O-])NC(=O)[CH]([NH3+])C)CC[CH](C(=O)[O-])NC(=O)[CH]([NH3+])C BAPAFFOXTCMVCC-UHFFFAOYSA-M InChI=1S/C18H31N5O9/c1-8(19)14(25)22-11(17(29)30)5-3-4-10(16(27)28)21-13(24)7-6-12(18(31)32)23-15(26)9(2)20/h8-12H,3-7,19-20H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)(H,27,28)(H,29,30)(H,31,32)/p-1 LalaDgluMdapDala cpd15388 MNXM4026 LalaLglu L-alanine-L-glutamate C8H13N2O5 217 ModelSEED -1 1 0 null 0 -194.9 0.801736 null null null [O-]C(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCC(=O)[O-] VYZAGTDAHUIRQA-WHFBIAKZSA-M 61396;61565 InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/p-1/t4-,5-/m0/s1 C20958 LalaLglu CPD0-1445 cpd15389 MNXM3055 Nmtrp N-Methyltryptophan C12H14N2O2 218 ModelSEED 0 1 0 null 0 -16.45 1.81013 null null null null CZCIKBSVHDNIDH-NSHDSACASA-N 15334;13058;21207;6166;57283;85908;86128 InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1 C02983;C16831 Nmtrp CPD-392;N-METHYLTRYPTOPHAN cpd15390 MNXM2401 acgal1p N-Acetyl-D-galactosamine 1-phosphate C8H15NO9P 300 ModelSEED -1 1 0 null 0 -425.13 1.60826 null null null OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@H]1O)O)NC(=O)C FZLJPEPAYPUMMR-JAJWTYFOSA-L HMDB06480;HMDB59626 44313;55404;61970 InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-2/t4-,5-,6+,7-,8-/m1/s1 C18060 acgal1p CPD-7246 cpd15391 MNXM90332 acmum6p MurNAc 6-phosphate C11H18NO11P 371 ModelSEED -2 1 0 null 0 -488.5 1.65679 null null null CC(=O)N[C@H]1[CH](O)O[C@@H]([C@H]([C@@H]1O[C@@H](C(=O)[O-])C)O)COP(=O)([O-])[O-] NMEMTQKUEVNSPV-MKFCKLDKSA-K 47968;58722 InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/p-3/t4-,6-,7-,8-,9-,11?/m1/s1 C16698 acmum6p cpd15392 MNXM37330 acolipa 4-Amino-4-deoxy-L-arabinose modified core oligosaccharide lipid A C181H317N3O103P4 4303 ModelSEED -6 1 0 null 0 -3730.59 22.7039 null null null CCCCCCCCCCC[C@H](CC(=O)O[C@H]1[C@H](OP(=O)(O[CH]2OC[CH]([CH]([CH]2O)O)N)[O-])[CH](COC2(C[CH](OC3(C[CH](OC4(C[CH](O)[CH]([CH](O4)[CH](CO)O)O)C(=O)O)[CH]([CH](O3)[CH](CO)O)O[CH]3O[CH](C)[CH]([CH]([CH]3O)O)O)C(=O)O)[CH]([CH](O2)[CH](CO)O)O[CH]2O[CH]([CH](CO)O)[CH]([CH]([CH]2O)O[CH]2O[CH]([CH](CO[CH]3O[CH]([CH](CO)O)[CH]([CH]([CH]3O)O)O)O)[CH]([CH]([CH]2O)O[CH]2O[CH](CO[CH]3O[CH](CO)[CH]([CH]([CH]3O)O)O)[CH]([CH]([CH]2O)O[CH]2O[CH](CO)[CH]([CH]([CH]2O[CH]2O[CH](CO[CH]3O[CH]([CH](CO)O)[CH]([CH]([CH]3O)O)O)[CH]([CH]([CH]2O)O)O)O)O)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])C(=O)[O-])O[C@H]([C@@H]1NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)OC[C@H]1O[CH](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC IOAOXSQGQQYOQU-WSFSDJJVSA-E InChI=1S/C181H323N3O103P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-116(206)259-95(67-61-55-49-43-36-30-24-18-12-5)73-118(208)267-157-120(184-114(204)72-94(66-60-54-48-42-35-29-23-17-11-4)258-115(205)68-62-56-50-44-37-31-25-19-13-6)164(253-88-110-127(215)156(266-117(207)71-93(194)65-59-53-47-41-34-28-22-16-10-3)119(165(262-110)286-290(246,247)248)183-113(203)70-92(193)64-58-52-46-40-33-27-21-15-9-2)265-112(155(157)285-291(249,250)287-169-137(225)122(210)96(182)85-251-169)90-256-179(176(234)235)75-105(279-181(178(238)239)76-106(278-180(177(236)237)74-97(195)123(211)148(280-180)100(198)79-187)154(152(282-181)103(201)82-190)272-170-141(229)129(217)121(209)91(7)257-170)153(151(281-179)102(200)81-189)273-173-144(232)159(162(283-288(240,241)242)149(270-173)101(199)80-188)276-174-145(233)160(163(284-289(243,244)245)150(271-174)104(202)86-252-167-139(227)132(220)135(223)146(268-167)98(196)77-185)275-172-143(231)158(128(216)111(264-172)89-254-166-138(226)130(218)124(212)107(83-191)260-166)274-175-161(134(222)125(213)108(84-192)261-175)277-171-142(230)131(219)126(214)109(263-171)87-255-168-140(228)133(221)136(224)147(269-168)99(197)78-186/h91-112,119-175,185-202,209-233H,8-90,182H2,1-7H3,(H,183,203)(H,184,204)(H,234,235)(H,236,237)(H,238,239)(H,249,250)(H2,240,241,242)(H2,243,244,245)(H2,246,247,248)/p-9/t91?,92-,93-,94-,95-,96?,97?,98?,99?,100?,101?,102?,103?,104?,105?,106?,107?,108?,109?,110-,111?,112?,119-,120-,121?,122?,123?,124?,125?,126?,127-,128?,129?,130?,131?,132?,133?,134?,135?,136?,137?,138?,139?,140?,141?,142?,143?,144?,145?,146?,147?,148?,149?,150?,151?,152?,153?,154?,155-,156-,157-,158?,159?,160?,161?,162?,163?,164-,165?,166?,167?,168?,169?,170?,171?,172?,173?,174?,175?,179?,180?,181?/m1/s1 acolipa CPD0-2293 cpd15394 MNXM4546 allul6p Allulose 6-phosphate C6H12O9P 259 ModelSEED -1 1 0 null 0 -429.92 0.743783 null null null OCC1(O)O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-] GSXOAOHZAIYLCY-NGJCXOISSA-L 61519;61559;81499 InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/p-2/t4-,5+,6-/m1/s1 C18096 allul6p D-ALLULOSE-6-PHOSPHATE cpd15395 MNXM92124 alpp applipoprotein C3H6NOR2S 106 ModelSEED 1 1 0 null 0 10000000 10000000 null null null null alpp cpd15396 MNXM3060 anhgm N-Acetyl-D-glucosamine(anhydrous)N-Acetylmuramic acid C19H29N2O12 477 ModelSEED -1 1 0 null 0 -376.85 3.03736 null null null null anhgm cpd15397 MNXM63489 anhgm3p N-Acetyl-D-glucosamine(anhydrous)N-Acetylmuramyl-tripeptide C34H52N6O19 848 ModelSEED -2 1 0 null 0 -621.13 4.37581 null null null OC[CH]1OC=C([CH]([CH]1O[CH]1O[CH](CO)[CH]([CH]([CH]1NC(=O)C)O)O)O[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)[O-])CCC[CH](C(=O)[O-])[NH3+])CCC(=O)[O-])C)C)NC(=O)C ZWZMFRJKRXDGBE-UHFFFAOYSA-L InChI=1S/C34H54N6O19/c1-13(29(49)39-18(8-9-23(45)46)31(51)40-19(33(54)55)7-5-6-17(35)32(52)53)36-30(50)14(2)57-27-20(37-15(3)43)12-56-22(11-42)28(27)59-34-24(38-16(4)44)26(48)25(47)21(10-41)58-34/h12-14,17-19,21-22,24-28,34,41-42,47-48H,5-11,35H2,1-4H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,40,51)(H,45,46)(H,52,53)(H,54,55)/p-2 anhgm3p CPD0-2155 cpd15398 MNXM63488 anhgm4p N-Acetyl-D-glucosamine(anhydrous)N-Acetylmuramyl-tetrapeptide C37H57N7O20 919 ModelSEED -2 1 0 null 0 -651.9 4.91103 null null null OC[C@H]1O[C@@H](O[CH]2[CH]3CO[CH](O3)[C@@H]([C@H]2O[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)[O-])C)CCC[CH](C(=O)[O-])[NH3+])CCC(=O)[O-])C)C)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C ZTOWCORYLXDAAW-JOUWMGDHSA-L InChI=1S/C37H59N7O20/c1-13(30(52)43-20(9-10-23(48)49)33(55)44-19(8-6-7-18(38)35(58)59)32(54)40-14(2)34(56)57)39-31(53)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(51)26(50)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,50-51H,6-12,38H2,1-5H3,(H,39,53)(H,40,54)(H,41,46)(H,42,47)(H,43,52)(H,44,55)(H,48,49)(H,56,57)(H,58,59)/p-2/t13?,14?,15?,18?,19?,20?,21-,22?,24-,25-,26-,27-,28?,29-,36?,37+/m1/s1 anhgm4p CPD0-2292 cpd15399 MNXM90585 anhm 1,6-anhydrous-N-Acetylmuramate C11H16NO7 274 ModelSEED -1 1 0 null 0 -224.02 1.47989 null null null null anhm cpd15400 MNXM32389 anhm3p 1,6-anhydrous-N-Acetylmuramyl-tripeptide C26H39N5O14 645 ModelSEED -2 1 0 null 0 -468.3 3.08205 null null null OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)[O-])CCC[CH](C(=O)[O-])[NH3+])CCC(=O)[O-])C)C)NC(=O)C KGVLFEPQSVUIRC-FYQNUYSYSA-L InChI=1S/C26H43N5O14/c1-11(28-23(38)12(2)45-21-17(29-13(3)33)10-44-18(9-32)20(21)36)22(37)30-15(7-8-19(34)35)24(39)31-16(26(42)43)6-4-5-14(27)25(40)41/h11-12,14-18,20-21,32,36H,4-10,27H2,1-3H3,(H,28,38)(H,29,33)(H,30,37)(H,31,39)(H,34,35)(H,40,41)(H,42,43)/p-2/t11-,12+,14?,15+,16-,17-,18+,20+,21+/m0/s1 anhm3p CPD0-2284 cpd15401 MNXM5405 anhm4p 1,6-anhydrous-N-Acetylmuramyl-tetrapeptide C29H44N6O15 716 ModelSEED -2 1 0 null 0 -499.07 3.68893 null null null OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[CH](C(=O)[O-])C)CCC[CH](C(=O)[O-])[NH3+])CCC(=O)[O-])C)C)NC(=O)C OUWAMZWZTFUVMV-NPLPHQDTSA-L InChI=1S/C29H48N6O15/c1-12(31-25(42)14(3)50-23-19(33-15(4)37)11-49-20(10-36)22(23)40)24(41)34-18(8-9-21(38)39)27(44)35-17(7-5-6-16(30)29(47)48)26(43)32-13(2)28(45)46/h12-14,16-20,22-23,36,40H,5-11,30H2,1-4H3,(H,31,42)(H,32,43)(H,33,37)(H,34,41)(H,35,44)(H,38,39)(H,45,46)(H,47,48)/p-2/t12-,13?,14+,16?,17-,18+,19-,20+,22+,23+/m0/s1 anhm4p cpd15402 MNXM148029 apg120 acyl phosphatidylglycerol dodecanoyl C42H80O11P 791 ModelSEED -1 1 0 null 0 -447.11 3.30491 null null null null cpd15403 MNXM7018 apg140 acyl phosphatidylglycerol tetradecanoyl C48H92O11P 875 ModelSEED -1 1 0 null 0 -437.39 3.7875 null null null null cpd15404 MNXM148034 apg141 acyl phosphatidylglycerol tetradec-7-enoyl C48H86O11P 869 ModelSEED -1 1 0 null 0 -370.31 3.60981 null null null null cpd15405 MNXM148031 apg160 acyl phosphatidylglycerol hexadecanoyl C54H104O11P 959 ModelSEED -1 1 0 null 0 -427.67 4.28053 null null null null cpd15406 MNXM148030 apg161 acyl phosphatidylglycerol hexadec-9-enoyl C54H98O11P 953 ModelSEED -1 1 0 null 0 -360.59 4.05629 null null null null cpd15407 MNXM148033 apg180 acyl phosphatidylglycerol octadecanoyl C60H116O11P 1043 ModelSEED -1 1 0 null 0 -417.95 4.78077 null null null null cpd15408 MNXM148032 apg181 acyl phosphatidylglycerol octadec-11-enoyl C60H110O11P 1037 ModelSEED -1 1 0 null 0 -350.87 4.52009 null null null null cpd15410 MNXM65126 aragund O-acetyl-rhamanosyl-N-acetylglucosamyl-undecaprenyl diphosphate C71H115NO17P2 1315 ModelSEED -2 1 0 null 0 -469.11 6.43569 null null null OC[CH]1O[CH](OP(=O)(OP(=O)(OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)[O-])[O-])[CH]([CH]([CH]1O)O[CH]1O[CH](C)[CH]([CH]([CH]1OC(=O)C)O)O)NC(=O)C WYHMIVUCEAXZMZ-LRILUZMESA-L InChI=1S/C71H117NO17P2/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-83-90(79,80)89-91(81,82)88-70-64(72-61(14)74)68(66(77)63(48-73)86-70)87-71-69(85-62(15)75)67(78)65(76)60(13)84-71/h26,28,30,32,34,36,38,40,42,44,46,60,63-71,73,76-78H,16-25,27,29,31,33,35,37,39,41,43,45,47-48H2,1-15H3,(H,72,74)(H,79,80)(H,81,82)/p-2/b50-28+,51-30+,52-32+,53-34+,54-36+,55-38+,56-40+,57-42+,58-44+,59-46+ aragund CPD0-2290 cpd15411 MNXM96506 arbtn aerobactin minus Fe3 C22H33N4O13 561 ModelSEED -3 1 0 null 0 -448.62 3.15753 null null null null arbtn cpd15412 MNXM5762 bbtcoa gamma-butyrobetainyl-CoA C28H47N8O17P3S 892 ModelSEED -2 1 0 null 0 -726.87 4.09316 null null null O=C(NCCSC(=O)CCC[N+](C)(C)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O QAMRRBGWSPTAEJ-SVHODSNWSA-K 61513;61517 InChI=1S/C28H49N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,39-40H,6-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p-3/t17-,21-,22-,23+,27-/m1/s1 C20749 bbtcoa GAMMA-BUTYROBETAINYL-COA cpd15413 MNXM8348 bglycogen branching glycogen C30H52O26 828 ModelSEED 0 1 0 null 0 -852.2 6.03434 null null null null bglycogen cpd15414 MNXM3932 btnso d-biotin d-sulfoxide C10H15N2O4S 259 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCCC[C@@H]1S(=O)C[C@H]2[C@@H]1NC(=O)N2 KCSKCIQYNAOBNQ-YBSFLMRUSA-M 62046;62193 InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7-,9-,17?/m0/s1 C20386 btnso CPD-722 cpd15415 MNXM5679 cddec5eACP cis-dodec-5-enoyl-[acyl-carrier protein] C23H41N2O8PRS 537 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd15416 MNXM5086 cdec3eACP cis-dec-3-enoyl-[acyl-carrier protein] C21H37N2O8PRS 509 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 1480 C04180 cpd15417 MNXM4507 cdpdddecg CDP-1,2-didodecanoylglycerol C36H63N3O15P2 839 ModelSEED -2 1 0 null 0 -650.56 2.95024 null null null null cdpdddecg cpd15418 MNXM4508 cdpdhdec9eg CDP-1,2-dihexadec-9-enoylglycerol C44H75N3O15P2 947 ModelSEED -2 1 0 null 0 -592.88 3.34405 null null null null LBKBJHVQQNUXGQ-BQUKFSKHSA-L 104012 InChI=1S/C44H77N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(48)57-33-36(60-40(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-58-63(53,54)62-64(55,56)59-35-37-41(50)42(51)43(61-37)47-32-31-38(45)46-44(47)52/h13-16,31-32,36-37,41-43,50-51H,3-12,17-30,33-35H2,1-2H3,(H,53,54)(H,55,56)(H2,45,46,52)/p-2/t36-,37-,41-,42-,43-/m1/s1 cdpdhdec9eg cpd15419 MNXM3232 cdpdhdecg CDP-1,2-dihexadecanoylglycerol C44H79N3O15P2 951 ModelSEED -2 1 0 null 0 -637.6 3.46902 null null null null cdpdhdecg cpd15420 MNXM4509 cdpdodec11eg CDP-1,2-dioctadec-11-enoylglycerol C48H83N3O15P2 1003 ModelSEED -2 1 0 null 0 -586.4 3.60155 null null null null KISJWPWNABZPGN-IGIWICMZSA-L 104362 InChI=1S/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h13-16,35-36,40-41,45-47,54-55H,3-12,17-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/p-2/t40-,41-,45-,46-,47-/m1/s1 cdpdodec11eg cpd15421 MNXM45856 cdpdodecg CDP-1,2-dioctadecanoylglycerol C48H87N3O15P2 1007 ModelSEED -2 1 0 null 0 -631.12 3.7509 null null null CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)[O-])[O-] PDCWLWQTNQCGRI-IGIWICMZSA-L 104121 InChI=1S/C48H89N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h35-36,40-41,45-47,54-55H,3-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/p-2/t40-,41-,45-,46-,47-/m1/s1 cdpdodecg CPD-12814 cpd15422 MNXM4511 cdpdtdec7eg CDP-1,2-ditetradec-7-enoylglycerol C40H67N3O15P2 891 ModelSEED -2 1 0 null 0 -599.36 3.10499 null null null null VDJIEKQUDMPHPA-WNAWUNHNSA-L 103990 InChI=1S/C40H69N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-35(44)53-29-32(56-36(45)26-24-22-20-18-16-14-12-10-8-6-4-2)30-54-59(49,50)58-60(51,52)55-31-33-37(46)38(47)39(57-33)43-28-27-34(41)42-40(43)48/h13-16,27-28,32-33,37-39,46-47H,3-12,17-26,29-31H2,1-2H3,(H,49,50)(H,51,52)(H2,41,42,48)/p-2/t32-,33-,37-,38-,39-/m1/s1 cdpdtdec7eg cpd15423 MNXM4512 cdpdtdecg CDP-1,2-ditetradecanoylglycerol C40H71N3O15P2 895 ModelSEED -2 1 0 null 0 -644.08 3.20089 null null null null ICFWXMWHAMIZGF-WNAWUNHNSA-L 103211 InChI=1S/C40H73N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-35(44)53-29-32(56-36(45)26-24-22-20-18-16-14-12-10-8-6-4-2)30-54-59(49,50)58-60(51,52)55-31-33-37(46)38(47)39(57-33)43-28-27-34(41)42-40(43)48/h27-28,32-33,37-39,46-47H,3-26,29-31H2,1-2H3,(H,49,50)(H,51,52)(H2,41,42,48)/p-2/t32-,33-,37-,38-,39-/m1/s1 cdpdtdecg CPD-18388 cpd15425 MNXM164663 clpn120 cardiolipin tetradodecanoyl C57H108O17P2 1126 ModelSEED -2 1 0 null 0 -735.54 4.51057 null null null null cpd15426 MNXM148127 clpn140 cardiolipin tetratetradecanoyl C65H124O17P2 1238 ModelSEED -2 1 0 null 0 -722.58 5.14901 null null null null cpd15427 MNXM148126 clpn141 cardiolipin tetratetradec-7-enoyl C65H116O17P2 1230 ModelSEED -2 1 0 null 0 -633.14 4.9085 null null null null cpd15428 MNXM45654 clpn160 cardiolipin tetrahexadecanoyl C73H140O17P2 1350 ModelSEED -2 1 0 null 0 -709.62 5.80225 null null null null GRTNLBQYBYZCCM-ULKDXPJMSA-L HMDB56387 104586 InChI=1S/C73H142O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-70(75)83-63-68(89-72(77)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)65-87-91(79,80)85-61-67(74)62-86-92(81,82)88-66-69(90-73(78)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)64-84-71(76)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h67-69,74H,5-66H2,1-4H3,(H,79,80)(H,81,82)/p-2/t68-,69-/m1/s1 clpn160 CPD-12824 cpd15429 MNXM164664 clpn161 cardiolipin tetrahexadec-9-enoyl C73H132O17P2 1342 ModelSEED -2 1 0 null 0 -620.18 5.50095 null null null null cpd15430 MNXM164666 clpn180 cardiolipin tetraoctadecanoyl C81H156O17P2 1462 ModelSEED -2 1 0 null 0 -696.66 6.46581 null null null null cpd15431 MNXM164665 clpn181 cardiolipin tetraoctadec-11-enoyl C81H148O17P2 1454 ModelSEED -2 1 0 null 0 -607.22 6.11672 null null null null cpd15432 MNXM47647 colipa core oligosaccharide lipid A C176H303N2O100P4 4171 ModelSEED -11 1 0 null 0 -3647.28 21.5428 null null null CCCCCCCCCCC[C@H](CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[CH](COC2(C[CH](OC3(C[CH](OC4(C[CH](O)[CH]([CH](O4)[CH](CO)O)O)C(=O)O)[CH]([CH](O3)[CH](CO)O)O[CH]3O[CH](C)[CH]([CH]([CH]3O)O)O)C(=O)O)[CH]([CH](O2)[CH](CO)O)O[CH]2O[CH]([CH](CO)O)[CH]([CH]([CH]2O)O[CH]2O[CH]([CH](CO[CH]3O[CH]([CH](CO)O)[CH]([CH]([CH]3O)O)O)O)[CH]([CH]([CH]2O)O[CH]2O[CH](CO[CH]3O[CH](CO)[CH]([CH]([CH]3O)O)O)[CH]([CH]([CH]2O)O[CH]2O[CH](CO)[CH]([CH]([CH]2O[CH]2O[CH](CO[CH]3O[CH]([CH](CO)O)[CH]([CH]([CH]3O)O)O)[CH]([CH]([CH]2O)O)O)O)O)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])C(=O)O)O[C@H]([C@@H]1NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)OC[C@H]1O[CH](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC SFVRSCGTAWOHDB-JMYCZVSXSA-C InChI=1S/C176H314N2O100P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-114(200)251-94(67-61-55-49-43-36-30-24-18-12-5)73-116(202)259-153-118(178-112(198)72-93(66-60-54-48-42-35-29-23-17-11-4)250-113(199)68-62-56-50-44-37-31-25-19-13-6)160(245-87-108-124(208)152(258-115(201)71-92(188)65-59-53-47-41-34-28-22-16-10-3)117(161(254-108)278-282(241,242)243)177-111(197)70-91(187)64-58-52-46-40-33-27-21-15-9-2)257-110(151(153)275-279(232,233)234)89-248-174(171(226)227)75-103(271-176(173(230)231)76-104(270-175(172(228)229)74-95(189)120(204)144(272-175)98(192)79-181)150(148(274-176)101(195)82-184)264-165-137(221)126(210)119(203)90(7)249-165)149(147(273-174)100(194)81-183)265-168-140(224)155(158(276-280(235,236)237)145(262-168)99(193)80-182)268-169-141(225)156(159(277-281(238,239)240)146(263-169)102(196)85-244-163-135(219)129(213)132(216)142(260-163)96(190)77-179)267-167-139(223)154(125(209)109(256-167)88-246-162-134(218)127(211)121(205)105(83-185)252-162)266-170-157(131(215)122(206)106(84-186)253-170)269-166-138(222)128(212)123(207)107(255-166)86-247-164-136(220)130(214)133(217)143(261-164)97(191)78-180/h90-110,117-170,179-196,203-225H,8-89H2,1-7H3,(H,177,197)(H,178,198)(H,226,227)(H,228,229)(H,230,231)(H2,232,233,234)(H2,235,236,237)(H2,238,239,240)(H2,241,242,243)/p-11/t90?,91-,92-,93-,94-,95?,96?,97?,98?,99?,100?,101?,102?,103?,104?,105?,106?,107?,108-,109?,110?,117-,118-,119?,120?,121?,122?,123?,124-,125?,126?,127?,128?,129?,130?,131?,132?,133?,134?,135?,136?,137?,138?,139?,140?,141?,142?,143?,144?,145?,146?,147?,148?,149?,150?,151-,152-,153-,154?,155?,156?,157?,158?,159?,160-,161?,162?,163?,164?,165?,166?,167?,168?,169?,170?,174?,175?,176?/m1/s1 colipa CPD0-2271 cpd15433 MNXM48208 cpe160 cyclopropane phosphatidylethanolamine dihexadec-9,10-cyclo-anoyl C39H73NO8P 714 ModelSEED -1 1 0 null 0 -266.04 4.31801 null null null null DTFRUHREBAYLCS-UHFFFAOYSA-M InChI=1S/C39H74NO8P/c1-3-5-7-15-21-33-29-35(33)23-17-11-9-13-19-25-38(43)40(27-28-47-49(45,46)48-32-37(42)31-41)39(44)26-20-14-10-12-18-24-36-30-34(36)22-16-8-6-4-2/h33-37,41-42H,3-32H2,1-2H3,(H,45,46)/p-1 cpe160 CPD0-2216 cpd15434 MNXM48209 cpe180 cyclopropane phosphatidylethanolamine dioctadec-11,12-cyclo-anoyl C43H81NO8P 770 ModelSEED -1 1 0 null 0 -259.56 4.52718 null null null null HCFAHMIUAQMBSN-UHFFFAOYSA-M InChI=1S/C43H82NO8P/c1-3-5-7-19-25-37-33-39(37)27-21-15-11-9-13-17-23-29-42(47)44(31-32-51-53(49,50)52-36-41(46)35-45)43(48)30-24-18-14-10-12-16-22-28-40-34-38(40)26-20-8-6-4-2/h37-41,45-46H,3-36H2,1-2H3,(H,49,50)/p-1 cpe180 CPD0-2218 cpd15435 MNXM48210 cpg160 cyclopropane phosphatidylglycerol dihexadec-9,10-cyclo-anoyl C40H74O10P 745 ModelSEED -1 1 0 null 0 -364.86 4.22818 null null null null OBXHKDVMOWISFV-UHFFFAOYSA-M InChI=1S/C40H75O10P/c1-3-5-7-15-21-33-27-35(33)23-17-11-9-13-19-25-39(43)47-31-38(32-49-51(45,46)48-30-37(42)29-41)50-40(44)26-20-14-10-12-18-24-36-28-34(36)22-16-8-6-4-2/h33-38,41-42H,3-32H2,1-2H3,(H,45,46)/p-1 cpg160 CPD0-2202 cpd15436 MNXM48211 cpg180 cyclopropane phosphatidylglycerol dioctadec-11,12-cyclo-anoyl C44H82O10P 801 ModelSEED -1 1 0 null 0 -358.38 4.44158 null null null null ACOSNNHXZDLJJE-UHFFFAOYSA-M InChI=1S/C44H83O10P/c1-3-5-7-19-25-37-31-39(37)27-21-15-11-9-13-17-23-29-43(47)51-35-42(36-53-55(49,50)52-34-41(46)33-45)54-44(48)30-24-18-14-10-12-16-22-28-40-32-38(40)26-20-8-6-4-2/h37-42,45-46H,3-36H2,1-2H3,(H,49,50)/p-1 cpg180 CPD0-2217 cpd15437 MNXM114191 cpgn coprogen C35H52FeN6O13 820 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OCC/C(=C\C1=[O][Fe]2345ON1CCC[CH]1NC(=O)[CH](CCCN(O5)C(=[O]3)/C=C(\C)/CCOC(=O)C[CH](CCN(O4)C(=[O]2)/C=C(/CCO)\C)NC(=O)C)NC1=O)/C FQIVLXIUJLOKPL-DWZMLRRXSA-N 83101 InChI=1S/C35H53N6O13.Fe/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43;/h20-22,27-29,42-43H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48);/q-3;+3/b23-20+,24-21+,25-22+;/t27-,28-,29-;/m0./s1 cpgn cpd15438 MNXM2999 cpgn-un coprogen unloaded (no Fe(III)) C35H56N6O13 768 ModelSEED 0 1 0 null 0 -341.03 4.84408 null null null null cpgn_un CPD0-2262 cpd15439 MNXM3411 crnDcoa D-carnitinyl-CoA C28H47N8O18P3S 908 ModelSEED -2 1 0 null 0 -764.91 4.09542 null null null O[C@H](C[N+](C)(C)C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O BBRISSLDTUHWKG-ZORKKWTOSA-K 62047;62194 InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p-3/t16-,17+,21+,22+,23-,27+/m0/s1 crnDcoa D-CARNITINYL-COA cpd15440 MNXM90950 crncoa Carnitinyl-CoA C28H46N8O18P3S 908 ModelSEED -3 1 0 null 0 -764.91 4.09542 null null null O[C@@H](C[N+](C)(C)C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/t16-,17-,21-,22-,23+,27-/m1/s1/CRV:36+1,48-1 cpd15441 MNXM2363 ctbtcoa crotonobetainyl-CoA C28H44N8O17P3S 890 ModelSEED -3 1 0 null 0 -706.06 4.09867 null null null O=C(NCCSC(=O)/C=C/C[N+](C)(C)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O WAUPBDVHJXXZGW-HXPULJKESA-K 60933;61123 InChI=1S/C28H47N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h6-7,15-17,21-23,27,39-40H,8-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p-3/b7-6+/t17-,21-,22-,23+,27-/m1/s1 C20748 ctbtcoa CROTONOBETAINYL-COA cpd15443 MNXM93349 dhmptp dihydromonapterin-triphosphate C9H12N5O13P3 491.1386 ModelSEED -4 1 0 null 0 -704.45 2.61242 null null null Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@@H](O)COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O DGGUVLXVLHAAGT-NJGYIYPDSA-J 61186 InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/p-4/t4-,6-/m0/s1 dhmptp cpd15446 MNXM97004 dsbaox periplasmic protein disulfide isomerase I (oxidized) X 1 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dsbaox cpd15447 MNXM12618 dsbard periplasmic protein disulfide isomerase I (reduced) X 1 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dsbard cpd15448 MNXM97006 dsbcox protein disulfide isomerase II (oxidized) X 1 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dsbcox cpd15449 MNXM12772 dsbcrd protein disulfide isomerase II (reduced) X 1 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dsbcrd cpd15450 MNXM97001 dsbdox fused thiol:disulfide interchange protein (oxidized) X 1 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dsbdox cpd15451 MNXM8620 dsbdrd fused thiol:disulfide interchange protein (reduced) X 1 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dsbdrd cpd15452 MNXM97003 dsbgox periplasmic disulfide isomerase/thiol-disulphide oxidase (oxidized) X 1 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dsbgox cpd15453 MNXM12615 dsbgrd periplasmic disulfide isomerase/thiol-disulphide oxidase (reduced) X 1 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dsbgrd cpd15454 MNXM3015 dtdp4aaddg dTDP-4-acetamido-4,6-dideoxy-D-galactose C18H27N3O15P2 587 ModelSEED -2 1 0 null 0 -681.24 3.07123 null null null CC(=O)N[C@H]1[C@@H](C)O[C@@H]([C@@H]([C@H]1O)O)OP(=O)(OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O)[O-])[O-] YHXQWYBLXUELDA-ZCVKINLTSA-L HMDB12222 61562;61661;68493;68518 InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-2/t8-,10+,11-,12-,13+,14+,15-,17?/m1/s1 C20415 dtdp4aaddg TDP-FUC4NAC cpd15455 MNXM31479 eca2und (enterobacterial common antigen)x2 undecaprenyl-diphosphate C103H162N6O37P2 2136 ModelSEED -4 1 0 null 0 -1087.54 11.2587 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CCC=C(C)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1NC(=O)C)O)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1NC(=O)C)O)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)NC(=O)C)NC(=O)C)O)NC(=O)C QGEVVARZDHTYSR-JPDQSREWSA-J InChI=1S/C103H166N6O37P2/c1-21-55(2)32-22-33-56(3)34-23-35-57(4)36-24-37-58(5)38-25-39-59(6)40-26-41-60(7)42-27-43-61(8)44-28-45-62(9)46-29-47-63(10)48-30-49-64(11)50-31-51-65(12)54-133-147(129,130)146-148(131,132)145-101-81(109-73(20)117)84(120)90(75(53-111)137-101)139-100-80(108-72(19)116)86(122)93(95(144-100)97(127)128)142-103-88(124)91(77(67(14)135-103)105-69(16)113)140-98-78(106-70(17)114)83(119)89(74(52-110)136-98)138-99-79(107-71(18)115)85(121)92(94(143-99)96(125)126)141-102-87(123)82(118)76(66(13)134-102)104-68(15)112/h21,33,35,37,39,41,43,45,47,49,51,66-67,74-95,98-103,110-111,118-124H,22-32,34,36,38,40,42,44,46,48,50,52-54H2,1-20H3,(H,104,112)(H,105,113)(H,106,114)(H,107,115)(H,108,116)(H,109,117)(H,125,126)(H,127,128)(H,129,130)(H,131,132)/p-4/b55-21+,56-33+,57-35+,58-37+,59-39+,60-41+,61-43+,62-45+,63-47+,64-49+,65-51+/t66-,67-,74-,75-,76+,77+,78-,79+,80+,81-,82+,83-,84-,85-,86-,87-,88-,89-,90-,91+,92+,93+,94+,95+,98-,99-,100-,101-,102-,103-/m1/s1 eca2und cpd15456 MNXM6543 eca3und (enterobacterial common antigen)x3 undecaprenyl-diphosphate C127H198N9O52P2 2742 ModelSEED -5 1 0 null 0 -1553.02 15.6558 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CCC=C(C)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1NC(=O)C)O)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1NC(=O)C)O)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1NC(=O)C)O)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)NC(=O)C)NC(=O)C)NC(=O)C)O)NC(=O)C AEBNALYOCQHPHC-FKUZKRBFSA-I InChI=1S/C127H203N9O52P2/c1-25-60(2)36-26-37-61(3)38-27-39-62(4)40-28-41-63(5)42-29-43-64(6)44-30-45-65(7)46-31-47-66(8)48-32-49-67(9)50-33-51-68(10)52-34-53-69(11)54-35-55-70(12)59-169-189(165,166)188-190(167,168)187-124-94(136-82(24)148)98(152)107(85(58-139)175-124)178-123-93(135-81(23)147)101(155)112(115(186-123)118(163)164)183-127-104(158)109(88(73(15)172-127)130-76(18)142)180-120-90(132-78(20)144)97(151)106(84(57-138)174-120)177-122-92(134-80(22)146)100(154)111(114(185-122)117(161)162)182-126-103(157)108(87(72(14)171-126)129-75(17)141)179-119-89(131-77(19)143)96(150)105(83(56-137)173-119)176-121-91(133-79(21)145)99(153)110(113(184-121)116(159)160)181-125-102(156)95(149)86(71(13)170-125)128-74(16)140/h25,37,39,41,43,45,47,49,51,53,55,71-73,83-115,119-127,137-139,149-158H,26-36,38,40,42,44,46,48,50,52,54,56-59H2,1-24H3,(H,128,140)(H,129,141)(H,130,142)(H,131,143)(H,132,144)(H,133,145)(H,134,146)(H,135,147)(H,136,148)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)/p-5/b60-25+,61-37+,62-39+,63-41+,64-43+,65-45+,66-47+,67-49+,68-51+,69-53+,70-55+/t71-,72-,73-,83-,84-,85-,86+,87+,88+,89-,90-,91+,92+,93+,94-,95?,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112+,113+,114+,115+,119?,120-,121-,122-,123-,124-,125-,126-,127-/m1/s1 eca3und cpd15457 MNXM91786 eca4colipa (enterobacterial common antigen)x4 core oligosaccharide lipid A C272H451N14O160P4 6595 ModelSEED -11 1 0 null 0 -5509.2 39.6647 null null null CCCCCCCCCCC[C@H](CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@H]([C@H](O3)[C@@H](CO)O)O)C(=O)O)[C@H]([C@H](O2)[C@@H](CO)O)O[C@H]2O[C@H]([C@H](CO)O)[C@H]([C@@H]([C@@H]2O)O[C@H]2O[C@H]([C@H](CO[CH]3O[C@H]([C@@H](O[C@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4NC(=O)C)O)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]4NC(=O)C)O)O[C@H]4O[C@H](C)[C@@H]([C@@H]([C@H]4O)O[C@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4NC(=O)C)O)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]4NC(=O)C)O)O[C@H]4O[C@H](C)[C@@H]([C@@H]([C@H]4O)O[C@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4NC(=O)C)O)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]4NC(=O)C)O)O[C@H]4O[C@H](C)[C@@H]([C@@H]([C@H]4O)O[C@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4NC(=O)C)O)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]4NC(=O)C)O)O[C@H]4O[C@H](C)[C@@H]([C@@H]([C@H]4O)O)NC(=O)C)NC(=O)C)NC(=O)C)NC(=O)C)CO)[C@H]([C@@H]([C@@H]3O)O)O)O)[C@H]([C@@H]([C@@H]2O)O[CH]2O[C@H](CO[CH]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O[CH]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[CH]2O[C@H](CO[CH]3O[C@H]([C@H](CO)O)[C@H]([C@@H]([C@@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)O)O)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])C(=O)O)O[C@H]([C@@H]1NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC DZEXDGYTOKBZIY-GVBMLQGBSA-C InChI=1S/C272H462N14O160P4/c1-24-30-36-42-48-54-55-61-67-73-79-85-154(323)399-130(83-77-71-65-59-52-46-40-34-28-5)89-156(325)412-225-170(286-152(321)88-129(82-76-70-64-58-51-45-39-33-27-4)398-153(322)84-78-72-66-60-53-47-41-35-29-6)244(389-107-148-176(331)224(411-155(324)87-128(312)81-75-69-63-57-50-44-38-32-26-3)169(253(407-148)446-450(385,386)387)285-151(320)86-127(311)80-74-68-62-56-49-43-37-31-25-2)410-150(220(225)443-447(376,377)378)109-392-270(267(370)371)91-138(439-272(269(374)375)92-139(438-271(268(372)373)90-131(313)172(327)208(440-271)133(315)94-288)219(212(442-272)136(318)97-291)421-258-199(354)187(342)171(326)114(11)397-258)218(211(441-270)135(317)96-290)422-264-205(360)231(234(444-448(379,380)381)209(414-264)134(316)95-289)432-265-206(361)232(235(445-449(382,383)384)210(415-265)137(319)105-388-255-197(352)190(345)193(348)207(413-255)132(314)93-287)431-263-204(359)226(177(332)149(409-263)108-390-254-196(351)188(343)173(328)140(98-292)400-254)426-266-233(192(347)174(329)141(99-293)401-266)433-259-200(355)189(344)175(330)147(408-259)106-391-256-198(353)191(346)194(349)217(420-256)146(104-298)403-245-161(277-119(16)303)179(334)213(142(100-294)402-245)416-250-166(282-124(21)308)184(339)228(237(435-250)241(364)365)428-260-201(356)221(158(111(8)394-260)274-116(13)300)424-247-163(279-121(18)305)181(336)215(144(102-296)405-247)418-252-168(284-126(23)310)186(341)230(239(437-252)243(368)369)430-262-203(358)223(160(113(10)396-262)276-118(15)302)425-248-164(280-122(19)306)182(337)216(145(103-297)406-248)419-251-167(283-125(22)309)185(340)229(238(436-251)242(366)367)429-261-202(357)222(159(112(9)395-261)275-117(14)301)423-246-162(278-120(17)304)180(335)214(143(101-295)404-246)417-249-165(281-123(20)307)183(338)227(236(434-249)240(362)363)427-257-195(350)178(333)157(110(7)393-257)273-115(12)299/h110-114,127-150,157-239,244-266,287-298,311-319,326-361H,24-109H2,1-23H3,(H,273,299)(H,274,300)(H,275,301)(H,276,302)(H,277,303)(H,278,304)(H,279,305)(H,280,306)(H,281,307)(H,282,308)(H,283,309)(H,284,310)(H,285,320)(H,286,321)(H,362,363)(H,364,365)(H,366,367)(H,368,369)(H,370,371)(H,372,373)(H,374,375)(H2,376,377,378)(H2,379,380,381)(H2,382,383,384)(H2,385,386,387)/p-11/t110-,111-,112-,113-,114?,127-,128-,129-,130-,131?,132?,133?,134?,135?,136?,137?,138?,139?,140?,141?,142-,143-,144-,145-,146?,147?,148-,149?,150?,157+,158+,159+,160+,161-,162-,163-,164-,165+,166+,167+,168+,169-,170-,171?,172?,173?,174?,175?,176-,177?,178+,179-,180-,181-,182-,183-,184-,185-,186-,187?,188?,189?,190?,191?,192?,193?,194?,195-,196?,197?,198?,199?,200?,201-,202-,203-,204?,205?,206?,207?,208?,209?,210?,211?,212?,213-,214-,215-,216-,217?,218?,219?,220-,221+,222?,223+,224-,225-,226?,227+,228+,229+,230+,231?,232?,233?,234?,235?,236+,237+,238+,239+,244-,245?,246-,247-,248?,249-,250-,251-,252-,253?,254?,255?,256?,257-,258?,259?,260-,261-,262-,263?,264?,265?,266?,270?,271?,272?/m1/s1 eca4colipa cpd15458 MNXM6545 eca4und (enterobacterial common antigen)x4 undecaprenyl-diphosphate C151H234N12O67P2 3348 ModelSEED -6 1 0 null 0 -2018.5 20.2621 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CCC=C(C)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1NC(=O)C)O)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1NC(=O)C)O)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1NC(=O)C)O)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1NC(=O)C)O)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)NC(=O)C)NC(=O)C)NC(=O)C)NC(=O)C)O)NC(=O)C CVYQIROAIKSYLV-HBQGRVRBSA-H InChI=1S/C151H240N12O67P2/c1-29-65(2)40-30-41-66(3)42-31-43-67(4)44-32-45-68(5)46-33-47-69(6)48-34-49-70(7)50-35-51-71(8)52-36-53-72(9)54-37-55-73(10)56-38-57-74(11)58-39-59-75(12)64-205-231(201,202)230-232(203,204)229-147-107(163-91(28)179)112(184)124(95(63-167)213-147)217-146-106(162-90(27)178)116(188)131(135(228-146)139(199)200)224-151-120(192)127(99(79(16)209-151)155-83(20)171)220-142-102(158-86(23)174)111(183)123(94(62-166)212-142)216-145-105(161-89(26)177)115(187)130(134(227-145)138(197)198)223-150-119(191)126(98(78(15)208-150)154-82(19)170)219-141-101(157-85(22)173)110(182)122(93(61-165)211-141)215-144-104(160-88(25)176)114(186)129(133(226-144)137(195)196)222-149-118(190)125(97(77(14)207-149)153-81(18)169)218-140-100(156-84(21)172)109(181)121(92(60-164)210-140)214-143-103(159-87(24)175)113(185)128(132(225-143)136(193)194)221-148-117(189)108(180)96(76(13)206-148)152-80(17)168/h29,41,43,45,47,49,51,53,55,57,59,76-79,92-135,140-151,164-167,180-192H,30-40,42,44,46,48,50,52,54,56,58,60-64H2,1-28H3,(H,152,168)(H,153,169)(H,154,170)(H,155,171)(H,156,172)(H,157,173)(H,158,174)(H,159,175)(H,160,176)(H,161,177)(H,162,178)(H,163,179)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H,201,202)(H,203,204)/p-6/b65-29+,66-41+,67-43+,68-45+,69-47+,70-49+,71-51+,72-53+,73-55+,74-57+,75-59+/t76-,77-,78-,79-,92-,93-,94-,95-,96+,97+,98+,99+,100-,101-,102-,103+,104+,105+,106+,107-,108+,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125?,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,140-,141?,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-/m1/s1 eca4und cpd15459 MNXM7670 enlipa phosphoethanolamine KDO(2)-lipid (A) C112H204N3O42P3 2355 ModelSEED -4 1 0 null 0 -1646.19 8.65063 null null null CCCCCCCCCCCCCC(=O)O[C@@H](CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]2O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@]1(C[C@@H](O[C@@]2(C[C@@H](O)[C@H]([C@H](O2)[C@H](OP(=O)(OCC[NH3+])[O-])CO)O)C(=O)[O-])[C@H]([C@H](O1)[C@@H](CO)O)O)C(=O)[O-])CCCCCCCCCCC GSHAAWZSAOJXLM-RQBQWGHISA-H 47762;60085 InChI=1S/C112H208N3O42P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(125)147-84(66-60-54-48-42-35-29-23-17-11-5)74-96(127)151-106-98(115-92(123)73-83(65-59-53-47-41-34-28-22-16-10-4)146-93(124)67-61-55-49-43-36-30-24-18-12-6)107(143-79-89-101(130)105(150-95(126)72-82(119)64-58-52-46-40-33-27-21-15-9-3)97(108(148-89)157-159(138,139)140)114-91(122)71-81(118)63-57-51-45-39-32-26-20-14-8-2)149-90(104(106)156-158(135,136)137)80-144-111(109(131)132)76-87(100(129)102(153-111)86(121)77-116)152-112(110(133)134)75-85(120)99(128)103(154-112)88(78-117)155-160(141,142)145-70-69-113/h81-90,97-108,116-121,128-130H,7-80,113H2,1-6H3,(H,114,122)(H,115,123)(H,131,132)(H,133,134)(H,141,142)(H2,135,136,137)(H2,138,139,140)/p-6/t81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,111-,112-/m1/s1 C21173 enlipa cpd15460 MNXM5748 fe3dhbzs ferric 2,3-dihydroxybenzoylserine C10H10FeNO6 296 ModelSEED 2 1 0 null 0 10000000 10000000 null null null OC[CH]1NC(=O)c2cccc3c2O[Fe]245(O3)Oc3c(O4)c(C(=O)N[CH](COC1=O)C(=O)OC[CH](NC(=O)c1c(O5)c(O2)ccc1)C(=O)[O-])ccc3 IHUQSEJNRLOEKL-UHFFFAOYSA-N InChI=1S/C30H29N3O16.Fe/c34-10-16(31-25(41)13-4-1-7-19(35)22(13)38)29(46)49-12-18(33-27(43)15-6-3-9-21(37)24(15)40)30(47)48-11-17(28(44)45)32-26(42)14-5-2-8-20(36)23(14)39;/h1-9,16-18,34-40H,10-12H2,(H,31,41)(H,32,42)(H,33,43)(H,44,45);/q;+6 fe3dhbzs cpd15461 MNXM90823 fe3hox-un Fe(III)hydoxamate, unloaded C9H23N3O6 269 ModelSEED 0 1 0 null 0 -135.15 2.34541 null null null null fe3hox_un CPD0-2175 cpd15462 MNXM53290 fecrm-un Ferrichrome minus Fe(III) C27H47N9O12 689 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CN(CCC[C@H]1NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](NC(=O)[C@H](NC1=O)CCCN(C(=O)C)O)CCCN(C(=O)C)O)O ZZDYFKJSJLUQON-UFYCRDLUSA-N InChI=1S/C26H43N9O12/c1-16(37)34(46)10-4-7-18-24(42)29-13-22(40)27-12-21(39)28-14-23(41)30-19(6-3-9-33(45)15-36)25(43)32-20(26(44)31-18)8-5-11-35(47)17(2)38/h15,18-20,45-47H,3-14H2,1-2H3,(H,27,40)(H,28,39)(H,29,42)(H,30,41)(H,31,44)(H,32,43)/t18-,19-,20-/m0/s1 fecrm_un CPD0-2205 cpd15463 MNXM90827 feoxam-un ferroxamine minus Fe(3) C25H49N6O8 561 ModelSEED 1 1 0 null 0 -222.92 4.42391 null null null null feoxam_un cpd15464 MNXM6270 fldox flavodoxin (oxidized) X 1 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd15465 MNXM6271 fldrd flavodoxin (reduced) H2X 3 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null flxr cpd15466 MNXM1742 frulys fructoselysine C12H25N2O7 309 ModelSEED 1 1 0 null 0 -247.76 1.81958 null null null OC[C@H]([C@H]([C@@H](C(=O)C[NH2+]CCCC[C@@H](C(=O)[O-])[NH3+])O)O)O BFSYFTQDGRDJNV-AYHFEMFVSA-O 24109;61393;63523 InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/p+1/t7-,9+,10+,11+/m0/s1 C16488 frulys FRUCTOSELYSINE cpd15467 MNXM11605 frulysp fructoselysine Phosphate C12H25N2O10P 388 ModelSEED 0 1 0 null 0 -461.12 1.79584 null null null null frulysp cpd15468 MNXM97117 g3ps Glycerophosphoserine C6H13NO8P 258 ModelSEED -1 1 0 null 0 -391.33 0.684909 null null null OC[C@H](COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-])O ZWZWYGMENQVNFU-UHNVWZDZSA-M 61931;62013;64765;64945 InChI=1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/p-1/t4-,5+/m1/s1 g3ps CPD0-2030 cpd15469 MNXM54163 gagicolipa galactosyl-glucosyl-inner core oligosaccharide lipid A C157H271N2O84P4 3655 ModelSEED -11 1 0 null 0 -3135.42 17.2336 null null null CCCCCCCCCCC[C@H](CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[CH](COC2(C[CH](OC3(C[CH](OC4(C[CH](O)[CH]([CH](O4)[CH](CO)O)O)C(=O)O)[CH]([CH](O3)[CH](CO)O)O[CH]3O[CH](C)[CH]([CH]([CH]3O)O)O)C(=O)O)[CH]([CH](O2)[CH](CO)O)O[CH]2O[CH]([CH](CO)O)[CH]([CH]([CH]2O)O[CH]2O[CH]([CH](CO[CH]3O[CH]([CH](CO)O)[CH]([CH]([CH]3O)O)O)O)[CH]([CH]([CH]2O)O[CH]2O[CH](CO[CH]3O[CH](CO)[CH]([CH]([CH]3O)O)O)[CH]([CH]([CH]2O)O)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])C(=O)O)O[C@H]([C@@H]1NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)OC[C@H]1O[CH](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC XCYFJKYUDKZCQY-RQZVRRRJSA-C InChI=1S/C157H282N2O84P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-108(178)221-91(67-61-55-49-43-36-30-24-18-12-5)73-110(180)227-139-112(159-106(176)72-90(66-60-54-48-42-35-29-23-17-11-4)220-107(177)68-62-56-50-44-37-31-25-19-13-6)144(216-85-103-117(185)138(226-109(179)71-89(167)65-59-53-47-41-34-28-22-16-10-3)111(145(223-103)243-247(212,213)214)158-105(175)70-88(166)64-58-52-46-40-33-27-21-15-9-2)225-104(137(139)240-244(203,204)205)86-218-155(152(197)198)75-99(236-157(154(201)202)76-100(235-156(153(199)200)74-92(168)114(182)130(237-156)94(170)78-161)136(134(239-157)97(173)81-164)231-148-125(193)118(186)113(181)87(7)219-148)135(133(238-155)96(172)80-163)232-150-127(195)140(142(241-245(206,207)208)131(229-150)95(171)79-162)234-151-128(196)141(233-149-126(194)120(188)116(184)102(224-149)84-217-146-123(191)119(187)115(183)101(82-165)222-146)143(242-246(209,210)211)132(230-151)98(174)83-215-147-124(192)121(189)122(190)129(228-147)93(169)77-160/h87-104,111-151,160-174,181-196H,8-86H2,1-7H3,(H,158,175)(H,159,176)(H,197,198)(H,199,200)(H,201,202)(H2,203,204,205)(H2,206,207,208)(H2,209,210,211)(H2,212,213,214)/p-11/t87?,88-,89-,90-,91-,92?,93?,94?,95?,96?,97?,98?,99?,100?,101?,102?,103-,104?,111-,112-,113?,114?,115?,116?,117-,118?,119?,120?,121?,122?,123?,124?,125?,126?,127?,128?,129?,130?,131?,132?,133?,134?,135?,136?,137-,138-,139-,140?,141?,142?,143?,144-,145?,146?,147?,148?,149?,150?,151?,155?,156?,157?/m1/s1 gagicolipa CPD0-2258 cpd15470 MNXM55196 garagund glucosyl-O-acetyl-rhamanosyl-N-acetylglucosamyl-undecaprenyl diphosphate C77H125NO22P2 1477 ModelSEED -2 1 0 null 0 -627.59 7.25867 null null null OC[CH]1O[CH](OP(=O)(OP(=O)(OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)[O-])[O-])[CH]([CH]([CH]1O)O[CH]1O[CH](C)[CH]([CH]([CH]1OC(=O)C)O[CH]1O[CH](CO)[CH]([CH]([CH]1O)O)O)O)NC(=O)C QZKSQRMITRSRFM-QUNHHUOXSA-L InChI=1S/C77H127NO22P2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)46-47-92-101(88,89)100-102(90,91)99-75-66(78-62(14)81)72(69(85)65(49-80)95-75)97-77-74(94-63(15)82)73(67(83)61(13)93-77)98-76-71(87)70(86)68(84)64(48-79)96-76/h26,28,30,32,34,36,38,40,42,44,46,61,64-77,79-80,83-87H,16-25,27,29,31,33,35,37,39,41,43,45,47-49H2,1-15H3,(H,78,81)(H,88,89)(H,90,91)/p-2/b51-28+,52-30+,53-32+,54-34+,55-36+,56-38+,57-40+,58-42+,59-44+,60-46+ garagund CPD0-2215 cpd15472 MNXM54801 gdpofuc GDP-4-oxo-L-fucose C16H21N5O15P2 585 ModelSEED -2 1 0 null 0 -630.29 3.58188 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[CH]2O[C@@H](C)C(=O)[C@H]([C@@H]2O)O)[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O PNHLMHWWFOPQLK-WAMCPPDZSA-L 28530;21155;5216 InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5+,8+,9+,10+,11-,14+,15?/m0/s1 gdpofuc CPD0-2128 cpd15473 MNXM54130 gfgaragund galactofuranosyl-glucosyl-O-acetyl-rhamanosyl-N-acetylglucosamyl-undecaprenyl diphosphate C83H135NO27P2 1639 ModelSEED -2 1 0 null 0 -785.83 8.17047 null null null OC[CH]([CH]1O[CH]([CH]([CH]1O)O)OC[CH]1O[CH](O[CH]2[CH](OC(=O)C)[CH](O[CH]3[CH](NC(=O)C)[CH](O[CH]([CH]3O)CO)OP(=O)(OP(=O)(OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)[O-])[O-])O[CH]([CH]2O)C)[CH]([CH]([CH]1O)O)O)O SOZYQWIVOMQYML-KIWKAZHESA-L InChI=1S/C83H137NO27P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-102-112(97,98)111-113(99,100)110-80-68(84-63(14)87)77(71(92)66(49-86)105-80)108-83-79(104-64(15)88)78(69(90)62(13)103-83)109-82-74(95)72(93)70(91)67(106-82)50-101-81-75(96)73(94)76(107-81)65(89)48-85/h26,28,30,32,34,36,38,40,42,44,46,62,65-83,85-86,89-96H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,84,87)(H,97,98)(H,99,100)/p-2/b52-28+,53-30+,54-32+,55-34+,56-36+,57-38+,58-40+,59-42+,60-44+,61-46+ gfgaragund CPD0-2219 cpd15475 MNXM55192 ggagicolipa glucosyl-galactosyl-glucosyl-inner core oligosaccharide lipid A C163H281N2O89P4 3817 ModelSEED -11 1 0 null 0 -3293.9 18.6416 null null null CCCCCCCCCCC[C@H](CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[CH](COC2(C[CH](OC3(C[CH](OC4(C[CH](O)[CH]([CH](O4)[CH](CO)O)O)C(=O)O)[CH]([CH](O3)[CH](CO)O)O[CH]3O[CH](C)[CH]([CH]([CH]3O)O)O)C(=O)O)[CH]([CH](O2)[CH](CO)O)O[CH]2O[CH]([CH](CO)O)[CH]([CH]([CH]2O)O[CH]2O[CH]([CH](CO[CH]3O[CH]([CH](CO)O)[CH]([CH]([CH]3O)O)O)O)[CH]([CH]([CH]2O)O[CH]2O[CH](CO[CH]3O[CH](CO)[CH]([CH]([CH]3O)O)O)[CH]([CH]([CH]2O)O[CH]2O[CH](CO)[CH]([CH]([CH]2O)O)O)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])C(=O)O)O[C@H]([C@@H]1NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)OC[C@H]1O[CH](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC WLEFLXRCTUWFSD-CCRRCLIHSA-C InChI=1S/C163H292N2O89P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-110(185)230-92(67-61-55-49-43-36-30-24-18-12-5)73-112(187)237-143-114(165-108(183)72-91(66-60-54-48-42-35-29-23-17-11-4)229-109(184)68-62-56-50-44-37-31-25-19-13-6)149(225-85-104-119(192)142(236-111(186)71-90(174)65-59-53-47-41-34-28-22-16-10-3)113(150(233-104)254-258(221,222)223)164-107(182)70-89(173)64-58-52-46-40-33-27-21-15-9-2)235-106(141(143)251-255(212,213)214)87-227-161(158(206)207)75-100(247-163(160(210)211)76-101(246-162(159(208)209)74-93(175)116(189)134(248-162)95(177)78-167)140(138(250-163)98(180)81-170)241-153-128(201)121(194)115(188)88(7)228-153)139(137(249-161)97(179)80-169)242-156-131(204)145(147(252-256(215,216)217)135(239-156)96(178)79-168)245-157-132(205)146(148(253-257(218,219)220)136(240-157)99(181)84-224-152-127(200)124(197)125(198)133(238-152)94(176)77-166)244-155-130(203)144(243-154-129(202)123(196)118(191)103(83-172)232-154)120(193)105(234-155)86-226-151-126(199)122(195)117(190)102(82-171)231-151/h88-106,113-157,166-181,188-205H,8-87H2,1-7H3,(H,164,182)(H,165,183)(H,206,207)(H,208,209)(H,210,211)(H2,212,213,214)(H2,215,216,217)(H2,218,219,220)(H2,221,222,223)/p-11/t88?,89-,90-,91-,92-,93?,94?,95?,96?,97?,98?,99?,100?,101?,102?,103?,104-,105?,106?,113-,114-,115?,116?,117?,118?,119-,120?,121?,122?,123?,124?,125?,126?,127?,128?,129?,130?,131?,132?,133?,134?,135?,136?,137?,138?,139?,140?,141-,142-,143-,144?,145?,146?,147?,148?,149-,150?,151?,152?,153?,154?,155?,156?,157?,161?,162?,163?/m1/s1 ggagicolipa CPD0-2261 cpd15477 MNXM55193 gggagicolipa glucosyl-glucosyl-galactosyl-glucosyl-inner core oligosaccharide lipid A C169H291N2O94P4 3979 ModelSEED -11 1 0 null 0 -3452.38 20.0652 null null null CCCCCCCCCCC[C@H](CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[CH](COC2(C[CH](OC3(C[CH](OC4(C[CH](O)[CH]([CH](O4)[CH](CO)O)O)C(=O)O)[CH]([CH](O3)[CH](CO)O)O[CH]3O[CH](C)[CH]([CH]([CH]3O)O)O)C(=O)O)[CH]([CH](O2)[CH](CO)O)O[CH]2O[CH]([CH](CO)O)[CH]([CH]([CH]2O)O[CH]2O[CH]([CH](CO[CH]3O[CH]([CH](CO)O)[CH]([CH]([CH]3O)O)O)O)[CH]([CH]([CH]2O)O[CH]2O[CH](CO[CH]3O[CH](CO)[CH]([CH]([CH]3O)O)O)[CH]([CH]([CH]2O)O[CH]2O[CH](CO)[CH]([CH]([CH]2O[CH]2O[CH](CO)[CH]([CH]([CH]2O)O)O)O)O)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])C(=O)O)O[C@H]([C@@H]1NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)OC[C@H]1O[CH](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC DJHBKVISRABJNG-HEIPHTFDSA-C InChI=1S/C169H302N2O94P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-112(192)239-93(67-61-55-49-43-36-30-24-18-12-5)73-114(194)247-147-116(171-110(190)72-92(66-60-54-48-42-35-29-23-17-11-4)238-111(191)68-62-56-50-44-37-31-25-19-13-6)154(234-86-106-122(200)146(246-113(193)71-91(181)65-59-53-47-41-34-28-22-16-10-3)115(155(243-106)265-269(230,231)232)170-109(189)70-90(180)64-58-52-46-40-33-27-21-15-9-2)245-108(145(147)262-266(221,222)223)88-236-167(164(215)216)75-101(258-169(166(219)220)76-102(257-168(165(217)218)74-94(182)118(196)138(259-168)96(184)78-173)144(142(261-169)99(187)81-176)251-158-132(210)124(202)117(195)89(7)237-158)143(141(260-167)98(186)80-175)252-161-135(213)149(152(263-267(224,225)226)139(249-161)97(185)79-174)255-162-136(214)150(153(264-268(227,228)229)140(250-162)100(188)85-233-157-131(209)127(205)129(207)137(248-157)95(183)77-172)254-160-134(212)148(123(201)107(244-160)87-235-156-130(208)125(203)119(197)103(82-177)240-156)253-163-151(128(206)121(199)105(84-179)242-163)256-159-133(211)126(204)120(198)104(83-178)241-159/h89-108,115-163,172-188,195-214H,8-88H2,1-7H3,(H,170,189)(H,171,190)(H,215,216)(H,217,218)(H,219,220)(H2,221,222,223)(H2,224,225,226)(H2,227,228,229)(H2,230,231,232)/p-11/t89?,90-,91-,92-,93-,94?,95?,96?,97?,98?,99?,100?,101?,102?,103?,104?,105?,106-,107?,108?,115-,116-,117?,118?,119?,120?,121?,122-,123?,124?,125?,126?,127?,128?,129?,130?,131?,132?,133?,134?,135?,136?,137?,138?,139?,140?,141?,142?,143?,144?,145-,146-,147-,148?,149?,150?,151?,152?,153?,154-,155?,156?,157?,158?,159?,160?,161?,162?,163?,167?,168?,169?/m1/s1 gggagicolipa CPD0-2259 cpd15478 MNXM54308 ggluptrc gamma-glutamyl-putrescine C9H20N3O3 218 ModelSEED 1 1 0 null 0 -113 0.941085 null null null null WKGTVHGVLRCTCF-UHFFFAOYSA-O 48006 InChI=1S/C9H19N3O3/c10-5-1-2-6-12-8(13)4-3-7(11)9(14)15/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/p+1 ggptrc cpd15479 MNXM55194 gicolipa glucosyl-inner core oligosaccharide lipid A C151H261N2O79P4 3493 ModelSEED -11 1 0 null 0 -2976.94 15.8455 null null null CCCCCCCCCCC[C@H](CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[CH](COC2(C[CH](OC3(C[CH](OC4(C[CH](O)[CH]([CH](O4)[CH](CO)O)O)C(=O)O)[CH]([CH](O3)[CH](CO)O)O[CH]3O[CH](C)[CH]([CH]([CH]3O)O)O)C(=O)O)[CH]([CH](O2)[CH](CO)O)O[CH]2O[CH]([CH](CO)O)[CH]([CH]([CH]2O)O[CH]2O[CH]([CH](CO[CH]3O[CH]([CH](CO)O)[CH]([CH]([CH]3O)O)O)O)[CH]([CH]([CH]2O)O[CH]2O[CH](CO)[CH]([CH]([CH]2O)O)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])C(=O)O)O[C@H]([C@@H]1NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)OC[C@H]1O[CH](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC JIYBFSMTJJSDHN-XHEUBBKESA-C InChI=1S/C151H272N2O79P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-106(172)211-90(67-61-55-49-43-36-30-24-18-12-5)73-108(174)216-134-110(153-104(170)72-89(66-60-54-48-42-35-29-23-17-11-4)210-105(171)68-62-56-50-44-37-31-25-19-13-6)139(207-84-101-114(178)133(215-107(173)71-88(161)65-59-53-47-41-34-28-22-16-10-3)109(140(213-101)232-236(203,204)205)152-103(169)70-87(160)64-58-52-46-40-33-27-21-15-9-2)214-102(132(134)229-233(194,195)196)85-208-149(146(188)189)75-98(225-151(148(192)193)76-99(224-150(147(190)191)74-91(162)112(176)125(226-150)93(164)78-155)131(129(228-151)96(167)81-158)220-142-120(184)115(179)111(175)86(7)209-142)130(128(227-149)95(166)80-157)221-144-122(186)135(137(230-234(197,198)199)126(218-144)94(165)79-156)223-145-123(187)136(222-143-121(185)116(180)113(177)100(82-159)212-143)138(231-235(200,201)202)127(219-145)97(168)83-206-141-119(183)117(181)118(182)124(217-141)92(163)77-154/h86-102,109-145,154-168,175-187H,8-85H2,1-7H3,(H,152,169)(H,153,170)(H,188,189)(H,190,191)(H,192,193)(H2,194,195,196)(H2,197,198,199)(H2,200,201,202)(H2,203,204,205)/p-11/t86?,87-,88-,89-,90-,91?,92?,93?,94?,95?,96?,97?,98?,99?,100?,101-,102?,109-,110-,111?,112?,113?,114-,115?,116?,117?,118?,119?,120?,121?,122?,123?,124?,125?,126?,127?,128?,129?,130?,131?,132-,133-,134-,135?,136?,137?,138?,139-,140?,141?,142?,143?,144?,145?,149?,150?,151?/m1/s1 gicolipa CPD0-2247 cpd15480 MNXM90831 grxox glutaredoxin (oxidized) C6H7NO2R2S2 191 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null grxox cpd15481 MNXM90719 gtd glutaredoxin (reduced) C6H9NO2R2S2 193 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null grxrd cpd15482 MNXM56096 hacolipa hepta-acylated core oligosaccharide lipid A C192H337N2O101P4 4409 ModelSEED -7 1 0 null 0 -3662.05 21.9807 null null null CCCCCCCCCCC[C@H](CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[CH](COC2(C[CH](OC3(C[CH](OC4(C[CH](O)[CH]([CH](O4)[CH](CO)O)O)C(=O)O)[CH]([CH](O3)[CH](CO)O)O[CH]3O[CH](C)[CH]([CH]([CH]3O)O)O)C(=O)O)[CH]([CH](O2)[CH](CO)O)O[CH]2O[CH]([CH](CO)O)[CH]([CH]([CH]2O)O[CH]2O[CH]([CH](CO[CH]3O[CH]([CH](CO)O)[CH]([CH]([CH]3O)O)O)O)[CH]([CH]([CH]2O)O[CH]2O[CH](CO[CH]3O[CH](CO)[CH]([CH]([CH]3O)O)O)[CH]([CH]([CH]2O)O[CH]2O[CH](CO)[CH]([CH]([CH]2O[CH]2O[CH](CO[CH]3O[CH]([CH](CO)O)[CH]([CH]([CH]3O)O)O)[CH]([CH]([CH]2O)O)O)O)O)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])C(=O)O)O[C@H]([C@@H]1NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)OC[C@H]1O[CH](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@H](OC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC JLJOZBMTEAUFBB-YPGZVPPXSA-C InChI=1S/C192H344N2O101P4/c1-9-16-23-30-37-44-46-47-49-56-63-69-76-83-128(214)266-107(79-72-65-58-51-40-33-26-19-12-4)86-126(212)193-133-168(275-131(217)85-106(203)78-71-64-57-50-39-32-25-18-11-3)140(224)123(271-177(133)295-299(257,258)259)102-261-176-134(194-127(213)87-108(80-73-66-59-52-41-34-27-20-13-5)267-129(215)82-75-68-61-54-43-36-29-22-15-7)169(276-132(218)88-109(81-74-67-60-53-42-35-28-21-14-6)268-130(216)84-77-70-62-55-48-45-38-31-24-17-10-2)167(292-296(248,249)250)125(274-176)104-264-190(187(242)243)90-118(288-192(189(246)247)91-119(287-191(188(244)245)89-110(204)136(220)160(289-191)113(207)94-197)166(164(291-192)116(210)97-200)281-181-153(237)142(226)135(219)105(8)265-181)165(163(290-190)115(209)96-199)282-184-156(240)171(174(293-297(251,252)253)161(279-184)114(208)95-198)285-185-157(241)172(175(294-298(254,255)256)162(280-185)117(211)100-260-179-151(235)145(229)148(232)158(277-179)111(205)92-195)284-183-155(239)170(141(225)124(273-183)103-262-178-150(234)143(227)137(221)120(98-201)269-178)283-186-173(147(231)138(222)121(99-202)270-186)286-182-154(238)144(228)139(223)122(272-182)101-263-180-152(236)146(230)149(233)159(278-180)112(206)93-196/h105-125,133-186,195-211,219-241H,9-104H2,1-8H3,(H,193,212)(H,194,213)(H,242,243)(H,244,245)(H,246,247)(H2,248,249,250)(H2,251,252,253)(H2,254,255,256)(H2,257,258,259)/p-11/t105?,106-,107-,108-,109-,110?,111?,112?,113?,114?,115?,116?,117?,118?,119?,120?,121?,122?,123-,124?,125?,133-,134-,135?,136?,137?,138?,139?,140-,141?,142?,143?,144?,145?,146?,147?,148?,149?,150?,151?,152?,153?,154?,155?,156?,157?,158?,159?,160?,161?,162?,163?,164?,165?,166?,167-,168-,169-,170?,171?,172?,173?,174?,175?,176-,177?,178?,179?,180?,181?,182?,183?,184?,185?,186?,190?,191?,192?/m1/s1 CPD0-2264 cpd15483 MNXM93466 halipa hepta-acylated KDO(2)-lipid (A) C126H228N2O40P2 2470 ModelSEED -4 1 0 null 0 -1465.45 9.52844 null null null CCCCCCCCCCCCCCCC(=O)O[C@@H](CC(=O)N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)O)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)OC(=O)C[C@H](OC(=O)CCCCCCCCCCCCC)CCCCCCCCCCC)OP(=O)([O-])[O-])OP(=O)([O-])[O-])CCCCCCCCCCC FKGIQBXWASHJRH-JYIPIDLLSA-J InChI=1S/C110H208N2O26P2/c1-8-15-22-29-36-43-45-46-48-55-62-69-75-81-98(117)130-91(78-71-64-57-50-39-32-25-18-11-4)85-96(115)111-103-107(135-101(120)84-90(114)77-70-63-56-49-38-31-24-17-10-3)105(122)95(134-110(103)138-140(126,127)128)89-129-109-104(112-97(116)86-92(79-72-65-58-51-40-33-26-19-12-5)131-99(118)82-74-68-61-54-47-44-37-30-23-16-9-2)108(106(94(88-113)133-109)137-139(123,124)125)136-102(121)87-93(80-73-66-59-52-41-34-27-20-13-6)132-100(119)83-76-67-60-53-42-35-28-21-14-7/h90-95,103-110,113-114,122H,8-89H2,1-7H3,(H,111,115)(H,112,116)(H2,123,124,125)(H2,126,127,128)/p-4/t90-,91?,92-,93-,94-,95-,103-,104-,105-,106-,107-,108-,109-,110-/m1/s1 halipa cpd15484 MNXM2582 hhlipa heptosyl-heptosyl-kdo2-lipidA C124H220N2O51P2 2617 ModelSEED -6 1 0 null 0 -1840.48 10.8465 null null null CCCCCCCCCCCCCC(=O)O[C@@H](CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]2O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]1(C[C@@H](O[C@@]2(C[C@@H](O)[C@H]([C@H](O2)[CH](CO)O)O)C(=O)[O-])[C@H]([C@H](O1)[C@@H](CO)O)O[CH]1O[CH]([C@H](CO)O)[C@H]([C@@H]([C@@H]1O)O[CH]1O[CH]([C@H](CO)O)[C@H]([C@@H]([C@@H]1O)O)O)O)C(=O)[O-])CCCCCCCCCCC HHPCMWTVGVTYIC-CFEULOSXSA-H 61507;61523 InChI=1S/C124H226N2O51P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(141)164-84(66-60-54-48-42-35-29-23-17-11-5)72-98(143)168-115-100(126-94(139)71-83(65-59-53-47-41-34-28-22-16-10-4)163-95(140)67-61-55-49-43-36-30-24-18-12-6)117(161-79-91-102(145)114(167-97(142)70-82(132)64-58-52-46-40-33-27-21-15-9-3)99(118(165-91)177-179(158,159)160)125-93(138)69-81(131)63-57-51-45-39-32-26-20-14-8-2)166-92(113(115)176-178(155,156)157)80-162-123(121(151)152)74-90(173-124(122(153)154)73-85(133)101(144)110(174-124)88(136)77-129)112(111(175-123)89(137)78-130)171-120-107(150)116(106(149)109(170-120)87(135)76-128)172-119-105(148)103(146)104(147)108(169-119)86(134)75-127/h81-92,99-120,127-137,144-150H,7-80H2,1-6H3,(H,125,138)(H,126,139)(H,151,152)(H,153,154)(H2,155,156,157)(H2,158,159,160)/p-6/t81-,82-,83-,84-,85-,86+,87+,88-,89-,90-,91-,92-,99-,100-,101-,102-,103+,104+,105+,106-,107+,108-,109-,110-,111-,112-,113-,114-,115-,116+,117-,118-,119-,120-,123-,124-/m1/s1 hhlipa CPD0-930 cpd15485 MNXM2680 hlipa heptosyl-kdo2-lipidA C117H208N2O45P2 2424 ModelSEED -6 1 0 null 0 -1645.58 9.63067 null null null CCCCCCCCCCCCCC(=O)O[C@@H](CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]2O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]1(C[C@@H](O[C@@]2(C[C@@H](O)[C@H]([C@H](O2)[CH](CO)O)O)C(=O)[O-])[C@H]([C@H](O1)[C@@H](CO)O)O[CH]1O[CH]([C@H](CO)O)[C@H]([C@@H]([C@@H]1O)O)O)C(=O)[O-])CCCCCCCCCCC HPDZKCJEWNZSML-YOZKHJKSSA-H 61502;61528 InChI=1S/C117H214N2O45P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(132)153-83(66-60-54-48-42-35-29-23-17-11-5)72-96(134)157-110-98(119-92(130)71-82(65-59-53-47-41-34-28-22-16-10-4)152-93(131)67-61-55-49-43-36-30-24-18-12-6)111(150-78-89-100(136)109(156-95(133)70-81(124)64-58-52-46-40-33-27-21-15-9-3)97(112(154-89)164-166(147,148)149)118-91(129)69-80(123)63-57-51-45-39-32-26-20-14-8-2)155-90(108(110)163-165(144,145)146)79-151-116(114(140)141)74-88(160-117(115(142)143)73-84(125)99(135)105(161-117)86(127)76-121)107(106(162-116)87(128)77-122)159-113-103(139)101(137)102(138)104(158-113)85(126)75-120/h80-90,97-113,120-128,135-139H,7-79H2,1-6H3,(H,118,129)(H,119,130)(H,140,141)(H,142,143)(H2,144,145,146)(H2,147,148,149)/p-6/t80-,81-,82-,83-,84-,85+,86-,87-,88-,89-,90-,97-,98-,99-,100-,101+,102+,103+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,116-,117-/m1/s1 hlipa CPD0-929 cpd15486 MNXM6359 hmfurn 4-hydroxy-5-methyl-3-2H-furanone C5H5O3 113 ModelSEED -1 1 0 null 0 -78.12 1.55753 null null null [O-]C1=C[OH+]C(=C1[O-])C DLVYTANECMRFGX-UHFFFAOYSA-N HMDB31859 74456 InChI=1S/C5H6O3/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3 hmfurn CPD-10204 cpd15487 MNXM1051 hmgth hydroxymethylglutathione C11H18N3O7S 336 ModelSEED -1 1 0 null 0 -251.32 1.61631 null null null null PIUSLWSYOYFRFR-BQBZGAKWSA-M HMDB04662 5692221 22052;48926;34963;40619;58758 InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-1/t6-,7-/m0/s1 C14180 hmgth S-HYDROXYMETHYLGLUTATHIONE cpd15488 MNXM56168 hphhlipa heptosyl-phospho-heptosyl-heptosyl-kdo2-lipidA C131H231N2O60P3 2887 ModelSEED -8 1 0 null 0 -2247.88 12.1183 null null null CCCCCCCCCCC[C@H](CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](CO[C@@]2(C[C@@H](OC3(C[CH](O)[CH]([CH](O3)[CH](CO)O)O)C(=O)[O-])[C@H]([C@H](O2)[C@@H](CO)O)O[CH]2O[CH]([C@H](CO)O)[C@H]([C@@H]([C@@H]2O)O[CH]2O[CH]([C@H](CO[CH]3O[CH]([CH](CO)O)[CH]([CH]([CH]3O)O)O)O)[C@H]([C@@H]([C@@H]2O)O)OP(=O)([O-])[O-])O)C(=O)[O-])O[C@H]([C@@H]1NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC OCKKDDJUVZAABC-XSAOWLIJSA-G InChI=1S/C131H239N2O60P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(149)178-85(66-60-54-48-42-35-29-23-17-11-5)72-100(151)182-120-102(133-96(147)71-84(65-59-53-47-41-34-28-22-16-10-4)177-97(148)67-61-55-49-43-36-30-24-18-12-6)123(175-80-93-104(153)119(181-99(150)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(124(179-93)193-196(171,172)173)132-95(146)69-82(138)63-57-51-45-39-32-26-20-14-8-2)180-94(118(120)191-194(165,166)167)81-176-130(128(161)162)74-92(188-131(129(163)164)73-86(140)103(152)114(189-131)89(143)77-136)117(116(190-130)90(144)78-137)186-127-111(160)121(110(159)113(184-127)88(142)76-135)187-126-109(158)107(156)122(192-195(168,169)170)115(185-126)91(145)79-174-125-108(157)105(154)106(155)112(183-125)87(141)75-134/h82-94,101-127,134-145,152-160H,7-81H2,1-6H3,(H,132,146)(H,133,147)(H,161,162)(H,163,164)(H2,165,166,167)(H2,168,169,170)(H2,171,172,173)/p-7/t82-,83-,84-,85-,86?,87?,88+,89?,90-,91+,92-,93-,94-,101-,102-,103?,104-,105?,106?,107-,108?,109+,110-,111+,112?,113?,114?,115?,116-,117-,118-,119-,120-,121+,122+,123-,124-,125?,126?,127?,130-,131?/m1/s1 hphhlipa CPD0-2238 cpd15489 MNXM92389 icolipa inner core oligosaccharide lipid A C145H255N2O74P4 3331 ModelSEED -7 1 0 null 0 -2818.46 14.4829 null null null null cpd15491 MNXM58983 kdo2lipid4p KDO(2)-lipid IV(A) with palmitoleoyl C100H178N2O38P2 2076 ModelSEED -4 1 0 null 0 -1403.83 7.86666 null null null CCCCCCCCCCCCCCCC(=O)O[C@@H](CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]2O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O[C@@H]([C@H]([C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)O)OP(=O)([O-])[O-])CO[C@@]1(C[C@@H](O[C@@]2(C[C@@H](O)[C@H]([C@H](O2)[C@@H](CO)O)O)C(=O)[O-])[C@H]([C@H](O1)[C@@H](CO)O)O)C(=O)[O-])CCCCCCCCCCC LDKYKDQAKNLWER-RLUYZOBBSA-H InChI=1S/C100H184N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(113)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(112)102-86-94(135-84(115)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(69-130-99(97(119)120)65-77(88(117)91(137-99)76(110)67-104)136-100(98(121)122)64-74(108)87(116)90(138-100)75(109)66-103)133-95(86)129-68-78-89(118)93(134-83(114)61-71(106)56-51-46-41-36-28-23-18-13-8-3)85(96(132-78)140-142(126,127)128)101-80(111)60-70(105)55-50-45-40-35-27-22-17-12-7-2/h70-79,85-96,103-110,116-118H,6-69H2,1-5H3,(H,101,111)(H,102,112)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)/p-6/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-/m1/s1 kdo2lipid4p CPD0-2265 cpd15492 MNXM58984 kphphhlipa kdo-phospho-heptosyl-phospho-heptosyl-heptosyl-kdo2-lipidA C139H241N2O70P4 3185 ModelSEED -11 1 0 null 0 -2696.21 13.2181 null null null CCCCCCCCCCC[CH](CC(=O)O[CH]1[CH](OP(=O)([O-])[O-])[CH](COC2(C[CH](OC3(C[CH](OC4(C[CH](O)[CH]([CH](O4)[CH](CO)O)O)C(=O)O)[CH]([CH](O3)[CH](CO)O)O)C(=O)O)[CH]([CH](O2)[CH](CO)O)O[CH]2O[CH]([CH](CO)O)[CH]([CH]([CH]2O)O[CH]2O[CH]([CH](CO[CH]3O[CH]([CH](CO)O)[CH]([CH]([CH]3O)O)O)O)[CH]([CH]([CH]2O)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])C(=O)O)O[CH]([CH]1NC(=O)C[CH](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)OC[CH]1O[CH](OP(=O)([O-])[O-])[CH]([CH]([CH]1O)OC(=O)C[CH](CCCCCCCCCCC)O)NC(=O)C[CH](CCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC HKWVBDGTKAFRJF-UHFFFAOYSA-C InChI=1S/C139H252N2O70P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-102(159)193-87(66-60-54-48-42-35-29-23-17-11-5)72-104(161)197-125-106(141-100(157)71-86(65-59-53-47-41-34-28-22-16-10-4)192-101(158)67-61-55-49-43-36-30-24-18-12-6)129(190-82-97-109(164)124(196-103(160)70-85(148)64-58-52-46-40-33-27-21-15-9-3)105(130(194-97)211-215(186,187)188)140-99(156)69-84(147)63-57-51-45-39-32-26-20-14-8-2)195-98(123(125)208-212(177,178)179)83-191-137(134(171)172)75-96(204-139(136(175)176)74-95(108(163)118(206-139)91(152)78-144)203-138(135(173)174)73-88(149)107(162)117(205-138)90(151)77-143)122(121(207-137)93(154)80-146)201-133-115(170)126(128(210-214(183,184)185)119(199-133)92(153)79-145)202-132-114(169)112(167)127(209-213(180,181)182)120(200-132)94(155)81-189-131-113(168)110(165)111(166)116(198-131)89(150)76-142/h84-98,105-133,142-155,162-170H,7-83H2,1-6H3,(H,140,156)(H,141,157)(H,171,172)(H,173,174)(H,175,176)(H2,177,178,179)(H2,180,181,182)(H2,183,184,185)(H2,186,187,188)/p-11 kphphhlipa CPD0-2257 cpd15493 MNXM6016 lipa_cold cold adapted KDO(2)-lipid (A) C114H204N2O39P2 2286 ModelSEED -4 1 0 null 0 -1421.84 8.66828 null null null CCCCCCCCCCCCCC(=O)O[C@@H](CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]2O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]1(C[C@@H](O[C@@]2(C[C@@H](O)[C@H]([C@H](O2)[C@@H](CO)O)O)C(=O)[O-])[C@H]([C@H](O1)[C@@H](CO)O)O)C(=O)[O-])CCCCCCCCCCC YMYMIWUIGJUAIZ-LSPGFKFTSA-H 61522;61556 InChI=1S/C114H208N2O39P2/c1-7-13-19-25-31-37-39-40-42-48-54-59-65-71-95(126)145-85(69-63-57-51-45-35-29-23-17-11-5)75-94(125)116-100-108(150-98(129)76-86(70-64-58-52-46-36-30-24-18-12-6)146-96(127)72-66-60-53-47-41-38-32-26-20-14-8-2)106(154-156(137,138)139)92(82-144-113(111(133)134)78-90(102(131)105(152-113)89(123)80-118)151-114(112(135)136)77-87(121)101(130)104(153-114)88(122)79-117)148-109(100)143-81-91-103(132)107(149-97(128)74-84(120)68-62-56-50-44-34-28-22-16-10-4)99(110(147-91)155-157(140,141)142)115-93(124)73-83(119)67-61-55-49-43-33-27-21-15-9-3/h37,39,83-92,99-110,117-123,130-132H,7-36,38,40-82H2,1-6H3,(H,115,124)(H,116,125)(H,133,134)(H,135,136)(H2,137,138,139)(H2,140,141,142)/p-6/b39-37-/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,113-,114-/m1/s1 lipa_cold KDO2-LIPID-IVA-COLD cpd15494 MNXM61025 malthp Maltoheptaose C42H72O36 1152 ModelSEED 0 1 0 null 0 -1169.16 10.573 null null null null ZHZITDGOAFCURV-VVTKTIMZSA-N HMDB13000 62010 InChI=1S/C42H72O36/c43-1-9(51)17(53)31(10(52)2-44)73-38-26(62)20(56)33(12(4-46)68-38)75-40-28(64)22(58)35(14(6-48)70-40)77-42-30(66)24(60)36(16(8-50)72-42)78-41-29(65)23(59)34(15(7-49)71-41)76-39-27(63)21(57)32(13(5-47)69-39)74-37-25(61)19(55)18(54)11(3-45)67-37/h1,9-42,44-66H,2-8H2/t9-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+/m0/s1 malthp CPD0-1133 cpd15495 MNXM1538 maltpt Maltopentaose C30H52O26 828 ModelSEED 0 1 0 null 0 -852.2 7.54615 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[CH]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O FTNIPWXXIGNQQF-DWTFCAFKSA-N HMDB12254 61952;62006 InChI=1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27-,28-,29-,30-/m1/s1 maltpt MALTOPENTAOSE cpd15496 MNXM3470 man6pglyc 2(alpha-D-Mannosyl-6-phosphate)-D-glycerate C9H15O12P 346 ModelSEED -2 1 0 null 0 -530.38 1.57871 null null null OC[C@H](C(=O)[O-])O[C@H]1O[C@H](COP(=O)([O-])[O-])[C@H]([C@@H]([C@@H]1O)O)O BOLXAGHGKNGVBE-MTXRGOKVSA-K HMDB12152 60331;61001 InChI=1S/C9H17O12P/c10-1-3(8(14)15)20-9-7(13)6(12)5(11)4(21-9)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4-,5-,6+,7+,9+/m1/s1 C16699 man6pglyc CPD0-1063 cpd15497 MNXM2245 metsox-R-L L-methionine-R-sulfoxide C5H11NO3S 165 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null QEFRNWWLZKMPFJ-ZXPFJRLXSA-N 49032;58773 InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1 C15998 metsox_R__L CPD-8990 cpd15498 MNXM2246 metsox-S-L L-Methionine Sulfoxide C5H11NO3S 165 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null QEFRNWWLZKMPFJ-YGVKFDHGSA-N 5676943 17016;13142;21361;6272 InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1 C02989 metox;metsox_S__L L-Methionine-sulfoxides cpd15499 MNXM223 mql8 Menaquinol 8 C51H74O2 718 ModelSEED 0 1 0 null 0 180.271 4.69007 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/Cc1c(C)c(O)c2c(c1O)cccc2)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C OIEZRVBFVPGODT-WQWYCSGDSA-N 61684 InChI=1S/C51H74O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-36,52-53H,13-19,21,23,25,27,29,31,33,37H2,1-10H3/b39-22+,40-24+,41-26+,42-28+,43-30+,44-32+,45-36+ mql8 REDUCED-MENAQUINONE cpd15500 MNXM509 mqn8 Menaquinone 8 C51H72O2 716 ModelSEED 0 1 0 null 0 206.06 4.49322 null null null null LXKDFTDVRVLXFY-WQWYCSGDSA-N 44027 InChI=1S/C51H72O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-36H,13-19,21,23,25,27,29,31,33,37H2,1-10H3/b39-22+,40-24+,41-26+,42-28+,43-30+,44-32+,45-36+ mqn8 CPD-9728 cpd15501 MNXM88348 murein3p3p two linked disacharide tripeptide murein units (uncrosslinked, middle of chain) C68H104N12O38 1696 ModelSEED -4 1 0 null 0 -1234.44 8.9651 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)[O-])CCC[C@H](C(=O)[O-])[NH3+])C)C)NC(=O)C)O*)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)[O-])CCC[C@H](C(=O)[O-])[NH3+])C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O*)O)NC(=O)C QKZNHGKXDALVQW-UHFFFAOYSA-I InChI=1S/C68H108N12O38/c1-24(56(96)77-34(15-17-43(89)90)60(100)79-36(64(106)107)13-9-11-32(69)62(102)103)71-58(98)26(3)111-51-38(73-28(5)85)23-110-40(20-82)53(51)117-67-46(75-30(7)87)50(95)52(41(21-83)114-67)116-68-47(76-31(8)88)55(54(42(22-84)115-68)118-66-45(74-29(6)86)49(94)48(93)39(19-81)113-66)112-27(4)59(99)72-25(2)57(97)78-35(16-18-44(91)92)61(101)80-37(65(108)109)14-10-12-33(70)63(104)105/h23-27,32-37,39-42,45-55,66-68,81-84,93-95H,9-22,69-70H2,1-8H3,(H,71,98)(H,72,99)(H,73,85)(H,74,86)(H,75,87)(H,76,88)(H,77,96)(H,78,97)(H,79,100)(H,80,101)(H,89,90)(H,91,92)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/p-5 murein3p3p cpd15502 MNXM88342 murein3px3p two disacharide linked murein units, tripeptide crosslinked tripeptide (A2pm->A2pm) (middle of chain) C68H102N12O37 1678 ModelSEED -4 1 0 null 0 -1177.29 9.4295 null null null OC[CH]1O[CH]2O[CH]3[CH](CO)O[CH]([CH]([CH]3O)NC(=O)C)O[CH]3[CH](CO)OC=C([CH]3O[CH](C)C(=O)N[CH](C)C(=O)N[CH](CCC(=O)[O-])C(=O)N[CH](CCC[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](O[CH]([CH]1O[CH]1O[CH](CO)[CH]([CH]([CH]1NC(=O)C)O)O)[CH]2NC(=O)C)C)C)CCC(=O)[O-])CCC[CH](C(=O)[O-])[NH3+])C(=O)[O-])C(=O)[O-])NC(=O)C IYFHCENFVZTZLO-UHFFFAOYSA-G InChI=1S/C68H106N12O37/c1-24-57(97)77-35(16-18-44(91)92)62(102)80-37(65(107)108)14-10-13-36(64(105)106)79-60(100)33(12-9-11-32(69)63(103)104)78-61(101)34(15-17-43(89)90)76-56(96)25(2)71-59(99)27(4)111-55-47(75-31(8)88)68(114-42(22-84)54(55)117-66-45(73-29(6)86)49(94)48(93)39(19-81)112-66)115-52-41(21-83)113-67(46(50(52)95)74-30(7)87)116-53-40(20-82)109-23-38(72-28(5)85)51(53)110-26(3)58(98)70-24/h23-27,32-37,39-42,45-55,66-68,81-84,93-95H,9-22,69H2,1-8H3,(H,70,98)(H,71,99)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,76,96)(H,77,97)(H,78,101)(H,79,100)(H,80,102)(H,89,90)(H,91,92)(H,103,104)(H,105,106)(H,107,108)/p-7 murein3px3p CPD0-2277 cpd15503 MNXM88341 murein3px4p two disacharide linked murein units, tripeptide crosslinked tetrapeptide (A2pm->D-ala) (middle of chain) C71H107N13O38 1749 ModelSEED -4 1 0 null 0 -1208.06 9.96192 null null null OC[CH]1O[CH]2O[CH]3[CH](CO)OC=C([CH]3O[CH](C)C(=O)N[CH](C)C(=O)N[CH](CCC(=O)[O-])C(=O)N[CH](CCC[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](O[CH]3[CH]([CH](O[CH]1[CH]([CH]2NC(=O)C)O)O[CH](CO)[CH]3O[CH]1O[CH](CO)[CH]([CH]([CH]1NC(=O)C)O)O)NC(=O)C)C)C)CCC(=O)[O-])CCC[CH](C(=O)[O-])[NH3+])C)C(=O)[O-])C(=O)[O-])NC(=O)C LOVDDQLBOGPFKC-UHFFFAOYSA-H InChI=1S/C71H111N13O38/c1-25-59(101)81-37(17-19-46(95)96)65(107)84-39(68(112)113)15-11-14-38(67(110)111)83-60(102)27(3)75-63(105)35(13-10-12-34(72)66(108)109)82-64(106)36(16-18-45(93)94)80-58(100)26(2)74-62(104)29(5)116-57-49(79-33(9)92)71(119-44(23-88)56(57)122-69-47(77-31(7)90)51(98)50(97)41(20-85)117-69)120-54-43(22-87)118-70(48(52(54)99)78-32(8)91)121-55-42(21-86)114-24-40(76-30(6)89)53(55)115-28(4)61(103)73-25/h24-29,34-39,41-44,47-57,69-71,85-88,97-99H,10-23,72H2,1-9H3,(H,73,103)(H,74,104)(H,75,105)(H,76,89)(H,77,90)(H,78,91)(H,79,92)(H,80,100)(H,81,101)(H,82,106)(H,83,102)(H,84,107)(H,93,94)(H,95,96)(H,108,109)(H,110,111)(H,112,113)/p-6 murein3px4p CPD0-2273 cpd15504 MNXM88346 murein4p3p two linked disacharide tetrapeptide and tripeptide murein units (uncrosslinked, middle of chain) C71H109N13O39 1767 ModelSEED -4 1 0 null 0 -1265.21 9.47944 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[CH]([C@@H]([C@H]2O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)[O-])CCC[C@H](C(=O)[O-])[NH3+])C)C)NC(=O)C)O*)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])C)CCC[C@H](C(=O)[O-])[NH3+])C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O*)O)NC(=O)C AKLORNSFZCNZDU-UHFFFAOYSA-H InChI=1S/C71H113N13O39/c1-25(58(100)81-37(16-18-45(93)94)63(105)83-36(14-10-12-34(72)66(109)110)62(104)76-27(3)65(107)108)74-60(102)28(4)116-53-40(77-30(6)89)24-115-42(21-86)55(53)122-70-48(79-32(8)91)52(99)54(43(22-87)119-70)121-71-49(80-33(9)92)57(56(44(23-88)120-71)123-69-47(78-31(7)90)51(98)50(97)41(20-85)118-69)117-29(5)61(103)75-26(2)59(101)82-38(17-19-46(95)96)64(106)84-39(68(113)114)15-11-13-35(73)67(111)112/h24-29,34-39,41-44,47-57,69-71,85-88,97-99H,10-23,72-73H2,1-9H3,(H,74,102)(H,75,103)(H,76,104)(H,77,89)(H,78,90)(H,79,91)(H,80,92)(H,81,100)(H,82,101)(H,83,105)(H,84,106)(H,93,94)(H,95,96)(H,107,108)(H,109,110)(H,111,112)(H,113,114)/p-6 murein4p3p cpd15505 MNXM88347 murein4p4p two linked disacharide tetrapeptide murein units (uncrosslinked, middle of chain) C74H114N14O40 1838 ModelSEED -4 1 0 null 0 -1295.98 10.0127 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[CH]([C@@H]([C@H]2O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])C)CCC[C@H](C(=O)[O-])[NH3+])C)C)NC(=O)C)O*)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])C)CCC[C@H](C(=O)[O-])[NH3+])C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O*)O)NC(=O)C VTZDBMVDVOTCFD-UHFFFAOYSA-G InChI=1S/C74H118N14O40/c1-26(60(104)85-40(17-19-47(97)98)66(110)87-38(15-11-13-36(75)70(116)117)64(108)79-28(3)68(112)113)77-62(106)30(5)121-55-42(81-32(7)93)25-120-44(22-90)57(55)127-73-50(83-34(9)95)54(103)56(45(23-91)124-73)126-74-51(84-35(10)96)59(58(46(24-92)125-74)128-72-49(82-33(8)94)53(102)52(101)43(21-89)123-72)122-31(6)63(107)78-27(2)61(105)86-41(18-20-48(99)100)67(111)88-39(16-12-14-37(76)71(118)119)65(109)80-29(4)69(114)115/h25-31,36-41,43-46,49-59,72-74,89-92,101-103H,11-24,75-76H2,1-10H3,(H,77,106)(H,78,107)(H,79,108)(H,80,109)(H,81,93)(H,82,94)(H,83,95)(H,84,96)(H,85,104)(H,86,105)(H,87,110)(H,88,111)(H,97,98)(H,99,100)(H,112,113)(H,114,115)(H,116,117)(H,118,119)/p-7 murein4p4p CPD0-2269 cpd15506 MNXM5316 murein4px4p two disacharide linked murein units, tetrapeptide corsslinked tetrapeptide (A2pm->D-ala) (middle of chain) C74H112N14O39 1820 ModelSEED -4 1 0 null 0 -1238.83 10.5106 null null null null murein4px4p cpd15507 MNXM87122 murein4px4p4p three disacharide linked murein units (tetrapeptide crosslinked tetrapeptide (A2pm->D-ala), one uncrosslinked tetrapaptide) (middle of chain) C111H169N21O59 2739 ModelSEED -6 1 0 null 0 -1882.91 15.6233 null null null OC[CH]1O[CH]2O[CH]3[CH](CO)O[CH]([CH]([CH]3O)NC(=O)C)O[CH]3[CH](CO)OC=C([CH]3O[CH](C)C(=O)N[CH](C)C(=O)N[CH](CCC(=O)[O-])C(=O)N[CH](CCC[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](O[CH]([CH]1O[CH]1O[CH](CO)[CH]([CH]([CH]1NC(=O)C)O)O[CH]1O[CH](CO)[CH]([CH]([CH]1NC(=O)C)O[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)[O-])C)CCC[CH](C(=O)[O-])N)CCC(=O)[O-])C)C)O[CH]1O[CH](CO)[CH]([CH]([CH]1NC(=O)C)O)O)[CH]2NC(=O)C)C)C)CCC(=O)[O-])CCC[CH](C(=O)[O-])N)C)C(=O)[O-])C(=O)N[CH](C(=O)[O-])C)NC(=O)C NPJMJVATSCHTAI-UHFFFAOYSA-F InChI=1S/C111H175N21O59/c1-38-89(155)128-60(27-30-71(149)150)101(167)131-57(98(164)119-43(6)103(170)171)23-18-24-61(106(176)177)132-92(158)41(4)117-96(162)55(21-16-19-53(112)104(172)173)129-99(165)58(25-28-69(145)146)126-90(156)39(2)116-95(161)46(9)181-88-76(125-52(15)144)111(187-82-65(33-135)183-108(73(79(82)153)122-49(12)141)189-84-64(32-134)178-37-62(120-47(10)139)81(84)179-44(7)93(159)114-38)186-68(36-138)86(88)191-109-74(123-50(13)142)80(154)83(66(34-136)184-109)188-110-75(124-51(14)143)87(85(67(35-137)185-110)190-107-72(121-48(11)140)78(152)77(151)63(31-133)182-107)180-45(8)94(160)115-40(3)91(157)127-59(26-29-70(147)148)100(166)130-56(22-17-20-54(113)105(174)175)97(163)118-42(5)102(168)169/h37-46,53-61,63-68,72-88,107-111,133-138,151-154H,16-36,112-113H2,1-15H3,(H,114,159)(H,115,160)(H,116,161)(H,117,162)(H,118,163)(H,119,164)(H,120,139)(H,121,140)(H,122,141)(H,123,142)(H,124,143)(H,125,144)(H,126,156)(H,127,157)(H,128,155)(H,129,165)(H,130,166)(H,131,167)(H,132,158)(H,145,146)(H,147,148)(H,149,150)(H,168,169)(H,170,171)(H,172,173)(H,174,175)(H,176,177)/p-8 murein4px4p4p CPD0-2266 cpd15508 MNXM6451 murein4px4px4p three disacharide linked murein units (tetrapeptide crosslinked tetrapeptide (A2pm->D-ala) & tetrapeptide corsslinked tetrapeptide (A2pm->D-ala)) (middle of chain) C111H167N21O58 2721 ModelSEED -6 1 0 null 0 -1825.76 16.1282 null null null null murein4px4px4p cpd15509 MNXM5972 murein5p3p two linked disacharide pentapeptide and tripeptide murein units (uncrosslinked, middle of chain) C74H114N14O40 1838 ModelSEED -4 1 0 null 0 -1295.98 10.0127 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCC[C@H](C(=O)[O-])[NH3+])C)C)NC(=O)C)O*)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)[O-])CCC[C@H](C(=O)[O-])[NH3+])C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O*)O)NC(=O)C SBOXLYQXPDGZLN-UHFFFAOYSA-G InChI=1S/C74H118N14O40/c1-26(60(104)80-29(4)68(112)113)79-65(109)38(15-11-13-36(75)69(114)115)87-66(110)39(17-19-47(97)98)85-61(105)27(2)77-63(107)30(5)121-55-42(81-32(7)93)25-120-44(22-90)57(55)127-73-50(83-34(9)95)54(103)56(45(23-91)124-73)126-74-51(84-35(10)96)59(58(46(24-92)125-74)128-72-49(82-33(8)94)53(102)52(101)43(21-89)123-72)122-31(6)64(108)78-28(3)62(106)86-40(18-20-48(99)100)67(111)88-41(71(118)119)16-12-14-37(76)70(116)117/h25-31,36-41,43-46,49-59,72-74,89-92,101-103H,11-24,75-76H2,1-10H3,(H,77,107)(H,78,108)(H,79,109)(H,80,104)(H,81,93)(H,82,94)(H,83,95)(H,84,96)(H,85,105)(H,86,106)(H,87,110)(H,88,111)(H,97,98)(H,99,100)(H,112,113)(H,114,115)(H,116,117)(H,118,119)/p-7 murein5p3p cpd15510 MNXM5971 murein5p4p two linked disacharide pentapeptide and tetrapeptide murein units (uncrosslinked, middle of chain) C77H119N15O41 1909 ModelSEED -4 1 0 null 0 -1326.75 10.5621 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCC[C@H](C(=O)[O-])[NH3+])C)C)NC(=O)C)O*)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])C)CCC[C@H](C(=O)[O-])[NH3+])C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O*)O)NC(=O)C YJNGRCZHKAYCMA-VZNOAHCOSA-E InChI=1S/C77H123N15O41/c1-27(62(108)83-30(4)71(117)118)82-67(113)40(16-12-14-38(78)73(121)122)91-69(115)42(18-20-49(101)102)89-63(109)28(2)80-65(111)32(6)126-57-44(85-34(8)97)26-125-46(23-94)59(57)132-76-52(87-36(10)99)56(107)58(47(24-95)129-76)131-77-53(88-37(11)100)61(60(48(25-96)130-77)133-75-51(86-35(9)98)55(106)54(105)45(22-93)128-75)127-33(7)66(112)81-29(3)64(110)90-43(19-21-50(103)104)70(116)92-41(17-13-15-39(79)74(123)124)68(114)84-31(5)72(119)120/h26-33,38-43,45-48,51-61,75-77,93-96,105-107H,12-25,78-79H2,1-11H3,(H,80,111)(H,81,112)(H,82,113)(H,83,108)(H,84,114)(H,85,97)(H,86,98)(H,87,99)(H,88,100)(H,89,109)(H,90,110)(H,91,115)(H,92,116)(H,101,102)(H,103,104)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-9/t27?,28?,29?,30?,31?,32?,33?,38?,39?,40?,41?,42?,43?,45-,46?,47-,48?,51-,52-,53-,54-,55-,56-,57?,58-,59?,60?,61?,75?,76?,77?/m0/s1 murein5p4p cpd15511 MNXM88345 murein5p5p two linked disacharide pentapeptide murein units (uncrosslinked, middle of chain) C80H124N16O42 1980 ModelSEED -4 1 0 null 0 -1357.52 11.1251 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCC[C@H](C(=O)[O-])[NH3+])C)C)NC(=O)C)O*)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCC[C@H](C(=O)[O-])[NH3+])C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O*)O)NC(=O)C WSONNHVKPYOZEY-UHFFFAOYSA-E InChI=1S/C80H128N16O42/c1-28(64(112)87-32(5)74(122)123)85-70(118)42(17-13-15-40(81)76(126)127)95-72(120)44(19-21-51(105)106)93-66(114)30(3)83-68(116)34(7)131-59-46(89-36(9)101)27-130-48(24-98)61(59)137-79-54(91-38(11)103)58(111)60(49(25-99)134-79)136-80-55(92-39(12)104)63(62(50(26-100)135-80)138-78-53(90-37(10)102)57(110)56(109)47(23-97)133-78)132-35(8)69(117)84-31(4)67(115)94-45(20-22-52(107)108)73(121)96-43(18-14-16-41(82)77(128)129)71(119)86-29(2)65(113)88-33(6)75(124)125/h27-35,40-45,47-50,53-63,78-80,97-100,109-111H,13-26,81-82H2,1-12H3,(H,83,116)(H,84,117)(H,85,118)(H,86,119)(H,87,112)(H,88,113)(H,89,101)(H,90,102)(H,91,103)(H,92,104)(H,93,114)(H,94,115)(H,95,120)(H,96,121)(H,105,106)(H,107,108)(H,122,123)(H,124,125)(H,126,127)(H,128,129)/p-9 murein5p5p CPD0-2283 cpd15512 MNXM7807 murein5p5p5p three linked disacharide pentapeptide murein units (uncrosslinked, middle of chain) C120H186N24O63 2970 ModelSEED -6 1 0 null 0 -2032.37 16.7899 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCC[C@H](C(=O)[O-])N)C)C)NC(=O)C)O*)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCC[C@H](C(=O)[O-])N)C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O*)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCC[C@H](C(=O)O)N)C)C)NC(=O)C FOZGDVCGOFWZKF-SSRSPRHQSA-G InChI=1S/C120H192N24O63/c1-41(95(167)130-47(7)110(182)183)127-104(176)62(25-19-22-59(121)113(188)189)142-107(179)65(28-31-75(157)158)139-98(170)44(4)124-101(173)50(10)195-87-68(133-53(13)151)40-194-70(35-146)90(87)205-117-79(135-55(15)153)85(165)88(71(36-147)199-117)203-120-82(138-58(18)156)94(197-52(12)103(175)126-46(6)100(172)141-67(30-33-77(161)162)109(181)144-64(27-21-24-61(123)115(192)193)106(178)129-43(3)97(169)132-49(9)112(186)187)92(74(39-150)202-120)207-118-80(136-56(16)154)86(166)89(72(37-148)200-118)204-119-81(137-57(17)155)93(91(73(38-149)201-119)206-116-78(134-54(14)152)84(164)83(163)69(34-145)198-116)196-51(11)102(174)125-45(5)99(171)140-66(29-32-76(159)160)108(180)143-63(26-20-23-60(122)114(190)191)105(177)128-42(2)96(168)131-48(8)111(184)185/h40-52,59-67,69-74,78-94,116-120,145-150,163-166H,19-39,121-123H2,1-18H3,(H,124,173)(H,125,174)(H,126,175)(H,127,176)(H,128,177)(H,129,178)(H,130,167)(H,131,168)(H,132,169)(H,133,151)(H,134,152)(H,135,153)(H,136,154)(H,137,155)(H,138,156)(H,139,170)(H,140,171)(H,141,172)(H,142,179)(H,143,180)(H,144,181)(H,157,158)(H,159,160)(H,161,162)(H,182,183)(H,184,185)(H,186,187)(H,188,189)(H,190,191)(H,192,193)/p-7/t41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,59?,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71-,72-,73?,74?,78?,79-,80-,81?,82-,83?,84?,85-,86-,87?,88-,89-,90?,91?,92?,93?,94?,116?,117?,118?,119?,120?/m0/s1 murein5p5p5p cpd15513 MNXM5970 murein5px3p two disacharide linked murein units, pentapeptide corsslinked tripeptide (A2pm->A2pm) (middle of chain) C74H112N14O39 1820 ModelSEED -4 1 0 null 0 -1238.83 10.5106 null null null null murein5px3p cpd15514 MNXM88338 murein5px4p two disacharide linked murein units, pentapeptide crosslinked tetrapeptide (A2pm->D-ala) (middle of chain) C77H117N15O40 1891 ModelSEED -4 1 0 null 0 -1269.6 11.0731 null null null OC[CH]1O[CH]2O[CH]3[CH](CO)OC=C([CH]3O[CH](C)C(=O)N[CH](C)C(=O)N[CH](CCC(=O)[O-])C(=O)N[CH](CCC[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](O[CH]3[CH]([CH](O[CH]1[CH]([CH]2NC(=O)C)O)O[CH](CO)[CH]3O[CH]1O[CH](CO)[CH]([CH]([CH]1NC(=O)C)O)O)NC(=O)C)C)C)CCC(=O)[O-])CCC[CH](C(=O)[O-])[NH3+])C)C(=O)[O-])C(=O)N[CH](C(=O)N[CH](C(=O)[O-])C)C)NC(=O)C NQXCJQVWBSGGNW-UHFFFAOYSA-E InChI=1S/C77H121N15O40/c1-27(62(108)83-31(5)72(118)119)81-69(115)40-16-13-17-43(74(122)123)92-65(111)30(4)82-68(114)39(15-12-14-38(78)73(120)121)90-70(116)41(18-20-49(101)102)88-64(110)29(3)80-67(113)33(7)126-61-53(87-37(11)100)77(129-48(25-96)60(61)132-75-51(85-35(9)98)55(106)54(105)45(22-93)127-75)130-58-47(24-95)128-76(52(56(58)107)86-36(10)99)131-59-46(23-94)124-26-44(84-34(8)97)57(59)125-32(6)66(112)79-28(2)63(109)89-42(71(117)91-40)19-21-50(103)104/h26-33,38-43,45-48,51-61,75-77,93-96,105-107H,12-25,78H2,1-11H3,(H,79,112)(H,80,113)(H,81,115)(H,82,114)(H,83,108)(H,84,97)(H,85,98)(H,86,99)(H,87,100)(H,88,110)(H,89,109)(H,90,116)(H,91,117)(H,92,111)(H,101,102)(H,103,104)(H,118,119)(H,120,121)(H,122,123)/p-9 murein5px4p CPD0-2278 cpd15515 MNXM87121 murein5px4px4p three disacharide linked murein units (pentapeptide crosslinked tetrapeptide (A2pm->D-ala) tetrapeptide corsslinked tetrapeptide (A2pm->D-ala)) (middle of chain) C114H172N22O59 2792 ModelSEED -6 1 0 null 0 -1856.53 16.6889 null null null OC[CH]1O[CH]2O[CH]3[CH](CO)O[CH]([CH]([CH]3O)NC(=O)C)O[CH]3[CH](CO)OC=C([CH]3O[CH](C)C(=O)N[CH](C)C(=O)N[CH](CCC(=O)[O-])C(=O)N[CH](CCC[CH](NC(=O)[CH](NC(=O)[CH]3NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](O[CH]([CH]1O[CH]1O[CH](CO)[CH]([CH]([CH]1NC(=O)C)O)O[CH]1O[CH](CO)[CH]([CH]([CH]1NC(=O)C)O[CH](C)C(=O)N[CH](C)C(=O)N[CH](CCC(=O)[O-])C(=O)N[CH](CCC[CH](C(=O)[O-])[NH3+])C(=O)N[CH](C(=O)N[CH](CCC3)C(=O)[O-])C)O[CH]1O[CH](CO)[CH]([CH]([CH]1NC(=O)C)O)O)[CH]2NC(=O)C)C)C)CCC(=O)[O-])C)C(=O)[O-])C(=O)N[CH](C(=O)N[CH](C(=O)[O-])C)C)NC(=O)C UVVIMBIDZMDRCG-UHFFFAOYSA-D InChI=1S/C114H178N22O59/c1-39(91(159)122-45(7)106(174)175)119-101(169)57-22-18-24-62(108(178)179)136-96(164)44(6)121-102(170)58-23-19-25-63(109(180)181)135-95(163)43(5)120-100(168)56(21-17-20-55(115)107(176)177)132-103(171)59(26-29-71(149)150)129-93(161)41(3)117-98(166)47(9)184-89-77(127-53(15)147)113(189-69(36-141)87(89)194-110-74(124-50(12)144)80(156)79(155)65(32-137)186-110)192-85-68(35-140)188-112(76(82(85)158)126-52(14)146)195-88-70(37-142)190-114(78(128-54(16)148)90(88)185-48(10)99(167)118-42(4)94(162)131-61(105(173)134-58)28-31-73(153)154)191-84-67(34-139)187-111(75(81(84)157)125-51(13)145)193-86-66(33-138)182-38-64(123-49(11)143)83(86)183-46(8)97(165)116-40(2)92(160)130-60(104(172)133-57)27-30-72(151)152/h38-48,55-63,65-70,74-90,110-114,137-142,155-158H,17-37,115H2,1-16H3,(H,116,165)(H,117,166)(H,118,167)(H,119,169)(H,120,168)(H,121,170)(H,122,159)(H,123,143)(H,124,144)(H,125,145)(H,126,146)(H,127,147)(H,128,148)(H,129,161)(H,130,160)(H,131,162)(H,132,171)(H,133,172)(H,134,173)(H,135,163)(H,136,164)(H,149,150)(H,151,152)(H,153,154)(H,174,175)(H,176,177)(H,178,179)(H,180,181)/p-10 murein5px4px4p CPD0-2296 cpd15516 MNXM31520 o16a2und (O16 antigen)x2 undecaprenyl diphosphate C123H200N2O57P2 2678 ModelSEED -2 1 0 null 0 -1732.04 15.8478 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@H](OP(=O)(OP(=O)(OC/C=C(/CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)\C)[O-])[O-])[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2OC(=O)C)O[C@H]2O[C@H](CO[C@@H]3O[C@H]([C@@H]([C@H]3O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3NC(=O)C)O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3OC(=O)C)O[C@H]3O[C@H](CO[C@@H]4O[C@H]([C@@H]([C@H]4O)O)[C@@H](CO)O)[C@H]([C@@H]([C@H]3O)O)O)O)O)O)[C@@H](CO)O)[C@H]([C@@H]([C@H]2O)O)O)O)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O JLHGQTKMJCQGJD-CEOXHMAOSA-L InChI=1S/C123H202N2O57P2/c1-59(2)29-19-30-60(3)31-20-32-61(4)33-21-34-62(5)35-22-36-63(6)37-23-38-64(7)39-24-40-65(8)41-25-42-66(9)43-26-44-67(10)45-27-46-68(11)47-28-48-69(12)49-50-163-183(155,156)182-184(157,158)181-115-85(125-73(16)131)108(93(143)83(171-115)58-160-117-100(150)95(145)89(139)79(54-129)169-117)177-123-113(167-75(18)133)110(87(137)71(14)165-123)179-120-102(152)97(147)91(141)81(173-120)56-162-121-111(104(154)106(175-121)77(135)52-127)180-114-84(124-72(15)130)107(92(142)82(170-114)57-159-116-99(149)94(144)88(138)78(53-128)168-116)176-122-112(166-74(17)132)109(86(136)70(13)164-122)178-119-101(151)96(146)90(140)80(172-119)55-161-118-103(153)98(148)105(174-118)76(134)51-126/h29,31,33,35,37,39,41,43,45,47,49,70-71,76-123,126-129,134-154H,19-28,30,32,34,36,38,40,42,44,46,48,50-58H2,1-18H3,(H,124,130)(H,125,131)(H,155,156)(H,157,158)/p-2/b60-31+,61-33+,62-35-,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49- o16a2und cpd15517 MNXM31521 o16a3und (O16 antigen)x3 undecaprenyl diphosphate C157H255N3O82P2 3555 ModelSEED -2 1 0 null 0 -2519.77 22.9037 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@H](OP(=O)(OP(=O)(OC/C=C(/CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)\C)[O-])[O-])[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2OC(=O)C)O[C@H]2O[C@H](CO[C@@H]3O[C@H]([C@@H]([C@H]3O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3NC(=O)C)O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3OC(=O)C)O[C@H]3O[C@H](CO[C@@H]4O[C@H]([C@@H]([C@H]4O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@H]([C@@H]([C@H]5O)O)O)[C@H]([C@@H]([C@H]4NC(=O)C)O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4OC(=O)C)O[C@H]4O[C@H](CO[C@@H]5O[C@H]([C@@H]([C@H]5O)O)[C@@H](CO)O)[C@H]([C@@H]([C@H]4O)O)O)O)O)O)[C@@H](CO)O)[C@H]([C@@H]([C@H]3O)O)O)O)O)O)[C@@H](CO)O)[C@H]([C@@H]([C@H]2O)O)O)O)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O MAEXVFVVTLQJBE-BYBSPDODSA-K InChI=1S/C157H257N3O82P2/c1-66(2)32-22-33-67(3)34-23-35-68(4)36-24-37-69(5)38-25-39-70(6)40-26-41-71(7)42-27-43-72(8)44-28-45-73(9)46-29-47-74(10)48-30-49-75(11)50-31-51-76(12)52-53-214-243(204,205)242-244(206,207)241-145-100(160-82(18)169)134(112(187)97(226-145)65-210-148-122(197)115(190)106(181)91(59-166)223-148)235-157-142(220-85(21)172)137(103(178)79(15)217-157)238-152-125(200)118(193)109(184)94(229-152)62-213-154-139(128(203)131(232-154)88(175)56-163)240-144-99(159-81(17)168)133(111(186)96(225-144)64-209-147-121(196)114(189)105(180)90(58-165)222-147)234-156-141(219-84(20)171)136(102(177)78(14)216-156)237-151-124(199)117(192)108(183)93(228-151)61-212-153-138(127(202)130(231-153)87(174)55-162)239-143-98(158-80(16)167)132(110(185)95(224-143)63-208-146-120(195)113(188)104(179)89(57-164)221-146)233-155-140(218-83(19)170)135(101(176)77(13)215-155)236-150-123(198)116(191)107(182)92(227-150)60-211-149-126(201)119(194)129(230-149)86(173)54-161/h32,34,36,38,40,42,44,46,48,50,52,77-79,86-157,161-166,173-203H,22-31,33,35,37,39,41,43,45,47,49,51,53-65H2,1-21H3,(H,158,167)(H,159,168)(H,160,169)(H,204,205)(H,206,207)/p-3/b67-34+,68-36+,69-38-,70-40-,71-42-,72-44-,73-46-,74-48-,75-50-,76-52- o16a3und cpd15518 MNXM91789 o16a4colipa (O16 antigen)x4 core oligosaccharide lipid A C312H527N6O200P4 7679 ModelSEED -7 1 0 null 0 -6798.2 50.4996 null null null CCCCCCCCCCC[C@H](CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[CH](COC2(C[CH](OC3(C[CH](OC4(C[CH](O)[CH]([CH](O4)[CH](CO)O)O)C(=O)O)[CH]([CH](O3)[CH](CO)O)O[CH]3O[CH](C)[CH]([CH]([CH]3O)O)O)C(=O)O)[CH]([CH](O2)[CH](CO)O)O[CH]2O[CH]([CH](CO)O)[CH]([CH]([CH]2O)O[CH]2O[CH]([CH](CO[CH]3O[CH]([CH](CO)O)[CH]([CH]([CH]3O)O)O)O)[CH]([CH]([CH]2O)O[CH]2O[CH](CO[CH]3O[CH](CO)[CH]([CH]([CH]3O)O)O)[CH]([CH]([CH]2O)O[CH]2O[CH](CO)[CH]([CH]([CH]2O[CH]2O[CH](CO[CH]3O[CH]([CH](CO[CH]4O[CH](CO[CH]5O[CH](CO)[CH]([CH]([CH]5O)O)O)[CH]([CH]([CH]4NC(=O)C)O[CH]4O[CH](C)[CH]([CH]([CH]4OC(=O)C)O[CH]4O[CH](CO[CH]5O[CH]([CH]([CH]5O[CH]5O[CH](CO[CH]6O[CH](CO)[CH]([CH]([CH]6O)O)O)[CH]([CH]([CH]5NC(=O)C)O[CH]5O[CH](C)[CH]([CH]([CH]5OC(=O)C)O[CH]5O[CH](CO[CH]6O[CH]([CH]([CH]6O[CH]6O[CH](CO[CH]7O[CH](CO)[CH]([CH]([CH]7O)O)O)[CH]([CH]([CH]6NC(=O)C)O[CH]6O[CH](C)[CH]([CH]([CH]6OC(=O)C)O[CH]6O[CH](CO[CH]7O[CH]([CH]([CH]7O[CH]7O[CH](CO[CH]8O[CH](CO)[CH]([CH]([CH]8O)O)O)[CH]([CH]([CH]7NC(=O)C)O[CH]7O[CH](C)[CH]([CH]([CH]7OC(=O)C)O[CH]7O[CH](CO[CH]8O[CH]([CH]([CH]8O)O)[CH](CO)O)[CH]([CH]([CH]7O)O)O)O)O)O)[CH](CO)O)[CH]([CH]([CH]6O)O)O)O)O)O)[CH](CO)O)[CH]([CH]([CH]5O)O)O)O)O)O)[CH](CO)O)[CH]([CH]([CH]4O)O)O)O)O)O)[CH]([CH]([CH]3O)O)O)[CH]([CH]([CH]2O)O)O)O)O)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])C(=O)O)O[C@H]([C@@H]1NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)OC[C@H]1O[CH](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC KAVZMDKPFMCUGM-QWDGEOHMSA-C InChI=1S/C312H534N6O200P4/c1-20-26-32-38-44-50-51-57-63-69-75-81-170(359)464-134(79-73-67-61-55-48-42-36-30-24-5)85-172(361)484-258-178(318-168(357)84-133(78-72-66-60-54-47-41-35-29-23-4)463-169(358)80-74-68-62-56-49-43-37-31-25-6)277(442-111-164-196(379)253(483-171(360)83-132(343)77-71-65-59-53-46-40-34-28-22-3)177(281(475-164)518-522(437,438)439)317-167(356)82-131(342)76-70-64-58-52-45-39-33-27-21-2)482-166(252(258)515-519(428,429)430)117-453-310(307(422)423)87-147(511-312(309(426)427)88-148(510-311(308(424)425)86-135(344)184(367)245(512-311)141(350)94-324)251(249(514-312)144(353)97-327)493-290-226(409)202(385)179(362)118(7)454-290)250(248(513-310)143(352)96-326)494-297-237(420)264(270(516-520(431,432)433)246(491-297)142(351)95-325)505-298-238(421)265(271(517-521(434,435)436)247(492-298)146(355)105-441-287-224(407)213(396)216(399)239(485-287)136(345)89-319)504-296-236(419)259(201(384)165(481-296)116-447-286-223(406)207(390)189(372)153(102-332)469-286)499-302-266(215(398)190(373)154(103-333)470-302)509-295-231(414)212(395)192(375)156(480-295)106-448-288-225(408)214(397)217(400)244(487-288)145(354)104-440-276-173(313-123(12)334)254(197(380)160(471-276)112-443-282-219(402)203(386)185(368)149(98-328)465-282)495-303-272(459-127(16)338)260(180(363)119(8)455-303)501-292-228(411)209(392)193(376)157(477-292)108-450-299-267(233(416)241(488-299)138(347)91-321)507-279-175(315-125(14)336)256(199(382)162(473-279)114-445-284-221(404)205(388)187(370)151(100-330)467-284)497-305-274(461-129(18)340)262(182(365)121(10)457-305)503-294-230(413)211(394)195(378)159(479-294)110-452-301-269(235(418)243(490-301)140(349)93-323)508-280-176(316-126(15)337)257(200(383)163(474-280)115-446-285-222(405)206(389)188(371)152(101-331)468-285)498-306-275(462-130(19)341)263(183(366)122(11)458-306)502-293-229(412)210(393)194(377)158(478-293)109-451-300-268(234(417)242(489-300)139(348)92-322)506-278-174(314-124(13)335)255(198(381)161(472-278)113-444-283-220(403)204(387)186(369)150(99-329)466-283)496-304-273(460-128(17)339)261(181(364)120(9)456-304)500-291-227(410)208(391)191(374)155(476-291)107-449-289-232(415)218(401)240(486-289)137(346)90-320/h118-122,131-166,173-306,319-333,342-355,362-421H,20-117H2,1-19H3,(H,313,334)(H,314,335)(H,315,336)(H,316,337)(H,317,356)(H,318,357)(H,422,423)(H,424,425)(H,426,427)(H2,428,429,430)(H2,431,432,433)(H2,434,435,436)(H2,437,438,439)/p-11/t118?,119?,120?,121?,122?,131-,132-,133-,134-,135?,136?,137?,138?,139?,140?,141?,142?,143?,144?,145?,146?,147?,148?,149?,150?,151?,152?,153?,154?,155?,156?,157?,158?,159?,160?,161?,162?,163?,164-,165?,166?,173?,174?,175?,176?,177-,178-,179?,180?,181?,182?,183?,184?,185?,186?,187?,188?,189?,190?,191?,192?,193?,194?,195?,196-,197?,198?,199?,200?,201?,202?,203?,204?,205?,206?,207?,208?,209?,210?,211?,212?,213?,214?,215?,216?,217?,218?,219?,220?,221?,222?,223?,224?,225?,226?,227?,228?,229?,230?,231?,232?,233?,234?,235?,236?,237?,238?,239?,240?,241?,242?,243?,244?,245?,246?,247?,248?,249?,250?,251?,252-,253-,254?,255?,256?,257?,258-,259?,260?,261?,262?,263?,264?,265?,266?,267?,268?,269?,270?,271?,272?,273?,274?,275?,276?,277-,278?,279?,280?,281?,282?,283?,284?,285?,286?,287?,288?,289?,290?,291?,292?,293?,294?,295?,296?,297?,298?,299?,300?,301?,302?,303?,304?,305?,306?,310?,311?,312?/m1/s1 o16a4colipa cpd15519 MNXM31523 o16a4und (O16 antigen)x4 undecaprenyl diphosphate C191H310N4O107P2 4432 ModelSEED -2 1 0 null 0 -3307.5 30.117 null null null OC[C@H]([C@@H]1O[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)O[C@H]1O[C@H](CO[C@@H]2O[C@H]([C@@H]([C@H]2O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2NC(=O)C)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2OC(=O)C)O[C@H]2O[C@H](CO[C@@H]3O[C@H]([C@@H]([C@H]3O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3NC(=O)C)O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3OC(=O)C)O[C@H]3O[C@H](CO[C@@H]4O[C@H]([C@@H]([C@H]4O)O)[C@@H](CO)O)[C@H]([C@@H]([C@H]3O)O)O)O)O)O)[C@@H](CO)O)[C@H]([C@@H]([C@H]2O)O)O)O)O)O)[C@@H](CO)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@H]([C@@H]2OC(=O)C)O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O[C@@H]([C@@H]2NC(=O)C)OP(=O)(OP(=O)(OC/C=C(/CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)\C)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O)O)O RNMNOQBZUYAUDM-UBJCEAIVSA-J InChI=1S/C191H312N4O107P2/c1-73(2)35-25-36-74(3)37-26-38-75(4)39-27-40-76(5)41-28-42-77(6)43-29-44-78(7)45-30-46-79(8)47-31-48-80(9)49-32-50-81(10)51-33-52-82(11)53-34-54-83(12)55-56-265-303(253,254)302-304(255,256)301-175-115(195-91(20)207)160(131(231)111(281-175)72-260-179-144(244)135(235)123(223)103(64-203)277-179)293-191-171(273-95(24)211)164(119(219)87(16)269-191)297-184-148(248)139(239)127(227)107(285-184)68-264-187-167(152(252)156(289-187)99(215)60-199)300-174-114(194-90(19)206)159(130(230)110(280-174)71-259-178-143(243)134(234)122(222)102(63-202)276-178)292-190-170(272-94(23)210)163(118(218)86(15)268-190)296-183-147(247)138(238)126(226)106(284-183)67-263-186-166(151(251)155(288-186)98(214)59-198)299-173-113(193-89(18)205)158(129(229)109(279-173)70-258-177-142(242)133(233)121(221)101(62-201)275-177)291-189-169(271-93(22)209)162(117(217)85(14)267-189)295-182-146(246)137(237)125(225)105(283-182)66-262-185-165(150(250)154(287-185)97(213)58-197)298-172-112(192-88(17)204)157(128(228)108(278-172)69-257-176-141(241)132(232)120(220)100(61-200)274-176)290-188-168(270-92(21)208)161(116(216)84(13)266-188)294-181-145(245)136(236)124(224)104(282-181)65-261-180-149(249)140(240)153(286-180)96(212)57-196/h35,37,39,41,43,45,47,49,51,53,55,84-87,96-191,196-203,212-252H,25-34,36,38,40,42,44,46,48,50,52,54,56-72H2,1-24H3,(H,192,204)(H,193,205)(H,194,206)(H,195,207)(H,253,254)(H,255,256)/p-4/b74-37+,75-39+,76-41-,77-43-,78-45-,79-47-,80-49-,81-51-,82-53-,83-55- o16a4und cpd15520 MNXM65211 o16aund O16 antigen undecaprenyl diphosphate C89H145NO32P2 1801 ModelSEED -2 1 0 null 0 -944.31 9.31388 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@H](OP(=O)(OP(=O)(OC/C=C(/CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)\C)[O-])[O-])[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2OC(=O)C)O[C@H]2O[C@H](CO[C@@H]3O[C@H]([C@@H]([C@H]3O)O)[C@@H](CO)O)[C@H]([C@@H]([C@H]2O)O)O)O)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O NYDKXESIKHJNQU-FIYHCCFRSA-L InChI=1S/C89H147NO32P2/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-112-123(106,107)122-124(108,109)121-85-70(90-64(14)93)82(74(99)69(116-85)51-110-86-78(103)75(100)72(97)67(49-92)115-86)119-89-84(114-65(15)94)83(71(96)63(13)113-89)120-88-79(104)76(101)73(98)68(117-88)50-111-87-80(105)77(102)81(118-87)66(95)48-91/h26,28,30,32,34,36,38,40,42,44,46,63,66-89,91-92,95-105H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,90,93)(H,106,107)(H,108,109)/p-2/b53-28+,54-30+,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46- o16aund CPD0-2279 cpd15521 MNXM90509 pa120 1,2-didodecanoyl-sn-glycerol 3-phosphate C27H52O8P 535 ModelSEED -1 1 0 null 0 -371.18 2.13064 null null null null pa120 cpd15522 MNXM51017 pa140 1,2-ditetradecanoyl-sn-glycerol 3-phosphate C31H60O8P 591 ModelSEED -1 1 0 null 0 -364.7 2.45351 null null null null OZSITQMWYBNPMW-GDLZYMKVSA-L 62085;83321;83550;84266 InChI=1S/C31H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/p-2/t29-/m1/s1 pa140 CPD0-1425 cpd15523 MNXM90512 pa141 1,2-ditetradec-7-enoyl-sn-glycerol 3-phosphate C31H56O8P 587 ModelSEED -1 1 0 null 0 -319.98 2.34022 null null null null pa141 cpd15524 MNXM17312 pa160 1,2-dihexadecanoyl-sn-glycerol 3-phosphate C35H68O8P 647 ModelSEED -1 1 0 null 0 -358.22 2.78325 null null null null PORPENFLTBBHSG-MGBGTMOVSA-L HMDB00674;HMDB07857 72859;73246 InChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)/p-2/t33-/m1/s1 pa160 CPD0-1422 cpd15525 MNXM90510 pa161 1,2-dihexadec-9-enoyl-sn-glycerol 3-phosphate C35H64O8P 643 ModelSEED -1 1 0 null 0 -313.5 2.63757 null null null null pa161 cpd15526 MNXM51279 pa180 1,2-dioctadecanoyl-sn-glycerol 3-phosphate C39H76O8P 703 ModelSEED -1 1 0 null 0 -351.74 3.11769 null null null null YFWHNAWEOZTIPI-DIPNUNPCSA-L 82921;83774 InChI=1S/C39H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,42,43,44)/p-2/t37-/m1/s1 pa180 CPD0-1423 cpd15527 MNXM90511 pa181 1,2-dioctadec-11-enoyl-sn-glycerol 3-phosphate C39H72O8P 699 ModelSEED -1 1 0 null 0 -307.02 2.94678 null null null null pa181 cpd15528 MNXM162980 pe120 phosphatidylethanolamine didodecanoyl C29H58NO8P 579 ModelSEED 0 1 0 null 0 -354.19 2.33534 null null null null cpd15529 MNXM162700 pe140 phosphatidylethanolamine ditetradecanoyl C33H66NO8P 635 ModelSEED 0 1 0 null 0 -347.71 2.65655 null null null null cpd15530 MNXM146608 pe141 phosphatidylethanolamine ditetradec-7-enoyl C33H62NO8P 631 ModelSEED 0 1 0 null 0 -302.99 2.52801 null null null null cpd15531 MNXM32178 pe160 phosphatidylethanolamine dihexadecanoyl C37H74NO8P 691 ModelSEED 0 1 0 null 0 -341.23 2.98452 null null null null SLKDGVPOSSLUAI-PGUFJCEWSA-N HMDB08923;HMDB05317 73005;73127 InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m1/s1 pe160 CPD-12819 cpd15532 MNXM1945 pe161 phosphatidylethanolamine dihexadec-9enoyl C37H70NO8P 687 ModelSEED 0 1 0 null 0 -296.51 2.82742 null null null null cpd15533 MNXM31536 pe180 phosphatidylethanolamine dioctadecanoyl C41H82NO8P 747 ModelSEED 0 1 0 null 0 -334.75 3.31726 null null null null LVNGJLRDBYCPGB-LDLOPFEMSA-N HMDB08991;HMDB05327 39934;47766;44886;47765 InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1 pe180 CPD-12818 cpd15534 MNXM162770 pe181 phosphatidylethanolamine dioctadec-11-enoyl C41H78NO8P 743 ModelSEED 0 1 0 null 0 -290.03 3.13758 null null null null cpd15535 MNXM162584 pg120 Phosphatidylglycerol didodecanoyl C30H58O10P 609 ModelSEED -1 1 0 null 0 -425.86 2.35566 null null null null cpd15536 MNXM145672 pg140 Phosphatidylglycerol ditetradecanoyl C34H66O10P 665 ModelSEED -1 1 0 null 0 -419.38 2.67443 null null null null cpd15537 MNXM145918 pg141 Phosphatidylglycerol ditetradec-7-enoyl C34H62O10P 661 ModelSEED -1 1 0 null 0 -374.66 2.54679 null null null null cpd15538 MNXM32179 pg160 Phosphatidylglycerol dihexadecanoyl C38H74O10P 721 ModelSEED -1 1 0 null 0 -412.9 3.00045 null null null null BIABMEZBCHDPBV-MPQUPPDSSA-M HMDB10570 72829;75159;73205 InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)/p-1/t35-,36+/m0/s1 pg160 CPD-8260 cpd15539 MNXM75101 pg161 Phosphatidylglycerol dihexadec-9-enoyl C38H70O10P 717 ModelSEED -1 1 0 null 0 -368.18 2.84422 null null null null GHQNERCMPIDAAU-ANXSUKRNSA-M InChI=1S/C38H71O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,35-36,39-40H,3-12,17-34H2,1-2H3,(H,43,44)/p-1/b15-13+,16-14+/t35-,36?/m0/s1 pg161 CPD0-2330 cpd15540 MNXM75102 pg180 Phosphatidylglycerol dioctadecanoyl C42H82O10P 777 ModelSEED -1 1 0 null 0 -406.42 3.33159 null null null null FVJZSBGHRPJMMA-IOLBBIBUSA-M HMDB10602 InChI=1S/C42H83O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,47,48)/p-1/t39-,40+/m0/s1 pg180 CPD-12822 cpd15541 MNXM162552 pg181 Phosphatidylglycerol dioctadec-11-enoyl C42H78O10P 773 ModelSEED -1 1 0 null 0 -361.7 3.15273 null null null null cpd15542 MNXM91685 pgp120 Phosphatidylglycerophosphate didodecanoyl C30H58O13P2 688 ModelSEED -2 1 0 null 0 -638.36 2.35091 null null null null cpd15543 MNXM91691 pgp140 Phosphatidylglycerophosphate ditetradecanoyl C34H66O13P2 744 ModelSEED -2 1 0 null 0 -631.88 2.67025 null null null null cpd15544 MNXM91690 pgp141 Phosphatidylglycerophosphate ditetradec-7-enoyl C34H62O13P2 740 ModelSEED -2 1 0 null 0 -587.16 2.5424 null null null null cpd15545 MNXM32180 pgp160 Phosphatidylglycerophosphate dihexadecanoyl C38H74O13P2 800 ModelSEED -2 1 0 null 0 -625.4 2.99672 null null null null ONJBJMDJKLHMEK-MPQUPPDSSA-K HMDB13472 InChI=1S/C38H76O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)47-33-36(34-50-53(45,46)49-32-35(39)31-48-52(42,43)44)51-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39H,3-34H2,1-2H3,(H,45,46)(H2,42,43,44)/p-3/t35-,36+/m0/s1 pgp160 CPD-12821 cpd15546 MNXM75103 pgp161 Phosphatidylglycerophosphate dihexadec-9-enoyl C38H70O13P2 796 ModelSEED -2 1 0 null 0 -580.68 2.84029 null null null null PTJJTQQVMKSSOK-WXUKJITCSA-K InChI=1S/C38H72O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)47-33-36(34-50-53(45,46)49-32-35(39)31-48-52(42,43)44)51-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,35-36,39H,3-12,17-34H2,1-2H3,(H,45,46)(H2,42,43,44)/p-3/b15-13+,16-14+ pgp161 CPD0-2230 cpd15547 MNXM75104 pgp180 Phosphatidylglycerophosphate dioctadecanoyl C42H82O13P2 856 ModelSEED -2 1 0 null 0 -618.92 3.32824 null null null null UZNYMWWMHBZMLI-IOLBBIBUSA-K HMDB13504 InChI=1S/C42H84O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40,43H,3-38H2,1-2H3,(H,49,50)(H2,46,47,48)/p-3/t39-,40+/m0/s1 pgp180 CPD-12820 cpd15548 MNXM91688 pgp181 Phosphatidylglycerophosphate dioctadec-11-enoyl C42H78O13P2 852 ModelSEED -2 1 0 null 0 -574.2 3.14919 null null null null cpd15549 MNXM75132 phhlipa phospho-heptosyl-heptosyl-kdo2-lipidA C124H219N2O54P3 2695 ModelSEED -8 1 0 null 0 -2052.98 10.8267 null null null CCCCCCCCCCCCCC(=O)O[C@@H](CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]2O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]1(C[C@@H](OC2(C[CH](O)[CH]([CH](O2)[CH](CO)O)O)C(=O)[O-])[C@H]([C@H](O1)[C@@H](CO)O)O[CH]1O[CH]([C@H](CO)O)[C@H]([C@@H]([C@@H]1O)O[CH]1O[CH]([C@H](CO)O)[C@H]([C@@H]([C@@H]1O)O)OP(=O)([O-])[O-])O)C(=O)[O-])CCCCCCCCCCC XNYUHCDJIRFEJF-LIOVHSHWSA-G InChI=1S/C124H227N2O54P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(141)166-84(66-60-54-48-42-35-29-23-17-11-5)72-98(143)170-114-100(126-94(139)71-83(65-59-53-47-41-34-28-22-16-10-4)165-95(140)67-61-55-49-43-36-30-24-18-12-6)117(163-79-91-102(145)113(169-97(142)70-82(132)64-58-52-46-40-33-27-21-15-9-3)99(118(167-91)180-183(160,161)162)125-93(138)69-81(131)63-57-51-45-39-32-26-20-14-8-2)168-92(112(114)178-181(154,155)156)80-164-123(121(150)151)74-90(175-124(122(152)153)73-85(133)101(144)108(176-124)87(135)76-128)111(110(177-123)89(137)78-130)173-120-106(149)115(105(148)107(171-120)86(134)75-127)174-119-104(147)103(146)116(179-182(157,158)159)109(172-119)88(136)77-129/h81-92,99-120,127-137,144-149H,7-80H2,1-6H3,(H,125,138)(H,126,139)(H,150,151)(H,152,153)(H2,154,155,156)(H2,157,158,159)(H2,160,161,162)/p-7/t81-,82-,83-,84-,85?,86+,87?,88+,89-,90-,91-,92-,99-,100-,101?,102-,103-,104+,105-,106+,107?,108?,109?,110-,111-,112-,113-,114-,115+,116+,117-,118-,119?,120?,123-,124?/m1/s1 phhlipa CPD0-2240 cpd15550 MNXM75133 phphhlipa phospho-heptosyl-phospho-heptosyl-heptosyl-kdo2-lipidA C131H230N2O63P4 2966 ModelSEED -10 1 0 null 0 -2460.38 12.0987 null null null CCCCCCCCCCC[C@H](CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](CO[C@@]2(C[C@@H](OC3(C[CH](O)[CH]([CH](O3)[CH](CO)O)O)C(=O)O)[C@H]([C@H](O2)[C@@H](CO)O)O[CH]2O[CH]([C@H](CO)O)[C@H]([C@@H]([C@@H]2O)O[CH]2O[CH]([C@H](CO[CH]3O[CH]([CH](CO)O)[CH]([CH]([CH]3O)O)O)O)[C@H]([C@@H]([C@@H]2O)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])C(=O)O)O[C@H]([C@@H]1NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC MVYTXVAKEAWEGM-WMKPBWIYSA-D InChI=1S/C131H240N2O63P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(149)180-85(66-60-54-48-42-35-29-23-17-11-5)72-100(151)184-119-102(133-96(147)71-84(65-59-53-47-41-34-28-22-16-10-4)179-97(148)67-61-55-49-43-36-30-24-18-12-6)123(177-80-93-104(153)118(183-99(150)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(124(181-93)196-200(173,174)175)132-95(146)69-82(138)63-57-51-45-39-32-26-20-14-8-2)182-94(117(119)193-197(164,165)166)81-178-130(128(160)161)74-92(190-131(129(162)163)73-86(140)103(152)112(191-131)88(142)76-135)116(115(192-130)90(144)78-137)188-127-110(159)120(122(195-199(170,171)172)113(186-127)89(143)77-136)189-126-109(158)107(156)121(194-198(167,168)169)114(187-126)91(145)79-176-125-108(157)105(154)106(155)111(185-125)87(141)75-134/h82-94,101-127,134-145,152-159H,7-81H2,1-6H3,(H,132,146)(H,133,147)(H,160,161)(H,162,163)(H2,164,165,166)(H2,167,168,169)(H2,170,171,172)(H2,173,174,175)/p-10/t82-,83-,84-,85-,86?,87?,88?,89+,90-,91+,92-,93-,94-,101-,102-,103?,104-,105?,106?,107-,108?,109+,110+,111?,112?,113?,114?,115-,116-,117-,118-,119-,120-,121+,122-,123-,124-,125?,126?,127?,130-,131?/m1/s1 phphhlipa CPD0-2239 cpd15551 MNXM7481 progly L-Prolinylglycine C7H11N2O3 171 ModelSEED -1 1 0 null 0 -93.12 1.14783 null null null [O-]C(=O)CNOC[C@@H]1CCC[NH2+]1 RNKSNIBMTUYWSH-YFKPBYRVSA-N 61695;73594;61696 InChI=1S/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)/t5-/m0/s1 progly CPD0-2182 cpd15552 MNXM92575 ps120 phosphatidylserine didodecanoyl C30H56NO10P 621 ModelSEED -2 1 0 null 0 -434.84 2.41124 null null null null cpd15553 MNXM92581 ps140 phosphatidylserine ditetradecanoyl C34H64NO10P 677 ModelSEED -2 1 0 null 0 -428.36 2.72351 null null null null cpd15554 MNXM92580 ps141 phosphatidylserine ditetradec-7-enoyl C34H60NO10P 673 ModelSEED -2 1 0 null 0 -383.64 2.59828 null null null null cpd15555 MNXM32181 ps160 phosphatidylserine dihexadecanoyl C38H72NO10P 733 ModelSEED -2 1 0 null 0 -421.88 3.04428 null null null null KLFKZIQAIPDJCW-GPOMZPHUSA-M HMDB00614 111515;84523 InChI=1S/C38H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35H,3-33,39H2,1-2H3,(H,42,43)(H,44,45)/p-1/t34-,35+/m1/s1 ps160 CPD-12817 cpd15556 MNXM92576 ps161 phosphatidylserine dihexadec-9-enoyl C38H68NO10P 729 ModelSEED -2 1 0 null 0 -377.16 2.89042 null null null null cpd15557 MNXM75116 ps180 phosphatidylserine dioctadecanoyl C42H80NO10P 789 ModelSEED -2 1 0 null 0 -415.4 3.37112 null null null null TZCPCKNHXULUIY-RGULYWFUSA-M HMDB12378 84519 InChI=1S/C42H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39H,3-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/t38-,39+/m1/s1 ps180 CPD-12816 cpd15558 MNXM92578 ps181 phosphatidylserine dioctadec-11-enoyl C42H76NO10P 785 ModelSEED -2 1 0 null 0 -370.68 3.19447 null null null null cpd15559 MNXM6409 psclys psicoselysine C12H25N2O7 309 ModelSEED 1 1 0 null 0 -248.62 1.81958 null null null OC[C@H]([C@H]([C@H](C(=O)C[NH2+]CCCC[C@@H](C(=O)[O-])[NH3+])O)O)O BFSYFTQDGRDJNV-CDEVMZEPSA-O 61403;61425 InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/p+1/t7-,9+,10-,11+/m0/s1 psclys PSICOSELYSINE cpd15560 MNXM232 q8 Ubiquinone-8 C49H74O4 726 ModelSEED 0 1 0 null 0 142.5 4.59932 null null null COC1=C(OC)C(=O)[CH](/C(=C\C=C(\CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)/C)/C1=O)C ICFIZJQGJAJRSU-SGHXUWJISA-N 61683 InChI=1S/C49H74O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+ C17569 q8 UBIQUINONE-8 cpd15561 MNXM191 q8h2 Ubiquinol-8 C49H76O4 728 ModelSEED 0 1 0 null 0 120.8 4.62437 null null null COc1c(O)c(C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)c(c(c1OC)O)C LOJUQFSPYHMHEO-SGHXUWJISA-N HMDB01060 61682 InChI=1S/C49H76O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34,50-51H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+ q8h2 CPD-9956 cpd15562 MNXM80754 ragund rhamanosyl-N-acetylglucosamyl-undecaprenyl diphosphate C69H113NO16P2 1273 ModelSEED -2 1 0 null 0 -431.66 6.40612 null null null OC[CH]1O[CH](OP(=O)(OP(=O)(OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)[O-])[O-])[CH]([CH]([CH]1O)O[CH]1O[CH](C)[CH]([CH]([CH]1O)O)O)NC(=O)C ORYXFVQODWYDMG-JXWMOMLFSA-L InChI=1S/C69H115NO16P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-81-87(77,78)86-88(79,80)85-68-62(70-60(14)72)67(64(74)61(47-71)83-68)84-69-66(76)65(75)63(73)59(13)82-69/h25,27,29,31,33,35,37,39,41,43,45,59,61-69,71,73-76H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,70,72)(H,77,78)(H,79,80)/p-2/b49-27+,50-29+,51-31+,52-33+,53-35+,54-37+,55-39+,56-41+,57-43+,58-45+ ragund CPD0-2289 cpd15563 MNXM91632 sectrna L-Selenocysteinyl-tRNA(Sec) C18H30NO17P2R3Se 676 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [SeH]C[C@@H](C(=O)O[C@@H]1[C@@H](COP(=O)(O[C@@H]2[C@@H](COP(=O)(O[C@@H]3[C@@H](CO)O[C@H]([C@@H]3O)*)[O-])O[C@H]([C@@H]2O)*)[O-])O[C@H]([C@@H]1O)*)N C06482 sectrna cpd15564 MNXM114390 seramp L-seryl-AMP C13H20N6O9P 435 ModelSEED 1 1 0 null 0 -339.29 2.86045 null null null null UVSYURUCZPPUQD-MACXSXHHSA-M 286;61231;61645 InChI=1S/C13H19N6O9P/c14-5(1-20)13(23)28-29(24,25)26-2-6-8(21)9(22)12(27-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-22H,1-2,14H2,(H,24,25)(H2,15,16,17)/p-1/t5-,6+,8+,9+,12+/m0/s1 C05820 seramp SERYL-AMP cpd15565 MNXM90476 sertrna-sec L-Seryl-tRNA(Sec) C18H28NO18P2R3 611 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OC(=O)[C@H](CO)N)O)*)[O-])O)*)[O-])O)* 5357730;5603447 13170;74589 C06481 sertrna_sec cpd15568 MNXM5958 t3c11vaceACP trans-3-cis-11-vacceoyl-[acyl-carrier protein] C29H51N2O8PRS 619 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null t3c11vaceACP cpd15569 MNXM5959 t3c5ddeceACP trans-3-cis-5-dodecenoyl-[acyl-carrier protein] C23H39N2O8PRS 535 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null t3c5ddeceACP cpd15570 MNXM5960 t3c7mrseACP trans-3-cis-7-myristoleoyl-[acyl-carrier protein] C25H43N2O8PRS 563 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null t3c7mrseACP cpd15571 MNXM5961 t3c9palmeACP trans-3-cis-9-palmitoleoyl-[acyl-carrier protein] C27H47N2O8PRS 591 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null t3c9palmeACP cpd15572 MNXM2573 2tocdACP trans-octadec-2-enoyl-[acyl-carrier protein] C29H53N2O8PRS 621 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 80388 C16221 toctd2eACP Octadec-2-enoyl-ACPs cpd15573 MNXM93990 trnasecys tRNA(SeCys) C10H12N5O3R 251 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null trnasecys cpd15574 MNXM88308 wo4 tungstate O4W 65 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[W](=O)(=O)O PBYZMCDFOULPGH-UHFFFAOYSA-N 36271;36272;46502;30518;46497 InChI=1S/4O.W/q;;2*-1; C20679 tungs TUNGSTATE cpd15575 MNXM88505 uLa4fn undecaprenyl phosphate-4-amino-4-formyl-L-arabinose C61H100NO8P 1005 ModelSEED 0 1 0 null 0 -61.66 5.72467 null null null O=CC1(N)CO[C@H]([C@@H]([C@H]1O)O)OP(=O)(OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)[O-] YYVYMEXYAGAGTM-MOVGJWTDSA-M InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-60-58(64)59(65)61(62,45-63)46-68-60/h23,25,27,29,31,33,35,37,39,41,43,45,58-60,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44,46,62H2,1-12H3,(H,66,67)/p-1/b48-25+,49-27+,50-29+,51-31+,52-33+,53-35+,54-37+,55-39+,56-41+,57-43+/t58-,59-,60+,61?/m1/s1 uLa4fn CPD0-2153 cpd15576 MNXM90891 uLa4n undecaprenyl phosphate-4-amino-4-deoxy-L-arabinose C60H100NO7P 977 ModelSEED 0 1 0 null 0 -33.59 5.73543 null null null null uLa4n cpd15577 MNXM9217 udpLa4n uridine 5''-diphospho- C14H22N3O15P2 534 ModelSEED -1 1 0 null 0 -689.08 2.8639 null null null null cpd15578 MNXM1505 udpLa4o UDP-4-keto-pyranose C14H18N2O16P2 532 ModelSEED -2 1 0 null 0 -717.77 2.89595 null null null null URJZIQLTPCJVMW-QNSCKLTRSA-L 47028;58710 InChI=1S/C14H20N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,6,8-13,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t6-,8+,9-,10-,11-,12-,13-/m1/s1 C16155 udpLa4o 5-BETA-L-THREO-PENTAPYRANOSYL-4-ULOSE- cpd15579 MNXM147329 um4p UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimelate-D-alanine C38H56N8O27P2 1118 ModelSEED -4 1 0 null 0 -1095.32 4.89909 null null null null um4p cpd15581 MNXM2504 unagamu Undecaprenyl-diphospho-N-acetylglucosamine-N-acetylmannosaminuronate C71H113N2O18P2 1343 ModelSEED -3 1 0 null 0 -505.46 6.49338 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CCC=C(C)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1NC(=O)C)O)O)O)NC(=O)C IGGGNUSEBUZFTR-YETNCWQZSA-K HMDB12306 61495;61561;62960 InChI=1S/C71H116N2O18P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-86-92(82,83)91-93(84,85)90-71-63(73-60(14)76)65(78)67(61(47-74)87-71)88-70-62(72-59(13)75)64(77)66(79)68(89-70)69(80)81/h25,27,29,31,33,35,37,39,41,43,45,61-68,70-71,74,77-79H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)(H,84,85)/p-3/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t61-,62+,63-,64-,65-,66+,67-,68+,70-,71-/m1/s1 C20497 unagamu C55-PP-GLCNAC-MANNACA cpd15582 MNXM6160 unagamuf Undecaprenyl-diphospho N-acetylglucosamine-N-acetylmannosaminuronate-N-acetamido-4,6-dideoxy-D-galactose C79H126N3O22P2 1530 ModelSEED -3 1 0 null 0 -622.06 7.45069 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CCC=C(C)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1NC(=O)C)O)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)NC(=O)C)O)NC(=O)C PSONHUYFSWYIME-RZVIFHIQSA-K InChI=1S/C79H129N3O22P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-105(93,94)104-106(95,96)103-78-68(82-64(16)86)70(88)73(65(49-83)99-78)100-77-67(81-63(15)85)71(89)74(75(102-77)76(91)92)101-79-72(90)69(87)66(61(13)98-79)80-62(14)84/h27,29,31,33,35,37,39,41,43,45,47,61,65-75,77-79,83,87-90H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,80,84)(H,81,85)(H,82,86)(H,91,92)(H,93,94)(H,95,96)/p-3/b51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,65-,66+,67+,68-,69+,70-,71-,72-,73-,74+,75+,77-,78-,79-/m1/s1 unagamuf C55-PP-GLCNAC-MANNACA-FUC4NAC cpd15584 MNXM724960 madg alpha-Methyl-D-glucoside C7H14O6 194 ModelSEED 0 1 0 null 0 -203.63 1.55566 null null null CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O HOVAGTYPODGVJG-ZFYZTMLRSA-N 320061;42974 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 madg CPD-3582 cpd15585 MNXM10816 mbdg beta-Methylglucoside C7H14O6 194 ModelSEED 0 1 0 null 0 -203.63 1.55566 null null null null mbdg cpd15587 MNXM148865 ala-L-asn-L Ala-Asn C7H13N3O4 203 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CCUAQNUWXLYFRA-IMJSIDKUSA-N 73330 InChI=1S/C7H13N3O4/c1-3(8)6(12)10-4(7(13)14)2-5(9)11/h3-4H,2,8H2,1H3,(H2,9,11)(H,10,12)(H,13,14)/t3-,4-/m0/s1 ala_L_asn__L cpd15588 MNXM15785 ala-L-ile-L Ala-Ile C9H18N2O3 202 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null ZSOICJZJSRWNHX-ACZMJKKPSA-N 73805 InChI=1S/C9H18N2O3/c1-4-5(2)7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t5-,6-,7-/m0/s1 ala_L_ile__L cpd15589 MNXM59267 ala-L-met-L Ala-Met C8H16N2O3S 220 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null FSHURBQASBLAPO-WDSKDSINSA-N 73806 InChI=1S/C8H16N2O3S/c1-5(9)7(11)10-6(8(12)13)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1 ala_L_met__L cpd15590 MNXM15788 ala-L-phe-L Ala-Phe C12H16N2O3 236 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null OMNVYXHOSHNURL-WPRPVWTQSA-N HMDB28694 73807 InChI=1S/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1 ala_L_phe__L cpd15591 MNXM164506 ala-L-ser-L Ala-Ser C6H12N2O4 176 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null IPWKGIFRRBGCJO-IMJSIDKUSA-N 73394 InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m0/s1 ala_L_ser__L cpd15592 MNXM15790 ala-L-trp-L Ala-Trp C14H17N3O3 275 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null WUGMRIBZSVSJNP-UFBFGSQYSA-N 73808 InChI=1S/C14H17N3O3/c1-8(15)13(18)17-12(14(19)20)6-9-7-16-11-5-3-2-4-10(9)11/h2-5,7-8,12,16H,6,15H2,1H3,(H,17,18)(H,19,20)/t8-,12-/m0/s1 ala_L_trp__L cpd15593 MNXM15791 ala-L-tyr-L Ala-Tyr C12H16N2O4 252 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null ALZVPLKYDKJKQU-XVKPBYJWSA-N 73395 InChI=1S/C12H16N2O4/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10-/m0/s1 ala_L_tyr__L cpd15594 MNXM15792 ala-L-val-L Ala-Val C8H16N2O3 188 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null LIWMQSWFLXEGMA-WDSKDSINSA-N 73809 InChI=1S/C8H16N2O3/c1-4(2)6(8(12)13)10-7(11)5(3)9/h4-6H,9H2,1-3H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1 ala_L_val__L CPD-18228 cpd15596 MNXM5133 DPA Dipicolinate C7H3NO4 165 ModelSEED -2 1 0 null 0 -119.77 1.47802 null null null [O-]C(=O)c1cccc(n1)C(=O)[O-] WJJMNDUMQPNECX-UHFFFAOYSA-L HMDB33161 36167;46835;46837;36171;44858 InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2 DPA CPD-4841 cpd15597 MNXM8600 fa10 Fatty acid (Anteiso-C17:1) C17H31O2 267 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null fa10 cpd15598 MNXM16086 fa10coa Anteiso-C17:1 CoA C38H62N7O17P3S 1013 ModelSEED -4 1 0 null 0 10000000 10000000 null null null null cpd15599 MNXM8601 fa5 Fatty acid (Iso-C16:1) C16H29O2 253 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null fa5 cpd15600 MNXM18743 fa5coa Iso-C16:1 CoA C37H60N7O17P3S 999 ModelSEED -4 1 0 null 0 10000000 10000000 null null null null cpd15601 MNXM8602 fa9 Fatty acid (Iso-C17:1) C17H31O2 267 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null fa9 cpd15602 MNXM18744 fa9coa Iso-C17:1 CoA C38H62N7O17P3S 1013 ModelSEED -4 1 0 null 0 10000000 10000000 null null null null cpd15603 MNXM8666 gly-cys-L Gly-Cys C5H10N2O3S 178 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MFBYPDKTAJXHNI-VKHMYHEASA-N 73890 InChI=1S/C5H10N2O3S/c6-1-4(8)7-3(2-11)5(9)10/h3,11H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 gly_cys__L cpd15604 MNXM126241 gly-leu-L Gly-Leu C8H16N2O3 188 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null DKEXFJVMVGETOO-LURJTMIESA-N HMDB00759 73514 InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1 C02155 gly_leu__L;glyleu CPD-12312 cpd15605 MNXM724778 gly-phe-L Gly-Phe C11H14N2O3 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null JBCLFWXMTIKCCB-VIFPVBQESA-N HMDB28848 133047;73912 InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1 gly_phe__L;glyphe cpd15606 MNXM8671 Gly-Tyr Gly-Tyr C11H14N2O4 238 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null XBGGUPMXALFZOT-VIFPVBQESA-N HMDB28853 73517 InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1 cpd15607 MNXM56016 hemeD Heme D C34H28FeN4O10 708 ModelSEED -4 1 0 null 0 10000000 10000000 null null null C=Cc1c(C)c2n3c1C=c1c(C)c(c4=CC5=[N+]6[Fe]3(n14)[N+]1=C(C(=C(C1=C2)C=C)C)C=C6[C@]([C@@]5(O)CCC(=O)[O-])(C)O)CCC(=O)[O-] GFRHEDKPMCXPFU-XCVPDAMTSA-J 62811;62814 InChI=1S/C34H36N4O6.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(44,12-11-32(41)42)33(6,43)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,43-44H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-4/t33-,34+;/m0./s1 HEME_D cpd15608 MNXM7416 hpa HPA C7H13O2 129 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCC(=O)[O-] MNWFXJYAOYHMED-UHFFFAOYSA-M HMDB00666 32362;45571;24519;45568 InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/p-1 C17714 hpa CPD-7619 cpd15609 MNXM8705 hpdca heptadecanoate (C17:0) C17H33O2 269 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd15610 MNXM18346 hpdcal heptadecanal C17H34O 254 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB31039 hpdcal CPD-14719 cpd15611 MNXM8718 hxal hexanal C6H12O 100 ModelSEED 0 1 0 null 0 -27.57 0.402639 null null null CCCCCC=O JARKCYVAAOWBJS-UHFFFAOYSA-N HMDB05994 88528 InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3 hxal HEXANAL cpd15612 MNXM4644 L-sergly L-Serylglycine C5H10N2O4 162 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CNC(=O)[C@@H]([NH3+])CO WOUIMBGNEUWXQG-VKHMYHEASA-N 74814 InChI=1S/C5H10N2O4/c6-3(2-8)5(11)7-1-4(9)10/h3,8H,1-2,6H2,(H,7,11)(H,9,10)/t3-/m0/s1 L_sergly CPD-12607 cpd15613 MNXM22061 L-thrgly Thr-Gly C6H12N2O4 176 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null BIYXEUAFGLTAEM-WUJLRWPWSA-N 74859 InChI=1S/C6H12N2O4/c1-3(9)5(7)6(12)8-2-4(10)11/h3,5,9H,2,7H2,1H3,(H,8,12)(H,10,11)/t3-,5+/m1/s1 L_thrgly cpd15614 MNXM19287 met-L-his-L Met-His C11H18N4O3S 286 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MWAYJIAKVUBKKP-IUCAKERBSA-N 74703 InChI=1S/C11H18N4O3S/c1-19-3-2-8(12)10(16)15-9(11(17)18)4-7-5-13-6-14-7/h5-6,8-9H,2-4,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t8-,9-/m0/s1 met_L_his__L cpd15615 MNXM19290 met-L-met-L Met-Met C10H20N2O3S2 280 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null ZYTPOUNUXRBYGW-YUMQZZPRSA-N 74707 InChI=1S/C10H20N2O3S2/c1-16-5-3-7(11)9(13)12-8(10(14)15)4-6-17-2/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1 met_L_met__L cpd15616 MNXM19292 met-L-phe-L Met-Phe C14H20N2O3S 296 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HGCNKOLVKRAVHD-RYUDHWBXSA-N HMDB28980 74708 InChI=1S/C14H20N2O3S/c1-20-8-7-11(15)13(17)16-12(14(18)19)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9,15H2,1H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1 met_L_phe__L cpd15617 MNXM19295 met-L-tyr-L Met-Tyr C14H20N2O4S 312 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null PESQCPHRXOFIPX-RYUDHWBXSA-N 73615 InChI=1S/C14H20N2O4S/c1-21-7-6-11(15)13(18)16-12(14(19)20)8-9-2-4-10(17)5-3-9/h2-5,11-12,17H,6-8,15H2,1H3,(H,16,18)(H,19,20)/t11-,12-/m0/s1 met_L_tyr__L cpd15618 MNXM19927 nonal nonanal C9H18O 142 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCC=O GYHFUZHODSMOHU-UHFFFAOYSA-N HMDB59835 84268 InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3 nonal CPD-8491 cpd15619 MNXM2705 octal octanal C8H16O 128 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null NUJGJRNETVAIRJ-UHFFFAOYSA-N HMDB01140 17935;11268;25641;659 InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3 C01545 octal CPD-371 cpd15621 MNXM73201 ptal pentanal C5H10O 86 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC=O HGBOYTHUEUWSSQ-UHFFFAOYSA-N HMDB31206 84069;45074 InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3 ptal CPD-9053 cpd15622 MNXM20342 ptdca pentadecanoate (C15:0) C15H29O2 241 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd15623 MNXM21717 ser-L-ala-L Ser-Ala C6H12N2O4 176 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null SSJMZMUVNKEENT-IMJSIDKUSA-N 74801 InChI=1S/C6H12N2O4/c1-3(6(11)12)8-5(10)4(7)2-9/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m0/s1 ser_L_ala__L cpd15624 MNXM21718 ser-L-gln-L Ser-Gln C8H15N3O5 233 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null UJTZHGHXJKIAOS-WHFBIAKZSA-N 74808 InChI=1S/C8H15N3O5/c9-4(3-12)7(14)11-5(8(15)16)1-2-6(10)13/h4-5,12H,1-3,9H2,(H2,10,13)(H,11,14)(H,15,16)/t4-,5-/m0/s1 ser_L_gln__L cpd15625 MNXM21719 ser-L-his-L Ser-His C9H14N4O4 242 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null YZMPDHTZJJCGEI-BQBZGAKWSA-N 73651 InChI=1S/C9H14N4O4/c10-6(3-14)8(15)13-7(9(16)17)1-5-2-11-4-12-5/h2,4,6-7,14H,1,3,10H2,(H,11,12)(H,13,15)(H,16,17)/t6-,7-/m0/s1 ser_L_his__L cpd15626 MNXM21720 ser-L-ile-L Ser-Ile C9H18N2O4 218 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null BXLYSRPHVMCOPS-ACZMJKKPSA-N 90326 InChI=1S/C9H18N2O4/c1-3-5(2)7(9(14)15)11-8(13)6(10)4-12/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t5-,6-,7-/m0/s1 ser_L_ile__L cpd15627 MNXM21721 ser-L-leu-L Ser-Leu C9H18N2O4 218 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null NFDYGNFETJVMSE-BQBZGAKWSA-N 74815 InChI=1S/C9H18N2O4/c1-5(2)3-7(9(14)15)11-8(13)6(10)4-12/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t6-,7-/m0/s1 ser_L_leu__L cpd15628 MNXM21723 ser-L-met-L Ser-Met C8H16N2O4S 236 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null PBUXMVYWOSKHMF-WDSKDSINSA-N 74817 InChI=1S/C8H16N2O4S/c1-15-3-2-6(8(13)14)10-7(12)5(9)4-11/h5-6,11H,2-4,9H2,1H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1 ser_L_met__L cpd15629 MNXM108789 ser-L-phe-L Ser-Phe C12H16N2O4 252 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null PPQRSMGDOHLTBE-UWVGGRQHSA-N 71029 InChI=1S/C12H16N2O4/c13-9(7-15)11(16)14-10(12(17)18)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7,13H2,(H,14,16)(H,17,18)/t9-,10-/m0/s1 ser_L_phe__L cpd15630 MNXM21725 ser-L-ser-L Ser-Ser C6H12N2O5 192 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null XZKQVQKUZMAADP-IMJSIDKUSA-N 73653 InChI=1S/C6H12N2O5/c7-3(1-9)5(11)8-4(2-10)6(12)13/h3-4,9-10H,1-2,7H2,(H,8,11)(H,12,13)/t3-,4-/m0/s1 ser_L_ser__L cpd15631 MNXM21726 ser-L-trp-L Ser-Trp C14H17N3O4 291 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null ser_L_trp__L cpd15632 MNXM21727 ser-L-tyr-L Ser-Tyr C12H16N2O5 268 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MALNXHYEPCSPPU-UWVGGRQHSA-N 73652 InChI=1S/C12H16N2O5/c13-9(6-15)11(17)14-10(12(18)19)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6,13H2,(H,14,17)(H,18,19)/t9-,10-/m0/s1 ser_L_tyr__L cpd15633 MNXM21728 ser-L-val-L Ser-Val C8H16N2O4 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null ILVGMCVCQBJPSH-WDSKDSINSA-N 74823 InChI=1S/C8H16N2O4/c1-4(2)6(8(13)14)10-7(12)5(9)3-11/h4-6,11H,3,9H2,1-2H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1 ser_L_val__L cpd15634 MNXM9134 teich-45_BS teichuronic acid (GlcA+GalNac, 45 repeating unit) C630H945N45O630P45 20610 ModelSEED -45 1 0 null 0 10000000 10000000 null null null null cpd15635 MNXM22060 thr-L-gln-L Thr-Gln C9H17N3O5 247 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null BWUHENPAEMNGQJ-ZDLURKLDSA-N 74855 InChI=1S/C9H17N3O5/c1-4(13)7(11)8(15)12-5(9(16)17)2-3-6(10)14/h4-5,7,13H,2-3,11H2,1H3,(H2,10,14)(H,12,15)(H,16,17)/t4-,5+,7+/m1/s1 thr_L_gln__L cpd15636 MNXM22065 thr-L-leu-L Thr-Leu C10H20N2O4 232 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null BQBCIBCLXBKYHW-CSMHCCOUSA-N 74860 InChI=1S/C10H20N2O4/c1-5(2)4-7(10(15)16)12-9(14)8(11)6(3)13/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16)/t6-,7+,8+/m1/s1 thr_L_leu__L cpd15637 MNXM22066 thr-L-met-L Thr-Met C9H18N2O4S 250 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null APIDTRXFGYOLLH-VQVTYTSYSA-N 74861 InChI=1S/C9H18N2O4S/c1-5(12)7(10)8(13)11-6(9(14)15)3-4-16-2/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t5-,6+,7+/m1/s1 thr_L_met__L cpd15638 MNXM22067 thr-L-phe-L Thr-Phe C13H18N2O4 266 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null IQHUITKNHOKGFC-MIMYLULJSA-N 74862 InChI=1S/C13H18N2O4/c1-8(16)11(14)12(17)15-10(13(18)19)7-9-5-3-2-4-6-9/h2-6,8,10-11,16H,7,14H2,1H3,(H,15,17)(H,18,19)/t8-,10+,11+/m1/s1 thr_L_phe__L cpd15639 MNXM22068 thr-L-thr-L Thr-Thr C8H16N2O5 220 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null DSGIVWSDDRDJIO-ZXXMMSQZSA-N 73665 InChI=1S/C8H16N2O5/c1-3(11)5(9)7(13)10-6(4(2)12)8(14)15/h3-6,11-12H,9H2,1-2H3,(H,10,13)(H,14,15)/t3-,4-,5+,6+/m1/s1 thr_L_thr__L cpd15640 MNXM22174 trdca Tridecanoate C13H25O2 213 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC(=O)[O-] SZHOJFHSIKHZHA-UHFFFAOYSA-M HMDB00910 125832;45919;39247;45916;75084 InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)/p-1 C17076 trdca CPD-19659 cpd15641 MNXM23685 trdcal Tridecanal C13H26O 198 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null BGEHHAVMRVXCGR-UHFFFAOYSA-N HMDB30928 89816 InChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h13H,2-12H2,1H3 trdcal cpd15642 MNXM13002 ttdcal tetradecanal C14H28O 212 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC=O UHUFTBALEZWWIH-UHFFFAOYSA-N HMDB34283 84067 InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h14H,2-13H2,1H3 ttdcal CPD-7886 cpd15643 MNXM13228 udca undecanoate C11H21O2 185 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCC(=O)[O-] ZDPHROOEEOARMN-UHFFFAOYSA-M HMDB00947 32368;32369 InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)/p-1 C17715 udca cpd15644 MNXM29216 udcal undecanal C11H22O 170 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null KMPQYAYAQWNLME-UHFFFAOYSA-N HMDB30941 46202 InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3 udcal cpd15645 MNXM22376 unk2_BS unknown 2 C5H17NO11P 298 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null unk2_BS cpd15646 MNXM91473 agpc_EC acyl-glycerophosphocholine C9H19NO7PR 285 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null agpc_EC cpd15647 MNXM90937 agpe acyl-glycerophosphoethanolamine C6H13NO7PR 243 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd15648 MNXM90938 agpg acyl-glycerophosphoglycerol C7H13O9PR 273 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd15649 MNXM91471 apg_EC acyl phosphatidylglycerol C9H11O11PR3 329 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd15650 MNXM91138 clpn_EC Cardiolipin (Ecoli) C13H16O17P2R4 510 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null clpn_EC cpd15651 MNXM11492 eca_EC Enterobacterial common antigen polysaccharide (Ecoli) C24H36N3O15 606 ModelSEED -1 1 0 null 0 -449.15 4.34587 null null null null eca_EC cpd15652 MNXM91640 lps_EC lipopolysaccharide (Ecoli) C171H304N4O88P2 3882 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null lps_EC cpd15653 MNXM91271 pe_EC Phosphatidylethanolamine (Ecoli) C7H12NO8PR2 271 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pe_EC cpd15654 MNXM4770 peptido_EC PeptidoglycansubunitofEscherichiacoli C40H62N8O21 990 ModelSEED -2 1 0 null 0 -682.67 5.47692 null null null null peptido_EC cpd15655 MNXM90562 pg_EC Phospatidylglycerol (Ecoli) C8H12O10PR2 301 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null pg_EC cpd15657 MNXM91692 ps_EC phosphatidylserine (Ecoli) C8H11NO10PR2 314 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null ps_EC cpd15658 MNXM12943 srch Sirochlorin C42H39N4O16 855 ModelSEED -7 1 0 null 0 10000000 10000000 null null null null cpd15660 MNXM13239 udpLa4fn uridine 5''-diphospho-one C15H22N3O16P2 562 ModelSEED -1 1 0 null 0 -717.15 2.8639 null null null null cpd15661 MNXM7696 Prenol-45n teichoic acid Prenol-45n teichoic acid C206H386N2O242P47 8215 ModelSEED -47 1 0 null 0 -12485.3 25.0887 null null null null prenoN_acid cpd15662 MNXM12742 Prenol-45n teichoic acid-glucose substituted Prenol-45n teichoic acid-glucose substituted C476H836N2O467P47 15505 ModelSEED -47 1 0 null 0 -19616.9 77.1045 null null null null prenoN_ated cpd15663 MNXM12741 Prenol-45n teichoic acid-alanine substituted Prenol-45n teichoic acid-alanine substituted C341H611N47O287P47 11410 ModelSEED -47 1 0 null 0 -13850.2 36.795 null null null null cpd15664 MNXM16624 Cell wall of B. subtilis Cell wall of B. subtilis null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd15665 MNXM7630 Peptidoglycan polymer (n subunits) Peptidoglycan polymer (n subunits) C80H125N16O42R 1982 ModelSEED -4 1 0 null 0 10000000 10000000 null null null null cpd15666 MNXM5258 Peptidoglycan polymer (n-1 subunits) Peptidoglycan polymer (n-1 subunits) C40H63N8O21R 992 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null cpd15667 MNXM8675 glycerol teichoic acid (n=45), linked, unsubstituted glycerol teichoic acid (n=45), linked, unsubstituted C191H359N10O259P46R 8362 ModelSEED -48 1 0 null 0 10000000 10000000 null null null null cpd15668 MNXM8673 glycerol teichoic acid (n=45), linked, D-ala substituted glycerol teichoic acid (n=45), linked, D-ala substituted C326H584N55O304P46R 11557 ModelSEED -48 1 0 null 0 10000000 10000000 null null null null cpd15669 MNXM8674 glycerol teichoic acid (n=45), linked, glucose substituted glycerol teichoic acid (n=45), linked, glucose substituted C461H809N10O484P46R 15652 ModelSEED -48 1 0 null 0 10000000 10000000 null null null null cpd15670 MNXM12128 Lipoteichoic acid content Lipoteichoic acid content null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd15671 MNXM9620 1-isoheptadecanoyl-sn-glycerol 3-phosphate 1-isoheptadecanoyl-sn-glycerol 3-phosphate C20H40O7P 423 ModelSEED -1 1 0 null 0 -343.64 1.44737 null null null null cpd15672 MNXM9603 1-anteisoheptadecanoyl-sn-glycerol 3-phosphate 1-anteisoheptadecanoyl-sn-glycerol 3-phosphate C20H40O7P 423 ModelSEED -1 1 0 null 0 -343.64 1.44737 null null null null cpd15673 MNXM9623 1-isotetradecanoyl-sn-glycerol 3-phosphate 1-isotetradecanoyl-sn-glycerol 3-phosphate C17H34O7P 381 ModelSEED -1 1 0 null 0 -348.5 1.21263 null null null null cpd15674 MNXM9622 1-isopentadecanoyl-sn-glycerol 3-phosphate 1-isopentadecanoyl-sn-glycerol 3-phosphate C18H36O7P 395 ModelSEED -1 1 0 null 0 -346.88 1.28965 null null null null cpd15675 MNXM9604 1-anteisopentadecanoyl-sn-glycerol 3-phosphate 1-anteisopentadecanoyl-sn-glycerol 3-phosphate C18H36O7P 395 ModelSEED -1 1 0 null 0 -346.88 1.28965 null null null null cpd15676 MNXM9621 1-isohexadecanoyl-sn-glycerol 3-phosphate 1-isohexadecanoyl-sn-glycerol 3-phosphate C19H38O7P 409 ModelSEED -1 1 0 null 0 -345.26 1.36797 null null null null cpd15677 MNXM6580 1,2-diisoheptadecanoyl-sn-glycerol 3-phosphate 1,2-diisoheptadecanoyl-sn-glycerol 3-phosphate C37H72O8P 675 ModelSEED -1 1 0 null 0 -358.6 2.67995 null null null null cpd15678 MNXM6573 1,2-dianteisoheptadecanoyl-sn-glycerol 3-phosphate 1,2-dianteisoheptadecanoyl-sn-glycerol 3-phosphate C37H72O8P 675 ModelSEED -1 1 0 null 0 -358.6 2.67995 null null null null cpd15679 MNXM6583 1,2-diisotetradecanoyl-sn-glycerol 3-phosphate 1,2-diisotetradecanoyl-sn-glycerol 3-phosphate C31H60O8P 591 ModelSEED -1 1 0 null 0 -368.32 2.20669 null null null null cpd15680 MNXM6582 1,2-diisopentadecanoyl-sn-glycerol 3-phosphate 1,2-diisopentadecanoyl-sn-glycerol 3-phosphate C33H64O8P 619 ModelSEED -1 1 0 null 0 -365.08 2.36192 null null null null cpd15681 MNXM6574 1,2-dianteisopentadecanoyl-sn-glycerol 3-phosphate 1,2-dianteisopentadecanoyl-sn-glycerol 3-phosphate C33H64O8P 619 ModelSEED -1 1 0 null 0 -365.08 2.36192 null null null null cpd15682 MNXM6581 1,2-diisohexadecanoyl-sn-glycerol 3-phosphate 1,2-diisohexadecanoyl-sn-glycerol 3-phosphate C35H68O8P 647 ModelSEED -1 1 0 null 0 -361.84 2.51984 null null null null cpd15683 MNXM8379 CDP-1,2-diisoheptadecanoylglycerol CDP-1,2-diisoheptadecanoylglycerol C46H83N3O15P2 979 ModelSEED -2 1 0 null 0 -637.98 3.38215 null null null null cpd15684 MNXM8377 CDP-1,2-dianteisoheptadecanoylglycerol CDP-1,2-dianteisoheptadecanoylglycerol C46H83N3O15P2 979 ModelSEED -2 1 0 null 0 -637.98 3.38215 null null null null cpd15685 MNXM8382 CDP-1,2-diisotetradecanoylglycerol CDP-1,2-diisotetradecanoylglycerol C40H71N3O15P2 895 ModelSEED -2 1 0 null 0 -647.7 3.00562 null null null null cpd15686 MNXM8381 CDP-1,2-diisopentadecanoylglycerol CDP-1,2-diisopentadecanoylglycerol C42H75N3O15P2 923 ModelSEED -2 1 0 null 0 -644.46 3.12631 null null null null cpd15687 MNXM8378 CDP-1,2-dianteisopentadecanoylglycerol CDP-1,2-dianteisopentadecanoylglycerol C42H75N3O15P2 923 ModelSEED -2 1 0 null 0 -644.46 3.12631 null null null null cpd15688 MNXM8380 CDP-1,2-diisohexadecanoylglycerol CDP-1,2-diisohexadecanoylglycerol C44H79N3O15P2 951 ModelSEED -2 1 0 null 0 -641.22 3.252 null null null null cpd15689 MNXM11393 Diisoheptadecanoylphosphatidylserine Diisoheptadecanoylphosphatidylserine C40H76NO10P 761 ModelSEED -2 1 0 null 0 -422.26 2.93965 null null null null cpd15690 MNXM11359 Dianteisoheptadecanoylphosphatidylserine Dianteisoheptadecanoylphosphatidylserine C40H76NO10P 761 ModelSEED -2 1 0 null 0 -422.26 2.93965 null null null null cpd15691 MNXM11399 Diisotetradecanoylphosphatidylserine Diisotetradecanoylphosphatidylserine C34H64NO10P 677 ModelSEED -2 1 0 null 0 -431.98 2.47869 null null null null cpd15692 MNXM11397 Diisopentadecanoylphosphatidylserine Diisopentadecanoylphosphatidylserine C36H68NO10P 705 ModelSEED -2 1 0 null 0 -428.74 2.6296 null null null null cpd15693 MNXM11361 Dianteisopentadecanoylphosphatidylserine Dianteisopentadecanoylphosphatidylserine C36H68NO10P 705 ModelSEED -2 1 0 null 0 -428.74 2.6296 null null null null cpd15694 MNXM11395 Diisohexadecanoylphosphatidylserine Diisohexadecanoylphosphatidylserine C38H72NO10P 733 ModelSEED -2 1 0 null 0 -425.5 2.7834 null null null null cpd15695 MNXM7305 Diisoheptadecanoylphosphatidylethanolamine Diisoheptadecanoylphosphatidylethanolamine C39H78NO8P 719 ModelSEED 0 1 0 null 0 -341.61 2.87773 null null null null cpd15696 MNXM7294 Dianteisoheptadecanoylphosphatidylethanolamine Dianteisoheptadecanoylphosphatidylethanolamine C39H78NO8P 719 ModelSEED 0 1 0 null 0 -341.61 2.87773 null null null null cpd15697 MNXM7308 Diisotetradecanoylphosphatidylethanolamine Diisotetradecanoylphosphatidylethanolamine C33H66NO8P 635 ModelSEED 0 1 0 null 0 -351.33 2.40493 null null null null cpd15698 MNXM7307 Diisopentadecanoylphosphatidylethanolamine Diisopentadecanoylphosphatidylethanolamine C35H70NO8P 663 ModelSEED 0 1 0 null 0 -348.09 2.56019 null null null null cpd15699 MNXM7295 Dianteisopentadecanoylphosphatidylethanolamine Dianteisopentadecanoylphosphatidylethanolamine C35H70NO8P 663 ModelSEED 0 1 0 null 0 -348.09 2.56019 null null null null cpd15700 MNXM7306 Diisohexadecanoylphosphatidylethanolamine Diisohexadecanoylphosphatidylethanolamine C37H74NO8P 691 ModelSEED 0 1 0 null 0 -344.85 2.71792 null null null null cpd15701 MNXM7958 1,2-Diisoheptadecanoyl-sn-glycerol 1,2-Diisoheptadecanoyl-sn-glycerol C37H72O5 596 ModelSEED 0 1 0 null 0 -146.1 2.67819 null null null null cpd15702 MNXM7956 1,2-Dianteisoheptadecanoyl-sn-glycerol 1,2-Dianteisoheptadecanoyl-sn-glycerol C37H72O5 596 ModelSEED 0 1 0 null 0 -146.1 2.67819 null null null null cpd15703 MNXM7961 1,2-Diisotetradecanoyl-sn-glycerol 1,2-Diisotetradecanoyl-sn-glycerol C31H60O5 512 ModelSEED 0 1 0 null 0 -155.82 2.20456 null null null null cpd15704 MNXM7960 1,2-Diisopentadecanoyl-sn-glycerol 1,2-Diisopentadecanoyl-sn-glycerol C33H64O5 540 ModelSEED 0 1 0 null 0 -152.58 2.35993 null null null null cpd15705 MNXM7957 1,2-Dianteisopentadecanoyl-sn-glycerol 1,2-Dianteisopentadecanoyl-sn-glycerol C33H64O5 540 ModelSEED 0 1 0 null 0 -152.58 2.35993 null null null null cpd15706 MNXM7959 1,2-Diisohexadecanoyl-sn-glycerol 1,2-Diisohexadecanoyl-sn-glycerol C35H68O5 568 ModelSEED 0 1 0 null 0 -149.34 2.51797 null null null null cpd15707 MNXM9179 Triglucosyl-1,2 dipalmitoylglycerol Triglucosyl-1,2 dipalmitoylglycerol C53H98O20 1054 ModelSEED 0 1 0 null 0 -621.16 5.48489 null null null null cpd15708 MNXM9178 Triglucosyl-1,2 dimyristoylglycerol Triglucosyl-1,2 dimyristoylglycerol C49H90O20 998 ModelSEED 0 1 0 null 0 -627.64 5.30775 null null null null cpd15709 MNXM9180 Triglucosyl-1,2 distearoylglycerol Triglucosyl-1,2 distearoylglycerol C57H106O20 1110 ModelSEED 0 1 0 null 0 -614.68 5.67825 null null null null cpd15710 MNXM9174 Triglucosyl-1,2 diisoheptadecanoylglycerol Triglucosyl-1,2 diisoheptadecanoylglycerol C55H102O20 1082 ModelSEED 0 1 0 null 0 -621.54 5.42468 null null null null cpd15711 MNXM9172 Triglucosyl-1,2 dianteisoheptadecanoylglycerol Triglucosyl-1,2 dianteisoheptadecanoylglycerol C55H102O20 1082 ModelSEED 0 1 0 null 0 -621.54 5.42468 null null null null cpd15712 MNXM9177 Triglucosyl-1,2 diisotetradecanoylglycerol Triglucosyl-1,2 diisotetradecanoylglycerol C49H90O20 998 ModelSEED 0 1 0 null 0 -631.26 5.18044 null null null null cpd15713 MNXM9176 Triglucosyl-1,2 diisopentadecanoylglycerol Triglucosyl-1,2 diisopentadecanoylglycerol C51H94O20 1026 ModelSEED 0 1 0 null 0 -628.02 5.25725 null null null null cpd15714 MNXM9173 Triglucosyl-1,2 dianteisopentadecanoylglycerol Triglucosyl-1,2 dianteisopentadecanoylglycerol C51H94O20 1026 ModelSEED 0 1 0 null 0 -628.02 5.25725 null null null null cpd15715 MNXM9175 Triglucosyl-1,2 diisohexadecanoylglycerol Triglucosyl-1,2 diisohexadecanoylglycerol C53H98O20 1054 ModelSEED 0 1 0 null 0 -624.78 5.33873 null null null null cpd15716 MNXM11392 Diisoheptadecanoylphosphatidylglycerophosphate Diisoheptadecanoylphosphatidylglycerophosphate C40H78O13P2 828 ModelSEED -2 1 0 null 0 -625.78 2.90653 null null null null cpd15717 MNXM11358 Dianteisoheptadecanoylphosphatidylglycerophosphate Dianteisoheptadecanoylphosphatidylglycerophosphate C40H78O13P2 828 ModelSEED -2 1 0 null 0 -625.78 2.90653 null null null null cpd15718 MNXM11398 Diisotetradecanoylphosphatidylglycerophosphate Diisotetradecanoylphosphatidylglycerophosphate C34H66O13P2 744 ModelSEED -2 1 0 null 0 -635.5 2.43932 null null null null cpd15719 MNXM11396 Diisopentadecanoylphosphatidylglycerophosphate Diisopentadecanoylphosphatidylglycerophosphate C36H70O13P2 772 ModelSEED -2 1 0 null 0 -632.26 2.59252 null null null null cpd15720 MNXM11360 Dianteisopentadecanoylphosphatidylglycerophosphate Dianteisopentadecanoylphosphatidylglycerophosphate C36H70O13P2 772 ModelSEED -2 1 0 null 0 -632.26 2.59252 null null null null cpd15721 MNXM11394 Diisohexadecanoylphosphatidylglycerophosphate Diisohexadecanoylphosphatidylglycerophosphate C38H74O13P2 800 ModelSEED -2 1 0 null 0 -629.02 2.7484 null null null null cpd15722 MNXM5129 Diisoheptadecanoylphosphatidylglycerol Diisoheptadecanoylphosphatidylglycerol C40H78O10P 749 ModelSEED -1 1 0 null 0 -413.28 2.91037 null null null null cpd15723 MNXM5124 Dianteisoheptadecanoylphosphatidylglycerol Dianteisoheptadecanoylphosphatidylglycerol C40H78O10P 749 ModelSEED -1 1 0 null 0 -413.28 2.91037 null null null null cpd15724 MNXM5132 Diisotetradecanoylphosphatidylglycerol Diisotetradecanoylphosphatidylglycerol C34H66O10P 665 ModelSEED -1 1 0 null 0 -423 2.44389 null null null null cpd15725 MNXM5131 Diisopentadecanoylphosphatidylglycerol Diisopentadecanoylphosphatidylglycerol C36H70O10P 693 ModelSEED -1 1 0 null 0 -419.76 2.59682 null null null null cpd15726 MNXM5125 Dianteisopentadecanoylphosphatidylglycerol Dianteisopentadecanoylphosphatidylglycerol C36H70O10P 693 ModelSEED -1 1 0 null 0 -419.76 2.59682 null null null null cpd15727 MNXM5130 Diisohexadecanoylphosphatidylglycerol Diisohexadecanoylphosphatidylglycerol C38H74O10P 721 ModelSEED -1 1 0 null 0 -416.52 2.75246 null null null null cpd15728 MNXM6247 Diglucosyl-1,2 dipalmitoylglycerol Diglucosyl-1,2 dipalmitoylglycerol C47H88O15 892 ModelSEED 0 1 0 null 0 -462.68 4.24746 null null null null cpd15729 MNXM6246 Diglucosyl-1,2 dimyristoylglycerol Diglucosyl-1,2 dimyristoylglycerol C43H80O15 836 ModelSEED 0 1 0 null 0 -469.16 4.02378 null null null null cpd15730 MNXM6248 Diglucosyl-1,2 distearoylglycerol Diglucosyl-1,2 distearoylglycerol C51H96O15 948 ModelSEED 0 1 0 null 0 -456.2 4.48751 null null null null cpd15731 MNXM6242 Diglucosyl-1,2 diisoheptadecanoylglycerol Diglucosyl-1,2 diisoheptadecanoylglycerol C49H92O15 920 ModelSEED 0 1 0 null 0 -463.06 4.17311 null null null null cpd15732 MNXM6240 Diglucosyl-1,2 dianteisoheptadecanoylglycerol Diglucosyl-1,2 dianteisoheptadecanoylglycerol C49H92O15 920 ModelSEED 0 1 0 null 0 -463.06 4.17311 null null null null cpd15733 MNXM6245 Diglucosyl-1,2 diisotetradecanoylglycerol Diglucosyl-1,2 diisotetradecanoylglycerol C43H80O15 836 ModelSEED 0 1 0 null 0 -472.78 3.86228 null null null null cpd15734 MNXM6244 Diglucosyl-1,2 diisopentadecanoylglycerol Diglucosyl-1,2 diisopentadecanoylglycerol C45H84O15 864 ModelSEED 0 1 0 null 0 -469.54 3.96082 null null null null cpd15735 MNXM6241 Diglucosyl-1,2 dianteisopentadecanoylglycerol Diglucosyl-1,2 dianteisopentadecanoylglycerol C45H84O15 864 ModelSEED 0 1 0 null 0 -469.54 3.96082 null null null null cpd15736 MNXM6243 Diglucosyl-1,2 diisohexadecanoylglycerol Diglucosyl-1,2 diisohexadecanoylglycerol C47H88O15 892 ModelSEED 0 1 0 null 0 -466.3 4.06456 null null null null cpd15737 MNXM7542 Monoglucosyl-1,2 dipalmitoylglycerol Monoglucosyl-1,2 dipalmitoylglycerol C41H78O10 730 ModelSEED 0 1 0 null 0 -304.2 3.25453 null null null null cpd15738 MNXM7541 Monoglucosyl-1,2 dimyristoylglycerol Monoglucosyl-1,2 dimyristoylglycerol C37H70O10 674 ModelSEED 0 1 0 null 0 -310.68 2.96707 null null null null cpd15739 MNXM7543 Monoglucosyl-1,2 distearoylglycerol Monoglucosyl-1,2 distearoylglycerol C45H86O10 786 ModelSEED 0 1 0 null 0 -297.72 3.55346 null null null null cpd15740 MNXM7537 Monoglucosyl-1,2 diisoheptadecanoylglycerol Monoglucosyl-1,2 diisoheptadecanoylglycerol C43H82O10 758 ModelSEED 0 1 0 null 0 -304.58 3.16176 null null null null cpd15741 MNXM7535 Monoglucosyl-1,2 dianteisoheptadecanoylglycerol Monoglucosyl-1,2 dianteisoheptadecanoylglycerol C43H82O10 758 ModelSEED 0 1 0 null 0 -304.58 3.16176 null null null null cpd15742 MNXM7540 Monoglucosyl-1,2 diisotetradecanoylglycerol Monoglucosyl-1,2 diisotetradecanoylglycerol C37H70O10 674 ModelSEED 0 1 0 null 0 -314.3 2.75528 null null null null cpd15743 MNXM7539 Monoglucosyl-1,2 diisopentadecanoylglycerol Monoglucosyl-1,2 diisopentadecanoylglycerol C39H74O10 702 ModelSEED 0 1 0 null 0 -311.06 2.88645 null null null null cpd15744 MNXM7536 Monoglucosyl-1,2 dianteisopentadecanoylglycerol Monoglucosyl-1,2 dianteisopentadecanoylglycerol C39H74O10 702 ModelSEED 0 1 0 null 0 -311.06 2.88645 null null null null cpd15745 MNXM7538 Monoglucosyl-1,2 diisohexadecanoylglycerol Monoglucosyl-1,2 diisohexadecanoylglycerol C41H78O10 730 ModelSEED 0 1 0 null 0 -307.82 3.02214 null null null null cpd15746 MNXM5882 Palmitoyllipoteichoic acid (n=24), linked, unsubstituted Palmitoyllipoteichoic acid (n=24), linked, unsubstituted C119H232O135P24 4564 ModelSEED -24 1 0 null 0 -6875 14.1093 null null null null cpd15747 MNXM5827 Myristoyllipoteichoic acid (n=24), linked, unsubstituted Myristoyllipoteichoic acid (n=24), linked, unsubstituted C115H224O135P24 4508 ModelSEED -24 1 0 null 0 -6881.48 13.9378 null null null null cpd15748 MNXM5933 Stearoyllipoteichoic acid (n=24), linked, unsubstituted Stearoyllipoteichoic acid (n=24), linked, unsubstituted C123H240O135P24 4620 ModelSEED -24 1 0 null 0 -6868.52 14.2874 null null null null cpd15749 MNXM5792 Isoheptadecanoyllipoteichoic acid (n=24), linked, unsubstituted Isoheptadecanoyllipoteichoic acid (n=24), linked, unsubstituted C121H236O135P24 4592 ModelSEED -24 1 0 null 0 -6875.38 14.1143 null null null null cpd15750 MNXM5622 Anteisoheptadecanoyllipoteichoic acid (n=24), linked, unsubstituted Anteisoheptadecanoyllipoteichoic acid (n=24), linked, unsubstituted C121H236O135P24 4592 ModelSEED -24 1 0 null 0 -6875.38 14.1143 null null null null cpd15751 MNXM5797 Isotetradecanoyllipoteichoic acid (n=24), linked, unsubstituted Isotetradecanoyllipoteichoic acid (n=24), linked, unsubstituted C115H224O135P24 4508 ModelSEED -24 1 0 null 0 -6885.1 13.8663 null null null null cpd15752 MNXM5794 Isopentadecanoyllipoteichoic acid (n=24), linked, unsubstituted Isopentadecanoyllipoteichoic acid (n=24), linked, unsubstituted C117H228O135P24 4536 ModelSEED -24 1 0 null 0 -6881.86 13.9473 null null null null cpd15753 MNXM5623 Anteisopentadecanoyllipoteichoic acid (n=24), linked, unsubstituted Anteisopentadecanoyllipoteichoic acid (n=24), linked, unsubstituted C117H228O135P24 4536 ModelSEED -24 1 0 null 0 -6881.86 13.9473 null null null null cpd15754 MNXM5793 Isohexadecanoyllipoteichoic acid (n=24), linked, unsubstituted Isohexadecanoyllipoteichoic acid (n=24), linked, unsubstituted C119H232O135P24 4564 ModelSEED -24 1 0 null 0 -6878.62 14.0299 null null null null cpd15755 MNXM8988 Palmitoyllipoteichoic acid (n=24), linked, glucose substituted Palmitoyllipoteichoic acid (n=24), linked, glucose substituted C263H472O255P24 8452 ModelSEED -24 1 0 null 0 -10678.5 42.7634 null null null null cpd15756 MNXM8893 Myristoyllipoteichoic acid (n=24), linked, glucose substituted Myristoyllipoteichoic acid (n=24), linked, glucose substituted C259H464O255P24 8396 ModelSEED -24 1 0 null 0 -10685 42.6898 null null null null cpd15757 MNXM9121 Stearoyllipoteichoic acid (n=24), linked, glucose substituted Stearoyllipoteichoic acid (n=24), linked, glucose substituted C267H480O255P24 8508 ModelSEED -24 1 0 null 0 -10672 42.8398 null null null null cpd15758 MNXM8760 Isoheptadecanoyllipoteichoic acid (n=24), linked, glucose substituted Isoheptadecanoyllipoteichoic acid (n=24), linked, glucose substituted C265H476O255P24 8480 ModelSEED -24 1 0 null 0 -10678.9 42.7564 null null null null cpd15759 MNXM8307 Anteisoheptadecanoyllipoteichoic acid (n=24), linked, glucose substituted Anteisoheptadecanoyllipoteichoic acid (n=24), linked, glucose substituted C265H476O255P24 8480 ModelSEED -24 1 0 null 0 -10678.9 42.7564 null null null null cpd15760 MNXM8776 Isotetradecanoyllipoteichoic acid (n=24), linked, glucose substituted Isotetradecanoyllipoteichoic acid (n=24), linked, glucose substituted C259H464O255P24 8396 ModelSEED -24 1 0 null 0 -10688.6 42.6492 null null null null cpd15761 MNXM8771 Isopentadecanoyllipoteichoic acid (n=24), linked, glucose substituted Isopentadecanoyllipoteichoic acid (n=24), linked, glucose substituted C261H468O255P24 8424 ModelSEED -24 1 0 null 0 -10685.4 42.6843 null null null null cpd15762 MNXM8311 Anteisopentadecanoyllipoteichoic acid (n=24), linked, glucose substituted Anteisopentadecanoyllipoteichoic acid (n=24), linked, glucose substituted C261H468O255P24 8424 ModelSEED -24 1 0 null 0 -10685.4 42.6843 null null null null cpd15763 MNXM8764 Isohexadecanoyllipoteichoic acid (n=24), linked, glucose substituted Isohexadecanoyllipoteichoic acid (n=24), linked, glucose substituted C263H472O255P24 8452 ModelSEED -24 1 0 null 0 -10682.1 42.72 null null null null cpd15764 MNXM8989 Palmitoyllipoteichoic acid (n=24), linked, N-acetyl-D-glucosamine Palmitoyllipoteichoic acid (n=24), linked, N-acetyl-D-glucosamine C311H544N24O255P24 9436 ModelSEED -24 1 0 null 0 -10542.9 44.8167 null null null null cpd15765 MNXM8894 Myristoyllipoteichoic acid (n=24), linked, N-acetyl-D-glucosamine Myristoyllipoteichoic acid (n=24), linked, N-acetyl-D-glucosamine C307H536N24O255P24 9380 ModelSEED -24 1 0 null 0 -10549.4 44.7465 null null null null cpd15766 MNXM9122 Stearoyllipoteichoic acid (n=24), linked, N-acetyl-D-glucosamine Stearoyllipoteichoic acid (n=24), linked, N-acetyl-D-glucosamine C315H552N24O255P24 9492 ModelSEED -24 1 0 null 0 -10536.4 44.8896 null null null null cpd15767 MNXM8761 Isoheptadecanoyllipoteichoic acid (n=24), linked, N-acetyl-D-glucosamine Isoheptadecanoyllipoteichoic acid (n=24), linked, N-acetyl-D-glucosamine C313H548N24O255P24 9464 ModelSEED -24 1 0 null 0 -10543.3 44.8228 null null null null cpd15768 MNXM8308 Anteisoheptadecanoyllipoteichoic acid (n=24), linked, N-acetyl-D-glucosamine Anteisoheptadecanoyllipoteichoic acid (n=24), linked, N-acetyl-D-glucosamine C313H548N24O255P24 9464 ModelSEED -24 1 0 null 0 -10543.3 44.8228 null null null null cpd15769 MNXM8777 Isotetradecanoyllipoteichoic acid (n=24), linked, N-acetyl-D-glucosamine Isotetradecanoyllipoteichoic acid (n=24), linked, N-acetyl-D-glucosamine C307H536N24O255P24 9380 ModelSEED -24 1 0 null 0 -10553 44.7205 null null null null cpd15770 MNXM8772 Isopentadecanoyllipoteichoic acid (n=24), linked, N-acetyl-D-glucosamine Isopentadecanoyllipoteichoic acid (n=24), linked, N-acetyl-D-glucosamine C309H540N24O255P24 9408 ModelSEED -24 1 0 null 0 -10549.8 44.7539 null null null null cpd15771 MNXM8312 Anteisopentadecanoyllipoteichoic acid (n=24), linked, N-acetyl-D-glucosamine Anteisopentadecanoyllipoteichoic acid (n=24), linked, N-acetyl-D-glucosamine C309H540N24O255P24 9408 ModelSEED -24 1 0 null 0 -10549.8 44.7539 null null null null cpd15772 MNXM8765 Isohexadecanoyllipoteichoic acid (n=24), linked, N-acetyl-D-glucosamine Isohexadecanoyllipoteichoic acid (n=24), linked, N-acetyl-D-glucosamine C311H544N24O255P24 9436 ModelSEED -24 1 0 null 0 -10546.5 44.788 null null null null cpd15773 MNXM8987 Palmitoyllipoteichoic acid (n=24), linked, D-alanine substituted Palmitoyllipoteichoic acid (n=24), linked, D-alanine substituted C191H352N24O159P24 6268 ModelSEED -24 1 0 null 0 -7602.92 20.4189 null null null null cpd15774 MNXM8892 Myristoyllipoteichoic acid (n=24), linked, D-alanine substituted Myristoyllipoteichoic acid (n=24), linked, D-alanine substituted C187H342N24O159P24 6210 ModelSEED -26 1 0 null 0 -7592 20.3772 null null null null cpd15775 MNXM9120 Stearoyllipoteichoic acid (n=24), linked, D-alanine substituted Stearoyllipoteichoic acid (n=24), linked, D-alanine substituted C195H360N24O159P24 6324 ModelSEED -24 1 0 null 0 -7596.44 20.5423 null null null null cpd15776 MNXM8759 Isoheptadecanoyllipoteichoic acid (n=24), linked, D-alanine substituted Isoheptadecanoyllipoteichoic acid (n=24), linked, D-alanine substituted C193H356N24O159P24 6296 ModelSEED -24 1 0 null 0 -7603.3 20.5051 null null null null cpd15777 MNXM8306 Anteisoheptadecanoyllipoteichoic acid (n=24), linked, D-alanine substituted Anteisoheptadecanoyllipoteichoic acid (n=24), linked, D-alanine substituted C193H356N24O159P24 6296 ModelSEED -24 1 0 null 0 -7603.3 20.5051 null null null null cpd15778 MNXM8775 Isotetradecanoyllipoteichoic acid (n=24), linked, D-alanine substituted Isotetradecanoyllipoteichoic acid (n=24), linked, D-alanine substituted C187H344N24O159P24 6212 ModelSEED -24 1 0 null 0 -7613.02 20.3352 null null null null cpd15779 MNXM8770 Isopentadecanoyllipoteichoic acid (n=24), linked, D-alanine substituted Isopentadecanoyllipoteichoic acid (n=24), linked, D-alanine substituted C189H348N24O159P24 6240 ModelSEED -24 1 0 null 0 -7609.78 20.3905 null null null null cpd15780 MNXM8310 Anteisopentadecanoyllipoteichoic acid (n=24), linked, D-alanine substituted Anteisopentadecanoyllipoteichoic acid (n=24), linked, D-alanine substituted C189H349N24O159P24 6241 ModelSEED -23 1 0 null 0 -7618.07 20.2648 null null null null cpd15781 MNXM8763 Isohexadecanoyllipoteichoic acid (n=24), linked, D-alanine substituted Isohexadecanoyllipoteichoic acid (n=24), linked, D-alanine substituted C191H352N24O159P24 6268 ModelSEED -24 1 0 null 0 -7606.54 20.4471 null null null null cpd15782 MNXM8990 Palmitoyllysylphophatidylglycerol Palmitoyllysylphophatidylglycerol C44H88N2O11P 851 ModelSEED 1 1 0 null 0 -447.64 3.49471 null null null null cpd15783 MNXM8895 Myristoyllysylphophatidylglycerol Myristoyllysylphophatidylglycerol C40H80N2O11P 795 ModelSEED 1 1 0 null 0 -454.12 3.1806 null null null null cpd15784 MNXM9123 Stearoyllysylphophatidylglycerol Stearoyllysylphophatidylglycerol C48H96N2O11P 907 ModelSEED 1 1 0 null 0 -441.16 3.8153 null null null null cpd15785 MNXM8762 Isoheptadecanoyllysylphophatidylglycerol Isoheptadecanoyllysylphophatidylglycerol C46H92N2O11P 879 ModelSEED 1 1 0 null 0 -448.02 3.41334 null null null null cpd15786 MNXM8309 Anteisoheptadecanoyllysylphophatidylglycerol Anteisoheptadecanoyllysylphophatidylglycerol C46H92N2O11P 879 ModelSEED 1 1 0 null 0 -448.02 3.41334 null null null null cpd15787 MNXM8778 Isotetradecanoyllysylphophatidylglycerol Isotetradecanoyllysylphophatidylglycerol C40H80N2O11P 795 ModelSEED 1 1 0 null 0 -457.74 2.96364 null null null null cpd15788 MNXM8773 Isopentadecanoyllysylphophatidylglycerol Isopentadecanoyllysylphophatidylglycerol C42H84N2O11P 823 ModelSEED 1 1 0 null 0 -454.5 3.11085 null null null null cpd15789 MNXM8313 Anteisopentadecanoyllysylphophatidylglycerol Anteisopentadecanoyllysylphophatidylglycerol C42H84N2O11P 823 ModelSEED 1 1 0 null 0 -454.5 3.11085 null null null null cpd15790 MNXM8766 Isohexadecanoyllysylphophatidylglycerol Isohexadecanoyllysylphophatidylglycerol C44H88N2O11P 851 ModelSEED 1 1 0 null 0 -451.26 3.26088 null null null null cpd15791 MNXM6370 Palmitoylcardiolipin (B. subtilis) Palmitoylcardiolipin (B. subtilis) C73H140O17P2 1350 ModelSEED -2 1 0 null 0 -709.62 5.80225 null null null null cpd15792 MNXM6335 Myristoylcardiolipin (B. subtilis) Myristoylcardiolipin (B. subtilis) C65H124O17P2 1238 ModelSEED -2 1 0 null 0 -722.58 5.14901 null null null null cpd15793 MNXM6440 Stearoylcardiolipin (B. subtilis) Stearoylcardiolipin (B. subtilis) C81H156O17P2 1462 ModelSEED -2 1 0 null 0 -696.66 6.46581 null null null null cpd15794 MNXM6297 Isoheptadecanoylcardiolipin (B. subtilis) Isoheptadecanoylcardiolipin (B. subtilis) C77H148O17P2 1406 ModelSEED -2 1 0 null 0 -710.38 5.61004 null null null null cpd15795 MNXM6175 Anteisoheptadecanoylcardiolipin (B. subtilis) Anteisoheptadecanoylcardiolipin (B. subtilis) C77H148O17P2 1406 ModelSEED -2 1 0 null 0 -710.38 5.61004 null null null null cpd15796 MNXM18772 Isotetradecanoylcardiolipin (B. subtilis) Isotetradecanoylcardiolipin (B. subtilis) C65H124O17P2 1238 ModelSEED -2 1 0 null 0 -729.82 4.6746 null null null null cpd15797 MNXM6301 Isopentadecanoylcardiolipin (B. subtilis) Isopentadecanoylcardiolipin (B. subtilis) C69H132O17P2 1294 ModelSEED -2 1 0 null 0 -723.34 4.98118 null null null null cpd15798 MNXM6176 Anteisopentadecanoylcardiolipin (B. subtilis) Anteisopentadecanoylcardiolipin (B. subtilis) C69H132O17P2 1294 ModelSEED -2 1 0 null 0 -723.34 4.98118 null null null null cpd15799 MNXM6298 Isohexadecanoylcardiolipin (B. subtilis) Isohexadecanoylcardiolipin (B. subtilis) C73H140O17P2 1350 ModelSEED -2 1 0 null 0 -716.86 5.2933 null null null null cpd15800 MNXM12118 Lipid composition of B. subtilis Lipid composition of B. subtilis null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd15801 MNXM8755 fa11coa Iso-C17:0 CoA C38H65N7O17P3S 1016 ModelSEED -3 1 0 null 0 -761.53 3.95147 null null null null cpd15802 MNXM8305 fa12coa Anteiso-C17:0 CoA C38H65N7O17P3S 1016 ModelSEED -3 1 0 null 0 -763.34 3.8924 null null null null cpd15803 MNXM8749 fa1coa Iso-C14:0 CoA C35H59N7O17P3S 974 ModelSEED -3 1 0 null 0 -766.39 3.83564 null null null null cpd15804 MNXM8751 fa3coa Iso-C15:0 CoA C36H61N7O17P3S 988 ModelSEED -3 1 0 null 0 -764.77 3.87265 null null null null cpd15805 MNXM8304 fa4coa Anteiso-C15:0 CoA C36H61N7O17P3S 988 ModelSEED -3 1 0 null 0 -766.58 3.82044 null null null null cpd15806 MNXM8753 fa6coa Iso-C16:0 CoA C37H63N7O17P3S 1002 ModelSEED -3 1 0 null 0 -763.15 3.91127 null null null null cpd15807 MNXM722877 25dthpp 2,5-diamino-6-ribitylamino-4(3H)-pyrimidinone 5'-phosphate C9H16N5O8P 353 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)CNc1nc(N)[nH]c(=O)c1N ACIVVGBVOVHFPQ-RPDRRWSUSA-M InChI=1S/C9H18N5O8P/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-22-23(19,20)21/h3-4,6,15-17H,1-2,10H2,(H2,19,20,21)(H4,11,12,13,14,18)/p-1/t3-,4+,6-/m0/s1 cpd15808 MNXM114285 2ood 2-oxooctanedioic acid C8H10O5 186 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null 2ood cpd15809 MNXM2888 2plac-L 2-phospho-L-lactate C3H4O6P 167 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null CSZRNWHGZPKNKY-REOHCLBHSA-K 45013;59433;59906 InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-3/t2-/m0/s1 C19156 2plac__L S-PHOSPHOLACTATE cpd15810 MNXM5452 2tcc 2-(sulfomethyl)thiazolidine-4-carboxylic acid C5H8NO5S2 226 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]1CS[CH](N1)CS(=O)(=O)[O-] HYGZRLVEUKTESI-WUCPZUCCSA-M 73964 InChI=1S/C5H9NO5S2/c7-5(8)3-1-12-4(6-3)2-13(9,10)11/h3-4,6H,1-2H2,(H,7,8)(H,9,10,11)/p-1/t3-,4?/m0/s1 2tcc CPD-418 cpd15811 MNXM91139 3hcdgggp CDP-2-O-(3'-hydroxy)geranyl-3-O-geranyl-sn-glycerol C52H85N3O14P2 1037 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null 3hcdgggp cpd15812 MNXM91919 3hdgggp 2-O-(3'-hydroxy)geranyl-3-O-geranyl-sn-glycerol C43H73O7P 732 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null 3hdgggp cpd15813 MNXM91920 3hdgggps 2-O-(3'-hydroxy)geranyl-3-O-geranyl-sn-glyceroserine C46H79NO9P 820 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 3hdgggps cpd15814 MNXM91917 3hdggpg 2-O-(3'-hydroxy)geranyl-3-O-geranyl-sn-glycerol-1-phospho-3'-sn-glycerol C46H80O9P 807 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 3hdggpg cpd15815 MNXM91918 3hdggpgp 2-O-(3'-hydroxy)geranyl-3-O-geranyl-sn-glycerol-1-phospho-3'-sn-glycerol phosphate C46H79O12P2 885 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null 3hdggpgp cpd15816 MNXM6751 3hdggpi 2-O-(3'hydroxy)geranyl-3-O-geranyl-sn-glycero-1-phospho-myo-inositol C49H84O12P 895 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 3hdggpi cpd15817 MNXM6748 3hdpgpe 2-O-(3'-hydroxy)phytanyl-3-O-phytanyl-sn-glycero-l-phosphoethanolamine C45H94NO7P 791 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3hdpgpe cpd15818 MNXM91389 3hdpgpg 2-O-(3'-hydroxy)phytanyl-3-O-phytanyl-sn-glycerol-1-phospho-3'-sn-glycerol C46H94O9P 821 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 3hdpgpg cpd15819 MNXM6750 3hdpgpi 2-O-(3'-hydroxyl)phytanyl-3-O-phytanyl-sn-glycero-1-phospho-myo-inositol C49H98O12P 909 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 3hdpgpi CPD-19667 cpd15820 MNXM91071 3hdpgps 2-O-(3'-hydroxy)phytanyl-3-O-phytanyl-sn-glycero-l-phosphoserine C46H93NO9P 834 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 3hdpgps cpd15821 MNXM6807 3hfrdp 3-hydroxy-farnesyl diphosphate C15H27O8P2 397 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null 3hfrdp cpd15822 MNXM6809 3hggdp 3-hydroxy-geranylgeranyl diphosphate C20H35O8P2 465 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null 3hggdp cpd15823 MNXM6808 3hgrdp 3-hydroxy-geranyl diphsophate C10H19O8P2 329 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null 3hgrdp cpd15824 MNXM6894 4kfbp 4-ketofructose 1,6-bisphosphate C6H8O12P2 334 ModelSEED -4 1 0 null 0 10000000 10000000 null null null null 4kfbp cpd15825 MNXM6924 5hbzid 5-hydroxybenzimidazole C7H6N2O 134 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C1(\NC2(/C=C\C(\O)=C/C(/N=1)=2)) KRKSOBREFNTJJY-UHFFFAOYSA-N 137404 InChI=1S/C7H6N2O/c10-5-1-2-6-7(3-5)9-4-8-6/h1-4,10H,(H,8,9) C21764 5hbzid CPD-18497 cpd15826 MNXM7577 5pr5hbz N1-(5-Phospho-alpha-D-ribosyl)-5-hydroxybenzimidazole C12H13N2O8P 344 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C(OP([O-])(=O)[O-])[C@@H]3([C@H]([C@@H](O)[C@@H](N1(\C=N/C2(\C=C(\C=C/C\1=2)\O)))O3)O) GQAJLLSELVPXGK-KKOKHZNYSA-L InChI=1S/C12H15N2O8P/c15-6-1-2-8-7(3-6)13-5-14(8)12-11(17)10(16)9(22-12)4-21-23(18,19)20/h1-3,5,9-12,15-17H,4H2,(H2,18,19,20)/p-2/t9-,10-,11-,12+/m1/s1 5pr5hbz CPD-20830 cpd15827 MNXM5029 7mhp 7-mercaptoheptanoic acid C7H13O2S 161 ModelSEED -1 1 0 null 0 -74.124 0.833268 null null null SCCCCCCC(=O)[O-] AZJTUYPIWZAMTM-UHFFFAOYSA-M 80591 InChI=1S/C7H14O2S/c8-7(9)5-3-1-2-4-6-10/h10H,1-6H2,(H,8,9)/p-1 C16593 7mhp CPD-349 cpd15828 MNXM3883 7mht 7-mercaptoheptanoylthreonine C11H20NO4S 262 ModelSEED -1 1 0 null 0 -141.314 1.11106 null null null SCCCCCCC(=O)N[C@H](C(=O)[O-])[C@H](O)C MZUIODFZFFPDDR-SCZZXKLOSA-M 80592 InChI=1S/C11H21NO4S/c1-8(13)10(11(15)16)12-9(14)6-4-2-3-5-7-17/h8,10,13,17H,2-7H2,1H3,(H,12,14)(H,15,16)/p-1/t8-,10+/m1/s1 C16594 7mht CPD-359 cpd15829 MNXM4423 7ohp 7-oxoheptanoic acid C7H11O3 143 ModelSEED -1 1 0 null 0 -105.4 0.481599 null null null O=CCCCCCC(=O)[O-] OOFMTFUTWFAVGC-UHFFFAOYSA-M 80588 InChI=1S/C7H12O3/c8-6-4-2-1-3-5-7(9)10/h6H,1-5H2,(H,9,10)/p-1 C16590 7ohp CPD-338 cpd15830 MNXM114345 Brfap 4-(B-D-ribofuranosyl)aminobenzene 5'-phosphate C11H14NO7P 303 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null Brfap cpd15831 MNXM4571 Rh2cit (R)-(homo)2citrate C8H9O7 217 ModelSEED -3 1 0 null 0 -277.2 0.58216 null null null [O-]C(=O)CCC[C@](C(=O)[O-])(CC(=O)[O-])O LOUWLTSPEXZLSA-MRVPVSSYSA-K 72694;72697 InChI=1S/C8H12O7/c9-5(10)2-1-3-8(15,7(13)14)4-6(11)12/h15H,1-4H2,(H,9,10)(H,11,12)(H,13,14)/p-3/t8-/m1/s1 C16583 Rh2cit CPD-152 cpd15832 MNXM4856 Rh3cit (R)-(homo)3citrate C9H11O7 231 ModelSEED -3 1 0 null 0 -275.58 0.638976 null null null [O-]C(=O)CCCC[C@](C(=O)[O-])(CC(=O)[O-])O YNPKOQYWJZNZGP-SECBINFHSA-K 72698;72699 InChI=1S/C9H14O7/c10-6(11)3-1-2-4-9(16,8(14)15)5-7(12)13/h16H,1-5H2,(H,10,11)(H,12,13)(H,14,15)/p-3/t9-/m1/s1 C16598 Rh3cit CPD-301 cpd15833 MNXM147632 Shcit S-homocitrate C7H7O7 203 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@](C(=O)[O-])(CC(=O)[O-])O XKJVEVRQMLKSMO-ZETCQYMHSA-K InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3/t7-/m0/s1 Shcit CPD-150 cpd15834 MNXM5602 adocblhbi Adenosylcobalamin-HBI C70H96CoN18O18P 1566 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null adocblhbi cpd15835 MNXM7560 agdpgpi N-Acetyl-D-glucosaminyl archaetidylinositol C57H111NO16P 1096 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null agdpgpi cpd15836 MNXM114412 carn L-Carnosine C9H14N4O3 226 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null carn cpd15837 MNXM7191 cbl1hbi Cob(I)alamin-HBI C60H84CoN13O15P 1316 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cbl1hbi cpd15838 MNXM90612 cdgggp CDP-2,3-digeranylgeranyl-sn-glycerol C52H83N3O13P2 1019 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null cdgggp cpd15839 MNXM1996 ddhrb 7,8-didemethyl-8-hydroxy-5-deazariboflavin C16H17N3O7 363 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@H](Cn1c2cc(O)ccc2cc2c1nc(O)nc2=O)O)O)O YUTUUCYDXGWRNU-XQQFMLRXSA-M 43034;37430;43031;49604;59904 InChI=1S/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20,22-24H,5-6H2,(H2,17,18,21,25,26)/p-1/t11-,12+,13-/m0/s1 C19154 ddhrb CPD-7602 cpd15840 MNXM91176 dgggp digeranylgeranylglyceryl phosphate C43H71O6P 714 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null dgggp cpd15841 MNXM91060 dgggps 2,3-di-O-geranylgeranyl-sn-glyceroserine C46H77NO8P 802 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null dgggps cpd15842 MNXM91856 dggpg 2,3-di-O-geranyl-sn-glycerol-1-phospho-3'-sn-glycerol C46H78O8P 789 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null dggpg cpd15843 MNXM6671 dggpgp 2,3-di-O-geranyl-sn-glycerol-1-phospho-3'-sn-glycerol phosphate C46H77O11P2 867 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null dggpgp cpd15844 MNXM6669 dggpi 2,3-di-O-geranyl-sn-glycero-1-phospho-myo-inositol C49H82O11P 877 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null dggpi cpd15845 MNXM6963 dhadr 7,8-dihydropterin-6-ylmethyl-1-(4-aminophenyl)-1-deoxy-D-ribitol C18H24N6O5 404 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dhadr cpd15846 MNXM6960 dhadrdpr 7,8-dihydropterin-6-ylmethyl-1-(4-aminophenyl)-1-deoxy-5-[1-A-D-ribofuranosyl 5'-diphosphate]-D-ribitol C23H31N6O15P2 693 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null dhadrdpr cpd15847 MNXM6964 dhadrp 7,8-dihydropterin-6-ylmethyl-1-(4-aminophenyl)-1-deoxy-D-ribitol 5'-phosphate C18H23N6O8P 482 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null dhadrp cpd15848 MNXM6961 dhadrpr 7,8-dihydropterin-6-ylmethyl-1-(4-aminophenyl)-1-deoxy-5-[1-A-D-ribofuranosyl 5'-phosphate]-D-ribitol C23H31N6O12P 614 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null dhadrpr cpd15849 MNXM6962 dhadrtpr 7,8-dihydropterin-6-ylmethyl-1-(4-aminophenyl)-1-deoxy-5-[1-A-D-ribofuranosyl 5'-triphosphate]-D-ribitol C23H31N6O18P3 772 ModelSEED -4 1 0 null 0 10000000 10000000 null null null null dhadrtpr cpd15850 MNXM114350 dhp23cp 7,8-dihydronepterin 2' :3'-cyclicphosphate C9H11N5O6P 316 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null dhp23cp cpd15851 MNXM91113 dhrfap 7,8-dihydropterin-6-ylmethyl-4-(B-D-ribofuranosyl) aminobenzene 5'-phosphate C18H21N6O8P 480 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null dhrfap cpd15852 MNXM6863 dkdofp 4,5-diketo-6-deoxyfructose 1-phosphate C6H7O8P 238 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null dkdofp cpd15853 MNXM1974 dkfp 6-deoxy-5-ketofructose 1-phosphate C6H9O8P 240 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C([C@H]([C@@H](C(=O)C)O)O)COP(=O)([O-])[O-] XBUYIELOLLPBOC-PHDIDXHHSA-L 51284;58861 InChI=1S/C6H11O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h5-6,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t5-,6-/m1/s1 C16848 dkfp CPD-10791 cpd15854 MNXM6948 dkmp 6-deoxy-5-ketomannitol 1-phosphate C6H11O8P 242 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null dkmp cpd15855 MNXM7299 dmh2mpt didemethylated 7,8-dihydromethanopterin C28H36N6O16P 743 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null dmh2mpt cpd15856 MNXM6780 dohau 3,7-dideoxy-D-threo-hepto-2-amino-6-ulosonate C7H13NO5 191 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dohau cpd15857 MNXM6779 dohdu 3,7-dideoxy-D-threo-hepto-2,6-diulosonate C7H9O6 189 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null dohdu cpd15858 MNXM6673 dpgpe 2,3-O-phytanyl-sn-glycero-1-phosphoethanolamine C45H94NO6P 775 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dpgpe CPD-15258 cpd15859 MNXM91373 dpgpg 2,3-di-O-phytanyl-sn-glycerol-1-phospho-3'-sn-glycerol C46H94O8P 805 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null dpgpg CPD-17766 cpd15860 MNXM5438 dpgpi 2,3-O-phytanyl-sn-glycero-1-phospho-myo-inositol C49H98O11P 893 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null dpgpi cpd15861 MNXM146249 dpgps 2,3-O-phytanyl-sn-glycero-1-phosphoserine C46H93NO8P 818 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null REWAKYJADCBFMU-BMCGWPBGSA-M 74853;75075 InChI=1S/C46H94NO8P/c1-36(2)17-11-19-38(5)21-13-23-40(7)25-15-27-42(9)29-31-52-33-44(34-54-56(50,51)55-35-45(47)46(48)49)53-32-30-43(10)28-16-26-41(8)24-14-22-39(6)20-12-18-37(3)4/h36-45H,11-35,47H2,1-10H3,(H,48,49)(H,50,51)/p-1/t38-,39-,40-,41-,42-,43-,44+,45+/m1/s1 dpgps CPD-15257 cpd15862 MNXM47486 f390a coenzyme F390 (adenosine) C39H43N10O24P2 1097 ModelSEED -5 1 0 null 0 10000000 10000000 null null null null ZFXANEJZHDIWDP-CSDPJWOXSA-H 62784 InChI=1S/C39H48N10O24P2/c1-15(34(58)45-20(38(62)63)4-6-25(52)44-19(37(60)61)5-7-26(53)54)72-74(65,66)69-11-23(51)28(55)22(50)10-48-21-9-17(3-2-16(21)8-18-32(48)46-39(64)47-35(18)59)73-75(67,68)70-12-24-29(56)30(57)36(71-24)49-14-43-27-31(40)41-13-42-33(27)49/h2-3,8-9,13-15,19-20,22-24,28-30,36,50-51,55-57H,4-7,10-12H2,1H3,(H10,40,41,42,44,45,47,52,53,54,58,59,60,61,62,63,64,65,66,67,68)/p-6/t15-,19-,20-,22-,23+,24+,28-,29+,30+,36+/m0/s1 f390a CPD-10017 cpd15863 MNXM47487 f390g coenzyme F390 (guanosine) C39H43N10O25P2 1113 ModelSEED -5 1 0 null 0 10000000 10000000 null null null null AGIBFKDQHBKZJS-BANWBAIDSA-H 62786 InChI=1S/C39H48N10O25P2/c1-14(32(58)43-19(37(63)64)4-6-24(52)42-18(36(61)62)5-7-25(53)54)73-75(66,67)70-11-22(51)27(55)21(50)10-48-20-9-16(3-2-15(20)8-17-30(48)45-39(65)47-33(17)59)74-76(68,69)71-12-23-28(56)29(57)35(72-23)49-13-41-26-31(49)44-38(40)46-34(26)60/h2-3,8-9,13-14,18-19,21-23,27-29,35,50-51,55-57H,4-7,10-12H2,1H3,(H11,40,42,43,44,46,47,52,53,54,58,59,60,61,62,63,64,65,66,67,68,69)/p-6/t14-,18-,19-,21-,22+,23+,27-,28+,29+,35+/m0/s1 f390g CPD-19661 cpd15864 MNXM2374 f420-0 coenzyme ferredoxin 420-0 C19H20N3O12P 513 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null OLEQJMXJEZZMHZ-GQPBWUKJSA-K 59531;59532;59907 InChI=1S/C19H22N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,8,13-15,24-26H,6-7H2,1H3,(H4,20,21,23,27,28,29,30,31,32)/p-3/t8-,13-,14+,15-/m0/s1 C19153 f420_0 CPD-10333 cpd15865 MNXM2110 f420-1 coenzyme ferredoxin 420-1 C24H26N4O15P 641 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null VXLZCIMPZIERNZ-LADHFWMSSA-J 59536;59543;59920 InChI=1S/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,30-31,34H,4-5,8-9H2,1H3,(H6,25,26,27,29,32,33,35,36,37,38,39,40,41)/p-4/t10-,14-,16-,17+,19-/m0/s1 C19152 f420_1 CPD-7607 cpd15866 MNXM372 f420-2 coenzyme ferredoxin 420-2 (oxidized) C29H32N5O18P 769 ModelSEED -4 1 0 null 0 10000000 10000000 null null null null BEUZRXRCQLIWPE-NALJQGANSA-I 16848;14008;14010;23351;3807;57922;59541 InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,36-37,41H,4-7,10-11H2,1H3,(H8,30,31,32,33,35,38,39,40,42,43,44,45,46,47,48,49,50)/p-5/t12-,16-,17-,19-,20+,23-/m0/s1 C00876 f420_2 OX-COENZYME-F420 cpd15867 MNXM89983 f420-2h2 coenzyme ferredoxin 420-2 (reduced) C29H34N5O18P 771 ModelSEED -4 1 0 null 0 10000000 10000000 null null null null f420_2h2 cpd15868 MNXM5686 f420-3 coenzyme ferredoxin 420-3 C34H38N6O21P 897 ModelSEED -5 1 0 null 0 10000000 10000000 null null null null f420_3 cpd15869 MNXM5687 f420-4 coenzyme ferredoxin 420-4 C39H44N7O24P 1025 ModelSEED -6 1 0 null 0 10000000 10000000 null null null null f420_4 cpd15870 MNXM5688 f420-5 coenzyme ferredoxin 420-5 C44H50N8O27P 1153 ModelSEED -7 1 0 null 0 10000000 10000000 null null null null f420_5 cpd15871 MNXM5689 f420-6 coenzyme ferredoxin 420-6 C49H56N9O30P 1281 ModelSEED -8 1 0 null 0 10000000 10000000 null null null null f420_6 cpd15872 MNXM7197 f420-7 coenzyme ferredoxin 420-7 C54H62N10O33P 1409 ModelSEED -9 1 0 null 0 10000000 10000000 null null null null f420_7 cpd15873 MNXM7194 f430p1 coenzyme F390 precursor 1 C42H42N6NiO14 913 ModelSEED -6 1 0 null 0 10000000 10000000 null null null null f430p1 cpd15874 MNXM7195 f430p2 coenzyme F430 precursor 2 C42H45N6NiO14 916 ModelSEED -5 1 0 null 0 10000000 10000000 null null null null f430p2 cpd15875 MNXM7196 f430p3 coenzyme f430 precursor 3 C42H47N6NiO14 918 ModelSEED -5 1 0 null 0 10000000 10000000 null null null null f430p3 cpd15876 MNXM96997 fdox ferredoxin (oxidized) 2[4Fe-4S] Fe8S8X 705 ModelSEED 3 1 0 null 0 10000000 10000000 null null null null fdox cpd15877 MNXM96998 fdred ferredoxin (reduced) 2[4Fe-4S] Fe8S8X 705 ModelSEED 2 1 0 null 0 10000000 10000000 null null null null fdred cpd15878 MNXM7362 formh4spt formyltetrahydrosarcinapterin C36H48N7O20P 929 ModelSEED -4 1 0 null 0 10000000 10000000 null null null null formh4spt cpd15879 MNXM7361 formmfr_b formylmethanofuran b C35H43N6O15 787 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null formmfr_b CPD-17232 cpd15880 MNXM7379 gdpgpi glucosaminyl archaetidyl-myo-inositol C55H110NO15P 1055 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null gdpgpi cpd15881 MNXM90766 gggp (S)-3-O-geranylgeranylglyceryl phosphate C23H39O6P 442 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null gggp cpd15882 MNXM5672 h2acon-C cis-(homo)2aconitate C8H7O6 199 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCC/C(=C/C(=O)[O-])/C(=O)[O-] WXZASCSXAMHFCX-PLNGDYQASA-K 72708;72710 InChI=1S/C8H10O6/c9-6(10)3-1-2-5(8(13)14)4-7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b5-4- C20581 h2acon_C CPD-153 cpd15883 MNXM5673 h3acon-C cis-(homo)3aconitate C9H9O6 213 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCCC/C(=C/C(=O)[O-])/C(=O)[O-] NGULBISQWGMRGK-WAYWQWQTSA-K 72711;72712 InChI=1S/C9H12O6/c10-7(11)4-2-1-3-6(9(14)15)5-8(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)/p-3/b6-5- C20582 h3acon_C CPD-319 cpd15884 MNXM1462 h4spt tetrahydrosarcinapterin C35H48N7O19P 901 ModelSEED -4 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H](C(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])OP(=O)(OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)OC[C@H]([C@H]([C@H](Cc1ccc(cc1)N[C@@H]([C@@H]1Nc2c(N[C@H]1C)nc([nH]c2=O)N)C)O)O)O)[O-] DOMRFGVDYQUXCH-HXBMNFMZSA-J 59345;59924 InChI=1S/C35H52N7O19P/c1-14(25-15(2)38-30-26(40-25)32(53)42-35(36)41-30)37-17-5-3-16(4-6-17)11-19(43)27(49)20(44)12-58-34-29(51)28(50)22(60-34)13-59-62(56,57)61-21(8-10-24(47)48)31(52)39-18(33(54)55)7-9-23(45)46/h3-6,14-15,18-22,25,27-29,34,37,40,43-44,49-51H,7-13H2,1-2H3,(H,39,52)(H,45,46)(H,47,48)(H,54,55)(H,56,57)(H4,36,38,41,42,53)/p-4/t14-,15+,18+,19+,20-,21+,22-,25+,27+,28-,29-,34+/m1/s1 C18802 h4spt CPD-8 cpd15886 MNXM162779 hacon-T trans-homoaconitate C7H5O6 185 ModelSEED -3 1 0 null 0 -220.66 0.765457 null null null [O-]C(=O)CC/C(=C\C(=O)[O-])/C(=O)[O-] BJYPZFUWWJSAKC-ONEGZZNKSA-K 80582 InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3+ C16579 hacon_T CPD-149 cpd15887 MNXM114363 hsfd heterodisulfide C13H22NO10PS3 479 ModelSEED -4 1 0 null 0 10000000 10000000 null null null null hsfd cpd15888 MNXM7808 ihcit-T threo-isohomocitrate C7H7O7 203 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null ihcit_T cpd15889 MNXM2126 lppg lactyl-(2)-diphospho-(5')-guanosine C13H16N5O13P2 512 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)[nH]c2=O)[O-])[O-])C JAIRGSHHKMPRGE-LJRSMJOYSA-K 59435;59436 InChI=1S/C13H19N5O13P2/c1-4(12(22)23)30-33(26,27)31-32(24,25)28-2-5-7(19)8(20)11(29-5)18-3-15-6-9(18)16-13(14)17-10(6)21/h3-5,7-8,11,19-20H,2H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H3,14,16,17,21)/p-3/t4-,5+,7+,8+,11+/m0/s1 C19155 lppg CPD-7601 cpd15890 MNXM7529 m3hdp methyl-3-hydroxyl diphosphate C5H11O8P2 261 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null m3hdp cpd15891 MNXM7519 menylh4spt methenyl-tetrahydrosarcinapterin C36H47N7O19P 912 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H](C(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])OP(=O)(OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)OC[C@H]([C@H]([C@H](Cc1ccc(cc1)[N+]1=CN2[C@@H]([CH]1C)[C@H](C)Nc1c2c(=O)[nH]c(n1)N)O)O)O)[O-] InChI=1S/C36H50N7O19P/c1-15-26-16(2)42(14-43(26)27-31(38-15)40-36(37)41-33(27)54)18-5-3-17(4-6-18)11-20(44)28(50)21(45)12-59-35-30(52)29(51)23(61-35)13-60-63(57,58)62-22(8-10-25(48)49)32(53)39-19(34(55)56)7-9-24(46)47/h3-6,14-16,19-23,26,28-30,35,44-45,50-52H,7-13H2,1-2H3,(H8-,37,38,39,40,41,46,47,48,49,53,54,55,56,57,58)/t15-,16?,19-,20-,21+,22-,23+,26+,28-,29+,30+,35-/m0/s1/CRV:43+1,57-1 menylh4spt cpd15892 MNXM61622 mfr_b methanofuran b C34H44N6O14 760 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [NH3+]Cc1occ(c1)COc1ccc(cc1)CCNC(=O)CC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] CPAPOMBQCWDUMV-DYXSIQFUSA-L InChI=1S/C34H46N6O14/c35-16-22-15-20(18-54-22)17-53-21-3-1-19(2-4-21)13-14-37-27(41)10-6-24(32(47)48)39-29(43)12-8-26(34(51)52)40-30(44)11-7-25(33(49)50)38-28(42)9-5-23(36)31(45)46/h1-4,15,18,23-26H,5-14,16-17,35-36H2,(H,37,41)(H,38,42)(H,39,43)(H,40,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)/p-2/t23?,24-,25-,26?/m0/s1 mfr_b CPD-7628 cpd15893 MNXM38238 mh4spt N5-methyl-tetrahydrosarcinapterin C36H50N7O19P 915 ModelSEED -4 1 0 null 0 10000000 10000000 null null null null DVZXLRSUEMKBID-XVKAKHOPSA-J 64267;64289 InChI=1S/C36H54N7O19P/c1-15(26-16(2)39-31-27(43(26)3)33(54)42-36(37)41-31)38-18-6-4-17(5-7-18)12-20(44)28(50)21(45)13-59-35-30(52)29(51)23(61-35)14-60-63(57,58)62-22(9-11-25(48)49)32(53)40-19(34(55)56)8-10-24(46)47/h4-7,15-16,19-23,26,28-30,35,38,44-45,50-52H,8-14H2,1-3H3,(H,40,53)(H,46,47)(H,48,49)(H,55,56)(H,57,58)(H4,37,39,41,42,54)/p-4/t15-,16+,19+,20+,21-,22+,23-,26+,28+,29-,30-,35+/m1/s1 C18799 mh4spt CPD-9 cpd15894 MNXM7580 mleneh4spt N5,N10-methylene-5,6,7,8-tetrahydromethanopterin C36H48N7O19P 913 ModelSEED -4 1 0 null 0 10000000 10000000 null null null null mleneh4spt cpd15895 MNXM8882 mma monomethylamine CH6N 32 ModelSEED 1 1 0 null 0 10000000 10000000 null null null null cpd15896 MNXM7544 mmh2mpt monomethylated 7,8-dihydromethanoterin C29H38N6O16P 757 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null mmh2mpt cpd15897 MNXM5819 mphen methanophenazine (oxidized) C37H50N2O 538 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null mphen cpd15898 MNXM5820 mphenh2 methanophenazine (reduced) C37H52N2O 540 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null mphenh2 cpd15899 MNXM12392 nabl N-epsilon-acetyl-beta-lysine C8H16N2O3 188 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null nabl cpd15900 MNXM114343 ohepa 2-oxoheptanedioic acid C7H8O5 172 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null ohepa cpd15901 MNXM6073 ohexa 2-oxohexanedioic acid C6H6O5 158 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null ohexa cpd15902 MNXM32364 ptp triaminopyrimidine triphosphate C9H14N5O14P3 509 ModelSEED -4 1 0 null 0 10000000 10000000 null null null null XJKSTNDFUHDPQJ-UHFFFAOYSA-N 52242 InChI=1S/C18H14/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1-14H ptp cpd15903 MNXM7578 r5hbzi N1-(alpha-D-ribosyl)-5-hydroxybenzimidazole C12H14N2O5 266 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null r5hbzi cpd15904 MNXM5937 sec sulfoethylcysteine C5H10NO5S2 228 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](CSCCS(=O)(=O)[O-])[NH3+] InChI=1S/C5H11NO5S2/c6-4(5(7)8)3-12-1-2-13(9,10)11/h4H,1-3,6H2,(H,7,8)(H,9,10,11)/t4-/m0/s1/CRV:13.6 sec CPD-467 cpd15905 MNXM6645 sf430a 15,17-seco-F430-17-acid C42H47N6NiO14 918 ModelSEED -5 1 0 null 0 10000000 10000000 null null null null sf430a cpd15906 MNXM90148 sl-L L-sulfolactate C3H4O6S 168 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null CQQGIWJSICOUON-UWTATZPHSA-L HMDB60176 16712;11050;402;61289 InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2/t2-/m1/s1 C11499 sl__L CPD-11799 cpd15907 MNXM91223 slp-L L-sulfolactyl phosphate C3H3O9PS 246 ModelSEED -4 1 0 null 0 10000000 10000000 null null null null slp__L cpd15908 MNXM4151 tih2cit (-)threo-iso(homo)2citrate C8H9O7 217 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCC[C@@H]([C@H](C(=O)[O-])O)C(=O)[O-] KVEBLTAWTCBJNF-UJURSFKZSA-K 72713;72722 InChI=1S/C8H12O7/c9-5(10)3-1-2-4(7(12)13)6(11)8(14)15/h4,6,11H,1-3H2,(H,9,10)(H,12,13)(H,14,15)/p-3/t4-,6+/m0/s1 C16597 tih2cit CPD-285 cpd15909 MNXM114434 tih3cit (-)threo-iso(homo)3citrate C9H11O7 231 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCCC[C@@H]([C@H](C(=O)[O-])O)C(=O)[O-] NLOCBSDWTSPKMJ-UHFFFAOYSA-K InChI=1S/C9H14O7/c10-6(11)4-2-1-3-5(8(13)14)7(12)9(15)16/h5,7,12H,1-4H2,(H,10,11)(H,13,14)(H,15,16)/p-3 tih3cit CPD-336 cpd15910 MNXM7874 unknown_cbl1deg unknown degradation product of cbl1 for adocbl-HBI synthesis C14H16N2O6P 339 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null unknown_cbl1deg cpd15911 MNXM7875 unknown_rbfdeg unknown riboflavin degradation product C10H14N2O5 242 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null unknown_rbfdeg cpd15912 MNXM91355 1msg3p 1-Acyl-sn-glycerol 3-phosphate (branched C19:0) C22H44O7P 451 ModelSEED -1 1 0 null 0 -338.59 1.74282 null null null null 1msg3p cpd15913 MNXM6065 2dmmq6 2-Demethylmenaquinone6 C40H54O2 566 ModelSEED 0 1 0 null 0 150.29 3.5338 null null null null 2dmmq6 cpd15914 MNXM6883 4hbzACP 4-hydroxybenzoyl ACP C18H25N2O9PRS 477 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 4hbzACP cpd15915 MNXM7024 Ac1PIM1 acyl phosphatidylinositol mannoside (tuberculosis) C66H124O19P 1251 ModelSEED -1 1 0 null 0 -686.88 5.07874 null null null null 88053 Ac1PIM1 cpd15916 MNXM4431 Ac1PIM2 acyl phosphatidylinositol mannoside di-mannose (tuberculosis) C72H134O24P 1413 ModelSEED -1 1 0 null 0 -845.36 6.0464 null null null null Ac1PIM2 cpd15917 MNXM7025 Ac1PIM3 acyl phosphatidylinositol mannoside tri-mannose (tuberculosis) C78H144O29P 1575 ModelSEED -1 1 0 null 0 -1003.84 7.20545 null null null null Ac1PIM3 cpd15918 MNXM10580 Ac1PIM4 acyl phosphatidylinositol mannoside tetra-mannose (tuberculosis) C84H154O34P 1737 ModelSEED -1 1 0 null 0 -1162.32 8.47774 null null null null Ac1PIM4 cpd15919 MNXM11348 Ac2PIM2 di-acyl phosphatidylinositol mannoside di-mannose (tuberculosis) C88H164O25P 1651 ModelSEED -1 1 0 null 0 -860.13 7.01902 null null null null Ac2PIM2 cpd15920 MNXM162771 PIM1 phosphatidylinositol mannoside (tuberculosis) C50H94O18P 1013 ModelSEED -1 1 0 null 0 -672.11 4.07923 null null null null PIM1 cpd15921 MNXM107973 PIM2 phosphatidylinositol mannoside di-mannose (tuberculosis) C56H104O23P 1175 ModelSEED -1 1 0 null 0 -830.59 5.22349 null null null null WQFXOEJTASQGNX-XAXPYQTGSA-M 68562 InChI=1S/C56H105O23P/c1-4-6-8-10-12-13-14-15-16-17-18-23-27-31-41(59)72-35-38(74-42(60)32-28-24-20-19-22-26-30-37(3)29-25-21-11-9-7-5-2)36-73-80(70,71)79-54-52(77-55-50(68)45(63)43(61)39(33-57)75-55)48(66)47(65)49(67)53(54)78-56-51(69)46(64)44(62)40(34-58)76-56/h37-40,43-58,61-69H,4-36H2,1-3H3,(H,70,71)/p-1/t37?,38?,39-,40-,43-,44-,45+,46+,47-,48-,49+,50+,51+,52-,53-,54-,55-,56-/m1/s1 PIM2 cpd15922 MNXM7657 PIM3 phosphatidylinositol mannoside tri-mannose (tuberculosis) C62H114O28P 1337 ModelSEED -1 1 0 null 0 -989.07 6.52103 null null null null PIM3 cpd15923 MNXM7656 PIM4 phosphatidylinositol mannoside tetra-mannose (tuberculosis) C68H124O33P 1499 ModelSEED -1 1 0 null 0 -1147.55 7.89663 null null null null PIM4 cpd15924 MNXM7655 PIM5 phosphatidylinositol mannoside penta-mannose (tuberculosis) C74H134O38P 1661 ModelSEED -1 1 0 null 0 -1306.03 9.31579 null null null null PIM5 cpd15925 MNXM76599 PIM6 phosphatidylinositol mannoside hexa-mannose (tuberculosis) C80H144O43P 1823 ModelSEED -1 1 0 null 0 -1464.51 10.7613 null null null null PVRNLLQYWFCITI-YRZCAKCQSA-M 59636 InChI=1S/C81H147O43P/c1-4-6-8-10-12-14-15-16-17-18-20-24-28-32-50(86)109-38-43(113-51(87)33-29-25-21-23-27-31-42(3)30-26-22-19-13-11-9-7-5-2)39-112-125(107,108)124-75-71(120-77-68(104)58(94)52(88)44(34-82)114-77)65(101)62(98)66(102)72(75)121-79-70(106)61(97)57(93)49(119-79)40-110-76-67(103)60(96)56(92)48(118-76)41-111-80-73(63(99)54(90)46(36-84)116-80)123-81-74(64(100)55(91)47(37-85)117-81)122-78-69(105)59(95)53(89)45(35-83)115-78/h42-49,52-85,88-106H,4-41H2,1-3H3,(H,107,108)/p-1/t42?,43?,44-,45-,46-,47-,48-,49-,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,62-,63+,64+,65-,66+,67+,68+,69+,70+,71-,72-,73+,74+,75-,76+,77-,78-,79-,80+,81-/m1/s1 PIM6 cpd15926 MNXM7016 acysbmn acetyl-cystine-bimane C15H18N3O5S 352 ModelSEED -1 1 0 null 0 -104.51 2.95485 null null null null acysbmn cpd15927 MNXM7082 agalfragund arabinofuranose-galactofuranosyl(30)-rhamanosyl-N-acetylglucosamyl-undecaprenyl diphosphate (M tb) C254H423NO171P2 6283 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null agalfragund cpd15928 MNXM7081 arabinan arabinan complex (Mtb) C684H1104O552 18144 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null arabinan cpd15929 MNXM10733 arabinanagalfragund arabinan-arabinofuranose-galactofuranosyl(30)-rhamanosyl-N-acetylglucosamyl-undecaprenyl diphosphate (M tb) C938H1525NO722P2 24409 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null arabinanagalfragund cpd15930 MNXM96035 arachACP eicosanoyl-ACP C31H59N2O8PRS 651 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd15931 MNXM3215 arachcoa arachidyl coenzyme A C41H70N7O17P3S 1057 ModelSEED -4 1 0 null 0 10000000 10000000 null null null null arachcoa cpd15932 MNXM92033 arpp 5-phosphoarabinose pyrophosphate C5H10O14P3 387 ModelSEED -3 1 0 null 0 -814.62 1.32186 null null null null arpp cpd15933 MNXM61843 bmn bimane C10H12N2O2 192 ModelSEED 0 1 0 null 0 -6.3 2.77457 null null null null VWKNUUOGGLNRNZ-UHFFFAOYSA-N 62828 InChI=1S/C10H12N2O2/c1-5-7(3)11-8(4)6(2)10(14)12(11)9(5)13/h1-4H3 bmn cpd15934 MNXM7133 bmnmsh bimane conjugated mycothiol (mtb) C27H40N4O14S 676 ModelSEED 0 1 0 null 0 -390.55 4.20179 null null null null bmnmsh cpd15935 MNXM3560 cdpc16c19g cdp diacylglycerol (C16:0, C19:0) C47H85N3O15P2 993 ModelSEED -2 1 0 null 0 -632.74 3.67931 null null null null cdpc16c19g cpd15936 MNXM4506 cdpc19c19g cdp diacylglycerol (C19:0, C19:0) C50H91N3O15P2 1035 ModelSEED -2 1 0 null 0 -627.88 3.89607 null null null null cdpc19c19g cpd15937 MNXM2219 chexccoa carboxy hexacosanoyl-CoA C48H82N7O19P3S 1185 ModelSEED -4 1 0 null 0 -826.59 4.33361 null null null null chexccoa cpd15938 MNXM92226 cigam cys-1D-myo-inositol 2-deoxy-D-glucopyranoside C15H29N2O11S 445 ModelSEED 1 1 0 null 0 -369.434 2.9253 null null null null cigam cpd15939 MNXM10889 clpn160190 cardiolipin (dihexadecanoyl, dimethylstearoyl) C79H152O17P2 1434 ModelSEED -2 1 0 null 0 -699.9 6.29913 null null null null clpn160190 cpd15940 MNXM8372 cmcbtt carboxymycobactin T (R=8 carbon, final carbon is carboxyl group) C33H46N5O12 704 ModelSEED -1 1 0 null 0 -332.01 3.23692 null null null null cmcbtt cpd15941 MNXM90505 decd_tb (E,E,E,E,E,E,E,Z,Z) decaprenyl phosphate C50H82O4P 777 ModelSEED -1 1 0 null 0 21.63 5.06219 null null null null decd_tb cpd15942 MNXM97075 decda_tb decaprenylphosphoryl-beta-D-arabinofuranose C55H90O8P 909 ModelSEED -1 1 0 null 0 -98.49 5.27219 null null null OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-] YRIPSPRNAZBQAG-VFEJOPGXSA-M 65066;65096 InChI=1S/C55H91O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-58H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/p-1/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54+,55+/m1/s1 C20370 decda_tb CPD-14550 cpd15943 MNXM5384 decdman1p_tb (E,E,E,E,E,E,E,Z,Z) decaprenyl mannose phosphate C56H92O9P 939 ModelSEED -1 1 0 null 0 -135.15 5.32231 null null null null decdman1p_tb cpd15946 MNXM92248 decdpa_tb decaprenylphosphoryl-beta-D-5-phosphoarabinofuranose C55H90O11P2 988 ModelSEED -2 1 0 null 0 -310.99 5.26705 null null null null decdpa_tb cpd15947 MNXM11307 decdpr_tb decaprenylphosphoryl-beta-D-5-phosphoribose C55H90O11P2 988 ModelSEED -2 1 0 null 0 -310.99 5.26705 null null null C/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-])[O-])/C)/C)/C)/CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/C)/C NUWRQHMMPHBACN-VSQGLHABSA-K 66937;67117 InChI=1S/C55H92O11P2/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-63-68(61,62)66-55-54(57)53(56)52(65-55)41-64-67(58,59)60/h21,23,25,27,29,31,33,35,37,39,52-57H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,61,62)(H2,58,59,60)/p-3/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54-,55+/m1/s1 C20352 decdpr_tb CPD-12039 cpd15948 MNXM92250 decdr_tb decaprenylphosphoryl-beta-D-5-ribose C55H90O8P 909 ModelSEED -1 1 0 null 0 -98.49 5.27219 null null null null decdr_tb cpd15949 MNXM7282 dmarach di-methyl arachic acid C22H43O2 339 ModelSEED -1 1 0 null 0 -57.97 1.47863 null null null null dmarach cpd15950 MNXM6237 dmbhn di-methyl behenic acid C24H47O2 367 ModelSEED -1 1 0 null 0 -54.73 1.64637 null null null null dmbhn cpd15951 MNXM7310 dmlgnc dimethyl lignoceric acid C26H51O2 395 ModelSEED -1 1 0 null 0 -51.49 1.81561 null null null null dmlgnc cpd15952 MNXM11903 fcmcbtt iron(III) chelated carboxymycobactin T (R=8 carbon, final carbon is carboxyl group) C33H44N5O12 702 ModelSEED -1 1 0 null 0 -311.2 3.23914 null null null null fcmcbtt cpd15953 MNXM5791 fmcbtt Iron(II) mycobactin T C43H71FeN5O10 873 ModelSEED 4 1 0 null 0 10000000 10000000 null null null null fmcbtt cpd15954 MNXM7363 frrppdima fucose rhamnose rhamnose phenol phthiocerol dimycocerosate (Mtb) C117H218O18 1910 ModelSEED 0 1 0 null 0 -429.81 7.85197 null null null null frrppdima cpd15955 MNXM7366 galfragund galactofuranosyl(30)-rhamanosyl-N-acetylglucosamyl-undecaprenyl diphosphate (M tb) C249H415NO167P2 6151 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null galfragund cpd15956 MNXM7419 harab-D hexa arabinofuranoside C30H50O25 810 ModelSEED 0 1 0 null 0 -790.72 7.98213 null null null null harab__D cpd15957 MNXM7420 hmocta hexa-methyl octacosanoate C34H67O2 507 ModelSEED -1 1 0 null 0 -45.77 2.12621 null null null null hmocta cpd15958 MNXM7421 hmtria hexa-methyl triacontanoic acid (C30:0, plus 6 methyl branches) C36H71O2 535 ModelSEED -1 1 0 null 0 -42.53 2.27339 null null null null hmtria cpd15959 MNXM9649 homtta 10 hydroxy octa-methyl tetracontatricosanoic acid (C34:0, 8 methyl-branched carbons, 1 hydroxylated carbon) C42H83O3 635 ModelSEED -1 1 0 null 0 -75.89 2.63906 null null null null homtta cpd15960 MNXM7414 hpmdtria hepta-methyl dotriacontanoic acid (7 methyl branches) C39H77O2 577 ModelSEED -1 1 0 null 0 -39.48 2.44902 null null null null hpmdtria cpd15961 MNXM4611 hpmtria hepta-methyl triacontanoic acid (C30:0, plus 7 methyl branches) C37H73O2 549 ModelSEED -1 1 0 null 0 -42.72 2.30637 null null null null hpmtria cpd15962 MNXM91058 iacgam 1D-myo-inositol 2-Acetamido-2-deoxy-D-glucopyranoside C14H25NO11 383 ModelSEED 0 1 0 null 0 -372.79 2.8425 null null null null iacgam cpd15963 MNXM90771 igam 1D-myo-inositol 2-deoxy-D-glucopyranoside C12H24NO10 342 ModelSEED 1 1 0 null 0 -343.19 2.77266 null null null null igam cpd15964 MNXM91621 kmeroacidACP keto meroacid ACP C69H132N2O8PS 1179 ModelSEED -1 1 0 null 0 -245.96 6.07451 null null null null kmeroacidACP cpd15965 MNXM7220 kmeroacidcyc1ACP cyclopropanated keto-meroacid ACP (1 cyclopropane ring) C70H133N2O8PRS 1193 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null kmeroacidcyc1ACP cpd15966 MNXM7221 kmeroacidcyc2ACP cyclopropanated keto-meroacid ACP (2 cyclopropane rings) C71H135N2O8PRS 1207 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null kmeroacidcyc2ACP cpd15967 MNXM7222 kmeroacidcyc2AMP cyclopropanated keto-meroacid AMP (2 cyclopropane rings) C70H127N5O8P 1196 ModelSEED -1 1 0 null 0 -152.04 6.5761 null null null null kmeroacidcyc2AMP cpd15968 MNXM7466 kmycolate keto mycolate (2 cyclopropanated rings) C86H167O3 1247 ModelSEED -1 1 0 null 0 54.28 7.3659 null null null null kmycolate cpd15969 MNXM106625 m1ocdca methyl octadecanoate C19H37O2 297 ModelSEED -1 1 0 null 0 -61.02 1.48293 null null null null HPEUJPJOZXNMSJ-UHFFFAOYSA-N HMDB34154 69188 InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3 m1ocdca cpd15970 MNXM7524 marach methyl arachidic acid C21H41O2 325 ModelSEED -1 1 0 null 0 -57.78 1.65023 null null null null marach cpd15971 MNXM7525 mbhn methyl behenic acid C23H45O2 353 ModelSEED -1 1 0 null 0 -54.54 1.69297 null null null null mbhn cpd15972 MNXM62700 mcbtt mycobactin T C43H69N5O10 815 ModelSEED 0 1 0 null 0 -236.36 3.57962 null null null CCCCCCCCCCCCCCCCCCCCC(=O)N(CCCC[CH](C(=O)O[CH](CC(=O)N[CH]1CCCCN(C1=O)O)C)NC(=O)[CH]1COC(=N1)c1ccccc1O)O WTCKJYQWPPSOES-UHFFFAOYSA-N InChI=1S/C47H77N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-43(55)51(59)32-25-24-29-39(49-44(56)40-35-61-45(50-40)37-27-21-22-30-41(37)53)47(58)62-36(2)34-42(54)48-38-28-23-26-33-52(60)46(38)57/h21-22,27,30,36,38-40,53,59-60H,3-20,23-26,28-29,31-35H2,1-2H3,(H,48,54)(H,49,56) mcbtt CPD-12068 cpd15973 MNXM7052 meroacidACP alpha meroacid ACP C61H115N2O8PRS 1067 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null meroacidACP cpd15974 MNXM92223 meroacidcyc1ACP cyclopropanated alpha meroacid ACP (1 cyclopropane ring) C62H117N2O7PRS 1065 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null meroacidcyc1ACP cpd15975 MNXM92224 meroacidcyc2ACP cyclopropanated alpha meroacid ACP (2 cyclopropane rings) C63H119N2O7PRS 1079 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null meroacidcyc2ACP cpd15976 MNXM7219 meroacidcyc2AMP cyclopropanated alpha meroacid AMP (2 cyclopropane rings) C62H111N5O8P 1084 ModelSEED -1 1 0 null 0 -165 6.09929 null null null null meroacidcyc2AMP cpd15977 MNXM12630 mfrrppdima phenolic glycolipid (Mtb) C121H226O18 1966 ModelSEED 0 1 0 null 0 -371.21 8.41514 null null null null mfrrppdima cpd15978 MNXM7514 mharab-D mannose capped hexa arabinofuranoside C48H80O40 1296 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null mharab__D cpd15979 MNXM7526 mkmeroacidACP methyl hydroxy keto meroacid ACP (1 cyclopropane ring) C70H135N2O9PRS 1211 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null mkmeroacidACP cpd15980 MNXM7226 mkmeroacidcyc1ACP cyclopropanated methyl hydroxy keto meroacid ACP (1 cyclopropane ring) C71H137N2O9PRS 1225 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null mkmeroacidcyc1ACP cpd15981 MNXM7227 mkmeroacidcyc1AMP cyclopropanated methyl hydroxy keto meroacid AMP (1 cyclopropane ring) C70H129N5O9P 1214 ModelSEED -1 1 0 null 0 -214.29 5.88757 null null null null mkmeroacidcyc1AMP cpd15982 MNXM5196 mkmycolate keto mycolate (1 cyclopropanated rings) C86H168O4 1264 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null mkmycolate cpd15983 MNXM5821 mmeroacidACP methoxy meroacid ACP C67H127N2O8PRS 1151 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null mmeroacidACP cpd15984 MNXM7223 mmeroacidcyc1ACP cyclopropanated methoxy-meroacid ACP (1 cyclopropane ring) C68H129N2O8PRS 1165 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null mmeroacidcyc1ACP cpd15985 MNXM7224 mmeroacidcyc2ACP cyclopropanated methoxy-meroacid ACP (2 cyclopropane rings) C69H131N2O8PRS 1179 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null mmeroacidcyc2ACP cpd15986 MNXM7225 mmeroacidcyc2AMP cyclopropanated methoxy-meroacid AMP (2 cyclopropane rings) C68H123N5O8P 1168 ModelSEED -1 1 0 null 0 -155.28 6.45303 null null null null mmeroacidcyc2AMP cpd15987 MNXM7527 mmmeroacidACP methyl hydroxy methoxy meroacid ACP C68H131N2O9PRS 1183 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null mmmeroacidACP cpd15988 MNXM7228 mmmeroacidcyc1ACP cyclopropanated methyl hydroxy methoxy meroacid ACP (1 cyclopropane ring) C69H133N2O9PRS 1197 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null mmmeroacidcyc1ACP cpd15989 MNXM7229 mmmeroacidcyc1AMP cyclopropanated methyl hydroxy methoxy meroacid AMP (1 cyclopropane ring) C68H125N5O9P 1186 ModelSEED -1 1 0 null 0 -217.53 5.74979 null null null null mmmeroacidcyc1AMP cpd15990 MNXM7521 mmmycolate methoxy mycolate (1 cyclopropanated ring) C84H165O4 1237 ModelSEED -1 1 0 null 0 1.82 6.58811 null null null null mmmycolate cpd15991 MNXM7522 mmycolate methoxy mycolate (2 cyclopropanated rings) C84H163O3 1219 ModelSEED -1 1 0 null 0 51.04 7.20935 null null null null mmycolate cpd15992 MNXM22277 mocdca 10-methylstearic acid C19H37O2 297 ModelSEED -1 1 0 null 0 -61.02 1.34824 null null null null BEOUGZFCUMNGOU-UHFFFAOYSA-M HMDB04085 68565 InChI=1S/C19H38O2/c1-3-4-5-6-9-12-15-18(2)16-13-10-7-8-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/p-1 C16794 mocdca CPD-18581 cpd15993 MNXM12187 motre maltooligosyltrehalose C42H72O36 1152 ModelSEED 0 1 0 null 0 -1169.16 10.573 null null null null motre MALTOOLIGOSYLTREHALOSE cpd15994 MNXM7517 mql6 Menaquinol6 C41H58O2 582 ModelSEED 0 1 0 null 0 124.091 3.84459 null null null C/C(=C\CC/C(=C/CC/C(=C/Cc1c(C)c(O)c2c(c1O)cccc2)/C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C ZVENTDGZQVBWNA-RCIYGOBDSA-N 84536 InChI=1S/C41H58O2/c1-30(2)16-11-17-31(3)18-12-19-32(4)20-13-21-33(5)22-14-23-34(6)24-15-25-35(7)28-29-37-36(8)40(42)38-26-9-10-27-39(38)41(37)43/h9-10,16,18,20,22,24,26-28,42-43H,11-15,17,19,21,23,25,29H2,1-8H3/b31-18+,32-20+,33-22+,34-24+,35-28+ mql6 CPD-12124 cpd15995 MNXM12235 mqn6 Menaquinone6 C41H56O2 580 ModelSEED 0 1 0 null 0 149.88 3.60183 null null null C/C(=C\CC/C(=C/CC/C(=C/C=C/1\[CH](C)C(=O)c2c(C1=O)cccc2)/C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C PFRQBZFETXBLTP-RCIYGOBDSA-N HMDB30017 InChI=1S/C41H56O2/c1-30(2)16-11-17-31(3)18-12-19-32(4)20-13-21-33(5)22-14-23-34(6)24-15-25-35(7)28-29-37-36(8)40(42)38-26-9-10-27-39(38)41(37)43/h9-10,16,18,20,22,24,26-28H,11-15,17,19,21,23,25,29H2,1-8H3/b31-18+,32-20+,33-22+,34-24+,35-28+ mqn6 CPD-9724 cpd15996 MNXM114216 msh mycothiol (reduced) C17H30N2O12S 486 ModelSEED 0 1 0 null 0 -399.034 3.12843 null null null null msh cpd15997 MNXM97575 mshfald mycothiol conjugated methanol C18H32N2O13S 516 ModelSEED 0 1 0 null 0 -416.37 3.23499 null null null null mshfald cpd15998 MNXM97253 mshfaldox mycothiol conjugated aldehyde C18H30N2O13S 514 ModelSEED 0 1 0 null 0 -431.22 3.18869 null null null null mshfaldox cpd15999 MNXM12305 mssg mycothiol (oxidized - dimer) C34H58N4O24S 938 ModelSEED 0 1 0 null 0 -787.81 6.17072 null null null null mssg cpd16000 MNXM3431 mstrACP 10methyl stearyoyl-ACP C30H57N2O8PRS 637 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null mstrACP cpd16001 MNXM62714 mycolate mycolate (2 cyclopropanated rings) C78H151O3 1135 ModelSEED -1 1 0 null 0 41.32 6.74531 null null null null 25436;25437;25438 mycolate cpd16002 MNXM12508 omdtria octa-methyl dotriacontanoic acid (C32:0 with 7 methyl branches) C40H79O2 591 ModelSEED -1 1 0 null 0 -39.67 2.49077 null null null null omdtria cpd16003 MNXM4754 omtta octa-methyl tetracontatricosanoic acid (C34:0, 8 methyl-branched carbons) C42H83O2 619 ModelSEED -1 1 0 null 0 -36.43 2.62929 null null null null omtta cpd16004 MNXM5402 pa190190 1,2-sn-glycerol 3-phosphate C38H74O8P 689 ModelSEED -1 1 0 null 0 -353.36 3.03372 null null null null pa160190 cpd16006 MNXM8996 pat penta-acyl trehalose C138H264O16 2176 ModelSEED 0 1 0 null 0 -397.81 9.18074 null null null null pat cpd16007 MNXM7674 pdima phthiocerol dimycocerosate A (Mtb) C96H190O5 1422 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pdima cpd16008 MNXM7631 peptido_TB2 peptidoglycan subunit (for Mycobacterium tuberculosis) C39H63N8O19 947 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null peptido_TB2 cpd16009 MNXM7649 pg160190 Phosphatidylglycerol (hexadecanoyl, methylstearoyl) C41H80O10P 763 ModelSEED -1 1 0 null 0 -408.04 3.24841 null null null null pg160190 cpd16010 MNXM12653 pg190 Phosphatidylglycerol (dimethylstearoyl, C19:0) C44H86O10P 805 ModelSEED -1 1 0 null 0 -403.18 3.49863 null null null null pg190 cpd16011 MNXM92564 pgp160190 Phosphatidylglycerophosphate (hexadecanoyl, tuberculostearoyl, C16:0, C19:0) C41H80O13P2 842 ModelSEED -2 1 0 null 0 -620.54 3.24497 null null null null pgp160190 cpd16012 MNXM92563 pgp190 Phosphatidylglycerophosphate (dituberculostearoyl, C19:0) C44H86O13P2 884 ModelSEED -2 1 0 null 0 -615.68 3.49543 null null null null pgp190 cpd16013 MNXM7638 phdca phenol palmitic acid C23H37O3 361 ModelSEED -1 1 0 null 0 -65.06 1.64808 null null null null phdca cpd16014 MNXM5890 phdcaACP phenol palmitic acid ACP C34H57N2O9PRS 701 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null phdcaACP cpd16015 MNXM92553 phdcacoa phenol palmitic coenzyme A C44H69N7O18P3S 1108 ModelSEED -3 1 0 null 0 -764.14 4.02993 null null null null phdcacoa cpd16016 MNXM91274 phthcl phthiocol (oxidized) C11H7O3 187 ModelSEED -1 1 0 null 0 -45.45 1.99633 null null null null phthcl cpd16017 MNXM5900 phthclh2 phthiocol (reduced) C11H10O3 190 ModelSEED 0 1 0 null 0 -80.679 2.34141 null null null null phthclh2 cpd16018 MNXM7676 phthdl phthiodolone C31H62O3 482 ModelSEED 0 1 0 null 0 -68.23 2.20314 null null null null phthdl cpd16019 MNXM75251 phthiocerol phthiocerol A C32H66O3 498 ModelSEED 0 1 0 null 0 -61.6 2.28799 null null null null HLQGVSDAPGNBGG-ITGKQZKFSA-N 59240 InChI=1S/C31H64O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29(32)27-30(33)26-23-22-24-28(3)31(6-2)34-4/h28-33H,5-27H2,1-4H3/t28-,29+,30-,31+/m1/s1 phthiocerol Phthiocerols cpd16020 MNXM6374 pmhexc penta-methyl hexacosanoate C31H61O2 465 ModelSEED -1 1 0 null 0 -48.82 1.95145 null null null null pmhexc cpd16021 MNXM7626 pmocta penta-methyl octacosanoate C33H65O2 493 ModelSEED -1 1 0 null 0 -45.58 2.10354 null null null null pmocta cpd16022 MNXM5891 ppdima phenol phthiocerol dimycocerosate (Mtb) C99H188O6 1472 ModelSEED 0 1 0 null 0 -63.06 6.28247 null null null null ppdima cpd16023 MNXM7642 pphthdl phenolic phthiodiolone C34H60O4 532 ModelSEED 0 1 0 null 0 -75.7 2.20886 null null null null pphthdl cpd16024 MNXM7643 pphthiocerol phenolphtiocerol C35H64O4 548 ModelSEED 0 1 0 null 0 -70.88 2.20968 null null null null pphthiocerol cpd16025 MNXM5898 prephth phthiocerol precursor C32H61O5 525 ModelSEED -1 1 0 null 0 -147.87 2.16048 null null null null prephth cpd16026 MNXM5899 prephthACP phthiocerol precursor bound ACP C43H81N2O11PRS 865 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null prephthACP cpd16027 MNXM92591 prephthcoa phthiocerol precursor bound coenzyme A C53H93N7O20P3S 1272 ModelSEED -3 1 0 null 0 -846.95 4.45723 null null null null prephthcoa cpd16028 MNXM7640 prepphth phenolic phthiocerol precursor C35H59O6 575 ModelSEED -1 1 0 null 0 -155.34 2.17342 null null null null prepphth cpd16029 MNXM7641 prepphthACP phenolic phthiocerol precursor bound ACP C46H79N2O12PRS 915 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null prepphthACP cpd16030 MNXM7647 ptd1ino160190 phosphatidyl 1D myo inositol (C16:0, C19:0) C44H84O13P 851 ModelSEED -1 1 0 null 0 -511.82 3.38328 null null null null ptd1ino160190 cpd16031 MNXM1934 rmyc mycolate compounds (all) CMRY 0 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null rmyc cpd16032 MNXM7741 rppdima rhamnose phenol phthiocerol dimycocerosate (Mtb) C105H198O10 1618 ModelSEED 0 1 0 null 0 -185.31 6.51309 null null null null rppdima cpd16033 MNXM7742 rrppdima rhamnose rhamnose phenol phthiocerol dimycocerosate (Mtb) C111H208O14 1764 ModelSEED 0 1 0 null 0 -307.56 7.05797 null null null null rrppdima cpd16034 MNXM7770 scl2 sirohydrochlorin 2 C42H38N4O16 854 ModelSEED -8 1 0 null 0 10000000 10000000 null null null null scl2 cpd16035 MNXM83045 sl1 sulfonated tetra-acyl trehalose C149H287O18S 2395 ModelSEED -1 1 0 null 0 -473.71 9.40018 null null null null VVUBWEWWCKPWSI-XCRVQMKQSA-M 26828;60094 InChI=1S/C148H286O20S/c1-29-33-37-41-45-49-53-57-61-62-66-70-74-78-82-109(5)86-110(6)87-111(7)88-112(8)89-115(11)94-120(16)100-126(22)105-131(27)145(156)162-108-136-139(153)141(166-146(157)132(28)106-127(23)101-122(18)96-117(13)91-114(10)93-119(15)98-124(20)103-129(25)134(150)84-80-76-72-68-64-59-55-51-47-43-39-35-31-3)143(165-137(151)85-81-77-73-69-65-60-56-52-48-44-40-36-32-4)148(164-136)167-147-142(168-169(158,159)160)140(154)138(152)135(163-147)107-161-144(155)130(26)104-125(21)99-121(17)95-116(12)90-113(9)92-118(14)97-123(19)102-128(24)133(149)83-79-75-71-67-63-58-54-50-46-42-38-34-30-2/h109-136,138-143,147-150,152-154H,29-108H2,1-28H3,(H,158,159,160)/p-1/t109-,110-,111-,112-,113+,114+,115-,116-,117-,118+,119+,120-,121-,122-,123+,124+,125-,126-,127-,128+,129+,130-,131-,132-,133+,134+,135+,136+,138+,139+,140-,141-,142+,143+,147+,148+/m0/s1 sl1 cpd16036 MNXM6448 tamhexc tetra-methyl hexacosanoate C30H59O2 451 ModelSEED -1 1 0 null 0 -48.63 1.94099 null null null null tamhexc cpd16037 MNXM4851 tmlgnc tri-methyl lignoceric acid C28H55O2 423 ModelSEED -1 1 0 null 0 -51.87 1.86993 null null null null tamlgnc cpd16038 MNXM5940 tamocta tetra-methyl octacosanoate C32H63O2 479 ModelSEED -1 1 0 null 0 -45.39 2.10118 null null null null tamocta cpd16039 MNXM7795 tarab-D tetra-arabinofuranoside C20H34O17 546 ModelSEED 0 1 0 null 0 -547.08 5.30761 null null null null tarab__D cpd16040 MNXM83730 tat tetra-acyl trehalose C149H288O15 2316 ModelSEED 0 1 0 null 0 -359.21 9.37714 null null null null tat cpd16041 MNXM3107 tdm4 trehalose dimycolate (alpha mycolate+methoxymycolate) C174H336O16 2680 ModelSEED 0 1 0 null 0 -235.02 13.949 null null null null tdm4 cpd16042 MNXM4123 tdm3 trehalose dimycolate (alpha mycolate+ketomycolate) C176H338O16 2706 ModelSEED 0 1 0 null 0 -236.79 14.1531 null null null null tdm3 cpd16043 MNXM6457 tmbhn tri-methyl behenic acid C25H49O2 381 ModelSEED -1 1 0 null 0 -54.92 1.6251 null null null null tmbhn cpd16044 MNXM13010 tmha1 tetramycolyl hexaarabinoside (tdm1+tdm2+tre) (Mtb) C360H684O40 5644 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null tmha1 cpd16045 MNXM13011 tmha2 tetramycolyl hexaarabinoside (tdm1+tdm3+tre) (Mtb) C362H688O40 5672 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null tmha2 cpd16046 MNXM13012 tmha3 tetramycolyl hexaarabinoside (tdm1+tdm4+tre) (Mtb) C362H686O39 5654 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null tmha3 cpd16047 MNXM13013 tmha4 tetramycolyl hexaarabinoside (tdm2+tdm3+tre) (Mtb) C362H690O41 5690 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null tmha4 cpd16048 MNXM13014 tmha5 tetramycolyl hexaarabinoside (tdm2+tdm4+tre) (Mtb) C362H688O40 5672 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null tmha5 cpd16049 MNXM13015 tmha6 tetramycolyl hexaarabinoside (tdm3+tdm4+tre) (Mtb) C364H692O40 5700 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null tmha6 cpd16050 MNXM7836 tmhexc tri-methyl hexacosanoate C29H57O2 437 ModelSEED -1 1 0 null 0 -48.44 1.95261 null null null null tmhexc cpd16051 MNXM40917 tres trehalose 2 sulfate C12H21O14S 421 ModelSEED -1 1 0 null 0 -491.26 3.06308 null null null null WVFKPISWLUJJIJ-LIZSDCNHSA-M 60091;60114 InChI=1S/C12H22O14S/c13-1-3-5(15)7(17)9(19)11(23-3)25-12-10(26-27(20,21)22)8(18)6(16)4(2-14)24-12/h3-19H,1-2H2,(H,20,21,22)/p-1/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 C20985 tres CPD-16663 cpd16052 MNXM9169 triat tri-acyl trehalose C75H142O14 1266 ModelSEED 0 1 0 null 0 -402.2 5.69023 null null null null triat cpd16053 MNXM13230 ugagmda Undecaprenyl-diphospho-N-glycolylmuramoyl-(N-acetylglucosamine)-L-ala-D-glu-meso-2,6-diaminopimeloyl-D-ala-D-ala C95H152N8O29P2 1930 ModelSEED -4 1 0 null 0 -867.66 8.17252 null null null null ugagmda cpd16054 MNXM7873 ugggmda Undecaprenyl-diphospho-N-glycolylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine C87H139N7O24P2 1727 ModelSEED -4 1 0 null 0 -714.83 7.33633 null null null null ugggmda cpd16055 MNXM7868 uggmd UDP-N-glycolylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimelate C35H51N7O27P2 1063 ModelSEED -4 1 0 null 0 -1100.78 4.42793 null null null null uggmd cpd16056 MNXM7870 uggmda UDP-N-glycolylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine C41H61N9O29P2 1205 ModelSEED -4 1 0 null 0 -1162.32 5.44558 null null null null uggmda cpd16057 MNXM13225 ugma UDP-N-glycolylmuramoyl-L-alanine C20H28N3O20P2 692 ModelSEED -3 1 0 null 0 -856.5 3.27322 null null null null ugma cpd16058 MNXM7869 ugmag UDP-N-glycolylmuramoyl-L-alanyl-D-glutamate C28H39N5O24P2 891 ModelSEED -4 1 0 null 0 -994.25 3.9263 null null null null ugmag cpd16059 MNXM7867 ugmr UDP-N-glycolylmuramate C20H28N3O20P2 692 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null ugmr cpd16060 MNXM91042 12dgr_SA 1,2-Daicylglycerol (Saureus) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 12dgr_SA cpd16061 MNXM14448 3AStmyn 3""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""-Adenylylstreptomycin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3AStmyn cpd16062 MNXM93259 Cit-Mg Citrate-Mg C6H5MgO7 0 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null Cit_Mg cpd16063 MNXM50698 DGDG_SA Diglucosyl Diglyceride (SA) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null DGDG_SA cpd16064 MNXM92650 SA_FREE_FA SA Free Fatty Acids null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null SA_FREE_FA cpd16065 MNXM39795 ahdt_#1 [deleted 38182 02:22-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine triphosphate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16066 MNXM45899 cdpdag_EC CDPdiacylglycerol (E coli) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cdpdag_EC cpd16067 MNXM90614 cdpdag_SA CDPdiacylglycerol (Saureus) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cdpdag_SA cpd16068 MNXM92162 clpn_SA Cardiolipin (Saureus) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null clpn_SA cpd16069 MNXM50699 dgdcg_SA Diglucosyl-diacylglycerol (SA) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgdcg_SA cpd16070 MNXM92278 dgdcg_SA2 Diglucosyl-diacylglycerol (SA) 2 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgdcg_SA2 cpd16071 MNXM92313 fa19a Fatty Acid (Anteiso-C19:0) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null fa19a cpd16072 MNXM92314 fa20n Fatty Acid (C20:0) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null fa20n cpd16073 MNXM11696 glcp_SA Glucosyl Phosphoglycerol (SA) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null glcp_SA cpd16074 MNXM11705 gtca1 glycerol teichoic acid (n=25), unlinked, null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16075 MNXM11710 gtca2 glycerol teichoic acid (n=25), unlinked, unsubstituted null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null gtca1 cpd16076 MNXM11706 gtca3 glycerol teichoic acid (n=25), unlinked, D-ala substituted null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null gtca2 cpd16079 MNXM19629 nal2a6o N-Acetyl-L-2-amino-6-oxopimelate reduced null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16080 MNXM91010 pa_SA phosphatidate (Saureus) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pa_SA cpd16081 MNXM75097 pala_SA Phosphatidylananine_SA null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16082 MNXM92560 pala_SA2 Phosphatidylalanine_SA2 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16083 MNXM92561 pe_SA Phosphatidylethanolamine (Saureus) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pe_SA cpd16084 MNXM7651 pg_HP PhosphatidylglycerolHpspecific null 0 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null pg_HP cpd16085 MNXM91683 pg_SA Phosphatidylglycerol (Saureus) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pg_SA cpd16086 MNXM75105 pgly_SA Phosphatidylglycine_SA null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16087 MNXM92567 pgly_SA2 Phosphatidylglycine_SA2 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16088 MNXM92565 pgp_SA Phosphatidylglycerophosphate (Saureus) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pgp_SA cpd16089 MNXM75114 pleu_SA Phosphatidylleucine_SA null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16090 MNXM92571 pleu_SA2 Phosphatidylleucine_SA2 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16091 MNXM75115 plys_SA Phosphatidyllysine_SA null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16092 MNXM92572 plys_SA2 Phosphatidyllysine_SA2 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16093 MNXM92574 ps_SA phosphatidylserine (Saureus) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null ps_SA cpd16095 MNXM11157 core_lps_hp core-lps-hp null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null core_lps_hp cpd16096 MNXM8374 clpn_HP Cardiolipin-Hpylori null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null clpn_HP cpd16097 MNXM9577 12dgr_HP 1-2-DiacylglycerolHpspecific null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16099 MNXM91847 c190cACP 19carboncyclopropane-ACP null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null c190cACP cpd16100 MNXM11941 kdolipid4_HP KDO-lipidIV-A-HP null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null kdolipid4_HP cpd16101 MNXM92093 adphep7p_LD ADP-L-glycero-D-manno-heptose-7-phosphate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null adphep7p_LD cpd16102 MNXM12123 lipidX_HP lipidX-HP null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null lipidX_HP cpd16103 MNXM13216 u3aga_HP UDP-3-O--3-hydroxypalmetoyl-N-acetylglucosamine null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16104 MNXM13202 u2ga_HP u2ga-HP null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null u2ga_HP cpd16105 MNXM13209 u23ga_HP UDP-2-3-hydroxyoctadecanoyl-3(3-hydroxypalmetoyl)glucosamine null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null u23ga_HP cpd16106 MNXM12655 pgp_HP PhosphatidylglycerolphosphateHpspecific null 0 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null pgp_HP cpd16107 MNXM8848 lps_HP LipopolysacharideHpspecific null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null lps_HP cpd16108 MNXM7157 cdpdag_HP CDP-DiacylglycerolHpspecific null 0 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null cdpdag_HP cpd16109 MNXM12121 lipidA_HP lipidA-HP null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null lipidA_HP cpd16110 MNXM7667 ps_HP PhosphatidylserineHpspecific null 0 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null ps_HP cpd16111 MNXM92707 u2hga_HP UDP-2-hydroxyoctadecanoyl-D-glucosamine null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null u2hga_HP cpd16113 MNXM7646 pa_Hp PhosphatidicacidHpspecific null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pa_Hp cpd16114 MNXM13217 u3hga_HP UDP-3-O-3-hydroxypalmetoyl-D-glucosamine null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null u3hga_HP cpd16115 MNXM7648 pe_HP PhosphatidylethanolamineHpspecific null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pe_HP cpd16118 MNXM11749 cbs_18 HCOO- null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16119 MNXM722896 cbs_22 1,3-biphosphoglycerate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null LJQLQCAXBUHEAZ-UHFFFAOYSA-J HMDB01270 89363 InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/p-4 cpd16120 MNXM91858 cbs_53 2,3-dihydroxy-3-isovalerate C5H9O4 133 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(C)(O)[C@@H](O)C([O-])=O cpd16121 MNXM9776 cbs_59 2,5-diketo-3-deoxygluconate C6H7O6 175.1162 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [H]C(=O)[C@H](O)[C@@H](O)CC(=O)C([O-])=O IMUGYKFHMJLTOU-UCORVYFPSA-M InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/p-1/t3-,5-/m0/s1 C04053 cpd16123 MNXM13044 cbs_101 tigyl-CoA C26H38N7O17P3S 845.6 ModelSEED -4 1 0 null 0 10000000 10000000 null null null null cpd16124 MNXM15727 cbs_121 adenosine-3,5-biphosphate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16125 MNXM10302 cbs_131 5-enolpyruvyl-3-phosphoshikimate C10H9O10P 320 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O[C@H]1[C@@H](CC(=C[C@H]1OP([O-])([O-])=O)C([O-])=O)OC(=C)C([O-])=O cpd16126 MNXM718 cbs_134 5-keto-4-deoxyuronate C6H7O6 0 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C[C@@H]([C@H](CC(=O)C(=O)[O-])O)O IMUGYKFHMJLTOU-UCORVYFPSA-M 17117;11985;12118;2049;20562;58267;17782;1821;20357 InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/p-1/t3-,5-/m0/s1 C04053 5dh4dglcn CPD-37 cpd16127 MNXM10525 cbs_141 a beta-ketoacyl-CoA(n) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16128 MNXM16038 cbs_142 an acyl-CoA(n-2) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16129 MNXM15385 cbs_143 a fatty-acid(n) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16130 MNXM10700 cbs_144 an acyl-CoA(n) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16131 MNXM10532 cbs_147 a L-3-hydroxyacyl-CoA(n) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16132 MNXM10540 cbs_148 a trans-enoyl-CoA(n) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16133 MNXM12355 cbs_166 N-acetyl-L-2-amino-6-oxopimelase null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16134 MNXM10581 cbs_167 acyl-ACP(n) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16135 MNXM10809 cbs_170 beta-keto-acyl-ACP(n+2) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16136 MNXM10599 cbs_178 ADP-D-glucose null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16137 MNXM8294 cbs_191 amylopectin(n) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16138 MNXM16027 cbs_192 amylopectin(n-1) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16139 MNXM12183 cbs_193 maltodextrin(m) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16140 MNXM16029 cbs_194 amylopectin(n-m) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16141 MNXM16028 cbs_196 amylopectin(n-2) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16142 MNXM8295 cbs_197 amylose(n) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16143 MNXM7062 14glunb amylose(n-1) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16144 MNXM16032 cbs_199 amylose(n-m) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16145 MNXM16031 cbs_200 amylose(n-2) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16147 MNXM16142 cbs_206 arbitin-6-phoshate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16148 MNXM8343 cbs_210 BglP-EIIBC-phosphate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16149 MNXM8342 cbs_212 BglP-EIIBC null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16151 MNXM11262 cbs_230 D-3-hydroxy-acyl-ACP(n+2) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16152 MNXM6191 cbs_231 BglP-EIIA null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16153 MNXM4011 cbs_232 HPr-His15-phosphate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16154 MNXM6192 cbs_233 BglP-EIIA-phosphate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16155 MNXM3033 cbs_234 HPr null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16156 MNXM7502 cbs_235 Mal-EIIBC null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16157 MNXM7503 cbs_236 Mal-EIIBC-phosphate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16158 MNXM7758 cbs_237 SacP-EIIBC null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16159 MNXM7759 cbs_238 SacP-EIIBC-phosphate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16160 MNXM7822 cbs_239 Tre-EIIBC null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16161 MNXM7823 cbs_240 Tre-EIIBC-phosphate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16162 MNXM11247 cbs_257 cytochrome-C-red null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16163 MNXM11246 cbs_258 cytochrome-C-ox null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16164 MNXM9166 cbs_259 trans-Delta-enoyl-acyl-ACP(n+2) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16165 MNXM11309 cbs_269 decarboxy-S-adenosyl-L-methionine null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16167 MNXM11386 cbs_302 dihydroorotate C5H5N2O4 157.10428 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null UFIVEPVSAGBUSI-UHFFFAOYSA-M HMDB00528;HMDB11746 30865;30867 InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/p-1 cpd16168 MNXM11598 cbs_327 FruA-EIIA null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16169 MNXM11599 cbs_329 FruA-EIIA-phosphate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16170 MNXM11600 cbs_330 FruA-EIIBC null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16171 MNXM11601 cbs_331 FruA-EIIBC-phosphate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16172 MNXM8838 cbs_333 Lev-EIIBCD-phosphate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16173 MNXM8837 cbs_334 Lev-EIIBCD null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16174 MNXM19808 cbs_345 Na(2+) null 0 ModelSEED 0 1 1 cpd00971 0 10000000 10000000 null null null null cpd16175 MNXM12809 cbs_347 PtsG-EIIBC-phosphate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16176 MNXM12808 cbs_348 PtsG-EIIBC null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16177 MNXM8680 cbs_350 glycogen(n) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16178 MNXM18184 cbs_353 glycogen(n-m) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16179 MNXM18183 cbs_354 glycogen(n-2) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16180 MNXM11833 cbs_365 HPr-Ser46-phosphate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16181 MNXM89815 cbs_381 L-alanyl-tRNA(ala) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379700;379730 17732;13070;13071;6172 alatrna cpd16182 MNXM89761 cbs_389 L-asparaginyl-tRNA(asn) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379718;379728 29265;13084;13251;6192 C03402 asntrna cpd16183 MNXM18887 cbs_392 L-aspartyl-tRNA(asp) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16184 MNXM16982 cbs_398 cysteine-sulfinic acid C3H6NO4S 0 ModelSEED 1 1 0 null 0 10000000 10000000 null null null null cpd16185 MNXM12098 cbs_400 Lev-EIIA null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16186 MNXM12099 cbs_401 Lev-EIIA-phosphate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16187 MNXM12053 cbs_407 L-glycine null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16188 MNXM12104 cbs_418 Lic-EIIA null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16189 MNXM12105 cbs_419 Lic-EIIA-phosphate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16190 MNXM12106 cbs_420 Lic-EIIBC null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16191 MNXM12107 cbs_421 Lic-EIIBC-phosphate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16192 MNXM12108 cbs_423 lichenan 6-phoshate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16193 MNXM13955 cbs_436 10-formylmethionyl-tRNA(met) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16194 MNXM12192 cbs_462 Man-EIIA null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16195 MNXM12193 cbs_463 Man-EIIA-phosphate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16196 MNXM12194 cbs_464 Man-EIIBC null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16197 MNXM12195 cbs_465 Man-EIIBC-phosphate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16198 MNXM12198 cbs_467 Mani-EIIA null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16199 MNXM12199 cbs_468 Mani-EIIA-phosphate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16200 MNXM12200 cbs_469 Mani-EIIBC null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16201 MNXM12201 cbs_470 Mani-EIIBC-phosphate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16203 MNXM12644 cbs_489 phosphate-EI null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16204 MNXM11472 cbs_490 EI null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16205 MNXM6410 cbs_497 PtsG-EIIA null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16206 MNXM6411 cbs_498 PtsG-EIIA-phosphate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16207 MNXM9129 cbs_514 sulfonate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16208 MNXM10582 cbs_519 acyl-ACP(n+2) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16209 MNXM7884 cbs_529 YpqE-EIIA null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16210 MNXM7885 cbs_530 YpqE-EIIA-phosphate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16211 MNXM18041 cll_91 gentobiose null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16212 MNXM10586 cll_108 acylglycerol 3-phosphate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16213 MNXM19792 cll_114 N6-(L-1-carboxyethyl)-L-lysine null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16218 MNXM13140 cll_243 trans-heptaprenyl diphosphate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16219 MNXM12368 cll_286 N-acetylmuramoyl-(N-acetyl-D-glucosamine)-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenol null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16220 MNXM12151 cll_315 lysophosphatidylglycerol 1-phosphate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16224 MNXM18111 cll_386 GLNT null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16225 MNXM14329 cll_390 2-oxo-4-hexenediote null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16226 MNXM14326 cll_391 2-oxo-3-hexenodiote null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16227 MNXM12768 cll_412 PROT null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16228 MNXM12150 cll_415 lysophosphatidylglycerol C6H13O8P 244.137 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 90454 Lysophosphatidylglycerols cpd16229 MNXM12116 cll_418 LIP null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16230 MNXM12140 cll_419 LTA C13H25N3O5 303.3547 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null ZJZNLRVCZWUONM-JXUBOQSCSA-N 73572 InChI=1S/C13H25N3O5/c1-6(2)5-9(14)11(18)16-10(8(4)17)12(19)15-7(3)13(20)21/h6-10,17H,5,14H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t7-,8+,9-,10-/m0/s1 cpd16231 MNXM96671 cll_420 PG null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 1483256;1524042;1524139;1602402 cpd16232 MNXM12715 cll_421 POLYS null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16233 MNXM12313 cll_423 myristic null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16234 MNXM9144 cll_425 tetradecenoyl-[acyl-carrier protein] null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16235 MNXM156543 cll_428 hexadecenoyl-[acyl-carrier protein] C16H29ORS 270 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCC/C=C\CCCCCCCC(=O)S* 80547 C16520 cpd16238 MNXM8008 cll_432 11,12-methylene-octadecanoyl-[acyl-carrier protein] null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16239 MNXM9485 cll_433 (glycerol phosphate)(16) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16240 MNXM11269 cll_434 D-alanyl-D-galactosyl-poly(glycerol phosphate) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16241 MNXM11850 cll_465 I3A null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16242 MNXM18619 cll_468 I3CA null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16243 MNXM11851 cll_469 I3L null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16244 MNXM6829 methional 3-(methylsulfanyl)propanal C4H8OS 104.17 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCCC=O CLUWOWRTHNNBBU-UHFFFAOYSA-N HMDB31857 49017 InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3 CPD-7036 cpd16245 MNXM21415 cll_485 PYRO null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16246 MNXM3301 ppm M_Polyprenyl_mannose C11H20O12P2 406 ModelSEED -2 1 0 null 0 -595.96 1.65315 null null null null cpd16247 MNXM12169 mycolateppm M_PPM_mycolate___2_cyclopropanated_rings C89H170O14P2 1524 ModelSEED -2 1 0 null 0 -505.34 7.23943 null null null null cpd16248 MNXM12168 mmycolateppm M_PPM_methoxy_mycolate__2_cyclopropanated_rings C95H182O14P2 1608 ModelSEED -2 1 0 null 0 -495.62 7.68569 null null null null cpd16249 MNXM12167 mmmycolateppm M_PPM_methoxy_mycolate__1_cyclopropanated_ring C95H184O16P2 1642 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null cpd16250 MNXM12165 mkmycolateppm M_PPM_keto_mycolate__1_cyclopropanated_rings C97H188O16P2 1670 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null cpd16251 MNXM12166 kmycolateppm M_PPM_keto_mycolate__2_cyclopropanated_rings C97H186O15P2 1652 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null cpd16252 MNXM6323 tmm1 M_trehalose_mycolate___2_cyclopropanated_rings C90H172O13 1460 ModelSEED 0 1 0 null 0 -286.14 7.78338 null null null null cpd16253 MNXM12176 tmm2 M_trehalose_methoxy_mycolate__2_cyclopropanated_rings C96H184O13 1544 ModelSEED 0 1 0 null 0 -276.42 8.20009 null null null null cpd16254 MNXM12175 tmm3 M_trehalose_methoxy_mycolate__1_cyclopropanated_ring C896H185O18P 11256 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null cpd16255 MNXM12171 tmm4 M_trehalose_keto_mycolate__1_cyclopropanated_rings C98H189O18P 1684 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null cpd16256 MNXM12172 tmm5 M_trehalose_keto_mycolate__2_cyclopropanated_rings C98H187O17P 1666 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null cpd16257 MNXM12161 butcoa M_Butyrate_Coa C25H39N7O17P3S 834 ModelSEED -3 1 0 null 0 -782.59 3.56481 null null null null cpd16258 MNXM12162 crotcoa M_Crotonyl_Coa C25H37N7O17P3S 832 ModelSEED -3 1 0 null 0 -761.78 3.57546 null null null null cpd16259 MNXM12160 3hbutcoa M_3_Hydroxybutyryl_CoA C25H39N7O18P3S 850 ModelSEED -3 1 0 null 0 -820.63 3.56957 null null null null cpd16262 MNXM12157 2mb2ecoa M_2Methyl_but_2_enoyl_CoA C26H39N7O17P3S 846 ModelSEED -3 1 0 null 0 -762.53 3.58421 null null null null cpd16265 MNXM12156 2kival M_2_Keto_isovalerate C5H7O3 115 ModelSEED -1 1 0 null 0 -111.26 0.38619 null null null null cpd16266 MNXM12163 ibutcoa M_Isobutyryl_CoA C25H39N7O17P3S 834 ModelSEED -3 1 0 null 0 -784.4 3.55604 null null null null cpd16267 MNXM12164 macrycoa M_Methylacrylyl_CoA C25H37N7O17P3S 832 ModelSEED -3 1 0 null 0 -764.81 3.57802 null null null null cpd16268 MNXM12159 3hibutcoa M_3_Hydroxy_isobutyryl_CoA C25H39N7O18P3S 850 ModelSEED -3 1 0 null 0 -820.63 3.56957 null null null null cpd16269 MNXM12158 3hibut M_3_Hydroxy_isobutyrate C4H7O3 103 ModelSEED -1 1 0 null 0 -121.55 0.266825 null null null null cpd16270 MNXM13749 rmmsa M_R_Methylmalonate_semialdehyde C4H5O3 101 ModelSEED -1 1 0 null 0 -112.07 0.27296 null null null O=C[C@H](C(=O)[O-])C VOKUMXABRRXHAR-GSVOUGTGSA-M InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/p-1/t3-/m1/s1 C21030 CPD-12177 cpd16271 MNXM12179 tmmp1 M_trehalose_mycolate_phosphate_2_cyclopropanated_rings C90H172O16P 1539 ModelSEED -1 1 0 null 0 -498.64 7.76969 null null null null cpd16272 MNXM12178 tmmp2 M_trehalose_methoxy_mycolate_phosphate_2_cyclopropanated_rings C96H184O16P 1623 ModelSEED -1 1 0 null 0 -488.92 8.1871 null null null null cpd16273 MNXM12177 tmmp3 M_trehalose_methoxy_mycolate_phosphate_1_cyclopropanated_ring C896H185O18P 11256 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null cpd16274 MNXM12173 tmmp4 M_trehalose_keto_mycolate_phosphate_1_cyclopropanated_rings C98H189O18P 1684 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null cpd16275 MNXM12174 tmmp5 M_trehalose_keto_mycolate_phosphate_2_cyclopropanated_rings C98H187O17P 1666 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null cpd16276 MNXM45130 C3a anaphylatoxin C3a anaphylatoxin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C02002 cpd16277 MNXM1924 Fructoselysine 6-phosphate Fructoselysine 6-phosphate C12H25N2O10P 388 ModelSEED 0 1 0 null 0 -460.26 1.30896 null null null O=C([C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)C[NH2+]CCCC[C@@H](C(=O)[O-])[NH3+] ZICZRZZPXBCXCE-AYHFEMFVSA-M 61392;61437 InChI=1S/C12H25N2O10P/c13-7(12(19)20)3-1-2-4-14-5-8(15)10(17)11(18)9(16)6-24-25(21,22)23/h7,9-11,14,16-18H,1-6,13H2,(H,19,20)(H2,21,22,23)/p-1/t7-,9+,10+,11+/m0/s1 C16489 FRUCTOSELYSINE-6-PHOSPHATE cpd16278 MNXM11933 Kaempferol 3-O-beta-D-glucosylgalactoside Kaempferol 3-O-beta-D-glucosylgalactoside C27H30O16 610 ModelSEED 0 1 0 null 0 -463.26 4.3652 null null null OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)[O-])c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O LKZDFKLGDGSGEO-PABQPRPFSA-M 80528 InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/p-1/t14-,15-,17-,18+,20+,21+,22-,25-,26+,27+/m1/s1 C16490 CPD-15105 cpd16279 MNXM11927 Isovitexin 2''-O-arabinoside Isovitexin 2''-O-arabinoside C26H28O14 564.4921 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)c1c(=[O+])cc2c(c1[O-])c([O-])cc(o2)c1ccc(cc1)O ACRIYYKEWCXQOS-XAYOXWHSSA-M HMDB37569 75435 InChI=1S/C26H28O14/c27-7-16-20(33)22(35)25(40-26-23(36)19(32)13(31)8-37-26)24(39-16)18-12(30)6-15-17(21(18)34)11(29)5-14(38-15)9-1-3-10(28)4-2-9/h1-6,13,16,19-20,22-28,30-36H,7-8H2/p-1/t13-,16+,19-,20+,22-,23+,24-,25+,26-/m0/s1 C16491 CPD-18156 cpd16280 MNXM92052 8-C-Glucosylnaringenin 8-C-Glucosylnaringenin C21H21O10 433 ModelSEED -1 1 0 null 0 -279.87 3.31913 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1O[CH](CC2=O)c1ccc(cc1)O)O VPQWOQSQAVBHEV-GJNDOSSTSA-N InChI=1S/C21H22O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-5,13-14,17-19,21-25,27-29H,6-7H2/t13?,14-,17-,18+,19-,21+/m1/s1 C16492 cpd16281 MNXM6663 3beta,5beta-Ketodiol 3beta,5beta-Ketodiol C27H44O3 416 ModelSEED 0 1 0 null 0 -67.25 9.47511 null null null CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)CC[C@@H](C2)O)O)C)C FADCOUQPHXGWQS-ZCDXYYCTSA-N 19290 InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)20-11-14-27(30)22-16-24(29)23-15-19(28)9-12-25(23,4)21(22)10-13-26(20,27)5/h16-21,23,28,30H,6-15H2,1-5H3/t18-,19+,20-,21+,23+,25-,26-,27-/m1/s1 C16493 CPD-15499 cpd16282 MNXM6852 2,22-Dideoxyecdysone 2,22-Dideoxyecdysone C27H44O4 432 ModelSEED 0 1 0 null 0 -106.71 9.48028 null null null O[C@H]1CC[C@]2([C@@H](C1)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@@H](CCCC(O)(C)C)C)C)C CRCTVUFFBCIURJ-DJHAZVFJSA-N 80530 InChI=1S/C27H44O4/c1-17(7-6-11-24(2,3)30)19-10-14-27(31)21-16-23(29)22-15-18(28)8-12-25(22,4)20(21)9-13-26(19,27)5/h16-20,22,28,30-31H,6-15H2,1-5H3/t17-,18+,19-,20+,22+,25-,26-,27-/m1/s1 C16494 CPD-15498 cpd16283 MNXM6701 2-Deoxyecdysone 2-Deoxyecdysone C27H44O5 448 ModelSEED 0 1 0 null 0 -144.75 9.4878 null null null O[C@H]1CC[C@]2([C@@H](C1)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@@H]([C@@H](CCC(O)(C)C)O)C)C)C CRAPXAGGASWTPU-VQOIUDCISA-N 19566 InChI=1S/C27H44O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21-22,28-29,31-32H,6-14H2,1-5H3/t16-,17-,18+,19-,21-,22+,25+,26+,27+/m0/s1 C16495 CPD-15497 cpd16284 MNXM10006 3-Epiecdysone 3-Epiecdysone C27H44O6 464 ModelSEED 0 1 0 null 0 -184.59 9.46581 null null null O[C@@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@H](C2)O)O)C)CCC(O)(C)C UPEZCKBFRMILAV-LVRQXCCVSA-N 80531 InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22-,23-,25+,26+,27+/m0/s1 C16496 CPD-15607 cpd16285 MNXM6790 3-Dehydro-2-deoxyecdysone 3-Dehydro-2-deoxyecdysone C27H42O5 446 ModelSEED 0 1 0 null 0 -138.19 9.48805 null null null O=C1CC[C@]2([C@@H](C1)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@@H]([C@@H](CCC(O)(C)C)O)C)C)C PDQPHVPWJVSDEA-IHTFJKPZSA-N 80532 InChI=1S/C27H42O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-16,18-19,21-22,29,31-32H,6-14H2,1-5H3/t16-,18+,19-,21-,22+,25+,26+,27+/m0/s1 C16497 CPD-15506 cpd16286 MNXM6664 2,22-Dideoxy-3-dehydroecdysone 2,22-Dideoxy-3-dehydroecdysone C27H42O4 430 ModelSEED 0 1 0 null 0 -100.15 9.4822 null null null O=C1CC[C@]2([C@@H](C1)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@@H](CCCC(O)(C)C)C)C)C ADJIOBLYKGQIDH-NOVLVJNXSA-N 80533 InChI=1S/C27H42O4/c1-17(7-6-11-24(2,3)30)19-10-14-27(31)21-16-23(29)22-15-18(28)8-12-25(22,4)20(21)9-13-26(19,27)5/h16-17,19-20,22,30-31H,6-15H2,1-5H3/t17-,19-,20+,22+,25-,26-,27-/m1/s1 C16498 CPD-15505 cpd16287 MNXM9923 26-Hydroxyecdysone 26-Hydroxyecdysone C27H44O7 480 ModelSEED 0 1 0 null 0 -220.82 9.47142 null null null OCC(CC[C@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)C)O)(O)C CHEZKCVMQIAGLX-PBUSDRRUSA-N 80534 InChI=1S/C27H44O7/c1-15(20(29)7-8-24(2,33)14-28)16-6-10-27(34)18-11-21(30)19-12-22(31)23(32)13-25(19,3)17(18)5-9-26(16,27)4/h11,15-17,19-20,22-23,28-29,31-34H,5-10,12-14H2,1-4H3/t15-,16+,17-,19-,20+,22+,23-,24?,25+,26+,27+/m0/s1 C16499 cpd16288 MNXM9899 20,26-Dihydroxyecdysone 20,26-Dihydroxyecdysone C27H44O8 496 ModelSEED 0 1 0 null 0 -260.28 9.49265 null null null OCC(CC[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O)(O)C RRCGNPRHZQPOOT-FFBSXHGNSA-N 19793 InChI=1S/C27H44O8/c1-23(33,14-28)8-7-22(32)26(4,34)21-6-10-27(35)16-11-18(29)17-12-19(30)20(31)13-24(17,2)15(16)5-9-25(21,27)3/h11,15,17,19-22,28,30-35H,5-10,12-14H2,1-4H3/t15-,17-,19+,20-,21-,22+,23?,24+,25+,26+,27+/m0/s1 C16500 CPD-15601 cpd16289 MNXM92311 Farnesal Farnesal C15H24O 220 ModelSEED 0 1 0 null 0 45.43 1.52385 null null null null cpd16290 MNXM3989 Farnesoic acid Farnesoic acid C15H23O2 235 ModelSEED -1 1 0 null 0 -7.27 1.51906 null null null C/C(=C\CC/C(=C/C(=O)[O-])/C)/CCC=C(C)C WJHFZYAELPOJIV-IJFRVEDASA-M 36969;83276;84162 InChI=1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)/p-1/b13-9+,14-11+ C16502 CPD-12585 cpd16291 MNXM5369 Methyl farnesoate Methyl farnesoate C16H26O2 250 ModelSEED 0 1 0 null 0 -3.12 1.60632 null null null COC(=O)/C=C(/CC/C=C(/CCC=C(C)C)\C)\C NWKXNIPBVLQYAB-VDQVFBMKSA-N 80535 InChI=1S/C16H26O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h8,10,12H,6-7,9,11H2,1-5H3/b14-10+,15-12+ C16503 CPD-12586 cpd16292 MNXM3627 Juvenile hormone III acid Juvenile hormone III acid C15H23O3 251 ModelSEED -1 1 0 null 0 -45.96 2.16998 null null null C/C(=C\CC/C(=C/C(=O)[O-])/C)/CC[C@H]1OC1(C)C DIAZNFMKLJLDNM-AQAKBEBOSA-M 80536;83274 InChI=1S/C15H24O3/c1-11(8-9-13-15(3,4)18-13)6-5-7-12(2)10-14(16)17/h6,10,13H,5,7-9H2,1-4H3,(H,16,17)/p-1/b11-6+,12-10+/t13-/m1/s1 C16504 CPD-12750 cpd16293 MNXM5354 (10S)-Juvenile hormone III diol (10S)-Juvenile hormone III diol C16H28O4 284 ModelSEED 0 1 0 null 0 -102.42 1.29883 null null null COC(=O)/C=C(/CC/C=C(/CC[C@@H](C(O)(C)C)O)\C)\C MBJDYYPZJXVUHJ-RATZTOCSSA-N 80537 InChI=1S/C16H28O4/c1-12(9-10-14(17)16(3,4)19)7-6-8-13(2)11-15(18)20-5/h7,11,14,17,19H,6,8-10H2,1-5H3/b12-7+,13-11+/t14-/m0/s1 C16505 cpd16294 MNXM6495 (10S)-Juvenile hormone III acid diol (10S)-Juvenile hormone III acid diol C15H25O4 269 ModelSEED -1 1 0 null 0 -106.57 1.18923 null null null C/C(=C\CC/C(=C/C(=O)[O-])/C)/CC[C@@H](C(O)(C)C)O UULZSWLWBGEDTD-WGRJTNITSA-M 80538 InChI=1S/C15H26O4/c1-11(8-9-13(16)15(3,4)19)6-5-7-12(2)10-14(17)18/h6,10,13,16,19H,5,7-9H2,1-4H3,(H,17,18)/p-1/b11-6+,12-10+/t13-/m0/s1 C16506 cpd16295 MNXM9377 (10S)-Juvenile hormone III diol phosphate (10S)-Juvenile hormone III diol phosphate C16H28O7P 363 ModelSEED -1 1 0 null 0 -314.92 1.2902 null null null COC(=O)/C=C(/CC/C=C(/CC[C@@H](C(O)(C)C)OP(=O)([O-])[O-])\C)\C JDMJTZPURCXYDX-RATZTOCSSA-L 80539 InChI=1S/C16H29O7P/c1-12(7-6-8-13(2)11-15(17)22-5)9-10-14(16(3,4)18)23-24(19,20)21/h7,11,14,18H,6,8-10H2,1-5H3,(H2,19,20,21)/p-2/b12-7+,13-11+/t14-/m0/s1 C16507 cpd16296 MNXM9686 12-trans-Hydroxy juvenile hormone III 12-trans-Hydroxy juvenile hormone III C16H26O4 282 ModelSEED 0 1 0 null 0 -78.04 2.22707 null null null COC(=O)/C=C(/CC/C=C(/CC[C@H]1O[C@]1(C)CO)\C)\C SQVPMPJSJJNPOS-TWAVMNLWSA-N 80540 InChI=1S/C16H26O4/c1-12(8-9-14-16(3,11-17)20-14)6-5-7-13(2)10-15(18)19-4/h6,10,14,17H,5,7-9,11H2,1-4H3/b12-6+,13-10+/t14-,16-/m1/s1 C16508 cpd16297 MNXM5425 Diketol Diketol C27H42O3 414 ModelSEED 0 1 0 null 0 -60.69 9.47871 null null null CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)CCC(=O)C2)O)C)C AJPPBYXIXOLGAV-QHKDMNIJSA-N 80541 InChI=1S/C27H42O3/c1-17(2)7-6-8-18(3)20-11-14-27(30)22-16-24(29)23-15-19(28)9-12-25(23,4)21(22)10-13-26(20,27)5/h16-18,20-21,23,30H,6-15H2,1-5H3/t18-,20-,21+,23+,25-,26-,27-/m1/s1 C16509 CPD-15500 cpd16298 MNXM8880 C5a anaphylatoxin C5a anaphylatoxin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80542 C16510 MONOMER-12980 cpd16299 MNXM724877 L-Homocysteic acid L-Homocysteic acid C4H8NO5S 182 ModelSEED -1 1 0 null 0 -204.782 0.805398 null null null [O-]C(=O)[C@H](CCS(=O)(=O)[O-])[NH3+] VBOQYPQEPHKASR-VKHMYHEASA-M HMDB02205 132223;80543;90324 InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)/p-1/t3-/m0/s1 C16511 CPD-3739;L-HOMOCYSTEATE cpd16300 MNXM107548 Palmidrol Palmidrol C18H37NO2 299 ModelSEED 0 1 0 null 0 -51.43 1.55562 null null null CCCCCCCCCCCCCCCC(=O)NCCO HXYVTAGFYLMHSO-UHFFFAOYSA-N HMDB02100 71464 InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21) C16512 cpd16301 MNXM6529 Docosapentaenoic acid Docosapentaenoic acid C22H33O2 329 ModelSEED -1 1 0 null 0 57.45 2.57905 null null null CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)[O-] YUFFSWGQGVEMMI-JLNKQSITSA-M HMDB06528 2066764;2066768 53488;77224 InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15- C16513 CPD-13792 cpd16302 MNXM43760 Beta-amyloid protein 40 Beta-amyloid protein 40 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null FEWOUVRMGWFWIH-ILZZQXMPSA-L 64646 InChI=1S/C194H295N53O58S/c1-25-102(19)158(188(299)211-87-143(256)218-124(67-94(3)4)174(285)228-123(62-66-306-24)172(283)241-152(96(7)8)186(297)209-83-140(253)206-84-145(258)240-154(98(11)12)191(302)245-157(101(17)18)193(304)305)247-192(303)159(103(20)26-2)246-162(273)104(21)215-141(254)85-207-164(275)116(47-36-38-63-195)223-181(292)133(77-139(199)252)234-185(296)137(90-249)220-144(257)88-210-187(298)153(97(9)10)242-184(295)135(79-151(269)270)235-170(281)121(56-60-147(261)262)222-161(272)106(23)217-173(284)127(69-107-41-30-27-31-42-107)231-177(288)129(71-109-45-34-29-35-46-109)237-189(300)156(100(15)16)244-183(294)125(68-95(5)6)229-166(277)117(48-37-39-64-196)224-168(279)119(54-58-138(198)251)226-178(289)130(73-111-80-202-91-212-111)233-180(291)132(75-113-82-204-93-214-113)238-190(301)155(99(13)14)243-171(282)122(57-61-148(263)264)227-175(286)126(72-110-50-52-114(250)53-51-110)219-142(255)86-208-165(276)136(89-248)239-182(293)134(78-150(267)268)236-179(290)131(74-112-81-203-92-213-112)232-167(278)118(49-40-65-205-194(200)201)225-176(287)128(70-108-43-32-28-33-44-108)230-169(280)120(55-59-146(259)260)221-160(271)105(22)216-163(274)115(197)76-149(265)266/h27-35,41-46,50-53,80-82,91-106,115-137,152-159,248-250H,25-26,36-40,47-49,54-79,83-90,195-197H2,1-24H3,(H2,198,251)(H2,199,252)(H,202,212)(H,203,213)(H,204,214)(H,206,253)(H,207,275)(H,208,276)(H,209,297)(H,210,298)(H,211,299)(H,215,254)(H,216,274)(H,217,284)(H,218,256)(H,219,255)(H,220,257)(H,221,271)(H,222,272)(H,223,292)(H,224,279)(H,225,287)(H,226,289)(H,227,286)(H,228,285)(H,229,277)(H,230,280)(H,231,288)(H,232,278)(H,233,291)(H,234,296)(H,235,281)(H,236,290)(H,237,300)(H,238,301)(H,239,293)(H,240,258)(H,241,283)(H,242,295)(H,243,282)(H,244,294)(H,245,302)(H,246,273)(H,247,303)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,269,270)(H,304,305)(H4,200,201,205)/p-2/t102-,103-,104-,105-,106-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,152-,153-,154-,155-,156-,157-,158-,159-/m0/s1 C16514 cpd16303 MNXM43761 Beta-amyloid protein 42 Beta-amyloid protein 42 null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null DZHSAHHDTRWUTF-SIQRNXPUSA-L 64647 InChI=1S/C203H311N55O60S/c1-28-106(20)164(195(310)220-91-149(267)228-130(71-98(4)5)181(296)238-129(66-70-319-27)179(294)251-158(100(8)9)193(308)218-87-146(264)215-88-151(269)250-160(102(12)13)198(313)255-163(105(18)19)199(314)258-165(107(21)29-2)200(315)227-112(26)202(317)318)257-201(316)166(108(22)30-3)256-169(284)109(23)224-147(265)89-216-171(286)122(51-40-42-67-204)233-188(303)139(81-145(208)263)244-192(307)143(94-260)230-150(268)92-219-194(309)159(101(10)11)252-191(306)141(83-157(280)281)245-177(292)127(60-64-153(272)273)232-168(283)111(25)226-180(295)133(73-113-45-34-31-35-46-113)241-184(299)135(75-115-49-38-33-39-50-115)247-196(311)162(104(16)17)254-190(305)131(72-99(6)7)239-173(288)123(52-41-43-68-205)234-175(290)125(58-62-144(207)262)236-185(300)136(77-117-84-211-95-221-117)243-187(302)138(79-119-86-213-97-223-119)248-197(312)161(103(14)15)253-178(293)128(61-65-154(274)275)237-182(297)132(76-116-54-56-120(261)57-55-116)229-148(266)90-217-172(287)142(93-259)249-189(304)140(82-156(278)279)246-186(301)137(78-118-85-212-96-222-118)242-174(289)124(53-44-69-214-203(209)210)235-183(298)134(74-114-47-36-32-37-48-114)240-176(291)126(59-63-152(270)271)231-167(282)110(24)225-170(285)121(206)80-155(276)277/h31-39,45-50,54-57,84-86,95-112,121-143,158-166,259-261H,28-30,40-44,51-53,58-83,87-94,204-206H2,1-27H3,(H2,207,262)(H2,208,263)(H,211,221)(H,212,222)(H,213,223)(H,215,264)(H,216,286)(H,217,287)(H,218,308)(H,219,309)(H,220,310)(H,224,265)(H,225,285)(H,226,295)(H,227,315)(H,228,267)(H,229,266)(H,230,268)(H,231,282)(H,232,283)(H,233,303)(H,234,290)(H,235,298)(H,236,300)(H,237,297)(H,238,296)(H,239,288)(H,240,291)(H,241,299)(H,242,289)(H,243,302)(H,244,307)(H,245,292)(H,246,301)(H,247,311)(H,248,312)(H,249,304)(H,250,269)(H,251,294)(H,252,306)(H,253,293)(H,254,305)(H,255,313)(H,256,284)(H,257,316)(H,258,314)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,317,318)(H4,209,210,214)/p-2/t106-,107-,108-,109-,110-,111-,112-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,158-,159-,160-,161-,162-,163-,164-,165-,166-/m0/s1 C16515 cpd16304 MNXM11691 Glucomannan longer by one mannose unit Glucomannan longer by one mannose unit C30H52O26 828 ModelSEED 0 1 0 null 0 -852.2 7.54615 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@H]([C@H]2O)O)O[CH]2[C@@H](CO)O[C@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O FTNIPWXXIGNQQF-RSHRMPGVSA-N InChI=1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17+,18+,19+,20+,21-,22?,23-,24-,25-,26-,27+,28+,29+,30+/m1/s1 C02101 cpd16305 MNXM75150 Phosphomannan Phosphomannan C42H72O39P 1231 ModelSEED -1 1 0 null 0 -1379.96 10.4952 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@H](OP(=O)(OC[C@H]3O[C@H](O)[C@H]([C@H]([C@@H]3O)O)O)[O-])[C@H]([C@H]([C@@H]2O)O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O)O 16178;11118;11119;18841;297 C02347 Phosphomannans cpd16306 MNXM148364 N-(Acetyloxy)benzenamine N-(Acetyloxy)benzenamine C8H9NO2 151 ModelSEED 0 1 0 null 0 -36.85 1.02823 null null null CC(=O)ONc1ccccc1 BJKZXRGDVGYJTP-UHFFFAOYSA-N InChI=1S/C8H9NO2/c1-7(10)11-9-8-5-3-2-4-6-8/h2-6,9H,1H3 C02709 cpd16307 MNXM93107 Acyl-protein thioester Acyl-protein thioester C42H72O39P 1231 ModelSEED -1 1 0 null 0 -1379.96 10.4952 null null null *CCC(=O)SC[C@@H](C(=O)N*)NC(=O)* cpd16308 MNXM93002 5-D-Glutamyl-D-glutamyl-peptide 5-D-Glutamyl-D-glutamyl-peptide C8H9NO2 151 ModelSEED 0 1 0 null 0 -36.85 1.02823 null null null *NC(=O)CC[C@H](C(=O)[O-])NC(=O)CC[C@H](C(=O)[O-])[NH3+] C03933 5-D-GLUTAMYL-D-GLUTAMYL-PEPTIDE cpd16309 MNXM38149 5-Hydroxybenzimidazolylcob(I)amide 5-Hydroxybenzimidazolylcob(I)amide C60H85CoN13O15P 1317 ModelSEED 0 1 0 null 0 10000000 2.43214 null null null null CZOAGDFHXVBGHF-NCVPRIERSA-L 17679;12135;20580;2067;60494 InChI=1S/C60H86N13O15P.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);/q;+1/p-2/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;/m1./s1 C04054 CPD-7162 cpd16310 MNXM5753 Flavonol 3-O-rutinoside Flavonol 3-O-rutinoside C27H30O12 546 ModelSEED 0 1 0 null 0 -308.59 4.17917 null null null O[C@@H]1[C@@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)Oc1c(oc2c(c1=O)cccc2)c1ccccc1 17952;14266;24050;5084 C04194 Flavonol-3-O-L-Rham-16-D-Glus cpd16311 MNXM4720 N-Benzoyl-4-methoxyanthranilate N-Benzoyl-4-methoxyanthranilate C15H12NO4 270 ModelSEED -1 1 0 null 0 -78.01 1.92297 null null null null NZSBJWOTLHVBNU-UHFFFAOYSA-M 28609;7248;36564;12590;21677 InChI=1S/C15H13NO4/c1-20-11-7-8-12(15(18)19)13(9-11)16-14(17)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)(H,18,19)/p-1 C04208 N-BENZOYL-4-METHOXYANTHRANILATE cpd16312 MNXM93261 Co-Methyl-Co-5-hydroxybenzimidazolylcobamide Co-Methyl-Co-5-hydroxybenzimidazolylcobamide C61H88CoN13O15P 1332 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H]([C@@H]([C@@H]1OP(=O)(O[CH](CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[CH]2N(/C/1=C(/C)\C1=[NH+]/C(=C\C3=[NH+]/C(=C(\C4=[NH+][C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)/C)/[C@@]([C@@H]3CCC(=O)N)(C)CC(=O)N)/C([C@@H]1CCC(=O)N)(C)C)[Co+]C)C)[O-])O)n1cnc2c1ccc(c2)O GPIQMFWTPIIDJD-WJVMIFTRSA-N InChI=1S/C60H86N13O15P.CH4.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);1H4;/q;;+2/t28?,32-,33-,34-,35+,39-,50-,51-,54?,55+,57-,58+,59+,60+;;/m1../s1 cpd16313 MNXM13252 Variant-surface-glycoprotein 1,2-dimyristyl-sn-phosphatidylinositol Variant-surface-glycoprotein 1,2-dimyristyl-sn-phosphatidylinositol C60H85CoN13O15P 1317 ModelSEED 0 1 0 null 0 10000000 2.35569 null null null CCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2[NH3+])O)O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O[C@H]3O[C@H](COCCNC(=O)[C@@H](NC(=O)[C@@H]([NH3+])*)*)[C@H]([C@@H]([C@@H]3O)O)O)O)O)[C@H]([C@@H]([C@@H]2O)O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O[C@H]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O)O)O)O)O)[C@@H]([C@@H]([C@H]2O[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)O)O)O)[C@@H](O)[C@@H]([C@H]([C@H]1O)O)O)[O-])COC(=O)CCCCCCCCCCCCC 18214;15304;9934 C04848 cpd16314 MNXM60145 LPP LPP C10H18O7P2 312 ModelSEED -2 1 0 null 0 -414.42 0.868084 null null null C=CC(OP(=O)(OP(=O)(O)[O-])[O-])(CCC=C(C)C)C UOJPTUWXHXNLDB-UHFFFAOYSA-K 6468 InChI=1S/C10H20O7P2/c1-5-10(4,8-6-7-9(2)3)16-19(14,15)17-18(11,12)13/h5,7H,1,6,8H2,2-4H3,(H,14,15)(H2,11,12,13)/p-3 C05308 cpd16315 MNXM6923 5-Hydroxy-2,4-dioxopentanoate 5-Hydroxy-2,4-dioxopentanoate C5H5O5 145 ModelSEED -1 1 0 null 0 -175.7 0.471298 null null null null PHPQIPPBBQUFII-UHFFFAOYSA-M 28679;18580;230;86000;86001 InChI=1S/C5H6O5/c6-2-3(7)1-4(8)5(9)10/h6H,1-2H2,(H,9,10)/p-1 C05406 5-OH-2-4-DIOXOPENTANOATE cpd16316 MNXM6914 5,6alpha-Epoxy-5alpha-cholestane 5,6alpha-Epoxy-5alpha-cholestane C27H46O 386 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]2[C@@]3([C@]1(C)CCCC3)O2)C)C OJFSRAVBTAGBIM-UXWTYBCRSA-N 27634;2004;20517 InChI=1S/C27H46O/c1-18(2)9-8-10-19(3)21-11-12-22-20-17-24-27(28-24)15-7-6-14-26(27,5)23(20)13-16-25(21,22)4/h18-24H,6-17H2,1-5H3/t19-,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1 C05423 cpd16317 MNXM6941 5alpha-Cholestan-5alpha,6beta-diol 5alpha-Cholestan-5alpha,6beta-diol C27H48O2 404 ModelSEED 0 1 0 null 0 -51.8 9.68202 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)CCCC2)O)O)C)C HKHHYUSFWJROEJ-MYMLUCEJSA-N 27556;20649;2142 InChI=1S/C27H48O2/c1-18(2)9-8-10-19(3)21-11-12-22-20-17-24(28)27(29)15-7-6-14-26(27,5)23(20)13-16-25(21,22)4/h18-24,28-29H,6-17H2,1-5H3/t19-,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1 C05424 cpd16318 MNXM10124 3-Seleninoalanine 3-Seleninoalanine C3H7NO4Se 200 ModelSEED 2 1 0 null 0 10000000 0.868084 null null null O[Se](=O)C[C@@H](C(=O)[O-])[NH3+] CNQFMZMZJWKKEH-REOHCLBHSA-M 28454;26631;47676;9094 InChI=1S/C3H7NO4Se/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/p-1/t2-/m0/s1 C05705 cpd16320 MNXM92537 Pentosan Pentosan C5H5O5 145 ModelSEED -1 1 0 null 0 -175.7 0.471298 null null null null C06016 cpd16321 MNXM37130 4,5-Dihydro-5,5-dimethyl-4-(3-oxobutyl)furan-2(3H)-one 4,5-Dihydro-5,5-dimethyl-4-(3-oxobutyl)furan-2(3H)-one C10H16O3 184 ModelSEED 0 1 0 null 0 -91.92 1.03615 null null null CC(=O)CC[CH]1CC(=O)OC1(C)C 27908;1745;20268 C06066 CPD-789 cpd16322 MNXM3254 Dehydro-D-arabinono-1,4-lactone Dehydro-D-arabinono-1,4-lactone C5H5O5 145 ModelSEED -1 1 0 null 0 -158.49 1.48033 null null null OC[C@H]1OC(=O)[CH](C1=O)O ZZZCUOFIHGPKAK-UWTATZPHSA-M 17803;12889;20925;4272;58277 InChI=1S/C5H6O5/c6-1-2-3(7)4(8)5(9)10-2/h2,6-8H,1H2/p-1/t2-/m1/s1 C06316 CPD-1789 cpd16323 MNXM42940 Atovaquone Atovaquone C22H18ClO3 365 ModelSEED -1 1 0 null 0 6.1 2.67511 null null null Clc1ccc(cc1)[C@@H]1CC[C@H](CC1)C1=C(O)C(=O)c2c(C1=O)cccc2 KUCQYCKVKVOKAY-CTYIDZIISA-M HMDB15249 575568;2912 InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/p-1/t13-,15- C06835 cpd16324 MNXM10764 Azathioprine Azathioprine C9H7N7O2S 277 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cn1cnc(c1Sc1ncnc2c1nc[nH]2)N(=O)=O LMEKQMALGUDUQG-UHFFFAOYSA-N HMDB15128 2948 InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) C06837 cpd16325 MNXM5790 Ifosfamide Ifosfamide C7H15Cl2N2O2P 260 ModelSEED 0 1 0 null 0 10000000 1.20493 null null null ClCCNP1(=O)OCCCN1CCCl HOMGKSMUEGBAAB-UHFFFAOYSA-N HMDB15312 5864;219640 InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) C07047 cpd16326 MNXM91637 Lidocaine Lidocaine C14H23N2O 235 ModelSEED 1 1 0 null 0 9.2 1.7636 null null null CC[NH+](CC(=O)Nc1c(C)cccc1C)CC NNJVILVZKWQKPM-UHFFFAOYSA-O HMDB14426 6456 InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)/p+1 C07073 lido cpd16327 MNXM3115 Valproic acid Valproic acid C8H15O2 143 ModelSEED -1 1 0 null 0 -78.84 0.454528 null null null CCCC(C(=O)[O-])CCC NIJJYAXOARWZEE-UHFFFAOYSA-M HMDB01877 39867;115217;39858;9926;60654;68615 InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1 C07185 CPD-19635 cpd16328 MNXM60348 Loracarbef monohydrate Loracarbef monohydrate C16H15ClN3O4 348 ModelSEED -1 1 0 null 0 -66.01 2.02947 null null null [NH3+][C@H](c1ccccc1)C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)[O-])Cl.O GPYKKBAAPVOCIW-HZKXUOCSSA-N 6537 InChI=1S/C16H16ClN3O4.H2O/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8;/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24);1H2/t10?,11-,12?;/m1./s1 C08109 cpd16329 MNXM6908 Doxifluridine Doxifluridine C9H11FN2O5 246 ModelSEED 0 1 0 null 0 10000000 1.48033 null null null C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(F)c(=O)nc1O ZWAOHEXOSAUJHY-ZIYNGMLESA-N HMDB60406 31521;74488 InChI=1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)/t3-,5-,6-,8-/m1/s1 C12739 cpd16330 MNXM3877 6-(2-Amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline- 2,4-dicarboxylate 6-(2-Amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline- 2,4-dicarboxylate C14H12N2O8 336 ModelSEED -2 1 0 null 0 -241.91 2.20998 null null null [O-]C(=O)[CH](CC1=CC2=C(C(=O)C1=O)N[CH](C[CH]2C(=O)[O-])C(=O)[O-])[NH3+] UMYDVEVERVKIFT-UHFFFAOYSA-L 49081;58778 InChI=1S/C14H14N2O8/c15-7(13(21)22)2-4-1-5-6(12(19)20)3-8(14(23)24)16-9(5)11(18)10(4)17/h1,6-8,16H,2-3,15H2,(H,19,20)(H,21,22)(H,23,24)/p-2 C15599 CPD-7244 cpd16331 MNXM3375 trans-Zeatin riboside monophosphate trans-Zeatin riboside monophosphate C15H21N5O8P 430 ModelSEED -1 1 0 null 0 -262.8 3.11826 null null null OC/C(=C/CNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-])/C IRILMCCKFANGJQ-HNNGNKQASA-L 71719;87947 InChI=1S/C15H22N5O8P/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(28-15)5-27-29(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,16,17,18)(H2,24,25,26)/p-2/b8-2+/t9-,11-,12-,15-/m1/s1 C16430 CPD-4206 cpd16332 MNXM5185 Indolylmethylthiohydroximate Indolylmethylthiohydroximate C10H9N2OS 206 ModelSEED -1 1 0 null 0 48.826 3.6028 null null null ONC(=S)Cc1c[nH]c2c1cccc2 NPTAQBFHUNRJAR-UHFFFAOYSA-M 136432;80544 InChI=1S/C10H10N2OS/c13-12-10(14)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11,13H,5H2,(H,12,14)/p-1 C16516 CPD-1861 cpd16333 MNXM5184 Indolylmethyl-desulfoglucosinolate Indolylmethyl-desulfoglucosinolate C16H20N2O6S 368 ModelSEED 0 1 0 null 0 -118.44 3.93795 null null null OC[C@H]1O[C@@H](S/C(=N\O)/Cc2c[nH]c3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O CWNIQCOMWQROPA-PIAXYHQTSA-N 136527;80545 InChI=1S/C16H20N2O6S/c19-7-11-13(20)14(21)15(22)16(24-11)25-12(18-23)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-23H,5,7H2/b18-12-/t11-,13-,14+,15-,16+/m1/s1 C16517 CPD-1862 cpd16334 MNXM3708 S-(Indolylmethylthiohydroximoyl)-L-cysteine S-(Indolylmethylthiohydroximoyl)-L-cysteine C13H15N3O3S 293 ModelSEED 0 1 0 null 0 -24.31 0.454528 null null null O/N=C(/Cc1c[nH]c2c1cccc2)\SC[C@@H](C(=O)[O-])[NH3+] GREVXYZKHGJYAU-HPCMQXCGSA-N 80546 InChI=1S/C13H15N3O3S/c14-10(13(17)18)7-20-12(16-19)5-8-6-15-11-4-2-1-3-9(8)11/h1-4,6,10,15,19H,5,7,14H2,(H,17,18)/b16-12-/t10-/m0/s1 C16518 CPD-7547 cpd16335 MNXM1861 2-Succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate 2-Succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate C14H13O9 325 ModelSEED -3 1 0 null 0 -281.86 1.32534 null null null [O-]C(=O)CCC(=O)[C@H]1C=C[C@@H]([C@H]([C@@H]1C(=O)[O-])O)OC(=C)C(=O)[O-] XYCATPIYKOARSZ-OAIFWDMCSA-K 50271;58818 InChI=1S/C14H16O9/c1-6(13(19)20)23-9-4-2-7(8(15)3-5-10(16)17)11(12(9)18)14(21)22/h2,4,7,9,11-12,18H,1,3,5H2,(H,16,17)(H,19,20)(H,21,22)/p-3/t7-,9+,11-,12-/m1/s1 C16519 2sephchc cpd16336 MNXM3288 Isoprene Isoprene C5H8 68 ModelSEED 0 1 0 null 0 37.45 1.2405 null null null C=CC(=C)C RRHGJUQNOFWUDK-UHFFFAOYSA-N 35194 InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3 C16521 CPD-9436 cpd16337 MNXM8271 ETA ETA C20H33O2 305 ModelSEED -1 1 0 null 0 9.49 1.80072 null null null CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)[O-] AHANXAKGNAKFSK-PDBXOOCHSA-M HMDB60039 1498751;5693736;6803745 53460;77223;93118 InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9- C16522 CPD-17320 cpd16338 MNXM3066 3'-N-Debenzoyl-2'-deoxytaxol 3'-N-Debenzoyl-2'-deoxytaxol C40H48NO12 734 ModelSEED 1 1 0 null 0 -363.76 12.5824 null null null O=C(O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[CH]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)C)O)OC(=O)C)C[C@H](c1ccccc1)[NH3+] YNAFMBLTFSPCAE-ZPROQBANSA-O 74030;79186 InChI=1S/C40H47NO12/c1-21-27(51-30(45)17-26(41)24-13-9-7-10-14-24)19-40(48)35(52-36(47)25-15-11-8-12-16-25)33-38(6,28(44)18-29-39(33,20-49-29)53-23(3)43)34(46)32(50-22(2)42)31(21)37(40,4)5/h7-16,26-29,32-33,35,44,48H,17-20,41H2,1-6H3/p+1/t26-,27+,28+,29-,32-,33?,35+,38-,39+,40-/m1/s1 C16523 cpd16339 MNXM3067 3'-N-Debenzoyltaxol 3'-N-Debenzoyltaxol C40H48NO13 750 ModelSEED 1 1 0 null 0 -401.8 12.5881 null null null CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([CH]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)[NH3+])O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C DLACRDONFBNRSP-KWIOUIIFSA-O 63862;63863 InChI=1S/C40H47NO13/c1-20-25(52-36(48)30(45)29(41)23-13-9-7-10-14-23)18-40(49)34(53-35(47)24-15-11-8-12-16-24)32-38(6,26(44)17-27-39(32,19-50-27)54-22(3)43)33(46)31(51-21(2)42)28(20)37(40,4)5/h7-16,25-27,29-32,34,44-45,49H,17-19,41H2,1-6H3/p+1/t25-,26-,27+,29-,30+,31+,32-,34-,38+,39-,40+/m0/s1 C16524 CPD-9203 cpd16340 MNXM11473 Icosadienoic acid Icosadienoic acid C20H35O2 307 ModelSEED -1 1 0 null 0 -12.87 1.57231 null null null CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)[O-] XSXIVVZCUAHUJO-HZJYTTRNSA-M HMDB05060 73731;77220 InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9- C16525 CPD-17188 cpd16341 MNXM7404 Icosenoic acid Icosenoic acid C20H37O2 309 ModelSEED -1 1 0 null 0 -35.23 1.49396 null null null CCCCCCCC/C=C\CCCCCCCCCC(=O)[O-] BITHHVVYSMSWAG-KTKRTIGZSA-M HMDB02231 32425;32426 InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/p-1/b10-9- C16526 CPD-12189 cpd16342 MNXM5042 Adrenic acid Adrenic acid C22H35O2 331 ModelSEED -1 1 0 null 0 35.09 2.20961 null null null CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)[O-] TWSWSIQAPQLDBP-CGRWFSSPSA-M HMDB02226;HMDB62580 2046060 131693;53487;77225 InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/p-1/b7-6+,10-9+,13-12+,16-15+ C16527 CPD-17322 cpd16343 MNXM10780 Behenoyl-CoA Behenoyl-CoA C43H74N7O17P3S 1086 ModelSEED -4 1 0 null 0 -753.43 4.17441 null null null CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O NDDZLVOCGALPLR-GNSUAQHMSA-J HMDB12930 5695963 65059;65088 InChI=1S/C43H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h30-32,36-38,42,53-54H,4-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/t32-,36-,37-,38+,42-/m1/s1 C16528 docoscoa CPD-10279 cpd16344 MNXM11852 Icosenoyl-CoA Icosenoyl-CoA C41H69N7O17P3S 1056 ModelSEED -3 1 0 null 0 -734.31 4.02242 null null null CCCCCCCC/C=C\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O ZDRKXADSROCWCG-FVLDFCIYSA-J HMDB62214 74069;74126 InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,28-30,34-36,40,51-52H,4-10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b12-11-/t30-,34-,35-,36+,40-/m1/s1 C16530 CE5151 CPD-15363 cpd16345 MNXM11430 Docosenoyl-CoA Docosenoyl-CoA C43H73N7O17P3S 1084 ModelSEED -3 1 0 null 0 -731.07 4.10963 null null null CCCCCCCC/C=C\CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O OWGHRDKRIGXBJM-SPZFTOIUSA-J HMDB62217 74068;74106;80548 InChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h11-12,30-32,36-38,42,53-54H,4-10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b12-11-/t32-,36-,37-,38+,42-/m1/s1 C16531 CPD-14293 cpd16346 MNXM13000 Nervonoyl-CoA Nervonoyl-CoA C45H77N7O17P3S 1112 ModelSEED -3 1 0 null 0 -727.83 4.20237 null null null CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O QHZAQVTVYPHLKK-YVBAAGQKSA-J HMDB62221 74128;74142 InChI=1S/C45H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h11-12,32-34,38-40,44,55-56H,4-10,13-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b12-11-/t34-,38-,39-,40+,44-/m1/s1 C16532 CPD-14269 cpd16347 MNXM9691 13,16-Docosadienoic acid 13,16-Docosadienoic acid C22H39O2 335 ModelSEED -1 1 0 null 0 -9.63 1.71309 null null null CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)[O-] HVGRZDASOHMCSK-HZJYTTRNSA-M HMDB61714;HMDB62219 75117;77806 InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10H,2-5,8,11-21H2,1H3,(H,23,24)/p-1/b7-6-,10-9- C16533 cpd16348 MNXM150199 13,16,19-Docosatrienoic acid 13,16,19-Docosatrienoic acid C22H37O2 333 ModelSEED -1 1 0 null 0 12.73 1.90878 null null null CC/C=C/C/C=C/C/C=C/CCCCCCCCCCCC(=O)[O-] WBBQTNCISCKUMU-IUQGRGSQSA-M 80549;92029 InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10H,2,5,8,11-21H2,1H3,(H,23,24)/p-1/b4-3+,7-6+,10-9+ C16534 cpd16349 MNXM64862 Nonadecylic acid Nonadecylic acid C19H37O2 297 ModelSEED -1 1 0 null 0 -59.21 1.50069 null null null CCCCCCCCCCCCCCCCCCC(=O)[O-] ISYWECDDZWTKFF-UHFFFAOYSA-M HMDB00772 39246;78796 InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)/p-1 C16535 CPD-18572 cpd16350 MNXM489761 9E-Heptadecenoic acid 9E-Heptadecenoic acid C17H31O2 267 ModelSEED -1 1 0 null 0 -40.09 1.2495 null null null CCCCCCC/C=C/CCCCCCCC(=O)[O-] QSBYPNXLFMSGKH-CMDGGOBGSA-M HMDB31046 80550 InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h8-9H,2-7,10-16H2,1H3,(H,18,19)/p-1/b9-8+ C16536 cpd16351 MNXM12597 Pentadecylic acid Pentadecylic acid C15H29O2 241 ModelSEED -1 1 0 null 0 -65.69 1.15195 null null null CCCCCCCCCCCCCCC(=O)[O-] WQEPLUUGTLDZJY-UHFFFAOYSA-M HMDB00826 42504;39108;42502;78795 InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)/p-1 C16537 CPD-8462 cpd16352 MNXM3777 1,5-Anhydro-D-mannitol 1,5-Anhydro-D-mannitol C6H12O5 164 ModelSEED 0 1 0 null 0 -178.44 1.37216 null null null OC[C@H]1OC[C@H]([C@H]([C@@H]1O)O)O MPCAJMNYNOGXPB-KVTDHHQDSA-N 49182 InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4-,5-,6-/m1/s1 C16538 CPD-9446 cpd16354 MNXM91114 7-Hydroxychlorophyllide a 7-Hydroxychlorophyllide a C35H33MgN4O6 629 ModelSEED 0 1 0 null 0 10000000 4.02242 null null null COC(=O)C1=C(O)c2c3C1=C1N=C([C@H]([C@@H]1CCC(=O)[O-])C)C=c1n4[Mg]n3c(c2C)C=C2N=C(C=c4c(c1C)C=C)C(=C2CC)CO QCWXXDQFRHDXNM-IEEIVXFASA-N InChI=1S/C35H36N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-13,16,20,31,40H,1,8-10,14H2,2-6H3,(H3,36,37,38,39,41,42,43);/q;+2/t16-,20-,31+;/m0./s1 cpd16355 MNXM90798 Chlorophyllide b Chlorophyllide b C35H31MgN4O6 627 ModelSEED 0 1 0 null 0 10000000 4.10963 null null null COC(=O)C1=C(O)c2c3C1=C1N=C([C@H]([C@@H]1CCC(=O)[O-])C)C=c1n4[Mg]n3c(c2C)C=C2N=C(C=c4c(c1C)C=C)C(=C2CC)C=O WSVKRUWOLPKKOO-XXRBRTKDSA-K 38209;58686;83356 InChI=1S/C35H33N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-14,16,20H,1,8-10H2,2-6H3,(H3,36,37,38,39,40,41,42,43);/q-1;+2/p-3/t16-,20-;/m0./s1 C16541 chldb CPD-7014 cpd16356 MNXM10722 APC APC C33H38N4O8 618 ModelSEED 0 1 0 null 0 -111.84 5.40219 null null null CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4c(c3Cn1c2=O)CC)OC(=O)N1CC[CH](CC1)[NH2+]CCCCC(=O)[O-] BSVVZICJFYZDJJ-XIFFEERXSA-N HMDB60661 80551 InChI=1S/C33H38N4O8/c1-3-21-22-15-20(45-32(42)36-13-10-19(11-14-36)34-12-6-5-7-28(38)39)8-9-26(22)35-29-23(21)17-37-27(29)16-25-24(30(37)40)18-44-31(41)33(25,43)4-2/h8-9,15-16,19,34,43H,3-7,10-14,17-18H2,1-2H3,(H,38,39)/t33-/m0/s1 C16542 cpd16357 MNXM5857 NPC NPC C28H31N4O6 519 ModelSEED 1 1 0 null 0 -47.42 5.30595 null null null CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4c(c3Cn1c2=O)CC)OC(=O)N1CC[CH](CC1)[NH3+] APWFTHDYKJHNEV-NDEPHWFRSA-O HMDB60499 80552 InChI=1S/C28H30N4O6/c1-3-17-18-11-16(38-27(35)31-9-7-15(29)8-10-31)5-6-22(18)30-24-19(17)13-32-23(24)12-21-20(25(32)33)14-37-26(34)28(21,36)4-2/h5-6,11-12,15,36H,3-4,7-10,13-14,29H2,1-2H3/p+1/t28-/m0/s1 C16543 cpd16358 MNXM10668 alpha-Hydroxytamoxifen alpha-Hydroxytamoxifen C26H30NO2 388 ModelSEED 1 1 0 null 0 61.93 3.07133 null null null C[NH+](CCOc1ccc(cc1)/C(=C(\c1ccccc1)/[CH](O)C)/c1ccccc1)C BPHFBQJMFWCHGH-QPLCGJKRSA-O HMDB60585 80553 InChI=1S/C26H29NO2/c1-20(28)25(21-10-6-4-7-11-21)26(22-12-8-5-9-13-22)23-14-16-24(17-15-23)29-19-18-27(2)3/h4-17,20,28H,18-19H2,1-3H3/p+1/b26-25- C16544 cpd16359 MNXM3099 Tamoxifen N-oxide Tamoxifen N-oxide C26H29NO2 387 ModelSEED 0 1 0 null 0 10000000 1.50069 null null null CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(=O)(C)C)/c1ccccc1 YAASNACECBQAFW-QPLCGJKRSA-N HMDB60513 217269 63825 InChI=1S/C26H29NO2/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)29-20-19-27(2,3)28/h5-18H,4,19-20H2,1-3H3/b26-25- C16545 cpd16360 MNXM4727 N-Desmethyltamoxifen N-Desmethyltamoxifen C25H28NO 358 ModelSEED 1 1 0 null 0 94.07 2.96884 null null null C[NH2+]CCOc1ccc(cc1)/C(=C(\c1ccccc1)/CC)/c1ccccc1 NYDCDZSEEAUOHN-IZHYLOQSSA-O HMDB13866 80554 InChI=1S/C25H27NO/c1-3-24(20-10-6-4-7-11-20)25(21-12-8-5-9-13-21)22-14-16-23(17-15-22)27-19-18-26-2/h4-17,26H,3,18-19H2,1-2H3/p+1/b25-24- C16546 cpd16361 MNXM6109 Endoxifen Endoxifen C25H28NO2 374 ModelSEED 1 1 0 null 0 54.59 3.02773 null null null C[NH2+]CCOc1ccc(cc1)/C(=C(\c1ccccc1)/CC)/c1ccc(cc1)O MHJBZVSGOZTKRH-IZHYLOQSSA-O HMDB60666 80555 InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/p+1/b25-24- C16547 cpd16362 MNXM12329 N,N-Didesmethyltamoxifen N,N-Didesmethyltamoxifen C24H26NO 344 ModelSEED 1 1 0 null 0 85.52 2.82963 null null null CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCC[NH3+])/c1ccccc1 MCJKBWHDNUSJLW-VHXPQNKSSA-O HMDB61086 80556 InChI=1S/C24H25NO/c1-2-23(19-9-5-3-6-10-19)24(20-11-7-4-8-12-20)21-13-15-22(16-14-21)26-18-17-25/h3-16H,2,17-18,25H2,1H3/p+1/b24-23- C16548 cpd16363 MNXM10666 alpha-Hydroxy-N-desmethyltamoxifen alpha-Hydroxy-N-desmethyltamoxifen C25H28NO2 374 ModelSEED 1 1 0 null 0 56.03 2.96896 null null null C[NH2+]CCOc1ccc(cc1)/C(=C(\c1ccccc1)/[CH](O)C)/c1ccccc1 GREXPZNIZPCGIV-IZHYLOQSSA-O HMDB60668;HMDB61085 80557 InChI=1S/C25H27NO2/c1-19(27)24(20-9-5-3-6-10-20)25(21-11-7-4-8-12-21)22-13-15-23(16-14-22)28-18-17-26-2/h3-16,19,26-27H,17-18H2,1-2H3/p+1/b25-24- C16549 cpd16364 MNXM7265 3-Dechloroethylifosfamide 3-Dechloroethylifosfamide C5H12ClN2O2P 198 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCCNP1(=O)NCCCO1 DZKGMGPLDJOVCX-UHFFFAOYSA-N HMDB13858;HMDB60881 80558 InChI=1S/C5H12ClN2O2P/c6-2-4-8-11(9)7-3-1-5-10-11/h1-5H2,(H2,7,8,9) C16550 cpd16365 MNXM10616 Alcophosphamide Alcophosphamide C7H17Cl2N2O3P 278 ModelSEED 0 1 0 null 0 10000000 5.40219 null null null OCCCOP(=O)(N(CCCl)CCCl)N BZGFIGVSVQRQBJ-UHFFFAOYSA-N HMDB60432 80559 InChI=1S/C7H17Cl2N2O3P/c8-2-4-11(5-3-9)15(10,13)14-7-1-6-12/h12H,1-7H2,(H2,10,13) C16551 cpd16366 MNXM10824 Nornitrogen mustard Nornitrogen mustard C4H10Cl2N 142 ModelSEED 1 1 0 null 0 -10.97 1.36337 null null null ClCC[NH2+]CCCl TXFLGZOGNOOEFZ-UHFFFAOYSA-O HMDB60688 37599 InChI=1S/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2/p+1 C16552 cpd16367 MNXM5541 4-Hydroxyifosfamide 4-Hydroxyifosfamide C7H15Cl2N2O3P 276 ModelSEED 0 1 0 null 0 10000000 3.07133 null null null ClCCNP1(=O)OCC[CH](N1CCCl)O JHUJMHKRHQPBRG-UHFFFAOYSA-N HMDB13861 80560 InChI=1S/C7H15Cl2N2O3P/c8-2-4-10-15(13)11(5-3-9)7(12)1-6-14-15/h7,12H,1-6H2,(H,10,13) C16553 cpd16368 MNXM10208 4-Ketoifosfamide 4-Ketoifosfamide C7H13Cl2N2O3P 274 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCCNP1(=O)OCCC(=O)N1CCCl PEZLCTIXHCOEOG-UHFFFAOYSA-N HMDB60690 80561 InChI=1S/C7H13Cl2N2O3P/c8-2-4-10-15(13)11(5-3-9)7(12)1-6-14-15/h1-6H2,(H,10,13) C16554 cpd16369 MNXM9813 2-Dechloroethylifosfamide 2-Dechloroethylifosfamide C5H12ClN2O2P 198 ModelSEED 0 1 0 null 0 10000000 2.96884 null null null NP1(=O)OCCCN1CCCl ROGLJLJCDSTWBN-UHFFFAOYSA-N HMDB13859 80562 InChI=1S/C5H12ClN2O2P/c6-2-4-8-3-1-5-10-11(8,7)9/h1-5H2,(H2,7,9) C16555 cpd16370 MNXM4438 Aldoifosfamide Aldoifosfamide C7H15Cl2N2O3P 276 ModelSEED 0 1 0 null 0 10000000 3.02773 null null null ClCCNP(=O)(OCCC=O)NCCCl IPTJZZUYNOWWHM-UHFFFAOYSA-N HMDB60588 80563 InChI=1S/C7H15Cl2N2O3P/c8-2-4-10-15(13,11-5-3-9)14-7-1-6-12/h6H,1-5,7H2,(H2,10,11,13) C16556 cpd16371 MNXM10885 Carboxyifosfamide Carboxyifosfamide C7H14Cl2N2O4P 291 ModelSEED -1 1 0 null 0 10000000 2.82963 null null null ClCCNP(=O)(OCCC(=O)[O-])NCCCl DNDBVHDNSYHKLI-UHFFFAOYSA-M HMDB60692 80564 InChI=1S/C7H15Cl2N2O4P/c8-2-4-10-16(14,11-5-3-9)15-6-1-7(12)13/h1-6H2,(H,12,13)(H2,10,11,14)/p-1 C16557 cpd16372 MNXM10615 Alcoifosfamide Alcoifosfamide C7H17Cl2N2O3P 278 ModelSEED 0 1 0 null 0 10000000 2.96896 null null null OCCCOP(=O)(NCCCl)NCCCl JOAQXFLTMDRBOD-UHFFFAOYSA-N HMDB60693 80565 InChI=1S/C7H17Cl2N2O3P/c8-2-4-10-15(13,11-5-3-9)14-7-1-6-12/h12H,1-7H2,(H2,10,11,13) C16558 cpd16373 MNXM11920 Isophosphamide mustard Isophosphamide mustard C4H10Cl2N2O2P 219 ModelSEED -1 1 0 null 0 10000000 10000000 null null null ClCCNP(=O)(NCCCl)[O-] BKCJZNIZRWYHBN-UHFFFAOYSA-M HMDB60691 80566 InChI=1S/C4H11Cl2N2O2P/c5-1-3-7-11(9,10)8-4-2-6/h1-4H2,(H3,7,8,9,10)/p-1 C16559 cpd16374 MNXM6814 3-Hydroxylidocaine 3-Hydroxylidocaine C14H23N2O2 251 ModelSEED 1 1 0 null 0 -30.28 1.92643 null null null CC[NH+](CC(=O)Nc1c(C)ccc(c1C)O)CC PMGUCIDDSCRAMY-UHFFFAOYSA-O HMDB60655 80567 InChI=1S/C14H22N2O2/c1-5-16(6-2)9-13(18)15-14-10(3)7-8-12(17)11(14)4/h7-8,17H,5-6,9H2,1-4H3,(H,15,18)/p+1 C16560 3hlido cpd16375 MNXM4044 Monoethylglycinexylidide Monoethylglycinexylidide C12H19N2O 207 ModelSEED 1 1 0 null 0 1.68 1.55875 null null null CC[NH2+]CC(=O)Nc1c(C)cccc1C WRMRXPASUROZGT-UHFFFAOYSA-O HMDB60656 222828 InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15)/p+1 C16561 meglyxyl cpd16376 MNXM7394 Glutathionylspermine Glutathionylspermine C20H44N7O5S 494 ModelSEED 3 1 0 null 0 -148.204 3.03045 null null null SC[C@@H](C(=O)NCC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] JMWFFJATYDQZCI-HOTGVXAUSA-Q 80568 InChI=1S/C20H41N7O5S/c21-7-3-10-23-8-1-2-9-24-11-4-12-25-18(29)13-26-19(30)16(14-33)27-17(28)6-5-15(22)20(31)32/h15-16,23-24,33H,1-14,21-22H2,(H,25,29)(H,26,30)(H,27,28)(H,31,32)/p+3/t15-,16-/m0/s1 C16562 cpd16377 MNXM7134 Bis(glutathionyl)spermine Bis(glutathionyl)spermine C30H58N10O10S2 782 ModelSEED 2 1 0 null 0 -312.008 4.7966 null null null SC[C@@H](C(=O)NCC(=O)NCCC[NH2+]CCCC[NH2+]CCCNC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)[O-])[NH3+])CS)NC(=O)CC[C@@H](C(=O)[O-])[NH3+] DTLYCKOAJLQYOS-CMOCDZPBSA-P 80569 InChI=1S/C30H56N10O10S2/c31-19(29(47)48)5-7-23(41)39-21(17-51)27(45)37-15-25(43)35-13-3-11-33-9-1-2-10-34-12-4-14-36-26(44)16-38-28(46)22(18-52)40-24(42)8-6-20(32)30(49)50/h19-22,33-34,51-52H,1-18,31-32H2,(H,35,43)(H,36,44)(H,37,45)(H,38,46)(H,39,41)(H,40,42)(H,47,48)(H,49,50)/p+2/t19-,20-,21-,22-/m0/s1 C16563 cpd16378 MNXM10826 Bis(glutathionyl)spermine disulfide Bis(glutathionyl)spermine disulfide C30H56N10O10S2 780 ModelSEED 2 1 0 null 0 -304.83 4.77801 null null null O=C(N[C@H]1CSSC[C@H](NC(=O)CC[C@@H](C(=O)[O-])[NH3+])C(=O)NCC(=O)NCCC[NH2+]CCCC[NH2+]CCCNC(=O)CNC1=O)CC[C@@H](C(=O)[O-])[NH3+] DPWWQTWIXQZMCE-CMOCDZPBSA-P 80570 InChI=1S/C30H54N10O10S2/c31-19(29(47)48)5-7-23(41)39-21-17-51-52-18-22(40-24(42)8-6-20(32)30(49)50)28(46)38-16-26(44)36-14-4-12-34-10-2-1-9-33-11-3-13-35-25(43)15-37-27(21)45/h19-22,33-34H,1-18,31-32H2,(H,35,43)(H,36,44)(H,37,45)(H,38,46)(H,39,41)(H,40,42)(H,47,48)(H,49,50)/p+2/t19-,20-,21-,22-/m0/s1 C16564 cpd16379 MNXM6170 Aminopropylcadaverine Aminopropylcadaverine C8H24N3 162 ModelSEED 3 1 0 null 0 6.41 1.20707 null null null [NH3+]CCCCC[NH2+]CCC[NH3+] QZBYOYPROVGOGE-UHFFFAOYSA-Q HMDB12189 64858;64860 InChI=1S/C8H21N3/c9-5-2-1-3-7-11-8-4-6-10/h11H,1-10H2/p+3 C16565 na15dap CPD0-1065 cpd16380 MNXM5772 Glutathionylaminopropylcadaverine Glutathionylaminopropylcadaverine C18H38N6O5S 450 ModelSEED 2 1 0 null 0 -157.394 2.52047 null null null SC[C@@H](C(=O)NCC(=O)NCCC[NH2+]CCCCC[NH3+])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] OPWUFXYXNVOKQD-KBPBESRZSA-P 80571 InChI=1S/C18H36N6O5S/c19-7-2-1-3-8-21-9-4-10-22-16(26)11-23-17(27)14(12-30)24-15(25)6-5-13(20)18(28)29/h13-14,21,30H,1-12,19-20H2,(H,22,26)(H,23,27)(H,24,25)(H,28,29)/p+2/t13-,14-/m0/s1 C16566 cpd16381 MNXM5786 Homotrypanothione Homotrypanothione C28H52N9O10S2 738 ModelSEED 1 1 0 null 0 -321.198 4.47808 null null null SC[C@@H](C(=O)NCC(=O)NCCCCC[NH2+]CCCNC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)[O-])[NH3+])CS)NC(=O)CC[C@@H](C(=O)[O-])[NH3+] XMVRDWGUVWNOBX-MUGJNUQGSA-O 80572 InChI=1S/C28H51N9O10S2/c29-17(27(44)45)5-7-21(38)36-19(15-48)25(42)34-13-23(40)32-11-3-1-2-9-31-10-4-12-33-24(41)14-35-26(43)20(16-49)37-22(39)8-6-18(30)28(46)47/h17-20,31,48-49H,1-16,29-30H2,(H,32,40)(H,33,41)(H,34,42)(H,35,43)(H,36,38)(H,37,39)(H,44,45)(H,46,47)/p+1/t17-,18-,19-,20-/m0/s1 C16567 cpd16382 MNXM11829 Homotrypanothione disulfide Homotrypanothione disulfide C28H50N9O10S2 736 ModelSEED 1 1 0 null 0 -314.02 4.45816 null null null O=C1NCCCCC[NH2+]CCCNC(=O)CNC(=O)[C@H](CSSC[C@@H](C(=O)NC1)NC(=O)CC[C@@H](C(=O)[O-])[NH3+])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] RNFGJWAPSRFYAS-MUGJNUQGSA-O 80573 InChI=1S/C28H49N9O10S2/c29-17(27(44)45)5-7-21(38)36-19-15-48-49-16-20(37-22(39)8-6-18(30)28(46)47)26(43)35-14-24(41)33-12-4-10-31-9-2-1-3-11-32-23(40)13-34-25(19)42/h17-20,31H,1-16,29-30H2,(H,32,40)(H,33,41)(H,34,42)(H,35,43)(H,36,38)(H,37,39)(H,44,45)(H,46,47)/p+1/t17-,18-,19-,20-/m0/s1 C16568 cpd16383 MNXM7398 GX GX C10H15N2O 179 ModelSEED 1 1 0 null 0 -8.49 1.25522 null null null [NH3+]CC(=O)Nc1c(C)cccc1C IXYVBZOSGGJWCW-UHFFFAOYSA-O HMDB60679 357241 InChI=1S/C10H14N2O/c1-7-4-3-5-8(2)10(7)12-9(13)6-11/h3-5H,6,11H2,1-2H3,(H,12,13)/p+1 C16569 cpd16384 MNXM10189 3,5-Dimethyl-4-aminophenol 3,5-Dimethyl-4-aminophenol C8H11NO 137 ModelSEED 0 1 0 null 0 -9.1 1.34949 null null null Oc1cc(C)c(c(c1)C)N GCWYXRHXGLFVFE-UHFFFAOYSA-N HMDB60681 55545 InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3 C16570 cpd16385 MNXM14189 2-Amino-3-methylbenzate 2-Amino-3-methylbenzate C20H44N7O5S 494 ModelSEED 3 1 0 null 0 -148.204 1.12007 null null null null cpd16386 MNXM6815 3-Hydroxymonoethylglycinexylidide 3-Hydroxymonoethylglycinexylidide C12H19N2O2 223 ModelSEED 1 1 0 null 0 -37.8 1.74084 null null null CC[NH2+]CC(=O)Nc1c(C)ccc(c1C)O YITCMQBVWIHTTA-UHFFFAOYSA-O HMDB60678 80575 InChI=1S/C12H18N2O2/c1-4-13-7-11(16)14-12-8(2)5-6-10(15)9(12)3/h5-6,13,15H,4,7H2,1-3H3,(H,14,16)/p+1 C16572 cpd16387 MNXM35938 3'-Hydroxyropivacaine 3'-Hydroxyropivacaine C17H26N2O2 290 ModelSEED 0 1 0 null 0 -4.09 1.90369 null null null CCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)ccc(c1C)O IXOVDWXTIIYVOJ-AWEZNQCLSA-O 80576 InChI=1S/C17H26N2O2/c1-4-10-19-11-6-5-7-14(19)17(21)18-16-12(2)8-9-15(20)13(16)3/h8-9,14,20H,4-7,10-11H2,1-3H3,(H,18,21)/p+1/t14-/m0/s1 C16573 cpd16388 MNXM37026 4'-Hydroxyropivacaine 4'-Hydroxyropivacaine C17H26N2O2 290 ModelSEED 0 1 0 null 0 -4.09 1.90369 null null null CCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cc(cc1C)O BWDXZCNWLNJBBI-HNNXBMFYSA-O 80577 InChI=1S/C17H26N2O2/c1-4-8-19-9-6-5-7-15(19)17(21)18-16-12(2)10-14(20)11-13(16)3/h10-11,15,20H,4-9H2,1-3H3,(H,18,21)/p+1/t15-/m0/s1 C16574 cpd16389 MNXM31708 (S)-2',6'-Pipecoloxylidide (S)-2',6'-Pipecoloxylidide C14H20N2O 232 ModelSEED 0 1 0 null 0 19.88 1.68383 null null null O=C([C@@H]1CCCC[NH2+]1)Nc1c(C)cccc1C SILRCGDPZGQJOQ-LBPRGKRZSA-O 80578 InChI=1S/C14H20N2O/c1-10-6-5-7-11(2)13(10)16-14(17)12-8-3-4-9-15-12/h5-7,12,15H,3-4,8-9H2,1-2H3,(H,16,17)/p+1/t12-/m0/s1 C16575 cpd16390 MNXM8946 Norcodeine Norcodeine C17H19NO3 285 ModelSEED 0 1 0 null 0 10000000 4.47808 null null null COc1ccc2c3c1O[C@@H]1[C@@]43CC[NH2+][C@H](C2)[C@@H]4C=C[C@@H]1O HKOIXWVRNLGFOR-KOFBORESSA-O HMDB60657 80579 InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2-5,10-12,16,18-19H,6-8H2,1H3/p+1/t10-,11+,12-,16-,17-/m0/s1 C16576 cpd16391 MNXM11141 Codeine-6-glucuronide Codeine-6-glucuronide C24H28NO9 474 ModelSEED -1 1 0 null 0 10000000 4.45816 null null null COc1ccc2c3c1O[C@@H]1[C@@]43CC[NH+]([C@H](C2)[C@@H]4C=C[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O)C CRWVOYRJXPDBPM-HSCJLHHPSA-N HMDB60464 80580 InChI=1S/C24H29NO9/c1-25-8-7-24-11-4-6-14(32-23-18(28)16(26)17(27)20(34-23)22(29)30)21(24)33-19-13(31-2)5-3-10(15(19)24)9-12(11)25/h3-6,11-12,14,16-18,20-21,23,26-28H,7-9H2,1-2H3,(H,29,30)/t11-,12+,14-,16-,17-,18+,20-,21-,23+,24-/m0/s1 C16577 cpd16392 MNXM8884 Morphine-6-glucuronide Morphine-6-glucuronide C23H26NO9 460 ModelSEED -1 1 0 null 0 10000000 1.25522 null null null O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)[O-])O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2[NH+](CC3)C)ccc1O GNJCUHZOSOYIEC-GAROZEBRSA-N HMDB41937 80581 InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24/h2-5,10-11,13,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,13-,15-,16-,17+,19-,20-,22+,23-/m0/s1 C16578 cpd16393 MNXM9840 2-Hydroxyfelbamate 2-Hydroxyfelbamate C11H14N2O5 254 ModelSEED 0 1 0 null 0 -174.66 1.54032 null null null NC(=O)OCC(c1ccccc1)(COC(=O)N)O VTXNIAJKDLEHGX-UHFFFAOYSA-N HMDB60670 80583 InChI=1S/C11H14N2O5/c12-9(14)17-6-11(16,7-18-10(13)15)8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H2,12,14)(H2,13,15) C16582 cpd16394 MNXM12566 p-Hydroxyfelbamate p-Hydroxyfelbamate C11H14N2O5 254 ModelSEED 0 1 0 null 0 -174.68 1.55551 null null null NC(=O)OCC(c1ccc(cc1)O)COC(=O)N PXBZEVLDFAKFLV-UHFFFAOYSA-N HMDB60669 80584 InChI=1S/C11H14N2O5/c12-10(15)17-5-8(6-18-11(13)16)7-1-3-9(14)4-2-7/h1-4,8,14H,5-6H2,(H2,12,15)(H2,13,16) C16584 cpd16395 MNXM6074 2-Phenyl-1,3-propanediol monocarbamate 2-Phenyl-1,3-propanediol monocarbamate C10H13NO3 195 ModelSEED 0 1 0 null 0 -89.14 1.03968 null null null OC[CH](c1ccccc1)COC(=O)N JQVQIZWJBLGVRW-UHFFFAOYSA-N HMDB60351 80585 InChI=1S/C10H13NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H2,11,13) C16586 cpd16396 MNXM3835 3-Carbamoyl-2-phenylpropionaldehyde 3-Carbamoyl-2-phenylpropionaldehyde C10H11NO3 193 ModelSEED 0 1 0 null 0 -79.66 1.03384 null null null O=C[CH](c1ccccc1)COC(=O)N XUCMSYZLYLONTH-UHFFFAOYSA-N HMDB60366 80586 InChI=1S/C10H11NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-6,9H,7H2,(H2,11,13) C16587 cpd16397 MNXM114286 2-Oxopimelate 2-Oxopimelate C7H8O5 172 ModelSEED -2 1 0 null 0 -185.66 0.488379 null null null [O-]C(=O)CCCCC(=O)C(=O)[O-] HABHUTWTLGRDDU-UHFFFAOYSA-L 72700;72701 InChI=1S/C7H10O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-4H2,(H,9,10)(H,11,12)/p-2 C16588 CPD-291 cpd16398 MNXM2930 2-Oxosuberate 2-Oxosuberate C8H10O5 186 ModelSEED -2 1 0 null 0 -184.04 0.554882 null null null [O-]C(=O)CCCCCC(=O)C(=O)[O-] HAGOOZVJLSSXGZ-UHFFFAOYSA-L 80587 InChI=1S/C8H12O5/c9-6(8(12)13)4-2-1-3-5-7(10)11/h1-5H2,(H,10,11)(H,12,13)/p-2 C16589 CPD-337 cpd16399 MNXM6085 3-Carbamoyl-2-phenylpropionic acid 3-Carbamoyl-2-phenylpropionic acid C10H10NO4 208 ModelSEED -1 1 0 null 0 -132.36 1.02677 null null null [O-]C(=O)[CH](c1ccccc1)COC(=O)N AYRIVCKWIAUVOO-UHFFFAOYSA-M HMDB60367 80589 InChI=1S/C10H11NO4/c11-10(14)15-6-8(9(12)13)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,14)(H,12,13)/p-1 C16591 cpd16400 MNXM8322 Atropaldehyde Atropaldehyde C9H8O 132 ModelSEED 0 1 0 null 0 17.4 1.0558 null null null O=CC(=C)c1ccccc1 ZFBRJUBOJXNIQM-UHFFFAOYSA-N HMDB60671 80590 InChI=1S/C9H8O/c1-8(7-10)9-5-3-2-4-6-9/h2-7H,1H2 C16592 cpd16401 MNXM6882 4-Hydroxy-5-phenyltetrahydro-1,3-oxazin-2-one 4-Hydroxy-5-phenyltetrahydro-1,3-oxazin-2-one C10H11NO3 193 ModelSEED 0 1 0 null 0 -76.16 1.37444 null null null O[CH]1NC(=O)OC[CH]1c1ccccc1 XZZMJRBYVRSAOS-UHFFFAOYSA-N HMDB60389 80593 InChI=1S/C10H11NO3/c12-9-8(6-14-10(13)11-9)7-4-2-1-3-5-7/h1-5,8-9,12H,6H2,(H,11,13) C16595 cpd16402 MNXM6125 5-Phenyl-1,3-oxazinane-2,4-dione 5-Phenyl-1,3-oxazinane-2,4-dione C10H9NO3 191 ModelSEED 0 1 0 null 0 -69.6 1.34852 null null null O=C1NC(=O)OC[CH]1c1ccccc1 YPIQXPKZXKWWSZ-UHFFFAOYSA-N HMDB60400 80594 InChI=1S/C10H9NO3/c12-9-8(6-14-10(13)11-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12,13) C16596 cpd16403 MNXM4151 1-Hydroxypentane-1,2,5-tricarboxylate 1-Hydroxypentane-1,2,5-tricarboxylate C8H9O7 217 ModelSEED -3 1 0 null 0 -275.78 0.538313 null null null null KVEBLTAWTCBJNF-UJURSFKZSA-K 72713;72722 InChI=1S/C8H12O7/c9-5(10)3-1-2-4(7(12)13)6(11)8(14)15/h4,6,11H,1-3H2,(H,9,10)(H,12,13)(H,14,15)/p-3/t4-,6+/m0/s1 C16597 tih2cit CPD-285 cpd16404 MNXM163087 1-Hydroxyhexane-1,2,6-tricarboxylate 1-Hydroxyhexane-1,2,6-tricarboxylate C9H11O7 231 ModelSEED -3 1 0 null 0 -274.16 0.586296 null null null null NLOCBSDWTSPKMJ-CAHLUQPWSA-K 80595 InChI=1S/C9H14O7/c10-6(11)4-2-1-3-5(8(13)14)7(12)9(15)16/h5,7,12H,1-4H2,(H,10,11)(H,13,14)(H,15,16)/p-3/t5-,7+/m0/s1 C16600 cpd16405 MNXM5471 2-Hydroxycarbamazepine 2-Hydroxycarbamazepine C15H12N2O2 252 ModelSEED 0 1 0 null 0 1.46 3.00828 null null null Oc1ccc2c(c1)C=Cc1c(N2C(=O)N)cccc1 VPZIYMMSJFWLSP-UHFFFAOYSA-N HMDB60651 80596 InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) C16601 cpd16406 MNXM6810 3-Hydroxycarbamazepine 3-Hydroxycarbamazepine C15H12N2O2 252 ModelSEED 0 1 0 null 0 1.46 3.00828 null null null Oc1ccc2c(c1)N(C(=O)N)c1ccccc1C=C2 QQCFBZCATDIWTH-UHFFFAOYSA-N HMDB60653 80597 InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) C16602 cpd16407 MNXM5437 2,3-Dihydroxycarbamazepine 2,3-Dihydroxycarbamazepine C15H12N2O3 268 ModelSEED 0 1 0 null 0 -38.02 3.02145 null null null NC(=O)N1c2cc(O)c(cc2C=Cc2c1cccc2)O YITIUNLDWDJVSI-UHFFFAOYSA-N HMDB60673 80598 InChI=1S/C15H12N2O3/c16-15(20)17-11-4-2-1-3-9(11)5-6-10-7-13(18)14(19)8-12(10)17/h1-8,18-19H,(H2,16,20) C16603 cpd16408 MNXM6728 2-Hydroxyiminostilbene 2-Hydroxyiminostilbene C14H11NO 209 ModelSEED 0 1 0 null 0 40.5 2.88543 null null null Oc1ccc2c(c1)C=Cc1c(N2)cccc1 FKCUOSGTQJAUQX-UHFFFAOYSA-N HMDB60652 80599 InChI=1S/C14H11NO/c16-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)15-14/h1-9,15-16H C16604 cpd16409 MNXM9927 2H-Dibenz[b,f]azepin-2-one 2H-Dibenz[b,f]azepin-2-one C14H9NO 207 ModelSEED 0 1 0 null 0 59.71 3.2434 null null null O=c1ccc2c(c1)ccc1c(n2)cccc1 CVKDTTCYQAJIAC-UHFFFAOYSA-N HMDB60675 80600 InChI=1S/C14H9NO/c16-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)15-14/h1-9H C16605 cpd16410 MNXM10880 Carbamazepine-o-quinone Carbamazepine-o-quinone C15H10N2O3 266 ModelSEED 0 1 0 null 0 -7.66 3.0883 null null null NC(=O)n1c2cc(=O)c(=O)cc2ccc2c1cccc2 GONNJNYLBPEEPH-UHFFFAOYSA-N HMDB60566 80601 InChI=1S/C15H10N2O3/c16-15(20)17-11-4-2-1-3-9(11)5-6-10-7-13(18)14(19)8-12(10)17/h1-8H,(H2,16,20) C16606 cpd16411 MNXM11122 Citalopram N-oxide Citalopram N-oxide C20H21FN2O2 340 ModelSEED 0 1 0 null 0 10000000 1.34852 null null null N#Cc1ccc2c(c1)COC2(CCCN(=O)(C)C)c1ccc(cc1)F DIOGFDCEWUUSBQ-UHFFFAOYSA-N HMDB60654 80602 InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3 C16607 citalo cpd16412 MNXM5122 Demethylcitalopram Demethylcitalopram C19H20FN2O 311 ModelSEED 1 1 0 null 0 16.31 5.57597 null null null C[NH2+]CCCC1(OCc2c1ccc(c2)C#N)c1ccc(cc1)F PTJADDMMFYXMMG-UHFFFAOYSA-O HMDB14021;HMDB60576 80603 InChI=1S/C19H19FN2O/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,2,9-10,13H2,1H3/p+1 C16608 dmcital cpd16413 MNXM7300 Didemethylcitalopram Didemethylcitalopram C18H18FN2O 297 ModelSEED 1 1 0 null 0 7.76 5.50527 null null null N#Cc1ccc2c(c1)COC2(CCC[NH3+])c1ccc(cc1)F RKUKMUWCRLRPEJ-UHFFFAOYSA-O HMDB60472 80604 InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2/p+1 C16609 ddmcital cpd16414 MNXM11123 Citalopram propionic acid Citalopram propionic acid C18H13FNO3 310 ModelSEED -1 1 0 null 0 -70.71 5.49939 null null null N#Cc1ccc2c(c1)COC2(CCC(=O)[O-])c1ccc(cc1)F JSYNRZJODZWUKX-UHFFFAOYSA-M HMDB60463 80605 InChI=1S/C18H14FNO3/c19-15-4-2-14(3-5-15)18(8-7-17(21)22)16-6-1-12(10-20)9-13(16)11-23-18/h1-6,9H,7-8,11H2,(H,21,22)/p-1 C16610 citalppa cpd16415 MNXM47036 Citalopram alcohol Citalopram alcohol C19H18FNO2 311 ModelSEED 0 1 0 null 0 -25.87 5.50812 null null null OCCCCC1(OCc2c1ccc(c2)C#N)c1ccc(cc1)F PWOQCUKWOSNQHT-UHFFFAOYSA-N 80606 InChI=1S/C19H18FNO2/c20-17-6-4-16(5-7-17)19(9-1-2-10-22)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,1-2,9-10,13H2 C16611 cpd16416 MNXM3565 Citalopram aldehyde Citalopram aldehyde C18H14FNO2 295 ModelSEED 0 1 0 null 0 -18.01 5.50072 null null null O=CCCC1(OCc2c1ccc(c2)C#N)c1ccc(cc1)F BBYAFETUIKMLSF-UHFFFAOYSA-N HMDB60462 80607 InChI=1S/C18H14FNO2/c19-16-5-3-15(4-6-16)18(8-1-9-21)17-7-2-13(11-20)10-14(17)12-22-18/h2-7,9-10H,1,8,12H2 C16612 citalald cpd16417 MNXM8201 6-Thiourate 6-Thiourate C5H4N4O2S 184 ModelSEED 0 1 0 null 0 10000000 2.91724 null null null Oc1nc(=S)c2c([nH]1)[nH]c(=O)[nH]2 SXHQUGJSTGOXMD-UHFFFAOYSA-N HMDB60417;HMDB60601 80608 InChI=1S/C5H4N4O2S/c10-4-6-1-2(7-4)8-5(11)9-3(1)12/h(H4,6,7,8,9,10,11,12) C16613 cpd16418 MNXM1413 6-Methylmercaptopurine 6-Methylmercaptopurine C6H6N4S 166 ModelSEED 0 1 0 null 0 81.93 2.81013 null null null null UIJIQXGRFSPYQW-UHFFFAOYSA-N HMDB60412 158611;76384 28279;26973;29131;9564 InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) C16614 Thiopurine-Methylethers cpd16419 MNXM6953 6-Methylthioinosine-5'-monophosphate 6-Methylthioinosine-5'-monophosphate C11H14N4O7PS 377 ModelSEED -1 1 0 null 0 -254.77 3.10662 null null null CSc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-] BMYFUCYXRGTQQL-IOSLPCCCSA-L HMDB60414 80609 InChI=1S/C11H15N4O7PS/c1-24-10-6-9(12-3-13-10)15(4-14-6)11-8(17)7(16)5(22-11)2-21-23(18,19)20/h3-5,7-8,11,16-17H,2H2,1H3,(H2,18,19,20)/p-2/t5-,7-,8-,11-/m1/s1 C16615 cpd16420 MNXM5568 6-Thioinosine-5'-diphosphate 6-Thioinosine-5'-diphosphate C10H12N4O10P2S 442 ModelSEED -2 1 0 null 0 -468.634 3.08399 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O)[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=S MHJZYMCYLFGDRD-KQYNXXCUSA-K HMDB60660 80610 InChI=1S/C10H14N4O10P2S/c15-6-4(1-22-26(20,21)24-25(17,18)19)23-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)27/h2-4,6-7,10,15-16H,1H2,(H,20,21)(H,11,12,27)(H2,17,18,19)/p-3/t4-,6-,7-,10-/m1/s1 C16616 cpd16421 MNXM6129 6-Thioinosine-5'-triphosphate 6-Thioinosine-5'-triphosphate C10H12N4O13P3S 521 ModelSEED -3 1 0 null 0 -676.634 3.09122 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=S GQNRDWAOABGWGP-KQYNXXCUSA-J HMDB60411;HMDB60790 80611 InChI=1S/C10H15N4O13P3S/c15-6-4(1-24-29(20,21)27-30(22,23)26-28(17,18)19)25-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)31/h2-4,6-7,10,15-16H,1H2,(H,20,21)(H,22,23)(H,11,12,31)(H2,17,18,19)/p-4/t4-,6-,7-,10-/m1/s1 C16617 cpd16422 MNXM6955 6-Thioxanthine 5'-monophosphate 6-Thioxanthine 5'-monophosphate C10H12N4O8PS 379 ModelSEED -1 1 0 null 0 10000000 5.50527 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1[nH]c(=O)nc2S)COP(=O)([O-])[O-] WMRIOGFRJLQENF-UUOKFMHZSA-L HMDB60418 80612 InChI=1S/C10H13N4O8PS/c15-5-3(1-21-23(18,19)20)22-9(6(5)16)14-2-11-4-7(14)12-10(17)13-8(4)24/h2-3,5-6,9,15-16H,1H2,(H2,18,19,20)(H2,12,13,17,24)/p-2/t3-,5-,6-,9-/m1/s1 C16618 6txan5mp cpd16423 MNXM5574 6-Thioguanosine monophosphate 6-Thioguanosine monophosphate C10H13N5O7PS 378 ModelSEED -1 1 0 null 0 10000000 5.49939 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc(N)[nH]c2=S)COP(=O)([O-])[O-] BPZXYEUJBFHASJ-UUOKFMHZSA-L HMDB60415;HMDB60789 80613 InChI=1S/C10H14N5O7PS/c11-10-13-7-4(8(24)14-10)12-2-15(7)9-6(17)5(16)3(22-9)1-21-23(18,19)20/h2-3,5-6,9,16-17H,1H2,(H2,18,19,20)(H3,11,13,14,24)/p-2/t3-,5-,6-,9-/m1/s1 C16619 6tgsnmp cpd16424 MNXM10372 6-Methylthioguanosine monophosphate 6-Methylthioguanosine monophosphate C11H15N5O7PS 392 ModelSEED -1 1 0 null 0 -249.49 3.14582 null null null CSc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-] QJRQZGPABIMRAZ-KQYNXXCUSA-L HMDB60413 80614 InChI=1S/C11H16N5O7PS/c1-25-9-5-8(14-11(12)15-9)16(3-13-5)10-7(18)6(17)4(23-10)2-22-24(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H2,12,14,15)(H2,19,20,21)/p-2/t4-,6-,7-,10-/m1/s1 C16620 cpd16425 MNXM9628 1-Methyl-4-nitroimidazole 1-Methyl-4-nitroimidazole C4H5N3O2 127 ModelSEED 0 1 0 null 0 10000000 5.50072 null null null O=N(=O)c1ncn(c1)C HSCOLDQJZRZQMV-UHFFFAOYSA-N HMDB60659 80615 InChI=1S/C4H5N3O2/c1-6-2-4(5-3-6)7(8)9/h2-3H,1H3 C16621 cpd16426 MNXM12325 Diacetylhydrazine Diacetylhydrazine C4H8N2O2 116 ModelSEED 0 1 0 null 0 -71.7 1.31242 null null null CC(=O)NNC(=O)C ZLHNYIHIHQEHJQ-UHFFFAOYSA-N HMDB60496 80616 InChI=1S/C4H8N2O2/c1-3(7)5-6-4(2)8/h1-2H3,(H,5,7)(H,6,8) C16622 cpd16427 MNXM8768 Isonicotinylglycine Isonicotinylglycine C8H7N2O3 179 ModelSEED -1 1 0 null 0 -67.47 1.56304 null null null O=C(c1ccncc1)NCC(=O)[O-] HKCLSDCBERVTCT-UHFFFAOYSA-M HMDB41912 80617 InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-1-3-9-4-2-6/h1-4H,5H2,(H,10,13)(H,11,12)/p-1 C16623 cpd16428 MNXM11917 Isoniazid pyruvate Isoniazid pyruvate C9H8N3O3 206 ModelSEED -1 1 0 null 0 -43.96 3.59539 null null null O=C(c1ccncc1)N/N=C(/C(=O)[O-])\C ZGGPNDKKJIWQJU-IZZDOVSWSA-M HMDB60664 80618 InChI=1S/C9H9N3O3/c1-6(9(14)15)11-12-8(13)7-2-4-10-5-3-7/h2-5H,1H3,(H,12,13)(H,14,15)/p-1/b11-6+ C16624 cpd16429 MNXM11916 Isoniazid alpha-ketoglutaric acid Isoniazid alpha-ketoglutaric acid C11H9N3O5 263 ModelSEED -2 1 0 null 0 -120.17 3.60316 null null null [O-]C(=O)CC/C(=N\NC(=O)c1ccncc1)/C(=O)[O-] CCBSJXHUMYNUKH-MDWZMJQESA-L HMDB60663 80619 InChI=1S/C11H11N3O5/c15-9(16)2-1-8(11(18)19)13-14-10(17)7-3-5-12-6-4-7/h3-6H,1-2H2,(H,14,17)(H,15,16)(H,18,19)/p-2/b13-8+ C16625 cpd16430 MNXM40532 Albendazole sulfone Albendazole sulfone C12H15N3O4S 297 ModelSEED 0 1 0 null 0 10000000 3.09122 null null null CCCS(=O)(=O)c1ccc2c(c1)[nH]/c(=N\C(=O)OC)/[nH]2 CLSJYOLYMZNKJB-UHFFFAOYSA-N HMDB60561 80620 InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) C16626 cpd16431 MNXM40533 Albendazole-2-aminosulfone Albendazole-2-aminosulfone C10H13N3O2S 239 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCS(=O)(=O)c1ccc2c(c1)nc([nH]2)N WTPBIYSMFKUQKY-UHFFFAOYSA-N 80621 InChI=1S/C10H13N3O2S/c1-2-5-16(14,15)7-3-4-8-9(6-7)13-10(11)12-8/h3-4,6H,2,5H2,1H3,(H3,11,12,13) C16627 cpd16432 MNXM40534 Albendazole-beta-hydroxysulphone Albendazole-beta-hydroxysulphone C12H15N3O5S 313 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)/N=c\1/[nH]c2c([nH]1)cc(cc2)S(=O)(=O)C[CH](O)C HXRHOFREEVMBGY-UHFFFAOYSA-N 80622 InChI=1S/C12H15N3O5S/c1-7(16)6-21(18,19)8-3-4-9-10(5-8)14-11(13-9)15-12(17)20-2/h3-5,7,16H,6H2,1-2H3,(H2,13,14,15,17) C16628 cpd16433 MNXM40535 Albendazole-gamma-hydroxysulphone Albendazole-gamma-hydroxysulphone C12H15N3O5S 313 ModelSEED 0 1 0 null 0 10000000 3.14582 null null null OCCCS(=O)(=O)c1ccc2c(c1)[nH]/c(=N\C(=O)OC)/[nH]2 OZBZMHKHSDPUGF-UHFFFAOYSA-N 80623 InChI=1S/C12H15N3O5S/c1-20-12(17)15-11-13-9-4-3-8(7-10(9)14-11)21(18,19)6-2-5-16/h3-4,7,16H,2,5-6H2,1H3,(H2,13,14,15,17) C16629 cpd16434 MNXM6119 5-Fluorodihydrouracil 5-Fluorodihydrouracil C4H5FN2O2 132 ModelSEED 0 1 0 null 0 10000000 10000000 null null null F[CH]1CNC(=O)NC1=O RAIRJKWTBBDDAR-UHFFFAOYSA-N HMDB60402 80624 InChI=1S/C4H5FN2O2/c5-2-1-6-4(9)7-3(2)8/h2H,1H2,(H2,6,7,8,9) C16630 56dh5flura cpd16435 MNXM7058 2-Fluoro-3-ureidopropionic acid 2-Fluoro-3-ureidopropionic acid C4H6FN2O3 149 ModelSEED -1 1 0 null 0 10000000 1.31242 null null null NC(=O)NC[CH](C(=O)[O-])F FKTHAKABFGARQH-UHFFFAOYSA-M HMDB60435 80625 InChI=1S/C4H7FN2O3/c5-2(3(8)9)1-7-4(6)10/h2H,1H2,(H,8,9)(H3,6,7,10)/p-1 C16631 aflburppa cpd16436 MNXM10663 alpha-Fluoro-beta-alanine alpha-Fluoro-beta-alanine C3H6FNO2 107 ModelSEED 0 1 0 null 0 10000000 1.56304 null null null [O-]C(=O)[CH](C[NH3+])F OJQNRNQELNLWHH-UHFFFAOYSA-N HMDB60434 80626 InChI=1S/C3H6FNO2/c4-2(1-5)3(6)7/h2H,1,5H2,(H,6,7) C16632 aflbala cpd16437 MNXM6921 5-Fluorouridine 5-Fluorouridine C9H11FN2O6 262 ModelSEED 0 1 0 null 0 10000000 3.59539 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(F)c(=O)nc1O FHIDNBAQOFJWCA-UAKXSSHOSA-N HMDB60396 40154;46390;73164 InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1 C16633 CPD0-2367 cpd16438 MNXM6123 5-Fluorouridine monophosphate 5-Fluorouridine monophosphate C9H11FN2O9P 341 ModelSEED -1 1 0 null 0 10000000 3.60316 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cc(F)c(=O)nc1O)COP(=O)([O-])[O-] RNBMPPYRHNWTMA-UAKXSSHOSA-L HMDB60397 40101 InChI=1S/C9H12FN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/p-2/t4-,5-,6-,8-/m1/s1 C16634 5flurimp cpd16439 MNXM6115 5'-Deoxy-5-fluorocytidine 5'-Deoxy-5-fluorocytidine C9H12FN3O4 245 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(F)c(nc1=O)N YSNABXSEHNLERR-ZIYNGMLESA-N HMDB60405 80627 InChI=1S/C9H12FN3O4/c1-3-5(14)6(15)8(17-3)13-2-4(10)7(11)12-9(13)16/h2-3,5-6,8,14-15H,1H3,(H2,11,12,16)/t3-,5-,6-,8-/m1/s1 C16635 cpd16440 MNXM96150 tRNA(Sec) tRNA(Sec) C10H13N3O2S 239 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 5357732 29264 C16636 tRNA-Sec cpd16441 MNXM5554 5-Deoxyribose-1-phosphate 5-Deoxyribose-1-phosphate C5H9O7P 212 ModelSEED -2 1 0 null 0 -357.89 1.28871 null null null C[C@H]1(O[C@H](OP([O-])(=O)[O-])[C@@H]([C@@H]1O)O) XXQFKXPJJNBLSU-TXICZTDVSA-L HMDB60393 58749 InChI=1S/C5H11O7P/c1-2-3(6)4(7)5(11-2)12-13(8,9)10/h2-7H,1H3,(H2,8,9,10)/p-2/t2-,3-,4-,5-/m1/s1 C16637 CPD-15199 cpd16442 MNXM95471 O-Phosphoseryl-tRNA(Sec) O-Phosphoseryl-tRNA(Sec) C12H15N3O5S 313 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OC(=O)[C@H](COP(=O)([O-])[O-])[NH3+])O)*)[O-])O)*)[O-])O)* 80628 C16638 cpd16443 MNXM3548 beta-D-Ribofuranose beta-D-Ribofuranose C5H10O5 150 ModelSEED 0 1 0 null 0 -181.62 1.34975 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)O HMFHBZSHGGEWLO-TXICZTDVSA-N 47002;41023;47001 InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5-/m1/s1 C16639 CPD0-1108 cpd16444 MNXM45189 CAI-1 CAI-1 C13H26O2 214 ModelSEED 0 1 0 null 0 -57.54 0.862337 null null null CCCCCCCCCC(=O)[C@H](CC)O OWRHIIOUJRCXDH-LBPRGKRZSA-N 80629 InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-13(15)12(14)4-2/h12,14H,3-11H2,1-2H3/t12-/m0/s1 C16640 CPD-10786 cpd16445 MNXM4621 Irinotecan Irinotecan C33H38N4O6 586 ModelSEED 0 1 0 null 0 -3.17 5.86877 null null null CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4c(c3Cn1c2=O)CC)OC(=O)N1CC[CH](CC1)[NH+]1CCCCC1 UWKQSNNFCGGAFS-XIFFEERXSA-O HMDB14900 80630;90895 InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/p+1/t33-/m0/s1 C16641 cpd16446 MNXM8883 Morphine-3-glucuronide Morphine-3-glucuronide C23H26NO9 460 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)[O-])Oc1ccc2c3c1O[C@@H]1[C@@]43CC[NH+]([C@H](C2)[C@@H]4C=C[C@@H]1O)C WAEXKFONHRHFBZ-ZXDZBKESSA-N HMDB41936 80631 InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2-5,10-12,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,12-,15-,16-,17+,19-,20-,22+,23-/m0/s1 C16643 cpd16447 MNXM5408 1-(3,4-Dimethoxyphenyl)ethane-1,2-diol 1-(3,4-Dimethoxyphenyl)ethane-1,2-diol C10H14O4 198 ModelSEED 0 1 0 null 0 -94.36 1.36792 null null null OC[CH](c1ccc(c(c1)OC)OC)O KFMXFWBXSCYUCM-UHFFFAOYSA-N 17007;11187;18960;567 InChI=1S/C10H14O4/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5,8,11-12H,6H2,1-2H3 C16644 CPD-5702 cpd16448 MNXM9382 (13Z,16Z)-Docosadi-13,16-enoyl-CoA (13Z,16Z)-Docosadi-13,16-enoyl-CoA C43H71N7O17P3S 1082 ModelSEED -3 1 0 null 0 -708.71 4.10885 null null null CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O ZLXWEKYVHIYDIY-HNHLYTFDSA-J 80632 InChI=1S/C43H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,30-32,36-38,42,53-54H,4-7,10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b9-8-,12-11-/t32-,36-,37-,38?,42-/m1/s1 C16645 cpd16449 MNXM12330 N,N-Diethylglycine N,N-Diethylglycine C6H13NO2 131 ModelSEED 0 1 0 null 0 -70.04 1.22398 null null null CC[NH+](CC(=O)[O-])CC SGXDXUYKISDCAZ-UHFFFAOYSA-N 80633 InChI=1S/C6H13NO2/c1-3-7(4-2)5-6(8)9/h3-5H2,1-2H3,(H,8,9) C16647 degly cpd16450 MNXM6740 4-Ene-VPA 4-Ene-VPA C8H13O2 141 ModelSEED -1 1 0 null 0 -57.14 0.522397 null null null CCC[CH](C(=O)[O-])CC=C UMYDNZXEHYSVFY-UHFFFAOYSA-M HMDB13897 80634 InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,7H,1,4-6H2,2H3,(H,9,10)/p-1 C16648 cpd16451 MNXM6891 4-OH-VPA 4-OH-VPA C8H15O3 159 ModelSEED -1 1 0 null 0 -116.88 0.488607 null null null CCC[CH](C(=O)[O-])C[CH](O)C OASKNPCLIHUTTL-UHFFFAOYSA-M HMDB13900 80635 InChI=1S/C8H16O3/c1-3-4-7(8(10)11)5-6(2)9/h6-7,9H,3-5H2,1-2H3,(H,10,11)/p-1 C16649 cpd16452 MNXM6928 5-OH-VPA 5-OH-VPA C8H15O3 159 ModelSEED -1 1 0 null 0 -115.07 0.50617 null null null CCC[CH](C(=O)[O-])CCCO ZIWBCJXKYKOLJK-UHFFFAOYSA-M HMDB13898 80636 InChI=1S/C8H16O3/c1-2-4-7(8(10)11)5-3-6-9/h7,9H,2-6H2,1H3,(H,10,11)/p-1 C16650 cpd16453 MNXM5527 3-OH-VPA 3-OH-VPA C8H15O3 159 ModelSEED -1 1 0 null 0 -116.88 0.488607 null null null CCC[CH]([CH](CC)O)C(=O)[O-] LLPFTSMZBSRZDV-UHFFFAOYSA-M HMDB13899 80637 InChI=1S/C8H16O3/c1-3-5-6(8(10)11)7(9)4-2/h6-7,9H,3-5H2,1-2H3,(H,10,11)/p-1 C16651 cpd16454 MNXM10120 3-Keto-VPA 3-Keto-VPA C8H13O3 157 ModelSEED -1 1 0 null 0 -108.86 0.430155 null null null CCC[CH](C(=O)CC)C(=O)[O-] PPYHXKUZTSZTQU-UHFFFAOYSA-M HMDB60685 80638 InChI=1S/C8H14O3/c1-3-5-6(8(10)11)7(9)4-2/h6H,3-5H2,1-2H3,(H,10,11)/p-1 C16652 cpd16455 MNXM6738 2-Ene-VPA 2-Ene-VPA C8H13O2 141 ModelSEED -1 1 0 null 0 -58.59 0.632949 null null null CCC/C(=C\CC)/C(=O)[O-] ZKNJEOBYOLUGKJ-FNORWQNLSA-M HMDB13902 80639 InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h5H,3-4,6H2,1-2H3,(H,9,10)/p-1/b7-5+ C16653 cpd16456 MNXM9863 3-Ene-VPA 3-Ene-VPA C8H13O2 141 ModelSEED -1 1 0 null 0 -56.48 0.590208 null null null CCC[CH](C(=O)[O-])/C=C\C WTMAHJABDOHPDJ-HYXAFXHYSA-M HMDB13903 80640 InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,5,7H,4,6H2,1-2H3,(H,9,10)/p-1/b5-3- C16654 cpd16457 MNXM6739 4-Keto-VPA 4-Keto-VPA C8H13O3 157 ModelSEED -1 1 0 null 0 -108.86 0.430155 null null null CCC[CH](C(=O)[O-])CC(=O)C HJRMYVTYHORJKC-UHFFFAOYSA-M HMDB60683 80641 InChI=1S/C8H14O3/c1-3-4-7(8(10)11)5-6(2)9/h7H,3-5H2,1-2H3,(H,10,11)/p-1 C16655 cpd16458 MNXM9894 2,4-Diene-VPA 2,4-Diene-VPA C8H11O2 139 ModelSEED -1 1 0 null 0 -41.71 0.88036 null null null [O-]C(=O)/C(=C/C=C)/CCC UUILWXIBBZVJDU-FNORWQNLSA-M HMDB60682 80642 InChI=1S/C8H12O2/c1-3-5-7(6-4-2)8(9)10/h3,5H,1,4,6H2,2H3,(H,9,10)/p-1/b7-5+ C16656 cpd16459 MNXM9896 2-PSA 2-PSA C7H10O4 158 ModelSEED -2 1 0 null 0 -159.91 0.392369 null null null CCC[CH](C(=O)[O-])CC(=O)[O-] QLTZBYGZXPKHLF-UHFFFAOYSA-L 80643 InChI=1S/C7H12O4/c1-2-3-5(7(10)11)4-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2 C16657 cpd16460 MNXM9895 2-PGA 2-PGA C8H12O4 172 ModelSEED -2 1 0 null 0 -158.29 0.455977 null null null CCC[CH](C(=O)[O-])CCC(=O)[O-] IFNXFIJXYVEYLF-UHFFFAOYSA-L HMDB60684 80644 InChI=1S/C8H14O4/c1-2-3-6(8(11)12)4-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)/p-2 C16658 cpd16461 MNXM9821 EMDP EMDP C19H21N 263 ModelSEED 0 1 0 null 0 88.58 1.79048 null null null CCC1=N[CH](CC1(c1ccccc1)c1ccccc1)C UPZKJIHNKKJIKX-UHFFFAOYSA-O HMDB60672 80646 InChI=1S/C19H21N/c1-3-18-19(14-15(2)20-18,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15H,3,14H2,1-2H3/p+1 C16660 cpd16462 MNXM7473 nor-LAAM nor-LAAM C22H30NO2 340 ModelSEED 1 1 0 null 0 -0.23 1.94929 null null null CC[C@@H](C(c1ccccc1)(c1ccccc1)C[C@@H]([NH2+]C)C)OC(=O)C VWCUGCYZZGRKEE-UWJYYQICSA-O 80647 InChI=1S/C22H29NO2/c1-5-21(25-18(3)24)22(16-17(2)23-4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17,21,23H,5,16H2,1-4H3/p+1/t17-,21-/m0/s1 C16661 cpd16463 MNXM12048 dinor-LAAM dinor-LAAM C21H28NO2 326 ModelSEED 1 1 0 null 0 -8.78 1.71609 null null null CC[C@@H](C(c1ccccc1)(c1ccccc1)C[C@@H]([NH3+])C)OC(=O)C FYQILXMAOLDNOY-JXFKEZNVSA-O 80648 InChI=1S/C21H27NO2/c1-4-20(24-17(3)23)21(15-16(2)22,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16,20H,4,15,22H2,1-3H3/p+1/t16-,20-/m0/s1 C16662 cpd16464 MNXM5967 Tryparedoxin Tryparedoxin C8H13O2 141 ModelSEED -1 1 0 null 0 -58.59 0.632949 null null null null 80649 C16663 cpd16465 MNXM5968 Tryparedoxin disulfide Tryparedoxin disulfide C8H13O2 141 ModelSEED -1 1 0 null 0 -56.48 0.590208 null null null null 80650 C16664 cpd16466 MNXM10717 12-Methyltetradecanoic acid 12-Methyltetradecanoic acid C15H29O2 241 ModelSEED -1 1 0 null 0 -67.5 1.00798 null null null CC[CH](CCCCCCCCCCC(=O)[O-])C XKLJLHAPJBUBNL-UHFFFAOYSA-M 39251 InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/p-1 C16665 CPD-9917 cpd16467 MNXM6475 Vanillylamine Vanillylamine C8H12NO2 154 ModelSEED 1 1 0 null 0 -37.34 1.14173 null null null COc1cc(C[NH3+])ccc1O WRPWWVNUCXQDQV-UHFFFAOYSA-O HMDB12309 46958 InChI=1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3/p+1 C16666 CPD-9327 cpd16468 MNXM6584 1,2-Dimyristyl-sn-glycerol 1,2-Dimyristyl-sn-glycerol C31H60O5 512 ModelSEED 0 1 0 null 0 -152.2 2.4516 null null null CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC)CO JFBCSFJKETUREV-LJAQVGFWSA-N HMDB07008 80651 InChI=1S/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3/t29-/m0/s1 C16667 cpd16469 MNXM95610 Polynucleotide 5'-diphosphate Polynucleotide 5'-diphosphate C8H12O4 172 ModelSEED -2 1 0 null 0 -158.29 0.455977 null null null *[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])COP(=O)(O[C@@H]1[C@@H](COP(=O)(OP(=O)(O)[O-])[O-])O[C@H]([C@@H]1O)*)[O-] 80652 cpd16470 MNXM8096 3,6-Dihydronicotinic acid 3,6-Dihydronicotinic acid C6H6NO2 124 ModelSEED -1 1 0 null 0 -45.53 1.10445 null null null [O-]C(=O)[CH]1C=CCN=C1 PPOLBRYFPXVWHY-UHFFFAOYSA-M 80653 InChI=1S/C6H7NO2/c8-6(9)5-2-1-3-7-4-5/h1-2,4-5H,3H2,(H,8,9)/p-1 C16671 CPD-14074 cpd16471 MNXM114402 Benzylpenicilloic acid Benzylpenicilloic acid C16H18N2O5S 350 ModelSEED -2 1 0 null 0 -143.65 1.51433 null null null O=C(Cc1ccccc1)N[C@@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)[O-])C(=O)[O-] HCYWNSXLUZRKJX-RWMBFGLXSA-M 61220;61222;63418 InChI=1S/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/p-1/t11-,12-,13+/m0/s1 C16672 cpd16472 MNXM59402 Isoglutamine Isoglutamine C5H10N2O3 146 ModelSEED 0 1 0 null 0 -121.69 0.606668 null null null [O-]C(=O)CC[CH](C(=O)N)[NH3+] AEFLONBTGZFSGQ-UHFFFAOYSA-N 21305 InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9) C16673 cpd16473 MNXM5757 Formylisoglutamine Formylisoglutamine C6H9N2O4 173 ModelSEED -1 1 0 null 0 -149.64 0.992504 null null null O=CN[CH](C(=O)N)CCC(=O)[O-] WLTXUKAQFBTJKS-UHFFFAOYSA-M 80654 InChI=1S/C6H10N2O4/c7-6(12)4(8-3-9)1-2-5(10)11/h3-4H,1-2H2,(H2,7,12)(H,8,9)(H,10,11)/p-1 C16674 cpd16474 MNXM12422 N6-Alkylaminopurine-9-beta-D-glucoside N6-Alkylaminopurine-9-beta-D-glucoside C11H14N5O5R 297 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)n1cnc2c1ncnc2N* 80655 C16676 cpd16475 MNXM10631 all-trans-4-Hydroxyretinoic acid all-trans-4-Hydroxyretinoic acid C20H27O3 315 ModelSEED -1 1 0 null 0 -13.71 2.62913 null null null C/C(=C\C=C\C(=C\C(=O)[O-])\C)/C=C/C1=C(C)[CH](O)CCC1(C)C KGUMXGDKXYTTEY-FRCNGJHJSA-M HMDB06254 215584 134178;63795;94464 InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/p-1/b8-6+,10-9+,14-7+,15-13+ C16677 cpd16476 MNXM491200 all-trans-4-Oxoretinoic acid all-trans-4-Oxoretinoic acid C20H25O3 313 ModelSEED -1 1 0 null 0 -8.7 2.66605 null null null C/C(=C\C=C\C(=C\C(=O)[O-])\C)/C=C/C1=C(C)C(=O)CCC1(C)C GGCUJPCCTQNTJF-FRCNGJHJSA-M HMDB06285 134186;80656 InChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/p-1/b8-6+,10-9+,14-7+,15-13+ C16678 cpd16477 MNXM10629 all-trans-18-Hydroxyretinoic acid all-trans-18-Hydroxyretinoic acid C20H27O3 315 ModelSEED -1 1 0 null 0 -10.1 2.65923 null null null OCC1=C(/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C)C(CCC1)(C)C XSJOIRFEYHJNAW-FCKHSPHMSA-M HMDB12452;HMDB61095 80657 InChI=1S/C20H28O3/c1-15(7-5-8-16(2)13-19(22)23)10-11-18-17(14-21)9-6-12-20(18,3)4/h5,7-8,10-11,13,21H,6,9,12,14H2,1-4H3,(H,22,23)/p-1/b8-5+,11-10+,15-7+,16-13+ C16679 cpd16478 MNXM10632 all-trans-5,6-Epoxyretinoic acid all-trans-5,6-Epoxyretinoic acid C20H27O3 315 ModelSEED -1 1 0 null 0 -22.43 6.73591 null null null C/C(=C\C=C\C(=C\C(=O)[O-])\C)/C=C/C12OC2(C)CCCC1(C)C KEEHJLBAOLGBJZ-WEDZBJJJSA-M HMDB12451;HMDB60093 80658 InChI=1S/C20H28O3/c1-15(8-6-9-16(2)14-17(21)22)10-13-20-18(3,4)11-7-12-19(20,5)23-20/h6,8-10,13-14H,7,11-12H2,1-5H3,(H,21,22)/p-1/b9-6+,13-10+,15-8+,16-14+ C16680 CE2953 cpd16479 MNXM2209 9-cis-Retinal 9-cis-Retinal C20H28O 284 ModelSEED 0 1 0 null 0 78.83 2.67757 null null null O=C/C=C(/C=C/C=C(\C=C\C1=C(C)CCCC1(C)C)/C)\C NCYCYZXNIZJOKI-MKOSUFFBSA-N HMDB06218 5362565 78273 InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8-,17-13+ C16681 CPD-13536 cpd16480 MNXM2626 9-cis-Retinol 9-cis-Retinol C20H30O 286 ModelSEED 0 1 0 null 0 70.9 2.66618 null null null OC/C=C(/C=C/C=C(\C=C\C1=C(C)CCCC1(C)C)/C)\C FPIPGXGPPPQFEQ-MKOSUFFBSA-N HMDB06217 78272 InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8-,17-13+ C16682 CPD-13538 cpd16481 MNXM37704 4-Oxoretinol 4-Oxoretinol C20H28O2 300 ModelSEED 0 1 0 null 0 36.07 2.63559 null null null OC/C=C(/C=C/C=C(/C=C/C1=C(C)C(=O)CCC1(C)C)\C)\C PLIUCYCUYQIBDZ-RMWYGNQTSA-N HMDB12329 44597 InChI=1S/C20H28O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,21H,11,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-12+ C16683 cpd16482 MNXM12669 Phosphomannan mannosephosphate Phosphomannan mannosephosphate C6H9N2O4 173 ModelSEED -1 1 0 null 0 -149.64 11.953 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](OC[C@H]3O[C@H](OP(=O)(OC[C@H]4O[C@H](O)[C@H]([C@H]([C@@H]4O)O)O)[O-])[C@H]([C@H]([C@@H]3O)O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O)O)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](COP(=O)(O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)[O-])[C@H]([C@@H]([C@@H]1O)O)O)O OWDWWEADEGAIKR-KVTTWSSHSA-N 80659 InChI=1S/C48H84O47P2/c49-1-9-17(54)26(63)33(70)42(83-9)92-40-31(68)23(60)14(89-48(40)95-97(77,78)80-7-15-21(58)25(62)32(69)41(74)82-15)6-79-46-38(29(66)19(56)11(3-51)86-46)93-47-39(30(67)20(57)12(4-52)87-47)91-44-36(73)37(24(61)13(5-53)84-44)90-43-34(71)28(65)22(59)16(88-43)8-81-96(75,76)94-45-35(72)27(64)18(55)10(2-50)85-45/h9-74H,1-8H2,(H,75,76)(H,77,78)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47-,48-/m1/s1 C16687 cpd16483 MNXM10324 5-L-Glutamyl-D-glutamyl-peptide 5-L-Glutamyl-D-glutamyl-peptide C10H14N3O6R 273 ModelSEED -2 1 0 null 0 10000000 10000000 null null null *NC(=O)CC[C@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] 80660 C16690 cpd16484 MNXM11413 DNA 2,6-diamino-5-formamido-3,4-dihydro-4-oxopyrimidine DNA 2,6-diamino-5-formamido-3,4-dihydro-4-oxopyrimidine C20H27O3 315 ModelSEED -1 1 0 null 0 -13.71 2.62913 null null null O=CNc1c(N[C@H]2C[C@@H]([C@H](O2)COP(=O)(O[C@H]2C[C@@H](O[C@@H]2COP(=O)([O-])[O-])*)[O-])OP(=O)(OC[C@H]2O[C@H](C[C@@H]2O)*)[O-])nc([nH]c1=O)N 80661 C16691 cpd16485 MNXM61121 Mannopine Mannopine C11H22N2O8 310 ModelSEED 0 1 0 null 0 -293.43 1.48015 null null null OC[C@H]([C@H]([C@@H]([C@@H](C[NH2+][C@H](C(=O)[O-])CCC(=O)N)O)O)O)O VPRLICVDSGMIKO-SZWOQXJISA-N 80662 InChI=1S/C11H22N2O8/c12-8(17)2-1-5(11(20)21)13-3-6(15)9(18)10(19)7(16)4-14/h5-7,9-10,13-16,18-19H,1-4H2,(H2,12,17)(H,20,21)/t5-,6+,7+,9+,10+/m0/s1 C16692 CPD-15773 cpd16486 MNXM77048 Plastoquinol Plastoquinol C20H27O3 315 ModelSEED -1 1 0 null 0 -10.1 1.71595 null null null CC(=CCc1cc(O)c(c(c1O)C)C)C WKFUDLTXRQQGHB-UHFFFAOYSA-N 16323;14844;26161;8261 InChI=1S/C13H18O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7,14-15H,6H2,1-4H3 C02185 cpd16487 MNXM723084 Plastoquinone-1 Plastoquinone-1 C13H16O2 204 ModelSEED 0 1 0 null 0 -7.32 1.7145 null null null CC(=CCC1=CC(=O)[CH](C(=C)C1=O)C)C VBFJJMPOYIKNHB-UHFFFAOYSA-N 80663 InChI=1S/C13H16O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7H,6H2,1-4H3 C16694 cpd16488 MNXM18037 Generic lipid content Generic lipid content C20H28O 284 ModelSEED 0 1 0 null 0 78.83 2.67757 null null null null cpd16489 MNXM18268 Gram negative cell wall Gram negative cell wall C20H30O 286 ModelSEED 0 1 0 null 0 70.9 2.66618 null null null null cpd16490 MNXM18269 Gram positive cell wall Gram positive cell wall C20H28O2 300 ModelSEED 0 1 0 null 0 36.07 2.63559 null null null null cpd16491 MNXM531758 Mercury mercaptide Mercury mercaptide HgR2S2 267 ModelSEED 1 1 0 null 0 10000000 11.953 null null null *S[Hg]S* C01731 cpd16492 MNXM12869 Reduced insulin Reduced insulin C10H14N3O6R 273 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null C02288 cpd16493 MNXM33001 4-O-beta-D-Glucosyl-sinapate 4-O-beta-D-Glucosyl-sinapate C17H21O10 385 ModelSEED -1 1 0 null 0 -279.89 2.43214 null null null null KKLWTTVTWMTNBP-KYXYLJOWSA-M InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/p-1/b4-3+/t11-,13-,14+,15-,17+/m1/s1 C02919 1-SINAPOYL-D-GLUCOSE cpd16494 MNXM682 DL-Glyceryl 1-phosphate DL-Glyceryl 1-phosphate C3H8O6P 171 ModelSEED -1 1 0 null 0 -328.68 1.48015 null null null OC[C@@H](COP(=O)([O-])[O-])O AWUCVROLDVIAJX-UHFFFAOYSA-L 14336;231935 InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2 C03189 glyc1p Glycerol-1-phosphate cpd16495 MNXM93742 Oligouronide with 4-deoxy-alpha-L-erythro-hex-4-enopyranuronosyl group Oligouronide with 4-deoxy-alpha-L-erythro-hex-4-enopyranuronosyl group C12H14O12 350 ModelSEED -2 1 0 null 0 -412.77 1.71595 null null null O[C@H]1C=C(O[C@H]([C@H]1O)O[C@@H]1[CH](O[C@H]([C@H]([C@H]1O)O)O)C(=O)[O-])C(=O)[O-] LLVVMXFNKAHVEZ-SJJWUPISSA-L InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/p-2/t2-,4-,5+,6-,7-,8?,11+,12-/m0/s1 C05392 cpd16496 MNXM92633 R-S-Cysteinylglycine R-S-Cysteinylglycine C5H9N2O3RS 204 ModelSEED 0 1 0 null 0 -7.32 1.7145 null null null *SC[C@@H](C(=O)NCC(=O)[O-])[NH3+] C05729 cpd16497 MNXM81222 S-Glutaryldihydrolipoamide-E S-Glutaryldihydrolipoamide-E C53H82O2 750 ModelSEED 0 1 0 null 0 196.92 4.87744 null null null *NC(=O)CCCC[CH](CCSC(=O)CCCC(=O)[O-])S PWTIHZUSTBSVGF-UHFFFAOYSA-M HMDB06832 28391;22047;8958 InChI=1S/C13H23NO4S2/c14-11(15)5-2-1-4-10(19)8-9-20-13(18)7-3-6-12(16)17/h10,19H,1-9H2,(H2,14,15)(H,16,17)/p-1 C06157 HC01712;S_gtrdhdlp cpd16498 MNXM10712 Anhalamine Anhalamine C11H15NO3 209 ModelSEED 0 1 0 null 0 -40.16 1.32613 null null null COc1cc2CC[NH2+]Cc2c(c1OC)O DVQVXTPSJBCBJI-UHFFFAOYSA-O 31543 InChI=1S/C11H15NO3/c1-14-9-5-7-3-4-12-6-8(7)10(13)11(9)15-2/h5,12-13H,3-4,6H2,1-2H3/p+1 C12231 cpd16499 MNXM11699 Glutaral Glutaral C5H8O2 100 ModelSEED 0 1 0 null 0 -55.94 2.02446 null null null O=CCCCC=O SXRSQZLOMIGNAQ-UHFFFAOYSA-N HMDB29599 64276;45072 InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2 C12518 CPD-9052 cpd16501 MNXM9500 (R)-Nicotine (R)-Nicotine C10H14N2 162 ModelSEED 0 1 0 null 0 80.59 1.42686 null null null C[NH+]1CCC[C@@H]1c1cccnc1 SNICXCGAKADSCV-SNVBAGLBSA-O 39162;79008 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m1/s1 C16386 R-NICOTINE cpd16502 MNXM10063 2-Amino-3-methylbenzoate 2-Amino-3-methylbenzoate C8H8NO2 150 ModelSEED -1 1 0 null 0 -50.62 2.11176 null null null [O-]C(=O)c1cccc(c1N)C WNAJXPYVTFYEST-UHFFFAOYSA-M HMDB60680 80574 InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)/p-1 C16571 CPD0-1490 cpd16503 MNXM6387 Plastoquinol-9 Plastoquinol-9 C53H82O2 750 ModelSEED 0 1 0 null 0 196.92 2.13506 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/Cc1cc(O)c(c(c1O)C)C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C IJBLJLREWPLEPB-IQSNHBBHSA-N 28026;26160;8260 InChI=1S/C53H82O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39,54-55H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ C16695 CPD-12829;Plastoquinols cpd16504 MNXM11436 Dolichotheline Dolichotheline C10H17N3O 195 ModelSEED 0 1 0 null 0 7.46 1.32613 null null null CC(CC(=O)NCCc1nc[nH]c1)C IYVCRLBHSDTDKL-UHFFFAOYSA-N 80664 InChI=1S/C10H17N3O/c1-8(2)5-10(14)12-4-3-9-6-11-7-13-9/h6-8H,3-5H2,1-2H3,(H,11,13)(H,12,14) C16696 cpd16505 MNXM5415 1-Indolizidinone 1-Indolizidinone C8H13NO 139 ModelSEED 0 1 0 null 0 3.98 1.93341 null null null O=C1CC[NH+]2[C@H]1CCCC2 GSQLNIVPNDDIHU-ZETCQYMHSA-O 80665 InChI=1S/C8H13NO/c10-8-4-6-9-5-2-1-3-7(8)9/h7H,1-6H2/p+1/t7-/m0/s1 C16697 cpd16506 MNXM3470 2-O-(6-Phospho-alpha-mannosyl)-D-glycerate 2-O-(6-Phospho-alpha-mannosyl)-D-glycerate C9H15O12P 346 ModelSEED -2 1 0 null 0 -530.38 2.15352 null null null null BOLXAGHGKNGVBE-MTXRGOKVSA-K HMDB12152 60331;61001 InChI=1S/C9H17O12P/c10-1-3(8(14)15)20-9-7(13)6(12)5(11)4(21-9)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4-,5-,6+,7+,9+/m1/s1 C16699 man6pglyc CPD0-1063 cpd16507 MNXM2779 34dhbald Protocatechualdehyde C7H5O3 137 ModelSEED -1 1 0 null 0 -70.61 0.885501 null null null O=Cc1ccc(c(c1)O)O IBGBGRVKPALMCQ-UHFFFAOYSA-N HMDB59965 50205 InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H C16700 34dhbald CPD-7616 cpd16508 MNXM7595 Norbelladine Norbelladine C15H18NO3 260 ModelSEED 1 1 0 null 0 -44.43 2.78878 null null null Oc1ccc(cc1)CC[NH2+]Cc1ccc(c(c1)O)O YJYUDTAJVLORNV-UHFFFAOYSA-O 134001;80666 InChI=1S/C15H17NO3/c17-13-4-1-11(2-5-13)7-8-16-10-12-3-6-14(18)15(19)9-12/h1-6,9,16-19H,7-8,10H2/p+1 C16701 CPD-19420 cpd16509 MNXM4996 4'-O-Methylnorbelladine 4'-O-Methylnorbelladine C16H20NO3 274 ModelSEED 1 1 0 null 0 -29.78 2.13506 null null null COc1ccc(cc1O)C[NH2+]CCc1ccc(cc1)O SDLILULALIDNSO-UHFFFAOYSA-O 133993;80667 InChI=1S/C16H19NO3/c1-20-16-7-4-13(10-15(16)19)11-17-9-8-12-2-5-14(18)6-3-12/h2-7,10,17-19H,8-9,11H2,1H3/p+1 C16702 CPD-19421 cpd16510 MNXM7569 N-Demethylnarwedine N-Demethylnarwedine C16H17NO3 271 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc2c3c1O[C@@H]1[C@@]3(CC[NH2+]C2)C=CC(=O)C1 YDTYNIAJZIKMST-BBRMVZONSA-O 80668 InChI=1S/C16H17NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,13,17H,6-9H2,1H3/p+1/t13-,16-/m0/s1 C16703 CPD-19432 cpd16511 MNXM7069 Anhalonidine Anhalonidine C12H17NO3 223 ModelSEED 0 1 0 null 0 -42.15 3.61239 null null null COc1cc2CC[NH2+][CH](c2c(c1OC)O)C PRNZAMQMBOFSJY-UHFFFAOYSA-O 80669 InChI=1S/C12H17NO3/c1-7-10-8(4-5-13-7)6-9(15-2)12(16-3)11(10)14/h6-7,13-14H,4-5H2,1-3H3/p+1 C16704 cpd16512 MNXM10713 Anhalonine Anhalonine C13H19NO3 237 ModelSEED 0 1 0 null 0 -27.5 3.39606 null null null COc1cc2CC[NH2+][CH](c2c(c1OC)OC)C VMFUYWSNWQYUTG-UHFFFAOYSA-O 80670 InChI=1S/C13H19NO3/c1-8-11-9(5-6-14-8)7-10(15-2)12(16-3)13(11)17-4/h7-8,14H,5-6H2,1-4H3/p+1 C16705 cpd16513 MNXM10199 4-hydroxydihydrocinnamaldehyde 4-hydroxydihydrocinnamaldehyde C10H12O 148 ModelSEED 0 1 0 null 0 2.81 0.885501 null null null O=CCCc1ccc(cc1)O REEQXZCFSBLNDH-UHFFFAOYSA-N 80671 InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-7,11H,1-2H2 C16706 cpd16514 MNXM13767 (S)-Autumnaline (S)-Autumnaline C21H27NO5 373 ModelSEED 0 1 0 null 0 -55.7 2.78878 null null null COc1cc(CC[C@@H]2[NH+](C)CCc3c2cc(O)c(c3)OC)cc(c1OC)O GZUNPCNPOLOTLX-INIZCTEOSA-O 80672 InChI=1S/C21H27NO5/c1-22-8-7-14-11-19(25-2)17(23)12-15(14)16(22)6-5-13-9-18(24)21(27-4)20(10-13)26-3/h9-12,16,23-24H,5-8H2,1-4H3/p+1/t16-/m0/s1 C16707 CPD-9790 cpd16515 MNXM91210 Isoandrocymbine Isoandrocymbine C21H25NO5 371 ModelSEED 0 1 0 null 0 10000000 1.70909 null null null COC1=C[C@]23CC[NH+]([C@H](C2=CC1=O)CCc1c3c(OC)c(c(c1)O)OC)C IJGDMFUAWANQSX-LHSJRXKWSA-O 80673 InChI=1S/C21H25NO5/c1-22-8-7-21-11-17(25-2)15(23)10-13(21)14(22)6-5-12-9-16(24)19(26-3)20(27-4)18(12)21/h9-11,14,24H,5-8H2,1-4H3/p+1/t14-,21+/m0/s1 C16708 CPD-9789 cpd16516 MNXM5859 O-Methylandrocymbine O-Methylandrocymbine C22H27NO5 385 ModelSEED 0 1 0 null 0 10000000 1.89953 null null null COC1=C[C@]23CC[NH+]([C@H](C2=CC1=O)CCc1c3c(OC)c(c(c1)OC)OC)C AYPIIWGCGUQVNZ-OYHNWAKOSA-O 80674 InChI=1S/C22H27NO5/c1-23-9-8-22-12-18(26-3)16(24)11-14(22)15(23)7-6-13-10-17(25-2)20(27-4)21(28-5)19(13)22/h10-12,15H,6-9H2,1-5H3/p+1/t15-,22+/m0/s1 C16709 CPD-9788 cpd16517 MNXM7570 N-Formyldemecolcine N-Formyldemecolcine C22H25NO6 399 ModelSEED 0 1 0 null 0 -58.01 3.61239 null null null O=CN([C@H]1CCc2c(c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC)C HTWMEJLBEVTMMZ-INIZCTEOSA-N 80675 InChI=1S/C22H25NO6/c1-23(12-24)16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-12,16H,6,8H2,1-5H3/t16-/m0/s1 C16710 CPD-14544 cpd16518 MNXM11303 Deacetylcolchicine Deacetylcolchicine C20H24NO5 358 ModelSEED 1 1 0 null 0 -40.31 3.39606 null null null COc1c(OC)cc2c(c1OC)c1ccc(c(=O)cc1[C@H](CC2)[NH3+])OC HFPMXDMZJUJZBX-AWEZNQCLSA-O 80676 InChI=1S/C20H23NO5/c1-23-16-8-6-12-13(10-15(16)22)14(21)7-5-11-9-17(24-2)19(25-3)20(26-4)18(11)12/h6,8-10,14H,5,7,21H2,1-4H3/p+1/t14-/m0/s1 C16712 CPD-9786 cpd16519 MNXM7359 Floramultine Floramultine C21H25NO5 371 ModelSEED 0 1 0 null 0 10000000 2.61619 null null null COc1cc2CC[NH+]([CH]3c2c(c1O)c1c(CC3)cc(c(c1OC)OC)O)C MITMOIGRCVEHJP-UHFFFAOYSA-O 80677 InChI=1S/C21H25NO5/c1-22-8-7-12-10-15(25-2)19(24)18-16(12)13(22)6-5-11-9-14(23)20(26-3)21(27-4)17(11)18/h9-10,13,23-24H,5-8H2,1-4H3/p+1 C16713 cpd16520 MNXM12040 Kreysigine Kreysigine C22H27NO5 385 ModelSEED 0 1 0 null 0 10000000 4.49174 null null null COc1c(OC)cc2c(c1OC)c1c(O)c(OC)cc3c1[CH](CC2)[NH+](CC3)C SXGHNTVPXYHQSN-UHFFFAOYSA-O 80678 InChI=1S/C22H27NO5/c1-23-9-8-13-10-15(25-2)20(24)19-17(13)14(23)7-6-12-11-16(26-3)21(27-4)22(28-5)18(12)19/h10-11,14,24H,6-9H2,1-5H3/p+1 C16714 cpd16521 MNXM4301 2-Oxo-1,2-dihydroquinoline-4-carboxylate 2-Oxo-1,2-dihydroquinoline-4-carboxylate C10H6NO3 188 ModelSEED -1 1 0 null 0 -75.82 4.4586 null null null O=c1[nH]c2ccccc2c(c1)C(=O)[O-] MFSHNFBQNVGXJX-UHFFFAOYSA-M 52045;58878 InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14)/p-1 C16715 CPD-11292 cpd16522 MNXM4364 4-Hydroxy-2-quinolone 4-Hydroxy-2-quinolone C9H6NO2 160 ModelSEED -1 1 0 null 0 -23.97 4.45823 null null null O=c1cc(O)c2c([nH]1)cccc2 HDHQZCHIXUUSMK-UHFFFAOYSA-N 75926 InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12) C16716 2-hydroxy-4-1H-quinolone;4-hydroxy-2-1H-quinolone cpd16523 MNXM7491 Limonoate A-ring-lactone Limonoate A-ring-lactone C26H31O9 487 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1OC[C@]23[C@H](C1)OC([C@@H]2CC(=O)[C@@]1([C@@H]3CC[C@@]([C@]21O[C@@H]2C(=O)[O-])(C)[C@H](c1cocc1)O)C)(C)C JQTDUZWQZNXSOU-MSGMIQHVSA-M 80679 InChI=1S/C26H32O9/c1-22(2)15-9-16(27)24(4)14(25(15)12-33-18(28)10-17(25)34-22)5-7-23(3,19(29)13-6-8-32-11-13)26(24)20(35-26)21(30)31/h6,8,11,14-15,17,19-20,29H,5,7,9-10,12H2,1-4H3,(H,30,31)/p-1/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 C16718 cpd16524 MNXM9989 2-[3-Carboxy-3-(dimethylammonio)propyl]-L-histidine 2-[3-Carboxy-3-(dimethylammonio)propyl]-L-histidine C19H25N2O 297 ModelSEED 1 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@H](Cc1c[nH]c(n1)CC[C@@H](C(=O)[O-])[NH+](C)C)NC(=O)* 80681 C16720 cpd16525 MNXM7679 Platydesmine Platydesmine C15H17NO3 259 ModelSEED 0 1 0 null 0 -16.53 2.61619 null null null COc1c2C[C@@H](Oc2nc2c1cccc2)C(O)(C)C OYGWMFMSZPRSPD-GFCCVEGCSA-N 80682 InChI=1S/C15H17NO3/c1-15(2,17)12-8-10-13(18-3)9-6-4-5-7-11(9)16-14(10)19-12/h4-7,12,17H,8H2,1-3H3/t12-/m1/s1 C16721 cpd16526 MNXM7720 Pumiloside Pumiloside C26H28N2O9 512 ModelSEED 0 1 0 null 0 -150.12 4.49174 null null null C=C[C@H]1[C@@H](OC=C2[C@H]1C[C@@H]1N(C2=O)Cc2c1nc1ccccc1c2O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O ODQBQUXGRYBRTP-FWMZWJSFSA-N 80683 InChI=1S/C26H28N2O9/c1-2-11-13-7-17-19-14(20(30)12-5-3-4-6-16(12)27-19)8-28(17)24(34)15(13)10-35-25(11)37-26-23(33)22(32)21(31)18(9-29)36-26/h2-6,10-11,13,17-18,21-23,25-26,29,31-33H,1,7-9H2,(H,27,30)/t11-,13+,17+,18-,21-,22+,23-,25+,26+/m1/s1 C16723 CPD-15042 cpd16527 MNXM12961 Strictosamide Strictosamide C26H30N2O8 498 ModelSEED 0 1 0 null 0 -115.69 4.4586 null null null OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@H]([C@H]2C=C)C[C@@H]2N(C3=O)CCc3c2[nH]c2c3cccc2)[C@@H]([C@H]([C@@H]1O)O)O LBRPLJCNRZUXLS-IUNANRIWSA-N 80684 InChI=1S/C26H30N2O8/c1-2-12-15-9-18-20-14(13-5-3-4-6-17(13)27-20)7-8-28(18)24(33)16(15)11-34-25(12)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-6,11-12,15,18-19,21-23,25-27,29-32H,1,7-10H2/t12-,15+,18+,19-,21-,22+,23-,25+,26+/m1/s1 C16724 CPD-11775 cpd16528 MNXM7275 Deoxypumiloside Deoxypumiloside C26H28N2O8 496 ModelSEED 0 1 0 null 0 -112.42 4.45823 null null null C=C[C@H]1[C@@H](OC=C2[C@H]1C[C@@H]1N(C2=O)Cc2c1nc1ccccc1c2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O BNDDTTIRGZIQSE-ZEZHKYRDSA-N 80685 InChI=1S/C26H28N2O8/c1-2-14-15-8-18-20-13(7-12-5-3-4-6-17(12)27-20)9-28(18)24(33)16(15)11-34-25(14)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-7,11,14-15,18-19,21-23,25-26,29-32H,1,8-10H2/t14-,15+,18+,19-,21-,22+,23-,25+,26+/m1/s1 C16725 CPD-15043 cpd16529 MNXM2991 Cinchoninone Cinchoninone C19H21N2O 293 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C=C[C@H]1C[NH+]2CC[CH]1C[C@@H]2C(=O)c1ccnc2c1cccc2 AEFOLTVWSRMXMW-IXRXBBNISA-O 80686 InChI=1S/C19H20N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18H,1,8,10-12H2/p+1/t13-,14?,18+/m0/s1 C16726 CPD-9826 cpd16530 MNXM10965 Cinchonamine Cinchonamine C19H25N2O 297 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OCCc1c2ccccc2[nH]c1[C@@H]1C[CH]2CC[NH+]1C[C@@H]2C=C YAUKSCGKZYUZRH-JRSKDTKFSA-O 80687 InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-14(13)11-18(21)19-16(8-10-22)15-5-3-4-6-17(15)20-19/h2-6,13-14,18,20,22H,1,7-12H2/p+1/t13?,14?,18-/m0/s1 C16727 cpd16531 MNXM4095 Quinidinone Quinidinone C20H23N2O2 323 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C=C[C@H]1C[NH+]2CC[CH]1C[C@@H]2C(=O)c1ccnc2c1cc(OC)cc2 SRFCUPVBYYAMIL-CDJWAVJASA-O 80688 InChI=1S/C20H22N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19H,1,7,9-10,12H2,2H3/p+1/t13-,14?,19?/m0/s1 C16728 CPD-9848 cpd16532 MNXM165182 Thyroglobulin L-thyroxine Thyroglobulin L-thyroxine C19H22N2O 294 ModelSEED 0 1 0 null 0 99.18 2.92233 null null null *NC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O)NC(=O)* 80689 cpd16533 MNXM13042 Thyroglobulin triiodothyronine Thyroglobulin triiodothyronine C6H9O6 177 ModelSEED -1 1 0 null 0 -221.14 0.632843 null null null *NC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O)NC(=O)* 80690 C16730 cpd16534 MNXM163902 Thyroglobulin 3,5-diiodotyrosine Thyroglobulin 3,5-diiodotyrosine C10H8I2N2O3R2 460 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@H](Cc1cc(I)c(c(c1)I)O)NC(=O)* 80691 cpd16535 MNXM91743 Thyroglobulin 3-Iodotyrosine Thyroglobulin 3-Iodotyrosine C6H15N2O3 163 ModelSEED 1 1 0 null 0 -122.08 0.587262 null null null *NC(=O)[C@H](Cc1ccc(c(c1)I)O)NC(=O)* 80692 cpd16536 MNXM92676 Thyroglobulin L-tyrosine Thyroglobulin L-tyrosine C6H15N2O6P 242 ModelSEED 0 1 0 null 0 -334.58 0.595216 null null null *NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)* 80693 cpd16537 MNXM92674 Thyroglobulin aminoacrylate Thyroglobulin aminoacrylate C10H14N2O6 258 ModelSEED 0 1 0 null 0 -185.68 1.86715 null null null *NC(=O)C(=C)NC(=O)* cpd16538 MNXM3241 Corynantheal Corynantheal C19H22N2O 294 ModelSEED 0 1 0 null 0 99.18 1.8976 null null null O=CC[C@H]1C[C@@H]2[NH+](C[C@@H]1C=C)CCc1c2[nH]c2c1cccc2 SERYQFDKEYVUFP-DEYYWGMASA-O 80695 InChI=1S/C19H22N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h2-6,10,13-14,18,20H,1,7-9,11-12H2/p+1/t13-,14-,18-/m0/s1 C16735 CPD-9851 cpd16540 MNXM2337 5-Deoxy glucuronic acid 5-Deoxy glucuronic acid C6H9O6 177 ModelSEED -1 1 0 null 0 -221.14 2.30404 null null null O=C[C@@H]([C@H]([C@@H](CC(=O)[O-])O)O)O HPITTXOWHLWIEK-IWGUZYHVSA-M 50923;58852 InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h2-4,6,8-9,12H,1H2,(H,10,11)/p-1/t3-,4+,6+/m1/s1 C16737 CPD-15127 cpd16541 MNXM161361 Ester sulfate Ester sulfate C44H66O16 850 ModelSEED 0 1 0 null 0 -441.7 10.9151 null null null *OS(=O)(=O)[O-] 80697 C16738 cpd16542 MNXM169235 Allohydroxy-L-lysine Allohydroxy-L-lysine C6H15N2O3 163 ModelSEED 1 1 0 null 0 -122.08 1.94565 null null null [NH3+]C[C@H](CC[C@@H](C(=O)[O-])[NH3+])O YSMODUONRAFBET-WHFBIAKZSA-O 64035 InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5-/m0/s1 C16742 CPD-14225 cpd16543 MNXM168889 Phosphoallohydroxy-L-lysine Phosphoallohydroxy-L-lysine C6H15N2O6P 242 ModelSEED 0 1 0 null 0 -334.58 4.13953 null null null [NH3+]C[C@@H](OP(=O)([O-])[O-])CC[C@@H](C(=O)[O-])[NH3+] WLPXLNNUXMDSPG-WHFBIAKZSA-M 80698 InChI=1S/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/p-1/t4-,5-/m0/s1 C16743 cpd16544 MNXM82646 Spongothymidine Spongothymidine C10H14N2O6 258 ModelSEED 0 1 0 null 0 -185.68 4.3484 null null null OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1cc(C)c(=O)[nH]c1=O DWRXFEITVBNRMK-JAGXHNFQSA-N 80699 InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7+,9-/m1/s1 C16744 cpd16545 MNXM102800 Spongouridine Spongouridine C9H12N2O6 244 ModelSEED 0 1 0 null 0 -185.27 4.30347 null null null OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O DRTQHJPVMGBUCF-CCXZUQQUSA-N 68346 InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7+,8-/m1/s1 C16745 cpd16546 MNXM82532 Spergualin Spergualin C17H40N7O4 406 ModelSEED 3 1 0 null 0 -112.46 4.91154 null null null [NH3+]CCC[NH2+]CCCCNC(=O)[C@@H](NC(=O)C[C@H](CCCCNC(=[NH2+])N)O)O GDVNLLJNADMLLR-BBRMVZONSA-Q 80701 InChI=1S/C17H37N7O4/c18-7-5-9-21-8-3-4-10-22-15(27)16(28)24-14(26)12-13(25)6-1-2-11-23-17(19)20/h13,16,21,25,28H,1-12,18H2,(H,22,27)(H,24,26)(H4,19,20,23)/p+3/t13-,16-/m0/s1 C16747 cpd16547 MNXM68985 Patulin Patulin C7H6O4 154 ModelSEED 0 1 0 null 0 -97.13 2.30404 null null null O=C1OC2=CCO[CH](C2=C1)O ZRWPUFFVAOMMNM-UHFFFAOYSA-N HMDB34299 74926 InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2 C16748 CPD-16726 cpd16548 MNXM40095 Acetylgitaloxin Acetylgitaloxin C44H66O16 850 ModelSEED 0 1 0 null 0 -441.7 10.9151 null null null O=CO[C@H]1C[C@]2([C@]([C@@H]1C1=CC(=O)O[CH-]1)(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](OC(=O)C)[C@@H]([C@H](O1)C)O)O QCNOPNCGIZVNKA-ASJOCTCFSA-N InChI=1S/C44H65O16/c1-21-39(50)32(57-24(4)46)17-37(54-21)60-41-23(3)56-36(16-31(41)48)59-40-22(2)55-35(15-30(40)47)58-27-9-11-42(5)26(14-27)7-8-29-28(42)10-12-43(6)38(25-13-34(49)52-19-25)33(53-20-45)18-44(29,43)51/h13,19-23,26-33,35-41,47-48,50-51H,7-12,14-18H2,1-6H3/q-1/t21-,22-,23-,26-,27+,28+,29-,30+,31+,32+,33+,35+,36+,37+,38-,39-,40-,41-,42+,43-,44+/m1/s1 C16749 cpd16549 MNXM40099 Acetylintermedine Acetylintermedine C17H27NO6 341 ModelSEED 0 1 0 null 0 -179.76 0.89916 null null null CC(=O)O[C@@H]1CC[NH+]2[C@@H]1C(=CC2)COC(=O)C([C@H](O)C)(C(C)C)O RKDOFSJTBIDAHX-CYHLAULCSA-O 80702 InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/p+1/t11-,14-,15-,17+/m1/s1 C16750 cpd16550 MNXM40398 Aflatoxin B2 Aflatoxin B2 C17H14O6 314 ModelSEED 0 1 0 null 0 -118.79 2.79433 null null null COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)CCO3 WWSYXEZEXMQWHT-WNWIJWBNSA-N HMDB35208 48209 InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1 C16753 CPD-10177 cpd16551 MNXM15766 Aflatoxin G2 Aflatoxin G2 C17H14O7 330 ModelSEED 0 1 0 null 0 -159.69 5.94104 null null null COc1cc2O[C@@H]3[C@H](c2c2c1c1CCOC(=O)c1c(=O)o2)CCO3 WPCVRWVBBXIRMA-WNWIJWBNSA-N HMDB30475 80705 InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1 C16754 CPD-10179 cpd16552 MNXM15765 Aflatoxin G1 Aflatoxin G1 C17H12O7 328 ModelSEED 0 1 0 null 0 -149.13 4.30347 null null null COc1cc2O[C@@H]3[C@H](c2c2c1c1CCOC(=O)c1c(=O)o2)C=CO3 XWIYFDMXXLINPU-WNWIJWBNSA-N 80706 InChI=1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3/t8-,17+/m0/s1 C16755 CPD-10178 cpd16553 MNXM10605 Aflatoxin M1 Aflatoxin M1 C17H12O7 328 ModelSEED 0 1 0 null 0 -156.22 4.91154 null null null COc1cc2O[C@@H]3[C@@](c2c2c1c1CCC(=O)c1c(=O)o2)(O)C=CO3 MJBWDEQAUQTVKK-IAGOWNOFSA-N HMDB30479 5423629 78576 InChI=1S/C17H12O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h4-6,16,20H,2-3H2,1H3/t16-,17-/m1/s1 C16756 cpd16554 MNXM31929 (Z)-Ajoene (Z)-Ajoene C9H14OS3 234 ModelSEED 0 1 0 null 0 10000000 2.62336 null null null C=CCSS/C=C\CS(=O)CC=C IXELFRRANAOWSF-ALCCZGGFSA-N HMDB33566 80707 InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5- C16757 cpd16555 MNXM115289 (E)-Ajoene (E)-Ajoene C9H14OS3 234 ModelSEED 0 1 0 null 0 10000000 3.42339 null null null C=CCSS/C=C/CS(=O)CC=C IXELFRRANAOWSF-FNORWQNLSA-N 80708 InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5+ C16758 cpd16556 MNXM8278 S-Allyl-L-cysteine S-Allyl-L-cysteine C6H11NO2S 161 ModelSEED 0 1 0 null 0 -52.59 1.58388 null null null [O-]C(=O)[C@@H]([NH3+])CSCC=C ZFAHNWWNDFHPOH-YFKPBYRVSA-N HMDB34323 133648;74077 InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1 C16759 CPD-9298 cpd16557 MNXM40887 Aloe emodin anthrone Aloe emodin anthrone C15H12O4 256 ModelSEED 0 1 0 null 0 -80.32 2.92868 null null null OCc1cc2Cc3cccc(c3C(=O)c2c(c1)O)O AVZIASIVCYCZND-UHFFFAOYSA-N 80709 InChI=1S/C15H12O4/c16-7-8-4-10-6-9-2-1-3-11(17)13(9)15(19)14(10)12(18)5-8/h1-5,16-18H,6-7H2 C16760 cpd16558 MNXM64435 Neosurugatoxin Neosurugatoxin C30H34BrN5O15 784 ModelSEED 0 1 0 null 0 -423.25 2.65882 null null null Brc1ccc2c(c1)NC(=O)[C@@]12[C@@H](C(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)[C@H]2C(=Nc3c(NC2)[nH]c(=O)[nH]c3=O)[C@@]1(C)O BQGIDCZWFREXJV-FERWQKPKSA-N 80710 InChI=1S/C30H34BrN5O15/c1-29(48)22-8(5-32-23-13(34-22)24(44)36-28(47)35-23)12(30(29)9-3-2-7(31)4-10(9)33-27(30)46)25(45)50-20-17(41)15(39)16(40)18(42)21(20)51-26-19(43)14(38)11(37)6-49-26/h2-4,8,11-12,14-21,26,37-43,48H,5-6H2,1H3,(H,33,46)(H3,32,35,36,44,47)/t8-,11+,12+,14-,15-,16+,17-,18-,19+,20+,21+,26-,29+,30+/m0/s1 C16761 cpd16559 MNXM60675 Luteoskyrin Luteoskyrin C30H20O12 572 ModelSEED -2 1 0 null 0 10000000 9.32832 null null null O[CH]1[CH]2C(=O)[CH]3C4([CH]1[CH]1C52[CH](C(=O)c2c(C5=O)c(O)c(cc2O)C)C(=O)[CH]4[CH]1O)C(=O)c1c(C3=O)c(O)cc(c1O)C KXNUPFFSGSRABD-UHFFFAOYSA-N 80711 InChI=1S/C30H22O12/c1-5-3-7(31)9-11(19(5)33)27(41)29-13-14-24(38)17(29)26(40)16-22(36)10-8(32)4-6(2)20(34)12(10)28(42)30(14,16)18(23(13)37)25(39)15(29)21(9)35/h3-4,13-14,17-18,23-24,31-34,37-40H,1-2H3 C16763 cpd16560 MNXM81179 Rugulosin Rugulosin C30H20O10 540 ModelSEED -2 1 0 null 0 10000000 3.90948 null null null Cc1cc(O)c2c(c1)C(=O)C13[CH](C2=O)C(=O)[CH]2[CH]([CH]3[CH]3[CH]([CH]1C(=O)[CH]1C23C(=O)c2c(C1=O)c(O)cc(c2)C)O)O OYNIPTDPTUSUAY-UHFFFAOYSA-M 80712 InChI=1S/C30H22O10/c1-7-3-9-13(11(31)5-7)21(33)17-25(37)20-23(35)15-16-24(36)19(29(15,17)27(9)39)26(38)18-22(34)14-10(28(40)30(16,18)20)4-8(2)6-12(14)32/h3-6,15-16,19-20,23-24,31-32,35-38H,1-2H3/p-1 C16764 cpd16561 MNXM30277 Citrinin Citrinin C13H13O5 249 ModelSEED -1 1 0 null 0 -129.9 4.41671 null null null [O-]C(=O)[CH]1C(=O)C(=C2C(=CO[C@@H]([C@H]2C)C)C1=O)C CQIUKKVOEOPUDV-IYSWYEEDSA-M HMDB41857 48707;48708 InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/p-1/t5-,7-/m1/s1 C16765 cpd16562 MNXM47049 Citreoviridin Citreoviridin C23H30O6 402 ModelSEED 0 1 0 null 0 -88.47 4.38521 null null null COc1cc(=O)oc(c1C)/C=C/C=C/C=C/C(=C/[C@]1(C)O[C@@H]([C@]([C@H]1O)(C)O)C)/C JLSVDPQAIKFBTO-OMCRQDLASA-N 80713 InChI=1S/C23H30O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-16(2)19(27-6)13-20(24)28-18/h7-14,17,21,25-26H,1-6H3/b8-7+,11-9+,12-10+,15-14+/t17-,21+,22+,23+/m1/s1 C16766 CPD-11925 cpd16563 MNXM79858 Pyriculol Pyriculol C14H16O4 248 ModelSEED 0 1 0 null 0 -67.92 2.4099 null null null C/C=C/[C@@H]([C@@H](/C=C/c1cccc(c1C=O)O)O)O YUQDGJSYYKKISE-COOXUBAGSA-N 80728 InChI=1S/C14H16O4/c1-2-4-13(17)14(18)8-7-10-5-3-6-12(16)11(10)9-15/h2-9,13-14,16-18H,1H3/b4-2+,8-7+/t13-,14+/m0/s1 C16788 cpd16564 MNXM87509 Toxoflavine Toxoflavine C7H7N5O2 193 ModelSEED 0 1 0 null 0 13.75 6.26621 null null null O=c1nc2n(C)ncnc2c(=O)n1C SLGRAIAQIAUZAQ-UHFFFAOYSA-N 80729 InChI=1S/C7H7N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3 C16789 cpd16565 MNXM47672 Coronatine Coronatine C18H24NO4 318 ModelSEED -1 1 0 null 0 -81.68 2.20282 null null null CC[C@H]1C=C(C(=O)N[C@]2(C[C@@H]2CC)C(=O)[O-])[C@@H]2[C@H](C1)C(=O)CC2 FMGBNISRFNDECK-CZSBRECXSA-M 80730 InChI=1S/C18H25NO4/c1-3-10-7-13-12(5-6-15(13)20)14(8-10)16(21)19-18(17(22)23)9-11(18)4-2/h8,10-13H,3-7,9H2,1-2H3,(H,19,21)(H,22,23)/p-1/t10-,11+,12+,13+,18+/m1/s1 C16790 CPD-7081 cpd16566 MNXM67557 Panaxytriol Panaxytriol C17H26O3 278 ModelSEED 0 1 0 null 0 84.5 4.24151 null null null CCCCCCC[C@H]([C@@H](CC#CC#C[C@@H](C=C)O)O)O RDIMTXDFGHNINN-BRWVUGGUSA-N HMDB31928 80732 InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h4,15-20H,2-3,5-7,10,13-14H2,1H3/t15-,16-,17-/m1/s1 C16792 cpd16567 MNXM50622 Difenacoum Difenacoum C31H23O3 443 ModelSEED -1 1 0 null 0 61.01 10.7581 null null null O=c1oc2ccccc2c(c1[CH]1C[CH](Cc2c1cccc2)c1ccc(cc1)c1ccccc1)[O-] FVQITOLOYMWVFU-UHFFFAOYSA-M 80743 InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2/p-1 C16807 cpd16568 MNXM58329 Isosilybin Isosilybin C25H22O10 482 ModelSEED 0 1 0 null 0 -246.6 12.9888 null null null OC[CH]1Oc2cc(ccc2O[CH]1c1ccc(c(c1)OC)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O FDQAOULAVFHKBX-DBMPWETRSA-N HMDB33322 80744 InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20?,23-,24?,25+/m0/s1 C16808 cpd16569 MNXM58399 Isovaltrate Isovaltrate C22H30O8 422 ModelSEED 0 1 0 null 0 -235.86 1.13867 null null null CC(CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@@]12CO1)OC(=O)C)OC(=O)CC(C)C)C XLACUABANMZLCJ-KVJIRVJXSA-N 80745 InChI=1S/C22H30O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1 C16809 cpd16570 MNXM44334 Bioresmethrin Bioresmethrin C22H26O3 338 ModelSEED 0 1 0 null 0 6.46 5.06094 null null null CC(=C[C@@H]1[C@H](C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C VEMKTZHHVJILDY-UXHICEINSA-N 39280 InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3/t19-,20+/m1/s1 C16810 cpd16571 MNXM88648 Valeranone Valeranone C15H26O 222 ModelSEED 0 1 0 null 0 -23.48 3.89195 null null null CC([C@H]1CC[C@@]2([C@@](C1)(C)C(=O)CCC2)C)C HDVXJTYHXDVWQO-NWANDNLSSA-N 80748 InChI=1S/C15H26O/c1-11(2)12-7-9-14(3)8-5-6-13(16)15(14,4)10-12/h11-12H,5-10H2,1-4H3/t12-,14+,15+/m0/s1 C16813 cpd16572 MNXM723582 alpha-Cadinene alpha-Cadinene C15H24 204 ModelSEED 0 1 0 null 0 54.06 2.20282 null null null CC1=C[C@@H]2[C@@H](CC1)C(=CC[C@H]2C(C)C)C QMAYBMKBYCGXDH-KKUMJFAQSA-N HMDB38205 80749 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15-/m0/s1 C16815 CPD-8788 cpd16573 MNXM65588 Ophiobolene Ophiobolene C25H42O 358 ModelSEED 0 1 0 null 0 28.58 1.16644 null null null CC(=CCC[C@@H]([C@H]1CC[C@]2([C@H]1CC=C(C)[C@@H]1[C@H](C2)[C@](C)(O)CC1)C)C)C JNYWQVTXIGGOTC-AIKDQUDGSA-N 78293 InChI=1S/C25H42O/c1-17(2)8-7-9-18(3)20-12-14-24(5)16-23-21(13-15-25(23,6)26)19(4)10-11-22(20)24/h8,10,18,20-23,26H,7,9,11-16H2,1-6H3/b19-10-/t18-,20+,21+,22-,23-,24+,25+/m0/s1 C16818 CPD-16664 cpd16574 MNXM588074 Neotigogenin Neotigogenin C27H44O3 416 ModelSEED 0 1 0 null 0 -75.87 1.9351 null null null C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C GMBQZIIUCVWOCD-PUHUBZITSA-N HMDB30047 80752 InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 C16819 cpd16575 MNXM58583 k-Strophanthin-beta k-Strophanthin-beta C36H54O14 710 ModelSEED 0 1 0 null 0 -406.06 1.65694 null null null CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CZIUWNJVJTUMAM-VVTPRWSISA-N 80753 InChI=1S/C36H53O14/c1-18-31(50-32-30(42)29(41)28(40)25(15-37)49-32)24(45-3)13-27(47-18)48-20-4-9-34(17-38)22-5-8-33(2)21(19-12-26(39)46-16-19)7-11-36(33,44)23(22)6-10-35(34,43)14-20/h12,16-18,20-25,27-32,37,40-44H,4-11,13-15H2,1-3H3/q-1/t18-,20+,21+,22+,23-,24+,25-,27+,28-,29+,30-,31-,32+,33-,34+,35+,36+/m1/s1 C16820 cpd16576 MNXM55784 Guvacoline Guvacoline C7H11NO2 141 ModelSEED 0 1 0 null 0 -44.62 1.13867 null null null COC(=O)C1=CCC[NH2+]C1 DYPLDWLIOGXSSE-UHFFFAOYSA-O 80754 InChI=1S/C7H11NO2/c1-10-7(9)6-3-2-4-8-5-6/h3,8H,2,4-5H2,1H3/p+1 C16821 cpd16577 MNXM39533 9-Aminocamptothecin 9-Aminocamptothecin C20H17N3O4 363 ModelSEED 0 1 0 null 0 9.6 5.06094 null null null CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4cccc(c4cc3Cn1c2=O)N FUXVKZWTXQUGMW-FQEVSTJZSA-N 80755 InChI=1S/C20H17N3O4/c1-2-20(26)13-7-16-17-10(6-11-14(21)4-3-5-15(11)22-17)8-23(16)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3/t20-/m0/s1 C16822 cpd16578 MNXM51284 Distigmine Distigmine C22H32N4O4 416 ModelSEED 2 1 0 null 0 -21.1 3.63917 null null null C[n+]1cccc(c1)OC(=O)N(CCCCCCN(C(=O)Oc1ccc[n+](c1)C)C)C AHZBEVXBKNYXPU-UHFFFAOYSA-N 80756 InChI=1S/C22H32N4O4/c1-23-13-9-11-19(17-23)29-21(27)25(3)15-7-5-6-8-16-26(4)22(28)30-20-12-10-14-24(2)18-20/h9-14,17-18H,5-8,15-16H2,1-4H3/q+2 C16823 cpd16579 MNXM21709 Selenoprotein Selenoprotein C5H12O 88 ModelSEED 0 1 0 null 0 -38.67 0.388714 null null null null 80757 cpd16580 MNXM12446 Neomenthyl acetate Neomenthyl acetate C12H22O2 198 ModelSEED 0 1 0 null 0 -60.76 0.372048 null null null C[C@@H]1CC[C@H]([C@H](C1)OC(=O)C)C(C)C XHXUANMFYXWVNG-USWWRNFRSA-N 80758 InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12+/m1/s1 C16825 cpd16581 MNXM8980 p-Coumaroyl-D-glucose p-Coumaroyl-D-glucose C15H18O8 326 ModelSEED 0 1 0 null 0 -240.73 2.57771 null null null OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O DSNCQKUYZOSARM-QVLXMGEUSA-N 71498 InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1 C16827 CPD-8674 cpd16582 MNXM6781 Caffeoquinone Caffeoquinone C9H5O4 177 ModelSEED -1 1 0 null 0 -92.45 1.25512 null null null [O-]C(=O)/C=C/C1=CC(=O)C(=O)C=C1 QPYQKHOKNCVKGE-DUXPYHPUSA-M 133316;80759 InChI=1S/C9H6O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/p-1/b4-2+ C16828 cpd16583 MNXM4593 gamma-Humulene gamma-Humulene C15H24 204 ModelSEED 0 1 0 null 0 10000000 2.93548 null null null C=C1CCC=C(C)CCCC(C=C1)(C)C FNXUOGPQAOCFKU-RYKBTYGJSA-N 49290;49292;49300 InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3/b12-10+,13-7- C16829 CPD-8730 cpd16584 MNXM21289 Protein N6-(dihydrolipoyl)lysine Protein N6-(dihydrolipoyl)lysine C34H67N3O5S 629 ModelSEED 2 1 0 null 0 -137.7 7.46131 null null null SCC[CH](CCCCC(=O)N*)S 80760 C16832 cpd16585 MNXM6006 beta-Phenylalanoyl-CoA beta-Phenylalanoyl-CoA C30H43N8O17P3S 912 ModelSEED -2 1 0 null 0 -750.13 1.16286 null null null O=C(NCCSC(=O)C[C@H](c1ccccc1)[NH3+])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O SUUAAMNYLVZHRN-JOQFVOQGSA-K 79188;80761;83170 InChI=1S/C30H45N8O17P3S/c1-30(2,25(42)28(43)34-9-8-20(39)33-10-11-59-21(40)12-18(31)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)38-16-37-22-26(32)35-15-36-27(22)38/h3-7,15-16,18-19,23-25,29,41-42H,8-14,31H2,1-2H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-3/t18-,19-,23-,24-,25+,29-/m1/s1 C16833 CPD-9207 cpd16586 MNXM12601 1-Pentanol 1-Pentanol C5H12O 88 ModelSEED 0 1 0 null 0 -38.67 0.388714 null null null CCCCCO AMQJEAYHLZJPGS-UHFFFAOYSA-N HMDB13036 44884 InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3 C16834 PENTANOL cpd16587 MNXM12965 Succindialdehyde Succindialdehyde C4H6O2 86 ModelSEED 0 1 0 null 0 -57.56 0.372048 null null null O=CCCC=O PCSMJKASWLYICJ-UHFFFAOYSA-N 80762 InChI=1S/C4H6O2/c5-3-1-2-4-6/h3-4H,1-2H2 C16835 sucald cpd16588 MNXM9542 1,4'-Bipiperidine-1'-carboxylic acid 1,4'-Bipiperidine-1'-carboxylic acid C11H19N2O2 211 ModelSEED -1 1 0 null 0 -19.74 2.57771 null null null [O-]C(=O)N1CCC(CC1)[NH+]1CCCCC1 FJWVEDMJFKIJFB-UHFFFAOYSA-N HMDB60336 80763 InChI=1S/C11H20N2O2/c14-11(15)13-8-4-10(5-9-13)12-6-2-1-3-7-12/h10H,1-9H2,(H,14,15) C16836 cpd16589 MNXM10169 4-Amino-1-piperidinecarboxylic acid 4-Amino-1-piperidinecarboxylic acid C6H12N2O2 144 ModelSEED 0 1 0 null 0 -63.99 1.25512 null null null [NH3+]C1CCN(CC1)C(=O)[O-] NQNQKLBWDARKDG-UHFFFAOYSA-N HMDB60385 44262 InChI=1S/C6H12N2O2/c7-5-1-3-8(4-2-5)6(9)10/h5H,1-4,7H2,(H,9,10) C16837 cpd16590 MNXM41631 Alternariol Alternariol C14H10O5 258 ModelSEED 0 1 0 null 0 -126.1 2.93548 null null null Oc1cc(C)c2c(c1)oc(=O)c1c2cc(O)cc1O CEBXXEKPIIDJHL-UHFFFAOYSA-N HMDB30831 64983 InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3 C16838 cpd16591 MNXM82666 Squalamine Squalamine C34H67N3O5S 629 ModelSEED 2 1 0 null 0 -137.7 7.46131 null null null [NH3+]CCCC[NH2+]CCC[NH2+][C@H]1CC[C@]2([C@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC[C@H](C(C)C)OS(=O)(=O)[O-])C)C)O)C UIRKNQLZZXALBI-MSVGPLKSSA-P 80765 InChI=1S/C34H65N3O5S/c1-23(2)31(42-43(39,40)41)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-30(32)38)37-20-8-19-36-18-7-6-17-35/h23-32,36-38H,6-22,35H2,1-5H3,(H,39,40,41)/p+2/t24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-/m1/s1 C16841 cpd16592 MNXM32761 Deoxynojirimycin Deoxynojirimycin C6H13NO4 163 ModelSEED 0 1 0 null 0 -135.66 1.16286 null null null OC[C@H]1[NH2+]C[C@@H]([C@H]([C@@H]1O)O)O LXBIFEVIBLOUGU-JGWLITMVSA-O HMDB35359 44369;132398;132867;76525 InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/p+1/t3-,4+,5-,6-/m1/s1 C16843 1-DEOXYNOJIRIMYCIN cpd16594 MNXM8114 3-OHACYL-ACP_LPS 3-hydroxyacyl-acp C25H47N2O9PRS 10000000 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16595 MNXM11660 ACYL-ACP_LPS generic acyl-acp for lipopolysaccharides null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16596 MNXM8641 ACYL-ACP_PL generic acyl-acp for phospholipids null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16597 MNXM8642 ACYL-ACP_TAG generic acyl-acp for triacylglycerols null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16598 MNXM11661 ACYL-COA_TAG generic acyl-coa for triacylglycerols null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16599 MNXM11662 ACYL-COA_WAX generic acyl-coa for wax esters null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16600 MNXM8640 ACYL-OH_WAX generic acyl alcohol for wax esters null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16601 MNXM8643 AFATTYACID_FREE_W generic fatty acid chain for free molecules (mass) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16602 MNXM11664 AFATTYACID_TAG generic fatty acid chain of triacylglycerol null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16603 MNXM11663 AFATTYACID_WAX generic fatty acid chain coming from wax ester degradation null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16604 MNXM13096 C10:0-CARBOXY2ENOYLCOA trans-9-carboxynon-2-enoyl-coa null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16605 MNXM10469 C10:0-CARBOXY3HYDROXYCOA 9-carboxy-3-hydroxynonanoyl-coa null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16606 MNXM10470 C10:0-CARBOXY3OXOCOA 9-carboxy-3-oxononanoyl-coa null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16607 MNXM10471 C10:0-CARBOXYCOA 9-carboxynonanoyl-coa C31H47N7O19P3S 946.727 ModelSEED -5 1 0 null 0 10000000 10000000 null null null null JZXNELIZHJCEFA-PVMJKYSESA-I 76316 InChI=1S/C31H52N7O19P3S/c1-31(2,26(44)29(45)34-12-11-20(39)33-13-14-61-22(42)10-8-6-4-3-5-7-9-21(40)41)16-54-60(51,52)57-59(49,50)53-15-19-25(56-58(46,47)48)24(43)30(55-19)38-18-37-23-27(32)35-17-36-28(23)38/h17-19,24-26,30,43-44H,3-16H2,1-2H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-5/t19-,24-,25-,26+,30-/m1/s1 sebcoa cpd16608 MNXM11101 C12:1(C3)-ACP cis-dodec-3-enoyl-acp null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16609 MNXM11117 C14:1(C5) cis-tetradec-4-enoate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16610 MNXM13057 C14:1(C5)-2ENOYLACP trans,cis-tetradec-2,4-enoyl-acp null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16611 MNXM13058 C14:1(C5)-2ENOYLCOA trans,cis-tetradec-2,4-enoyl-coa null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16612 MNXM10991 C14:1(C5)-3HYDROXYACP cis-3-hydroxytetradec-4-enoyl-acp null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16613 MNXM10992 C14:1(C5)-3HYDROXYCOA cis-3-hydroxytetradec-4-enoyl-coa null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16614 MNXM10997 C14:1(C5)-3OXOACP cis-3-oxotetradec-4-enoyl-acp null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16615 MNXM10998 C14:1(C5)-3OXOCOA cis-3-oxotetradec-4-enoyl-coa null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16616 MNXM11118 C14:1(C5)-ACP cis-tetradec-4-enoyl-acp null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16617 MNXM7190 C14:1(C5)-COA cis-tetradec-4-enoyl-coa null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16618 MNXM5089 C16:1(C7) cis-hexadec-7-enoate null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16619 MNXM13052 C16:1(C7)-2ENOYLACP trans,cis-hexadec-2,7-enoyl-acp null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16620 MNXM13053 C16:1(C7)-2ENOYLCOA trans,cis-hexadec-2,7-enoyl-coa null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16621 MNXM10987 C16:1(C7)-3HYDROXYACP cis-3-hydroxyhexadec-7-enoyl-acp null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16622 MNXM10988 C16:1(C7)-3HYDROXYCOA cis-3-hydroxyhexadec-7-enoyl-coa null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16623 MNXM10993 C16:1(C7)-3OXOACP cis-3-oxohexadec-7-enoyl-acp null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16624 MNXM10994 C16:1(C7)-3OXOCOA cis-3-oxohexadec-7-enoyl-coa null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16625 MNXM6217 C16:1(C7)-ACP cis-hexadec-7-enoyl-acp null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16626 MNXM11103 C16:1(C7)-ALDEHYDE cis-hexadec-7-enal null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16627 MNXM149511 C16:1(C7)-COA cis-hexadec-7-enoyl-coa C37H60N7O17P3S 999.898 ModelSEED -4 1 0 null 0 10000000 10000000 null null null null MJWMOLDKMBISOB-YDGGZUKGSA-J 87698 InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h11-12,24-26,30-32,36,47-48H,4-10,13-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b12-11-/t26-,30-,31-,32+,36-/m1/s1 CPD-19144 cpd16628 MNXM11104 C16:1(C7)-OH cis-hexadec-7-enol null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16629 MNXM6365 C18:0-ACP octadenoyl-acp null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16630 MNXM13055 C18:1(C9)-2ENOYLACP trans,cis-octadec-2,9-enoyl-acp null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16631 MNXM13056 C18:1(C9)-2ENOYLCOA trans,cis-octadec-2,9-enoyl-coa null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16632 MNXM10989 C18:1(C9)-3HYDROXYACP cis-3-hydroxyoctadec-9-enoyl-acp null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16633 MNXM10990 C18:1(C9)-3HYDROXYCOA cis-3-hydroxyoctadec-9-enoyl-coa null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16634 MNXM10995 C18:1(C9)-3OXOACP cis-3-oxooctadec-9-enoyl-acp null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16635 MNXM10996 C18:1(C9)-3OXOCOA cis-3-oxooctadec-9-enoyl-coa null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16636 MNXM6218 C18:1(C9)-ACP cis-octadec-9-enoyl-acp null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16637 MNXM11114 C18:1(C9)-ALDEHYDE cis-octadec-9-enal null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16638 MNXM686 C18:1(C9)-COA cis-octadec-9-enoyl-coa C39H64N7O17P3S 0 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O XDUHQPOXLUAVEE-BPMMELMSSA-J HMDB01322;HMDB06531;HMDB62512 5690558 15534;14685;25668;7743;57387 InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b12-11-/t28-,32-,33-,34+,38-/m1/s1 C00510 ocdce9coa OLEOYL-COA cpd16639 MNXM11115 C18:1(C9)-OH cis-octadec-9-enol null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16640 MNXM13149 C5:0-2ENOYLCOA trans-pent-2-enoyl-coa null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16641 MNXM10037 C5:0-3HYDROXYCOA 3-hydroxypentanoyl-coa null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16642 MNXM10118 C5:0-3OXOCOA 3-oxopentanoyl-coa null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16643 MNXM10174 C5:0-CARBOXY3HYDROXYCOA 4-carboxy-3-hydroxybutanoyl-coa null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16644 MNXM10175 C5:0-CARBOXY3OXOCOA 4-carboxy-3-oxobutanoyl-coa null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16645 MNXM13059 C6:1(C4)-2ENOYLCOA trans,trans-hex-2,4-enoyl-coa null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16646 MNXM13093 C6:1(C4)-3HYDROXYCOA trans-3-hydroxyhex-4-enoyl-coa null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16647 MNXM13094 C6:1(C4)-3OXOCOA trans-3-oxohex-4-enoyl-coa C6H5O6 173 ModelSEED -3 1 0 null 0 -240.98 0.406366 null null null null cpd16648 MNXM82480 C6:2(C2,C4) sorbate C30H41N7O20P3S 944 ModelSEED -3 1 0 null 0 -864.34 3.74161 null null null C/C=C/C=C/C(=O)[O-] WSWCOQWTEOXDQX-MQQKCMAXSA-M HMDB29581 35962;36550;38358;77869 InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/p-1/b3-2+,5-4+ CPD-3624 cpd16649 MNXM13095 C8:0-CARBOXY2ENOYLCOA trans-7-carboxyhept-2-enoyl-coa C30H41N7O19P3S 928 ModelSEED -3 1 0 null 0 -824.86 3.67533 null null null null cpd16650 MNXM10413 C8:0-CARBOXY3HYDROXYCOA 7-carboxy-3-hydroxyheptanoyl-coa C9H10O3 166 ModelSEED 0 1 0 null 0 -86.76 0.992799 null null null null cpd16651 MNXM10414 C8:0-CARBOXY3OXOCOA 7-carboxy-3-oxoheptanoyl-coa C9H10O3 166 ModelSEED 0 1 0 null 0 -85.21 0.963353 null null null null cpd16652 MNXM8207 C8:0-CARBOXYCOA 7-carboxyheptanoyl-coa C30H41N7O19P3S 928 ModelSEED -3 1 0 null 0 -826.3 3.72856 null null null null cpd16653 MNXM7372 COFACTOR_W generic cofactor molecule (mass) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16654 MNXM4854 CPD-3571 tricarballylate C6H5O6 173 ModelSEED -3 1 0 null 0 -240.98 0.406366 null null null [O-]C(=O)C(CC(=O)[O-])CC(=O)[O-] KQTIIICEAUMSDG-UHFFFAOYSA-K HMDB31193 45969;62517 InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3 C19806 tcb CPD-3571 cpd16655 MNXM9956 CPDIM-6096 3,4-dihydroxyphenyl-beta-hydroxypropionyl-coa C30H41N7O20P3S 944 ModelSEED -3 1 0 null 0 -864.34 3.74161 null null null null cpd16656 MNXM91997 CPDIM-6098 4-hydroxyphenyl-beta-hydroxypropionyl-coa C30H41N7O19P3S 928 ModelSEED -3 1 0 null 0 -824.86 3.67533 null null null null cpd16657 MNXM11533 CPDIM-6112 ethylsalicylate C9H10O3 166 ModelSEED 0 1 0 null 0 -86.76 0.531653 null null null null GYCKQBWUSACYIF-UHFFFAOYSA-N HMDB29817 88839 InChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3 cpd16658 MNXM10196 CPDIM-6115 4-hydroxybenzylacetate C9H10O3 166 ModelSEED 0 1 0 null 0 -85.21 4.92317 null null null null cpd16659 MNXM9957 CPDIM-6118 3,4-dihydroxyphenylpropionyl-coa C30H41N7O19P3S 928 ModelSEED -3 1 0 null 0 -826.3 3.72856 null null null null cpd16660 MNXM7437 hsl homoserine lactone null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16661 MNXM8645 PEPTIDO_W generic peptidoglycan (mass) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16662 MNXM8646 PL_W generic phospholipid (mass) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16663 MNXM8644 POLYSACCH_FREE_W generic free polysaccharide (mass) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16664 MNXM12759 PROPANAMIDE propane amide C3H7NO 73 ModelSEED 0 1 0 null 0 -42.69 0.531653 null null null null cpd16665 MNXM12760 PROPANENITRILE propane nitrile C3H5N 55 ModelSEED 0 1 0 null 0 7.47 0.2346 null null null null cpd16666 MNXM21225 PROPIONALDOXIME propane aldoxime C6H11N3O4 189 ModelSEED 0 1 0 null 0 -153.89 1.04584 null null null null cpd16667 MNXM8647 UDP-POLYSACCH_LPS generic udp-polysaccharide C7H11N2O5 203 ModelSEED -1 1 0 null 0 -194.71 0.774091 null null null null cpd16668 MNXM8648 WAX-ESTER generic wax esters C7H11N2O5 203 ModelSEED -1 1 0 null 0 -196.52 0.787182 null null null null cpd16669 MNXM8649 WAX-ESTER_W generic wax esters (mass) null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16670 MNXM22364 Unbranched cardiolipin Unbranched cardiolipin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16671 MNXM18746 Isobranched carbiolipin Isobranched carbiolipin C6H9N2O5 189 ModelSEED -1 1 0 null 0 -196.33 0.748781 null null null null cpd16672 MNXM16087 Anteisobranched cardiolipin Anteisobranched cardiolipin null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16673 MNXM22365 Unbranched phosphatidylethanolamine Unbranched phosphatidylethanolamine null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16674 MNXM18747 Isobranched phosphatidylethanolamine Isobranched phosphatidylethanolamine null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16675 MNXM16088 Anteisobranched phosphatidylethanolamine Anteisobranched phosphatidylethanolamine C15H27N2O8PRS 427 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16676 MNXM22366 Unbranched phosphatidylglycerol Unbranched phosphatidylglycerol C23H41N2O8PRS 537 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16677 MNXM18748 Isobranched phosphatidylglycerol Isobranched phosphatidylglycerol C21H37N2O8PRS 509 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16678 MNXM16089 Anteisobranched phosphatidylglycerol Anteisobranched phosphatidylglycerol C57H108O17P2 1126 ModelSEED -2 1 0 null 0 -735.54 4.51057 null null null null cpd16679 MNXM22370 Unbranched, unsubstituted lipoteichoic acid Unbranched, unsubstituted lipoteichoic acid C73H140O17P2 1350 ModelSEED -2 1 0 null 0 -709.62 5.80225 null null null null cpd16680 MNXM18752 Isobranched, unsubstituted lipoteichoic acid Isobranched, unsubstituted lipoteichoic acid C73H132O17P2 1342 ModelSEED -2 1 0 null 0 -620.18 5.50095 null null null null cpd16681 MNXM16093 Anteisobranched, unsubstituted lipoteichoic acid Anteisobranched, unsubstituted lipoteichoic acid C81H156O17P2 1462 ModelSEED -2 1 0 null 0 -696.66 6.46581 null null null null cpd16682 MNXM22368 Unbranched, glucose lipoteichoic acid Unbranched, glucose lipoteichoic acid C81H148O17P2 1454 ModelSEED -2 1 0 null 0 -607.22 6.11672 null null null null cpd16683 MNXM18750 Isobranched, glucose lipoteichoic acid Isobranched, glucose lipoteichoic acid C39H73NO8P 714 ModelSEED -1 1 0 null 0 -266.04 4.31801 null null null null cpd16684 MNXM16091 Anteisobranched, glucose lipoteichoic acid Anteisobranched, glucose lipoteichoic acid C43H81NO8P 770 ModelSEED -1 1 0 null 0 -259.56 4.52718 null null null null cpd16685 MNXM22369 Unbranched, N-acetyl-D-glucosamine lipoteichoic acid Unbranched, N-acetyl-D-glucosamine lipoteichoic acid C40H74O10P 745 ModelSEED -1 1 0 null 0 -364.86 4.22818 null null null null cpd16686 MNXM18751 Isobranched, N-acetyl-D-glucosamine lipoteichoic acid Isobranched, N-acetyl-D-glucosamine lipoteichoic acid C44H82O10P 801 ModelSEED -1 1 0 null 0 -358.38 4.44158 null null null null cpd16687 MNXM16092 Anteisobranched, N-acetyl-D-glucosamine lipoteichoic acid Anteisobranched, N-acetyl-D-glucosamine lipoteichoic acid C21H39N2O8PRS 511 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16688 MNXM22367 Unbranched, D-alanine lipoteichoic acid Unbranched, D-alanine lipoteichoic acid C27H49N2O8PRS 593 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16689 MNXM18749 Isobranched, D-alanine lipoteichoic acid Isobranched, D-alanine lipoteichoic acid C17H31N2O8PRS 455 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16690 MNXM16090 Anteisobranched, D-alanine lipoteichoic acid Anteisobranched, D-alanine lipoteichoic acid C6H11O2 115 ModelSEED -1 1 0 null 0 -80.27 0.384114 null null null null cpd16736 MNXM4388 co4051 C04051 C4H6N4O 126 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null DVNYTAVYBRSTGK-UHFFFAOYSA-N HMDB03192 2030;20544 InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8) C04051 C04051 CPD-3762 cpd16737 MNXM1104 mucl mucolactone C6H5O4 141 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null HPEKPJGPWNSAAV-UHFFFAOYSA-M 18080;11450;12150;19379;934;58372 InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/p-1 C04105 mucl cpd16738 MNXM114347 oca 4-oxalcitromalate C7H5O8 217 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null oca cpd16739 MNXM114348 omaketo 4-oxalomesaconate (keto form) C7H3O7 199 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null omaketo cpd16740 MNXM6576 2dhphaccoa 1,2-Dihydroxy-1,2-dihydrophenylacetyl-CoA C29H40N7O19P3S 915 ModelSEED -4 1 0 null 0 10000000 10000000 null null null null 2dhphaccoa cpd16741 MNXM2024 nfmalm N-Formyl maleamic acid C5H4NO4 142 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=CNC(=O)/C=C\C(=O)[O-] HSKSAKBZUITULZ-UPHRSURJSA-M 59911;59930 InChI=1S/C5H5NO4/c7-3-6-4(8)1-2-5(9)10/h1-3H,(H,9,10)(H,6,7,8)/p-1/b2-1- C18232 nfmalm CPD-12278 cpd16742 MNXM73204 pentso3 pentanesulfonate C5H11O3S 151 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCS(=O)(=O)[O-] InChI=1S/C5H12O3S/c1-2-3-4-5-9(6,7)8/h2-5H2,1H3,(H,6,7,8)/CRV:9.6 pentso3 CPD0-2075 cpd16743 MNXM6376 peptido_kt Peptidoglycan subunit of P.putida KT2440 C40H62N8O21 990 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null peptido_kt cpd16744 MNXM6198 C100mclPHA C10:0-Medium-chain length Polyhydroxyalkanoate. C10H18O2R 171 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C100mclPHA cpd16745 MNXM6199 C120mclPHA C12:0-Medium-chain length Polyhydroxyalkanoate. C12H22O2R 199 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C120mclPHA cpd16746 MNXM8355 C121mclPHA C12:1-Medium-chain length Polyhydroxyalkanoate. C12H20O2R 197 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C121mclPHA cpd16747 MNXM8356 C140mclPHA C14:0-Medium-chain length Polyhydroxyalkanoate. C14H26O2R 227 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C140mclPHA cpd16748 MNXM8357 C141mclPHA C14:1-Medium-chain length Polyhydroxyalkanoate. C14H24O2R 225 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C141mclPHA cpd16749 MNXM6200 C60mclPHA C6:0-Medium-chain length Polyhydroxyalkanoate C6H10O2R 115 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C60mclPHA cpd16750 MNXM6201 C80mclPHA C8:0-Medium-chain length Polyhydroxyalkanoate. C8H14O2R 143 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C80mclPHA cpd16751 MNXM12224 mclPHA Medium-chain length Polyhydroxyalkanoate (Total) C36H64O8R4 628 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null mclPHA cpd16752 MNXM1841 mclPHAg Medium-chain length Polyhydroxyalkanoate growing. R 1 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null mclPHAg cpd16753 MNXM6020 R-3hcddec5ecoa (R)-Hydroxydodecanoyl-5-en-CoA C33H52N7O18P3S 959 ModelSEED -4 1 0 null 0 10000000 10000000 null null null null R_3hcddec5ecoa cpd16754 MNXM6018 R-3hcmrs7ecoa (R)-3-hydroxy-cis-myristol-7-eoyl-CoA C35H56N7O18P3S 987 ModelSEED -4 1 0 null 0 10000000 10000000 null null null null R_3hcmrs7ecoa cpd16755 MNXM4928 R-3hdcoa (R)-Hydroxydecanoyl-CoA C31H50N7O18P3S 933 ModelSEED -4 1 0 null 0 10000000 10000000 null null null null R_3hdcoa cpd16756 MNXM4926 R-3hddcoa (R)-3-Hydroxydodecanoyl-CoA C33H54N7O18P3S 961 ModelSEED -4 1 0 null 0 10000000 10000000 null null null null IJFLXRCJWPKGKJ-IGYWURMESA-J 74276;74451 InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/t21-,22-,26-,27-,28+,32-/m1/s1 R_3hddcoa CPD-14918 cpd16757 MNXM4929 R-3hhcoa (R)-Hydroxyhexanoyl-CoA C27H42N7O18P3S 877 ModelSEED -4 1 0 null 0 10000000 10000000 null null null null R_3hhcoa cpd16758 MNXM162724 R-3hmrscoa (R)-3-hydroxytetradecanoyl-coa C35H58N7O18P3S 989 ModelSEED -4 1 0 null 0 10000000 10000000 null null null null OXBHKMHNDGRDCZ-FZFQHCCSSA-J 74277;74458 InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/t23-,24-,28-,29-,30+,34-/m1/s1 R_3hmrscoa CPD-14923 cpd16759 MNXM4930 R-3hocoa (R)-Hydroxyoctanoyl-CoA C29H46N7O18P3S 905 ModelSEED -4 1 0 null 0 10000000 10000000 null null null null R_3hocoa cpd16760 MNXM1160 2ahhm3hd (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl-trihydrogen-diphosphate C7H11N5O8P2 355.13866 ModelSEED 0 1 0 null 0 null null null null null null FCQGJGLSOWZZON-UHFFFAOYSA-K 15998 InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)/p-3 C04807 6hmhptpp DIHYDROPTERIN-CH2OH-PP cpd16761 MNXM13944 pino 1-phosphatidyl-P-myo-inositol null null ModelSEED 0 1 0 null 0 null null null null null null cpd16763 MNXM8053 2ahhmpo 2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-ol C7H9N5O2 195.1787 ModelSEED 0 1 0 null 0 null null null null null null 17083 cpd16764 MNXM9870 2no3me6obe 2-nonaprenyl-3-methyl-6-methoxy-1,4-benzoquinone C53H82O3 767.2164 ModelSEED 0 1 0 null 0 null null null null null COC1=CC(=O)[CH](/C(=C\C=C(\CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)/C)/C1=O)C XLPIHYMHOSPCOZ-IQSNHBBHSA-N 84531 InChI=1S/C53H80O3/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-50-49(11)51(54)39-52(56-12)53(50)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ CPD-11662 cpd16765 MNXM9977 2no6oph 2-nonaprenyl-6-hydroxyphenol C51H78O2 723.1638 ModelSEED 0 1 0 null 0 null null null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/Cc1cccc(c1O)O)/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C PKYZMVIVZPJXFM-XBVQZQHUSA-N 84517 InChI=1S/C51H78O2/c1-40(2)20-11-21-41(3)22-12-23-42(4)24-13-25-43(5)26-14-27-44(6)28-15-29-45(7)30-16-31-46(8)32-17-33-47(9)34-18-35-48(10)38-39-49-36-19-37-50(52)51(49)53/h19-20,22,24,26,28,30,32,34,36-38,52-53H,11-18,21,23,25,27,29,31,33,35,39H2,1-10H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-38+ CPD-9868 cpd16766 MNXM9872 2no6obe 2-nonaprenyl-6-methoxy-1,4-benzoquinone C52H80O3 753.1898 ModelSEED 0 1 0 null 0 null null null null null COC1=CC(=O)C=C(C1=O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C DSQJYJRTAYOLRM-JSGWLJPKSA-N 84529 InChI=1S/C52H78O3/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-49-38-50(53)39-51(55-11)52(49)54/h20,22,24,26,28,30,32,34,36,38-39H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+ CPD-11661 cpd16767 MNXM9873 2no6moph 2-nonaprenyl-6-methoxyphenol C52H80O2 737.1904 ModelSEED 0 1 0 null 0 null null null null null null 84522 cpd16768 MNXM6743 2nophe 2-nonaprenylphenol C51H78O 707.1644 ModelSEED 0 1 0 null 0 null null null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/Cc1ccccc1O)/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C MQWDEJWAPBLVSY-SSRAZKMSSA-N 84510 InChI=1S/C51H78O/c1-41(2)21-13-22-42(3)23-14-24-43(4)25-15-26-44(5)27-16-28-45(6)29-17-30-46(7)31-18-32-47(8)33-19-34-48(9)35-20-36-49(10)39-40-50-37-11-12-38-51(50)52/h11-12,21,23,25,27,29,31,33,35,37-39,52H,13-20,22,24,26,28,30,32,34,36,40H2,1-10H3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-39+ CPD-9863 cpd16769 MNXM6804 3hc14coa 3-hydroxy-C14-CoA C35H58N7O18P3S 989.857 ModelSEED -4 1 0 null 0 null null null null null null 62614 cpd16770 MNXM6805 3hc16coa 3-hydroxy-C16-CoA C37H62N7O18P3S 1017.911 ModelSEED -4 1 0 null 0 null null null null null null 62613 cpd16771 MNXM6806 3hc18coa 3-hydroxy-C18-CoA C39H66N7O18P3S 1045.964 ModelSEED -4 1 0 null 0 null null null null null null 71408 cpd16772 MNXM146349 3hc20coa 3-hydroxy-C20-CoA C41H70N7O18P3S 1074.017 ModelSEED -4 1 0 null 0 null null null null null null KNSVYMFEJLUJST-MJMSVFGZSA-J 71455 InChI=1S/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-30,34-36,40,49,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/t29?,30-,34-,35-,36+,40-/m1/s1 CE2247 cpd16773 MNXM8113 3hc22coa 3-hydroxy-C22-CoA C43H74N7O18P3S 1102.07 ModelSEED -4 1 0 null 0 null null null null null null 71456 cpd16774 MNXM10015 3hc24coa 3-hydroxy-C24-CoA C45H78N7O18P3S 1130.123 ModelSEED -4 1 0 null 0 null null null null null null 65051 cpd16775 MNXM10016 3hc26coa 3-hydroxy-C26-CoA C47H82N7O18P3S 1158.176 ModelSEED -4 1 0 null 0 null null null null null null 64959 cpd16776 MNXM10026 3hc10coa 3-hydroxydecanoyl-CoA C31H50N7O18P3S 933.753 ModelSEED -4 1 0 null 0 null null null null null null HIVSMYZAMUNFKZ-OUDFDEKCSA-J 86041 InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t19?,20-,24-,25-,26+,30-/m1/s1 cpd16777 MNXM10030 3hc6coa 3-hydroxyhexanoyl-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16778 MNXM10031 3hc12coa 3-hydroxylauroyl-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16779 MNXM162800 3hc8coa 3-hydroxyoctanoyl-CoA C29H46N7O18P3S 905.7 ModelSEED -4 1 0 null 0 null null null null null null ATVGTMKWKDUCMS-UGRYODIPSA-J 86040 InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17?,18-,22-,23-,24+,28-/m1/s1 cpd16780 MNXM10043 3kc4coa 3-keto-butanoyl-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16781 MNXM6819 3kc14coa 3-keto-C14-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16782 MNXM6820 3kc16coa 3-keto-C16-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16783 MNXM6821 3kc18coa 3-keto-C18-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16784 MNXM10044 3kc20coa 3-keto-C20-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16785 MNXM10045 3kc22coa 3-keto-C22-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16786 MNXM10046 3kc24coa 3-keto-C24-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16787 MNXM10047 3kc26coa 3-keto-C26-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16788 MNXM10048 3kc10coa 3-keto-decanoyl-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16789 MNXM10049 3kc12coa 3-keto-dodecanoyl-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16790 MNXM10050 3kc8coa 3-keto-octanoyl-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16791 MNXM10287 5p1d1aimi4ca 5-[(5-phospho-1-deoxy-D-ribulos-1-ylamino)methylideneamino]-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide null null ModelSEED 0 1 0 null 0 null null null null null null cpd16792 MNXM38352 5ergdeo 5alpha-ergosta-7,22-dien-3beta-ol null null ModelSEED 0 1 0 null 0 null null null null null null QOXPZVASXWSKKU-UEIWAABPSA-N 20651 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18-22,24-26,29H,9,11-17H2,1-6H3/b8-7+/t19-,20+,21-,22-,24+,25-,26-,27-,28+/m0/s1 cpd16794 MNXM10551 achybu acetohydroxybutyrate null null ModelSEED 0 1 0 null 0 null null null null null null cpd16795 MNXM10849 c20coa C20-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16796 MNXM10850 c22coa C22-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16797 MNXM10851 c24ac C24-acid null null ModelSEED 0 1 0 null 0 null null null null null null cpd16798 MNXM7142 c24coa C24-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16799 MNXM10852 c26ac C26-acid null null ModelSEED 0 1 0 null 0 null null null null null null cpd16800 MNXM17138 Dtagafurbp D-tagatofuranose-1,6-bisphosphate null null ModelSEED 0 1 0 null 0 null null null null null null cpd16801 MNXM17139 tagadur6p-D D-tagatofuranose-6-phosphate null null ModelSEED 0 1 0 null 0 null null null null null null cpd16803 MNXM5739 ergstest_SC ergosterol-ester C29H43O2R 423.6505 ModelSEED 0 1 0 null 0 null null null null null null 52320 cpd16804 MNXM8617 ffadecoa free-fatty-acids-diene-even-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16805 MNXM18175 glyphoino glycerophosphatidyl-D-myo-inositol null null ModelSEED 0 1 0 null 0 null null null null null null cpd16806 MNXM6279 glycephocho glycerophosphatidylcholine null null ModelSEED 0 1 0 null 0 null null null null null null cpd16807 MNXM11808 hexeac hexadecanoyl-9-ene-acid null null ModelSEED 0 1 0 null 0 null null null null null null cpd16808 MNXM6289 hedcoa hexadecanoyl-9-ene-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16809 MNXM8742 inmapdcer inositol-mannose-P-inositol-P-D-ceramide null null ModelSEED 0 1 0 null 0 null null null null null null cpd16810 MNXM8743 inmappcer inositol-mannose-P-inositol-P-P-ceramide null null ModelSEED 0 1 0 null 0 null null null null null null cpd16811 MNXM7447 inphdcer inositol-phosphoryl-D-ceramide null null ModelSEED 0 1 0 null 0 null null null null null null cpd16812 MNXM7448 inphpcer inositol-phosphoryl-P-ceramide null null ModelSEED 0 1 0 null 0 null null null null null null cpd16817 MNXM96591 lipid lipids null null ModelSEED 0 1 0 null 0 null null null null null null 5229279;5682283 cpd16818 MNXM96656 lysphchol lysophosphatidylcholine null null ModelSEED 0 1 0 null 0 null null null null null null 2239407 lpchol_cho cpd16819 MNXM12214 mainpdcer mannose-inositol-P-D-ceramide null null ModelSEED 0 1 0 null 0 null null null null null null cpd16820 MNXM12215 mainppcer mannose-inositol-P-P-ceramide null null ModelSEED 0 1 0 null 0 null null null null null null cpd16821 MNXM61758 meglu methylglucoside C7H14O6 194.183 ModelSEED 0 1 0 null 0 null null null null null null 25299 cpd16822 MNXM12356 acgluph N-acetyl-L-gamma-glutamyl-phosphate null null ModelSEED 0 1 0 null 0 null null null null null null cpd16823 MNXM20053 octeac octadecanoyl-9-ene-acid null null ModelSEED 0 1 0 null 0 null null null null null null cpd16824 MNXM6364 octde9encoa octadecanoyl-9-ene-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16825 MNXM4755 octdecancoa octadecanoyl-CoA C39H66O17N7P3S null ModelSEED -4 1 0 null 0 null null null null null null ocdccoa cpd16826 MNXM20218 metophe p-methylolphenol null null ModelSEED 0 1 0 null 0 null null null null null null cpd16827 MNXM21442 3h3kc22coa R-3-hydroxylhe-3-Keto-C22-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16828 MNXM7785 stearacp stearoyl-ACP null null ModelSEED 0 1 0 null 0 null null null null null null cpd16829 MNXM13003 tedeac tetradecanoyl-9-ene-acid null null ModelSEED 0 1 0 null 0 null null null null null null cpd16830 MNXM6450 tetdecoa tetradecanoyl-9-ene-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16831 MNXM155 thidit thioredoxin-dithiol null null ModelSEED 0 1 0 null 0 null null null null null null 15967;15239;9565 cpd16832 MNXM5955 tc14coa trans-2-C14-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16833 MNXM13072 tc141coa trans-2-C141-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16834 MNXM5956 tc16coa trans-2-C16-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16835 MNXM13073 tc161coa trans-2-C161-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16836 MNXM5957 tc18coa trans-2-C18-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16837 MNXM13074 tc181coa trans-2-C181-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16838 MNXM13075 tc20coa trans-2-C20-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16839 MNXM13076 tc22coa trans-2-C22-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16840 MNXM13077 tc24coa trans-2-C24-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16841 MNXM13078 tc26coa trans-2-C26-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16842 MNXM22113 tdeccoa trans-2-decaenoyl-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16843 MNXM22114 tddeccoa trans-2-dodecaenoyl-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16844 MNXM13089 t3c14coa trans-3-C14-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16845 MNXM13090 t3c16coa trans-3-C16-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16846 MNXM13091 t3c18coa trans-3-C18-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16847 MNXM13097 tbuenacp trans-but-2-enoyl-ACP null null ModelSEED 0 1 0 null 0 null null null null null null cpd16848 MNXM13136 tbuecoa trans-delta2-butaenoyl-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16849 MNXM22128 tdeacoa trans-delta2-decaenoyl-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16850 MNXM22129 tddeacoa trans-delta2-dodecaenoyl-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16851 MNXM13137 theacoa trans-delta2-hexaenoyl-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16852 MNXM13139 tocacoa trans-delta2-octaenoyl-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16853 MNXM10021 3hc4acp 3-hydroxybutanoyl-acp null null ModelSEED 0 1 0 null 0 null null null null null null cpd16854 MNXM10027 3hc12acp 3-hydroxydodecanoyl-acp null null ModelSEED 0 1 0 null 0 null null null null null null cpd16855 MNXM10025 3hc10acp 3-hydroxydecanoyl-acp null null ModelSEED 0 1 0 null 0 null null null null null null cpd16856 MNXM10029 3hc6acp 3-hydroxyhexanoyl-acp null null ModelSEED 0 1 0 null 0 null null null null null null cpd16857 MNXM10033 3hc8acp 3-hydroxyoctanoyl-acp C8H15O2RS null ModelSEED 0 1 0 null 0 null null null null null null cpd16858 MNXM10036 3hc16acp 3-hydroxypalmitoyl-acp null null ModelSEED 0 1 0 null 0 null null null null null null cpd16859 MNXM10040 3hc14acp 3-hydroxytetradecanoyl-acp null null ModelSEED 0 1 0 null 0 null null null null null null cpd16863 MNXM3895 aca acyl-acid null null ModelSEED 0 1 0 null 0 null null null null null null cpd16864 MNXM10847 c16a C16-aldehyde null null ModelSEED 0 1 0 null 0 null null null null null null cpd16865 MNXM13069 t24c14coa trans-2,4-C14-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16866 MNXM13070 t24c16coa trans-2,4-C16-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16867 MNXM13071 t24c18coa trans-2,4-C18-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16868 MNXM13086 t35c14coa trans-3,5-C14-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16869 MNXM13087 t35c16coa trans-3,5-C16-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16870 MNXM13088 t35c18coa trans-3,5-C18-CoA null null ModelSEED 0 1 0 null 0 null null null null null null cpd16871 MNXM9585 1agpc_SC 1-Acyl-sn-glycerol-3-phosphocholine, yeast-specific C2420H4922N100O700P100 null ModelSEED 0 1 0 null 0 null null null null null null cpd16872 MNXM35277 2mbac 2-methylbutyl acetate C7H14O2 null ModelSEED 0 1 0 null 0 null null null null null null XHIUFYZDQBSEMF-UHFFFAOYSA-N HMDB34166 50585 InChI=1S/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3 2mbac CPD-19624 cpd16873 MNXM5476 2mbtoh 2-methyl-1-butanol C5H12O null ModelSEED 0 1 0 null 0 null null null null null null QPRQEDXDYOZYLA-UHFFFAOYSA-N HMDB31527 48945 InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3 2mbtoh CPD-7033 cpd16874 MNXM5189 2mppal 2-methylpropanal C4H8O null ModelSEED 0 1 0 null 0 null null null null null null AMIMRNSIRUDHCM-UHFFFAOYSA-N HMDB31243 48943 InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3 2mppal CPD-7000 cpd16875 MNXM14578 3ipmmest 3-isopropylmalate-methyl-ester C8H13O5 null ModelSEED -1 1 0 null 0 null null null null null null 3ipmmest cpd16876 MNXM739 4hbzcoa 4-hydroxybenoyl-CoA C28H36N7O18P3S null ModelSEED -4 1 0 null 0 null null null null null null LTVXPVBFJBTNIJ-TYHXJLICSA-J HMDB06467;HMDB60140 15500;12004;12005;1859;20399;40998;57356 InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1 C02949 4hbzcoa CPD-201 cpd16877 MNXM12328 Nbfortyr N,N-bisformyl-dityrosine C20H22N2O8 null ModelSEED -2 1 0 null 0 null null null null null null cpd16878 MNXM63755 Nfortyr N-Formyl-L-tyrosine C10H10NO4 null ModelSEED -1 1 0 null 0 null null null null null null ROUWPHMRHBMAFE-VIFPVBQESA-M 50603 InChI=1S/C10H11NO4/c12-6-11-9(10(14)15)5-7-1-3-8(13)4-2-7/h1-4,6,9,13H,5H2,(H,11,12)(H,14,15)/p-1/t9-/m0/s1 Nfortyr cpd16879 MNXM17444 acon5m E-3-carboxyl-2-pentenedioate 5-methyl ester C7H6O6 null ModelSEED -2 1 0 null 0 null null null null null null acon5m cpd16880 MNXM11496 epistest_SC episterol ester, yeast-specific C1695H2995O101 null ModelSEED 0 1 0 null 0 null null null null null null cpd16881 MNXM17561 ergst3glc ergosterol 3-beta-D-glucoside C34H54O6 null ModelSEED 0 1 0 null 0 null null null null null null ergst3glc cpd16883 MNXM11548 fecostest_SC fecosterol ester, yeast-specific C1695H2995O101 null ModelSEED 0 1 0 null 0 null null null null null null cpd16884 MNXM57835 ibutac isobutyl acetate C6H12O2 null ModelSEED 0 1 0 null 0 null null null null null null GJRQTCIYDGXPES-UHFFFAOYSA-N HMDB31246 50569 InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3 ibutac CPD-19628 cpd16885 MNXM12085 lanostest_SC lanosterol ester, yeast-specific C1697H2999O101 null ModelSEED 0 1 0 null 0 null null null null null null cpd16886 MNXM5816 man2mi1p-D Mannose-(inositol-P)2 C18H31O22P2 null ModelSEED -3 1 0 null 0 null null null null null null man2mi1p__D cpd16887 MNXM61129 manmi1p-D mannose-1D-myo-Inositol 1-phosphate C12H21O14P null ModelSEED -2 1 0 null 0 null null null null null null UJXBXUSHOWRLIG-JDLYWALLSA-L 60448 InChI=1S/C12H23O14P/c13-1-2-3(14)4(15)9(20)12(24-2)25-10-7(18)5(16)6(17)8(19)11(10)26-27(21,22)23/h2-20H,1H2,(H2,21,22,23)/p-2/t2-,3-,4+,5-,6-,7+,8-,9+,10-,11-,12?/m1/s1 manmi1p__D CPD-16385 cpd16888 MNXM146422 ocdcya octadecadienoate (n-C18:2) C18H31O2 null ModelSEED -1 1 0 null 0 null null null null null null cpd16891 MNXM722805 ppmi1346p Diphosphoinositol tetrakisphosphate C6H7O24P6 null ModelSEED -11 1 0 null 0 null null null null null null ppmi1346p cpd16896 MNXM13278 zymstest_SC zymosterol ester, yeast-specific C1694H2993O101 null ModelSEED 0 1 0 null 0 null null null null null null cpd16897 MNXM10007 3h2mbcoa 3-Hydroxy-2-methyl-butyryl-CoA C26H41N7O18P3S 864 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null 70829 cpd16898 MNXM1058 3hbutcoa 3-Hydroxybutyryl-CoA C25H39N7O18P3S 850 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null QHHKKMYHDBRONY-WZZMXTMRSA-J HMDB01166;HMDB02383 15452;10879;10984;18667;323;57315 InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,14-,18-,19-,20+,24-/m1/s1 C03561 CPD-650 cpd16899 MNXM8290 a1mycolate alpha-meroacyl-1-mycolate C80H155O3 1163 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16900 MNXM10674 a1mycolateppm alpha-meroacyl-1-mycolate-ppm C91H174O14P2 1552 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null cpd16901 MNXM6168 a1tmm alpha1-trehalose-monomyclolate C92H176O13 1488 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16902 MNXM10685 a1tmmp alpha1-trehalose-monomyclolate-phosphate C92H176O16P 1567 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16903 MNXM8291 a3mycolate alpha-meroacyl-3-mycolate C79H153O3 1149 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16904 MNXM15943 a3mycolateppm alpha-meroacyl-3-mycolate-ppm C90H172O14P2 1538 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null cpd16905 MNXM10672 amero1ACP alpha-meroacyl-1-ACP-2-cyclopropane-rings C65H123N2O8PRS 1123 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16906 MNXM10673 amero1AMP alpha-meroacyl-1-AMP C64H115N5O8P 1112 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16907 MNXM10675 amero3ACP alpha-meroacyl-3-ACP-2-cyclopropane-rings C64H121N2O8PRS 1109 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16908 MNXM10676 amero3AMP alpha-meroacyl-3-AMP C63H113N5O8P 1098 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16909 MNXM11429 behenicACP docosanoyl-ACP C33H63N2O8PRS 679 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16910 MNXM10839 butcoa Butyrate-Coa C25H39N7O17P3S 834 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null cpd16911 MNXM7182 c19behenACP cis-19-docosanoyl-ACP C33H61N2O8PRS 677 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16912 MNXM8425 c19c37C40oylACP cis-19-cis-37-C38oyl-ACP C51H95N2O8PRS 927 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16913 MNXM10972 c19c37C56oylACP cis-19-cis-37-C56oyl-ACP C67H127N2O8PRS 1151 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16914 MNXM10973 c19c37C58oylACP cis-19-cis-37-C58oyl-ACP C69H131N2O8PRS 1179 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16915 MNXM11010 c19C38oylACP cis-C38oyl-ACP C49H93N2O8PRS 901 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16916 MNXM8426 c19c39C42oylACP cis-19-cis-39-C42oyl-ACP C53H99N2O8PRS 955 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16917 MNXM10974 c19c39C56oylACP cis-19-cis-39-C56oyl-ACP C67H127N2O8PRS 1151 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16918 MNXM10975 c19c39C58oylACP cis-19-cis-39-C58oyl-ACP C69H131N2O8PRS 1179 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16919 MNXM10970 c19C40oylACP cis-19-C40oyl-ACP C51H97N2O8PRS 929 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16920 MNXM10976 c19c41C44oylACP cis-19-cis-41-C44oyl-ACP C55H103N2O8PRS 983 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16921 MNXM10977 c19c41C56oylACP cis-19-cis-41-C56oyl-ACP C67H127N2O8PRS 1151 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16922 MNXM10971 c19C42oylACP cis-19-C42oyl-ACP C53H101N2O8PRS 957 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16923 MNXM10982 c21c37C40oylACP cis-21-cis-37--C38oyl-ACP C51H95N2O8PRS 927 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16924 MNXM8427 c21c37C52oylACP cis-21-cis-37--C52oyl-ACP C63H119N2O8PRS 1095 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16925 MNXM10981 c21C38oylACP cis-21-C38oyl-ACP C49H93N2O8PRS 901 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16926 MNXM10984 c21lignocerACP cis-21-tetracosanoyl-ACP C35H65N2O8PRS 705 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16927 MNXM10999 c37C57oylACP cis-37-C57oyl-ACP C68H131N2O9PRS 1183 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16928 MNXM11000 c37C58oylACP cis-37-C58oyl-ACP C69H133N2O9PRS 1197 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16929 MNXM11001 c37C59oylACP cis-37-C59oyl-ACP C70H135N2O9PRS 1211 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16930 MNXM11002 c37C60oylACP cis-37-C60oyl-ACP C71H137N2O9PRS 1225 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16931 MNXM8428 c39C57oylACP cis-39-C57oyl-ACP C68H131N2O9PRS 1183 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16932 MNXM11005 c39C59oylACP cis-39-C59oyl-ACP C70H135N2O9PRS 1211 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16933 MNXM8430 c41C57oylACP cis-41-C57oyl-ACP C68H131N2O9PRS 1183 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16934 MNXM11008 c41C58oylACP cis-41-C58oyl-ACP C69H133N2O9PRS 1197 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16935 MNXM8433 ck1mycolate cis-cyclopropane-keto-meroacid-1-mycolate C84H163O4 1235 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16936 MNXM11066 ck1mycolateppm cis-cyclopropane-keto-meroacid-1-mycolate-ppm C95H182O15P2 1624 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null cpd16937 MNXM11108 ck1tmm cis-keto1-trehalose-monomyclolate C96H184O14 1560 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16938 MNXM11109 ck1tmmp cis-keto1-trehalose-monomyclolate-phosphate C96H184O17P 1639 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16939 MNXM11064 ckmero1ACP cis-cyclopropane-keto-meroacid-1-ACP C69H131N2O9PRS 1195 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16940 MNXM11065 ckmero1AMP cis-cyclopropane-keto-meroacid-1-AMP C68H123N5O9P 1184 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16941 MNXM8434 cm1mycolate cis-cyclopropane-methoxy-meroacid-1-mycolate C85H167O4 1251 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16942 MNXM11069 cm1mycolateppm cis-cyclopropane-methoxy-meroacid-1-mycolate-ppm C96H186O15P2 1640 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null cpd16943 MNXM11112 cm1tmm cis-methoxy1-trehalose-monomyclolate C97H188O14 1576 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16944 MNXM11113 cm1tmmp cis-methoxy1-trehalose-monomyclolate-phosphate C97H188O17P 1655 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16945 MNXM8373 cmcbtt carboxymycobactin-T--R8-carbon--final-carbon-is-carboxyl-group C33H46N5O12 704 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16946 MNXM11067 cmmero1ACP cis-cyclopropane-methoxy-meroacid-1-ACP C70H135N2O9PRS 1211 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16947 MNXM11068 cmmero1AMP cis-cyclopropane-methoxy-meroacid-1-AMP C69H127N5O9P 1200 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16948 MNXM11904 fcmcbtt iron-III--chelated-carboxymycobactin-T--R8-carbon--final-carbon-is-carboxyl-group C33H44N5O12 702 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16949 MNXM9727 k19c39C59oylACP 19-keto-cis-39-C59oyl-ACP C70H133N2O9PRS 1209 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16950 MNXM9728 k19c41C57oylACP 19-keto-cis-41-C57oyl-ACP C68H129N2O9PRS 1181 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16951 MNXM8812 k2mycolate keto-meroacid-2-mycolate C84H163O4 1235 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16952 MNXM18826 k2mycolateppm keto-meroacid-2-mycolate-ppm C95H182O15P2 1624 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null cpd16953 MNXM8814 k3mycolate keto-meroacid-3-mycolate C83H161O4 1221 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16954 MNXM18827 k3mycolateppm keto-meroacid-3-mycolate-ppm C94H180O15P2 1610 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null cpd16955 MNXM12029 kmero2ACP keto-meroacid-2-ACP C69H131N2O9PRS 1195 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16956 MNXM12030 kmero2AMP keto-meroacid-2-AMP C68H123N5O9P 1184 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16957 MNXM8813 kmero3ACP keto-meroacid-3-ACP C68H129N2O9PRS 1181 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16958 MNXM12031 kmero3AMP keto-meroacid-3-AMP C67H121N5O9P 1170 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16959 MNXM12252 m_aco Methyl-isoaconitate C7H5O6 185 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null cpd16960 MNXM92457 m_cit Methyl-Citrate C7H7O7 203 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null cpd16961 MNXM8873 m2mycolate methoxy-meroacid-2-mycolate C85H167O4 1251 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16962 MNXM19307 m2mycolateppm methoxy-meroacid-2-mycolate-ppm C96H186O15P2 1640 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null cpd16963 MNXM8874 m3mycolate methoxy-meroacid-3-mycolate C84H165O4 1237 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16964 MNXM19308 m3mycolateppm methoxy-meroacid-3-mycolate-ppm C95H184O15P2 1626 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null cpd16965 MNXM12246 mmero2ACP methoxy-meroacyl-ACP-2 C70H135N2O9PRS 1211 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16966 MNXM12247 mmero2AMP methoxy-meroacyl-AMP-2 C69H127N5O9P 1200 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16967 MNXM11003 mmero3ACP cis-39-C58oyl-ACP C69H133N2O9PRS 1197 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16968 MNXM11004 mmero3AMP cis-39-C58oyl-AMP C68H125N5O9P 1186 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16969 MNXM7983 pa160190 1-2-sn-glycerol-3-phosphate-C16-C19 C38H74O8P 689 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16970 MNXM7984 pa190190 1-2-sn-glycerol-3-phosphate-C19-C19 C41H80O8P 731 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16971 MNXM20375 peptido_TB1 peptidoglycan-subunit--for-Mycobacterium-tuberculosis-TB1 C39H64N8O19 948 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null cpd16972 MNXM20376 peptido_TB2 peptidoglycan-subunit--for-Mycobacterium-tuberculosis-TB2 C39H64N8O19 948 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null cpd16973 MNXM2417 ppm Polyprenyl-mannose C11H20O12P2 406 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null cpd16974 MNXM12650 ptd1ino160 phosphatidyl-1D-myo-inositol-C160 C41H78O13P 809 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16975 MNXM13749 rmmsa R-Methylmalonate-semialdehyde C4H5O3 101 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null VOKUMXABRRXHAR-GSVOUGTGSA-M InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/p-1/t3-/m1/s1 C21030 CPD-12177 cpd16976 MNXM5941 rthma tetra-mycolyl-hexa-arabinose-compounds--all C86H167O4 1263 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16977 MNXM12987 tamlgnc tetra-methyl-lignoceric-acid C28H55O2 423 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16978 MNXM7831 tdm1 trehalose-dimycolate--alpha-mycolate--methoxymycolate-tdm1 C177H342O16 2722 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16979 MNXM7832 tdm2 trehalose-dimycolate--alpha-mycolate--methoxymycolate-tdm2 C179H346O16 2750 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16980 MNXM7830 tdm3 trehalose-dimycolate--alpha-mycolate--ketomycolate-tdm3 C176H338O16 2706 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16981 MNXM7833 tdm4 trehalose-dimycolate--alpha-mycolate--methoxymycolate-tdm4 C178H342O16 2734 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16982 MNXM9163 tk1mycolate trans-cyclopropane-keto-meroacid-1-mycolate C86H167O4 1263 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16983 MNXM13100 tk1mycolateppm trans-cyclopropane-keto-meroacid-1-mycolate-ppm C97H186O15P2 1652 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null cpd16984 MNXM13141 tk1tmm trans-keto-1-trehalose-monomyclolate C98H188O14 1588 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16985 MNXM13142 tk1tmmp trans-keto-1-trehalose-monomyclolate-phosphate C98H188O17P 1667 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16986 MNXM13098 tkmero1ACP trans-cyclopropane-keto-meroacid-1-ACP C71H135N2O9PRS 1223 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16987 MNXM13099 tkmero1AMP trans-cyclopropane-keto-meroacid-1-AMP C70H127N5O9P 1212 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16988 MNXM9164 tm1mycolate trans-cyclopropane-methoxy-meroacid-1-mycolate C87H171O4 1279 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16989 MNXM13103 tm1mycolateppm trans-cyclopropane-methoxy-meroacid-1-mycolate-ppm C98H190O15P2 1668 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null cpd16990 MNXM13145 tm1tmm trans-methoxy-1-trehalose-monomyclolate C99H192O14 1604 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16991 MNXM13146 tm1tmmp trans-methoxy-1-trehalose-monomyclolate-phosphate C99H192O17P 1683 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16992 MNXM13016 tmha1 tetramycolyl-hexaarabinoside--tdm1--tdm2-tre---Mtb C368H706O41 5778 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16993 MNXM13017 tmha2 tetramycolyl-hexaarabinoside--tdm1--tdm3--tre---Mtb C365H698O41 5734 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16994 MNXM13018 tmha3 tetramycolyl-hexaarabinoside--tdm1--tdm4--tre---Mtb C367H702O41 5762 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16995 MNXM13019 tmha4 tetramycolyl-hexaarabinoside--tdm2--tdm3--tre---Mtb C367H702O41 5762 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16996 MNXM13020 tmha5 tetramycolyl-hexaarabinoside--tdm2--tdm4--tre---Mtb C369H706O41 5790 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16997 MNXM13021 tmha6 tetramycolyl-hexaarabinoside--tdm3--tdm4--tre---Mtb C366H698O41 5746 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd16998 MNXM7838 tmlgnc tri-methyl-lignoceric-acid-TB C27H53O2 409 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd16999 MNXM13101 tmmero1ACP trans-cyclopropane-methoxy-meroacid-1-ACP C72H139N2O9PRS 1239 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd17000 MNXM13102 tmmero1AMP trans-cyclopropane-methoxy-meroacid-1-AMP C71H131N5O9P 1228 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd17001 MNXM13607 5678thh (6R)-6-(L-erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroypterin C9H14N4O3 226 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17002 MNXM4391 5drib 5-Deoxy-D-ribose C5H10O4 134 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null WDRISBUVHBMJEF-MROZADKFSA-N 62012 InChI=1S/C5H10O4/c1-3(7)5(9)4(8)2-6/h2-5,7-9H,1H3/t3-,4+,5-/m1/s1 5drib CPD0-2167 cpd17003 MNXM8466 Cr(OH)3 Cr(OH)3 H3CrO3 103 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17004 MNXM11134 ckdo8n CMP-8-amino-3,8-dideoxy-D-manno-oct-2-ulosonic acid C17H26N4O14P 541 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17005 MNXM47356 cobalt3 Co3+ Co 59 ModelSEED 3 1 0 null 0 10000000 10000000 null null null [Co+3] JAWGVVJVYSANRY-UHFFFAOYSA-N 49415;23338;49413 InChI=1S/Co/q+3 CO+3 cpd17006 MNXM11417 dna_Son DNA, Shewanella oneidensis MR-1 C977H1127N373O600P100 30773 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17007 MNXM8754 fa11ACP Iso-C17:0 ACP C17H33OX 254 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17008 MNXM58383 fa13 Iso-C13:0 C13H25O2 213 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null SIOLDWZBFABPJU-UHFFFAOYSA-M 77197;77359 InChI=1S/C13H26O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)/p-1 cpd17009 MNXM8747 fa13ACP Iso-C13:0 ACP C13H25OX 198 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17010 MNXM8603 fa14ACP Fatty Acid (n-C5:0 ACP) C5H9OX 86 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17011 MNXM8748 fa1ACP Iso-C14:0 ACP C14H27OX 212 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17012 MNXM8750 fa3ACP iso-C15:0 ACP C15H29OX 226 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17013 MNXM8752 fa6ACP Iso-C16:0 ACP C16H31OX 240 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17014 MNXM7450 fa7ACP Iso-C7:0 ACP C7H13OX 114 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17015 MNXM8756 fa8ACP Iso-C6:0 ACP C6H11OX 100 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17016 MNXM11560 fdxo-4:2 ferrodoxin (oxidized form 4:2) Fe8S8X 705 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17017 MNXM11561 fdxr-4:2 ferrodoxin (reduced form 4:2) Fe8S8X 705 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17018 MNXM8708 hpdACP heptadecanoyl-ACP (n-C17:0ACP) C17H33OX 254 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17019 MNXM8706 hpdca heptadecanoate (n-C17:0) C17H33O2 269 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17020 MNXM8709 hpde heptadecenoate (n-C17:1) C17H31O2 267 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17021 MNXM8710 hpdeACP heptadecenoyl ACP (C17:1ACP) C17H31OX 252 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17022 MNXM11942 kdo8nlipa Kdo8N-lipid (A) C102H187N3O31P2 2011 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17023 MNXM11943 kdo8nlipid4 Kdo8N-lipid IV(A) C76H139N3O29P2 1619 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17024 MNXM11944 kdo8nlipid4L Kdo8N-lipid IV(A) with laurate C88H161N3O30P2 1801 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17025 MNXM12139 lps_SO lps (S. oneidensis MR-1) C135H241N4O63P4 3049 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17026 MNXM1843 mmql7 methymenaquinol 7 C47H68O2 664 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17027 MNXM1755 mmqn7 methylmenaquinone 7 C47H66O2 662 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17028 MNXM12197 mn4o Manganese(IV) oxide MnO2 87 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=[Mn]=O InChI=1S/Mn.O2 cpd17029 MNXM8998 pdACP pentadecanoyl-ACP (n-C15:0ACP) C15H29OX 226 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17030 MNXM8999 pde pentadecenoate (n-C15:1) C15H27O2 239 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17031 MNXM9000 pdeACP pentadecenoyl-ACP (C15:1ACP) C15H27OX 224 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17032 MNXM12609 peptx Peptidoglycan subunit crosslinked C37H55N7O19 901 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17033 MNXM12774 protein_Son_aerobic protein for shewanella MR-1 (aerobic growth) C47395H74290N13364O15024S364 1082160 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17034 MNXM8997 ptdca pentadecanoate (n-C15:0) C15H29O2 241 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17035 MNXM12898 rna_Son RNA, Shewanella oneidensis MR-1 C950H1073N373O700P100 31995 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17036 MNXM22377 unknown1 Unknown Product C8H10N2O6 230 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17037 MNXM13235 urdio Uranium dioxide O2U 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17038 MNXM13236 urnyl Uranyl O2U 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17039 MNXM11919 Isopentenyl phosphate Isopentenyl phosphate C5H9O4P 164 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CC(=C)CCOP(=O)([O-])[O-] QMZRXYCCCYYMHF-UHFFFAOYSA-L 65078;65121 InChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h1,3-4H2,2H3,(H2,6,7,8)/p-2 C20345 CPD-10818 cpd17040 MNXM101100 DMAP DMAP C5H9O4P 164 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CC(=CCOP(=O)([O-])[O-])C MQCJHQBRIPSIKA-UHFFFAOYSA-L 88052;88245 InChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h3H,4H2,1-2H3,(H2,6,7,8)/p-2 C21214 CPD-14332 cpd17041 MNXM78334 proteinsynth Protein biosynthesis null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17042 MNXM51417 dnarep DNA replication null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17043 MNXM81014 rnatrans RNA transcription null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd17044 MNXM32817 1hphe 1-hydroxyphenazine C12H8N2O null ModelSEED 0 1 0 null 0 0 0 null null null Oc1cccc2c1nc1ccccc1n2 SVRNCBGWUMMBQB-UHFFFAOYSA-N 62216 InChI=1S/C12H8N2O/c15-11-7-3-6-10-12(11)14-9-5-2-1-4-8(9)13-10/h1-7,15H C21477 CPD-18561 cpd17045 MNXM10808 2bhdccoa beta-hydroxydecanoyl-beta-hydroxydecanoyl-S-CoA C41H68N7O20P3S null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17046 MNXM9839 2hddACP 2-hydroxydodecanoyl-[acyl-carrier protein] C12H23O2X null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17047 MNXM21648 2hmyrsACP S-2-hydroxymyristoyl-[acyl-carrier protein] C14H27O2X null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17048 MNXM14327 2oxtp 2-oxo-3-p-tolylpropanate C9H7O3 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17049 MNXM9988 3ampa 3-aminopropanaldehyde C3H7NO null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17050 MNXM36513 3h3h 3-hydroxydecanoyl-3-hydroxydecanoate C20H38O5 null ModelSEED 0 1 0 null 0 0 0 null null null null ZFPAFAWFRTWCSK-UHFFFAOYSA-M 62239;62406 InChI=1S/C20H38O5/c1-3-5-7-9-11-13-17(21)15-20(24)25-18(16-19(22)23)14-12-10-8-6-4-2/h17-18,21H,3-16H2,1-2H3,(H,22,23)/p-1 cpd17051 MNXM9418 3hocdacp (3R)-3-Hydroxyoctadecanoyl-[acyl-carrier protein] C18H35O2X null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17052 MNXM14724 4coxbut 4-carbamoyl-2-oxobutanate C5H6NO4 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17053 MNXM10332 5mpca 5-methylphenazine-1-carboxylic acid betaine C14H11N2O2 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17054 MNXM21385 PA_KDO2lipidA Pseudomonas aeruginosa KDO2-lipidA C96H168N2O39P2 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17055 MNXM12797 PA_KDOlipidA Pseudomonas aeruginosa KDO-lipidA C88H157N2O32P2 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17056 MNXM12796 PA_LPS_A Pseudomonas aeruginosa A-band lipopolysaccharide C189H341N8O127P9 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17057 MNXM21384 PA_LPS_B Pseudomonas aeruginosa B-band lipopolysaccharide C182H322N9O116P7 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17058 MNXM79613 PA_core1_lipidA Pseudomonas aeruginosa LPS core precursor 1+KDO2-lipidA C103H181N2O45P2 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17059 MNXM21386 PA_core2_lipidA Pseudomonas aeruginosa LPS core precursor 2+KDO2-lipidA C110H194N2O51P2 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17060 MNXM12799 PA_core3_lipidA Pseudomonas aeruginosa LPS core precursor 3+KDO2-lipidA C116H205N2O56P2 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17061 MNXM12800 PA_core4_lipidA Pseudomonas aeruginosa LPS core precursor 4+KDO2-lipidA C134H238N2O71P2 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17062 MNXM12801 PA_core5_lipidA Pseudomonas aeruginosa LPS core precursor 5+KDO2-lipidA C146H260N2O79P2 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17063 MNXM12802 PA_core6_lipidA Pseudomonas aeruginosa LPS core precursor 6+KDO2-lipidA C152H271N2O84P2 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17064 MNXM12803 PA_core7_lipidA Pseudomonas aeruginosa LPS core precursor 7+KDO2-lipidA C152H268N2O93P5 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17065 MNXM9064 PA_core_lipidA Pseudomonas aeruginosa LPS core+KDO2-lipidA C156H274N4O95P5 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17066 MNXM9062 PA_lipidA Pseudomonas aeruginosa Lipid A C80H146N2O25P2 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17067 MNXM12804 PA_lipidAds Pseudomonas Lipid A Disaccharide C56H103N2O20P null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17068 MNXM9063 PA_lipidApre Pseudomonas aeruginosa Lipid A precursor C56H102N2O23P2 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17069 MNXM12798 PA_lipidX Pseudomonas aeruginosa Lipid X C28H52NO12P null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17070 MNXM9203 PA_u23ga UDP-2-NH-(3OH-C12:0),3-O-(3OH-C10:0)glucosamine C37H63N3O20P2 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17071 MNXM13215 PA_u3aga UDP-3-O-(3OH-C10:0)-N-acetylglucosamine C27H43N3O19P2 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17072 MNXM13214 PA_u3hga UDP-3-O-(3OH-C10:0)-D-glucosamine C25H42N3O18P2 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17073 MNXM2042 a4dic 2-amino-2-deoxyisochorismic acid C10H10NO5 null ModelSEED 0 1 0 null 0 0 0 null null null C=C(C(=O)[O-])O[C@H]1C=CC=C([C@@H]1[NH3+])C(=O)[O-] OKLGKGPAZUNROU-YUMQZZPRSA-M 49197;58792 InChI=1S/C10H11NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-1/t7-,8-/m0/s1 C18054 CPD-9517 cpd17074 MNXM10555 algna Acetylated Alginate C14H18O13 null ModelSEED 0 1 0 null 0 0 0 null null null null Acetylated-Alginate cpd17075 MNXM11495 algne Epimerized Alginate Dimer C12H16O12 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17076 MNXM11327 damval delta-aminovalerate C5H13NO2 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17077 MNXM3745 dhha trans-2,3-dihydro-3-hydroxyanthranilic acid C7H8NO3 null ModelSEED 0 1 0 null 0 0 0 null null null O[C@H]1C=CC=C([C@@H]1[NH3+])C(=O)[O-] XBTXTLKLSHACSS-WDSKDSINSA-N 60844;43073;60849 InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m0/s1 C19830 CPD-9518 cpd17078 MNXM9826 hhq 2-heptyl-4-quinolone C16H21NO null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17079 MNXM14501 hoxpoxp 3-(4-hydroxyphenyl)-2-oxopropanoate C9H7O4 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17080 MNXM18947 llrhh L-rhamnosyl-Lrhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate C32H58O13 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17081 MNXM59526 lrhh L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate C26H48O9 null ModelSEED 0 1 0 null 0 0 0 null null null null PPMPLIBYTIWXPG-MSJADDGSSA-M 62238;62255 InChI=1S/C26H48O9/c1-4-6-8-10-12-14-19(16-21(27)28)34-22(29)17-20(15-13-11-9-7-5-2)35-26-25(32)24(31)23(30)18(3)33-26/h18-20,23-26,30-32H,4-17H2,1-3H3,(H,27,28)/p-1/t18-,19?,20?,23-,24+,25+,26-/m0/s1 Mono-Rhamnolipids cpd17082 MNXM12333 n3oxdd-hsl N-(3-oxo-dodecanoyl)-L-homoserine lactone C16H27NO4 null ModelSEED 0 1 0 null 0 0 0 null null null CCCCCCCCCC(=O)CC(=O)N[CH]1CCOC1=O PHSRRHGYXQCRPU-AWEZNQCLSA-N 44534 InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m0/s1 C21201 CPD-10783 cpd17083 MNXM9013 pca phenazine-1-carboxylic acid C13H8N2O2 null ModelSEED 0 1 0 null 0 0 0 null null null [O-]C(=O)c1cccc2c1nc1ccccc1n2 JGCSKOVQDXEQHI-UHFFFAOYSA-M 62248;62412 InChI=1S/C13H8N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,(H,16,17)/p-1 C21442 CPD-9522 cpd17084 MNXM74891 phe1c phenazine-1-carboxamide C13H9N3O null ModelSEED 0 1 0 null 0 0 0 null null null null KPZYYKDXZKFBQU-UHFFFAOYSA-N 62240 InChI=1S/C13H9N3O/c14-13(17)8-4-3-7-11-12(8)16-10-6-2-1-5-9(10)15-11/h1-7H,(H2,14,17) cpd17085 MNXM9825 pqs 2-heptyl-3-hydroxy-4-quinolone C16H21NO2 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17086 MNXM12885 rha1glcnacppund Rha-(alpha1,3)-N-acetylglucosamine pyrophosphorylundecaprenol C70H117N4O18P3 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17087 MNXM12884 rha3glcnacppund Rha-(a1,3)-Rha-(a1,3)-Rha-(a1,3)-N-acetylglucosamine pyrophosphorylundecaprenol C82H143N4O32P5 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17088 MNXM12883 rha4glcnacppund Rha-(a1,2)-Rha-(a1,3)-Rha-(a1,3)-Rha-(a1,3)-N-acetylglucosamine pyrophosphorylundecaprenol C88H156N4O39P6 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17089 MNXM22110 tda10CoA Trans-2,3-didehydroacyl-CoA (C10) C31H48N7O17P3S null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17090 MNXM22111 tda8CoA Trans-2,3-didehydroacyl-CoA (C8) C29H44N7O17P3S null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17091 MNXM22107 ttda8CoA trans,trans-2,3,4,5-tetradehydroacyl-CoA (C8) C29H42N7O17P3S null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17092 MNXM13220 uacfuc UDP-N-acetyl fucosamine C17H25N3O16P2 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17093 MNXM13222 uacman(2NAc*)A UDP-N-acetyl-D-mannosamine (2NAc(CH3C=NH)) acid C17H27N4O17P2 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17094 MNXM9208 uacman(2NAc3N)A UDP-N-acetyl-D-mannosamine (2NAc3N) acid C17H27N4O17P2 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17095 MNXM13224 uacman(2NAc3NAc)A UDP-N-acetyl-D-manosamine (2NAc3NAc) acid C19H29N4O18P2 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17096 MNXM13223 uacman3N UDP-N-acetyl-D-mannosamine-3-N C17H28N4O17P2 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17097 MNXM21715 ubq8h semiquinone-8 C49H75O4 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17098 MNXM11606 udcppf Fuc2NAc-PP-Undecaprenyl C63H103NO11P2 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17099 MNXM12191 udcppfm Man(2NAc3NAc)A-(beta1,3)-Fuc2NAc-PP-Undecaprenyl C71H119N3O19P3 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17100 MNXM12190 udcppfmm Man(2NAc3N)(3,-CH3C=NH)A-(beta1,4)-Man(2NAc3NAc)A-(beta1,3)-Fuc2NAc-PP-Undecaprenyl C81H137N5O28P4 null ModelSEED 0 1 0 null 0 0 0 null null null null cpd17104 MNXM161369 Suplatast Suplatast C16H26NO4S null ModelSEED 0 1 0 null 0 null null null null null CCOC[CH](COc1ccc(cc1)NC(=O)CC[S+](C)C)O DYZJXZOQQRXDLE-UHFFFAOYSA-O 32172 InChI=1S/C16H25NO4S/c1-4-20-11-14(18)12-21-15-7-5-13(6-8-15)17-16(19)9-10-22(2)3/h5-8,14,18H,4,9-12H2,1-3H3/p+1 C12869 cpd17105 MNXM51238 Discodermolide Discodermolide C33H55NO8 null ModelSEED 0 1 0 null 0 null null null null null C=C/C=C\[C@@H]([C@@H]([C@H]([C@@H]([C@H](C/C(=C\[C@@H]([C@H]([C@H](/C=C\[C@H](C[C@@H]1OC(=O)[C@@H]([C@H]([C@H]1C)O)C)O)C)O)C)/C)C)O)C)OC(=O)N)C AADVCYNFEREWOS-OBRABYBLSA-N 80700 InChI=1S/C33H55NO8/c1-10-11-12-20(4)31(42-33(34)40)24(8)29(37)22(6)16-18(2)15-21(5)28(36)19(3)13-14-26(35)17-27-23(7)30(38)25(9)32(39)41-27/h10-15,19-31,35-38H,1,16-17H2,2-9H3,(H2,34,40)/b12-11-,14-13-,18-15-/t19-,20-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30-,31-/m0/s1 C16746 cpd17106 MNXM40104 Acetyllycopsamine Acetyllycopsamine C17H27NO6 null ModelSEED 0 1 0 null 0 null null null null null CC(=O)O[C@@H]1CC[NH+]2[C@@H]1C(=CC2)COC(=O)C([C@@H](O)C)(C(C)C)O RKDOFSJTBIDAHX-OFSOMGBPSA-O 80703 InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/p+1/t11-,14+,15+,17-/m0/s1 C16751 cpd17107 MNXM40116 Acevaltrate Acevaltrate C24H32O10 null ModelSEED 0 1 0 null 0 null null null null null CC(CC(=O)O[C@@H]1OC=C(C2=C[C@@H]([C@@]3([C@@H]12)CO3)OC(=O)CC(OC(=O)C)(C)C)COC(=O)C)C FWKBQAVMKVZEOT-STCFVSJZSA-N HMDB34494 80704 InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3/t18-,21+,22-,24+/m0/s1 C16752 cpd17108 MNXM46752 Ciguatoxin I Ciguatoxin I C60H86O19 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H](/C=C/[C@H]1C=CC[C@H]2[C@H](O1)[C@@H](O)[C@H]1[C@H](O2)C[C@H]2[C@H](O1)C=C[C@H]1[C@H](O2)C=C[C@H]2[C@H](O1)CC=CC[C@H]1[C@H](O2)C[C@@H](O)[C@]2([C@H](O1)C[C@H]1[C@H](O2)C[C@H](C)C[C@H]2[C@H](O1)C[C@@H]1O[C@H]3[C@H]([C@H]([C@@H]([C@H]1O2)C)O)O[C@]1([C@H]([C@@H]3C)C)OC[C@H](C1)O)C)O VYVRIXWNTVOIRD-LRHBOZQDSA-N 36467 InChI=1S/C60H86O19/c1-28-19-42-44(22-48-54(76-42)30(3)52(65)58-55(77-48)29(2)31(4)60(79-58)25-33(63)27-67-60)73-46-24-51-59(5,78-47(46)20-28)50(64)23-45-36(74-51)11-7-6-10-35-37(71-45)15-16-39-38(69-35)17-18-40-43(70-39)21-49-57(75-40)53(66)56-41(72-49)12-8-9-34(68-56)14-13-32(62)26-61/h6-9,13-18,28-58,61-66H,10-12,19-27H2,1-5H3/b7-6-,14-13+/t28-,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53-,54-,55-,56+,57-,58+,59+,60-/m1/s1 C16762 cpd17109 MNXM81167 Rubratoxin B Rubratoxin B C26H30O11 null ModelSEED 0 1 0 null 0 null null null null null CCCCCC[C@H](C1=C2C(=O)OC(=O)[CH]2C[C@@H](CC2=C([C@@H]1O)C(=O)OC2=O)[C@@H]([C@@H]1CC=CC(=O)O1)O)O ZJTBTDVZNGBSNG-RETZLTROSA-N 80714 InChI=1S/C26H30O11/c1-2-3-4-5-7-15(27)20-18-13(23(31)36-25(18)33)10-12(21(29)16-8-6-9-17(28)35-16)11-14-19(22(20)30)26(34)37-24(14)32/h6,9,12,15-16,20-22,27,29-30H,2-5,7-8,10-11H2,1H3/t12-,15+,16-,20+,21-,22-/m0/s1 C16767 cpd17110 MNXM82650 Sporidesmin J Sporidesmin J C17H18ClN3O6S2 null ModelSEED 0 1 0 null 0 null null null null null COc1c2N[C@H]3[C@](c2cc(c1OC)Cl)(O)[C@H]([C@@]12N3C(=O)[C@@](C)(SS1)N(C2=O)C)O QMMDQXDENCYFDX-UNTBTUBKSA-N 80715 InChI=1S/C17H18ClN3O6S2/c1-15-13(23)21-12-16(25,11(22)17(21,29-28-15)14(24)20(15)2)6-5-7(18)9(26-3)10(27-4)8(6)19-12/h5,11-12,19,22,25H,1-4H3/t11-,12-,15-,16-,17-/m1/s1 C16768 cpd17111 MNXM42412 Aplysiatoxin Aplysiatoxin C32H47BrO10 null ModelSEED 0 1 0 null 0 null null null null null CO[C@H](c1cc(O)ccc1Br)CC[C@@H]([C@H]1O[C@@]23C[CH]([C@@H]1C)OC(=O)C[C@@H](OC(=O)C[C@@](O2)(O)[C@@H](CC3(C)C)C)[C@H](O)C)C RHJPBGWFGOAEID-FAXOFGCBSA-N 80716 InChI=1S/C32H47BrO10/c1-17(8-11-24(39-7)22-12-21(35)9-10-23(22)33)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3/t17-,18+,19-,20+,24-,25+,26?,29+,31-,32-/m0/s1 C16769 cpd17112 MNXM33801 19-Bromoaplysiatoxin 19-Bromoaplysiatoxin C32H46Br2O10 null ModelSEED 0 1 0 null 0 null null null null null CO[C@H](c1cc(O)c(cc1Br)Br)CC[C@@H]([C@H]1O[C@@]23C[CH]([C@@H]1C)OC(=O)C[C@@H](OC(=O)C[C@@](O2)(O)[C@@H](CC3(C)C)C)[C@H](O)C)C PIULICRFTROOFA-IPNHEGHDSA-N 80717 InChI=1S/C32H46Br2O10/c1-16(8-9-24(40-7)20-10-23(36)22(34)11-21(20)33)29-18(3)26-14-32(43-29)30(5,6)13-17(2)31(39,44-32)15-28(38)41-25(19(4)35)12-27(37)42-26/h10-11,16-19,24-26,29,35-36,39H,8-9,12-15H2,1-7H3/t16-,17+,18-,19+,24-,25+,26?,29+,31-,32-/m0/s1 C16770 cpd17113 MNXM65875 Oscillatoxin A Oscillatoxin A C31H46O10 null ModelSEED 0 1 0 null 0 null null null null null CO[C@H](c1cccc(c1)O)CC[C@@H]([C@H]1O[C@@]23C[CH]([C@@H]1C)OC(=O)C[C@@H](OC(=O)C[C@@](O2)(O)[C@@H](CC3(C)C)C)CO)C GKTXURNRIDXUNG-IYYTYHDMSA-N 80718 InChI=1S/C31H46O10/c1-18(10-11-24(37-6)21-8-7-9-22(33)12-21)28-20(3)25-15-31(40-28)29(4,5)14-19(2)30(36,41-31)16-27(35)38-23(17-32)13-26(34)39-25/h7-9,12,18-20,23-25,28,32-33,36H,10-11,13-17H2,1-6H3/t18-,19+,20-,23+,24-,25?,28+,30-,31-/m0/s1 C16771 cpd17114 MNXM3410 DL-alpha-Terpineol DL-alpha-Terpineol C10H18O null ModelSEED 0 1 0 null 0 null null null null null CC1=CC[CH](CC1)C(O)(C)C WUOACPNHFRMFPN-SECBINFHSA-N HMDB04043;HMDB36086 128;22469;300 InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1 C09902;C11393;C16772 CPD-14023;CPD-4887 cpd17115 MNXM492149 Bisabolol oxide A Bisabolol oxide A C15H26O2 null ModelSEED 0 1 0 null 0 null null null null null CC1=CC[C@H](CC1)[C@]1(C)CC[C@@H](C(O1)(C)C)O WJHRAVIQWFQMKF-IPYPFGDCSA-N 80719 InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12-13,16H,6-10H2,1-4H3/t12-,13+,15+/m1/s1 C16773 cpd17116 MNXM723644 Bisabolol oxide B Bisabolol oxide B C15H26O2 null ModelSEED 0 1 0 null 0 null null null null null CC1=CC[CH](CC1)C1(C)CC[CH](O1)C(O)(C)C RKBAYVATPNYHLW-UHFFFAOYSA-N HMDB38197 80720 InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(17-15)14(2,3)16/h5,12-13,16H,6-10H2,1-4H3 C16774 cpd17117 MNXM2584 beta-Bisabolene beta-Bisabolene C15H24 null ModelSEED 0 1 0 null 0 null null null null null CC(=CCCC(=C)[C@H]1CCC(=CC1)C)C XZRVRYFILCSYSP-OAHLLOKOSA-N HMDB35992 49249;49263 InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m1/s1 C16775;C19751 CPD-8246 cpd17118 MNXM8341 beta-Sesquiphellandrene beta-Sesquiphellandrene C15H24 null ModelSEED 0 1 0 null 0 null null null null null C[C@H]([C@H]1CCC(=C)C=C1)CCC=C(C)C PHWISBHSBNDZDX-LSDHHAIUSA-N HMDB36163 64361 InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3/t14-,15+/m0/s1 C16776 CPD-8247 cpd17119 MNXM81353 Sabinene Sabinen C10H16 null ModelSEED 0 1 0 null 0 null null null null null C=C1CCC2([CH]1C2)C(C)C NDVASEGYNIMXJL-UHFFFAOYSA-N 50027 InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3 C16777 CPD-4893 cpd17120 MNXM45416 Cantharidin Cantharidin C10H12O4 null ModelSEED 0 1 0 null 0 null null null null null O=C1OC(=O)[C@@]2([C@@]1(C)[C@@H]1CC[C@H]2O1)C DHZBEENLJMYSHQ-XCVPVQRUSA-N 64213 InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5-,6+,9+,10- C16778 cpd17121 MNXM49044 Dendrolasin Dendrolasin C15H22O null ModelSEED 0 1 0 null 0 null null null null null C/C(=C\CCc1cocc1)/CCC=C(C)C LZBXPXAOYQVZEC-RIYZIHGNSA-N HMDB36071 80721 InChI=1S/C15H22O/c1-13(2)6-4-7-14(3)8-5-9-15-10-11-16-12-15/h6,8,10-12H,4-5,7,9H2,1-3H3/b14-8+ C16779 cpd17122 MNXM58522 Jasmolin I Jasmolin I C21H30O3 null ModelSEED 0 1 0 null 0 null null null null null CC/C=C\CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@H](C1(C)C)C=C(C)C NZKIRHFOLVYKFT-VUMXUWRFSA-N 39113 InChI=1S/C21H30O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-/t16-,18+,19+/m1/s1 C16780 cpd17123 MNXM58523 Jasmolin II Jasmolin II C22H30O5 null ModelSEED 0 1 0 null 0 null null null null null CC/C=C\CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@H](C1(C)C)/C=C(/C(=O)OC)\C WKNSDDMJXANVMK-XIGJTORUSA-N 39114 InChI=1S/C22H30O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1 C16781 cpd17124 MNXM30353 (-)-Solenopsin A (-)-Solenopsin A C17H35N null ModelSEED 0 1 0 null 0 null null null null null CCCCCCCCCCC[C@@H]1CCC[C@H]([NH2+]1)C AYJGABFBAYKWDX-IAGOWNOFSA-O 80722 InChI=1S/C17H35N/c1-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16(2)18-17/h16-18H,3-15H2,1-2H3/p+1/t16-,17-/m1/s1 C16782 cpd17125 MNXM61336 Meliantriol Meliantriol C30H50O5 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1O[C@H]([C@H](C1)[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)[C@@H](C(O)(C)C)O NHYIETFMKIFXQL-VPEHNIDMSA-N 80723 InChI=1S/C30H50O5/c1-26(2)21-9-8-20-19(28(21,5)13-12-22(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-23(32)35-24(17)25(33)27(3,4)34/h8,17-19,21-25,31-34H,9-16H2,1-7H3/t17-,18+,19+,21+,22+,23-,24-,25+,28-,29+,30-/m1/s1 C16783 cpd17126 MNXM56585 HMT-toxin HMT-toxin C41H68O13 null ModelSEED 0 1 0 null 0 null null null null null CCCCC[CH](C[CH](CC(=O)CCCC(=O)C[CH](CC(=O)CCCC(=O)C[CH](CC(=O)CCCCCC(=O)C[CH](CC(=O)CCCC(=O)C)O)O)O)O)O VKUFHMGHXWTHSS-UHFFFAOYSA-N 80724 InChI=1S/C41H68O13/c1-3-4-6-13-30(43)21-38(51)25-34(47)17-10-19-36(49)27-41(54)28-37(50)20-11-18-35(48)26-40(53)23-32(45)15-8-5-7-14-31(44)22-39(52)24-33(46)16-9-12-29(2)42/h30,38-41,43,51-54H,3-28H2,1-2H3 C16784 cpd17127 MNXM77128 PM-toxin B PM-toxin B C33H62O8 null ModelSEED 0 1 0 null 0 null null null null null CCCCC[C@H](CC(=O)CCCCC[C@H](CC(=O)CCCCC[C@H](CC(=O)CCCCC[C@H](C[C@@H](O)C)O)O)O)O ISDLLJGHFWSQQK-ZHTCHCOESA-N 80725 InChI=1S/C33H62O8/c1-3-4-8-15-28(36)23-29(37)18-11-6-12-19-32(40)25-33(41)21-14-7-13-20-31(39)24-30(38)17-10-5-9-16-27(35)22-26(2)34/h26-28,31-32,34-36,39-40H,3-25H2,1-2H3/t26-,27+,28+,31+,32+/m0/s1 C16785 cpd17128 MNXM41703 AM-toxin I AM-toxin I C23H31N3O6 null ModelSEED 0 1 0 null 0 null null null null null COc1ccc(cc1)CCC[C@@H]1NC(=O)[C@@H](OC(=O)[C@@H](NC(=O)C(=C)NC1=O)C)C(C)C SYONRRYXABHFOE-SNRMKQJTSA-N 80726 InChI=1S/C23H31N3O6/c1-13(2)19-22(29)26-18(8-6-7-16-9-11-17(31-5)12-10-16)21(28)24-14(3)20(27)25-15(4)23(30)32-19/h9-13,15,18-19H,3,6-8H2,1-2,4-5H3,(H,24,28)(H,25,27)(H,26,29)/t15-,18-,19-/m0/s1 C16786 cpd17129 MNXM40481 AK-toxin I AK-toxin I C23H27NO6 null ModelSEED 0 1 0 null 0 null null null null null C[CH]([CH](C(=O)O[CH](C1(C)OC1)/C=C/C=C\C=C\C(=O)[O-])NC(=O)C)c1ccccc1 HGSOUJPIFSDBKJ-OUYMFVGOSA-M HMDB30401 80727 InChI=1S/C23H27NO6/c1-16(18-11-7-6-8-12-18)21(24-17(2)25)22(28)30-19(23(3)15-29-23)13-9-4-5-10-14-20(26)27/h4-14,16,19,21H,15H2,1-3H3,(H,24,25)(H,26,27)/p-1/b5-4-,13-9+,14-10+ C16787 cpd17130 MNXM55843 Halichondrin B Halichondrin B C60H86O19 null ModelSEED 0 1 0 null 0 null null null null null OC[C@@H](C[C@@H]([C@@H]1C[C@H]2[C@@H](O1)[C@@H](C)C[C@@]1(O2)O[C@H]2C[C@@]3(O[C@H]2[C@H](C1)C)C[C@@H]1[C@H](O3)C[C@H]2[C@@H](O1)[C@H](C)[C@@H]1[C@@H](O2)C[C@H]2O[C@@H](CC[C@@H]3O[C@H](CC3=C)CC[C@@]34O[C@H]5[C@H]6O[C@@H](CC(=O)O1)CC[C@@H]6O[C@@H]1[C@H]5O[C@@H]([C@H]1O3)C4)C[C@H](C2=C)C)O)O FXNFULJVOQMBCW-JWNPXFETSA-N 80731 InChI=1S/C60H86O19/c1-26-13-33-7-9-37-27(2)14-35(65-37)11-12-58-23-46-54(78-58)55-56(72-46)57(79-58)53-38(69-55)10-8-34(67-53)16-48(64)73-52-31(6)51-43(68-42(52)17-39(66-33)30(26)5)19-41-45(71-51)22-60(74-41)24-47-50(77-60)29(4)21-59(76-47)20-28(3)49-44(75-59)18-40(70-49)36(63)15-32(62)25-61/h26,28-29,31-47,49-57,61-63H,2,5,7-25H2,1,3-4,6H3/t26-,28+,29+,31+,32-,33+,34-,35+,36+,37+,38+,39-,40+,41-,42+,43+,44+,45-,46+,47+,49+,50+,51+,52-,53+,54+,55+,56-,57+,58+,59-,60+/m1/s1 C16791 cpd17131 MNXM47718 Corynomycolic acid Corynomycolic acid C32H64O3 null ModelSEED 0 1 0 null 0 null null null null null CCCCCCCCCCCCCCC[C@H]([C@H](C(=O)[O-])CCCCCCCCCCCCCC)O CUEQHYJSSUSIFI-UHFFFAOYSA-M 60916 InChI=1S/C32H64O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)30(32(34)35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-31,33H,3-29H2,1-2H3,(H,34,35)/p-1 C16793 cpd17132 MNXM22277 Tuberculostearic acid Tuberculostearic acid C19H38O2 null ModelSEED 0 1 0 null 0 null null null null null CCCCCCCC[CH](CCCCCCCCC(=O)[O-])C BEOUGZFCUMNGOU-UHFFFAOYSA-M HMDB04085 68565 InChI=1S/C19H38O2/c1-3-4-5-6-9-12-15-18(2)16-13-10-7-8-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/p-1 C16794 mocdca CPD-18581 cpd17133 MNXM31648 Hydnocarpic acid Hydnocarpic acid C16H28O2 null ModelSEED 0 1 0 null 0 null null null null null [O-]C(=O)CCCCCCCCCC[C@@H]1CCC=C1 SRELFLQJDOTNLJ-UHFFFAOYSA-M 61671;61675 InChI=1S/C16H28O2/c17-16(18)14-8-6-4-2-1-3-5-7-11-15-12-9-10-13-15/h9,12,15H,1-8,10-11,13-14H2,(H,17,18)/p-1 C16795 cpd17134 MNXM57781 Islandicin Islandicin C15H10O5 null ModelSEED 0 1 0 null 0 null null null null null Oc1c(C)cc(c2c1C(=O)c1cccc(c1C2=O)O)O FHFHNVHRVKQQHN-UHFFFAOYSA-N 80733 InChI=1S/C15H10O5/c1-6-5-9(17)11-12(13(6)18)14(19)7-3-2-4-8(16)10(7)15(11)20/h2-5,16-18H,1H3 C16796 cpd17135 MNXM130580 Sennoside C Sennidin C C42H40O19 null ModelSEED 0 1 0 null 0 null null null null null OCc1cc(O)c2c(c1)[C@H]([C@@H]1c3cccc(c3C(=O)c3c1cc(cc3O)C(=O)[O-])O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(ccc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O ZFWOUNNKSHIAFK-RDAFFBQNSA-M HMDB34318 80734 InChI=1S/C42H40O19/c43-11-14-7-18-26(16-3-1-5-22(30(16)34(50)28(18)20(46)8-14)58-41-38(54)36(52)32(48)24(12-44)60-41)27-17-4-2-6-23(59-42-39(55)37(53)33(49)25(13-45)61-42)31(17)35(51)29-19(27)9-15(40(56)57)10-21(29)47/h1-10,24-27,32-33,36-39,41-49,52-55H,11-13H2,(H,56,57)/p-1/t24-,25-,26-,27-,32-,33-,36+,37+,38-,39-,41-,42-/m1/s1 C16797 cpd17136 MNXM130581 Sennoside D Sennidin D C42H40O19 null ModelSEED 0 1 0 null 0 null null null null null OCc1cc(O)c2c(c1)[C@@H]([C@@H]1c3cccc(c3C(=O)c3c1cc(cc3O)C(=O)[O-])O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(ccc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O ZFWOUNNKSHIAFK-MIIKWYNKSA-M 80735 InChI=1S/C42H40O19/c43-11-14-7-18-26(16-3-1-5-22(30(16)34(50)28(18)20(46)8-14)58-41-38(54)36(52)32(48)24(12-44)60-41)27-17-4-2-6-23(59-42-39(55)37(53)33(49)25(13-45)61-42)31(17)35(51)29-19(27)9-15(40(56)57)10-21(29)47/h1-10,24-27,32-33,36-39,41-49,52-55H,11-13H2,(H,56,57)/p-1/t24-,25-,26+,27-,32-,33-,36+,37+,38-,39-,41-,42-/m1/s1 C16798 cpd17137 MNXM45755 Cascaroside B Cascaroside B C27H32O14 null ModelSEED 0 1 0 null 0 null null null null null OCc1cc(O)c2c(c1)[C@H]([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(ccc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O MNAYRSRTNMVAPR-OPEXUXIQSA-N 80736 InChI=1S/C27H32O14/c28-6-9-4-11-16(26-24(37)22(35)19(32)14(7-29)39-26)10-2-1-3-13(18(10)21(34)17(11)12(31)5-9)40-27-25(38)23(36)20(33)15(8-30)41-27/h1-5,14-16,19-20,22-33,35-38H,6-8H2/t14-,15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 C16799 cpd17138 MNXM45757 Cascaroside D Cascaroside D C27H32O13 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c([C@@H]3[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(cc2O)C)[C@@H]([C@H]([C@@H]1O)O)O GQPFUOPPYJYZHE-OPEXUXIQSA-N 80737 InChI=1S/C27H32O13/c1-9-5-11-16(26-24(36)22(34)19(31)14(7-28)38-26)10-3-2-4-13(18(10)21(33)17(11)12(30)6-9)39-27-25(37)23(35)20(32)15(8-29)40-27/h2-6,14-16,19-20,22-32,34-37H,7-8H2,1H3/t14-,15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 C16800 cpd17139 MNXM45756 Cascaroside C Cascaroside C C27H32O13 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c([C@H]3[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(cc2O)C)[C@@H]([C@H]([C@@H]1O)O)O GQPFUOPPYJYZHE-ZHVWOXMGSA-N HMDB35757 80738 InChI=1S/C27H32O13/c1-9-5-11-16(26-24(36)22(34)19(31)14(7-28)38-26)10-3-2-4-13(18(10)21(33)17(11)12(30)6-9)39-27-25(37)23(35)20(32)15(8-29)40-27/h2-6,14-16,19-20,22-32,34-37H,7-8H2,1H3/t14-,15-,16+,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 C16801 cpd17140 MNXM55133 Glucofrangulin A Glucofrangulin A C27H30O14 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](Oc2cc(O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)cc3c2C(=O)c2c(C3=O)cc(cc2O)C)[C@@H]([C@H]([C@@H]1O)O)O GPSQZOFVCVOOIE-QWVHOXPHSA-N 80739 InChI=1S/C27H30O14/c1-8-3-11-16(13(29)4-8)21(33)17-12(19(11)31)5-10(39-26-24(36)22(34)18(30)9(2)38-26)6-14(17)40-27-25(37)23(35)20(32)15(7-28)41-27/h3-6,9,15,18,20,22-30,32,34-37H,7H2,1-2H3/t9-,15+,18-,20+,22+,23-,24+,25+,26-,27+/m0/s1 C16802 cpd17141 MNXM55134 Glucofrangulin B Glucofrangulin B C26H28O14 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](Oc2cc(cc3c2C(=O)c2c(C3=O)cc(cc2O)C)O[C@]2(O)COC[C@]2(O)CO)[C@@H]([C@H]([C@@H]1O)O)O SOAOUDVXSAIAHD-XXLFKDOXSA-N 80740 InChI=1S/C26H28O14/c1-10-2-12-17(14(29)3-10)21(32)18-13(19(12)30)4-11(40-26(36)9-37-8-25(26,35)7-28)5-15(18)38-24-23(34)22(33)20(31)16(6-27)39-24/h2-5,16,20,22-24,27-29,31,33-36H,6-9H2,1H3/t16-,20-,22+,23-,24-,25-,26-/m1/s1 C16803 cpd17142 MNXM725158 Penicillic acid Penicillic acid C8H10O4 null ModelSEED 0 1 0 null 0 null null null null null COC1=CC(=O)OC1(O)C(=C)C VOUGEZYPVGAPBB-UHFFFAOYSA-M 53395;91702 InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)/p-1 C16804;C19495 cpd17143 MNXM47729 Coumachlor Coumachlor C19H15ClO4 null ModelSEED 0 1 0 null 0 null null null null null CC(=O)C[CH](c1c(=O)oc2c(c1[O-])cccc2)c1ccc(cc1)Cl DEKWZWCFHUABHE-UHFFFAOYSA-M 80741 InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3/p-1 C16805 cpd17144 MNXM47749 Coumatetralyl Coumatetralyl C19H16O3 null ModelSEED 0 1 0 null 0 null null null null null O=c1oc2ccccc2c(c1[CH]1CCCc2c1cccc2)[O-] ULSLJYXHZDTLQK-UHFFFAOYSA-M 80742 InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2/p-1 C16806 cpd17145 MNXM43283 Baldrinal Baldrinal C12H10O4 null ModelSEED 0 1 0 null 0 null null null null null O=Cc1ccc2c1cocc2COC(=O)C QIUOVIRIFZOCLL-UHFFFAOYSA-N 80746 InChI=1S/C12H10O4/c1-8(14)16-6-10-5-15-7-12-9(4-13)2-3-11(10)12/h2-5,7H,6H2,1H3 C16811 cpd17146 MNXM56606 Homobaldrinal Homobaldrinal C15H16O4 null ModelSEED 0 1 0 null 0 null null null null null O=Cc1ccc2c1cocc2COC(=O)CC(C)C LTVSLKWNAZKBEX-UHFFFAOYSA-N 80747 InChI=1S/C15H16O4/c1-10(2)5-15(17)19-8-12-7-18-9-14-11(6-16)3-4-13(12)14/h3-4,6-7,9-10H,5,8H2,1-2H3 C16812 cpd17147 MNXM4934 gamma-Bisabolene gamma-Bisabolene C15H24 null ModelSEED 0 1 0 null 0 null null null null null CC(=CCC/C(=C\1/CCC(=CC1)C)/C)C XBGUIVFBMBVUEG-CCEZHUSRSA-N 49237;49238 InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14+ C16814 CPD-10758 cpd17148 MNXM54982 Ginkgolide M Ginkgolide M C20H24O10 null ModelSEED 0 1 0 null 0 null null null null null O=C1O[C@@H]2[C@H]([C@@H]1C)[C@@]13C4([CH]2O)[C@H](OC3=O)[C@@H]([C@H](C24[C@H](O1)OC(=O)[CH]2O)C(C)(C)C)O KDKROYXEHCYLJQ-DWAYRYCKSA-N HMDB30042 80750 InChI=1S/C20H24O10/c1-5-6-8(27-13(5)24)10(22)19-12-7(21)9(17(2,3)4)18(19)11(23)14(25)29-16(18)30-20(6,19)15(26)28-12/h5-12,16,21-23H,1-4H3/t5-,6-,7+,8+,9-,10?,11?,12+,16-,18?,19?,20+/m0/s1 C16816 cpd17149 MNXM55515 Goitrin Goitrin C5H7NOS null ModelSEED 0 1 0 null 0 null null null null null C=C[C@H]1CNC(=S)O1 UZQVYLOFLQICCT-BYPYZUCNSA-N 80751 InChI=1S/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8)/t4-/m0/s1 C16817 cpd17150 MNXM868 (2Z,6E)-Farnesyl diphosphate (2Z,6E)-Farnesyl diphosphate C15H28O7P2 null ModelSEED 0 1 0 null 0 null null null null null C/C(=C/COP(=O)(OP(=O)(O)[O-])[O-])/CC/C=C(/CCC=C(C)C)\C VWFJDQUYCIWHTN-PVMFERMNSA-K 162247;19515 InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9+,15-11- C16826 CPD-9444 cpd17151 MNXM44688 Brevetoxin A Brevetoxin A C49H70O13 null ModelSEED 0 1 0 null 0 null null null null null O=CC(=C)C[C@@H]1C[C@H](O)[C@H]2[C@H](O1)C[C@H]1[C@H](O2)C[C@]2([C@H](O1)CCC[C@H]1[C@H](O2)C=CC[C@H]2[C@H](O1)CC=CC[C@H]1[C@H](O2)[C@@H](C)C[C@H]2[C@H](O1)C[C@H]1[C@@](O2)(C)C[C@H](C)C[C@H]2[C@H](O1)CC(=O)O2)C MGVIMUPHKPHTKF-HQUFVKSZSA-N 61250 InChI=1S/C49H70O13/c1-26-17-36-39(22-45(52)58-36)57-44-21-38-40(62-48(44,4)23-26)18-28(3)46-35(55-38)11-7-6-10-31-32(59-46)12-8-14-34-33(54-31)13-9-15-43-49(5,61-34)24-42-37(56-43)20-41-47(60-42)30(51)19-29(53-41)16-27(2)25-50/h6-8,14,25-26,28-44,46-47,51H,2,9-13,15-24H2,1,3-5H3/b7-6-,14-8-/t26-,28+,29-,30+,31-,32+,33+,34-,35+,36+,37+,38-,39-,40+,41-,42-,43-,44+,46-,47+,48-,49+/m1/s1 C16839 cpd17152 MNXM52933 Eudistomin G Eudistomin G C15H12BrN3 null ModelSEED 0 1 0 null 0 null null null null null Brc1ccc2c(c1)[nH]c1c2ccnc1C1=NCCC1 NHZZFYFNMOVHSJ-UHFFFAOYSA-N 80764 InChI=1S/C15H12BrN3/c16-9-3-4-10-11-5-7-18-15(12-2-1-6-17-12)14(11)19-13(10)8-9/h3-5,7-8,19H,1-2,6H2 C16840 cpd17153 MNXM82653 SQ 26180 SQ 26180 C6H10N2O6S null ModelSEED 0 1 0 null 0 null null null null null CO[C@]1(NC(=O)C)CN(C1=O)S(=O)(=O)[O-] RFAUYXHDQGJQSD-ZCFIWIBFSA-M 80766 InChI=1S/C6H10N2O6S/c1-4(9)7-6(14-2)3-8(5(6)10)15(11,12)13/h3H2,1-2H3,(H,7,9)(H,11,12,13)/p-1/t6-/m1/s1 C16842 cpd17154 MNXM527222 Hydroxyl radical Hydrogen oxide HO null ModelSEED 0 1 0 null 0 null null null null null [OH] InChI=1S/HO/h1H/rad cpd17155 MNXM6378 Peroxynitrite Peroxynitrite NO3 null ModelSEED 0 1 0 null 0 null null null null null [O-]ON=O CMFNMSMUKZHDEY-UHFFFAOYSA-M HMDB02179 1222481;3697881;3702135 25941;25942 InChI=1S/HNO3/c2-1-4-3/h3H/p-1 C16845 CE5643 CPD0-1395 cpd17156 MNXM5671 Cinchonidinone Cinchonidinone C19H20N2O null ModelSEED 0 1 0 null 0 null null null null null C=C[C@H]1C[NH+]2CC[CH]1C[C@H]2C(=O)c1ccnc2c1cccc2 AEFOLTVWSRMXMW-LWINWCPBSA-O 80767 InChI=1S/C19H20N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18H,1,8,10-12H2/p+1/t13-,14?,18-/m0/s1 C16846 CPD-9833 cpd17157 MNXM104534 Didemnin B Didemnin B C57H89N7O15 null ModelSEED 0 1 0 null 0 null null null null null CC[CH]([C@H]1NC(=O)[C@@H](NC(=O)[C@H](N(C(=O)[C@@H]2CCCN2C(=O)[C@@H](O)C)C)CC(C)C)[C@@H](C)OC(=O)[C@H](Cc2ccc(cc2)OC)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C(=O)[C@@H](OC(=O)C[C@@H]1O)C(C)C)C)CC(C)C)C KYHUYMLIVQFXRI-SJPGYWQQSA-N 68856 InChI=1S/C57H89N7O15/c1-15-33(8)46-44(66)29-45(67)79-49(32(6)7)48(68)34(9)50(69)58-39(26-30(2)3)54(73)64-25-17-19-41(64)56(75)62(13)43(28-37-20-22-38(77-14)23-21-37)57(76)78-36(11)47(52(71)59-46)60-51(70)42(27-31(4)5)61(12)55(74)40-18-16-24-63(40)53(72)35(10)65/h20-23,30-36,39-44,46-47,49,65-66H,15-19,24-29H2,1-14H3,(H,58,69)(H,59,71)(H,60,70)/t33-,34-,35-,36+,39-,40-,41-,42+,43-,44-,46+,47-,49-/m0/s1 C16847 cpd17158 MNXM5788 Hydroxypyruvaldehyde phosphate Hydroxypyruvaldehyde phosphate C3H5O6P null ModelSEED 0 1 0 null 0 null null null null null O=CC(=O)COP(=O)([O-])[O-] NZAAQWRNVFEKME-UHFFFAOYSA-L 51283;58860 InChI=1S/C3H5O6P/c4-1-3(5)2-9-10(6,7)8/h1H,2H2,(H2,6,7,8)/p-2 C16849 CPD-10793 cpd17159 MNXM2775 2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid 2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid C7H13NO5 null ModelSEED 0 1 0 null 0 null null null null null [NH3+][C@H](C(=O)[O-])C[C@H]([C@@H](C(=O)C)O)O IFMHGOADXGYWMO-KVQBGUIXSA-N 51282;58859 InChI=1S/C7H13NO5/c1-3(9)6(11)5(10)2-4(8)7(12)13/h4-6,10-11H,2,8H2,1H3,(H,12,13)/t4-,5+,6+/m0/s1 C16850 CPD-10792 cpd17160 MNXM104101 Gambiertoxin 4b Gambiertoxin 4b C60H84O16 null ModelSEED 0 1 0 null 0 null null null null null C=C/C=C/[C@H]1C=CC[C@H]2[C@H](O1)[C@@H](O)[C@H]1[C@H](O2)C[C@H]2[C@H](O1)C=C[C@H]1[C@H](O2)C=C[C@H]2[C@H](O1)CC=CC[C@H]1[C@H](O2)C[C@@H](O)[C@]2([C@H](O1)C[C@H]1[C@H](O2)C[C@H](C)C[C@H]2[C@H](O1)C[C@@H]1O[C@H]3[C@H]([C@H]([C@@H]([C@H]1O2)C)O)O[C@@]1([C@H]([C@@H]3C)C)CCCO1)C QFYRPKKCVYDHFZ-OAOKCRGNSA-N 68281 InChI=1S/C60H84O16/c1-7-8-13-34-14-11-17-41-56(65-34)53(63)57-49(69-41)26-43-40(72-57)21-20-38-39(67-43)19-18-37-35(66-38)15-9-10-16-36-45(68-37)28-50(61)59(6)51(71-36)29-46-47(75-59)25-30(2)24-42-44(70-46)27-48-54(73-42)32(4)52(62)58-55(74-48)31(3)33(5)60(76-58)22-12-23-64-60/h7-11,13-14,18-21,30-58,61-63H,1,12,15-17,22-29H2,2-6H3/b10-9-,13-8+/t30-,31+,32+,33+,34+,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53-,54-,55-,56+,57-,58+,59+,60-/m1/s1 C16852 cpd17161 MNXM55553 Gonyautoxin 1 Gonyautoxin 1 C10H17N7O9S null ModelSEED 0 1 0 null 0 null null null null null NC(=O)OC[C@@H]1N(O)C(=[N+]2[C@@]3([C@H]1NC(=[NH2+])N3)C(O)(O)[C@@H](C2)OS(=O)(=O)[O-])N CETRDCWBMBILAL-XXKOCQOQSA-O 80768 InChI=1S/C10H17N7O9S/c11-6-14-5-3(2-25-8(13)18)17(21)7(12)16-1-4(26-27(22,23)24)10(19,20)9(5,16)15-6/h3-5,12,19-21H,1-2H2,(H2,13,18)(H3,11,14,15)(H,22,23,24)/p+1/t3-,4+,5-,9-/m0/s1 C16855 cpd17162 MNXM55554 Gonyautoxin 2 Gonyautoxin 2 C10H17N7O8S null ModelSEED 0 1 0 null 0 null null null null null NC(=O)OC[C@@H]1NC(=[N+]2[C@@]3([C@H]1NC(=[NH2+])N3)C(O)(O)[C@@H](C2)OS(=O)(=O)[O-])N ARSXTTJGWGCRRR-XXKOCQOQSA-O 80769 InChI=1S/C10H17N7O8S/c11-6-15-5-3(2-24-8(13)18)14-7(12)17-1-4(25-26(21,22)23)10(19,20)9(5,17)16-6/h3-5,19-20H,1-2H2,(H2,12,14)(H2,13,18)(H3,11,15,16)(H,21,22,23)/p+1/t3-,4+,5-,9-/m0/s1 C16856 cpd17163 MNXM44689 Brevetoxin B Brevetoxin B C50H70O14 null ModelSEED 0 1 0 null 0 null null null null null O=CC(=C)C[C@@H]1C[C@H](O)[C@]2([C@H](O1)C[C@H]1[C@H](O2)C[C@H]2[C@H](O1)C=CC[C@]1([C@H](O2)C[C@]2(C)O[C@]3(C)CC[C@H]4[C@H](O[C@H]3C[C@H]2O1)[C@H](C)C[C@H]1[C@H](O4)C[C@]2(C)O[C@@H]3C(=CC(=O)O[C@H]3C[C@H]2O1)C)C)C LYTCVQQGCSNFJU-FGRVLNGBSA-N 80770 InChI=1S/C50H70O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,24,26,28-42,44-45,52H,1,11-15,17-23H2,2-8H3/b10-9-/t26-,28-,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1 C16857 cpd17164 MNXM67458 Pachydictyol A Pachydictyol A C20H32O null ModelSEED 0 1 0 null 0 null null null null null CC(=CCC[C@H]([C@@H]1CCC(=C)[C@H]2[C@H]([C@@H]1O)C(=CC2)C)C)C KFIZBQZEEKZCAT-RBUQIHAASA-N 80771 InChI=1S/C20H32O/c1-13(2)7-6-8-14(3)18-12-9-15(4)17-11-10-16(5)19(17)20(18)21/h7,10,14,17-21H,4,6,8-9,11-12H2,1-3,5H3/t14-,17+,18+,19-,20-/m1/s1 C16858 cpd17165 MNXM80673 Renillafoulin A Renillafoulin A C24H32O9 null ModelSEED 0 1 0 null 0 null null null null null CC(=O)O[C@@H]1[C@@H]2[C@](C)(C=CC(=O)[C@@]2(C)O)[C@H](CCC(=C[C@H]2[C@@]1(O)[C@@H](C)C(=O)O2)C)OC(=O)C RVHOXFYBIJIBSC-BJFYZETDSA-N 80772 InChI=1S/C24H32O9/c1-12-7-8-17(31-14(3)25)22(5)10-9-16(27)23(6,29)19(22)20(32-15(4)26)24(30)13(2)21(28)33-18(24)11-12/h9-11,13,17-20,29-30H,7-8H2,1-6H3/b12-11-/t13-,17+,18-,19+,20-,22+,23+,24-/m0/s1 C16859 cpd17166 MNXM34545 2,5,6-Tribromo-1-methylgramine 2,5,6-Tribromo-1-methylgramine C12H13Br3N2 null ModelSEED 0 1 0 null 0 null null null null null C[NH+](Cc1c(Br)n(c2c1cc(Br)c(c2)Br)C)C GVVFGMXXWWCHIS-UHFFFAOYSA-O 80773 InChI=1S/C12H13Br3N2/c1-16(2)6-8-7-4-9(13)10(14)5-11(7)17(3)12(8)15/h4-5H,6H2,1-3H3/p+1 C16860 cpd17167 MNXM33341 13-Deoxytedanolide 13-Deoxytedanolide C32H50O10 null ModelSEED 0 1 0 null 0 null null null null null C/C=C\[C@@H]([C@H]1OC1(C)[C@H]([C@H]1COC(=O)[C@H](O)[C@@H](OC)[C@H](C)C(=O)[C@H](C)[C@H](/C(=C/[C@@H](C(=O)CC[C@H](C1=O)C)C)/C)O)O)C YTOSLGBJMGPGPA-AYJAMTIUSA-N 39535 InChI=1S/C32H50O10/c1-10-11-17(3)30-32(8,42-30)29(38)22-15-41-31(39)27(37)28(40-9)21(7)26(36)20(6)24(34)19(5)14-18(4)23(33)13-12-16(2)25(22)35/h10-11,14,16-18,20-22,24,27-30,34,37-38H,12-13,15H2,1-9H3/b11-10-,19-14+/t16-,17+,18+,20-,21-,22+,24+,27-,28+,29+,30-,32-/m1/s1 C16861 cpd17168 MNXM162420 Tauroursodeoxycholic acid Tauroursodeoxycholic acid C26H45NO6S null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCS(=O)(=O)[O-])C)C)O)C BHTRKEVKTKCXOH-LBSADWJPSA-M HMDB00874 132028;80774;132326 InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 C16868 HC02195 CPD-18799 cpd17169 MNXM44556 Bombykol Bombykol C16H30O null ModelSEED 0 1 0 null 0 null null null null null CCC/C=C\C=C\CCCCCCCCCO CIVIWCVVOFNUST-SCFJQAPRSA-N 41200;37893;41197 InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h4-7,17H,2-3,8-16H2,1H3/b5-4-,7-6+ C16873 CPD-16004 cpd17170 MNXM60977 Makisterone A Makisterone A C28H46O7 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@]([C@@H](C[C@H](C(O)(C)C)C)O)(O)C)C IJRBORPEVKCEQD-JMQWOFAPSA-N 80775 InChI=1S/C28H46O7/c1-15(24(2,3)33)11-23(32)27(6,34)22-8-10-28(35)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,15-16,18,20-23,30-35H,7-11,13-14H2,1-6H3/t15-,16+,18+,20-,21+,22+,23-,25-,26-,27-,28-/m1/s1 C16874 cpd17171 MNXM81218 S 1319 S 1319 C10H12N2O3S null ModelSEED 0 1 0 null 0 null null null null null [O-]c1ccc(c2c1[nH]c(=O)s2)[CH](C[NH2+]C)O AWWPNKWNJLNEKN-UHFFFAOYSA-N 80776 InChI=1S/C10H12N2O3S/c1-11-4-7(14)5-2-3-6(13)8-9(5)16-10(15)12-8/h2-3,7,11,13-14H,4H2,1H3,(H,12,15) C16880 cpd17172 MNXM3967 D-Threitol D-Threitol C4H10O4 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]([C@@H](CO)O)O UNXHWFMMPAWVPI-QWWZWVQMSA-N HMDB04136 26981;48300 InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1 C16884 CPD-12825 cpd17173 MNXM54261 Gambieric acid A Gambieric acid A C59H92O16 null ModelSEED 0 1 0 null 0 null null null null null OC[C@@H](/C=C(/C[C@@H]1O[C@]2(C)C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6CC[C@H]7[C@@](O[C@H]6CC=C[C@H]([C@H]5O[C@]4([C@@H]([C@H]3O[C@H]2CC1=C)O)C)C)(C)C[C@]1([C@H](O7)C[C@H]2[C@H](O1)CC[C@@H]([C@H](O2)C[C@@H](C[C@H]1O[C@@H]([C@@H](C1)C)[C@H](CC(=O)[O-])C)O)O)C)\C)C MSZMCMVREIGRAG-FKAXGPHESA-M 80777 InChI=1S/C59H92O16/c1-30(18-31(2)28-60)19-42-33(4)21-48-56(7,74-42)27-46-54(71-48)55(65)59(10)50(69-46)26-45-53(75-59)32(3)12-11-13-40-39(67-45)16-17-47-57(8,72-40)29-58(9)49(70-47)25-44-41(73-58)15-14-38(62)43(68-44)24-36(61)23-37-20-34(5)52(66-37)35(6)22-51(63)64/h11-12,18,31-32,34-50,52-55,60-62,65H,4,13-17,19-29H2,1-3,5-10H3,(H,63,64)/p-1/b12-11-,30-18+/t31-,32-,34-,35+,36-,37+,38+,39-,40+,41-,42+,43-,44+,45+,46+,47+,48+,49-,50-,52+,53-,54+,55-,56-,57-,58+,59-/m1/s1 C16885 cpd17174 MNXM54262 Gambieric acid B Gambieric acid B C60H94O16 null ModelSEED 0 1 0 null 0 null null null null null OC[C@@H](/C=C(/C[C@@H]1O[C@]2(C)C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6CC[C@H]7[C@@](O[C@H]6CC=C[C@H]([C@H]5O[C@]4([C@@H]([C@H]3O[C@H]2CC1=C)O)C)C)(C)C[C@]1([C@H](O7)C[C@H]2[C@H](O1)CC[C@]([C@H](O2)C[C@@H](C[C@H]1O[C@@H]([C@@H](C1)C)[C@H](CC(=O)[O-])C)O)(C)O)C)\C)C PLNXKBYHTXJJIY-ISIUNFMJSA-M 80778 InChI=1S/C60H94O16/c1-31(19-32(2)29-61)20-42-34(4)22-48-57(8,75-42)28-45-54(72-48)55(65)60(11)50(70-45)27-44-53(76-60)33(3)13-12-14-40-39(68-44)15-16-46-58(9,73-40)30-59(10)49(71-46)26-43-41(74-59)17-18-56(7,66)47(69-43)25-37(62)24-38-21-35(5)52(67-38)36(6)23-51(63)64/h12-13,19,32-33,35-50,52-55,61-62,65-66H,4,14-18,20-30H2,1-3,5-11H3,(H,63,64)/p-1/b13-12-,31-19+/t32-,33-,35-,36+,37-,38+,39-,40+,41-,42+,43+,44+,45+,46+,47-,48+,49-,50-,52+,53-,54+,55-,56+,57-,58-,59+,60-/m1/s1 C16886 cpd17175 MNXM54263 Gambieric acid C Gambieric acid C C65H100O19 null ModelSEED 0 1 0 null 0 null null null null null C[C@H](/C=C(/C[C@@H]1O[C@]2(C)C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6CC[C@H]7[C@@](O[C@H]6CC=C[C@H]([C@H]5O[C@]4([C@@H]([C@H]3O[C@H]2CC1=C)O)C)C)(C)C[C@]1([C@H](O7)C[C@H]2[C@H](O1)CC[C@@H]([C@H](O2)C[C@@H](C[C@H]1O[C@@H]([C@@H](C1)C)[C@H](CC(=O)[O-])C)O)O)C)\C)COC(=O)C[C@H](CC(=O)[O-])C PAZSGUQEBJPONR-NMYRWGSKSA-L 80779 InChI=1S/C65H100O19/c1-33(19-35(3)31-74-57(72)22-34(2)21-55(68)69)20-46-37(5)24-52-62(8,83-46)30-50-60(80-52)61(73)65(11)54(78-50)29-49-59(84-65)36(4)13-12-14-44-43(76-49)17-18-51-63(9,81-44)32-64(10)53(79-51)28-48-45(82-64)16-15-42(67)47(77-48)27-40(66)26-41-23-38(6)58(75-41)39(7)25-56(70)71/h12-13,19,34-36,38-54,58-61,66-67,73H,5,14-18,20-32H2,1-4,6-11H3,(H,68,69)(H,70,71)/p-2/b13-12-,33-19+/t34-,35+,36+,38+,39-,40+,41-,42-,43+,44-,45+,46-,47+,48-,49-,50-,51-,52-,53+,54+,58-,59+,60-,61+,62+,63+,64-,65+/m0/s1 C16887 cpd17176 MNXM54264 Gambieric acid D Gambieric acid D C66H102O19 null ModelSEED 0 1 0 null 0 null null null null null C[C@H](/C=C(/C[C@@H]1O[C@]2(C)C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6CC[C@H]7[C@@](O[C@H]6CC=C[C@H]([C@H]5O[C@]4([C@@H]([C@H]3O[C@H]2CC1=C)O)C)C)(C)C[C@]1([C@H](O7)C[C@H]2[C@H](O1)CC[C@]([C@H](O2)C[C@@H](C[C@H]1O[C@@H]([C@@H](C1)C)[C@H](CC(=O)[O-])C)O)(C)O)C)\C)COC(=O)C[C@H](CC(=O)[O-])C FJLHAPWPXWDEEV-UWTITCBOSA-L 80780 InChI=1S/C66H102O19/c1-34(20-36(3)32-75-57(72)23-35(2)22-55(68)69)21-46-38(5)25-52-63(9,84-46)31-49-60(81-52)61(73)66(12)54(79-49)30-48-59(85-66)37(4)14-13-15-44-43(77-48)16-17-50-64(10,82-44)33-65(11)53(80-50)29-47-45(83-65)18-19-62(8,74)51(78-47)28-41(67)27-42-24-39(6)58(76-42)40(7)26-56(70)71/h13-14,20,35-37,39-54,58-61,67,73-74H,5,15-19,21-33H2,1-4,6-12H3,(H,68,69)(H,70,71)/p-2/b14-13-,34-20+/t35-,36+,37+,39+,40-,41+,42-,43+,44-,45+,46-,47-,48-,49-,50-,51+,52-,53+,54+,58-,59+,60-,61+,62-,63+,64+,65-,66+/m0/s1 C16888 cpd17177 MNXM67489 Pahutoxin Pahutoxin C23H46ClNO4 null ModelSEED 0 1 0 null 0 null null null null null CCCCCCCCCCCCC[C@H](OC(=O)C)CC(=O)OCC[N+](C)(C)C.Cl NJEOXMPQOCEVAI-FTBISJDPSA-M 80781 InChI=1S/C23H46NO4.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-22(28-21(2)25)20-23(26)27-19-18-24(3,4)5;/h22H,6-20H2,1-5H3;1H/q+1;/p-1/t22-;/m0./s1 C16889 cpd17178 MNXM724530 5-alpha-Cyprinol 5-alpha-Cyprinol C27H48O5 null ModelSEED 0 1 0 null 0 null null null null null OCC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@@H]2[C@]1(C)CC[C@H](C2)O)C)CO JNMALBXXJSWZQY-VKYZUIDCSA-N 50421;50422 InChI=1S/C27H48O5/c1-16(5-4-6-17(14-28)15-29)20-7-8-21-25-22(13-24(32)27(20,21)3)26(2)10-9-19(30)11-18(26)12-23(25)31/h16-25,28-32H,4-15H2,1-3H3/t16-,18?,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C16890 CPD-16805 cpd17179 MNXM45285 Callystatin A Callystatin A C29H44O4 null ModelSEED 0 1 0 null 0 null null null null null CC[C@@H]([C@H]([C@@H](C(=O)[C@@H](/C=C(/C=C/C[C@H](/C=C(\C=C\[C@H]1CC=CC(=O)O1)/CC)C)\C)C)C)O)C QPJTWGLLJWBDQW-KMMMXHTBSA-N 80782 InChI=1S/C29H44O4/c1-8-22(5)28(31)24(7)29(32)23(6)18-20(3)12-10-13-21(4)19-25(9-2)16-17-26-14-11-15-27(30)33-26/h10-12,15-19,21-24,26,28,31H,8-9,13-14H2,1-7H3/b12-10+,17-16+,20-18+,25-19-/t21-,22+,23-,24+,26-,28-/m1/s1 C16891 cpd17180 MNXM82728 Stellettamide A Stellettamide A C26H45N2O null ModelSEED 0 1 0 null 0 null null null null null C[C@H](/C=C/C(=O)NC[C@@H]1CC[N@+]2([C@@H]1CCCC2)C)CC/C=C(/CCC=C(C)C)\C IUUKDWXSYSAIGO-FECFPVQQSA-O 80783 InChI=1S/C26H44N2O/c1-21(2)10-8-11-22(3)12-9-13-23(4)15-16-26(29)27-20-24-17-19-28(5)18-7-6-14-25(24)28/h10,12,15-16,23-25H,6-9,11,13-14,17-20H2,1-5H3/p+1/b16-15+,22-12+/t23-,24-,25+,28-/m0/s1 C16893 cpd17181 MNXM77034 Plakinamine A Plakinamine A C29H46N2 null ModelSEED 0 1 0 null 0 null null null null null C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@H](C2)[NH3+])CC1=NCCC1=C(C)C CWYDWJDPKSMUPT-MADLDNGBSA-O 80784 InChI=1S/C29H46N2/c1-18(2)22-12-15-31-27(22)16-19(3)24-8-9-25-23-7-6-20-17-21(30)10-13-28(20,4)26(23)11-14-29(24,25)5/h7,19-21,24-26H,6,8-17,30H2,1-5H3/p+1/t19-,20+,21-,24-,25+,26+,28+,29-/m1/s1 C16894 cpd17182 MNXM77035 Plakinamine B Plakinamine B C31H50N2 null ModelSEED 0 1 0 null 0 null null null null null C[NH2+][C@@H]1CC[C@]2([C@H](C1)CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/C1=C(C)C[NH+](CC1)C)C)C)C WYVDKLLQGBHWHH-JHMJTLKLSA-P 80785 InChI=1S/C31H50N2/c1-21(7-8-23-15-18-33(6)20-22(23)2)27-11-12-28-26-10-9-24-19-25(32-5)13-16-30(24,3)29(26)14-17-31(27,28)4/h7-8,10,21,24-25,27-29,32H,9,11-20H2,1-6H3/p+2/b8-7+/t21-,24+,25-,27-,28+,29+,30+,31-/m1/s1 C16895 cpd17183 MNXM64125 Nakitriol Nakitriol C11H12O3 null ModelSEED 0 1 0 null 0 null null null null null C=C/C=C(\c1cc(O)ccc1O)/CO ZUPUPHLFVHTOID-BAQGIRSFSA-N 80786 InChI=1S/C11H12O3/c1-2-3-8(7-12)10-6-9(13)4-5-11(10)14/h2-6,12-14H,1,7H2/b8-3- C16896 cpd17184 MNXM73326 Perazine Perazine C20H25N3S null ModelSEED 0 1 0 null 0 null null null null null C[NH+]1CCN(CC1)CCCN1c2ccccc2Sc2c1cccc2 WEYVCQFUGFRXOM-UHFFFAOYSA-O 59118 InChI=1S/C20H25N3S/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23/h2-5,7-10H,6,11-16H2,1H3/p+1 C16903 cpd17185 MNXM42017 Anabaseine Anabaseine C10H12N2 null ModelSEED 0 1 0 null 0 null null null null null c1ccc(cn1)C1=NCCCC1 AUBPMADJYNSPOA-UHFFFAOYSA-N 80787 InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8H,1-2,5,7H2 C16906 cpd17186 MNXM497008 Caryophyllene epoxide Caryophyllene oxide C15H24O null ModelSEED 0 1 0 null 0 null null null null null C=C1CC[C@H]2O[C@@]2(CC[C@@H]2[C@@H]1CC2(C)C)C NVEQFIOZRFFVFW-RGCMKSIDSA-N 67818 InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1 C16908 cpd17187 MNXM32347 1,4-Cineole 1,4-Cineole C10H18O null ModelSEED 0 1 0 null 0 null null null null null CC(C12CCC(O2)(CC1)C)C RFFOTVCVTJUTAD-AOOOYVTPSA-N HMDB36096 80788 InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3/t9-,10+ C16909 cpd17188 MNXM40207 Acutumine Acutumine C19H24ClNO6 null ModelSEED 0 1 0 null 0 null null null null null COC1=CC(=O)[C@@]2([C@@H]1O)[C@@H](Cl)C[C@@]13[C@@]2(CCN1C)CC(=O)C(=C3OC)OC FSXRARBVZZKCGJ-FMAJMWNWSA-N 80789 InChI=1S/C19H24ClNO6/c1-21-6-5-17-8-10(22)14(26-3)16(27-4)18(17,21)9-12(20)19(17)13(23)7-11(25-2)15(19)24/h7,12,15,24H,5-6,8-9H2,1-4H3/t12-,15+,17+,18+,19+/m0/s1 C16910 cpd17189 MNXM40413 Afzelin Afzelin C21H20O10 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)[O-])c1ccc(cc1)O SOSLMHZOJATCCP-AEIZVZFYSA-M 80790 InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/p-1/t8-,15-,17+,18+,21-/m0/s1 C16911 cpd17190 MNXM101724 Alphitolic acid Alphitolic acid C30H48O4 null ModelSEED 0 1 0 null 0 null null null null null CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)C[C@@H](O)[C@@H](C1(C)C)O)C(=O)[O-] PFCVZKFJHRCLCC-PGOIBATFSA-M 67600 InChI=1S/C30H48O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h18-24,31-32H,1,8-16H2,2-7H3,(H,33,34)/p-1/t18-,19+,20+,21-,22+,23+,24-,27-,28+,29+,30-/m0/s1 C16912 cpd17191 MNXM42082 Anemonin Anemonin C10H8O4 null ModelSEED 0 1 0 null 0 null null null null null O=C1C=C[C@@]2(O1)CC[C@@]12C=CC(=O)O1 JLUQTCXCAFSSLD-NXEZZACHSA-N 80791 InChI=1S/C10H8O4/c11-7-1-3-9(13-7)5-6-10(9)4-2-8(12)14-10/h1-4H,5-6H2/t9-,10-/m1/s1 C16913 cpd17192 MNXM57846 Isobyakangelicol Isobyakangelicol C17H16O6 null ModelSEED 0 1 0 null 0 null null null null null COc1c2ccoc2c(c2c1ccc(=O)o2)OCC(=O)C(C)C GYJATVZZLSOXTA-UHFFFAOYSA-N 80792 InChI=1S/C17H16O6/c1-9(2)12(18)8-22-17-15-11(6-7-21-15)14(20-3)10-4-5-13(19)23-16(10)17/h4-7,9H,8H2,1-3H3 C16914 cpd17193 MNXM42531 Arctiin Arctiin C27H34O11 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C[C@H]2C(=O)OC[C@@H]2Cc2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O XOJVHLIYNSOZOO-SWOBOCGESA-N 80793 InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1 C16915 cpd17194 MNXM42757 Arundoin Arundoin C31H52O null ModelSEED 0 1 0 null 0 null null null null null CO[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@H]1C2=CC[C@@]2([C@]1(C)CC[C@]1([C@H]2CC[C@@H]1C(C)C)C)C)C MRNPHCMRIQYRFU-KXUMSINMSA-N 80794 InChI=1S/C31H52O/c1-20(2)21-10-13-25-29(21,6)18-19-30(7)23-11-12-24-27(3,4)26(32-9)15-16-28(24,5)22(23)14-17-31(25,30)8/h14,20-21,23-26H,10-13,15-19H2,1-9H3/t21-,23+,24+,25-,26+,28-,29-,30-,31+/m1/s1 C16916 cpd17195 MNXM42948 Atractylodin Atractylodin C13H10O null ModelSEED 0 1 0 null 0 null null null null null C/C=C/C#CC#C/C=C/c1ccco1 GRBKWAXRYIITKG-QFMFQGICSA-N 80795 InChI=1S/C13H10O/c1-2-3-4-5-6-7-8-10-13-11-9-12-14-13/h2-3,8-12H,1H3/b3-2+,10-8+ C16918 cpd17196 MNXM42950 Atractylone Atractylol C15H20O null ModelSEED 0 1 0 null 0 null null null null null C=C1CCC[C@]2([C@H]1Cc1c(C2)occ1C)C TYPSVDGIQAOBAD-DZGCQCFKSA-N 80796 InChI=1S/C15H20O/c1-10-5-4-6-15(3)8-14-12(7-13(10)15)11(2)9-16-14/h9,13H,1,4-8H2,2-3H3/t13-,15+/m0/s1 C16919 cpd17197 MNXM44589 Bornyl isovalerate Bornyval C15H26O2 null ModelSEED 0 1 0 null 0 null null null null null CC(CC(=O)O[C@H]1C[CH]2C(C1(C)CC2)(C)C)C MPYYVGIJHREDBO-AVERBVTBSA-N HMDB38248 80797 InChI=1S/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3/t11?,12-,15?/m0/s1 C16920 cpd17198 MNXM44889 Bufadienolide Bufadienolide C24H34O2 null ModelSEED 0 1 0 null 0 null null null null null O=c1ccc(co1)[C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CC[CH]2[C@]1(C)CCCC2 YBPMPRDOWHIVNA-XTBIJCDISA-N 80798 InChI=1S/C24H34O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h6,11,15,17-21H,3-5,7-10,12-14H2,1-2H3/t17?,18-,19+,20+,21-,23-,24+/m0/s1 C16921 cpd17199 MNXM44890 Bufalin Bufalin C24H34O4 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C QEEBRPGZBVVINN-BMPKRDENSA-N 517248 InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1 C16922 cpd17200 MNXM44900 Bufotalin Bufotalin C26H36O6 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C VOZHMAYHYHEWBW-NVOOAVKYSA-N 80799 InChI=1S/C26H36O6/c1-15(27)32-21-13-26(30)20-6-5-17-12-18(28)8-10-24(17,2)19(20)9-11-25(26,3)23(21)16-4-7-22(29)31-14-16/h4,7,14,17-21,23,28,30H,5-6,8-13H2,1-3H3/t17-,18+,19+,20-,21+,23+,24+,25-,26+/m1/s1 C16923 cpd17201 MNXM101177 Butylidenephthalide Butylidenephthalide C12H12O2 null ModelSEED 0 1 0 null 0 null null null null null CCC/C=C/1\OC(=O)c2c1cccc2 WMBOCUXXNSOQHM-FLIBITNWSA-N 68233 InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8- C16924 cpd17202 MNXM45050 Byakangelicol Byakangelicol C17H16O6 null ModelSEED 0 1 0 null 0 null null null null null COc1c2ccoc2c(c2c1ccc(=O)o2)OC[C@H]1OC1(C)C ORBITTMJKIGFNH-LLVKDONJSA-N 80800 InChI=1S/C17H16O6/c1-17(2)11(23-17)8-21-16-14-10(6-7-20-14)13(19-3)9-4-5-12(18)22-15(9)16/h4-7,11H,8H2,1-3H3/t11-/m1/s1 C16925 cpd17203 MNXM45426 Capillarin Capillarin C13H10O2 null ModelSEED 0 1 0 null 0 null null null null null CC=C=Cc1cc2ccccc2c(=O)o1 JVNIVFUGBYQCHO-UHFFFAOYSA-N 80801 InChI=1S/C13H9O2/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(14)15-11/h4-9H,1H3/q-1 C16926 cpd17204 MNXM45430 Capillene Capillene C12H10 null ModelSEED 0 1 0 null 0 null null null null null CC#CC#CCc1ccccc1 WXQYRBLGGSLJHA-UHFFFAOYSA-N HMDB34968 80802 InChI=1S/C12H10/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,9H2,1H3 C16927 cpd17205 MNXM45433 Capillone Capillone C12H12O null ModelSEED 0 1 0 null 0 null null null null null C/C=C/C=C/C(=O)c1ccccc1 GHNBEBDYYSVNEK-XPQLPGEHSA-N 80803 InChI=1S/C12H12O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h2-10H,1H3/b3-2+,10-5+ C16928 cpd17206 MNXM45792 Catalpalactone Catalpalactone C15H14O4 null ModelSEED 0 1 0 null 0 null null null null null O=C1OC(C)(C)CC=C1[CH]1OC(=O)c2c1cccc2 GFYSRANGENPXDF-UHFFFAOYSA-N 80804 InChI=1S/C15H14O4/c1-15(2)8-7-11(14(17)19-15)12-9-5-3-4-6-10(9)13(16)18-12/h3-7,12H,8H2,1-2H3 C16929 cpd17207 MNXM16657 Chavicol Chavicol C9H10O null ModelSEED 0 1 0 null 0 null null null null null C=CCc1ccc(cc1)O RGIBXDHONMXTLI-UHFFFAOYSA-N HMDB34107 50158 InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2 C16930 CPD-6483 cpd17208 MNXM46857 Cinobufagin Cinobufagin C26H34O6 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C SCULJPGYOQQXTK-OLRINKBESA-N 80805 InChI=1S/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1 C16931 cpd17209 MNXM46858 Cinobufotalin Cinobufotalin C26H34O7 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1CC[C@]2([C@](C1)(O)CC[CH]1[CH]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C KBKUJJFDSHBPPA-JTZFMNKUSA-N 80806 InChI=1S/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17?,18?,20-,21+,22+,23+,24+,25-,26+/m0/s1 C16932 cpd17210 MNXM9969 3,6-Dihydropyridine 3,6-Dihydropyridine C5H7N null ModelSEED 0 1 0 null 0 null null null null null C1=CCC=[NH+]C1 LPHWCAUEPAUFHZ-UHFFFAOYSA-O 80807 InChI=1S/C5H7N/c1-2-4-6-5-3-1/h1-2,5H,3-4H2/p+1 C16933 cpd17211 MNXM47351 Cnidilide Cnidilide C12H18O2 null ModelSEED 0 1 0 null 0 null null null null null CCCC[C@@H]1OC(=O)[C@H]2[C@@H]1CCC=C2 UXDIXFDKSPCUIX-AXFHLTTASA-N 80808 InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,9-11H,2-4,6,8H2,1H3/t9-,10+,11-/m0/s1 C16937 cpd17212 MNXM104034 Coptisine Coptisine C19H14NO4 null ModelSEED 0 1 0 null 0 null null null null null C1Oc2c(O1)cc1c(c2)CC[n+]2c1cc1ccc3c(c1c2)OCO3 XYHOBCMEDLZUMP-UHFFFAOYSA-N 67862 InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1 C16938 cpd17213 MNXM47770 Crataegolic acid Masilinic acid C30H48O4 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)[O-])C MDZKJHQSJHYOHJ-LLICELPBSA-M HMDB02392 66682 InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/p-1/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1 C16939 cpd17214 MNXM45726 Carthamidin Carthamidin C15H12O6 null ModelSEED 0 1 0 null 0 null null null null null Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)O)O NPLTVGMLNDMOQE-NSHDSACASA-N 80809 InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-4,6,11,16,18-20H,5H2/t11-/m0/s1 C16940 cpd17215 MNXM45728 Carthamin Carthamin C43H42O22 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)[C@@]1(O)C(=O)[C-](/C=C\2/C(=O)/C(=C(\C=C\c3ccc(cc3)O)/[O-])/C(=O)[C@](C2=O)(O)[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)/C(=C(\C=C\c2ccc(cc2)O)/[O-])/C1=O WLYGSPLCNKYESI-RSUQVHIMSA-K HMDB33898 80810 InChI=1S/C43H42O22/c44-14-24-30(52)32(54)34(56)40(64-24)42(62)36(58)20(28(50)26(38(42)60)22(48)11-5-16-1-7-18(46)8-2-16)13-21-29(51)27(23(49)12-6-17-3-9-19(47)10-4-17)39(61)43(63,37(21)59)41-35(57)33(55)31(53)25(15-45)65-41/h1-13,24-25,30-35,40-41,44-47,52-58,60-63H,14-15H2/p-3/b11-5+,12-6+,21-13-/t24-,25-,30-,31-,32+,33+,34-,35-,40-,41-,42+,43-/m1/s1 C16941 cpd17216 MNXM47918 Curcumenol Curcumenol C15H22O2 null ModelSEED 0 1 0 null 0 null null null null null CC(=C1CC23OC1(O)C=C([CH]3CC[CH]2C)C)C ISFMXVMWEWLJGJ-UHFFFAOYSA-N HMDB33960 80811 InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3 C16942 cpd17217 MNXM47925 Curzerenone Curzerenone C15H18O2 null ModelSEED 0 1 0 null 0 null null null null null C=C[C@@]1(C)Cc2occ(c2C(=O)[C@@H]1C(=C)C)C ZVMJXSJCBLRAPD-ZFWWWQNUSA-N HMDB36155 80812 InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3/t13-,15-/m0/s1 C16943 cpd17218 MNXM507412 Cyperol Cyperol C15H24O null ModelSEED 0 1 0 null 0 null null null null null CC(=C)[C@@H]1CC[C@@]2(C(=C(C)[C@@H](CC2)O)C1)C APWLDLGOYJHNIK-YUELXQCFSA-N 80813 InChI=1S/C15H24O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12,14,16H,1,5-9H2,2-4H3/t12-,14-,15+/m1/s1 C16945 cpd17219 MNXM48270 Cyperolone Cyperolone C15H24O2 null ModelSEED 0 1 0 null 0 null null null null null CC(=C)[C@@H]1CC[C@@]2([C@@](C1)(C(=O)C)[C@@H](O)CC2)C YALFFHSIVPCNLF-QPSCCSFWSA-N HMDB36680 80814 InChI=1S/C15H24O2/c1-10(2)12-5-7-14(4)8-6-13(17)15(14,9-12)11(3)16/h12-13,17H,1,5-9H2,2-4H3/t12-,13+,14+,15+/m1/s1 C16946 cpd17220 MNXM48860 Decanoyl acetaldehyde Decanoyl acetaldehyde C12H22O2 null ModelSEED 0 1 0 null 0 null null null null null CCCCCCCCC/C(=C/C=O)/O ASJKNMDUICWDFZ-UHFFFAOYSA-N 80815 InChI=1S/C12H21O2/c1-2-3-4-5-6-7-8-9-12(14)10-11-13/h10-11H,2-9H2,1H3/q-1 C16947 cpd17221 MNXM48911 Dehydrocurdione Dehydrocurdione C15H22O2 null ModelSEED 0 1 0 null 0 null null null null null CC1=CCC[C@H](C)C(=O)CC(=C(C)C)C(=O)C1 ZYPUZCWWTYIGFV-DSDFTUOUSA-N HMDB35407 80816 InChI=1S/C15H22O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,12H,5,7-9H2,1-4H3/b11-6-/t12-/m0/s1 C16949 cpd17222 MNXM48920 Dehydroeburicoic acid Dehydroeburicoic acid C31H48O3 null ModelSEED 0 1 0 null 0 null null null null null CC(C(=C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C(=O)[O-])C ONFPYGOMAADWAT-OXUZYLMNSA-M 80817 InChI=1S/C31H48O3/c1-19(2)20(3)9-10-21(27(33)34)22-13-17-31(8)24-11-12-25-28(4,5)26(32)15-16-29(25,6)23(24)14-18-30(22,31)7/h11,14,19,21-22,25-26,32H,3,9-10,12-13,15-18H2,1-2,4-8H3,(H,33,34)/p-1/t21-,22-,25+,26+,29-,30-,31+/m1/s1 C16950 cpd17223 MNXM49123 Deoxyschizandrin Deoxyschizandrin C24H32O6 null ModelSEED 0 1 0 null 0 null null null null null COc1c2c(C[CH](C)[CH](Cc3c2c(OC)c(c(c3)OC)OC)C)cc(c1OC)OC JEJFTTRHGBKKEI-UHFFFAOYSA-N 80818 InChI=1S/C24H32O6/c1-13-9-15-11-17(25-3)21(27-5)23(29-7)19(15)20-16(10-14(13)2)12-18(26-4)22(28-6)24(20)30-8/h11-14H,9-10H2,1-8H3 C16951 cpd17224 MNXM50746 Dihydrocapsaicin Dihydrocapsaicin C18H29NO3 null ModelSEED 0 1 0 null 0 null null null null null COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O XJQPQKLURWNAAH-UHFFFAOYSA-N HMDB38457 46932 InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21) C16952 CPD-9185 cpd17225 MNXM104560 Dihydrocorynantheine Dihydrocorynantheine C22H28N2O3 null ModelSEED 0 1 0 null 0 null null null null null CO/C=C(/[C@H]1C[C@@H]2[NH+](C[C@@H]1CC)CCc1c2[nH]c2c1cccc2)\C(=O)OC NMLUOJBSAYAYEM-XPOGPMDLSA-O 70074 InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/p+1/b18-13+/t14-,17-,20-/m0/s1 C16953 cpd17226 MNXM51265 Disinomenine Disinomenine C38H44N2O8 null ModelSEED 0 1 0 null 0 null null null null null COC1=C[C@@H]2[C@@H]3Cc4c([C@@]2(CC1=O)CC[NH+]3C)c(O)c(cc4c1cc(OC)c(c2c1C[C@@H]1[NH+](C)CC[C@]32[C@@H]1C=C(C(=O)C3)OC)O)OC AXVVWZONCVUAPP-QULPKBGFSA-P 80819 InChI=1S/C38H44N2O8/c1-39-9-7-37-17-27(41)29(45-3)15-23(37)25(39)11-21-19(13-31(47-5)35(43)33(21)37)20-14-32(48-6)36(44)34-22(20)12-26-24-16-30(46-4)28(42)18-38(24,34)8-10-40(26)2/h13-16,23-26,43-44H,7-12,17-18H2,1-6H3/p+2/t23-,24-,25+,26+,37-,38-/m1/s1 C16954 cpd17227 MNXM52894 Eucarvone Eucarvone C10H14O null ModelSEED 0 1 0 null 0 null null null null null CC1=CC=CC(CC1=O)(C)C QNGQIURXCUHNAT-UHFFFAOYSA-N 80820 InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)7-9(8)11/h4-6H,7H2,1-3H3 C16955 cpd17228 MNXM53009 Evocarpine Evocarpine C23H33NO null ModelSEED 0 1 0 null 0 null null null null null CCCC/C=C\CCCCCCCc1cc(=O)c2c(n1C)cccc2 HWFYWIVOYBPLQU-SREVYHEPSA-N 80821 InChI=1S/C23H33NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-19-23(25)21-17-14-15-18-22(21)24(20)2/h6-7,14-15,17-19H,3-5,8-13,16H2,1-2H3/b7-6- C16956 cpd17229 MNXM53101 Fargesin Fargesin C21H22O6 null ModelSEED 0 1 0 null 0 null null null null null COc1cc(ccc1OC)[C@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc2c(c1)OCO2 AWOGQCSIVCQXBT-LYDRAKHJSA-N 80822 InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3/t14-,15-,20-,21+/m1/s1 C16957 cpd17230 MNXM512043 Fernenol Fernenol C30H50O null ModelSEED 0 1 0 null 0 null null null null null CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC=C2[C@@H]1CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)C VWYANPOOORUCFJ-YHEBVWOXSA-N 80823 InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3/t20-,22+,23+,24-,25+,27-,28-,29-,30+/m1/s1 C16958 cpd17231 MNXM54026 Furanodiene Furanodiene C15H20O null ModelSEED 0 1 0 null 0 null null null null null CC1=CCc2c(CC(=CCC1)C)occ2C VMDXHYHOJPKFEK-RZWYOFBOSA-N HMDB36769 80824 InChI=1S/C15H20O/c1-11-5-4-6-12(2)9-15-14(8-7-11)13(3)10-16-15/h6-7,10H,4-5,8-9H2,1-3H3/b11-7+,12-6- C16959 cpd17232 MNXM54027 Furanodienone Furanodienone C15H18O2 null ModelSEED 0 1 0 null 0 null null null null null CC1=CC(=O)c2c(CC(=CCC1)C)occ2C XVOHELPNOXGRBQ-SJUGDSPGSA-N HMDB36768 80825 InChI=1S/C15H18O2/c1-10-5-4-6-11(2)8-14-15(13(16)7-10)12(3)9-17-14/h6-7,9H,4-5,8H2,1-3H3/b10-7+,11-6- C16960 cpd17233 MNXM54260 Gamabufogenin Gamabufogenin C24H34O5 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C FMTLOAVOGWSPEF-KJRPADTMSA-N 80826 InChI=1S/C24H34O5/c1-22-9-7-16(25)11-15(22)4-5-18-21(22)19(26)12-23(2)17(8-10-24(18,23)28)14-3-6-20(27)29-13-14/h3,6,13,15-19,21,25-26,28H,4-5,7-12H2,1-2H3/t15-,16+,17-,18-,19-,21-,22+,23-,24+/m1/s1 C16962 cpd17234 MNXM54765 Gardoside Gardoside C16H22O10 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C)[C@H](C3)O)C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O JSKCJJNYSGWZDU-RQJSCMEKSA-M 80827 InChI=1S/C16H22O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4,6,8-13,15-21H,1-3H2,(H,22,23)/p-1/t6-,8+,9-,10-,11-,12+,13-,15+,16+/m1/s1 C16963 cpd17235 MNXM54779 Gastrodin Gastrodin C13H18O7 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](Oc2ccc(cc2)CO)[C@@H]([C@H]([C@@H]1O)O)O PUQSUZTXKPLAPR-UJPOAAIJSA-N 80828 InChI=1S/C13H18O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 C16964 cpd17236 MNXM54851 Genipin 1-beta-gentiobioside Genipin 1-beta-gentiobioside C23H34O15 null ModelSEED 0 1 0 null 0 null null null null null OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O FYZYXYLPBWLLGI-AUOPOVQUSA-N 80829 InChI=1S/C23H34O15/c1-33-20(32)10-6-34-21(13-8(4-24)2-3-9(10)13)38-23-19(31)17(29)15(27)12(37-23)7-35-22-18(30)16(28)14(26)11(5-25)36-22/h2,6,9,11-19,21-31H,3-5,7H2,1H3/t9-,11-,12-,13-,14-,15-,16+,17+,18-,19-,21+,22-,23+/m1/s1 C16965 cpd17237 MNXM54926 Germacrone Germacrone C15H22O null ModelSEED 0 1 0 null 0 null null null null null CC1=CCC(=C(C)C)C(=O)CC(=CCC1)C CAULGCQHVOVVRN-UPAULDTKSA-N 80830 InChI=1S/C15H22O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h7-8H,5-6,9-10H2,1-4H3/b12-8+,13-7- C16966 cpd17238 MNXM55260 Glutinone Glutinone C30H48O null ModelSEED 0 1 0 null 0 null null null null null O=C1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2CC(C)(C)CC3)C)C)C1(C)C XUPCBKGIPJPDGW-VZTATICASA-N 80831 InChI=1S/C30H48O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-23H,10-19H2,1-8H3/t21-,22+,23-,27-,28+,29-,30+/m1/s1 C16967 cpd17239 MNXM55463 Glycyrol Glycyrol C21H18O6 null ModelSEED 0 1 0 null 0 null null null null null COc1c(CC=C(C)C)c(O)cc2c1c1oc3c(c1c(=O)o2)ccc(c3)O LWESBHWAOZORCQ-UHFFFAOYSA-M HMDB33882 80832 InChI=1S/C21H18O6/c1-10(2)4-6-12-14(23)9-16-18(19(12)25-3)20-17(21(24)27-16)13-7-5-11(22)8-15(13)26-20/h4-5,7-9,22-23H,6H2,1-3H3/p-1 C16968 cpd17240 MNXM55993 Hellebrigenin Bufotalidin C24H32O6 null ModelSEED 0 1 0 null 0 null null null null null O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)O TVKPTWJPKVSGJB-IPTZTYHUSA-N 38344 InChI=1S/C24H32O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13-14,16-19,26,28-29H,4-12H2,1H3/t16-,17+,18-,19?,21+,22-,23-,24-/m0/s1 C16969 cpd17241 MNXM56525 Hinesol Hinesol C15H26O null ModelSEED 0 1 0 null 0 null null null null null C[C@H]1CCC=C([C@@]21CC[C@H](C2)C(O)(C)C)C ICWHTQRTTHCUHW-GZBFAFLISA-N 80833 InChI=1S/C15H26O/c1-11-6-5-7-12(2)15(11)9-8-13(10-15)14(3,4)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15+/m0/s1 C16970 cpd17242 MNXM56542 Hirsuteine Hirsuteine C22H26N2O3 null ModelSEED 0 1 0 null 0 null null null null null CO/C=C(\[C@H]1C[C@H]2[NH+](C[C@@H]1C=C)CCc1c2[nH]c2c1cccc2)/C(=O)OC TZUGIFAYWNNSAO-AZQGJTAVSA-O 80834 InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/p+1/b18-13+/t14-,17-,20+/m0/s1 C16971 cpd17243 MNXM56546 Hirsutine Hirsutine C22H28N2O3 null ModelSEED 0 1 0 null 0 null null null null null CO/C=C(\[C@H]1C[C@H]2[NH+](C[C@@H]1CC)CCc1c2[nH]c2c1cccc2)/C(=O)OC NMLUOJBSAYAYEM-AZQGJTAVSA-O InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/p+1/b18-13+/t14-,17-,20+/m0/s1 C16972 cpd17244 MNXM57806 Isoarborinol Isoarborinol C30H50O null ModelSEED 0 1 0 null 0 null null null null null CC([C@@H]1CC[C@H]2[C@@]1(C)CC[C@@]1([C@]2(C)CC=C2[C@H]1CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)C VWYANPOOORUCFJ-MBVQSDBHSA-N 80835 InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3/t20-,22+,23-,24-,25-,27+,28-,29-,30+/m0/s1 C16973 CPD-15243 cpd17245 MNXM57895 Isocyperol Isocyperol C15H24O null ModelSEED 0 1 0 null 0 null null null null null CC(=C)[C@@H]1CC[C@@]2([C@@H](C1)C(=C)[C@@H](CC2)O)C CZFHAODYOVXPIQ-BARDWOONSA-N HMDB35718 80836 InChI=1S/C15H24O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12-14,16H,1,3,5-9H2,2,4H3/t12-,13+,14-,15+/m1/s1 C16974 cpd17246 MNXM57920 Isoelemicin Isoelemicin C12H16O3 null ModelSEED 0 1 0 null 0 null null null null null C/C=C/c1cc(OC)c(c(c1)OC)OC RRXOQHQFJOQLQR-AATRIKPKSA-N HMDB29867 80837 InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5-8H,1-4H3/b6-5+ C16975 cpd17247 MNXM105823 Isoimperatorin Isoimperatorin C16H14O4 null ModelSEED 0 1 0 null 0 null null null null null CC(=CCOc1c2ccoc2cc2c1ccc(=O)o2)C IGWDEVSBEKYORK-UHFFFAOYSA-N 66071 InChI=1S/C16H14O4/c1-10(2)5-7-19-16-11-3-4-15(17)20-14(11)9-13-12(16)6-8-18-13/h3-6,8-9H,7H2,1-2H3 C16976 cpd17248 MNXM57985 Isokobusone Isokobusone C14H22O2 null ModelSEED 0 1 0 null 0 null null null null null O=C1CC[C@H](O)C(=C)CC[C@@H]2[C@@H]1CC2(C)C BSFUDCIRZBAPDS-UHFFFAOYSA-N HMDB36791 108586;80838 InChI=1S/C14H22O2/c1-9-4-5-11-10(8-14(11,2)3)13(16)7-6-12(9)15/h10-12,15H,1,4-8H2,2-3H3 C16977 cpd17249 MNXM58010 Isoliquiritin Isoliquiritin C21H22O9 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)c2ccc(cc2O)O)[C@@H]([C@H]([C@@H]1O)O)O YNWXJFQOCHMPCK-LXGDFETPSA-M HMDB37318 80839 InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-5-1-11(2-6-13)3-8-15(24)14-7-4-12(23)9-16(14)25/h1-9,17-23,25-28H,10H2/p-1/b8-3+/t17-,18-,19+,20-,21-/m1/s1 C16978 cpd17250 MNXM58020 Isomangiferin Isomangiferin C19H18O11 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc1cc(O)c(cc1c2=O)O)O CDYBOKJASDEORM-HBVDJMOISA-M HMDB29477 80840 InChI=1S/C19H18O11/c20-4-11-15(26)16(27)17(28)19(30-11)13-9(24)2-8(23)12-14(25)5-1-6(21)7(22)3-10(5)29-18(12)13/h1-3,11,15-17,19-24,26-28H,4H2/p-1/t11-,15-,16+,17-,19+/m1/s1 C16979 cpd17251 MNXM105840 Isorhynchophylline Isorhynchophylline C22H28N2O4 null ModelSEED 0 1 0 null 0 null null null null null CO/C=C(\[C@H]1C[C@@H]2[NH+](C[C@@H]1CC)CC[C@]12C(=O)Nc2c1cccc2)/C(=O)OC DAXYUDFNWXHGBE-VKCGGMIFSA-O 70071 InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/p+1/b16-13+/t14-,15-,19-,22-/m0/s1 C16980 cpd17252 MNXM105926 Kaempferitrin Lespenefril C27H30O14 null ModelSEED 0 1 0 null 0 null null null null null Oc1ccc(cc1)c1oc2cc(O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O PUPKKEQDLNREIM-QNSQPKOQSA-M HMDB37438 133236;68883 InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/p-1/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1 C16981 cpd17253 MNXM58903 Kakuol Kakuol C10H10O4 null ModelSEED 0 1 0 null 0 null null null null null CCC(=O)c1cc2OCOc2cc1O SLLMHZXMVHNZOR-UHFFFAOYSA-N 80841 InChI=1S/C10H10O4/c1-2-7(11)6-3-9-10(4-8(6)12)14-5-13-9/h3-4,12H,2,5H2,1H3 C16982 cpd17254 MNXM59149 Kobusone Kobusone C14H22O2 null ModelSEED 0 1 0 null 0 null null null null null O=C1CC[C@H]2O[C@@]2(CC[C@@H]2[C@@H]1CC2(C)C)C UETZJEZFLKASPR-HEQLZXTPSA-N HMDB36790 80842 InChI=1S/C14H22O2/c1-13(2)8-9-10(13)6-7-14(3)12(16-14)5-4-11(9)15/h9-10,12H,4-8H2,1-3H3/t9-,10+,12-,14+/m0/s1 C16983 cpd17255 MNXM106083 Laurolitsine Laurolitsine C18H19NO4 null ModelSEED 0 1 0 null 0 null null null null null COc1cc2c(cc1O)C[C@H]1c3c2c(OC)c(O)cc3CC[NH2+]1 KYVJVURXKAZJRK-LBPRGKRZSA-O HMDB40974 66557 InChI=1S/C18H19NO4/c1-22-15-8-11-10(7-13(15)20)5-12-16-9(3-4-19-12)6-14(21)18(23-2)17(11)16/h6-8,12,19-21H,3-5H2,1-2H3/p+1/t12-/m0/s1 C16984 cpd17256 MNXM59893 Leonurine Leonurine C14H21N3O5 null ModelSEED 0 1 0 null 0 null null null null null COc1cc(cc(c1O)OC)C(=O)OCCCCNC(=[NH2+])N WNGSUWLDMZFYNZ-UHFFFAOYSA-O 80843 InChI=1S/C14H21N3O5/c1-20-10-7-9(8-11(21-2)12(10)18)13(19)22-6-4-3-5-17-14(15)16/h7-8,18H,3-6H2,1-2H3,(H4,15,16,17)/p+1 C16985 cpd17257 MNXM106182 Licoricidin Licoricidin C26H32O5 null ModelSEED 0 1 0 null 0 null null null null null COc1c2C[C@@H](COc2cc(c1CC=C(C)C)O)c1ccc(c(c1O)CC=C(C)C)O GBRZTUJCDFSIHM-KRWDZBQOSA-N HMDB34183 69082 InChI=1S/C26H32O5/c1-15(2)6-8-19-22(27)11-10-18(25(19)29)17-12-21-24(31-14-17)13-23(28)20(26(21)30-5)9-7-16(3)4/h6-7,10-11,13,17,27-29H,8-9,12,14H2,1-5H3/t17-/m0/s1 C16986 cpd17258 MNXM101181 Ligustilide Ligustilide C12H14O2 null ModelSEED 0 1 0 null 0 null null null null null CCC/C=C/1\OC(=O)C2=C1CCC=C2 IQVQXVFMNOFTMU-FLIBITNWSA-N HMDB34277 68232 InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3/b11-8- C16987 cpd17259 MNXM60157 Linderenol Linderene C15H18O2 null ModelSEED 0 1 0 null 0 null null null null null C=C1[C@H]2C[C@H]2[C@]2([C@H]1[C@@H](O)c1c(C2)occ1C)C XRDJYSVGPBJZSG-PSDLAXTLSA-N 80844 InChI=1S/C15H18O2/c1-7-6-17-11-5-15(3)10-4-9(10)8(2)13(15)14(16)12(7)11/h6,9-10,13-14,16H,2,4-5H2,1,3H3/t9-,10-,13-,14+,15+/m1/s1 C16988 cpd17260 MNXM60238 Liquiritin Liquiritin C21H22O9 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O)[C@@H]([C@H]([C@@H]1O)O)O DEMKZLAVQYISIA-ZRWXNEIDSA-N HMDB29520 80845 InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1 C16989 cpd17261 MNXM106329 Lupenone Lupenone C30H48O null ModelSEED 0 1 0 null 0 null null null null null CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C GRBHNQFQFHLCHO-BHMAJAPKSA-N 67823 InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1 C16990 cpd17262 MNXM60957 Magnocurarine Magnocurarine C19H24NO3 null ModelSEED 0 1 0 null 0 null null null null null COc1cc2CC[N+]([C@@H](c2cc1O)Cc1ccc(cc1)O)(C)C CLWOXNLVWMXBRD-QGZVFWFLSA-O 80846 InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-19(23-3)18(22)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1/t17-/m1/s1 C16991 cpd17263 MNXM45283 Callinecdysone A Callinecdysone A C27H44O7 null ModelSEED 0 1 0 null 0 null null null null null OC[CH](CC[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CC[CH]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O)C JQNVCUBPURTQPQ-SVDHVIHQSA-N InChI=1S/C27H44O7/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,28,30-34H,5-10,12-14H2,1-4H3/t15?,16?,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1 C16992 cpd17264 MNXM51814 Ectocarpen Ectocarpen C11H16 null ModelSEED 0 1 0 null 0 null null null null null CC/C=C\[C@@H]1C=CCC=CC1 KIFXGGYCNMHCSX-DZHRUPLWSA-N 80847 InChI=1S/C11H16/c1-2-3-8-11-9-6-4-5-7-10-11/h3-4,6-8,10-11H,2,5,9H2,1H3/b8-3-/t11-/m0/s1 C16993 cpd17265 MNXM42198 Anthopleurine Anthopleurine C7H15NO4 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]([C@H](C(=O)[O-])O)C[N+](C)(C)C ZOPACRMLVDFSGJ-NTSWFWBYSA-N 80848 InChI=1S/C7H15NO4/c1-8(2,3)4-5(9)6(10)7(11)12/h5-6,9-10H,4H2,1-3H3/t5-,6+/m0/s1 C16994 cpd17266 MNXM724964 Methyl palmitate Methyl palmitate C17H34O2 null ModelSEED 0 1 0 null 0 null null null null null CCCCCCCCCCCCCCCC(=O)OC FLIACVVOZYBSBS-UHFFFAOYSA-N HMDB61859 69187 InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3 C16995 cpd17267 MNXM61790 Methyl nigakinone Methyl nigakinone C16H12N2O3 null ModelSEED 0 1 0 null 0 null null null null null COc1c(OC)c2nccc3c2n(c1=O)c1ccccc31 ATONBUGCNDSBBC-UHFFFAOYSA-N 80849 InChI=1S/C16H12N2O3/c1-20-14-12-13-10(7-8-17-12)9-5-3-4-6-11(9)18(13)16(19)15(14)21-2/h3-8H,1-2H3 C16996 cpd17268 MNXM62097 Michelalbine Michelalbine C17H15NO3 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1c2ccccc2c2c3[C@@H]1[NH2+]CCc3cc1c2OCO1 CKIYSMRPIBQTHQ-JKSUJKDBSA-O 80850 InChI=1S/C17H15NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-4,7,15-16,18-19H,5-6,8H2/p+1/t15-,16+/m0/s1 C16997 cpd17269 MNXM68988 Pavoninin 1 Pavoninin 1 C37H59NO9 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](O[C@@H]2CC3=CC(=O)CC[C@@]3([C@H]3[C@H]2[C@H]2CC[C@@H]([C@]2(CC3)C)[C@@H](CCC[C@H](COC(=O)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C BRNQQEJYQPMDNG-KKNRGALGSA-N 80851 InChI=1S/C37H59NO9/c1-20(19-45-23(4)41)8-7-9-21(2)26-10-11-27-31-28(13-15-37(26,27)6)36(5)14-12-25(42)16-24(36)17-29(31)46-35-32(38-22(3)40)34(44)33(43)30(18-39)47-35/h16,20-21,26-35,39,43-44H,7-15,17-19H2,1-6H3,(H,38,40)/t20-,21-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37-/m1/s1 C16998 cpd17270 MNXM3596 Futalosine Futalosine C19H18N4O7 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1[C@@H](CCC(=O)c2cccc(c2)C(=O)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O VEDWXCWBMDQNCV-SCFUHWHPSA-M 51310;58863 InChI=1S/C19H18N4O7/c24-11(9-2-1-3-10(6-9)19(28)29)4-5-12-14(25)15(26)18(30-12)23-8-22-13-16(23)20-7-21-17(13)27/h1-3,6-8,12,14-15,18,25-26H,4-5H2,(H,28,29)(H,20,21,27)/p-1/t12-,14-,15-,18-/m1/s1 C16999 fut CPD-10477 cpd17271 MNXM62559 Morroniside Morroniside C17H26O11 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](C)O[C@H](C3)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O YTZSBJLNMIQROD-SFBCHFHNSA-N 80852 InChI=1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9+,10+,11+,12+,13-,14+,16-,17-/m0/s1 C17000 cpd17272 MNXM64354 Neocnidilide Neocnidilide C12H18O2 null ModelSEED 0 1 0 null 0 null null null null null CCCC[C@@H]1OC(=O)C2=CCCC[C@@H]12 UPJFTVFLSIQQAV-KOLCDFICSA-N HMDB34450 80853 InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3/t9-,11+/m1/s1 C17002 cpd17273 MNXM64366 Neogitogenin Neogitogenin C27H44O4 null ModelSEED 0 1 0 null 0 null null null null null C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)C[C@H]([C@@H](C3)O)O)C FWCXELAAYFYCSR-HJXRQQMRSA-N 80854 InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20-,21+,22+,23-,24-,25-,26-,27+/m0/s1 C17003 cpd17274 MNXM45286 Callytriol C Callytriol C C23H24O3 null ModelSEED 0 1 0 null 0 null null null null null C#C/C=C\[CH](CCC/C=C\C#CC#CCCCC#CC#C[CH](CO)O)O MCGQEEDLOVPSRE-WUYTVGJRSA-N 80855 InChI=1S/C23H24O3/c1-2-3-18-22(25)19-16-14-12-10-8-6-4-5-7-9-11-13-15-17-20-23(26)21-24/h1,3,10,12,18,22-26H,7,9,11,14,16,19,21H2/b12-10-,18-3- C17005 cpd17275 MNXM43083 Axisothiocyanate 3 Axisothiocyanate 3 C16H25NS null ModelSEED 0 1 0 null 0 null null null null null S=C=N[C@@H]1[C@@H](CC[C@H]([C@@]21CCC(=C2)C)C)C(C)C QEUKPIZJCSOXDW-QKPAOTATSA-N 80856 InChI=1S/C16H25NS/c1-11(2)14-6-5-13(4)16(15(14)17-10-18)8-7-12(3)9-16/h9,11,13-15H,5-8H2,1-4H3/t13-,14+,15-,16-/m1/s1 C17007 cpd17276 MNXM62680 Mycalamide A Mycalamide A C24H41NO10 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H](C[CH]1O[C@@H]2[C@H](OCO[C@@H]2[C@H](C1(C)C)OC)NC(=O)[C@H]([C@]1(OC)O[C@H](C)[C@@H](C(=C)C1)C)O)O IJASURGZDJYQGF-RVCTYALJSA-N 80857 InChI=1S/C24H41NO10/c1-12-9-24(31-7,35-14(3)13(12)2)19(28)21(29)25-22-18-17(32-11-33-22)20(30-6)23(4,5)16(34-18)8-15(27)10-26/h13-20,22,26-28H,1,8-11H2,2-7H3,(H,25,29)/t13-,14-,15+,16?,17+,18+,19-,20-,22+,24-/m1/s1 C17008 cpd17277 MNXM62681 Mycalamide B Mycalamide B C25H43NO10 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H](C[CH]1O[C@@H]2[C@H](OCO[C@@H]2[C@H](C1(C)C)OC)NC(=O)[C@H]([C@]1(OC)O[C@H](C)[C@@H](C(=C)C1)C)O)OC AAABMNXUOFPYQK-WMBKCNCTSA-N 80858 InChI=1S/C25H43NO10/c1-13-10-25(32-8,36-15(3)14(13)2)20(28)22(29)26-23-19-18(33-12-34-23)21(31-7)24(4,5)17(35-19)9-16(11-27)30-6/h14-21,23,27-28H,1,9-12H2,2-8H3,(H,26,29)/t14-,15-,16+,17?,18+,19+,20-,21-,23+,25-/m1/s1 C17009 cpd17278 MNXM3255 de-Hypoxanthine futalosine Dehypoxanthine futalosine C14H16O7 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1[CH](O)O[C@@H]([C@H]1O)CCC(=O)c1cccc(c1)C(=O)[O-] XWPBBHHZDYSYMS-ZXRVKKJVSA-M 51312;58864 InChI=1S/C14H16O7/c15-9(7-2-1-3-8(6-7)13(18)19)4-5-10-11(16)12(17)14(20)21-10/h1-3,6,10-12,14,16-17,20H,4-5H2,(H,18,19)/p-1/t10-,11-,12-,14?/m1/s1 C17010 dhxfut CPD-10484 cpd17279 MNXM59892 Leonuridine Leonuridine C15H24O9 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](O[CH]2OC=C[CH]3[CH]2C(C)(O)C[CH]3O)[C@@H]([C@H]([C@@H]1O)O)O VELYAQRXBJLJAK-MJSCJBMMSA-N 80859 InChI=1S/C15H24O9/c1-15(21)4-7(17)6-2-3-22-13(9(6)15)24-14-12(20)11(19)10(18)8(5-16)23-14/h2-3,6-14,16-21H,4-5H2,1H3/t6?,7?,8-,9?,10-,11+,12-,13?,14+,15?/m1/s1 C17011 cpd17280 MNXM64325 Nemertelline Nemertelline C20H14N4 null ModelSEED 0 1 0 null 0 null null null null null c1ccc(cn1)c1nccc(c1)c1cccnc1c1cccnc1 SWWRILUGNLIYGG-UHFFFAOYSA-N 80862 InChI=1S/C20H14N4/c1-4-16(13-21-8-1)19-12-15(7-11-23-19)18-6-3-10-24-20(18)17-5-2-9-22-14-17/h1-14H C17016 cpd17281 MNXM7216 Cyclic de-hypoxanthine futalosine Cyclic de-hypoxanthine futalosine C14H14O7 null ModelSEED 0 1 0 null 0 null null null null null O[CH]1OC2([C@H]([C@H]1O)O)CCC(=O)c1c2ccc(c1)C(=O)[O-] BAUPPZJHTWBQAS-ZZWXXDIBSA-M 64252;64270 InChI=1S/C14H14O7/c15-9-3-4-14(11(17)10(16)13(20)21-14)8-2-1-6(12(18)19)5-7(8)9/h1-2,5,10-11,13,16-17,20H,3-4H2,(H,18,19)/p-1/t10-,11+,13?,14-/m1/s1 C17017 cdhxfut CPD-11419 cpd17282 MNXM6586 1,4-Dihydroxy-6-naphthoate 1,4-Dihydroxy-6-naphthoate C11H8O4 null ModelSEED 0 1 0 null 0 null null null null null [O-]C(=O)c1ccc2c(c1)c(O)ccc2O HVZYIHBMRFYBRI-UHFFFAOYSA-M 64254;64284 InChI=1S/C11H8O4/c12-9-3-4-10(13)8-5-6(11(14)15)1-2-7(8)9/h1-5,12-13H,(H,14,15)/p-1 C17018 CPD-11420 cpd17283 MNXM64283 Navenone A Navenone A C15H15NO null ModelSEED 0 1 0 null 0 null null null null null CC(=O)/C=C/C=C/C=C/C=C/c1cccnc1 MJNYHZWCFFQCRW-ZUFLRRBNSA-N 80863 InChI=1S/C15H15NO/c1-14(17)9-6-4-2-3-5-7-10-15-11-8-12-16-13-15/h2-13H,1H3/b4-2+,5-3+,9-6+,10-7+ C17019 cpd17284 MNXM64284 Navenone B Navenone B C16H16O null ModelSEED 0 1 0 null 0 null null null null null CC(=O)/C=C/C=C/C=C/C=C/c1ccccc1 ZEWIVXFRPUFJSZ-TZMGHXHMSA-N 80864 InChI=1S/C16H16O/c1-15(17)11-7-4-2-3-5-8-12-16-13-9-6-10-14-16/h2-14H,1H3/b4-2+,5-3+,11-7+,12-8+ C17020 cpd17285 MNXM64285 Navenone C Navenone C C16H16O2 null ModelSEED 0 1 0 null 0 null null null null null CC(=O)/C=C/C=C/C=C/C=C/c1ccc(cc1)O ONNZAZQZGRSKKD-VTXBTNDESA-N 80865 InChI=1S/C16H16O2/c1-14(17)8-6-4-2-3-5-7-9-15-10-12-16(18)13-11-15/h2-13,18H,1H3/b4-2+,5-3+,8-6+,9-7+ C17021 cpd17286 MNXM3073 O-Phosphoseryl-tRNA(Cys) O-Phosphoseryl-tRNA(Cys) C13H17N6O8PR null ModelSEED -1 1 0 null 0 null null null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OC(=O)[C@H](COP(=O)([O-])[O-])[NH3+])O)*)[O-])O)*)[O-])O)* 80866 C17022 cpd17287 MNXM4111 Sulfur donor S-donor null null ModelSEED 0 1 0 null 0 null null null null null null 80867 C17023 cpd17288 MNXM62566 Mosesin 4 Mosesin 4 C35H60O10 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3C[C@H](O)CC[C@@]3([CH]3[CH]2[CH]2CC[C@@H]([C@@]2(C)[C@H](C3)O)[C@@H](CCC[C@H](COC(=O)C)C)C)C)[C@@H]([C@H]([C@H]1O)O)O WEAIGSXIPHVINK-IISMKYRPSA-N 80868 InChI=1S/C35H60O10/c1-18(17-43-20(3)37)7-6-8-19(2)23-9-10-24-29-25(15-28(39)35(23,24)5)34(4)12-11-22(38)13-21(34)14-26(29)44-33-32(42)31(41)30(40)27(16-36)45-33/h18-19,21-33,36,38-42H,6-17H2,1-5H3/t18-,19-,21+,22-,23-,24?,25?,26-,27-,28+,29?,30+,31+,32-,33-,34+,35-/m1/s1 C17024 cpd17289 MNXM56598 Holothurin Holothurin C50H82O26S null ModelSEED 0 1 0 null 0 null null null null null null 80869 C17025 cpd17290 MNXM95175 L-Pyrrolysyl-tRNA(Pyl) L-Pyrrolysyl-tRNA(Pyl) C27H44N3O18P2R3 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OC(=O)[C@H](CCCCNC(=O)[C@@H]1N=CC[C@H]1C)[NH3+])O)*)[O-])O)*)[O-])O)* 29266;80870 C17027 cpd17291 MNXM64619 Nigakilactone E Nigakilactone E C24H34O8 null ModelSEED 0 1 0 null 0 null null null null null COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@H](OC(=O)C)[C@@H](OC)[C@@]([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)(C)O ISYHXQAQWVPQKA-SNPVAWBPSA-N 80872 InChI=1S/C24H34O8/c1-11-8-14(29-6)20(27)22(3)13(11)9-16-23(4)15(10-17(26)32-16)24(5,28)21(30-7)18(19(22)23)31-12(2)25/h8,11,13,15-16,18-19,21,28H,9-10H2,1-7H3/t11-,13+,15-,16-,18+,19-,21-,22+,23-,24+/m1/s1 C17030 cpd17292 MNXM64620 Nigakilactone F Nigakilactone F C22H32O7 null ModelSEED 0 1 0 null 0 null null null null null COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@H](O)[C@@H](OC)[C@@]([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)(C)O OFOPXAFBCZQTFU-KOEFXMDHSA-N 80873 InChI=1S/C22H32O7/c1-10-7-12(27-5)18(25)20(2)11(10)8-14-21(3)13(9-15(23)29-14)22(4,26)19(28-6)16(24)17(20)21/h7,10-11,13-14,16-17,19,24,26H,8-9H2,1-6H3/t10-,11+,13-,14-,16+,17-,19-,20+,21-,22+/m1/s1 C17031 cpd17293 MNXM64621 Nigakilactone H Nigakilactone H C22H32O8 null ModelSEED 0 1 0 null 0 null null null null null COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@H](O)[C@@H](OC)[C@@]([C@]3([C@@]1([C@@H](C2)OC(=O)C3)C)O)(C)O WTMHOKZZJFYIGE-FCESQLEQSA-N 80874 InChI=1S/C22H32O8/c1-10-7-12(28-5)17(25)19(2)11(10)8-13-20(3)16(19)15(24)18(29-6)21(4,26)22(20,27)9-14(23)30-13/h7,10-11,13,15-16,18,24,26-27H,8-9H2,1-6H3/t10-,11+,13-,15+,16-,18-,19+,20-,21-,22+/m1/s1 C17032 cpd17294 MNXM64622 Nigakilactone K Nigakilactone K C22H30O7 null ModelSEED 0 1 0 null 0 null null null null null COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@H](O)[C@@H](OC)[C@@](C3=CC(=O)O[C@H](C2)[C@]13C)(C)O SNMPZKRDNBYWNT-WFIBXBHZSA-N 80875 InChI=1S/C22H30O7/c1-10-7-12(27-5)18(25)20(2)11(10)8-14-21(3)13(9-15(23)29-14)22(4,26)19(28-6)16(24)17(20)21/h7,9-11,14,16-17,19,24,26H,8H2,1-6H3/t10-,11+,14-,16+,17-,19-,20+,21-,22+/m1/s1 C17033 cpd17295 MNXM64623 Nigakilactone L Nigakilactone L C22H30O7 null ModelSEED 0 1 0 null 0 null null null null null COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@@H]3OCO[C@H]3[C@@]([CH]3[C@@]1([C@@H](C2)OC(=O)C3)C)(C)O DUAQCTANPNATFA-IXRXLRCOSA-N 80876 InChI=1S/C22H30O7/c1-10-6-12(26-5)18(24)20(2)11(10)7-14-21(3)13(8-15(23)29-14)22(4,25)19-16(17(20)21)27-9-28-19/h6,10-11,13-14,16-17,19,25H,7-9H2,1-5H3/t10-,11+,13?,14-,16+,17-,19-,20+,21-,22+/m1/s1 C17034 cpd17296 MNXM64624 Nigakilactone M Nigakilactone M C21H30O7 null ModelSEED 0 1 0 null 0 null null null null null COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@H](O)[C@@H](O)[C@@H]([C@]3([C@@]1([C@@H](C2)OC(=O)C3)C)O)C JTUXCVKEZIPSKW-WMJZPHELSA-N 80877 InChI=1S/C21H30O7/c1-9-6-12(27-5)18(25)19(3)11(9)7-13-20(4)17(19)16(24)15(23)10(2)21(20,26)8-14(22)28-13/h6,9-11,13,15-17,23-24,26H,7-8H2,1-5H3/t9-,10+,11+,13-,15+,16-,17-,19+,20-,21-/m1/s1 C17035 cpd17297 MNXM64625 Nigakilactone N Nigakilactone N C21H30O7 null ModelSEED 0 1 0 null 0 null null null null null COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@H](O)[C@@H](O)[C@@]([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)(C)O WNKCCKMAFDLLDA-CMYVXUCTSA-N 80878 InChI=1S/C21H30O7/c1-9-6-11(27-5)17(24)19(2)10(9)7-13-20(3)12(8-14(22)28-13)21(4,26)18(25)15(23)16(19)20/h6,9-10,12-13,15-16,18,23,25-26H,7-8H2,1-5H3/t9-,10+,12-,13-,15+,16-,18-,19+,20-,21+/m1/s1 C17036 cpd17298 MNXM65593 Ophiopogonin B Ophiopogonin B C39H62O12 null ModelSEED 0 1 0 null 0 null null null null null C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)[C@@H](C[C@@H](C3)O)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)C OWGURJWJHWYCIQ-AKYREZHBSA-N 80879 InChI=1S/C39H62O12/c1-17-9-12-39(46-16-17)18(2)28-26(51-39)15-25-23-8-7-21-13-22(40)14-27(38(21,6)24(23)10-11-37(25,28)5)49-36-34(32(44)30(42)20(4)48-36)50-35-33(45)31(43)29(41)19(3)47-35/h7,17-20,22-36,40-45H,8-16H2,1-6H3/t17-,18+,19+,20-,22-,23-,24+,25+,26+,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,37+,38+,39-/m1/s1 C17038 cpd17299 MNXM65239 Obtusifolin Obtusifolin C16H12O5 null ModelSEED 0 1 0 null 0 null null null null null COc1c2c(cc(c1O)C)C(=O)c1c(C2=O)c(O)ccc1 NYRXUBDGDSRBGB-UHFFFAOYSA-N 80880 InChI=1S/C16H12O5/c1-7-6-9-12(16(21-2)13(7)18)15(20)11-8(14(9)19)4-3-5-10(11)17/h3-6,17-18H,1-2H3 C17039 cpd17300 MNXM65243 Obtusin Obtusin C18H16O7 null ModelSEED 0 1 0 null 0 null null null null null COc1c(OC)cc2c(c1O)C(=O)c1c(C2=O)cc(c(c1OC)O)C CFLNHFUPWNRWJA-UHFFFAOYSA-N 80881 InChI=1S/C18H16O7/c1-7-5-8-12(18(25-4)13(7)19)15(21)11-9(14(8)20)6-10(23-2)17(24-3)16(11)22/h5-6,19,22H,1-4H3 C17040 cpd17301 MNXM65592 Ophiopogonin A Ophiopogonin A C41H64O13 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1C[C@@H](O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)OC(=O)C)O)O)O)[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@H](CO2)C)C)C1)C KSIVGTKSVYIZEB-GDUJLLAZSA-N 80882 InChI=1S/C41H64O13/c1-18-10-13-41(48-17-18)19(2)30-28(54-41)16-27-25-9-8-23-14-24(43)15-29(40(23,7)26(25)11-12-39(27,30)6)52-38-36(33(46)31(44)20(3)50-38)53-37-34(47)35(51-22(5)42)32(45)21(4)49-37/h8,18-21,24-38,43-47H,9-17H2,1-7H3/t18-,19+,20-,21+,24-,25-,26+,27+,28+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1 C17041 cpd17302 MNXM65595 Ophiopogonin D Ophiopogonin D C44H70O16 null ModelSEED 0 1 0 null 0 null null null null null C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)[C@@H](C[C@@H](C3)O)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)C FHKHGNFKBPFJCB-LYLKFOBISA-N 80883 InChI=1S/C44H70O16/c1-18-9-12-44(54-16-18)19(2)30-28(60-44)15-26-24-8-7-22-13-23(45)14-29(43(22,6)25(24)10-11-42(26,30)5)57-41-38(59-40-36(52)34(50)31(47)20(3)55-40)37(32(48)21(4)56-41)58-39-35(51)33(49)27(46)17-53-39/h7,18-21,23-41,45-52H,8-17H2,1-6H3/t18-,19+,20+,21-,23-,24-,25+,26+,27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38-,39+,40+,41+,42+,43+,44-/m1/s1 C17042 cpd17303 MNXM65594 Ophiopogonin C Ophiopogonin C C46H72O17 null ModelSEED 0 1 0 null 0 null null null null null null 80884 C17043 cpd17304 MNXM67460 Pachymic acid Pachymic acid C33H52O5 null ModelSEED 0 1 0 null 0 null null null null null CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CCC1=C2CC[C@]2([C@@]1(C)C[C@H]([C@@H]2[C@H](C(=O)[O-])CCC(=C)C(C)C)O)C)C VDYCLYGKCGVBHN-DRCQUEPLSA-M 80885 InChI=1S/C33H52O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h19,22,25-28,35H,3,10-18H2,1-2,4-9H3,(H,36,37)/p-1/t22-,25-,26+,27+,28+,31-,32-,33+/m1/s1 C17044 cpd17305 MNXM75266 Physcion Physcion C16H12O5 null ModelSEED 0 1 0 null 0 null null null null null COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C FFWOKTFYGVYKIR-UHFFFAOYSA-N 38167;68791 InChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3 C17045 cpd17306 MNXM74859 Phellodendrine Phellodendrine C20H24NO4 null ModelSEED 0 1 0 null 0 null null null null null COc1cc2C[N@+]3(C)CCc4c([C@@H]3Cc2cc1O)cc(c(c4)OC)O RBBVPNQTBKHOEQ-KKSFZXQISA-O 80886 InChI=1S/C20H23NO4/c1-21-5-4-12-8-19(24-2)18(23)10-15(12)16(21)6-13-7-17(22)20(25-3)9-14(13)11-21/h7-10,16H,4-6,11H2,1-3H3,(H-,22,23)/p+1/t16-,21-/m0/s1 C17046 cpd17307 MNXM74864 Phellopterin Phellopterin C17H16O5 null ModelSEED 0 1 0 null 0 null null null null null COc1c2ccoc2c(c2c1ccc(=O)o2)OCC=C(C)C BMLZFLQMBMYVHG-UHFFFAOYSA-N 80887 InChI=1S/C17H16O5/c1-10(2)6-8-21-17-15-12(7-9-20-15)14(19-3)11-4-5-13(18)22-16(11)17/h4-7,9H,8H2,1-3H3 C17047 cpd17308 MNXM53817 Forsythin Forsythin C27H34O11 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@H]3c2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O KFFCKOBAHMGTMW-LGQRSHAYSA-N 80888 InChI=1S/C27H34O11/c1-32-17-6-4-13(8-19(17)33-2)25-15-11-36-26(16(15)12-35-25)14-5-7-18(20(9-14)34-3)37-27-24(31)23(30)22(29)21(10-28)38-27/h4-9,15-16,21-31H,10-12H2,1-3H3/t15-,16-,21+,22+,23-,24+,25-,26+,27+/m0/s1 C17048 cpd17309 MNXM76570 Picrasin A Picrasin A C26H34O8 null ModelSEED 0 1 0 null 0 null null null null null COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@H](O)C[C@@]([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)(C)C(=O)[C@H]1COC(=O)C1 BIJFTRIMTHYJOV-QRWZCSJESA-N 80889 InChI=1S/C26H34O8/c1-12-6-16(32-5)23(31)25(3)14(12)8-18-26(4)17(9-20(29)34-18)24(2,10-15(27)21(25)26)22(30)13-7-19(28)33-11-13/h6,12-15,17-18,21,27H,7-11H2,1-5H3/t12-,13-,14+,15-,17+,18-,21-,24-,25+,26-/m1/s1 C17049 cpd17310 MNXM76571 Picrasin B Picrasin B C21H28O6 null ModelSEED 0 1 0 null 0 null null null null null COC1=C(C)[C@@H]2CC(=O)O[C@H]3[C@@]2([C@H](C1=O)[C@]1(C)[C@@H](C3)[C@H](C)C[C@@H](C1=O)O)C GESOKLRVLMVNMO-WCAPFRRUSA-N 80890 InChI=1S/C21H28O6/c1-9-6-13(22)19(25)21(4)11(9)7-14-20(3)12(8-15(23)27-14)10(2)17(26-5)16(24)18(20)21/h9,11-14,18,22H,6-8H2,1-5H3/t9-,11+,12+,13+,14-,18+,20-,21+/m1/s1 C17050 cpd17311 MNXM76573 Picrasin D Picrasin D C22H30O6 null ModelSEED 0 1 0 null 0 null null null null null COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@@H]3OCO[C@H]3[CH]([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)C GNPWDPZTRHBTJY-ZXXQBWPGSA-N 80891 InChI=1S/C22H30O6/c1-10-6-14(25-5)20(24)22(4)12(10)7-15-21(3)13(8-16(23)28-15)11(2)17-18(19(21)22)27-9-26-17/h6,10-13,15,17-19H,7-9H2,1-5H3/t10-,11?,12+,13+,15-,17+,18-,19+,21-,22+/m1/s1 C17051 cpd17312 MNXM76574 Picrasin E Picrasin E C22H30O7 null ModelSEED 0 1 0 null 0 null null null null null COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@@H]3OCO[C@H]3[C@@H]([C@]3([C@@]1([C@@H](C2)OC(=O)C3)C)O)C MPKJVOULXZBGDT-ATNJLCLCSA-N 80892 InChI=1S/C22H30O7/c1-10-6-13(26-5)19(24)20(3)12(10)7-14-21(4)18(20)17-16(27-9-28-17)11(2)22(21,25)8-15(23)29-14/h6,10-12,14,16-18,25H,7-9H2,1-5H3/t10-,11+,12+,14-,16+,17-,18-,20+,21-,22-/m1/s1 C17052 cpd17313 MNXM76575 Picrasin F Picrasin F C22H30O8 null ModelSEED 0 1 0 null 0 null null null null null COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@@H]3OCO[C@H]3[C@@]([C@]3([C@@]1([C@@H](C2)OC(=O)C3)C)O)(C)O PTNGNIZYEVURDF-FCESQLEQSA-N 80893 InChI=1S/C22H30O8/c1-10-6-12(27-5)17(24)19(2)11(10)7-13-20(3)16(19)15-18(29-9-28-15)21(4,25)22(20,26)8-14(23)30-13/h6,10-11,13,15-16,18,25-26H,7-9H2,1-5H3/t10-,11+,13-,15+,16-,18-,19+,20-,21-,22+/m1/s1 C17053 cpd17314 MNXM76576 Picrasin G Picrasin G C21H28O7 null ModelSEED 0 1 0 null 0 null null null null null COC1=C(C)[C@]2([C@]3([C@H](C1=O)[C@]1(C)[C@@H](C[C@H]3OC(=O)C2)[C@H](C)C[C@@H](C1=O)O)C)O WUGDTWXOAUNOCM-NJECMDHZSA-N 80894 InChI=1S/C21H28O7/c1-9-6-12(22)18(25)19(3)11(9)7-13-20(4)17(19)15(24)16(27-5)10(2)21(20,26)8-14(23)28-13/h9,11-13,17,22,26H,6-8H2,1-5H3/t9-,11+,12+,13-,17-,19+,20-,21-/m1/s1 C17054 cpd17315 MNXM20950 Picrocrocin Picrocrocin C16H26O7 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](O[C@@H]2CC(=C(C(C2)(C)C)C=O)C)[C@@H]([C@H]([C@@H]1O)O)O WMHJCSAICLADIN-WYWSWGBSSA-N HMDB05796 53168 InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12-,13+,14-,15-/m1/s1 C17055 CPD-8668 cpd17316 MNXM77038 Plantaginin Plantaginin C21H20O11 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O VUGRLRAUZWGZJP-IAAKTDFRSA-N 80895 InChI=1S/C21H20O11/c22-7-14-17(26)19(28)20(29)21(32-14)31-13-6-12-15(18(27)16(13)25)10(24)5-11(30-12)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21-/m1/s1 C17056 cpd17317 MNXM79694 Puerarin xyloside Puerarin xyloside C26H28O13 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(ccc2c1occ(c2=O)c1ccc(cc1)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O NAAXIGQVODQJOV-PXYOAQHISA-N 80896 InChI=1S/C26H28O13/c27-7-16-20(32)21(33)22(34)25(38-16)17-15(39-26-23(35)19(31)14(29)9-37-26)6-5-12-18(30)13(8-36-24(12)17)10-1-3-11(28)4-2-10/h1-6,8,14,16,19-23,25-29,31-35H,7,9H2/t14-,16-,19+,20-,21+,22-,23-,25+,26-/m1/s1 C17057 cpd17318 MNXM80693 Resibufogenin Bufogein C24H32O4 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1CC[C@]2([C@@H](C1)CC[CH]1[CH]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2c1ccc(=O)oc1)C)C ATLJNLYIJOCWJE-NEKURZDCSA-N 31319 InChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3/t15-,16+,17?,18?,19-,20-,22+,23-,24-/m1/s1 C17058 cpd17319 MNXM80794 Rhamnocitrin Rhamnocitrin C16H12O6 null ModelSEED 0 1 0 null 0 null null null null null COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(cc1)O MQSZRBPYXNEFHF-UHFFFAOYSA-M 80897 InChI=1S/C16H12O6/c1-21-10-6-11(18)13-12(7-10)22-16(15(20)14(13)19)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3/p-1 C17059 cpd17320 MNXM527549 Isotetrandrine Isotetrandrine C38H42N2O6 null ModelSEED 0 1 0 null 0 null null null null null COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CC[NH+]([CH]4Cc1ccc(Oc4cc(C[CH]3[NH+](CC2)C)ccc4OC)cc1)C WVTKBKWTSCPRNU-UHFFFAOYSA-P HMDB30174 80898 InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/p+2 C17060 cpd17321 MNXM81157 Rubidium Rb+ Rb null ModelSEED 0 1 0 null 0 null null null null null [Rb+] NCCSSGKUIKYAJD-UHFFFAOYSA-N HMDB01327 49847;33495;49846 InChI=1S/Rb/q+1 C17061 RB+ cpd17322 MNXM81368 Safranal Safranal C10H14O null ModelSEED 0 1 0 null 0 null null null null null O=CC1=C(C)C=CCC1(C)C SGAWOGXMMPSZPB-UHFFFAOYSA-N HMDB36061 53169 InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3 C17062 CPD-8669 cpd17323 MNXM81402 Salicifoline Salicifoline C12H20NO2 null ModelSEED 0 1 0 null 0 null null null null null COc1ccc(cc1O)CC[N+](C)(C)C REIMFKRWHOKOHQ-UHFFFAOYSA-O 80899 InChI=1S/C12H19NO2/c1-13(2,3)8-7-10-5-6-12(15-4)11(14)9-10/h5-6,9H,7-8H2,1-4H3/p+1 C17063 cpd17324 MNXM81612 Schizandrin Schizandrin C24H32O7 null ModelSEED 0 1 0 null 0 null null null null null COc1c(OC)cc2c(c1OC)c1c(cc(c(c1OC)OC)OC)C[CH](C(C2)(C)O)C YEFOAORQXAOVJQ-UHFFFAOYSA-N 80900 InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3 C17064 cpd17325 MNXM725424 Sesquicarene Sesquicarene C15H24 null ModelSEED 0 1 0 null 0 null null null null null CC(=CCC[C@@]1(C)[C@H]2[C@@H]1CCC(=C2)C)C MZOWOHKNFKJFFD-RRFJBIMHSA-N 80901 InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)10-14(13)15/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14+,15+/m0/s1 C17065 cpd17326 MNXM81970 Shanzhiside Shanzhiside C16H24O11 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)C[C@H]3O)C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O YSIFYNVXJOGADM-KDYWOABDSA-M 80902 InChI=1S/C16H24O11/c1-16(24)2-6(18)8-5(13(22)23)4-25-14(9(8)16)27-15-12(21)11(20)10(19)7(3-17)26-15/h4,6-12,14-15,17-21,24H,2-3H2,1H3,(H,22,23)/p-1/t6-,7-,8+,9-,10-,11+,12-,14+,15+,16+/m1/s1 C17066 cpd17327 MNXM82036 Siaresinol Siaresinol C30H48O4 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@H](O)C(C)(C)CC1)C(=O)[O-])C)C KFALHTDSQSJCFC-LLICELPBSA-M 80903 InChI=1S/C30H48O4/c1-25(2)14-16-30(24(33)34)17-15-28(6)18(22(30)23(25)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/p-1/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1 C17067 cpd17328 MNXM88656 Valerosidatum Valerosidate C21H34O11 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](OCC2=CO[C@H]([C@H]3[C@@H]2C[C@@H]([C@@]3(C)O)O)OC(=O)CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O LANCLZFYVLANQS-RHMPUOGUSA-N 80904 InChI=1S/C21H34O11/c1-9(2)4-14(24)32-19-15-11(5-13(23)21(15,3)28)10(7-29-19)8-30-20-18(27)17(26)16(25)12(6-22)31-20/h7,9,11-13,15-20,22-23,25-28H,4-6,8H2,1-3H3/t11-,12-,13+,15-,16-,17+,18-,19+,20-,21-/m1/s1 C17068 cpd17329 MNXM82470 Sophoranol Sophoranol C15H24N2O2 null ModelSEED 0 1 0 null 0 null null null null null O=C1CCC[C@H]2N1C[C@]1(O)CCC[NH+]3[C@@H]1[C@@H]2CCC3 VQYBAEAOOJBSTR-QHSBEEBCSA-O 80905 InChI=1S/C15H24N2O2/c18-13-6-1-5-12-11-4-2-8-16-9-3-7-15(19,14(11)16)10-17(12)13/h11-12,14,19H,1-10H2/p+1/t11-,12-,14-,15-/m1/s1 C17069 cpd17330 MNXM83133 Sumaresinol Sumaresinol C30H48O4 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@H](CC3)O)C)CC=C1[C@@]2(C)CC[C@@]2([C@H]1CC(CC2)(C)C)C(=O)[O-] KLHSKTMVSOWVLD-WPDRYGPBSA-M 80906 InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/p-1/t19-,20+,21+,22-,23-,27+,28+,29+,30-/m0/s1 C17070 cpd17331 MNXM83176 Sweroside Sweroside C16H22O9 null ModelSEED 0 1 0 null 0 null null null null null C=C[C@H]1[C@@H](OC=C2[C@H]1CCOC2=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O VSJGJMKGNMDJCI-ZASXJUAOSA-N 80907 InChI=1S/C16H22O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2,6-8,10-13,15-20H,1,3-5H2/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1 C17071 cpd17332 MNXM83545 Telocinobufagin Telocinobufagin C24H34O5 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C PBSOJKPTQWWJJD-ZBDZJSKLSA-N 80908 InChI=1S/C24H34O5/c1-21-9-5-16(25)13-23(21,27)11-7-19-18(21)6-10-22(2)17(8-12-24(19,22)28)15-3-4-20(26)29-14-15/h3-4,14,16-19,25,27-28H,5-13H2,1-2H3/t16-,17+,18-,19+,21+,22+,23-,24-/m0/s1 C17072 cpd17333 MNXM83676 Terpineol-4 Terpineol-4 C10H18O null ModelSEED 0 1 0 null 0 null null null null null CC1=CCC(CC1)(O)C(C)C WRYLYDPHFGVWKC-UHFFFAOYSA-N HMDB35833 78884;132655 InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3 C17073 cpd17334 MNXM683657 Timosaponin A-I Timosaponin A-I C33H54O8 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[CH](CO3)C)C)C)[C@@H]([C@H]([C@H]1O)O)O ZNEIIZNXGCIAAL-GEUMLUQESA-N 80909 InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17?,18-,19+,20-,21+,22-,23-,24-,25+,26-,27-,28-,29+,30+,31-,32-,33+/m0/s1 C17074 cpd17335 MNXM113569 Timosaponin A-III Timosaponin A-III C39H64O13 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O MMTWXUQMLQGAPC-YXOKLLKRSA-N 67888 InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19-,20+,21-,22+,23-,24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1 C17075 cpd17336 MNXM88275 Tuduranine Tuduranine C18H19NO3 null ModelSEED 0 1 0 null 0 null null null null null COc1cc2CC[NH2+][C@H]3c2c(c1OC)c1cc(O)ccc1C3 KUECBJOPWMRHEX-CQSZACIVSA-O 80910 InChI=1S/C18H19NO3/c1-21-15-8-11-5-6-19-14-7-10-3-4-12(20)9-13(10)17(16(11)14)18(15)22-2/h3-4,8-9,14,19-20H,5-7H2,1-2H3/p+1/t14-/m1/s1 C17077 cpd17337 MNXM36346 3-Bromo-tyrosine 3-Bromotyrosine C9H10BrNO3 null ModelSEED 0 1 0 null 0 null null null null null [O-]C(=O)[CH](Cc1ccc(c(c1)Br)O)[NH3+] HGWOSUKIFQMEIF-UHFFFAOYSA-N HMDB05874 80911 InChI=1S/C9H10BrNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14) C17079 cpd17338 MNXM36098 3,5-Dibromo-tyrosine 3,5-Dibromotyrosine C9H9Br2NO3 null ModelSEED 0 1 0 null 0 null null null null null [O-]C(=O)[CH](Cc1cc(Br)c(c(c1)Br)[O-])[NH3+] COESHZUDRKCEPA-UHFFFAOYSA-M 80912 InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/p-1 C17080 cpd17339 MNXM89098 Worenine Worenine C20H16NO4 null ModelSEED 0 1 0 null 0 null null null null null Cc1c2cc3OCOc3cc2c[n+]2c1c1cc3OCOc3cc1CC2 LCXREBMNASQAOC-UHFFFAOYSA-N 80913 InChI=1S/C20H16NO4/c1-11-14-6-18-17(23-10-24-18)5-13(14)8-21-3-2-12-4-16-19(25-9-22-16)7-15(12)20(11)21/h4-8H,2-3,9-10H2,1H3/q+1 C17083 cpd17340 MNXM488555 6,6'-Dibromoindigotin 6,6'-Dibromoindigo C16H8Br2N2O2 null ModelSEED 0 1 0 null 0 null null null null null Brc1ccc2c(c1)N/C(=C\1/Nc3c(C1=O)ccc(c3)Br)/C2=O ZVAPIIDBWWULJN-BUHFOSPRSA-N 80914 InChI=1S/C16H8Br2N2O2/c17-7-1-3-9-11(5-7)19-13(15(9)21)14-16(22)10-4-2-8(18)6-12(10)20-14/h1-6,19-20H/b14-13+ C17084 cpd17341 MNXM89334 Zederone Zederone C15H18O3 null ModelSEED 0 1 0 null 0 null null null null null CC1=CCC[C@]2(C)O[C@@H]2C(=O)c2c(C1)occ2C CVIVANCKIBYAOP-KDQWWBNRSA-N HMDB36767 80915 InChI=1S/C15H18O3/c1-9-5-4-6-15(3)14(18-15)13(16)12-10(2)8-17-11(12)7-9/h5,8,14H,4,6-7H2,1-3H3/b9-5-/t14-,15+/m1/s1 C17085 cpd17342 MNXM88384 Tyrindoxyl sulfate Tyrindoxyl sulfate C9H8BrNO4S2 null ModelSEED 0 1 0 null 0 null null null null null CSc1[nH]c2c(c1OS(=O)(=O)[O-])ccc(c2)Br SATFYAMEGITBTG-UHFFFAOYSA-M 80916 InChI=1S/C9H8BrNO4S2/c1-16-9-8(15-17(12,13)14)6-3-2-5(10)4-7(6)11-9/h2-4,11H,1H3,(H,12,13,14)/p-1 C17086 cpd17343 MNXM51636 dTDP-3-amino-3,6-dideoxy-D-allose dTDP-3-amino-3,6-dideoxy-D-allose C16H27N3O14P2 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)[NH3+])O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O KVYJLJOGNUNRJK-BVSJMFFESA-M 80917 InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-1/t7-,8+,9-,10-,11-,12-,13-,15-/m1/s1 C17087 cpd17344 MNXM40963 alpha-Bergamotene alpha-Bergamotene C15H24 null ModelSEED 0 1 0 null 0 null null null null null CC(=CCCC1(C)[CH]2CC=C([CH]1C2)C)C YMBFCQPIMVLNIU-UHFFFAOYSA-N HMDB36678 62755 InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3 C17088 cpd17345 MNXM38642 6-Chloroindole 6-Chloroindole C8H6ClN null ModelSEED 0 1 0 null 0 null null null null null Clc1ccc2c(c1)[nH]cc2 YTYIMDRWPTUAHP-UHFFFAOYSA-N 80918 InChI=1S/C8H6ClN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H C17089 cpd17346 MNXM40982 alpha-Cyperone alpha-Cyperone C15H22O2 null ModelSEED 0 1 0 null 0 null null null null null CC(=C)[C@H]1CC2=C(C)C(=O)CC[C@]2(C[CH]1O)C JJQLZXVYTGKGNA-QTWGFKIWSA-N 80919 InChI=1S/C15H22O2/c1-9(2)11-7-12-10(3)13(16)5-6-15(12,4)8-14(11)17/h11,14,17H,1,5-8H2,2-4H3/t11-,14?,15+/m1/s1 C17090 cpd17347 MNXM41583 alpha-Sanshool alpha-Sanshool C16H25NO null ModelSEED 0 1 0 null 0 null null null null null C/C=C/C=C/C=C\CC/C=C/C(=O)NCC(C)C SBXYHCVXUCYYJT-UEOYEZOQSA-N 80920 InChI=1S/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,17,18)/b5-4+,7-6+,9-8-,13-12+ C17091 cpd17348 MNXM47233 Clionamide Clionamide C19H18BrN3O4 null ModelSEED 0 1 0 null 0 null null null null null O=C([C@H](Cc1c[nH]c2c1ccc(c2)Br)[NH3+])N/C=C/c1cc(O)c(c(c1)O)O YTHSWGAFCFXWGB-XGACYXMMSA-O 80921 InChI=1S/C19H18BrN3O4/c20-12-1-2-13-11(9-23-15(13)8-12)7-14(21)19(27)22-4-3-10-5-16(24)18(26)17(25)6-10/h1-6,8-9,14,23-26H,7,21H2,(H,22,27)/p+1/b4-3+/t14-/m0/s1 C17092 cpd17349 MNXM51640 dTDP-3-amino-4,6-deoxy-3,4-dehydroglucose dTDP-3-amino-4,6-deoxy-3,4-dehydroglucose C16H25N3O13P2 null ModelSEED 0 1 0 null 0 null null null null null [O-]P(=O)(OP(=O)(O[C@H]1O[C@H](C)C=C([C@H]1O)N)[O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O VTWGXCJWQCTQLN-ZFQKUWSNSA-L 80922 InChI=1S/C16H25N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h3,5,8,10-13,15,20-21H,4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-2/t8-,10+,11-,12-,13-,15-/m1/s1 C17093 cpd17350 MNXM30260 beta-Elemene beta-Elemene C15H24 null ModelSEED 0 1 0 null 0 null null null null null C=C[C@]1(C)CC[C@H](C[C@H]1C(=C)C)C(=C)C OPFTUNCRGUEPRZ-QLFBSQMISA-N HMDB61848 62855 InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m1/s1 C17094 CPD-8232 cpd17351 MNXM45846 Caulerpin Caulerpin C24H18N2O4 null ModelSEED 0 1 0 null 0 null null null null null COC(=O)c1cc2c([nH]c3c2cccc3)c(cc2c1[nH]c1c2cccc1)C(=O)OC PVWALMHWUOWPPA-HCOJNGAVSA-N 80923 InChI=1S/C24H18N2O4/c1-29-23(27)17-11-15-13-7-3-6-10-20(13)26-22(15)18(24(28)30-2)12-16-14-8-4-5-9-19(14)25-21(16)17/h3-12,25-26H,1-2H3/b15-11-,16-12-,17-11+,18-12+,21-17-,22-18- C17097 cpd17352 MNXM59723 Lanosol Lanosol C7H6Br2O3 null ModelSEED 0 1 0 null 0 null null null null null OCc1cc(O)c(c(c1Br)Br)O GKZCMEUEEFOXIJ-UHFFFAOYSA-N 80924 InChI=1S/C7H6Br2O3/c8-5-3(2-10)1-4(11)7(12)6(5)9/h1,10-12H,2H2 C17098 cpd17353 MNXM40373 Aeroplysinin 1 Aeroplysinin 1 C9H9Br2NO3 null ModelSEED 0 1 0 null 0 null null null null null N#CC[C@]1(O)C=C(Br)C(=C([C@@H]1O)Br)OC BGYNLOSBKBOJJD-IUCAKERBSA-N 80925 InChI=1S/C9H9Br2NO3/c1-15-7-5(10)4-9(14,2-3-12)8(13)6(7)11/h4,8,13-14H,2H2,1H3/t8-,9-/m0/s1 C17099 cpd17354 MNXM86870 Thelepin Thelepin C14H9Br3O3 null ModelSEED 0 1 0 null 0 null null null null null OCc1cc2CC3(Oc2c(c1)Br)C=C(Br)C(=O)C(=C3)Br LNKWAVLAOSVMOE-UHFFFAOYSA-N 80926 InChI=1S/C14H9Br3O3/c15-9-2-7(6-18)1-8-3-14(20-13(8)9)4-10(16)12(19)11(17)5-14/h1-2,4-5,18H,3,6H2 C17100 cpd17355 MNXM36121 3,5-Dinitroguaiacol 3,5-Dinitroguaiacol C7H6N2O6 null ModelSEED 0 1 0 null 0 null null null null null COc1c(O)cc(cc1N(=O)=O)N(=O)=O BWXKGZVAOLOFJU-UHFFFAOYSA-M 80927 InChI=1S/C7H6N2O6/c1-15-7-5(9(13)14)2-4(8(11)12)3-6(7)10/h2-3,10H,1H3/p-1 C17101 cpd17356 MNXM45731 Cartilagineal Cartilagineal C10H11Cl3O null ModelSEED 0 1 0 null 0 null null null null null Cl/C=C(\C=C\[CH](C(C=C)(Cl)C)Cl)/C=O VUMGFDOJOXNAHX-DVBIZMGNSA-N 80928 InChI=1S/C10H11Cl3O/c1-3-10(2,13)9(12)5-4-8(6-11)7-14/h3-7,9H,1H2,2H3/b5-4+,8-6+ C17102 cpd17357 MNXM47722 Costatol Costatol C10H14BrCl3O null ModelSEED 0 1 0 null 0 null null null null null C/C(=C(/C[C@H](/C(=C\Cl)/C)Cl)\Cl)/[C@@H](CBr)O SQYDBYIHOGYNDJ-PCKXRWOGSA-N 80929 InChI=1S/C10H14BrCl3O/c1-6(5-12)8(13)3-9(14)7(2)10(15)4-11/h5,8,10,15H,3-4H2,1-2H3/b6-5-,9-7+/t8-,10-/m1/s1 C17103 cpd17358 MNXM47723 Costatone Costatone C10H12Br2Cl2O2 null ModelSEED 0 1 0 null 0 null null null null null Cl/C=C(\[C@@H]1CC(=C([C@](O1)(O)C(Br)Br)C)Cl)/C CVIPXLIMSIYMFK-BJLGHUSZSA-N 80930 InChI=1S/C10H12Br2Cl2O2/c1-5(4-13)8-3-7(14)6(2)10(15,16-8)9(11)12/h4,8-9,15H,3H2,1-2H3/b5-4-/t8-,10+/m0/s1 C17104 cpd17359 MNXM77106 Plocamene D Plocamene D C10H13Cl3 null ModelSEED 0 1 0 null 0 null null null null null Cl/C=C/[C@@]1(C)CC(=C)[C@H](C[C@H]1Cl)Cl UIGKAXNXTQIYIW-FPSIUDEGSA-N 80931 InChI=1S/C10H13Cl3/c1-7-6-10(2,3-4-11)9(13)5-8(7)12/h3-4,8-9H,1,5-6H2,2H3/b4-3+/t8-,9+,10-/m0/s1 C17105 cpd17360 MNXM61471 Mertensene Mertensene C10H14BrCl3 null ModelSEED 0 1 0 null 0 null null null null null Cl/C=C/[C@]1(C)C[C@](C)(Cl)[C@H](C[C@H]1Br)Cl RUGBKCUWZCCZDR-QWDTXXANSA-N 80932 InChI=1S/C10H14BrCl3/c1-9(3-4-12)6-10(2,14)8(13)5-7(9)11/h3-4,7-8H,5-6H2,1-2H3/b4-3+/t7-,8+,9-,10+/m1/s1 C17106 cpd17361 MNXM88917 Violacene Violacene C10H13BrCl4 null ModelSEED 0 1 0 null 0 null null null null null Cl/C=C/[C@@]1(C)C[C@](Cl)(CBr)[C@H](C[C@H]1Cl)Cl UJTXKWHTNURSMJ-VTLUXTFQSA-N 80933 InChI=1S/C10H13BrCl4/c1-9(2-3-12)5-10(15,6-11)8(14)4-7(9)13/h2-3,7-8H,4-6H2,1H3/b3-2+/t7-,8+,9+,10+/m1/s1 C17107 cpd17362 MNXM77107 Plocamene E Plocamene E C10H13Cl3 null ModelSEED 0 1 0 null 0 null null null null null Cl/C=C/[C@@H]1C[C@H](Cl)[C@](CC1=C)(C)Cl VBPRIDXMLSACHK-DXQGWMINSA-N 80934 InChI=1S/C10H13Cl3/c1-7-6-10(2,13)9(12)5-8(7)3-4-11/h3-4,8-9H,1,5-6H2,2H3/b4-3+/t8-,9+,10-/m1/s1 C17108 cpd17363 MNXM77105 Plocamene C Plocamene C C10H14BrCl3 null ModelSEED 0 1 0 null 0 null null null null null Cl/C=C/[C@@H]1C[C@H](Cl)[C@](C[C@@]1(C)Br)(C)Cl BUKVVQOGNPNDJN-YEBTWRFZSA-N 80935 InChI=1S/C10H14BrCl3/c1-9(11)6-10(2,14)8(13)5-7(9)3-4-12/h3-4,7-8H,5-6H2,1-2H3/b4-3+/t7-,8+,9-,10-/m1/s1 C17109 cpd17364 MNXM77104 Plocamene B Plocamene B C10H13Cl3 null ModelSEED 0 1 0 null 0 null null null null null Cl/C=C/C1=C(C)C[C@@]([C@H](C1)Cl)(C)Cl LAOVFJOKZZYETK-FCVPOFOPSA-N 80936 InChI=1S/C10H13Cl3/c1-7-6-10(2,13)9(12)5-8(7)3-4-11/h3-4,9H,5-6H2,1-2H3/b4-3+/t9-,10+/m0/s1 C17110 cpd17365 MNXM45182 Caespitol Caespitol C15H25Br2ClO2 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1C[C@@H](Br)C(O[C@]1(C)[C@H]1CC[C@]([C@H](C1)Br)(C)Cl)(C)C ZAULPZAMCNCFDT-SYPGZIFDSA-N 80937 InChI=1S/C15H25Br2ClO2/c1-13(2)10(16)8-12(19)15(4,20-13)9-5-6-14(3,18)11(17)7-9/h9-12,19H,5-8H2,1-4H3/t9-,10+,11-,12+,14-,15+/m0/s1 C17111 cpd17366 MNXM57847 Isocaespitol Isocaespitol C15H25Br2ClO2 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1C[C@@H](Br)C(O[C@]1(C)[C@H]1CC[C@@]([C@@H](C1)Cl)(C)Br)(C)C OVZBIWJSECOXAT-RWBGOSSDSA-N 80938 InChI=1S/C15H25Br2ClO2/c1-13(2)10(16)8-12(19)15(4,20-13)9-5-6-14(3,17)11(18)7-9/h9-12,19H,5-8H2,1-4H3/t9-,10+,11+,12+,14+,15+/m0/s1 C17112 cpd17367 MNXM54045 Furocaespitane Furocaespitane C12H16BrClO null ModelSEED 0 1 0 null 0 null null null null null Br[C@H]1C[C@H](CC[C@]1(C)Cl)c1ccoc1C PIJSECHHFPTCLU-DLOVCJGASA-N 80939 InChI=1S/C12H16BrClO/c1-8-10(4-6-15-8)9-3-5-12(2,14)11(13)7-9/h4,6,9,11H,3,5,7H2,1-2H3/t9-,11-,12-/m0/s1 C17113 cpd17368 MNXM22510 beta-Gurjunene beta-Gurjunene C15H24 null ModelSEED 0 1 0 null 0 null null null null null C[C@@H]1CC[C@@H]2[C@H]([C@H]3[C@@H]1CCC3=C)C2(C)C IRCZVRWQUNZGSH-DKTYCGPESA-N 80940 InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-14H,2,5-8H2,1,3-4H3/t9-,11-,12-,13-,14-/m1/s1 C17120 CPD-8753 cpd17369 MNXM52271 epi-Friedelanol epi-Friedelanol C30H52O null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C XCDQFROEGGNAER-PFOIMGGJSA-N 80941 InChI=1S/C30H52O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1 C17123 cpd17370 MNXM54301 gamma-Eudesmol Machilol C15H26O null ModelSEED 0 1 0 null 0 null null null null null CC1=C2C[C@@H](CC[C@]2(CCC1)C)C(O)(C)C WMOPMQRJLLIEJV-IUODEOHRSA-N 62513 InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3/t12-,15-/m1/s1 C17124 cpd17371 MNXM2745 (-)-Isomenthone l-Isomenthone C10H18O null ModelSEED 0 1 0 null 0 null null null null null C[C@H]1CC[C@H](C(=O)C1)C(C)C NFLGAXVYCFJBMK-RKDXNWHRSA-N HMDB34972 36492;18459;29453;36496 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9-/m1/s1 C11952;C17125 CPD-4943 cpd17372 MNXM64344 Neobyakangelicol Neobyakangelicol C17H16O6 null ModelSEED 0 1 0 null 0 null null null null null COc1c2ccoc2c(c2c1ccc(=O)o2)OC[CH](C(=C)C)O UBAMGTKSOKGECF-UHFFFAOYSA-N 80942 InChI=1S/C17H16O6/c1-9(2)12(18)8-22-17-15-11(6-7-21-15)14(20-3)10-4-5-13(19)23-16(10)17/h4-7,12,18H,1,8H2,2-3H3 C17126 cpd17373 MNXM17429 dTDP-2,6-dideoxy-L-threo-hexos-3-ulose dTDP-3-oxo-2,6-dideoxy-L-galactose C16H24N2O14P2 null ModelSEED 0 1 0 null 0 null null null null null null cpd17374 MNXM722971 dTDP-3,4-dioxo-2,6-dideoxy-L-glucose dTDP-3,4-dioxo-2,6-dideoxy-L-glucose C16H22N2O14P2 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@@H]1CC(=O)C(=O)[C@@H](O1)C)[O-])[O-])n1cc(C)c(=O)[nH]c1=O FHKRUUVTZNTHKJ-MAMCYAMTSA-L 80943 InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-13,19H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9-,11+,12+,13+/m0/s1 C17139 CPD-19290 cpd17375 MNXM725805 Tribuloside Tribuloside C30H26O13 null ModelSEED 0 1 0 null 0 null null null null null O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)[O-])c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(cc1)O DVGGLGXQSFURLP-VWMSDXGPSA-M 80944 InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/p-1/b10-3+/t21-,24-,26+,27-,30+/m1/s1 C17140 CPD-14976 cpd17376 MNXM96585 [Heparan sulfate]-glucosamine [Heparan sulfate]-glucosamine C26H40N2O33S4 null ModelSEED 0 1 0 null 0 null null null null null *O[C@@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)[O-])O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1OS(=O)(=O)[O-])[NH3+])O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)[O-])O[C@@H]1[C@@H](COS(=O)(=O)[O-])O[C@@H]([C@@H]([C@H]1O)NC(=O)C)*)C(=O)[O-])C(=O)[O-] C17141 HEPARIN-GLUCOSAMINE cpd17377 MNXM6994 [Heparan sulfate]-N-sulfoglucosamine [Heparan sulfate]-N-sulfoglucosamine C26H40N2O36S5 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)OS(=O)(=O)[O-])O[C@@H]2[C@@H](COS(=O)(=O)[O-])O[C@@H]([C@@H]([C@H]2O)NC(=O)C)*)C(=O)[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@H]1OS(=O)(=O)[O-])O)O*)OS(=O)(=O)[O-])NS(=O)(=O)[O-] 13555 C17142 Heparan-sulfate-D-GlcNS cpd17378 MNXM36733 3-Octanol 3-Octanol C8H18O null ModelSEED 0 1 0 null 0 null null null null null CCCCC[CH](CC)O NMRPBPVERJPACX-UHFFFAOYSA-N HMDB30070 80945 InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3 C17144 cpd17379 MNXM36734 3-Octanone 3-Octanone C8H16O null ModelSEED 0 1 0 null 0 null null null null null CCCCCC(=O)CC RHLVCLIPMVJYKS-UHFFFAOYSA-N HMDB31295 80946 InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3 C17145 cpd17380 MNXM37455 4-Guanidino-1-butanol 4-Guanidino-1-butanol C5H13N3O null ModelSEED 0 1 0 null 0 null null null null null OCCCCNC(=[NH2+])N FULLTSYFDLSFSF-UHFFFAOYSA-O 80947 InChI=1S/C5H13N3O/c6-5(7)8-3-1-2-4-9/h9H,1-4H2,(H4,6,7,8)/p+1 C17146 cpd17381 MNXM1546 Neochlorogenic acid Neochlorogenate C16H18O9 null ModelSEED 0 1 0 null 0 null null null null null O=C(O[C@@H]1C[C@](O)(C[C@H]([C@@H]1O)O)C(=O)[O-])/C=C/c1ccc(c(c1)O)O CWVRJTMFETXNAD-JUHZACGLSA-M HMDB03164 16112;13972;23145;3625;16384;10717;12867;27064;31333;57644;23144;57754;95271 InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/p-1/b4-2+/t11-,12-,14-,16+/m1/s1 C00852;C17147 CAFFEOYLQUINATE cpd17382 MNXM20060 Oleanolic acid Caryophyllin C30H48O3 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)[O-])C)C MIJYXULNPSFWEK-GTOFXWBISA-M HMDB02364 37659;82828 InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/p-1/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 C17148 CPD-9459 cpd17383 MNXM77036 Plakortic acid Plakortic acid C17H30O4 null ModelSEED 0 1 0 null 0 null null null null null CC/C=C/[CH](CC1(C)OO[CH]([CH](C1)CC)CC(=O)[O-])CC ZCLJFHUIADAYRQ-CMDGGOBGSA-M 80948 InChI=1S/C17H30O4/c1-5-8-9-13(6-2)11-17(4)12-14(7-3)15(20-21-17)10-16(18)19/h8-9,13-15H,5-7,10-12H2,1-4H3,(H,18,19)/p-1/b9-8+ C17158 cpd17384 MNXM55850 Halistanol sulfate Halistanol sulfate C29H52O12S3 null ModelSEED 0 1 0 null 0 null null null null null C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]([C@@H]2[C@]1(C)C[C@H](OS(=O)(=O)[O-])[C@H](C2)OS(=O)(=O)[O-])OS(=O)(=O)[O-])CC[C@@H](C(C)(C)C)C UYXOPBYFUWYADH-APJFPIMXSA-K 80949 InChI=1S/C29H52O12S3/c1-17(8-9-18(2)27(3,4)5)20-10-11-21-19-14-24(39-42(30,31)32)23-15-25(40-43(33,34)35)26(41-44(36,37)38)16-29(23,7)22(19)12-13-28(20,21)6/h17-26H,8-16H2,1-7H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)/p-3/t17-,18+,19+,20-,21+,22+,23-,24+,25+,26+,28-,29-/m1/s1 C17159 cpd17385 MNXM53390 Fistularin 1 Fistularin 1 C22H21Br4N3O8 null ModelSEED 0 1 0 null 0 null null null null null COC1=C(Br)[CH](C2(C=C1Br)ON=C(C2)C(=O)NC[CH](COc1c(Br)cc(cc1Br)[CH]1CNC(=O)O1)O)O WZKUTASMIUOUPM-UHFFFAOYSA-N 80950 InChI=1S/C22H21Br4N3O8/c1-34-18-13(25)4-22(19(31)16(18)26)5-14(29-37-22)20(32)27-6-10(30)8-35-17-11(23)2-9(3-12(17)24)15-7-28-21(33)36-15/h2-4,10,15,19,30-31H,5-8H2,1H3,(H,27,32)(H,28,33) C17160 cpd17386 MNXM53391 Fistularin 2 Fistularin 2 C22H21Br4N3O8 null ModelSEED 0 1 0 null 0 null null null null null COC1=C(Br)[CH](C2(C=C1Br)ON=C(C2)C(=O)NC[CH](c1cc(Br)c(c(c1)Br)OC[CH]1CNC(=O)O1)O)O WKUSHGVKGFQCSJ-UHFFFAOYSA-N 80951 InChI=1S/C22H21Br4N3O8/c1-34-18-13(25)4-22(19(31)16(18)26)5-14(29-37-22)20(32)27-7-15(30)9-2-11(23)17(12(24)3-9)35-8-10-6-28-21(33)36-10/h2-4,10,15,19,30-31H,5-8H2,1H3,(H,27,32)(H,28,33) C17161 cpd17387 MNXM40371 Aerophobin 1 Aerophobin 1 C15H16Br2N4O4 null ModelSEED 0 1 0 null 0 null null null null null COC1=C(Br)[C@@H]([C@]2(C=C1Br)ON=C(C2)C(=O)NCCc1nc[nH]c1)O MDUQIEXQKMPARD-DZGCQCFKSA-N 80952 InChI=1S/C15H16Br2N4O4/c1-24-12-9(16)4-15(13(22)11(12)17)5-10(21-25-15)14(23)19-3-2-8-6-18-7-20-8/h4,6-7,13,22H,2-3,5H2,1H3,(H,18,20)(H,19,23)/t13-,15+/m0/s1 C17162 cpd17388 MNXM40372 Aerophobin 2 Aerophobin 2 C16H19Br2N5O4 null ModelSEED 0 1 0 null 0 null null null null null COC1=C(Br)[C@@H]([C@]2(C=C1Br)ON=C(C2)C(=O)NCCCc1c[nH+]c([nH]1)N)O ZSZRBAQVYFYMTR-XJKSGUPXSA-O 80953 InChI=1S/C16H19Br2N5O4/c1-26-12-9(17)5-16(13(24)11(12)18)6-10(23-27-16)14(25)20-4-2-3-8-7-21-15(19)22-8/h5,7,13,24H,2-4,6H2,1H3,(H,20,25)(H3,19,21,22)/p+1/t13-,16+/m0/s1 C17163 cpd17389 MNXM81602 Sceptrin Sceptrin C22H24Br2N10O2 null ModelSEED 0 1 0 null 0 null null null null null Brc1c[nH]c(c1)C(=O)NC[C@@H]1[C@@H](CNC(=O)c2[nH]cc(c2)Br)[C@@H]([C@H]1c1c[nH+]c([nH]1)N)c1c[nH+]c([nH]1)N YPZNLFZLPZWWAD-GWIYSAMLSA-P 80954 InChI=1S/C22H24Br2N10O2/c23-9-1-13(27-3-9)19(35)29-5-11-12(6-30-20(36)14-2-10(24)4-28-14)18(16-8-32-22(26)34-16)17(11)15-7-31-21(25)33-15/h1-4,7-8,11-12,17-18,27-28H,5-6H2,(H,29,35)(H,30,36)(H3,25,31,33)(H3,26,32,34)/p+2/t11-,12-,17-,18-/m1/s1 C17166 cpd17390 MNXM52932 Eudistomin C Eudistomin C C14H16BrN3O2S null ModelSEED 0 1 0 null 0 null null null null null [NH3+][C@@H]1CSCON2[C@@H]1c1[nH]c3c(c1CC2)cc(c(c3)Br)O XHYJPORPMFTSBP-YGRLFVJLSA-O 80955 InChI=1S/C14H16BrN3O2S/c15-9-4-11-8(3-12(9)19)7-1-2-18-14(13(7)17-11)10(16)5-21-6-20-18/h3-4,10,14,17,19H,1-2,5-6,16H2/p+1/t10-,14+/m1/s1 C17167 cpd17391 MNXM52934 Eudistomin H Eudistomin H C15H12BrN3 null ModelSEED 0 1 0 null 0 null null null null null Brc1ccc2c(c1)c1ccnc(c1[nH]2)C1=NCCC1 BJVWSKGRRKQZGZ-UHFFFAOYSA-N 80956 InChI=1S/C15H12BrN3/c16-9-3-4-12-11(8-9)10-5-7-18-15(14(10)19-12)13-2-1-6-17-13/h3-5,7-8,19H,1-2,6H2 C17168 cpd17392 MNXM52935 Eudistomin N Eudistomin N C11H7BrN2 null ModelSEED 0 1 0 null 0 null null null null null Brc1ccc2c(c1)c1ccncc1[nH]2 DNUXGDOJLQYUTO-UHFFFAOYSA-N 80957 InChI=1S/C11H7BrN2/c12-7-1-2-10-9(5-7)8-3-4-13-6-11(8)14-10/h1-6,14H C17169 cpd17393 MNXM12919 S-Palmitoylprotein S-Palmitoylprotein C20H36N2O3R2S null ModelSEED 0 1 0 null 0 null null null null null CCCCCCCCCCCCCCCC(=O)SC[C@@H](C(=O)N*)NC(=O)* 80958 C17202 cpd17394 MNXM5843 N-Hydroxyl-tryptamine N-Hydroxyl-tryptamine C10H12N2O null ModelSEED 0 1 0 null 0 null null null null null ONCCc1c[nH]c2c1cccc2 SNIXRMIHFOIVBB-UHFFFAOYSA-N 80959 InChI=1S/C10H12N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-13H,5-6H2 C17203 N-HYDROXYL-TRYPTAMINE cpd17395 MNXM8729 Indole-3-acetaldoxime N-oxide IAOx N-oxide C10H10N2O2 null ModelSEED 0 1 0 null 0 null null null null null O=N(=O)CCc1c[nH]c2c1cccc2 LZEDEUNADWSJKX-UHFFFAOYSA-N 136445;80960 InChI=1S/C10H10N2O2/c13-12(14)6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2,(H,13,14) C17204 CPD-12386 cpd17396 MNXM3764 (R)-2-O-Sulfolactate (R)-2-O-Sulfolactate C3H6O6S null ModelSEED 0 1 0 null 0 null null null null null [O-]C(=O)[C@H](OS(=O)(=O)[O-])C CSRZVBCXQYEYKY-UWTATZPHSA-L 48290;58737 InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-2/t2-/m1/s1 C17205 CPD-11798 cpd17397 MNXM4866 Uracil 5-carbaldehyde 5-Formyluracil C5H4N2O3 null ModelSEED 0 1 0 null 0 null null null null null [n-]1cc(C=O)c(=O)nc1O OHAMXGZMZZWRCA-UHFFFAOYSA-N 80961 InChI=1S/C5H4N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1-2H,(H2,6,7,9,10) C17206 cpd17398 MNXM179310 1,4-beta-D-Mannooligosaccharide 1,4-beta-D-Mannooligosaccharide C6H12O6 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](O)[C@H]([C@H]([C@@H]1O)O)O WQZGKKKJIJFFOK-RWOPYEJCSA-N 80962 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1 C17207 cpd17399 MNXM4287 2-Deoxy-scyllo-inosose 2-Deoxyinosose C6H10O5 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1CC(=O)[C@H]([C@@H]([C@H]1O)O)O GZYCZKBRQBKGJW-FSZQNWAESA-N 64796 InChI=1S/C6H10O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4-7,9-11H,1H2/t2-,4+,5-,6-/m1/s1 C17209 CPD-14120 cpd17400 MNXM3441 2-(2'-Methylthio)ethylmalic acid 2-(2'-Methylthio)ethylmalate C7H10O5S null ModelSEED -2 1 0 null 0 null null null null null CSCCC(C(=O)[O-])(CC(=O)[O-])O FZNWJRXTACKOPU-UHFFFAOYSA-L 50261;58816 InChI=1S/C7H12O5S/c1-13-3-2-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2 C17210 2-2-METHYLTHIOETHYLMALIC-ACID cpd17401 MNXM2791 2-Oxo-5-methylthiopentanoic acid 2-Oxo-5-methylthiopentanoic acid C6H9O3S null ModelSEED -1 1 0 null 0 null null null null null CSCCCC(=O)C(=O)[O-] MPJMAJLPWRBNBU-UHFFFAOYSA-M 50260;58815 InChI=1S/C6H10O3S/c1-10-4-2-3-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/p-1 C17211 2-OXO-5-METHYLTHIOPENTANOIC-ACID cpd17402 MNXM5502 3-(2'-Methylthio)ethylmalic acid 3-(2'-Methylthio)ethylmalate C7H10O5S null ModelSEED -2 1 0 null 0 null null null null null [O-]C(=O)[CH]([CH](C(=O)[O-])O)CCSC UZRMQJKPFRLIDG-UHFFFAOYSA-L 133497;134533;80963 InChI=1S/C7H12O5S/c1-13-3-2-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2 C17212 3-2-METHYLTHIOETHYLMALIC-ACID cpd17403 MNXM5785 Homomethionine Homomethionine C6H13NO2S null ModelSEED 0 1 0 null 0 null null null null null CSCCC[CH](C(=O)[O-])[NH3+] SFSJZXMDTNDWIX-UHFFFAOYSA-N HMDB30406 50707;62936 InChI=1S/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9) C17213 cpd17404 MNXM3443 2-(3'-Methylthio)propylmalate 2-(3'-Methylthio)propylmalate C8H12O5S null ModelSEED -2 1 0 null 0 null null null null null CSCCCC(C(=O)[O-])(CC(=O)[O-])O WLOKFRZXOVZGIN-UHFFFAOYSA-L 50262;58817 InChI=1S/C8H14O5S/c1-14-4-2-3-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)/p-2 C17214 CPDQT-31 cpd17405 MNXM5503 3-(3'-Methylthio)propylmalate 3-(3'-Methylthio)propylmalate C8H12O5S null ModelSEED -2 1 0 null 0 null null null null null [O-]C(=O)[CH]([CH](C(=O)[O-])O)CCCSC SQXVIIOPMYSNCP-UHFFFAOYSA-L 133501;134537;80964 InChI=1S/C8H14O5S/c1-14-4-2-3-5(7(10)11)6(9)8(12)13/h5-6,9H,2-4H2,1H3,(H,10,11)(H,12,13)/p-2 C17215 CPDQT-36 cpd17406 MNXM3819 2-Oxo-6-methylthiohexanoic acid 2-Oxo-6-methylthiohexanoic acid C7H11O3S null ModelSEED -1 1 0 null 0 null null null null null CSCCCCC(=O)C(=O)[O-] GRUGZHAOXOPASC-UHFFFAOYSA-M 80965 InChI=1S/C7H12O3S/c1-11-5-3-2-4-6(8)7(9)10/h2-5H2,1H3,(H,9,10)/p-1 C17216 CPDQT-27 cpd17407 MNXM163355 Dihomomethionine Dihomomethionine C7H15NO2S null ModelSEED 0 1 0 null 0 null null null null null CSCCCC[CH](C(=O)[O-])[NH3+] FBWIRBFZWNIGJC-UHFFFAOYSA-N 50710;58832 InChI=1S/C7H15NO2S/c1-11-5-3-2-4-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10) C17217 cpd17408 MNXM5447 2-(4'-Methylthio)butylmalic acid 2-(4'-Methylthio)butylmalate C9H14O5S null ModelSEED -2 1 0 null 0 null null null null null CSCCCCC(C(=O)[O-])(CC(=O)[O-])O MHYITDUVXNMMNZ-UHFFFAOYSA-L 80966 InChI=1S/C9H16O5S/c1-15-5-3-2-4-9(14,8(12)13)6-7(10)11/h14H,2-6H2,1H3,(H,10,11)(H,12,13)/p-2 C17218 CPDQT-32 cpd17409 MNXM5505 3-(4'-Methylthio)butylmalic acid 3-(4'-Methylthio)butylmalate C9H14O5S null ModelSEED -2 1 0 null 0 null null null null null CSCCCC[CH]([CH](C(=O)[O-])O)C(=O)[O-] ZIZLDVKLMYVMNX-UHFFFAOYSA-L 80967 InChI=1S/C9H16O5S/c1-15-5-3-2-4-6(8(11)12)7(10)9(13)14/h6-7,10H,2-5H2,1H3,(H,11,12)(H,13,14)/p-2 C17219 CPDQT-37 cpd17410 MNXM3820 2-Oxo-7-methylthioheptanoic acid 2-Oxo-7-methylthioheptanoic acid C8H13O3S null ModelSEED -1 1 0 null 0 null null null null null CSCCCCCC(=O)C(=O)[O-] TWAIOPPFLZEXCO-UHFFFAOYSA-M 80968 InChI=1S/C8H14O3S/c1-12-6-4-2-3-5-7(9)8(10)11/h2-6H2,1H3,(H,10,11)/p-1 C17220 CPDQT-28 cpd17411 MNXM163594 Trihomomethionine Trihomomethionine C8H17NO2S null ModelSEED 0 1 0 null 0 null null null null null CSCCCCC[CH](C(=O)[O-])[NH3+] UKDJCWUSWYBRDM-UHFFFAOYSA-N 50711;58833 InChI=1S/C8H17NO2S/c1-12-6-4-2-3-5-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11) C17221 cpd17412 MNXM5448 2-(5'-Methylthio)pentylmalate 2-(5'-Methylthio)pentylmalate C10H16O5S null ModelSEED -2 1 0 null 0 null null null null null CSCCCCCC(C(=O)[O-])(CC(=O)[O-])O OKIIWFXZWJTTLY-UHFFFAOYSA-L 80969 InChI=1S/C10H18O5S/c1-16-6-4-2-3-5-10(15,9(13)14)7-8(11)12/h15H,2-7H2,1H3,(H,11,12)(H,13,14)/p-2 C17222 CPDQT-33 cpd17413 MNXM5506 3-(5'-Methylthio)pentylmalate 3-(5'-Methylthio)pentylmalate C10H16O5S null ModelSEED -2 1 0 null 0 null null null null null CSCCCCC[CH]([CH](C(=O)[O-])O)C(=O)[O-] YBISUHXEJDGADQ-UHFFFAOYSA-L 80970 InChI=1S/C10H18O5S/c1-16-6-4-2-3-5-7(9(12)13)8(11)10(14)15/h7-8,11H,2-6H2,1H3,(H,12,13)(H,14,15)/p-2 C17223 CPDQT-38 cpd17414 MNXM3821 2-Oxo-8-methylthiooctanoic acid 8-Methylthio-2-octanoic acid C9H15O3S null ModelSEED -1 1 0 null 0 null null null null null CSCCCCCCC(=O)C(=O)[O-] QDZNKMGEHAHOTA-UHFFFAOYSA-M 80971 InChI=1S/C9H16O3S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h2-7H2,1H3,(H,11,12)/p-1 C17224 CPDQT-29 cpd17415 MNXM163587 Tetrahomomethionine Tetrahomomethionine C9H19NO2S null ModelSEED 0 1 0 null 0 null null null null null CSCCCCCC[CH](C(=O)[O-])[NH3+] NBXNZQFZGOQQPE-UHFFFAOYSA-N 50712;58834 InChI=1S/C9H19NO2S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h8H,2-7,10H2,1H3,(H,11,12) C17225 cpd17416 MNXM5449 2-(6'-Methylthio)hexylmalic acid 2-(6'-Methylthio)hexylmalate C11H18O5S null ModelSEED -2 1 0 null 0 null null null null null CSCCCCCCC(C(=O)[O-])(CC(=O)[O-])O FEKMFSGDBKSRNR-UHFFFAOYSA-L 80972 InChI=1S/C11H20O5S/c1-17-7-5-3-2-4-6-11(16,10(14)15)8-9(12)13/h16H,2-8H2,1H3,(H,12,13)(H,14,15)/p-2 C17226 CPDQT-34 cpd17417 MNXM5507 3-(6'-Methylthio)hexylmalic acid 3-(6'-Methylthio)hexylmalate C11H18O5S null ModelSEED -2 1 0 null 0 null null null null null CSCCCCCC[CH]([CH](C(=O)[O-])O)C(=O)[O-] LQQZHLHCFSCJCU-UHFFFAOYSA-L 80973 InChI=1S/C11H20O5S/c1-17-7-5-3-2-4-6-8(10(13)14)9(12)11(15)16/h8-9,12H,2-7H2,1H3,(H,13,14)(H,15,16)/p-2 C17227 CPDQT-39 cpd17418 MNXM3822 2-Oxo-9-methylthiononanoic acid 9-Methylthio-2-nonanoic acid C10H17O3S null ModelSEED -1 1 0 null 0 null null null null null CSCCCCCCCC(=O)C(=O)[O-] MJGXIOUQXYXGLP-UHFFFAOYSA-M 80974 InChI=1S/C10H18O3S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h2-8H2,1H3,(H,12,13)/p-1 C17228 CPDQT-30 cpd17419 MNXM163550 Pentahomomethionine Pentahomomethionine C10H21NO2S null ModelSEED 0 1 0 null 0 null null null null null CSCCCCCCC[CH](C(=O)[O-])[NH3+] GYYOKOIBHIWNHE-UHFFFAOYSA-N 50713;58835 InChI=1S/C10H21NO2S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13) C17229 cpd17420 MNXM5450 2-(7'-Methylthio)heptylmalate 2-(7'-Methylthio)heptylmalate C12H20O5S null ModelSEED -2 1 0 null 0 null null null null null CSCCCCCCCC(C(=O)[O-])(CC(=O)[O-])O PWAKELUEEHWVFQ-UHFFFAOYSA-L 80975 InChI=1S/C12H22O5S/c1-18-8-6-4-2-3-5-7-12(17,11(15)16)9-10(13)14/h17H,2-9H2,1H3,(H,13,14)(H,15,16)/p-2 C17230 CPDQT-35 cpd17421 MNXM5508 3-(7'-Methylthio)heptylmalate 3-(7'-Methylthio)heptylmalate C12H20O5S null ModelSEED -2 1 0 null 0 null null null null null CSCCCCCCC[CH]([CH](C(=O)[O-])O)C(=O)[O-] SXLJFGXGVBWOOB-UHFFFAOYSA-L 80976 InChI=1S/C12H22O5S/c1-18-8-6-4-2-3-5-7-9(11(14)15)10(13)12(16)17/h9-10,13H,2-8H2,1H3,(H,14,15)(H,16,17)/p-2 C17231 CPDQT-40 cpd17422 MNXM5486 2-Oxo-10-methylthiodecanoic acid 10-Methylthio-2-decanoic acid C11H20O3S null ModelSEED 0 1 0 null 0 null null null null null CSCCCCCCCCC(=O)C(=O)[O-] IEZWLIJBCDCGEU-UHFFFAOYSA-M 80977 InChI=1S/C11H20O3S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h2-9H2,1H3,(H,13,14)/p-1 C17232 CPDQT-41 cpd17423 MNXM163408 Hexahomomethionine Hexahomomethionine C11H23NO2S null ModelSEED 0 1 0 null 0 null null null null null CSCCCCCCCC[CH](C(=O)[O-])[NH3+] XVGBKWQWYRNGDG-UHFFFAOYSA-N 50714;58836 InChI=1S/C11H23NO2S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14) C17233 cpd17424 MNXM1454 2-Aminobut-2-enoate 2-Aminobut-2-enoate C4H7NO2 null ModelSEED 0 1 0 null 0 null null null null null [O-]C(=O)/C(=C/C)/[NH2+] PAWSVPVNIXFKOS-IHWYPQMZSA-N 18820;48305;48306;76544;58739;58740 InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2- C17234 CPD-15056 cpd17425 MNXM7479 L-Homophenylalanine L-Homophenylalanine C10H13NO2 null ModelSEED 0 1 0 null 0 null null null null null [NH3+][C@H](C(=O)[O-])CCc1ccccc1 JTTHKOPSMAVJFE-VIFPVBQESA-N 43103 InChI=1S/C10H13NO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1 C17235 CPD-15322 cpd17426 MNXM10121 3-Phenylpropionaldoxim 3-Phenylpropionaldoxim C9H11NO null ModelSEED 0 1 0 null 0 null null null null null O/N=C/CCc1ccccc1 WSTRHGOVAOUOJW-CSKARUKUSA-N InChI=1S/C9H11NO/c11-10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8,11H,4,7H2/b10-8+ C17236 CPD-12328 cpd17427 MNXM5924 S-(Phenylacetothiohydroximoyl)-L-cysteine S-(Phenylacetothiohydroximoyl)-L-cysteine C11H14N2O3S null ModelSEED 0 1 0 null 0 null null null null null [NH3+][C@H](C(=O)[O-])CS/C(=N\O)/Cc1ccccc1 DPHQZNQYOOCWSR-FWSONLODSA-N 80979 InChI=1S/C11H14N2O3S/c12-9(11(14)15)7-17-10(13-16)6-8-4-2-1-3-5-8/h1-5,9,16H,6-7,12H2,(H,14,15)/b13-10-/t9-/m0/s1 C17237 CPD-7545 cpd17428 MNXM7750 S-(Hydroxyphenylacetothiohydroximoyl)-L-cysteine S-(Hydroxyphenylacetothiohydroximoyl)-L-cysteine C11H14N2O4S null ModelSEED 0 1 0 null 0 null null null null null [NH3+][C@H](C(=O)[O-])CS/C(=N\O)/Cc1ccc(cc1)O ACNQSIOMZUBKCK-FWSONLODSA-N 80980 InChI=1S/C11H14N2O4S/c12-9(11(15)16)6-18-10(13-17)5-7-1-3-8(14)4-2-7/h1-4,9,14,17H,5-6,12H2,(H,15,16)/b13-10-/t9-/m0/s1 C17238 cpd17429 MNXM7617 p-Hydroxyphenylacetothiohydroximate p-Hydroxyphenylacetothiohydroximate C8H9NO2S null ModelSEED 0 1 0 null 0 null null null null null ONC(=S)Cc1ccc(cc1)O LPISVKQODWVLPO-UHFFFAOYSA-M 80981 InChI=1S/C8H9NO2S/c10-7-3-1-6(2-4-7)5-8(12)9-11/h1-4,10-11H,5H2,(H,9,12)/p-1 C17239 cpd17430 MNXM7616 Desulfo-p-hydroxybenzylglucosinolate p-Hydroxybenzyldesulphoglucosinolate C14H19NO7S null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](S/C(=N\O)/Cc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O SOUNOQPUSGGIJJ-RFEZBLSLSA-N 80982 InChI=1S/C14H19NO7S/c16-6-9-11(18)12(19)13(20)14(22-9)23-10(15-21)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-21H,5-6H2/b15-10-/t9-,11-,12+,13-,14+/m1/s1 C17240 cpd17431 MNXM722851 4-Methylthiobutanaldoxime 4-Methylthiobutanaldoxime C5H11NOS null ModelSEED 0 1 0 null 0 null null null null null CSCCC/C=N/O DNYWTMVKWUGHCB-GQCTYLIASA-N InChI=1S/C5H11NOS/c1-8-5-3-2-4-6-7/h4,7H,2-3,5H2,1H3/b6-4+ C17241 3-METHYLTHIOPROPANALDOXIME cpd17432 MNXM5923 S-(4-Methylthiobutylthiohydroximoyl)-L-cysteine S-(4-Methylthiobutylthiohydroximoyl)-L-cysteine C8H16N2O3S2 null ModelSEED 0 1 0 null 0 null null null null null CSCCC/C(=N/O)/SC[C@@H](C(=O)[O-])[NH3+] RHJXZAWQBJGJJP-FQUWQITNSA-N 80983 InChI=1S/C8H16N2O3S2/c1-14-4-2-3-7(10-13)15-5-6(9)8(11)12/h6,13H,2-5,9H2,1H3,(H,11,12)/b10-7-/t6-/m0/s1 C17242 CPD-7546 cpd17433 MNXM5004 4-Methylthiobutylthiohydroximate 4-Methylthiobutylthiohydroximate C5H10NOS2 null ModelSEED -1 1 0 null 0 null null null null null CSCCCC(=S)NO LQVOUPXXRIMQIM-UHFFFAOYSA-M 80984 InChI=1S/C5H11NOS2/c1-9-4-2-3-5(8)6-7/h7H,2-4H2,1H3,(H,6,8)/p-1 C17243 3-METHYLTHIOPROPYLHYDROXAMIC-ACID cpd17434 MNXM10067 3-Methylthiopropyl-desulfoglucosinolate 3-Methylthiopropyl-desulfoglucosinolate C11H21NO6S2 null ModelSEED 0 1 0 null 0 null null null null null CSCCC/C(=N/O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OYTRJEKRRFSKHF-IIPHORNXSA-N 80985 InChI=1S/C11H21NO6S2/c1-19-4-2-3-7(12-17)20-11-10(16)9(15)8(14)6(5-13)18-11/h6,8-11,13-17H,2-5H2,1H3/b12-7-/t6-,8-,9+,10-,11+/m1/s1 C17244 3-METHYLTHIOPROPYL-DESULFO-GLUCOSINOLATE cpd17435 MNXM3510 5-Methylthiopentanaldoxime 5-Methylthiopentanaldoxime C6H13NOS null ModelSEED 0 1 0 null 0 null null null null null CSCCCC/C=N/O KNFFJJFEYQLINT-FNORWQNLSA-N 134682 InChI=1S/C6H13NOS/c1-9-6-4-2-3-5-7-8/h5,8H,2-4,6H2,1H3/b7-5+ C17245 CPDQT-341 cpd17436 MNXM3517 6-Methylthiohexanaldoxime 6-Methylthiohexanaldoxime C7H15NOS null ModelSEED 0 1 0 null 0 null null null null null CSCCCCC/C=N/O OKKDZUZMZMLOGY-SOFGYWHQSA-N 134681 InChI=1S/C7H15NOS/c1-10-7-5-3-2-4-6-8-9/h6,9H,2-5,7H2,1H3/b8-6+ C17246 CPDQT-343 cpd17437 MNXM6901 4-Methylthiobutyl-desulfoglucosinolate 4-Methylthiobutyl-desulfoglucosinolate C12H23NO6S2 null ModelSEED 0 1 0 null 0 null null null null null CSCCCC/C(=N/O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O WILLOUKDISBKTQ-AHMUMSBHSA-N 80986 InChI=1S/C12H23NO6S2/c1-20-5-3-2-4-8(13-18)21-12-11(17)10(16)9(15)7(6-14)19-12/h7,9-12,14-18H,2-6H2,1H3/b13-8-/t7-,9-,10+,11-,12+/m1/s1 C17248 CPDQT-416 cpd17438 MNXM3520 7-Methylthioheptanaldoxime 7-Methylthioheptanaldoxime C8H17NOS null ModelSEED 0 1 0 null 0 null null null null null CSCCCCCC/C=N/O LLTRNSKZFVUNLQ-VQHVLOKHSA-N 134683 InChI=1S/C8H17NOS/c1-11-8-6-4-2-3-5-7-9-10/h7,10H,2-6,8H2,1H3/b9-7+ C17249 CPDQT-405 cpd17439 MNXM525936 Glucolesquerellin Glucolesquerellin C14H26NO9S3 null ModelSEED -1 1 0 null 0 null null null null null CSCCCCCC/C(=N/OS(=O)(=O)[O-])/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O ZAKICGFSIJSCSF-LPUQOGTASA-M 80987 InChI=1S/C14H27NO9S3/c1-25-7-5-3-2-4-6-10(15-24-27(20,21)22)26-14-13(19)12(18)11(17)9(8-16)23-14/h9,11-14,16-19H,2-8H2,1H3,(H,20,21,22)/p-1/t9-,11-,12+,13-,14+/m1/s1 C17250 cpd17440 MNXM3521 8-Methylthiooctanaldoxime 8-Methylthiooctanaldoxime C9H19NOS null ModelSEED 0 1 0 null 0 null null null null null CSCCCCCCC/C=N/O XKNUDVRSFJJTNT-CSKARUKUSA-N 134684 InChI=1S/C9H19NOS/c1-12-9-7-5-3-2-4-6-8-10-11/h8,11H,2-7,9H2,1H3/b10-8+ C17251 CPDQT-350 cpd17441 MNXM10426 7-Methylthioheptyl glucosinolate 7-Methylthioheptyl glucosinolate C15H28NO9S3 null ModelSEED -1 1 0 null 0 null null null null null CSCCCCCCC/C(=N/OS(=O)(=O)[O-])/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O SJHVRBSHKTUXLG-LFHLZQBKSA-M 80988 InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/p-1/t10-,12-,13+,14-,15+/m1/s1 C17252 CPDQT-296 cpd17442 MNXM3523 9-Methylthiononanaldoxime 9-Methylthiononanaldoxime C10H21NOS null ModelSEED 0 1 0 null 0 null null null null null CSCCCCCCCC/C=N/O AOYJXBVIPWAMOG-PKNBQFBNSA-N 134685 InChI=1S/C10H21NOS/c1-13-10-8-6-4-2-3-5-7-9-11-12/h9,12H,2-8,10H2,1H3/b11-9+ C17253 CPDQT-262 cpd17443 MNXM10453 8-Methylthiooctyl glucosinolate 8-Methylthiooctyl glucosinolate C16H30NO9S3 null ModelSEED -1 1 0 null 0 null null null null null CSCCCCCCCC/C(=N/OS(=O)(=O)[O-])/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O CWOJBEDMJKZKAB-JZYAIQKZSA-M 80989 InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/p-1/t11-,13-,14+,15-,16+/m1/s1 C17254 CPDQT-300 cpd17444 MNXM8119 3-Methylbutyraldehyde oxime 3-Methylbutyraldehyde oxime C5H11NO null ModelSEED 0 1 0 null 0 null null null null null CC(C/C=N/O)C JAUPRNSQRRCCRR-GQCTYLIASA-N 80990 InChI=1S/C5H11NO/c1-5(2)3-4-6-7/h4-5,7H,3H2,1-2H3/b6-4+ C17255 cpd17445 MNXM57839 2-Methylpropyl glucosinolate Isobutyl glucosinolate C11H21NO9S2 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)[O-])/CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O SKLKAEFXBVWMJP-IIPHORNXSA-M HMDB38421 36447;79338 InChI=1S/C11H21NO9S2/c1-5(2)3-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(4-13)20-11/h5-6,8-11,13-16H,3-4H2,1-2H3,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1 C17256 cpd17446 MNXM35279 2-Methylbutyl glucosinolate 2-Methylbutyl glucosinolate C12H23NO9S2 null ModelSEED 0 1 0 null 0 null null null null null CC[CH](C/C(=N/OS(=O)(=O)[O-])/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C SPOQDEMWLUGCEW-VCAXDSDXSA-M 36449;79335 InChI=1S/C12H23NO9S2/c1-3-6(2)4-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(5-14)21-12/h6-7,9-12,14-17H,3-5H2,1-2H3,(H,18,19,20)/p-1/b13-8-/t6?,7-,9-,10+,11-,12+/m1/s1 C17257 cpd17447 MNXM153109 Calcium sulfate hemihydrate Calcium sulfate hemihydrate H2Ca2O9S2 null ModelSEED 0 1 0 null 0 null null null null null [O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].O.[Ca].[Ca] ZOMBKNNSYQHRCA-UHFFFAOYSA-J 32584 InChI=1S/2Ca.2H2O4S.H2O/c;;2*1-5(2,3)4;/h;;2*(H2,1,2,3,4);1H2/q2*+2;;;/p-4 C17258 cpd17448 MNXM7280 desulfo-Glucosinolate Desulfoglucosinolate C7H12NO6RS null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](S/C(=N\O)/*)[C@@H]([C@H]([C@@H]1O)O)O 136442;80991 C17259 cpd17449 MNXM11695 Glucosinolate Glucosinolate C7H12NO9RS2 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)[O-])/*)[C@@H]([C@H]([C@@H]1O)O)O 24279;79316 C17260 Glucosinolates cpd17450 MNXM7803 Thiohydroximic acid Thiohydroximate CH2NORS null ModelSEED 0 1 0 null 0 null null null null null *C(=S)NO 80992;136233 C17261 cpd17451 MNXM7753 S-Alkyl-thiohydroximate S-Alkyl-thiohydroximate C4H7N2O3RS null ModelSEED 0 1 0 null 0 null null null null null [O-]C(=O)[C@@H]([NH3+])CS/C(=N\O)/* 80993 C17262 cpd17452 MNXM6690 2-Alkylmalic acid 2-Alkylmalic acid C4H5O5R null ModelSEED 0 1 0 null 0 null null null null null [O-]C(=O)CC(C(=O)[O-])(O)* 80994 C17263 cpd17453 MNXM6785 3-Alkylmalic acid 3-Alkylmalic acid C4H5O5R null ModelSEED 0 1 0 null 0 null null null null null [O-]C(=O)[CH]([CH](C(=O)[O-])*)O 80995 C17264 cpd17454 MNXM4471 Aliphatic oxo acid Aliphatic oxo acid C3H3O3R null ModelSEED 0 1 0 null 0 null null null null null [O-]C(=O)C(=O)C* 80996 C17265 cpd17455 MNXM7436 Homoamino acid Homoamino acid C3H6NO2R null ModelSEED 0 1 0 null 0 null null null null null [O-]C(=O)[CH]([NH3+])C* 80997 C17266 cpd17456 MNXM2032 S-Sulfanylglutathione S-Sulfanylglutathione C10H17N3O6S2 null ModelSEED 0 1 0 null 0 null null null null null SSC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] QBOLVLBSUGJHGB-WDSKDSINSA-M 52857;58905 InChI=1S/C10H17N3O6S2/c11-5(10(18)19)1-2-7(14)13-6(4-21-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1 C17267 CPD-11281 cpd17457 MNXM4241 Pyruvophenone Pyruvophenone C9H8O2 null ModelSEED 0 1 0 null 0 null null null null null O=C(c1ccccc1)C(=O)C BVQVLAIMHVDZEL-UHFFFAOYSA-N HMDB35243 63552 InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3 C17268 CPD-9949 cpd17458 MNXM525935 Glucohirsutin Glucohirsutin C16H31NO10S3 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)[O-])/CCCCCCCCS(=O)C)[C@@H]([C@H]([C@@H]1O)O)O GPMDJOOLATZDQL-OTNWBXTQSA-M 80998 InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/p-1/b17-12-/t11-,13-,14+,15-,16+,29?/m1/s1 C17271 cpd17459 MNXM55115 Glucoarabin Glucoarabin C17H33NO10S3 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)[O-])/CCCCCCCCCS(=O)C)[C@@H]([C@H]([C@@H]1O)O)O UZAVCHRZWLGWMH-FMDIWTLESA-M 80999 InChI=1S/C17H33NO10S3/c1-30(23)10-8-6-4-2-3-5-7-9-13(18-28-31(24,25)26)29-17-16(22)15(21)14(20)12(11-19)27-17/h12,14-17,19-22H,2-11H2,1H3,(H,24,25,26)/p-1/b18-13-/t12-,14-,15+,16-,17+,30?/m1/s1 C17272 cpd17460 MNXM55116 Glucoaubrietin Glucoaubrietin C15H21NO10S2 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)[O-])/Cc2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O OYRNEHKPHKBUCL-LFHLZQBKSA-M 81000 InChI=1S/C15H21NO10S2/c1-24-9-4-2-8(3-5-9)6-11(16-26-28(21,22)23)27-15-14(20)13(19)12(18)10(7-17)25-15/h2-5,10,12-15,17-20H,6-7H2,1H3,(H,21,22,23)/p-1/t10-,12-,13+,14-,15+/m1/s1 C17273 cpd17461 MNXM55117 Glucobarbarin Glucobarbarin C15H21NO10S2 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)[O-])/C[CH](c2ccccc2)O)[C@@H]([C@H]([C@@H]1O)O)O GAPDDBFHNYHZIS-LNUNAXHXSA-M 81001 InChI=1S/C15H21NO10S2/c17-7-10-12(19)13(20)14(21)15(25-10)27-11(16-26-28(22,23)24)6-9(18)8-4-2-1-3-5-8/h1-5,9-10,12-15,17-21H,6-7H2,(H,22,23,24)/p-1/t9?,10-,12-,13+,14-,15+/m1/s1 C17274 cpd17462 MNXM55185 Glucosisymbrin Glucosisymbrin C10H19NO10S2 null ModelSEED 0 1 0 null 0 null null null null null OC[CH](/C(=N/OS(=O)(=O)[O-])/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C WMJAKSMGNADDKY-QTCACZPWSA-M 81002 InChI=1S/C10H19NO10S2/c1-4(2-12)9(11-21-23(17,18)19)22-10-8(16)7(15)6(14)5(3-13)20-10/h4-8,10,12-16H,2-3H2,1H3,(H,17,18,19)/p-1/t4?,5-,6-,7+,8-,10+/m1/s1 C17275 cpd17463 MNXM3730 (+)-Valencene (+)-Valencene C15H24 null ModelSEED 0 1 0 null 0 null null null null null CC(=C)[C@@H]1CCC2=CCC[C@H]([C@@]2(C1)C)C QEBNYNLSCGVZOH-NFAWXSAZSA-N 61700 InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1 C17277 CPD-7989 cpd17464 MNXM40492 AL-294 AL-294 C21H25ClO3 null ModelSEED 0 1 0 null 0 null null null null null CCOC(=O)[CH](Cc1ccc(cc1)OCC(c1ccccc1)(C)C)Cl KIZXRDIROMPMKU-UHFFFAOYSA-N 81003 InChI=1S/C21H25ClO3/c1-4-24-20(23)19(22)14-16-10-12-18(13-11-16)25-15-21(2,3)17-8-6-5-7-9-17/h5-13,19H,4,14-15H2,1-3H3 C17302 cpd17465 MNXM40493 AL-321 AL-321 C20H21NO3S null ModelSEED 0 1 0 null 0 null null null null null CC(c1ccccc1)(COc1ccc(cc1)C[CH]1SC(=O)[N-]C1=O)C FZKKPKRWTSYXLF-UHFFFAOYSA-M 81004 InChI=1S/C20H21NO3S/c1-20(2,15-6-4-3-5-7-15)13-24-16-10-8-14(9-11-16)12-17-18(22)21-19(23)25-17/h3-11,17H,12-13H2,1-2H3,(H,21,22,23)/p-1 C17303 cpd17466 MNXM46765 Cilazaprilat Cilazaprilat C20H27N3O5 null ModelSEED 0 1 0 null 0 null null null null null [O-]C(=O)[C@@H]([NH2+][C@H]1CCCN2N(C1=O)[C@@H](CCC2)C(=O)[O-])CCc1ccccc1 UVAUYSRYXACKSC-ULQDDVLXSA-M 81005 InChI=1S/C20H27N3O5/c24-18-15(8-4-12-22-13-5-9-17(20(27)28)23(18)22)21-16(19(25)26)11-10-14-6-2-1-3-7-14/h1-3,6-7,15-17,21H,4-5,8-13H2,(H,25,26)(H,27,28)/p-1/t15-,16-,17-/m0/s1 C17309 cpd17467 MNXM7844 tRNA containing 2-thiouridine tRNA containing s2U C19H29N2O20P3R2S null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1[C@H](OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)*)[O-])[C@H](O[C@H]1n1ccc(nc1=S)O)COP(=O)(O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)*)[O-] 81006 C17322 cpd17468 MNXM7846 tRNA containing cnm5s2U tRNA containing cnm5s2U C22H34N3O22P3R2S null ModelSEED 0 1 0 null 0 null null null null null [O-]C(=O)C[NH2+]Cc1cn(c(=S)[nH]c1=O)[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])COP(=O)(O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)*)[O-] 81007 C17323 tRNA-containing-5-CarbMeAminome-2-ThioU cpd17469 MNXM7843 tRNA adenine tRNA adenine C20H30N5O19P3R2 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1[C@H](OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)*)[O-])[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)*)[O-] 81008 C17324 tRNA-Adenines cpd17470 MNXM9189 tRNA cytosine tRNA cytosine C19H30N3O20P3R2 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1[C@H](OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)*)[O-])[C@H](O[C@H]1n1ccc(nc1=O)N)COP(=O)(O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)*)[O-] 81009 C17325 cpd17471 MNXM162669 CDP-4-dehydro-3,6-dideoxy-D-glucose epimer CDP-4-dehydro-3,6-dideoxy-D-glucose epimer C15H23N3O14P2 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2O[C@@H](C)C(=O)C[C@H]2O)[O-])[O-])O[C@H]([C@@H]1O)n1ccc(nc1=O)N DATWFRMXXZBEPM-SGLIKCFUSA-L 81010 InChI=1S/C15H23N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6,8-9,11-14,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-2/t6-,8+,9+,11+,12+,13+,14+/m0/s1 C17326 CPD-9756 cpd17472 MNXM6204 CDP-ascarylose CDP-ascarylose C15H25N3O14P2 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2O[C@@H](C)[C@@H](C[C@H]2O)O)[O-])[O-])O[C@H]([C@@H]1O)n1ccc(nc1=O)N JHEDABDMLBOYRG-FQTMVLHBSA-L 81011 InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-2/t6-,7+,8+,9+,11+,12+,13+,14+/m0/s1 C17327 CPD-9701 cpd17473 MNXM6464 UDP-4-keto-rhamnose UDP-4-keto-rhamnose C15H22N2O16P2 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2O[C@@H](C)C(=O)[C@H]([C@H]2O)O)[O-])[O-])O[CH]([C@@H]1O)n1ccc(=O)[nH]c1=O DDWGQQADOIMFOI-QSIMHORSSA-L 81012 InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-2/t5-,6+,9+,10+,11+,12+,13?,14+/m0/s1 C17328 cpd17474 MNXM10437 7alpha,24-Dihydroxy-4-cholesten-3-one 7alpha,24-Dihydroxy-4-cholesten-3-one C27H44O3 null ModelSEED 0 1 0 null 0 null null null null null CC([CH](CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)CC2=CC(=O)CC[C@]12C)C)O)C LFFHZNXDGBQZCO-XGEBBOSUSA-N HMDB12457;HMDB62401 48701 InChI=1S/C27H44O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h14,16-17,20-25,29-30H,6-13,15H2,1-5H3/t17-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1 C17331 cpd17475 MNXM10438 7alpha,25-Dihydroxy-4-cholesten-3-one 7alpha,25-Dihydroxy-4-cholesten-3-one C27H44O3 null ModelSEED 0 1 0 null 0 null null null null null O=C1CC[C@]2(C(=C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(O)(C)C)C)C)O)C POUKDTOWHPHYQU-HENOKILYSA-N HMDB60425 81013 InChI=1S/C27H44O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h15,17,20-24,29-30H,6-14,16H2,1-5H3/t17-,20-,21+,22+,23-,24+,26+,27-/m1/s1 C17332 cpd17476 MNXM100990 3beta-Hydroxy-5-cholestenoate 3beta-Hydroxy-5-cholestenoate C27H44O3 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC[CH](C(=O)[O-])C)C)C)C1)C WVXOMPRLWLXFAP-DDMWTQRYSA-M HMDB12453 71567;71616;81014;84146 InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/p-1/t17-,18+,20+,21+,22-,23+,24+,26+,27-/m1/s1 C17333 CPD-19072 cpd17477 MNXM6853 3beta,7alpha-Dihydroxy-5-cholesten-26-oic acid 3beta,7alpha-Dihydroxy-5-cholestenoate C27H44O4 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1CC[C@]2(C(=C[C@H]([C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC[CH](C(=O)[O-])C)C)C)O)C1)C GYJSAWZGYQXRBS-GRJZKGIBSA-M HMDB12454;HMDB62211 81015 InChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h15-17,19-24,28-29H,5-14H2,1-4H3,(H,30,31)/p-1/t16-,17?,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1 C17335 CE3038 cpd17478 MNXM6137 7alpha,26-Dihydroxy-4-cholesten-3-one 7alpha,26-Dihydroxy-4-cholesten-3-one C27H44O3 null ModelSEED 0 1 0 null 0 null null null null null OC[CH](CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)CC2=CC(=O)CC[C@]12C)C)C KVJVJJWIEXCECB-GWUAJDSISA-N HMDB12459 193835 48825 InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h14,17-18,21-25,28,30H,5-13,15-16H2,1-4H3/t17?,18-,21-,22+,23+,24-,25+,26+,27-/m1/s1 C17336 cpd17479 MNXM6969 7alpha-Hydroxy-3-oxo-4-cholestenoate 7alpha-Hydroxy-3-oxo-4-cholestenoate C27H42O4 null ModelSEED 0 1 0 null 0 null null null null null O=C1CC[C@]2(C(=C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC[CH](C(=O)[O-])C)C)C)O)C SATGKQGFUDXGAX-MYWFJNCASA-M HMDB12458 133803;83036;81016 InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h14,16-17,20-24,29H,5-13,15H2,1-4H3,(H,30,31)/p-1/t16-,17?,20-,21+,22+,23-,24+,26+,27-/m1/s1 C17337 cpd17480 MNXM942 7alpha,12alpha-Dihydroxy-4-cholesten-3-one 4-Cholesten-7alpha,12alpha-diol-3-one C27H44O3 null ModelSEED 0 1 0 null 0 null null null null null null UQPYXHJTHPHOMM-NIBOIBLTSA-N 192195 28477;20797;2289 InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3/t17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C17339 CPD-7237 cpd17481 MNXM1201 (25S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA (25S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA C48H80N7O20P3S null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC[C@@H](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C)C)C)O)C MNYDLIUNNOCPHG-SEGQUPMDSA-J HMDB60307 192316 37643;77251;81017 InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C17343 CPD-10505 cpd17482 MNXM605 (25R)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA (25R)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA C48H80N7O19P3S null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C)C)C)O)C SBYLHTNKEWSLBA-NOMRFMDASA-J HMDB60304 48474;58752;81018 InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4/t26-,27-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 C17345 CPD-72 cpd17483 MNXM5367 (25S)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA (25S)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA C48H80N7O19P3S null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC[C@@H](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C)C)C)O)C SBYLHTNKEWSLBA-MTRSIWAXSA-J HMDB60306 193442 81019 InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4/t26-,27+,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40?,44-,47+,48-/m1/s1 C17346 CPD-10588 cpd17484 MNXM4740 Nocardicin B Nocardicin B C23H24N4O9 null ModelSEED 0 1 0 null 0 null null null null null [O-]/N=C(\c1ccc(cc1)OCC[C@H](C(=O)[O-])[NH3+])/C(=O)N[C@H]1CN(C1=O)[C@H](c1ccc(cc1)O)C(=O)[O-] CTNZOGJNVIFEBA-UPSUJEDGSA-L 17711;14662;25570;7604;58244;77658;81020 InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-2/b26-18-/t16-,17+,19-/m1/s1 C01941;C17350 CPD-19210;NOCARDICIN-A cpd17485 MNXM64823 Nocardicin C Nocardicin C C23H26N4O8 null ModelSEED 0 1 0 null 0 null null null null null [NH3+][C@H](c1ccc(cc1)OCC[C@H](C(=O)[O-])[NH3+])C(=O)N[C@H]1CN(C1=O)[C@H](c1ccc(cc1)O)C(=O)[O-] CWTCWGGPTVMMLT-FCGDIQPGSA-N 131948;81021 InChI=1S/C23H26N4O8/c24-16(22(31)32)9-10-35-15-7-3-12(4-8-15)18(25)20(29)26-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28H,9-11,24-25H2,(H,26,29)(H,31,32)(H,33,34)/t16-,17+,18-,19-/m1/s1 C17351 CPD-9415 cpd17486 MNXM58059 Isonocardicin C Isonocardicin C C23H26N4O8 null ModelSEED 0 1 0 null 0 null null null null null [NH3+][C@H](c1ccc(cc1)OCC[C@@H](C(=O)[O-])[NH3+])C(=O)N[C@H]1CN(C1=O)[C@H](c1ccc(cc1)O)C(=O)[O-] CWTCWGGPTVMMLT-INDMIFKZSA-N 131920;81022 InChI=1S/C23H26N4O8/c24-16(22(31)32)9-10-35-15-7-3-12(4-8-15)18(25)20(29)26-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28H,9-11,24-25H2,(H,26,29)(H,31,32)(H,33,34)/t16-,17-,18+,19+/m0/s1 C17352 CPD-9416 cpd17487 MNXM64825 Nocardicin D Nocardicin D C23H23N3O9 null ModelSEED 0 1 0 null 0 null null null null null Oc1ccc(cc1)[C@@H](N1C[C@@H](C1=O)NC(=O)C(=O)c1ccc(cc1)OCC[C@H](C(=O)[O-])[NH3+])C(=O)[O-] QJZHIGKJGFPGRN-FGTMMUONSA-M 81023 InChI=1S/C23H23N3O9/c24-16(22(31)32)9-10-35-15-7-3-13(4-8-15)19(28)20(29)25-17-11-26(21(17)30)18(23(33)34)12-1-5-14(27)6-2-12/h1-8,16-18,27H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-1/t16-,17+,18-/m1/s1 C17353 CPD-19211 cpd17488 MNXM4741 Nocardicin F Nocardicin F C19H17N3O7 null ModelSEED 0 1 0 null 0 null null null null null [O-]/N=C(/C(=O)N[C@H]1CN(C1=O)[C@H](c1ccc(cc1)O)C(=O)[O-])\c1ccc(cc1)O NMMOYDKOFASOBV-HKHZIIAMSA-L 29091;14663;25571;33012;58610;77885 InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/p-2/b21-15-/t14-,16+/m0/s1 C01739;C17354 CPD-9417;NOCARDICIN-E cpd17489 MNXM64827 Nocardicin G Nocardicin G C19H19N3O6 null ModelSEED 0 1 0 null 0 null null null null null Oc1ccc(cc1)[C@H](C(=O)N[C@H]1CN(C1=O)[C@H](c1ccc(cc1)O)C(=O)[O-])[NH3+] SAVAPYNOQXYBJS-ARFHVFGLSA-N 131919;81024 InChI=1S/C19H19N3O6/c20-15(10-1-5-12(23)6-2-10)17(25)21-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14-16,23-24H,9,20H2,(H,21,25)(H,27,28)/t14-,15+,16+/m0/s1 C17355 CPD-9418 cpd17490 MNXM35069 2-Formyloxymethylclavam 2-Formyloxymethylclavam C7H9NO4 null ModelSEED 0 1 0 null 0 null null null null null O=COC[C@@H]1O[C@@H]2N(C1)C(=O)C2 CFRVNACMJWVDID-VDTYLAMSSA-N 81025 InChI=1S/C7H9NO4/c9-4-11-3-5-2-8-6(10)1-7(8)12-5/h4-5,7H,1-3H2/t5-,7+/m1/s1 C17356 cpd17491 MNXM35177 2-Hydroxymethylclavam 2-Hydroxymethylclavam C6H9NO3 null ModelSEED 0 1 0 null 0 null null null null null OC[C@@H]1O[C@@H]2N(C1)C(=O)C2 CRVXTEJTLQIKDI-XINAWCOVSA-N 81026 InChI=1S/C6H9NO3/c8-3-4-2-7-5(9)1-6(7)10-4/h4,6,8H,1-3H2/t4-,6+/m1/s1 C17357 cpd17492 MNXM47173 Clavam-2-carboxylate Clavam-2-carboxylate C6H7NO4 null ModelSEED 0 1 0 null 0 null null null null null [O-]C(=O)[C@@H]1O[C@@H]2N(C1)C(=O)C2 NMPWOLAIBCYZEP-WUJLRWPWSA-M 81027 InChI=1S/C6H7NO4/c8-4-1-5-7(4)2-3(11-5)6(9)10/h3,5H,1-2H2,(H,9,10)/p-1/t3-,5+/m1/s1 C17358 cpd17493 MNXM39366 8-Hydroxyalanylclavam 8-Hydroxyalanylclavam C8H12N2O5 null ModelSEED 0 1 0 null 0 null null null null null [O-]C(=O)[C@H]([C@@H]([C@@H]1O[C@@H]2N(C1)C(=O)C2)O)[NH3+] QWBMUARUOXXBMI-RAZZTCBWSA-N 81028 InChI=1S/C8H12N2O5/c9-6(8(13)14)7(12)3-2-10-4(11)1-5(10)15-3/h3,5-7,12H,1-2,9H2,(H,13,14)/t3-,5+,6+,7-/m1/s1 C17359 cpd17494 MNXM40514 Alanylclavam Alanylclavam C8H12N2O4 null ModelSEED 0 1 0 null 0 null null null null null [O-]C(=O)[C@H](C[C@@H]1O[C@@H]2N(C1)C(=O)C2)[NH3+] KCAIYJDHLVYANU-VPLCAKHXSA-N 81029 InChI=1S/C8H12N2O4/c9-5(8(12)13)1-4-3-10-6(11)2-7(10)14-4/h4-5,7H,1-3,9H2,(H,12,13)/t4-,5-,7-/m0/s1 C17360 cpd17495 MNXM35162 2-Hydroxyethylclavam Hydroxyethylclavam C7H11NO3 null ModelSEED 0 1 0 null 0 null null null null null OCC[C@H]1CN2[C@@H](O1)CC2=O UEGDICIJUUEIOL-FSPLSTOPSA-N 81030 InChI=1S/C7H11NO3/c9-2-1-5-4-8-6(10)3-7(8)11-5/h5,7,9H,1-4H2/t5-,7-/m0/s1 C17361 cpd17496 MNXM47175 Clavamycin B Clavamycin B C13H22N4O8 null ModelSEED 0 1 0 null 0 null null null null null [O-]C(=O)[C@@H]([CH]([C@@H](C[NH3+])O)O)NC(=O)[C@H]([NH3+])[CH]([C@H]1CN2[C@@H](O1)CC2=O)O XBWUFTNBJKUSQL-JZRKSFJLSA-O 81031 InChI=1S/C13H22N4O8/c14-2-4(18)10(20)9(13(23)24)16-12(22)8(15)11(21)5-3-17-6(19)1-7(17)25-5/h4-5,7-11,18,20-21H,1-3,14-15H2,(H,16,22)(H,23,24)/p+1/t4-,5-,7+,8-,9-,10?,11?/m1/s1 C17362 cpd17497 MNXM47176 Clavamycin C Clavamycin C C13H22N4O8 null ModelSEED 0 1 0 null 0 null null null null null [NH3+]C[CH]([CH]([C@@H](C(=O)N[C@@H]([CH]([C@H]1CN2[C@@H](O1)CC2=O)O)C(=O)[O-])[NH3+])O)O ISKGECSIKHPJAO-PBZUXATNSA-O 81032 InChI=1S/C13H22N4O8/c14-2-4(18)10(20)8(15)12(22)16-9(13(23)24)11(21)5-3-17-6(19)1-7(17)25-5/h4-5,7-11,18,20-21H,1-3,14-15H2,(H,16,22)(H,23,24)/p+1/t4?,5-,7+,8+,9+,10?,11?/m1/s1 C17363 cpd17498 MNXM47177 Clavamycin D Clavamycin D C13H21N3O6 null ModelSEED 0 1 0 null 0 null null null null null [O-]C(=O)[C@H]([CH]([C@@H]1O[C@@H]2N(C1)C(=O)C2)O)NC(=O)[C@H](C(C)C)[NH3+] KGXPMPMWKPHJBD-BIWGYIBDSA-N 81033 InChI=1S/C13H21N3O6/c1-5(2)9(14)12(19)15-10(13(20)21)11(18)6-4-16-7(17)3-8(16)22-6/h5-6,8-11,18H,3-4,14H2,1-2H3,(H,15,19)(H,20,21)/t6-,8+,9+,10+,11?/m1/s1 C17364 cpd17499 MNXM47178 Clavamycin E Clavamycin E C11H17N3O6 null ModelSEED 0 1 0 null 0 null null null null null [O-]C(=O)[C@H]([CH]([C@H]1CN2[C@@H](O1)CC2=O)O)NC(=O)[C@@H]([NH3+])C HYVUCUGHACXFFU-NQIQCGANSA-N 81034 InChI=1S/C11H17N3O6/c1-4(12)10(17)13-8(11(18)19)9(16)5-3-14-6(15)2-7(14)20-5/h4-5,7-9,16H,2-3,12H2,1H3,(H,13,17)(H,18,19)/t4-,5+,7-,8-,9?/m0/s1 C17365 cpd17500 MNXM9430 (2S,5S)-trans-Carboxymethylproline (2S,5S)-trans-Carboxymethylproline C7H11NO4 null ModelSEED 0 1 0 null 0 null null null null null [O-]C(=O)C[C@@H]1CC[C@H]([NH2+]1)C(=O)[O-] LIZWYFXJOOUDNV-WHFBIAKZSA-M 45757;73962 InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1/t4-,5-/m0/s1 C17366 CPD-9369 cpd17501 MNXM7927 (3S,5S)-Carbapenam-3-carboxylate (3S,5S)-Carbapenam-3-carboxylate C7H9NO3 null ModelSEED 0 1 0 null 0 null null null null null [O-]C(=O)[C@@H]1CC[C@@H]2N1C(=O)C2 RJPDELAUUYAFTQ-WHFBIAKZSA-M 73939;73978 InChI=1S/C7H9NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h4-5H,1-3H2,(H,10,11)/p-1/t4-,5-/m0/s1 C17367 CPD-9371 cpd17502 MNXM65008 NS-5 NS-5 C11H16N2O3S null ModelSEED 0 1 0 null 0 null null null null null CC[C@H]1C(=O)N2[C@@H]1CC(=C2C(=O)[O-])SCC[NH3+] PSJNLRROOZKIHF-RNFRBKRXSA-N 81035 InChI=1S/C11H16N2O3S/c1-2-6-7-5-8(17-4-3-12)9(11(15)16)13(7)10(6)14/h6-7H,2-5,12H2,1H3,(H,15,16)/t6-,7-/m1/s1 C17368 cpd17503 MNXM64967 Northienamycin Northienamycin C10H14N2O4S null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1C(=O)N2[C@@H]1CC(=C2C(=O)[O-])SCC[NH3+] CORBMZCTOZNVHZ-PHDIDXHHSA-N 81036 InChI=1S/C10H14N2O4S/c11-1-2-17-7-3-6-5(4-13)9(14)12(6)8(7)10(15)16/h5-6,13H,1-4,11H2,(H,15,16)/t5-,6-/m1/s1 C17369 cpd17504 MNXM79590 PS-5 PS-5 C13H18N2O4S null ModelSEED 0 1 0 null 0 null null null null null CC[C@H]1C(=O)N2[C@@H]1CC(=C2C(=O)[O-])SCCNC(=O)C MHSNTZYKSLYGOM-RKDXNWHRSA-M 81037 InChI=1S/C13H18N2O4S/c1-3-8-9-6-10(20-5-4-14-7(2)16)11(13(18)19)15(9)12(8)17/h8-9H,3-6H2,1-2H3,(H,14,16)(H,18,19)/p-1/t8-,9-/m1/s1 C17370 cpd17505 MNXM79592 PS-6 PS-6 C14H20N2O4S null ModelSEED 0 1 0 null 0 null null null null null CC(=O)NCCSC1=C(C(=O)[O-])N2[C@H](C1)[C@H](C2=O)C(C)C SUMQHCXEWHRKGG-MWLCHTKSSA-M 81038 InChI=1S/C14H20N2O4S/c1-7(2)11-9-6-10(21-5-4-15-8(3)17)12(14(19)20)16(9)13(11)18/h7,9,11H,4-6H2,1-3H3,(H,15,17)(H,19,20)/p-1/t9-,11-/m1/s1 C17371 cpd17506 MNXM511792 Epithienamycin A Epithienamycin A C13H18N2O5S null ModelSEED 0 1 0 null 0 null null null null null CC(=O)NCCSC1=C(C(=O)[O-])N2[C@H](C1)[C@@H](C2=O)[C@@H](O)C VUDXUIMGYZQRKK-IONOHQLYSA-M 81039 InChI=1S/C13H18N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h6,8,10,16H,3-5H2,1-2H3,(H,14,17)(H,19,20)/p-1/t6-,8+,10-/m0/s1 C17372 cpd17507 MNXM65219 OA-6129 B1 OA-6129 B1 C20H31N3O8S null ModelSEED 0 1 0 null 0 null null null null null OCC([C@H](C(=O)NCCC(=O)NCCSC1=C(C(=O)[O-])N2[C@H](C1)[C@@H](C2=O)[C@@H](O)C)O)(C)C HNLNYXRYILRJHY-VAECKANCSA-M 81040 InChI=1S/C20H31N3O8S/c1-10(25)14-11-8-12(15(19(30)31)23(11)18(14)29)32-7-6-21-13(26)4-5-22-17(28)16(27)20(2,3)9-24/h10-11,14,16,24-25,27H,4-9H2,1-3H3,(H,21,26)(H,22,28)(H,30,31)/p-1/t10-,11+,14-,16-/m0/s1 C17373 cpd17508 MNXM65220 OA-6129 B2 OA-6129 B2 C20H31N3O8S null ModelSEED 0 1 0 null 0 null null null null null OCC([C@H](C(=O)NCCC(=O)NCCSC1=C(C(=O)[O-])N2[C@H](C1)[C@H](C2=O)[C@@H](O)C)O)(C)C HNLNYXRYILRJHY-CIGZNWKYSA-M 81041 InChI=1S/C20H31N3O8S/c1-10(25)14-11-8-12(15(19(30)31)23(11)18(14)29)32-7-6-21-13(26)4-5-22-17(28)16(27)20(2,3)9-24/h10-11,14,16,24-25,27H,4-9H2,1-3H3,(H,21,26)(H,22,28)(H,30,31)/p-1/t10-,11+,14+,16-/m0/s1 C17374 cpd17509 MNXM65221 OA-6129 D OA-6129 D C20H33N3O8S null ModelSEED 0 1 0 null 0 null null null null null OCC([C@H](C(=O)NCCC(=O)NCCS[C@H]1C[C@H]2N([C@H]1C(=O)[O-])C(=O)[C@H]2[CH](O)C)O)(C)C IDHUQZYNJINFBS-VWLVWCDXSA-M 81042 InChI=1S/C20H33N3O8S/c1-10(25)14-11-8-12(15(19(30)31)23(11)18(14)29)32-7-6-21-13(26)4-5-22-17(28)16(27)20(2,3)9-24/h10-12,14-16,24-25,27H,4-9H2,1-3H3,(H,21,26)(H,22,28)(H,30,31)/p-1/t10?,11-,12+,14+,15-,16+/m1/s1 C17375 cpd17510 MNXM65222 OA-6129 E OA-6129 E C21H35N3O8S null ModelSEED 0 1 0 null 0 null null null null null OCC([C@H](C(=O)NCCC(=O)NCCS[C@H]1C[C@H]2N([C@H]1C(=O)[O-])C(=O)[C@H]2C(O)(C)C)O)(C)C NSMABMGRXUKVDE-IVCRCZCHSA-M 81043 InChI=1S/C21H35N3O8S/c1-20(2,10-25)16(27)17(28)23-6-5-13(26)22-7-8-33-12-9-11-14(21(3,4)32)18(29)24(11)15(12)19(30)31/h11-12,14-16,25,27,32H,5-10H2,1-4H3,(H,22,26)(H,23,28)(H,30,31)/p-1/t11-,12+,14+,15-,16+/m1/s1 C17376 cpd17511 MNXM52376 N-Acetylthienamycin N-Acetylthienamycin C13H18N2O5S null ModelSEED 0 1 0 null 0 null null null null null CC(=O)NCCSC1=C(C(=O)[O-])N2[C@H](C1)[C@H](C2=O)[C@H](O)C VUDXUIMGYZQRKK-GTNGPMTGSA-M 81044 InChI=1S/C13H18N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h6,8,10,16H,3-5H2,1-2H3,(H,14,17)(H,19,20)/p-1/t6-,8-,10-/m1/s1 C17377 cpd17512 MNXM96089 O-Acylpseudotropine O-Acylpseudotropine C9H14NO2R null ModelSEED 0 1 0 null 0 null null null null null CN1[CH]2CC[CH]1C[CH](C2)OC(=O)* 52657 C17378 O-acylpseudotropines cpd17513 MNXM157115 Lead oxide Lead oxide OPb null ModelSEED 0 1 0 null 0 null null null null null O.[Pb+2] HTUMBQDCCIXGCV-UHFFFAOYSA-N 81045 InChI=1S/O.Pb/q-2;+2 C17379 cpd17514 MNXM50297 Diacetylaminoazotoluene Pellidole C18H19N3O2 null ModelSEED 0 1 0 null 0 null null null null null CC(=O)N(c1ccc(cc1C)/N=N/c1ccccc1C)C(=O)C YIEDSISPYKQADU-FMQUCBEESA-N 81046 InChI=1S/C18H19N3O2/c1-12-7-5-6-8-17(12)20-19-16-9-10-18(13(2)11-16)21(14(3)22)15(4)23/h5-11H,1-4H3/b20-19+ C17380 cpd17515 MNXM50841 Dihydroxyaluminum Dihydroxyaluminum H2AlO2 null ModelSEED 0 1 0 null 0 null null null null null null 81047 C17381 cpd17516 MNXM53313 Ferrous lactate Ferrous lactate C6H10FeO6 null ModelSEED 0 1 0 null 0 null null null null null C[CH](C(=O)O[Fe]OC(=O)[CH](O)C)O DKKCQDROTDCQOR-UHFFFAOYSA-L 81048 InChI=1S/2C3H6O3.Fe/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2 C17382 cpd17517 MNXM154893 Cobaltous sulfate Cobaltous sulfate CoO4S null ModelSEED 0 1 0 null 0 null null null null null [O-]S(=O)(=O)[O-].[Co] KTVIXTQDYHMGHF-UHFFFAOYSA-L 53470 InChI=1S/Co.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2 C17383 cpd17518 MNXM11126 Citronellal Citronellal C10H18O null ModelSEED 0 1 0 null 0 null null null null null O=CC[CH](CCC=C(C)C)C NEHNMFOYXAPHSD-UHFFFAOYSA-N HMDB35841 47856 InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3 C17384 Citronellals cpd17519 MNXM723345 2-Methoxy-5-nitrophenol 5-Nitroguaiacol C7H7NO4 null ModelSEED 0 1 0 null 0 null null null null null COc1ccc(cc1O)N(=O)=O KXKCTSZYNCDFFG-UHFFFAOYSA-N 81049 InChI=1S/C7H7NO4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3 C17385 CPD-17564 cpd17520 MNXM35225 2-Methoxy-4-nitrophenol 4-Nitroguaiacol C7H7NO4 null ModelSEED 0 1 0 null 0 null null null null null COc1cc(ccc1O)N(=O)=O IZLVFLOBTPURLP-UHFFFAOYSA-N 81050 InChI=1S/C7H7NO4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3 C17386 cpd17521 MNXM47993 Cycleanine Cycleanine C38H42N2O6 null ModelSEED 0 1 0 null 0 null null null null null COc1c(OC)cc2c3c1Oc1ccc(cc1)C[C@H]1[NH+](C)CCc4c1c(Oc1ccc(C[C@H]3[NH+](CC2)C)cc1)c(c(c4)OC)OC ANOXEUSGZWSCQL-LOYHVIPDSA-P 81051 InChI=1S/C38H42N2O6/c1-39-17-15-25-21-31(41-3)35(43-5)37-33(25)29(39)19-23-7-11-28(12-8-23)46-38-34-26(22-32(42-4)36(38)44-6)16-18-40(2)30(34)20-24-9-13-27(45-37)14-10-24/h7-14,21-22,29-30H,15-20H2,1-6H3/p+2/t29-,30-/m1/s1 C17387 cpd17522 MNXM59387 L-Galacturonic acid calcium salt L-Galacturonic acid calcium salt C12H18CaO14 null ModelSEED 0 1 0 null 0 null null null null null O=C[C@H]([C@@H]([C@@H]([C@H](C(=O)O[Ca]OC(=O)[C@@H]([C@H]([C@H]([C@@H](C=O)O)O)O)O)O)O)O)O ILJIJWPWFKABMW-VMWPPAERSA-L 81052 InChI=1S/2C6H10O7.Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*1-5,8-11H,(H,12,13);/q;;+2/p-2/t2*2-,3+,4+,5-;/m11./s1 C17388 cpd17523 MNXM89372 Zinc lactate Zinc lactate C6H10O6Zn null ModelSEED 0 1 0 null 0 null null null null null C[CH](C(=O)O[Zn]OC(=O)[CH](O)C)O CANRESZKMUPMAE-UHFFFAOYSA-L 81053 InChI=1S/2C3H6O3.Zn/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2 C17389 cpd17524 MNXM77619 Polybutene Polybutene C4H8 null ModelSEED 0 1 0 null 0 null null null null null null C17390 cpd17525 MNXM81394 Sakuranin Sakuranin C22H24O10 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2C(=O)C[C@H](O3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NEPMMBQHELYZIW-YMTXFHFDSA-N 81054 InChI=1S/C22H24O10/c1-29-12-6-15-18(13(25)8-14(30-15)10-2-4-11(24)5-3-10)16(7-12)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,14,17,19-24,26-28H,8-9H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1 C17391 CPD-13510 cpd17526 MNXM153110 Calcium sulfide Calcium sulfide CaS null ModelSEED 0 1 0 null 0 null null null null null [SH2-].[Ca+2] AGVJBLHVMNHENQ-UHFFFAOYSA-N 81055 InChI=1S/Ca.S/q+2;-2 C17392 cpd17527 MNXM61762 Methyl hesperidin Methyl hesperidin C29H36O15 null ModelSEED 0 1 0 null 0 null null null null null COc1ccc(cc1OC)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O GUMSHIGGVOJLBP-SLRPQMTOSA-N 81056 InChI=1S/C29H36O15/c1-11-22(32)24(34)26(36)28(41-11)40-10-20-23(33)25(35)27(37)29(44-20)42-13-7-14(30)21-15(31)9-17(43-19(21)8-13)12-4-5-16(38-2)18(6-12)39-3/h4-8,11,17,20,22-30,32-37H,9-10H2,1-3H3/t11-,17-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1 C17393 cpd17528 MNXM58959 Karounidiol Karounidiol C30H48O2 null ModelSEED 0 1 0 null 0 null null null null null OC[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC=C3C(=CC[C@@H]4[C@]3(C)CC[C@H](C4(C)C)O)[C@]1(CC2)C)C UIXJVDGAGQPTFR-ZSBHZPGCSA-N 81057 InChI=1S/C30H48O2/c1-25(2)22-9-8-21-20(28(22,5)12-11-24(25)32)10-13-30(7)23-18-26(3,19-31)14-15-27(23,4)16-17-29(21,30)6/h8,10,22-24,31-32H,9,11-19H2,1-7H3/t22-,23+,24+,26+,27+,28+,29+,30-/m0/s1 C17394 cpd17529 MNXM47179 Clavamycin F Clavamycin F C15H24N4O7 null ModelSEED 0 1 0 null 0 null null null null null CC(=O)NCCC[C@@H](C(=O)N[C@@H]([CH]([C@@H]1O[C@@H]2N(C1)C(=O)C2)O)C(=O)[O-])[NH3+] LSRMHWSOHWFVGB-PELMRAPFSA-N 81058 InChI=1S/C15H24N4O7/c1-7(20)17-4-2-3-8(16)14(23)18-12(15(24)25)13(22)9-6-19-10(21)5-11(19)26-9/h8-9,11-13,22H,2-6,16H2,1H3,(H,17,20)(H,18,23)(H,24,25)/t8-,9+,11-,12-,13?/m0/s1 C17395 cpd17530 MNXM52375 Epithienamycin B Epithienamycin B C13H16N2O5S null ModelSEED 0 1 0 null 0 null null null null null CC(=O)N/C=C/SC1=C(C(=O)[O-])N2[C@H](C1)[C@@H](C2=O)[C@@H](O)C PRPNUZWHFGSGRV-NJFHWYBASA-M 81059 InChI=1S/C13H16N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h3-4,6,8,10,16H,5H2,1-2H3,(H,14,17)(H,19,20)/p-1/b4-3+/t6-,8+,10-/m0/s1 C17396 cpd17531 MNXM511793 Epithienamycin C Epithienamycin C C13H18N2O5S null ModelSEED 0 1 0 null 0 null null null null null CC(=O)NCCSC1=C(C(=O)[O-])N2[C@H](C1)[C@H](C2=O)[C@@H](O)C VUDXUIMGYZQRKK-SKWCMTHISA-M 81060 InChI=1S/C13H18N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h6,8,10,16H,3-5H2,1-2H3,(H,14,17)(H,19,20)/p-1/t6-,8+,10+/m0/s1 C17397 cpd17532 MNXM45501 Epithienamycin D Epithienamycin D C13H16N2O5S null ModelSEED 0 1 0 null 0 null null null null null CC(=O)N/C=C/SC1=C(C(=O)[O-])N2[C@H](C1)[C@H](C2=O)[C@@H](O)C PRPNUZWHFGSGRV-RZFSBTTISA-M 58998 InChI=1S/C13H16N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h3-4,6,8,10,16H,5H2,1-2H3,(H,14,17)(H,19,20)/p-1/b4-3+/t6-,8+,10+/m0/s1 C17398 cpd17533 MNXM52378 Epithienamycin F Epithienamycin F C13H18N2O8S2 null ModelSEED 0 1 0 null 0 null null null null null CC(=O)NCCSC1=C(C(=O)[O-])N2[C@H](C1)[C@@H](C2=O)[C@@H](OS(=O)(=O)[O-])C HZYSJDYRQDXUAB-IONOHQLYSA-L 81061 InChI=1S/C13H18N2O8S2/c1-6(23-25(20,21)22)10-8-5-9(24-4-3-14-7(2)16)11(13(18)19)15(8)12(10)17/h6,8,10H,3-5H2,1-2H3,(H,14,16)(H,18,19)(H,20,21,22)/p-2/t6-,8+,10-/m0/s1 C17399 cpd17534 MNXM42815 Asparenomycin A Asparenomycin A C14H16N2O6S null ModelSEED 0 1 0 null 0 null null null null null OC/C(=C\1/C(=O)N2[C@@H]1CC(=C2C(=O)[O-])S(=O)/C=C/NC(=O)C)/C KJQZKTFSANMFQJ-RPGQRGOQSA-M 81062 InChI=1S/C14H16N2O6S/c1-7(6-17)11-9-5-10(23(22)4-3-15-8(2)18)12(14(20)21)16(9)13(11)19/h3-4,9,17H,5-6H2,1-2H3,(H,15,18)(H,20,21)/p-1/b4-3+,11-7+/t9-,23?/m1/s1 C17400 cpd17535 MNXM93263 Cobalt-factor III Cobalt-factor III C43H41CoN4O16 null ModelSEED -7 1 0 null 0 null null null null null [O-]C(=O)CC[C@@H]1C2=CC3=NC(=Cc4n5[Co]N2C(=CC2=NC(=C(c5c(c4CCC(=O)[O-])CC(=O)[O-])C)[C@@]([C@@H]2CCC(=O)[O-])(C)CC(=O)[O-])[C@@]1(C)CC(=O)[O-])C(=C3CC(=O)[O-])CCC(=O)[O-] RQHZZQLPDALGEQ-CYGMIEPJSA-D 73299;73373 InChI=1S/C43H48N4O16.Co/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30;/h14-16,24-25H,4-13,17-18H2,1-3H3,(H10,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-10/t24-,25-,42+,43+;/m1./s1 C17401 COBALT-FACTOR-III cpd17536 MNXM73107 Penicillin F Penicillin F C14H20N2O4S null ModelSEED 0 1 0 null 0 null null null null null CC/C=C/CC(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C QRLCJUNAKLMRGP-ZTWGYATJSA-M 81063 InChI=1S/C14H20N2O4S/c1-4-5-6-7-8(17)15-9-11(18)16-10(13(19)20)14(2,3)21-12(9)16/h5-6,9-10,12H,4,7H2,1-3H3,(H,15,17)(H,19,20)/p-1/b6-5+/t9-,10+,12-/m1/s1 C17402 cpd17537 MNXM20337 Penicillin K Penicillin K C16H26N2O4S null ModelSEED 0 1 0 null 0 null null null null null CCCCCCCC(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C XVASOOUVMJAZNJ-MBNYWOFBSA-M 81064 InChI=1S/C16H26N2O4S/c1-4-5-6-7-8-9-10(19)17-11-13(20)18-12(15(21)22)16(2,3)23-14(11)18/h11-12,14H,4-9H2,1-3H3,(H,17,19)(H,21,22)/p-1/t11-,12+,14-/m1/s1 C17403 CPD-9122 cpd17538 MNXM73110 Penicillin X Penicillin X C16H18N2O5S null ModelSEED 0 1 0 null 0 null null null null null O=C(Cc1ccc(cc1)O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C AZCVBVRUYHKWHU-MBNYWOFBSA-M 81065 InChI=1S/C16H18N2O5S/c1-16(2)12(15(22)23)18-13(21)11(14(18)24-16)17-10(20)7-8-3-5-9(19)6-4-8/h3-6,11-12,14,19H,7H2,1-2H3,(H,17,20)(H,22,23)/p-1/t11-,12+,14-/m1/s1 C17404 cpd17539 MNXM73109 Penicillin O Penicillin O C13H18N2O4S2 null ModelSEED 0 1 0 null 0 null null null null null C=CCSCC(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C QULKGELYPOJSLP-WCABBAIRSA-M 51207 InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/p-1/t8-,9+,11-/m1/s1 C17405 cpd17540 MNXM725459 Chinese gallotannin Chinese gallotannin C76H52O46 null ModelSEED 0 1 0 null 0 null null null null null O=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)OC(=O)c2cc(O)c(c(c2)O)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O LRBQNJMCXXYXIU-YIILYMKVSA-M 75211;81066 InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/p-1/t52-,63-,64+,65-,76?/m1/s1 C13452;C17409 CPD-17778 cpd17541 MNXM108082 Platycodin D Platycodin D C57H92O28 null ModelSEED 0 1 0 null 0 null null null null null OCC1(CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@@H](O)[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)O)O)O)C)C CYBWUNOAQPMRBA-NDTOZIJESA-N 70436 InChI=1S/C57H92O28/c1-23-40(81-45-39(72)41(28(64)18-76-45)82-49-43(73)56(75,21-61)22-78-49)36(69)38(71)46(79-23)83-42-33(66)27(63)17-77-48(42)85-50(74)57-12-11-51(2,3)13-25(57)24-7-8-30-52(4)14-26(62)44(84-47-37(70)35(68)34(67)29(16-58)80-47)55(19-59,20-60)31(52)9-10-53(30,5)54(24,6)15-32(57)65/h7,23,25-49,58-73,75H,8-22H2,1-6H3/t23-,25-,26-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,52+,53+,54+,56+,57+/m0/s1 C17410 cpd17542 MNXM65178 o-Methylpsychotrine o-Methylpsychotrine C29H38N2O4 null ModelSEED 0 1 0 null 0 null null null null null CC[C@H]1C[NH+]2CCc3c([C@@H]2C[C@@H]1CC1=NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC FBRKYRSUSJWLHH-HMHJJOSWSA-O 81067 InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,25H,6-12,17H2,1-5H3/p+1/t18-,21-,25-/m0/s1 C17411 cpd17543 MNXM12935 Shikonin Shikonin C16H16O5 null ModelSEED 0 1 0 null 0 null null null null null CC(=CC[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)O)C NEZONWMXZKDMKF-SNVBAGLBSA-N HMDB30579 81068 InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m1/s1 C17412 CPD-9322 cpd17544 MNXM40109 Acetylshikonin Acetylshikonin C18H18O6 null ModelSEED 0 1 0 null 0 null null null null null CC(=O)O[CH](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C WNFXUXZJJKTDOZ-UHFFFAOYSA-N 81069 InChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3 C17413 CPD-19545 cpd17545 MNXM57841 Isobutylshikonin Isobutylshikonin C20H22O6 null ModelSEED 0 1 0 null 0 null null null null null CC(=CC[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)OC(=O)C(C)C)C BVRYLTBIGIAADD-MRXNPFEDSA-N 81070 InChI=1S/C20H22O6/c1-10(2)5-8-16(26-20(25)11(3)4)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24/h5-7,9,11,16,21-22H,8H2,1-4H3/t16-/m1/s1 C17414 cpd17546 MNXM43739 beta,beta-Dimethylacrylshikonin Dmask C21H22O6 null ModelSEED 0 1 0 null 0 null null null null null CC(=CC[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)OC(=O)C=C(C)C)C BATBOVZTQBLKIL-QGZVFWFLSA-N 81071 InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m1/s1 C17415 cpd17547 MNXM42886 Astrapterocarpan Astrapterocarpan C17H16O5 null ModelSEED 0 1 0 null 0 null null null null null COc1ccc2c(c1OC)O[C@@H]1[C@H]2COc2c1ccc(c2)O UOVGCLXUTLXAEC-WFASDCNBSA-N 81072 InChI=1S/C17H16O5/c1-19-13-6-5-10-12-8-21-14-7-9(18)3-4-11(14)15(12)22-16(10)17(13)20-2/h3-7,12,15,18H,8H2,1-2H3/t12-,15-/m0/s1 C17416 cpd17548 MNXM65571 Onjisaponin F Onjisaponin F C75H112O36 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)C(=O)[O-])CC[C@@]2([C@@H]3CC=C3[C@@]2(CO)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)O)O)OC(=O)/C=C/c2cc(OC)c(c(c2)OC)OC)C)C)[C@@H]([C@H]([C@@H]1O)O)O HDLNHPZHTNFCNP-JJEFWQELSA-M 81073 InChI=1S/C75H112O36/c1-31-53(105-44(82)14-11-33-21-39(96-8)56(98-10)40(22-33)97-9)50(88)58(109-64-52(90)57(108-66-59(91)75(95,29-78)30-101-66)54(32(2)102-64)106-62-51(89)55(38(81)27-100-62)107-61-48(86)45(83)37(80)26-99-61)65(103-31)111-68(94)73-18-17-69(3,4)23-35(73)34-12-13-42-70(5)24-36(79)60(110-63-49(87)47(85)46(84)41(25-76)104-63)72(7,67(92)93)43(70)15-16-71(42,6)74(34,28-77)20-19-73/h11-12,14,21-22,31-32,35-38,41-43,45-55,57-66,76-81,83-91,95H,13,15-20,23-30H2,1-10H3,(H,92,93)/p-1/b14-11+/t31-,32+,35+,36+,37+,38-,41-,42-,43-,45+,46-,47+,48-,49-,50+,51-,52-,53+,54+,55+,57+,58-,59+,60+,61+,62+,63+,64+,65+,66+,70-,71-,72+,73+,74+,75-/m1/s1 C17417 cpd17549 MNXM525840 Genisteine Genisteine C15H26N2 null ModelSEED 0 1 0 null 0 null null null null null C1CC[C@H]2[NH+](C1)C[C@H]1C[C@@H]2C[NH+]2[C@@H]1CCCC2 SLRCCWJSBJZJBV-BYNSBNAKSA-P 81074 InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/p+2/t12-,13-,14+,15+/m0/s1 C17418 cpd17550 MNXM7778 Soyasapogenol A Soyasapogenol A C30H50O4 null ModelSEED 0 1 0 null 0 null null null null null OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC([C@H]([C@H]1O)O)(C)C)C)C)C CDDWAYFUFNQLRZ-KJVHGCRFSA-N HMDB34505 62440 InChI=1S/C30H50O4/c1-25(2)16-19-18-8-9-21-27(4)12-11-22(32)28(5,17-31)20(27)10-13-30(21,7)29(18,6)15-14-26(19,3)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20+,21+,22-,23-,24+,26+,27-,28+,29+,30+/m0/s1 C17419 CPD-13251 cpd17551 MNXM6436 Soyasapogenol E Soyasapogenol E C30H48O3 null ModelSEED 0 1 0 null 0 null null null null null OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1=O)(C)C)C)C)C FNRBOAGVUNHDIL-LMZUXBMISA-N HMDB34652 62444 InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-23,31-32H,9-18H2,1-7H3/t20-,21+,22+,23-,26+,27-,28+,29+,30+/m0/s1 C17420 CPD-9482 cpd17552 MNXM82514 Soyasapogenol F Soyasapogenol F C30H50O3 null ModelSEED 0 1 0 null 0 null null null null null OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CCC2=C3[C@](CC[C@@]12C)(C)[C@H](O)CC(C3)(C)C)C)C FAQHDLWADGCEMS-ZMNQYPNASA-N HMDB39212 81075 InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h21-24,31-33H,8-18H2,1-7H3/t21-,22-,23+,24-,26-,27+,28-,29-,30-/m1/s1 C17421 cpd17553 MNXM82511 Soyasapogenol C Sapogenol C C30H48O2 null ModelSEED 0 1 0 null 0 null null null null null OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C=C1)(C)C)C)C)C VNGUCOGHCJHFID-FLZFTVBESA-N HMDB34506 81076 InChI=1S/C30H48O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,14-15,21-24,31-32H,9-13,16-19H2,1-7H3/t21-,22+,23+,24-,26+,27-,28+,29+,30+/m0/s1 C17422 cpd17554 MNXM82512 Soyasapogenol D Soyasapogenol D C31H52O3 null ModelSEED 0 1 0 null 0 null null null null null CO[C@@H]1CC(C)(C)CC2=C3[C@](CC[C@@]12C)(C)[C@]1(C)CC[C@@H]2[C@]([C@H]1CC3)(C)CC[C@@H]([C@]2(C)CO)O JAQZKPHHLRTVCY-ZHRKTGFNSA-N HMDB34507 81077 InChI=1S/C31H52O3/c1-26(2)17-21-20-9-10-23-28(4)13-12-24(33)29(5,19-32)22(28)11-14-31(23,7)30(20,6)16-15-27(21,3)25(18-26)34-8/h22-25,32-33H,9-19H2,1-8H3/t22-,23-,24+,25-,27-,28+,29-,30-,31-/m1/s1 C17423 cpd17555 MNXM60151 Lindenenone Lindenenone C15H16O2 null ModelSEED 0 1 0 null 0 null null null null null CC1=C2C(=O)c3c(C[C@]2([C@H]2[C@@H]1C2)C)occ3C JWUZQAFWZLAXJS-FCHSOHFDSA-N 81078 InChI=1S/C15H16O2/c1-7-6-17-11-5-15(3)10-4-9(10)8(2)13(15)14(16)12(7)11/h6,9-10H,4-5H2,1-3H3/t9-,10-,15+/m1/s1 C17424 cpd17556 MNXM106202 Linderalactone Linderalactone C15H16O3 null ModelSEED 0 1 0 null 0 null null null null null CC1=CCCC2=C[C@H](c3c(C1)occ3C)OC2=O LWCKQMHMTSRRAA-QGQQYVBWSA-N 69074 InChI=1S/C15H16O3/c1-9-4-3-5-11-7-13(18-15(11)16)14-10(2)8-17-12(14)6-9/h4,7-8,13H,3,5-6H2,1-2H3/b9-4+/t13-/m1/s1 C17425 cpd17557 MNXM50497 Dicentrine Dicentrine C20H21NO4 null ModelSEED 0 1 0 null 0 null null null null null COc1cc2c(cc1OC)C[C@H]1c3c2c2OCOc2cc3CC[NH+]1C YJWBWQWUHVXPNC-AWEZNQCLSA-O 81079 InChI=1S/C20H21NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/p+1/t14-/m0/s1 C17426 cpd17558 MNXM58927 Kanokonol Kanokonol C15H26O2 null ModelSEED 0 1 0 null 0 null null null null null OC[C@]12CCCC(=O)[C@]2(C)C[C@@H](CC1)C(C)C SJKFIHGLULSUCA-SNPRPXQTSA-N 81080 InChI=1S/C15H26O2/c1-11(2)12-6-8-15(10-16)7-4-5-13(17)14(15,3)9-12/h11-12,16H,4-10H2,1-3H3/t12-,14+,15+/m1/s1 C17427 cpd17559 MNXM58928 Kanokoside A Kanokoside A C21H32O12 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](OCC2=CO[C@H]([C@H]3[C@@H]2[C@@H]2O[C@@H]2[C@@]3(O)CO)OC(=O)CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O CHSDMOZSQFIUGK-MZHNZBIYSA-N HMDB35635 81081 InChI=1S/C21H32O12/c1-8(2)3-11(24)32-19-13-12(17-18(33-17)21(13,28)7-23)9(5-29-19)6-30-20-16(27)15(26)14(25)10(4-22)31-20/h5,8,10,12-20,22-23,25-28H,3-4,6-7H2,1-2H3/t10-,12-,13-,14-,15+,16-,17+,18+,19+,20-,21-/m1/s1 C17428 cpd17560 MNXM58929 Kanokoside B Kanokoside B C21H34O12 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](OCC2=CO[C@H]([C@H]3[C@@H]2C[C@@H]([C@]3(O)CO)O)OC(=O)CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O HOCKGUMMVOPFFC-RHMPUOGUSA-N 81082 InChI=1S/C21H34O12/c1-9(2)3-14(25)33-19-15-11(4-13(24)21(15,29)8-23)10(6-30-19)7-31-20-18(28)17(27)16(26)12(5-22)32-20/h6,9,11-13,15-20,22-24,26-29H,3-5,7-8H2,1-2H3/t11-,12-,13+,15-,16-,17+,18-,19+,20-,21-/m1/s1 C17429 cpd17561 MNXM58930 Kanokoside C Kanokoside C C27H42O17 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCC3=CO[C@H]([C@H]4[C@@H]3[C@@H]3O[C@@H]3[C@@]4(O)CO)OC(=O)CC(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O ZTHFWSGQXKJHJD-WWSDMLAVSA-N HMDB35305 81083 InChI=1S/C27H42O17/c1-9(2)3-13(30)43-24-15-14(22-23(44-22)27(15,37)8-29)10(5-38-24)6-39-25-21(36)19(34)17(32)12(42-25)7-40-26-20(35)18(33)16(31)11(4-28)41-26/h5,9,11-12,14-26,28-29,31-37H,3-4,6-8H2,1-2H3/t11-,12-,14-,15-,16-,17-,18+,19+,20-,21-,22+,23+,24+,25-,26-,27-/m1/s1 C17430 cpd17562 MNXM58931 Kanokoside D Kanokoside D C27H44O16 null ModelSEED 0 1 0 null 0 null null null null null OC[C@@H]1[C@@H](O)C[C@H]2[C@@H]1[C@@H](OC=C2CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)CC(C)C AKTRFOPOAKDICT-GHHIWPQQSA-N HMDB36105 81084 InChI=1S/C27H44O16/c1-10(2)3-17(31)43-25-18-12(4-14(30)13(18)5-28)11(7-38-25)8-39-26-24(37)22(35)20(33)16(42-26)9-40-27-23(36)21(34)19(32)15(6-29)41-27/h7,10,12-16,18-30,32-37H,3-6,8-9H2,1-2H3/t12-,13-,14+,15-,16-,18+,19-,20-,21+,22+,23-,24-,25+,26-,27-/m1/s1 C17431 cpd17563 MNXM725807 Tricosane Tricosane C23H48 null ModelSEED 0 1 0 null 0 null null null null null CCCCCCCCCCCCCCCCCCCCCCC FIGVVZUWCLSUEI-UHFFFAOYSA-N HMDB61866 32934 InChI=1S/C23H48/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3 C17433 CPD-7947 cpd17564 MNXM7286 ditrans,tricis-Hexaprenyl diphosphate ditrans,tricis-Hexaprenyl diphosphate C30H52O7P2 null ModelSEED 0 1 0 null 0 null null null null null C/C(=C/CC/C(=C\CC/C(=C\COP(=O)(OP(=O)(O)[O-])[O-])/C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C NGFSMHKFTZROKJ-SLKMIFNPSA-K 81085 InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/p-3/b26-15+,27-17+,28-19-,29-21-,30-23- C17434 CPD-9456 cpd17565 MNXM7283 2-cis,6-cis,10-trans,14-trans-Geranylfarnesyl diphosphate ditrans,dicis-Pentaprenyl diphosphate C25H44O7P2 null ModelSEED 0 1 0 null 0 null null null null null C/C(=C/CC/C(=C\COP(=O)(OP(=O)(O)[O-])[O-])/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C JMVSBFJBMXQNJW-PSTDWBAXSA-K HMDB60469 81086 InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15+,24-17-,25-19- C17435 CPD-9457 cpd17566 MNXM7285 ditrans,tetracis-Heptaprenyl diphosphate ditrans,tetracis-Heptaprenyl diphosphate C35H60O7P2 null ModelSEED 0 1 0 null 0 null null null null null C/C(=C/CC/C(=C\CC/C(=C\COP(=O)(OP(=O)(O)[O-])[O-])/C)/C)/CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C LSJLEXWXRKTZAJ-KQKACQDCSA-K 81087 InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/p-3/b30-17+,31-19+,32-21-,33-23-,34-25-,35-27- C17436 CPD-9455 cpd17567 MNXM7288 ditrans,pentacis-Octaprenyl diphosphate ditrans,pentacis-Octaprenyl diphosphate C40H68O7P2 null ModelSEED 0 1 0 null 0 null null null null null C/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(OP(=O)(O)[O-])[O-])/C)/C)/C)/CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C IKKLDISSULFFQO-MXWMMQQISA-K 81088 InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/p-3/b34-19+,35-21+,36-23-,37-25-,38-27-,39-29-,40-31- C17437 CPD-9454 cpd17568 MNXM7287 ditrans,hexacis-Nonaprenyl diphosphate ditrans,hexacis-Nonaprenyl diphosphate C45H76O7P2 null ModelSEED 0 1 0 null 0 null null null null null C/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(OP(=O)(O)[O-])[O-])/C)/C)/C)/CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C IVLBHBFTRNVIAP-HUIBRQQWSA-K HMDB02367 81089 InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/p-3/b38-21+,39-23+,40-25-,41-27-,42-29-,43-31-,44-33-,45-35- C17438 CPD-9453 cpd17569 MNXM5719 Dihydrogeranylgeranyl diphosphate Dihydrogeranylgeranyl diphosphate C20H36O7P2 null ModelSEED -2 1 0 null 0 null null null null null C[CH](CC/C=C(/CCC=C(C)C)\C)CCC/C(=C/COP(=O)(OP(=O)(O)[O-])[O-])/C YJGANOFPASCZBK-VPMBNJIQSA-K 81090 InChI=1S/C20H38O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,15,19H,6-8,10,12-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,20-15+ C17439 CPD-7002 cpd17570 MNXM5946 Tetrahydrogeranylgeranyl diphosphate Tetrahydrogeranylgeranyl diphosphate C20H38O7P2 null ModelSEED -2 1 0 null 0 null null null null null C[CH](CCC[CH](CCC=C(C)C)C)CCC/C(=C/COP(=O)(OP(=O)(O)[O-])[O-])/C VZBGWADXUJSBTI-HMMYKYKNSA-K 81091 InChI=1S/C20H40O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,15,18-19H,6-8,10-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b20-15+ C17440 CPD-7003 cpd17571 MNXM108109 Polygalacin D Polygalacin D C57H92O27 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O BDCUGHMNUOTFKX-DDRWPPTGSA-N 70440 InChI=1S/C57H92O27/c1-23-40(80-45-39(71)41(28(63)19-75-45)81-49-43(72)56(74,21-60)22-77-49)36(68)38(70)46(78-23)82-42-33(65)27(62)18-76-48(42)84-50(73)57-13-12-51(2,3)14-25(57)24-8-9-31-52(4)15-26(61)44(83-47-37(69)35(67)34(66)29(17-58)79-47)53(5,20-59)30(52)10-11-54(31,6)55(24,7)16-32(57)64/h8,23,25-49,58-72,74H,9-22H2,1-7H3/t23-,25-,26-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,52-,53+,54+,55+,56+,57+/m0/s1 C17441 cpd17572 MNXM58022 Isomatrine Isomatrine C15H24N2O null ModelSEED 0 1 0 null 0 null null null null null O=C1CCC[C@H]2N1C[C@H]1CCC[NH+]3[C@H]1[C@H]2CCC3 ZSBXGIUJOOQZMP-QVHKTLOISA-O 81092 InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/p+1/t11-,12+,13-,15-/m1/s1 C17442 cpd17573 MNXM101535 Platycodin A Platycodin A C59H94O29 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H](C2(CO)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2OC(=O)C)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O CNHZRRBWLMSLDX-WNHLAMKZSA-N 70438 InChI=1S/C59H94O29/c1-24-41(84-47-40(74)42(30(67)19-78-47)85-51-45(75)58(77,22-63)23-80-51)39(73)44(82-25(2)64)50(81-24)86-43-35(69)29(66)18-79-49(43)88-52(76)59-13-12-53(3,4)14-27(59)26-8-9-32-54(5)15-28(65)46(87-48-38(72)37(71)36(70)31(17-60)83-48)57(20-61,21-62)33(54)10-11-55(32,6)56(26,7)16-34(59)68/h8,24,27-51,60-63,65-75,77H,9-23H2,1-7H3/t24-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+,37-,38+,39+,40+,41-,42-,43+,44+,45-,46-,47-,48-,49-,50-,51-,54+,55+,56+,58+,59+/m0/s1 C17443 cpd17574 MNXM59190 Kurarinol Kurarinol C26H32O7 null ModelSEED 0 1 0 null 0 null null null null null COc1cc(O)c(c2c1C(=O)C[C@H](O2)c1ccc(cc1O)O)C[C@H](C(=C)C)CCC(O)(C)C XMUPAAIHKAIUSU-QRQCRPRQSA-N 81093 InChI=1S/C26H32O7/c1-14(2)15(8-9-26(3,4)31)10-18-20(29)12-23(32-5)24-21(30)13-22(33-25(18)24)17-7-6-16(27)11-19(17)28/h6-7,11-12,15,22,27-29,31H,1,8-10,13H2,2-5H3/t15-,22+/m1/s1 C17444 cpd17575 MNXM59189 Kuraridinol Kuraridinol C26H32O7 null ModelSEED 0 1 0 null 0 null null null null null COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1O)O)O)C[CH](C(=C)C)CCC(O)(C)C YXLKVASXUULQJH-VQHVLOKHSA-M 81094 InChI=1S/C26H32O7/c1-15(2)17(10-11-26(3,4)32)12-19-22(30)14-23(33-5)24(25(19)31)20(28)9-7-16-6-8-18(27)13-21(16)29/h6-9,13-14,17,27,29-32H,1,10-12H2,2-5H3/p-1/b9-7+ C17445 cpd17576 MNXM101011 Kurarinone Kurarinone C26H30O6 null ModelSEED 0 1 0 null 0 null null null null null COc1cc(O)c(c2c1C(=O)C[C@H](O2)c1ccc(cc1O)O)C[C@H](C(=C)C)CC=C(C)C LTTQKYMNTNISSZ-MWTRTKDXSA-N 66150 InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-21(29)12-24(31-5)25-22(30)13-23(32-26(19)25)18-9-8-17(27)11-20(18)28/h6,8-9,11-12,16,23,27-29H,3,7,10,13H2,1-2,4-5H3/t16-,23+/m1/s1 C17446 cpd17577 MNXM725114 Panaxynol Panaxynol C17H24O null ModelSEED 0 1 0 null 0 null null null null null CCCCCCC/C=C\CC#CC#C[C@H](C=C)O UGJAEDFOKNAMQD-QXPKXGMISA-N HMDB39588 66722;81095 InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m1/s1 C08450;C17447 cpd17578 MNXM82302 Diosgenin glycoside Smilaxsaponin null null ModelSEED 0 1 0 null 0 null null null null null null 81096 cpd17579 MNXM42875 Astilbin Astilbin C21H22O11 null ModelSEED 0 1 0 null 0 null null null null null Oc1cc(O)c2c(c1)O[C@@H]([C@H](C2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O ZROGCCBNZBKLEL-MPRHSVQHSA-N HMDB33850 38200 InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1 C17449 cpd17580 MNXM80648 Rehmaionoside A Rehmaionoside A C19H34O8 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](O[C@]2(C)CCCC([C@]2(O)/C=C/[C@@H](O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O ICINSKFENWFTQI-UNYLSTHLSA-N 81097 InChI=1S/C19H34O8/c1-11(21)6-9-19(25)17(2,3)7-5-8-18(19,4)27-16-15(24)14(23)13(22)12(10-20)26-16/h6,9,11-16,20-25H,5,7-8,10H2,1-4H3/b9-6+/t11-,12+,13+,14-,15+,16-,18+,19+/m0/s1 C17450 cpd17581 MNXM80649 Rehmaionoside B Rehmaionoside B C19H34O8 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](O[C@]2(C)CCCC([C@]2(O)/C=C/[C@H](O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O ICINSKFENWFTQI-BHYGOWNVSA-N 81098 InChI=1S/C19H34O8/c1-11(21)6-9-19(25)17(2,3)7-5-8-18(19,4)27-16-15(24)14(23)13(22)12(10-20)26-16/h6,9,11-16,20-25H,5,7-8,10H2,1-4H3/b9-6+/t11-,12-,13-,14+,15-,16+,18-,19-/m1/s1 C17451 cpd17582 MNXM80650 Rehmaionoside C Rehmaionoside C C19H32O8 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](O[C@]2(C)CCCC([C@]2(O)/C=C/C(=O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O UUBHXYINEPOWQI-XHWTUMPSSA-N 81099 InChI=1S/C19H32O8/c1-11(21)6-9-19(25)17(2,3)7-5-8-18(19,4)27-16-15(24)14(23)13(22)12(10-20)26-16/h6,9,12-16,20,22-25H,5,7-8,10H2,1-4H3/b9-6+/t12-,13-,14+,15-,16+,18-,19-/m1/s1 C17452 cpd17583 MNXM67474 Paeonilactone A Paeonilactone A C10H14O4 null ModelSEED 0 1 0 null 0 null null null null null C[C@H]1C(=O)O[C@H]2[C@@H]1CC(=O)[C@@](C2)(C)O NODZICYHUGDVAM-IBNKKVAHSA-N 81100 InChI=1S/C10H14O4/c1-5-6-3-8(11)10(2,13)4-7(6)14-9(5)12/h5-7,13H,3-4H2,1-2H3/t5-,6-,7-,10+/m1/s1 C17454 cpd17584 MNXM67475 Paeonilactone B Paeonilactone B C10H12O4 null ModelSEED 0 1 0 null 0 null null null null null O=C1O[C@H]2[C@@H](C1=C)CC(=O)[C@@](C2)(C)O GFSTVWDPRTWASK-XSSZXYGBSA-N 81101 InChI=1S/C10H12O4/c1-5-6-3-8(11)10(2,13)4-7(6)14-9(5)12/h6-7,13H,1,3-4H2,2H3/t6-,7-,10+/m1/s1 C17455 cpd17585 MNXM67476 Paeonilactone C Paeonilactone C C17H18O6 null ModelSEED 0 1 0 null 0 null null null null null O=C1O[C@H]2[C@@H]([C@H]1COC(=O)c1ccccc1)CC(=O)[C@@](C2)(C)O BDKBBWGLLDEQEV-ZFRZLUBXSA-N 81102 InChI=1S/C17H18O6/c1-17(21)8-13-11(7-14(17)18)12(16(20)23-13)9-22-15(19)10-5-3-2-4-6-10/h2-6,11-13,21H,7-9H2,1H3/t11-,12-,13-,17+/m1/s1 C17456 cpd17586 MNXM18004 Gallotannin Gallotannin C27H24O18 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O 24182 C17458 cpd17587 MNXM40708 Alisol A Alisol A C30H50O5 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]([C@H](C(O)(C)C)O)C[CH](C1=C2C[C@H](O)[C@@H]3[C@]([C@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C HNOSJVWYGXOFRP-LYNXEXFZSA-N 81103 InChI=1S/C30H50O5/c1-17(15-21(32)25(34)27(4,5)35)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32,34-35H,9-16H2,1-8H3/t17?,20-,21-,22-,24-,25+,28-,29-,30-/m0/s1 C17459 cpd17588 MNXM40709 Alisol B Alisol B C30H48O4 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1CC2=C(CC[C@@]2([C@@]2([C@@H]1[C@@]1(C)CCC(=O)C([C@@H]1CC2)(C)C)C)C)[C@@H](C[C@@H]([C@H]1OC1(C)C)O)C GBJKHDVRXAVITG-UNPOXIGHSA-N 81104 InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32H,9-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m1/s1 C17460 cpd17589 MNXM40710 Alisol C Alisol C C30H46O5 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1CC2=C([CH](C[C@@H]([C@H]3OC3(C)C)O)C)C(=O)C[C@@]2([C@@]2([C@@H]1[C@@]1(C)CCC(=O)C([C@@H]1CC2)(C)C)C)C DORJGGFFCMZTHW-NKZIGPMOSA-N 81105 InChI=1S/C30H46O5/c1-16(13-19(32)25-27(4,5)35-25)23-17-14-18(31)24-28(6)11-10-22(34)26(2,3)21(28)9-12-29(24,7)30(17,8)15-20(23)33/h16,18-19,21,24-25,31-32H,9-15H2,1-8H3/t16?,18-,19-,21-,24-,25+,28-,29-,30-/m0/s1 C17461 cpd17590 MNXM40707 Alismol Alismol C15H24O null ModelSEED 0 1 0 null 0 null null null null null C=C1CCC(=C[CH]2[C@@H]1CC[C@@]2(C)O)C(C)C BUPJOLXWQXEJSQ-GIJJTGMTSA-N 81106 InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3/t13-,14?,15-/m1/s1 C17462 cpd17591 MNXM65050 Nupharidine Nupharidine C15H23NO2 null ModelSEED 0 1 0 null 0 null null null null null C[C@H]1CC[C@@H]2N(=O)(C1)[C@@H](CC[C@H]2C)c1ccoc1 HISDAJRMKAJROU-PTNZTPPNSA-N 36285 InChI=1S/C15H23NO2/c1-11-3-5-14-12(2)4-6-15(16(14,17)9-11)13-7-8-18-10-13/h7-8,10-12,14-15H,3-6,9H2,1-2H3/t11-,12+,14-,15-,16+/m0/s1 C17463 cpd17592 MNXM65049 Nupharamine Nupharamine C15H25NO2 null ModelSEED 0 1 0 null 0 null null null null null C[C@@H]1CC[C@H]([NH2+][C@H]1CCC(O)(C)C)c1cocc1 BHBDCRJVCZOPFM-XBFCOCLRSA-O 81107 InChI=1S/C15H25NO2/c1-11-4-5-14(12-7-9-18-10-12)16-13(11)6-8-15(2,3)17/h7,9-11,13-14,16-17H,4-6,8H2,1-3H3/p+1/t11-,13+,14+/m1/s1 C17464 cpd17593 MNXM67662 Parishin B Parishin B C32H40O19 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](Oc2ccc(cc2)COC(=O)CC(C(=O)OCc2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CC(=O)[O-])O)[C@@H]([C@H]([C@@H]1O)O)O UNLDMOJTKKEMOG-IWOWLDPGSA-M 81108 InChI=1S/C32H40O19/c33-11-19-23(38)25(40)27(42)29(50-19)48-17-5-1-15(2-6-17)13-46-22(37)10-32(45,9-21(35)36)31(44)47-14-16-3-7-18(8-4-16)49-30-28(43)26(41)24(39)20(12-34)51-30/h1-8,19-20,23-30,33-34,38-43,45H,9-14H2,(H,35,36)/p-1/t19-,20-,23-,24-,25+,26+,27-,28-,29-,30-,32?/m1/s1 C17465 cpd17594 MNXM67663 Parishin C Parishin C C32H40O19 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@H](Oc2ccc(cc2)COC(=O)CC(C(=O)[O-])(CC(=O)OCc2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O PMVCHAWVCIWVLP-YVZHTWNFSA-M 81109 InChI=1S/C32H40O19/c33-11-19-23(37)25(39)27(41)29(50-19)48-17-5-1-15(2-6-17)13-46-21(35)9-32(45,31(43)44)10-22(36)47-14-16-3-7-18(8-4-16)49-30-28(42)26(40)24(38)20(12-34)51-30/h1-8,19-20,23-30,33-34,37-42,45H,9-14H2,(H,43,44)/p-1/t19-,20-,23-,24-,25+,26+,27-,28-,29-,30+,32?/m1/s1 C17466 cpd17595 MNXM107505 p-Hydroxybenzyl alcohol p-Hydroxybenzyl alcohol C7H8O2 null ModelSEED 0 1 0 null 0 null null null null null null BVJSUAQZOZWCKN-UHFFFAOYSA-N HMDB11724 67410 InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2 C17467 4hba 4-HYDROXY-BENZYL-ALCOHOL cpd17596 MNXM61919 Methylprotodioscin Methylprotodioscin C52H86O22 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(OC)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O HSSJYSJXBOCKQM-GVTGEURHSA-N 81110 InChI=1S/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)67-47/h8,21-24,26-49,53-64H,9-20H2,1-7H3/t21-,22+,23+,24+,26+,27-,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50+,51+,52-/m1/s1 C17468 cpd17597 MNXM79615 Pseudoprotodioscin Pseudoprotodioscin C51H82O21 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3C(=C(O4)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O MDCUMTGKKLOMCW-XNVNDPJESA-N 81111 InChI=1S/C51H82O21/c1-20(19-64-46-40(60)39(59)36(56)31(17-52)69-46)7-10-29-21(2)33-30(68-29)16-28-26-9-8-24-15-25(11-13-50(24,5)27(26)12-14-51(28,33)6)67-49-45(72-48-42(62)38(58)35(55)23(4)66-48)43(63)44(32(18-53)70-49)71-47-41(61)37(57)34(54)22(3)65-47/h8,20,22-23,25-28,30-49,52-63H,7,9-19H2,1-6H3/t20-,22+,23+,25+,26-,27+,28+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50+,51+/m1/s1 C17469 cpd17598 MNXM42814 Asparasaponin II Asparasaponin II C45H74O18 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O RKFMVZQLJBGJKK-AAYAUBGESA-N HMDB34063 81112 InChI=1S/C45H74O18/c1-19(18-57-40-36(53)34(51)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-38(55)35(52)39(29(17-47)61-42)62-41-37(54)33(50)31(48)21(3)58-41/h6,19-21,23-42,46-56H,7-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40+,41-,42+,43-,44-,45+/m0/s1 C17470 cpd17599 MNXM65596 Ophiopogonone A Ophiopogonone A C18H14O6 null ModelSEED 0 1 0 null 0 null null null null null Oc1cc2occ(c(=O)c2c(c1C)O)Cc1ccc2c(c1)OCO2 BBYSWXUKFBVXAO-UHFFFAOYSA-M 81113 InChI=1S/C18H14O6/c1-9-12(19)6-15-16(17(9)20)18(21)11(7-22-15)4-10-2-3-13-14(5-10)24-8-23-13/h2-3,5-7,19-20H,4,8H2,1H3/p-1 C17471 cpd17600 MNXM65597 Ophiopogonone B Ophiopogonone B C18H16O5 null ModelSEED 0 1 0 null 0 null null null null null COc1ccc(cc1)Cc1coc2c(c1=O)c(O)c(c(c2)O)C DVZDRBCAEIJEEA-UHFFFAOYSA-M 81114 InChI=1S/C18H16O5/c1-10-14(19)8-15-16(17(10)20)18(21)12(9-23-15)7-11-3-5-13(22-2)6-4-11/h3-6,8-9,19-20H,7H2,1-2H3/p-1 C17472 cpd17601 MNXM61904 Methylophiopogonone A Methylophiopogonone A C19H16O6 null ModelSEED 0 1 0 null 0 null null null null null Cc1c(O)c(C)c2c(c1O)c(=O)c(co2)Cc1ccc2c(c1)OCO2 AUTZLTCWRDPAPV-UHFFFAOYSA-N 81115 InChI=1S/C19H16O6/c1-9-16(20)10(2)19-15(17(9)21)18(22)12(7-23-19)5-11-3-4-13-14(6-11)25-8-24-13/h3-4,6-7,20-21H,5,8H2,1-2H3 C17473 cpd17602 MNXM61905 Methylophiopogonone B Methylophiopogonone B C19H18O5 null ModelSEED 0 1 0 null 0 null null null null null COc1ccc(cc1)Cc1coc2c(c1=O)c(O)c(c(c2C)O)C BUTFXZVBLOLETI-UHFFFAOYSA-N 81116 InChI=1S/C19H18O5/c1-10-16(20)11(2)19-15(17(10)21)18(22)13(9-24-19)8-12-4-6-14(23-3)7-5-12/h4-7,9,20-21H,8H2,1-3H3 C17474 cpd17603 MNXM65591 Ophiopogonanone A Ophiopogonanone A C18H16O6 null ModelSEED 0 1 0 null 0 null null null null null O=C1[CH](COc2c1c(O)c(c(c2)O)C)Cc1ccc2c(c1)OCO2 QBRLTNYECODTFP-UHFFFAOYSA-N 81117 InChI=1S/C18H16O6/c1-9-12(19)6-15-16(17(9)20)18(21)11(7-22-15)4-10-2-3-13-14(5-10)24-8-23-13/h2-3,5-6,11,19-20H,4,7-8H2,1H3 C17475 cpd17604 MNXM65892 Osthenol-7-O-beta-D-gentiobioside Osthenol-7-O-beta-D-gentiobioside C26H34O13 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc4c(c3CC=C(C)C)oc(=O)cc4)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O LCNBLLDTRINYAW-NXEOTYAVSA-N 81118 InChI=1S/C26H34O13/c1-11(2)3-6-13-14(7-4-12-5-8-17(28)39-24(12)13)36-26-23(34)21(32)19(30)16(38-26)10-35-25-22(33)20(31)18(29)15(9-27)37-25/h3-5,7-8,15-16,18-23,25-27,29-34H,6,9-10H2,1-2H3/t15-,16-,18-,19-,20+,21+,22-,23-,25-,26-/m1/s1 C17476 cpd17605 MNXM48465 D-Galacturonic acid calcium salt D-Galacturonic acid calcium salt C12H18CaO14 null ModelSEED 0 1 0 null 0 null null null null null O=C[C@@H]([C@H]([C@H]([C@@H](C(=O)O[Ca]OC(=O)[C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O)O)O)O)O ILJIJWPWFKABMW-PDCYBDDKSA-L 81119 InChI=1S/2C6H10O7.Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*1-5,8-11H,(H,12,13);/q;;+2/p-2/t2*2-,3+,4+,5-;/m00./s1 C17477 cpd17606 MNXM153099 Calcium oxalate Calcium oxalate C2CaO4 null ModelSEED 0 1 0 null 0 null null null null null [O-]C(=O)C(=O)[O-].[Ca] QXDMQSPYEZFLGF-UHFFFAOYSA-L 60579 InChI=1S/C2H2O4.Ca/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2 C17478 cpd17607 MNXM53873 Fraxidin Fraxidin C11H10O5 null ModelSEED 0 1 0 null 0 null null null null null COc1c(OC)cc2c(c1O)oc(=O)cc2 QNFBKOHHLAWWTC-UHFFFAOYSA-N 81120 InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)9(13)11(7)15-2/h3-5,13H,1-2H3 C17479 cpd17608 MNXM57947 Isofraxidin Isofraxidin C11H10O5 null ModelSEED 0 1 0 null 0 null null null null null COc1c(O)c(OC)cc2c1oc(=O)cc2 HOEVRHHMDJKUMZ-UHFFFAOYSA-N 81121 InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3 C17480 cpd17609 MNXM30281 (-)-Deltoin (-)-Deltoin C19H20O5 null ModelSEED 0 1 0 null 0 null null null null null C/C=C(/C(=O)OC([C@H]1Oc2c(C1)cc1c(c2)oc(=O)cc1)(C)C)\C HHNCJFKRMZDTHW-WQRDJFRPSA-N 81122 InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)16-9-13-8-12-6-7-17(20)23-14(12)10-15(13)22-16/h5-8,10,16H,9H2,1-4H3/b11-5+/t16-/m0/s1 C17482 cpd17610 MNXM55905 Hamaudol Hamaudol C15H16O5 null ModelSEED 0 1 0 null 0 null null null null null Cc1cc(=O)c2c(o1)cc1c(c2O)C[C@@H](C(O1)(C)C)O VOTLUFSYIRHICX-LBPRGKRZSA-N 81123 InChI=1S/C15H16O5/c1-7-4-9(16)13-11(19-7)6-10-8(14(13)18)5-12(17)15(2,3)20-10/h4,6,12,17-18H,5H2,1-3H3/t12-/m0/s1 C17483 cpd17611 MNXM81731 sec-o-Glucosylhamaudol sec-o-Glucosylhamaudol C21H26O10 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](O[C@H]2Cc3c(OC2(C)C)cc2c(c3O)c(=O)cc(o2)C)[C@@H]([C@H]([C@@H]1O)O)O QVUPQEXKTXSMKX-JJDILSOYSA-N 81124 InChI=1S/C21H26O10/c1-8-4-10(23)15-12(28-8)6-11-9(16(15)24)5-14(21(2,3)31-11)30-20-19(27)18(26)17(25)13(7-22)29-20/h4,6,13-14,17-20,22,24-27H,5,7H2,1-3H3/t13-,14+,17-,18+,19-,20+/m1/s1 C17484 cpd17612 MNXM47717 Coryneine Coryneine C11H18NO2 null ModelSEED 0 1 0 null 0 null null null null null Oc1ccc(cc1O)CC[N+](C)(C)C VDTBORSEFUUDTP-UHFFFAOYSA-O 81125 InChI=1S/C11H17NO2/c1-12(2,3)7-6-9-4-5-10(13)11(14)8-9/h4-5,8H,6-7H2,1-3H3,(H-,13,14)/p+1 C17486 cpd17613 MNXM101738 Platycodin C Platycodin C C59H94O29 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H](C2(CO)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)OC(=O)C)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O SDKXNUPDGQJUHA-ACRKBEDHSA-N 70437 InChI=1S/C59H94O29/c1-24-41(84-47-39(73)42(30(67)19-78-47)85-51-45(75)58(77,22-63)23-80-51)43(82-25(2)64)40(74)49(81-24)86-44-35(69)29(66)18-79-50(44)88-52(76)59-13-12-53(3,4)14-27(59)26-8-9-32-54(5)15-28(65)46(87-48-38(72)37(71)36(70)31(17-60)83-48)57(20-61,21-62)33(54)10-11-55(32,6)56(26,7)16-34(59)68/h8,24,27-51,60-63,65-75,77H,9-23H2,1-7H3/t24-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+,37-,38+,39+,40+,41-,42-,43-,44+,45-,46-,47-,48-,49-,50-,51-,54+,55+,56+,58+,59+/m0/s1 C17487 cpd17614 MNXM54028 Furanogermenone Furanogermenone C15H20O2 null ModelSEED 0 1 0 null 0 null null null null null CC1=CCC[C@H](C)C(=O)Cc2c(C1)occ2C ZLESWHXADLWJPV-VQNWOSHQSA-N HMDB36766 81126 InChI=1S/C15H20O2/c1-10-5-4-6-11(2)14(16)8-13-12(3)9-17-15(13)7-10/h5,9,11H,4,6-8H2,1-3H3/b10-5-/t11-/m0/s1 C17488 cpd17615 MNXM31235 (4S,5S)-(+)-Germacrone 4,5-epoxide (4S,5S)-(+)-Germacrone 4,5-epoxide C15H22O2 null ModelSEED 0 1 0 null 0 null null null null null CC1=CCC[C@]2(C)O[C@H]2CC(=C(C)C)C(=O)C1 DWGVRYKQVZGSIB-ZRDDCUNGSA-N 81127 InChI=1S/C15H22O2/c1-10(2)12-9-14-15(4,17-14)7-5-6-11(3)8-13(12)16/h6,14H,5,7-9H2,1-4H3/b11-6-/t14-,15-/m0/s1 C17489 cpd17616 MNXM89335 Zedoarol Zedoarol C15H18O3 null ModelSEED 0 1 0 null 0 null null null null null C=C1Cc2occ(c2C(=O)[C@]2([C@H]1CC[C@@H]2C)O)C CKDRPCYJCDMPFO-PGUXBMHVSA-N HMDB38202 81128 InChI=1S/C15H18O3/c1-8-6-12-13(9(2)7-18-12)14(16)15(17)10(3)4-5-11(8)15/h7,10-11,17H,1,4-6H2,2-3H3/t10-,11-,15-/m0/s1 C17490 cpd17617 MNXM33346 13-Hydroxygermacrone 13-Hydroxygermacrone C15H22O2 null ModelSEED 0 1 0 null 0 null null null null null OC/C(=C\1/CC=C(C)CCC=C(CC1=O)C)/C OYONKNQJEXRUQZ-PQDRPWSESA-N 81129 InChI=1S/C15H22O2/c1-11-5-4-6-12(2)9-15(17)14(8-7-11)13(3)10-16/h6-7,16H,4-5,8-10H2,1-3H3/b11-7+,12-6-,14-13- C17491 cpd17618 MNXM47920 Curcumenone Curcumenone C15H22O2 null ModelSEED 0 1 0 null 0 null null null null null CC(=O)CC[C@@H]1[C@@H]2[C@@]1(C)CC(=O)C(=C(C)C)C2 HUZJLWLCLJEXEL-NFAWXSAZSA-N HMDB33253 81130 InChI=1S/C15H22O2/c1-9(2)11-7-13-12(6-5-10(3)16)15(13,4)8-14(11)17/h12-13H,5-8H2,1-4H3/t12-,13-,15+/m1/s1 C17492 cpd17619 MNXM47921 Curdione Curdione C15H24O2 null ModelSEED 0 1 0 null 0 null null null null null CC1=CCC[C@H](C)C(=O)C[C@H](C(=O)C1)C(C)C KDPFMRXIVDLQKX-ISGXEFFDSA-N HMDB34714 81131 InChI=1S/C15H24O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,10,12-13H,5,7-9H2,1-4H3/b11-6-/t12-,13-/m0/s1 C17493 cpd17620 MNXM88327 Turmerone Turmerone C15H22O null ModelSEED 0 1 0 null 0 null null null null null CC(=CC(=O)C[C@@H](C1=CCC(=CC1)C)C)C FZPYMZUVXJUAQA-ZDUSSCGKSA-N 81132 InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,8-9,13H,6-7,10H2,1-4H3/t13-/m0/s1 C17494 cpd17621 MNXM39780 (8)-Gingerol (8)-Gingerol C19H30O4 null ModelSEED 0 1 0 null 0 null null null null null CCCCCCC[C@@H](CC(=O)CCc1ccc(c(c1)OC)O)O BCIWKKMTBRYQJU-INIZCTEOSA-N 81133 InChI=1S/C19H30O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,16,20,22H,3-9,11,14H2,1-2H3/t16-/m0/s1 C17495 cpd17622 MNXM30409 (10)-Gingerol (10)-Gingerol C21H34O4 null ModelSEED 0 1 0 null 0 null null null null null CCCCCCCCC[C@@H](CC(=O)CCc1ccc(c(c1)OC)O)O AIULWNKTYPZYAN-SFHVURJKSA-N 81134 InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18,22,24H,3-11,13,16H2,1-2H3/t18-/m0/s1 C17496 cpd17623 MNXM89401 Zingerone Zingerone C11H14O3 null ModelSEED 0 1 0 null 0 null null null null null COc1cc(CCC(=O)C)ccc1O OJYLAHXKWMRDGS-UHFFFAOYSA-N HMDB32590 68657 InChI=1S/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3 C17497 cpd17624 MNXM54198 Galanolactone Galanolactone C20H30O3 null ModelSEED 0 1 0 null 0 null null null null null O=C1OCC/C/1=C\C[C@H]1[C@]2(CC[C@@H]3[C@]1(C)CCCC3(C)C)OC2 MBPTXJNHCBXMBP-SDIIOJARSA-N HMDB37523 81135 InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)15(18)7-11-20(13-23-20)16(19)6-5-14-8-12-22-17(14)21/h5,15-16H,4,6-13H2,1-3H3/b14-5+/t15-,16+,19-,20+/m0/s1 C17498 cpd17625 MNXM64994 Notopterol Notopterol C21H22O5 null ModelSEED 0 1 0 null 0 null null null null null C/C(=C\COc1c2ccoc2cc2c1ccc(=O)o2)/C[CH](C=C(C)C)O BKIACVAZUKISOR-MKMNVTDBSA-N 81136 InChI=1S/C21H22O5/c1-13(2)10-15(22)11-14(3)6-8-25-21-16-4-5-20(23)26-19(16)12-18-17(21)7-9-24-18/h4-7,9-10,12,15,22H,8,11H2,1-3H3/b14-6+ C17499 cpd17626 MNXM2793 6-Iminocyclohexa-2,4-dienone 1,2-Benzoquinone monoimine C6H5NO null ModelSEED 0 1 0 null 0 null null null null null N=C1C=CC=CC1=O PEARLFKWERPXDA-UHFFFAOYSA-N 55409 InChI=1S/C6H5NO/c7-5-3-1-2-4-6(5)8/h1-4,7H C17500 CPD-14152 cpd17627 MNXM48271 Cyperotundone Cyperenone C15H22O null ModelSEED 0 1 0 null 0 null null null null null O=C1CC23C(=C1C)C[CH](C3(C)C)CC[CH]2C GIGKXOAUYMWORB-UHFFFAOYSA-N HMDB36578 81137 InChI=1S/C15H22O/c1-9-5-6-11-7-12-10(2)13(16)8-15(9,12)14(11,3)4/h9,11H,5-8H2,1-4H3 C17501 cpd17628 MNXM82928 Sugetriol Sugetriol C15H24O3 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1CC23C(=C1C)[C@H]([C@H](C3(C)C)C[C@@H]([C@H]2C)O)O VHGXIMBEBNQFKD-FVBIHALLSA-N 81138 InChI=1S/C15H24O3/c1-7-11(17)6-15-8(2)10(16)5-9(14(15,3)4)13(18)12(7)15/h8-11,13,16-18H,5-6H2,1-4H3/t8-,9-,10+,11+,13+,15?/m1/s1 C17502 cpd17629 MNXM47352 Cnidilin Cnidilin C17H16O5 null ModelSEED 0 1 0 null 0 null null null null null COc1c2occc2c(c2c1oc(=O)cc2)OCC=C(C)C NNDOCYLWULORAM-UHFFFAOYSA-N 81139 InChI=1S/C17H16O5/c1-10(2)6-8-20-14-11-4-5-13(18)22-16(11)17(19-3)15-12(14)7-9-21-15/h4-7,9H,8H2,1-3H3 C17503 cpd17630 MNXM82924 Sugeonol Sugeonol C15H22O2 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1[C@H]2CC[C@H](C3(C1=C(C)C(=O)C3)C2(C)C)C BOBZQUWDNGGBHD-PYXYLQBXSA-N HMDB41036 81140 InChI=1S/C15H22O2/c1-8-5-6-10-13(17)12-9(2)11(16)7-15(8,12)14(10,3)4/h8,10,13,17H,5-7H2,1-4H3/t8-,10-,13+,15?/m1/s1 C17504 cpd17631 MNXM13445 Cyperene Cyperene C15H24 null ModelSEED 0 1 0 null 0 null null null null null CC1=C2C[CH]3C(C2(CC1)[CH](C)CC3)(C)C RTBLDXVIGWSICW-UHFFFAOYSA-N HMDB36004 81141 InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h11-12H,5-9H2,1-4H3 C17505 CPD-8812 cpd17632 MNXM82926 Sugeonyl acetate Sugeonyl acetate C17H24O3 null ModelSEED 0 1 0 null 0 null null null null null CC(=O)O[C@H]1[C@H]2CC[C@H](C3(C1=C(C)C(=O)C3)C2(C)C)C FHGRIGPOCXOGPU-LUBMOKJXSA-N 81142 InChI=1S/C17H24O3/c1-9-6-7-12-15(20-11(3)18)14-10(2)13(19)8-17(9,14)16(12,4)5/h9,12,15H,6-8H2,1-5H3/t9-,12-,15+,17?/m1/s1 C17506 cpd17633 MNXM67512 Palmatoside G Palmatoside G C25H32O10 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](OC[C@]23CC[C@@H]4[C@@]([C@@H]3CC=CC2=O)(C)C[C@H](OC4=O)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O YROXDMYKXGMKSM-YUOSKFACSA-N 81143 InChI=1S/C25H32O10/c1-24-9-15(13-6-8-32-11-13)34-22(31)14(24)5-7-25(17(24)3-2-4-18(25)27)12-33-23-21(30)20(29)19(28)16(10-26)35-23/h2,4,6,8,11,14-17,19-21,23,26,28-30H,3,5,7,9-10,12H2,1H3/t14-,15-,16+,17-,19+,20-,21+,23+,24+,25-/m0/s1 C17507 cpd17634 MNXM57878 Isocolumbin Isocolumbin C20H22O6 null ModelSEED 0 1 0 null 0 null null null null null O=C1O[C@H](C[C@]2([C@H]1CC[C@]1([C@@H]2[C@H]2C=C[C@@]1(O)C(=O)O2)C)C)c1cocc1 AALLCALQGXXWNA-VBFYFJBNSA-N HMDB36837 81144 InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13-,14+,15+,18-,19-,20+/m0/s1 C17508 cpd17635 MNXM13039 Thymine dimer T-T dimer C30H44N4O25P4R2 null ModelSEED 0 1 0 null 0 null null null null null *[C@H]1C[C@@H]([C@H](O1)COP(=O)([O-])[O-])OP(=O)(OC[C@H]1O[C@@H]2C[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](N3[C@@H]4[C@@H]5N2C(=O)NC(=O)[C@@]5([C@]4(C)C(=O)NC3=O)C)C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)*)[O-])[O-] 81145 C17509 cpd17636 MNXM13199 Two thymine residues (in DNA) Two thymine residues (in DNA) C30H44N4O25P4R2 null ModelSEED 0 1 0 null 0 null null null null null *[C@H]1C[C@@H]([C@H](O1)COP(=O)([O-])[O-])OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)*)[O-])n1cc(C)c(=O)[nH]c1=O)[O-])n1cc(C)c(=O)[nH]c1=O)[O-] 81146 C17510 cpd17637 MNXM63862 N-Methylanthranilamide N-Methylanthranilamide C8H10N2O null ModelSEED 0 1 0 null 0 null null null null null CNC(=O)c1ccccc1N KIMWOULVHFLJIU-UHFFFAOYSA-N 81147 InChI=1S/C8H10N2O/c1-10-8(11)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3,(H,10,11) C17512 cpd17638 MNXM3929 trans-Crocetin (beta-D-glucosyl) (beta-D-gentibiosyl) ester trans-Crocetin (beta-D-glucosyl) (beta-D-gentibiosyl) ester C38H54O19 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)\C)\C)/C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O CZSBHMFVVLYIQQ-DRVLGOCHSA-N 62771 InChI=1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9+,19-10+,20-13+,21-14+/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,36-,37+,38+/m1/s1 C17513 CPD-8665 cpd17639 MNXM37684 4-o-Galloylbergenin 4-o-Galloylbergenin C21H20O13 null ModelSEED 0 1 0 null 0 null null null null null OC[CH]1O[CH]2[CH]([CH]([CH]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1c2c(O)c(c(c1)O)OC QKSHSFQTWCKTFV-UHFFFAOYSA-N 81148 InChI=1S/C21H20O13/c1-31-16-10(25)4-7-12(15(16)28)17-19(34-21(7)30)18(14(27)11(5-22)32-17)33-20(29)6-2-8(23)13(26)9(24)3-6/h2-4,11,14,17-19,22-28H,5H2,1H3 C17514 cpd17640 MNXM45454 Capsi-amide CAP-A C17H35NO null ModelSEED 0 1 0 null 0 null null null null null CC(CCCCCCCCCCCCNC(=O)C)C AMLDBWWQKYLAHJ-UHFFFAOYSA-N HMDB40940 81149 InChI=1S/C17H35NO/c1-16(2)14-12-10-8-6-4-5-7-9-11-13-15-18-17(3)19/h16H,4-15H2,1-3H3,(H,18,19) C17515 cpd17641 MNXM45456 Capsianside A Capsianside A C76H124O33 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](O[C@@](CC/C=C(/CC/C=C(/CC/C=C(\CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3OC(=O)/C(=C/[C@@H](C/C(=C/CC/C(=C/CC[C@](O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)(C=C)C)/C)/C)O)/C)O)O)[C@H]([C@@H]([C@H]2O)O)O)O)/C)\C)\C)(C=C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O KUPGGXGLYVOMMG-LABPGZLUSA-N HMDB34044 81150 InChI=1S/C76H124O33/c1-13-75(11,108-72-63(94)57(88)53(84)47(33-78)102-72)28-18-26-39(5)22-16-24-40(6)30-45(80)31-42(8)68(96)105-66-59(90)50(81)43(9)100-73(66)98-36-49-55(86)58(89)62(93)71(104-49)106-65-51(82)44(10)99-69(64(65)95)97-35-41(7)25-17-23-37(3)20-15-21-38(4)27-19-29-76(12,14-2)109-74-67(60(91)54(85)48(34-79)103-74)107-70-61(92)56(87)52(83)46(32-77)101-70/h13-14,20,24-27,31,43-67,69-74,77-95H,1-2,15-19,21-23,28-30,32-36H2,3-12H3/b37-20+,38-27+,39-26+,40-24+,41-25-,42-31+/t43-,44-,45+,46+,47+,48+,49+,50-,51-,52+,53+,54+,55+,56-,57-,58-,59+,60-,61+,62+,63+,64+,65+,66+,67+,69+,70-,71-,72-,73+,74-,75+,76+/m0/s1 C17516 cpd17642 MNXM44178 beta-Terpineol beta-Terpineol C10H18O null ModelSEED 0 1 0 null 0 null null null null null CC(=C)[CH]1CCC(CC1)(C)O RUJPNZNXGCHGID-UHFFFAOYSA-N HMDB36996 132899 InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h9,11H,1,4-7H2,2-3H3 C17517 cpd17643 MNXM54332 gamma-Terpineol gamma-Terpineol C10H18O null ModelSEED 0 1 0 null 0 null null null null null CC(=C1CCC(CC1)(C)O)C NNRLDGQZIVUQTE-UHFFFAOYSA-N HMDB36993 81151 InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h11H,4-7H2,1-3H3 C17518 cpd17644 MNXM41713 Amaroswerin Amaroswerin C29H30O14 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@]([C@H]2C=C)(O)CCOC3=O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c(O)cc(cc1c1cccc(c1)O)O UZYZCCWBBBCDAD-WCYQFIIKSA-N 81152 InChI=1S/C29H30O14/c1-2-17-27(40-12-18-25(36)39-7-6-29(17,18)38)43-28-24(23(35)22(34)20(11-30)41-28)42-26(37)21-16(9-15(32)10-19(21)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,17,20,22-24,27-28,30-35,38H,1,6-7,11H2/t17-,20+,22+,23-,24+,27-,28-,29+/m0/s1 C17519 cpd17645 MNXM33153 11-o-Galloylbergenin 11-o-Galloylbergenin C21H20O13 null ModelSEED 0 1 0 null 0 null null null null null COc1c(O)cc2c(c1O)[CH]1O[CH](COC(=O)c3cc(O)c(c(c3)O)O)[CH]([CH]([CH]1OC2=O)O)O CDRRULDABVKKHU-UHFFFAOYSA-N 81153 InChI=1S/C21H20O13/c1-31-17-10(24)4-7-12(15(17)27)18-19(34-21(7)30)16(28)14(26)11(33-18)5-32-20(29)6-2-8(22)13(25)9(23)3-6/h2-4,11,14,16,18-19,22-28H,5H2,1H3 C17520 cpd17646 MNXM60998 Mallotinic acid Mallotinic acid C34H26O23 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]1[C@H]([C@@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(Oc1c(cc(c(c1[O-])O)O)C(=O)[O-])c(c3O)O)O)O AJIFASHLGBHDDS-GEFDNOIESA-K 81154 InChI=1S/C34H26O23/c35-11-1-7(2-12(36)19(11)39)31(50)57-34-27(47)29-23(43)16(55-34)6-53-32(51)8-3-13(37)20(40)24(44)17(8)18-9(33(52)56-29)5-15(22(42)25(18)45)54-28-10(30(48)49)4-14(38)21(41)26(28)46/h1-5,16,23,27,29,34-47H,6H2,(H,48,49)/p-3/t16-,23-,27-,29+,34+/m1/s1 C17521 cpd17647 MNXM531647 Malloside Malloside C29H44O9 null ModelSEED 0 1 0 null 0 null null null null null O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)C[C@H](O)[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O FYDCQNIOJXHPRM-MLLILYTKSA-N InChI=1S/C29H43O9/c1-14-23(32)24(33)25(34)26(37-14)38-17-6-8-27(2)16(11-17)4-5-19-22(27)20(30)12-28(3)18(7-9-29(19,28)35)15-10-21(31)36-13-15/h10,13-14,16-20,22-26,30,32-35H,4-9,11-12H2,1-3H3/q-1/t14-,16-,17-,18-,19+,20-,22+,23-,24+,25+,26-,27-,28+,29-/m0/s1 cpd17648 MNXM588674 Panoside Panoside C29H44O10 null ModelSEED 0 1 0 null 0 null null null null null OC[C@]12CC[C@@H](C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O DMDHAPKZQQOQHT-YVSZFGASSA-N InChI=1S/C29H43O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-7-28(13-30)16(10-17)3-4-19-22(28)20(31)11-27(2)18(6-8-29(19,27)36)15-9-21(32)37-12-15/h9,12,14,16-20,22-26,30-31,33-36H,3-8,10-11,13H2,1-2H3/q-1/t14-,16-,17-,18-,19+,20-,22+,23-,24+,25+,26-,27+,28+,29-/m0/s1 cpd17649 MNXM47667 Coroglaucigenin-3-o-alpha-L-rhamnopyranoside Coroglaucigenin-3-o-alpha-L-rhamnopyranoside C29H44O9 null ModelSEED 0 1 0 null 0 null null null null null OC[C@]12CC[C@@H](C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OKRVYPQDHSVWAK-GXMITZSZSA-N 81157 InChI=1S/C29H43O9/c1-15-23(32)24(33)25(34)26(37-15)38-18-5-9-28(14-30)17(12-18)3-4-21-20(28)6-8-27(2)19(7-10-29(21,27)35)16-11-22(31)36-13-16/h11,13,15,17-21,23-26,30,32-35H,3-10,12,14H2,1-2H3/q-1/t15-,17-,18-,19+,20-,21+,23-,24+,25+,26-,27+,28+,29-/m0/s1 C17524 cpd17650 MNXM47675 Corotoxigenin-3-o-alpha-L-rhamnopyranoside Corotoxigenin-3-o-alpha-L-rhamnopyranoside C29H42O9 null ModelSEED 0 1 0 null 0 null null null null null O=C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O XJCJVCDJIZJTJR-GXMITZSZSA-N 81158 InChI=1S/C29H41O9/c1-15-23(32)24(33)25(34)26(37-15)38-18-5-9-28(14-30)17(12-18)3-4-21-20(28)6-8-27(2)19(7-10-29(21,27)35)16-11-22(31)36-13-16/h11,13-15,17-21,23-26,32-35H,3-10,12H2,1-2H3/q-1/t15-,17-,18-,19+,20-,21+,23-,24+,25+,26-,27+,28+,29-/m0/s1 C17525 cpd17651 MNXM44543 Boivinide A Boivinide A C36H54O14 null ModelSEED 0 1 0 null 0 null null null null null CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C UQRWJDBUAVGTMW-DXVOJEDXSA-N 81159 InChI=1S/C36H53O14/c1-17-30(50-32-28(42)27(41)26(40)24(14-37)49-32)31(45-3)29(43)33(47-17)48-20-6-10-35(16-38)19(13-20)4-5-23-22(35)7-9-34(2)21(8-11-36(23,34)44)18-12-25(39)46-15-18/h12,15-17,19-24,26-33,37,40-44H,4-11,13-14H2,1-3H3/q-1/t17-,19+,20+,21-,22+,23-,24-,26-,27+,28-,29-,30+,31-,32+,33+,34-,35-,36+/m1/s1 C17526 cpd17652 MNXM80672 Rengyol Rengyol C8H16O3 null ModelSEED 0 1 0 null 0 null null null null null OCC[C@]1(O)CC[C@H](CC1)O TWORTZAXDSRCIT-OCAPTIKFSA-N 81160 InChI=1S/C8H16O3/c9-6-5-8(11)3-1-7(10)2-4-8/h7,9-11H,1-6H2/t7-,8+ C17527 cpd17653 MNXM44119 beta-Hydroxyacteoside beta-Hydroxyacteoside C29H36O16 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](OC[CH](c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O XDAXWJHQKZRSEY-XHJPSFMXSA-N 81161 InChI=1S/C29H36O16/c1-12-22(37)23(38)24(39)29(42-12)45-27-25(40)28(41-11-19(35)14-4-6-16(32)18(34)9-14)43-20(10-30)26(27)44-21(36)7-3-13-2-5-15(31)17(33)8-13/h2-9,12,19-20,22-35,37-40H,10-11H2,1H3/b7-3+/t12-,19?,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1 C17528 cpd17654 MNXM30338 (-)-Pinoresinol glucoside (-)-Pinoresinol glucoside C26H32O11 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O QLJNETOQFQXTLI-JKUDBEEXSA-N 81162 InChI=1S/C26H32O11/c1-32-18-7-12(3-5-16(18)28)24-14-10-35-25(15(14)11-34-24)13-4-6-17(19(8-13)33-2)36-26-23(31)22(30)21(29)20(9-27)37-26/h3-8,14-15,20-31H,9-11H2,1-2H3/t14-,15-,20-,21-,22+,23-,24+,25+,26-/m1/s1 C17529 cpd17655 MNXM61829 Methyl acetate Devoton C3H6O2 null ModelSEED 0 1 0 null 0 null null null null null COC(=O)C KXKVLQRXCPHEJC-UHFFFAOYSA-N HMDB31523 77700 InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3 C17530 METHYL-ACETATE cpd17656 MNXM77042 Plantagoside Plantagoside C21H22O12 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](Oc2cc(cc(c2O)O)[C@@H]2CC(=O)c3c(O2)cc(cc3O)O)[C@@H]([C@H]([C@@H]1O)O)O SNFFBROYEDWRGB-NHXQFOETSA-N 81163 InChI=1S/C21H22O12/c22-6-15-18(28)19(29)20(30)21(33-15)32-14-2-7(1-11(26)17(14)27)12-5-10(25)16-9(24)3-8(23)4-13(16)31-12/h1-4,12,15,18-24,26-30H,5-6H2/t12-,15+,18+,19-,20+,21+/m0/s1 C17531 cpd17657 MNXM61977 Metoxadiazone Metoxadiazone C10H10N2O4 null ModelSEED 0 1 0 null 0 null null null null null COc1nn(c(=O)o1)c1ccccc1OC LTMQQEMGRMBUSL-UHFFFAOYSA-N 81164 InChI=1S/C10H10N2O4/c1-14-8-6-4-3-5-7(8)12-10(13)16-9(11-12)15-2/h3-6H,1-2H3 C17532 cpd17658 MNXM54275 Gambirtannine Gambirtannine C21H18N2O2 null ModelSEED 0 1 0 null 0 null null null null null COC(=O)c1cccc2c1C=C1N(C2)CCc2c1[nH]c1c2cccc1 XXMFILHAOYZMSG-UHFFFAOYSA-N 81165 InChI=1S/C21H18N2O2/c1-25-21(24)16-7-4-5-13-12-23-10-9-15-14-6-2-3-8-18(14)22-20(15)19(23)11-17(13)16/h2-8,11,22H,9-10,12H2,1H3 C17533 cpd17659 MNXM48257 Cylindrin Cylindrin C31H52O null ModelSEED 0 1 0 null 0 null null null null null CO[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@H]1C2=CC[C@]2([C@@]1(C)CC[C@@]1([C@@H]2CC[C@H]1C(C)C)C)C)C MRNPHCMRIQYRFU-UWAWSDATSA-N 81166 InChI=1S/C31H52O/c1-20(2)21-10-13-25-29(21,6)18-19-30(7)23-11-12-24-27(3,4)26(32-9)15-16-28(24,5)22(23)14-17-31(25,30)8/h14,20-21,23-26H,10-13,15-19H2,1-9H3/t21-,23+,24-,25-,26-,28+,29-,30-,31+/m0/s1 C17534 cpd17660 MNXM723606 Aplotaxene Aplotaxene C17H28 null ModelSEED 0 1 0 null 0 null null null null null C=CCCCCC/C=C\C/C=C\C/C=C\CC JXRNMQDTJAQLAQ-UTZXOHNXSA-N 81167 InChI=1S/C17H28/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,6,8,12,14-15,17H,1,4-5,7,9-11,13,16H2,2H3/b8-6-,14-12-,17-15- C17535 CPD-14251 cpd17661 MNXM82038 Sibiricoside A Sibiricoside A C57H94O28 null ModelSEED 0 1 0 null 0 null null null null null OC[CH]1O[CH](O[CH]2CCC3(C(=CC[CH]4[CH]3CCC3([CH]4C[CH]4[CH]3[CH](C)C(O4)(OC)CC[CH](CO[CH]3O[CH](CO)[CH]([CH]([CH]3O)O)O)C)C)C2)C)[CH]([CH]([CH]1O[CH]1O[CH](CO)[CH]([CH]([CH]1O[CH]1O[CH](CO)[CH]([CH]([CH]1O)O)O)O[CH]1OC[CH]([CH]([CH]1O)O)O)O)O)O OTWKACNCVAYEGM-UHFFFAOYSA-N 81168 InChI=1S/C57H94O28/c1-22(20-75-50-44(71)40(67)37(64)31(16-58)78-50)8-13-57(74-5)23(2)35-30(85-57)15-28-26-7-6-24-14-25(9-11-55(24,3)27(26)10-12-56(28,35)4)77-52-46(73)42(69)47(34(19-61)81-52)82-54-49(84-53-45(72)41(68)38(65)32(17-59)79-53)48(39(66)33(18-60)80-54)83-51-43(70)36(63)29(62)21-76-51/h6,22-23,25-54,58-73H,7-21H2,1-5H3 C17536 cpd17662 MNXM82039 Sibiricoside B Sibiricoside B C50H80O24 null ModelSEED 0 1 0 null 0 null null null null null OC[CH]1O[CH](O[CH]2CCC3(C(=CC[CH]4[CH]3CCC3(C4(O)C[CH]4[CH]3[CH](C)C3(O4)OC[CH](C[CH]3O)C)C)C2)C)[CH]([CH]([CH]1O[CH]1O[CH](CO)[CH]([CH]([CH]1O[CH]1O[CH](CO)[CH]([CH]([CH]1O)O)O)O[CH]1OC[CH]([CH]([CH]1O)O)O)O)O)O QURPLLAPNURGHG-UHFFFAOYSA-N 81169 InChI=1S/C50H80O24/c1-19-11-30(55)50(66-17-19)20(2)31-26(74-50)13-49(64)24-6-5-21-12-22(7-9-47(21,3)23(24)8-10-48(31,49)4)67-44-39(63)36(60)40(29(16-53)70-44)71-46-42(73-45-38(62)35(59)33(57)27(14-51)68-45)41(34(58)28(15-52)69-46)72-43-37(61)32(56)25(54)18-65-43/h5,19-20,22-46,51-64H,6-18H2,1-4H3 C17537 cpd17663 MNXM46786 Cimigenol Cimigenol C30H48O5 null ModelSEED 0 1 0 null 0 null null null null null C[C@@H]1C[C@H]2O[C@@]3([C@H]1[C@@]1(C)CC[C@@]45[C@H]([C@@]1([C@H]3O)C)CC[C@@H]1[C@]5(C4)CC[C@@H](C1(C)C)O)O[C@@H]2C(O)(C)C CNBHUROFMYCHGI-IEUUZZHOSA-N 37777 InChI=1S/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3/t16-,17-,18+,19+,20+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1 C17538 cpd17664 MNXM46290 Chikusetsusaponin III Chikusetsusaponin III C47H80O17 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O ZICDJKZDHVLVOD-HUGMCNGHSA-N 81170 InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,58)23-11-16-46(7)31(23)24(49)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)63-42-39(64-41-38(57)35(54)33(52)26(19-48)61-41)36(55)34(53)27(62-42)21-60-40-37(56)32(51)25(50)20-59-40/h10,23-42,48-58H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,44-,45+,46+,47-/m0/s1 C17539 cpd17665 MNXM103737 Chikusetsusaponin IV Araloside A C47H74O18 null ModelSEED 0 1 0 null 0 null null null null null OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)C)C(=O)[O-] KQSFNXMDCOFFGW-GNDIVNLPSA-M HMDB34535 67975 InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-33(55)30(52)28(50)23(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)31(53)35(36(64-40)37(57)58)63-38-32(54)29(51)24(20-49)60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/p-1/t22-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33+,34+,35-,36-,38-,39-,40+,44-,45+,46+,47-/m0/s1 C17540 cpd17666 MNXM5983 Und-PP-MurNAc-(GlcNAc)-L-Ala-D-isoglutaminyl-L-Lys-(Gly)-D-Ala-D-Ala Und-PP-MurNAc-(GlcNAc)-L-Ala-D-isoglutaminyl-L-Lys-(Gly)-D-Ala-D-Ala C96H160N10O26P2 null ModelSEED 0 1 0 null 0 null null null null null [NH3+]CC(=O)NCCCC[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)CO)OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])C)C VCKYTGCICDTHCU-OQUIGZRYSA-L 62232;62234 InChI=1S/C96H160N10O26P2/c1-60(2)31-21-32-61(3)33-22-34-62(4)35-23-36-63(5)37-24-38-64(6)39-25-40-65(7)41-26-42-66(8)43-27-44-67(9)45-28-46-68(10)47-29-48-69(11)49-30-50-70(12)54-56-126-133(122,123)132-134(124,125)131-96-84(104-76(18)110)88(87(80(59-108)129-96)130-95-83(103-75(17)109)86(114)85(113)79(58-107)128-95)127-74(16)92(118)100-72(14)91(117)106-77(89(98)115)52-53-81(111)105-78(51-19-20-55-99-82(112)57-97)93(119)101-71(13)90(116)102-73(15)94(120)121/h31,33,35,37,39,41,43,45,47,49,54,71-74,77-80,83-88,95-96,107-108,113-114H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-59,97H2,1-18H3,(H2,98,115)(H,99,112)(H,100,118)(H,101,119)(H,102,116)(H,103,109)(H,104,110)(H,105,111)(H,106,117)(H,120,121)(H,122,123)(H,124,125)/p-2/b61-33+,62-35+,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-54-/t71-,72+,73-,74-,77-,78+,79-,80-,83-,84-,85-,86-,87-,88-,95+,96-/m1/s1 C17541 CPD-12242 cpd17667 MNXM165231 Und-PP-MurNAc-(GlcNAc)-L-Ala-D-isoglutaminyl-L-Lys-(Gly)3-D-Ala-D-Ala Und-PP-MurNAc-(GlcNAc)-L-Ala-D-isoglutaminyl-L-Lys-(Gly)3-D-Ala-D-Ala C100H166N12O28P2 null ModelSEED 0 1 0 null 0 null null null null null [NH3+]CC(=O)NCC(=O)NCC(=O)NCCCC[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)CO)OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])C)C IHRUXPZJMOQNMD-JUFGKSSKSA-I InChI=1S/C100H166N12O28P2/c1-62(2)31-21-32-63(3)33-22-34-64(4)35-23-36-65(5)37-24-38-66(6)39-25-40-67(7)41-26-42-68(8)43-27-44-69(9)45-28-46-70(10)47-29-48-71(11)49-30-50-72(12)54-56-134-141(130,131)140-142(132,133)139-100-88(110-78(18)116)92(91(82(61-114)137-100)138-99-87(109-77(17)115)90(122)89(121)81(60-113)136-99)135-76(16)96(126)106-74(14)95(125)112-79(93(102)123)52-53-83(117)111-80(97(127)107-73(13)94(124)108-75(15)98(128)129)51-19-20-55-103-85(119)58-105-86(120)59-104-84(118)57-101/h31,33,35,37,39,41,43,45,47,49,54,73-76,79-82,87-92,99-100,113-114,121-122H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-61,101H2,1-18H3,(H2,102,123)(H,103,119)(H,104,118)(H,105,120)(H,106,126)(H,107,127)(H,108,124)(H,109,115)(H,110,116)(H,111,117)(H,112,125)(H,128,129)(H,130,131)(H,132,133)/p-5/b63-33+,64-35+,65-37-,66-39-,67-41-,68-43-,69-45-,70-47-,71-49-,72-54-/t73-,74+,75-,76-,79-,80+,81-,82-,87-,88-,89-,90-,91-,92-,99+,100-/m1/s1 cpd17668 MNXM103742 Chikusetsusaponin V Ginsenoside Ro C48H76O19 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)[O-])O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NFZYDZXHKFHPGA-QQHDHSITSA-M HMDB34534 67981 InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-35(58)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(33(56)32(55)36(65-41)38(59)60)66-39-34(57)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)/p-1/t22-,23+,24+,25-,26+,27-,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+,39-,40-,41+,45-,46+,47+,48-/m0/s1 C17543 CPD-15576 cpd17669 MNXM46288 Chikusetsusaponin Ia Chikusetsusaponin Ia C41H70O12 null ModelSEED 0 1 0 null 0 null null null null null CC(=CCCC([CH]1CCC2([CH]1[CH](O)C[CH]1C2(C)CC[CH]2C1(C)CC[CH](C2(C)C)O[CH]1O[CH](CO[CH]2OC[CH]([CH]([CH]2O)O)O)[CH]([CH]([CH]1O)O)O)C)(O)C)C DGSOBIYFLJXVQZ-UHFFFAOYSA-N HMDB34994 81171 InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,49)22-11-16-40(7)29(22)23(42)18-27-38(5)15-13-28(37(3,4)26(38)12-17-39(27,40)6)53-36-34(48)32(46)31(45)25(52-36)20-51-35-33(47)30(44)24(43)19-50-35/h10,22-36,42-49H,9,11-20H2,1-8H3 C17544 cpd17670 MNXM103736 Chikusetsusaponin Ib Chikusetsusaponin Ib C47H74O18 null ModelSEED 0 1 0 null 0 null null null null null OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)[O-])C)C)C(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O CGEOMQZMNZQKNQ-GNDIVNLPSA-M 67982;81172 InChI=1S/C47H74O18/c1-42(2)14-16-47(41(58)59)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)31(53)35(63-38-32(54)29(51)24(20-49)60-38)36(64-40)37(57)65-39-33(55)30(52)28(50)23(19-48)61-39/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,58,59)/p-1/t22-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33+,34+,35-,36-,38-,39-,40+,44-,45+,46+,47-/m0/s1 C17545 cpd17671 MNXM40485 Akeboside Stf Akeboside Stf C47H76O17 null ModelSEED 0 1 0 null 0 null null null null null OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)[O-])C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O BRIHTFKSRHIMNT-SUJUNPSQSA-M 81173 InChI=1S/C47H76O17/c1-22-30(50)33(53)35(55)38(61-22)60-20-26-32(52)34(54)36(56)39(62-26)64-37-31(51)25(49)19-59-40(37)63-29-11-12-43(4)27(44(29,5)21-48)10-13-46(7)28(43)9-8-23-24-18-42(2,3)14-16-47(24,41(57)58)17-15-45(23,46)6/h8,22,24-40,48-56H,9-21H2,1-7H3,(H,57,58)/p-1/t22-,24-,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35+,36+,37+,38+,39-,40-,43-,44-,45+,46+,47-/m0/s1 C17546 cpd17672 MNXM40483 Akeboside Std Akeboside Std C41H66O13 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)[O-])C)C)[C@@H]([C@H]([C@@H]1O)O)O RROGHRHLBLVQSG-UUWFFIQNSA-M 81174 InChI=1S/C41H66O13/c1-36(2)13-15-41(35(49)50)16-14-39(5)21(22(41)17-36)7-8-26-37(3)11-10-27(38(4,20-43)25(37)9-12-40(26,39)6)53-34-32(28(45)23(44)19-51-34)54-33-31(48)30(47)29(46)24(18-42)52-33/h7,22-34,42-48H,8-20H2,1-6H3,(H,49,50)/p-1/t22-,23-,24+,25+,26+,27-,28-,29+,30-,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1 C17547 cpd17673 MNXM40484 Akeboside Ste Akeboside Ste C47H76O16 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1CO[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)[O-])C)C PVIHUXKVGLMWEM-UYGRZQOISA-M 81175 InChI=1S/C47H76O16/c1-22-30(49)33(52)35(54)38(60-22)59-21-26-32(51)34(53)36(55)39(61-26)63-37-31(50)25(48)20-58-40(37)62-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,56,57)/p-1/t22-,24-,25-,26+,27-,28+,29-,30-,31-,32+,33+,34-,35+,36+,37+,38+,39-,40-,44-,45+,46+,47-/m0/s1 C17548 cpd17674 MNXM13229 Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-gamma-D-glutamyl-L-lysyl-(L-alanyl-L-alanyl)-D-alanyl-D-alanine Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-gamma-D-glutamyl-L-lysyl-(L-alanyl-L-alanyl)-D-alanyl-D-alanine C100H166N10O28P2 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCCCNC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)C)C)C)NC(=O)C UHVZHKZFXLAOQF-BMLJGQHCSA-K 81176 InChI=1S/C100H166N10O28P2/c1-61(2)33-23-34-62(3)35-24-36-63(4)37-25-38-64(5)39-26-40-65(6)41-27-42-66(7)43-28-44-67(8)45-29-46-68(9)47-30-48-69(10)49-31-50-70(11)51-32-52-71(12)56-58-132-139(128,129)138-140(130,131)137-100-86(108-79(20)114)90(89(83(60-112)135-100)136-99-85(107-78(19)113)88(117)87(116)82(59-111)134-99)133-77(18)95(122)104-75(16)94(121)110-81(98(126)127)54-55-84(115)109-80(96(123)105-74(15)93(120)106-76(17)97(124)125)53-21-22-57-102-92(119)73(14)103-91(118)72(13)101/h33,35,37,39,41,43,45,47,49,51,56,72-77,80-83,85-90,99-100,111-112,116-117H,21-32,34,36,38,40,42,44,46,48,50,52-55,57-60,101H2,1-20H3,(H,102,119)(H,103,118)(H,104,122)(H,105,123)(H,106,120)(H,107,113)(H,108,114)(H,109,115)(H,110,121)(H,124,125)(H,126,127)(H,128,129)(H,130,131)/p-3/b62-35+,63-37+,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-51-,71-56-/t72-,73-,74+,75-,76+,77+,80-,81+,82+,83+,85+,86+,87+,88+,89+,90+,99-,100+/m0/s1 C17549 cpd17675 MNXM7872 Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-gamma-D-glutamyl-L-lysyl-(L-alanyl)-D-alanyl-D-alanine Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-gamma-D-glutamyl-L-lysyl-(L-alanyl)-D-alanyl-D-alanine C97H161N9O27P2 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCCCNC(=O)[C@@H]([NH3+])C)C)C)NC(=O)C MMGDIKBAHBHKDI-GCTRGLIYSA-K 81177 InChI=1S/C97H161N9O27P2/c1-60(2)32-22-33-61(3)34-23-35-62(4)36-24-37-63(5)38-25-39-64(6)40-26-41-65(7)42-27-43-66(8)44-28-45-67(9)46-29-47-68(10)48-30-49-69(11)50-31-51-70(12)55-57-127-134(123,124)133-135(125,126)132-97-84(104-77(19)110)88(87(81(59-108)130-97)131-96-83(103-76(18)109)86(113)85(112)80(58-107)129-96)128-75(17)92(117)100-73(15)91(116)106-79(95(121)122)53-54-82(111)105-78(52-20-21-56-99-89(114)71(13)98)93(118)101-72(14)90(115)102-74(16)94(119)120/h32,34,36,38,40,42,44,46,48,50,55,71-75,78-81,83-88,96-97,107-108,112-113H,20-31,33,35,37,39,41,43,45,47,49,51-54,56-59,98H2,1-19H3,(H,99,114)(H,100,117)(H,101,118)(H,102,115)(H,103,109)(H,104,110)(H,105,111)(H,106,116)(H,119,120)(H,121,122)(H,123,124)(H,125,126)/p-3/b61-34+,62-36+,63-38-,64-40-,65-42-,66-44-,67-46-,68-48-,69-50-,70-55-/t71-,72+,73-,74+,75+,78-,79+,80+,81+,83+,84+,85+,86+,87+,88+,96-,97+/m0/s1 C17550 cpd17676 MNXM6758 2-Polyprenyl-6-hydroxyphenol 3-Polyprenylcatechol C16H22O2 null ModelSEED 0 1 0 null 0 null null null null null C/C(=C\Cc1cccc(c1O)O)/CCC=C(C)C OHIFDLLQIRSMJS-JLHYYAGUSA-N 81178 InChI=1S/C16H22O2/c1-12(2)6-4-7-13(3)10-11-14-8-5-9-15(17)16(14)18/h5-6,8-10,17-18H,4,7,11H2,1-3H3/b13-10+ C17551 cpd17677 MNXM481227 2-Polyprenyl-6-methoxyphenol 2-Polyprenyl-6-methoxyphenol C17H24O2 null ModelSEED 0 1 0 null 0 null null null null null COc1cccc(c1O)C/C=C(/CCC=C(C)C)\C ZNGWNKADFSBHQZ-SDNWHVSQSA-N HMDB60355 81179 InChI=1S/C17H24O2/c1-13(2)7-5-8-14(3)11-12-15-9-6-10-16(19-4)17(15)18/h6-7,9-11,18H,5,8,12H2,1-4H3/b14-11+ C17552 cpd17678 MNXM47573 Condurango glycoside A Condurango glycoside A C53H78O17 null ModelSEED 0 1 0 null 0 null null null null null CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3[C@H](OC(=O)C)[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3([C@]2(O)CC[C@@H]3C(=O)C)C)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O)C ZKWQLHAAXWFVPF-GAAJSAFMSA-N 81180 InChI=1S/C53H78O17/c1-27(54)35-21-23-53(59)36-18-17-33-24-34(20-22-51(33,6)42(36)47(66-31(5)55)49(52(35,53)7)68-39(56)19-16-32-14-12-11-13-15-32)67-40-25-37(60-8)45(29(3)63-40)69-41-26-38(61-9)46(30(4)64-41)70-50-44(58)48(62-10)43(57)28(2)65-50/h11-16,19,28-30,33-38,40-50,57-59H,17-18,20-26H2,1-10H3/b19-16+/t28-,29-,30-,33?,34+,35-,36?,37+,38+,40+,41+,42?,43-,44-,45-,46-,47+,48-,49-,50+,51+,52+,53+/m1/s1 C17553 cpd17679 MNXM6849 3,4-Dihydroxy-5-polyprenylbenzoate 3-Polyprenyl-4,5-dihydroxybenzoate C17H22O4 null ModelSEED 0 1 0 null 0 null null null null null C/C(=C\Cc1cc(cc(c1O)O)C(=O)[O-])/CCC=C(C)C HMDB60380 InChI=1S/C17H22O4/c1-11(2)5-4-6-12(3)7-8-13-9-14(17(20)21)10-15(18)16(13)19/h5,7,9-10,18-19H,4,6,8H2,1-3H3,(H,20,21)/b12-7+ C17554 cpd17680 MNXM57045 Icariin Icariin C33H40O15 null ModelSEED 0 1 0 null 0 null null null null null COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O TZJALUIVHRYQQB-XLRXWWTNSA-M 78420 InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/p-1/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1 C17555 cpd17681 MNXM60333 Lonicerin Lonicerin C21H26N2O4 null ModelSEED 0 1 0 null 0 null null null null null COC(=O)C1(CO)[CH]2C[CH](C34C1(CCO3)c1ccccc1N4)[NH2+]C/C/2=C\C OQJSSGHGITUGKL-QLKAYGNNSA-O InChI=1S/C21H26N2O4/c1-3-13-11-22-17-10-15(13)19(12-24,18(25)26-2)20-8-9-27-21(17,20)23-16-7-5-4-6-14(16)20/h3-7,15,17,22-24H,8-12H2,1-2H3/p+1/b13-3+ C17557 cpd17682 MNXM484539 3-Polyprenyl-4-hydroxy-5-methoxybenzoate 3-Polyprenyl-4-hydroxy-5-methoxybenzoate C18H24O4 null ModelSEED 0 1 0 null 0 null null null null null COc1cc(cc(c1O)C/C=C(/CCC=C(C)C)\C)C(=O)[O-] HKFHKFTYNQVIHQ-MDWZMJQESA-N HMDB60379 81182 InChI=1S/C18H24O4/c1-12(2)6-5-7-13(3)8-9-14-10-15(18(20)21)11-16(22-4)17(14)19/h6,8,10-11,19H,5,7,9H2,1-4H3,(H,20,21)/b13-8+ C17559 cpd17683 MNXM481225 2-Polyprenyl-6-methoxy-1,4-benzoquinone 2-Polyprenyl-6-methoxy-1,4-benzoquinone C17H22O3 null ModelSEED 0 1 0 null 0 null null null null null COC1=CC(=O)C=C(C1=O)C/C=C(/CCC=C(C)C)\C CNUQZHQKEQFDPU-MDWZMJQESA-N HMDB60354 81183 InChI=1S/C17H22O3/c1-12(2)6-5-7-13(3)8-9-14-10-15(18)11-16(20-4)17(14)19/h6,8,10-11H,5,7,9H2,1-4H3/b13-8+ C17560 cpd17684 MNXM481223 2-Polyprenyl-3-methyl-6-methoxy-1,4-benzoquinone 2-Polyprenyl-3-methyl-6-methoxy-1,4-benzoquinone C18H24O3 null ModelSEED 0 1 0 null 0 null null null null null COC1=CC(=O)[CH](/C(=C\C=C(\CCC=C(C)C)/C)/C1=O)C GKCNNWJPOJGTLV-UKTHLTGXSA-N HMDB60353 81184 InChI=1S/C18H24O3/c1-12(2)7-6-8-13(3)9-10-15-14(4)16(19)11-17(21-5)18(15)20/h7,9,11H,6,8,10H2,1-5H3/b13-9+ C17561 cpd17685 MNXM481221 2-Polyprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone 2-Polyprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone C18H24O4 null ModelSEED 0 1 0 null 0 null null null null null COC1=C(O)C(=O)C(=C)[CH](C1=O)C/C=C(/CCC=C(C)C)\C JVLAJUCFVRPDAQ-FMIVXFBMSA-N HMDB60352 81185 InChI=1S/C18H24O4/c1-11(2)7-6-8-12(3)9-10-14-13(4)15(19)17(21)18(22-5)16(14)20/h7,9,21H,6,8,10H2,1-5H3/b12-9+ C17562 cpd17686 MNXM62627 Multinoside A Multinoside A C27H30O16 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)[O-])c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O CAENGMLSMONNBU-QLYOBGCHSA-M HMDB37935 81186 InChI=1S/C27H30O16/c1-8-23(42-27-21(37)19(35)17(33)15(7-28)41-27)20(36)22(38)26(39-8)43-25-18(34)16-13(32)5-10(29)6-14(16)40-24(25)9-2-3-11(30)12(31)4-9/h2-6,8,15,17,19-23,26-33,35-38H,7H2,1H3/p-1/t8-,15+,17+,19-,20-,21+,22+,23-,26-,27-/m0/s1 C17563 cpd17687 MNXM89421 Zizybeoside I Zizybeoside I C19H28O11 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](OCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O WKXRKKUZTXIFJY-UELUTJGDSA-N HMDB34954 81187 InChI=1S/C19H28O11/c20-6-10-12(22)14(24)16(26)18(28-10)30-17-15(25)13(23)11(7-21)29-19(17)27-8-9-4-2-1-3-5-9/h1-5,10-26H,6-8H2/t10-,11-,12-,13-,14+,15+,16-,17-,18+,19-/m1/s1 C17564 cpd17688 MNXM89422 Zizybeoside II Zizybeoside II C25H38O16 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](OCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O BEDWWZCYHCGAKV-NERULQDISA-N HMDB34955 81188 InChI=1S/C25H38O16/c26-6-11-14(29)17(32)19(34)23(37-11)40-21-16(31)13(8-28)39-25(36-9-10-4-2-1-3-5-10)22(21)41-24-20(35)18(33)15(30)12(7-27)38-24/h1-5,11-35H,6-9H2/t11-,12+,13-,14-,15+,16-,17+,18-,19-,20+,21+,22-,23+,24+,25-/m1/s1 C17565 cpd17689 MNXM47495 Coixenolide Coixenolide C38H70O4 null ModelSEED 0 1 0 null 0 null null null null null CCCCCC/C=C/CCCCCCCCCC(=O)O[C@H]([C@H](OC(=O)CCCCCCC/C=C\CCCCCC)C)C DPQCZNIGGNJGTD-MVCBGFDASA-N 81189 InChI=1S/C38H70O4/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-38(40)42-36(4)35(3)41-37(39)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2/h15-18,35-36H,5-14,19-34H2,1-4H3/b17-15+,18-16-/t35-,36+/m1/s1 C17566 cpd17690 MNXM60380 Lotusine Lotusine C19H24NO3 null ModelSEED 0 1 0 null 0 null null null null null COc1cc2c(cc1O)CC[N+]([C@@H]2Cc1ccc(cc1)O)(C)C ZKTMLINFIQCERN-QGZVFWFLSA-O HMDB33347 81190 InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-18(22)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1/t17-/m1/s1 C17567 cpd17691 MNXM5474 2-Methyl-6-nonaprenyl-benzene-1,4-diol 2-Methyl-6-solanyl-1,4-benzoquinol C52H80O2 null ModelSEED 0 1 0 null 0 null null null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/Cc1cc(O)cc(c1O)C)/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C SWKACZQJGXABCN-JSGWLJPKSA-N 75402;81191 InChI=1S/C52H80O2/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-50-39-51(53)38-49(11)52(50)54/h20,22,24,26,28,30,32,34,36,38-39,53-54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+ C17570 2-METHYL-6-SOLANYL-14-BENZOQUINONE cpd17692 MNXM37816 5'-Hydroxystreptomycin 5'-Hydroxystreptomycin C21H39N7O13 null ModelSEED 0 1 0 null 0 null null null null null OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]3NC(=[NH2+])N)O)NC(=[NH2+])N)O[C@H]([C@]2(O)C=O)CO)[C@H]([C@@H]([C@H]1O)O)[NH2+]C OFNXOACBUMGOPC-HZYVHMACSA-Q 24750 InChI=1S/C21H39N7O13/c1-26-9-13(35)10(32)5(2-29)38-17(9)41-16-18(39-6(3-30)21(16,37)4-31)40-15-8(28-20(24)25)11(33)7(27-19(22)23)12(34)14(15)36/h4-18,26,29-30,32-37H,2-3H2,1H3,(H4,22,23,27)(H4,24,25,28)/p+3/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 C17571 cpd17693 MNXM44509 Bluensidine 6-phosphate Bluensidine 6-phosphate C8H17N4O9P null ModelSEED 0 1 0 null 0 null null null null null NC(=[NH2+])N[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@H]([C@@H]([C@H]1O)OC(=O)N)O YIKQEDKIDOHFKU-NCGNNJKGSA-M 81192 InChI=1S/C8H17N4O9P/c9-7(10)12-1-2(13)6(20-8(11)16)4(15)3(14)5(1)21-22(17,18)19/h1-6,13-15H,(H2,11,16)(H4,9,10,12)(H2,17,18,19)/p-1/t1-,2-,3+,4+,5+,6+/m0/s1 C17572 cpd17694 MNXM44510 Bluensomycin Bluensomycin C21H39N5O14 null ModelSEED 0 1 0 null 0 null null null null null OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]3NC(=[NH2+])N)O)OC(=O)N)O[C@H]([C@]2(O)CO)C)[C@H]([C@@H]([C@H]1O)O)[NH2+]C RQLDKUSQKQMFCN-AEXVNIBOSA-P 81193 InChI=1S/C21H39N5O14/c1-5-21(35,4-28)16(40-17-8(25-2)10(30)9(29)6(3-27)37-17)18(36-5)38-14-7(26-19(22)23)11(31)15(39-20(24)34)13(33)12(14)32/h5-18,25,27-33,35H,3-4H2,1-2H3,(H2,24,34)(H4,22,23,26)/p+2/t5-,6-,7-,8-,9-,10-,11-,12+,13+,14+,15+,16-,17-,18-,21+/m0/s1 C17573 cpd17695 MNXM35046 2-epi-Streptamine 2-epi-Streptamine C6H14N2O4 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@H]([C@H]1[NH3+])O)[NH3+] ANLMVXSIPASBFL-MBWODLHSSA-P 81194 InChI=1S/C6H14N2O4/c7-1-3(9)2(8)5(11)6(12)4(1)10/h1-6,9-12H,7-8H2/p+2/t1-,2+,3+,4+,5-,6- C17574 cpd17696 MNXM40180 Actinamine Actinamine C8H18N2O4 null ModelSEED 0 1 0 null 0 null null null null null C[NH2+][C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]([C@@H]([C@H]1O)O)O QRJMLIPXTTYRMQ-SYJWXDLUSA-O 81195 InChI=1S/C8H18N2O4/c1-9-3-5(11)4(10-2)7(13)8(14)6(3)12/h3-14H,1-2H3/p+1/t3-,4+,5+,6+,7-,8- C17575 cpd17697 MNXM36577 3-Keto-scyllo-inosamine 3-Keto-scyllo-inosamine C6H11NO5 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1[C@@H](O)[C@H](O)C(=O)[C@@H]([C@H]1[NH3+])O QLDKHEMAGFIRMK-URDJKYRMSA-O 81196 InChI=1S/C6H11NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-4,6,8-10,12H,7H2/p+1/t1-,2-,3+,4+,6-/m0/s1 C17576 cpd17698 MNXM62747 myo-Inosose-5 myo-Inosose-5 C6H10O6 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1[C@H](O)[C@H](O)[C@H](C(=O)[C@H]1O)O VYEGBDHSGHXOGT-BWWDGMNMSA-N 81197 InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2+,3-,4-,5+ C17577 cpd17699 MNXM588061 neo-Inosamine-2 neo-Inosamine-2 C6H13NO5 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@H]([C@H]1O)[NH3+])O JXAOTICXQLILTC-WJVUKCJRSA-O 81198 InChI=1S/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/p+1/t1-,2+,3-,4-,5+,6- C17578 cpd17700 MNXM105651 Hygromycin A Hygromycin A C23H29NO12 null ModelSEED 0 1 0 null 0 null null null null null CC(=O)[C@H]1O[C@H]([C@H]([C@@H]1O)O)Oc1ccc(cc1O)/C=C(/C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H]2[C@H]([C@@H]1O)OCO2)\C YQYJSBFKSSDGFO-IIHALWDASA-N 69414 InChI=1S/C23H29NO12/c1-8(22(32)24-13-14(27)16(29)21-20(15(13)28)33-7-34-21)5-10-3-4-12(11(26)6-10)35-23-18(31)17(30)19(36-23)9(2)25/h3-6,13-21,23,26-31H,7H2,1-2H3,(H,24,32)/b8-5+/t13-,14+,15-,16-,17+,18+,19-,20+,21-,23-/m1/s1 C17579 CPD-15351 cpd17701 MNXM6700 2-Deoxy-scyllo-inosamine 2-Deoxy-scyllo-inosamine C6H13NO4 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1[C@H](O)C[C@@H]([C@H]([C@@H]1O)O)[NH3+] QXQNRSUOYNMXDL-KGJVWPDLSA-O 65003;65046 InChI=1S/C6H13NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,8-11H,1,7H2/p+1/t2-,3+,4+,5-,6-/m0/s1 C17580 CPD-14122 cpd17702 MNXM8100 2-Deoxy-3-keto-scyllo-inosamine 2-Deoxy-3-keto-scyllo-inosamine C6H11NO4 null ModelSEED 0 1 0 null 0 null null null null null [NH3+][C@H]1CC(=O)[C@@H]([C@H]([C@@H]1O)O)O FSUGCKMUTGKWIE-YGIVHSIPSA-O 65002;65027 InChI=1S/C6H11NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4-6,9-11H,1,7H2/p+1/t2-,4+,5-,6-/m0/s1 C17581 CPD-14123 cpd17703 MNXM9740 2'-N-Acetylparomamine 2'-N-Acetylparomamine C14H27N3O8 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)NC(=O)C ARLIVUJSSKFVPL-JPYLPOILSA-P 65010;65018 InChI=1S/C14H27N3O8/c1-4(19)17-8-11(22)10(21)7(3-18)24-14(8)25-13-6(16)2-5(15)9(20)12(13)23/h5-14,18,20-23H,2-3,15-16H2,1H3,(H,17,19)/p+2/t5-,6+,7-,8-,9+,10-,11-,12-,13-,14-/m1/s1 C17582 CPD-14126 cpd17704 MNXM10352 6'-Dehydro-6'-oxoparomamine 6'-Dehydro-6'-oxoparomamine C12H23N3O7 null ModelSEED 0 1 0 null 0 null null null null null O=C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)[NH3+] GLTSSBZZNLCFQJ-HKEUSBCWSA-Q 65008;65016 InChI=1S/C12H23N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h2-12,17-20H,1,13-15H2/p+3/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1 C17583 CPD-14155 cpd17705 MNXM169424 Xylostasin Xylostasin C17H34N4O10 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@H](O[C@H]2O[C@H](C[NH3+])[C@H]([C@@H]([C@H]2[NH3+])O)O)[C@@H]([NH3+])C[C@H]([C@@H]1O)[NH3+] NSKGQURZWSPSBC-FEIQWUCZSA-R 81199 InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/p+4/t4-,5+,6-,7-,8-,9+,10-,11+,12-,13-,14-,15-,16-,17+/m1/s1 C17584 CPD-14196 cpd17706 MNXM16411 Butirosin A Butirosin A C21H41N5O12 null ModelSEED 0 1 0 null 0 null null null null null [NH3+]CC[C@@H](C(=O)N[C@@H]1C[C@H]([NH3+])[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H]([C@@H]([C@H]1O)O)CO)O[C@H]1O[C@H](C[NH3+])[C@H]([C@@H]([C@H]1[NH3+])O)O)O XEQLFNPSYWZPOW-SVRMBHBBSA-R 65112 InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/p+4/t6-,7+,8-,9+,10+,11+,12-,13+,14-,15+,16+,17+,18+,20+,21-/m0/s1 C17585 CPD-14140 cpd17707 MNXM10838 Butirosin B Butirosin B C21H41N5O12 null ModelSEED 0 1 0 null 0 null null null null null [NH3+]CC[C@@H](C(=O)N[C@@H]1C[C@H]([NH3+])[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO)O[C@H]1O[C@H](C[NH3+])[C@H]([C@@H]([C@H]1[NH3+])O)O)O XEQLFNPSYWZPOW-HBYCGHPUSA-R 65085;65110 InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/p+4/t6-,7+,8-,9+,10+,11+,12-,13+,14+,15+,16+,17+,18+,20+,21-/m0/s1 C17586 CPD-14193 cpd17708 MNXM9732 2'''-N-Acetyl-6'''-deamino-6'''-hydroxyneomycin C 2'''-N-Acetyl-6'''-deamino-6'''-hydroxyneomycin C C25H47N5O15 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O[C@@H]1[C@@H](O)[C@H]([NH3+])C[C@@H]([C@H]1O[C@H]1O[C@H](C[NH3+])[C@H]([C@@H]([C@H]1[NH3+])O)O)[NH3+] UGNMCGGITJEYFO-KVQCZYKRSA-R 65030;65044 InChI=1S/C25H47N5O15/c1-6(33)30-13-18(38)16(36)10(4-31)41-24(13)44-21-11(5-32)42-25(19(21)39)45-22-14(34)7(27)2-8(28)20(22)43-23-12(29)17(37)15(35)9(3-26)40-23/h7-25,31-32,34-39H,2-5,26-29H2,1H3,(H,30,33)/p+4/t7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+/m1/s1 C17587 CPD-14168 cpd17709 MNXM10351 6'''-Deamino-6'''-hydroxyneomycin C 6'''-Deamino-6'''-hydroxyneomycin C C23H45N5O14 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O)O)O[C@@H]1[C@@H](O)[C@H]([NH3+])C[C@@H]([C@H]1O[C@H]1O[C@H](C[NH3+])[C@H]([C@@H]([C@H]1[NH3+])O)O)[NH3+] LJQMKWFPBUGQOO-VZXHOKRSSA-S 65031;65043 InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-6(26)1-5(25)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/p+5/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C17588 CPD-14166 cpd17710 MNXM10350 6'''-Deamino-6'''-dehydro-6'''-oxoneomycin C 6'''-Deamino-6'''-dehydro-6'''-oxoneomycin C C23H43N5O14 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](C=O)[C@H]([C@@H]([C@H]1[NH3+])O)O)O)O[C@@H]1[C@@H](O)[C@H]([NH3+])C[C@@H]([C@H]1O[C@H]1O[C@H](C[NH3+])[C@H]([C@@H]([C@H]1[NH3+])O)O)[NH3+] ISQZALIQHGXYSL-VZXHOKRSSA-S 65068;65098 InChI=1S/C23H43N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-6(26)1-5(25)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(28)16(35)14(33)8(3-29)38-22/h3,5-23,30-36H,1-2,4,24-28H2/p+5/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C17589 CPD-14167 cpd17711 MNXM5395 (S)-Corytuberine (S)-Corytuberine C19H21NO4 null ModelSEED 0 1 0 null 0 null null null null null COc1ccc2c(c1O)c1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3 WHFUDAOCYRYAKQ-LBPRGKRZSA-N 81200 InChI=1S/C19H21NO4/c1-20-7-6-11-9-14(24-3)19(22)17-15(11)12(20)8-10-4-5-13(23-2)18(21)16(10)17/h4-5,9,12,21-22H,6-8H2,1-3H3/t12-/m0/s1 C17591 CPD-9935 cpd17712 MNXM147134 Laudanine Laudanine C20H25NO4 null ModelSEED 0 1 0 null 0 null null null null null COc1ccc(cc1O)C[CH]1[NH+](C)CCc2c1cc(OC)c(c2)OC MPYHGNAJOKCMAQ-UHFFFAOYSA-O HMDB30211 76102;76103;76106 InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3/p+1 C17592 cpd17713 MNXM88484 Uncarine A Uncarine A C21H24N2O4 null ModelSEED 0 1 0 null 0 null null null null null COC(=O)C1=CO[C@@H]([C@@H]2[C@@H]1C[C@@H]1[NH+](C2)CC[C@]21C(=O)Nc1c2cccc1)C JMIAZDVHNCCPDM-DQDWJNSRSA-O 81201 InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/p+1/t12-,13+,14-,18+,21+/m1/s1 C17593 cpd17714 MNXM88485 Uncarine B Uncarine B C21H24N2O4 null ModelSEED 0 1 0 null 0 null null null null null COC(=O)C1=CO[C@@H]([C@@H]2[C@@H]1C[C@@H]1[NH+](C2)CC[C@@]21C(=O)Nc1c2cccc1)C JMIAZDVHNCCPDM-XJKYNJMSSA-O 81202 InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/p+1/t12-,13+,14-,18+,21-/m1/s1 C17594 cpd17715 MNXM88486 Uncarine C Uncarine C C21H24N2O4 null ModelSEED 0 1 0 null 0 null null null null null COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]1[NH+](C2)CC[C@@]21C(=O)Nc1c2cccc1)C JMIAZDVHNCCPDM-QLMFUGSGSA-O 81203 InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/p+1/t12-,13-,14-,18-,21+/m0/s1 C17595 cpd17716 MNXM88487 Uncarine D Uncarine D C21H24N2O4 null ModelSEED 0 1 0 null 0 null null null null null COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]1[NH+](C2)CC[C@]21C(=O)Nc1c2cccc1)C JMIAZDVHNCCPDM-ZUNJVLJPSA-O 81204 InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/p+1/t12-,13-,14-,18+,21-/m0/s1 C17596 cpd17717 MNXM88488 Uncarine E Uncarine E C21H24N2O4 null ModelSEED 0 1 0 null 0 null null null null null COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]1[NH+](C2)CC[C@]21C(=O)Nc1c2cccc1)C JMIAZDVHNCCPDM-PFDNRQJHSA-O 81205 InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/p+1/t12-,13-,14-,18-,21-/m0/s1 C17597 cpd17718 MNXM88489 Uncarine F Uncarine F C21H24N2O4 null ModelSEED 0 1 0 null 0 null null null null null COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]1[NH+](C2)CC[C@@]21C(=O)Nc1c2cccc1)C JMIAZDVHNCCPDM-PMJXBNNDSA-O 81206 InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/p+1/t12-,13-,14-,18+,21+/m0/s1 C17598 cpd17719 MNXM61836 Methylarbutin Methylarbutin C13H18O7 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](Oc2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O SIXFVXJMCGPTRB-UJPOAAIJSA-N 81207 InChI=1S/C13H18O7/c1-18-7-2-4-8(5-3-7)19-13-12(17)11(16)10(15)9(6-14)20-13/h2-5,9-17H,6H2,1H3/t9-,10-,11+,12-,13-/m1/s1 C17599 cpd17720 MNXM62621 Multiflorin B Multiflorin B C27H30O15 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)[O-])c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O ZCSDEGFPWXFQLB-WRHRXROUSA-M 81208 InChI=1S/C27H30O15/c1-9-23(41-27-21(36)19(34)17(32)15(8-28)40-27)20(35)22(37)26(38-9)42-25-18(33)16-13(31)6-12(30)7-14(16)39-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17,19-23,26-32,34-37H,8H2,1H3/p-1/t9-,15+,17+,19-,20-,21+,22+,23-,26-,27-/m0/s1 C17600 cpd17721 MNXM44942 2(5H)-Furanone Butenolide C4H4O2 null ModelSEED 0 1 0 null 0 null null null null null C1OC(=O)C=C1 VIHAEDVKXSOUAT-UHFFFAOYSA-N HMDB32330 38118;38120;50523;22960;38121 InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1-2H,3H2 C17601 cpd17722 MNXM44946 2(3H)-Furanone 2(3H)-Furanone C4H4O2 null ModelSEED 0 1 0 null 0 null null null null null O=C1CC=CO1 RHDGNLCLDBVESU-UHFFFAOYSA-N InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1,3H,2H2 C17602 cpd17723 MNXM59110 Kikkanol A Kikkanol A C15H26O3 null ModelSEED 0 1 0 null 0 null null null null null CC([C@@H]1CC[C@@]2([C@]([C@@H]1O)(O)C(=C)CC[C@H]2O)C)C NFDGWGXWJZESMB-QRTUWBSPSA-N 81209 InChI=1S/C15H26O3/c1-9(2)11-7-8-14(4)12(16)6-5-10(3)15(14,18)13(11)17/h9,11-13,16-18H,3,5-8H2,1-2,4H3/t11-,12+,13+,14-,15-/m0/s1 C17603 cpd17724 MNXM59111 Kikkanol B Kikkanol B C15H24O2 null ModelSEED 0 1 0 null 0 null null null null null OCC1=CC[C@H]([C@]2(C1=C[C@@H](CC2)C(C)C)C)O LDJXWXVSJIWCST-KCPJHIHWSA-N 81210 InChI=1S/C15H24O2/c1-10(2)11-6-7-15(3)13(8-11)12(9-16)4-5-14(15)17/h4,8,10-11,14,16-17H,5-7,9H2,1-3H3/t11-,14-,15-/m1/s1 C17604 cpd17725 MNXM59112 Kikkanol C Kikkanol C C15H24O3 null ModelSEED 0 1 0 null 0 null null null null null O=CC1=CCC[C@]2([C@H]1C[C@@H](C(C)C)[C@H]([C@H]2O)O)C KAQCTOHOWHIWCT-AHDPXTMNSA-N 81211 InChI=1S/C15H24O3/c1-9(2)11-7-12-10(8-16)5-4-6-15(12,3)14(18)13(11)17/h5,8-9,11-14,17-18H,4,6-7H2,1-3H3/t11-,12-,13+,14+,15-/m0/s1 C17605 cpd17726 MNXM59113 Kikkanol D Kikkanol D C15H26O3 null ModelSEED 0 1 0 null 0 null null null null null OCC1=CCCC(=C)[C@H]([C@@H]([C@@H](CC1)C(C)C)O)O DXLKOOQBJKRNLJ-AZTPNKIGSA-N 81212 InChI=1S/C15H26O3/c1-10(2)13-8-7-12(9-16)6-4-5-11(3)14(17)15(13)18/h6,10,13-18H,3-5,7-9H2,1-2H3/b12-6+/t13-,14+,15+/m0/s1 C17606 cpd17727 MNXM59114 Kikkanol E Kikkanol E C15H24O3 null ModelSEED 0 1 0 null 0 null null null null null O=CC1=CCCC(=C)[C@H]([C@@H]([C@@H](CC1)C(C)C)O)O PCRVESNDQGVHLI-AZTPNKIGSA-N 81213 InChI=1S/C15H24O3/c1-10(2)13-8-7-12(9-16)6-4-5-11(3)14(17)15(13)18/h6,9-10,13-15,17-18H,3-5,7-8H2,1-2H3/b12-6+/t13-,14+,15+/m0/s1 C17607 cpd17728 MNXM59115 Kikkanol F Kikkanol F C15H26O3 null ModelSEED 0 1 0 null 0 null null null null null OCC1=CCCC(=C)[C@H]([C@H]([C@@H](CC1)C(C)C)O)O DXLKOOQBJKRNLJ-INYXVGHSSA-N 81214 InChI=1S/C15H26O3/c1-10(2)13-8-7-12(9-16)6-4-5-11(3)14(17)15(13)18/h6,10,13-18H,3-5,7-9H2,1-2H3/b12-6-/t13-,14+,15+/m0/s1 C17608 cpd17729 MNXM46674 Chrysantherol Chrysantherol C15H22O2 null ModelSEED 0 1 0 null 0 null null null null null CC(=C)[CH]1CCC2(C3([CH]1O[CH](C3=C)CC2)O)C IMIAOSAKRWYJIZ-UHFFFAOYSA-N 81215 InChI=1S/C15H22O2/c1-9(2)11-5-7-14(4)8-6-12-10(3)15(14,16)13(11)17-12/h11-13,16H,1,3,5-8H2,2,4H3 C17609 cpd17730 MNXM46675 Chrysanthetriol Chrysanthetriol C15H26O3 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1C[C@@H](CCC(=C)[C@H](CCC1=C)O)C(O)(C)C ZJQHXIIOVKOVID-RDBSUJKOSA-N 81216 InChI=1S/C15H26O3/c1-10-5-7-12(15(3,4)18)9-14(17)11(2)6-8-13(10)16/h12-14,16-18H,1-2,5-9H2,3-4H3/t12-,13+,14+/m1/s1 C17610 cpd17731 MNXM46671 Chrysanthemol Chrysanthemol C10H18O null ModelSEED 0 1 0 null 0 null null null null null OC[CH]1[CH](C1(C)C)C=C(C)C HIPIENNKVJCMAP-UHFFFAOYSA-N 81217 InChI=1S/C10H18O/c1-7(2)5-8-9(6-11)10(8,3)4/h5,8-9,11H,6H2,1-4H3 C17611 cpd17732 MNXM57302 Indicumenone Indicumenone C15H24O3 null ModelSEED 0 1 0 null 0 null null null null null CC1=CC[C@@H](CC1=O)[C@@](C/C=C/C(O)(C)C)(O)C PJTUFUCFUDAEPU-YYTFBVJBSA-N 81218 InChI=1S/C15H24O3/c1-11-6-7-12(10-13(11)16)15(4,18)9-5-8-14(2,3)17/h5-6,8,12,17-18H,7,9-10H2,1-4H3/b8-5+/t12-,15+/m0/s1 C17612 cpd17733 MNXM32951 1-Octen-3-ol-3-o-beta-D-xylopyranosyl(1->6)-beta-D-glucopyranoside 1-Octen-3-ol-3-o-beta-D-xylopyranosyl(1->6)-beta-D-glucopyranoside C19H34O10 null ModelSEED 0 1 0 null 0 null null null null null CCCCC[CH](O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C=C VXNMHZVTDWLWRX-ZNGULQCWSA-N 81219 InChI=1S/C19H34O10/c1-3-5-6-7-10(4-2)28-19-17(25)15(23)14(22)12(29-19)9-27-18-16(24)13(21)11(20)8-26-18/h4,10-25H,2-3,5-9H2,1H3/t10?,11-,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1 C17614 cpd17734 MNXM59180 Kukoamine A Kukoamine A C28H42N4O6 null ModelSEED 0 1 0 null 0 null null null null null O=C(CCc1ccc(c(c1)O)O)NCCC[NH2+]CCCC[NH2+]CCCNC(=O)CCc1ccc(c(c1)O)O IOLDDENZPBFBHV-UHFFFAOYSA-P HMDB30392 81220 InChI=1S/C28H42N4O6/c33-23-9-5-21(19-25(23)35)7-11-27(37)31-17-3-15-29-13-1-2-14-30-16-4-18-32-28(38)12-8-22-6-10-24(34)26(36)20-22/h5-6,9-10,19-20,29-30,33-36H,1-4,7-8,11-18H2,(H,31,37)(H,32,38)/p+2 C17615 cpd17735 MNXM59181 Kukoamine B Kukoamine B C28H42N4O6 null ModelSEED 0 1 0 null 0 null null null null null [NH3+]CCCN(C(=O)CCc1ccc(c(c1)O)O)CCCC[NH2+]CCCNC(=O)CCc1ccc(c(c1)O)O IWRAOCFRRTWUDF-UHFFFAOYSA-P HMDB60525 81221 InChI=1S/C28H42N4O6/c29-13-3-18-32(28(38)12-8-22-6-10-24(34)26(36)20-22)17-2-1-14-30-15-4-16-31-27(37)11-7-21-5-9-23(33)25(35)19-21/h5-6,9-10,19-20,30,33-36H,1-4,7-8,11-18,29H2,(H,31,37)/p+2 C17616 cpd17736 MNXM59182 Kukoamine C Kukoamine C C28H42N4O6 null ModelSEED 0 1 0 null 0 null null null null null [NH3+]CCCN(C(=O)CCc1ccc(c(c1)O)O)CCCCN(C(=O)CCc1ccc(c(c1)O)O)CCC[NH3+] MRBLTJLKQIHRTP-UHFFFAOYSA-P HMDB60526 81222 InChI=1S/C28H42N4O6/c29-13-3-17-31(27(37)11-7-21-5-9-23(33)25(35)19-21)15-1-2-16-32(18-4-14-30)28(38)12-8-22-6-10-24(34)26(36)20-22/h5-6,9-10,19-20,33-36H,1-4,7-8,11-18,29-30H2/p+2 C17617 cpd17737 MNXM59183 Kukoamine D Kukoamine D C28H42N4O6 null ModelSEED 0 1 0 null 0 null null null null null [NH3+]CCC[NH2+]CCCCN(C(=O)CCc1ccc(c(c1)O)O)CCCNC(=O)CCc1ccc(c(c1)O)O VZOUDULKCUBJHR-UHFFFAOYSA-P HMDB60527 81223 InChI=1S/C28H42N4O6/c29-13-3-15-30-14-1-2-17-32(28(38)12-8-22-6-10-24(34)26(36)20-22)18-4-16-31-27(37)11-7-21-5-9-23(33)25(35)19-21/h5-6,9-10,19-20,30,33-36H,1-4,7-8,11-18,29H2,(H,31,37)/p+2 C17618 cpd17738 MNXM33037 10-(beta-Dimethylaminopropionyl)phenothiazine 10-(beta-Dimethylaminopropionyl)phenothiazine C17H18N2OS null ModelSEED 0 1 0 null 0 null null null null null C[NH+]([CH](C(=O)N1c2ccccc2Sc2c1cccc2)C)C POZJNEBUHLZROM-UHFFFAOYSA-O 81224 InChI=1S/C17H18N2OS/c1-12(18(2)3)17(20)19-13-8-4-6-10-15(13)21-16-11-7-5-9-14(16)19/h4-12H,1-3H3/p+1 C17619 cpd17739 MNXM52390 Epomediol Epomediol C10H18O3 null ModelSEED 0 1 0 null 0 null null null null null O[CH]1C[CH]2C[CH](C1(C)OC2(C)C)O JSNQSLSBBZFGBM-UHFFFAOYSA-N HMDB41376 81225 InChI=1S/C10H18O3/c1-9(2)6-4-7(11)10(3,13-9)8(12)5-6/h6-8,11-12H,4-5H2,1-3H3 C17620 cpd17740 MNXM1300 10-Hydroxygeraniol 8-Hydroxygeraniol C10H18O2 null ModelSEED 0 1 0 null 0 null null null null null OC/C=C(/CC/C=C(/CO)\C)\C PREUOUJFXMCMSJ-TXFIJWAUSA-N 64235 InChI=1S/C10H18O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,11-12H,3-4,7-8H2,1-2H3/b9-6+,10-5+ C17621 CPD-7857 cpd17741 MNXM1790 10-Oxogeranial 8-Oxogeranial C10H14O2 null ModelSEED 0 1 0 null 0 null null null null null O=C/C=C(/CC/C=C(/C=O)\C)\C GRHWFPUCRVCMRY-TXFIJWAUSA-N 64239 InChI=1S/C10H14O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-8H,3-4H2,1-2H3/b9-6+,10-5+ C17622 CPD-9978 cpd17742 MNXM46831 Cinnamtannin A1 Procyanidin C1 C45H38O18 null ModelSEED 0 1 0 null 0 null null null null null Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)c1ccc(c(c1)O)O MOJZMWJRUKIQGL-XILRTYJMSA-N HMDB38370 75643 InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41-,42-,43-/m1/s1 C17624 cpd17743 MNXM46832 Cinnamtannin A2 Cinnamtannin A2 C60H50O24 null ModelSEED 0 1 0 null 0 null null null null null Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)O)O)c1ccc(c(c1)O)O QFLMUASKTWGRQE-JNIIMKSASA-N HMDB37661 81227 InChI=1S/C60H50O24/c61-23-13-34(71)42-41(14-23)81-55(20-2-6-26(63)31(68)10-20)51(78)48(42)44-36(73)17-38(75)46-50(53(80)57(83-59(44)46)22-4-8-28(65)33(70)12-22)47-39(76)18-37(74)45-49(52(79)56(84-60(45)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-40(77)54(82-58(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,40,48-57,61-80H,15H2/t40-,48-,49+,50-,51-,52-,53-,54-,55-,56-,57-/m1/s1 C17625 cpd17744 MNXM46833 Cinnamtannin A3 Cinnamtannin A3 C75H62O30 null ModelSEED 0 1 0 null 0 null null null null null Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)O)O)O)O)c1ccc(c(c1)O)O QRFZGLTZLZZHCM-NWYMYRDLSA-N HMDB37659 81228 InChI=1S/C75H62O30/c76-28-16-41(88)51-50(17-28)101-68(24-2-7-31(78)37(84)12-24)63(97)59(51)53-43(90)20-45(92)55-61(65(99)70(103-73(53)55)26-4-9-33(80)39(86)14-26)57-47(94)22-48(95)58-62(66(100)71(105-75(57)58)27-5-10-34(81)40(87)15-27)56-46(93)21-44(91)54-60(64(98)69(104-74(54)56)25-3-8-32(79)38(85)13-25)52-42(89)19-35(82)29-18-49(96)67(102-72(29)52)23-1-6-30(77)36(83)11-23/h1-17,19-22,49,59-71,76-100H,18H2/t49-,59-,60+,61-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71-/m1/s1 C17626 cpd17745 MNXM46837 Cinnamtannin B2 Cinnamtannin B2 C60H48O24 null ModelSEED 0 1 0 null 0 null null null null null Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@]1(Oc3c([C@@H]2[C@H]1O)c1O[C@H](c2ccc(c(c2)O)O)[C@@H]([C@H](c1c(c3)O)c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O QRQAODSINXAOBF-UKTWWWBFSA-N HMDB37668 81229 InChI=1S/C60H48O24/c61-23-13-34(71)42-40(14-23)80-54(20-2-6-26(63)31(68)10-20)51(77)48(42)45-36(73)17-37(74)46-50-47-41(83-60(59(50)79,84-58(45)46)22-4-8-28(65)33(70)12-22)18-38(75)44-49(52(78)55(82-57(44)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-39(76)53(81-56(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,39,48-55,59,61-79H,15H2/t39-,48-,49+,50-,51-,52-,53-,54-,55-,59-,60-/m1/s1 C17629 cpd17746 MNXM46835 Cinnamtannin A4 Cinnamtannin A4 C90H74O36 null ModelSEED 0 1 0 null 0 null null null null null null UUOWTYGESRVWCF-WKWFDMPLSA-N HMDB37658 10150;81230 InChI=1S/C90H74O36/c91-33-19-48(105)60-59(20-33)121-81(28-2-8-36(93)43(100)14-28)75(116)70(60)62-50(107)23-52(109)64-72(77(118)83(123-87(62)64)30-4-10-38(95)45(102)16-30)66-54(111)25-56(113)68-74(79(120)85(125-89(66)68)32-6-12-40(97)47(104)18-32)69-57(114)26-55(112)67-73(78(119)84(126-90(67)69)31-5-11-39(96)46(103)17-31)65-53(110)24-51(108)63-71(76(117)82(124-88(63)65)29-3-9-37(94)44(101)15-29)61-49(106)22-41(98)34-21-58(115)80(122-86(34)61)27-1-7-35(92)42(99)13-27/h1-20,22-26,58,70-85,91-120H,21H2/t58-,70-,71+,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-/m1/s1 C10222 cpd17747 MNXM103850 Cinnamtannin B1 Cinnamtannin B1 C45H36O18 null ModelSEED 0 1 0 null 0 null null null null null Oc1cc(O)c2c(c1)O[C@@]1([C@@H]([C@H]2c2c(O1)cc(c1c2O[C@H](c2ccc(c(c2)O)O)[C@@H]([C@H]1c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)c1ccc(c(c1)O)O BYSRPHRKESMCPO-LQNPQWRQSA-N HMDB37672 69304 InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37+,38-,39-,40-,41-,44-,45+/m1/s1 C17631 cpd17748 MNXM103851 Cinnamtannin D1 Cinnamtannin D1 C45H36O18 null ModelSEED 0 1 0 null 0 null null null null null Oc1cc(O)c2c(c1)O[C@@]1([C@@H]([C@H]2c2c(O1)cc(c1c2O[C@H](c2ccc(c(c2)O)O)[C@@H]([C@H]1c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)c1ccc(c(c1)O)O BYSRPHRKESMCPO-HMQYECKYSA-N HMDB37673 69305 InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37-,38+,39+,40+,41+,44+,45-/m0/s1 C17632 cpd17749 MNXM46839 Cinnamtannin D2 Cinnamtannin D2 C60H48O24 null ModelSEED 0 1 0 null 0 null null null null null Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@]1(Oc3c([C@@H]2[C@H]1O)c1O[C@H](c2ccc(c(c2)O)O)[C@@H]([C@H](c1c(c3)O)c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O QRQAODSINXAOBF-BITWWPEZSA-N HMDB37669 81231 InChI=1S/C60H48O24/c61-23-13-34(71)42-40(14-23)80-54(20-2-6-26(63)31(68)10-20)51(77)48(42)45-36(73)17-37(74)46-50-47-41(83-60(59(50)79,84-58(45)46)22-4-8-28(65)33(70)12-22)18-38(75)44-49(52(78)55(82-57(44)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-39(76)53(81-56(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,39,48-55,59,61-79H,15H2/t39-,48+,49-,50+,51+,52+,53+,54+,55+,59+,60+/m0/s1 C17633 cpd17750 MNXM81615 Schizonepetoside A Schizonepetoside A C16H26O7 null ModelSEED 0 1 0 null 0 null null null null null OC[CH]1O[CH](O/C=C(/[CH]2CC[CH](CC2=O)C)\C)[CH]([CH]([CH]1O)O)O CMULNSPKSRFQAF-VQHVLOKHSA-N 81232 InChI=1S/C16H26O7/c1-8-3-4-10(11(18)5-8)9(2)7-22-16-15(21)14(20)13(19)12(6-17)23-16/h7-8,10,12-17,19-21H,3-6H2,1-2H3/b9-7+ C17634 cpd17751 MNXM81616 Schizonepetoside B Schizonepetoside B C16H26O7 null ModelSEED 0 1 0 null 0 null null null null null OC[CH]1O[CH]2OCC(O[CH]2[CH]([CH]1O)O)(C)[CH]1CC[CH](CC1=O)C ZJJQMILJDZZZHQ-UHFFFAOYSA-N 81233 InChI=1S/C16H26O7/c1-8-3-4-9(10(18)5-8)16(2)7-21-15-14(23-16)13(20)12(19)11(6-17)22-15/h8-9,11-15,17,19-20H,3-7H2,1-2H3 C17635 cpd17752 MNXM81617 Schizonepetoside C Schizonepetoside C C16H26O7 null ModelSEED 0 1 0 null 0 null null null null null OC[CH]1O[CH](OC/C(=C/2\CC[CH](CC2=O)C)/C)[CH]([CH]([CH]1O)O)O WDPNMVOXTFKLMJ-MDZDMXLPSA-N 81234 InChI=1S/C16H26O7/c1-8-3-4-10(11(18)5-8)9(2)7-22-16-15(21)14(20)13(19)12(6-17)23-16/h8,12-17,19-21H,3-7H2,1-2H3/b10-9+ C17636 cpd17753 MNXM130538 Schizonepetoside D Schizonepetoside D C16H26O7 null ModelSEED 0 1 0 null 0 null null null null null OC[CH]1O[CH](OCC(=C)[CH]2CC[CH](CC2=O)C)[CH]([CH]([CH]1O)O)O JOKDHQYGCOQQKW-UHFFFAOYSA-N 81235 InChI=1S/C16H26O7/c1-8-3-4-10(11(18)5-8)9(2)7-22-16-15(21)14(20)13(19)12(6-17)23-16/h8,10,12-17,19-21H,2-7H2,1H3 C17637 cpd17754 MNXM81618 Schizonepetoside E Schizonepetoside E C16H28O8 null ModelSEED 0 1 0 null 0 null null null null null OC[CH]1O[CH](OCC([CH]2CC[CH](CC2=O)C)(O)C)[CH]([CH]([CH]1O)O)O IRZZAYRPVZPEKL-UHFFFAOYSA-N 81236 InChI=1S/C16H28O8/c1-8-3-4-9(10(18)5-8)16(2,22)7-23-15-14(21)13(20)12(19)11(6-17)24-15/h8-9,11-15,17,19-22H,3-7H2,1-2H3 C17638 cpd17755 MNXM34406 Procyanidin B2 Procyanidin B2 C30H26O12 null ModelSEED 0 1 0 null 0 null null null null null Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O XFZJEEAOWLFHDH-NFJBMHMQSA-N HMDB33973 75632 InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1 C17639 CPD-1981 cpd17756 MNXM78114 Procyanidin B5 Procyanidin B5 C30H26O12 null ModelSEED 0 1 0 null 0 null null null null null Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc2c(c1O)C[C@H]([C@H](O2)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O GMISZFQPFDAPGI-CVJZBMGUSA-N HMDB38366 75621 InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26-,28-,29-,30-/m1/s1 C17640 cpd17757 MNXM46849 Cinncassiol C3 Cinncassiol C3 C20H30O7 null ModelSEED 0 1 0 null 0 null null null null null C[C@H]1CC[C@]2([C@@]3([C@@H]1O)O[C@@]1([C@@](C3=O)(C)[C@@](CC(=O)[C@]2(C)C1)(O)C(C)C)O)O IJPNDQQOKFKBRG-QFMBTDHOSA-N HMDB36859 81237 InChI=1S/C20H30O7/c1-10(2)17(24)8-12(21)15(4)9-19(26)16(17,5)14(23)20(27-19)13(22)11(3)6-7-18(15,20)25/h10-11,13,22,24-26H,6-9H2,1-5H3/t11-,13+,15-,16+,17-,18-,19-,20-/m0/s1 C17641 cpd17758 MNXM46848 Cinncassiol C2 Cinncassiol C2 C20H28O6 null ModelSEED 0 1 0 null 0 null null null null null CC(C1=CC(=O)[C@@]2(C[C@]3([C@]1(C)C(=O)[C@]1(O3)[C@]2(O)CC[C@@H]([C@H]1O)C)O)C)C GUZTTZMSRBAQKX-PCPWBOBISA-N HMDB35168 81238 InChI=1S/C20H28O6/c1-10(2)12-8-13(21)16(4)9-19(25)17(12,5)15(23)20(26-19)14(22)11(3)6-7-18(16,20)24/h8,10-11,14,22,24-25H,6-7,9H2,1-5H3/t11-,14+,16-,17-,18-,19-,20-/m0/s1 C17642 cpd17759 MNXM46847 Cinncassiol C1 Cinncassiol C1 C20H28O7 null ModelSEED 0 1 0 null 0 null null null null null OC[C@@H](C1=CC(=O)[C@@]2(C[C@]3([C@]1(C)C(=O)[C@]1(O3)[C@]2(O)CC[C@@H]([C@H]1O)C)O)C)C BKRBOORGXGTRIL-PKUNEWLESA-N 81239 InChI=1S/C20H28O7/c1-10-5-6-18(25)16(3)9-19(26)17(4,12(7-13(16)22)11(2)8-21)15(24)20(18,27-19)14(10)23/h7,10-11,14,21,23,25-26H,5-6,8-9H2,1-4H3/t10-,11-,14+,16-,17-,18-,19-,20-/m0/s1 C17643 cpd17760 MNXM10417 Ursocholate Ursocholate C24H39O5 null ModelSEED -1 1 0 null 0 null null null null null C[C@H](CCC(=O)[O-])[C@H]2(CC[C@H]3([C@@H]4([C@@H](O)C[C@@H]1(C[C@H](O)CC[C@@](C)1[C@@H](C[C@H](O)[C@](C)23)4)))) BHQCQFFYRZLCQQ-UTLSPDKDSA-M HMDB00917 81240 InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1 C17644 CPD-12450 cpd17761 MNXM46845 Cinncassiol A Cinncassiol A C20H30O7 null ModelSEED 0 1 0 null 0 null null null null null OC[CH](C1=C(C)[C@]2([C@](C1)(O)[C@@]1(C)CC(=O)O[C@@]32[C@]1(O)CC[C@@H]([C@H]3O)C)O)C WIFHAKQJYHVTQK-TZKDRYALSA-N HMDB35164 81241 InChI=1S/C20H30O7/c1-10-5-6-17(24)16(4)8-14(22)27-20(17,15(10)23)19(26)12(3)13(11(2)9-21)7-18(16,19)25/h10-11,15,21,23-26H,5-9H2,1-4H3/t10-,11?,15+,16-,17-,18+,19+,20+/m0/s1 C17645 cpd17762 MNXM1374 12-Epideoxycholic acid 12-Epideoxycholate C24H40O4 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)[O-])C)C)C KXGVEGMKQFWNSR-MFSKYVBHSA-M HMDB00411 81242 InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18-,19+,20+,21-,23+,24-/m1/s1 C17646 cpd17763 MNXM41493 alpha-Muricholate alpha-Muricholate C24H40O5 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1CC[C@]2([C@@H](C1)[C@H](O)[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)[O-])C)C)O)C DKPMWHFRUGMUKF-GDYCBZMLSA-M HMDB00506 134116;81243 InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1 C17647 CPD-16585 cpd17764 MNXM56971 Hyocholate Hyocholate C24H40O5 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1CC[C@]2([C@@H](C1)[C@@H](O)[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)[O-])C)C)O)C DKPMWHFRUGMUKF-KWXDGCAGSA-M HMDB00760 133661;81244 InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1 C17649 cpd17765 MNXM89052 Vulpecholate Vulpecholate C24H40O5 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1C[C@H](O)[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)[O-])C)C)O)C GYUVAHWOVINGNE-RMVWDZDYSA-M 81245 InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15+,16-,17+,18+,19-,20+,22+,23-,24+/m1/s1 C17650 cpd17766 MNXM723593 alpha-Phocaecholic acid alpha-Phocaecholic acid C24H40O6 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](C[C@H](C(=O)[O-])O)C)C)O)C UJYLRDMHTJWIQW-SWSYAYITSA-M 81246 InChI=1S/C24H40O6/c1-12(8-19(27)22(29)30)15-4-5-16-21-17(11-20(28)24(15,16)3)23(2)7-6-14(25)9-13(23)10-18(21)26/h12-21,25-28H,4-11H2,1-3H3,(H,29,30)/p-1/t12-,13+,14-,15-,16+,17+,18-,19-,20+,21+,23+,24-/m1/s1 C17651 cpd17767 MNXM46850 Cinncassiol D1 Cinncassiol D1 C20H32O5 null ModelSEED 0 1 0 null 0 null null null null null OC[CH]([C@@H]1C[C@@H]2[C@@]3([C@@]1(C)C1(O)O[C@@H]3[C@H]3[C@@H]([C@]2(C1)C)CC[C@]3(C)O)O)C RZCWUZMNOGOMNA-UBOJSRQSSA-N HMDB34676 81247 InChI=1S/C20H32O5/c1-10(8-21)12-7-13-16(2)9-19(23)18(12,4)20(13,24)15(25-19)14-11(16)5-6-17(14,3)22/h10-15,21-24H,5-9H2,1-4H3/t10?,11-,12-,13-,14+,15+,16+,17-,18+,19?,20+/m0/s1 C17652 cpd17768 MNXM46851 Cinncassiol D2 Cinncassiol D2 C20H32O6 null ModelSEED 0 1 0 null 0 null null null null null OC[CH]([C@@H]1C[C@@H]2[C@@]3([C@@]1(C)C1(O)O[C@@H]3[C@H]3[C@]([C@]2(C1)C)(O)CC[C@]3(C)O)O)C SHKTYUCWKCFSRV-CZKDAFKMSA-N HMDB34678 81248 InChI=1S/C20H32O6/c1-10(8-21)11-7-12-15(2)9-19(24)17(11,4)20(12,25)14(26-19)13-16(3,22)5-6-18(13,15)23/h10-14,21-25H,5-9H2,1-4H3/t10?,11-,12-,13+,14+,15-,16-,17+,18+,19?,20+/m0/s1 C17653 cpd17769 MNXM44164 beta-Phocaecholate beta-Phocaecholate C24H40O5 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](C[C@H](C(=O)[O-])O)C)C)O)C SLDVWYDDPPFGHK-WEZRZJDESA-M 81249 InChI=1S/C24H40O5/c1-13(10-20(27)22(28)29)16-4-5-17-21-18(7-9-24(16,17)3)23(2)8-6-15(25)11-14(23)12-19(21)26/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,20-,21+,23+,24-/m1/s1 C17654 cpd17770 MNXM46852 Cinncassiol D3 Cinncassiol D3 C20H32O6 null ModelSEED 0 1 0 null 0 null null null null null OC[CH]([C@@H]1C[C@@H]2[C@@]3([C@@]1(C)C1(O)O[C@@H]3[C@H]3[C@]([C@]2(C1)C)(O)C[C@@H]([CH]3C)O)O)C HQUSKUTUDDZKOD-SPYAUYPFSA-N HMDB36854 81250 InChI=1S/C20H32O6/c1-9(7-21)11-5-13-16(3)8-19(24)17(11,4)20(13,25)15(26-19)14-10(2)12(22)6-18(14,16)23/h9-15,21-25H,5-8H2,1-4H3/t9?,10?,11-,12-,13-,14-,15+,16-,17+,18+,19?,20+/m0/s1 C17655 cpd17771 MNXM46853 Cinncassiol D4 Cinncassiol D4 C20H32O5 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1C[C@]2([C@@H]([C@@H]1C)[C@H]1OC3(C[C@@]2(C)[C@H]2[C@]1(O)[C@@]3([C@@H](C2)C(C)C)C)O)O HYKMWLWHCAPOKZ-JSZONCCWSA-N HMDB35064 81251 InChI=1S/C20H32O5/c1-9(2)11-6-13-16(4)8-19(23)17(11,5)20(13,24)15(25-19)14-10(3)12(21)7-18(14,16)22/h9-15,21-24H,6-8H2,1-5H3/t10-,11+,12+,13+,14+,15-,16+,17-,18-,19?,20-/m1/s1 C17656 cpd17772 MNXM44469 Bitocholate Bitocholate C24H40O5 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](C[C@H](C(=O)[O-])O)C)C)C JVQJVQQIJKFTBS-OIQRMTBLSA-M 81252 InChI=1S/C24H40O5/c1-13(10-20(26)22(28)29)17-6-7-18-16-5-4-14-11-15(25)8-9-23(14,2)19(16)12-21(27)24(17,18)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,15-,16+,17-,18+,19+,20-,21+,23+,24-/m1/s1 C17657 cpd17773 MNXM162429 Isolithocholate Isolithocholate C24H39O3 null ModelSEED -1 1 0 null 0 null null null null null C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C SMEROWZSTRWXGI-WFVDQZAMSA-M HMDB00717 87728 InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,17+,18+,19-,20+,21+,23+,24-/m1/s1 C17658 CPD-18797 cpd17774 MNXM46854 Cinncassiol E Cinncassiol E C20H30O8 null ModelSEED 0 1 0 null 0 null null null null null CC([C@]12O[C@@]3(C4([CH]2[C@]2([C@](C1)([C@@]3(O)[C@](O4)([C@]1([C@]2(O)CC[C@H]1C)O)O)O)C)O)C)C KFWCNRCQYZWAFT-LVSPXQLDSA-N HMDB36857 81254 InChI=1S/C20H30O8/c1-9(2)14-8-16(22)12(4)11(14)18(24)13(5,27-14)19(16,25)20(26,28-18)17(23)10(3)6-7-15(12,17)21/h9-11,21-26H,6-8H2,1-5H3/t10-,11?,12-,13-,14-,15+,16-,17+,18?,19-,20-/m1/s1 C17659 cpd17775 MNXM57865 Isochenodeoxycholate Isochenodeoxycholate C24H40O4 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)[O-])C)C)O)C RUDATBOHQWOJDD-JGFDLHJZSA-M HMDB00361 87730;88102;81255 InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1 C17660 CPD-18826 cpd17776 MNXM162542 Isodeoxycholate Isodeoxycholate C24H40O4 null ModelSEED 0 1 0 null 0 null null null null null [O-]C(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CCCC2)C KXGVEGMKQFWNSR-OFYXWCICSA-M HMDB00438;HMDB02536 81256;87733;88098 InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1 C17661;C20865 CPD-18796 cpd17777 MNXM58387 Isoursodeoxycholate Isoursodeoxycholate C24H40O4 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)[O-])C)C)O)C RUDATBOHQWOJDD-DNMBCGTGSA-M HMDB00686 43419;36236;43417;78602 InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1 C17662 cpd17778 MNXM36784 3-Phenylpropyl acetate Hydrocinnamyl acetate C11H14O2 null ModelSEED 0 1 0 null 0 null null null null null CC(=O)OCCCc1ccccc1 JRJGKUTZNBZHNK-UHFFFAOYSA-N HMDB33386 81257 InChI=1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3 C17663 cpd17779 MNXM491210 Allochenodeoxycholate Allochenodeoxycholate C24H40O4 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1CC[C@]2([C@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)[O-])C)C)O)C RUDATBOHQWOJDD-IKAPKQLESA-M HMDB00514 81258 InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 C17664 cpd17780 MNXM35425 2-Phenylpropyl acetate 2-Phenylpropyl acetate C11H14O2 null ModelSEED 0 1 0 null 0 null null null null null C[CH](c1ccccc1)COC(=O)C RVPTTWAAIKMYAH-UHFFFAOYSA-N 81259 InChI=1S/C11H14O2/c1-9(8-13-10(2)12)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3 C17665 cpd17781 MNXM32984 1-Phenylpropyl acetate 1-Phenylpropyl acetate C11H14O2 null ModelSEED 0 1 0 null 0 null null null null null CC[CH](c1ccccc1)OC(=O)C KPUCACGWLYWKKD-UHFFFAOYSA-N 81260 InChI=1S/C11H14O2/c1-3-11(13-9(2)12)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3 C17666 cpd17782 MNXM43064 Avicholate Avicholate C24H40O5 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2[C@@H](CCC(=O)[O-])C)O)C)O)C PFMAXGIVRQIQPX-JSFQCDATSA-M 81261 InChI=1S/C24H40O5/c1-13(4-5-20(28)29)22-19(27)12-17-21-16(7-9-24(17,22)3)23(2)8-6-15(25)10-14(23)11-18(21)26/h13-19,21-22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16+,17+,18-,19-,21-,22+,23+,24+/m1/s1 C17667 cpd17783 MNXM55825 Haemulcholate Haemulcholate C24H40O5 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H](CC(=O)[O-])O)C)C)O)C IPSHXEXQGICLQN-KLRYQPFDSA-M 81262 InChI=1S/C24H40O5/c1-13(19(26)12-21(28)29)16-4-5-17-22-18(7-9-24(16,17)3)23(2)8-6-15(25)10-14(23)11-20(22)27/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,15+,16+,17-,18-,19-,20+,22-,23-,24+/m0/s1 C17668 cpd17784 MNXM46689 Chryso-obtusin Chryso-obtusin C19H18O7 null ModelSEED 0 1 0 null 0 null null null null null COc1c(OC)cc2c(c1OC)C(=O)c1c(C2=O)cc(c(c1OC)O)C ZMDXTRSTKHTSCE-UHFFFAOYSA-N HMDB34218 81263 InChI=1S/C19H18O7/c1-8-6-9-12(18(25-4)14(8)20)16(22)13-10(15(9)21)7-11(23-2)17(24-3)19(13)26-5/h6-7,20H,1-5H3 C17669 cpd17785 MNXM43011 Aurantio-obtusin Aurantio-obtusin C17H14O7 null ModelSEED 0 1 0 null 0 null null null null null COc1c2c(cc(c1O)C)C(=O)c1c(C2=O)c(O)c(c(c1)O)OC RNXZPKOEJUFJON-UHFFFAOYSA-N 37386 InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3 C17670 cpd17786 MNXM64955 Norrubrofusarin Norrubrofusarin C14H10O5 null ModelSEED 0 1 0 null 0 null null null null null [O-]c1cc([O-])c2c(c1)C=c1c(C2=[O+])c([O-])cc([oH+]1)C RVRLLYKHCMHGKV-UHFFFAOYSA-M HMDB33911 81264 InChI=1S/C14H10O5/c1-6-2-9(16)13-11(19-6)4-7-3-8(15)5-10(17)12(7)14(13)18/h2-5,15,17-18H,1H3/p-1 C17671 CPD-18241 cpd17787 MNXM87469 Torachrysone Torachrysone C14H14O4 null ModelSEED 0 1 0 null 0 null null null null null COc1cc(O)c2c(c1)cc(c(c2O)C(=O)C)C BIJOPUWEMBBDEG-UHFFFAOYSA-N HMDB38473 81265 InChI=1S/C14H14O4/c1-7-4-9-5-10(18-3)6-11(16)13(9)14(17)12(7)8(2)15/h4-6,16-17H,1-3H3 C17672 cpd17788 MNXM87470 Toralactone Toralactone C15H12O5 null ModelSEED 0 1 0 null 0 null null null null null COc1cc2cc3cc(C)oc(=O)c3c(c2c(c1)O)O WEHXAEGTVPWKDY-UHFFFAOYSA-N HMDB38549 78029 InChI=1S/C15H12O5/c1-7-3-8-4-9-5-10(19-2)6-11(16)12(9)14(17)13(8)15(18)20-7/h3-6,16-17H,1-2H3 C17673 cpd17789 MNXM45772 Cassiaside B2 Cassiaside B2 C39H52O25 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(OC)cc4c3c(O)c3c(c4)oc(cc3=O)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O HFJDWELARBQGBQ-PFLZFKCOSA-M HMDB32833 81266 InChI=1S/C39H52O25/c1-11-3-14(42)22-15(58-11)5-12-4-13(55-2)6-16(21(12)27(22)47)59-38-32(52)29(49)24(44)19(62-38)10-57-37-34(54)35(26(46)18(8-41)61-37)64-39-33(53)30(50)25(45)20(63-39)9-56-36-31(51)28(48)23(43)17(7-40)60-36/h3-6,17-20,23-26,28-41,43-54H,7-10H2,1-2H3/p-1/t17-,18-,19-,20-,23-,24-,25-,26-,28+,29+,30+,31-,32-,33-,34-,35+,36-,37-,38-,39+/m1/s1 C17674 cpd17790 MNXM64347 Neocarthamin Neocarthamin C21H22O11 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](Oc2c3C(=O)C[C@H](Oc3cc(c2O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O UBFTZAGDGOMJQE-SACPXRHSSA-N HMDB37476 81267 InChI=1S/C21H22O11/c22-7-14-17(27)18(28)19(29)21(31-14)32-20-15-10(24)5-12(8-1-3-9(23)4-2-8)30-13(15)6-11(25)16(20)26/h1-4,6,12,14,17-19,21-23,25-29H,5,7H2/t12-,14+,17+,18-,19+,21-/m0/s1 C17675 cpd17791 MNXM104098 Cryptomeridiol Proximadiol C15H28O2 null ModelSEED 0 1 0 null 0 null null null null null CC([C@@H]1CC[C@@]2([C@@H](C1)[C@](C)(O)CCC2)C)(O)C LKKDASYGWYYFIK-QHSBEEBCSA-N 67796 InChI=1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3/t11-,12-,14-,15-/m1/s1 C17676 cpd17792 MNXM60963 Magnoloside A Magnoloside A C29H36O15 null ModelSEED 0 1 0 null 0 null null null null null OC[CH]1O[CH](OCCc2ccc(c(c2)O)O)[CH]([CH]([CH]1O)OC(=O)/C=C/c1ccc(c(c1)O)O)O[CH]1O[CH](C)[CH]([CH]([CH]1O)O)O QLZWUGOYBODRLF-QPJJXVBHSA-N 81268 InChI=1S/C29H36O15/c1-13-22(36)24(38)25(39)28(41-13)44-27-26(43-21(35)7-4-14-2-5-16(31)18(33)10-14)23(37)20(12-30)42-29(27)40-9-8-15-3-6-17(32)19(34)11-15/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+ C17678 cpd17793 MNXM60964 Magnoloside B Magnoloside B C35H46O20 null ModelSEED 0 1 0 null 0 null null null null null OC[CH]1O[CH](OC[CH]2O[CH](OCCc3ccc(c(c3)O)O)[CH]([CH]([CH]2O)OC(=O)/C=C/c2ccc(c(c2)O)O)O[CH]2O[CH](C)[CH]([CH]([CH]2O)O)O)[CH]([CH]([CH]1O)O)O MGCIVWNKCIWQHX-QPJJXVBHSA-N 81269 InChI=1S/C35H46O20/c1-14-24(42)27(45)30(48)34(51-14)55-32-31(54-23(41)7-4-15-2-5-17(37)19(39)10-15)26(44)22(13-50-33-29(47)28(46)25(43)21(12-36)52-33)53-35(32)49-9-8-16-3-6-18(38)20(40)11-16/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+ C17679 cpd17794 MNXM60965 Magnoloside C Magnoloside C C41H56O25 null ModelSEED 0 1 0 null 0 null null null null null OC[CH]1O[CH](OC[CH]2O[CH](OCCc3ccc(c(c3)O)O)[CH]([CH]([CH]2O)OC(=O)/C=C/c2ccc(c(c2)O)O)O[CH]2O[CH](C)[CH]([CH]([CH]2O)O)O)[CH]([CH]([CH]1O[CH]1O[CH](CO)[CH]([CH]([CH]1O)O)O)O)O GICILYIKUQJYMI-QPJJXVBHSA-N 81270 InChI=1S/C41H56O25/c1-15-26(49)29(52)32(55)39(60-15)66-37-36(64-25(48)7-4-16-2-5-18(44)20(46)10-16)28(51)24(63-41(37)58-9-8-17-3-6-19(45)21(47)11-17)14-59-38-34(57)31(54)35(23(13-43)62-38)65-40-33(56)30(53)27(50)22(12-42)61-40/h2-7,10-11,15,22-24,26-47,49-57H,8-9,12-14H2,1H3/b7-4+ C17680 cpd17795 MNXM64337 Neoarctin A Neoarctin A C42H46O12 null ModelSEED 0 1 0 null 0 null null null null null COc1cc(ccc1Oc1ccc(cc1OC)C[CH]1C(=O)OC[CH]1Cc1cc(OC)c(c(c1)OC)O)C[CH]1C(=O)OC[CH]1Cc1ccc(c(c1)OC)OC UZWZHUIBKPSRGH-UHFFFAOYSA-N 81271 InChI=1S/C42H46O12/c1-46-32-10-7-24(17-35(32)47-2)13-28-22-52-41(44)30(28)15-25-8-11-33(36(18-25)48-3)54-34-12-9-26(19-37(34)49-4)16-31-29(23-53-42(31)45)14-27-20-38(50-5)40(43)39(21-27)51-6/h7-12,17-21,28-31,43H,13-16,22-23H2,1-6H3 C17682 cpd17796 MNXM64338 Neoarctin B Neoarctin B C42H46O12 null ModelSEED 0 1 0 null 0 null null null null null COc1cc(ccc1c1ccc(cc1OC)C[CH]1COC(=O)[CH]1Cc1cc(OC)c(c(c1)OC)O)C[CH]1COC(=O)[CH]1Cc1cc(OC)c(c(c1)OC)O TYEFCPJCPSRVMT-UHFFFAOYSA-N 81272 InChI=1S/C42H46O12/c1-47-33-15-23(11-27-21-53-41(45)31(27)13-25-17-35(49-3)39(43)36(18-25)50-4)7-9-29(33)30-10-8-24(16-34(30)48-2)12-28-22-54-42(46)32(28)14-26-19-37(51-5)40(44)38(20-26)52-6/h7-10,15-20,27-28,31-32,43-44H,11-14,21-22H2,1-6H3 C17683 cpd17797 MNXM59750 Lappaol A Lappaol A C30H32O9 null ModelSEED 0 1 0 null 0 null null null null null COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(c(c2)OC)O)cc2c1O[C@@H]([C@H]2CO)c1ccc(c(c1)OC)O PYLYQTVVQXPBIJ-OUZJQUPYSA-N 81273 InChI=1S/C30H32O9/c1-35-25-11-16(4-6-23(25)32)9-20-19(15-38-30(20)34)8-17-10-21-22(14-31)28(39-29(21)27(12-17)37-3)18-5-7-24(33)26(13-18)36-2/h4-7,10-13,19-20,22,28,31-33H,8-9,14-15H2,1-3H3/t19-,20+,22-,28+/m0/s1 C17684 cpd17798 MNXM59751 Lappaol B Lappaol B C31H34O9 null ModelSEED 0 1 0 null 0 null null null null null COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(c(c2)OC)OC)cc2c1O[C@@H]([C@H]2CO)c1ccc(c(c1)OC)O KNSPNZVXPUCWMJ-WHNHDLKRSA-N 81274 InChI=1S/C31H34O9/c1-35-25-8-5-17(12-27(25)37-3)9-20-16-39-31(34)21(20)10-18-11-22-23(15-32)29(40-30(22)28(13-18)38-4)19-6-7-24(33)26(14-19)36-2/h5-8,11-14,20-21,23,29,32-33H,9-10,15-16H2,1-4H3/t20-,21+,23-,29+/m0/s1 C17685 cpd17799 MNXM59752 Lappaol C Lappaol C C30H34O10 null ModelSEED 0 1 0 null 0 null null null null null COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(c(c2)OC)O)cc(c1O)[CH]([CH](c1ccc(c(c1)OC)O)O)CO BWOAMGHNXHLWMX-BAOMQRJLSA-N 81275 InChI=1S/C30H34O10/c1-37-25-11-16(4-6-23(25)32)9-20-19(15-40-30(20)36)8-17-10-21(29(35)27(12-17)39-3)22(14-31)28(34)18-5-7-24(33)26(13-18)38-2/h4-7,10-13,19-20,22,28,31-35H,8-9,14-15H2,1-3H3/t19-,20+,22?,28?/m0/s1 C17686 cpd17800 MNXM491212 Allodeoxycholate Allodeoxycholate C24H40O4 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)[O-])C)C)C KXGVEGMKQFWNSR-WFTUMUMQSA-M HMDB00478 81276 InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 C17687 cpd17801 MNXM722419 Ursodeoxycholoyl-CoA Ursodeoxycholoyl-CoA C45H74N7O19P3S null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C)C)O)C IIWDDMINEZBCTG-RAVXBKQQSA-J 81277 InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,25+,26-,27?,28?,29?,30+,31-,34?,36-,37-,38?,42-,44+,45-/m1/s1 C17689 cpd17802 MNXM37203 4-(4-Hydroxyphenyl)-2-butanol 4-HPB C10H14O2 null ModelSEED 0 1 0 null 0 null null null null null C[CH](CCc1ccc(cc1)O)O SFUCGABQOMYVJW-UHFFFAOYSA-N 81278 InChI=1S/C10H14O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-8,11-12H,2-3H2,1H3 C17690 cpd17803 MNXM54873 Gentamicin A2 Gentamicin A2 C17H33N3O11 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)[NH3+] BIVUTZYWJNTGDG-GTMVCPGISA-Q 81279 InChI=1S/C17H33N3O11/c18-4-1-5(19)15(31-17-12(26)9(23)6(22)3-28-17)13(27)14(4)30-16-8(20)11(25)10(24)7(2-21)29-16/h4-17,21-27H,1-3,18-20H2/p+3/t4-,5+,6+,7+,8+,9-,10+,11+,12+,13-,14+,15-,16+,17+/m0/s1 C17701 CPD-14207 cpd17804 MNXM54877 Gentamicin X2 Gentamicin X2 C19H38N4O10 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O[C@H]2OC[C@]([C@@H]([C@H]2O)[NH2+]C)(C)O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)[NH3+] HFLKNINDVFJPQT-ZFAMMYHGSA-R 81280 InChI=1S/C19H38N4O10/c1-19(29)5-30-18(13(28)16(19)23-2)33-15-7(21)3-6(20)14(12(15)27)32-17-9(22)11(26)10(25)8(4-24)31-17/h6-18,23-29H,3-5,20-22H2,1-2H3/p+4/t6-,7+,8+,9+,10+,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1 C17702 CPD-14214 cpd17805 MNXM54848 Antibiotic G-418 G418 C20H40N4O10 null ModelSEED 0 1 0 null 0 null null null null null C[NH2+][C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H]([NH3+])C[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@H]([C@H](O)C)[C@H]([C@@H]([C@H]1[NH3+])O)O)[NH3+] BRZYSWJRSDMWLG-CAXSIQPQSA-R 42768;33028;42764 InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/p+4/t6?,7-,8+,9+,10+,11-,12-,13+,14+,15+,16-,17+,18+,19+,20-/m0/s1 C17703 CPD-14209 cpd17806 MNXM42250 Antibiotic JI-20A JI-20A C19H39N5O9 null ModelSEED 0 1 0 null 0 null null null null null [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O[C@H]2OC[C@]([C@@H]([C@H]2O)[NH2+]C)(C)O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)[NH3+] YQGZDAPJXRYYLX-ZFAMMYHGSA-S 81281 InChI=1S/C19H39N5O9/c1-19(29)5-30-18(13(28)16(19)24-2)33-15-7(22)3-6(21)14(12(15)27)32-17-9(23)11(26)10(25)8(4-20)31-17/h6-18,24-29H,3-5,20-23H2,1-2H3/p+5/t6-,7+,8+,9+,10+,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1 C17704 CPD-14215 cpd17807 MNXM42251 Antibiotic JI-20B JI-20B C20H41N5O9 null ModelSEED 0 1 0 null 0 null null null null null C[NH2+][C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H]([NH3+])C[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@H]([C@H]([NH3+])C)[C@H]([C@@H]([C@H]1[NH3+])O)O)[NH3+] WYJSPPYVEJPMJA-DJWUNRQOSA-S 81282 InChI=1S/C20H41N5O9/c1-6(21)14-11(27)10(26)9(24)18(32-14)33-15-7(22)4-8(23)16(12(15)28)34-19-13(29)17(25-3)20(2,30)5-31-19/h6-19,25-30H,4-5,21-24H2,1-3H3/p+5/t6-,7+,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-,18-,19-,20+/m1/s1 C17705 CPD-14210 cpd17808 MNXM54876 Gentamicin C2b Sagamicin C20H41N5O7 null ModelSEED 0 1 0 null 0 null null null null null C[NH2+]C[C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H]([NH3+])C[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@]([C@@H]([C@H]1O)[NH2+]C)(C)O)[NH3+])[NH3+] DNYGXMICFMACRA-XHEDQWPISA-S 81283 InChI=1S/C20H41N5O7/c1-20(28)8-29-19(14(27)17(20)25-3)32-16-12(23)6-11(22)15(13(16)26)31-18-10(21)5-4-9(30-18)7-24-2/h9-19,24-28H,4-8,21-23H2,1-3H3/p+5/t9-,10+,11-,12+,13-,14+,15+,16-,17+,18+,19+,20-/m0/s1 C17706 CPD-15231 cpd17809 MNXM723111 Lividomycin A Lividomycin A C29H55N5O18 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](C[NH3+])[C@H]([C@@H]([C@H]1[NH3+])O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O[C@@H]1[C@@H](O)[C@H]([NH3+])C[C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H](C[C@H]1[NH3+])O)[NH3+] DBLVDAUGBTYDFR-SWMBIRFSSA-S 43663;71961 InChI=1S/C29H55N5O18/c30-3-11-23(51-28-20(43)19(42)17(40)13(5-36)47-28)18(41)15(34)27(45-11)50-24-14(6-37)48-29(21(24)44)52-25-16(39)7(31)1-8(32)22(25)49-26-9(33)2-10(38)12(4-35)46-26/h7-29,35-44H,1-6,30-34H2/p+5/t7-,8+,9-,10+,11+,12-,13-,14-,15-,16+,17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1 C17707 CPD-14175 cpd17810 MNXM42894 Fortimicin A Astromicin C17H35N5O6 null ModelSEED 0 1 0 null 0 null null null null null CO[C@@H]1[C@H]([C@@H](O)[C@@H]([C@H]([C@@H]1O)[NH3+])O[C@H]1O[C@@H](CC[C@H]1[NH3+])[C@@H]([NH3+])C)N(C(=O)C[NH3+])C BIDUPMYXGFNAEJ-APGVDKLISA-R 37923 InChI=1S/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3/p+4/t7-,8+,9-,11-,12-,13-,14+,15+,16+,17+/m0/s1 C17708 cpd17811 MNXM53822 Fortimicin B Fortimicin B C15H32N4O5 null ModelSEED 0 1 0 null 0 null null null null null C[NH2+][C@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@@H]([NH3+])C)[C@H]([C@@H]([C@@H]1OC)O)[NH3+] WFMQYKIRAVMXSU-LCVFDZPESA-R 81284 InChI=1S/C15H32N4O5/c1-6(16)8-5-4-7(17)15(23-8)24-13-9(18)11(20)14(22-3)10(19-2)12(13)21/h6-15,19-21H,4-5,16-18H2,1-3H3/p+4/t6-,7+,8-,9-,10-,11-,12+,13+,14+,15+/m0/s1 C17709 cpd17812 MNXM81486 Sannamycin A Istamycin A C17H35N5O5 null ModelSEED 0 1 0 null 0 null null null null null C[NH2+]C[C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H]([NH3+])C[C@@H]([C@H]([C@H]1O)N(C(=O)C[NH3+])C)OC)[NH3+] NEFDRWXEVITQMN-JWYRXTSNSA-R 81285 InChI=1S/C17H35N5O5/c1-21-8-9-4-5-10(19)17(26-9)27-16-11(20)6-12(25-3)14(15(16)24)22(2)13(23)7-18/h9-12,14-17,21,24H,4-8,18-20H2,1-3H3/p+4/t9-,10+,11-,12-,14+,15+,16+,17+/m0/s1 C17710 cpd17813 MNXM81487 Sannamycin B Sannamycin B C15H32N4O4 null ModelSEED 0 1 0 null 0 null null null null null C[NH2+]C[C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H]([NH3+])C[C@@H]([C@H]([C@H]1O)[NH2+]C)OC)[NH3+] GKYYNFPFPFRFFN-LHPGNBRISA-R 81286 InChI=1S/C15H32N4O4/c1-18-7-8-4-5-9(16)15(22-8)23-14-10(17)6-11(21-3)12(19-2)13(14)20/h8-15,18-20H,4-7,16-17H2,1-3H3/p+4/t8-,9+,10-,11-,12+,13+,14+,15+/m0/s1 C17711 cpd17814 MNXM67668 Paromomycin II Neomycin F C23H45N5O14 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](C[NH3+])[C@H]([C@@H]([C@H]1[NH3+])O)O)O)O[C@@H]1[C@@H](O)[C@H]([NH3+])C[C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O)[NH3+] UOZODPSAJZTQNH-VZXHOKRSSA-S 81287 InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/p+5/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C17712 CPD-14177 cpd17815 MNXM51380 dl-alpha-Tocopheryl sodium phosphate dl-alpha-Tocopheryl sodium phosphate C29H50NaO5P null ModelSEED 0 1 0 null 0 null null null null null null 81288 C17713 cpd17816 MNXM48926 Dehydrofalcarinol Dehydrofalcarinol C17H22O null ModelSEED 0 1 0 null 0 null null null null null C=CCCCCC/C=C\CC#CC#C[C@@H](C=C)O JRLHSTVTOOELAF-QXPKXGMISA-N 81289 InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3-4,10-11,17-18H,1-2,5-9,12H2/b11-10-/t17-/m1/s1 C17716 cpd17817 MNXM38288 5-Phenyl-1,3-pentadiyne 5-Phenyl-1,3-pentadiyne C11H8 null ModelSEED 0 1 0 null 0 null null null null null C#CC#CCc1ccccc1 ZZGANZXITREHOP-UHFFFAOYSA-N HMDB32948 81290 InChI=1S/C11H8/c1-2-3-5-8-11-9-6-4-7-10-11/h1,4,6-7,9-10H,8H2 C17717 cpd17818 MNXM82963 Sulfamethoxazole sodium Sulfamethoxazole sodium C10H10N3NaO3S null ModelSEED 0 1 0 null 0 null null null null null Nc1ccc(cc1)S(=O)(=O)[N-]c1nocc1C.[Na] WDTODOXBYLKKKB-UHFFFAOYSA-N 81291 InChI=1S/C10H10N3O3S.Na/c1-7-6-16-12-10(7)13-17(14,15)9-4-2-8(11)3-5-9;/h2-6H,11H2,1H3;/q-1;+1 C17718 cpd17819 MNXM83578 Tenitramine Tenitramine C10H20N6O12 null ModelSEED 0 1 0 null 0 null null null null null O=N(=O)OCCN(CC[NH+](CCON(=O)=O)CCON(=O)=O)CCON(=O)=O DLDKCSIJFIPYRK-UHFFFAOYSA-O 81292 InChI=1S/C10H20N6O12/c17-13(18)25-7-3-11(4-8-26-14(19)20)1-2-12(5-9-27-15(21)22)6-10-28-16(23)24/h1-10H2/p+1 C17719 cpd17820 MNXM50627 Difenpiramide Difenpiramide C19H16N2O null ModelSEED 0 1 0 null 0 null null null null null O=C(Nc1ccccn1)Cc1ccc(cc1)c1ccccc1 PWHROYKAGRUWDQ-UHFFFAOYSA-N 76130 InChI=1S/C19H16N2O/c22-19(21-18-8-4-5-13-20-18)14-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-13H,14H2,(H,20,21,22) C17720 cpd17821 MNXM88897 Vinyl ether Vinyl ether C4H6O null ModelSEED 0 1 0 null 0 null null null null null C=COC=C QYKIQEUNHZKYBP-UHFFFAOYSA-N 81293 InChI=1S/C4H6O/c1-3-5-4-2/h3-4H,1-2H2 C17721 cpd17822 MNXM64239 Narcobarbital Narcobarbital C11H15BrN2O3 null ModelSEED 0 1 0 null 0 null null null null null BrC(=C)CC1(C(C)C)C(=O)NC(=O)N(C1=O)C WGMASVSHOSNKMF-UHFFFAOYSA-N 81294 InChI=1S/C11H15BrN2O3/c1-6(2)11(5-7(3)12)8(15)13-10(17)14(4)9(11)16/h6H,3,5H2,1-2,4H3,(H,13,15,17) C17722 cpd17823 MNXM61527 Metabutethamine Metabutethamine C13H20N2O2 null ModelSEED 0 1 0 null 0 null null null null null CC(C[NH2+]CCOC(=O)c1cccc(c1)N)C BXMFKNRZTLNAFY-UHFFFAOYSA-O 81295 InChI=1S/C13H20N2O2/c1-10(2)9-15-6-7-17-13(16)11-4-3-5-12(14)8-11/h3-5,8,10,15H,6-7,9,14H2,1-2H3/p+1 C17723 cpd17824 MNXM52680 Ethadione Ethadione C7H11NO3 null ModelSEED 0 1 0 null 0 null null null null null CCN1C(=O)OC(C1=O)(C)C SIGSNYAYBSJATD-UHFFFAOYSA-N 81296 InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3 C17724 cpd17825 MNXM56099 Heptabarbital Heptabarbital C13H18N2O3 null ModelSEED 0 1 0 null 0 null null null null null CCC1(C(=O)NC(=O)NC1=O)C1=CCCCCC1 PAZQYDJGLKSCSI-UHFFFAOYSA-N HMDB15443 81297 InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18) C17725 cpd17826 MNXM44153 beta-Muricholate beta-Muricholate C24H40O5 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1CC[C@]2([C@@H](C1)[C@H](O)[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)[O-])C)C)O)C DKPMWHFRUGMUKF-CRKPLTDNSA-M HMDB00415 134119;81298 InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1 C17726 CPD-16583 cpd17827 MNXM588484 omega-Muricholate omega-Muricholate C24H40O5 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1CC[C@]2([C@@H](C1)[C@@H](O)[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)[O-])C)C)O)C DKPMWHFRUGMUKF-NTPBNISXSA-M HMDB00364;HMDB06053 81299 InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17+,18+,20+,21-,22-,23-,24-/m1/s1 C17727 cpd17828 MNXM57088 Idanpramine Idanpramine C24H29N3O4 null ModelSEED 0 1 0 null 0 null null null null null COc1ccc(cc1)C1(NC(=O)N(C1=O)CC[NH+]1CCCCC1)c1ccc(cc1)OC HVYGXNYMNHSBGD-UHFFFAOYSA-O 81300 InChI=1S/C24H29N3O4/c1-30-20-10-6-18(7-11-20)24(19-8-12-21(31-2)13-9-19)22(28)27(23(29)25-24)17-16-26-14-4-3-5-15-26/h6-13H,3-5,14-17H2,1-2H3,(H,25,29)/p+1 C17728 cpd17829 MNXM64564 Nicofetamide Nicofetamide C20H18N2O null ModelSEED 0 1 0 null 0 null null null null null O=C(c1cccnc1)N[CH](c1ccccc1)Cc1ccccc1 DWODOIKZDGJOPQ-UHFFFAOYSA-N 81301 InChI=1S/C20H18N2O/c23-20(18-12-7-13-21-15-18)22-19(17-10-5-2-6-11-17)14-16-8-3-1-4-9-16/h1-13,15,19H,14H2,(H,22,23) C17729 cpd17830 MNXM76936 Piperidione Piperidione C9H15NO2 null ModelSEED 0 1 0 null 0 null null null null null CCC1(CC)C(=O)CCNC1=O RGEVWUKXWFOAID-UHFFFAOYSA-N 81302 InChI=1S/C9H15NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h3-6H2,1-2H3,(H,10,12) C17730 cpd17831 MNXM161143 Sodium folinate Sodium folinate C20H22N7NaO7 null ModelSEED 0 1 0 null 0 null null null null null O=CN1[CH](CNc2ccc(cc2)C(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])CNc2c1c(=O)[nH]c(n2)N.[Na] UDDUKFYJPZYIPC-ZEDZUCNESA-M 81303 InChI=1S/C20H23N7O7.Na/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);/q;+1/p-1/t12?,13-;/m0./s1 C17731 cpd17832 MNXM157675 Magnesium peroxide Magnesium peroxide MgO2 null ModelSEED 0 1 0 null 0 null null null null null OO.[Mg+2] SPAGIJMPHSUYSE-UHFFFAOYSA-N 81304 InChI=1S/Mg.O2/c;1-2/q+2;-2 C17732 cpd17833 MNXM10431 7-Oxateasterone 7-Oxateasterone C28H48O5 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1CC[C@]2([CH](C1)C(=O)OC[CH]1[CH]2CC[C@]2([CH]1CC[CH]2[C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)C)C LLFIMDUWAVPJEJ-DFZGJWFWSA-N 81305 InChI=1S/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3/t16-,17-,18-,19?,20?,21?,22?,23?,24+,25+,27+,28+/m0/s1 C17733 CPD-12498 cpd17834 MNXM40065 Acetoxolone Acetoxolone C32H48O5 null ModelSEED 0 1 0 null 0 null null null null null CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)[O-])C)C)C FTQDJVZNPJRVPG-XWEVEMRCSA-M 81306 InChI=1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/p-1/t21-,23-,24-,25+,28+,29-,30-,31+,32+/m0/s1 C17734 cpd17835 MNXM10432 7-Oxatyphasterol 7-Oxatyphasterol C28H48O5 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1CC[C@]2([CH](C1)C(=O)OC[CH]1[CH]2CC[C@]2([CH]1CC[CH]2[C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)C)C LLFIMDUWAVPJEJ-IPLAFFEMSA-N 81307 InChI=1S/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3/t16-,17-,18+,19?,20?,21?,22?,23?,24+,25+,27+,28+/m0/s1 C17735 CPD-12497 cpd17836 MNXM40830 Allocholic acid Allocholate C24H40O5 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1CC[C@]2([C@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)[O-])C)C)O)C BHQCQFFYRZLCQQ-PGHAKIONSA-M HMDB00505 81308 InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 C17737 CPD-16581 cpd17837 MNXM3684 p-Coumaroyl-diketide-CoA p-Coumaroyl-diketide-CoA C32H44N7O19P3S null ModelSEED 0 1 0 null 0 null null null null null O=C(NCCSC(=O)CC(=O)/C=C/c1ccc(cc1)O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O FZWJGTSJBJBNKS-VVHSVQLPSA-J 71211;71215 InChI=1S/C32H44N7O19P3S/c1-32(2,27(45)30(46)35-10-9-22(42)34-11-12-62-23(43)13-20(41)8-5-18-3-6-19(40)7-4-18)15-55-61(52,53)58-60(50,51)54-14-21-26(57-59(47,48)49)25(44)31(56-21)39-17-38-24-28(33)36-16-37-29(24)39/h3-8,16-17,21,25-27,31,40,44-45H,9-15H2,1-2H3,(H,34,42)(H,35,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-4/b8-5+/t21-,25-,26-,27+,31-/m1/s1 C17740 CPD-12184 cpd17838 MNXM3991 Feruloyl-diketide-CoA Feruloyl-diketide-CoA C33H46N7O20P3S null ModelSEED 0 1 0 null 0 null null null null null COc1cc(/C=C/C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)([O-])[O-])O)n2cnc3c2ncnc3N)[O-])[O-])(C)C)O)ccc1O KBVPPTKWCRMUEW-MKBARTHHSA-J 71221;71236 InChI=1S/C33H46N7O20P3S/c1-33(2,28(46)31(47)36-9-8-23(43)35-10-11-64-24(44)13-19(41)6-4-18-5-7-20(42)21(12-18)55-3)15-57-63(53,54)60-62(51,52)56-14-22-27(59-61(48,49)50)26(45)32(58-22)40-17-39-25-29(34)37-16-38-30(25)40/h4-7,12,16-17,22,26-28,32,42,45-46H,8-11,13-15H2,1-3H3,(H,35,43)(H,36,47)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/p-4/b6-4+/t22-,26-,27-,28?,32-/m1/s1 C17741 CPD-12180 cpd17839 MNXM3971 Demethoxycurcumin Demethoxycurcumin C20H18O5 null ModelSEED 0 1 0 null 0 null null null null null COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O)ccc1O HJTVQHVGMGKONQ-LUZURFALSA-N HMDB33801 65737 InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-12,21,24H,13H2,1H3/b9-4+,10-5+ C17742 CPD-12187 cpd17840 MNXM6195 Bisdemethoxycurcumin Bisdemethoxycurcumin C19H16O4 null ModelSEED 0 1 0 null 0 null null null null null O=C(CC(=O)/C=C/c1ccc(cc1)O)/C=C/c1ccc(cc1)O PREBVFJICNPEKM-YDWXAUTNSA-N HMDB02114 71045 InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+ C17743 CPD-12188 cpd17841 MNXM7615 1-(4-Hydroxyphenyl)-1-decene-3,5-dione 1-(4-Hydroxyphenyl)-1-decene-3,5-dione C16H20O3 null ModelSEED 0 1 0 null 0 null null null null null CCCCCC(=O)/C=C(/C=C/c1ccc(cc1)O)\O BWAVVEBSGHWPHL-QUHNVXOFSA-N 81309 InChI=1S/C16H20O3/c1-2-3-4-5-15(18)12-16(19)11-8-13-6-9-14(17)10-7-13/h6-12,17-18H,2-5H2,1H3/b11-8+,15-12- C17744 CPD-13647 cpd17842 MNXM6590 1-(3,4-Dihydroxyphenyl)-1-decene-3,5-dione 1-(3,4-Dihydroxyphenyl)-1-decene-3,5-dione C16H20O4 null ModelSEED 0 1 0 null 0 null null null null null CCCCCC(=O)CC(=O)/C=C/c1ccc(c(c1)O)O VORIGGILTDYIOW-ANFDWSRQSA-N 81310 InChI=1S/C16H20O4/c1-2-3-4-5-13(17)11-14(18)8-6-12-7-9-15(19)16(20)10-12/h6-11,17,19-20H,2-5H2,1H3/b8-6+,13-11- C17745 cpd17843 MNXM6947 1-Dehydro-[6]-gingerdione 1-Dehydro-[6]-gingerdione C17H22O4 null ModelSEED 0 1 0 null 0 null null null null null CCCCCC(=O)CC(=O)/C=C/c1ccc(c(c1)OC)O GPNSDXAINXYRNZ-YYKRUEADSA-N 81311 InChI=1S/C17H22O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h7-12,18,20H,3-6H2,1-2H3/b9-7+,14-12- C17746 cpd17844 MNXM10309 5-Hydroxy-1-(4-hydroxyphenyl)-3-decanone 5-Hydroxy-1-(4-hydroxyphenyl)-3-decanone C16H24O3 null ModelSEED 0 1 0 null 0 null null null null null CCCCC[CH](CC(=O)CCc1ccc(cc1)O)O FRMHHBSZEGRPOM-UHFFFAOYSA-N 81312 InChI=1S/C16H24O3/c1-2-3-4-5-15(18)12-16(19)11-8-13-6-9-14(17)10-7-13/h6-7,9-10,15,17-18H,2-5,8,11-12H2,1H3 C17747 cpd17845 MNXM6032 1-(3,4-Dihydroxyphenyl)-5-hydroxy-3-decanone 1-(3,4-Dihydroxyphenyl)-5-hydroxy-3-decanone C16H24O4 null ModelSEED 0 1 0 null 0 null null null null null CCCCC[CH](CC(=O)CCc1ccc(c(c1)O)O)O QYRSUDCXGPMNSS-UHFFFAOYSA-N 81313 InChI=1S/C16H24O4/c1-2-3-4-5-13(17)11-14(18)8-6-12-7-9-15(19)16(20)10-12/h7,9-10,13,17,19-20H,2-6,8,11H2,1H3 C17748 CPD-13495 cpd17846 MNXM5106 Curcumin monoglucoside Curcumin monoglucoside C27H30O11 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](Oc2ccc(cc2OC)/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O SHKKKJAZAXOQJJ-LVCGPBKYSA-N 81314 InChI=1S/C27H30O11/c1-35-21-11-15(5-9-19(21)31)3-7-17(29)13-18(30)8-4-16-6-10-20(22(12-16)36-2)37-27-26(34)25(33)24(32)23(14-28)38-27/h3-13,23-29,31-34H,14H2,1-2H3/b7-3+,8-4+,17-13-/t23-,24-,25+,26-,27-/m1/s1 C17749 CPD-6622 cpd17847 MNXM7210 Curcumin diglucoside Curcumin diglucoside C33H40O16 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](Oc2ccc(cc2OC)/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O HQRWPYNQQYEQRQ-ORWZVCRDSA-N 81315 InChI=1S/C33H40O16/c1-44-22-11-16(5-9-20(22)46-32-30(42)28(40)26(38)24(14-34)48-32)3-7-18(36)13-19(37)8-4-17-6-10-21(23(12-17)45-2)47-33-31(43)29(41)27(39)25(15-35)49-33/h3-13,24-36,38-43H,14-15H2,1-2H3/b7-3+,8-4+,18-13-/t24-,25-,26-,27-,28+,29+,30-,31-,32-,33-/m1/s1 C17750 CPD-6623 cpd17848 MNXM4540 cyclo-Dopa 5-O-glucoside cyclo-Dopa 5-O-glucoside C15H19NO9 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](Oc2cc3C[C@H](Nc3cc2O)C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O PXMFPPFHRQZIHO-OLCQZNMOSA-M 81316 InChI=1S/C15H19NO9/c17-4-10-11(19)12(20)13(21)15(25-10)24-9-2-5-1-7(14(22)23)16-6(5)3-8(9)18/h2-3,7,10-13,15-21H,1,4H2,(H,22,23)/p-1/t7-,10+,11+,12-,13+,15+/m0/s1 C17751 CPD-8656 cpd17849 MNXM6228 cyclo-Dopa-glucuronylglucoside cyclo-Dopa-glucuronylglucoside C21H27NO15 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](Oc2cc3C[C@H](Nc3cc2O)C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O NSZZLJRPLSVZFT-RZVKFFEFSA-L 81317 InChI=1S/C21H27NO15/c23-4-10-11(25)13(27)17(37-20-15(29)12(26)14(28)16(36-20)19(32)33)21(35-10)34-9-2-5-1-7(18(30)31)22-6(5)3-8(9)24/h2-3,7,10-17,20-29H,1,4H2,(H,30,31)(H,32,33)/p-2/t7-,10+,11+,12-,13-,14-,15+,16-,17+,20-,21+/m0/s1 C17752 CPD-8657 cpd17850 MNXM5138 Dopaxanthin quinone Dopaxanthin quinone C18H16N2O8 null ModelSEED 0 1 0 null 0 null null null null null [O-]C(=O)[C@H](CC1=CC(=O)C(=O)C=C1)/N=C\CC1=CC(=N[C@@H](C1)C(=O)[O-])C(=O)[O-] DVOFEZJSDVPRON-AFUNOPLTSA-M HMDB12220 81318 InChI=1S/C18H16N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,20H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/p-1/b10-3-,19-4-/t11-,13-/m0/s1 C17753 CPD-8672 cpd17851 MNXM10820 3-Methoxytyramine-betaxanthin 3-Methoxytyramine-betaxanthin C18H20N2O6 null ModelSEED 0 1 0 null 0 null null null null null COc1cc(CC[NH+]/C=C/C2=CC(=N[C@@H](C2)C(=O)[O-])C(=O)[O-])ccc1O SBHOSQZNRDXQAX-WSESCXGKSA-M 81319 InChI=1S/C18H20N2O6/c1-26-16-10-11(2-3-15(16)21)4-6-19-7-5-12-8-13(17(22)23)20-14(9-12)18(24)25/h2-3,5,7-8,10,14,20-21H,4,6,9H2,1H3,(H,22,23)(H,24,25)/p-1/b12-5-,19-7-/t14-/m0/s1 C17754 CPD-8757 cpd17852 MNXM5727 Dopamine quinone Dopamine quinone C8H9NO2 null ModelSEED 0 1 0 null 0 null null null null null [NH3+]CCC1=CC(=O)C(=O)C=C1 PQPXZWUZIOASKS-UHFFFAOYSA-O HMDB12219 74684 InChI=1S/C8H9NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5H,3-4,9H2/p+1 C17755 CE5276 CPD-8851 cpd17853 MNXM9818 2-Descarboxy-cyclo-dopa 5,6-Indolinediol C8H9NO2 null ModelSEED 0 1 0 null 0 null null null null null Oc1cc2NCCc2cc1O VGSVNUGKHOVSPK-UHFFFAOYSA-N HMDB12992 74683 InChI=1S/C8H9NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,9-11H,1-2H2 C17756 CE5665 CPD-8853 cpd17854 MNXM14235 2-Descarboxy-betanidin 2-Descarboxy-betanidin C17H17N2O6 null ModelSEED 0 1 0 null 0 null null null null null [O-]C(=O)[C@@H]1CC(=CC(=N1)C(=O)[O-])C/C=[N+]/1\CCc2c1cc([O-])c(c2)O GHQCCRRSVBDNAW-LBPRGKRZSA-N 81320 InChI=1S/C17H16N2O6/c20-14-7-10-2-4-19(13(10)8-15(14)21)3-1-9-5-11(16(22)23)18-12(6-9)17(24)25/h1,3,5,7-8,12H,2,4,6H2,(H4,20,21,22,23,24,25)/t12-/m0/s1 C17757 CPD-8854 cpd17855 MNXM2082 4,5-seco-Dopa 4,5-seco-Dopa C9H11NO6 null ModelSEED 0 1 0 null 0 null null null null null null FNEGJFDTWWXQES-QTWONPPNSA-M 16098;11937;1773;20292;57639 InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(1-2-11)4-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/p-1/b5-1-,7-4+/t6-/m0/s1 C04796;C17758 CPD-253 cpd17856 MNXM13920 1-O-Feruloyl-beta-D-glucose 1-Feruloyl-D-glucose C16H20O9 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O JWRQVQWBNRGGPK-PMQCXRHVSA-N 81321 InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1 C17759 CPD-15281 cpd17857 MNXM55009 Glabric acid Glabric acid C30H46O5 null ModelSEED 0 1 0 null 0 null null null null null O=C1C=C2[C@@H]3C[C@](C)(C(=O)[O-])[C@@H](C[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)O HFTWTHSIMCSLFQ-CMLLUXCUSA-M HMDB34689 81322 InChI=1S/C30H46O5/c1-25(2)20-8-11-30(7)23(27(20,4)10-9-21(25)32)19(31)14-17-18-15-28(5,24(34)35)22(33)16-26(18,3)12-13-29(17,30)6/h14,18,20-23,32-33H,8-13,15-16H2,1-7H3,(H,34,35)/p-1/t18-,20-,21-,22+,23+,26-,27-,28-,29+,30+/m0/s1 C17764 cpd17858 MNXM106183 Licoricone Licoricone C22H22O6 null ModelSEED 0 1 0 null 0 null null null null null COc1c(CC=C(C)C)c(OC)cc(c1c1coc2c(c1=O)ccc(c2)[O-])O GGWMNTNDTRKETA-UHFFFAOYSA-M HMDB29515 69094 InChI=1S/C22H22O6/c1-12(2)5-7-15-18(26-3)10-17(24)20(22(15)27-4)16-11-28-19-9-13(23)6-8-14(19)21(16)25/h5-6,8-11,23-24H,7H2,1-4H3/p-1 C17765 cpd17859 MNXM81529 Sarcostin Sarcostin C21H34O6 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2C[C@@H](O)[C@]2([C@]3(O)CC[C@@]2(O)[C@@H](O)C)C)O)C1)C WIOBOUWMWWLZKG-QBZJCNLTSA-N 81323 InChI=1S/C21H34O6/c1-12(22)19(25)8-9-21(27)18(19,3)16(24)11-15-17(2)6-5-14(23)10-13(17)4-7-20(15,21)26/h4,12,14-16,22-27H,5-11H2,1-3H3/t12-,14-,15+,16+,17-,18+,19+,20-,21+/m0/s1 C17770 cpd17860 MNXM527994 Lithospermoside Griffonin C14H19NO8 null ModelSEED 0 1 0 null 0 null null null null null N#C/C=C\1/C=C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O WIIDBJNWXCWLKF-VVAXPEBGSA-N 81324 InChI=1S/C14H19NO8/c15-4-3-6-1-2-7(17)9(18)13(6)23-14-12(21)11(20)10(19)8(5-16)22-14/h1-3,7-14,16-21H,5H2/b6-3-/t7-,8-,9+,10-,11+,12-,13+,14+/m1/s1 C17771 cpd17861 MNXM54268 Gambiriin A1 Gambiriin A1 C30H28O12 null ModelSEED 0 1 0 null 0 null null null null null Oc1cc(O)c(c(c1)O)C[C@@H]([C@@H](c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)c1ccc(c(c1)O)O)O AAOPKIFUFWCDQZ-KEQINOFFSA-N HMDB38357 81325 InChI=1S/C30H28O12/c31-14-7-19(34)15(20(35)8-14)9-24(39)27(12-1-3-17(32)22(37)5-12)28-25(40)11-21(36)16-10-26(41)29(42-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24,26-27,29,31-41H,9-10H2/t24-,26-,27-,29+/m0/s1 C17772 cpd17862 MNXM54269 Gambiriin A2 Gambiriin A2 C30H28O12 null ModelSEED 0 1 0 null 0 null null null null null Oc1cc(O)c(c(c1)O)C[C@@H]([C@@H](c1c(O)cc(c2c1O[C@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)c1ccc(c(c1)O)O)O AAOPKIFUFWCDQZ-CXXWFMJBSA-N 81326 InChI=1S/C30H28O12/c31-14-7-19(34)15(20(35)8-14)9-24(39)27(12-1-3-17(32)22(37)5-12)28-25(40)11-21(36)16-10-26(41)29(42-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24,26-27,29,31-41H,9-10H2/t24-,26-,27-,29-/m0/s1 C17773 cpd17863 MNXM54270 Gambiriin A3 Gambiriin A3 C30H28O12 null ModelSEED 0 1 0 null 0 null null null null null Oc1cc(O)c(c(c1)O)C[C@@H]([C@@H](c1c(O)cc2c(c1O)C[C@@H]([C@H](O2)c1ccc(c(c1)O)O)O)c1ccc(c(c1)O)O)O MIFNNWIZHGVHPR-BKVCSMAQSA-N 81327 InChI=1S/C30H28O12/c31-14-7-19(34)15(20(35)8-14)9-23(38)27(12-1-3-17(32)21(36)5-12)28-24(39)11-26-16(29(28)41)10-25(40)30(42-26)13-2-4-18(33)22(37)6-13/h1-8,11,23,25,27,30-41H,9-10H2/t23-,25-,27-,30+/m0/s1 C17774 cpd17864 MNXM54271 Gambiriin B1 Gambiriin B1 C30H26O11 null ModelSEED 0 1 0 null 0 null null null null null Oc1cc(O)c(c(c1)O)C[C@@H]1Oc2c([C@H]1c1ccc(c(c1)O)O)c1O[C@@H]([C@H](Cc1c(c2)O)O)c1ccc(c(c1)O)O HLOYODWMNGTCGH-SEGPTPNXSA-N 81328 InChI=1S/C30H26O11/c31-14-7-19(34)15(20(35)8-14)10-25-27(12-1-3-17(32)22(37)5-12)28-26(40-25)11-21(36)16-9-24(39)29(41-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24-25,27,29,31-39H,9-10H2/t24-,25-,27-,29+/m0/s1 C17775 cpd17865 MNXM54272 Gambiriin B2 Gambiriin B2 C30H26O11 null ModelSEED 0 1 0 null 0 null null null null null Oc1cc(O)c(c(c1)O)C[C@@H]1Oc2c([C@H]1c1ccc(c(c1)O)O)c1O[C@H]([C@H](Cc1c(c2)O)O)c1ccc(c(c1)O)O HLOYODWMNGTCGH-JVGXHWGJSA-N 81329 InChI=1S/C30H26O11/c31-14-7-19(34)15(20(35)8-14)10-25-27(12-1-3-17(32)22(37)5-12)28-26(40-25)11-21(36)16-9-24(39)29(41-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24-25,27,29,31-39H,9-10H2/t24-,25-,27-,29-/m0/s1 C17776 cpd17866 MNXM54273 Gambiriin B3 Gambiriin B3 C30H26O11 null ModelSEED 0 1 0 null 0 null null null null null Oc1cc(O)c(c(c1)O)C[C@H]1Oc2c([C@H]1c1ccc(c(c1)O)O)c(O)c1c(c2)O[C@@H]([C@H](C1)O)c1ccc(c(c1)O)O FFCVTFZKQFEUKL-YJRUHBOJSA-N HMDB38358 81330 InChI=1S/C30H26O11/c31-14-7-19(34)15(20(35)8-14)10-25-27(12-1-3-17(32)21(36)5-12)28-26(40-25)11-24-16(29(28)39)9-23(38)30(41-24)13-2-4-18(33)22(37)6-13/h1-8,11,23,25,27,30-39H,9-10H2/t23-,25+,27-,30+/m0/s1 C17777 cpd17867 MNXM491218 Isobarbaloin Aloin B C21H22O9 null ModelSEED 0 1 0 null 0 null null null null null OCc1cc(O)c2c(c1)[C@H]([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)ccc1 AFHJQYHRLPMKHU-WEZNYRQKSA-N 74131 InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14-,17-,19+,20-,21+/m1/s1 C17778 cpd17868 MNXM40893 Aloinoside A Aloinoside A C27H32O13 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)[C@@H]1c2cc(CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)cc(c2C(=O)c2c1cccc2O)O BUPDVJFRVYWYEV-PIVIZACJSA-N 81331 InChI=1S/C27H32O13/c1-9-19(31)22(34)25(37)27(39-9)38-8-10-5-12-16(26-24(36)23(35)20(32)15(7-28)40-26)11-3-2-4-13(29)17(11)21(33)18(12)14(30)6-10/h2-6,9,15-16,19-20,22-32,34-37H,7-8H2,1H3/t9-,15+,16-,19-,20+,22+,23-,24+,25+,26-,27+/m0/s1 C17779 cpd17869 MNXM40894 Aloinoside B Aloinoside B C27H32O13 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)[C@H]1c2cc(CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)cc(c2C(=O)c2c1cccc2O)O BUPDVJFRVYWYEV-SGAFVUFDSA-N HMDB35784 81332 InChI=1S/C27H32O13/c1-9-19(31)22(34)25(37)27(39-9)38-8-10-5-12-16(26-24(36)23(35)20(32)15(7-28)40-26)11-3-2-4-13(29)17(11)21(33)18(12)14(30)6-10/h2-6,9,15-16,19-20,22-32,34-37H,7-8H2,1H3/t9-,15+,16+,19-,20+,22+,23-,24+,25+,26-,27+/m0/s1 C17780 cpd17870 MNXM34143 2''-o-p-Coumaroylaloesin 2''-o-p-Coumaroylaloesin C28H28O11 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O)c1c(=O)cc(c2c1oc(CC(=O)C)cc2O)C QACRJXSXSVUOFZ-HINKZNOMSA-M 81333 InChI=1S/C28H28O11/c1-13-9-18(32)23(26-22(13)19(33)11-17(37-26)10-14(2)30)27-28(25(36)24(35)20(12-29)38-27)39-21(34)8-5-15-3-6-16(31)7-4-15/h3-9,11,20,24-25,27-29,31-32,35-36H,10,12H2,1-2H3/p-1/b8-5+/t20-,24-,25+,27+,28-/m1/s1 C17781 cpd17871 MNXM36116 3,5-Dimethoxyallylbenzene 3,5-Dimethoxyallylbenzene C11H14O2 null ModelSEED 0 1 0 null 0 null null null null null COc1cc(CC=C)cc(c1)OC NOYCNNBWHOVQFR-UHFFFAOYSA-N 81334 InChI=1S/C11H14O2/c1-4-5-9-6-10(12-2)8-11(7-9)13-3/h4,6-8H,1,5H2,2-3H3 C17782 cpd17872 MNXM45425 Capillanol Capillanol C12H14O null ModelSEED 0 1 0 null 0 null null null null null C[CH](CC#CCc1ccccc1)O WWNYBNQWIHBNIE-UHFFFAOYSA-N 81335 InChI=1S/C12H14O/c1-11(13)7-5-6-10-12-8-3-2-4-9-12/h2-4,8-9,11,13H,7,10H2,1H3 C17783 cpd17873 MNXM37030 4'-Methylcapillarisin 4'-Methylcapillarisin C17H14O6 null ModelSEED 0 1 0 null 0 null null null null null COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)OC)O GPQLHGCIAUEJQK-UHFFFAOYSA-M 81336 InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)13-7-11(18)15-14(23-13)8-12(19)17(22-2)16(15)20/h3-8,19-20H,1-2H3/p-1 C17784 CPD-15478 cpd17874 MNXM39145 7-Methylcapillarisin Scrophulein C17H14O6 null ModelSEED 0 1 0 null 0 null null null null null COc1cc2oc(cc(=O)c2c(c1OC)O)c1ccc(cc1)O ZIIAJIWLQUVGHB-UHFFFAOYSA-N 81337 InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3 C17785 CPD-16765 cpd17875 MNXM38648 6-Demethoxycapillarisin 6-Demethoxycapillarisin C15H10O6 null ModelSEED 0 1 0 null 0 null null null null null Oc1ccc(cc1)Oc1cc(=O)c2c(o1)cc(cc2O)[O-] UBSCDKPKWHYZNX-UHFFFAOYSA-M 81338 InChI=1S/C15H10O6/c16-8-1-3-10(4-2-8)20-14-7-12(19)15-11(18)5-9(17)6-13(15)21-14/h1-7,16-18H/p-1 C17786 cpd17876 MNXM42519 Arcapillin Arcapillin C18H16O8 null ModelSEED 0 1 0 null 0 null null null null null COc1cc2oc(cc(=O)c2c(c1OC)O)c1cc(OC)c(cc1O)O IZWKTABKAJGBFW-UHFFFAOYSA-N 81339 InChI=1S/C18H16O8/c1-23-13-4-8(9(19)5-10(13)20)12-6-11(21)16-14(26-12)7-15(24-2)18(25-3)17(16)22/h4-7,19-20,22H,1-3H3 C17787 cpd17877 MNXM52964 Eupatolitin Eupatolitin C17H14O8 null ModelSEED 0 1 0 null 0 null null null null null COc1cc2oc(c3ccc(c(c3)O)O)c(c(=O)c2c(c1OC)O)O WYKWHSPRHPZRCR-UHFFFAOYSA-N 81340 InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)17(11)24-2)13(20)15(22)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-19,21-22H,1-2H3 C17788 CPD-14910 cpd17878 MNXM45428 Capillartemisin A Capillartemisin A C19H24O4 null ModelSEED 0 1 0 null 0 null null null null null OC/C(=C/Cc1cc(/C=C/C(=O)[O-])cc(c1O)CC=C(C)C)/C HEFPIIHDRLNTDN-JBFPSKHUSA-M 81341 InChI=1S/C19H24O4/c1-13(2)4-7-16-10-15(6-9-18(21)22)11-17(19(16)23)8-5-14(3)12-20/h4-6,9-11,20,23H,7-8,12H2,1-3H3,(H,21,22)/p-1/b9-6+,14-5+ C17789 cpd17879 MNXM48909 Dehydrocorydaline Dehydrocorydaline C22H24NO4 null ModelSEED 0 1 0 null 0 null null null null null COc1cc2CC[n+]3c(c2cc1OC)c(C)c1c(c3)c(OC)c(cc1)OC RFKQJTRWODZPHF-UHFFFAOYSA-N 81342 InChI=1S/C22H24NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-12H,8-9H2,1-5H3/q+1 C17790 cpd17880 MNXM45429 Capillartemisin B Capillartemisin B C19H24O4 null ModelSEED 0 1 0 null 0 null null null null null OC/C(=C\Cc1cc(/C=C/C(=O)[O-])cc(c1O)CC=C(C)C)/C HEFPIIHDRLNTDN-ZCVOOGJLSA-M 81343 InChI=1S/C19H24O4/c1-13(2)4-7-16-10-15(6-9-18(21)22)11-17(19(16)23)8-5-14(3)12-20/h4-6,9-11,20,23H,7-8,12H2,1-3H3,(H,21,22)/p-1/b9-6+,14-5- C17795 cpd17881 MNXM64912 Norcapillene Norcapillene C11H8 null ModelSEED 0 1 0 null 0 null null null null null CC#CC#Cc1ccccc1 ACPMYIIORVILBG-UHFFFAOYSA-N 81344 InChI=1S/C11H8/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,1H3 C17796 cpd17882 MNXM50968 Dimethyl suberate Dimethyl suberate C10H18O4 null ModelSEED 0 1 0 null 0 null null null null null COC(=O)CCCCCCC(=O)OC LNLCRJXCNQABMV-UHFFFAOYSA-N 81345 InChI=1S/C10H18O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H2,1-2H3 C17803 cpd17883 MNXM47201 Clemaphenol A Clemaphenol A C20H22O6 null ModelSEED 0 1 0 null 0 null null null null null COc1ccc(cc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)O)OC VRHZMFGDDGFRLP-AFHBHXEDSA-N 81346 InChI=1S/C20H22O6/c1-23-17-5-3-11(7-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-18(24-2)16(22)8-12/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1 C17808 cpd17884 MNXM77688 Polygonimitin B Polygonimitin B C21H22O9 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)c2c(o3)cc(c(c2)C)C)[C@@H]([C@H]([C@@H]1O)O)O WMAOOSUVFZELAH-CMWLGVBASA-N 81347 InChI=1S/C21H22O9/c1-8-3-11-12(4-9(8)2)28-13-5-10(23)6-14(16(13)17(11)24)29-21-20(27)19(26)18(25)15(7-22)30-21/h3-6,15,18-23,25-27H,7H2,1-2H3/t15-,18-,19+,20-,21-/m1/s1 C17809 cpd17885 MNXM47048 Citreorosein Citreorosein C15H10O6 null ModelSEED 0 1 0 null 0 null null null null null OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O YQHZABGPIPECSQ-UHFFFAOYSA-M HMDB34444 81348 InChI=1S/C15H10O6/c16-5-6-1-8-12(10(18)2-6)15(21)13-9(14(8)20)3-7(17)4-11(13)19/h1-4,16-19H,5H2/p-1 C17810 cpd17886 MNXM80424 Questinol Questinol C16H12O6 null ModelSEED 0 1 0 null 0 null null null null null OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(OC)cc(c1)O SNBGJGNOQURXCI-UHFFFAOYSA-M HMDB34443 81349 InChI=1S/C16H12O6/c1-22-12-5-8(18)4-10-14(12)16(21)13-9(15(10)20)2-7(6-17)3-11(13)19/h2-5,17-19H,6H2,1H3/p-1 C17811 cpd17887 MNXM59753 Lappaol D Lappaol D C31H36O10 null ModelSEED 0 1 0 null 0 null null null null null COc1cc(C[CH]2C(=O)OC[CH]2Cc2ccc(c(c2)OC)OC)cc(c1O)[CH]([CH](c1ccc(c(c1)OC)O)O)CO HDTODGZKAUQBPM-UHFFFAOYSA-N 81350 InChI=1S/C31H36O10/c1-37-25-8-5-17(12-27(25)39-3)9-20-16-41-31(36)21(20)10-18-11-22(30(35)28(13-18)40-4)23(15-32)29(34)19-6-7-24(33)26(14-19)38-2/h5-8,11-14,20-21,23,29,32-35H,9-10,15-16H2,1-4H3 C17812 cpd17888 MNXM34479 2,4,5-Trimethoxy-1-allylbenzene gamma-Asarone C12H16O3 null ModelSEED 0 1 0 null 0 null null null null null C=CCc1cc(OC)c(cc1OC)OC AUNAUZZQBAIQFJ-UHFFFAOYSA-N HMDB29872 81353 InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5,7-8H,1,6H2,2-4H3 C17821 cpd17889 MNXM36023 3,4,5-Trimethoxytoluene 3,4,5-Trimethoxytoluene C10H14O3 null ModelSEED 0 1 0 null 0 null null null null null COc1c(OC)cc(cc1OC)C KCIZTNZGSBSSRM-UHFFFAOYSA-N 81354 InChI=1S/C10H14O3/c1-7-5-8(11-2)10(13-4)9(6-7)12-3/h5-6H,1-4H3 C17822 cpd17890 MNXM34480 2,4,5-Trimethoxytoluene 2,4,5-Trimethoxytoluene C10H14O3 null ModelSEED 0 1 0 null 0 null null null null null COc1cc(OC)c(cc1OC)C UUJBBNSZJILFNT-UHFFFAOYSA-N 81355 InChI=1S/C10H14O3/c1-7-5-9(12-3)10(13-4)6-8(7)11-2/h5-6H,1-4H3 C17823 cpd17891 MNXM30205 (+/-)-Asarinol A (+/-)-Asarinol A C10H14O2 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1C=C(C)C(=O)[C@@H]2[C@@H]1C2(C)C GVTFSJLFFJEHAD-CSMHCCOUSA-N 81356 InChI=1S/C10H14O2/c1-5-4-6(11)7-8(9(5)12)10(7,2)3/h4,6-8,11H,1-3H3/t6-,7+,8+/m1/s1 C17824 cpd17892 MNXM30206 (+/-)-Asarinol B (+/-)-Asarinol B C10H14O3 null ModelSEED 0 1 0 null 0 null null null null null O=C1[C@@H]2[C@@H](C2(C)C)[C@H]2[C@@H]([C@]1(C)O)O2 SCGLOUANVXWSOO-OKTXDSFISA-N 81357 InChI=1S/C10H14O3/c1-9(2)4-5(9)7(11)10(3,12)8-6(4)13-8/h4-6,8,12H,1-3H3/t4-,5+,6+,8+,10-/m1/s1 C17825 cpd17893 MNXM56397 Hexahydrocurcumin Hexahydrocurcumin C21H26O6 null ModelSEED 0 1 0 null 0 null null null null null COc1cc(CC[CH](CC(=O)CCc2ccc(c(c2)OC)O)O)ccc1O RSAHICAPUYTWHW-UHFFFAOYSA-N 81358 InChI=1S/C21H26O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16,22,24-25H,3-4,7-8,13H2,1-2H3 C17826 cpd17894 MNXM56835 Hydroxy-gamma-sanshool Hydroxy-gamma-sanshool C18H27NO2 null ModelSEED 0 1 0 null 0 null null null null null C/C=C/C=C/C=C\CC/C=C/C=C/C(=O)NCC(O)(C)C CRPPMKFSMRODIQ-JDXPBYPHSA-N 81359 InChI=1S/C18H27NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h4-9,12-15,21H,10-11,16H2,1-3H3,(H,19,20)/b5-4+,7-6+,9-8-,13-12+,15-14+ C17827 cpd17895 MNXM48947 Dehydrozingerone Dehydrozingerone C11H12O3 null ModelSEED 0 1 0 null 0 null null null null null COc1cc(/C=C/C(=O)C)ccc1O AFWKBSMFXWNGRE-ONEGZZNKSA-N HMDB32591 81361 InChI=1S/C11H12O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h3-7,13H,1-2H3/b4-3+ C17840 cpd17896 MNXM64971 Norvisnagin Norvisnagin C12H8O4 null ModelSEED 0 1 0 null 0 null null null null null Cc1cc(=O)c2c(o1)cc1c(c2O)cco1 XNJXARQRJIOYLC-UHFFFAOYSA-M 81362 InChI=1S/C12H8O4/c1-6-4-8(13)11-10(16-6)5-9-7(12(11)14)2-3-15-9/h2-5,14H,1H3/p-1 C17843 cpd17897 MNXM82147 Sinactine Sinactine C20H21NO4 null ModelSEED 0 1 0 null 0 null null null null null COc1cc2c(cc1OC)CCN1[CH]2Cc2ccc3c(c2C1)OCO3 UWEHVAXMSWXKRW-UHFFFAOYSA-N 81368 InChI=1S/C20H21NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3 C17898 cpd17898 MNXM58331 Isosinomenine Isosinomenine C19H23NO4 null ModelSEED 0 1 0 null 0 null null null null null COC1=C[C@]23CC[NH+]([C@H]([C@H]2CC1=O)Cc1c3c(O)c(cc1)OC)C OWDQPILTDJLGCN-QHRIQVFBSA-O 81369 InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,10,12-13,22H,6-9H2,1-3H3/p+1/t12-,13+,19-/m1/s1 C17899 cpd17899 MNXM61396 Menisdaurilide Menisdaurilide C8H8O3 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1CC2=C(C=C1)CC(=O)O2 URVSDEYFMCVRRW-ZCFIWIBFSA-N 81370 InChI=1S/C8H7O3/c9-6-2-1-5-3-8(10)11-7(5)4-6/h1-3,6,9H,4H2/q-1/t6-/m1/s1 C17900 cpd17900 MNXM30136 (+)-N-methylpseudoephedrine (+)-N-methylpseudoephedrine C11H17NO null ModelSEED 0 1 0 null 0 null null null null null O[C@H]([C@@H]([NH+](C)C)C)c1ccccc1 FMCGSUUBYTWNDP-GXSJLCMTSA-O 81373 InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/p+1/t9-,11+/m0/s1 C17903 cpd17901 MNXM58451 Isozaluzanin C Isozaluzanin C C15H18O3 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1C[C@@H]2[C@H](C1=C)[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C XFVLNEYIZGZDHP-HPCHECBXSA-N 81375 InChI=1S/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-14,16H,1-6H2/t10-,11-,12+,13-,14-/m0/s1 C17912 cpd17902 MNXM57905 Isodehydrocostus lactone Isodehydrocostus lactone C15H18O2 null ModelSEED 0 1 0 null 0 null null null null null CC1=CC[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C HOKNRQOXIXGZDY-XUXIUFHCSA-N 81376 InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5,11-14H,1,3-4,6-7H2,2H3/t11-,12-,13-,14-/m0/s1 C17913 cpd17903 MNXM64894 Nootkatone Nootkatone C15H22O null ModelSEED 0 1 0 null 0 null null null null null O=C1C[C@@H](C)[C@]2(C(=C1)CC[C@H](C2)C(=C)C)C WTOYNNBCKUYIKC-JMSVASOKSA-N 81377 InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1 C17914 CPD-18925 cpd17904 MNXM64893 Nootkatol Nootkatol C15H24O null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1C[C@@H](C)[C@]2(C(=C1)CC[C@H](C2)C(=C)C)C GFNWRKNVTHDNPV-UXOAXIEHSA-N HMDB13688 81378 InChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12,14,16H,1,5-7,9H2,2-4H3/t11-,12-,14+,15+/m1/s1 C17915 cpd17905 MNXM47496 Coixinden A Coixinden A C11H10O3 null ModelSEED 0 1 0 null 0 null null null null null COc1ccc2c(c1)C(=CC2=O)OC XYQHDIQOTJVFDF-UHFFFAOYSA-N HMDB40938 81379 InChI=1S/C11H10O3/c1-13-7-3-4-8-9(5-7)11(14-2)6-10(8)12/h3-6H,1-2H3 C17916 cpd17906 MNXM47497 Coixinden B Coixinden B C13H14O4 null ModelSEED 0 1 0 null 0 null null null null null COC1=CC(c2c1cc(OC)cc2)(O)C(=O)C BIUULCNWWFDCPG-UHFFFAOYSA-N HMDB40906 81380 InChI=1S/C13H14O4/c1-8(14)13(15)7-12(17-3)10-6-9(16-2)4-5-11(10)13/h4-7,15H,1-3H3 C17917 cpd17907 MNXM81589 Scabraside Scabraside C40H44O20 null ModelSEED 0 1 0 null 0 null null null null null C=C[C@H]1[C@@H](OC=C2[C@H]1CCOC2=O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)c1ccccc1)OC(=O)C)OC(=O)c1cccc(c1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O SABFJVXXJPRXKP-CFWZQYDDSA-N 81381 InChI=1S/C40H44O20/c1-4-21-22-13-14-51-36(49)24(22)16-53-38(21)60-40-34(59-35(48)20-9-6-5-7-10-20)33(54-19(3)43)32(27(57-40)17-52-18(2)42)58-37(50)23-11-8-12-25(28(23)44)55-39-31(47)30(46)29(45)26(15-41)56-39/h4-12,16,21-22,26-27,29-34,38-41,44-47H,1,13-15,17H2,2-3H3/t21-,22+,26-,27-,29-,30+,31-,32-,33+,34-,38+,39-,40+/m1/s1 C17918 cpd17908 MNXM80979 Rindoside Rindoside C35H42O21 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](Oc2cccc(c2O)C(=O)O[C@@H]2[C@@H](COC(=O)C)O[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)O[C@@H]2OC=C3[C@@]([C@H]2C=C)(O)CCOC3=O)[C@@H]([C@H]([C@@H]1O)O)O XINNQYBYFFJBAM-OBOKACSWSA-N 81382 InChI=1S/C35H42O21/c1-5-18-32(49-12-19-31(45)47-10-9-35(18,19)46)56-34-29(51-16(4)39)28(50-15(3)38)27(22(54-34)13-48-14(2)37)55-30(44)17-7-6-8-20(23(17)40)52-33-26(43)25(42)24(41)21(11-36)53-33/h5-8,12,18,21-22,24-29,32-34,36,40-43,46H,1,9-11,13H2,2-4H3/t18-,21+,22+,24+,25-,26+,27+,28-,29+,32-,33+,34-,35+/m0/s1 C17919 cpd17909 MNXM50737 Dihydroabietic acid Dihydroabietic acid C20H32O2 null ModelSEED 0 1 0 null 0 null null null null null CC([C@@H]1CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)[O-])C BTAURFWABMSODR-NZODBCNPSA-M 81383 InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-14,16-17H,5-11H2,1-4H3,(H,21,22)/p-1/t14-,16+,17-,19-,20-/m1/s1 C17920 cpd17910 MNXM81653 Scopoloside I Scopoloside I C45H72O20 null ModelSEED 0 1 0 null 0 null null null null null OC[CH]1O[CH](O[CH]2CCC3(C(=CC[CH]4[CH]3CCC3([CH]4[CH](O)[CH]4[CH]3[CH](C)C3(O4)OC[CH](C[CH]3O)C)C)C2)C)[CH]([CH]([CH]1O[CH]1O[CH](CO)[CH]([CH]([CH]1O[CH]1O[CH](CO)[CH]([CH]([CH]1O)O)O)O)O)O)O RZEWGZBESSWCSV-UHFFFAOYSA-N 81384 InChI=1S/C45H72O20/c1-17-11-26(49)45(58-16-17)18(2)27-38(65-45)31(52)28-21-6-5-19-12-20(7-9-43(19,3)22(21)8-10-44(27,28)4)59-40-36(57)34(55)37(25(15-48)62-40)63-42-39(33(54)30(51)24(14-47)61-42)64-41-35(56)32(53)29(50)23(13-46)60-41/h5,17-18,20-42,46-57H,6-16H2,1-4H3 C17921 cpd17911 MNXM81654 Scopoloside II Scopoloside II C39H62O15 null ModelSEED 0 1 0 null 0 null null null null null OC[CH]1O[CH](O[CH]2CCC3(C(=CC[CH]4[CH]3CCC3([CH]4[CH](O)[CH]4[CH]3[CH](C)C3(O4)OC[CH](C[CH]3O)C)C)C2)C)[CH]([CH]([CH]1O[CH]1O[CH](CO)[CH]([CH]([CH]1O)O)O)O)O JIVFLIFXUQEQBB-UHFFFAOYSA-N 81385 InChI=1S/C39H62O15/c1-16-11-24(42)39(49-15-16)17(2)25-34(54-39)28(44)26-20-6-5-18-12-19(7-9-37(18,3)21(20)8-10-38(25,26)4)50-35-32(48)30(46)33(23(14-41)52-35)53-36-31(47)29(45)27(43)22(13-40)51-36/h5,16-17,19-36,40-48H,6-15H2,1-4H3 C17922 cpd17912 MNXM35438 2-Pyridinemethanamine 2-Pyridinemethanamine C6H8N2 null ModelSEED 0 1 0 null 0 null null null null null [NH3+]Cc1ccccn1 WOXFMYVTSLAQMO-UHFFFAOYSA-O 81387 InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2/p+1 C17926 cpd17913 MNXM86965 Thiazolylethylamine Thiazolylethylamine C5H8N2S null ModelSEED 0 1 0 null 0 null null null null null [NH3+]CCc1nccs1 TWZOYAWHWDRMEZ-UHFFFAOYSA-O 81388 InChI=1S/C5H8N2S/c6-2-1-5-7-3-4-8-5/h3-4H,1-2,6H2/p+1 C17927 cpd17914 MNXM35292 2-Methylhistamine 2-Methylhistamine C6H11N3 null ModelSEED 0 1 0 null 0 null null null null null Cc1nc(c[nH]1)CC[NH3+] XDKYTXBAVJELDQ-UHFFFAOYSA-P 74761 InChI=1S/C6H11N3/c1-5-8-4-6(9-5)2-3-7/h4H,2-3,7H2,1H3,(H,8,9)/p+2 C17928 CPD-10831 cpd17915 MNXM37633 4-Methylhistamine 4-Methylhistamine C6H11N3 null ModelSEED 0 1 0 null 0 null null null null null Cc1nc[nH]c1CC[NH3+] UGYXPZQILZRKJJ-UHFFFAOYSA-O 74760 InChI=1S/C6H11N3/c1-5-6(2-3-7)9-4-8-5/h4H,2-3,7H2,1H3,(H,8,9)/p+1 C17929 CPD-10830 cpd17916 MNXM50914 Dimaprit Dimaprit C6H15N3S null ModelSEED 0 1 0 null 0 null null null null null C[NH+](CCCSC(=[NH2+])N)C OLHQOJYVQUNWPL-UHFFFAOYSA-P 81389 InChI=1S/C6H15N3S/c1-9(2)4-3-5-10-6(7)8/h3-5H2,1-2H3,(H3,7,8)/p+2 C17930 cpd17917 MNXM105706 Imetit Imetit C6H10N4S null ModelSEED 0 1 0 null 0 null null null null null NC(=[NH2+])SCCc1c[nH]cn1 PEHSVUKQDJULKE-UHFFFAOYSA-O 64156;64157 InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)/p+1 C17931 cpd17918 MNXM57254 Immepip Immepip C9H15N3 null ModelSEED 0 1 0 null 0 null null null null null [NH2+]1CCC(CC1)Cc1nc[nH]c1 MCNGUYXRBCIGOV-UHFFFAOYSA-O 81390 InChI=1S/C9H15N3/c1-3-10-4-2-8(1)5-9-6-11-7-12-9/h6-8,10H,1-5H2,(H,11,12)/p+1 C17932 cpd17919 MNXM87062 Thioperamide Thioperamide C15H24N4S null ModelSEED 0 1 0 null 0 null null null null null S=C(N1CCC(CC1)c1c[nH]cn1)NC1CCCCC1 QKDDJDBFONZGBW-UHFFFAOYSA-N 81391 InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20) C17933 cpd17920 MNXM103920 Clobenpropit Clobenpropit C14H17ClN4S null ModelSEED 0 1 0 null 0 null null null null null Clc1ccc(cc1)CNC(=[NH2+])SCCCc1c[nH]cn1 UCAIEVHKDLMIFL-UHFFFAOYSA-O 64177;64193 InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)/p+1 C17934 cpd17921 MNXM11234 Cysteinyldopa Cysteinyldopa C12H16N2O6S null ModelSEED 0 1 0 null 0 null null null null null [NH3+][C@H](C(=O)[O-])CSc1cc(C[C@@H](C(=O)[O-])[NH3+])cc(c1O)O SXISMOAILJWTID-BQBZGAKWSA-N 81392 InChI=1S/C12H16N2O6S/c13-6(11(17)18)1-5-2-8(15)10(16)9(3-5)21-4-7(14)12(19)20/h2-3,6-7,15-16H,1,4,13-14H2,(H,17,18)(H,19,20)/t6-,7-/m0/s1 C17935 CPD-15154 cpd17922 MNXM20404 Phaeomelanin Phaeomelanin null null ModelSEED 0 1 0 null 0 null null null null null null 81393 C17936 cpd17923 MNXM722980 Eumelanin Eumelanin null null ModelSEED 0 1 0 null 0 null null null null null null 24009 C17937 cpd17924 MNXM6292 5,6-Indolequinone-2-carboxylic acid 5,6-Indolequinone-2-carboxylic acid C9H5NO4 null ModelSEED 0 1 0 null 0 null null null null null O=C1C=c2[nH]c(cc2=CC1=O)C(=O)[O-] FXURFKFOPCZEKG-UHFFFAOYSA-M 8878586 81394 InChI=1S/C9H5NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10H,(H,13,14)/p-1 C17938 56iqcrbxlt;CE1562 CPD-12374 cpd17925 MNXM33053 10-Hydroxycamptothecin 10-Hydroxycamptothecin C20H16N2O5 null ModelSEED 0 1 0 null 0 null null null null null CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4cc3Cn1c2=O)O HAWSQZCWOQZXHI-FQEVSTJZSA-N 81395 InChI=1S/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1 C17939 cpd17926 MNXM21570 Rhizocticin B Rhizocticin B C16H31N6O7P null ModelSEED 0 1 0 null 0 null null null null null NC(=[NH2+])NCCC[C@@H](C(=O)N[C@H](C(=O)[O-])/C=C\CP(=O)(O)[O-])NC(=O)[CH](C(C)C)[NH3+] NPKRTHUUAUNSDZ-IQGGEEFSSA-N 81396 InChI=1S/C16H31N6O7P/c1-9(2)12(17)14(24)21-10(5-3-7-20-16(18)19)13(23)22-11(15(25)26)6-4-8-30(27,28)29/h4,6,9-12H,3,5,7-8,17H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)(H4,18,19,20)(H2,27,28,29)/b6-4-/t10-,11-,12?/m0/s1 C17940 CPD-16792 cpd17927 MNXM9882 2-Oxo-4-phosphonobutanoate 2-Oxo-4-phosphonobutanoate C4H7O6P null ModelSEED 0 1 0 null 0 null null null null null [O-]C(=O)C(=O)CCP(=O)(O)[O-] JDJXYEAWFIGKSA-UHFFFAOYSA-L 81397 InChI=1S/C4H7O6P/c5-3(4(6)7)1-2-11(8,9)10/h1-2H2,(H,6,7)(H2,8,9,10)/p-2 C17941 CPD-15965 cpd17928 MNXM17830 FR 900098 FR 900098 C5H12NO5P null ModelSEED 0 1 0 null 0 null null null null null CC(=O)N(CCCP(=O)(O)[O-])O PKMNDDZSIHLLLI-UHFFFAOYSA-M 81398 InChI=1S/C5H12NO5P/c1-5(7)6(8)3-2-4-12(9,10)11/h8H,2-4H2,1H3,(H2,9,10,11)/p-1 C17942 CPD-15961 cpd17929 MNXM7671 Formylphosphonate Formylphosphonate CH3O4P null ModelSEED 0 1 0 null 0 null null null null null O=CP(=O)([O-])[O-] DEBRGDVXKPMWQZ-UHFFFAOYSA-L 81399 InChI=1S/CH3O4P/c2-1-6(3,4)5/h1H,(H2,3,4,5)/p-2 C17943 CPD-11736 cpd17930 MNXM21569 Rhizocticin A Rhizocticin A C11H22N5O6P null ModelSEED 0 1 0 null 0 null null null null null [O-]C(=O)[C@H](/C=C\CP(=O)(O)[O-])NC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N BLNRPHBKOMCMBX-ABXVWLFBSA-N 81400 InChI=1S/C11H22N5O6P/c12-7(3-1-5-15-11(13)14)9(17)16-8(10(18)19)4-2-6-23(20,21)22/h2,4,7-8H,1,3,5-6,12H2,(H,16,17)(H,18,19)(H4,13,14,15)(H2,20,21,22)/b4-2-/t7-,8-/m0/s1 C17944 CPD-16791 cpd17931 MNXM6220 Phosphonoformyl-CMP Phosphonoformyl-CMP C10H15N3O12P2 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(C(=O)[O-])[O-])[O-])O[C@H]([C@@H]1O)n1ccc(nc1=O)N UKMKGKZFTWPAOJ-XVFCMESISA-K 131759;81401;91255 InChI=1S/C10H15N3O12P2/c11-5-1-2-13(9(16)12-5)8-7(15)6(14)4(24-8)3-23-27(21,22)25-26(19,20)10(17)18/h1-2,4,6-8,14-15H,3H2,(H,17,18)(H,19,20)(H,21,22)(H2,11,12,16)/p-3/t4-,6-,7-,8-/m1/s1 C17945 CPD-11737 cpd17932 MNXM5657 Carboxyphosphonopyruvate Carboxyphosphonopyruvate C4H5O7P null ModelSEED 0 1 0 null 0 null null null null null O=C(C(=O)[O-])CP(=O)(C(=O)[O-])[O-] YTKWPNBYPYOWCP-UHFFFAOYSA-K 81402 InChI=1S/C4H5O7P/c5-2(3(6)7)1-12(10,11)4(8)9/h1H2,(H,6,7)(H,8,9)(H,10,11)/p-3 C17946 CPD-11740 cpd17933 MNXM6384 2-Phosphinomethylmalate 2-Phosphinomethylmalate C5H9O7P null ModelSEED 0 1 0 null 0 null null null null null [O-]C(=O)CC(C(=O)[O-])(C[PH](=O)[O-])O ZKRDXWTUWPUWEG-UHFFFAOYSA-K 81403;91181 InChI=1S/C5H9O7P/c6-3(7)1-5(10,4(8)9)2-13(11)12/h10,13H,1-2H2,(H,6,7)(H,8,9)(H,11,12)/p-3 C17947 CPD-11742 cpd17934 MNXM7259 4-(Hydroxyphosphinyl)-2-oxobutyric acid 4-(Hydroxyphosphinyl)-2-oxobutyric acid C4H7O5P null ModelSEED 0 1 0 null 0 null null null null null [O-][PH](=O)CCC(=O)C(=O)[O-] KCKUCNHSUALTMV-UHFFFAOYSA-L 81404 InChI=1S/C4H7O5P/c5-3(4(6)7)1-2-10(8)9/h10H,1-2H2,(H,6,7)(H,8,9)/p-2 C17948 CPD-11743 cpd17935 MNXM4699 N-Acetyldemethylphosphinothricin N-Adpt C6H12NO5P null ModelSEED 0 1 0 null 0 null null null null null [O-][PH](=O)CC[C@@H](C(=O)[O-])NC(=O)C VMEBCHDZEJWXIU-YFKPBYRVSA-L 81405;86401 InChI=1S/C6H12NO5P/c1-4(8)7-5(6(9)10)2-3-13(11)12/h5,13H,2-3H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-2/t5-/m0/s1 C17949 CPD-11746 cpd17936 MNXM5835 N-Acetyldemethylphosphinothricin tripeptide N-Acetyldemethylphosphinothricin tripeptide C12H22N3O7P null ModelSEED 0 1 0 null 0 null null null null null CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])C)C)CC[PH](=O)[O-] UIFMNMVSZSUBTD-ZKWXMUAHSA-L 81406 InChI=1S/C12H22N3O7P/c1-6(10(17)14-7(2)12(19)20)13-11(18)9(15-8(3)16)4-5-23(21)22/h6-7,9,23H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,15,16)(H,19,20)(H,21,22)/p-2/t6-,7-,9-/m0/s1 C17950 CPD-11747 cpd17937 MNXM5233 N-Acetylbialaphos N-Acetylbialaphos C13H24N3O7P null ModelSEED 0 1 0 null 0 null null null null null CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])C)C)CCP(=O)(C)[O-] KDOSWTYNZQCOFJ-NRPADANISA-L 81407 InChI=1S/C13H24N3O7P/c1-7(11(18)15-8(2)13(20)21)14-12(19)10(16-9(3)17)5-6-24(4,22)23/h7-8,10H,5-6H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)(H,20,21)(H,22,23)/p-2/t7-,8-,10-/m0/s1 C17951 CPD-11748 cpd17938 MNXM2844 N-Acetylphosphinothricin N-Acetylphinothricin C7H14NO5P null ModelSEED 0 1 0 null 0 null null null null null CC(=O)N[C@H](C(=O)[O-])CCP(=O)(C)[O-] VZVQOWUYAAWBCP-UHFFFAOYSA-L 131436;52057;58879;90940 InChI=1S/C7H14NO5P/c1-5(9)8-6(7(10)11)3-4-14(2,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)(H,12,13)/p-2 C17952 CPD-9999 cpd17939 MNXM2580 (5S)-Albaflavenol (5S)-Albaflavenol C15H24O null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1C[C@@H]([C@@]23C1=C(C)C(C)(C)[C@@H](C3)CC2)C ZRRTYQUKAJCICD-AVNXNWIJSA-N 51480 InChI=1S/C15H24O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11-12,16H,5-8H2,1-4H3/t9-,11-,12-,15+/m0/s1 C17953 CPD-9960 cpd17940 MNXM1908 Albaflavenone Albaflavenone C15H22O null ModelSEED 0 1 0 null 0 null null null null null O=C1C[C@@H]([C@@]23C1=C(C)C(C)(C)[C@@H](C3)CC2)C SHUZZAXJEJPUGA-CCUNJIBTSA-N 51460 InChI=1S/C15H22O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11H,5-8H2,1-4H3/t9-,11-,15+/m0/s1 C17954 CPD-9962 cpd17941 MNXM2579 (5R)-Albaflavenol (5R)-Albaflavenol C15H24O null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1C[C@@H]([C@@]23C1=C(C)C(C)(C)[C@@H](C3)CC2)C ZRRTYQUKAJCICD-APAOZMKASA-N 51479 InChI=1S/C15H24O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11-12,16H,5-8H2,1-4H3/t9-,11-,12+,15+/m0/s1 C17955 CPD-9961 cpd17942 MNXM57721 Irigenin Irigenin C18H16O8 null ModelSEED 0 1 0 null 0 null null null null null COc1cc(cc(c1OC)O)c1coc2c(c1[O-])c([O-])c(c(=[O+])c2)OC TUGWPJJTQNLKCL-UHFFFAOYSA-M 81409 InChI=1S/C18H16O8/c1-23-13-5-8(4-10(19)17(13)24-2)9-7-26-12-6-11(20)18(25-3)16(22)14(12)15(9)21/h4-7,19-20,22H,1-3H3/p-1 C17957 cpd17943 MNXM57726 Irisflorentin Irisflorentin C20H18O8 null ModelSEED 0 1 0 null 0 null null null null null COc1cc(cc(c1OC)OC)c1coc2c(c1=O)c(OC)c1c(c2)OCO1 RISXUTCDCPHJFQ-UHFFFAOYSA-N 81410 InChI=1S/C20H18O8/c1-22-13-5-10(6-14(23-2)18(13)24-3)11-8-26-12-7-15-19(28-9-27-15)20(25-4)16(12)17(11)21/h5-8H,9H2,1-4H3 C17958 cpd17944 MNXM7059 alpha-L-Rhamnosyl-(1->3)-alpha-D-galactosyl-diphosphoundecaprenol alpha-L-Rhamnosyl-(1->3)-alpha-D-galactosyl-diphosphoundecaprenol C67H112O16P2 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NIIZNTCKIIHQLM-PQZFNBIFSA-L 81411 InChI=1S/C67H112O16P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-78-84(74,75)83-85(76,77)82-67-64(73)65(61(70)59(46-68)80-67)81-66-63(72)62(71)60(69)58(13)79-66/h24,26,28,30,32,34,36,38,40,42,44,58-73H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,74,75)(H,76,77)/p-2/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t58-,59+,60-,61-,62+,63+,64+,65-,66-,67+/m0/s1 C17959 cpd17945 MNXM21571 Rhizocticin C Rhizocticin C C17H33N6O7P null ModelSEED 0 1 0 null 0 null null null null null CC[CH]([CH](C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])/C=C\CP(=O)(O)[O-])CCCNC(=[NH2+])N)[NH3+])C XXASIZMFBGMRJL-DMOKIVMKSA-N 81412 InChI=1S/C17H33N6O7P/c1-3-10(2)13(18)15(25)22-11(6-4-8-21-17(19)20)14(24)23-12(16(26)27)7-5-9-31(28,29)30/h5,7,10-13H,3-4,6,8-9,18H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)(H4,19,20,21)(H2,28,29,30)/b7-5-/t10?,11-,12-,13?/m0/s1 C17960 CPD-16812 cpd17946 MNXM21572 Rhizocticin D Rhizocticin D C17H33N6O7P null ModelSEED 0 1 0 null 0 null null null null null CC(C[CH](C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])/C=C\CP(=O)(O)[O-])CCCNC(=[NH2+])N)[NH3+])C CJJARRUKCLRYDP-HDRVUXPSSA-N 81413 InChI=1S/C17H33N6O7P/c1-10(2)9-11(18)14(24)22-12(5-3-7-21-17(19)20)15(25)23-13(16(26)27)6-4-8-31(28,29)30/h4,6,10-13H,3,5,7-9,18H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)(H4,19,20,21)(H2,28,29,30)/b6-4-/t11?,12-,13-/m0/s1 C17961 CPD-16813 cpd17947 MNXM6234 Demethylphosphinothricin Demethylphosphinothricin C4H10NO4P null ModelSEED 0 1 0 null 0 null null null null null [O-][PH](=O)CC[C@@H](C(=O)[O-])[NH3+] IDBRULKICVRMNG-VKHMYHEASA-M 81414 InChI=1S/C4H10NO4P/c5-3(4(6)7)1-2-10(8)9/h3,10H,1-2,5H2,(H,6,7)(H,8,9)/p-1/t3-/m0/s1 C17962 CPD-10011 cpd17948 MNXM47498 Colchicoside Colchicoside C27H33NO11 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](Oc2cc3CC[C@@H](c4c(c3c(c2OC)OC)ccc(c(=O)c4)OC)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O UXAFRQPVHYZDED-ZZEDUEFDSA-N 81415 InChI=1S/C27H33NO11/c1-12(30)28-16-7-5-13-9-19(38-27-24(34)23(33)22(32)20(11-29)39-27)25(36-3)26(37-4)21(13)14-6-8-18(35-2)17(31)10-15(14)16/h6,8-10,16,20,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16-,20+,22+,23-,24+,27+/m0/s1 C17963 cpd17949 MNXM76592 Pilocarpidine Pilocarpidine C10H14N2O2 null ModelSEED 0 1 0 null 0 null null null null null CC[C@H]1[C@@H](Cc2c[nH]cn2)COC1=O QVRFSYRSSMDRPS-CBAPKCEASA-N 81416 InChI=1S/C10H14N2O2/c1-2-9-7(5-14-10(9)13)3-8-4-11-6-12-8/h4,6-7,9H,2-3,5H2,1H3,(H,11,12)/t7-,9-/m0/s1 C17964 cpd17950 MNXM87618 trans-Lachnophyllol trans-Lachnophyllol C10H12O null ModelSEED 0 1 0 null 0 null null null null null CCCC#CC#C/C=C/CO UVYOXYJPADNJRE-CMDGGOBGSA-N 81417 InChI=1S/C10H12O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,2-3,10H2,1H3/b9-8+ C17965 cpd17951 MNXM5298 Shionon Shionon C30H50O null ModelSEED 0 1 0 null 0 null null null null null CC(=CCC[C@]1(C)CC[C@]2([C@@](C1)(C)CC[C@@]1([C@@H]2CC[C@]2([C@H]1CCC(=O)[C@@H]2C)C)C)C)C HXPXUNQUXCHJLL-LZQQOHPBSA-N 63459 InChI=1S/C30H50O/c1-21(2)10-9-14-26(4)16-19-30(8)25-13-15-28(6)22(3)23(31)11-12-24(28)29(25,7)18-17-27(30,5)20-26/h10,22,24-25H,9,11-20H2,1-8H3/t22-,24+,25-,26+,27-,28+,29-,30+/m0/s1 C17966 CPD-13877 cpd17952 MNXM44508 Bluensidine Bluensidine C8H16N4O6 null ModelSEED 0 1 0 null 0 null null null null null NC(=O)O[C@@H]1[C@@H](O)[C@H](NC(=[NH2+])N)[C@H]([C@@H]([C@H]1O)O)O XGJUZTCIMWIGFC-DSMIOISRSA-O 81418 InChI=1S/C8H16N4O6/c9-7(10)12-1-2(13)4(15)5(16)6(3(1)14)18-8(11)17/h1-6,13-16H,(H2,11,17)(H4,9,10,12)/p+1/t1-,2-,3+,4+,5-,6-/m1/s1 C17967 cpd17953 MNXM58965 Kasugamycin Kasugamycin C14H25N3O9 null ModelSEED 0 1 0 null 0 null null null null null C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H]([C@@H]([C@H]2O)O)O)[C@H](C[C@@H]1/N=C(/C(=O)[O-])\N)[NH3+] PVTHJAPFENJVNC-MHRBZPPQSA-O 81419 InChI=1S/C14H25N3O9/c1-3-5(17-12(16)13(23)24)2-4(15)14(25-3)26-11-9(21)7(19)6(18)8(20)10(11)22/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,23,24)/p+1/t3-,4+,5+,6-,7+,8+,9-,10+,11+,14-/m1/s1 C17968 cpd17954 MNXM62195 Minosaminomycin Minosaminomycin C25H46N8O10 null ModelSEED 0 1 0 null 0 null null null null null CC(C[C@@H](C(=O)[O-])NC(=O)N[C@H](C(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](C)[C@H](C[C@@H]1[NH3+])[NH3+])C[C@@H]1CNC(=[NH2+])N1)C UDZJEGDQBWDMOF-NGWVYFPNSA-P 81420 InChI=1S/C25H46N8O10/c1-8(2)4-14(22(39)40)32-25(41)31-13(5-10-7-29-24(28)30-10)21(38)33-15-16(34)18(36)20(19(37)17(15)35)43-23-12(27)6-11(26)9(3)42-23/h8-20,23,34-37H,4-7,26-27H2,1-3H3,(H,33,38)(H,39,40)(H3,28,29,30)(H2,31,32,41)/p+2/t9-,10-,11+,12+,13+,14+,15-,16+,17+,18+,19-,20-,23-/m1/s1 C17969 cpd17955 MNXM82531 Spenolimycin Spenolimycin C15H26N2O7 null ModelSEED 0 1 0 null 0 null null null null null C[NH2+][C@@H]1[C@H]2O[C@]3(O)[C@H](O[C@@H]2[C@H]([C@@H]([C@@H]1O)[NH2+]C)O)O[C@@H](C=C3OC)C JXUOVTMVWNHOAJ-XLBYJKOOSA-P 81421 InChI=1S/C15H26N2O7/c1-6-5-7(21-4)15(20)14(22-6)23-13-11(19)8(16-2)10(18)9(17-3)12(13)24-15/h5-6,8-14,16-20H,1-4H3/p+2/t6-,8-,9+,10+,11+,12-,13-,14+,15+/m1/s1 C17970 cpd17956 MNXM53823 Fortimicin FU-10 Fortimicin FU-10 C12H24N2O9 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]2[NH3+])O)O)[C@@H]([C@H]([C@@H]1O)O)[NH3+] RQEREARTKFHKFJ-DOPHCPJZSA-P 81422 InChI=1S/C12H24N2O9/c13-3-6(17)8(19)9(20)10(21)11(3)23-12-4(14)7(18)5(16)2(1-15)22-12/h2-12,15-21H,1,13-14H2/p+2/t2-,3+,4-,5-,6+,7-,8-,9+,10-,11-,12-/m1/s1 C17971 cpd17957 MNXM53820 Fortimicin AO Fortimicin AO C13H27N3O8 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([NH2+]C)[C@@H]([C@H]([C@@H]2[NH3+])O)O)[C@@H]([C@H]([C@@H]1O)O)[NH3+] KWFHTRCEUOZBDZ-IXMAVWSQSA-Q 81423 InChI=1S/C13H27N3O8/c1-16-6-10(21)8(19)4(14)12(11(6)22)24-13-5(15)9(20)7(18)3(2-17)23-13/h3-13,16-22H,2,14-15H2,1H3/p+3/t3-,4+,5-,6+,7-,8+,9-,10+,11-,12-,13-/m1/s1 C17972 cpd17958 MNXM53826 Fortimicin KL1 Fortimicin KL1 C13H28N4O7 null ModelSEED 0 1 0 null 0 null null null null null [NH3+]C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([NH2+]C)[C@@H]([C@H]([C@@H]2[NH3+])O)O)[C@@H]([C@H]([C@@H]1O)O)[NH3+] BYPFOZNNHPOWJK-IXMAVWSQSA-R 81424 InChI=1S/C13H28N4O7/c1-17-6-10(21)8(19)4(15)12(11(6)22)24-13-5(16)9(20)7(18)3(2-14)23-13/h3-13,17-22H,2,14-16H2,1H3/p+4/t3-,4+,5-,6+,7-,8+,9-,10+,11-,12-,13-/m1/s1 C17973 CPD-14219 cpd17959 MNXM53825 Fortimicin KK1 Fortimicin KK1 C14H30N4O7 null ModelSEED 0 1 0 null 0 null null null null null C[NH2+][C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H]([NH3+])C)[C@H]([C@@H]([C@H]2[NH3+])O)O)[C@H]([C@@H]([C@H]1O)O)[NH3+] WVUDHRISQRHHPW-NHJHCJIZSA-R 86409;81425 InChI=1S/C14H30N4O7/c1-3(15)12-11(23)8(20)5(17)14(24-12)25-13-4(16)7(19)9(21)6(18-2)10(13)22/h3-14,18-23H,15-17H2,1-2H3/p+4/t3-,4-,5+,6-,7-,8+,9-,10+,11-,12+,13+,14+/m0/s1 C17974 cpd17960 MNXM53821 Fortimicin AP Fortimicin AP C14H30N4O5 null ModelSEED 0 1 0 null 0 null null null null null C[NH2+][C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@@H]([NH3+])C)[C@H]([C@@H]([C@H]1O)O)[NH3+] KBIFQFMZFNTDKE-DHPLRXPASA-R 81426 InChI=1S/C14H30N4O5/c1-5(15)7-4-3-6(16)14(22-7)23-13-8(17)10(19)11(20)9(18-2)12(13)21/h5-14,18-21H,3-4,15-17H2,1-2H3/p+4/t5-,6+,7-,8-,9-,10-,11-,12+,13+,14+/m0/s1 C17975 cpd17961 MNXM53824 Fortimicin KH Fortimicin KH C15H32N4O5 null ModelSEED 0 1 0 null 0 null null null null null C[NH2+][C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@@H]([NH3+])C)[C@H]([C@@H]([C@H]1OC)O)[NH3+] WFMQYKIRAVMXSU-QXCYNEMBSA-R 81427 InChI=1S/C15H32N4O5/c1-6(16)8-5-4-7(17)15(23-8)24-13-9(18)11(20)14(22-3)10(19-2)12(13)21/h6-15,19-21H,4-5,16-18H2,1-3H3/p+4/t6-,7+,8-,9-,10+,11-,12+,13+,14-,15+/m0/s1 C17976 cpd17962 MNXM53827 Fortimicin KR Fortimicin KR C15H32N4O5 null ModelSEED 0 1 0 null 0 null null null null null C[NH2+][C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@@H]([NH3+])C)[C@H]([C@@H]([C@@H]1OC)O)[NH3+] WFMQYKIRAVMXSU-GBKVUIFDSA-R 81428 InChI=1S/C15H32N4O5/c1-6(16)8-5-4-7(17)15(23-8)24-13-9(18)11(20)14(22-3)10(19-2)12(13)21/h6-15,19-21H,4-5,16-18H2,1-3H3/p+4/t6-,7+,8-,9-,10+,11-,12+,13+,14+,15+/m0/s1 C17977 cpd17963 MNXM32771 1-epi-Fortimicin B 1-epi-Fortimicin B C15H32N4O5 null ModelSEED 0 1 0 null 0 null null null null null C[NH2+][C@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@@H]([NH3+])C)[C@@H]([C@@H]([C@@H]1OC)O)[NH3+] WFMQYKIRAVMXSU-ZUHZVTTJSA-R 81429 InChI=1S/C15H32N4O5/c1-6(16)8-5-4-7(17)15(23-8)24-13-9(18)11(20)14(22-3)10(19-2)12(13)21/h6-15,19-21H,4-5,16-18H2,1-3H3/p+4/t6-,7+,8-,9+,10-,11-,12+,13+,14+,15+/m0/s1 C17978 cpd17964 MNXM53774 Formimidoyl-fortimicin A SF-2052 C18H36N6O6 null ModelSEED 0 1 0 null 0 null null null null null CO[C@@H]1[C@H]([C@@H](O)[C@@H]([C@H]([C@@H]1O)[NH3+])O[C@H]1O[C@@H](CC[C@H]1[NH3+])[C@@H]([NH3+])C)N(C(=O)CNC=[NH2+])C VFBPKQSATYZKRX-WKEGKRRDSA-R 81430 InChI=1S/C18H36N6O6/c1-8(20)10-5-4-9(21)18(29-10)30-16-12(22)14(26)17(28-3)13(15(16)27)24(2)11(25)6-23-7-19/h7-10,12-18,26-27H,4-6,20-22H2,1-3H3,(H2,19,23)/p+4/t8-,9+,10-,12-,13-,14-,15+,16+,17+,18+/m0/s1 C17979 cpd17965 MNXM32772 1-Epidactimicin 1-Epidactimicin C18H36N6O6 null ModelSEED 0 1 0 null 0 null null null null null CO[C@@H]1[C@H]([C@@H](O)[C@@H]([C@@H]([C@@H]1O)[NH3+])O[C@H]1O[C@@H](CC[C@H]1[NH3+])[C@@H]([NH3+])C)N(C(=O)CNC=[NH2+])C VFBPKQSATYZKRX-AMFQOMFUSA-R 81431 InChI=1S/C18H36N6O6/c1-8(20)10-5-4-9(21)18(29-10)30-16-12(22)14(26)17(28-3)13(15(16)27)24(2)11(25)6-23-7-19/h7-10,12-18,26-27H,4-6,20-22H2,1-3H3,(H2,19,23)/p+4/t8-,9+,10-,12+,13-,14-,15+,16+,17+,18+/m0/s1 C17980 cpd17966 MNXM58468 Istamycin FU-10 Istamycin FU-10 C12H24N2O8 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)[NH3+] NMTZMCPTENZRBY-KXJULSOVSA-P 81432 InChI=1S/C12H24N2O8/c13-3-1-4(16)7(17)10(20)11(3)22-12-6(14)9(19)8(18)5(2-15)21-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4+,5+,6+,7-,8+,9+,10+,11+,12+/m0/s1 C17981 cpd17967 MNXM58459 Istamycin AO Istamycin AO C13H27N3O7 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)[NH2+]C)O)[C@@H]([C@H]([C@@H]1O)O)[NH3+] SHVSVMWFARPGSO-NVLSRCHWSA-Q 81433 InChI=1S/C13H27N3O7/c1-16-8-5(18)2-4(14)12(11(8)21)23-13-7(15)10(20)9(19)6(3-17)22-13/h4-13,16-21H,2-3,14-15H2,1H3/p+3/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+/m0/s1 C17982 cpd17968 MNXM58469 Istamycin KL1 Istamycin KL1 C13H28N4O6 null ModelSEED 0 1 0 null 0 null null null null null [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)[NH2+]C)O)[C@@H]([C@H]([C@@H]1O)O)[NH3+] QOLRPJXGRXMWJL-NVLSRCHWSA-R 81434 InChI=1S/C13H28N4O6/c1-17-8-5(18)2-4(15)12(11(8)21)23-13-7(16)10(20)9(19)6(3-14)22-13/h4-13,17-21H,2-3,14-16H2,1H3/p+4/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+/m0/s1 C17983 cpd17969 MNXM58460 Istamycin AP Istamycin AP C13H28N4O4 null ModelSEED 0 1 0 null 0 null null null null null [NH3+]C[C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H]([NH3+])C[C@H]([C@@H]([C@H]1O)[NH2+]C)O)[NH3+] CPVYVUXPFHPEFB-LJKYVLQWSA-R 81435 InChI=1S/C13H28N4O4/c1-17-10-9(18)4-8(16)12(11(10)19)21-13-7(15)3-2-6(5-14)20-13/h6-13,17-19H,2-5,14-16H2,1H3/p+4/t6-,7+,8-,9+,10-,11+,12+,13+/m0/s1 C17984 cpd17970 MNXM58471 Istamycin Y0 Istamycin Y0 C14H30N4O4 null ModelSEED 0 1 0 null 0 null null null null null C[NH2+][C@H]1[C@H](OC)C[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](C[NH3+])CC[C@H]1[NH3+])[NH3+] LVWCJJGPEHPHJN-MNMRKGMHSA-R 81436 InChI=1S/C14H30N4O4/c1-18-11-10(20-2)5-9(17)13(12(11)19)22-14-8(16)4-3-7(6-15)21-14/h7-14,18-19H,3-6,15-17H2,1-2H3/p+4/t7-,8+,9-,10+,11-,12+,13+,14+/m0/s1 C17985 cpd17971 MNXM58470 Istamycin X0 Istamycin X0 C14H30N4O4 null ModelSEED 0 1 0 null 0 null null null null null C[NH2+][C@H]1[C@@H](OC)C[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](C[NH3+])CC[C@H]1[NH3+])[NH3+] LVWCJJGPEHPHJN-OFIDPPGASA-R 81437 InChI=1S/C14H30N4O4/c1-18-11-10(20-2)5-9(17)13(12(11)19)22-14-8(16)4-3-7(6-15)21-14/h7-14,18-19H,3-6,15-17H2,1-2H3/p+4/t7-,8+,9-,10-,11-,12+,13+,14+/m0/s1 C17986 cpd17972 MNXM58456 Istamycin A1 Istamycin A1 C18H35N5O6 null ModelSEED 0 1 0 null 0 null null null null null C[NH2+]C[C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H]([NH3+])C[C@@H]([C@H]([C@H]1O)N(C(=O)CNC=O)C)OC)[NH3+] IHPJPQIRNONWGH-GTSDWETFSA-Q 81438 InChI=1S/C18H35N5O6/c1-21-7-10-4-5-11(19)18(28-10)29-17-12(20)6-13(27-3)15(16(17)26)23(2)14(25)8-22-9-24/h9-13,15-18,21,26H,4-8,19-20H2,1-3H3,(H,22,24)/p+3/t10-,11+,12-,13-,15+,16+,17+,18+/m0/s1 C17987 cpd17973 MNXM58457 Istamycin A2 Istamycin A2 C18H36N6O6 null ModelSEED 0 1 0 null 0 null null null null null C[NH2+]C[C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H]([NH3+])C[C@@H]([C@H]([C@H]1O)N(C(=O)CNC(=O)N)C)OC)[NH3+] BBWHQSZBCQYJHR-JWYRXTSNSA-Q 81439 InChI=1S/C18H36N6O6/c1-22-7-9-4-5-10(19)17(29-9)30-16-11(20)6-12(28-3)14(15(16)26)24(2)13(25)8-23-18(21)27/h9-12,14-17,22,26H,4-8,19-20H2,1-3H3,(H3,21,23,27)/p+3/t9-,10+,11-,12-,14+,15+,16+,17+/m0/s1 C17988 cpd17974 MNXM58458 Istamycin A3 Istamycin A3 C18H36N6O5 null ModelSEED 0 1 0 null 0 null null null null null C[NH2+]C[C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H]([NH3+])C[C@@H]([C@H]([C@H]1O)N(C(=O)CNC=[NH2+])C)OC)[NH3+] FBYTVIISAJWXNX-GTSDWETFSA-R 81440 InChI=1S/C18H36N6O5/c1-22-7-10-4-5-11(20)18(28-10)29-17-12(21)6-13(27-3)15(16(17)26)24(2)14(25)8-23-9-19/h9-13,15-18,22,26H,4-8,20-21H2,1-3H3,(H2,19,23)/p+4/t10-,11+,12-,13-,15+,16+,17+,18+/m0/s1 C17989 cpd17975 MNXM58462 Istamycin B0 Istamycin B0 C15H32N4O4 null ModelSEED 0 1 0 null 0 null null null null null C[NH2+]C[C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@H]([NH3+])C[C@@H]([C@H]([C@H]1O)[NH2+]C)OC)[NH3+] GKYYNFPFPFRFFN-FWCUKHODSA-R 81441 InChI=1S/C15H32N4O4/c1-18-7-8-4-5-9(16)15(22-8)23-14-10(17)6-11(21-3)12(19-2)13(14)20/h8-15,18-20H,4-7,16-17H2,1-3H3/p+4/t8-,9+,10+,11-,12+,13+,14+,15+/m0/s1 C17990 cpd17976 MNXM58461 Istamycin B Istamycin B C17H35N5O5 null ModelSEED 0 1 0 null 0 null null null null null C[NH2+]C[C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@H]([NH3+])C[C@@H]([C@H]([C@H]1O)N(C(=O)C[NH3+])C)OC)[NH3+] NEFDRWXEVITQMN-MKRRRRENSA-R 81442 InChI=1S/C17H35N5O5/c1-21-8-9-4-5-10(19)17(26-9)27-16-11(20)6-12(25-3)14(15(16)24)22(2)13(23)7-18/h9-12,14-17,21,24H,4-8,18-20H2,1-3H3/p+4/t9-,10+,11+,12-,14+,15+,16+,17+/m0/s1 C17991 cpd17977 MNXM58463 Istamycin B1 Istamycin B1 C18H35N5O6 null ModelSEED 0 1 0 null 0 null null null null null C[NH2+]C[C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@H]([NH3+])C[C@@H]([C@H]([C@H]1O)N(C(=O)CNC=O)C)OC)[NH3+] IHPJPQIRNONWGH-WLWVOYFZSA-Q 81443 InChI=1S/C18H35N5O6/c1-21-7-10-4-5-11(19)18(28-10)29-17-12(20)6-13(27-3)15(16(17)26)23(2)14(25)8-22-9-24/h9-13,15-18,21,26H,4-8,19-20H2,1-3H3,(H,22,24)/p+3/t10-,11+,12+,13-,15+,16+,17+,18+/m0/s1 C17992 cpd17978 MNXM58464 Istamycin B3 Istamycin B3 C18H36N6O5 null ModelSEED 0 1 0 null 0 null null null null null C[NH2+]C[C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@H]([NH3+])C[C@@H]([C@H]([C@H]1O)N(C(=O)CNC=[NH2+])C)OC)[NH3+] FBYTVIISAJWXNX-WLWVOYFZSA-R 81444 InChI=1S/C18H36N6O5/c1-22-7-10-4-5-11(20)18(28-10)29-17-12(21)6-13(27-3)15(16(17)26)24(2)14(25)8-23-9-19/h9-13,15-18,22,26H,4-8,20-21H2,1-3H3,(H2,19,23)/p+4/t10-,11+,12+,13-,15+,16+,17+,18+/m0/s1 C17993 cpd17979 MNXM58466 Istamycin C0 Istamycin C0 C16H34N4O4 null ModelSEED 0 1 0 null 0 null null null null null C[NH2+][C@@H]1[C@@H](OC)C[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](C[NH2+]CC)CC[C@H]1[NH3+])[NH3+] MBIKACINXASGTE-PFCCBWJBSA-R 81445 InChI=1S/C16H34N4O4/c1-4-20-8-9-5-6-10(17)16(23-9)24-15-11(18)7-12(22-3)13(19-2)14(15)21/h9-16,19-21H,4-8,17-18H2,1-3H3/p+4/t9-,10+,11-,12-,13+,14+,15+,16+/m0/s1 C17994 cpd17980 MNXM58465 Istamycin C Istamycin C C18H37N5O5 null ModelSEED 0 1 0 null 0 null null null null null CC[NH2+]C[C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H]([NH3+])C[C@@H]([C@H]([C@H]1O)N(C(=O)C[NH3+])C)OC)[NH3+] XKGUGTMUSMUVIP-GTSDWETFSA-R 81446 InChI=1S/C18H37N5O5/c1-4-22-9-10-5-6-11(20)18(27-10)28-17-12(21)7-13(26-3)15(16(17)25)23(2)14(24)8-19/h10-13,15-18,22,25H,4-9,19-21H2,1-3H3/p+4/t10-,11+,12-,13-,15+,16+,17+,18+/m0/s1 C17995 cpd17981 MNXM58467 Istamycin C1 Istamycin C1 C19H37N5O6 null ModelSEED 0 1 0 null 0 null null null null null O=CNCC(=O)N([C@@H]1[C@@H](OC)C[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](C[NH2+]CC)CC[C@H]1[NH3+])[NH3+])C HEQBQGYOPQNTBN-XIDLQPTCSA-Q 81447 InChI=1S/C19H37N5O6/c1-4-22-8-11-5-6-12(20)19(29-11)30-18-13(21)7-14(28-3)16(17(18)27)24(2)15(26)9-23-10-25/h10-14,16-19,22,27H,4-9,20-21H2,1-3H3,(H,23,25)/p+3/t11-,12+,13-,14-,16+,17+,18+,19+/m0/s1 C17996 cpd17982 MNXM66117 Oxyapramycin Oxyapramycin C21H41N5O12 null ModelSEED 0 1 0 null 0 null null null null null C[NH2+][C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)[NH3+])O[C@@H]2[C@@H]([C@@H]1O)O[C@@H]([C@@H]([C@H]2O)[NH3+])O[C@@H]1[C@@H]([NH3+])C[C@H]([C@@H]([C@H]1O)O)[NH3+] VDGAVKNERSZOPW-UZVIDTGHSA-S 81448 InChI=1S/C21H41N5O12/c1-26-9-13(31)18-17(37-20(9)38-21-15(33)11(29)7(24)6(3-27)34-21)12(30)8(25)19(36-18)35-16-5(23)2-4(22)10(28)14(16)32/h4-21,26-33H,2-3,22-25H2,1H3/p+5/t4-,5+,6-,7-,8-,9+,10+,11+,12-,13-,14-,15-,16-,17+,18-,19+,20-,21-/m1/s1 C17997 cpd17983 MNXM81358 Saccharocin KA-5685 C21H40N4O13 null ModelSEED 0 1 0 null 0 null null null null null C[NH2+][C@@H]1[C@H](O[C@@H]2[C@@H]([C@@H]1O)O[C@@H]([C@@H](C2)[NH3+])O[C@@H]1[C@@H]([NH3+])C[C@H]([C@@H]([C@H]1O)O)[NH3+])O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O WKKBQRRWYZAXFF-VJCYLLSFSA-R 81449 InChI=1S/C21H40N4O12/c1-25-10-13(29)18-8(33-20(10)37-21-16(32)14(30)12(28)9(4-26)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)11(27)15(17)31/h5-21,25-32H,2-4,22-24H2,1H3/p+4/t5-,6+,7-,8+,9-,10+,11+,12-,13-,14+,15-,16-,17-,18+,19+,20-,21-/m1/s1 C17998 cpd17984 MNXM38913 6-O-Glc-paromamine 6-O-Glc-paromamine C18H35N3O12 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@H](O[C@H]2[C@H]([NH3+])C[C@@H]([C@H]([C@@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2[NH3+])O)O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)O UPPJKCYSMDGLRE-DNBVWFFRSA-Q 72945;73078 InChI=1S/C18H35N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-8(21)11(26)9(24)6(2-22)30-17/h4-18,22-29H,1-3,19-21H2/p+3/t4-,5+,6+,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17+,18+/m0/s1 C17999 CPD-14153 cpd17985 MNXM64296 Nebramycin factor 4 Nebramycin factor 4 C19H38N6O11 null ModelSEED 0 1 0 null 0 null null null null null [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](COC(=O)N)[C@H]([C@@H]([C@H]2O)[NH3+])O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)[NH3+] XCSTZNJIQFIVPE-FQSMHNGLSA-S InChI=1S/C19H38N6O11/c20-2-6-11(27)12(28)9(24)17(33-6)35-15-4(21)1-5(22)16(14(15)30)36-18-13(29)8(23)10(26)7(34-18)3-32-19(25)31/h4-18,26-30H,1-3,20-24H2,(H2,25,31)/p+5/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18000 CPD-14159 cpd17986 MNXM38296 5-Ribosylparomamine Ribosylparomamine C17H33N3O11 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2[NH3+])O)O)[C@@H]([NH3+])C[C@H]([C@@H]1O)[NH3+] QTUJBJINYXOXOU-VVPCINPTSA-Q 81450 InChI=1S/C17H33N3O11/c18-4-1-5(19)14(30-16-8(20)12(26)10(24)6(2-21)28-16)15(9(4)23)31-17-13(27)11(25)7(3-22)29-17/h4-17,21-27H,1-3,18-20H2/p+3/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1 C18002 CPD-14185 cpd17987 MNXM60278 Lividomycin B Lividomycin B C23H45N5O13 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](C[NH3+])[C@H]([C@@H]([C@H]1[NH3+])O)O)O)O[C@@H]1[C@@H](O)[C@H]([NH3+])C[C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H](C[C@H]1[NH3+])O)[NH3+] BRSBFYLXCMGALM-CDEWKRIDSA-S 71962 InChI=1S/C23H45N5O13/c24-3-10-15(33)16(34)13(28)22(36-10)40-19-12(5-30)38-23(17(19)35)41-20-14(32)6(25)1-7(26)18(20)39-21-8(27)2-9(31)11(4-29)37-21/h6-23,29-35H,1-5,24-28H2/p+5/t6-,7+,8-,9+,10+,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C18003 CPD-14176 cpd17988 MNXM10268 5''-Phosphoribostamycin 5''-Phosphoribostamycin C17H35N4O13P null ModelSEED 0 1 0 null 0 null null null null null [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(=O)([O-])[O-])O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)[NH3+] YSYVVCNYHFEBSE-VVPCINPTSA-P 65082;65113 InChI=1S/C17H35N4O13P/c18-2-6-10(23)12(25)8(21)16(31-6)33-14-5(20)1-4(19)9(22)15(14)34-17-13(26)11(24)7(32-17)3-30-35(27,28)29/h4-17,22-26H,1-3,18-21H2,(H2,27,28,29)/p+2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1 C18004 CPD-14178 cpd17989 MNXM11634 gamma-L-Glutamyl-butirosin B gamma-L-Glutamyl-butirosin B C26H48N6O15 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1[C@@H](O)[C@H](NC(=O)[C@H](CCNC(=O)CC[C@@H](C(=O)[O-])[NH3+])O)C[C@@H]([C@H]1O[C@H]1O[C@H](C[NH3+])[C@H]([C@@H]([C@H]1[NH3+])O)O)[NH3+] YGLNWHGPOZHVMV-BHZFYAMWSA-Q 65086;65108 InChI=1S/C26H48N6O15/c27-6-12-17(37)19(39)15(30)25(44-12)46-21-9(29)5-10(16(36)22(21)47-26-20(40)18(38)13(7-33)45-26)32-23(41)11(34)3-4-31-14(35)2-1-8(28)24(42)43/h8-13,15-22,25-26,33-34,36-40H,1-7,27-30H2,(H,31,35)(H,32,41)(H,42,43)/p+3/t8-,9-,10+,11-,12+,13+,15+,16-,17+,18+,19+,20+,21+,22+,25+,26-/m0/s1 C18005 CPD-14191 cpd17990 MNXM11633 gamma-L-Glutamyl-[acp] gamma-L-Glutamyl-ACP C5H8NO3RS null ModelSEED 0 1 0 null 0 null null null null null *SC(=O)CC[C@@H](C(=O)[O-])[NH3+] 81451 C18006 cpd17991 MNXM97428 4-Aminobutyryl-[acp] GABA-ACP C4H8NORS null ModelSEED 0 1 0 null 0 null null null null null *SC(=O)CCC[NH3+] 81452 C18007 4-Amino-butanoyl-BtrI-Acps cpd17992 MNXM11632 gamma-L-Glutamyl-4-aminobutyryl-ACP gamma-L-Glutamyl-4-aminobutyryl-ACP C9H15N2O4RS null ModelSEED 0 1 0 null 0 null null null null null *SC(=O)CCCNC(=O)CC[C@@H](C(=O)[O-])[NH3+] 81453 C18008 cpd17993 MNXM11631 gamma-L-Glutamyl-4-amino-2-hydroxybutyryl-ACP gamma-L-Glutamyl-4-amino-2-hydroxybutyryl-ACP C9H15N2O5RS null ModelSEED 0 1 0 null 0 null null null null null *SC(=O)[C@H](CCNC(=O)CC[C@@H](C(=O)[O-])[NH3+])O 81454 C18009 cpd17994 MNXM4192 7-Hydroxy-6-methylhepta-3,5-dienal 7-Hydroxy-6-methylhepta-3,5-dienal C8H12O2 null ModelSEED 0 1 0 null 0 null null null null null O=CC/C=C/C=C(/CO)\C ARBHCEGTLUXZRX-YNRRLODASA-N 51922 InChI=1S/C8H12O2/c1-8(7-10)5-3-2-4-6-9/h2-3,5-6,10H,4,7H2,1H3/b3-2+,8-5+ C18011 cpd17995 MNXM90984 Flaviolin Flaviolin C10H6O5 null ModelSEED 0 1 0 null 0 null null null null null Oc1cc(O)c2c(c1)C(=O)C(=CC2=O)O RROPNRTUMVVUED-UHFFFAOYSA-M 42646;58696 InChI=1S/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-12,14H/p-1 C18012 CPD-10679 cpd17996 MNXM4979 3,3'-Biflaviolin 3,3'-Biflaviolin C20H10O10 null ModelSEED 0 1 0 null 0 null null null null null Oc1cc(O)c2c(c1)C(=C(/C(=C\1/C(=O)C(=O)c3c(C1=O)c(O)cc(c3)[O-])/C2=O)[O-])O NOKUEYSCIIGRDQ-UHFFFAOYSA-K 51836;58871;77877 InChI=1S/C20H10O10/c21-5-1-7-11(9(23)3-5)17(27)13(19(29)15(7)25)14-18(28)12-8(16(26)20(14)30)2-6(22)4-10(12)24/h1-4,21-24,29-30H/p-3 C18013 CPD-10680 cpd17997 MNXM4982 3,8'-Biflaviolin 3,8'-Biflaviolin C20H10O10 null ModelSEED 0 1 0 null 0 null null null null null [O-]c1cc(O)c2c(c1)C(=O)C(=C(C2=O)c1c([O-])cc(c2c1C(=O)C(=CC2=O)O)O)O OOELZGXRYRWDSC-UHFFFAOYSA-K 51837;58872;77840 InChI=1S/C20H10O10/c21-5-1-6-12(7(22)2-5)19(29)16(20(30)17(6)27)14-10(25)3-8(23)13-9(24)4-11(26)18(28)15(13)14/h1-4,21-23,25-26,30H/p-3 C18014 CPD-10681 cpd17998 MNXM2540 Momilactone A Momilactone A C20H26O3 null ModelSEED 0 1 0 null 0 null null null null null C=C[C@]1(C)CC[C@@H]2C(=C[C@@H]3[C@@H]4[C@]2(C)CCC(=O)[C@@]4(C(=O)O3)C)C1 MPHXYQVSOFGNEN-JGHPTVLTSA-N HMDB36748 49191;58789 InChI=1S/C20H26O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-14,16H,1,6-9,11H2,2-4H3/t13-,14-,16-,18-,19-,20+/m1/s1 C18015 CPD-7092 cpd17999 MNXM2331 3beta-Hydroxy-9beta-pimara-7,15-diene-19,6beta-olide 3beta-Hydroxy-9beta-pimara-7,15-diene-19,6beta-olide C20H28O3 null ModelSEED 0 1 0 null 0 null null null null null C=C[C@]1(C)CC[C@@H]2C(=C[C@@H]3[C@@H]4[C@]2(C)CC[C@@H]([C@@]4(C(=O)O3)C)O)C1 SPZLJXUKZRAIQP-KSYFULEYSA-N 49195;58791 InChI=1S/C20H28O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-16,21H,1,6-9,11H2,2-4H3/t13-,14-,15+,16-,18-,19-,20+/m1/s1 C18016 CPD-9905 cpd18000 MNXM4572 8-p-Menthen-2-ol Menth-8-en-2-ol C10H18O null ModelSEED 0 1 0 null 0 null null null null null CC(=C)[CH]1CC[CH]([CH](C1)O)C KRCZYMFUWVJCLI-UHFFFAOYSA-N 50215 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3 C18017 Dihydrocarveols cpd18001 MNXM2013 p-Menth-8-en-2-one Menth-8-en-2-one C10H16O null ModelSEED 0 1 0 null 0 null null null null null CC(=C)[CH]1CC[CH](C(=O)C1)C AZOCECCLWFDTAP-UHFFFAOYSA-N HMDB36079 23733 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3 C18018 Dihydrocarvones;Iso-dihydrocarvones cpd18002 MNXM3782 1-Hydroxy-p-Menth-8-en-2-one 1-Hydroxymenth-8-en-2-one C10H16O2 null ModelSEED 0 1 0 null 0 null null null null null CC(=C)[CH]1CCC(C(=O)C1)(C)O JEQLRDRDFLXSHY-UHFFFAOYSA-N 50246;64233 InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3 C18019 1-Hydroxy-2-oxolimonenes cpd18003 MNXM1862 p-Menth-8-ene-1,2-diol Menth-8-ene-1,2-diol C10H18O2 null ModelSEED 0 1 0 null 0 null null null null null CC(=C)[CH]1CCC([CH](C1)O)(C)O WKZWTZTZWGWEGE-UHFFFAOYSA-N 17219;14507;6464;18515 InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3 C07276;C18020 CPD-8222;Limonene-1-2-diols cpd18004 MNXM91266 Pheophorbide a Pheophorbide a C35H36N4O5 null ModelSEED 0 1 0 null 0 null null null null null COC(=O)C1=C2C3=N/C(=C\C4=C(C)/C(=C/C)/C(=N4)/C=c/4\[nH+]/c(=C\c5c(c(C1=O)c2[nH]5)C)/c(CC)c4C)/[C@H]([C@@H]3CCC(=O)[O-])C UXWYEAZHZLZDGM-ZVEVZSNKSA-M 38257;58687 InChI=1S/C35H35N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,36,39H,1,9-11H2,2-7H3,(H,40,41)/q-1/p-1/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-/t17-,21-/m0/s1 C18021 phphbda CPD-7061 cpd18005 MNXM4804 Red chlorophyll catabolite Red chlorophyll catabolite C35H38N4O7 null ModelSEED 0 1 0 null 0 null null null null null COC(=O)[C-]1C(=O)c2c(=C1C1=[NH+]/C(=C\[CH]3NC(=O)C(=C3C)C=C)/[C@H]([C@@H]1CCC(=O)[O-])C)[nH]/c(=C\c1[nH]c(c(c1CC)C)C=O)/c2C XUGDLVKQDJHHDW-CRRWILEESA-M 47899;58716 InChI=1S/C35H37N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,12,14,17,21,36,38H,2,8,10-11,13H2,1,3-7H3,(H,39,44)(H,41,42)/q-1/p-1/b23-12-,31-29-/t17-,21-/m0/s1 C18022 CPD-7063 cpd18006 MNXM2432 Sophoraflavanone B Flavaprenin C20H20O5 null ModelSEED 0 1 0 null 0 null null null null null CC(=CCc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1)O)O)C LPEPZZAVFJPLNZ-SFHVURJKSA-N 50207;58812 InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1 C18023 CPD-9440 cpd18007 MNXM2250 Leachianone G Leachianone G C20H20O6 null ModelSEED 0 1 0 null 0 null null null null null CC(=CCc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1O)O)O)C VBOYLFNGTSLAAZ-SFHVURJKSA-N 50208;58813 InChI=1S/C20H20O6/c1-10(2)3-5-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)12-6-4-11(21)7-14(12)22/h3-4,6-8,18,21-24H,5,9H2,1-2H3/t18-/m0/s1 C18024 CPD-9442 cpd18008 MNXM4143 (+)-Menthofuran (+)-Menthofuran C10H14O null ModelSEED 0 1 0 null 0 null null null null null C[C@@H]1CCc2c(C1)occ2C YGWKXXYGDYYFJU-SSDOTTSWSA-N HMDB36089 50542;6750 InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3/t7-/m1/s1 C09868;C18025 CPD-4981 cpd18009 MNXM2043 Ethylmalonyl-CoA Ethylmalonyl-CoA C26H42N7O19P3S null ModelSEED 0 1 0 null 0 null null null null null CC[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C(=O)[O-] VUGZQVCBBBEZQE-UQCJFRAESA-I HMDB59619 60907;60909;81456 InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t13-,14+,17+,18+,19-,23+/m0/s1 C18026 CPD-9406 cpd18010 MNXM2893 Mentholactone Mentholactone C10H18O2 null ModelSEED 0 1 0 null 0 null null null null null C[C@@H]1CC[C@H](OC(=O)C1)C(C)C GGAXPLCKKANQED-BDAKNGLRSA-N 50250 InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1 C18027 CPD-10107 cpd18011 MNXM16902 L-Fucono-1,5-lactone L-Fucono-1,5-lactone C6H10O5 null ModelSEED 0 1 0 null 0 null null null null null C[C@@H]1OC(=O)[C@H]([C@@H]([C@@H]1O)O)O ZVAHHEYPLKVJSO-RSJOWCBRSA-N 81457 InChI=1S/C6H10O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-5,7-9H,1H3/t2-,3+,4+,5-/m0/s1 C18028 cpd18012 MNXM11450 dTDP-3-oxo-2,6-dideoxy-D-glucose dTDP-3-oxo-2,6-dideoxy-D-glucose C16H24N2O14P2 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@@H]1CC(=O)[C@@H]([C@H](O1)C)O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O CZNNQWMLAHSKRA-RRLVPJIRSA-L 81458 InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-14,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9+,11-,12-,13-,14-/m1/s1 C18029 cpd18013 MNXM11445 dTDP-2,6-dideoxy-D-kanosamine dTDP-2,6-dideoxy-D-kanosamine C16H27N3O13P2 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@H](C)[C@H]([C@@H](C1)[NH3+])O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O CEQVCLWWGAYCPR-JANNVIMPSA-M 81459 InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-1/t8-,9-,10+,11-,12-,13-,14-/m1/s1 C18030 cpd18014 MNXM17436 dTDP-D-angolosamine dTDP-D-angolosamine C18H31N3O13P2 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@H](C)[C@H]([C@@H](C1)[NH+](C)C)O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O XPIWJCQKSXFPJI-WXUBNNCZSA-M 81460 InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-16,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-1/t10-,11-,12+,13-,14-,15-,16-/m1/s1 C18031 cpd18015 MNXM7332 dTDP-[(2R,6R)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl] ester dTDP-4-oxo-2,3,6-trideoxy-D-glucose C16H24N2O13P2 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@@H]1CCC(=O)[C@H](O1)C)[O-])[O-])n1cc(C)c(=O)[nH]c1=O YINKRXMSCURQIS-RHZHCTOVSA-L 81461;90944 InChI=1S/C16H24N2O13P2/c1-8-6-18(16(22)17-15(8)21)13-5-11(20)12(29-13)7-27-32(23,24)31-33(25,26)30-14-4-3-10(19)9(2)28-14/h6,9,11-14,20H,3-5,7H2,1-2H3,(H,23,24)(H,25,26)(H,17,21,22)/p-2/t9-,11+,12-,13-,14-/m1/s1 C18032 CPD-13382 cpd18016 MNXM7329 dTDP-[(2R,5S,6R)-5-aminotetrahydro-6-methyl-2H-pyran-2-yl] ester dTDP-4-amino-2,3,4,6-tetradeoxy-D-glucose C16H27N3O12P2 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@@H]1CC[C@@H]([C@H](O1)C)[NH3+])[O-])[O-])n1cc(C)c(=O)[nH]c1=O QBCDCCNQCPTNSU-GSZZWUTPSA-M 81462;90945 InChI=1S/C16H27N3O12P2/c1-8-6-19(16(22)18-15(8)21)13-5-11(20)12(29-13)7-27-32(23,24)31-33(25,26)30-14-4-3-10(17)9(2)28-14/h6,9-14,20H,3-5,7,17H2,1-2H3,(H,23,24)(H,25,26)(H,18,21,22)/p-1/t9-,10+,11+,12-,13-,14-/m1/s1 C18033 CPD-13383 cpd18017 MNXM11460 dTDP-D-forosamine dTDP-D-forosamine C18H31N3O12P2 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@@H]1CC[C@@H]([C@H](O1)C)[NH+](C)C)[O-])[O-])n1cc(C)c(=O)[nH]c1=O XZDZLDKUTVVABQ-HIFUNWJGSA-M 81463;90947 InChI=1S/C18H31N3O12P2/c1-10-8-21(18(24)19-17(10)23)15-7-13(22)14(31-15)9-29-34(25,26)33-35(27,28)32-16-6-5-12(20(3)4)11(2)30-16/h8,11-16,22H,5-7,9H2,1-4H3,(H,25,26)(H,27,28)(H,19,23,24)/p-1/t11-,12+,13+,14-,15-,16-/m1/s1 C18034 CPD-13384 cpd18018 MNXM722972 dTDP-(2,6-dideoxy-3-C-methyl-alpha-D-threo-hexopyranos-4-ulos-1-yl)ester dTDP-3-methyl-4-oxo-2,6-dideoxy-D-glucose C17H26N2O14P2 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@H](C)C(=O)[C@](C1)(C)O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O JOZTVKXGCLUNKC-RMNYBWTPSA-L 81464 InChI=1S/C17H26N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-13,20,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-2/t9-,10+,11-,12-,13-,17-/m1/s1 C18035 CPD-13970 cpd18019 MNXM12962 Strigolactone ABC-rings Strigolactone ABC-rings C14H18O3 null ModelSEED 0 1 0 null 0 null null null null null O=C[CH]1C(=O)O[C@H]2[C@@H]1CC1=C2C(C)(C)CCC1 UTOQMVIHBGIRGU-DTHKZTQTSA-N 81465 InChI=1S/C14H18O3/c1-14(2)5-3-4-8-6-9-10(7-15)13(16)17-12(9)11(8)14/h7,9,12,15H,3-6H2,1-2H3/b10-7+/t9-,12+/m1/s1 C18036 cpd18020 MNXM10301 5-Deoxystrigol 5-Deoxystrigol C19H22O5 null ModelSEED 0 1 0 null 0 null null null null null O=C1O[C@H]2[C@@H](/C/1=C\O[C@@H]1OC(=O)C(=C1)C)CC1=C2C(C)(C)CCC1 QXTUQXRFEBHUBA-DYLOANJQSA-N 81466 InChI=1S/C19H22O5/c1-10-7-14(23-17(10)20)22-9-13-12-8-11-5-4-6-19(2,3)15(11)16(12)24-18(13)21/h7,9,12,14,16H,4-6,8H2,1-3H3/b13-9+/t12-,14-,16+/m1/s1 C18037 CPD-14652 cpd18021 MNXM10439 7alpha-Hydroxypregnenolone 7alpha-Hydroxypregnenolone C21H32O3 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1CC[C@]2(C(=C[C@H]([C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C(=O)C)C)O)C1)C UEWNVBNIVGLQPG-XXHSLLPRSA-N HMDB60424 81467 InChI=1S/C21H32O3/c1-12(22)15-4-5-16-19-17(7-9-21(15,16)3)20(2)8-6-14(23)10-13(20)11-18(19)24/h11,14-19,23-24H,4-10H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21+/m0/s1 C18038 cpd18022 MNXM10620 Aldosterone hemiacetal Aldosterone hemiacetal C21H28O5 null ModelSEED 0 1 0 null 0 null null null null null OCC(=O)[C@H]1CC[C@@H]2[C@@]31C[C@@H](O[CH]3O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C QUQBHBRVKLEOEI-UBWIUKTRSA-N 30834 InChI=1S/C21H28O5/c1-20-7-6-12(23)8-11(20)2-3-13-14-4-5-15(16(24)10-22)21(14)9-17(18(13)20)26-19(21)25/h8,13-15,17-19,22,25H,2-7,9-10H2,1H3/t13-,14-,15+,17-,18+,19?,20-,21+/m0/s1 C18039 cpd18023 MNXM5562 5alpha-Pregnan-21-ol-3,20-dione Allopregnane-21-ol-3,20-dione C21H32O3 null ModelSEED 0 1 0 null 0 null null null null null OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCC(=O)C2 USPYDUPOCUYHQL-KVHKMPIWSA-N HMDB60407 81468 InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13,15-18,22H,3-12H2,1-2H3/t13-,15-,16-,17-,18+,20-,21-/m0/s1 C18040 cpd18024 MNXM6127 5alpha-Pregnan-20alpha-ol-3-one Allopregnan-20alpha-ol-3-one C21H34O2 null ModelSEED 0 1 0 null 0 null null null null null O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](O)C)C)C DYVGYXXLXQESJE-SKLBOBKVSA-N HMDB60408 81469 InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-14,16-19,22H,4-12H2,1-3H3/t13-,14-,16-,17+,18-,19-,20-,21+/m0/s1 C18041 cpd18025 MNXM163216 Allopregnane-3alpha,20alpha-diol Allopregnane-3alpha,20alpha-diol C21H36O2 null ModelSEED 0 1 0 null 0 null null null null null O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](O)C)C)C YWYQTGBBEZQBGO-CGVINKDUSA-N HMDB60409 81470 InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14-,15+,16-,17+,18-,19-,20-,21+/m0/s1 C18042 cpd18026 MNXM91512 Cholesterol sulfate Cholesterol sulfate C27H46O4S null ModelSEED 0 1 0 null 0 null null null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)[O-])C)C BHYOQNUELFTYRT-DPAQBDIFSA-M HMDB00653 176618 136579;41321;35377;41316;86594 InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/p-1/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C18043 cpd18027 MNXM2275 Pregnenolone sulfate Pregnenolone sulfate C21H32O5S null ModelSEED 0 1 0 null 0 null null null null null CC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)[O-] DIJBBUIOWGGQOP-QGVNFLHTSA-M HMDB00774;HMDB60382 176665 133000;35420 InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/p-1/t15-,16-,17+,18-,19-,20-,21+/m0/s1 C18044 cpd18028 MNXM91460 7alpha-OH-DHEA 7alpha-OH-DHEA C19H28O3 null ModelSEED 0 1 0 null 0 null null null null null O[C@H]1CC[C@]2(C(=C[C@H]([C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)O)C1)C OLPSAOWBSPXZEA-JIEICEMKSA-N HMDB04611 81471 InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-15,17,20-21H,3-9H2,1-2H3/t12-,13-,14-,15+,17-,18-,19-/m0/s1 C18045 cpd18029 MNXM10823 Biotinyl-[protein] Biotinyl-[protein] C17H27N5O4R2S null ModelSEED 0 1 0 null 0 null null null null null *NC(=O)[C@@H](NC(=O)*)CCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2 81472 C18046 cpd18030 MNXM10886 Carboxybiotinyl-[protein] Carboxybiotinyl-[protein] C18H26N5O6R2S null ModelSEED 0 1 0 null 0 null null null null null *NC(=O)[C@@H](NC(=O)*)CCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2C(=O)[O-] 81473 C18047 cpd18031 MNXM4679 N-Succinyl-L-citrulline N-Succinyl-L-citrulline C10H17N3O6 null ModelSEED 0 1 0 null 0 null null null null null O=C(N[C@H](C(=O)[O-])CCCNC(=O)N)CCC(=O)[O-] ZSZFGMMEPZVGMH-LURJTMIESA-L 51309;58862 InChI=1S/C10H17N3O6/c11-10(19)12-5-1-2-6(9(17)18)13-7(14)3-4-8(15)16/h6H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H3,11,12,19)/p-2/t6-/m0/s1 C18048 CPD-10483 cpd18032 MNXM4056 N-Acyl-L-homoserine lactone N-Acyl-L-homoserine lactone C5H6NO3R null ModelSEED 0 1 0 null 0 null null null null null *C(=O)N[C@H]1CCOC1=O 55474 C18049 Acyl-homoserine-lactones cpd18033 MNXM1914 Mannosylfructose 6-phosphate Mannosylfructose 6-phosphate C12H23O14P null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@H](O[C@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)COP(=O)([O-])[O-])[C@H]([C@H]([C@@H]1O)O)O PJTTXANTBQDXME-VJRJJCRKSA-L 51834;58870 InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9+,10+,11-,12+/m1/s1 C18050 CPD-10683 cpd18034 MNXM3767 Chrysanthemyl diphosphate Chrysanthemyl diphosphate C10H20O7P2 null ModelSEED 0 1 0 null 0 null null null null null CC(=C[C@@H]1[C@H](C1(C)C)COP(=O)(OP(=O)(O)[O-])[O-])C AORLUAKWVIEOLL-RKDXNWHRSA-K 50272;50273;58819 InChI=1S/C10H20O7P2/c1-7(2)5-8-9(10(8,3)4)6-16-19(14,15)17-18(11,12)13/h5,8-9H,6H2,1-4H3,(H,14,15)(H2,11,12,13)/p-3/t8-,9-/m1/s1 C18051 CPD-9445 cpd18035 MNXM5198 Lavandulyl diphosphate Lavandulyl diphosphate C10H20O7P2 null ModelSEED 0 1 0 null 0 null null null null null CC(=C)[C@@H](CC=C(C)C)COP(=O)(OP(=O)(O)[O-])[O-] LHLLBECTIHFNGQ-UHFFFAOYSA-K 50280;50284;58820 InChI=1S/C10H20O7P2/c1-8(2)5-6-10(9(3)4)7-16-19(14,15)17-18(11,12)13/h5,10H,3,6-7H2,1-2,4H3,(H,14,15)(H2,11,12,13)/p-3 C18052 CPD-9443 cpd18036 MNXM4827 Sophoraflavanone G Sophoraflavanone G C25H28O6 null ModelSEED 0 1 0 null 0 null null null null null CC(=CC[CH](C(=C)C)Cc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1O)O)O)C XRYVAQQLDYTHCL-CMJOXMDJSA-N 50209 InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3/t15-,23+/m1/s1 C18053 CPD-9441 cpd18037 MNXM2042 2-Amino-2-deoxyisochorismate 2-Amino-2-deoxyisochorismate C10H11NO5 null ModelSEED 0 1 0 null 0 null null null null null null OKLGKGPAZUNROU-YUMQZZPRSA-M 49197;58792 InChI=1S/C10H11NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-1/t7-,8-/m0/s1 C18054 CPD-9517 cpd18038 MNXM163853 N-Acetyl-alpha-D-hexosamine 1-phosphate N-Acetyl-alpha-D-hexosamine 1-phosphate C8H16NO9P null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@H](OP(=O)([O-])[O-])[CH]([CH]([CH]1O)O)NC(=O)C FZLJPEPAYPUMMR-YVKWHVBHSA-L 81474 InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-2/t4-,5?,6?,7?,8-/m1/s1 C18055 N-acetyl-a-D-hexosamine-1-phosphates cpd18039 MNXM63728 N-Desmethylzolmitriptan 183C91 C15H19N3O2 null ModelSEED 0 1 0 null 0 null null null null null C[NH2+]CCc1c[nH]c2c1cc(C[C@@H]1COC(=O)N1)cc2 QGGCHSMZXKNGCK-GFCCVEGCSA-O 81475 InChI=1S/C15H19N3O2/c1-16-5-4-11-8-17-14-3-2-10(7-13(11)14)6-12-9-20-15(19)18-12/h2-3,7-8,12,16-17H,4-6,9H2,1H3,(H,18,19)/p+1/t12-/m1/s1 C18056 cpd18040 MNXM14070 1D-myo-Inositol 5-diphosphate pentakisphosphate 1D-myo-Inositol 5-diphosphate pentakisphosphate C6H19O27P7 null ModelSEED 0 1 0 null 0 null null null null null null cpd18041 MNXM34087 1D-myo-Inositol bisdiphosphate tetrakisphosphate 1D-myo-Inositol bisdiphosphate tetrakisphosphate C6H20O30P8 819.995 ModelSEED 0 1 0 null 0 null null null null null null 14178;81476 C18058 cpd18042 MNXM2005 CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol C52H85N3O13P2 null ModelSEED 0 1 0 null 0 null null null null null C/C(=C\COC[C@@H](COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)[O-])[O-])OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C DCAZOLWWPLSROK-DXHGDTBASA-L 50726;58838 InChI=1S/C52H85N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h17-18,21-22,25-26,29-32,46-47,49-51,56-57H,11-16,19-20,23-24,27-28,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/p-2/b40-21+,41-22+,42-25+,43-26+,44-30+,45-31+/t46-,47+,49+,50+,51+/m0/s1 C18059 CPD-10740 cpd18043 MNXM2401 N-Acetyl-alpha-D-galactosamine 1-phosphate N-Acetyl-alpha-D-galactosamine 1-phosphate C8H16NO9P null ModelSEED 0 1 0 null 0 null null null null null null FZLJPEPAYPUMMR-JAJWTYFOSA-L HMDB06480;HMDB59626 44313;55404;61970 InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-2/t4-,5-,6+,7-,8-/m1/s1 C18060 acgal1p CPD-7246 cpd18044 MNXM96374 N-Acyl-L-homoserine N-Acyl-L-homoserine C5H8NO4R null ModelSEED 0 1 0 null 0 null null null null null [O-]C(=O)[C@@H](NC(=O)*)CCO 55412;58921 C18061 Acyl-homoserines cpd18045 MNXM162869 TRIBOA-glucoside TRIBOA-glucoside C14H17NO10 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@H](O[CH]2Oc3cc(O)ccc3N(C2=O)O)[C@@H]([C@H]([C@@H]1O)O)O YCPMEKOJGFYFJJ-BJPDSMLBSA-N 81477 InChI=1S/C14H17NO10/c16-4-8-9(18)10(19)11(20)13(24-8)25-14-12(21)15(22)6-2-1-5(17)3-7(6)23-14/h1-3,8-11,13-14,16-20,22H,4H2/t8-,9-,10+,11-,13+,14?/m1/s1 C18062 cpd18046 MNXM2908 C-132-Carboxypyropheophorbide a C-132-Carboxypyropheophorbide a C34H34N4O5 null ModelSEED 0 1 0 null 0 null null null null null C/C=C/1\C2=NC(=C1C)/C=C/1\N=C([C@H]([C@@H]1C)CCC(=O)[O-])C1=C(C(=O)[O-])C(=O)c3c(c(/C=c/4\[nH+]/c(=C\2)/c(C)c4CC)[nH]c13)C HSGTVFFMFUJNOZ-NFFVJZDFSA-L 48399;58743 InChI=1S/C34H34N4O5/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(39)40)31(37-23)29-30(34(42)43)33(41)28-17(6)24(38-32(28)29)13-26-19(8-2)15(4)22(36-26)12-25(18)35-21/h7,11-13,16,20,30,35,38H,1,8-10H2,2-6H3,(H,39,40)(H,42,43)/p-2/b21-11-,22-12-,23-11-,24-13-,25-12-,26-13-,31-29-/t16-,20-,30+/m0/s1 C18063 CPD-14963 cpd18047 MNXM2556 Pyropheophorbide a Pyropheophorbide a C33H34N4O3 null ModelSEED 0 1 0 null 0 null null null null null C/C=C/1\C2=NC(=C1C)/C=C/1\N=C([C@H]([C@@H]1C)CCC(=O)[O-])C1=CC(=O)c3c(c(/C=c/4\[nH+]/c(=C\2)/c(C)c4CC)[nH]c13)C IEGUQQKIFBYXLG-CDIXLCFRSA-M 48398;58742 InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,34,37H,1,8-11H2,2-6H3,(H,39,40)/p-1/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-/t17-,21-/m0/s1 C18064 pyphphbda CPD-10296 cpd18048 MNXM3882 7-Isopropyl-4-methyloxepan-2-one 7-Isopropyl-4-methyloxepan-2-one C10H18O2 null ModelSEED 0 1 0 null 0 null null null null null C[CH]1CC[CH](OC(=O)C1)C(C)C GGAXPLCKKANQED-UHFFFAOYSA-N HMDB40330 50243 InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3 C18066 7-isopropyl-4-methyloxepan-2-ones cpd18049 MNXM114244 6-Hydroxy-3,7-dimethyloctanoate 6-Hydroxy-3,7-dimethyloctanoate C10H20O3 null ModelSEED 0 1 0 null 0 null null null null null C[CH](CC(=O)[O-])CC[CH](C(C)C)O IQBGVZDRJBTLDN-UHFFFAOYSA-M 50451;64223 InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/p-1 C18067 6-Hydroxy-37-dimethyloctanoate cpd18050 MNXM3543 Mannosylfructose Mannosylfructose C12H22O11 null ModelSEED 0 1 0 null 0 null null null null null OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O CZMRCDWAGMRECN-VJRJJCRKSA-N 51833 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9+,10+,11-,12+/m1/s1 C18068 CPD-10684 cpd18051 MNXM7840 N1,N5,N10-Tricoumaroyl spermidine N1,N5,N10-Tricoumaroyl spermidine C34H37N3O6 null ModelSEED 0 1 0 null 0 null null null null null O=C(/C=C/c1ccc(cc1)O)NCCCCN(C(=O)/C=C/c1ccc(cc1)O)CCCNC(=O)/C=C/c1ccc(cc1)O PFDVWJCSCYDRMZ-AUCPOXKISA-N 61514 InChI=1S/C34H37N3O6/c38-29-13-4-26(5-14-29)10-19-32(41)35-22-1-2-24-37(34(43)21-12-28-8-17-31(40)18-9-28)25-3-23-36-33(42)20-11-27-6-15-30(39)16-7-27/h4-21,38-40H,1-3,22-25H2,(H,35,41)(H,36,42)/b19-10+,20-11+,21-12+ C18069 CPD-12212 cpd18052 MNXM6458 N1,N5,N10-Tricaffeoyl spermidine N1,N5,N10-Tricaffeoyl spermidine C34H37N3O9 null ModelSEED 0 1 0 null 0 null null null null null O=C(/C=C/c1ccc(c(c1)O)O)NCCCCN(C(=O)/C=C/c1ccc(c(c1)O)O)CCCNC(=O)/C=C/c1ccc(c(c1)O)O ZKNHGZHOGBDPIA-ZOWBABNGSA-N 81478 InChI=1S/C34H37N3O9/c38-26-10-4-23(20-29(26)41)7-13-32(44)35-16-1-2-18-37(34(46)15-9-25-6-12-28(40)31(43)22-25)19-3-17-36-33(45)14-8-24-5-11-27(39)30(42)21-24/h4-15,20-22,38-43H,1-3,16-19H2,(H,35,44)(H,36,45)/b13-7+,14-8+,15-9+ C18070 CPD-12213 cpd18053 MNXM6459 N1,N5,N10-Triferuloyl spermidine N1,N5,N10-Triferuloyl spermidine C37H43N3O9 null ModelSEED 0 1 0 null 0 null null null null null COc1cc(/C=C/C(=O)N(CCCNC(=O)/C=C/c2ccc(c(c2)OC)O)CCCCNC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O KMJWIBDYGUTEFB-WLJYFSRTSA-N 81479 InChI=1S/C37H43N3O9/c1-47-32-23-26(7-13-29(32)41)10-16-35(44)38-19-4-5-21-40(37(46)18-12-28-9-15-31(43)34(25-28)49-3)22-6-20-39-36(45)17-11-27-8-14-30(42)33(24-27)48-2/h7-18,23-25,41-43H,4-6,19-22H2,1-3H3,(H,38,44)(H,39,45)/b16-10+,17-11+,18-12+ C18071 CPD-12214 cpd18054 MNXM7841 N1,N5,N10-Tri-(hydroxyferuloyl)-spermidine N1,N5,N10-Tri-(hydroxyferuloyl)-spermidine C37H43N3O12 null ModelSEED 0 1 0 null 0 null null null null null COc1cc(/C=C/C(=O)N(CCCNC(=O)/C=C/c2cc(O)c(c(c2)OC)O)CCCCNC(=O)/C=C/c2cc(O)c(c(c2)OC)O)cc(c1O)O YVLXSHWZFBDIEL-SRDSWEMOSA-N 81480 InChI=1S/C37H43N3O12/c1-50-29-20-23(17-26(41)35(29)47)7-10-32(44)38-13-4-5-15-40(34(46)12-9-25-19-28(43)37(49)31(22-25)52-3)16-6-14-39-33(45)11-8-24-18-27(42)36(48)30(21-24)51-2/h7-12,17-22,41-43,47-49H,4-6,13-16H2,1-3H3,(H,38,44)(H,39,45)/b10-7+,11-8+,12-9+ C18072 CPD-11667 cpd18055 MNXM12320 N1,N5-Tri-di(hydroxyferuloyl)-N10-sinapoyl-spermidine N1,N5-Tri-di(hydroxyferuloyl)-N10-sinapoyl-spermidine C38H45N3O12 null ModelSEED 0 1 0 null 0 null null null null null COc1cc(/C=C/C(=O)N(CCCNC(=O)/C=C/c2cc(O)c(c(c2)OC)O)CCCCNC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)cc(c1O)O BIYOYDFZENIVGB-FOXWYSRTSA-N 61516 InChI=1S/C38H45N3O12/c1-50-29-20-24(18-27(42)36(29)47)8-11-34(45)40-15-7-17-41(35(46)13-10-25-19-28(43)37(48)30(21-25)51-2)16-6-5-14-39-33(44)12-9-26-22-31(52-3)38(49)32(23-26)53-4/h8-13,18-23,42-43,47-49H,5-7,14-17H2,1-4H3,(H,39,44)(H,40,45)/b11-8+,12-9+,13-10+ C18073 cpd18056 MNXM6049 11beta-Hydroxytestosterone 11beta-Hydroxytestosterone C19H28O3 null ModelSEED 0 1 0 null 0 null null null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@@H]2O)C)C YQDZGFAYWGWSJK-SLMGBJJTSA-N HMDB12533;HMDB60339 81481 InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15-,16-,17+,18-,19-/m0/s1 C18075 cpd18057 MNXM4772 5'-Phosphoguanylyl(3'->5')guanosine 5'-Phosphoguanylyl(3'->5')guanosine C20H26N10O15P2 null ModelSEED 0 1 0 null 0 null null null null null Nc1[nH]c(=O)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)[nH]c2=O)[O-])COP(=O)([O-])[O-] ZEHOHLFQOXAZHX-MHARETSRSA-K 48622;58754 InChI=1S/C20H26N10O15P2/c21-19-25-13-7(15(34)27-19)23-3-29(13)17-10(32)9(31)5(43-17)1-42-47(39,40)45-12-6(2-41-46(36,37)38)44-18(11(12)33)30-4-24-8-14(30)26-20(22)28-16(8)35/h3-6,9-12,17-18,31-33H,1-2H2,(H,39,40)(H2,36,37,38)(H3,21,25,27,34)(H3,22,26,28,35)/p-3/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 C18076 5pg35pg L-DI-GMP cpd18058 MNXM531900 Methylenedioxycinnamic acid MDCA C10H8O4 null ModelSEED 0 1 0 null 0 null null null null null [O-]C(=O)/C=C/c1ccc2c(c1)OCO2 QFQYZMGOKIROEC-DUXPYHPUSA-M 81482 InChI=1S/C10H8O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1-5H,6H2,(H,11,12)/p-1/b4-2+ C18077 cpd18059 MNXM43087 Ayapin Ayapin C10H6O4 null ModelSEED 0 1 0 null 0 null null null null null O=c1ccc2c(o1)cc1c(c2)OCO1 MLQTZXHZYMNZJE-UHFFFAOYSA-N 81483 InChI=1S/C10H6O4/c11-10-2-1-6-3-8-9(13-5-12-8)4-7(6)14-10/h1-4H,5H2 C18078 cpd18060 MNXM58306 Isoscopoletin Isoscopoletin C10H8O4 null ModelSEED 0 1 0 null 0 null null null null null COc1cc2oc(=O)ccc2cc1O SYTYLPHCLSSCOJ-UHFFFAOYSA-N 81484 InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3 C18079 CPD-14453 cpd18061 MNXM20099 Osthenol Osthenol C14H14O3 null ModelSEED 0 1 0 null 0 null null null null null CC(=CCc1c(O)ccc2c1oc(=O)cc2)C RAKJVIPCCGXHHS-UHFFFAOYSA-N HMDB34130 81485 InChI=1S/C14H14O3/c1-9(2)3-6-11-12(15)7-4-10-5-8-13(16)17-14(10)11/h3-5,7-8,15H,6H2,1-2H3 C18080 CPD-9838 cpd18062 MNXM12952 Sphondin Sphondin C12H8O4 null ModelSEED 0 1 0 null 0 null null null null null COc1cc2ccc(=O)oc2c2c1occ2 DLCJNIBLOSKIQW-UHFFFAOYSA-N 81486 InChI=1S/C12H8O4/c1-14-9-6-7-2-3-10(13)16-11(7)8-4-5-15-12(8)9/h2-6H,1H3 C18081 CPD-9837 cpd18063 MNXM57825 Isobergapten Isobergapten C12H8O4 null ModelSEED 0 1 0 null 0 null null null null null COc1cc2occc2c2c1ccc(=O)o2 AJSPSRWWZBBIOR-UHFFFAOYSA-N 81487 InChI=1S/C12H8O4/c1-14-9-6-10-8(4-5-15-10)12-7(9)2-3-11(13)16-12/h2-6H,1H3 C18082 cpd18064 MNXM104295 Demethylsuberosin Demethylsuberosin C14H14O3 null ModelSEED 0 1 0 null 0 null null null null null CC(=CCc1cc2ccc(=O)oc2cc1O)C FIDUIAPDSKSUGO-UHFFFAOYSA-N 69042 InChI=1S/C14H14O3/c1-9(2)3-4-10-7-11-5-6-14(16)17-13(11)8-12(10)15/h3,5-8,15H,4H2,1-2H3 C18083 CPD-8192 cpd18065 MNXM57826 Isobergaptol Isobergaptol C11H6O4 null ModelSEED 0 1 0 null 0 null null null null null O=c1ccc2c(o1)c1ccoc1cc2[O-] OOWBIFOFDYBTAE-UHFFFAOYSA-M 81488 InChI=1S/C11H6O4/c12-8-5-9-7(3-4-14-9)11-6(8)1-2-10(13)15-11/h1-5,12H/p-1 C18084 cpd18066 MNXM38710 6-Hydroxyangelicin Heratomol C11H6O4 null ModelSEED 0 1 0 null 0 null null null null null O=c1ccc2c(o1)c1ccoc1c(c2)O ZKCVFMVZXPEHMD-UHFFFAOYSA-N 81489 InChI=1S/C11H6O4/c12-8-5-6-1-2-9(13)15-10(6)7-3-4-14-11(7)8/h1-5,12H C18085 cpd18067 MNXM34227 2'-Hydroxy caffeic acid 2'-Hydroxy caffeic acid C8H7O3R null ModelSEED 0 1 0 null 0 null null null null null */C=C/c1cc(O)c(cc1O)O 81490 C18086 cpd18068 MNXM34233 2'-Hydroxyferulic acid 2'-Hydroxyferulic acid C9H9O3R null ModelSEED 0 1 0 null 0 null null null null null */C=C/c1cc(OC)c(cc1O)O 81491 C18087 cpd18069 MNXM34229 2'-Hydroxy-MDCA 2'-Hydroxy-MDCA C9H7O3R null ModelSEED 0 1 0 null 0 null null null null null */C=C/c1cc2OCOc2cc1O 81492 C18088 cpd18070 MNXM34165 2',4'-Dihydroxycinnamic acid 2',4'-Dihydroxycinnamic acid C8H7O2R null ModelSEED 0 1 0 null 0 null null null null null */C=C/c1ccc(cc1O)O 81493 C18089 cpd18071 MNXM2143 Ethylnitronate Ethylnitronate C2H4NO2 null ModelSEED 0 1 0 null 0 null null null null null CCN(=O)=O MCSAJNNLRCFZED-UHFFFAOYSA-N 16268;116697;14659;25554;7589;55327;77894 InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3 C01837;C18091 CPD-12077;CPD-320 cpd18072 MNXM11246 Cytochrome-C-ox Cytochrome-C-ox FeR 10000000 ModelSEED 3 1 0 null 0 10000000 10000000 null null null null cpd18074 MNXM11247 Cytochrome-C-red Cytochrome-C-red FeR 10000000 ModelSEED 2 1 0 null 0 10000000 10000000 null null null null cpd18075 MNXM163787 cytochrome-bd-ox cytochrome-bd-ox FeR 10000000 ModelSEED 2 1 0 null 0 10000000 10000000 null null null null cpd18076 MNXM163788 cytochrome-bd-red cytochrome-bd-red FeR 10000000 ModelSEED 2 1 0 null 0 10000000 10000000 null null null null cpd18077 MNXM164696 cytochrome-bo-ox cytochrome-bo-ox CuR 10000000 ModelSEED 2 1 0 null 0 10000000 10000000 null null null null cpd18078 MNXM164697 cytochrome-bo-red cytochrome-bo-red CuR 10000000 ModelSEED 2 1 0 null 0 10000000 10000000 null null null null cpd18079 MNXM164694 cytochrome-aa-ox cytochrome-aa-ox CuR 10000000 ModelSEED 2 1 0 null 0 10000000 10000000 null null null null cpd18080 MNXM164695 cytochrome-aa-red cytochrome-aa-red CuR 10000000 ModelSEED 2 1 0 null 0 10000000 10000000 null null null null cpd18081 MNXM164698 cytochrome-cbb-ox cytochrome-cbb-ox CuR 10000000 ModelSEED 2 1 0 null 0 10000000 10000000 null null null null cpd18082 MNXM164699 cytochrome-cbb-red cytochrome-cbb-red CuR 10000000 ModelSEED 2 1 0 null 0 10000000 10000000 null null null null cpd19000 MNXM72 Fatty acid Fatty acid CHO2R 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)* 1500593;166213;166216;1861754;1861779;426026;6789319;6814303 25384;28868;13634;24022;4985;29067;13626;13945;23026;58657;33575;13428;13627;23027;35366;13633;24024;4984;35757;13657;25382;3407 C00060;C00162;C02403 Rtotal;Rtotal2;Rtotal3 Carboxylates;Fatty-Acids;Monocarboxylates cpd19001 MNXM99 alpha-D-Glucose alpha-D-Glucose C6H12O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O WQZGKKKJIJFFOK-DVKNGEFBSA-N HMDB03345 113780;1605745;70113;70115;964746 17925;10242;12318;22386;40557;42802;42758;37625;42756 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 C00267 Glc_aD;glc__aD ALPHA-GLUCOSE;CPD-15374;D-Glucose cpd19002 MNXM89557 DL-Glutamate DL-Glutamate C5H8NO4 147 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[CH](C(=O)[O-])[NH3+] WHUUTDBJXJRKMK-VKHMYHEASA-M HMDB00148;HMDB60475 113552;210382;29404;428614 14321;16015;21304;42825;6224;18237;24314;5431;29985;13107;21301;29987;29988;76051 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1 C00025;C00302 glu__L GLT;Glutamates cpd19003 MNXM173 Carnitine Carnitine C7H15NO3 161 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH](C[N+](C)(C)C)CC(=O)[O-] PHIQHXFUZVPYII-ZCFIWIBFSA-N HMDB00062;HMDB01467;HMDB62496 164988;201023;30235;390294;549207 16347;13091;21256;6202;17126;11817;13947;20047;23038;29085;3424;39547 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 C00318;C00487 crn CARNITINE cpd19004 MNXM59 1,2-Diacyl-sn-glycerol 1,2-Diacyl-sn-glycerol C5H6O5R2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH](OC(=O)*)COC(=O)* 112275;114519;1500596;1524057;163414;174675;429773;5221124;6797635;76103 17815;11150;13582;495;18035;14135;23653;4481;49172;11151;18900 C00165;C00641 dag_hs DIACYLGLYCEROL cpd19005 MNXM74 DL-Glyceraldehyde 3-phosphate DL-Glyceraldehyde 3-phosphate C3H5O6P 170 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C[CH](COP(=O)([O-])[O-])O LXJXRIRHZLFYRP-VKHMYHEASA-L HMDB01112 29578 17138;14333;5446;29052;12983;12984;181;18324;21026;58027;59776 InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/p-2/t3-/m0/s1 C00118;C00661 g3p GAP cpd19006 MNXM215 alpha-D-Glucose 6-phosphate alpha-D-Glucose 6-phosphate C6H11O9P 260 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@H]1O[C@H](COP(=O)([O-])[O-])[C@H]([C@@H]([C@H]1O)O)O NBSCHQHZLSJFNQ-DVKNGEFBSA-L 17665;10245;12321;22389;42748;58225 InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6+/m1/s1 C00668 g6p_A ALPHA-GLC-6-P cpd19007 MNXM94 alpha-Amino-beta-(3-indolyl)-propionic acid alpha-Amino-beta-(3-indolyl)-propionic acid C11H12N2O2 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](Cc1c[nH]c2c1cccc2)[NH3+] QIVBCDIJIAJPQS-VIFPVBQESA-N HMDB00929;HMDB30396 29500;352006;379709 16828;13178;184633;21407;45988;46086;46125;46225;6310;27897;27163;9769;32702;32704;32727;32728;57912;64554 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 C00078;C00806 trp__L TRP cpd19008 MNXM664 (R)-Acetoin (R)-Acetoin C4H8O2 88 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)[C@H](O)C ROWKJAVDOGWPAT-GSVOUGTGSA-N 15686;10968;10996;18680;335;43026 InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m1/s1 C00810 actn__R CPD-10353 cpd19009 MNXM919 alpha-D-Mannose alpha-D-Mannose C6H12O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O)[C@H]([C@H]([C@@H]1O)O)O WQZGKKKJIJFFOK-PQMKYFCFSA-N 28729;10260;22403;43805 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1 C00936 CPD-13559 cpd19010 MNXM5749 Ferricytochrome c-553 Ferricytochrome c-553 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 15719;14235;5021;15991;14240;14245;5026;16951;14239;5028 C00125;C00923;C01070 ficytC;ficytc;ficytcc;ficytcc553 Oxidized-cytochromes-c553 cpd19011 MNXM746 Ferrocytochrome c-553 Ferrocytochrome c-553 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 15856;14252;5040;16928;14253;14256;5038;8789 C00126;C01071 focytC;focytcc;focytcc553 Cytochromes-C-Reduced;Reduced-cytochromes-c553 cpd19012 MNXM254 Hydrogen cyanide Hydrogen cyanide CHN 27 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C#N LELOWRISYMNNSU-UHFFFAOYSA-N HMDB60292 17514;14038;3969;41780;18407;13362;5786;36856 InChI=1S/CHN/c1-2/h1H C00177;C01326 cyan CPD-13584;HCN cpd19013 MNXM15 NH4+ NH4+ H4N 17 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH4+] QGZKDVFQNNGYKY-UHFFFAOYSA-O HMDB00051;HMDB41827 1132163;113561;140912;2022135;29382;31633;389843;5693978;76230 135980;16134;13405;13406;13407;13771;22533;44269;44284;44404;7434;28938;22534;49783;7435;29337;29340 InChI=1S/H3N/h1H3/p+1 C00014;C01342 nh3;nh4 AMMONIA;AMMONIUM cpd19014 MNXM507673 Dermatan Dermatan C14H21NO11 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O*)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)*)NC(=O)C cpd19015 MNXM175 Fructose Fructose C6H12O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null RFSUNEUAIZKAJO-VRPWFDPXSA-N HMDB62538 189049;29532 15824;12923;20929;4118;28757;24104;24110;5172;37714;37721;48095;4119;47424 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 C00095;C01496;C05003;C10906 fru CPD-15382;D-Fructopyranose;FRU;Fructofuranose cpd19016 MNXM89689 Ornithine Ornithine C5H13N2O2 132 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]([NH3+])CCC[NH3+] AHLPHDHHMVZTML-BYPYZUCNSA-O HMDB00214;HMDB00818;HMDB04984;HMDB32455;HMDB62654;HMDB62718 113585;113586;29498 15729;13148;21367;6280;18257;7784;32964;11448;19370;44667;46911;46912;46913;46914 InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m0/s1 C00077;C01602 orn;orn__L L-ORNITHINE cpd19017 MNXM2743 (-)-Borneol (-)-Borneol C10H18O 154 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1C[CH]2C(C1(C)CC2)(C)C DTGKSKDOIYIVQL-WEDXCCLWSA-N HMDB34976;HMDB35614;HMDB35818 15393;10756;14;18440;15394;10773;18478;83 InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m1/s1 C01765;C01766 CPD-1903;CPD-1908 cpd19018 MNXM7948 (S,S)-Tartaric acid (S,S)-Tartaric acid C4H4O6 150 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]([C@@H](C(=O)[O-])O)C(=O)[O-] FEWJPZIEWOKRBE-LWMBPPNESA-L HMDB29878 15672;18806;446;45873;30927;11077;18807;35399 InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2-/m0/s1 C02107 tartr__D D-TARTRATE cpd19019 MNXM319 L-Cystathionine L-Cystathionine C7H14N2O4S 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+][C@H](C(=O)[O-])CCSC[C@@H](C(=O)[O-])[NH3+] ILRYLPWNYFXEMH-WHFBIAKZSA-N HMDB00099;HMDB03614 1614518 17482;13093;21259;6205;58161 InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 C02291 cyst__L L-CYSTATHIONINE cpd19020 MNXM91795 (S)(+)-Allantoin (S)(+)-Allantoin C4H5N4O3 158 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]c1nc([nH]c1NC(=O)N)[O-] POJWUDADGALRAB-SFOWXEAESA-N 15678;11024;18724;366;39854 InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m0/s1 C02350 S-ALLANTOIN cpd19021 MNXM70 Amino acid(Arg-) Amino acid(Arg-) C6H15N4O2 174 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](CCCNC(=[NH2+])N)[NH3+] ODKSFYDXXFIFQN-BYPYZUCNSA-O HMDB00517;HMDB62762 113530;29468;351977;374064 16467;13077;21235;42927;6185;29016;22616;2643;32681;32682;133495;32683;32695;32696;32697 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1 C00062;C02385 arg__L ARG cpd19022 MNXM7107 p-Benzosemiquinone p-Benzosemiquinone C6H5O2 109 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(cc1)[O] XLHUBROMZOAQMV-UHFFFAOYSA-N 17977;13881;25820;3035 InChI=1S/C6H5O2/c7-5-1-2-6(8)4-3-5/h1-4,7H C02389 BENZOSEMIQUINONE cpd19023 MNXM1787 (-)-Isopiperitenone (-)-Isopiperitenone C10H14O 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CC(=O)[C@H](CC1)C(=C)C SEZLYIWMVRUIKT-SECBINFHSA-N 15408;10777;18486;94 InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3/t9-/m1/s1 C02485 CPD-1090 cpd19024 MNXM1255 (S)-Propane-1,2-diol (S)-Propane-1,2-diol C3H8O2 76 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](O)C DNIAPMSPPWPWGF-VKHMYHEASA-N HMDB06213 29002;18799;440;45065 InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1 C02917 12ppd__S PROPANE-1-2-DIOL cpd19025 MNXM336 D-Galactose 1-phosphate D-Galactose 1-phosphate C6H11O9P 260 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](OP(=O)([O-])[O-])[C@@H]([C@H]([C@H]1O)O)O HXXFSFRBOHSIMQ-FPRJBGLDSA-L HMDB00645;HMDB03359;HMDB62705 30170 17973;10232;12305;12306;22374;42878;37480;20957;4140;59011;58336 InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6-/m1/s1 C00446;C03384 gal1p GALACTOSE-1P cpd19026 MNXM162801 3-Methyl-2-oxopentanoate 3-Methyl-2-oxopentanoate C6H9O3 130 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(=O)[CH](CC)C JVQYSWDUAOAHFM-UHFFFAOYSA-M HMDB00491;HMDB01962;HMDB02254;HMDB03736;HMDB04750 28654;1585;20116;35932 InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1 C03465 cpd19027 MNXM5228 N-Phosphohypotaurocyamine N-Phosphohypotaurocyamine C3H8N3O5PS 231 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]S(=O)CCNC(=[NH2+])NP(=O)([O-])[O-] ZGZSALVJNJADDS-UHFFFAOYSA-L 32989;12678;21444;7332;58652 InChI=1S/C3H10N3O5PS/c4-3(6-12(7,8)9)5-1-2-13(10)11/h1-2H2,(H,10,11)(H5,4,5,6,7,8,9)/p-2 C03624 CPD-12602 cpd19028 MNXM15900 alpha-D-Ribose 5-phosphate alpha-D-Ribose 5-phosphate C5H9O8P 230 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@H]1[C@@H](O)O[C@@H]([C@H]1O)COP(=O)([O-])[O-] KTVPXOYAKDPRHY-AIHAYLRMSA-L 18189;10270;12331;22413 InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5+/m1/s1 C03736 r5p CPD-15318 cpd19029 MNXM145527 Acyl-sn-glycerol 3-phosphate Acyl-sn-glycerol 3-phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 1500580;1500604;1602447;76112 16975;11227;18993;590;17088;13726;22224;2460;57970;74916;76629;77589;78166 C00681;C03849 1ag3p_SC ACYL-SN-GLYCEROL-3P cpd19030 MNXM114097 (R)-2,3-Dihydroxy-3-methylbutanoate (R)-2,3-Dihydroxy-3-methylbutanoate C5H9O4 134 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@H](C(O)(C)C)C(=O)[O-] JTEYKUFKXGDTEU-VKHMYHEASA-M HMDB12141 15684;10966;18645;305;49072 InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1/t3-/m0/s1 C04272 23dhmb CPD-13357 cpd19031 MNXM340 N-Acetyl-alpha-D-glucosamine 1-phosphate N-Acetyl-alpha-D-glucosamine 1-phosphate C8H14NO9P 301 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)O)NC(=O)C FZLJPEPAYPUMMR-FMDGEEDCSA-L 16446;12443;12542;21573;28742;42925;7163;57776 InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-2/t4-,5-,6-,7-,8-/m1/s1 C04501 N-ACETYL-D-GLUCOSAMINE-1-P cpd19032 MNXM607 1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole 1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole C13H15N4O12P 454 ModelSEED -4 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@@H](C(=O)[O-])NC(=O)c1ncn(c1N)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-] NAQGHJTUZRHGAC-ZZZDFHIKSA-J HMDB00797;HMDB06274 111399 18319;11028;18965;572;78110;58443 InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/p-4/t4-,5+,8+,9+,12+/m0/s1 C04823 25aics P-RIBOSYL-4-SUCCCARB-AMINOIMIDAZOLE cpd19033 MNXM729 N-Acetyl-D-galactosaminyl-1,4-beta-N-acetylneuraminyl-2,3-alpha-D-galactosyl-1,4-beta-D-glucosylceramide N-Acetyl-D-galactosaminyl-1,4-beta-N-acetylneuraminyl-2,3-alpha-D-galactosyl-1,4-beta-D-glucosylceramide C50H86N3O26R 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2NC(=O)C)O)O)[C@H]([CH](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-])O)O 51013;12555;12556;21146;7115;71582;71502;58857 C04884;C04924 cpd19034 MNXM123 Homocysteine Homocysteine C4H9NO2S 135 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]([NH3+])CCS FFFHZYDWPBMWHY-UHFFFAOYSA-N HMDB00742;HMDB00165 174369 17230;14408;5751;17588;13122;21329;43117;6245;58065;58199;63072;66952 InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7) C00155;C05330 hcys__L HOMO-CYS cpd19035 MNXM89621 beta-D-Fructose 6-phosphate beta-D-Fructose 6-phosphate C6H11O9P 260 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@@]1(O)O[C@@H]([C@H]([C@@H]1O)O)COP(=O)([O-])[O-] BGWGXPAPYGQALX-ARQDHWQXSA-L HMDB03971 16084;10375;12352;22768;42378;57634 InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6-/m1/s1 C05345 f6p;f6p_B FRUCTOSE-6P cpd19036 MNXM90006 beta-D-Fructose 1,6-bisphosphate beta-D-Fructose 1,6-bisphosphate C6H10O12P2 340 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@]([C@H]1O)(O)COP(=O)([O-])[O-] RNBGYGVWRKECFJ-ARQDHWQXSA-J HMDB01058;HMDB03973;HMDB60444 28013;10374;22767;41014;42553;32966;32968;40595;32967;40591 InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6-/m1/s1 C05378 fdp_B FRUCTOSE-16-DIPHOSPHATE cpd19037 MNXM43669 Benzylformate Benzylformate C8H8O2 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=COCc1ccccc1 UYWQUFXKFGHYNT-UHFFFAOYSA-N HMDB41485 3057 InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2 C05613 CPD-103 cpd19038 MNXM531656 Maltose 6-phosphate Maltose 6-phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C05737 cpd19039 MNXM1029 1-Aminopropan-2-ol 1-Aminopropan-2-ol C3H10NO 75 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[CH](C[NH3+])O HXKKHQJGJAFBHI-GSVOUGTGSA-O HMDB12136 15675;10963;18642;303;19030;610;42677 InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1/t3-/m1/s1 C03194;C05771 appl 1-AMINO-PROPAN-2-OL cpd19040 MNXM1672 Kaempferol Kaempferol C15H9O6 286 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C1=CC(=[O+])c2c(=C1)[oH+]c(c(c2[O-])[O-])c1ccc(cc1)O IYRMWMYZSQPJKC-UHFFFAOYSA-M HMDB05801 28499;24944;43598;6100;58573 InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H/p-1 C05903 CPD1F-90 cpd19041 MNXM97048 D-4-Hydroxy-2-oxoglutarate D-4-Hydroxy-2-oxoglutarate C5H4O6 162 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H](C(=O)[O-])CC(=O)C(=O)[O-] WXSKVKPSMAHCSG-UWTATZPHSA-L HMDB60466 4083;62213 InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/p-2/t2-/m1/s1 C05946 D-4-HYDROXY-2-KETO-GLUTARATE cpd19042 MNXM923 L-erythro-4-Hydroxyglutamate L-erythro-4-Hydroxyglutamate C5H8NO5 163 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](C[C@@H](C(=O)[O-])[NH3+])O HBDWQSHEVMSFGY-STHAYSLISA-M HMDB62752 21285;6331 InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2-,3+/m0/s1 C05947 e4hglu L-ERYTHRO-4-HYDROXY-GLUTAMATE cpd19043 MNXM723172 (S)-3-Hydroxyisobutyrate (S)-3-Hydroxyisobutyrate C4H7O3 104 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](CO)C DBXBTMSZEOQQDU-VKHMYHEASA-M InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1 cpd19044 MNXM933 (S)-Methylmalonate semialdehyde (S)-Methylmalonate semialdehyde C4H5O3 102 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C[C@@H](C(=O)[O-])C VOKUMXABRRXHAR-VKHMYHEASA-M HMDB02217 27821;18789;427;62413 InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/p-1/t3-/m0/s1 C06002 mmtsa CH3-MALONATE-S-ALD cpd19045 MNXM114220 (S)-2-Aceto-2-hydroxybutanoate (S)-2-Aceto-2-hydroxybutanoate C6H9O4 146 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCC(C(=O)C)(C(=O)[O-])O VUQLHQFKACOHNZ-LURJTMIESA-M HMDB06900;HMDB06854 27681;18730;373;49256 InChI=1S/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m0/s1 C06006 2ahbut 2-ACETO-2-HYDROXY-BUTYRATE cpd19046 MNXM1202 (R)-2,3-Dihydroxy-3-methylpentanoate (R)-2,3-Dihydroxy-3-methylpentanoate C6H11O4 148 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC[C@]([C@H](C(=O)[O-])O)(O)C PDGXJDXVGMHUIR-UJURSFKZSA-M HMDB12140 27512;18646;306;49258 InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/p-1/t4-,6+/m0/s1 C06007 23dhmp 1-KETO-2-METHYLVALERATE cpd19047 MNXM114079 (S)-2-Acetolactate (S)-2-Acetolactate C5H7O4 132 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@](C(=O)C)(O)C NMDWGEGFJUBKLB-YFKPBYRVSA-M HMDB06855 18409;11033;18731;374;58476 InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1/t5-/m0/s1 C06010 alac__S 2-ACETO-LACTATE cpd19048 MNXM956 Limonene Limonene C10H16 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CC[CH](CC1)C(=C)C XMGQYMWWDOXHJM-JTQLQIEISA-N HMDB03375;HMDB04321;HMDB32473 15382;10748;10749;18433;27;15383;10765;10766;10778;18468;97;15384;14506;18466;6463 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1 C00521;C06078;C06099 limnen CPD-4886;CPD-8785;Limonenes cpd19049 MNXM527773 L-Inositol L-Inositol null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd19050 MNXM5361 (-)-Comphene (-)-Comphene C10H16 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C1[C@H]2CC[C@@H](C1(C)C)C2 CRPUJAZIXJMDBK-BDAKNGLRSA-N 89 InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1 C06305 CPD-4921 cpd19051 MNXM6406 [Protein]-L-serine [Protein]-L-serine C4H6N2O3R2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](C(=O)N*)NC(=O)* 8572 C02189;C06395 Protein-L-serines cpd19052 MNXM44191 Betamethasone Betamethasone C22H29FO5 392 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F UREBDLICKHMUKA-DVTGEIKXSA-N HMDB14586 3077 InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 C06848 cpd19053 MNXM44939 Busulfan Busulfan C6H14O6S2 246 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CS(=O)(=O)OCCCCOS(=O)(=O)C COVZYZSDYWQREU-UHFFFAOYSA-N HMDB15143 28901;18936;3225 InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3 C06862 cpd19054 MNXM45688 Carmustine Carmustine C5H9Cl2N3O2 213 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCCNC(=O)N(CCCl)N=O DLGOEMSEDOSKAD-UHFFFAOYSA-N HMDB14407 3423 InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11) C06873 cpd19055 MNXM114119 D-2,3-Diketo 4-deoxy-epi-inositol D-2,3-Diketo 4-deoxy-epi-inositol C6H8O5 160 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1C(=O)[C@H](O)C[CH](C1=O)O SHFQRUVRUBHHRE-CJPQEGFPSA-N 28446;20887;4077;58691 InChI=1S/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4,6-7,9,11H,1H2/t2-,4+,6-/m1/s1 C04287;C06891 dkdi CPD-1133 cpd19056 MNXM46321 Chlorambucil Chlorambucil C14H18Cl2NO2 303 ModelSEED -1 1 0 null 0 10000000 10000000 null null null ClCCN(c1ccc(cc1)CCCC(=O)[O-])CCCl JCKYGMPEJWAADB-UHFFFAOYSA-M HMDB14436 28830;25817;3601;48770 InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)/p-1 C06900 cpd19057 MNXM3569 Cyclophosphamide Cyclophosphamide C7H17Cl2N2O3P 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCCN(P1(=O)NCCCO1)CCCl.O PWOQRKCAHTVFLB-UHFFFAOYSA-N 211977 4026 InChI=1S/C7H15Cl2N2O2P.H2O/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14;/h1-7H2,(H,10,12);1H2 C06933 cpd19058 MNXM48674 Dacarbazine Dacarbazine C6H9N6O 182 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CN(/N=N/c1nc[nH]c1C(=O)N)C NSMKJXYHSAZSJE-UHFFFAOYSA-M HMDB14989 4305 InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H3,7,8,9,11,13)/p-1 C06936 cpd19059 MNXM48740 Danazol Danazol C22H27NO2 337 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=Cc3c(C[C@]12C)cno3 POZRVZJJTULAOH-LHZXLZLDSA-N HMDB02835 4315;505364;554019 InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1 C06938 cpd19060 MNXM16704 Cimetidine Cimetidine C10H16N6S 252 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#C/N=C(/NCCSCc1[nH]cnc1C)\NC AQIXAKUUQRKLND-UHFFFAOYSA-N HMDB14644 3699 InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) C06952 cpd19061 MNXM725003 Diphenhydramine Diphenhydramine C17H22NO 255 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[NH+](CCO[CH](c1ccccc1)c1ccccc1)C ZZVUWRFHKOJYTH-UHFFFAOYSA-O HMDB01927;HMDB04997 39792;4636 InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3/p+1 C06960 CPD-10890 cpd19062 MNXM52602 Estazolam Estazolam C16H11ClN4 294 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc2c(c1)C(=NCc1n2cnn1)c1ccccc1 CDCHDCWJMGXXRH-UHFFFAOYSA-N HMDB15346 4858;149847 InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2 C06981 cpd19063 MNXM52866 Etodolac Etodolac C17H20NO3 287 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCC1(OCCc2c1[nH]c1c2cccc1CC)CC(=O)[O-] NNYBQONXHNTVIJ-UHFFFAOYSA-M HMDB14887 4909;126431 InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/p-1 C06991 cpd19064 MNXM53569 Fluocinonide Fluocinonide C26H32F2O7 494 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1C[C@@H](C1=CC(=O)C=C[C@]21C)F)F)(C)C WJOHZNCJWYWUJD-IUGZLZTKSA-N HMDB15181 5109 InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1 C07007 cpd19065 MNXM11609 Furosemide Furosemide C12H10ClN2O5S 330 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1cc(c(cc1NCc1ccco1)Cl)S(=O)(=O)N ZZUFCTLCJUWOSV-UHFFFAOYSA-M HMDB01933 47426;47425;5198 InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)/p-1 C07017 cpd19066 MNXM18033 Gemfibrozil Gemfibrozil C15H21O3 250 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Cc1ccc(c(c1)OCCCC(C(=O)[O-])(C)C)C HEMJJKBWTPKOJG-UHFFFAOYSA-M HMDB15371 5296 InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)/p-1 C07020 cpd19067 MNXM56770 Hydrochlorothiazide Hydrochlorothiazide C7H8ClN3O4S2 297 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N JZUFKLXOESDKRF-UHFFFAOYSA-N HMDB01928 5778 InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) C07041 cpd19068 MNXM60311 Lomustine Lomustine C9H16ClN3O2 233 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCCN(C(=O)NC1CCCCC1)N=O GQYIWUVLTXOXAJ-UHFFFAOYSA-N HMDB15337 6520 InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14) C07079 cpd19069 MNXM497 Phenylacetic acid Phenylacetic acid C8H7O2 136 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)Cc1ccccc1 WLJVXDMOQOGPHL-UHFFFAOYSA-M HMDB00209;HMDB01326;HMDB40733 177153 18401;14779;25975;30745;25977;44686;8085;8082 InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1 C00548;C07086;C15583 pac PHENYLACETATE;Phenyl-Acetates cpd19070 MNXM61371 Melphalan Melphalan C13H18Cl2N2O2 304 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCCN(c1ccc(cc1)C[C@@H](C(=O)[O-])[NH3+])CCCl SGDBTWWWUNNDEQ-LBPRGKRZSA-N HMDB15176 28876;25815;6742 InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1 C07122 cpd19071 MNXM83554 Temazepam Temazepam C16H13ClN2O2 300 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc2c(c1)C(=N[CH](C(=O)N2C)O)c1ccccc1 SEQDDYPDSLOBDC-UHFFFAOYSA-N HMDB14376 9435 InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3 C07125 cpd19072 MNXM725753 Thiabendazole Thiabendazole C10H7N3S 201 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1scc(n1)c1nc2c([nH]1)cccc2 WJCNZQLZVWNLKY-UHFFFAOYSA-N HMDB14868;HMDB29712 45979;45977;9526 InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) C07131 THIABENDAZOLE cpd19073 MNXM3302 Thiamazole Thiamazole C4H6N2S 114 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cn1cc[nH]c1=S PMRYVIKBURPHAH-UHFFFAOYSA-N HMDB14901 217315 50673;44168;6828 InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7) C07190 CPD-11282 cpd19074 MNXM61985 Metronidazole Metronidazole C6H9N3O3 171 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCCn1c(C)ncc1N(=O)=O VAOCPAMSLUNLGC-UHFFFAOYSA-N HMDB15052 64682;6909;39845;63636 InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 C07203 cpd19075 MNXM64738 Nitrofurantoin Nitrofurantoin C8H6N4O5 238 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1NC(=O)N(C1)/N=C/c1ccc(o1)N(=O)=O NXFQHRVNIOXGAQ-YCRREMRBSA-N HMDB14836 71415;7591;95222 InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+ C07268 cpd19076 MNXM160498 Procarbazine hydrochloride Procarbazine hydrochloride C12H20ClN3O 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNNCc1ccc(cc1)C(=O)NC(C)C.Cl DERJYEZSLHIUKF-UHFFFAOYSA-N 71428;8433 InChI=1S/C12H19N3O.ClH/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3;/h4-7,9,13-14H,8H2,1-3H3,(H,15,16);1H C07376 cpd19077 MNXM160675 Pyrantel pamoate Pyrantel pamoate C34H30N2O6S 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)[O-].CN1CCC[NH+]=C1/C=C/c1cccs1 AQXXZDYPVDOQEE-MXDQRGINSA-N 8655 InChI=1S/C23H16O6.C11H14N2S/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2,4-6,9H,3,7-8H2,1H3/b;6-5+ C07389 cpd19078 MNXM159611 Phenelzine sulfate Phenelzine sulfate C8H14N2O4S 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)[O-].NNCCc1ccccc1 RXBKMJIPNDOHFR-UHFFFAOYSA-N 8061 InChI=1S/C8H12N2.H2O4S/c9-10-7-6-8-4-2-1-3-5-8;1-5(2,3)4/h1-5,10H,6-7,9H2;(H2,1,2,3,4) C07431 cpd19079 MNXM159624 Phenoxybenzamine hydrochloride Phenoxybenzamine hydrochloride C18H23Cl2NO 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCC[NH+]([CH](COc1ccccc1)C)Cc1ccccc1.Cl VBCPVIWPDJVHAN-UHFFFAOYSA-N 8078 InChI=1S/C18H22ClNO.ClH/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17;/h2-11,16H,12-15H2,1H3;1H C07436 cpd19080 MNXM161206 Sodium salicylate Sodium salicylate C7H5NaO3 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1ccccc1O.[Na] ABBQHOQBGMUPJH-UHFFFAOYSA-M HMDB15470 9180 InChI=1S/C7H6O3.Na/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,8H,(H,9,10);/q;+1/p-1 C07587 cpd19081 MNXM82386 Sodium stibogluconate Sodium stibogluconate C12H38Na3O26Sb2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]1O[Sb](=O)(O[C@H]([C@H]1O)C(=O)[O-])O[Sb]1(=O)O[C@H]([C@@H](CO)O)[C@@H]([C@@H](O1)C(=O)[O-])O)O.O.O.O.O.O.O.O.O.O.[Na].[Na].[Na] YQDGWZZYGYKDLR-UZVLBLASSA-K HMDB15617 28148;26716;9181 InChI=1S/2C6H9O7.3Na.10H2O.2O.2Sb/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;;;;;;;;;;;;;/h2*2-5,7-8H,1H2,(H,12,13);;;;10*1H2;;;;/q2*-3;3*+1;;;;;;;;;;;;-1;+3;+4/p-3/t2*2-,3-,4+,5-;;;;;;;;;;;;;;;;;/m11................./s1 C07638 cpd19082 MNXM162627 3,3',5'-Triiodo-L-thyronine 3,3',5'-Triiodo-L-thyronine C15H12I3NO4 651 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](Cc1ccc(c(c1)I)Oc1cc(I)c(c(c1)I)O)[NH3+] HZCBWYNLGPIQRK-LBPRGKRZSA-N 11684;57261 InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1 C07639 CPD-10813 cpd19083 MNXM152562 Benazepril hydrochloride Benazepril hydrochloride C24H29ClN2O5 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOC(=O)[C@@H](N[C@H]1CCc2c(N(C1=O)CC(=O)[O-])cccc2)CCc1ccccc1.Cl VPSRQEHTHIMDQM-FKLPMGAJSA-N 3012 InChI=1S/C24H28N2O5.ClH/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28;/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28);1H/t19-,20-;/m0./s1 C07701 cpd19084 MNXM153422 Chlorpheniramine maleate Chlorpheniramine maleate C20H23ClN2O4 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH+](CC[CH](c1ccccn1)c1ccc(cc1)Cl)C.[O-]C(=O)/C=C\C(=O)[O-] DBAKFASWICGISY-BTJKTKAUSA-N 3645 InChI=1S/C16H19ClN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1- C07780 cpd19085 MNXM155203 Dexchlorpheniramine maleate Dexchlorpheniramine maleate C20H23ClN2O4 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH+](CC[C@H](c1ccccn1)c1ccc(cc1)Cl)C.[O-]C(=O)/C=C\C(=O)[O-] DBAKFASWICGISY-DASCVMRKSA-N 4465 InChI=1S/C16H19ClN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-;/m0./s1 C07783 cpd19086 MNXM155468 Diphenhydramine hydrochloride Diphenhydramine hydrochloride C17H22ClNO 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH+](CCO[CH](c1ccccc1)c1ccccc1)C.[Cl-] PCHPORCSPXIHLZ-UHFFFAOYSA-N 4637 InChI=1S/C17H21NO.ClH/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3-12,17H,13-14H2,1-2H3;1H C07784 cpd19087 MNXM156988 Ketamine hydrochloride Ketamine hydrochloride C13H17Cl2NO 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH2+]C1(CCCCC1=O)c1ccccc1Cl.Cl VCMGMSHEPQENPE-UHFFFAOYSA-N 650657;138629;6122 InChI=1S/C13H16ClNO.ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;/h2-3,6-7,15H,4-5,8-9H2,1H3;1H C07843 cpd19088 MNXM129947 Procaine hydrochloride Procaine hydrochloride C13H21ClN2O2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[NH+](CCOC(=O)c1ccc(cc1)N)CC.Cl HCBIBCJNVBAKAB-UHFFFAOYSA-N 8431 InChI=1S/C13H20N2O2.ClH/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10,14H2,1-2H3;1H C07894 cpd19089 MNXM157168 Levamisole hydrochloride Levamisole hydrochloride C11H13ClN2S 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C1CN2C(=N[C@H](C2)c2ccccc2)S1.[Cl-] LAZPBGZRMVRFKY-HNCPQSOCSA-N 6433 InChI=1S/C11H12N2S.ClH/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10;/h1-5,10H,6-8H2;1H/t10-;/m1./s1 C07906 cpd19090 MNXM153403 Chlorhexidine gluconate Chlorhexidine gluconate C34H54Cl2N10O14 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(cc1)NC(=[NH2+])NC(=[NH2+])NCCCCCCN/C(=[NH+]/C(=[NH2+])Nc1ccc(cc1)Cl)/N.OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O.OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O YZIYKJHYYHPJIB-UUPCJSQJSA-N 28312;23112;3615 InChI=1S/C22H30Cl2N10.2C6H12O7/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*7-1-2(8)3(9)4(10)5(11)6(12)13/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*2-5,7-11H,1H2,(H,12,13)/t;2*2-,3-,4+,5-/m.11/s1 C08038 cpd19091 MNXM120355 Cefazolin sodium Cefazolin sodium C13H16N9NaO4S3 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])CSc1nnc(s1)C)Cn1cnnn1.[Na] FLKYBGKDCCEQQM-WYUVZMMLSA-M 3483 InChI=1S/C14H14N8O4S3.Na/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21;/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26);/q;+1/p-1/t9-,12-;/m1./s1 C08098 cpd19092 MNXM153082 Calcium gluconate Calcium gluconate C12H22CaO14 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O.OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O.[Ca] NEEHYRZPVYRGPP-IYEMJOQQSA-L 3309 InChI=1S/2C6H12O7.Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1 C08133 cpd19093 MNXM154860 Clomiphene citrate Clomiphene citrate C32H36ClNO8 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC(C(=O)[O-])(CC(=O)[O-])O.CC[NH+](CCOc1ccc(cc1)/C(=C(/c1ccccc1)\Cl)/c1ccccc1)CC PYTMYKVIJXPNBD-BTKVJIOYSA-N 3753 InChI=1S/C26H28ClNO.C6H8O7/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25+; C08161 cpd19094 MNXM155201 Dexamethasone sodium phosphate Dexamethasone sodium phosphate C22H28FNa2O8P 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1C[C@H]([C@]2(O)C(=O)COP(=O)([O-])[O-])C)C)C.[Na].[Na] PLCQGRYPOISRTQ-FCJDYXGNSA-L 4462 InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15+,16+,17+,19+,20+,21+,22+;;/m1../s1 C08175 cpd19095 MNXM158701 Neostigmine methylsulfate Neostigmine methylsulfate C13H22N2O6S 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(N(C)C)Oc1cccc(c1)[N+](C)(C)C.COS(=O)(=O)[O-] OSZNNLWOYWAHSS-UHFFFAOYSA-M 7516 InChI=1S/C12H19N2O2.CH4O4S/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;1-5-6(2,3)4/h6-9H,1-5H3;1H3,(H,2,3,4)/q+1;/p-1 C08200 cpd19096 MNXM152789 Bethanechol chloride Bethanechol chloride C7H17ClN2O2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH](C[N+](C)(C)C)OC(=O)N.Cl XXRMYXBSBOVVBH-UHFFFAOYSA-N 3085 InChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H C08202 cpd19097 MNXM723480 Tetrahydrofolyl-[Glu](2) Tetrahydrofolyl-[Glu](2) C24H27N8O9 574 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O=C(N[C@H](C(=O)[O-])CCC(=O)[O-])CC[C@@H](C(=O)[O-])NC(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1)c(=O)[nH]c(n2)N ZAOGJXDWOQXFBW-FGRDXJNISA-K HMDB06825 27650;26909;9483 InChI=1S/C24H30N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26,28H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)/p-3/t13?,14-,15-/m0/s1 C09332 thfglu CPD-17108 cpd19098 MNXM496890 C09804 C09804 C10H16O2 168 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C cpd19099 MNXM4157 alpha-Pinene alpha-Pinene C10H16 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CC[CH]2C[CH]1C2(C)C GRWFGVWFFZKLTI-RKDXNWHRSA-N HMDB06525;HMDB35658 28261;18437;46034;52;28660;127;18475;36740;10326;22467 InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1 C06306;C06308;C09880 CPD-4892;CPD-8754 cpd19100 MNXM3394 beta-Pinene beta-Pinene C10H16 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C1CC[CH]2C[CH]1C2(C)C WTARULDDTDQWMU-IUCAKERBSA-N HMDB36559;HMDB36560 28359;130;18476;50025;10438;22853 InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1 C06307;C09882 CPD-3221;CPD-4891 cpd19101 MNXM496891 C10528 C10528 C12H13NO9P 349 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O=C([C@@H](COP(=O)([O-])[O-])O)[CH](CNc1ccccc1C(=O)[O-])O cpd19102 MNXM496892 C10906 C10906 C6H12O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H](C(=O)CO)O)O)O cpd19103 MNXM30240 (-)-Abscisic acid (-)-Abscisic acid C15H19O4 264 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C=C(\C=C\[C@]1(O)C(=CC(=O)CC1(C)C)C)/C JLIDBLDQVAYHNE-QHFMCZIYSA-M 28937;18679;18769;72 InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7-/t15-/m0/s1 C11060 cpd19104 MNXM723487 Fipronil Fipronil C12H4Cl2F6N4OS 436 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F ZOCSXAVNDGMNBV-UHFFFAOYSA-N 83394 InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 C11099 cpd19105 MNXM31779 (-)-Anabasine (-)-Anabasine C10H15N2 162 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C1CC[NH2+][C@@H](C1)c1cccnc1 MTXSIJUGVMTTMU-JTQLQIEISA-O 74 InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/p+1/t10-/m0/s1 C11357 cpd19106 MNXM13448 (-)-Hygrine (-)-Hygrine C8H16NO 141 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC(=O)C[C@@H]1CCC[NH+]1C ADKXZIOQKHHDNQ-QMMMGPOBSA-O 92 InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/p+1/t8-/m0/s1 C11359 cpd19107 MNXM1126 (+)-(S)-Carvone (+)-(S)-Carvone C10H14O 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=C)[C@H]1CC=C(C(=O)C1)C ULDHMXUKGWMISQ-VIFPVBQESA-N HMDB04487 15399;10759;5 InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1 C11383 CPD-10037 cpd19108 MNXM4204 (-)-Linalool (-)-Linalool C10H18O 154 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C[C@@](CCC=C(C)C)(O)C CDOSHBSSFJOMGT-JTQLQIEISA-N 28 InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m0/s1 C11388 CPD-8996 cpd19109 MNXM91126 C11476 C11476 C5H10O5 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]([C@@H]([C@H](C=O)O)O)O PYMYPHUHKUWMLA-VAYJURFESA-N 6182 InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m0/s1 C11476 arab__L CPD-15699;L-ARABINOSE cpd19110 MNXM47806 Cromakalim Cromakalim C16H18N2O3 286 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#Cc1ccc2c(c1)[CH](N1CCCC1=O)[CH](C(O2)(C)C)O TVZCRIROJQEVOT-UHFFFAOYSA-N 3921;6436 InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3 C11697;C11819 cpd19111 MNXM627 Copalyl diphosphate Copalyl diphosphate C20H34O7P2 450 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C/C(=C\COP(=O)(OP(=O)(O)[O-])[O-])/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C JCAIWDXKLCEQEO-ATPOGHATSA-K 23375;30939;10760;29558;58635 InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,20+/m0/s1 C11901 CPD-4750 cpd19112 MNXM153100 Calcium pantothenate Calcium pantothenate C18H32CaN2O10 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC([C@H](C(=O)NCCC(=O)[O-])O)(C)C.OCC([C@H](C(=O)NCCC(=O)[O-])O)(C)C.[Ca] FAPWYRCQGJNNSJ-UBKPKTQASA-L 31345 InChI=1S/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2/p-2/t2*7-;/m00./s1 C12276 CPD0-2443 cpd19113 MNXM725409 Saccharin Saccharin C7H4NO3S 183 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1[N-]S(=O)(=O)c2c1cccc2 CVHZOJJKTDOEJC-UHFFFAOYSA-M HMDB29723 32111;49717 InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)/p-1 C12283 CPD-5581 cpd19114 MNXM12739 Premithramycin A3 Premithramycin A3 C41H51O18 832 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CO[C@@H]1C(=O)C(=C([C@@]2([C@H]1Cc1cc3cc(O)c(c(c3c(c1C2=O)O)O)C)O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@@H]3O[C@H](C)[C@H]([C@@](C3)(C)O)O)[C@H]([C@H](O2)C)O)[C@@H]([C@H](O1)C)O)[O-])C(=O)C CPBYUTXQMSKGLY-JUEXJKKASA-M 32048 InChI=1S/C41H52O18/c1-14-22(43)10-20-8-19-9-21-36(53-7)35(48)28(15(2)42)38(50)41(21,39(51)30(19)34(47)29(20)31(14)44)59-26-12-24(33(46)17(4)55-26)57-25-11-23(32(45)16(3)54-25)58-27-13-40(6,52)37(49)18(5)56-27/h8,10,16-18,21,23-27,32-33,36-37,43-49,52H,9,11-13H2,1-7H3/p-1/t16-,17-,18-,21+,23-,24-,25+,26+,27+,32+,33-,36+,37-,40+,41-/m1/s1 C12387 CPD-14349 cpd19115 MNXM531641 Magnesium sulfate Magnesium sulfate H14MgO11S 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)[O-].O.O.O.O.O.O.O.[Mg] InChI=1S/Mg.H2O4S.H14O7/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;; cpd19116 MNXM87532 Tranexamic acid Tranexamic acid C8H15NO2 157 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]C[C@@H]1CC[C@H](CC1)C(=O)[O-] GYDJEQRTZSCIOI-LJGSYFOKSA-N HMDB14447 48669;32252;40715;48421 InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7- C12535 cpd19117 MNXM3922 Benzyl benzoate Benzyl benzoate C14H12O2 212 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(c1ccccc1)OCc1ccccc1 SESFRYSPDFLNCH-UHFFFAOYSA-N HMDB14814 41237;31267;41230 InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 C12537 CPD-6443 cpd19118 MNXM152223 Ammonium chloride Ammonium chloride H4ClN 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH4+].Cl NLXLAEXVIDQMFP-UHFFFAOYSA-N 31206 InChI=1S/ClH.H3N/h1H;1H3 C12538 NH4CL cpd19119 MNXM43518 Benzethonium chloride Benzethonium chloride C27H42ClNO2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(CC(c1ccc(cc1)OCCOCC[N+](Cc1ccccc1)(C)C)(C)C)(C)C.Cl UREZNYTWGJKWBI-UHFFFAOYSA-M 31264 InChI=1S/C27H42NO2.ClH/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;/h8-16H,17-22H2,1-7H3;1H/q+1;/p-1 C12539 cpd19120 MNXM89375 Zinc oxide Zinc oxide OZn 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O.[Zn+2] XLOMVQKBTHCTTD-UHFFFAOYSA-N 36560;30186;32311 InChI=1S/O.Zn C12570 cpd19121 MNXM88018 Trilostane Trilostane C20H26NO3 329 ModelSEED -1 1 0 null 0 10000000 10000000 null null null N#C[CH]1C[C@]2(C)[C@H]3CC[C@]4([C@H]([C@@H]3CC[C@]32[C@@H](C1=O)O3)CC[C@@H]4O)C KVJXBPDAXMEYOA-CXANFOAXSA-M HMDB15240 32260 InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3/p-1/t12-,13-,14-,15-,17+,18-,19+,20+/m0/s1 C12580 CPD-13682 cpd19122 MNXM50660 Difluprednate Difluprednate C27H34F2O7 508 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F)C(=O)COC(=O)C WYQPLTPSGFELIB-JTQPXKBDSA-N HMDB15676;HMDB61149 31485 InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1 C12695 cpd19123 MNXM46380 Chlormadinone acetate Chlormadinone acetate C23H29ClO4 404 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)Cl)C QMBJSIBWORFWQT-DFXBJWIESA-N 31394 InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1 C12729 cpd19124 MNXM155445 Dinoprost tromethamine Dinoprost tromethamine C24H45NO8 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC(CO)(CO)[NH3+].CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=C\CCCC(=O)[O-])O)O IYGXEHDCSOYNKY-RZHHZEQLSA-N HMDB15291 31502 InChI=1S/C20H34O5.C4H11NO3/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25;5-4(1-6,2-7)3-8/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25);6-8H,1-3,5H2/b7-4-,13-12+;/t15-,16+,17+,18-,19+;/m0./s1 C12786 cpd19125 MNXM78045 Prifinium bromide Prifinium bromide C22H28BrN 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[N+]1(CC)CC/C(=C(/c2ccccc2)\c2ccccc2)/[CH]1C.Br UCGJZJXOPSNTGZ-UHFFFAOYSA-M 32052 InChI=1S/C22H28N.BrH/c1-4-23(5-2)17-16-21(18(23)3)22(19-12-8-6-9-13-19)20-14-10-7-11-15-20;/h6-15,18H,4-5,16-17H2,1-3H3;1H/q+1;/p-1 C12814 cpd19126 MNXM78275 Proscillaridin Proscillaridin C30H42O8 530 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1[C@H](O[C@H]2CC[C@]3(C(=C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)C)O[C@H]([C@@H]([C@H]1O)O)C MYEJFUXQJGHEQK-ALRJYLEOSA-N 32065 InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1 C12816 cpd19127 MNXM160260 Piperazine phosphate Piperazine phosphate C4H15N2O5P 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C1CNCC[NH2+]1.[O-]P(=O)(O)[O-].O PMGABIJVFLPSLS-UHFFFAOYSA-N 32006 InChI=1S/C4H10N2.H3O4P.H2O/c1-2-6-4-3-5-1;1-5(2,3)4;/h5-6H,1-4H2;(H3,1,2,3,4);1H2 C12839 cpd19128 MNXM87286 Tiopronin Tiopronin C5H8NO3S 163 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CNC(=O)[CH](S)C YTGJWQPHMWSCST-UHFFFAOYSA-M 32229 InChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)/p-1 C12876 cpd19129 MNXM153084 Calcium glycerophosphate Calcium glycerophosphate C3H7CaO6P 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC(OP(=O)([O-])[O-])CO.[Ca] UHHRFSOMMCWGSO-UHFFFAOYSA-L 31336 InChI=1S/C3H9O6P.Ca/c4-1-3(2-5)9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+2/p-2 C12935 cpd19130 MNXM49237 Dexamethazone metasulfobenzoate sodium Dexamethazone metasulfobenzoate sodium C29H32FNaO9S 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1C[C@H]([C@]2(O)C(=O)COC(=O)c1cccc(c1)S(=O)(=O)[O-])C)C)C.[Na+] RPBJOYICBFNIMN-RDWMNNCQSA-M 32132 InChI=1S/C29H33FO9S.Na/c1-16-11-22-21-8-7-18-13-19(31)9-10-26(18,2)28(21,30)23(32)14-27(22,3)29(16,35)24(33)15-39-25(34)17-5-4-6-20(12-17)40(36,37)38;/h4-6,9-10,12-13,16,21-23,32,35H,7-8,11,14-15H2,1-3H3,(H,36,37,38);/q;+1/p-1/t16-,21+,22+,23+,26+,27+,28+,29+;/m1./s1 C12961 cpd19131 MNXM44802 Bronopol Bronopol C3H6BrNO4 200 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC(N(=O)=O)(CO)Br LVDKZNITIUWNER-UHFFFAOYSA-N 31306 InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2 C13034 cpd19132 MNXM41596 alpha-Tocopherol acetate alpha-Tocopherol acetate C31H52O3 472 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCC[C@@H](CCCC(C)C)C ZAKOWWREFLAJOT-CEFNRUSXSA-N HMDB34227 32321 InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1 C13202 cpd19133 MNXM61563 Sulpyrine Sulpyrine C13H18N3NaO5S 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)[O-].O.[Na+] UNZIDPIPYUMVPA-UHFFFAOYSA-M 32169 InChI=1S/C13H17N3O4S.Na.H2O/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;;/h4-8H,9H2,1-3H3,(H,18,19,20);;1H2/q;+1;/p-1 C13229 cpd19134 MNXM42282 Antipyrine Antipyrine C11H12N2O 188 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1cc(n(n1c1ccccc1)C)C VEQOALNAAJBPNY-UHFFFAOYSA-N HMDB15503 31225 InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 C13244 cpd19135 MNXM681458 Sodium citrate Sodium citrate C6H9Na3O9 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.O.O.[Na].[Na].[Na] InChI=1S/C6H8O7.Na3.H4O2/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;2*1H2/q;3*+1;; cpd19136 MNXM5278 Plaunotol Plaunotol C20H34O2 306 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\CO)\C SUWYPNNPLSRNPS-UNTSEYQFSA-N 32023 InChI=1S/C20H34O2/c1-17(2)8-5-9-18(3)10-6-12-20(16-22)13-7-11-19(4)14-15-21/h8,10,13-14,21-22H,5-7,9,11-12,15-16H2,1-4H3/b18-10+,19-14+,20-13- C13273 CPD-11423 cpd19137 MNXM152969 Buserelin acetate Buserelin acetate C62H90N16O15 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C.CCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)CO)COC(C)(C)C)CC(C)C)CCCNC(=[NH2+])N PYMDEDHDQYLBRT-DRIHCAFSSA-N 31324 InChI=1S/C60H86N16O13.C2H4O2/c1-7-64-57(87)48-15-11-23-76(48)58(88)41(14-10-22-65-59(61)62)69-51(81)42(24-33(2)3)70-56(86)47(31-89-60(4,5)6)75-52(82)43(25-34-16-18-37(78)19-17-34)71-55(85)46(30-77)74-53(83)44(26-35-28-66-39-13-9-8-12-38(35)39)72-54(84)45(27-36-29-63-32-67-36)73-50(80)40-20-21-49(79)68-40;1-2(3)4/h8-9,12-13,16-19,28-29,32-33,40-48,66,77-78H,7,10-11,14-15,20-27,30-31H2,1-6H3,(H,63,67)(H,64,87)(H,68,79)(H,69,81)(H,70,86)(H,71,85)(H,72,84)(H,73,80)(H,74,83)(H,75,82)(H4,61,62,65);1H3,(H,3,4)/t40-,41-,42-,43-,44-,45-,46-,47+,48-;/m0./s1 C13301 cpd19138 MNXM160293 Pitavastatin Pitavastatin C25H23FNO4 421 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@H](C[C@@H](/C=C/c1c(nc2c(c1c1ccc(cc1)F)cccc2)C1CC1)O)CC(=O)[O-] VGYFMXBACGZSIL-MCBHFWOFSA-M HMDB41991 32020;71260 InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/p-1/b12-11+/t18-,19-/m1/s1 C13334 cpd19139 MNXM511870 Ethyl icosapentate Ethyl icosapentate C22H34O2 330 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OCC SSQPWTVBQMWLSZ-XAJGXLQPSA-N InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5+,9-8-,12-11-,15-14-,18-17- cpd19140 MNXM57595 Iodoform Iodoform CHI3 394 ModelSEED 0 1 0 null 0 10000000 10000000 null null null IC(I)I OKJPEAGHQZHRQV-UHFFFAOYSA-N 37758;29364;31706 InChI=1S/CHI3/c2-1(3)4/h1H C13383 cpd19141 MNXM87324 Titanium dioxide Titanium dioxide O2Ti 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null GWEVSGVZZGPLCZ-UHFFFAOYSA-N 32234 InChI=1S/2O.Ti C13409 cpd19142 MNXM87633 Transfluthrin Transfluthrin C15H12Cl2F4O2 370 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C([C@@H]1[C@H](C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F DDVNRFNDOPPVQJ-HQJQHLMTSA-N 32253 InChI=1S/C15H12Cl2F4O2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21/h3-4,7,11H,5H2,1-2H3/t7-,11+/m1/s1 C13410 cpd19143 MNXM52620 Estradiol benzoate Estradiol benzoate C25H28O3 376 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(c1ccccc1)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C UYIFTLBWAOGQBI-BZDYCCQFSA-N 77006 InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1 C13444 cpd19144 MNXM725459 Tannic acid Tannic acid C76H52O46 1700 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)O[CH]1[CH](COC(=O)c2cc(O)c(c(c2)OC(=O)c2cc(O)c(c(c2)O)O)O)O[CH]([CH]([CH]1OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O LRBQNJMCXXYXIU-YIILYMKVSA-M 75211;81066 InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/p-1/t52-,63-,64+,65-,76?/m1/s1 C13452;C17409 CPD-17778 cpd19145 MNXM61964 Metofluthrin Metofluthrin C18H20F4O3 360 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COCc1c(F)c(F)c(c(c1F)F)COC(=O)[CH]1[CH](C1(C)C)/C=C/C KVIZNNVXXNFLMU-AATRIKPKSA-N 79396 InChI=1S/C18H20F4O3/c1-5-6-11-12(18(11,2)3)17(23)25-8-10-15(21)13(19)9(7-24-4)14(20)16(10)22/h5-6,11-12H,7-8H2,1-4H3/b6-5+ C13487 cpd19146 MNXM158150 Mosapride citrate hydrate Mosapride citrate hydrate C27H37ClFN3O12 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC(C(=O)[O-])(CC(=O)[O-])O.CCOc1cc(N)c(cc1C(=O)NC[CH]1OCCN(C1)Cc1ccc(cc1)F)Cl.O.O KVKIQHMTGSGTFO-UHFFFAOYSA-N 31867 InChI=1S/C21H25ClFN3O3.C6H8O7.2H2O/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14;7-3(8)1-6(13,5(11)12)2-4(9)10;;/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H2 C13494 cpd19147 MNXM160432 Potassium nitrate Potassium nitrate KNO3 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]N(=O)=O.[K] FGIUAXJPYTZDNR-UHFFFAOYSA-N 63043 InChI=1S/K.NO3/c;2-1(3)4/q+1;-1 C13557 cpd19148 MNXM161119 Sodium chloride Sodium chloride ClNa 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [Na+].Cl FAPWRFPIFSIZLT-UHFFFAOYSA-M 26710 InChI=1S/ClH.Na/h1H;/q;+1/p-1 C13563 CPD0-2422;NACL cpd19149 MNXM723609 Arsenous oxide Arsenous oxide As2O3 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O.O.O.[AsH3].[AsH3+3] InChI=1S/As2.O3/q2*+3;3*-2 C13619 cpd19150 MNXM34164 4-Hydroxyphenacyl alcohol 4-Hydroxyphenacyl alcohol C8H8O3 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC(=O)c1ccc(cc1)O KLAKIAVEMQMVBT-UHFFFAOYSA-N HMDB29657;HMDB29659 18414;19221;830;35164;11433;31127 InChI=1S/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,9-10H,5H2 C03663;C13635 CPD-242 cpd19151 MNXM3863 4-Hydroxyphenyl acetate 4-Hydroxyphenyl acetate C8H8O3 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)Oc1ccc(cc1)O HBMCQTHGYMTCOF-UHFFFAOYSA-N HMDB60390 31128 InChI=1S/C8H8O3/c1-6(9)11-8-4-2-7(10)3-5-8/h2-5,10H,1H3 C13636 4hphac cpd19152 MNXM51400 dl-Methylephedrine hydrochloride dl-Methylephedrine hydrochloride C11H18ClNO 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]([CH]([NH+](C)C)C)c1ccccc1.Cl NTCYWJCEOILKNG-UHFFFAOYSA-N 79398 InChI=1S/C11H17NO.ClH/c1-9(12(2)3)11(13)10-7-5-4-6-8-10;/h4-9,11,13H,1-3H3;1H C13639 cpd19153 MNXM160257 Piperazine citrate Piperazine citrate C24H46N6O14 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C1CNCC[NH2+]1.C1CNCC[NH2+]1.C1CNCC[NH2+]1.[O-]C(=O)CC(C(=O)[O-])(CC(=O)[O-])O.[O-]C(=O)CC(C(=O)[O-])(CC(=O)[O-])O JDDHUROHDHPVIO-UHFFFAOYSA-N 79399 InChI=1S/2C6H8O7.3C4H10N2/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-2-6-4-3-5-1/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*5-6H,1-4H2 C13660 cpd19154 MNXM47264 Clofibric acid Clofibric acid C10H10ClO3 214 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(Oc1ccc(cc1)Cl)(C)C TXCGAZHTZHNUAI-UHFFFAOYSA-M 34648;73161 InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)/p-1 C13700 cpd19155 MNXM57747 Iron dextran Iron dextran null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 78291 C13774 cpd19156 MNXM160256 Piperazine adipate Piperazine adipate C10H20N2O4 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C1CNCC[NH2+]1.[O-]C(=O)CCCCC(=O)[O-] BVEGEKOBSPXUJS-UHFFFAOYSA-N InChI=1S/C6H10O4.C4H10N2/c7-5(8)3-1-2-4-6(9)10;1-2-6-4-3-5-1/h1-4H2,(H,7,8)(H,9,10);5-6H,1-4H2 C13811 cpd19157 MNXM162126 Vincristine sulfate Vincristine sulfate C46H58N4O14S 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)[O-].O=CN1c2cc(OC)c(cc2[C@]23[C@@H]1[C@@](O)(C(=O)OC)[C@H](OC(=O)C)[C@]1([C@@H]3[NH+](CC2)CC=C1)CC)[C@]1(C[C@@H]2C[N@H+](CCc3c1[nH]c1c3cccc1)C[C@](C2)(O)CC)C(=O)OC AQTQHPDCURKLKT-JKDPCDLQSA-N 79401 InChI=1S/C46H56N4O10.H2O4S/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6;1-5(2,3)4/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3;(H2,1,2,3,4)/t28-,37+,38-,39-,42+,43-,44-,45+,46+;/m1./s1 C13974 cpd19158 MNXM130740 Sodium iodide Sodium iodide INa 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [Na+].I FVAUCKIRQBBSSJ-UHFFFAOYSA-M 33167 InChI=1S/HI.Na/h1H;/q;+1/p-1 C14042 cpd19159 MNXM156430 Glycyrrhizinate dipotassium Glycyrrhizinate dipotassium C42H60K2O16 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=O)[O-])O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)[O-])C)C)C.[K].[K] BIVBRWYINDPWKA-VLQRKCJKSA-L 79402 InChI=1S/C42H62O16.2K/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);;/q;2*+1/p-2/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;;/m0../s1 C14049 cpd19160 MNXM37020 4'-Hydroxychalcone 4'-Hydroxychalcone C15H12O2 224 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(cc1)C(=O)/C=C/c1ccccc1 UAHGNXFYLAJDIN-IZZDOVSWSA-N 34360 InChI=1S/C15H12O2/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11,16H/b11-6+ C14232 cpd19161 MNXM37488 4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl 4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl C12H4Cl5O 340 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Clc1ccc(cc1Cl)c1cc(Cl)c(c(c1Cl)Cl)[O-] WGNCTWHUJUDFCH-UHFFFAOYSA-M 34418 InChI=1S/C12H5Cl5O/c13-7-2-1-5(3-8(7)14)6-4-9(15)12(18)11(17)10(6)16/h1-4,18H/p-1 C14381 cpd19162 MNXM114155 (S)-5-Oxo-2,5-dihydrofuran-2-acetate (S)-5-Oxo-2,5-dihydrofuran-2-acetate C6H5O4 142 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@H]1C=CC(=O)O1 HPEKPJGPWNSAAV-SCSAIBSYSA-M 48068;34016;39431;58736 InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/p-1/t4-/m1/s1 C14610 CPD-15124 cpd19163 MNXM34160 2',3,3',4',5-Pentachloro-4-biphenylol 2',3,3',4',5-Pentachloro-4-biphenylol C12H4Cl5O 340 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Clc1c(Cl)ccc(c1Cl)c1cc(Cl)c(c(c1)Cl)[O-] YICLFMBHTHJFHZ-UHFFFAOYSA-M 47578 InChI=1S/C12H5Cl5O/c13-7-2-1-6(10(16)11(7)17)5-3-8(14)12(18)9(15)4-5/h1-4,18H/p-1 C14729 cpd19164 MNXM61598 (-)-Methallenestrilphenol (-)-Methallenestrilphenol C17H19O3 272 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC[C@H](C(C(=O)[O-])(C)C)c1ccc2c(c1)ccc(c2)O OKLBSPJQRWHBMY-HNNXBMFYSA-M 79671 InChI=1S/C17H20O3/c1-4-15(17(2,3)16(19)20)13-6-5-12-10-14(18)8-7-11(12)9-13/h5-10,15,18H,4H2,1-3H3,(H,19,20)/p-1/t15-/m0/s1 C15153 cpd19165 MNXM34198 2'-Chloro-4-biphenylol 2'-Chloro-4-biphenylol C12H9ClO 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(cc1)c1ccccc1Cl WNVDNJPDZNUWLK-UHFFFAOYSA-N 79717 InChI=1S/C12H9ClO/c13-12-4-2-1-3-11(12)9-5-7-10(14)8-6-9/h1-8,14H C15202 cpd19166 MNXM5624 Anthocyanidin 3-O-beta-D-glucoside Anthocyanidin 3-O-beta-D-glucoside C21H20O10R 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(=[O+])cc3oc2c2cc(*)c(c(c2)*)O)[C@@H]([C@H]([C@@H]1O)O)O 16307;13840;22571;2754 C15539 Anthocyanidin-3-O-beta-D-glucosides cpd19167 MNXM496894 C15601 C15601 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd19168 MNXM2499 C15602 a quinone C6O2R4 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C1([R4])(=C([R3])C(=O)C(/[R3])=C([R1])/C(=O)1) 36141 C15602 Quinones cpd19169 MNXM7309 (2R)-2-beta-D-Glucopyranosyloxy-4-hydroxy-7-methoxy-(2H)-1,4-benzoxazin-3(4H)-one (2R)-2-beta-D-Glucopyranosyloxy-4-hydroxy-7-methoxy-(2H)-1,4-benzoxazin-3(4H)-one C15H19NO10 373 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2Oc3cc(OC)ccc3N(C2=O)O)[C@@H]([C@H]([C@@H]1O)O)O WTGXAWKVZMQEDA-XFWGRBSCSA-N 16603;11443;19355;4287;914;37573 InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14+,15-/m1/s1 C04831;C15768 CPD-6562 cpd19170 MNXM35937 3-Hydroxyechinenone 3-Hydroxyechinenone C40H54O2 566 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)O)\C ZRCXVNZZDQGBQT-BANQPSJHSA-N 80214;80215 InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-36-33(5)27-35(41)28-40(36,9)10)15-11-12-16-30(2)18-14-20-32(4)22-24-37-34(6)38(42)25-26-39(37,7)8/h11-24,35,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-/m1/s1 C15965;C15966 CPD-7860;CPD-7861 cpd19171 MNXM90032 Enzyme N6-(lipoyl)lysine Enzyme N6-(lipoyl)lysine C8H14NORS2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)CCCC[CH]1CCSS1 80218 C15972 cpd19172 MNXM96068 Enzyme N6-(dihydrolipoyl)lysine Enzyme N6-(dihydrolipoyl)lysine C8H16NORS2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null SCC[CH](CCCCC(=O)N*)S 80219 C15973 cpd19173 MNXM5034 [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] S-(2-methylpropanoyl)dihydrolipoyllysine [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] S-(2-methylpropanoyl)dihydrolipoyllysine C12H22NO2RS2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)CCCC[CH](CCSC(=O)C(C)C)S 80222 C15977 cpd19174 MNXM162399 (S)-2-Methylbutanoyl-CoA (S)-2-Methylbutanoyl-CoA C26H40N7O17P3S 851 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CC[C@@H](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C LYNVNYDEQMMNMZ-JRQZLUQRSA-J HMDB60317 88166;90222;80225 InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t14-,15+,18+,19+,20-,24+/m0/s1 C15980 cpd19175 MNXM3903 alpha-Cryptoxanthin alpha-Cryptoxanthin C40H56O 552 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/[CH]1C(=C[C@@H](CC1(C)C)O)C)\C ORAKUVXRZWMARG-XBBNTEQGSA-N HMDB02268 10223 InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,28,36,38,41H,15,22,27,29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,38-/m0/s1 C15981 crpxan CPD-7421 cpd19176 MNXM723091 (-)-Vestitol (-)-Vestitol C16H16O4 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc(c(c1)O)[C@@H]1COc2c(C1)ccc(c2)O XRVFNNUXNVWYTI-UHFFFAOYSA-N 69088;80392;9971 InChI=1S/C16H16O4/c1-19-13-4-5-14(15(18)8-13)11-6-10-2-3-12(17)7-16(10)20-9-11/h2-5,7-8,11,17-18H,6,9H2,1H3 C10540;C16225 CPD-17501;CPD-9366 cpd19177 MNXM2508 Cobalt-precorrin 5A Cobalt-precorrin 5A C45H46CoN4O16 965 ModelSEED -6 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCC1=C(CC(=O)[O-])[C@]2(N3C1=CC1=NC(=C([C@@]1(C)CCC(=O)[O-])CC(=O)[O-])C14N([Co]3)C(=CC3=[NH+]C(=C(CCC(=O)[O-])[C@]3(C)CC(=O)[O-])C2)[C@H]([C@]4(C)CC(=O)O[CH]1C)CCC(=O)[O-])C FMPRUTAGAUSVOA-IBAGIMPYSA-E 52488;60062 InChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24H,6-15,18-20H2,1-5H3,(H9,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-9/t21?,24-,41-,42+,43+,44+,45?;/m1./s1 C16242 codscl5a CPD-9042 cpd19178 MNXM147428 D-Glucuronic acid D-Glucuronic acid C6H9O7 194 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C[C@@H]([C@H]([C@@H]([C@@H](C(=O)[O-])O)O)O)O IAJILQKETJEXLJ-QTBDOELSSA-M 1678868;2162232;5694569 47953 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4-,5-/m0/s1 C16245 CPD-15530;GLUCURONATE cpd19179 MNXM5590 [Dihydrolipoyllysine-residue succinyltransferase] S-succinyldihydrolipoyllysine [Dihydrolipoyllysine-residue succinyltransferase] S-succinyldihydrolipoyllysine C12H20NO4RS2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)CCCC[CH](CCSC(=O)CCC(=O)[O-])S 80403 C16254 cpd19180 MNXM6145 [Dihydrolipoyllysine-residue acetyltransferase] S-acetyldihydrolipoyllysine [Dihydrolipoyllysine-residue acetyltransferase] S-acetyldihydrolipoyllysine C10H18NO2RS2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)CCCC[CH](CCSC(=O)C)S 80404 C16255 cpd19181 MNXM42 Aspartate Aspartate C4H6NO4 133 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[CH](C(=O)[O-])[NH3+] CKLJMWTZIZZHCS-REOHCLBHSA-M HMDB00191;HMDB62186;HMDB62501 113553;29448 132943;17053;21247;40853;40900;40913;40942;6193;22660;29991;13085;21244;29993;29995;35391;22659;29992 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1 C00049;C16433 asp__L L-ASPARTATE cpd19182 MNXM78 Lysine Lysine C6H15N2O2 146 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]CCCC[CH](C(=O)[O-])[NH3+] KDXKERNSBIXSRK-YFKPBYRVSA-O HMDB00182;HMDB03405;HMDB62809 29444;351979;351991 133538;18019;13135;21351;43950;6264;25094;32550;32551;32552;32563;32564;32565 InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1 C00047;C16440 lys__L LYS cpd19183 MNXM164717 D-threo-Aldono-1,5-lactone D-threo-Aldono-1,5-lactone C5H7O5R 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[CH]1OC(=O)[C@H]([C@@H]([CH]1O)O)O C16581 CPD-8549 cpd19184 MNXM9822 2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine 2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine C20H24N 277 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C/C=C\1/[N+](C)[CH](CC1(c1ccccc1)c1ccccc1)C AJRJPORIQGYFMT-RMOCHZDMSA-O HMDB41803 80645 InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/p+1/b19-4+ C16659 cpd19185 MNXM3198 7-Aminomethyl-7-carbaguanine 7-Aminomethyl-7-carbaguanine C7H10N5O 179 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]Cc1c[nH]c2c1c(=O)[nH]c(n2)N MEYMBLGOKYDGLZ-UHFFFAOYSA-O HMDB11690 45126;58703 InChI=1S/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13)/p+1 C16675 preq1 7-AMINOMETHYL-7-DEAZAGUANINE cpd19186 MNXM587757 N-Hydroxyarylamine N-Hydroxyarylamine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd19187 MNXM1004 Sucrose 6-phosphate Sucrose 6-phosphate C12H21O14P 422 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](COP(=O)([O-])[O-])[C@H]([C@@H]([C@H]1O)O)O PJTTXANTBQDXME-UGDNZRGBSA-L 131603;16308;15129;15130;26813;9315;57723;91002 InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 C02591;C16688 suc6p CPD-15716;SUCROSE-6P cpd19188 MNXM21635 poly-cis-Polyprenyl diphosphate longer by one C5 unit poly-cis-Polyprenyl diphosphate longer by one C5 unit C15H28O7P2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C/COP(=O)(OP(=O)(O)[O-])[O-])/CC/C=C(\CCC=C(C)C)/C C16689 cpd19189 MNXM169418 Vitamin K epoxide Vitamin K epoxide C11H7O3R 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1c2ccccc2C(=O)C2(C1(C)O2)* C16711 cpd19190 MNXM2019 Limonoate D-ring-lactone Limonoate D-ring-lactone C26H31O9 488 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@]12[C@H](CC(=O)[O-])OC([C@@H]1CC(=O)[C@@]1([C@@H]2CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)(C)C KBDSLGBFQAGHBE-MSGMIQHVSA-N HMDB35921 16226;14509;14511;25042;6467 InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 C03514;C16717 LIMONIN cpd19191 MNXM5854 (-)-Norephedrine (-)-Norephedrine C9H14NO 151 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O[C@@H]([C@@H]([NH3+])C)c1ccccc1 DLNKOYKMWOXYQA-VXNVDRBHSA-O HMDB01942;HMDB05002 36;80680;8104 InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/p+1/t7-,9-/m1/s1 C02343;C07911;C16719 CPD-9951 cpd19192 MNXM496896 C16722 C16722 H2NR 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH3+] cpd19193 MNXM161585 Thiol-containing reductant Thiol-containing reductant HRS 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *S 80696;82711 C01336;C16736 cpd19194 MNXM527733 L-Arginyl-protein L-Arginyl-protein C10H18N6O4R2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C([C@H](CCCNC(=[NH2+])N)[NH3+])N[C@H](C(=O)N[C@H](C(=O)[O-])*)* cpd19195 MNXM149166 Procollagen L-lysine Procollagen L-lysine C7H13N3O2R2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CCCC[NH3+] 18180;14893;8442 C02188;C16740 pcollglys Protein-L-lysine cpd19196 MNXM722766 L-Hydroxylysine L-Hydroxylysine C6H15N2O3 162 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]C[C@@H](CC[C@@H](C(=O)[O-])[NH3+])O YSMODUONRAFBET-UHNVWZDZSA-O HMDB00450;HMDB06827;HMDB62570 6788606 133574;18040;12132;20576;43764;58357;60175;339899;62979 InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5+/m1/s1 C16741 hlys 5-HYDROXY-L-LYSINE;CPD-14226 cpd19197 MNXM167543 D-Aldonolactone D-Aldonolactone null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C16830 cpd19198 MNXM3055 L-2-Methyltryptophan L-2-Methyltryptophan C12H14N2O2 218 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](Cc1c(C)[nH]c2c1cccc2)[NH3+] CZCIKBSVHDNIDH-NSHDSACASA-N 15334;13058;21207;6166;57283;85908;86128 InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1 C02983;C16831 Nmtrp CPD-392;N-METHYLTRYPTOPHAN cpd19199 MNXM67540 Palytoxin Palytoxin C129H224N3O54 2677 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OCCCNC(=O)/C=C/NC(=O)[C@H]([C@@H](C[C@H](/C=C(/[C@H]([C@H](C[C@H]1O[C@H]([C@H]([C@@H]([C@H]([C@H]([C@@H](CCCCC[C@@H](C[C@H]2O[C@]3(O[C@]2(C)C[C@@H](C3)C)CCCCCCC[C@@H](C[C@H]2O[C@@](O)(C[C@@H]([C@H](/C=C/[C@H](CC[C@H]([C@H]([C@@H]3C[C@@H](O)[C@@H]([C@H](O3)C[C@H]([C@@H](C[C@H]3O[C@@H](C[C@@H](/C=C\C=C\C[C@H]([C@@H]([C@@H](C/C=C\C(=C)CC[C@@H]([C@H]([C@@H]([C@@H](C[C@H]4O[C@H](/C=C\[C@H]([C@@H](C[C@@H]5C[C@H]6C[C@@H](O5)[C@H](O6)CC[C@H]5O[C@@H](C[C@H]5O)C[NH3+])O)O)[C@H]([C@@H]([C@H]4O)O)O)C)O)O)O)O)O)O)O)[C@@H]([C@H]([C@@H]3O)O)O)O)O)O)O)O)O)C)O)[C@@H]([C@@H]([C@H]2O)O)O)O)C)O)O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)\C)O)C)O CWODDUGJZSCNGB-HQNRRURTSA-P InChI=1S/C129H223N3O54/c1-62(29-33-81(143)108(158)103(153)68(7)47-93-111(161)117(167)110(160)91(180-93)36-35-76(138)82(144)51-73-50-74-53-92(178-73)90(177-74)38-37-89-85(147)52-75(61-130)179-89)23-20-28-78(140)105(155)77(139)26-18-13-16-25-70(135)48-94-112(162)118(168)113(163)97(181-94)55-84(146)83(145)54-95-107(157)87(149)57-96(182-95)106(156)80(142)34-32-69(134)31-30-65(4)88(150)60-129(176)125(174)123(173)115(165)99(184-129)49-71(136)24-15-10-9-11-19-40-128-59-64(3)58-127(8,186-128)100(185-128)44-63(2)22-14-12-17-27-79(141)109(159)116(166)120(170)122(172)124-121(171)119(169)114(164)98(183-124)56-86(148)102(152)66(5)45-72(137)46-67(6)104(154)126(175)132-42-39-101(151)131-41-21-43-133/h13,16,18,20,23,25,30-31,35-36,39,42,45,63-65,67-100,102-125,133-150,152-174,176H,1,9-12,14-15,17,19,21-22,24,26-29,32-34,37-38,40-41,43-44,46-61,130H2,2-8H3,(H,131,151)(H,132,175)/p+2/b18-13+,23-20-,25-16-,31-30+,36-35-,42-39+,66-45+/t63-,64-,65-,67+,68+,69+,70+,71-,72-,73-,74+,75-,76+,77+,78+,79+,80+,81-,82+,83+,84+,85+,86-,87+,88-,89+,90+,91+,92-,93+,94-,95+,96-,97+,98+,99+,100+,102+,103+,104-,105-,106+,107-,108+,109-,110+,111-,112-,113+,114-,115-,116-,117-,118+,119+,120+,121-,122-,123+,124-,125+,127+,128-,129-/m0/s1 C16851 cpd19200 MNXM60975 Maitotoxin Maitotoxin C164H256Na2O68S2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC[C@@H]([C@@H](C[C@H]([C@@H]([C@@H]1CC[C@@]2([C@@H](O1)C[C@@H]1[C@](O2)(C)C[C@@]2([C@@H](O1)C[C@@H]1[C@@H](O2)C=CC[C@@H]2[C@@H](O1)C[C@@]1(C)O[C@@]3(C)CC[C@@]4([C@@H](O[C@@H]3C[C@@H]1O2)C[C@@]1([C@@H](O4)C[C@H]([C@](O1)(C)[C@@H]1CO[C@@H]2[C@@H](C1)O[C@@H]1[C@](C2)(C)C[C@@H]2[C@](O1)(C)CC[C@@H]1[C@](O2)(C)C[C@@H]2[C@](O1)(C)[C@@H](O)[C@@H]1[C@](O2)(C)C[C@H]([C@@H](O1)[C@@H]1O[C@@H]2[C@H](C[C@H]1O)O[C@H]([C@@H]([C@H]2O)O)C[C@@H](C[C@H]([C@@H]1O[C@@H]2[C@H](C[C@H]1O)O[C@H]([C@@H]([C@H]2O)O)[C@@H]1O[C@H]2[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H]([C@H]2O)O[C@@H]2[C@@H](C1)O[C@@H]1[C@@H](C2)O[C@H]([C@@H]([C@@H]1O)OS(=O)(=O)[O-])C[C@@H]([C@H]([C@H]1O[C@@H]2[C@@H](C[C@H]1O)O[C@@]1([C@@H]([C@H]2O)O[C@@H]2[C@@H](C1)O[C@@]1([C@@H](C2)O[C@@H]2[C@@H]([C@@H](C1)O)O[C@H]([C@@H]([C@@H]2O)O)[C@@H](C[C@@H]([C@@H](C[C@@H]([C@@H]([C@@H](C[C@H](C(=C)/C(=C/CO)/C)O)C)O)OS(=O)(=O)[O-])O)C)C)C)C)O)O)O)O)O)O)C)C)C)C)O)O)C)C.[Na].[Na+] InChI=1S/C164H258O68S2.Na2/c1-24-26-65(2)67(4)38-76(169)116(179)86-29-32-153(12)107(204-86)53-110-162(21,231-153)64-161(20)106(211-110)50-90-85(220-161)28-25-27-84-101(200-90)58-157(16)109(203-84)54-108-154(13,230-157)35-34-152(11)112(212-108)61-158(17)111(223-152)52-103(177)163(22,232-158)72-40-87-100(199-63-72)57-150(9)60-113-151(10,227-149(150)210-87)33-30-104-156(15,224-113)62-114-164(23,226-104)146(192)148-159(18,225-114)56-83(176)133(219-148)132-81(174)46-94-135(217-132)119(182)118(181)92(201-94)42-73(166)41-78(171)130-79(172)45-95-136(215-130)121(184)123(186)142(207-95)144-125(188)124(187)143-145(218-144)127(190)138-98(208-143)49-89-88(206-138)48-97-137(205-89)126(189)140(229-234(196,197)198)96(202-97)44-77(170)117(180)131-80(173)47-99-139(216-131)128(191)147-160(19,221-99)59-102-91(209-147)51-105-155(14,222-102)55-82(175)134-141(213-105)122(185)120(183)129(214-134)70(7)37-68(5)74(167)43-93(228-233(193,194)195)115(178)69(6)39-75(168)71(8)66(3)31-36-165;;/h24-25,28,31,65,67-70,72-149,165-192H,1,8,26-27,29-30,32-64H2,2-7,9-23H3,(H,193,194,195)(H,196,197,198);;/q;2*+1/b28-25-,66-31+;;/t65-,67+,68-,69+,70+,72-,73+,74+,75+,76+,77-,78+,79+,80+,81+,82+,83+,84+,85-,86-,87+,88-,89+,90+,91-,92-,93-,94-,95-,96-,97+,98-,99+,100-,101-,102+,103+,104+,105+,106-,107-,108+,109-,110+,111-,112-,113+,114+,115+,116-,117+,118-,119+,120+,121+,122-,123+,124+,125+,126+,127+,128-,129-,130-,131-,132+,133+,134+,135+,136+,137+,138-,139+,140-,141-,142+,143-,144+,145+,146-,147+,148+,149-,150-,151-,152+,153+,154-,155-,156-,157+,158+,159-,160-,161+,162-,163-,164+;;/m0../s1 C16854 cpd19201 MNXM77103 Plitidepsin Plitidepsin C57H87N7O15 1109 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH]([C@H]1NC(=O)[C@@H](NC(=O)[C@H](N(C(=O)[C@@H]2CCCN2C(=O)C(=O)C)C)CC(C)C)[C@@H](C)OC(=O)[C@H](Cc2ccc(cc2)OC)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C(=O)[C@@H](OC(=O)C[C@@H]1O)C(C)C)C)CC(C)C)C UUSZLLQJYRSZIS-LXNNNBEUSA-N 90205 InChI=1S/C57H87N7O15/c1-15-33(8)46-44(66)29-45(67)79-49(32(6)7)48(68)34(9)50(69)58-39(26-30(2)3)54(73)64-25-17-19-41(64)56(75)62(13)43(28-37-20-22-38(77-14)23-21-37)57(76)78-36(11)47(52(71)59-46)60-51(70)42(27-31(4)5)61(12)55(74)40-18-16-24-63(40)53(72)35(10)65/h20-23,30-34,36,39-44,46-47,49,66H,15-19,24-29H2,1-14H3,(H,58,69)(H,59,71)(H,60,70)/t33-,34-,36+,39-,40-,41-,42+,43-,44-,46+,47-,49-/m0/s1 C16862 cpd19202 MNXM81705 Scytophycin C Scytophycin C C45H75NO11 805 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]([C@H](C(=O)CC[C@@H]([C@@H]([C@@H]([C@H]1OC(=O)/C=C/C(=C/C[C@H](O)C[C@H]2O[C@H](C[C@@H]([C@H]([C@H](C[C@H]([C@@H]1C)OC)OC)C)OC)CC=C2)/C)C)O)C)C)[C@@H](/C=C/N(C=O)C)C PNDDYPOQKFXUHY-JOSACIENSA-N InChI=1S/C45H75NO11/c1-28-16-19-35(48)24-36-14-13-15-37(56-36)25-39(52-9)32(5)40(53-10)26-41(54-11)33(6)45(57-42(50)21-17-28)34(7)43(51)29(2)18-20-38(49)31(4)44(55-12)30(3)22-23-46(8)27-47/h13-14,16-17,21-23,27,29-37,39-41,43-45,48,51H,15,18-20,24-26H2,1-12H3/b21-17+,23-22+,28-16+/t29-,30+,31-,32+,33-,34-,35-,36-,37-,39-,40-,41+,43-,44+,45-/m0/s1 C16865 cpd19203 MNXM51051 Dinophysistoxin 1 Dinophysistoxin 1 C45H69O13 818 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC1=C[C@]2(O[C@@H](C1)[C@@H](/C=C/[C@H]1CC[C@]3(O1)CC[C@@H]1[CH](O3)[C@H](O)C(=C)[C@H](O1)[C@H](C[C@@H]([CH]1O[C@]3(OCCC[C@H]3C)CC[C@H]1C)C)O)C)O[C@@H](CC[C@H]2O)C[C@](C(=O)[O-])(O)C CLBIEZBAENPDFY-XFDXUJFJSA-M HMDB30442 InChI=1S/C45H70O13/c1-25-21-35(56-45(23-25)36(47)13-12-32(55-45)24-42(7,51)41(49)50)26(2)10-11-31-15-17-43(54-31)18-16-34-40(57-43)37(48)30(6)39(53-34)33(46)22-28(4)38-27(3)14-19-44(58-38)29(5)9-8-20-52-44/h10-11,23,26-29,31-40,46-48,51H,6,8-9,12-22,24H2,1-5,7H3,(H,49,50)/p-1/b11-10+/t26-,27-,28+,29-,31+,32+,33+,34-,35+,36-,37-,38?,39+,40?,42-,43-,44-,45-/m1/s1 C16870 cpd19204 MNXM73009 Pectenotoxin 1 Pectenotoxin 1 C47H70O15 874 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@]12CC[C@@]3(O2)O[C@@H](C1)[C@H]1O[C@@](CC1=O)(C)[C@@H](O)[C@@H]1CC[C@]2(O1)CCC[C@H](O2)[C@@H](C)C(=O)O[C@H]1[C@@H](/C=C/C(=C/[C@@H](C[C@@]2(O[C@@H]3CC2)C)C)/C)O[C@@H](C1)[C@@]1(O)OCC[C@H]([C@H]1O)C KJWMGLBVDNMNQW-VWTMXFPPSA-N HMDB33490 InChI=1S/C47H70O15/c1-26-9-10-32-34(21-37(55-32)47(53)39(50)28(3)13-19-54-47)56-41(52)29(4)31-8-7-14-45(57-31)16-11-33(58-45)40(51)43(6)23-30(49)38(61-43)35-24-44(25-48)17-18-46(59-35,62-44)36-12-15-42(5,60-36)22-27(2)20-26/h9-10,20,27-29,31-40,48,50-51,53H,7-8,11-19,21-25H2,1-6H3/b10-9+,26-20+/t27-,28+,29+,31-,32+,33-,34+,35+,36+,37-,38-,39+,40-,42+,43+,44-,45+,46-,47+/m0/s1 C16871 cpd19205 MNXM89259 Yessotoxin Yessotoxin C55H80O21S2 1142 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C=CCC(=C)/C=C/[C@]([C@H]1O[C@@H]2C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6C[C@@H]7O[C@@H]8C[C@@H]9O[C@@H]%10C[C@@H]%11O[C@](C)(CCOS(=O)(=O)[O-])[C@H](C[C@H]%11O[C@H]%10C[C@H]9O[C@H]8CC[C@]7(O[C@@]6(C)CC[C@@H]([C@H]5O[C@H]4[C@H]([C@]3(O[C@H]2CC1=C)C)O)C)C)OS(=O)(=O)[O-])(O)C HCYDZFJGUKMTQB-AVHIVUAZSA-L HMDB33320 InChI=1S/C55H82O21S2/c1-10-11-28(2)12-15-51(5,57)50-30(4)20-39-38(71-50)26-46-55(9,74-39)49(56)48-42(70-46)24-41-47(72-48)29(3)13-16-53(7)44(69-41)27-43-54(8,76-53)17-14-31-32(68-43)21-34-33(65-31)22-35-36(66-34)23-40-37(67-35)25-45(75-78(61,62)63)52(6,73-40)18-19-64-77(58,59)60/h10,12,15,29,31-50,56-57H,1-2,4,11,13-14,16-27H2,3,5-9H3,(H,58,59,60)(H,61,62,63)/p-2/b15-12+/t29-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,43-,44+,45-,46-,47+,48+,49+,50-,51+,52+,53-,54+,55-/m0/s1 C16872 cpd19206 MNXM87515 Trabectedin Trabectedin C39H44N3O11S 761 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COc1cc2c(cc1O)CCN[C@@]12CS[C@@H]2c3c(OC(=O)C)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(C[C@@H]([C@@H]1O)[NH+]2C)cc(c(c3O)OC)C)OCO4 PKVRCIRHQMSYJX-AIFWHQITSA-O HMDB15609 84050 InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/p+1/t22-,23-,29+,30+,36+,37-,39+/m0/s1 C16875 cpd19207 MNXM58892 Kahalalide F Kahalalide F C75H125N14O16 1476 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]CCC[C@@H](C(=O)N[C@@H](C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)/C(=C/C)/NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC1=O)[C@H](CC)C)C(C)C)Cc1ccccc1)C(C)C)[CH](CC)C)NC(=O)[C@H]1CCCN1C(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](C(C)C)NC(=O)CCCC(C)C RCGXNDQKCXNWLO-AXUUTUHOSA-N InChI=1S/C75H124N14O16/c1-20-44(16)59(71(100)88-62-47(19)105-75(104)58(43(14)15)84-63(92)49(22-3)77-65(94)51(37-48-30-24-23-25-31-48)79-67(96)55(40(8)9)81-70(99)60(45(17)21-2)86-73(62)102)85-64(93)50(32-27-35-76)78-66(95)52-33-28-36-89(52)74(103)57(42(12)13)83-69(98)56(41(10)11)82-72(101)61(46(18)90)87-68(97)54(39(6)7)80-53(91)34-26-29-38(4)5/h22-25,30-31,38-47,50-52,54-62,90H,20-21,26-29,32-37,76H2,1-19H3,(H,77,94)(H,78,95)(H,79,96)(H,80,91)(H,81,99)(H,82,101)(H,83,98)(H,84,92)(H,85,93)(H,86,102)(H,87,97)(H,88,100)/b49-22-/t44?,45-,46+,47+,50-,51-,52+,54+,55+,56-,57+,58-,59+,60+,61-,62+/m0/s1 C16876 cpd19208 MNXM47849 Cryptophycin 1 Cryptophycin 1 C35H43ClN2O8 654 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc(cc1Cl)C[C@H]1NC(=O)/C=C/C[C@H](OC(=O)[C@@H](OC(=O)[C@@H](CNC1=O)C)CC(C)C)[C@@H]([C@H]1O[C@@H]1c1ccccc1)C PSNOPSMXOBPNNV-VVCTWANISA-N InChI=1S/C35H43ClN2O8/c1-20(2)16-29-35(42)44-27(22(4)31-32(46-31)24-10-7-6-8-11-24)12-9-13-30(39)38-26(33(40)37-19-21(3)34(41)45-29)18-23-14-15-28(43-5)25(36)17-23/h6-11,13-15,17,20-22,26-27,29,31-32H,12,16,18-19H2,1-5H3,(H,37,40)(H,38,39)/b13-9+/t21-,22+,26-,27+,29+,31-,32-/m1/s1 C16877 cpd19209 MNXM42411 Aplyronine A Aplyronine A C59H101N3O14 1075 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC[CH](C(=O)O[C@@H]1C/C=C/C=C/C(=O)O[C@@H](C/C=C/[C@@H](C[C@@H](C/C=C(/[C@H](CC[C@H]([C@H]([C@@H]1C)O)C)OC)\C)C)OC)[C@H]([C@H]([C@H](CC[C@H]([C@@H]([C@@H]([C@@H](/C=C/N(C=O)C)C)OC(=O)C)C)OC(=O)[C@@H](N(C)C)C)C)O)C)N(C)C JMXMEKJLQWJRHY-CLBJWJGASA-N InChI=1S/C59H101N3O14/c1-38-27-28-39(2)50(72-18)31-29-40(3)56(67)44(7)52(76-59(69)49(36-70-16)61(13)14)24-20-19-21-26-54(65)74-51(25-22-23-48(35-38)71-17)43(6)55(66)41(4)30-32-53(75-58(68)46(9)60(11)12)45(8)57(73-47(10)64)42(5)33-34-62(15)37-63/h19-23,26,28,33-34,37-38,40-46,48-53,55-57,66-67H,24-25,27,29-32,35-36H2,1-18H3/b20-19+,23-22+,26-21+,34-33+,39-28+/t38-,40-,41+,42-,43-,44-,45+,46+,48+,49?,50+,51+,52-,53-,55+,56-,57-/m1/s1 C16878 cpd19210 MNXM57972 Isohomohalichondrin B Isohomohalichondrin B C61H86O19 1122 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCCC(=O)C[C@H]1O[C@H]2[C@@H](C)C[C@@]3(O[C@H]2C[C@H]1O)O[C@H]1C[C@@]2(O[C@H]1[C@H](C3)C)C[C@@H]1[C@H](O2)C[C@H]2[C@@H](O1)[C@H](C)[C@@H]1[C@@H](O2)C[C@H]2O[C@@H](CC[C@@H]3O[C@H](CC3=C)CC[C@@]34O[C@H]5[C@H]6O[C@@H](CC(=O)O1)CC[C@@H]6O[C@@H]1[C@H]5O[C@H]([C@H]1O3)C4)C[C@H](C2=C)C WVWWZNXKZNACRW-CVINHSFQSA-N InChI=1S/C61H86O19/c1-27-15-34-7-9-38-28(2)16-36(66-38)11-13-59-25-47-55(79-59)56-57(73-47)58(80-59)54-39(70-56)10-8-35(68-54)18-49(65)74-53-32(6)52-44(69-43(53)20-40(67-34)31(27)5)21-42-46(72-52)24-61(75-42)26-48-51(78-61)30(4)23-60(77-48)22-29(3)50-45(76-60)19-37(64)41(71-50)17-33(63)12-14-62/h27,29-30,32,34-48,50-58,62,64H,2,5,7-26H2,1,3-4,6H3/t27-,29+,30+,32+,34+,35-,36+,37-,38+,39+,40-,41-,42-,43+,44+,45+,46-,47+,48+,50+,51+,52+,53-,54+,55+,56+,57-,58+,59+,60-,61+/m1/s1 C16881 cpd19211 MNXM105870 Jasplakinolide Jasplakinolide C36H45BrN4O6 709 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@@H]1OC(=O)C[C@@H](NC(=O)[C@@H](Cc2c(Br)[nH]c3c2cccc3)N(C)C(=O)[C@@H](NC(=O)[C@H](C/C(=C/[C@@H](C1)C)/C)C)C)c1ccc(cc1)O GQWYWHOHRVVHAP-DHKPLNAMSA-N 66104 InChI=1S/C36H45BrN4O6/c1-20-15-21(2)17-23(4)47-32(43)19-30(25-11-13-26(42)14-12-25)40-35(45)31(18-28-27-9-7-8-10-29(27)39-33(28)37)41(6)36(46)24(5)38-34(44)22(3)16-20/h7-15,21-24,30-31,39,42H,16-19H2,1-6H3,(H,38,44)(H,40,45)/b20-15+/t21-,22-,23-,24-,30+,31+/m0/s1 C16883 cpd19212 MNXM32908 KRN 7000 KRN 7000 C50H99NO9 857 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O VQFKFAKEUMHBLV-BYSUZVQFSA-N 466659;40662 InChI=1S/C50H99NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(54)51-42(41-59-50-49(58)48(57)47(56)44(40-52)60-50)46(55)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-53,55-58H,3-41H2,1-2H3,(H,51,54)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1 C16892 cpd19213 MNXM55551 Goniodomin A Goniodomin A C43H60O12 768 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C1C[C@@H]2OC3(C1)C[C@H](C)C(=C)[C@@H](O3)[C@H]1C[C@H](C(=C)O[C@@H]1O)C(=O)O[C@@H](/C=C\C[C@@H]([C@@H](C(=C)[C@H]1O[C@H]([C@@H]3O[C@H]2CC=C3)CC1)O)O)[C@@]1(O)OCC[C@H]([C@@H]1C)C CUZZOTHBRFDPNJ-VEEMWHMWSA-N InChI=1S/C43H60O12/c1-22-18-36-34-12-9-11-33(52-34)35-15-14-32(51-35)26(5)38(45)31(44)10-8-13-37(43(48)27(6)23(2)16-17-49-43)53-40(46)29-19-30(41(47)50-28(29)7)39-25(4)24(3)21-42(20-22,54-36)55-39/h8-9,11,13,23-24,27,29-39,41,44-45,47-48H,1,4-5,7,10,12,14-21H2,2-3,6H3/b13-8-/t23-,24+,27+,29-,30-,31+,32+,33-,34+,35+,36+,37+,38-,39-,41+,42?,43+/m1/s1 C16899 cpd19214 MNXM59797 Latrunculin A Latrunculin A C22H31NO5S 421 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1SC[C@H](N1)[C@@]1(O)C[C@@H]2C[C@H](O1)CC[C@H](C)/C=C/C=C\CC/C(=C/C(=O)O2)/C DDVBPZROPPMBLW-IZGXTMSKSA-N 69136;43626 InChI=1S/C22H31NO5S/c1-15-7-5-3-4-6-8-16(2)11-20(24)27-18-12-17(10-9-15)28-22(26,13-18)19-14-29-21(25)23-19/h3-5,7,11,15,17-19,26H,6,8-10,12-14H2,1-2H3,(H,23,25)/b4-3+,7-5-,16-11-/t15-,17-,18-,19+,22-/m1/s1 C16901 cpd19215 MNXM62682 Mycalolide B Mycalolide B C52H74N4O17 1026 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC[C@H](C(=O)O[C@@H]([C@@H]([C@@H]([C@@H](/C=C/N(C=O)C)C)OC(=O)C)C)CC[C@@H]([C@H](C[C@@H]1OC(=O)C[C@@H](O)C/C=C/C(=O)[C@H](C)[C@H](OC)c2coc(c3nc(c4nc(/C=C/C[C@@H]([C@H]1C)OC)oc4)oc3)n2)OC)C)OC ZYDMLFOHENLMIN-GTNGWFEESA-N InChI=1S/C52H74N4O17/c1-30(19-20-42(73-52(62)45(66-11)28-63-8)34(5)48(71-35(6)58)31(2)21-22-56(7)29-57)43(65-10)24-44-33(4)41(64-9)17-14-18-46-53-38(26-68-46)50-55-39(27-70-50)51-54-37(25-69-51)49(67-12)32(3)40(60)16-13-15-36(59)23-47(61)72-44/h13-14,16,18,21-22,25-27,29-34,36,41-45,48-49,59H,15,17,19-20,23-24,28H2,1-12H3/b16-13+,18-14+,22-21+/t30-,31+,32-,33+,34-,36-,41-,42+,43-,44-,45+,48+,49-/m0/s1 C16902 cpd19216 MNXM87438 Tolytoxin Tolytoxin C46H75NO13 849 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]([C@H](C(=O)CC[C@@H]([C@@H]([C@@H]([C@H]1OC(=O)/C=C/C(=C/[C@@H](O)[C@H](OC)C[C@H]2O[C@H](C[C@@H]([C@]3([C@H](C[C@H]([C@@H]1C)OC)OC)CO3)OC)CC=C2)/C)C)O)C)C)[C@@H](/C=C/N(C=O)C)C FTGOWEQDZZMPNJ-KPFKBJGLSA-N InChI=1S/C46H75NO13/c1-28-16-19-42(51)60-45(33(6)43(52)29(2)17-18-36(49)31(4)44(57-12)30(3)20-21-47(7)27-48)32(5)38(53-8)25-41(56-11)46(26-58-46)40(55-10)24-35-15-13-14-34(59-35)23-39(54-9)37(50)22-28/h13-14,16,19-22,27,29-35,37-41,43-45,50,52H,15,17-18,23-26H2,1-12H3/b19-16+,21-20+,28-22+/t29-,30+,31-,32-,33-,34-,35-,37+,38+,39+,40-,41-,43-,44+,45-,46-/m0/s1 C16904 cpd19217 MNXM51493 Dolastatin 11 Dolastatin 11 C50H80N8O12 984 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@H]1NC(=O)[C@H](C)NC(=O)C(C)(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(cc2)OC)N(C)C(=O)[C@H](C(C)C)N(C(=O)CNC(=O)[C@@H](N(C(=O)CNC(=O)[C@@H](OC(=O)[C@H]1C)[C@H](CC)C)C)CC(C)C)C XOSLDLHSPLPVME-FKLVWXFWSA-N InChI=1S/C50H80N8O12/c1-17-29(7)41-46(65)52-25-38(59)56(13)36(23-27(3)4)44(63)51-26-39(60)58(15)40(28(5)6)47(66)57(14)37(24-33-19-21-34(69-16)22-20-33)45(64)53-31(9)42(61)50(11,12)49(68)54-32(10)43(62)55-35(18-2)30(8)48(67)70-41/h19-22,27-32,35-37,40-41H,17-18,23-26H2,1-16H3,(H,51,63)(H,52,65)(H,53,64)(H,54,68)(H,55,62)/t29-,30-,31-,32-,35+,36-,37-,40-,41-/m0/s1 C16905 cpd19218 MNXM43141 Azaspiracid Azaspiracid C47H71NO12 841 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC/C=C/[C@@H]1CC=C[C@@]2(O1)CC[C@]1(O2)O[C@H]2C[C@@H](O[C@H]2C[C@@H]1C)[C@@H]([C@]1(O)O[C@@H]([C@H](C[C@H]1C)C)C(=C)C[C@]12C[C@H](C)C[C@@H](O1)[C@H]1[C@@H](O2)CC2(O1)[NH2+]C[C@H](C[C@H]2C)C)O AHFHSIVCLPAESC-CYPHSTFTSA-N HMDB33805 InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-11,14,26-28,30-38,40-42,48,51-52H,4,9,12-13,15-25H2,1-3,5-7H3,(H,49,50)/b11-8+/t26-,27+,28+,30-,31+,32-,33-,34+,35+,36?,37-,38+,40+,41+,42+,43+,44-,45?,46-,47-/m1/s1 C16907 cpd19219 MNXM58906 Kalihinol A Kalihinol A C22H35ClN2O2 394 ModelSEED 2 1 0 null 0 10000000 10000000 null null null C#[N+][C@H]1[C@H]2[C@@H](CC[C@@]([C@@H]2CC[C@]1(C)O)(C)[N+]#C)[C@]1(C)CC[C@H](C(O1)(C)C)Cl XGKZVCXSCLQQKN-CGYKTZFGSA-N InChI=1S/C22H35ClN2O2/c1-19(2)16(23)10-13-22(5,27-19)15-8-11-20(3,25-7)14-9-12-21(4,26)18(24-6)17(14)15/h6-7,14-18,26H,8-13H2,1-5H3/q+2/t14-,15-,16-,17-,18+,20-,21+,22+/m1/s1 C17004 cpd19220 MNXM64616 Nigakilactone A Nigakilactone A C21H30O6 378 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@H](O)[C@@H](O)[C@@H]([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)C ZIVURVYGGHVTQO-CUCOLZSJSA-N 80860 InChI=1S/C21H30O6/c1-9-6-13(26-5)19(25)21(4)11(9)7-14-20(3)12(8-15(22)27-14)10(2)16(23)17(24)18(20)21/h6,9-12,14,16-18,23-24H,7-8H2,1-5H3/t9-,10-,11+,12+,14-,16+,17-,18+,20-,21+/m1/s1 C17012 cpd19221 MNXM64617 Nigakilactone B Nigakilactone B C22H32O6 392 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@H]1[C@H](C)[C@@H]2CC(=O)O[C@H]3[C@@]2([C@H]([C@@H]1O)[C@]1(C)[C@@H](C3)[C@H](C)C=C(C1=O)OC)C DCUOEDHQKMLWHI-PJZZLEGSSA-N 80861 InChI=1S/C22H32O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10-13,15,17-19,24H,8-9H2,1-6H3/t10-,11-,12+,13+,15-,17-,18+,19+,21-,22+/m1/s1 C17013 cpd19222 MNXM64618 Nigakilactone C Nigakilactone C C24H34O7 434 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@H]1[C@H](C)[C@@H]2CC(=O)O[C@H]3[C@@]2([C@H]([C@@H]1OC(=O)C)[C@]1(C)[C@@H](C3)[C@H](C)C=C(C1=O)OC)C JFFUKRBVELYCPJ-FIKFPIMESA-N 80871 InChI=1S/C24H34O7/c1-11-8-16(28-6)22(27)24(5)14(11)9-17-23(4)15(10-18(26)31-17)12(2)19(29-7)20(21(23)24)30-13(3)25/h8,11-12,14-15,17,19-21H,9-10H2,1-7H3/t11-,12-,14+,15+,17-,19+,20-,21+,23-,24+/m1/s1 C17029 cpd19223 MNXM82625 Spirolaurenone Spirolaurenone C15H23BrO 299 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)[C@@H]1CC[C@]2(C1)C(=CC[C@H](C2(C)C)Br)C BLWJAUBTYPWLDO-NFAWXSAZSA-N InChI=1S/C15H23BrO/c1-10-5-6-13(16)14(3,4)15(10)8-7-12(9-15)11(2)17/h5,12-13H,6-9H2,1-4H3/t12-,13-,15+/m1/s1 C17114 cpd19224 MNXM64589 Nidificene Nidificene C15H23Br2Cl 398 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C1CC[C@@H](C([C@@]21CC[C@]([C@H](C2)Br)(C)Cl)(C)C)Br REKADLCYCOKRRC-JURCDPSOSA-N InChI=1S/C15H23Br2Cl/c1-10-5-6-11(16)13(2,3)15(10)8-7-14(4,18)12(17)9-15/h11-12H,1,5-9H2,2-4H3/t11-,12-,14-,15-/m0/s1 C17116 cpd19225 MNXM64590 Nidifidienol Nidifidienol C15H22BrClO 333 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@](C)(Cl)[C@H](C[C@]21C(=C)CC=CC2(C)C)Br QSMNBYDYMWRZTN-NZBPQXDJSA-N InChI=1S/C15H22BrClO/c1-10-6-5-7-13(2,3)15(10)8-11(16)14(4,17)9-12(15)18/h5,7,11-12,18H,1,6,8-9H2,2-4H3/t11-,12-,14-,15+/m0/s1 C17117 cpd19226 MNXM51903 Elatol Elatol C15H22BrClO 333 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC(=C)[C@@]2(C([C@H]1Br)(C)C)CCC(=C(C2)Cl)C HZKGRCIKQBHSNA-KCQAQPDRSA-N InChI=1S/C15H22BrClO/c1-9-5-6-15(8-11(9)17)10(2)7-12(18)13(16)14(15,3)4/h12-13,18H,2,5-8H2,1,3-4H3/t12-,13-,15+/m0/s1 C17118 cpd19227 MNXM65244 Obtusol Obtusol C15H23Br2ClO 414 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1CC(=C)[C@]2(C([C@@H]1Br)(C)C)CC[C@]([CH](C2)Cl)(C)Br JPQFUHCOKXIWBB-SUWDNJBVSA-N InChI=1S/C15H23Br2ClO/c1-9-7-10(19)12(16)13(2,3)15(9)6-5-14(4,17)11(18)8-15/h10-12,19H,1,5-8H2,2-4H3/t10-,11?,12-,14+,15+/m1/s1 C17121 cpd19228 MNXM78027 Prepacifenol epoxide Prepacifenol epoxide C15H21Br2ClO3 444 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Br[C@H]1C[C@@]2([C@H](C[C@]1(C)Cl)O)[C@]1(C)O[C@@H]1[C@@H]1[C@@](C2(C)C)(Br)O1 AHEAISCIGHPMGI-WJZNTHCVSA-N InChI=1S/C15H21Br2ClO3/c1-11(2)14(5-7(16)12(3,18)6-8(14)19)13(4)9(20-13)10-15(11,17)21-10/h7-10,19H,5-6H2,1-4H3/t7-,8-,9+,10+,12-,13+,14-,15+/m0/s1 C17127 cpd19229 MNXM42413 Aplysin Aplysin C15H19BrO 295 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Brc1cc2c(cc1C)O[C@@]1([C@@]2(C)CC[C@@H]1C)C AZMIIVUEOLBHBL-LKTVYLICSA-N InChI=1S/C15H19BrO/c1-9-7-13-11(8-12(9)16)14(3)6-5-10(2)15(14,4)17-13/h7-8,10H,5-6H2,1-4H3/t10-,14-,15-/m0/s1 C17132 cpd19230 MNXM53362 Filiformin Filiformin C15H19BrO 295 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Brc1cc2c(cc1C)O[C@@]1([C@@H]([C@@]2(C)CC1)C)C KUYRIOUUTKXVSM-VQISRLSMSA-N InChI=1S/C15H19BrO/c1-9-7-13-11(8-12(9)16)14(3)5-6-15(4,17-13)10(14)2/h7-8,10H,5-6H2,1-4H3/t10-,14+,15-/m0/s1 C17133 cpd19231 MNXM53363 Filiforminol Filiforminol C15H19BrO2 311 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@]12CC[C@]([C@H]2C)(c2c(O1)cc(C)c(c2)Br)C HEDUCRHYGUKWLO-COLVAYQJSA-N InChI=1S/C15H19BrO2/c1-9-6-13-11(7-12(9)16)14(3)4-5-15(8-17,18-13)10(14)2/h6-7,10,17H,4-5,8H2,1-3H3/t10-,14+,15+/m0/s1 C17135 cpd19232 MNXM106082 Laurinterol Laurinterol C15H19BrO 295 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc(C)c(cc1[C@]1(C)CC[C@H]2[C@]1(C)C2)Br UGGAHNIITODSKB-ONERCXAPSA-N 66555 InChI=1S/C15H19BrO/c1-9-6-13(17)11(7-12(9)16)14(2)5-4-10-8-15(10,14)3/h6-7,10,17H,4-5,8H2,1-3H3/t10-,14+,15+/m1/s1 C17136 cpd19233 MNXM106446 Manoalide Manoalide C25H35O5 415 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1OC(=O)[CH](C1)[C@H]1CC=C([C@@H](O1)O)CC/C=C(/CCC1=C(C)CCCC1(C)C)\C VGSYIWIYEFTJEM-MDXPJWGDSA-N 66666 InChI=1S/C25H35O5/c1-16(10-12-20-17(2)8-6-14-25(20,3)4)7-5-9-18-11-13-21(29-23(18)27)19-15-22(26)30-24(19)28/h7,11,15,21,23,27-28H,5-6,8-10,12-14H2,1-4H3/q-1/b16-7+/t21-,23-/m1/s1 C17156 cpd19234 MNXM42414 Aplysinal Aplysinal C15H17BrO2 309 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[C@]12Oc3c([C@]2(C)CC[C@@H]1C)cc(c(c3)C)Br VRWMUPPZOHFLPX-LKTVYLICSA-N InChI=1S/C15H17BrO2/c1-9-6-13-11(7-12(9)16)14(3)5-4-10(2)15(14,8-17)18-13/h6-8,10H,4-5H2,1-3H3/t10-,14-,15-/m0/s1 C17177 cpd19235 MNXM44174 beta-Snyderol beta-Snyderol C15H25BrO 301 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC(CC[C@@H]1C(=C)CC[C@H](C1(C)C)Br)(O)C DDROGZIGNULDJY-HCYNLOQUSA-N InChI=1S/C15H25BrO/c1-6-15(5,17)10-9-12-11(2)7-8-13(16)14(12,3)4/h6,12-13,17H,1-2,7-10H2,3-5H3/t12-,13-,15?/m1/s1 C17179 cpd19236 MNXM59234 Kylinone Kylinone C15H21Br2ClO 412 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@@H]1C=C(Br)C([C@]2(C1=O)CC[C@@]([C@@H](C2)Br)(C)Cl)(C)C HMWLZIQJSYGFHO-NZQZLILVSA-N InChI=1S/C15H21Br2ClO/c1-9-7-10(16)13(2,3)15(12(9)19)6-5-14(4,18)11(17)8-15/h7,9,11H,5-6,8H2,1-4H3/t9-,11-,14-,15-/m1/s1 C17181 cpd19237 MNXM80868 Rhodolaureol Rhodolaureol C15H22BrClO 333 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC2=C[C@]3(C)CC[C@@]2(C([C@H]1Br)(C)C)C[C@@H]3Cl GERMJTUOMAFORB-ZCRGAIPPSA-N InChI=1S/C15H22BrClO/c1-13(2)12(16)10(18)6-9-7-14(3)4-5-15(9,13)8-11(14)17/h7,10-12,18H,4-6,8H2,1-3H3/t10-,11-,12-,14-,15+/m0/s1 C17184 cpd19238 MNXM56240 Heterocladol Heterocladol C15H26BrClO 337 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC([C@H]1CC[C@]2([C@H]([C@@H]1Cl)[C@](C)(O)CC[C@@H]2Br)C)C SEHJXVSWIARHOZ-ARSDKDGVSA-N InChI=1S/C15H26BrClO/c1-9(2)10-5-7-14(3)11(16)6-8-15(4,18)13(14)12(10)17/h9-13,18H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,15-/m1/s1 C17193 cpd19239 MNXM64424 Neosaxitoxin Neosaxitoxin C10H19N7O5 315 ModelSEED 2 1 0 null 0 10000000 10000000 null null null NC(=O)OC[C@@H]1N(O)C(=[N+]2[C@@]3([C@H]1NC(=[NH2+])N3)C(O)(O)CC2)N PPEKGEBBBBNZKS-HGRQIUPRSA-P HMDB29369 InChI=1S/C10H17N7O5/c11-6-14-5-4(3-22-8(13)18)17(21)7(12)16-2-1-9(19,20)10(5,16)15-6/h4-5,12,19-21H,1-3H2,(H2,13,18)(H3,11,14,15)/p+2/t4-,5-,10-/m0/s1 C17208 cpd19240 MNXM2828 Guanidine Guanidine CH6N3 59 ModelSEED 1 1 0 null 0 10000000 10000000 null null null NC(=[NH2+])N ZRALSGWEFCBTJO-UHFFFAOYSA-O HMDB01842 30087;42820;24435;42816;616459 InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)/p+1 C17349 CPD-13517;CPD0-1470 cpd19241 MNXM1721 all-trans-Decaprenyl diphosphate all-trans-Decaprenyl diphosphate C50H82O7P2 858 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(OP(=O)(O)[O-])[O-])/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C FSCYHDCTHRVSKN-CMVHWAPMSA-K HMDB59616 2162214 18239;10543;12808;23654;53043;58418;60721;61011;81671;87356 InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+ C04509;C17432;C18321 decdp CPD-11984;CPD-9452;CPD-9610 cpd19242 MNXM107523 Paeoniflorigenone Paeoniflorigenone C17H18O6 318 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(c1ccccc1)OC[C@@H]1[C@H]2O[C@@]3([C@](O2)(C[C@H]1C(=O)C3)O)C BANPEMKDTXIFRE-LQPBRMSDSA-N 132788;69582 InChI=1S/C17H18O6/c1-16-8-13(18)11-7-17(16,20)23-15(22-16)12(11)9-21-14(19)10-5-3-2-4-6-10/h2-6,11-12,15,20H,7-9H2,1H3/t11-,12-,15+,16+,17-/m1/s1 C17453 cpd19243 MNXM40536 Albiflorin Albiflorin C23H28O11 480 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@@]3(COC(=O)c3ccccc3)C(=O)O[C@@]2(C)C[C@H]4O)[C@@H]([C@H]([C@@H]1O)O)O QQUHMASGPODSIW-ICECTASOSA-N 132793 InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12-,13+,14+,15+,16-,17+,19-,21-,22-,23-/m0/s1 C17457 cpd19244 MNXM57126 Ignavine Ignavine C27H32NO5 449 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C=C1[C@H]2C[C@H]3C4([C@@H]1O)[C@](C2)(O)[C@]12[CH]3[NH+]3[C@@H](C4)[C@@H]2[C@](C3)([C@H]([C@@H](C1)OC(=O)c1ccccc1)O)C FOIZZXKAYVIZQC-HHNXWBSMSA-O InChI=1S/C27H31NO5/c1-13-15-8-16-20-26-11-18(33-23(31)14-6-4-3-5-7-14)22(30)24(2)12-28(20)17(19(24)26)10-25(16,21(13)29)27(26,32)9-15/h3-7,15-22,29-30,32H,1,8-12H2,2H3/p+1/t15-,16+,17-,18+,19+,20?,21+,22-,24-,25?,26+,27-/m0/s1 C17485 cpd19245 MNXM89653 di-trans,poly-cis-Undecaprenyl phosphate di-trans,poly-cis-Undecaprenyl phosphate C55H89O4P 846 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])[O-])/C)/C)/C)/C)/C)/CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C UFPHFKCTOZIAFY-NTDVEAECSA-L 60392;60468 InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C17556 CPD-9646 cpd19246 MNXM3974 di-trans,poly-cis-Undecaprenol di-trans,poly-cis-Undecaprenol C55H90O 766 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C TXKJNHBRVLCYFX-NTDVEAECSA-N 61216;81181 InChI=1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C17558 CPD-9647 cpd19247 MNXM3385 Catechin Catechin C15H14O6 290 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc2O[CH](c3ccc(c(c3)O)O)[CH](Cc2c(c1)O)O PFTAWBLQPZVEMU-DZGCQCFKSA-N HMDB02780;HMDB37953 15600;10862;18;18443;33992 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 C06562;C14079;C17590 CPD-19097;CPD-1961 cpd19248 MNXM55911 Handelin Handelin C32H40O8 552 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)O[C@H]1C[C@@](C)(O)[C@H]2[C@@H]([C@@H]3[C@@H]1[C@]1(C[C@]45[C@@H]([C@@]1(C)C=C4)[C@@H]1OC(=O)C(=C)[C@@H]1CC[C@@]5(C)O)C(=O)O3)C(=CC2)C SZQWAXGDCUONOB-RJRCOPBWSA-N InChI=1S/C32H40O8/c1-15-7-8-19-21(15)24-22(20(38-17(3)33)13-29(19,5)36)32(27(35)40-24)14-31-12-11-28(32,4)25(31)23-18(9-10-30(31,6)37)16(2)26(34)39-23/h7,11-12,18-25,36-37H,2,8-10,13-14H2,1,3-6H3/t18-,19+,20-,21-,22+,23+,24+,25+,28+,29+,30+,31-,32+/m0/s1 C17613 cpd19249 MNXM169486 (-)-Pulegone (-)-Pulegone C10H16O 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H]1CCC(=C(C)C)C(=O)C1 NZGWDASTMWDZIW-QMMMGPOBSA-N 81226 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m0/s1 C17623 cpd19250 MNXM21146 Prenol pyrophosphate Prenol pyrophosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C17627 cpd19251 MNXM496897 C17628 C17628 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd19252 MNXM46846 Cinncassiol B Cinncassiol B C20H32O8 400 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]([C@@]1(O)C[C@@]2([C@@]3([C@@]1(C)[C@]1(O)C[C@@]2(C)[C@@]2([C@]3(O1)[C@H](O)[C@H](CC2)C)O)O)O)C LIGPZBKBGCJTGC-VSDDQSBZSA-N InChI=1S/C20H32O8/c1-10-5-6-16(24)13(3)8-18(26)14(4)15(23,11(2)7-21)9-17(13,25)20(14,27)19(16,28-18)12(10)22/h10-12,21-27H,5-9H2,1-4H3/t10-,11?,12+,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1 C17648 cpd19253 MNXM52931 Eudesobovatol B Eudesobovatol B C33H44O4 504 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CCc1cc(Oc2ccc(cc2)CC=C)c(c(c1)O)O[C@]1(C)CCC[C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C AGBYBGPUAJZWDY-CLRSYFRZSA-N InChI=1S/C33H44O4/c1-7-10-23-12-14-26(15-13-23)36-28-21-24(11-8-2)20-27(34)30(28)37-33(6)18-9-17-32(5)19-16-25(22-29(32)33)31(3,4)35/h7-8,12-15,20-21,25,29,34-35H,1-2,9-11,16-19,22H2,3-6H3/t25-,29-,32-,33-/m1/s1 C17677 cpd19254 MNXM108785 Senegin III Senegin III C75H111O35 1572 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1ccc(cc1)/C=C/C(=O)O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)CO)(C)CC[C@@H]1[C@]3(C)C[C@@H]([C@@H]([C@@]1(C)C(=O)[O-])O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)(C)C QSTBHNPMHXYCII-KJCIHCEPSA-M 66469 InChI=1S/C75H112O35/c1-30-44(81)48(85)53(90)63(99-30)107-59-58(105-43(80)17-12-33-10-13-34(97-9)14-11-33)32(3)101-67(60(59)108-64-56(93)51(88)57(31(2)100-64)106-62-52(89)47(84)40(28-98-62)104-65-54(91)49(86)45(82)38(26-76)102-65)110-69(96)74-21-20-70(4,5)24-36(74)35-15-16-41-71(6)25-37(79)61(109-66-55(92)50(87)46(83)39(27-77)103-66)73(8,68(94)95)42(71)18-19-72(41,7)75(35,29-78)23-22-74/h10-15,17,30-32,36-42,44-67,76-79,81-93H,16,18-29H2,1-9H3,(H,94,95)/p-1/b17-12+/t30-,31-,32+,36-,37-,38+,39+,40+,41+,42+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53+,54+,55+,56+,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-,67-,71+,72+,73-,74-,75-/m0/s1 C17760 cpd19255 MNXM81860 Senegin IV Senegin IV C81H121O39 1718 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1ccc(cc1)/C=C/C(=O)O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)CO)(C)CC[C@@H]1[C@]3(C)C[C@@H]([C@@H]([C@@]1(C)C(=O)[O-])O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)(C)C ARSZFSLDAVWWJY-OKMFKZBXSA-M InChI=1S/C81H122O39/c1-31-46(87)51(92)56(97)68(107-31)116-63-60(101)72(109-33(3)61(63)115-67-55(96)50(91)42(29-106-67)113-70-58(99)53(94)48(89)40(27-82)111-70)118-65-64(117-69-57(98)52(93)47(88)32(2)108-69)62(114-45(86)18-13-35-11-14-36(105-10)15-12-35)34(4)110-73(65)120-75(104)80-22-21-76(5,6)25-38(80)37-16-17-43-77(7)26-39(85)66(119-71-59(100)54(95)49(90)41(28-83)112-71)79(9,74(102)103)44(77)19-20-78(43,8)81(37,30-84)24-23-80/h11-16,18,31-34,38-44,46-73,82-85,87-101H,17,19-30H2,1-10H3,(H,102,103)/p-1/b18-13+/t31-,32-,33-,34+,38-,39-,40+,41+,42+,43+,44+,46-,47-,48-,49+,50-,51+,52+,53-,54-,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,73-,77+,78+,79-,80-,81-/m0/s1 C17761 cpd19256 MNXM56638 Homoplantaginin Homoplantaginin C22H22O11 462 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2OC)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O GCLAFEGUXXHIFT-IWLDQSELSA-N InChI=1S/C22H22O11/c1-30-21-14(32-22-20(29)19(28)17(26)15(8-23)33-22)7-13-16(18(21)27)11(25)6-12(31-13)9-2-4-10(24)5-3-9/h2-7,15,17,19-20,22-24,26-29H,8H2,1H3/t15-,17-,19+,20-,22-/m1/s1 C17762 cpd19257 MNXM38799 6-Hydroxyluteolin 7-glucoside 6-Hydroxyluteolin 7-glucoside C21H20O12 464 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O HYPKUHLLPBGDLF-IAAKTDFRSA-N InChI=1S/C21H20O12/c22-6-14-17(27)19(29)20(30)21(33-14)32-13-5-12-15(18(28)16(13)26)10(25)4-11(31-12)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21-/m1/s1 C17763 cpd19258 MNXM47577 Condurangogenin C Condurangogenin C C32H44O7 540 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2[C@H](OC(=O)C)[C@@H](OC(=O)/C=C/c2ccccc2)[C@]2([C@]1(O)CC[C@@H]2[CH](O)C)C)C NUPFZNSJJIZBGR-DSXGPZHDSA-N InChI=1S/C32H44O7/c1-19(33)24-15-17-32(37)25-12-11-22-18-23(35)14-16-30(22,3)27(25)28(38-20(2)34)29(31(24,32)4)39-26(36)13-10-21-8-6-5-7-9-21/h5-10,13,19,22-25,27-29,33,35,37H,11-12,14-18H2,1-4H3/b13-10+/t19?,22-,23-,24+,25+,27+,28-,29+,30-,31-,32-/m0/s1 C17766 cpd19259 MNXM47576 Condurangogenin A Condurangogenin A C32H42O7 538 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2[C@H](OC(=O)C)[C@@H](OC(=O)/C=C/c2ccccc2)[C@]2([C@]1(O)CC[C@@H]2C(=O)C)C)C SGDAJMSNTKLPML-SKMKETMKSA-N InChI=1S/C32H42O7/c1-19(33)24-15-17-32(37)25-12-11-22-18-23(35)14-16-30(22,3)27(25)28(38-20(2)34)29(31(24,32)4)39-26(36)13-10-21-8-6-5-7-9-21/h5-10,13,22-25,27-29,35,37H,11-12,14-18H2,1-4H3/b13-10+/t22-,23-,24+,25+,27+,28-,29+,30-,31-,32-/m0/s1 C17767 cpd19260 MNXM47574 Condurango glycoside A0 Condurango glycoside A0 C59H88O22 1148 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3[C@H](OC(=O)C)[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3([C@]2(O)CC[C@@H]3C(=O)C)C)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C HZQLSCOFJKYUJZ-YHTZNGRXSA-N InChI=1S/C59H88O22/c1-28(61)36-21-23-59(68)37-18-17-34-24-35(20-22-57(34,6)44(37)52(75-32(5)62)54(58(36,59)7)78-41(63)19-16-33-14-12-11-13-15-33)76-42-25-38(69-8)49(29(2)72-42)79-43-26-39(70-9)50(30(3)73-43)80-56-48(67)53(71-10)51(31(4)74-56)81-55-47(66)46(65)45(64)40(27-60)77-55/h11-16,19,29-31,34-40,42-56,60,64-68H,17-18,20-27H2,1-10H3/b19-16+/t29-,30-,31-,34+,35+,36-,37-,38+,39-,40-,42+,43+,44-,45-,46+,47-,48-,49-,50-,51-,52+,53+,54-,55+,56+,57+,58+,59+/m1/s1 C17768 cpd19261 MNXM47575 Condurango glycoside C Condurango glycoside C C53H80O17 988 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3[C@H](OC(=O)C)[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3([C@]2(O)CC[C@@H]3[CH](O)C)C)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O)C IKKHGFKXLCWNTF-VSAWNDJUSA-N InChI=1S/C53H80O17/c1-27(54)35-21-23-53(59)36-18-17-33-24-34(20-22-51(33,6)42(36)47(66-31(5)55)49(52(35,53)7)68-39(56)19-16-32-14-12-11-13-15-32)67-40-25-37(60-8)45(29(3)63-40)69-41-26-38(61-9)46(30(4)64-41)70-50-44(58)48(62-10)43(57)28(2)65-50/h11-16,19,27-30,33-38,40-50,54,57-59H,17-18,20-26H2,1-10H3/b19-16+/t27?,28-,29-,30-,33+,34+,35-,36-,37+,38-,40+,41+,42-,43-,44-,45-,46-,47+,48-,49-,50+,51+,52+,53+/m1/s1 C17769 cpd19262 MNXM48071 Cycloaraloside C Cycloaraloside C C41H68O14 784 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H](C2(C)C)[C@@H](O)C[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO DMAOFWOOOIHKPU-NNGAJOSASA-N InChI=1S/C41H68O14/c1-34(2)24(53-32-28(27(47)26(46)22(16-42)52-32)54-33-31(48)41(50,18-43)19-51-33)9-11-40-17-39(40)13-12-36(5)30(38(7)10-8-25(55-38)35(3,4)49)21(45)15-37(36,6)23(39)14-20(44)29(34)40/h20-33,42-50H,8-19H2,1-7H3/t20-,21-,22+,23-,24-,25-,26+,27-,28+,29-,30-,31-,32-,33-,36+,37-,38+,39-,40+,41+/m0/s1 C17791 cpd19263 MNXM48072 Cycloaraloside F Cycloaraloside F C47H78O19 946 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H](C2(C)C)[C@@H](O)C[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@]2(C)CC[C@H](O2)C(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO YRRJXVAUNQTHBA-AHHXIVGRSA-N InChI=1S/C47H78O19/c1-40(2)26(63-38-33(31(56)29(54)24(17-49)62-38)64-39-36(58)47(59,19-50)20-60-39)9-11-46-18-45(46)13-12-42(5)35(22(52)15-43(42,6)25(45)14-21(51)34(40)46)44(7)10-8-27(65-44)41(3,4)66-37-32(57)30(55)28(53)23(16-48)61-37/h21-39,48-59H,8-20H2,1-7H3/t21-,22-,23+,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,34-,35-,36-,37-,38-,39-,42+,43-,44+,45-,46+,47+/m0/s1 C17792 cpd19264 MNXM57808 Isoastragaloside I Isoastragaloside I C45H72O16 868 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2C[C@H]3[C@]4(C)C[C@@H]([C@@H]([C@@]4(C)CC[C@]43[C@@]3([C@@H]2C(C)(C)[C@H](CC3)O[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)C)O)OC(=O)C)C4)[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O HVPKALQHGQMJER-XOUPSZAESA-N InChI=1S/C45H72O16/c1-21(47)56-26-19-55-38(34(31(26)51)57-22(2)48)60-28-11-13-45-20-44(45)15-14-41(7)35(43(9)12-10-29(61-43)40(5,6)54)23(49)17-42(41,8)27(44)16-24(36(45)39(28,3)4)58-37-33(53)32(52)30(50)25(18-46)59-37/h23-38,46,49-54H,10-20H2,1-9H3/t23-,24-,25+,26+,27-,28-,29-,30+,31-,32-,33+,34+,35-,36-,37+,38-,41+,42-,43+,44-,45+/m0/s1 C17793 cpd19265 MNXM57809 Isoastragaloside II Isoastragaloside II C43H70O15 826 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@]4([C@@]5([C@@H]2C(C)(C)[C@H](CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)OC(=O)C)O)C4)CC[C@]2([C@@]3(C)C[C@@H]([C@@H]2[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O SMZYCXAYGPGYRS-NGTUZWGPSA-N InChI=1S/C43H70O15/c1-20(45)54-32-22(47)18-53-35(31(32)51)57-26-10-12-43-19-42(43)14-13-39(6)33(41(8)11-9-27(58-41)38(4,5)52)21(46)16-40(39,7)25(42)15-23(34(43)37(26,2)3)55-36-30(50)29(49)28(48)24(17-44)56-36/h21-36,44,46-52H,9-19H2,1-8H3/t21-,22+,23-,24+,25-,26-,27-,28+,29-,30+,31+,32-,33-,34-,35-,36+,39+,40-,41+,42-,43+/m0/s1 C17794 cpd19266 MNXM42878 Astragaloside I Astragaloside I C45H72O16 868 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2C[C@H]3[C@]4(C)C[C@@H]([C@@H]([C@@]4(C)CC[C@]43[C@@]3([C@@H]2C(C)(C)[C@H](CC3)O[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)O)C4)[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O KXHCYYSIAXMSPA-OOCCOBHWSA-N 91024 InChI=1S/C45H72O16/c1-21(47)56-33-24(50)19-55-38(34(33)57-22(2)48)60-28-11-13-45-20-44(45)15-14-41(7)35(43(9)12-10-29(61-43)40(5,6)54)23(49)17-42(41,8)27(44)16-25(36(45)39(28,3)4)58-37-32(53)31(52)30(51)26(18-46)59-37/h23-38,46,49-54H,10-20H2,1-9H3/t23-,24+,25-,26+,27-,28-,29-,30+,31-,32+,33-,34+,35-,36-,37+,38-,41+,42-,43+,44-,45+/m0/s1 C17797 cpd19267 MNXM42879 Astragaloside II Astragaloside II C43H70O15 826 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@]4([C@@]5([C@@H]2C(C)(C)[C@H](CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)C)O)O)C4)CC[C@]2([C@@]3(C)C[C@@H]([C@@H]2[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O AYWNHWGQTMCQIV-PENCHUSISA-N 91026 InChI=1S/C43H70O15/c1-20(45)54-32-28(48)22(47)18-53-36(32)57-26-10-12-43-19-42(43)14-13-39(6)33(41(8)11-9-27(58-41)38(4,5)52)21(46)16-40(39,7)25(42)15-23(34(43)37(26,2)3)55-35-31(51)30(50)29(49)24(17-44)56-35/h21-36,44,46-52H,9-19H2,1-8H3/t21-,22+,23-,24+,25-,26-,27-,28-,29+,30-,31+,32+,33-,34-,35+,36-,39+,40-,41+,42-,43+/m0/s1 C17798 cpd19268 MNXM42881 Astragaloside IV Astragaloside IV C41H68O14 784 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@]4([C@@]5([C@@H]2C(C)(C)[C@H](CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)C4)CC[C@]2([C@@]3(C)C[C@@H]([C@@H]2[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O QMNWISYXSJWHRY-YLNUDOOFSA-N 65457 InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34+,37+,38-,39+,40-,41+/m0/s1 C17799 cpd19269 MNXM42882 Astragaloside V Astragaloside V C47H78O19 946 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O)O[C@H]2CC[C@]34[C@H](C2(C)C)[C@@H](O)C[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@]2(C)CC[C@H](O2)C(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O MZILQGNQYYOFEZ-CYMQOIIDSA-N InChI=1S/C47H78O19/c1-41(2)26(63-40-35(28(53)22(52)18-60-40)64-38-33(58)31(56)29(54)23(16-48)61-38)9-11-47-19-46(47)13-12-43(5)37(21(51)15-44(43,6)25(46)14-20(50)36(41)47)45(7)10-8-27(65-45)42(3,4)66-39-34(59)32(57)30(55)24(17-49)62-39/h20-40,48-59H,8-19H2,1-7H3/t20-,21-,22+,23+,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39-,40-,43+,44-,45+,46-,47+/m0/s1 C17800 cpd19270 MNXM42883 Astragaloside VI Astragaloside VI C47H78O19 946 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2C[C@H]3[C@]4(C)C[C@@H]([C@@H]([C@@]4(C)CC[C@]43[C@@]3([C@@H]2C(C)(C)[C@H](CC3)O[C@@H]2OC[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)C4)[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O FLPVEPQEIRRVKG-SXCMWBRFSA-N InChI=1S/C47H78O19/c1-41(2)26(64-40-35(28(52)21(51)18-60-40)65-39-34(58)32(56)30(54)24(17-49)63-39)9-11-47-19-46(47)13-12-43(5)36(45(7)10-8-27(66-45)42(3,4)59)20(50)15-44(43,6)25(46)14-22(37(41)47)61-38-33(57)31(55)29(53)23(16-48)62-38/h20-40,48-59H,8-19H2,1-7H3/t20-,21+,22-,23+,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34+,35+,36-,37-,38+,39-,40-,43+,44-,45+,46-,47+/m0/s1 C17801 cpd19271 MNXM42884 Astragaloside VII Astragaloside VII C47H78O19 946 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2C[C@H]3[C@]4(C)C[C@@H]([C@@H]([C@@]4(C)CC[C@]43[C@@]3([C@@H]2C(C)(C)[C@H](CC3)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)C4)[C@@]2(C)CC[C@H](O2)C(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O YDELUYNKSQLCJK-WJFBLDTJSA-N InChI=1S/C47H78O19/c1-41(2)26(64-38-33(57)28(52)21(51)18-60-38)9-11-47-19-46(47)13-12-43(5)36(45(7)10-8-27(65-45)42(3,4)66-40-35(59)32(56)30(54)24(17-49)63-40)20(50)15-44(43,6)25(46)14-22(37(41)47)61-39-34(58)31(55)29(53)23(16-48)62-39/h20-40,48-59H,8-19H2,1-7H3/t20-,21+,22-,23+,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,43+,44-,45+,46-,47+/m0/s1 C17802 cpd19272 MNXM47204 Clematichinenoside A Clematichinenoside A C52H84O20 1028 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4OC[C@@H]([C@@H]([C@H]4O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O[C@@H]4OC[C@H]([C@H]([C@H]4O)O)O)O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O JJSJZGSCSPQRQH-MOTOBBMOSA-N InChI=1S/C52H84O20/c1-23-32(56)40(70-42-37(61)33(57)26(54)21-65-42)39(63)44(67-23)71-41-34(58)27(55)22-66-45(41)69-31-12-13-49(6)29(48(31,4)5)11-14-51(8)30(49)10-9-24-25-19-47(2,3)15-17-52(25,18-16-50(24,51)7)46(64)72-43-38(62)36(60)35(59)28(20-53)68-43/h9,23,25-45,53-63H,10-22H2,1-8H3/t23-,25-,26+,27-,28+,29-,30+,31-,32-,33+,34-,35+,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,49-,50+,51+,52-/m0/s1 C17804 cpd19273 MNXM47205 Clematichinenoside B Clematichinenoside B C70H114O35 1514 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(C)CO)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2OC[C@H]([C@H]([C@H]2O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O BCFDXLPPHIQFBU-XJPDAGPNSA-N InChI=1S/C70H114O35/c1-26-38(76)43(81)48(86)58(94-26)101-53-32(21-72)97-60(50(88)45(53)83)102-54-33(22-73)98-61(51(89)46(54)84)105-64(91)70-17-15-65(3,4)19-29(70)28-9-10-36-66(5)13-12-37(67(6,25-74)35(66)11-14-69(36,8)68(28,7)16-18-70)100-63-56(40(78)30(75)23-92-63)104-62-52(90)55(39(77)27(2)95-62)103-57-47(85)42(80)34(24-93-57)99-59-49(87)44(82)41(79)31(20-71)96-59/h9,26-27,29-63,71-90H,10-25H2,1-8H3/t26-,27-,29-,30-,31+,32+,33+,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44-,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57-,58-,59-,60-,61-,62-,63-,66-,67-,68+,69+,70-/m0/s1 C17805 cpd19274 MNXM47206 Clematichinenoside C Clematichinenoside C C70H114O34 1498 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O[C@@H]3OC[C@H]([C@H]([C@H]3O)O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O COIHWEMJSUDENE-AQQAMTNWSA-N InChI=1S/C70H114O34/c1-26-38(74)44(80)49(85)59(94-26)101-54-32(22-72)97-57(52(88)47(54)83)92-24-33-42(78)46(82)51(87)61(99-33)104-64(90)70-18-16-65(3,4)20-29(70)28-10-11-36-67(7)14-13-37(66(5,6)35(67)12-15-69(36,9)68(28,8)17-19-70)100-63-56(40(76)30(73)23-91-63)103-62-53(89)55(39(75)27(2)95-62)102-58-48(84)43(79)34(25-93-58)98-60-50(86)45(81)41(77)31(21-71)96-60/h10,26-27,29-63,71-89H,11-25H2,1-9H3/t26-,27-,29-,30-,31+,32+,33+,34+,35-,36+,37-,38-,39-,40-,41+,42+,43+,44+,45-,46-,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58-,59-,60-,61-,62-,63-,67-,68+,69+,70-/m0/s1 C17806 cpd19275 MNXM56701 Huzhongoside B Huzhongoside B C64H104O29 1336 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H](C5(C)C)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O[C@@H]5O[C@@H](C)[C@@H]([C@H]([C@H]5O)O[C@@H]5OC[C@H]([C@H]([C@H]5O)O)O)O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O GROQHEZXWUJYNW-SBYZPOCPSA-N InChI=1S/C64H104O29/c1-25-36(68)41(73)45(77)54(85-25)90-49-31(21-65)87-52(47(79)43(49)75)84-24-32-40(72)42(74)46(78)55(88-32)93-58(81)64-18-16-59(3,4)20-28(64)27-10-11-34-61(7)14-13-35(60(5,6)33(61)12-15-63(34,9)62(27,8)17-19-64)89-57-51(39(71)30(67)23-83-57)92-56-48(80)50(37(69)26(2)86-56)91-53-44(76)38(70)29(66)22-82-53/h10,25-26,28-57,65-80H,11-24H2,1-9H3/t25-,26-,28-,29+,30-,31+,32+,33-,34+,35-,36-,37-,38+,39-,40+,41+,42-,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,61-,62+,63+,64-/m0/s1 C17807 cpd19276 MNXM40197 Activin A Activin A null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 81351 C17813 cpd19277 MNXM55533 Gomisin B Gomisin B C28H34O9 514 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C(\C(=O)O[C@H]1c2cc(OC)c(c(c2c2c(C[C@@H]([C@]1(C)O)C)cc1c(c2OC)OCO1)OC)OC)/C BKGUPIVDQHHVMV-RZGKOBFOSA-N 81352 InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9-/t15-,26-,28-/m0/s1 C17814 cpd19278 MNXM55534 Gomisin D Gomisin D C28H34O10 530 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(OC)cc2c(c1OC)c1c3cc4c(c1OC[C@H]([C@@](C(=O)O[C@@H]2[C@@](C)(O)[C@H](C3)C)(C)O)C)OCO4 VLLFEMVDMFTBHG-KMIFWYFFSA-N InChI=1S/C28H34O10/c1-13-8-15-9-18-22(37-12-36-18)24-19(15)20-16(10-17(32-5)21(33-6)23(20)34-7)25(27(13,3)30)38-26(29)28(4,31)14(2)11-35-24/h9-10,13-14,25,30-31H,8,11-12H2,1-7H3/t13-,14+,25-,27-,28+/m0/s1 C17816 cpd19279 MNXM55535 Gomisin E Gomisin E C28H34O9 514 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(OC)cc2c(c1OC)c1c3C[C@@H]([C@@H]([C@H]2OC(=O)[C@]([C@@H](COc1c1c(c3)OCO1)C)(C)O)C)C MLGBLGQFPHASJN-RKZUNUFISA-N InChI=1S/C28H34O9/c1-13-8-16-9-19-24(36-12-35-19)26-20(16)21-17(10-18(31-5)23(32-6)25(21)33-7)22(15(13)3)37-27(29)28(4,30)14(2)11-34-26/h9-10,13-15,22,30H,8,11-12H2,1-7H3/t13-,14+,15-,22+,28+/m0/s1 C17817 cpd19280 MNXM55536 Gomisin F Gomisin F C28H34O9 514 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C(\C(=O)O[C@H]1c2cc3OCOc3c(c2c2c(C[C@@H]([C@]1(C)O)C)cc(c(c2OC)OC)OC)OC)/C ZIBVHHLTJKYXEB-RZGKOBFOSA-N InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-19-23(36-13-35-19)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-18(31-5)22(32-6)24(20)33-7/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9-/t15-,26-,28-/m0/s1 C17818 cpd19281 MNXM55537 Gomisin G Gomisin G C30H32O9 536 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c2OCOc2cc2c1c1c(C[C@@H]([C@]([C@H]2OC(=O)c2ccccc2)(C)O)C)cc(c(c1OC)OC)OC OFDWKHIQKPKRKY-DSASHONVSA-N InChI=1S/C30H32O9/c1-16-12-18-13-20(33-3)24(34-4)26(35-5)22(18)23-19(14-21-25(27(23)36-6)38-15-37-21)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28-,30-/m0/s1 C17819 cpd19282 MNXM55538 Gomisin H Gomisin H C23H30O7 418 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(OC)cc2c(c1O)c1c(cc(c(c1OC)OC)OC)C[C@]([C@H](C2)C)(C)O NLJJSPKWNBUDNS-MYODQAERSA-N InChI=1S/C23H30O7/c1-12-8-13-9-15(26-3)20(28-5)19(24)17(13)18-14(11-23(12,2)25)10-16(27-4)21(29-6)22(18)30-7/h9-10,12,24-25H,8,11H2,1-7H3/t12-,23-/m0/s1 C17820 cpd19283 MNXM78363 Protojujuboside A Protojujuboside A C64H106O32 1386 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)CO[C@H]([C@@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC[C@H]4[C@@]3(CO)CC(=O)[C@@H]4[C@](C[C@@H](O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O DAYKIQFQZVAKAA-DJISZYPWSA-N InChI=1S/C64H106O32/c1-24(2)15-26(89-57-50(83)45(78)41(74)32(19-66)91-57)16-63(8,84)37-27-9-10-35-61(6)13-12-36(60(4,5)34(61)11-14-62(35,7)64(27,23-67)17-28(37)68)93-58-53(96-56-49(82)43(76)38(71)25(3)88-56)51(30(70)21-86-58)94-59-52(95-55-47(80)39(72)29(69)20-85-55)46(79)42(75)33(92-59)22-87-54-48(81)44(77)40(73)31(18-65)90-54/h15,25-27,29-59,65-67,69-84H,9-14,16-23H2,1-8H3/t25-,26-,27+,29+,30-,31+,32+,33+,34-,35+,36-,37+,38-,39-,40+,41+,42+,43+,44-,45-,46-,47+,48+,49+,50+,51-,52+,53+,54+,55-,56-,57+,58-,59-,61-,62+,63-,64-/m0/s1 C17828 cpd19284 MNXM78364 Protojujuboside B Protojujuboside B C58H96O27 1224 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(CO)CC(=O)[C@@H]3[C@](C[C@@H](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O JWDBYPGADNNYPU-KRACRRDZSA-N InChI=1S/C58H96O27/c1-23(2)15-25(79-51-45(74)41(70)38(67)30(18-59)80-51)16-57(8,75)35-26-9-10-33-55(6)13-12-34(54(4,5)32(55)11-14-56(33,7)58(26,22-61)17-27(35)62)82-52-48(85-50-44(73)40(69)36(65)24(3)78-50)46(29(64)21-77-52)83-53-47(42(71)39(68)31(19-60)81-53)84-49-43(72)37(66)28(63)20-76-49/h15,24-26,28-53,59-61,63-75H,9-14,16-22H2,1-8H3/t24-,25-,26+,28+,29-,30+,31+,32-,33+,34-,35+,36-,37-,38+,39+,40+,41-,42-,43+,44+,45+,46-,47+,48+,49-,50-,51+,52-,53-,55-,56+,57-,58-/m0/s1 C17829 cpd19285 MNXM78365 Protojujuboside B1 Protojujuboside B1 C58H96O27 1224 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(CO)CC(=O)[C@@H]3[C@](C[C@@H](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O JWDBYPGADNNYPU-HFNHGWQBSA-N InChI=1S/C58H96O27/c1-23(2)15-25(79-51-45(74)41(70)38(67)30(18-59)80-51)16-57(8,75)35-26-9-10-33-55(6)13-12-34(54(4,5)32(55)11-14-56(33,7)58(26,22-61)17-27(35)62)82-52-48(85-50-44(73)40(69)36(65)24(3)78-50)46(29(64)21-77-52)83-53-47(42(71)39(68)31(19-60)81-53)84-49-43(72)37(66)28(63)20-76-49/h15,24-26,28-53,59-61,63-75H,9-14,16-22H2,1-8H3/t24-,25-,26+,28+,29-,30+,31+,32-,33+,34-,35+,36+,37-,38+,39+,40+,41-,42-,43+,44-,45+,46-,47+,48+,49-,50-,51+,52-,53-,55-,56+,57-,58-/m0/s1 C17830 cpd19286 MNXM58561 Jujuboside A Jujuboside A C58H94O26 1206 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)CO[C@H]([C@@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC[C@H]4[C@@]53CO[C@]3(C5)[C@@H]4[C@@](C)(O)C[C@@H](O3)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O KVKRFLVYJLIZFD-OQVAHBRNSA-N InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3/t24-,25-,26+,27+,28-,29+,30+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47-,48+,49-,50-,51-,52-,54-,55+,56-,57-,58-/m0/s1 C17831 cpd19287 MNXM58562 Jujuboside B Jujuboside B C52H84O21 1044 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]42CO[C@]2(C4)[C@@H]3[C@@](C)(O)C[C@@H](O2)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O OAVAUZCEOWCYCC-QEOGCQCLSA-N HMDB35745 InChI=1S/C52H84O21/c1-22(2)15-24-16-50(8,63)42-25-9-10-30-48(6)13-12-31(47(4,5)29(48)11-14-49(30,7)51(25)20-52(42,73-24)66-21-51)69-45-41(72-44-38(62)35(59)32(56)23(3)67-44)39(27(55)19-65-45)70-46-40(36(60)34(58)28(17-53)68-46)71-43-37(61)33(57)26(54)18-64-43/h15,23-46,53-63H,9-14,16-21H2,1-8H3/t23-,24-,25+,26+,27-,28+,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,39-,40+,41+,42-,43-,44-,45-,46-,48-,49+,50-,51-,52-/m0/s1 C17832 cpd19288 MNXM58563 Jujuboside C Jujuboside C C59H96O27 1236 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O)CO[C@H]([C@@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC[C@H]4[C@@]53CO[C@]3(C5)[C@@H]4[C@@](C)(O)C[C@@H](O3)C=C(C)C)C)C)O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O GZXHBOYNBUVMSN-YHGAVMBVSA-N HMDB32780 InChI=1S/C59H96O27/c1-23(2)15-25-16-57(8,74)48-26-9-10-32-55(6)13-12-33(54(4,5)31(55)11-14-56(32,7)58(26)21-59(48,86-25)77-22-58)82-52-47(85-50-43(72)38(67)34(63)24(3)78-50)45(27(62)19-75-52)83-53-46(84-51-44(73)40(69)36(65)29(18-61)80-51)41(70)37(66)30(81-53)20-76-49-42(71)39(68)35(64)28(17-60)79-49/h15,24-53,60-74H,9-14,16-22H2,1-8H3/t24-,25-,26+,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,37+,38+,39-,40-,41-,42+,43+,44+,45-,46+,47+,48-,49+,50-,51-,52-,53-,55-,56+,57-,58-,59-/m0/s1 C17833 cpd19289 MNXM82590 Spinosin Spinosin C28H32O15 608 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O VGGSULWDCMWZPO-ODEMIOGVSA-M 81360 InChI=1S/C28H32O15/c1-39-14-7-15-18(12(32)6-13(40-15)10-2-4-11(31)5-3-10)22(35)19(14)26-27(24(37)21(34)16(8-29)41-26)43-28-25(38)23(36)20(33)17(9-30)42-28/h2-7,16-17,20-21,23-31,33-38H,8-9H2,1H3/p-1/t16-,17-,20-,21-,23+,24+,25-,26+,27-,28+/m1/s1 C17834 cpd19290 MNXM83189 Swertisin Swertisin C22H22O10 446 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O ABRULANJVVJLFI-DGHBBABESA-M 131838 InChI=1S/C22H22O10/c1-30-13-7-14-16(11(25)6-12(31-14)9-2-4-10(24)5-3-9)19(27)17(13)22-21(29)20(28)18(26)15(8-23)32-22/h2-7,15,18,20-24,26-29H,8H2,1H3/p-1/t15-,18-,20+,21-,22+/m1/s1 C17835 cpd19291 MNXM38431 6''-Feruloylspinosin 6''-Feruloylspinosin C38H40O18 784 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O WZAXZHIVHPRTIU-IHIXZLSHSA-M InChI=1S/C38H40O18/c1-50-22-11-16(3-9-19(22)41)4-10-27(43)52-15-26-31(45)33(47)35(49)38(55-26)56-37-34(48)30(44)25(14-39)54-36(37)29-23(51-2)13-24-28(32(29)46)20(42)12-21(53-24)17-5-7-18(40)8-6-17/h3-13,25-26,30-31,33-41,44-49H,14-15H2,1-2H3/p-1/b10-4+/t25-,26-,30-,31-,33+,34+,35-,36+,37-,38+/m1/s1 C17836 cpd19292 MNXM58338 Isospinosin Isospinosin C28H32O15 608 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(OC)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O XSAFLFYGYGKUKQ-QGTQAJIUSA-M InChI=1S/C28H32O15/c1-39-15-7-13(33)18-12(32)6-14(10-2-4-11(31)5-3-10)40-25(18)19(15)26-27(23(37)21(35)16(8-29)41-26)43-28-24(38)22(36)20(34)17(9-30)42-28/h2-7,16-17,20-24,26-31,33-38H,8-9H2,1H3/p-1/t16-,17-,20-,21-,22+,23+,24-,26+,27-,28+/m1/s1 C17837 cpd19293 MNXM88940 Visamminol Visamminol C15H16O5 276 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc(=O)c2c(o1)cc1c(c2O)C[CH](O1)C(O)(C)C LJSWMDKKEBOERP-UHFFFAOYSA-N InChI=1S/C15H16O5/c1-7-4-9(16)13-11(19-7)6-10-8(14(13)17)5-12(20-10)15(2,3)18/h4,6,12,17-18H,5H2,1-3H3 C17838 cpd19294 MNXM83679 Terrestriamide Terrestriamide C18H17NO5 327 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(/C=C/C(=O)NCC(=O)c2ccc(cc2)O)ccc1O QIPDEXHJCVHMKQ-YCRREMRBSA-N InChI=1S/C18H17NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,20-21H,11H2,1H3,(H,19,23)/b9-3+ C17839 cpd19295 MNXM48685 Dahurinol Dahurinol C30H48O5 488 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@@H]1C[C@@H](O[C@@H]2[C@H]1[C@@]1(C)CC[C@@]34[C@H]([C@@]1(C2=O)C)CC[C@@H]1[C@]4(C3)CC[C@@H](C1(C)C)O)[C@H](C(O)(C)C)O TVFYDIBVHPZYML-PIHBKODKSA-N InChI=1S/C30H48O5/c1-16-14-17(23(32)26(4,5)34)35-22-21(16)27(6)12-13-30-15-29(30)11-10-20(31)25(2,3)18(29)8-9-19(30)28(27,7)24(22)33/h16-23,31-32,34H,8-15H2,1-7H3/t16-,17-,18+,19+,20+,21+,22-,23-,27-,28-,29-,30+/m1/s1 C17841 cpd19296 MNXM40021 Acerinol Acerinol C30H46O5 486 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@@H]1C[C@H]2O[C@@]3([C@H]1[C@@]1(C)CCC4=C([C@@]1([C@H]3O)C)CC[C@@H]1[C@@]3(C4)CC[C@H](O3)C1(C)C)O[C@@H]2C(O)(C)C QSMBCFYTBUXTGE-OZOOACSHSA-N InChI=1S/C30H46O5/c1-16-14-19-23(26(4,5)32)35-30(33-19)22(16)27(6)12-10-17-15-29-13-11-21(34-29)25(2,3)20(29)9-8-18(17)28(27,7)24(30)31/h16,19-24,31-32H,8-15H2,1-7H3/t16-,19-,20+,21+,22-,23+,24-,27-,28-,29+,30+/m1/s1 C17842 cpd19297 MNXM30099 (+)-Demethoxyaschantin (+)-Demethoxyaschantin C21H22O6 370 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(ccc1OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 AWOGQCSIVCQXBT-VUEDXXQZSA-N 133905 InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3/t14-,15-,20+,21+/m0/s1 C17844 cpd19298 MNXM30079 (+)-Aschantin (+)-Aschantin C22H24O7 400 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(cc(c1OC)OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 ONDWGDNAFRAXCN-VUEDXXQZSA-N InChI=1S/C22H24O7/c1-23-18-7-13(8-19(24-2)22(18)25-3)21-15-10-26-20(14(15)9-27-21)12-4-5-16-17(6-12)29-11-28-16/h4-8,14-15,20-21H,9-11H2,1-3H3/t14-,15-,20+,21+/m0/s1 C17845 cpd19299 MNXM40960 alpha-Asaron alpha-Asaron C12H16O3 208 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C/c1cc(OC)c(cc1OC)OC RKFAZBXYICVSKP-AATRIKPKSA-N HMDB31469 78309 InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5+ C17846 cpd19300 MNXM60967 Magnosalin Magnosalin C24H32O6 416 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(OC)c(cc1[C@@H]1[C@H](C)[C@H]([C@H]1c1cc(OC)c(cc1OC)OC)C)OC WCERJEZPIONOJU-LHEXPUQLSA-N 81363 InChI=1S/C24H32O6/c1-13-14(2)24(16-10-20(28-6)22(30-8)12-18(16)26-4)23(13)15-9-19(27-5)21(29-7)11-17(15)25-3/h9-14,23-24H,1-8H3/t13-,14-,23+,24+/m1/s1 C17847 cpd19301 MNXM44328 Biondinin A Biondinin A C21H26O6 374 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]1[CH](OCCCc2c1cc(O)c(c2)OC)c1ccc(c(c1)OC)OC WEHBLBCFYOXDFI-UHFFFAOYSA-N InChI=1S/C21H26O6/c1-24-18-7-6-14(10-20(18)26-3)21-16(12-22)15-11-17(23)19(25-2)9-13(15)5-4-8-27-21/h6-7,9-11,16,21-23H,4-5,8,12H2,1-3H3 C17848 cpd19302 MNXM44329 Biondinin B Biondinin B C22H28O7 404 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]1[CH](CO[CH]1c1ccc(c(c1)OC)OC)[CH](c1ccc(c(c1)OC)OC)O YHXRGUWLQJECEW-UHFFFAOYSA-N InChI=1S/C22H28O7/c1-25-17-7-5-13(9-19(17)27-3)21(24)16-12-29-22(15(16)11-23)14-6-8-18(26-2)20(10-14)28-4/h5-10,15-16,21-24H,11-12H2,1-4H3 C17849 cpd19303 MNXM44330 Biondinin C Biondinin C C19H24O3 300 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(O[C@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C)/C=C/c1ccc(cc1)O QDCGSCBAIQIGDY-SFTFJGOJSA-N InChI=1S/C19H24O3/c1-18(2)14-10-11-19(18,3)16(12-14)22-17(21)9-6-13-4-7-15(20)8-5-13/h4-9,14,16,20H,10-12H2,1-3H3/b9-6+/t14-,16+,19+/m1/s1 C17850 cpd19304 MNXM44331 Biondinin D Biondinin D C19H24O3 300 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C)/C=C\c1ccc(cc1)O QDCGSCBAIQIGDY-RGLYEPCHSA-N InChI=1S/C19H24O3/c1-18(2)14-10-11-19(18,3)16(12-14)22-17(21)9-6-13-4-7-15(20)8-5-13/h4-9,14,16,20H,10-12H2,1-3H3/b9-6-/t14-,16+,19+/m0/s1 C17851 cpd19305 MNXM44332 Biondinin E Biondinin E C23H30O7 418 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]1[CH](CO[CH]1c1ccc(c(c1)OC)OC)[CH](c1ccc(c(c1)OC)OC)OC YXUCYRZBYKYWRG-UHFFFAOYSA-N InChI=1S/C23H30O7/c1-25-18-8-6-14(10-20(18)27-3)22(29-5)17-13-30-23(16(17)12-24)15-7-9-19(26-2)21(11-15)28-4/h6-11,16-17,22-24H,12-13H2,1-5H3 C17852 cpd19306 MNXM81865 Senkyunolide Senkyunolide C12H16O2 192 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCC[C@@H]1OC(=O)C2=C1CCC=C2 ZPIKVDODKLJKIN-NSHDSACASA-N InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1 C17853 cpd19307 MNXM45038 Butylphthalide Butylphthalide C12H14O2 190 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCC[CH]1OC(=O)c2c1cccc2 HJXMNVQARNZTEE-UHFFFAOYSA-N HMDB32064 InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3 C17854 cpd19308 MNXM47590 Coniferyl ferulate Coniferyl ferulate C20H20O6 356 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(/C=C/COC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O PGLIMMMHQDNVRS-YZQQHVNFSA-N InChI=1S/C20H20O6/c1-24-18-12-14(5-8-16(18)21)4-3-11-26-20(23)10-7-15-6-9-17(22)19(13-15)25-2/h3-10,12-13,21-22H,11H2,1-2H3/b4-3+,10-7+ C17855 cpd19309 MNXM42949 Atractylodinol Atractylodinol C13H10O2 198 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC/C=C/C#CC#C/C=C/c1ccco1 JPWHLNBWBPJJJN-PDTNFJSOSA-N InChI=1S/C13H10O2/c14-11-7-5-3-1-2-4-6-9-13-10-8-12-15-13/h5-10,12,14H,11H2/b7-5+,9-6+ C17856 cpd19310 MNXM40082 Acetylatractylodinol Acetylatractylodinol C15H12O3 240 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)OC/C=C/C#CC#C/C=C/c1ccco1 KQELYEKOTPXIHM-NBANWCDVSA-N InChI=1S/C15H12O3/c1-14(16)17-12-8-6-4-2-3-5-7-10-15-11-9-13-18-15/h6-11,13H,12H2,1H3/b8-6+,10-7+ C17857 cpd19311 MNXM42952 Atractyloside A Atractyloside A C21H36O10 448 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC([C@@H]2CC[C@]([C@@H]3[C@@H](C2)[C@](C)(O)C(=O)C3)(O)CO)(C)C)[C@@H]([C@H]([C@@H]1O)O)O QNBLVYVBWDIWDM-BSLJOXIBSA-N InChI=1S/C21H36O10/c1-19(2,31-18-17(27)16(26)15(25)13(8-22)30-18)10-4-5-21(29,9-23)12-7-14(24)20(3,28)11(12)6-10/h10-13,15-18,22-23,25-29H,4-9H2,1-3H3/t10-,11-,12+,13-,15-,16+,17-,18+,20+,21+/m1/s1 C17858 cpd19312 MNXM42953 Atractyloside B Atractyloside B C21H38O10 450 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC([C@@H]2CC[C@]([C@@H]3[C@@H](C2)[C@](C)(O)[C@H](C3)O)(O)CO)(C)C)[C@@H]([C@H]([C@@H]1O)O)O ZQIOVWYOYSNXID-PSWNBIAJSA-N InChI=1S/C21H38O10/c1-19(2,31-18-17(27)16(26)15(25)13(8-22)30-18)10-4-5-21(29,9-23)12-7-14(24)20(3,28)11(12)6-10/h10-18,22-29H,4-9H2,1-3H3/t10-,11-,12+,13-,14+,15-,16+,17-,18+,20+,21+/m1/s1 C17859 cpd19313 MNXM42954 Atractyloside C Atractyloside C C21H36O7 400 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC([C@@H]2CC[C@@]3([C@@H](C2)C(=C)C[C@@H](C3)O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O SJMJJDCFAGFDRH-SZDWJZJPSA-N InChI=1S/C21H36O7/c1-11-7-13(23)9-21(4)6-5-12(8-14(11)21)20(2,3)28-19-18(26)17(25)16(24)15(10-22)27-19/h12-19,22-26H,1,5-10H2,2-4H3/t12-,13+,14+,15-,16-,17+,18-,19+,21+/m1/s1 C17860 cpd19314 MNXM42955 Atractyloside D Atractyloside D C27H46O12 562 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2CC(=C)[C@H]3[C@@](C2)(C)CC[C@H](C3)C(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O UPFPPGMSXLZFBF-YJLZBCFHSA-N InChI=1S/C27H46O12/c1-12-7-14(36-24-22(34)20(32)18(30)16(10-28)37-24)9-27(4)6-5-13(8-15(12)27)26(2,3)39-25-23(35)21(33)19(31)17(11-29)38-25/h13-25,28-35H,1,5-11H2,2-4H3/t13-,14+,15+,16-,17-,18-,19-,20+,21+,22-,23-,24-,25+,27+/m1/s1 C17861 cpd19315 MNXM42956 Atractyloside E Atractyloside E C32H54O16 694 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC([C@@H]2CC[C@@]3([C@@H](C2)C(=C)C[C@@H](C3)O[C@@H]2O[C@H](CO[C@@H]3OC[C@]([C@H]3O)(O)CO)[C@H]([C@@H]([C@H]2O)O)O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O QSTRBHATEJGVOL-VQNZKERUSA-N InChI=1S/C32H54O16/c1-14-7-16(45-27-24(39)23(38)21(36)19(47-27)11-43-29-26(41)32(42,12-34)13-44-29)9-31(4)6-5-15(8-17(14)31)30(2,3)48-28-25(40)22(37)20(35)18(10-33)46-28/h15-29,33-42H,1,5-13H2,2-4H3/t15-,16+,17+,18-,19-,20-,21-,22+,23+,24-,25-,26+,27-,28+,29-,31+,32-/m1/s1 C17862 cpd19316 MNXM42957 Atractyloside F Atractyloside F C37H62O20 826 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](O[C@H]2CC(=C)[C@H]3[C@@](C2)(C)CC[C@H](C3)C(O[C@@H]2O[C@H](CO[C@@H]3OC[C@]([C@H]3O)(O)CO)[C@H]([C@@H]([C@H]2O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O KMAVPTHWZHSHBW-XUEHSJMKSA-N InChI=1S/C37H62O20/c1-16-7-18(54-30-26(44)24(42)22(40)20(55-30)10-50-32-28(46)36(48,12-38)14-52-32)9-35(4)6-5-17(8-19(16)35)34(2,3)57-31-27(45)25(43)23(41)21(56-31)11-51-33-29(47)37(49,13-39)15-53-33/h17-33,38-49H,1,5-15H2,2-4H3/t17-,18+,19+,20-,21-,22-,23-,24+,25+,26-,27-,28+,29+,30-,31+,32-,33-,35+,36-,37-/m1/s1 C17863 cpd19317 MNXM42958 Atractyloside G Atractyloside G C21H36O8 416 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC([C@@H]2CC[C@@]3([C@@H](C2)C(=C)[C@H]([C@@H](C3)O)O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O LDPAVRBHBSJMIE-ZHHGUSBESA-N InChI=1S/C21H36O8/c1-10-12-7-11(5-6-21(12,4)8-13(23)15(10)24)20(2,3)29-19-18(27)17(26)16(25)14(9-22)28-19/h11-19,22-27H,1,5-9H2,2-4H3/t11-,12+,13-,14-,15-,16-,17+,18-,19+,21+/m1/s1 C17864 cpd19318 MNXM42959 Atractyloside H Atractyloside H C32H54O17 710 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC([C@@H]2CC[C@@]3([C@@H](C2)C(=C)[C@H]([C@@H](C3)O[C@@H]2O[C@H](CO[C@@H]3OC[C@]([C@H]3O)(O)CO)[C@H]([C@@H]([C@H]2O)O)O)O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O KEIGCVTZOHQJFD-HTWMAZIOSA-N InChI=1S/C32H54O17/c1-13-15-7-14(30(2,3)49-28-25(41)22(38)20(36)17(9-33)47-28)5-6-31(15,4)8-16(19(13)35)46-27-24(40)23(39)21(37)18(48-27)10-44-29-26(42)32(43,11-34)12-45-29/h14-29,33-43H,1,5-12H2,2-4H3/t14-,15+,16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26+,27-,28+,29-,31+,32-/m1/s1 C17865 cpd19319 MNXM42960 Atractyloside I Atractyloside I C27H44O13 576 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC2=C(C)[C@H]3[C@@](CC2=O)(C)CC[C@H](C3)C(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O XMFJYFXSIKDRHJ-OJGKPVIHSA-N InChI=1S/C27H44O13/c1-11-13-7-12(26(2,3)40-25-22(36)20(34)18(32)16(10-29)38-25)5-6-27(13,4)8-14(30)23(11)39-24-21(35)19(33)17(31)15(9-28)37-24/h12-13,15-22,24-25,28-29,31-36H,5-10H2,1-4H3/t12-,13+,15-,16-,17-,18-,19+,20+,21-,22-,24+,25+,27+/m1/s1 C17866 cpd19320 MNXM48163 Cyclomorusin Cyclomorusin C25H22O6 418 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=C[CH]1Oc2cc(O)ccc2c2c1c(=O)c1c(o2)c2C=CC(Oc2cc1O)(C)C)C GDQXJMLXEYSICD-UHFFFAOYSA-N HMDB30687 132868 InChI=1S/C25H22O6/c1-12(2)9-19-21-22(28)20-16(27)11-18-15(7-8-25(3,4)31-18)23(20)30-24(21)14-6-5-13(26)10-17(14)29-19/h5-11,19,26-27H,1-4H3 C17867 cpd19321 MNXM62562 Morusinol Morusinol C25H26O7 438 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(c(c1)O)c1oc2c3C=CC(Oc3cc(c2c(=O)c1CCC(O)(C)C)O)(C)C AFOKZNPZDXHDHD-UHFFFAOYSA-M HMDB30620 InChI=1S/C25H26O7/c1-24(2,30)9-7-16-21(29)20-18(28)12-19-15(8-10-25(3,4)32-19)23(20)31-22(16)14-6-5-13(26)11-17(14)27/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3/p-1 C17868 cpd19322 MNXM81473 Sanggenon A Sanggenon A C25H24O7 436 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CC[C@@]12Oc3cc4OC(C)(C)C=Cc4c(c3C(=O)[C@@]2(O)Oc2c1ccc(c2)O)O)C WDKDKBZGSVJWSD-JWQCQUIFSA-N InChI=1S/C25H24O7/c1-13(2)7-10-24-16-6-5-14(26)11-18(16)32-25(24,29)22(28)20-19(31-24)12-17-15(21(20)27)8-9-23(3,4)30-17/h5-9,11-12,26-27,29H,10H2,1-4H3/t24-,25-/m1/s1 C17869 cpd19323 MNXM81474 Sanggenon B Sanggenon B C33H30O9 570 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC12Oc3c(C2(O)Oc2c(C1=O)c(O)c(c(c2)O)C1=CC2(C[CH](C1)c1ccc(cc1O2)O)C)ccc(c3)O)C UIIUFSXWGFBRFW-UHFFFAOYSA-N InChI=1S/C33H30O9/c1-16(2)8-9-32-30(38)28-26(42-33(32,39)22-7-5-20(35)12-25(22)41-32)13-23(36)27(29(28)37)18-10-17-14-31(3,15-18)40-24-11-19(34)4-6-21(17)24/h4-8,11-13,15,17,34-37,39H,9-10,14H2,1-3H3 C17870 cpd19324 MNXM81477 Sanggenon E Sanggenon E C45H44O12 776 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC12Oc3c(C2(O)Oc2c(C1=O)c(O)c(c(c2)O)[C@H]1C=C(C)C[C@](C1)(c1ccc(cc1O)O)C(=O)c1ccc(c(c1O)CC=C(C)C)O)ccc(c3)O)C NJQZTHTXKPCAHD-VZJGELHKSA-M InChI=1S/C45H44O12/c1-22(2)6-9-28-32(48)13-10-29(39(28)51)41(53)43(30-11-7-26(46)17-33(30)49)20-24(5)16-25(21-43)37-34(50)19-36-38(40(37)52)42(54)44(15-14-23(3)4)45(55,57-36)31-12-8-27(47)18-35(31)56-44/h6-8,10-14,16-19,25,46-52,55H,9,15,20-21H2,1-5H3/p-1/t25-,43-,44?,45?/m0/s1 C17871 cpd19325 MNXM47716 Corynantheine Corynantheine C22H27N2O3 366 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CO/C=C(\[C@H]1C[C@@H]2[NH+](C[C@@H]1C=C)CCc1c2[nH]c2c1cccc2)/C(=O)OC TZUGIFAYWNNSAO-XPOGPMDLSA-O InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/p+1/b18-13+/t14-,17-,20-/m0/s1 C17872 cpd19326 MNXM46138 2-Hydroxytetracosanoic acid 2-Hydroxytetracosanoic acid C24H47O3 384 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCC[CH](C(=O)[O-])O MSUOLNSQHLHDAS-UHFFFAOYSA-M HMDB39540 61302;76723 InChI=1S/C24H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(25)24(26)27/h23,25H,2-22H2,1H3,(H,26,27)/p-1 C17873 CPD-8472 cpd19327 MNXM88483 Uncaric acid A Uncaric acid A C20H22N2O4 354 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H]1OC=C([C@@H]2[C@@H]1C[NH+]1CCC3([C@@H]1C2)C(=O)Nc1c3cccc1)C(=O)[O-] BLXUPISDXRFTCK-YBVRVHOBSA-N InChI=1S/C20H22N2O4/c1-11-13-9-22-7-6-20(15-4-2-3-5-16(15)21-19(20)25)17(22)8-12(13)14(10-26-11)18(23)24/h2-5,10-13,17H,6-9H2,1H3,(H,21,25)(H,23,24)/t11-,12+,13-,17+,20?/m1/s1 C17874 cpd19328 MNXM81756 Sedanonic acid lactone Sedanonic acid lactone C12H16O2 192 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC/C=C/1\OC(=O)C2=C1CCCC2 YHOZXUUDDDOBKS-FLIBITNWSA-N 133890 InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h8H,2-7H2,1H3/b11-8- C17875 cpd19329 MNXM51106 Dioxation Dioxation C12H26O6P2S4 456 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(S[CH]1OCCO[CH]1SP(=S)(OCC)OCC)OCC VBKKVDGJXVOLNE-UHFFFAOYSA-N 81364 InChI=1S/C12H26O6P2S4/c1-5-15-19(21,16-6-2)23-11-12(14-10-9-13-11)24-20(22,17-7-3)18-8-4/h11-12H,5-10H2,1-4H3 C17877 cpd19330 MNXM52927 Eucommiol Eucommiol C9H16O4 188 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC[C@H]1[C@H](O)CC(=C1CO)CO UALKMMWWGMFYEX-VXNVDRBHSA-N 133889 InChI=1S/C9H16O4/c10-2-1-7-8(5-12)6(4-11)3-9(7)13/h7,9-13H,1-5H2/t7-,9-/m1/s1 C17878 cpd19331 MNXM64626 Nigakinone Nigakinone C15H9N2O3 266 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1c2[nH]ccc3c2n(c(=O)c1=O)c1c3cccc1 PGFKZUOYIFDMQJ-UHFFFAOYSA-M HMDB30228 81365 InChI=1S/C15H10N2O3/c1-20-14-11-12-9(6-7-16-11)8-4-2-3-5-10(8)17(12)15(19)13(14)18/h2-7,18H,1H3/p-1 C17879 cpd19332 MNXM89347 Zhebeinine Zhebeinine C27H46NO3 431 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@H]1[C@H]2C[NH+]2C[C@H](C)CC[C@H]2[C@@]1(C)O)C IUKLSMSEHKDIIP-SWOAVMBCSA-O 81366 InChI=1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3/p+1/t15-,16+,17-,18-,19+,20+,21+,22+,23-,24+,25+,26-,27+/m1/s1 C17881 cpd19333 MNXM73053 Peiminoside Peiminoside C33H56NO8 593 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)[C@@H](O)C[C@@H]2[C@@H]3C[C@@H]3[C@H]2CC[C@H]2[C@H]3C[NH+]3C[C@@H](C)CC[C@H]3[C@@]2(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O HRUKKZDXKJUOSO-ZZKZGCOJSA-O InChI=1S/C33H55NO8/c1-16-4-7-27-33(3,40)22-6-5-18-19(21(22)14-34(27)13-16)11-23-20(18)12-25(36)24-10-17(8-9-32(23,24)2)41-31-30(39)29(38)28(37)26(15-35)42-31/h16-31,35-40H,4-15H2,1-3H3/p+1/t16-,17-,18+,19+,20-,21-,22-,23-,24+,25-,26+,27-,28+,29-,30+,31+,32+,33-/m0/s1 C17882 cpd19334 MNXM10241 4-Vinylguaiacol 4-Vinylguaiacol C9H10O2 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(C=C)ccc1O YOMSJEATGXXYPX-UHFFFAOYSA-N HMDB13744 42438 InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3 C17883 CPD-1072 cpd19335 MNXM36977 3beta-Hydroxyatractylon 3beta-Hydroxyatractylon C15H20O2 232 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C1[C@@H](O)CC[C@]2([C@H]1Cc1c(C)coc1C2)C HNLZDVOBUHDCLO-KCQAQPDRSA-N InChI=1S/C15H20O2/c1-9-8-17-14-7-15(3)5-4-13(16)10(2)12(15)6-11(9)14/h8,12-13,16H,2,4-7H2,1,3H3/t12-,13-,15+/m0/s1 C17884 cpd19336 MNXM42943 Atractylenolide I Atractylenolide I C15H18O2 230 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C1CCC[C@]2([C@H]1CC1=C(C)C(=O)OC1=C2)C ZTVSGQPHMUYCRS-SWLSCSKDSA-N InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h8,12H,1,4-7H2,2-3H3/t12-,15+/m0/s1 C17885 cpd19337 MNXM42944 Atractylenolide II Atractylenolide II C15H20O2 232 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C1CCC[C@]2([C@H]1CC1=C(C)C(=O)O[C@H]1C2)C OQYBLUDOOFOBPO-KCQAQPDRSA-N InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h12-13H,1,4-8H2,2-3H3/t12-,13-,15+/m0/s1 C17886 cpd19338 MNXM102902 Atractylenolide III Atractylenolide III C15H20O3 248 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C1CCC[C@]2([C@H]1CC1=C(C)C(=O)O[C@]1(C2)O)C FBMORZZOJSDNRQ-GLQYFDAESA-N 69958 InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h11,17H,1,4-8H2,2-3H3/t11-,14+,15-/m0/s1 C17887 cpd19339 MNXM52496 Eriojaposide A Eriojaposide A C24H38O11 502 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)/C=C/[C@H]1C(=CC(=O)CC1(C)C)C FFYPJOJFUJFYAT-AWZIMYOFSA-N HMDB38028 InChI=1S/C24H38O11/c1-11-7-13(25)8-24(3,4)14(11)6-5-12(2)34-23-21(31)19(29)18(28)16(35-23)10-33-22-20(30)17(27)15(26)9-32-22/h5-7,12,14-23,26-31H,8-10H2,1-4H3/b6-5+/t12-,14+,15-,16-,17+,18-,19+,20-,21-,22+,23-/m1/s1 C17888 cpd19340 MNXM52497 Eriojaposide B Eriojaposide B C25H40O11 516 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)/C=C/[C@H]1C(=CC(=O)CC1(C)C)C AFWVBXLXFDAISA-GPRPIQDKSA-N HMDB38029 InChI=1S/C25H40O11/c1-11-8-14(26)9-25(4,5)15(11)7-6-12(2)34-24-22(32)20(30)18(28)16(36-24)10-33-23-21(31)19(29)17(27)13(3)35-23/h6-8,12-13,15-24,27-32H,9-10H2,1-5H3/b7-6+/t12-,13+,15+,16-,17+,18-,19-,20+,21-,22-,23-,24-/m1/s1 C17889 cpd19341 MNXM105043 Euscaphic acid Euscaphic acid C30H47O5 488 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@@H]1C[C@@]2(C)[C@H](C([C@@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)[O-])C OXVUXGFZHDKYLS-QUFHAEKXSA-M HMDB36651 67914 InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/p-1/t17-,19-,20+,21-,22-,23-,26+,27-,28-,29-,30+/m1/s1 C17890 cpd19342 MNXM154952 Cryptogenin Cryptogenin C27H42O4 430 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](CCC(=O)[C@H]([C@H]1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)C GDKGOXUWEBGZBY-WQTURIIHSA-N 81367 InChI=1S/C27H42O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,25,28-29H,5,7-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,25+,26+,27+/m1/s1 C17891 cpd19343 MNXM42545 Arecatannin B1 Arecatannin B1 C45H38O18 866 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc2c(c1O)C[C@@H]([C@H](O2)c1ccc(c(c1)O)O)O)O)O)O)c1ccc(c(c1)O)O PBYRKMXDROOXMU-XKDUFCMJSA-N 75642 InChI=1S/C45H38O18/c46-18-10-26(53)33-32(11-18)62-43(16-2-5-21(48)24(51)8-16)40(59)37(33)35-27(54)13-28(55)36-38(41(60)44(63-45(35)36)17-3-6-22(49)25(52)9-17)34-29(56)14-31-19(39(34)58)12-30(57)42(61-31)15-1-4-20(47)23(50)7-15/h1-11,13-14,30,37-38,40-44,46-60H,12H2/t30-,37+,38-,40+,41+,42+,43+,44+/m0/s1 C17892 cpd19344 MNXM42543 Arecatannin A2 Arecatannin A2 C60H50O24 1154 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)O)O)c1ccc(c(c1)O)O QFLMUASKTWGRQE-MPCJJEQZSA-N InChI=1S/C60H50O24/c61-23-13-34(71)42-41(14-23)81-55(20-2-6-26(63)31(68)10-20)51(78)48(42)44-36(73)17-38(75)46-50(53(80)57(83-59(44)46)22-4-8-28(65)33(70)12-22)47-39(76)18-37(74)45-49(52(79)56(84-60(45)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-40(77)54(82-58(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,40,48-57,61-80H,15H2/t40-,48+,49-,50+,51+,52+,53+,54+,55+,56+,57+/m0/s1 C17893 cpd19345 MNXM42542 Arecatannin A1 Arecatannin A1 C45H38O18 866 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)c1ccc(c(c1)O)O MOJZMWJRUKIQGL-POEQRLLMSA-N InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37+,38-,39+,40+,41+,42+,43+/m0/s1 C17894 cpd19346 MNXM42544 Arecatannin A3 Arecatannin A3 C75H62O30 1442 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)O)O)O)O)c1ccc(c(c1)O)O QRFZGLTZLZZHCM-QSFSAXMJSA-N HMDB37660 InChI=1S/C75H62O30/c76-28-16-41(88)51-50(17-28)101-68(24-2-7-31(78)37(84)12-24)63(97)59(51)53-43(90)20-45(92)55-61(65(99)70(103-73(53)55)26-4-9-33(80)39(86)14-26)57-47(94)22-48(95)58-62(66(100)71(105-75(57)58)27-5-10-34(81)40(87)15-27)56-46(93)21-44(91)54-60(64(98)69(104-74(54)56)25-3-8-32(79)38(85)13-25)52-42(89)19-35(82)29-18-49(96)67(102-72(29)52)23-1-6-30(77)36(83)11-23/h1-17,19-22,49,59-71,76-100H,18H2/t49-,59+,60-,61+,62-,63+,64+,65+,66+,67+,68+,69+,70+,71+/m0/s1 C17895 cpd19347 MNXM42546 Arecatannin B2 Arecatannin B2 C75H62O30 1442 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc2c(c1O)C[C@@H]([C@H](O2)c1ccc(c(c1)O)O)O)O)O)O)O)O)O)O)c1ccc(c(c1)O)O OPJKXOWSIGSXPM-BFRGWOJKSA-N InChI=1S/C75H62O30/c76-28-16-40(87)51-50(17-28)102-69(24-2-7-31(78)36(83)12-24)64(97)59(51)53-41(88)19-43(90)55-61(66(99)71(104-73(53)55)26-4-9-33(80)38(85)14-26)57-45(92)21-46(93)58-62(67(100)72(105-75(57)58)27-5-10-34(81)39(86)15-27)56-44(91)20-42(89)54-60(65(98)70(103-74(54)56)25-3-8-32(79)37(84)13-25)52-47(94)22-49-29(63(52)96)18-48(95)68(101-49)23-1-6-30(77)35(82)11-23/h1-17,19-22,48,59-62,64-72,76-100H,18H2/t48-,59+,60-,61+,62-,64+,65+,66+,67+,68+,69+,70+,71+,72+/m0/s1 C17896 cpd19348 MNXM42547 Arecatannin C1 Arecatannin C1 C45H38O18 866 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)c1ccc(c(c1)O)O MOJZMWJRUKIQGL-LKMJJRCWSA-N InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37+,38+,39+,40-,41+,42+,43+/m0/s1 C17897 cpd19349 MNXM82138 Simiarenol Simiarenol C30H50O 426 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC[C@@]2([C@@H]1CC=C1[C@H]2CC[C@@H](C1(C)C)O)C)C)C XVXPXUMUGATHPD-JMJRLLIOSA-N 81371 InChI=1S/C30H50O/c1-19(2)20-9-12-23-27(20,5)15-17-30(8)24-13-10-21-22(11-14-25(31)26(21,3)4)28(24,6)16-18-29(23,30)7/h10,19-20,22-25,31H,9,11-18H2,1-8H3/t20-,22-,23-,24+,25+,27-,28+,29+,30-/m1/s1 C17901 cpd19350 MNXM52267 Ephedroxane Ephedroxane C11H13NO2 191 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@@H]1N(C)C(=O)O[C@@H]1c1ccccc1 MNYARIILPGRTQL-WPRPVWTQSA-N 81372 InChI=1S/C11H13NO2/c1-8-10(14-11(13)12(8)2)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-,10-/m0/s1 C17902 cpd19351 MNXM40934 alpha-Allokainic acid alpha-Allokainic acid C10H14NO4 213 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@H]1[C@@H](C[NH2+][C@@H]1C(=O)[O-])C(=C)C VLSMHEGGTFMBBZ-ZKWXMUAHSA-M 81374 InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/p-1/t6-,7-,9-/m0/s1 C17904 cpd19352 MNXM45392 Cannabisin A Cannabisin A C34H30N2O8 594 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(cc1)CCNC(=O)c1cc2cc(O)c(cc2c(c1C(=O)NCCc1ccc(cc1)O)c1ccc(c(c1)O)O)O CLNINZAIEQRASP-UHFFFAOYSA-O InChI=1S/C34H30N2O8/c37-23-6-1-19(2-7-23)11-13-35-33(43)26-15-22-17-29(41)30(42)18-25(22)31(21-5-10-27(39)28(40)16-21)32(26)34(44)36-14-12-20-3-8-24(38)9-4-20/h1-10,15-18,37-42H,11-14H2,(H,35,43)(H,36,44)/p+1 C17905 cpd19353 MNXM45393 Cannabisin B Cannabisin B C34H32N2O8 596 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(cc1)CCNC(=O)C1=Cc2cc(O)c(cc2[C@@H]([C@H]1C(=O)NCCc1ccc(cc1)O)c1ccc(c(c1)O)O)O XENYXHLAFMZULS-ACHIHNKUSA-N InChI=1S/C34H32N2O8/c37-23-6-1-19(2-7-23)11-13-35-33(43)26-15-22-17-29(41)30(42)18-25(22)31(21-5-10-27(39)28(40)16-21)32(26)34(44)36-14-12-20-3-8-24(38)9-4-20/h1-10,15-18,31-32,37-42H,11-14H2,(H,35,43)(H,36,44)/t31-,32-/m0/s1 C17906 cpd19354 MNXM45394 Cannabisin C Cannabisin C C35H34N2O8 610 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc2C=C(C(=O)NCCc3ccc(cc3)O)[C@@H]([C@H](c2cc1O)c1ccc(c(c1)O)O)C(=O)NCCc1ccc(cc1)O KTJXNTJMKBMZKA-LQJZCPKCSA-N InChI=1S/C35H34N2O8/c1-45-31-18-23-16-27(34(43)36-14-12-20-2-7-24(38)8-3-20)33(35(44)37-15-13-21-4-9-25(39)10-5-21)32(26(23)19-30(31)42)22-6-11-28(40)29(41)17-22/h2-11,16-19,32-33,38-42H,12-15H2,1H3,(H,36,43)(H,37,44)/t32-,33-/m0/s1 C17907 cpd19355 MNXM45395 Cannabisin D Cannabisin D C36H36N2O8 624 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc2C=C(C(=O)NCCc3ccc(cc3)O)[C@@H]([C@H](c2cc1O)c1ccc(c(c1)OC)O)C(=O)NCCc1ccc(cc1)O XYTYRVFKBJENPE-HEVIKAOCSA-N InChI=1S/C36H36N2O8/c1-45-31-18-23(7-12-29(31)41)33-27-20-30(42)32(46-2)19-24(27)17-28(35(43)37-15-13-21-3-8-25(39)9-4-21)34(33)36(44)38-16-14-22-5-10-26(40)11-6-22/h3-12,17-20,33-34,39-42H,13-16H2,1-2H3,(H,37,43)(H,38,44)/t33-,34-/m0/s1 C17908 cpd19356 MNXM45396 Cannabisin E Cannabisin E C36H38N2O9 642 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(/C=C/C(=O)NCCc2ccc(cc2)O)ccc1O[C@H]([C@@H](c1ccc(c(c1)OC)O)O)C(=O)NCCc1ccc(cc1)O RMSITXIMTOOGNZ-IYFCKDFNSA-N InChI=1S/C36H38N2O9/c1-45-31-22-26(9-14-29(31)41)34(43)35(36(44)38-20-18-24-5-12-28(40)13-6-24)47-30-15-7-25(21-32(30)46-2)8-16-33(42)37-19-17-23-3-10-27(39)11-4-23/h3-16,21-22,34-35,39-41,43H,17-20H2,1-2H3,(H,37,42)(H,38,44)/b16-8+/t34-,35-/m1/s1 C17909 cpd19357 MNXM45397 Cannabisin F Cannabisin F C36H36N2O8 624 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(/C=C/C(=O)NCCc2ccc(cc2)O)ccc1O/C(=C\c1ccc(c(c1)OC)O)/C(=O)NCCc1ccc(cc1)O JCUQMHMUDDMCSX-AADBSILNSA-N InChI=1S/C36H36N2O8/c1-44-32-22-27(7-14-30(32)41)23-34(36(43)38-20-18-25-5-12-29(40)13-6-25)46-31-15-8-26(21-33(31)45-2)9-16-35(42)37-19-17-24-3-10-28(39)11-4-24/h3-16,21-23,39-41H,17-20H2,1-2H3,(H,37,42)(H,38,43)/b16-9+,34-23- C17910 cpd19358 MNXM45398 Cannabisin G Cannabisin G C36H36N2O8 624 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(ccc1O)/C=C(\C(=C/c1ccc(c(c1)OC)O)\C(=O)NCCc1ccc(cc1)O)/C(=O)NCCc1ccc(cc1)O FGAVHWSCPSBSMG-CZYCKNNWSA-N InChI=1S/C36H36N2O8/c1-45-33-21-25(7-13-31(33)41)19-29(35(43)37-17-15-23-3-9-27(39)10-4-23)30(20-26-8-14-32(42)34(22-26)46-2)36(44)38-18-16-24-5-11-28(40)12-6-24/h3-14,19-22,39-42H,15-18H2,1-2H3,(H,37,43)(H,38,44)/b29-19+,30-20+ C17911 cpd19359 MNXM55655 Grandifloric acid Grandifloric acid C20H29O3 318 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C=C1[C@H]2CC[C@@H]3[C@]([C@H]1O)(C2)CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)[O-] GVGJRXSJJHLPGZ-DZAVYMGKSA-M 81408 InChI=1S/C20H30O3/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)16(12)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/p-1/t13-,14+,15+,16+,18-,19-,20-/m1/s1 C17956 cpd19360 MNXM64297 Nebramycin factor 5' Nebramycin factor 5' C19H43N6O10 510 ModelSEED 5 1 0 null 0 10000000 10000000 null null null [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](COC(=O)N)[C@H]([C@@H]([C@H]2O)[NH3+])O)[NH3+])[C@@H](C[C@@H]1O)[NH3+] YPPFEJHOHNPKLT-PBSUHMDJSA-S 73679;73686 InChI=1S/C19H38N6O10/c20-3-9-8(26)2-7(23)17(32-9)34-15-5(21)1-6(22)16(14(15)29)35-18-13(28)11(24)12(27)10(33-18)4-31-19(25)30/h5-18,26-29H,1-4,20-24H2,(H2,25,30)/p+5/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18001 CPD-14158 cpd19361 MNXM49002 Deltorphin A Deltorphin A C44H63N10O10S2 954 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CSCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(=O)[O-])CCSC)CC(C)C)Cc1nc[nH]c1)Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+] BHSURCCZOBVHJJ-NWOHMYAQSA-N 81455 InChI=1S/C44H62N10O10S2/c1-25(2)18-34(42(62)50-32(15-17-66-4)40(60)51-33(38(46)58)22-37(56)57)52-44(64)36(21-28-23-47-24-48-28)54-43(63)35(20-26-8-6-5-7-9-26)53-41(61)31(14-16-65-3)49-39(59)30(45)19-27-10-12-29(55)13-11-27/h5-13,23-25,30-36,55H,14-22,45H2,1-4H3,(H2,46,58)(H,47,48)(H,49,59)(H,50,62)(H,51,60)(H,52,64)(H,53,61)(H,54,63)(H,56,57)/t30-,31+,32-,33-,34-,35-,36-/m0/s1 C18010 cpd19362 MNXM87783 Tricaine Tricaine C9H11NO2 165 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOC(=O)c1cccc(c1)N ZMCBYSBVJIMENC-UHFFFAOYSA-N 131337;81494 InChI=1S/C9H11NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3 C18090 cpd19363 MNXM8571 dTDP-L-ristosamine dTDP-L-ristosamine C16H26N3O13P2 531 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@@H](C)[C@@H]([C@@H](C1)[NH3+])O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O CEQVCLWWGAYCPR-KUJJACLUSA-M 81495 InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-1/t8-,9+,10-,11+,12+,13+,14-/m0/s1 C18092 CPD-11909 cpd19364 MNXM57645 Iopodic acid Iopodic acid C12H12I3N2O2 598 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCc1c(I)cc(c(c1I)/N=C/N(C)C)I YQNFBOJPTAXAKV-OMCISZLKSA-M 81496 InChI=1S/C12H13I3N2O2/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19/h5-6H,3-4H2,1-2H3,(H,18,19)/p-1/b16-6+ C18093 cpd19365 MNXM165227 UDP-L-arabinofuranose UDP-L-arabinofuranose C14H20N2O16P2 536 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@@H]1O[C@@H]([C@@H]([C@H]1O)O)OP(=O)(OP(=O)(OC[C@H]1O[CH]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-] QGNZSCRNMXQWNR-MGYZEILKSA-L 81497 InChI=1S/C14H22N2O16P2/c17-3-5-8(19)11(22)13(30-5)31-34(26,27)32-33(24,25)28-4-6-9(20)10(21)12(29-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t5-,6+,8-,9+,10+,11+,12?,13+/m0/s1 C18094 cpd19366 MNXM49003 Deltorphin B Deltorphin B C38H54N8O10 782 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N)C(C)C)C(C)C)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])C)Cc1ccccc1 NUNBRHVOPFWRRG-RCEFDBTISA-N 81498 InChI=1S/C38H54N8O10/c1-20(2)31(37(55)41-19-29(40)48)46-38(56)32(21(3)4)45-35(53)27(15-16-30(49)50)43-36(54)28(18-23-9-7-6-8-10-23)44-33(51)22(5)42-34(52)26(39)17-24-11-13-25(47)14-12-24/h6-14,20-22,26-28,31-32,47H,15-19,39H2,1-5H3,(H2,40,48)(H,41,55)(H,42,52)(H,43,54)(H,44,51)(H,45,53)(H,46,56)(H,49,50)/t22-,26+,27+,28+,31+,32+/m1/s1 C18095 cpd19367 MNXM49004 Deltorphin C Deltorphin C C37H52N8O10 768 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N)C(C)C)C(C)C)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])C)Cc1ccccc1 CJAORFIPPWIGPG-QXYJMILXSA-N 81500 InChI=1S/C37H52N8O10/c1-19(2)30(36(54)40-18-28(39)47)45-37(55)31(20(3)4)44-35(53)27(17-29(48)49)43-34(52)26(16-22-9-7-6-8-10-22)42-32(50)21(5)41-33(51)25(38)15-23-11-13-24(46)14-12-23/h6-14,19-21,25-27,30-31,46H,15-18,38H2,1-5H3,(H2,39,47)(H,40,54)(H,41,51)(H,42,50)(H,43,52)(H,44,53)(H,45,55)(H,48,49)/t21-,25+,26+,27+,30+,31+/m1/s1 C18097 cpd19368 MNXM4787 Primary fluorescent chlorophyll catabolite Primary fluorescent chlorophyll catabolite C35H39N4O7 627 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COC(=O)[C-]1C(=O)c2c(/C/1=C/1\[NH+]=C([C@H]([C@@H]1CCC(=O)[O-])C)C[CH]1NC(=O)C(=C1C)C=C)[nH]c(c2C)Cc1[nH]c(c(c1CC)C)C=O OSTPIPDPZXSGDG-FNCUHFQMSA-M 47951;58719;77670 InChI=1S/C35H40N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,14,17,21-23,36,38H,2,8,10-13H2,1,3-7H3,(H,39,44)(H,41,42)/p-1/t17-,21-,22?,23?/m0/s1 C18098 CPD-7064 cpd19369 MNXM32055 1,2,3,7,8-Pentachlorodibenzodioxin 1,2,3,7,8-Pentachlorodibenzodioxin C12H3Cl5O2 354 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cc2Oc3c(Oc2cc1Cl)cc(c(c3Cl)Cl)Cl FSPZPQQWDODWAU-UHFFFAOYSA-N 81501 InChI=1S/C12H3Cl5O2/c13-4-1-7-8(2-5(4)14)19-12-9(18-7)3-6(15)10(16)11(12)17/h1-3H C18099 cpd19370 MNXM32038 1,2,3,4,7,8-Hexachlorodibenzodioxin 1,2,3,4,7,8-Hexachlorodibenzodioxin C12H2Cl6O2 388 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cc2Oc3c(Oc2cc1Cl)c(Cl)c(c(c3Cl)Cl)Cl WCYYQNSQJHPVMG-UHFFFAOYSA-N 81502 InChI=1S/C12H2Cl6O2/c13-3-1-5-6(2-4(3)14)20-12-10(18)8(16)7(15)9(17)11(12)19-5/h1-2H C18100 cpd19371 MNXM32051 1,2,3,6,7,8-Hexachlorodibenzodioxin 1,2,3,6,7,8-Hexachlorodibenzodioxin C12H2Cl6O2 388 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1c(Cl)cc2c(c1Cl)Oc1c(O2)c(Cl)c(c(c1)Cl)Cl YCLUIPQDHHPDJJ-UHFFFAOYSA-N 81503 InChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-6-2-4(14)8(16)10(18)12(6)19-5/h1-2H C18101 cpd19372 MNXM32053 1,2,3,7,8,9-Hexachlorodibenzodioxin 1,2,3,7,8,9-Hexachlorodibenzodioxin C12H2Cl6O2 388 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1c(Cl)cc2c(c1Cl)Oc1c(O2)cc(c(c1Cl)Cl)Cl LGIRBUBHIWTVCK-UHFFFAOYSA-N 81504 InChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-12-6(19-5)2-4(14)8(16)10(12)18/h1-2H C18102 cpd19373 MNXM32034 1,2,3,4,6,7,8-Heptachlorodibenzodioxin 1,2,3,4,6,7,8-Heptachlorodibenzodioxin C12HCl7O2 422 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1c(Cl)cc2c(c1Cl)Oc1c(O2)c(Cl)c(c(c1Cl)Cl)Cl WCLNVRQZUKYVAI-UHFFFAOYSA-N 81505 InChI=1S/C12HCl7O2/c13-2-1-3-10(7(17)4(2)14)21-12-9(19)6(16)5(15)8(18)11(12)20-3/h1H C18103 cpd19374 MNXM34398 2,3,7,8-Tetrachlorodibenzofuran 2,3,7,8-Tetrachlorodibenzofuran C12H4Cl4O 304 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cc2c(cc1Cl)oc1c2cc(Cl)c(c1)Cl KSMVNVHUTQZITP-UHFFFAOYSA-N 81506 InChI=1S/C12H4Cl4O/c13-7-1-5-6-2-8(14)10(16)4-12(6)17-11(5)3-9(7)15/h1-4H C18104 cpd19375 MNXM32056 1,2,3,7,8-Pentachlorodibenzofuran 1,2,3,7,8-Pentachlorodibenzofuran C12H3Cl5O 338 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cc2c(cc1Cl)oc1c2c(Cl)c(c(c1)Cl)Cl SBMIVUVRFPGOEB-UHFFFAOYSA-N 81507 InChI=1S/C12H3Cl5O/c13-5-1-4-8(2-6(5)14)18-9-3-7(15)11(16)12(17)10(4)9/h1-3H C18105 cpd19376 MNXM34378 2,3,4,7,8-Pentachlorodibenzofuran 2,3,4,7,8-Pentachlorodibenzofuran C12H3Cl5O 338 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cc2c(cc1Cl)oc1c2cc(Cl)c(c1Cl)Cl OGBQILNBLMPPDP-UHFFFAOYSA-N 81508 InChI=1S/C12H3Cl5O/c13-6-1-4-5-2-8(15)10(16)11(17)12(5)18-9(4)3-7(6)14/h1-3H C18106 cpd19377 MNXM32039 1,2,3,4,7,8-Hexachlorodibenzofuran 1,2,3,4,7,8-Hexachlorodibenzofuran C12H2Cl6O 372 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cc2c(cc1Cl)oc1c2c(Cl)c(c(c1Cl)Cl)Cl LVYBAQIVPKCOEE-UHFFFAOYSA-N 81509 InChI=1S/C12H2Cl6O/c13-4-1-3-6(2-5(4)14)19-12-7(3)8(15)9(16)10(17)11(12)18/h1-2H C18107 cpd19378 MNXM32054 1,2,3,7,8,9-Hexachlorodibenzofuran 1,2,3,7,8,9-Hexachlorodibenzofuran C12H2Cl6O 372 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cc2oc3c(c2c(c1Cl)Cl)c(Cl)c(c(c3)Cl)Cl PYUSJFJVDVSXIU-UHFFFAOYSA-N 81510 InChI=1S/C12H2Cl6O/c13-3-1-5-7(11(17)9(3)15)8-6(19-5)2-4(14)10(16)12(8)18/h1-2H C18108 cpd19379 MNXM32052 1,2,3,6,7,8-Hexachlorodibenzofuran 1,2,3,6,7,8-Hexachlorodibenzofuran C12H2Cl6O 372 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cc2c(c(c1Cl)Cl)oc1c2c(Cl)c(c(c1)Cl)Cl JEYJJJXOFWNEHN-UHFFFAOYSA-N 81511 InChI=1S/C12H2Cl6O/c13-4-1-3-7-6(2-5(14)8(15)10(7)17)19-12(3)11(18)9(4)16/h1-2H C18109 cpd19380 MNXM34377 2,3,4,6,7,8-Hexachlorodibenzofuran 2,3,4,6,7,8-Hexachlorodibenzofuran C12H2Cl6O 372 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cc2c(c(c1Cl)Cl)oc1c2cc(Cl)c(c1Cl)Cl XTAHLACQOVXINQ-UHFFFAOYSA-N 81512 InChI=1S/C12H2Cl6O/c13-5-1-3-4-2-6(14)8(16)10(18)12(4)19-11(3)9(17)7(5)15/h1-2H C18110 cpd19381 MNXM32035 1,2,3,4,6,7,8-Heptachlorodibenzofuran 1,2,3,4,6,7,8-Heptachlorodibenzofuran C12HCl7O 406 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cc2c(c(c1Cl)Cl)oc1c2c(Cl)c(c(c1Cl)Cl)Cl WDMKCPIVJOGHBF-UHFFFAOYSA-N 81513 InChI=1S/C12HCl7O/c13-3-1-2-4-6(15)7(16)8(17)10(19)12(4)20-11(2)9(18)5(3)14/h1H C18111 cpd19382 MNXM32037 1,2,3,4,7,8,9-Heptachlorodibenzofuran 1,2,3,4,7,8,9-Heptachlorodibenzofuran C12HCl7O 406 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cc2oc3c(c2c(c1Cl)Cl)c(Cl)c(c(c3Cl)Cl)Cl VEZCTZWLJYWARH-UHFFFAOYSA-N 81514 InChI=1S/C12HCl7O/c13-2-1-3-4(7(15)6(2)14)5-8(16)9(17)10(18)11(19)12(5)20-3/h1H C18112 cpd19383 MNXM32033 1,2,3,4,6,7,8,9-Octachlorodibenzofuran 1,2,3,4,6,7,8,9-Octachlorodibenzofuran C12Cl8O 440 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1c(Cl)c(Cl)c2c(c1Cl)oc1c2c(Cl)c(c(c1Cl)Cl)Cl RHIROFAGUQOFLU-UHFFFAOYSA-N 81515 InChI=1S/C12Cl8O/c13-3-1-2-4(14)6(16)8(18)10(20)12(2)21-11(1)9(19)7(17)5(3)15 C18113 cpd19384 MNXM36014 3,4,4',5-Tetrachlorobiphenyl 3,4,4',5-Tetrachlorobiphenyl C12H6Cl4 290 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(cc1)c1cc(Cl)c(c(c1)Cl)Cl BHWVLZJTVIYLIV-UHFFFAOYSA-N 81516 InChI=1S/C12H6Cl4/c13-9-3-1-7(2-4-9)8-5-10(14)12(16)11(15)6-8/h1-6H C18114 cpd19385 MNXM36016 3,4,5,3',4',5'-Hexachlorobiphenyl 3,4,5,3',4',5'-Hexachlorobiphenyl C12H4Cl6 358 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cc(cc(c1Cl)Cl)c1cc(Cl)c(c(c1)Cl)Cl ZHLICBPIXDOFFG-UHFFFAOYSA-N 81517 InChI=1S/C12H4Cl6/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4H C18115 cpd19386 MNXM34369 2,3,4,3',4'-Pentachlorobiphenyl 2,3,4,3',4'-Pentachlorobiphenyl C12H5Cl5 324 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(cc1Cl)c1ccc(c(c1Cl)Cl)Cl WIDHRBRBACOVOY-UHFFFAOYSA-N 81518 InChI=1S/C12H5Cl5/c13-8-3-1-6(5-10(8)15)7-2-4-9(14)12(17)11(7)16/h1-5H C18116 cpd19387 MNXM34370 2,3,4,4',5-Pentachlorobiphenyl 2,3,4,4',5-Pentachlorobiphenyl C12H5Cl5 324 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(cc1)c1cc(Cl)c(c(c1Cl)Cl)Cl SXZSFWHOSHAKMN-UHFFFAOYSA-N 81519 InChI=1S/C12H5Cl5/c13-7-3-1-6(2-4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H C18117 cpd19388 MNXM34357 2,3',4,4',5-Pentachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl C12H5Cl5 324 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cc(Cl)c(cc1c1ccc(c(c1)Cl)Cl)Cl IUTPYMGCWINGEY-UHFFFAOYSA-N 81520 InChI=1S/C12H5Cl5/c13-8-2-1-6(3-10(8)15)7-4-11(16)12(17)5-9(7)14/h1-5H C18118 cpd19389 MNXM34355 2,3',4,4',5'-Pentachlorobiphenyl 2,3',4,4',5'-Pentachlorobiphenyl C12H5Cl5 324 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(c(c1)Cl)c1cc(Cl)c(c(c1)Cl)Cl YAHNWSSFXMVPOU-UHFFFAOYSA-N 81521 InChI=1S/C12H5Cl5/c13-7-1-2-8(9(14)5-7)6-3-10(15)12(17)11(16)4-6/h1-5H C18119 cpd19390 MNXM34366 2,3,3',4,4',5-Hexachlorobiphenyl 2,3,3',4,4',5-Hexachlorobiphenyl C12H4Cl6 358 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(cc1Cl)c1cc(Cl)c(c(c1Cl)Cl)Cl LCXMEXLGMKFLQO-UHFFFAOYSA-N 81522 InChI=1S/C12H4Cl6/c13-7-2-1-5(3-8(7)14)6-4-9(15)11(17)12(18)10(6)16/h1-4H C18120 cpd19391 MNXM34364 2,3,3',4,4',5'-Hexachlorobiphenyl 2,3,3',4,4',5'-Hexachlorobiphenyl C12H4Cl6 358 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1c(Cl)ccc(c1Cl)c1cc(Cl)c(c(c1)Cl)Cl YTWXDQVNPCIEOX-UHFFFAOYSA-N 81523 InChI=1S/C12H4Cl6/c13-7-2-1-6(10(16)12(7)18)5-3-8(14)11(17)9(15)4-5/h1-4H C18121 cpd19392 MNXM34356 2,3',4,4',5,5'-Hexachlorobiphenyl 2,3',4,4',5,5'-Hexachlorobiphenyl C12H4Cl6 358 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cc(Cl)c(cc1c1cc(Cl)c(c(c1)Cl)Cl)Cl AZXHAWRMEPZSSV-UHFFFAOYSA-N 81524 InChI=1S/C12H4Cl6/c13-7-4-9(15)8(14)3-6(7)5-1-10(16)12(18)11(17)2-5/h1-4H C18122 cpd19393 MNXM34365 2,3,3',4,4',5,5'-Heptachlorobiphenyl 2,3,3',4,4',5,5'-Heptachlorobiphenyl C12H3Cl7 392 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cc(cc(c1Cl)Cl)c1cc(Cl)c(c(c1Cl)Cl)Cl XUAWBXBYHDRROL-UHFFFAOYSA-N 81525 InChI=1S/C12H3Cl7/c13-6-1-4(2-7(14)10(6)17)5-3-8(15)11(18)12(19)9(5)16/h1-3H C18123 cpd19394 MNXM52074 Endrin Endrin C12H8Cl6O 378 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC1=C(Cl)[C@@]2(C([C@]1(Cl)[C@@H]1[C@H]2[C@@H]2C[C@@H]1[CH]1[CH]2O1)(Cl)Cl)Cl DFBKLUNHFCTMDC-UHFFFAOYSA-N HMDB31211 125455;81526 InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2 C18124 cpd19395 MNXM2536 1-Acyl-sn-glycero-3-phosphoserine 1-Acyl-sn-glycero-3-phosphoserine C7H13NO9PR 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH](COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-])COC(=O)* 1498724;1602419 52603;52559;52566;64379 C18125 cpd19396 MNXM539 1-Acyl-sn-glycero-3-phosphoglycerol 1-Acyl-sn-glycero-3-phosphoglycerol C7H14O9PR 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH](COP(=O)(OC[CH](COC(=O)*)O)[O-])O 1498740;1524027;1602415 62747;75111 C18126 cpd19397 MNXM44094 beta-Funaltrexamine beta-Funaltrexamine C25H31N2O6 454 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2[NH+](CC3)CC2CC2)ccc1O)O PQKHESYTSKMWFP-WZJCLRDWSA-O 81527 InChI=1S/C25H30N2O6/c1-32-20(30)7-6-19(29)26-16-8-9-25(31)18-12-15-4-5-17(28)22-21(15)24(25,23(16)33-22)10-11-27(18)13-14-2-3-14/h4-7,14,16,18,23,28,31H,2-3,8-13H2,1H3,(H,26,29)/p+1/b7-6+/t16-,18-,23+,24+,25-/m1/s1 C18127 cpd19398 MNXM64138 Naltrindole Naltrindole C26H27N2O3 414 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Oc1ccc2c3c1O[C@@H]1[C@@]43CC[NH+]([C@H](C2)[C@]4(O)Cc2c1[nH]c1c2cccc1)CC1CC1 WIYUZYBFCWCCQJ-IFKAHUTRSA-O 81528 InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/p+1/t20-,24+,25+,26-/m1/s1 C18128 cpd19399 MNXM290 Monolysocardiolipin Monolysocardiolipin C12H19O16P2R3 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH](COP(=O)(OC[CH](OC(=O)*)COC(=O)*)[O-])COP(=O)(OC[CH](COC(=O)*)O)[O-] 1498773;1524069 60430;64743;65093 C18129 cpd19400 MNXM64907 Norbinaltorphimine Norbinaltorphimine C40H45N3O6 661 ModelSEED 2 1 0 null 0 10000000 10000000 null null null Oc1ccc2c3c1O[C@@H]1[C@@]43CC[NH+]([C@H](C2)[C@]4(O)Cc2c1[nH]c1c2C[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2[NH+](CC3)CC2CC2)ccc1O)O)CC1CC1 APSUXPSYBJVPPS-YAUKWVCOSA-P 81529 InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/p+2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1 C18130 cpd19401 MNXM3841 Geranyl-hydroxybenzoate Geranyl-hydroxybenzoate C17H21O3 274 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C/C(=C\Cc1cc(ccc1O)C(=O)[O-])/CCC=C(C)C HKIMBCGCVPYUTJ-NTUHNPAUSA-M HMDB60388 60878;61122 InChI=1S/C17H22O3/c1-12(2)5-4-6-13(3)7-8-14-11-15(17(19)20)9-10-16(14)18/h5,7,9-11,18H,4,6,8H2,1-3H3,(H,19,20)/p-1/b13-7+ C18131 CPD-9318 cpd19402 MNXM3829 3''-Hydroxy-geranylhydroquinone 3''-Hydroxy-geranylhydroquinone C16H22O3 262 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC/C(=C\Cc1cc(O)ccc1O)/CCC=C(C)C JIPPNUPHXUEYHJ-MLPAPPSSSA-N 61158 InChI=1S/C16H22O3/c1-12(2)4-3-5-13(11-17)6-7-14-10-15(18)8-9-16(14)19/h4,6,8-10,17-19H,3,5,7,11H2,1-2H3/b13-6- C18132 CPD-9320 cpd19403 MNXM7276 Deoxyshikonin Deoxyshikonin C16H16O4 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCCC1=CC(=O)c2c(C1=O)c(O)ccc2O)C VOMDIEGPEURZJO-UHFFFAOYSA-N 81530 InChI=1S/C16H16O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h4,6-8,17-18H,3,5H2,1-2H3 C18133 CPD-9321 cpd19404 MNXM17285 Dihydroechinofuran Dihydroechinofuran C16H18O3 258 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCCC1=C[CH](OC1)C1=CC(=O)C=CC1=O)C MQVIMAJNAQWVSP-UHFFFAOYSA-N 81531 InChI=1S/C16H18O3/c1-11(2)4-3-5-12-8-16(19-10-12)14-9-13(17)6-7-15(14)18/h4,6-9,16H,3,5,10H2,1-2H3 C18134 cpd19405 MNXM11387 Dihydroshikonofuran Dihydroshikonofuran C16H20O3 260 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCCC1=C[CH](OC1)c1cc(O)ccc1O)C RLSJCCIBFMIPMJ-UHFFFAOYSA-N 81532 InChI=1S/C16H20O3/c1-11(2)4-3-5-12-8-16(19-10-12)14-9-13(17)6-7-15(14)18/h4,6-9,16-18H,3,5,10H2,1-2H3 C18135 cpd19406 MNXM9733 2''-Adenylylgentamicin A 2''-Adenylylgentamicin A C28H51N9O16P 797 ModelSEED 3 1 0 null 0 10000000 10000000 null null null C[NH2+][C@H]1[C@H](O)CO[C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])O[C@H]1[C@H]([NH3+])C[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O)[NH3+] VNYFJZQRMVOPNW-SWPLHRKISA-Q 81533 InChI=1S/C28H48N9O16P/c1-33-14-10(39)4-47-28(52-22-9(30)2-8(29)21(20(22)44)51-27-13(31)18(42)16(40)11(3-38)50-27)23(14)53-54(45,46)48-5-12-17(41)19(43)26(49-12)37-7-36-15-24(32)34-6-35-25(15)37/h6-14,16-23,26-28,33,38-44H,2-5,29-31H2,1H3,(H,45,46)(H2,32,34,35)/p+3/t8-,9+,10+,11+,12+,13+,14-,16+,17+,18+,19+,20-,21+,22-,23+,26+,27+,28+/m0/s1 C18136 cpd19407 MNXM34285 2,2',4,4',5,5'-Hexabromodiphenyl ether 2,2',4,4',5,5'-Hexabromodiphenyl ether C12H4Br6O 644 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Brc1cc(Br)c(cc1Oc1cc(Br)c(cc1Br)Br)Br RZXIRSKYBISPGF-UHFFFAOYSA-N HMDB37525 81534 InChI=1S/C12H4Br6O/c13-5-1-9(17)11(3-7(5)15)19-12-4-8(16)6(14)2-10(12)18/h1-4H C18137 cpd19408 MNXM34287 2,2',4,4',5,6'-Hexabromodiphenyl ether 2,2',4,4',5,6'-Hexabromodiphenyl ether C12H4Br6O 644 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Brc1cc(Br)c(c(c1)Br)Oc1cc(Br)c(cc1Br)Br VHNPZYZQKWIWOD-UHFFFAOYSA-N HMDB37526 81535 InChI=1S/C12H4Br6O/c13-5-1-9(17)12(10(18)2-5)19-11-4-7(15)6(14)3-8(11)16/h1-4H C18138 cpd19409 MNXM34275 2,2',3,3',4',5,6'-Heptabromodiphenyl ether 2,2',3,3',4',5,6'-Heptabromodiphenyl ether C12H3Br7O 723 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Brc1cc(Oc2c(Br)cc(c(c2Br)Br)Br)c(c(c1)Br)Br YATZWTXATDYQCK-UHFFFAOYSA-N 81536 InChI=1S/C12H3Br7O/c13-4-1-5(14)9(17)8(2-4)20-12-7(16)3-6(15)10(18)11(12)19/h1-3H C18139 cpd19410 MNXM34283 2,2',3,4,4',5',6-Heptabromodiphenyl ether 2,2',3,4,4',5',6-Heptabromodiphenyl ether C12H3Br7O 723 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Brc1cc(Br)c(cc1Oc1c(Br)cc(c(c1Br)Br)Br)Br ILPSCQCLBHQUEM-UHFFFAOYSA-N HMDB37546 81537 InChI=1S/C12H3Br7O/c13-4-1-6(15)9(3-5(4)14)20-12-8(17)2-7(16)10(18)11(12)19/h1-3H C18140 cpd19411 MNXM73137 Pentachlorobenzene Pentachlorobenzene C6HCl5 248 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cc(Cl)c(c(c1Cl)Cl)Cl CEOCDNVZRAIOQZ-UHFFFAOYSA-N 47136;36698;47135 InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H C18141 cpd19412 MNXM725169 Perfluorooctanesulfonic acid Perfluorooctanesulfonic acid C8F17O3S 500 ModelSEED -1 1 0 null 0 10000000 10000000 null null null FC(C(C(C(C(S(=O)(=O)[O-])(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F YFSUTJLHUFNCNZ-UHFFFAOYSA-M HMDB59586 39421 InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)/p-1 C18142 cpd19413 MNXM73365 Perfluorooctylsulfonyl fluoride Perfluorooctylsulfonyl fluoride C8F18O2S 502 ModelSEED 0 1 0 null 0 10000000 10000000 null null null FC(C(C(C(C(S(=O)(=O)F)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F BHFJBHMTEDLICO-UHFFFAOYSA-N 81538 InChI=1S/C8F18O2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28 C18143 cpd19414 MNXM61956 Metiram Metiram null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 81539 C18144 cpd19415 MNXM87619 trans-Nonachlor trans-Nonachlor C10H5Cl9 440 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cl[CH]1[C@H](Cl)[C@@H]2[C@H]([C@@H]1Cl)[C@]1(C([C@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl OCHOKXCPKDPNQU-FLVMBEMLSA-N HMDB59570 81540 InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5?,8+,9- C18145 cpd19416 MNXM66125 Oxychlordane Oxychlordane C10H4Cl8O 420 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cl[CH]1[CH]2[CH]([CH]3C1(Cl)O3)[C@]1(C([C@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl VWGNQYSIWFHEQU-IBAUKUMTSA-N HMDB59571 81541 InChI=1S/C10H4Cl8O/c11-3-1-2(6-9(3,16)19-6)8(15)5(13)4(12)7(1,14)10(8,17)18/h1-3,6H/t1?,2?,3?,6?,7-,8+,9?/m1/s1 C18146 cpd19417 MNXM52579 Esfenvalerate Esfenvalerate C25H22ClNO3 419 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](c1ccc(cc1)Cl)C(C)C NYPJDWWKZLNGGM-RPWUZVMVSA-N 39346 InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24+/m1/s1 C18147 cpd19418 MNXM65272 Octachlorostyrene Octachlorostyrene C8Cl8 376 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC(=C(c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cl)Cl RUYUCCQRWINUHE-UHFFFAOYSA-N 81542 InChI=1S/C8Cl8/c9-2-1(4(11)8(15)16)3(10)6(13)7(14)5(2)12 C18148 cpd19419 MNXM87781 Tributyltin oxide Tributyltin oxide C24H54OSn2 596 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCC[Sn](O[Sn](CCCC)(CCCC)CCCC)(CCCC)CCCC APQHKWPGGHMYKJ-UHFFFAOYSA-N 81543 InChI=1S/6C4H9.O.2Sn/c6*1-3-4-2;;;/h6*1,3-4H2,2H3;;; C18149 cpd19420 MNXM45032 n-Butylbenzene n-Butylbenzene C10H14 134 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCc1ccccc1 OCKPCBLVNKHBMX-UHFFFAOYSA-N HMDB59812 44194;33182;44193 InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3 C18150 cpd19421 MNXM10435 7(1)-Hydroxychlorophyll a 7(1)-Hydroxychlorophyll a C55H71MgN4O6 908 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COC(=O)C1=C(O)c2c3C1=C1N=C([C@H]([C@@H]1CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)C)C=c1n4[Mg]n3c(c2C)C=C2N=C(C=c4c(c1C)C=C)C(=C2CC)CO GTDBMSHAERJYQW-YKKLGNEQSA-M 76032;83377 InChI=1S/C55H72N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-29,31-33,36,40,60H,1,13-24,26,30H2,2-11H3,(H-,56,57,58,59,62);/q-2;+2/p-1/b34-25+;/t32-,33-,36+,40+;/m1./s1 C18151 CPD-7016 cpd19422 MNXM10126 3-Vinylbacteriochlorophyllide a 3-Vinylbacteriochlorophyllide a C35H34MgN4O5 617 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CC[CH]1C2=Cc3c(C)c4c5n3[Mg]n3c(=CC(=N2)[CH]1C)c(C=C)c(c3=CC1=NC(=C5C(=C4O)C(=O)OC)[C@@H](CCC(=O)[O-])[C@@H]1C)C VYWCXAUPVNMURO-GOPMSDTHSA-K 74406;74628;83373 InChI=1S/C35H37N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,16-17,20-21H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q-1;+2/p-3/t16-,17+,20-,21+;/m1./s1 C18152 CPD-9097 cpd19423 MNXM8115 3-Hydroxyethylbacteriochlorophyllide a 3-Hydroxyethylbacteriochlorophyllide a C35H36MgN4O6 635 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CC[CH]1C2=Cc3c(C)c4c5n3[Mg]n3c(=CC(=N2)[CH]1C)c([CH](O)C)c(c3=CC1=NC(=C5C(=C4O)C(=O)OC)[C@@H](CCC(=O)[O-])[C@@H]1C)C NYDYYMZNENQZAP-OFTKYRGTSA-N InChI=1S/C35H40N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-15,18-20,31,40H,8-10H2,1-7H3,(H3,36,37,38,39,41,42,43);/q;+2/t14?,15-,18?,19?,20-,31+;/m0./s1 C18153 cpd19424 MNXM91960 3-Hydroxyethylchlorophyllide a 3-Hydroxyethylchlorophyllide a C35H34MgN4O6 633 ModelSEED -2 1 0 null 0 10000000 10000000 null null null COC(=O)C1=C(O)c2c3C1=C1N=C([C@H]([C@@H]1CCC(=O)[O-])C)C=c1n4[Mg]n3c(c2C)C=C2N=C(C=c4c(c1C)[CH](O)C)C(=C2CC)C XHIUJNYELFMQPP-MKOLCNDBSA-N InChI=1S/C35H38N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-13,15,18,20,31,40H,8-10H2,1-7H3,(H3,36,37,38,39,41,42,43);/q;+2/t15-,18?,20-,31+;/m0./s1 C18154 cpd19425 MNXM10770 Bacteriochlorophyllide a Bacteriochlorophyllide a C35H34MgN4O6 633 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CC[CH]1C2=Cc3c(C)c4c5n3[Mg]n3c(=CC(=N2)[CH]1C)c(C(=O)C)c(c3=CC1=NC(=C5C(=C4O)C(=O)OC)[C@@H](CCC(=O)[O-])[C@@H]1C)C JFXNCOJBSRTSND-PFKXLOMBSA-K 81546;90795 InChI=1S/C35H37N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-15,19-20H,8-10H2,1-7H3,(H3,36,37,38,39,40,41,42,43);/q-1;+2/p-3/t14-,15+,19-,20+;/m1./s1 C18155 CPD-9066 cpd19426 MNXM10771 Bacteriochlorophyllide b Bacteriochlorophyllide b C35H32MgN4O6 631 ModelSEED -2 1 0 null 0 10000000 10000000 null null null COC(=O)C1=C([O-])c2c3C1=C1[NH+]=C([C@H]([C@@H]1CCC(=O)[O-])C)C=c1n4[Mg]n3c(c2C)C=c2[nH+]c(C=c4c(c1C)C(=O)C)c(/c/2=C/C)C PHSJREAVLQHRMS-QKPRITNQSA-L 81547 InChI=1S/C35H36N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h8,11-15,20,31H,9-10H2,1-7H3,(H3,36,37,38,39,40,41,42,43);/q;+2/p-2/b19-8-;/t14?,15-,20-,31+;/m0./s1 C18156 CPD-18885 cpd19427 MNXM166261 3-Vinylbacteriochlorophyllide d 3-Vinylbacteriochlorophyllide d C33H31MgN4O3 558 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCC1=C(C)C2=NC1=Cc1n3[Mg]n4c(=C2)c(C=C)c(c4=CC2=NC(=C4c3c(c1C)C(=O)C4)[C@@H](CCC(=O)[O-])[C@@H]2C)C BJEMYNDCFDVJRP-PVMVIUQGSA-N InChI=1S/C33H34N4O3.Mg/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23;/h7,12-14,17,21H,1,8-11H2,2-6H3,(H3,34,35,36,37,38,39,40);/q;+2/t17-,21-;/m0./s1 C21426 cpd19428 MNXM6650 17-Oxosparteine 17-Oxosparteine C15H25N2O 248 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=C1N2CCCC[C@H]2[CH]2C[CH]1[C@H]1CCCC[NH+]1C2 YQMWQSMYVPLYDI-CLRIEMFWSA-O 81549 InChI=1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/p+1/t11?,12?,13-,14+/m0/s1 C18158 CPD-8919 cpd19429 MNXM77740 Polyplatillen Polyplatillen null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 81550 C18159 cpd19430 MNXM8325 Bacteriochlorophyllide d Bacteriochlorophyllide d C30H26MgN4O4R3 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@H]1[C@H](C)C2=NC1=C1CC(=O)c3c1n1[Mg]n4c(=C2)c(C)c(c4=CC2=NC(=Cc1c3*)C(=C2C)*)[CH](O)C 81551;90955 C18160 CPD-18866 cpd19431 MNXM10772 Bacteriochlorophyllide c Bacteriochlorophyllide c C31H28MgN4O4R3 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@H]1[C@H](C)C2=NC1=C1CC(=O)c3c1n1[Mg]n4c(=C2C)c(C)c(c4=CC2=NC(=Cc1c3*)C(=C2C)*)[CH](O)C 81552;90965 C18161 CPD-18867 cpd19432 MNXM16218 Bacteriochlorophyll d Bacteriochlorophyll d C45H50MgN4O4R3 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(CC[C@H]1[C@H](C)C2=NC1=C1CC(=O)c3c1n1[Mg]n4c(=C2)c(C)c(c4=CC2=NC(=Cc1c3*)C(=C2C)*)[CH](O)C)OC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C 2976;60197;81553 C11244;C18162;C18163 CPD-9093 cpd19433 MNXM16218 Bacteriochlorophyll c Bacteriochlorophyll c C46H52MgN4O4R3 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(CC[C@H]1[C@H](C)C2=NC1=C1CC(=O)c3c1n1[Mg]n4c(=C2C)c(C)c(c4=CC2=NC(=Cc1c3*)C(=C2C)*)[CH](O)C)OC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C 2976;60197;81553 C11244;C18162;C18163 CPD-9093 cpd19434 MNXM49111 Deoxymiroestrol Deoxymiroestrol C20H22O5 342 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C[C@@]2(O)C[C@H]3[C@H]([C@@H]1C1=COc4c([C@H]1C3(C)C)ccc(c4)O)[C@H]2O AZKZPXFWTQSDET-CAXYJRAJSA-N 81554 InChI=1S/C20H22O5/c1-19(2)12-6-20(24)7-13(22)15(16(12)18(20)23)11-8-25-14-5-9(21)3-4-10(14)17(11)19/h3-5,8,12,15-18,21,23-24H,6-7H2,1-2H3/t12-,15-,16-,17-,18-,20+/m1/s1 C18164 cpd19435 MNXM52234 Enterolactone Enterolactone C18H18O4 298 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cccc(c1)C[C@@H]1C(=O)OC[C@H]1Cc1cccc(c1)O HVDGDHBAMCBBLR-PBHICJAKSA-N HMDB06101 81555 InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m1/s1 C18165 cpd19436 MNXM52233 Enterodiol Enterodiol C18H22O4 302 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]([C@@H](Cc1cccc(c1)O)CO)Cc1cccc(c1)O DWONJCNDULPHLV-HOTGVXAUSA-N HMDB05056 81556 InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1 C18166 cpd19437 MNXM9367 Secoisolariciresinol Secoisolariciresinol C20H26O6 362 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]([C@@H](Cc1ccc(c(c1)OC)O)CO)Cc1ccc(c(c1)OC)O PUETUDUXMCLALY-HOTGVXAUSA-N HMDB13692 65004 InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 C18167 CPD-8909 cpd19438 MNXM11355 Diacylglycerylhomoserine Diacylglycerylhomoserine C9H13NO7R2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)O[CH](COC(=O)*)COCC[CH](C(=O)[O-])[NH3+] 81557 C18168 Diacylglycerolhomoserines cpd19439 MNXM17258 Diacylglyceryl-N,N,N-trimethylhomoserine Diacylglyceryl-N,N,N-trimethylhomoserine C12H19NO7R2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)O[CH](COC(=O)*)COCC[CH]([N+](C)(C)C)C(=O)[O-] 81558 C18169 Diacylglycerol-NNN-trimethylhomoserines cpd19440 MNXM771 3-Acetamidopropanal 3-Acetamidopropanal C5H9NO2 115 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CCCNC(=O)C ARJPPNFIEQKVBB-UHFFFAOYSA-N HMDB12880 141327 30322 InChI=1S/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8) C18170 3aap CPD-10687 cpd19441 MNXM80716 Resolvin E1 Resolvin E1 C20H29O5 350 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC[C@H](/C=C/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)[O-])O)O)O AOPOCGPBAIARAV-OTBJXLELSA-M HMDB10410 81559;91000 InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/p-1/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/s1 C18171 CPD66-57 cpd19442 MNXM92161 Carboxyspermidine Carboxyspermidine C8H21N3O2 189 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [NH3+]CCCC[NH2+]CC[CH](C(=O)[O-])[NH3+] ICLFWLHIBPQMFT-ZETCQYMHSA-P 65072;66868 InChI=1S/C8H19N3O2/c9-4-1-2-5-11-6-3-7(10)8(12)13/h7,11H,1-6,9-10H2,(H,12,13)/p+2/t7-/m0/s1 C18172 cspmd CPD-10012 cpd19443 MNXM80717 Resolvin E2 Resolvin E2 C20H29O4 334 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC[C@H](/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)[O-])O)O KPRHYAOSTOHNQA-NNQKPOSRSA-M 133368;81560 InChI=1S/C20H30O4/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(22)16-13-17-20(23)24/h3-4,7-12,14-15,18-19,21-22H,2,5-6,13,16-17H2,1H3,(H,23,24)/p-1/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19-/m1/s1 C18173 CPD66-58 cpd19444 MNXM6202 Carboxynorspermidine Carboxynorspermidine C7H19N3O2 175 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [NH3+]CCC[NH2+]CC[CH](C(=O)[O-])[NH3+] KFJYMJZJSUORBX-LURJTMIESA-P 65070;67204 InChI=1S/C7H17N3O2/c8-3-1-4-10-5-2-6(9)7(11)12/h6,10H,1-5,8-9H2,(H,11,12)/p+2/t6-/m0/s1 C18174 CPD-9995 cpd19445 MNXM723482 5,6-Epoxy-18R-HEPE 5,6-Epoxy-18R-HEPE C20H27O4 332 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC[C@H](/C=C/C=C\C/C=C/C=C/C=C/[CH]1O[CH]1CCCC(=O)[O-])O ZPAJZAMPZXISSE-LZXXFFAVSA-M HMDB62410 81561 InChI=1S/C20H28O4/c1-2-17(21)13-10-8-6-4-3-5-7-9-11-14-18-19(24-18)15-12-16-20(22)23/h3,5-11,13-14,17-19,21H,2,4,12,15-16H2,1H3,(H,22,23)/p-1/b5-3+,8-6-,9-7+,13-10+,14-11+/t17-,18?,19?/m1/s1 C18175 CE7110 CPD66-70 cpd19446 MNXM162725 5S-Hydroperoxy-18R-HEPE 5S-Hydroperoxy-18R-HEPE C20H29O5 350 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OO[C@@H](CCCC(=O)[O-])/C=C/C=C\C/C=C\C/C=C\C=C\[C@@H](CC)O JIOJPWROWDJRKM-NNQKPOSRSA-M 132218;132908;81562 InChI=1S/C20H30O5/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(25-24)16-13-17-20(22)23/h3-4,7-12,14-15,18-19,21,24H,2,5-6,13,16-17H2,1H3,(H,22,23)/p-1/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19-/m1/s1 C18176 CPD66-69 cpd19447 MNXM162598 18R-HEPE 18R-HEPE C20H29O3 318 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC[C@H](/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])O LRWYBGFSVUBWMO-OKIFYYRFSA-M HMDB12611;HMDB62222 132083;132801;81563;90818 InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/p-1/b6-4-,7-5-,12-10-,13-11-,17-15+/t19-/m0/s1 C18177 CE7090 CPD66-68 cpd19448 MNXM80708 Resolvin D1 Resolvin D1 C22H31O5 376 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC/C=C\C[C@@H](/C=C/C=C\C=C\C=C\[C@H]([C@H](C/C=C\CCC(=O)[O-])O)O)O OIWTWACQMDFHJG-CCFUIAGSSA-M HMDB03733 132079;81564 InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/p-1/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20+,21-/m0/s1 C18178 CPD66-64 cpd19449 MNXM80710 Resolvin D2 Resolvin D2 C22H31O5 376 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC/C=C\C[C@@H]([C@@H](/C=C/C=C/C=C\C=C\[C@H](C/C=C\CCC(=O)[O-])O)O)O IKFAUGXNBOBQDM-XFMPMKITSA-M HMDB02294 133367;81565 InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/p-1/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+,21-/m1/s1 C18179 CPD66-65 cpd19450 MNXM32032 1,2,3,4,6,7,8,9-Octachlorodibenzo-p-dioxin 1,2,3,4,6,7,8,9-Octachlorodibenzo-p-dioxin C12Cl8O2 456 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1c2Oc3c(Oc2c(c(c1Cl)Cl)Cl)c(Cl)c(c(c3Cl)Cl)Cl FOIBFBMSLDGNHL-UHFFFAOYSA-N 81566 InChI=1S/C12Cl8O2/c13-1-2(14)6(18)10-9(5(1)17)21-11-7(19)3(15)4(16)8(20)12(11)22-10 C18180 cpd19451 MNXM55686 Growth hormone Growth hormone null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null YIWFXZNIBQBFHR-LURJTMIESA-N HMDB28843 73515 InChI=1S/C8H12N4O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-4,6H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1 C18181 cpd19452 MNXM87182 Thyroid stimulating hormone Thyroid stimulating hormone null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 81567 C18182 cpd19453 MNXM60523 Luteinizing hormone Luteinizing hormone null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 81568 C18183 cpd19454 MNXM53739 Follicle stimulating hormone Follicle stimulating hormone null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 81569 C18184 cpd19455 MNXM46620 Chorionic gonadotropin Chorionic gonadotropin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 81570 C18185 cpd19456 MNXM54774 Gastrin-14 Gastrin-14 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null SSBRJDBGIVUNDK-QOGDCIHTSA-I 75451 InChI=1S/C85H109N17O27S/c1-43(2)34-62(101-75(119)52(86)37-47-40-88-53-16-10-8-14-50(47)53)83(127)97-59(26-31-71(113)114)81(125)96-58(25-30-70(111)112)80(124)95-57(24-29-69(109)110)79(123)94-56(23-28-68(107)108)78(122)93-55(22-27-67(105)106)77(121)91-44(3)74(118)100-63(36-46-18-20-49(103)21-19-46)76(120)90-42-66(104)92-64(38-48-41-89-54-17-11-9-15-51(48)54)84(128)98-60(32-33-130-4)82(126)102-65(39-72(115)116)85(129)99-61(73(87)117)35-45-12-6-5-7-13-45/h5-21,40-41,43-44,52,55-65,88-89,103H,22-39,42,86H2,1-4H3,(H2,87,117)(H,90,120)(H,91,121)(H,92,104)(H,93,122)(H,94,123)(H,95,124)(H,96,125)(H,97,127)(H,98,128)(H,99,129)(H,100,118)(H,101,119)(H,102,126)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)/p-5/t44-,52-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1 C18186 cpd19457 MNXM54776 Gastrin-34 Gastrin-34 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null FMIHGWZLPSIAFY-WGFKALLTSA-I 75437 InChI=1S/C176H253N43O54S/c1-89(2)70-116(205-149(245)103(179)45-53-132(180)222)152(248)189-85-137(227)215-64-23-36-127(215)169(265)203-109(47-55-134(182)224)151(247)188-86-138(228)217-66-27-40-131(217)175(271)219-68-26-39-130(219)171(267)210-122(77-99-82-183-88-190-99)165(261)207-118(72-91(5)6)167(263)214-146(92(7)8)173(269)192-94(10)148(244)211-124(79-145(241)242)174(270)218-67-25-38-129(218)172(268)213-126(87-220)168(264)195-107(35-20-22-63-178)155(251)194-106(34-19-21-62-177)156(252)196-108(46-54-133(181)223)150(246)187-84-136(226)216-65-24-37-128(216)170(266)209-121(76-98-81-185-105-33-18-16-31-102(98)105)164(260)206-117(71-90(3)4)162(258)201-114(52-60-143(237)238)160(256)200-113(51-59-142(235)236)159(255)199-112(50-58-141(233)234)158(254)198-111(49-57-140(231)232)157(253)197-110(48-56-139(229)230)154(250)191-93(9)147(243)204-119(73-96-41-43-100(221)44-42-96)153(249)186-83-135(225)193-120(75-97-80-184-104-32-17-15-30-101(97)104)163(259)202-115(61-69-274-11)161(257)208-123(78-144(239)240)166(262)212-125(176(272)273)74-95-28-13-12-14-29-95/h12-18,28-33,41-44,80-82,88-94,103,106-131,146,184-185,220-221H,19-27,34-40,45-79,83-87,177-179H2,1-11H3,(H2,180,222)(H2,181,223)(H2,182,224)(H,183,190)(H,186,249)(H,187,246)(H,188,247)(H,189,248)(H,191,250)(H,192,269)(H,193,225)(H,194,251)(H,195,264)(H,196,252)(H,197,253)(H,198,254)(H,199,255)(H,200,256)(H,201,258)(H,202,259)(H,203,265)(H,204,243)(H,205,245)(H,206,260)(H,207,261)(H,208,257)(H,209,266)(H,210,267)(H,211,244)(H,212,262)(H,213,268)(H,214,263)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H,272,273)/p-5/t93-,94-,103-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,146-/m0/s1 C18187 cpd19458 MNXM59900 Leptin Leptin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 81571 C18188 cpd19459 MNXM40320 Adiponectin Adiponectin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 81572 C18189 cpd19460 MNXM80697 Resistin Resistin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 81573 C18190 cpd19461 MNXM8020 13-Sophorosyloxydocosanoic acid 13-Sophorosyloxydocosanoic acid C34H63O13 680 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCC[CH](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)CCCCCCCCCCCC(=O)[O-] OAKLJPBSRRDONB-FCILMWLFSA-M 26723 InChI=1S/C34H64O13/c1-2-3-4-5-9-12-15-18-23(19-16-13-10-7-6-8-11-14-17-20-26(37)38)44-34-32(30(42)28(40)25(22-36)46-34)47-33-31(43)29(41)27(39)24(21-35)45-33/h23-25,27-36,39-43H,2-22H2,1H3,(H,37,38)/p-1/t23?,24-,25-,27-,28-,29+,30+,31-,32-,33+,34-/m1/s1 C18191 DIGLUCO-DOCOSANOATE cpd19462 MNXM88976 Vitamin D4 Vitamin D4 C28H46O 398 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CCC(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CC[C@@H](C(C)C)C)C)C)/C1 DIPPFEXMRDPFBK-JPWDPSJFSA-N 33237 InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3/b23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1 C18192 cpd19463 MNXM88977 Vitamin D5 Vitamin D5 C29H48O 412 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)CCC1=C)C RMDJVOZETBHEAR-LQYWTLTGSA-N HMDB40586 33279 InChI=1S/C29H48O/c1-7-23(20(2)3)12-10-22(5)27-16-17-28-24(9-8-18-29(27,28)6)13-14-25-19-26(30)15-11-21(25)4/h13-14,20,22-23,26-28,30H,4,7-12,15-19H2,1-3,5-6H3/b24-13+,25-14-/t22-,23-,26+,27-,28+,29-/m1/s1 C18193 cpd19464 MNXM33104 11-cis-3-Hydroxyretinal 11-cis-3-Hydroxyretinal C20H28O2 300 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C=C(/C=C\C=C(\C=C\C1=C(C)C[C@H](CC1(C)C)O)/C)\C QPRQNCDEPWLQRO-NIKQCJNBSA-N 66898;81574 InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+/t18-/m1/s1 C18195 CPD-14329 cpd19465 MNXM6516 all-trans-3-Hydroxyretinal all-trans-3-Hydroxyretinal C20H28O2 300 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C)\C QPRQNCDEPWLQRO-ZCEAMUHZSA-N 52228;81575 InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m1/s1 C18196 CPD-14334 cpd19466 MNXM66155 Oxyntomodulin Oxyntomodulin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 81576 C18197 cpd19467 MNXM78080 Proadrenomedullin N-terminal 20 peptide Proadrenomedullin N-terminal 20 peptide null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 81577 C18198 cpd19468 MNXM45841 Cathelicidin Cathelicidin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 81578 C18199 cpd19469 MNXM52561 Erythropoietin Erythropoietin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 81579 C18200 epo cpd19470 MNXM78139 Prolactin Prolactin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 81580 C18201 cpd19471 MNXM6140 8-Methyl-6-nonenoic acid 8-Methyl-6-nonenoic acid C10H17O2 170 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCCC/C=C/C(C)C OCALSPDXYQHUHA-FNORWQNLSA-M HMDB12183 81581 InChI=1S/C10H18O2/c1-9(2)7-5-3-4-6-8-10(11)12/h5,7,9H,3-4,6,8H2,1-2H3,(H,11,12)/p-1/b7-5+ C18202 CPD-9329 cpd19472 MNXM34288 2,2',4,4',5-Pentabromodiphenyl ether 2,2',4,4',5-Pentabromodiphenyl ether C12H5Br5O 565 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Brc1ccc(c(c1)Br)Oc1cc(Br)c(cc1Br)Br WHPVYXDFIXRKLN-UHFFFAOYSA-N HMDB37516 81582 InChI=1S/C12H5Br5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H C18203 cpd19473 MNXM34295 2,2',4,5'-Tetrabromodiphenyl ether 2,2',4,5'-Tetrabromodiphenyl ether C12H6Br4O 486 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Brc1ccc(c(c1)Br)Oc1cc(Br)ccc1Br QWVDUBDYUPHNHY-UHFFFAOYSA-N 81583 InChI=1S/C12H6Br4O/c13-7-2-4-11(10(16)5-7)17-12-6-8(14)1-3-9(12)15/h1-6H C18204 cpd19474 MNXM34292 2,2',4,4'-Tetrabromodiphenyl ether 2,2',4,4'-Tetrabromodiphenyl ether C12H6Br4O 486 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Brc1ccc(c(c1)Br)Oc1ccc(cc1Br)Br XYBSIYMGXVUVGY-UHFFFAOYSA-N HMDB37547 81584 InChI=1S/C12H6Br4O/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6H C18205 cpd19475 MNXM46914 cis-11-Methyl-2-dodecenoic acid cis-11-Methyl-2-dodecenoic acid C13H23O2 212 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(CCCCCCC/C=C\C(=O)[O-])C SNTXNGAQYNSTHI-LUAWRHEFSA-M 81585 InChI=1S/C13H24O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h9,11-12H,3-8,10H2,1-2H3,(H,14,15)/p-1/b11-9- C18206 cpd19476 MNXM40198 Activin AB Activin AB null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 81586 C18208 cpd19477 MNXM40199 Activin B Activin B null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 81587 C18209 cpd19478 MNXM77032 Placental lactogen Placental lactogen null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 81588 C18210 cpd19479 MNXM4019 Isopimara-7,15-diene Isopimara-7,15-diene C20H32 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCCC3(C)C)C1 VCOVNILQQQZROK-QGZVKYPTSA-N 52280 InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17-,19-,20+/m0/s1 C18211 CPD-8699 cpd19480 MNXM58509 Jamaicamide A Jamaicamide A C27H36BrClN2O4 567 ModelSEED 0 1 0 null 0 10000000 10000000 null null null BrC#CCCC/C(=C\Cl)/CC[CH](/C=C/CCC(=O)NCC/C(=C\C(=O)N1[C@@H](C)C=CC1=O)/OC)C NAIKIJSSBJHCBL-VIPNTUGYSA-N 81589 InChI=1S/C27H36BrClN2O4/c1-21(12-14-23(20-29)10-5-4-8-17-28)9-6-7-11-25(32)30-18-16-24(35-3)19-27(34)31-22(2)13-15-26(31)33/h6,9,13,15,19-22H,4-5,7,10-12,14,16,18H2,1-3H3,(H,30,32)/b9-6+,23-20+,24-19+/t21?,22-/m0/s1 C18212 CPD-17689 cpd19481 MNXM58510 Jamaicamide B Jamaicamide B C27H37ClN2O4 488 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C#CCCC/C(=C\Cl)/CC[CH](/C=C/CCC(=O)NCC/C(=C\C(=O)N1[C@@H](C)C=CC1=O)/OC)C KZVHAGNFWJIOMX-YIEYWENTSA-N 81590 InChI=1S/C27H37ClN2O4/c1-5-6-7-11-23(20-28)15-13-21(2)10-8-9-12-25(31)29-18-17-24(34-4)19-27(33)30-22(3)14-16-26(30)32/h1,8,10,14,16,19-22H,6-7,9,11-13,15,17-18H2,2-4H3,(H,29,31)/b10-8+,23-20+,24-19+/t21?,22-/m0/s1 C18213 CPD-17690 cpd19482 MNXM58511 Jamaicamide C Jamaicamide C C27H39ClN2O4 490 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CCCC/C(=C\Cl)/CC[CH](/C=C/CCC(=O)NCC/C(=C\C(=O)N1[C@@H](C)C=CC1=O)/OC)C PRVBXXHHHXSICY-YIEYWENTSA-N 81591 InChI=1S/C27H39ClN2O4/c1-5-6-7-11-23(20-28)15-13-21(2)10-8-9-12-25(31)29-18-17-24(34-4)19-27(33)30-22(3)14-16-26(30)32/h5,8,10,14,16,19-22H,1,6-7,9,11-13,15,17-18H2,2-4H3,(H,29,31)/b10-8+,23-20+,24-19+/t21?,22-/m0/s1 C18214 CPD-17691 cpd19483 MNXM10825 Bis(4-hydroxyphenyl)methanol Bis(4-hydroxyphenyl)methanol C13H12O3 216 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH](c1ccc(cc1)O)c1ccc(cc1)O CIDJXBNFIKRPHX-UHFFFAOYSA-N 81592 InChI=1S/C13H12O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13-16H C18215 cpd19484 MNXM10203 4-Hydroxyphenyl-4-hydroxybenzoate 4-Hydroxyphenyl-4-hydroxybenzoate C13H10O4 230 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(cc1)OC(=O)c1ccc(cc1)O OQBPCYUKFSJTDU-UHFFFAOYSA-N 81593 InChI=1S/C13H10O4/c14-10-3-1-9(2-4-10)13(16)17-12-7-5-11(15)6-8-12/h1-8,14-15H C18216 cpd19485 MNXM4951 16-Feruloyloxypalmitate 16-Feruloyloxypalmitate C26H39O6 448 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1cc(/C=C/C(=O)OCCCCCCCCCCCCCCCC(=O)[O-])ccc1O DCZDUZNVOVFUCD-HTXNQAPBSA-M 55330;55331 InChI=1S/C26H40O6/c1-31-24-21-22(16-18-23(24)27)17-19-26(30)32-20-14-12-10-8-6-4-2-3-5-7-9-11-13-15-25(28)29/h16-19,21,27H,2-15,20H2,1H3,(H,28,29)/p-1/b19-17+ C18217 CPD-11591 cpd19486 MNXM2459 16-Hydroxypalmitate 16-Hydroxypalmitate C16H31O3 272 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OCCCCCCCCCCCCCCCC(=O)[O-] UGAGPNKCDRTDHP-UHFFFAOYSA-M HMDB06294 55328;55329 InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)/p-1 C18218 16-HYDROXYPALMITATE cpd19487 MNXM7621 Palustradienol Palustradienol C20H32O 288 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@]1(C)CCC[C@]2([C@H]1CCC1=C2CCC(=C1)C(C)C)C PMRGRURZTGRVDP-SLFFLAALSA-N 81594 InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12,14,18,21H,5-11,13H2,1-4H3/t18-,19-,20+/m0/s1 C18219 CPD-8714 cpd19488 MNXM7620 Palustradienal Palustradienal C20H30O 286 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[C@]1(C)CCC[C@]2([C@H]1CCC1=C2CCC(=C1)C(C)C)C MDWQSNIQXHNTCK-SLFFLAALSA-N 81595 InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12-14,18H,5-11H2,1-4H3/t18-,19-,20+/m0/s1 C18220 CPD-8716 cpd19489 MNXM5795 Isopimaradienol Isopimaradienol C20H32O 288 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)CO)C1 DUEINKIQNGZKPL-VYJAJWGXSA-N 52484 InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,16-17,21H,1,6,8-14H2,2-4H3/t16-,17-,18-,19-,20+/m0/s1 C18221 CPD-8726 cpd19490 MNXM3623 Isopimaradienal Isopimaradienal C20H30O 286 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C=O)C1 NLLZQKHFTCHPED-VYJAJWGXSA-N 52485 InChI=1S/C20H30O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,14,16-17H,1,6,8-13H2,2-4H3/t16-,17-,18-,19-,20+/m0/s1 C18222 CPD-8728 cpd19491 MNXM5300 Stemar-13-ene Stemar-13-ene C20H32 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=C[C@@H]2CC[C@@H]3[C@]([C@@]42C[C@@H]1CC4)(C)CCCC3(C)C MCRAOCBPZAIHJQ-QBYKVAOYSA-N 50069 InChI=1S/C20H32/c1-14-12-16-6-7-17-18(2,3)9-5-10-19(17,4)20(16)11-8-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16+,17+,19+,20-/m1/s1 C18223 CPD-4752 cpd19492 MNXM4830 Stemod-13(17)-ene Stemod-13(17)-ene C20H32 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C1CC[C@@]23C[C@H]1C[C@@H]2CC[C@@H]1[C@]3(C)CCCC1(C)C GNNRCBBKCVNPSC-VDWQKOAOSA-N 50068 InChI=1S/C20H32/c1-14-8-11-20-13-15(14)12-16(20)6-7-17-18(2,3)9-5-10-19(17,20)4/h15-17H,1,5-13H2,2-4H3/t15-,16-,17-,19-,20+/m0/s1 C18224 CPD-9907 cpd19493 MNXM1807 9beta-Pimara-7,15-diene 9beta-Pimara-7,15-diene C20H32 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@]2(C)CCCC3(C)C)C1 VCOVNILQQQZROK-PIKOESSRSA-N 50067 InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17+,19-,20-/m1/s1 C18225 CPD-4754 cpd19494 MNXM2821 ent-Cassa-12,15-diene ent-Cassa-12,15-diene C20H32 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC1=CC[C@@H]2[C@@H]([C@@H]1C)CC[C@H]1[C@@]2(C)CCCC1(C)C JQPDOKGAOXSRJD-SVEODPQUSA-N 50060 InChI=1S/C20H32/c1-6-15-8-10-17-16(14(15)2)9-11-18-19(3,4)12-7-13-20(17,18)5/h6,8,14,16-18H,1,7,9-13H2,2-5H3/t14-,16-,17-,18-,20+/m1/s1 C18226 CPD-4751 cpd19495 MNXM5148 ent-Pimara-8(14),15-diene ent-Pimara-8(14),15-diene C20H32 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C[C@@]1(C)CC[C@@H]2C(=C1)CC[C@H]1[C@@]2(C)CCCC1(C)C XDSYKASBVOZOAG-JYBIWHBTSA-N 50063 InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19+,20+/m1/s1 C18228 CPD-7097 cpd19496 MNXM3992 Fusicocca-2,10(14)-diene Fusicocca-2,10(14)-diene C20H32 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H]1CCC2=C(CC[C@@]2(CC2=C(CC[C@@H]12)C)C)C(C)C PZSFDLBSQBBRAM-GZRFBZBPSA-N 52463 InChI=1S/C20H32/c1-13(2)16-10-11-20(5)12-18-15(4)6-8-17(18)14(3)7-9-19(16)20/h13-14,17H,6-12H2,1-5H3/t14-,17-,20+/m0/s1 C18229 CPD-12805 cpd19497 MNXM2506 Calcitroic acid Calcitroic acid C23H33O4 374 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)C[C@@H](C1=C)O)C MBLYZRMZFUWLOZ-ZTIKAOTBSA-M HMDB06472 350159 47828;58715 InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/p-1/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1 C18230 CPD-10578 cpd19498 MNXM4500 Calcitetrol Calcitetrol C27H44O4 432 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CC[CH](C(O)(C)C)O)C)C)/C1 WFZKUWGUJVKMHC-UKBUZQLGSA-N HMDB06228 215622 47799 InChI=1S/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25-,27-/m1/s1 C18231 CPD-10577 cpd19499 MNXM8480 Cytochrome cL Cytochrome cL null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 81596 C18233 Cytochromes-CL-Ox cpd19500 MNXM11251 Reduced cytochrome cL Reduced cytochrome cL null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 81597 C18234 Cytochromes-CL-Red cpd19501 MNXM2726 S-(Hydroxymethyl)mycothiol S-(Hydroxymethyl)mycothiol C18H32N2O13S 516 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCSC[C@@H](C(=O)N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)NC(=O)C QHDGYCVBKYWETJ-QFVXKRNMSA-N 61586 InChI=1S/C18H32N2O13S/c1-5(23)19-6(3-34-4-22)17(31)20-8-10(25)9(24)7(2-21)32-18(8)33-16-14(29)12(27)11(26)13(28)15(16)30/h6-16,18,21-22,24-30H,2-4H2,1H3,(H,19,23)(H,20,31)/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,16-,18+/m0/s1 C18235 S-HYDROXYMETHYLMYCOTHIOL cpd19502 MNXM9521 1,2,3,4-Tetrachlorobenzene 1,2,3,4-Tetrachlorobenzene C6H2Cl4 214 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1c(Cl)ccc(c1Cl)Cl GBDZXPJXOMHESU-UHFFFAOYSA-N 18855 InChI=1S/C6H2Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H C18236 cpd19503 MNXM2838 Molybdoenzyme molybdenum cofactor Molybdoenzyme molybdenum cofactor C10H10MoN5O8PS2 523 ModelSEED -2 1 0 null 0 10000000 10000000 null null null Nc1nc2N[C@@H]3O[C@H](COP(=O)([O-])[O-])C4=C([C@@H]3Nc2c(=O)[nH]1)S[Mo](=O)(=O)S4 HDAJUGGARUFROU-JSUDGWJLSA-J 71302;71306 InChI=1S/C10H14N5O6PS2.Mo.2O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;;/q;+2;;/p-4/t2-,3+,9-;;;/m1.../s1 C18237 CPD-8123 cpd19504 MNXM6500 cis-Chlorobenzene dihydrodiol cis-Chlorobenzene dihydrodiol C6H4Cl4O2 248 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](O)C(=C(C(=C1Cl)Cl)Cl)Cl QMPJUPQCSWMOMB-OLQVQODUSA-N 23310 InChI=1S/C6H4Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h5-6,11-12H/t5-,6+ C18238 cpd19505 MNXM725870 Precursor Z Precursor Z C10H13N5O8P 363 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Nc1nc2N[C@@H]3O[C@@H]4COP(=O)(O[C@@H]4C([C@@H]3Nc2c(=O)[nH]1)(O)O)[O-] CZAKJJUNKNPTTO-AJFJRRQVSA-N HMDB59639 InChI=1S/C10H14N5O8P/c11-9-14-6-3(7(16)15-9)12-4-8(13-6)22-2-1-21-24(19,20)23-5(2)10(4,17)18/h2,4-5,8,12,17-18H,1H2,(H,19,20)(H4,11,13,14,15,16)/t2-,4-,5+,8-/m1/s1 cpmp cpd19506 MNXM9138 Tetrachlorocatechol Tetrachlorocatechol C6HCl4O2 246 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Oc1c([O-])c(Cl)c(c(c1Cl)Cl)Cl RRBMVWQICIXSEO-UHFFFAOYSA-M 26889 InChI=1S/C6H2Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H/p-1 C18240 cpd19507 MNXM12995 Tetrachloro-cis,cis-muconate Tetrachloro-cis,cis-muconate C6Cl4O4 278 ModelSEED -2 1 0 null 0 10000000 10000000 null null null Cl/C(=C(/C(=O)[O-])\Cl)/C(=C(\C(=O)[O-])/Cl)/Cl OPEJMVTXTHBTBS-CCAGOZQPSA-L 26887;38441 InChI=1S/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)/p-2/b3-1-,4-2- C18241 cpd19508 MNXM34389 2,3,5-Trichlorodienelactone 2,3,5-Trichlorodienelactone C6Cl3O4 242 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C(=C/1\OC(=O)C(=C1Cl)Cl)/Cl DDHLNXMDAUDTBS-ONEGZZNKSA-M HMDB60360 19296 InChI=1S/C6HCl3O4/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h(H,10,11)/p-1/b4-3+ C18242 cpd19509 MNXM8039 2,3,5-Trichloromaleylacetate 2,3,5-Trichloromaleylacetate C6HCl3O5 260 ModelSEED -2 1 0 null 0 10000000 10000000 null null null Cl[CH](C(=O)/C(=C(\C(=O)[O-])/Cl)/Cl)C(=O)[O-] ADCWUQBAGPEBME-UPHRSURJSA-L HMDB60361 19297 InChI=1S/C6H3Cl3O5/c7-1(2(8)5(11)12)4(10)3(9)6(13)14/h3H,(H,11,12)(H,13,14)/p-2/b2-1- C18243 cpd19510 MNXM34512 2,4-Dichloro-3-oxoadipate 2,4-Dichloro-3-oxoadipate C6H4Cl2O5 228 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[CH](C(=O)[CH](C(=O)[O-])Cl)Cl PWUASGXACKVWSY-UHFFFAOYSA-L 19345 InChI=1S/C6H6Cl2O5/c7-2(1-3(9)10)5(11)4(8)6(12)13/h2,4H,1H2,(H,9,10)(H,12,13)/p-2 C18244 cpd19511 MNXM164396 8-epi-Cedrol 8-epi-Cedrol C15H26O 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@@H]1CC[CH]2[C@@]31CC[C@]([C@@H](C3)C2(C)C)(C)O SVURIXNDRWRAFU-SUWDNJBVSA-N 81598 InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11?,12-,14+,15+/m1/s1 C18245 CPD-10756 cpd19512 MNXM9519 1,1,1-Trichloroethane 1,1,1-Trichloroethane C2H3Cl3 132 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(Cl)(Cl)Cl UOCLXMDMGBRAIB-UHFFFAOYSA-N HMDB41791 36015 InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3 C18246 111-TRICHLOROETHANE cpd19513 MNXM9520 1,1-Dichloroethane 1,1-Dichloroethane C2H4Cl2 98 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(Cl)Cl SCYULBFZEHDVBN-UHFFFAOYSA-N 81599 InChI=1S/C2H4Cl2/c1-2(3)4/h2H,1H3 C18247 cpd19514 MNXM10926 Chloroethane Chloroethane C2H5Cl 64 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCl HRYZWHHZPQKTII-UHFFFAOYSA-N 47554;36019 InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3 C18248 cpd19515 MNXM11006 cis-4,5-Dihydroxy-4,5-dihydropyrene cis-4,5-Dihydroxy-4,5-dihydropyrene C16H12O2 236 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](O)c2cccc3c2c2c1cccc2cc3 NIUGQCSXPHANNG-IYBDPMFKSA-N 81600 InChI=1S/C16H12O2/c17-15-11-5-1-3-9-7-8-10-4-2-6-12(16(15)18)14(10)13(9)11/h1-8,15-18H/t15-,16+ C18249 cpd19516 MNXM6862 4,5-Dihydroxypyrene 4,5-Dihydroxypyrene C16H10O2 234 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1c2cccc3c2c2c(c1O)cccc2cc3 UKDSXSFLFJKPSJ-UHFFFAOYSA-N 81601 InChI=1S/C16H10O2/c17-15-11-5-1-3-9-7-8-10-4-2-6-12(16(15)18)14(10)13(9)11/h1-8,17-18H C18250 cpd19517 MNXM9068 Pyrene-4,5-dione Pyrene-4,5-dione C16H8O2 232 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1c2cccc3c2c2c(c1=O)cccc2cc3 JKCATVQPENLMQJ-UHFFFAOYSA-N 81602 InChI=1S/C16H8O2/c17-15-11-5-1-3-9-7-8-10-4-2-6-12(16(15)18)14(10)13(9)11/h1-8H C18251 cpd19518 MNXM9011 Phenanthrene-4,5-dicarboxylate Phenanthrene-4,5-dicarboxylate C16H8O4 266 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1cccc2c1c1c(cc2)cccc1C(=O)[O-] RAGXPRCIICFJIK-UHFFFAOYSA-L 81603 InChI=1S/C16H10O4/c17-15(18)11-5-1-3-9-7-8-10-4-2-6-12(16(19)20)14(10)13(9)11/h1-8H,(H,17,18)(H,19,20)/p-2 C18252 cpd19519 MNXM12628 Phenanthrene-4-carboxylate Phenanthrene-4-carboxylate C15H9O2 222 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1cccc2c1c1ccccc1cc2 HHZVGTSZLAQRSM-UHFFFAOYSA-M 81604 InChI=1S/C15H10O2/c16-15(17)13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9H,(H,16,17)/p-1 C18253 cpd19520 MNXM12821 Pyrene-4,5-oxide Pyrene-4,5-oxide C16H10O 218 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1cc2[CH]3O[CH]3c3c4c2c(c1)ccc4ccc3 RJCXKHSGIOKCID-UHFFFAOYSA-N 81605 InChI=1S/C16H10O/c1-3-9-7-8-10-4-2-6-12-14(10)13(9)11(5-1)15-16(12)17-15/h1-8,15-16H C18254 cpd19521 MNXM22120 trans-4,5-Dihydroxy-4,5-dihydropyrene trans-4,5-Dihydroxy-4,5-dihydropyrene C16H12O2 236 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](O)c2cccc3c2c2c1cccc2cc3 NIUGQCSXPHANNG-HOTGVXAUSA-N 81606 InChI=1S/C16H12O2/c17-15-11-5-1-3-9-7-8-10-4-2-6-12(16(15)18)14(10)13(9)11/h1-8,15-18H/t15-,16-/m0/s1 C18255 cpd19522 MNXM10986 cis-3,4-Phenanthrenedihydrodiol-4-carboxylate cis-3,4-Phenanthrenedihydrodiol-4-carboxylate C15H11O4 256 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@]1(O)[C@H](O)C=Cc2c1c1ccccc1cc2 WBAZPUVNIAXCFM-IUODEOHRSA-M 81607 InChI=1S/C15H12O4/c16-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)15(12,19)14(17)18/h1-8,12,16,19H,(H,17,18)/p-1/t12-,15-/m1/s1 C18256 cpd19523 MNXM21403 Pyrene-1,6-dione Pyrene-1,6-dione C16H8O2 232 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C=Cc2c3c1ccc1c3c(cc2)C(=O)C=C1 YFPSDOXLHBDCOR-UHFFFAOYSA-N 81608 InChI=1S/C16H8O2/c17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h1-8H C18257 cpd19524 MNXM21404 Pyrene-1,8-dione Pyrene-1,8-dione C16H8O2 232 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C=Cc2c3c1ccc1c3c(cc2)C=CC1=O XETOQIJGUBNXLQ-UHFFFAOYSA-N 81609 InChI=1S/C16H8O2/c17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h1-8H C18258 cpd19525 MNXM9626 1-Methoxypyrene 1-Methoxypyrene C17H12O 232 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc2c3c1ccc1c3c(cc2)ccc1 CPPFVJLHDNOVTN-UHFFFAOYSA-N HMDB60324 81610 InChI=1S/C17H12O/c1-18-15-10-8-13-6-5-11-3-2-4-12-7-9-14(15)17(13)16(11)12/h2-10H,1H3 C18259 cpd19526 MNXM13856 1,6-Dimethoxypyrene 1,6-Dimethoxypyrene C18H14O2 262 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc2c3c1ccc1c3c(cc2)c(cc1)OC WFKVWBRLOQDNIT-UHFFFAOYSA-N HMDB60337 81611 InChI=1S/C18H14O2/c1-19-15-9-5-11-4-8-14-16(20-2)10-6-12-3-7-13(15)17(11)18(12)14/h3-10H,1-2H3 C18260 cpd19527 MNXM9615 1-Hydroxy-6-methoxypyrene 1-Hydroxy-6-methoxypyrene C17H12O2 248 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc2c3c1ccc1c3c(cc2)c(cc1)O BVDKRJLKWHAGMW-UHFFFAOYSA-N HMDB60321 81612 InChI=1S/C17H12O2/c1-19-15-9-5-11-2-6-12-14(18)8-4-10-3-7-13(15)17(11)16(10)12/h2-9,18H,1H3 C18261 cpd19528 MNXM9627 1-Methoxypyrene-6,7-oxide 1-Methoxypyrene-6,7-oxide C17H12O2 248 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc2c3c1ccc1=C[CH]4[CH](c(c31)cc2)O4 NKUNJGBFRAVFHT-UHFFFAOYSA-N 81613 InChI=1S/C17H12O2/c1-18-13-7-4-9-2-6-12-16-10(8-14-17(12)19-14)3-5-11(13)15(9)16/h2-8,14,17H,1H3 C18262 cpd19529 MNXM9548 1,6-Dihydroxypyrene 1,6-Dihydroxypyrene C16H10O2 234 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc2c3c1ccc1c3c(cc2)c(cc1)O RQJSAJJBBSJUFF-UHFFFAOYSA-N 81614 InChI=1S/C16H10O2/c17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h1-8,17-18H C18263 cpd19530 MNXM9549 1,8-Dihydroxypyrene 1,8-Dihydroxypyrene C16H10O2 234 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc2c3c1ccc1c3c(cc2)ccc1O KLWGBGFNUZJVQM-UHFFFAOYSA-N 81615 InChI=1S/C16H10O2/c17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h1-8,17-18H C18264 cpd19531 MNXM9618 1-Hydroxypyrene-6,7-oxide 1-Hydroxypyrene-6,7-oxide C16H10O2 234 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc2c3c1ccc1=C[CH]4[CH](c(c31)cc2)O4 ICDHGNQFNWCXKM-UHFFFAOYSA-N 81616 InChI=1S/C16H10O2/c17-12-6-3-8-1-5-11-15-9(7-13-16(11)18-13)2-4-10(12)14(8)15/h1-7,13,16-17H C18265 cpd19532 MNXM9619 1-Hydroxypyrene-7,8-oxide 1-Hydroxypyrene-7,8-oxide C16H10O2 234 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc2c3c1ccc1c3c(=C[CH]3[CH]1O3)cc2 MCPCTMSTXTVYSJ-UHFFFAOYSA-N 81617 InChI=1S/C16H10O2/c17-12-6-3-8-1-2-9-7-13-16(18-13)11-5-4-10(12)14(8)15(9)11/h1-7,13,16-17H C18266 cpd19533 MNXM12820 Pyrene-1,2-oxide Pyrene-1,2-oxide C16H10O 218 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1cc2ccc3=C[CH]4[CH](c5c3c2c(c1)cc5)O4 IRYBKFGKUNZRSI-UHFFFAOYSA-N 81618 InChI=1S/C16H10O/c1-2-9-4-5-11-8-13-16(17-13)12-7-6-10(3-1)14(9)15(11)12/h1-8,13,16H C18267 cpd19534 MNXM35187 2-Hydroxypyrene 2-Hydroxypyrene C16H10O 218 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc2ccc3c4c2c(c1)ccc4ccc3 NKFFJDXMGAZKEQ-UHFFFAOYSA-N 81619 InChI=1S/C16H10O/c17-14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11/h1-9,17H C18268 cpd19535 MNXM13945 1-Pyrenylsulfate 1-Pyrenylsulfate C16H9O4S 298 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)Oc1ccc2c3c1ccc1c3c(cc2)ccc1 PPWRGGIIPLXGJL-UHFFFAOYSA-M 81620 InChI=1S/C16H10O4S/c17-21(18,19)20-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,(H,17,18,19)/p-1 C18269 cpd19536 MNXM10784 Benzo[a]pyrene-cis-4,5-dihydrodiol Benzo[a]pyrene-cis-4,5-dihydrodiol C20H14O2 286 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](O)c2cccc3c2c2c1cc1ccccc1c2cc3 OYOQHRXJXXTZII-UXHICEINSA-N 5694091 81621 InChI=1S/C20H14O2/c21-19-15-7-3-5-11-8-9-14-13-6-2-1-4-12(13)10-16(20(19)22)18(14)17(11)15/h1-10,19-22H/t19-,20+/m1/s1 C18270 cpd19537 MNXM11007 cis-4-(7-Hydroxtpyren-8-yl)-2-oxobut-3-enoate cis-4-(7-Hydroxtpyren-8-yl)-2-oxobut-3-enoate C20H11O4 316 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(C(=O)[O-])/C=C\c1c(O)cc2c3c1ccc1c3c(cc2)ccc1 XDSTVDYTLSEQEM-HJWRWDBZSA-M 81622 InChI=1S/C20H12O4/c21-16(20(23)24)9-8-14-15-7-6-12-3-1-2-11-4-5-13(10-17(14)22)19(15)18(11)12/h1-10,22H,(H,23,24)/p-1/b9-8- C18271 cpd19538 MNXM8429 cis-4-(8-Hydroxypyren-7-yl)-2-oxobut-3-enoate cis-4-(8-Hydroxypyren-7-yl)-2-oxobut-3-enoate C20H11O4 316 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(=O)/C=C\c1cc2ccc3c4c2c(c1O)ccc4ccc3 VGEQGUNFRLONKV-CLFYSBASSA-M 81623 InChI=1S/C20H12O4/c21-16(20(23)24)9-7-14-10-13-5-4-11-2-1-3-12-6-8-15(19(14)22)18(13)17(11)12/h1-10,22H,(H,23,24)/p-1/b9-7- C18272 cpd19539 MNXM15016 7,8-Dihydropyrene-8-carboxylate 7,8-Dihydropyrene-8-carboxylate C17H11O2 248 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]1CC=c2c3c1ccc1c3c(cc2)ccc1 KJCULGPSFZKSBJ-UHFFFAOYSA-M 81624 InChI=1S/C17H12O2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-8,14H,9H2,(H,18,19)/p-1 C18273 cpd19540 MNXM15015 7,8-Dihydropyrene-7-carboxylate 7,8-Dihydropyrene-7-carboxylate C17H11O2 248 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]1Cc2ccc3c4c2c(=C1)ccc4ccc3 BGDJGAAPLUVPMU-UHFFFAOYSA-M 81625 InChI=1S/C17H12O2/c18-17(19)14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11/h1-8,14H,9H2,(H,18,19)/p-1 C18274 cpd19541 MNXM114492 Benzo[a]pyrene-cis-7,8-dihydrodiol Benzo[a]pyrene-cis-7,8-dihydrodiol C20H14O2 286 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1C=Cc2c([C@H]1O)cc1c3c2ccc2c3c(cc1)ccc2 YDXRLMMGARHIIC-FXAWDEMLSA-N 5692212 81626 InChI=1S/C20H14O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10,17,20-22H/t17-,20+/m0/s1 C18275 cpd19542 MNXM10785 Benzo[a]pyrene-cis-9,10-dihydrodiol Benzo[a]pyrene-cis-9,10-dihydrodiol C20H14O2 286 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1C=Cc2c([C@@H]1O)c1ccc3c4c1c(c2)ccc4ccc3 GHARBPKRUUKTCI-OXQOHEQNSA-N 81627 InChI=1S/C20H14O2/c21-16-9-7-14-10-13-5-4-11-2-1-3-12-6-8-15(18(13)17(11)12)19(14)20(16)22/h1-10,16,20-22H/t16-,20-/m1/s1 C18276 cpd19543 MNXM8136 4,5-Chrysenedicarboxylate 4,5-Chrysenedicarboxylate C20H10O4 316 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1cc2ccccc2c2c1c1c(cccc1C(=O)[O-])cc2 QBOGQZZZDOFBTQ-UHFFFAOYSA-L 81628 InChI=1S/C20H12O4/c21-19(22)15-7-3-5-11-8-9-14-13-6-2-1-4-12(13)10-16(20(23)24)18(14)17(11)15/h1-10H,(H,21,22)(H,23,24)/p-2 C18277 cpd19544 MNXM10462 9,10-Dihydroxybenzo[a]pyrene 9,10-Dihydroxybenzo[a]pyrene C20H12O2 284 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc2c(c1O)c1ccc3c4c1c(c2)ccc4ccc3 UMJIZEKULDXYAK-UHFFFAOYSA-N 81629 InChI=1S/C20H12O2/c21-16-9-7-14-10-13-5-4-11-2-1-3-12-6-8-15(18(13)17(11)12)19(14)20(16)22/h1-10,21-22H C18278 cpd19545 MNXM10149 4,5-Dihydroxybenzo[a]pyrene 4,5-Dihydroxybenzo[a]pyrene C20H12O2 284 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1c(O)c2cccc3c2c2c1cc1ccccc1c2cc3 AFDHSXYOTGMEAP-UHFFFAOYSA-N 81630 InChI=1S/C20H12O2/c21-19-15-7-3-5-11-8-9-14-13-6-2-1-4-12(13)10-16(20(19)22)18(14)17(11)15/h1-10,21-22H C18279 cpd19546 MNXM9660 11,12-Dihydroxybenzo[a]pyrene 11,12-Dihydroxybenzo[a]pyrene C20H12O2 284 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1c2cccc3c2c2c(c1O)c1ccccc1cc2cc3 PDJGMYRLJBMBHN-UHFFFAOYSA-N 81631 InChI=1S/C20H12O2/c21-19-15-7-3-5-11-8-9-13-10-12-4-1-2-6-14(12)18(20(19)22)17(13)16(11)15/h1-10,21-22H C18280 cpd19547 MNXM13960 10-Oxabenzo[def]chrysen-9-one 10-Oxabenzo[def]chrysen-9-one C19H10O2 270 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1ccc2c(o1)c1ccc3c4c1c(c2)ccc4ccc3 NHGPSFSQAVBCRE-UHFFFAOYSA-N 81632 InChI=1S/C19H10O2/c20-16-9-7-14-10-13-5-4-11-2-1-3-12-6-8-15(19(14)21-16)18(13)17(11)12/h1-10H C18281 cpd19548 MNXM14858 5-Chrysenecarboxylate 5-Chrysenecarboxylate C19H11O2 272 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1cc2ccccc2c2c1c1ccccc1cc2 IWNPACVXSUBITM-UHFFFAOYSA-M 81633 InChI=1S/C19H12O2/c20-19(21)17-11-13-6-2-3-7-14(13)16-10-9-12-5-1-4-8-15(12)18(16)17/h1-11H,(H,20,21)/p-1 C18282 cpd19549 MNXM14731 4-Chrysenecarboxylate 4-Chrysenecarboxylate C19H11O2 272 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1cccc2c1c1ccc3c(c1cc2)cccc3 VIHCWMSLKDZZNU-UHFFFAOYSA-M 81634 InChI=1S/C19H12O2/c20-19(21)17-7-3-5-13-9-10-15-14-6-2-1-4-12(14)8-11-16(15)18(13)17/h1-11H,(H,20,21)/p-1 C18283 cpd19550 MNXM10783 Benzo[a]pyrene-cis-11,12-dihydrodiol Benzo[a]pyrene-cis-11,12-dihydrodiol C20H14O2 286 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1c2cccc3c2c2c([C@@H]1O)c1ccccc1cc2cc3 SGHZUKBSLLOHPU-UXHICEINSA-N 81635 InChI=1S/C20H14O2/c21-19-15-7-3-5-11-8-9-13-10-12-4-1-2-6-14(12)18(20(19)22)17(13)16(11)15/h1-10,19-22H/t19-,20+/m1/s1 C18284 cpd19551 MNXM10786 Benzo[a]pyrene-trans-11,12-dihydrodiol Benzo[a]pyrene-trans-11,12-dihydrodiol C20H14O2 286 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1c2cccc3c2c2c([C@H]1O)c1ccccc1cc2cc3 SGHZUKBSLLOHPU-WOJBJXKFSA-N 81636 InChI=1S/C20H14O2/c21-19-15-7-3-5-11-8-9-13-10-12-4-1-2-6-14(12)18(20(19)22)17(13)16(11)15/h1-10,19-22H/t19-,20-/m1/s1 C18285 cpd19552 MNXM10782 Benzo[a]pyrene-11,12-epoxide Benzo[a]pyrene-11,12-epoxide C20H12O 268 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)cc1c3c2[CH]2O[CH]2c2c3c(cc1)ccc2 ISBWKKKMLFVMHH-UHFFFAOYSA-N 81637 InChI=1S/C20H12O/c1-2-6-14-12(4-1)10-13-9-8-11-5-3-7-15-16(11)17(13)18(14)20-19(15)21-20/h1-10,19-20H C18286 cpd19553 MNXM62434 Monocyte locomotion inhibitory factor Monocyte locomotion inhibitory factor null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 81638 C18287 cpd19554 MNXM47648 Core protein Core protein null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 81639 C18288 cpd19555 MNXM52238 Envelope glycoprotein E2 Envelope glycoprotein E2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 81640 C18289 cpd19556 MNXM81898 Serine protease NS3 Serine protease NS3 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 81641 C18290 cpd19557 MNXM64847 Non-structural protein 4A Non-structural protein 4A null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 81642 C18291 cpd19558 MNXM588160 Non-structural protein 5A Non-structural protein 5A null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 81643 C18292 cpd19559 MNXM12478 Nonaketamide monocyclic intermediate Nonaketamide monocyclic intermediate C19H18NO8RS 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)CC(=O)CC(=O)Cc1cccc(c1C(=O)CC(=O)CC(=O)CC(=O)N)O 81644 C18293 cpd19560 MNXM12479 Nonaketamide tricyclic intermediate Nonaketamide tricyclic intermediate C19H14NO6RS 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)Cc1cc2cc3cccc(c3c(c2c(c1C(=O)CC(=O)N)O)O)O 81645 C18294 cpd19561 MNXM78035 Pretetramid Pretetramid C19H13NO6 351 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NC(=O)c1c(O)cc2c(c1O)c(O)c1c(c2)cc2c(c1O)c(O)ccc2 ZZAJNFHIGVVCFT-UHFFFAOYSA-M 81646 InChI=1S/C19H13NO6/c20-19(26)15-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)16(23)13(8)17(24)14(9)18(15)25/h1-6,21-25H,(H2,20,26)/p-1 C18295 CPD-19275 cpd19562 MNXM10345 5a,11a-Dehydrooxytetracycline 5a,11a-Dehydrooxytetracycline C22H22N2O9 458 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN([C@@H]1C(=O)[CH](C(=O)N)C(=O)[C@@]2([C@H]1[C@@H](O)C1=C(C2=O)C(=O)c2c([C@@]1(C)O)cccc2O)O)C ROBBXUWFDJWPEM-VIWJHOEESA-N 133012;134368;81647 InChI=1S/C22H22N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,13-14,17,25,27-28,32-33H,1-3H3,(H2,23,31)/t13-,14+,17+,21-,22+/m1/s1 C18296 CPD-19268 cpd19563 MNXM10714 Anhydrochlortetracycline Anhydrochlortetracycline C22H21ClN2O7 460 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH+]([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1Cc1c(C2=O)c(O)c2c(c1C)c(Cl)ccc2O)O)[O-])C NICZYMKKWKYGHT-BAQLRCJTSA-N 81648 InChI=1S/C22H21ClN2O7/c1-7-8-6-9-16(25(2)3)18(28)15(21(24)31)20(30)22(9,32)19(29)13(8)17(27)14-11(26)5-4-10(23)12(7)14/h4-5,9,16,26-28,32H,6H2,1-3H3,(H2,24,31)/t9-,16-,22-/m0/s1 C18297 cpd19564 MNXM10344 5a,11a-Dehydrochlortetracycline 5a,11a-Dehydrochlortetracycline C22H21ClN2O8 476 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH+]([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1CC1=C(C2=O)C(=O)c2c([C@@]1(C)O)c(Cl)ccc2O)O)[O-])C ZWVGXYMEBVFNGR-GUQUGOGCSA-N 81649 InChI=1S/C22H21ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,8,15,26,28,32-33H,6H2,1-3H3,(H2,24,31)/t8-,15-,21-,22-/m0/s1 C18298 cpd19565 MNXM10171 4-Aminoanhydrochlortetracycline 4-Aminoanhydrochlortetracycline C20H17ClN2O7 432 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NC(=O)C1=C([O-])[C@@H]([NH3+])[C@H]2[C@](C1=O)(O)C(=O)c1c(C2)c(C)c2c(c1O)c(O)ccc2Cl KMAMVYDEYKZRFY-LLVYKECFSA-N 81650 InChI=1S/C20H17ClN2O7/c1-5-6-4-7-14(22)16(26)13(19(23)29)18(28)20(7,30)17(27)11(6)15(25)12-9(24)3-2-8(21)10(5)12/h2-3,7,14,24-26,30H,4,22H2,1H3,(H2,23,29)/t7-,14-,20-/m0/s1 C18299 cpd19566 MNXM9764 2,4-Dichlorotoluene 2,4-Dichlorotoluene C7H6Cl2 160 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(c(c1)Cl)C FUNUTBJJKQIVSY-UHFFFAOYSA-N 81651 InChI=1S/C7H6Cl2/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3 C18300 CPD-10836 cpd19567 MNXM164282 4,6-Dichloro-3-methyl-cis-1,2-dihydroxycyclohexa-3,5-diene 4,6-Dichloro-3-methyl-cis-1,2-dihydroxycyclohexa-3,5-diene C7H8Cl2O2 194 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC1=C(C)[C@H]([C@H](C(=C1)Cl)O)O VDFGOHREQMFVSY-RQJHMYQMSA-N 81652 InChI=1S/C7H8Cl2O2/c1-3-4(8)2-5(9)7(11)6(3)10/h2,6-7,10-11H,1H3/t6-,7+/m1/s1 C18301 cpd19568 MNXM6864 4,6-Dichloro-3-methylcatechol 4,6-Dichloro-3-methylcatechol C7H6Cl2O2 192 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1c(Cl)cc(c(c1O)O)Cl WHZYTTYRNXQNQF-UHFFFAOYSA-N 81653 InChI=1S/C7H6Cl2O2/c1-3-4(8)2-5(9)7(11)6(3)10/h2,10-11H,1H3 C18302 CPD-10854 cpd19569 MNXM5499 3,5-Dichloro-2-methylmuconate 3,5-Dichloro-2-methylmuconate C7H4Cl2O4 224 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C(=C\C(=C(/C(=O)[O-])\C)\Cl)/Cl NWPNKOYCKBKKCL-JWVZGZSZSA-L 81654 InChI=1S/C7H6Cl2O4/c1-3(6(10)11)4(8)2-5(9)7(12)13/h2H,1H3,(H,10,11)(H,12,13)/p-2/b4-3+,5-2+ C18303 CPD-10852 cpd19570 MNXM6064 2-Chloro-5-methyl-cis-dienelactone 2-Chloro-5-methyl-cis-dienelactone C7H4ClO4 188 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C(=C\1/OC(=O)C(=C1)Cl)/C KPWMDCDICLSMLX-HWKANZROSA-M HMDB60345 81655 InChI=1S/C7H5ClO4/c1-3(6(9)10)5-2-4(8)7(11)12-5/h2H,1H3,(H,9,10)/p-1/b5-3+ C18304 CPD-10847 cpd19571 MNXM6697 2-Chloro-5-methylmaleylacetate 2-Chloro-5-methylmaleylacetate C7H5ClO5 206 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C[CH](C(=O)/C=C(\C(=O)[O-])/Cl)C(=O)[O-] KECVAQLNZFMLLN-DUXPYHPUSA-L HMDB60346 81656 InChI=1S/C7H7ClO5/c1-3(6(10)11)5(9)2-4(8)7(12)13/h2-3H,1H3,(H,10,11)(H,12,13)/p-2/b4-2+ C18305 CPD-10844 cpd19572 MNXM10331 5-Methylmaleylacetate 5-Methylmaleylacetate C7H6O5 172 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C=C\C(=O)[CH](C(=O)[O-])C MMXCAAVDMQKUFL-IHWYPQMZSA-L 81657 InChI=1S/C7H8O5/c1-4(7(11)12)5(8)2-3-6(9)10/h2-4H,1H3,(H,9,10)(H,11,12)/p-2/b3-2- C18306 cpd19573 MNXM14287 2-Methyl-3-oxoadipate 2-Methyl-3-oxoadipate C7H8O5 174 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCC(=O)[CH](C(=O)[O-])C DBHGTJWNUJZZOA-UHFFFAOYSA-L 81658 InChI=1S/C7H10O5/c1-4(7(11)12)5(8)2-3-6(9)10/h4H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2 C18307 cpd19574 MNXM6775 3,5-Dichloro-2-methylmuconolactone 3,5-Dichloro-2-methylmuconolactone C7H5Cl2O4 224 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]([CH]1OC(=O)C(=C1Cl)C)Cl LQQCBKRSWIGKFK-UHFFFAOYSA-M 81659 InChI=1S/C7H6Cl2O4/c1-2-3(8)5(13-7(2)12)4(9)6(10)11/h4-5H,1H3,(H,10,11)/p-1 C18308 CPD-10850 cpd19575 MNXM93963 3-Chloro-2-methyldienelactone 3-Chloro-2-methyldienelactone C7H4ClO4 188 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C=C/1\OC(=O)C(=C1Cl)C OYEYSZZDZDSDCR-RQOWECAXSA-M HMDB60368 81660 InChI=1S/C7H5ClO4/c1-3-6(8)4(2-5(9)10)12-7(3)11/h2H,1H3,(H,9,10)/p-1/b4-2- C18309 CPD-10849 cpd19576 MNXM6788 3-Chloro-2-methylmaleylacetate 3-Chloro-2-methylmaleylacetate C7H5ClO5 206 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC(=O)/C(=C(\C(=O)[O-])/C)/Cl YXWGPDFKFBYCFE-ZZXKWVIFSA-L HMDB60369 81661 InChI=1S/C7H7ClO5/c1-3(7(12)13)6(8)4(9)2-5(10)11/h2H2,1H3,(H,10,11)(H,12,13)/p-2/b6-3+ C18310 CPD-10845 cpd19577 MNXM6896 4-Methyl-3-oxoadipate-enol-lactone 4-Methyl-3-oxoadipate-enol-lactone C7H7O4 156 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC1=C(C)CC(=O)O1 DAJDHKXIQYXYPH-UHFFFAOYSA-M 81662 InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2-3H2,1H3,(H,8,9)/p-1 C18311 CPD-10825 cpd19578 MNXM8145 4-Methyl-3-oxoadipate 4-Methyl-3-oxoadipate C7H8O5 174 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC(=O)[CH](CC(=O)[O-])C HKHNBKNLBZMXIV-UHFFFAOYSA-L 81663 InChI=1S/C7H10O5/c1-4(2-6(9)10)5(8)3-7(11)12/h4H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2 C18312 CPD-10826 cpd19579 MNXM60283 LL-37 LL-37 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 81664 C18313 cpd19580 MNXM7672 Phthalate 3,4-cis-dihydrodiol Phthalate 3,4-cis-dihydrodiol C8H6O6 200 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C1=C(C=C[C@@H]([C@@H]1O)O)C(=O)[O-] SBNAJYFFJXNDIG-NJGYIYPDSA-L 81665 InChI=1S/C8H8O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,4,6,9-10H,(H,11,12)(H,13,14)/p-2/t4-,6-/m0/s1 C18314 CIS-34-DIHYDROXYCYCLOHEXA-162-DIENE- cpd19581 MNXM6897 4-Methyl-5-nitrocatechol 4-Methyl-5-nitrocatechol C7H7NO4 169 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1cc(O)c(cc1C)O WLLRAKCRHPMKNA-UHFFFAOYSA-N 81666 InChI=1S/C7H7NO4/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3,9-10H,1H3 C18315 CPD-9134 cpd19582 MNXM6720 2-Hydroxy-5-methylquinone 2-Hydroxy-5-methylquinone C7H6O3 138 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CC(=O)C(=CC1=O)O BMBZVGUSOUAIMK-UHFFFAOYSA-M 81667;88190 InChI=1S/C7H6O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,10H,1H3/p-1 C18316 CPD-9135 cpd19583 MNXM6675 2,4,5-Trihydroxytoluene 2,4,5-Trihydroxytoluene C7H8O3 140 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc(O)c(cc1C)O QKGQHTCUNGPCIA-UHFFFAOYSA-N 81668 InChI=1S/C7H8O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,8-10H,1H3 C18317 CPD-9136 cpd19584 MNXM6681 cis,cis-2,4-Dihydroxy-5-methyl-6-oxo-2,4-hexadienoate cis,cis-2,4-Dihydroxy-5-methyl-6-oxo-2,4-hexadienoate C7H7O5 172 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C[CH](C(=O)CC(=O)C(=O)[O-])C YKJSDORVRVLNNE-JYZMYEGWSA-M 81669;85578;85913 InChI=1S/C7H8O5/c1-4(3-8)5(9)2-6(10)7(11)12/h2-3,9-10H,1H3,(H,11,12)/p-1/b5-4+,6-2+ C18318 CPD-9137 cpd19585 MNXM9859 2-Methylbutyrate 2-Methylbutyrate C5H9O2 102 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](CC)C WLAMNBDJUVNPJU-UHFFFAOYSA-M HMDB02176 37070;48946 InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1 C18319 CPD-7076 cpd19586 MNXM6866 4-Amino-2-nitrotoluene 4-Amino-2-nitrotoluene C7H8N2O2 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1ccc(c(c1)N(=O)=O)C GDIIPKWHAQGCJF-UHFFFAOYSA-N 81670 InChI=1S/C7H8N2O2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,8H2,1H3 C18320 cpd19587 MNXM1721 (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-Decaprenyl diphosphate (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-Decaprenyl diphosphate C50H82O7P2 858 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(OP(=O)(O)[O-])[O-])/C)/C)/C)/C)/CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/C FSCYHDCTHRVSKN-CMVHWAPMSA-K HMDB59616 2162214 18239;10543;12808;23654;53043;58418;60721;61011;81671;87356 InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+ C04509;C17432;C18321 decdp CPD-11984;CPD-9452;CPD-9610 cpd19588 MNXM12237 Mesaconyl-C4-CoA Mesaconyl-C4-CoA C26H35N7O19P3S 879 ModelSEED -5 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)/C=C(/C(=O)[O-])\C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O UQKJYLOHHMRSFE-CBBDEUQJSA-I 75636;75856 InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,36-37H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/b13-8+/t14-,18-,19-,20+,24-/m1/s1 C18323 CPD-14205 cpd19589 MNXM5823 (2S)-Methylsuccinyl-CoA (2S)-Methylsuccinyl-CoA C26H37N7O19P3S 881 ModelSEED -5 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)[C@H](CC(=O)[O-])C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O OUFHQHVVFSERRI-VKBDFPRVSA-I 81672;84866 InChI=1S/C26H42N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,37-38H,4-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t13-,14+,18+,19+,20-,24+/m0/s1 C18324 CPD-9407 cpd19590 MNXM11564 Feruloylagmatine Feruloylagmatine C15H23N4O3 306 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COc1cc(/C=C/C(=O)NCCCCNC(=[NH2+])N)ccc1O UBMDAKWARMURDL-FNORWQNLSA-O HMDB37107 75544;86091 InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19)/p+1/b7-5+ C18325 CPD-12236 cpd19591 MNXM93747 p-Coumaroylputrescine p-Coumaroylputrescine C13H19N2O2 234 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]CCCCNC(=O)/C=C/c1ccc(cc1)O CJHDBEPXEKGBDW-VMPITWQZSA-O 70431 InChI=1S/C13H18N2O2/c14-9-1-2-10-15-13(17)8-5-11-3-6-12(16)7-4-11/h3-8,16H,1-2,9-10,14H2,(H,15,17)/p+1/b8-5+ C18326 cpd19592 MNXM10409 7,9,12-Octaketide intermediate 1 7,9,12-Octaketide intermediate 1 C16H17O8RS 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)CC(=O)CC(=O)CC1(O)CC(=CC(=C1C(=O)CC(=O)C)O)O 81673 C18327 cpd19593 MNXM10410 7,9,12-Octaketide intermediate 2 7,9,12-Octaketide intermediate 2 C16H19O8RS 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)CC(=O)CC(=O)CC1(O)C[CH](O)CC(=O)[CH]1C(=O)CC(=O)C 81674 C18328 cpd19594 MNXM10411 7,9,12-Octaketide intermediate 3 7,9,12-Octaketide intermediate 3 C16H15O6RS 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)CC(=O)CC(=O)Cc1cccc(c1C(=O)CC(=O)C)O 81675 C18329 cpd19595 MNXM10404 7,9,12-Decaketide intermediate 1 7,9,12-Decaketide intermediate 1 C20H21O10RS 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)CC(=O)CC(=O)CC1(O)CC(=CC(=C1C(=O)CC(=O)CC(=O)CC(=O)C)O)O 81676 C18330 cpd19596 MNXM10405 7,9,12-Decaketide intermediate 2 7,9,12-Decaketide intermediate 2 C20H23O10RS 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)CC(=O)CC(=O)CC1(O)C[CH](O)CC(=O)[CH]1C(=O)CC(=O)CC(=O)/C=C(\O)/C 81677 C18331 cpd19597 MNXM8205 7,9,12-Decaketide intermediate 3 7,9,12-Decaketide intermediate 3 C20H19O8RS 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)CC(=O)CC(=O)Cc1cccc(c1C(=O)CC(=O)CC(=O)/C=C(\O)/C)O 81678 C18332 cpd19598 MNXM10406 7,9,12-Decaketide intermediate 4 7,9,12-Decaketide intermediate 4 C21H23O10RS 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC(=O)CC(=O)CC(=O)CC(=O)C1=C(O)C=C(CC1(O)CC(=O)CC(=O)CC(=O)S*)O 81679 C18333 cpd19599 MNXM10407 7,9,12-Decaketide intermediate 5 7,9,12-Decaketide intermediate 5 C21H25O10RS 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)CC(=O)CC(=O)CC1(O)C[CH](O)CC(=O)[CH]1C(=O)CC(=O)CC(=O)/C=C(/CC)\O 81680 C18334 cpd19600 MNXM10408 7,9,12-Decaketide intermediate 6 7,9,12-Decaketide intermediate 6 C21H21O8RS 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)CC(=O)CC(=O)Cc1cccc(c1C(=O)CC(=O)CC(=O)/C=C(/CC)\O)O 81681 C18335 cpd19601 MNXM10394 7,12-Decaketide intermediate 1 7,12-Decaketide intermediate 1 C20H19O9RS 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)CC(=O)CC(=O)Cc1cc(O)cc(c1C(=O)CC(=O)CC(=O)/C=C(\O)/C)O 81682 C18336 cpd19602 MNXM10468 9,14-Decaketide intermediate 1 9,14-Decaketide intermediate 1 C20H17O8RS 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)CC(=O)CC(=O)Cc1cc2cc(O)cc(c2c(c1C(=O)CC(=O)C)O)O 81683 C18337 cpd19603 MNXM6916 5-Carboxyvanillic acid 5-Carboxyvanillic acid C9H6O6 212 ModelSEED -2 1 0 null 0 10000000 10000000 null null null COc1cc(cc(c1O)C(=O)[O-])C(=O)[O-] NLSSJYQPZIQJNC-UHFFFAOYSA-L 81684 InChI=1S/C9H8O6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(H,11,12)(H,13,14)/p-2 C18338 CPD-11853 cpd19604 MNXM59311 L-Ascorbic acid-2-glucoside L-Ascorbic acid-2-glucoside C12H17O11 338 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@@H]([C@H]1OC(=O)[CH](C1=O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O MLSJBGYKDYSOAE-DCWMUDTNSA-M 81685 InChI=1S/C12H18O11/c13-1-3(15)9-8(19)10(11(20)22-9)23-12-7(18)6(17)5(16)4(2-14)21-12/h3-7,9,12-19H,1-2H2/p-1/t3-,4+,5+,6-,7+,9+,12+/m0/s1 C18339 cpd19605 MNXM157669 Magnesium L-ascorbic acid-2-phosphate Magnesium L-ascorbic acid-2-phosphate C6H7MgO9P 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]([C@H]1OC(=O)[C-](C1=O)OP(=O)([O-])[O-])O.[Mg] ACFGRWJEQJVZTM-LEJBHHMKSA-L 81686 InChI=1S/C6H9O9P.Mg/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13;/h2,4,7-9H,1H2,(H2,11,12,13);/q;+2/p-2/t2-,4+;/m0./s1 C18340 cpd19606 MNXM161171 Sodium L-ascorbic acid 2-phosphate Sodium L-ascorbic acid 2-phosphate C6H9Na3O9P 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]([C@H]1OC(=O)[C-](C1=O)OP(=O)([O-])[O-])O.[Na].[Na].[Na] COYLQACMBFDVGI-BBMIDSLUSA-N 81687 InChI=1S/C6H9O9P.3Na.3H/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13;;;;;;/h2,4,7-9H,1H2,(H2,11,12,13);;;;;;/t2-,4+;;;;;;/m0....../s1 C18341 cpd19607 MNXM36706 3-o-Ethyl-L-ascorbic acid 3-o-Ethyl-L-ascorbic acid C8H11O6 204 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCO[CH]1C(=O)O[C@@H](C1=O)[C@H](CO)O GXRFOOHMMLYYNW-UJURSFKZSA-M 81688 InChI=1S/C8H12O6/c1-2-13-7-5(11)6(4(10)3-9)14-8(7)12/h4,6,9-11H,2-3H2,1H3/p-1/t4-,6+/m0/s1 C18342 cpd19608 MNXM37649 4-n-Butylresorcinol 4-n-Butylresorcinol C10H14O2 166 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCc1ccc(cc1O)O CSHZYWUPJWVTMQ-UHFFFAOYSA-N 81689 InChI=1S/C10H14O2/c1-2-3-4-8-5-6-9(11)7-10(8)12/h5-7,11-12H,2-4H2,1H3 C18343 cpd19609 MNXM151806 Adenosine 5'-phosphate disodium Adenosine 5'-phosphate disodium C10H12N5Na2O7P 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)([O-])[O-].[Na].[Na] QGXLVXZRPRRCRP-IDIVVRGQSA-L 81690 InChI=1S/C10H14N5O7P.2Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1 C18344 cpd19610 MNXM6106 4-Carboxy-2-hydroxy-6-methoxy-6-oxohexa-2,4-dienoate 4-Carboxy-2-hydroxy-6-methoxy-6-oxohexa-2,4-dienoate C8H6O7 216 ModelSEED -2 1 0 null 0 10000000 10000000 null null null COC(=O)C/C(=C\C(=O)C(=O)[O-])/C(=O)[O-] GMSSRLGBUSZBFV-JWVZGZSZSA-L 81691 InChI=1S/C8H8O7/c1-15-6(10)3-4(7(11)12)2-5(9)8(13)14/h2-3,9H,1H3,(H,11,12)(H,13,14)/p-2/b4-3+,5-2+ C18345 CPD-13530 cpd19611 MNXM37598 4-Methoxy potassium salicylate 4-Methoxy potassium salicylate C8H8KO4 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc(c(c1)O)C(=O)[O-].[K] YIKFQLYFPHZLOR-UHFFFAOYSA-N 81692 InChI=1S/C8H8O4.K.H/c1-12-5-2-3-6(8(10)11)7(9)4-5;;/h2-4,9H,1H3,(H,10,11);; C18346 cpd19612 MNXM10278 5,5'-Dehydrodivanillate 5,5'-Dehydrodivanillate C16H12O8 334 ModelSEED -2 1 0 null 0 10000000 10000000 null null null COc1cc(cc(c1O)c1cc(cc(c1O)OC)C(=O)[O-])C(=O)[O-] QGCWGSXMGCSFDM-UHFFFAOYSA-L 81693 InChI=1S/C16H14O8/c1-23-11-5-7(15(19)20)3-9(13(11)17)10-4-8(16(21)22)6-12(24-2)14(10)18/h3-6,17-18H,1-2H3,(H,19,20)(H,21,22)/p-2 C18347 CPD-11859 cpd19613 MNXM6662 2,2',3-Trihydroxy-3'-methoxy-5,5'-dicarboxybiphenyl 2,2',3-Trihydroxy-3'-methoxy-5,5'-dicarboxybiphenyl C15H10O8 320 ModelSEED -2 1 0 null 0 10000000 10000000 null null null COc1cc(cc(c1O)c1cc(cc(c1O)O)C(=O)[O-])C(=O)[O-] IOAGJFSRYOGIAF-UHFFFAOYSA-L 81694 InChI=1S/C15H12O8/c1-23-11-5-7(15(21)22)3-9(13(11)18)8-2-6(14(19)20)4-10(16)12(8)17/h2-5,16-18H,1H3,(H,19,20)(H,21,22)/p-2 C18348 CPD-11860 cpd19614 MNXM7608 4-[2-(5-Carboxy-2-hydroxy-3-methoxyphenyl)-2-oxoethylidene]-2-hydroxy-2-pentenedioate 4-[2-(5-Carboxy-2-hydroxy-3-methoxyphenyl)-2-oxoethylidene]-2-hydroxy-2-pentenedioate C15H9O10 352 ModelSEED -3 1 0 null 0 10000000 10000000 null null null COc1cc(cc(c1O)C(=O)C/C(=C\C(=O)C(=O)[O-])/C(=O)[O-])C(=O)[O-] VZGTUGLDTXOTPI-DROBUMMNSA-K 81695 InChI=1S/C15H12O10/c1-25-11-5-6(13(19)20)2-8(12(11)18)9(16)3-7(14(21)22)4-10(17)15(23)24/h2-5,17-18H,1H3,(H,19,20)(H,21,22)(H,23,24)/p-3/b7-3+,10-4+ C18349 cpd19615 MNXM42899 Asulam Asulam C8H9N2O4S 230 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COC(=O)[N-]S(=O)(=O)c1ccc(cc1)N VGPYEHKOIGNJKV-UHFFFAOYSA-M 81696 InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)/p-1 C18350 cpd19616 MNXM147822 4-Aminocatechol 4-Aminocatechol C6H7NO2 125 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1ccc(c(c1)O)O KDHUXRBROABJBC-UHFFFAOYSA-N 81697 InChI=1S/C6H7NO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H,7H2 C18351 cpd19617 MNXM66089 Oxocamphor Oxocamphor C10H14O2 166 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CC12CC[CH](C2(C)C)CC1=O DLKVHFJZTKTFRS-UHFFFAOYSA-N 81698 InChI=1S/C10H14O2/c1-9(2)7-3-4-10(9,6-11)8(12)5-7/h6-7H,3-5H2,1-2H3 C18352 cpd19618 MNXM91671 Octaketide bicyclic intermediate Octaketide bicyclic intermediate C16H13O5R 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)CC(=O)/C=C\1/Cc2cccc(c2C(=O)[CH]1C(=O)C)O 81699 C18353 cpd19619 MNXM6562 (S)-Chiral alcohol (S)-Chiral alcohol C16H15O6 304 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@H](/C=C\1/Cc2cccc(c2C(=O)[CH]1C(=O)C)O)O XORAIIJQEIRUFP-NSHDSACASA-M 81700 InChI=1S/C16H16O6/c1-8(17)14-10(6-11(18)7-13(20)21)5-9-3-2-4-12(19)15(9)16(14)22/h2-4,11,18-19H,5-7H2,1H3,(H,20,21)/p-1/t11-/m0/s1 C18354 CPD1A0-6105 cpd19620 MNXM9498 (R)-Chiral alcohol (R)-Chiral alcohol C16H15O5RS 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)C[C@@H](CC1=C(C(=O)C)C(=O)c2c(C1)cccc2O)O 81701 C18355 cpd19621 MNXM6689 (S)-Hemiketal (S)-Hemiketal C16H15O6 304 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@@H]1CC2=C(C(O1)(C)O)C(=O)c1c(C2)cccc1O YIEUIGLDTPWIHC-VQVVDHBBSA-M 81702 InChI=1S/C16H16O6/c1-16(21)14-9(6-10(22-16)7-12(18)19)5-8-3-2-4-11(17)13(8)15(14)20/h2-4,10,17,21H,5-7H2,1H3,(H,18,19)/p-1/t10-,16?/m0/s1 C18356 CPD1A0-6106 cpd19622 MNXM9499 (R)-Hemiketal (R)-Hemiketal C16H15O5RS 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)C[C@H]1CC2=C(C(O1)(C)O)C(=O)c1c(C2)cccc1O 81703 C18357 cpd19623 MNXM11347 DHK-OH DHK-OH C16H15O7 320 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@H]1O[C@H](C)c2c(C1)c(O)c1c(c2O)c(O)ccc1O YVNZMUZXESMJTM-RQJHMYQMSA-M 81704 InChI=1S/C16H16O7/c1-6-12-8(4-7(23-6)5-11(19)20)15(21)13-9(17)2-3-10(18)14(13)16(12)22/h2-3,6-7,17-18,21-22H,4-5H2,1H3,(H,19,20)/p-1/t6-,7+/m1/s1 C18358 CPD-19412 cpd19624 MNXM50773 Dihydrogranaticin Dihydrogranaticin C22H21O10 446 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@@H]1O[C@@H](C)C2=C(C1)C(=O)c1c(C2=O)c(O)c2c(c1O)[C@H]1C[C@@H]([C@]2(O)[C@H](O1)C)O YJRUVYZQSJVSCI-GNHMSDOPSA-M 81705 InChI=1S/C22H22O10/c1-6-13-9(3-8(31-6)4-12(24)25)18(26)15-16(19(13)27)21(29)17-14(20(15)28)10-5-11(23)22(17,30)7(2)32-10/h6-8,10-11,23,28-30H,3-5H2,1-2H3,(H,24,25)/p-1/t6-,7+,8+,10+,11+,22+/m0/s1 C18359 cpd19625 MNXM722966 Dihydrokalafungin dihydroquinone form Dihydrokalafungin dihydroquinone form C16H15O6 304 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@H]1O[C@H](C)c2c(C1)c(O)c1c(c2O)c(O)ccc1 GBBQTBKHHWHZSJ-SFYZADRCSA-M 81706 InChI=1S/C16H16O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17,20-21H,5-6H2,1H3,(H,18,19)/p-1/t7-,8+/m1/s1 C18360 CPD-19413 cpd19626 MNXM60913 Mafoprazine mesylate Mafoprazine mesylate C23H32FN3O6S 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)C.COc1cc(ccc1OCCC[NH+]1CCN(CC1)c1ccccc1F)NC(=O)C SEUMNMFHYBUUEX-UHFFFAOYSA-N 81707 InChI=1S/C22H28FN3O3.CH4O3S/c1-17(27)24-18-8-9-21(22(16-18)28-2)29-15-5-10-25-11-13-26(14-12-25)20-7-4-3-6-19(20)23;1-5(2,3)4/h3-4,6-9,16H,5,10-15H2,1-2H3,(H,24,27);1H3,(H,2,3,4) C18361 cpd19627 MNXM83612 Tepoxalin Tepoxalin C20H20ClN3O3 385 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc(cc1)n1nc(cc1c1ccc(cc1)Cl)CCC(=O)N(O)C XYKWNRUXCOIMFZ-UHFFFAOYSA-N 76277 InChI=1S/C20H20ClN3O3/c1-23(26)20(25)12-7-16-13-19(14-3-5-15(21)6-4-14)24(22-16)17-8-10-18(27-2)11-9-17/h3-6,8-11,13,26H,7,12H2,1-2H3 C18362 cpd19628 MNXM53372 Firocoxib Firocoxib C17H20O5S 336 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1OC(C(=C1OCC1CC1)c1ccc(cc1)S(=O)(=O)C)(C)C FULAPETWGIGNMT-UHFFFAOYSA-N 76136 InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3 C18363 cpd19629 MNXM45716 Carprofen Carprofen C15H11ClNO2 273 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)C PUXBGTOOZJQSKH-UHFFFAOYSA-M HMDB14959 364453 InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/p-1 C18364 cpd19630 MNXM45523 Carbetocin Carbetocin C45H69N11O12S 987 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH]([CH]1NC(=O)[CH](NC(=O)CCCSC[CH](NC(=O)[CH](NC(=O)[CH](NC1=O)CCC(=O)N)CC(=O)N)C(=O)N1CCC[CH]1C(=O)N[CH](C(=O)NCC(=O)N)CC(C)C)Cc1ccc(cc1)OC)C NSTRIRCPWQHTIA-DTRKZRJBSA-N HMDB15402 59204 InChI=1S/C45H69N11O12S/c1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1 C18365 cpd19631 MNXM161167 Sodium iodate Sodium iodate INaO3 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-][I](=O)=O.[Na] WTCBONOLBHEDIL-UHFFFAOYSA-M 81708 InChI=1S/HIO3.Na/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1 C18366 cpd19632 MNXM127643 Malachite green Malachite green C23H25ClN2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[N+](=C1C=C/C(=C(/c2ccc(cc2)N(C)C)\c2ccccc2)/C=C1)C.Cl FDZZZRQASAIRJF-UHFFFAOYSA-M 72449 InChI=1S/C23H25N2.ClH/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4;/h5-17H,1-4H3;1H/q+1;/p-1 C18367 cpd19633 MNXM51109 Chlorine dioxide Chlorine dioxide ClO2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=[Cl]=O OSVXSBDYLRYLIG-UHFFFAOYSA-N HMDB34826 29415;52357 InChI=1S/ClO2/c2-1-3 C18368 cpd19634 MNXM40770 Alkyldiaminoethylglycine hydrochloride Alkyldiaminoethylglycine hydrochloride C6H15ClN3O2R 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+]CCNCC[NH2+]CC(=O)[O-].Cl 81709 C18370 cpd19635 MNXM82723 Stearyltrimethylammonium chloride Stearyltrimethylammonium chloride C21H46ClN 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC[N+](C)(C)C.Cl VBIIFPGSPJYLRR-UHFFFAOYSA-M 81710 InChI=1S/C21H46N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h5-21H2,1-4H3;1H/q+1;/p-1 C18371 cpd19636 MNXM120461 Chlorhexidine acetate Chlorhexidine acetate C26H38Cl2N10O4 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(cc1)NC(=[NH2+])NC(=[NH2+])NCCCCCCN/C(=[NH+]/C(=[NH2+])Nc1ccc(cc1)Cl)/N.[O-]C(=O)C.[O-]C(=O)C WDRFFJWBUDTUCA-UHFFFAOYSA-N 81711 InChI=1S/C22H30Cl2N10.2C2H4O2/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*1-2(3)4/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*1H3,(H,3,4) C18372 cpd19637 MNXM83963 Tetramethrin Tetramethrin C19H25NO4 331 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C([CH]1[CH](C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2 CXBMCYHAMVGWJQ-UHFFFAOYSA-N 39397 InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3 C18373 cpd19638 MNXM47321 Clostebol acetate Clostebol acetate C21H29ClO3 364 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C(C(=O)CC[C@]12C)Cl XYGMEFJSKQEBTO-KUJXMBTLSA-N 81712 InChI=1S/C21H29ClO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-15,18H,4-11H2,1-3H3/t13-,14-,15-,18-,20+,21-/m0/s1 C18374 cpd19639 MNXM65874 Osaterone acetate Osaterone acetate C22H27ClO5 406 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1OC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)Cl)C KKTIOMQDFOYCEN-OFUYBIASSA-N 81713 InChI=1S/C22H27ClO5/c1-12(24)22(28-13(2)25)8-6-16-14-9-18(23)17-10-19(26)27-11-20(17,3)15(14)5-7-21(16,22)4/h9-10,14-16H,5-8,11H2,1-4H3/t14-,15+,16+,20-,21+,22+/m1/s1 C18375 cpd19640 MNXM125815 Fursultiamine hydrochloride Fursultiamine hydrochloride C17H27ClN4O3S2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC/C(=C(/N(Cc1cnc(nc1N)C)C=O)\C)/SSC[CH]1CCCO1.[Cl-] OPGOLNDOMSBSCW-CLNHMMGSSA-N 81714 InChI=1S/C17H26N4O3S2.ClH/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18;/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20);1H/b16-12+; C18376 cpd19641 MNXM86921 Thiamine disulfide Thiamine disulfide C24H34N8O4S2 562 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC/C(=C(/N(Cc1cnc(nc1N)C)C=O)\C)/SS/C(=C(\N(Cc1cnc(nc1N)C)C=O)/C)/CCO GFEGEDUIIYDMOX-YHARCJFQSA-N 81715 InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30)/b21-15+,22-16+ C18377 cpd19642 MNXM127804 Menadione sodium bisulfite Menadione sodium bisulfite C11H9NaO5S 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC(C)(C(=O)c2c1cccc2)S(=O)(=O)[O-].[Na] XDPFHGWVCTXHDX-UHFFFAOYSA-M 63928 InChI=1S/C11H10O5S.Na/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13;/h2-5H,6H2,1H3,(H,14,15,16);/q;+1/p-1 C18378 cpd19643 MNXM45242 Calcium propionate Calcium propionate C6H10CaO4 188 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC(=O)O[Ca]OC(=O)CC BCZXFFBUYPCTSJ-UHFFFAOYSA-L 81716 InChI=1S/2C3H6O2.Ca/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2 C18379 cpd19644 MNXM45230 Calcium levulinate anhydrous Calcium levulinate anhydrous C10H14CaO6 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C([O-][Ca][O-]C(=O)CCC(=O)C)CCC(=O)C APKDPOQXVKRLEP-UHFFFAOYSA-L 81717 InChI=1S/2C5H8O3.Ca/c2*1-4(6)2-3-5(7)8;/h2*2-3H2,1H3,(H,7,8);/q;;+2/p-2 C18380 cpd19645 MNXM153089 Calcium iodide Calcium iodide CaI2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [Ca+2].I.I UNMYWSMUMWPJLR-UHFFFAOYSA-L 81718 InChI=1S/Ca.2HI/h;2*1H/q+2;;/p-2 C18381 cpd19646 MNXM155899 Ethylendiamine dihydroiodide Ethylendiamine dihydroiodide C2H10I2N2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NCC[NH3+].I.I IWNWLPUNKAYUAW-UHFFFAOYSA-N 81719 InChI=1S/C2H8N2.2HI/c3-1-2-4;;/h1-4H2;2*1H C18382 cpd19647 MNXM82342 Sodium chondroitin sulfate Sodium chondroitin sulfate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 81720 C18383 cpd19648 MNXM60931 Magnesium dipropionate Magnesium dipropionate C6H10MgO4 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC(=O)[O-][Mg][O-]C(=O)CC CQQJGTPWCKCEOQ-UHFFFAOYSA-L 81721 InChI=1S/2C3H6O2.Mg/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2 C18384 cpd19649 MNXM681495 Sodium selenite Sodium selenite Na2O3Se 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[Se](=O)O.[Na].[Na] InChI=1S/Na2.H2O3Se/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1; cpd19650 MNXM161328 Sulfadimethoxine sodium Sulfadimethoxine sodium C12H13N4NaO4S 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1nc(OC)nc(c1)[N-]S(=O)(=O)c1ccc(cc1)N.[Na] DQDZQHMCPDUUPC-UHFFFAOYSA-N 81722 InChI=1S/C12H13N4O4S.Na/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9;/h3-7H,13H2,1-2H3;/q-1;+1 C18386 cpd19651 MNXM82978 Sulfamoyldapsone Sulfamoyldapsone C12H13N3O4S2 327 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1S(=O)(=O)N)N JDZPLYBLBIKFHJ-UHFFFAOYSA-N 81723 InChI=1S/C12H13N3O4S2/c13-8-1-4-10(5-2-8)20(16,17)11-6-3-9(14)7-12(11)21(15,18)19/h1-7H,13-14H2,(H2,15,18,19) C18387 cpd19652 MNXM155437 Diminazene Diminazene C14H17N7 281 ModelSEED 2 1 0 null 0 10000000 10000000 null null null NC(=[NH2+])c1ccc(cc1)N/N=N/c1ccc(cc1)C(=[NH2+])N XNYZHCFCZNMTFY-UHFFFAOYSA-P 81724;82614 InChI=1S/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20)/p+2 C18388 cpd19653 MNXM64542 Nicarbazin Nicarbazin C19H18N6O6 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(Nc1ccc(cc1)N(=O)=O)Nc1ccc(cc1)N(=O)=O.Cc1cc(C)[nH]c(=O)n1 UKHWDRMMMYWSFL-UHFFFAOYSA-N 81725 InChI=1S/C13H10N4O5.C6H8N2O/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22;1-4-3-5(2)8-6(9)7-4/h1-8H,(H2,14,15,18);3H,1-2H3,(H,7,8,9) C18389 cpd19654 MNXM52025 Emodepside Emodepside C60H90N6O14 1118 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(C[C@H]1C(=O)O[C@H](Cc2ccc(cc2)N2CCOCC2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C)CC(C)C)C)Cc1ccc(cc1)N1CCOCC1)CC(C)C)C ZMQMTKVVAMWKNY-YSXLEBCMSA-N 78739 InChI=1S/C60H90N6O14/c1-37(2)31-47-57(71)77-41(9)53(67)61(11)50(34-40(7)8)60(74)80-52(36-44-17-21-46(22-18-44)66-25-29-76-30-26-66)56(70)64(14)48(32-38(3)4)58(72)78-42(10)54(68)62(12)49(33-39(5)6)59(73)79-51(55(69)63(47)13)35-43-15-19-45(20-16-43)65-23-27-75-28-24-65/h15-22,37-42,47-52H,23-36H2,1-14H3/t41-,42-,47+,48+,49+,50+,51-,52-/m1/s1 C18390 cpd19655 MNXM155512 Dithiazanine iodide Dithiazanine iodide C23H23IN2S2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[n+]1c(/C=C/C=C/C=c/2\sc3c(n2CC)cccc3)sc2c1cccc2.I MNQDKWZEUULFPX-UHFFFAOYSA-M 228275;51606;51900 InChI=1S/C23H23N2S2.HI/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1 C18391 cpd19656 MNXM44770 Bromofenofos Bromofenofos C12H5Br4O5P 582 ModelSEED -2 1 0 null 0 10000000 10000000 null null null Brc1cc(Br)c(c(c1)c1cc(Br)cc(c1O)Br)OP(=O)([O-])[O-] MMYHZEDBTMXYAF-UHFFFAOYSA-L 81726 InChI=1S/C12H7Br4O5P/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)21-22(18,19)20/h1-4,17H,(H2,18,19,20)/p-2 C18392 cpd19657 MNXM51273 Disophenol Disophenol C6H2I2NO3 391 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=N(=O)c1cc(I)c(c(c1)I)[O-] UVGTXNPVQOQFQW-UHFFFAOYSA-M 81727 InChI=1S/C6H3I2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H/p-1 C18393 cpd19658 MNXM42144 Anilofos Anilofos C13H19ClNO3PS2 367 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COP(=S)(SCC(=O)N(c1ccc(cc1)Cl)C(C)C)OC NXQDBZGWYSEGFL-UHFFFAOYSA-N 81728 InChI=1S/C13H19ClNO3PS2/c1-10(2)15(12-7-5-11(14)6-8-12)13(16)9-21-19(20,17-3)18-4/h5-8,10H,9H2,1-4H3 C18394 cpd19659 MNXM45175 Cadusafos Cadusafos C10H23O2PS2 270 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=O)(S[CH](CC)C)S[CH](CC)C KXRPCFINVWWFHQ-UHFFFAOYSA-N 38588 InChI=1S/C10H23O2PS2/c1-6-9(4)14-13(11,12-8-3)15-10(5)7-2/h9-10H,6-8H2,1-5H3 C18395 cpd19660 MNXM61944 Methyridine Methyridine C8H11NO 137 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COCCc1ccccn1 QRBVCAWHUSTDOT-UHFFFAOYSA-N 81729 InChI=1S/C8H11NO/c1-10-7-5-8-4-2-3-6-9-8/h2-4,6H,5,7H2,1H3 C18396 cpd19661 MNXM47976 Cyanophos Cyanophos C9H10NO3PS 243 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COP(=S)(Oc1ccc(cc1)C#N)OC SCKHCCSZFPSHGR-UHFFFAOYSA-N 38621 InChI=1S/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3 C18397 CPD-8968 cpd19662 MNXM50500 Dichlofenthion Dichlofenthion C10H13Cl2O3PS 314 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(Oc1ccc(cc1Cl)Cl)OCC WGOWCPGHOCIHBW-UHFFFAOYSA-N 81730 InChI=1S/C10H13Cl2O3PS/c1-3-13-16(17,14-4-2)15-10-6-5-8(11)7-9(10)12/h5-7H,3-4H2,1-2H3 C18398 cpd19663 MNXM30549 Ethephon Ethephon C2H5ClO3P 144 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(CCCl)O UDPGUMQDCGORJQ-UHFFFAOYSA-M 52741 InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)/p-1 C18399 CPD-6941 cpd19664 MNXM51299 Disulfoton Disulfoton C8H19O2PS3 274 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCSCCSP(=S)(OCC)OCC DOFZAZXDOSGAJZ-UHFFFAOYSA-N 38661 InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3 C18400 cpd19665 MNXM53835 Fosetyl Fosetyl C2H6O3P 110 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-][PH](=O)OCC VUERQRKTYBIULR-UHFFFAOYSA-M 40926;84034 InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)/p-1 C18401 cpd19666 MNXM53850 Fosthiazate Fosthiazate C9H18NO3PS2 283 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=O)(N1CCSC1=O)S[CH](CC)C DUFVKSUJRWYZQP-UHFFFAOYSA-N 38692 InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3 C18402 cpd19667 MNXM76982 Pirimiphos-methyl Pirimiphos-methyl C11H20N3O3PS 305 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC QHOQHJPRIBSPCY-UHFFFAOYSA-N 38843 InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3 C18403 cpd19668 MNXM725334 Profenofos Profenofos C11H15BrClO3PS 373 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCSP(=O)(Oc1ccc(cc1Cl)Br)OCC QYMMJNLHFKGANY-UHFFFAOYSA-N 38845 InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3 C18404 cpd19669 MNXM78350 Prothiofos Prothiofos C11H15Cl2O2PS2 344 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCSP(=S)(Oc1ccc(cc1Cl)Cl)OCC FITIWKDOCAUBQD-UHFFFAOYSA-N 38873 InChI=1S/C11H15Cl2O2PS2/c1-3-7-18-16(17,14-4-2)15-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3 C18405 cpd19670 MNXM79799 Pyraclofos Pyraclofos C14H18ClN2O3PS 360 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCSP(=O)(Oc1cnn(c1)c1ccc(cc1)Cl)OCC QHGVXILFMXYDRS-UHFFFAOYSA-N 38876 InChI=1S/C14H18ClN2O3PS/c1-3-9-22-21(18,19-4-2)20-14-10-16-17(11-14)13-7-5-12(15)6-8-13/h5-8,10-11H,3-4,9H2,1-2H3 C18406 cpd19671 MNXM725770 Tolclofos-methyl Tolclofos-methyl C9H11Cl2O3PS 300 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COP(=S)(Oc1c(Cl)cc(cc1Cl)C)OC OBZIQQJJIKNWNO-UHFFFAOYSA-N 81731 InChI=1S/C9H11Cl2O3PS/c1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3/h4-5H,1-3H3 C18407 cpd19672 MNXM40160 Acrinathrin Acrinathrin C26H21F6NO5 541 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F YLFSVIMMRPNPFK-WEQBUNFVSA-N 39091 InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1 C18408 cpd19673 MNXM48224 Cycloprothrin Cycloprothrin C26H21Cl2NO4 481 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOc1ccc(cc1)C1(CC1(Cl)Cl)C(=O)O[CH](c1cccc(c1)Oc1ccccc1)C#N LSFUGNKKPMBOMG-UHFFFAOYSA-N 39283 InChI=1S/C24H17Cl2NO3/c25-24(26)16-23(24,18-9-3-1-4-10-18)22(28)30-21(15-27)17-8-7-13-20(14-17)29-19-11-5-2-6-12-19/h1-14,21H,16H2 C18409 cpd19674 MNXM52869 Etofenprox Etofenprox C25H28O3 376 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C YREQHYQNNWYQCJ-UHFFFAOYSA-N 39348 InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3 C18410 cpd19675 MNXM53243 Fenpropathrin Fenpropathrin C22H23NO3 349 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#C[CH](c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C XQUXKZZNEFRCAW-UHFFFAOYSA-N 39353 InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3 C18411 cpd19676 MNXM82058 Silafluofen Silafluofen C25H29FO2Si 408 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOc1ccc(cc1)[Si](CCCc1ccc(c(c1)Oc1ccccc1)F)(C)C HPYNBECUCCGGPA-UHFFFAOYSA-N 39393 InChI=1S/C25H29FO2Si/c1-4-27-21-13-15-23(16-14-21)29(2,3)18-8-9-20-12-17-24(26)25(19-20)28-22-10-6-5-7-11-22/h5-7,10-17,19H,4,8-9,18H2,1-3H3 C18412 cpd19677 MNXM87522 Tralomethrin Tralomethrin C22H19Br4NO3 665 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#C[CH](c1cccc(c1)Oc1ccccc1)OC(=O)[CH]1[CH](C1(C)C)[CH](C(Br)(Br)Br)Br YWSCPYYRJXKUDB-KAKFPZCNSA-N 39400 InChI=1S/C22H19Br4NO3/c1-21(2)17(19(23)22(24,25)26)18(21)20(28)30-16(12-27)13-7-6-10-15(11-13)29-14-8-4-3-5-9-14/h3-11,16-19H,1-2H3/t16-,17-,18+,19?/m1/s1 C18413 cpd19678 MNXM40512 Alanycarb Alanycarb C17H25N3O4S2 399 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOC(=O)CCN(SN(C(=O)O/N=C(\SC)/C)C)Cc1ccccc1 GMAUQNJOSOMMHI-JXAWBTAJSA-N 38463 InChI=1S/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3/b18-14- C18414 cpd19679 MNXM43469 Benthiavalicarb isopropyl Benthiavalicarb isopropyl C18H24FN3O3S 381 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(OC(=O)N[C@H](C(=O)N[C@@H](c1nc2c(s1)cc(cc2)F)C)C(C)C)C USRKFGIXLGKMKU-ABAIWWIYSA-N 81732 InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1 C18415 cpd19680 MNXM45613 Carbosulfan Carbosulfan C20H32N2O3S 380 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC JLQUFIHWVLZVTJ-UHFFFAOYSA-N 38476 InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3 C18416 cpd19681 MNXM49181 Desmedipham Desmedipham C16H16N2O4 300 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1 WZJZMXBKUWKXTQ-UHFFFAOYSA-N 81733 InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19) C18417 cpd19682 MNXM58135 Isoprocarb Isoprocarb C11H15NO2 193 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNC(=O)Oc1ccccc1C(C)C QBSJMKIUCUGGNG-UHFFFAOYSA-N HMDB31797 38505 InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13) C18418 cpd19683 MNXM725096 Oxamyl Oxamyl C7H13N3O3S 219 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNC(=O)O/N=C(/C(=O)N(C)C)\SC KZAUOCCYDRDERY-UITAMQMPSA-N 38539 InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)/b9-5- C18419 cpd19684 MNXM74917 Phenmedipham Phenmedipham C16H16N2O4 300 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C IDOWTHOLJBTAFI-UHFFFAOYSA-N 81734 InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) C18420 cpd19685 MNXM725337 Propamocarb hydrochloride Propamocarb hydrochloride C9H21ClN2O2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCOC(=O)NCCC[NH+](C)C.Cl MKIMSXGUTQTKJU-UHFFFAOYSA-N 81735 InChI=1S/C9H20N2O2.ClH/c1-4-8-13-9(12)10-6-5-7-11(2)3;/h4-8H2,1-3H3,(H,10,12);1H C18421 cpd19686 MNXM79856 Pyributicarb Pyributicarb C18H22N2O2S 330 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cccc(n1)N(C(=S)Oc1cccc(c1)C(C)(C)C)C VTRWMTJQBQJKQH-UHFFFAOYSA-N 81736 InChI=1S/C18H22N2O2S/c1-18(2,3)13-8-6-9-14(12-13)22-17(23)20(4)15-10-7-11-16(19-15)21-5/h6-12H,1-5H3 C18422 cpd19687 MNXM87021 Thiodicarb Thiodicarb C10H18N4O4S3 354 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CS/C(=N\OC(=O)N(SN(C(=O)O/N=C(\SC)/C)C)C)/C KLFRGOGMFNGWJO-NXZHAISVSA-M 38548 InChI=1S/C8H14N4O4S3/c1-5(17-3)9-15-7(13)11-19-12-8(14)16-10-6(2)18-4/h1-4H3,(H2,11,12,13,14)/p-1/b9-5+,10-6+ C18423 cpd19688 MNXM724947 Metam-sodium Metam-sodium C2H4NNaS2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [S-]C(=[NH+]C)[S-].[Na] AFCCDDWKHLHPDF-UHFFFAOYSA-M 81737 InChI=1S/C2H5NS2.Na/c1-3-2(4)5;/h1H3,(H2,3,4,5);/q;+1/p-1 C18424 cpd19689 MNXM47903 Cumyluron Cumyluron C17H19ClN2O 302 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(NC(c1ccccc1)(C)C)NCc1ccccc1Cl VYNOULHXXDFBLU-UHFFFAOYSA-N 81738 InChI=1S/C17H19ClN2O/c1-17(2,14-9-4-3-5-10-14)20-16(21)19-12-13-8-6-7-11-15(13)18/h3-11H,12H2,1-2H3,(H2,19,20,21) C18425 cpd19690 MNXM46354 Chlorfluazuron Chlorfluazuron C20H8Cl3F5N3O3 539 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C([N-]C(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1)Cl)Oc1ncc(cc1Cl)C(F)(F)F UISUNVFOGSJSKD-UHFFFAOYSA-M 39370 InChI=1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33)/p-1 C18426 cpd19691 MNXM48696 Daimuron Daimuron C17H20N2O 268 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(NC(c1ccccc1)(C)C)Nc1ccc(cc1)C NNYRZQHKCHEXSD-UHFFFAOYSA-N 81739 InChI=1S/C17H20N2O/c1-13-9-11-15(12-10-13)18-16(20)19-17(2,3)14-7-5-4-6-8-14/h4-12H,1-3H3,(H2,18,19,20) C18427 cpd19692 MNXM724616 Diuron Diuron C9H10Cl2N2O 232 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl XMTQQYYKAHVGBJ-UHFFFAOYSA-N 116509 InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) C18428 CPD-16775 cpd19693 MNXM53506 Flucetosulfuron Flucetosulfuron C18H21FN5O8S 487 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COCC(=O)O[CH](c1ncccc1S(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(n1)OC)[CH](F)C FICWGWVVIRLNRB-UHFFFAOYSA-M 81740 InChI=1S/C18H22FN5O8S/c1-10(19)16(32-14(25)9-29-2)15-11(6-5-7-20-15)33(27,28)24-18(26)23-17-21-12(30-3)8-13(22-17)31-4/h5-8,10,16H,9H2,1-4H3,(H2,21,22,23,24,26)/p-1 C18429 cpd19694 MNXM53532 Flufenoxuron Flufenoxuron C21H10ClF6N2O3 488 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C([N-]C(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F RYLHNOVXKPXDIP-UHFFFAOYSA-M 39382 InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)/p-1 C18430 cpd19695 MNXM57610 Iodosulfuron-methyl-sodium Iodosulfuron-methyl-sodium C14H13IN5NaO6S 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na] JUJFQMPKBJPSFZ-UHFFFAOYSA-M 81741 InChI=1S/C14H14IN5O6S.Na/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2;/h4-6H,1-3H3,(H2,16,17,18,19,20,22);/q;+1/p-1 C18431 cpd19696 MNXM58386 Isouron Isouron C10H17N3O2 211 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(N(C)C)Nc1noc(c1)C(C)(C)C JLLJHQLUZAKJFH-UHFFFAOYSA-N 81742 InChI=1S/C10H17N3O2/c1-10(2,3)7-6-8(12-15-7)11-9(14)13(4)5/h6H,1-5H3,(H,11,12,14) C18432 cpd19697 MNXM58958 Karbutilate Karbutilate C14H21N3O3 279 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(OC(C)(C)C)Nc1cccc(c1)NC(=O)N(C)C UQVYUTAMNICZNI-UHFFFAOYSA-N 81743 InChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)16-11-8-6-7-10(9-11)15-12(18)17(4)5/h6-9H,1-5H3,(H,15,18)(H,16,19) C18433 cpd19698 MNXM724907 Lufenuron Lufenuron C17H7Cl2F8N2O3 510 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C([N-]C(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC([CH](C(F)(F)F)F)(F)F PWPJGUXAGUPAHP-UHFFFAOYSA-M 39384 InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)/p-1 C18434 cpd19699 MNXM82046 Siduron Siduron C14H20N2O 232 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(Nc1ccccc1)N[CH]1CCCC[CH]1C JXVIIQLNUPXOII-UHFFFAOYSA-N 81744 InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3,(H2,15,16,17) C18435 cpd19700 MNXM83420 Tebuthiuron Tebuthiuron C9H16N4OS 228 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNC(=O)N(c1nnc(s1)C(C)(C)C)C HBPDKDSFLXWOAE-UHFFFAOYSA-N 81745 InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14) C18436 cpd19701 MNXM83480 Teflubenzuron Teflubenzuron C14H5Cl2F4N2O2 380 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C([N-]C(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F CJDWRQLODFKPEL-UHFFFAOYSA-M 39387 InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)/p-1 C18437 cpd19702 MNXM43172 Azimsulfuron Azimsulfuron C13H15N10O5S 424 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1cc(OC)nc(n1)NC(=O)[N-]S(=O)(=O)c1n(C)ncc1c1nnn(n1)C MAHPNPYYQAIOJN-UHFFFAOYSA-M HMDB33145 81746 InChI=1S/C13H16N10O5S/c1-22-11(7(6-14-22)10-18-21-23(2)19-10)29(25,26)20-13(24)17-12-15-8(27-3)5-9(16-12)28-4/h5-6H,1-4H3,(H2,15,16,17,20,24)/p-1 C18438 cpd19703 MNXM48232 Cyclosulfamuron Cyclosulfamuron C17H18N5O6S 421 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1cc(OC)nc(n1)N/C(=N/S(=O)(=O)[N-]c1ccccc1C(=O)C1CC1)/O IHBQHUGCFBWSJC-UHFFFAOYSA-M 81747 InChI=1S/C17H19N5O6S/c1-27-13-9-14(28-2)19-16(18-13)20-17(24)22-29(25,26)21-12-6-4-3-5-11(12)15(23)10-7-8-10/h3-6,9-10H,7-8H2,1-2H3,(H3,18,19,20,21,22,23,24)/p-1 C18439 cpd19704 MNXM52731 Ethoxysulfuron Ethoxysulfuron C15H17N4O7S 398 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCOc1ccccc1OS(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(n1)OC UWVKRNOCDUPIDM-UHFFFAOYSA-M 81748 InChI=1S/C15H18N4O7S/c1-4-25-10-7-5-6-8-11(10)26-27(21,22)19-15(20)18-14-16-12(23-2)9-13(17-14)24-3/h5-9H,4H2,1-3H3,(H2,16,17,18,19,20)/p-1 C18440 cpd19705 MNXM53434 Flazasulfuron Flazasulfuron C13H11F3N5O5S 407 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1cc(OC)nc(n1)NC(=O)[N-]S(=O)(=O)c1ncccc1C(F)(F)F HWATZEJQIXKWQS-UHFFFAOYSA-M 81749 InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22)/p-1 C18441 cpd19706 MNXM55898 Halosulfuron-methyl Halosulfuron-methyl C13H14ClN6O7S 434 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1nc(nc(c1)OC)NC(=O)[N-]S(=O)(=O)c1n(C)nc(c1C(=O)OC)Cl FMGZEUWROYGLAY-UHFFFAOYSA-M HMDB34859 81750 InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22)/p-1 C18442 cpd19707 MNXM57161 Imazosulfuron Imazosulfuron C14H12ClN6O5S 412 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1cc(OC)nc(n1)NC(=O)[N-]S(=O)(=O)c1c(Cl)nc2n1cccc2 NAGRVUXEKKZNHT-UHFFFAOYSA-M 81751 InChI=1S/C14H13ClN6O5S/c1-25-9-7-10(26-2)18-13(17-9)19-14(22)20-27(23,24)12-11(15)16-8-5-3-4-6-21(8)12/h3-7H,1-2H3,(H2,17,18,19,20,22)/p-1 C18443 cpd19708 MNXM79844 Pyrazosulfuron-ethyl Pyrazosulfuron-ethyl C14H17N6O7S 414 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCOC(=O)c1cnn(c1S(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(n1)OC)C BGNQYGRXEXDAIQ-UHFFFAOYSA-M 81752 InChI=1S/C14H18N6O7S/c1-5-27-12(21)8-7-15-20(2)11(8)28(23,24)19-14(22)18-13-16-9(25-3)6-10(17-13)26-4/h6-7H,5H2,1-4H3,(H2,16,17,18,19,22)/p-1 C18444 cpd19709 MNXM46476 Chloropicrin Chloropicrin CCl3NO2 163 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC(N(=O)=O)(Cl)Cl LFHISGNCFUNFFM-UHFFFAOYSA-N HMDB62271 39285 InChI=1S/CCl3NO2/c2-1(3,4)5(6)7 C18445 cpd19710 MNXM50580 Dienochlor Dienochlor C10Cl10 470 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC1=C(Cl)C(=C(C1(Cl)C1(Cl)C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl LWLJUMBEZJHXHV-UHFFFAOYSA-N 81753 InChI=1S/C10Cl10/c11-1-2(12)6(16)9(19,5(1)15)10(20)7(17)3(13)4(14)8(10)18 C18446 cpd19711 MNXM6196 Methyl bromide Methyl bromide CH3Br 95 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CBr GZUXJHMPEANEGY-UHFFFAOYSA-N HMDB31524 39275 InChI=1S/CH3Br/c1-2/h1H3 C18447 CPD-12221 cpd19712 MNXM5187 Methyl iodide Methyl iodide CH3I 142 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CI INQOMBQAUSQDDS-UHFFFAOYSA-N 39282 InChI=1S/CH3I/c1-2/h1H3 C18448 CPD-7676 cpd19713 MNXM61084 Amobam Amobam C4H14N4S4 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [S-]C(=S)NCCNC(=S)[S-].[NH4+].[NH4+] FROZIYRKKUFAOC-UHFFFAOYSA-N 81754 InChI=1S/C4H8N2S4.2H3N/c7-3(8)5-1-2-6-4(9)10;;/h1-2H2,(H2,5,7,8)(H2,6,9,10);2*1H3 C18449 cpd19714 MNXM78221 Propineb Propineb C5H8N2S4Zn 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [S-]C(=S)NC[CH](NC(=S)[S-])C.[Zn] KKMLIVYBGSAJPM-UHFFFAOYSA-L 81755 InChI=1S/C5H10N2S4.Zn/c1-3(7-5(10)11)2-6-4(8)9;/h3H,2H2,1H3,(H2,6,8,9)(H2,7,10,11);/q;+2/p-2 C18450 cpd19715 MNXM83855 Tetradifon Tetradifon C12H6Cl4O2S 354 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl MLGCXEBRWGEOQX-UHFFFAOYSA-N 39330 InChI=1S/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H C18451 cpd19716 MNXM43445 Benfuresate Benfuresate C12H16O4S 256 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCS(=O)(=O)Oc1ccc2c(c1)C(C)(C)CO2 QGQSRQPXXMTJCM-UHFFFAOYSA-N 81756 InChI=1S/C12H16O4S/c1-4-17(13,14)16-9-5-6-11-10(7-9)12(2,3)8-15-11/h5-7H,4,8H2,1-3H3 C18452 cpd19717 MNXM152862 Bispyribac-sodium Bispyribac-sodium C19H18N4NaO8 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na] MPOOECNQTZRJKI-UHFFFAOYSA-N 81757 InChI=1S/C19H18N4O8.Na.H/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4;;/h5-9H,1-4H3,(H,24,25);; C18453 cpd19718 MNXM46332 Chlorantraniliprole Chlorantraniliprole C18H14BrCl2N5O2 482 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNC(=O)c1cc(Cl)cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C PSOVNZZNOMJUBI-UHFFFAOYSA-N 67113 InChI=1S/C18H14BrCl2N5O2/c1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16/h3-8H,1-2H3,(H,22,27)(H,24,28) C18454 cpd19719 MNXM46346 Chlorfenapyr Chlorfenapyr C15H11BrClF3N2O 407 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N CWFOCCVIPCEQCK-UHFFFAOYSA-N 39347 InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3 C18455 cpd19720 MNXM48279 Cyproconazole Cyproconazole C15H18ClN3O 291 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH](C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 UFNOUKDBUJZYDE-UHFFFAOYSA-N 83748 InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 C18456 cpd19721 MNXM724544 Dazomet Dazomet C5H10N2S2 162 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN1CN(C)CSC1=S QAYICIQNSGETAS-UHFFFAOYSA-N 75212 InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3 C18457 cpd19722 MNXM50547 Diclomezine Diclomezine C11H8Cl2N2O 254 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1c(Cl)cc(cc1Cl)c1ccc(=O)[nH]n1 UWQMKVBQKFHLCE-UHFFFAOYSA-N 81759 InChI=1S/C11H8Cl2N2O/c1-6-8(12)4-7(5-9(6)13)10-2-3-11(16)15-14-10/h2-5H,1H3,(H,15,16) C18458 cpd19723 MNXM724581 Difenoconazole Difenoconazole C19H17Cl2N3O3 405 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH]1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl BQYJATMQXGBDHF-UHFFFAOYSA-N 81760 InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 C18459 cpd19724 MNXM724655 Echlomezole Echlomezole C5H5Cl3N2OS 246 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOc1snc(n1)C(Cl)(Cl)Cl KQTVWCSONPJJPE-UHFFFAOYSA-N 81761 InChI=1S/C5H5Cl3N2OS/c1-2-11-4-9-3(10-12-4)5(6,7)8/h2H2,1H3 C18460 cpd19725 MNXM53190 Fenbuconazole Fenbuconazole C19H17ClN4 336 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl RQDJADAKIFFEKQ-UHFFFAOYSA-N 83920 InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2 C18461 cpd19726 MNXM724674 Fludioxonil Fludioxonil C12H6F2N2O2 248 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F MUJOIMFVNIBMKC-UHFFFAOYSA-N 81763 InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H C18462 cpd19727 MNXM724669 Flonicamid Flonicamid C9H6F3N3O 229 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#CCNC(=O)c1cnccc1C(F)(F)F RLQJEEJISHYWON-UHFFFAOYSA-N 39291 InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16) C18463 cpd19728 MNXM724676 Fluopicolide Fluopicolide C14H8Cl3F3N2O 382 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F GBOYJIHYACSLGN-UHFFFAOYSA-N 81764 InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23) C18464 cpd19729 MNXM724683 Flurprimidol Flurprimidol C15H15F3N2O2 312 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C VEVZCONIUDBCDC-UHFFFAOYSA-N 81765 InChI=1S/C15H15F3N2O2/c1-10(2)14(21,12-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(16,17)18/h3-10,21H,1-2H3 C18465 cpd19730 MNXM56320 Hexaconazole Hexaconazole C14H17Cl2N3O 313 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O STMIIPIFODONDC-UHFFFAOYSA-N 81766;83711 InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3 C18466 cpd19731 MNXM31903 Hexythiazox Hexythiazox C17H21ClN2O2S 352 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@@H]1N(C(=O)NC2CCCCC2)C(=O)S[C@H]1c1ccc(cc1)Cl XGWIJUOSCAQSSV-XHDPSFHLSA-N 39326;39328 InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/m0/s1 C18467 cpd19732 MNXM57168 Imibenconazole Imibenconazole C17H13Cl3N4S 410 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(cc1)CS/C(=N\c1ccc(cc1Cl)Cl)/Cn1cncn1 AGKSTYPVMZODRV-QJOMJCCJSA-N 81767 InChI=1S/C17H13Cl3N4S/c18-13-3-1-12(2-4-13)9-25-17(8-24-11-21-10-22-24)23-16-6-5-14(19)7-15(16)20/h1-7,10-11H,8-9H2/b23-17- C18468 cpd19733 MNXM57169 Imicyafos Imicyafos C11H21N4O2PS 304 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCSP(=O)(N1CCN(/C/1=N\C#N)CC)OCC PPCUNNLZTNMXFO-ACCUITESSA-N 81768 InChI=1S/C11H21N4O2PS/c1-4-9-19-18(16,17-6-3)15-8-7-14(5-2)11(15)13-10-12/h4-9H2,1-3H3/b13-11+ C18469 cpd19734 MNXM57285 Indanofan Indanofan C20H17ClO3 340 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC1(CC2(CO2)c2cccc(c2)Cl)C(=O)c2c(C1=O)cccc2 PMAAYIYCDXGUAP-UHFFFAOYSA-N 81769 InChI=1S/C20H17ClO3/c1-2-19(17(22)15-8-3-4-9-16(15)18(19)23)11-20(12-24-20)13-6-5-7-14(21)10-13/h3-10H,2,11-12H2,1H3 C18470 cpd19735 MNXM724841 Ipconazole Ipconazole C18H24ClN3O 333 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC([CH]1CC[CH](C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C QTYCMDBMOLSEAM-UHFFFAOYSA-N 81770 InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3 C18471 cpd19736 MNXM30936 L-Capreomycidine L-Capreomycidine C6H12N4O2 172 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]([C@H]1CCNC(=[NH2+])N1)N XHNWDEHKMJLKGG-DMTCNVIQSA-O 41701;75665;75851 InChI=1S/C6H12N4O2/c7-4(5(11)12)3-1-2-9-6(8)10-3/h3-4H,1-2,7H2,(H,11,12)(H3,8,9,10)/p+1/t3-,4+/m1/s1 C18472 CPD-15414 cpd19737 MNXM10807 beta-Hydroxyarginine beta-Hydroxyarginine C6H15N4O3 190 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O[C@H]([C@@H](C(=O)[O-])[NH3+])CCNC(=[NH2+])N VIDUVSPOWYVZIC-IMJSIDKUSA-O 73938;73972 InChI=1S/C6H14N4O3/c7-4(5(12)13)3(11)1-2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/p+1/t3-,4-/m0/s1 C18473 CPD-15413 cpd19738 MNXM60993 Maleic hydrazide Maleic hydrazide C4H3N2O2 112 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=c1ccc(=O)[nH][nH]1 BGRDGMRNKXEXQD-UHFFFAOYSA-N 81771 InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8) C18474 cpd19739 MNXM724943 Mepiquat chloride Mepiquat chloride C7H16ClN 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[N+]1(C)CCCCC1.Cl VHOVSQVSAAQANU-UHFFFAOYSA-M 81772 InChI=1S/C7H16N.ClH/c1-8(2)6-4-3-5-7-8;/h3-7H2,1-2H3;1H/q+1;/p-1 C18475 cpd19740 MNXM724951 Metconazole Metconazole C17H22ClN3O 319 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC1(Cn2ncnc2)[CH](CCC1(C)C)Cc1ccc(cc1)Cl XWPZUHJBOLQNMN-UHFFFAOYSA-N 81773 InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 C18476 cpd19741 MNXM62695 Myclobutanil Myclobutanil C15H17ClN4 288 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N HZJKXKUJVSEEFU-UHFFFAOYSA-N 83729 InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 C18477 cpd19742 MNXM159155 Oxyquinoline sulfate Oxyquinoline sulfate C18H16N2O6S 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)[O-].Oc1cccc2c1nccc2.Oc1cccc2c1nccc2 YYVFXSYQSOZCOQ-UHFFFAOYSA-N 81774 InChI=1S/2C9H7NO.H2O4S/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h2*1-6,11H;(H2,1,2,3,4) C18478 cpd19743 MNXM67467 Paclobutrazol Paclobutrazol C15H20ClN3O 293 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH](C(C)(C)C)[C@@H](n1ncnc1)Cc1ccc(cc1)Cl RMOGWMIKYWRTKW-UONOGXRCSA-N 73162 InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14+/m0/s1 C18479 CPD-6970 cpd19744 MNXM73029 Pefurazoate Pefurazoate C18H23N3O4 345 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CCCCOC(=O)[CH](N(C(=O)n1cncc1)Cc1ccco1)CC WBTYBAGIHOISOQ-UHFFFAOYSA-N 81775;83845 InChI=1S/C18H23N3O4/c1-3-5-6-11-25-17(22)16(4-2)21(13-15-8-7-12-24-15)18(23)20-10-9-19-14-20/h3,7-10,12,14,16H,1,4-6,11,13H2,2H3 C18480 cpd19745 MNXM725159 Penoxsulam Penoxsulam C16H13F5N5O5S 482 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1ncc(c2n1nc(n2)[N-]S(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC CFZUXHPHMCTICE-UHFFFAOYSA-N 81776 InChI=1S/C16H13F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3/q-1 C18481 cpd19746 MNXM73235 Penthiopyrad Penthiopyrad C16H20F3N3OS 359 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(C[CH](c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C PFFIDZXUXFLSSR-UHFFFAOYSA-N 81777;83138 InChI=1S/C16H20F3N3OS/c1-9(2)7-10(3)13-12(5-6-24-13)20-15(23)11-8-22(4)21-14(11)16(17,18)19/h5-6,8-10H,7H2,1-4H3,(H,20,23) C18482 cpd19747 MNXM78085 Probenazole Probenazole C10H9NO3S 223 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CCOC1=NS(=O)(=O)c2c1cccc2 WHHIPMZEDGBUCC-UHFFFAOYSA-N 81778 InChI=1S/C10H9NO3S/c1-2-7-14-10-8-5-3-4-6-9(8)15(12,13)11-10/h2-6H,1,7H2 C18483 cpd19748 MNXM79860 Pyridalyl Pyridalyl C18H14Cl4F3NO3 489 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1cccc(n1)C(F)(F)F)Cl AEHJMNVBLRLZKK-UHFFFAOYSA-N 38887 InChI=1S/C18H14Cl4F3NO3/c19-13-8-12(27-7-4-15(21)22)9-14(20)17(13)29-6-1-5-28-16-3-2-11(10-26-16)18(23,24)25/h2-4,8-10H,1,5-7H2 C18484 cpd19749 MNXM79912 Pyriftalid Pyriftalid C15H14N2O4S 318 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(OC)nc(n1)Sc1cccc2c1C(=O)O[CH]2C RRKHIAYNPVQKEF-UHFFFAOYSA-N 81779 InChI=1S/C15H14N2O4S/c1-8-9-5-4-6-10(13(9)14(18)21-8)22-15-16-11(19-2)7-12(17-15)20-3/h4-8H,1-3H3 C18485 cpd19750 MNXM79986 Pyriminobac-methyl Pyriminobac-methyl C17H19N3O6 361 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO/N=C(/c1cccc(c1C(=O)OC)Oc1nc(OC)cc(n1)OC)\C USSIUIGPBLPCDF-KEBDBYFISA-N HMDB40546 81780 InChI=1S/C17H19N3O6/c1-10(20-25-5)11-7-6-8-12(15(11)16(21)24-4)26-17-18-13(22-2)9-14(19-17)23-3/h6-9H,1-5H3/b20-10+ C18486 cpd19751 MNXM80000 Pyroquilon Pyroquilon C11H11NO 173 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CCc2c3N1CCc3ccc2 XRJLAOUDSILTFT-UHFFFAOYSA-N HMDB37113 45141 InChI=1S/C11H11NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1-3H,4-7H2 C18487 cpd19752 MNXM725443 Spiromesifen Spiromesifen C23H30O4 370 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C GOLXNESZZPUPJE-UHFFFAOYSA-N 38640 InChI=1S/C23H30O4/c1-14-11-15(2)18(16(3)12-14)19-20(26-17(24)13-22(4,5)6)23(27-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3 C18488 cpd19753 MNXM83413 Tebuconazole Tebuconazole C16H22ClN3O 307 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O PXMNMQRDXWABCY-UHFFFAOYSA-N 83779 InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 C18489 CPD-17687 cpd19754 MNXM83805 Tetraconazole Tetraconazole C13H11Cl2F4N3O 371 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(c(c1)Cl)[CH](Cn1cncn1)COC(C(F)F)(F)F LQDARGUHUSPFNL-UHFFFAOYSA-N 81782;83999 InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 C18490 cpd19755 MNXM87402 Tolfenpyrad Tolfenpyrad C21H22ClN3O2 383 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C WPALTCMYPARVNV-UHFFFAOYSA-N 38628 InChI=1S/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26) C18491 cpd19756 MNXM87890 Tricyclazole Tricyclazole C9H7N3S 189 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cccc2c1n1cnnc1s2 DQJCHOQLCLEDLL-UHFFFAOYSA-N HMDB31809 41032;81783 InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3 C18492 cpd19757 MNXM725813 Triflumizole Triflumizole C15H15ClF3N3O 345 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1 HSMVPDGQOIQYSR-KGENOOAVSA-N 81784 InChI=1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3/b21-14+ C18493 cpd19758 MNXM88522 Uniconazole P Uniconazole P C15H18ClN3O 291 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H](C(C)(C)C)/C(=C\c1ccc(cc1)Cl)/n1ncnc1 YNWVFADWVLCOPU-MAUPQMMJSA-N 81785 InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+/t14-/m1/s1 C18494 CPD-7770 cpd19759 MNXM52884 Etoxazole Etoxazole C21H23F2NO2 359 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOc1cc(ccc1[CH]1COC(=N1)c1c(F)cccc1F)C(C)(C)C IXSZQYVWNJNRAL-UHFFFAOYSA-N 39329 InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3 C18495 cpd19760 MNXM725095 Oxadiazon Oxadiazon C15H18Cl2N2O3 344 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C CHNUNORXWHYHNE-UHFFFAOYSA-N 81786 InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3 C18496 cpd19761 MNXM45184 Cafenstrole Cafenstrole C16H22N4O3S 350 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCN(C(=O)n1cnc(n1)S(=O)(=O)c1c(C)cc(cc1C)C)CC HFEJHAAIJZXXRE-UHFFFAOYSA-N 81787 InChI=1S/C16H22N4O3S/c1-6-19(7-2)16(21)20-10-17-15(18-20)24(22,23)14-12(4)8-11(3)9-13(14)5/h8-10H,6-7H2,1-5H3 C18497 cpd19762 MNXM724527 Cymoxanil Cymoxanil C7H10N4O3 198 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCNC(=O)NC(=O)/C(=N/OC)/C#N XERJKGMBORTKEO-VZUCSPMQSA-N 81788 InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+ C18498 cpd19763 MNXM50938 Dimethenamid Dimethenamid C12H18ClNO2S 275 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC[CH](N(c1c(C)csc1C)C(=O)CCl)C JLYFCTQDENRSOL-UHFFFAOYSA-N 83638 InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 C18499 cpd19764 MNXM52864 Etobenzanid Etobenzanid C16H15Cl2NO3 339 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOCOc1ccc(cc1)C(=O)Nc1cccc(c1Cl)Cl ICWUMLXQKFTJMH-UHFFFAOYSA-N 81790 InChI=1S/C16H15Cl2NO3/c1-2-21-10-22-12-8-6-11(7-9-12)16(20)19-14-5-3-4-13(17)15(14)18/h3-9H,2,10H2,1H3,(H,19,20) C18500 cpd19765 MNXM53261 Fentrazamide Fentrazamide C16H20ClN5O2 349 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCN(C(=O)n1nnn(c1=O)c1ccccc1Cl)C1CCCCC1 LLQPHQFNMLZJMP-UHFFFAOYSA-N 81791 InChI=1S/C16H20ClN5O2/c1-2-20(12-8-4-3-5-9-12)15(23)22-16(24)21(18-19-22)14-11-7-6-10-13(14)17/h6-7,10-12H,2-5,8-9H2,1H3 C18501 cpd19766 MNXM724684 Flutolanil Flutolanil C17H16F3NO2 323 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C PTCGDEVVHUXTMP-UHFFFAOYSA-N 81792 InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22) C18502 CPD-15890 cpd19767 MNXM54018 Furametpyr Furametpyr C17H20ClN3O2 333 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(c1c(C)nn(c1Cl)C)Nc1cccc2c1[CH](C)OC2(C)C NRTLIYOWLVMQBO-UHFFFAOYSA-N 81793;83118 InChI=1S/C17H20ClN3O2/c1-9-13(15(18)21(5)20-9)16(22)19-12-8-6-7-11-14(12)10(2)23-17(11,3)4/h6-8,10H,1-5H3,(H,19,22) C18503 cpd19768 MNXM724856 Isoxaben Isoxaben C18H24N2O4 332 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C PMHURSZHKKJGBM-UHFFFAOYSA-N 63956 InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) C18504 cpd19769 MNXM86983 Thifluzamide Thifluzamide C13H6Br2F6N2O2S 528 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1sc(c(n1)C(F)(F)F)C(=O)Nc1c(Br)cc(cc1Br)OC(F)(F)F WOSNCVAPUOFXEH-UHFFFAOYSA-N 81794 InChI=1S/C13H6Br2F6N2O2S/c1-4-22-10(12(16,17)18)9(26-4)11(24)23-8-6(14)2-5(3-7(8)15)25-13(19,20)21/h2-3H,1H3,(H,23,24) C18505 cpd19770 MNXM54017 Furamethrin Furamethrin C18H22O3 286 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C#CCc1ccc(o1)COC(=O)[CH]1[CH](C1(C)C)C=C(C)C FSYXMFXBRJFYBS-UHFFFAOYSA-N 81795 InChI=1S/C18H22O3/c1-6-7-13-8-9-14(21-13)11-20-17(19)16-15(10-12(2)3)18(16,4)5/h1,8-10,15-16H,7,11H2,2-5H3 C18506 cpd19771 MNXM723564 Acetamiprid Acetamiprid C10H11ClN4 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C WCXDHFDTOYPNIE-UHFFFAOYSA-N 39163;39164 InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 C18507 cpd19772 MNXM31460 Clothianidin Clothianidin C6H8ClN5O2S 249 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN/C(=N\N(=O)=O)/NCc1cnc(s1)Cl PGOOBECODWQEAB-UHFFFAOYSA-N 39177;39178 InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) C18508 cpd19773 MNXM724606 Dinotefuran Dinotefuran C7H14N4O3 202 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/N=C(\NN(=O)=O)/NC[CH]1COCC1 YKBZOVFACRVRJN-UHFFFAOYSA-N 39183;39184 InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10) C18509 cpd19774 MNXM77924 Prallethrin Prallethrin C19H24O3 300 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C#C[CH-]C1=C(C)[CH](CC1=O)OC(=O)[CH]1[CH](C1(C)C)C=C(C)C SMKRKQBMYOFFMU-UHFFFAOYSA-N 39391 InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 C18510 cpd19775 MNXM31467 Nitenpyram Nitenpyram C11H15ClN4O2 270 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCN(/C(=C/N(=O)=O)/NC)Cc1ccc(nc1)Cl CFRPSFYHXJZSBI-DHZHZOJOSA-N 39170;39171 InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ C18511 cpd19776 MNXM31951 Thiacloprid Thiacloprid C10H9ClN4S 252 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#C/N=C/1\SCCN1Cc1ccc(nc1)Cl HOKKPVIRMVDYPB-UHFFFAOYSA-N 39175;90201;39176 InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 C18512 cpd19777 MNXM725756 Thiamethoxam Thiamethoxam C8H10ClN5O3S 291 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN1COCN(/C/1=N/N(=O)=O)Cc1cnc(s1)Cl NWWZPOKUUAIXIW-DHZHZOJOSA-N 39185;39186 InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+ C18513 cpd19778 MNXM46457 Chlorophacinone Chlorophacinone C23H14ClO3 373 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Clc1ccc(cc1)[CH](C(=O)[C-]1C(=O)c2c(C1=O)cccc2)c1ccccc1 ZBGJTRKXGCUUTE-UHFFFAOYSA-N 81796 InChI=1S/C23H14ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19H/q-1 C18514 cpd19779 MNXM46624 Chromafenozide Chromafenozide C24H30N2O3 394 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2 HPNSNYBUADCFDR-UHFFFAOYSA-N 38450 InChI=1S/C24H30N2O3/c1-15-12-16(2)14-18(13-15)23(28)26(24(4,5)6)25-22(27)20-9-10-21-19(17(20)3)8-7-11-29-21/h9-10,12-14H,7-8,11H2,1-6H3,(H,25,27) C18515 cpd19780 MNXM48249 Cyflufenamid Cyflufenamid C20H17F5N2O2 412 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1 ACMXQHFNODYQAT-UHFFFAOYSA-N 81797 InChI=1S/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10-11H2,(H,26,27,28) C18516 cpd19781 MNXM724525 Cyflumetofen Cyflumetofen C24H24F3NO4 447 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COCCOC(=O)C(C(=O)c1ccccc1C(F)(F)F)(c1ccc(cc1)C(C)(C)C)C#N AWSZRJQNBMEZOI-UHFFFAOYSA-N 81798 InChI=1S/C24H24F3NO4/c1-22(2,3)16-9-11-17(12-10-16)23(15-28,21(30)32-14-13-31-4)20(29)18-7-5-6-8-19(18)24(25,26)27/h5-12H,13-14H2,1-4H3 C18517 cpd19782 MNXM50540 Diclocymet Diclocymet C15H18Cl2N2O 312 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#C[CH](C(C)(C)C)C(=O)N[C@@H](c1ccc(cc1Cl)Cl)C YEJGPFZQLRMXOI-PKEIRNPWSA-M 81799 InChI=1S/C15H18Cl2N2O/c1-9(11-6-5-10(16)7-13(11)17)19-14(20)12(8-18)15(2,3)4/h5-7,9,12H,1-4H3,(H,19,20)/p-1/t9-,12?/m1/s1 C18518 cpd19783 MNXM53233 Fenoxanil Fenoxanil C15H17Cl2N2O2 328 ModelSEED -1 1 0 null 0 10000000 10000000 null null null N#CC(C(C)C)([N-]C(=O)[CH](Oc1ccc(cc1Cl)Cl)C)C IUOKJNROJISWRO-UHFFFAOYSA-M 81800;84016 InChI=1S/C15H18Cl2N2O2/c1-9(2)15(4,8-18)19-14(20)10(3)21-13-6-5-11(16)7-12(13)17/h5-7,9-10H,1-4H3,(H,19,20)/p-1 C18519 cpd19784 MNXM53502 Flubendiamide Flubendiamide C23H22F7IN2O4S 682 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(c1ccc(c(c1)C(=O)NC(CS(=O)(=O)C)(C)C)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F ZGNITFSDLCMLGI-UHFFFAOYSA-N 38798 InChI=1S/C23H22F7IN2O4S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35) C18520 cpd19785 MNXM53700 Flusulfamide Flusulfamide C13H7Cl2F3N2O4S 414 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cc(ccc1NS(=O)(=O)c1ccc(c(c1)C(F)(F)F)Cl)N(=O)=O GNVDAZSPJWCIQZ-UHFFFAOYSA-N 81801 InChI=1S/C13H7Cl2F3N2O4S/c14-10-3-2-8(6-9(10)13(16,17)18)25(23,24)19-12-4-1-7(20(21)22)5-11(12)15/h1-6,19H C18521 cpd19786 MNXM61083 Mandipropamid Mandipropamid C23H22ClNO4 411 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C#CCO[CH](c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C KWLVWJPJKJMCSH-UHFFFAOYSA-N 83617 InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) C18522 cpd19787 MNXM61528 Metaflumizone Metaflumizone C24H16F6N4O2 506 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1cccc(c1)C(F)(F)F MIFOMMKAVSCNKQ-HWIUFGAZSA-N 81803 InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)/b33-21- C18523 cpd19788 MNXM52031 Empenthrin Empenthrin C18H26O2 274 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC/C=C(/[CH](OC(=O)[CH]1[CH](C1(C)C)C=C(C)C)C#C)\C YUGWDVYLFSETPE-JLHYYAGUSA-N 81804 InChI=1S/C18H26O2/c1-8-10-13(5)15(9-2)20-17(19)16-14(11-12(3)4)18(16,6)7/h2,10-11,14-16H,8H2,1,3-7H3/b13-10+ C18524 cpd19789 MNXM61681 Methoxyfenozide Methoxyfenozide C22H28N2O3 368 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C QCAWEPFNJXQPAN-UHFFFAOYSA-N 38449 InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) C18525 cpd19790 MNXM725461 Tebufenozide Tebufenozide C22H28N2O2 352 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C QYPNKSZPJQQLRK-UHFFFAOYSA-N 38452 InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) C18526 cpd19791 MNXM53496 Fluazifop Fluazifop C15H11F3NO4 327 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C YUVKUEAFAVKILW-UHFFFAOYSA-M 81805;83598 InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)/p-1 C18527 cpd19792 MNXM13571 MCPA MCPA C9H8ClO3 200 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)COc1ccc(cc1C)Cl WHKUVVPPKQRRBV-UHFFFAOYSA-M 50099 InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)/p-1 C18528 CPD-10614 cpd19793 MNXM35258 2-Methyl-4-chlorophenoxybutyric acid 2-Methyl-4-chlorophenoxybutyric acid C11H12ClO3 228 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCCOc1ccc(cc1C)Cl LLWADFLAOKUBDR-UHFFFAOYSA-M 81806 InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)/p-1 C18529 cpd19794 MNXM725371 Quizalofop-ethyl Quizalofop-ethyl C19H17ClN2O4 372 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOC(=O)[CH](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C OSUHJPCHFDQAIT-UHFFFAOYSA-N 81807 InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3 C18530 cpd19795 MNXM47274 Clomeprop Clomeprop C16H15Cl2NO2 323 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH](C(=O)Nc1ccccc1)Oc1cc(Cl)c(c(c1)Cl)C RKEPXZFDMPAEAN-UHFFFAOYSA-N 81808 InChI=1S/C16H15Cl2NO2/c1-10-14(17)8-13(9-15(10)18)21-11(2)16(20)19-12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H,19,20) C18531 cpd19796 MNXM52734 Ethychlozate Ethychlozate C11H11ClN2O2 238 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOC(=O)Cc1n[nH]c2c1cc(Cl)cc2 GLPZEHFBLBYFHN-UHFFFAOYSA-N 81809 InChI=1S/C11H11ClN2O2/c1-2-16-11(15)6-10-8-5-7(12)3-4-9(8)13-14-10/h3-5H,2,6H2,1H3,(H,13,14) C18532 cpd19797 MNXM723587 alpha-Naphthylacetamide alpha-Naphthylacetamide C12H11NO 185 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NC(=O)Cc1cccc2c1cccc2 XFNJVKMNNVCYEK-UHFFFAOYSA-N HMDB32710 81810 InChI=1S/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14) C18533 ALPHA-NAPHTHALENEACETAMIDE cpd19798 MNXM13913 1-Naphthaleneacetic acid sodium salt 1-Naphthaleneacetic acid sodium salt C12H9NaO2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)Cc1cccc2c1cccc2.[Na] CJUUXVFWKYRHAR-UHFFFAOYSA-M 81811 InChI=1S/C12H10O2.Na/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10;/h1-7H,8H2,(H,13,14);/q;+1/p-1 C18534 cpd19799 MNXM40020 Acequinocyl Acequinocyl C24H32O4 384 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2 QDRXWCAVUNHOGA-UHFFFAOYSA-N 38592 InChI=1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3 C18535 cpd19800 MNXM43555 Benzobicyclon Benzobicyclon C22H19ClO4S2 446 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1[CH]2CC[CH](C2)C(=C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C)Sc1ccccc1 VIXCLRUCUMWJFF-UHFFFAOYSA-N 136658;81812 InChI=1S/C22H19ClO4S2/c1-29(26,27)16-9-10-17(18(23)12-16)21(25)19-20(24)13-7-8-14(11-13)22(19)28-15-5-3-2-4-6-15/h2-6,9-10,12-14H,7-8,11H2,1H3 C18536 cpd19801 MNXM50936 Dimethametryn Dimethametryn C11H21N5S 255 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCNc1nc(N[CH](C(C)C)C)nc(n1)SC IKYICRRUVNIHPP-UHFFFAOYSA-N 81813 InChI=1S/C11H21N5S/c1-6-12-9-14-10(13-8(4)7(2)3)16-11(15-9)17-5/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16) C18537 cpd19802 MNXM78136 Prohydrojasmon Prohydrojasmon C15H26O3 254 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC[C@@H]1[C@H](CCC1=O)CC(=O)OCCC IPDFPNNPBMREIF-CHWSQXEVSA-N 81814 InChI=1S/C15H26O3/c1-3-5-6-7-13-12(8-9-14(13)16)11-15(17)18-10-4-2/h12-13H,3-11H2,1-2H3/t12-,13-/m1/s1 C18538 cpd19803 MNXM81941 Sethoxydim Sethoxydim C17H28NO3S 327 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCON/C(=C\1/C(=O)C[CH](CC1=O)C[CH](SCC)C)/CCC CSPPKDPQLUUTND-NBVRZTHBSA-N 81815 InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,19H,5-11H2,1-4H3/b18-14+ C18539 cpd19804 MNXM83614 Tepraloxydim Tepraloxydim C17H23ClNO4 341 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC/C(=C/1\C(=O)C[CH](CC1=O)C1CCOCC1)/NOC/C=C/Cl IOYNQIMAUDJVEI-BMVIKAAMSA-N 81816 InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+ C18540 cpd19805 MNXM725819 Trinexapac-ethyl Trinexapac-ethyl C13H15O5 252 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCOC(=O)[CH]1CC(=C(C(=O)C1)C(=O)C1CC1)[O-] RVKCCVTVZORVGD-QXMHVHEDSA-M 81817 InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/p-1/b12-11- C18541 cpd19806 MNXM725335 Prometryn Prometryn C10H19N5S 241 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSc1nc(NC(C)C)nc(n1)NC(C)C AAEVYOVXGOFMJO-UHFFFAOYSA-N 26276 InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) C18542 CPD-9344 cpd19807 MNXM53668 Flupoxam Flupoxam C19H14ClF5N4O2 460 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(cc1COCC(C(F)(F)F)(F)F)n1nc(nc1c1ccccc1)C(=O)N AOQMRUTZEYVDIL-UHFFFAOYSA-N HMDB41341 81818 InChI=1S/C19H14ClF5N4O2/c20-14-7-6-13(8-12(14)9-31-10-18(21,22)19(23,24)25)29-17(11-4-2-1-3-5-11)27-16(28-29)15(26)30/h1-8H,9-10H2,(H2,26,30) C18543 cpd19808 MNXM82128 Simeconazole Simeconazole C14H20FN3OSi 293 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Fc1ccc(cc1)C(C[Si](C)(C)C)(Cn1cncn1)O YABFPHSQTSFWQB-UHFFFAOYSA-N 81819;83996 InChI=1S/C14H20FN3OSi/c1-20(2,3)9-14(19,8-18-11-16-10-17-18)12-4-6-13(15)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3 C18544 cpd19809 MNXM48248 Cyenopyrafen Cyenopyrafen C24H31N3O2 393 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#C/C(=C(\c1n(C)nc(c1C)C)/OC(=O)C(C)(C)C)/c1ccc(cc1)C(C)(C)C APJLTUBHYCOZJI-VZCXRCSSSA-N 81820 InChI=1S/C24H31N3O2/c1-15-16(2)26-27(9)20(15)21(29-22(28)24(6,7)8)19(14-25)17-10-12-18(13-11-17)23(3,4)5/h10-13H,1-9H3/b21-19- C18545 cpd19810 MNXM57668 Ioxynil Ioxynil C7H2I2NO 371 ModelSEED -1 1 0 null 0 10000000 10000000 null null null N#Cc1cc(I)c(c(c1)I)[O-] NRXQIUSYPAHGNM-UHFFFAOYSA-M 81821 InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H/p-1 C18546 cpd19811 MNXM44627 Boscalid Boscalid C18H12Cl2N2O 342 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl WYEMLYFITZORAB-UHFFFAOYSA-N 81822 InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) C18547 cpd19812 MNXM61430 Mepronil Mepronil C17H19NO2 269 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(Oc1cccc(c1)NC(=O)c1ccccc1C)C BCTQJXQXJVLSIG-UHFFFAOYSA-N 81823 InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19) C18548 cpd19813 MNXM724583 Diflufenican Diflufenican C19H11F5N2O2 394 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F WYEHFWKAOXOVJD-UHFFFAOYSA-N 81824;83567 InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) C18549 cpd19814 MNXM87189 Tiadinil Tiadinil C11H10ClN3OS 267 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cc(ccc1C)NC(=O)c1snnc1C VJQYLJSMBWXGDV-UHFFFAOYSA-N 81825 InChI=1S/C11H10ClN3OS/c1-6-3-4-8(5-9(6)12)13-11(16)10-7(2)14-15-17-10/h3-5H,1-2H3,(H,13,16) C18550 cpd19815 MNXM53633 Fluoroimide Fluoroimide C10H4Cl2FNO2 259 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C(=C(C(=O)N1c1ccc(cc1)F)Cl)Cl IPENDKRRWFURRE-UHFFFAOYSA-N 81826 InChI=1S/C10H4Cl2FNO2/c11-7-8(12)10(16)14(9(7)15)6-3-1-5(13)2-4-6/h1-4H C18551 cpd19816 MNXM52714 Ethiprole Ethiprole C13H9Cl2F3N4OS 396 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F FNELVJVBIYMIMC-UHFFFAOYSA-N 81827 InChI=1S/C13H9Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,2,20H2,1H3 C18552 cpd19817 MNXM82623 Spirodiclofen Spirodiclofen C21H24Cl2O4 410 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C DTDSAWVUFPGDMX-UHFFFAOYSA-N 38639 InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3 C18553 cpd19818 MNXM725351 Pyraflufen-ethyl Pyraflufen-ethyl C15H13Cl2F3N2O4 412 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOC(=O)COc1cc(c(cc1Cl)F)c1nn(c(c1Cl)OC(F)F)C APTZNLHMIGJTEW-UHFFFAOYSA-N 81828 InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3 C18554 cpd19819 MNXM43569 Benzofenap Benzofenap C22H20Cl2N2O3 430 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1ccc(cc1)C(=O)COc1n(C)nc(c1C(=O)c1ccc(c(c1Cl)C)Cl)C JDWQITFHZOBBFE-UHFFFAOYSA-N HMDB41340 81829 InChI=1S/C22H20Cl2N2O3/c1-12-5-7-15(8-6-12)18(27)11-29-22-19(14(3)25-26(22)4)21(28)16-9-10-17(23)13(2)20(16)24/h5-10H,11H2,1-4H3 C18555 cpd19820 MNXM79845 Pyrazoxyfen Pyrazoxyfen C20H16Cl2N2O3 402 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(c(c1)Cl)C(=O)c1c(C)nn(c1OCC(=O)c1ccccc1)C FKERUJTUOYLBKB-UHFFFAOYSA-N 81830 InChI=1S/C20H16Cl2N2O3/c1-12-18(19(26)15-9-8-14(21)10-16(15)22)20(24(2)23-12)27-11-17(25)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3 C18556 cpd19821 MNXM62144 Milbemectin Milbemectin C31H44O7 528 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H]1/C=C/C=C/2\CO[C@H]3[C@]2(O)[C@@H](C=C([C@H]3O)C)C(=O)O[C@H]2C[C@@H](C/C=C(/C1)\C)O[C@]1(C2)CC[C@@H]([C@H](O1)C)C ZLBGSRMUSVULIE-GSMJGMFJSA-N 39228 InChI=1S/C31H44O7/c1-18-7-6-8-23-17-35-28-27(32)21(4)14-26(31(23,28)34)29(33)36-25-15-24(10-9-19(2)13-18)38-30(16-25)12-11-20(3)22(5)37-30/h6-9,14,18,20,22,24-28,32,34H,10-13,15-17H2,1-5H3/b7-6+,19-9+,23-8+/t18-,20-,22+,24+,25-,26-,27+,28+,30-,31+/m0/s1 C18557 cpd19822 MNXM43211 Azoxystrobin Azoxystrobin C22H17N3O5 403 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC WFDXOXNFNRHQEC-GHRIWEEISA-N 40909 InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ C18558 cpd19823 MNXM61970 Metominostrobin Metominostrobin C16H16N2O3 284 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO/N=C(\c1ccccc1Oc1ccccc1)/C(=O)NC HIIRDDUVRXCDBN-OBGWFSINSA-N 81831 InChI=1S/C16H16N2O3/c1-17-16(19)15(18-20-2)13-10-6-7-11-14(13)21-12-8-4-3-5-9-12/h3-11H,1-2H3,(H,17,19)/b18-15+ C18559 cpd19824 MNXM65867 Orysastrobin Orysastrobin C18H25N5O5 391 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO/N=C(\C(=N\OC)\C)/C(=N/OCc1ccccc1/C(=N\OC)/C(=O)NC)/C JHIPUJPTQJYEQK-ZLHHXESBSA-N 81832 InChI=1S/C18H25N5O5/c1-12(20-25-4)16(22-26-5)13(2)21-28-11-14-9-7-8-10-15(14)17(23-27-6)18(24)19-3/h7-10H,11H2,1-6H3,(H,19,24)/b20-12+,21-13+,22-16+,23-17+ C18560 cpd19825 MNXM79801 Pyraclostrobin Pyraclostrobin C19H18ClN3O4 387 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC HZRSNVGNWUDEFX-UHFFFAOYSA-N 78780 InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3 C18561 cpd19826 MNXM725812 Trifloxystrobin Trifloxystrobin C20H19F3N2O4 408 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC ONCZDRURRATYFI-TVJDWZFNSA-N 81833 InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ C18562 cpd19827 MNXM43464 Bensultap Bensultap C17H22NO4S4 431 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=S(=O)(c1ccccc1)SC[CH]([NH+](C)C)CSS(=O)(=O)c1ccccc1 YFXPPSKYMBTNAV-UHFFFAOYSA-O 39188 InChI=1S/C17H21NO4S4/c1-18(2)15(13-23-25(19,20)16-9-5-3-6-10-16)14-24-26(21,22)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/p+1 C18563 cpd19828 MNXM156433 Glyphosate-isopropylammonium Glyphosate-isopropylammonium C6H17N2O5P 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CNCP(=O)(O)[O-].CC([NH3+])C ZEKANFGSDXODPD-UHFFFAOYSA-N 81834 InChI=1S/C3H8NO5P.C3H9N/c5-3(6)1-4-2-10(7,8)9;1-3(2)4/h4H,1-2H2,(H,5,6)(H2,7,8,9);3H,4H2,1-2H3 C18564 cpd19829 MNXM156434 Glyphosate-monoammonium Glyphosate-monoammonium C3H11N2O5P 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CNCP(=O)(O)[O-].[NH4+] PDYXIVPKOMYDOK-UHFFFAOYSA-N 81835 InChI=1S/C3H8NO5P.H3N/c5-3(6)1-4-2-10(7,8)9;/h4H,1-2H2,(H,5,6)(H2,7,8,9);1H3 C18565 cpd19830 MNXM45240 Calcium peroxide Calcium peroxide CaO2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OO.[Ca+2] LHJQIRIGXXHNLA-UHFFFAOYSA-N 48233 InChI=1S/Ca.O2/c;1-2/q+2;-2 C18566 cpd19831 MNXM161546 Thallium sulfate Thallium sulfate O4STl2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)[O-].[Tl].[Tl] YTQVHRVITVLIRD-UHFFFAOYSA-L 81836 InChI=1S/H2O4S.2Tl/c1-5(2,3)4;;/h(H2,1,2,3,4);;/q;2*+1/p-2 C18567 cpd19832 MNXM156762 Iminoctadine acetate Iminoctadine acetate C24H53N7O6 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NC(=[NH2+])NCCCCCCCC[NH2+]CCCCCCCCNC(=[NH2+])N.[O-]C(=O)C.[O-]C(=O)C.[O-]C(=O)C FKWDSATZSMJRLC-UHFFFAOYSA-N 81837 InChI=1S/C18H41N7.3C2H4O2/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22;3*1-2(3)4/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25);3*1H3,(H,3,4) C18568 cpd19833 MNXM57387 Indoxacarb Indoxacarb C22H17ClF3N3O7 527 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)N(C(=O)N1CO[C@@]2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F VBCVPMMZEGZULK-NRFANRHFSA-N 38630 InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 C18569 cpd19834 MNXM46357 Chloridazon Chloridazon C10H8ClN3O 221 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1cnn(c(=O)c1Cl)c1ccccc1 WYKYKTKDBLFHCY-UHFFFAOYSA-N 81838 InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 C18570 cpd19835 MNXM65981 Oxaziclomefone Oxaziclomefone C20H19Cl2NO2 375 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cc(Cl)cc(c1)C(N1COC(=C(C1=O)c1ccccc1)C)(C)C FCOHEOSCARXMMS-UHFFFAOYSA-N 81839 InChI=1S/C20H19Cl2NO2/c1-13-18(14-7-5-4-6-8-14)19(24)23(12-25-13)20(2,3)15-9-16(21)11-17(22)10-15/h4-11H,12H2,1-3H3 C18571 cpd19836 MNXM66110 Oxpoconazole fumarate Oxpoconazole fumarate C42H52Cl2N6O8 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(cc1)CCCC1(C)OCC(N1C(=O)n1cncc1)(C)C.Clc1ccc(cc1)CCCC1(C)OCC(N1C(=O)n1cncc1)(C)C.[O-]C(=O)/C=C/C(=O)[O-] 81840 C18572 cpd19837 MNXM47987 Cyazofamid Cyazofamid C13H13ClN4O2S 324 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl YXKMMRDKEKCERS-UHFFFAOYSA-N 81841 InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3 C18573 cpd19838 MNXM724615 Dithianon Dithianon C14H4N2O2S2 296 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1 PYZSVQVRHDXQSL-UHFFFAOYSA-N HMDB31780 81842 InChI=1S/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H C18574 cpd19839 MNXM80501 Quinoxaline Quinoxaline C8H6N2 130 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)nccn2 XSCHRSMBECNVNS-UHFFFAOYSA-N 36616 InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H C18575 cpd19840 MNXM47261 Clofentezine Clofentezine C14H8Cl2N4 302 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccccc1c1nnc(nn1)c1ccccc1Cl UXADOQPNKNTIHB-UHFFFAOYSA-N 39315 InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H C18576 cpd19841 MNXM51230 Diquat Diquat C12H12N2 184 ModelSEED 2 1 0 null 0 10000000 10000000 null null null c1cc[n+]2c(c1)c1cccc[n+]1CC2 SYJFEGQWDCRVNX-UHFFFAOYSA-N 64163 InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2 C18577 cpd19842 MNXM724672 Fluazinam Fluazinam C13H4Cl2F6N4O4 464 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cc(cnc1Nc1c(cc(c(c1N(=O)=O)Cl)C(F)(F)F)N(=O)=O)C(F)(F)F HLPJKKRJYSKTDQ-UHFFFAOYSA-N 81843 InChI=1S/C13H3Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H/q-1 C18578 cpd19843 MNXM53269 Ferimzone Ferimzone C15H18N4 254 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc(C)nc(n1)/N=N/[CH](c1ccccc1C)C GOWLARCWZRESHU-AQTBWJFISA-N 81844 InChI=1S/C15H18N4/c1-10-7-5-6-8-14(10)13(4)18-19-15-16-11(2)9-12(3)17-15/h5-9H,1-4H3,(H,16,17,19)/b18-13- C18579 cpd19844 MNXM79988 Pyriprole Pyriprole C18H10Cl2F5N5S 493 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#Cc1nn(c(c1SC(F)F)NCc1ccccn1)c1c(Cl)cc(cc1Cl)C(F)(F)F MWMQNVGAHVXSPE-UHFFFAOYSA-N 81845 InChI=1S/C18H10Cl2F5N5S/c19-11-5-9(18(23,24)25)6-12(20)14(11)30-16(28-8-10-3-1-2-4-27-10)15(31-17(21)22)13(7-26)29-30/h1-6,17,28H,8H2 C18580 cpd19845 MNXM41894 Amisulbrom Amisulbrom C13H13BrFN5O4S2 466 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Fc1ccc2c(c1)n(c(c2Br)C)S(=O)(=O)c1ncn(n1)S(=O)(=O)N(C)C BREATYVWRHIPIY-UHFFFAOYSA-N 81846 InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3 C18581 cpd19846 MNXM45018 Butralin Butralin C14H21N3O4 295 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH](Nc1c(cc(cc1N(=O)=O)C(C)(C)C)N(=O)=O)C SPNQRCTZKIBOAX-UHFFFAOYSA-N 81847 InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3 C18582 cpd19847 MNXM155424 Dimethomorph Dimethomorph C21H22ClNO4 387 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl QNBTYORWCCMPQP-NBVRZTHBSA-N 81848;83426;83427 InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ C18583 cpd19848 MNXM725368 Quinoclamin Quinoclamin C10H6ClNO2 207 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NC1=C(Cl)C(=O)c2c(C1=O)cccc2 OBLNWSCLAYSJJR-UHFFFAOYSA-N 81849 InChI=1S/C10H6ClNO2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H,12H2 C18584 cpd19849 MNXM48245 Chlormequat Chlormequat C5H13ClN 122 ModelSEED 1 1 0 null 0 10000000 10000000 null null null ClCC[N+](C)(C)C JUZXDNPBRPUIOR-UHFFFAOYSA-N 81850 InChI=1S/C5H13ClN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1 C18585 CPD-6968 cpd19850 MNXM153079 Calcium formate Calcium formate C2H2CaO4 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C=O.[O-]C=O.[Ca] CBOCVOKPQGJKKJ-UHFFFAOYSA-L 81851 InChI=1S/2CH2O2.Ca/c2*2-1-3;/h2*1H,(H,2,3);/q;;+2/p-2 C18586 cpd19851 MNXM724961 Methyl isothiocyanate Methyl isothiocyanate C2H3NS 73 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN=C=S LGDSHSYDSCRFAB-UHFFFAOYSA-N HMDB34106 78337 InChI=1S/C2H3NS/c1-3-2-4/h1H3 C18587 cpd19852 MNXM161141 Sodium fluoroacetate Sodium fluoroacetate C2H2FNaO2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CF.[Na] JGFYQVQAXANWJU-UHFFFAOYSA-M 38699 InChI=1S/C2H3FO2.Na/c3-1-2(4)5;/h1H2,(H,4,5);/q;+1/p-1 C18588 cpd19853 MNXM44256 Bifenazate Bifenazate C17H20N2O3 300 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1 VHLKTXFWDRXILV-UHFFFAOYSA-N 38660 InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20) C18589 cpd19854 MNXM79795 Pymetrozine Pymetrozine C10H11N5O 217 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH]1N=NC(=O)N(C1)/N=C/c1cccnc1 QHMTXANCGGJZRX-WUXMJOGZSA-N 39311 InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+ C18590 cpd19855 MNXM511982 Famoxadone Famoxadone C22H18N2O4 374 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1OC(C(=O)N1Nc1ccccc1)(C)c1cccc(c1)Oc1ccccc1 59340 C18591 cpd19856 MNXM73261 Pentoxazone Pentoxazone C17H17ClFNO4 353 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=C1OC(=O)N(C1=O)c1cc(OC2CCCC2)c(cc1F)Cl)C JZPKLLLUDLHCEL-UHFFFAOYSA-N 81852 InChI=1S/C17H17ClFNO4/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10/h7-8,10H,3-6H2,1-2H3 C18592 cpd19857 MNXM724661 Fenhexamid Fenhexamid C14H17Cl2NO2 301 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O VDLGAVXLJYLFDH-UHFFFAOYSA-N 81853 InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) C18593 cpd19858 MNXM152573 Bentazone-sodium Bentazone-sodium C10H11N2NaO3S 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(N1C(=O)c2ccccc2NS1(=O)=O)C.[Na] NCLRGQCNIDLTDW-UHFFFAOYSA-M 81854 InChI=1S/C10H12N2O3S.Na/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15;/h3-7H,1-2H3,(H,11,13);/q;+1/p-1 C18594 cpd19859 MNXM53493 Fluacrypyrim Fluacrypyrim C20H21F3N2O5 426 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO/C=C(\c1ccccc1COc1nc(OC(C)C)nc(c1)C(F)(F)F)/C(=O)OC MXWAGQASUDSFBG-RVDMUPIBSA-N 38591 InChI=1S/C20H21F3N2O5/c1-12(2)30-19-24-16(20(21,22)23)9-17(25-19)29-10-13-7-5-6-8-14(13)15(11-27-3)18(26)28-4/h5-9,11-12H,10H2,1-4H3/b15-11+ C18595 cpd19860 MNXM44721 Bromadiolone Bromadiolone C30H22BrO4 527 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Brc1ccc(cc1)c1ccc(cc1)[CH](C[CH](c1c(=O)oc2c(c1[O-])cccc2)c1ccccc1)O OWNRRUFOJXFKCU-UHFFFAOYSA-M 81855 InChI=1S/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25-26,32-33H,18H2/p-1 C18596 cpd19861 MNXM724570 Dicamba Dicamba C8H5Cl2O3 220 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1c(Cl)ccc(c1C(=O)[O-])Cl IWEDIXLBFLAXBO-UHFFFAOYSA-M 81856 InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)/p-1 C18597 CPD-11248 cpd19862 MNXM57156 Imazamox Imazamox C15H18N3O4 305 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COCc1cnc(c(c1)C(=O)[O-])C1=NC(C(=O)N1)(C)C(C)C NUPJIGQFXCQJBK-UHFFFAOYSA-M 81857;83742 InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)/p-1 C18598 cpd19863 MNXM47730 Coumafuryl Coumafuryl C17H13O5 298 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=O)C[CH](c1c(=O)oc2c(c1[O-])cccc2)c1ccco1 JFIXKFSJCQNGEK-UHFFFAOYSA-M 81858 InChI=1S/C17H14O5/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20/h2-8,12,19H,9H2,1H3/p-1 C18599 cpd19864 MNXM48702 Dalapon Dalapon C3H3Cl2O2 142 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(Cl)(Cl)C NDUPDOJHUQKPAG-UHFFFAOYSA-M 81859 InChI=1S/C3H4Cl2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)/p-1 C18600 cpd19865 MNXM161189 Sodium oleate Sodium oleate C18H33NaO2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[Na] BCKXLBQYZLBQEK-KVVVOXFISA-M 81860 InChI=1S/C18H34O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h9-10H,2-8,11-17H2,1H3,(H,19,20);/q;+1/p-1/b10-9-; C18601 cpd19866 MNXM725340 Propargite Propargite C19H26O4S 350 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C#CCOS(=O)O[CH]1CCCC[CH]1Oc1ccc(cc1)C(C)(C)C ZYHMJXZULPZUED-UHFFFAOYSA-N 39300 InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3 C18602 cpd19867 MNXM79915 Pyrimidifen Pyrimidifen C20H28ClN3O2 377 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOCCc1ccc(c(c1C)C)OCCNc1ncnc(c1Cl)CC ITKAIUGKVKDENI-UHFFFAOYSA-N 38604 InChI=1S/C20H28ClN3O2/c1-5-17-19(21)20(24-13-23-17)22-10-12-26-18-8-7-16(9-11-25-6-2)14(3)15(18)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24) C18603 cpd19868 MNXM47764 Forchlorfenuron Forchlorfenuron C12H10ClN3O 247 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(Nc1ccnc(c1)Cl)Nc1ccccc1 GPXLRLUVLMHHIK-UHFFFAOYSA-N 81861 InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17) C18604 CPD-5481 cpd19869 MNXM725356 Pyriproxyfen Pyriproxyfen C20H19NO3 321 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH](Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1 NHDHVHZZCFYRSB-UHFFFAOYSA-N 39260 InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3 C18605 cpd19870 MNXM160426 Potassium bicarbonate Potassium bicarbonate CHKO3 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)O.[K] TYJJADVDDVDEDZ-UHFFFAOYSA-M 81862 InChI=1S/CH2O3.K/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1 C18606 cpd19871 MNXM48253 Cyhalofop-butyl Cyhalofop-butyl C20H20FNO4 357 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCOC(=O)[C@H](Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C TYIYMOAHACZAMQ-CQSZACIVSA-N 81863 InChI=1S/C20H20FNO4/c1-3-4-11-24-20(23)14(2)25-16-6-8-17(9-7-16)26-19-10-5-15(13-22)12-18(19)21/h5-10,12,14H,3-4,11H2,1-2H3/t14-/m1/s1 C18607 cpd19872 MNXM61272 Mecoprop-P Mecoprop-P C10H10ClO3 214 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](Oc1ccc(cc1C)Cl)C WNTGYJSOUMFZEP-SSDOTTSWSA-M 75284;75703 InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/p-1/t7-/m1/s1 C18608 CPD-15723 cpd19873 MNXM47217 Clethodim Clethodim C17H25ClNO3S 359 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCS[CH](C[CH]1CC(=O)/C(=C(\NOC/C=C/Cl)/CC)/C(=O)C1)C SILSDTWXNBZOGF-KUZBFYBWSA-N 70721 InChI=1S/C17H26ClNO3S/c1-4-14(19-22-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)23-5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3/b7-6+,19-14+ C18609 cpd19874 MNXM158104 Monoammonium glycyrrhizinate Monoammonium glycyrrhizinate C42H65NO16 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=O)[O-])O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)[O-])C)C)C.[NH4+] ILRKKHJEINIICQ-OOFFSTKBSA-N 81864 InChI=1S/C42H62O16.H3N/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);1H3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;/m0./s1 C18610 cpd19875 MNXM75230 Phthalide Phthalide C8H2Cl4O2 270 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1OCc2c1c(Cl)c(Cl)c(c2Cl)Cl NMWKWBPNKPGATC-UHFFFAOYSA-N 47617 InChI=1S/C8H2Cl4O2/c9-4-2-1-14-8(13)3(2)5(10)7(12)6(4)11/h1H2 C18611 cpd19876 MNXM83638 Nonoxynol-9 iodine Nonoxynol-9 iodine C33H60I2O10n 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCc1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCO.II JZRWBNHLJVOEAT-UHFFFAOYSA-N 81865 InChI=1S/C33H60O10.I2/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34;1-2/h10-13,34H,2-9,14-31H2,1H3; C18612 cpd19877 MNXM79800 Pyraclonil Pyraclonil C15H15ClN6 314 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C#CCN(c1c(C#N)cnn1c1nn2c(c1Cl)CCCC2)C IHHMUBRVTJMLQO-UHFFFAOYSA-N 81866 InChI=1S/C15H15ClN6/c1-3-7-20(2)15-11(9-17)10-18-22(15)14-13(16)12-6-4-5-8-21(12)19-14/h1,10H,4-8H2,2H3 C18613 cpd19878 MNXM725353 Pyridaben Pyridaben C19H25ClN2OS 364 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C DWFZBUWUXWZWKD-UHFFFAOYSA-N 38626 InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3 C18614 cpd19879 MNXM725814 Triflumuron Triflumuron C15H10ClF3N2O3 358 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F XAIPTRIXGHTTNT-UHFFFAOYSA-M 39388 InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23)/p-1 C18615 cpd19880 MNXM61686 Methoxymalonyl-[acp] Methoxymalonyl-[acp] C4H5O4RS 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](C(=O)S*)OC 81867 C18616 cpd19881 MNXM56894 Hydroxymalonyl-[acp] Hydroxymalonyl-[acp] C3H3O4RS 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](C(=O)S*)O 81868 C18617 Hydroxymalonyl-ACP cpd19882 MNXM41855 Aminomalonyl-[acp] Aminomalonyl-[acp] C3H4NO3RS 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]([NH3+])C(=O)S* 81869 C18618 cpd19883 MNXM37433 4-Dimethylamino-L-phenylalanine 4-Dimethylamino-L-phenylalanine C11H16N2O2 208 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+][C@H](C(=O)[O-])Cc1ccc(cc1)N(C)C USEYFCOAPFGKLX-JTQLQIEISA-N 81870 InChI=1S/C11H16N2O2/c1-13(2)9-5-3-8(4-6-9)7-10(12)11(14)15/h3-6,10H,7,12H2,1-2H3,(H,14,15)/t10-/m0/s1 C18619 cpd19884 MNXM36546 3-Hydroxypicolinic acid 3-Hydroxypicolinic acid C6H4NO3 139 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1[nH+]cccc1[O-] BRARRAHGNDUELT-UHFFFAOYSA-M HMDB13188 64342 InChI=1S/C6H5NO3/c8-4-2-1-3-7-5(4)6(9)10/h1-3,8H,(H,9,10)/p-1 C18620 cpd19885 MNXM36552 3-Hydroxyquinaldic acid 3-Hydroxyquinaldic acid C10H6NO3 189 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1nc2ccccc2cc1O WHKZBVQIMVUGIH-UHFFFAOYSA-M 43310 InChI=1S/C10H7NO3/c12-8-5-6-3-1-2-4-7(6)11-9(8)10(13)14/h1-5,12H,(H,13,14)/p-1 C18621 CPD-18533 cpd19886 MNXM59438 L-Homotyrosine L-Homotyrosine C10H13NO3 195 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+][C@H](C(=O)[O-])CCc1ccc(cc1)O LOOZZTFGSTZNRX-VIFPVBQESA-N 81871 InChI=1S/C10H13NO3/c11-9(10(13)14)6-3-7-1-4-8(12)5-2-7/h1-2,4-5,9,12H,3,6,11H2,(H,13,14)/t9-/m0/s1 C18622 CPD-17729 cpd19887 MNXM527724 L-Phenylglycine L-Phenylglycine C8H9NO2 151 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+][C@@H](c1ccccc1)C(=O)[O-] ZGUNAGUHMKGQNY-ZETCQYMHSA-N 439819 InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m0/s1 C18623 cpd19888 MNXM80505 Quinoxaline-2-carboxylic acid Quinoxaline-2-carboxylic acid C9H5N2O2 174 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1cnc2c(n1)cccc2 UPUZGXILYFKSGE-UHFFFAOYSA-M 45245 InChI=1S/C9H6N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H,12,13)/p-1 C18624 CPD-18534 cpd19889 MNXM8152 4-Nitrobenzoic acid 4-Nitrobenzoic acid C7H4NO4 167 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1ccc(cc1)N(=O)=O OTLNPYWUJOZPPA-UHFFFAOYSA-M 262350 InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)/p-1 C18625 CPD-704 cpd19890 MNXM724945 Metalaxyl-M Metalaxyl-M C15H21NO4 279 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COCC(=O)N(c1c(C)cccc1C)[C@@H](C(=O)OC)C ZQEIXNIJLIKNTD-GFCCVEGCSA-N 60607 InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3/t12-/m1/s1 C18626 cpd19891 MNXM86908 Thiadiazin Thiadiazin C12H22N4S4 350 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH]1N[CH](C)SC(=S)N1CCN1[CH](C)N[CH](SC1=S)C JZFICWYCTCCINF-UHFFFAOYSA-N 81872 InChI=1S/C12H22N4S4/c1-7-13-9(3)19-11(17)15(7)5-6-16-8(2)14-10(4)20-12(16)18/h7-10,13-14H,5-6H2,1-4H3 C18628 cpd19892 MNXM9681 12-Deoxynogalonic acid 12-Deoxynogalonic acid C20H15O7 368 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=O)CC(=O)c1c(CC(=O)[O-])cc2c(c1O)C(=O)c1c(C2)cccc1O YUGKGSBEHZYJDB-UHFFFAOYSA-M 81873;84900 InChI=1S/C20H16O7/c1-9(21)5-14(23)17-12(8-15(24)25)7-11-6-10-3-2-4-13(22)16(10)19(26)18(11)20(17)27/h2-4,7,22,27H,5-6,8H2,1H3,(H,24,25)/p-1 C18629 CPD-17516 cpd19893 MNXM12475 Nogalaviketone Nogalaviketone C21H16O8 396 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[C@@H]1c2cc3c(c(c2C(=O)C[C@]1(C)O)O)C(=O)c1c(C3=O)cccc1O NIJCZTKHKOATFT-KKSFZXQISA-M 81874;84342 InChI=1S/C21H16O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,16,22,26,28H,7H2,1-2H3/p-1/t16-,21-/m0/s1 C18630 CPD-15808 cpd19894 MNXM12476 Nogalavinone Nogalavinone C21H18O8 398 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[C@@H]1c2cc3C(=O)c4cccc(c4C(=O)c3c(c2[C@H](C[C@]1(C)O)O)O)O WCKNDRCJQZCZLO-SAZGQGMLSA-N 81875 InChI=1S/C21H18O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,12,16,22-23,26,28H,7H2,1-2H3/t12-,16-,21-/m0/s1 C18631 cpd19895 MNXM13926 1-OH-Nogalamycinone 1-OH-Nogalamycinone C21H18O9 414 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(C)O)O)O)C(=O)c1c(C3=O)c(O)ccc1O ZBSRQGXAWDQXFX-VQDICGIKSA-N 81876 InChI=1S/C21H18O9/c1-21(29)6-11(24)12-7(16(21)20(28)30-2)5-8-13(18(12)26)19(27)15-10(23)4-3-9(22)14(15)17(8)25/h3-5,11,16,22-24,26,29H,6H2,1-2H3/t11-,16-,21-/m0/s1 C18632 cpd19896 MNXM64837 Nogalamycin Nogalamycin C39H49NO16 787 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(C)O)O[C@@H]1O[C@@H](C)[C@@H]([C@@]([C@H]1OC)(C)OC)OC)O)C(=O)c1c(C3=O)c2O[C@@H]3O[C@@](c2cc1O)(C)[C@@H]([C@H]([C@@H]3O)N(C)C)O MAZYQGHSTXUZJF-ZBRHGPMOSA-O 44504 InChI=1S/C39H49NO13/c1-16-33(48-7)39(4,47)34(49-8)36(51-16)52-24-15-37(2,46)29(35(45)50-9)20-12-21-27(31(43)25(20)24)32(44)28-23(41)13-22-19(26(28)30(21)42)11-18-10-17(40(5)6)14-38(22,3)53-18/h12-13,16-18,24,29,33-34,36,41,43,46-47H,10-11,14-15H2,1-9H3/p+1/t16-,17-,18+,24-,29-,33-,34-,36-,37-,38-,39+/m0/s1 C18633 CPD-15795 cpd19897 MNXM10561 Aclacinomycin T Aclacinomycin T C30H36NO10 569 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@H]([C@H](C1)[NH+](C)C)O)O)C(=O)c1c(C3=O)cccc1O LJZPVWKMAYDYAS-QKKPTTNWSA-N 74351;74734;74755;77979 InChI=1S/C30H35NO10/c1-6-30(38)12-19(41-20-11-17(31(3)4)25(33)13(2)40-20)22-15(24(30)29(37)39-5)10-16-23(28(22)36)27(35)21-14(26(16)34)8-7-9-18(21)32/h7-10,13,17,19-20,24-25,32-33,36,38H,6,11-12H2,1-5H3/t13-,17-,19-,20-,24-,25+,30+/m0/s1 C18634 CPD-15541 cpd19898 MNXM10560 Aclacinomycin S Aclacinomycin S C36H46NO13 699 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@H]([C@H](C1)[NH+](C)C)O[C@H]1C[C@H](O)[C@@H]([C@@H](O1)C)O)O)C(=O)c1c(C3=O)cccc1O DNZPQXXGAMXDHH-FCNQEGBTSA-N 78303;79176 InChI=1S/C36H45NO13/c1-7-36(45)14-23(49-24-12-20(37(4)5)34(16(3)48-24)50-25-13-22(39)30(40)15(2)47-25)27-18(29(36)35(44)46-6)11-19-28(33(27)43)32(42)26-17(31(19)41)9-8-10-21(26)38/h8-11,15-16,20,22-25,29-30,34,38-40,43,45H,7,12-14H2,1-6H3/t15-,16-,20-,22-,23-,24-,25-,29-,30+,34+,36+/m0/s1 C18635 CPD-15765 cpd19899 MNXM17437 dTDP-L-2-deoxyfucose dTDP-L-2-deoxyfucose C16H24N2O14P2 532 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@@H]1C[C@H](O)[C@@H]([C@@H](O1)C)O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O GLUZBIYLBPDBPE-QUTCXQLSSA-L 78302;79173 InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9-,10-,11+,12+,13+,14+/m0/s1 C18636 CPD-15770 cpd19900 MNXM10559 Aclacinomycin N Aclacinomycin N C42H56NO15 813 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@H]([C@H](C1)[NH+](C)C)O[C@H]1C[C@H](O)[C@@H]([C@@H](O1)C)O[C@H]1CC[C@@H]([C@@H](O1)C)O)O)C(=O)c1c(C3=O)cccc1O CPUWOKRFRYWIHK-BPPBZOKFSA-N 74924;75091;77991 InChI=1S/C42H55NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24-25,27-31,35,39-40,44-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,25-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1 C18637 CPD-15528 cpd19901 MNXM10562 Aclacinomycin A Aclacinomycin A C42H54NO15 811 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@H]([C@H](C1)[NH+](C)C)O[C@H]1C[C@H](O)[C@@H]([C@@H](O1)C)O[C@H]1CCC(=O)[C@@H](O1)C)O)C(=O)c1c(C3=O)cccc1O USZYSDMBJDPRIF-SVEJIMAYSA-N 74353;74619;77980 InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1 C18638 CPD-12960 cpd19902 MNXM15489 Aclacinomycin Y Aclacinomycin Y C42H52NO15 809 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@H]([C@H](C1)[NH+](C)C)O[C@H]1C[C@H](O)[C@@H]([C@@H](O1)C)O[C@H]1C=CC(=O)[C@@H](O1)C)O)C(=O)c1c(C3=O)cccc1O ADCDIHNCUQOKFP-SVEJIMAYSA-N 74929;75093;77985 InChI=1S/C42H51NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-14,18-20,24,27-31,35,39-40,45-46,49,51H,8,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1 C18639 CPD-15529 cpd19903 MNXM11498 epsilon-Rhodomycin T epsilon-Rhodomycin T C30H36NO11 585 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COC(=O)[C@@H]1c2c([C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@H]([C@H](C1)[NH+](C)C)O)c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2 CVACSAHKWDLUII-DTNVTZSYSA-O 81877 InChI=1S/C30H35NO11/c1-6-30(39)11-16(42-17-10-14(31(3)4)24(33)12(2)41-17)19-20(23(30)29(38)40-5)28(37)21-22(27(19)36)26(35)18-13(25(21)34)8-7-9-15(18)32/h7-9,12,14,16-17,23-24,32-33,36-37,39H,6,10-11H2,1-5H3/p+1/t12-,14-,16-,17-,23-,24+,30+/m0/s1 C18640 cpd19904 MNXM9703 15-Demethoxy-epsilon-rhodomycin 15-Demethoxy-epsilon-rhodomycin C29H33NO11 571 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@@]1(O)C[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@H](C2)[NH+](C)C)O)c2c([C@H]1C(=O)[O-])c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2O SDXUZQDREOXYJX-FUXNZPHBSA-N 81878 InChI=1S/C29H33NO11/c1-5-29(39)10-15(41-16-9-13(30(3)4)23(32)11(2)40-16)18-19(22(29)28(37)38)27(36)20-21(26(18)35)25(34)17-12(24(20)33)7-6-8-14(17)31/h6-8,11,13,15-16,22-23,31-32,35-36,39H,5,9-10H2,1-4H3,(H,37,38)/t11-,13-,15-,16-,22-,23+,29+/m0/s1 C18641 cpd19905 MNXM16339 beta-Rhodomycin beta-Rhodomycin C28H34NO10 543 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[C@@]1(O)C[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@H](C2)[NH+](C)C)O)c2c([C@H]1O)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2O HINUXGZHCXYZMB-DJNFHWKQSA-O 81879 InChI=1S/C28H33NO10/c1-5-28(37)10-15(39-16-9-13(29(3)4)22(31)11(2)38-16)18-21(27(28)36)26(35)19-20(25(18)34)24(33)17-12(23(19)32)7-6-8-14(17)30/h6-8,11,13,15-16,22,27,30-31,34-37H,5,9-10H2,1-4H3/p+1/t11-,13-,15-,16-,22+,27+,28+/m0/s1 C18642 cpd19906 MNXM17438 dTDP-L-rhodosamine dTDP-L-rhodosamine C18H30N3O13P2 559 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@@H](C)[C@H]([C@H](C1)[NH+](C)C)O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O XPIWJCQKSXFPJI-WYVHVMBXSA-M 78301;79171 InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-16,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-1/t10-,11-,12-,13+,14+,15+,16+/m0/s1 C18643 CPD-15764 cpd19907 MNXM43176 Azinphos-ethyl Azinphos-ethyl C12H16N3O3PS2 345 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(SCn1nnc2c(c1=O)cccc2)OCC RQVGAIADHNPSME-UHFFFAOYSA-N 38587 InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3 C18644 cpd19908 MNXM45007 Butocarboxim Butocarboxim C7H14N2O2S 190 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CS[CH](/C(=N/OC(=O)NC)/C)C SFNPDDSJBGRXLW-UITAMQMPSA-N 38465 InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5- C18645 cpd19909 MNXM45017 Butoxycarboxim Butoxycarboxim C7H14N2O4S 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNC(=O)O/N=C(/[CH](S(=O)(=O)C)C)\C CTJBHIROCMPUKL-WEVVVXLNSA-N 38470 InChI=1S/C7H14N2O4S/c1-5(6(2)14(4,11)12)9-13-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5+ C18646 cpd19910 MNXM153064 Calcium arsenate Calcium arsenate As2Ca3O8 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-][As](=O)(O)[O-].[O-][As](=O)(O)[O-].[Ca].[Ca].[Ca] RMBBSOLAGVEUSI-UHFFFAOYSA-H 81880 InChI=1S/2AsH3O4.3Ca/c2*2-1(3,4)5;;;/h2*(H3,2,3,4,5);;;/q;;3*+2/p-6 C18647 cpd19911 MNXM157111 Lead arsenate Lead arsenate HAsO4Pb 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-][As](=O)(O)[O-].[Pb] UWRBYRMOUPAKLM-UHFFFAOYSA-L 81881 InChI=1S/AsH3O4.Pb/c2-1(3,4)5;/h(H3,2,3,4,5);/q;+2/p-2 C18648 cpd19912 MNXM17585 Ethiofencarb Ethiofencarb C11H15NO2S 225 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCSCc1ccccc1OC(=O)NC HEZNVIYQEUHLNI-UHFFFAOYSA-N HMDB31782 38483 InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13) C18649 cpd19913 MNXM54031 Furathiocarb Furathiocarb C18H26N2O5S 382 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C HAWJXYBZNNRMNO-UHFFFAOYSA-N 38504 InChI=1S/C18H26N2O5S/c1-6-7-11-23-16(21)19(4)26-20(5)17(22)24-14-10-8-9-13-12-18(2,3)25-15(13)14/h8-10H,6-7,11-12H2,1-5H3 C18650 cpd19914 MNXM724955 Methiocarb Methiocarb C11H15NO2S 225 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNC(=O)Oc1cc(C)c(c(c1)C)SC YFBPRJGDJKVWAH-UHFFFAOYSA-N 38508 InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) C18651 cpd19915 MNXM87025 Thiofanox Thiofanox C9H18N2O2S 218 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSC/C(=N\OC(=O)NC)/C(C)(C)C FZSVSABTBYGOQH-XFFZJAGNSA-N 38549 InChI=1S/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)/b11-7- C18652 cpd19916 MNXM37151 DNOC DNOC C7H5N2O5 198 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=N(=O)c1cc(C)c(c(c1)N(=O)=O)[O-] ZXVONLUNISGICL-UHFFFAOYSA-M 39349 InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3/p-1 C18653 cpd19917 MNXM46351 Chlorfenvinphos Chlorfenvinphos C12H14Cl3O4P 358 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC FSAVDKDHPDSCTO-XYOKQWHBSA-N 38598 InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8+ C18654 cpd19918 MNXM49028 Demeton-S-methyl Demeton-S-methyl C6H15O3PS2 230 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCSCCSP(=O)(OC)OC WEBQKRLKWNIYKK-UHFFFAOYSA-N 38624 InChI=1S/C6H15O3PS2/c1-4-11-5-6-12-10(7,8-2)9-3/h4-6H2,1-3H3 C18655 cpd19919 MNXM50556 Dicrotophos Dicrotophos C8H16NO5P 237 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COP(=O)(O/C(=C/C(=O)N(C)C)/C)OC VEENJGZXVHKXNB-VOTSOKGWSA-N 38658 InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+ C18656 cpd19920 MNXM87761 Triazophos Triazophos C12H16N3O3PS 313 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC AMFGTOFWMRQMEM-UHFFFAOYSA-N 38963 InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 C18657 cpd19921 MNXM53093 Famphur Famphur C10H16NO5PS2 325 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COP(=S)(Oc1ccc(cc1)S(=O)(=O)N(C)C)OC JISACBWYRJHSMG-UHFFFAOYSA-N 38677 InChI=1S/C10H16NO5PS2/c1-11(2)19(12,13)10-7-5-9(6-8-10)16-17(18,14-3)15-4/h5-8H,1-4H3 C18658 cpd19922 MNXM724658 Fenamiphos Fenamiphos C13H22NO3PS 303 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C ZCJPOPBZHLUFHF-UHFFFAOYSA-N HMDB31787 38680 InChI=1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15) C18659 cpd19923 MNXM56160 Heptenophos Heptenophos C9H12ClO4P 250 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COP(=O)(OC1=C(Cl)[CH]2[CH]1CC=C2)OC GBAWQJNHVWMTLU-UHFFFAOYSA-N HMDB31793 38693 InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3 C18660 cpd19924 MNXM61255 Mecarbam Mecarbam C10H20NO5PS2 329 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C KLGMSAOQDHLCOS-UHFFFAOYSA-N HMDB31800 38718 InChI=1S/C10H20NO5PS2/c1-5-14-10(13)11(4)9(12)8-19-17(18,15-6-2)16-7-3/h5-8H2,1-4H3 C18661 cpd19925 MNXM65551 Omethoate Omethoate C5H12NO4PS 213 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNC(=O)CSP(=O)(OC)OC PZXOQEXFMJCDPG-UHFFFAOYSA-N 38730 InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7) C18662 cpd19926 MNXM62426 Monocrotophos Monocrotophos C7H14NO5P 223 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNC(=O)/C=C(/OP(=O)(OC)OC)\C KRTSDMXIXPKRQR-AATRIKPKSA-N HMDB31805 38728 InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+ C18663 cpd19927 MNXM725103 Oxydemeton-methyl Oxydemeton-methyl C6H15O4PS2 246 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCS(=O)CCSP(=O)(OC)OC PMCVMORKVPSKHZ-UHFFFAOYSA-N 38735 InChI=1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3 C18664 cpd19928 MNXM87049 Thiometon Thiometon C6H15O2PS3 246 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCSCCSP(=S)(OC)OC OPASCBHCTNRLRM-UHFFFAOYSA-N 38962 InChI=1S/C6H15O2PS3/c1-4-11-5-6-12-9(10,7-2)8-3/h4-6H2,1-3H3 C18665 cpd19929 MNXM88686 Vamidothion Vamidothion C8H18NO4PS2 287 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNC(=O)[CH](SCCSP(=O)(OC)OC)C LESVOLZBIFDZGS-UHFFFAOYSA-N 38990 InChI=1S/C8H18NO4PS2/c1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h7H,5-6H2,1-4H3,(H,9,10) C18666 cpd19930 MNXM724953 Methamidophos Methamidophos C2H8NO2PS 141 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COP(=O)(SC)N NNKVPIKMPCQWCG-UHFFFAOYSA-N HMDB31803 38721 InChI=1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4) C18667 cpd19931 MNXM53771 Formetanate Formetanate C11H16N3O2 221 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CNC(=O)Oc1cccc(c1)/[NH+]=C/N(C)C RMFNNCGOSPBBAD-MDWZMJQESA-O 38491 InChI=1S/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15)/p+1/b13-8+ C18668 cpd19932 MNXM78214 Propetamphos Propetamphos C10H20NO4PS 281 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCNP(=S)(O/C(=C/C(=O)OC(C)C)/C)OC BZNDWPRGXNILMS-VQHVLOKHSA-N 38864 InChI=1S/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)/b9-7+ C18669 cpd19933 MNXM157812 Mercuric oxide Mercuric oxide HgO 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O.[Hg+2] QYZBCWXZSYTIOY-UHFFFAOYSA-N 81882 InChI=1S/Hg.O/q+2;-2 C18670 cpd19934 MNXM51062 Dinoterb Dinoterb C10H11N2O5 240 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=N(=O)c1cc(N(=O)=O)c(c(c1)C(C)(C)C)[O-] IIPZYDQGBIWLBU-UHFFFAOYSA-M 81883 InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3/p-1 C18671 cpd19935 MNXM19345 Methylmercury Methylmercury CH3Hg 216 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[Hg] DBUXSCUEGJMZAE-UHFFFAOYSA-N 49747;30784;49745 InChI=1S/CH3.Hg/h1H3;/q;+1 C18672 cpd19936 MNXM82349 Sodium cyanide Sodium cyanide CNNa 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C#N.[Na+] MNWBNISUBARLIT-UHFFFAOYSA-N 33192 InChI=1S/CN.Na/c1-2;/q-1;+1 C18673 CPD0-1610 cpd19937 MNXM89384 Zinc phosphide Zinc phosphide P2Zn3 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 81884 C18674 cpd19938 MNXM35062 Fluoroacetamide Fluoroacetamide C2H4FNO 77 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NC(=O)CF FVTWJXMFYOXOKK-UHFFFAOYSA-N 53124 InChI=1S/C2H4FNO/c3-1-2(4)5/h1H2,(H2,4,5) C18675 cpd19939 MNXM36379 alpha-Chlorohydrin alpha-Chlorohydrin C3H7ClO2 110 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH](CCl)O SSZWWUDQMAHNAQ-UHFFFAOYSA-N HMDB31334 18721 InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2 C18676 CPD0-1953 cpd19940 MNXM46344 Chlorethoxyfos Chlorethoxyfos C6H11Cl4O3PS 334 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(O[CH](C(Cl)(Cl)Cl)Cl)OCC XFDJMIHUAHSGKG-UHFFFAOYSA-N 38590 InChI=1S/C6H11Cl4O3PS/c1-3-11-14(15,12-4-2)13-5(7)6(8,9)10/h5H,3-4H2,1-2H3 C18677 cpd19941 MNXM5330 UWM6 UWM6 C19H18O6 342 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C[C@](C)(O)C[C@@]2([CH]1c1cc3cccc(c3c(c1C(=O)C2)O)O)O NNTVQEYUUGBASA-MSYFUGIWSA-N 81885 InChI=1S/C19H18O6/c1-18(24)6-13(22)16-10-5-9-3-2-4-11(20)14(9)17(23)15(10)12(21)7-19(16,25)8-18/h2-5,16,20,23-25H,6-8H2,1H3/t16?,18-,19-/m0/s1 C18678 CPD-12949 cpd19942 MNXM6392 2,3-Dehydro-UWM6 2,3-Dehydro-UWM6 C19H16O5 324 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CC(=O)[CH]2[C@](C1)(O)CC(=O)c1c2cc2cccc(c2c1O)O DAZPSZLIQWNPOM-WHCXFUJUSA-N 81886 InChI=1S/C19H16O5/c1-9-5-13(21)17-11-6-10-3-2-4-12(20)15(10)18(23)16(11)14(22)8-19(17,24)7-9/h2-6,17,20,23-24H,7-8H2,1H3/t17?,19-/m1/s1 C18679 cpd19943 MNXM7455 Jadomycin A Jadomycin A C24H21NO6 419 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@@H]([C@H]1C(=O)O[C@@H]2N1C1=C(c3c2cc(C)cc3O)C(=O)c2c(C1=O)c(O)ccc2)C AVMSKCRHMKXYOO-JNVIWZAMSA-N 81887 InChI=1S/C24H21NO6/c1-4-11(3)19-24(30)31-23-13-8-10(2)9-15(27)16(13)18-20(25(19)23)22(29)17-12(21(18)28)6-5-7-14(17)26/h5-9,11,19,23,26-27H,4H2,1-3H3/t11-,19-,23-/m0/s1 C18680 CPD-12938 cpd19944 MNXM16430 C1'-C9-Glycosylated UWM6 C1'-C9-Glycosylated UWM6 C25H28O9 472 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1C[C@@H](O[C@@H]([C@H]1O)C)c1ccc2c(c1O)c(O)c1c(c2)[CH]2C(=O)C[C@](C[C@]2(CC1=O)O)(C)O BITLBWAPSKBLOM-UWPRAYNDSA-N 81888 InChI=1S/C25H28O9/c1-10-21(29)14(26)6-17(34-10)12-4-3-11-5-13-19(23(31)18(11)22(12)30)15(27)8-25(33)9-24(2,32)7-16(28)20(13)25/h3-5,10,14,17,20-21,26,29-33H,6-9H2,1-2H3/t10-,14-,17-,20?,21-,24+,25+/m1/s1 C18681 cpd19945 MNXM9668 11-Deoxylandomycinone 11-Deoxylandomycinone C19H14O5 322 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc(O)c2c(c1)C[C@H](C1=C2C(=O)c2c(C1=O)c(O)ccc2)O GXZRNSVPVOEPLF-CYBMUJFWSA-N 81889 InChI=1S/C19H14O5/c1-8-5-9-7-13(22)16-17(14(9)12(21)6-8)18(23)10-3-2-4-11(20)15(10)19(16)24/h2-6,13,20-22H,7H2,1H3/t13-/m1/s1 C18682 cpd19946 MNXM12083 Landomycin H Landomycin H C25H24O8 452 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc(O)c2c(c1)C[C@H](C1=C2C(=O)c2c(C1=O)c(ccc2)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O)O KQMFSFYTGVMRPL-PJLSVRSMSA-N 81890 InChI=1S/C25H24O8/c1-10-6-12-8-15(27)21-22(19(12)14(26)7-10)24(30)13-4-3-5-17(20(13)25(21)31)33-18-9-16(28)23(29)11(2)32-18/h3-7,11,15-16,18,23,26-29H,8-9H2,1-2H3/t11-,15-,16-,18+,23-/m1/s1 C18683 cpd19947 MNXM106038 Landomycin D Landomycin D C31H34O12 598 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc(O)c2c(c1)C[C@H](C1=C2C(=O)c2c(C1=O)c(ccc2O)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O)O OUHUAIDDBQQIFA-MXODATPMSA-N 70060 InChI=1S/C31H34O12/c1-11-6-14-8-17(34)25-27(23(14)16(33)7-11)30(39)24-15(32)4-5-20(26(24)29(25)38)42-21-10-19(36)31(13(3)41-21)43-22-9-18(35)28(37)12(2)40-22/h4-7,12-13,17-19,21-22,28,31-37H,8-10H2,1-3H3/t12-,13-,17-,18-,19-,21+,22+,28-,31-/m1/s1 C18684 cpd19948 MNXM12082 Landomycin E Landomycin E C37H44O14 712 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc(O)c2c(c1)C[C@H](C1=C2C(=O)c2c(C1=O)c(ccc2O)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@@H](C1)O[C@H]1CC[C@@H]([C@@H](O1)C)O)O)O RYRHTBKDZLGPGI-VATHHNCSSA-N 81891 InChI=1S/C37H44O14/c1-14-9-18-11-22(41)31-33(29(18)21(40)10-14)36(45)30-20(39)5-7-24(32(30)35(31)44)49-27-12-23(42)37(17(4)48-27)51-28-13-25(34(43)16(3)47-28)50-26-8-6-19(38)15(2)46-26/h5,7,9-10,15-17,19,22-23,25-28,34,37-43H,6,8,11-13H2,1-4H3/t15-,16+,17+,19-,22+,23+,25+,26-,27-,28-,34+,37+/m0/s1 C18685 cpd19949 MNXM46382 Chlormephos Chlormephos C5H12ClO2PS2 234 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(SCCl)OCC QGTYWWGEWOBMAK-UHFFFAOYSA-N 38603 InChI=1S/C5H12ClO2PS2/c1-3-7-9(10,8-4-2)11-5-6/h3-5H2,1-2H3 C18686 cpd19950 MNXM724646 Ethoprophos Ethoprophos C8H19O2PS2 242 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCSP(=O)(SCCC)OCC VJYFKVYYMZPMAB-UHFFFAOYSA-N 38665 InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3 C18687 cpd19951 MNXM61995 Mevinphos Mevinphos C7H13O6P 224 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)/C=C(/OP(=O)(OC)OC)\C GEPDYQSQVLXLEU-AATRIKPKSA-N 38725 InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3/b6-5+ C18688 cpd19952 MNXM75078 Phosphamidon Phosphamidon C10H19ClNO5P 299 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCN(C(=O)/C(=C(/OP(=O)(OC)OC)\C)/Cl)CC RGCLLPNLLBQHPF-HJWRWDBZSA-N 38832 InChI=1S/C10H19ClNO5P/c1-6-12(7-2)10(13)9(11)8(3)17-18(14,15-4)16-5/h6-7H2,1-5H3/b9-8- C18689 cpd19953 MNXM75060 Phorate Phorate C7H17O2PS3 260 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCSCSP(=S)(OCC)OCC BULVZWIRKLYCBC-UHFFFAOYSA-N HMDB62577 38764 InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3 C18690 cpd19954 MNXM83074 Sulfotep Sulfotep C8H20O5P2S2 322 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(OP(=S)(COC)OCC)OCC XIUROWKZWPIAIB-UHFFFAOYSA-N 38945 InChI=1S/C8H20O5P2S2/c1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4/h5-8H2,1-4H3 C18691 cpd19955 MNXM83417 Tebupirimfos Tebupirimfos C13H23N2O3PS 318 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(Oc1cnc(nc1)C(C)(C)C)OC(C)C AWYOMXWDGWUJHS-UHFFFAOYSA-N 38951 InChI=1S/C13H23N2O3PS/c1-7-16-19(20,17-10(2)3)18-11-8-14-12(15-9-11)13(4,5)6/h8-10H,7H2,1-6H3 C18692 cpd19956 MNXM83627 Terbufos Terbufos C9H21O2PS3 288 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(SCSC(C)(C)C)OCC XLNZEKHULJKQBA-UHFFFAOYSA-N 38960 InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3 C18693 CPD-12806 cpd19957 MNXM44715 Brodifacoum Brodifacoum C31H22BrO3 523 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Brc1ccc(cc1)c1ccc(cc1)[CH]1Cc2ccccc2[CH](C1)c1c(=O)oc2c(c1[O-])cccc2 VEUZZDOCACZPRY-UHFFFAOYSA-M 81892 InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2/p-1 C18694 cpd19958 MNXM50633 Difethialone Difethialone C31H23BrO2S 539 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Brc1ccc(cc1)c1ccc(cc1)[CH]1Cc2ccccc2[CH](C1)c1c(=O)sc2c(c1O)cccc2 JHELOZJAKXYVBE-UHFFFAOYSA-M 81893 InChI=1S/C31H23BrO2S/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2/p-1 C18695 cpd19959 MNXM53474 Flocoumafen Flocoumafen C33H24F3O4 542 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=c1oc2ccccc2c(c1[CH]1C[CH](Cc2c1cccc2)c1ccc(cc1)OCc1ccc(cc1)C(F)(F)F)[O-] KKBGNYHHEIAGOH-UHFFFAOYSA-M 81894 InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2/p-1 C18696 cpd19960 MNXM44731 Bromethalin Bromethalin C14H7Br3F3N3O4 578 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Brc1cc(Br)c(c(c1)Br)N(c1c(cc(cc1C(F)(F)F)N(=O)=O)N(=O)=O)C USMZPYXTVKAYST-UHFFFAOYSA-N 81895 InChI=1S/C14H7Br3F3N3O4/c1-21(13-9(16)2-6(15)3-10(13)17)12-8(14(18,19)20)4-7(22(24)25)5-11(12)23(26)27/h2-5H,1H3 C18697 cpd19961 MNXM51140 Diphenadione Diphenadione C23H15O3 339 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C([C-]1C(=O)c2c(C1=O)cccc2)[CH](c1ccccc1)c1ccccc1 HGSSPEMUCYCALV-UHFFFAOYSA-N 81896 InChI=1S/C23H15O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19H/q-1 C18698 cpd19962 MNXM9362 (-)-Jasmonoyl-L-isoleucine (-)-Jasmonoyl-L-isoleucine C18H28NO4 323 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)N[C@@H]([C@H](CC)C)C(=O)[O-] IBZYPBGPOGJMBF-QRHMYKSGSA-M 81897 InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/p-1/b7-6-/t12-,13+,14+,17-/m0/s1 C18699 CPD-11232 cpd19963 MNXM41752 Ametryn Ametryn C9H17N5S 227 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCNc1nc(NC(C)C)nc(n1)SC RQVYBGPQFYCBGX-UHFFFAOYSA-N 22472 InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) C18700 CPD-9343 cpd19964 MNXM43099 Azaconazole Azaconazole C12H11Cl2N3O2 299 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1 AKNQMEBLVAMSNZ-UHFFFAOYSA-N 81898 InChI=1S/C12H11Cl2N3O2/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2 C18701 cpd19965 MNXM43121 Azamethiphos Azamethiphos C9H10ClN2O5PS 324 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COP(=O)(SCn1c(=O)oc2c1ncc(c2)Cl)OC VNKBTWQZTQIWDV-UHFFFAOYSA-N 38578 InChI=1S/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3 C18702 cpd19966 MNXM43463 Bensulide Bensulide C14H24NO4PS3 397 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C RRNIZKPFKNDSRS-UHFFFAOYSA-N 81899 InChI=1S/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10-15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3 C18703 cpd19967 MNXM44800 Bromuconazole Bromuconazole C13H12BrCl2N3O 376 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Br[CH]1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl HJJVPARKXDDIQD-UHFFFAOYSA-N 81900 InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2 C18704 cpd19968 MNXM45023 Butroxydim Butroxydim C24H32NO4 399 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCON/C(=C\1/C(=O)C[CH](CC1=O)c1c(C)cc(c(c1C)C(=O)CCC)C)/CC ZOGDSYNXUXQGHF-XIEYBQDHSA-N 81901 InChI=1S/C24H33NO4/c1-7-10-19(26)23-15(5)11-14(4)22(16(23)6)17-12-20(27)24(21(28)13-17)18(8-2)25-29-9-3/h11,17,27H,7-10,12-13H2,1-6H3/b25-18+ C18705 cpd19969 MNXM723657 Butylamine Butylamine C4H12N 73 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[CH]([NH3+])C HQABUPZFAYXKJW-UHFFFAOYSA-O HMDB31321;HMDB32179 43799;74526 InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3/p+1 C18706 BUTYLAMINE;CPD-3627 cpd19970 MNXM499368 Chloralose Chloralose C8H11Cl3O6 308 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]([C@H]1O[CH]2[C@@H]([C@H]1O)O[C@H](O2)C(Cl)(Cl)Cl)O OJYGBLRPYBAHRT-OPKHMCHVSA-N 81902 InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2?,3-,4+,5+,6?,7+/m0/s1 C18707 cpd19971 MNXM129631 Chlorphonium chloride Chlorphonium chloride C19H32Cl3P 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCC[P+](Cc1ccc(cc1Cl)Cl)(CCCC)CCCC.Cl IVHVNMLJNASKHW-UHFFFAOYSA-M 81903 InChI=1S/C19H32Cl2P.ClH/c1-4-7-12-22(13-8-5-2,14-9-6-3)16-17-10-11-18(20)15-19(17)21;/h10-11,15H,4-9,12-14,16H2,1-3H3;1H/q+1;/p-1 C18708 cpd19972 MNXM17166 Decaketide tricyclic intermediate Decaketide tricyclic intermediate C20H15O8 384 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=O)CC(=O)c1c(CC(=O)[O-])cc2c(c1O)c(O)c1c(c2)cc(cc1O)O HSQXIUDISYBBAW-UHFFFAOYSA-M 81904 InChI=1S/C20H16O8/c1-8(21)2-13(23)17-11(6-15(25)26)4-9-3-10-5-12(22)7-14(24)16(10)19(27)18(9)20(17)28/h3-5,7,22,24,27-28H,2,6H2,1H3,(H,25,26)/p-1 C18709 cpd19973 MNXM10129 3A-Deolivosylpremithramycin B 3A-Deolivosylpremithramycin B C47H61O21 962 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CO[C@@H]1C(=C(C(=O)C)C(=O)[C@@]2([C@H]1Cc1cc3cc(O[C@H]4C[C@@H](O)[C@@H]([C@H](O4)C)O)c(c(c3c(c1C2=O)O)O)C)O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@@H]3O[C@H](C)[C@H]([C@@](C3)(C)O)O)[C@H]([C@H](O2)C)O)[C@@H]([C@H](O1)C)O)[O-] UAMBJRMXUKZHCK-PRUFDSPOSA-M 81905 InChI=1S/C47H62O21/c1-16-26(65-29-12-25(49)37(51)18(3)61-29)11-23-9-22-10-24-42(60-8)41(55)33(17(2)48)44(57)47(24,45(58)35(22)40(54)34(23)36(16)50)68-31-14-28(39(53)20(5)63-31)66-30-13-27(38(52)19(4)62-30)67-32-15-46(7,59)43(56)21(6)64-32/h9,11,18-21,24-25,27-32,37-39,42-43,49-56,59H,10,12-15H2,1-8H3/p-1/t18-,19-,20-,21-,24+,25-,27-,28-,29+,30+,31+,32+,37-,38+,39-,42+,43-,46+,47-/m1/s1 C18710 CPD-14351 cpd19974 MNXM12270 Mithramycin DK Mithramycin DK C52H74O24 1082 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]([C@@H]1Cc2cc3cc(O[C@@H]4O[C@H](C)[C@H]([C@@H](C4)O[C@H]4C[C@@H](O)[C@@H]([C@H](O4)C)O)O)c(c(c3c(c2C(=O)[C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H](C1)O[C@@H]1O[C@H](C)[C@@H]([C@@H](C1)O[C@@H]1O[C@H](C)[C@H]([C@@](C1)(C)O)O)O)O)O)O)C)C(=O)[C@H](C(=O)C)O GXBYLUZTDNFHPE-HBTOKZPTSA-N 81906 InChI=1S/C52H74O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,20-24,27-28,30-37,41-45,49-51,54-61,64-65H,11,13-17H2,1-9H3/t20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,49+,50+,51-,52+/m1/s1 C18711 CPD-14355 cpd19975 MNXM154927 Copper hydroxide Copper hydroxide H2CuO2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O.O.[Cu+2] JJLJMEJHUUYSSY-UHFFFAOYSA-L 81907 InChI=1S/Cu.2H2O/h;2*1H2/q+2;;/p-2 C18712 cpd19976 MNXM154934 Copper sulfate Copper sulfate CuO4S 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)[O-].[Cu] ARUVKPQLZAKDPS-UHFFFAOYSA-L 23414 InChI=1S/Cu.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2 C18713 CUSO4 cpd19977 MNXM154962 Cuprous oxide Cuprous oxide Cu2O 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O.[Cu].[Cu] KRFJLUBVMFXRPN-UHFFFAOYSA-N 81908;47292 InChI=1S/2Cu.O/q2*+1;-2 C18714 cpd19978 MNXM30501 alpha-Cypermethrin alpha-Cypermethrin C22H19Cl2NO3 415 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#C[C@@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@H]1[C@H](C1(C)C)C=C(Cl)Cl KAATUXNTWXVJKI-WSTZPKSXSA-N 39335 InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m1/s1 C18715 cpd19979 MNXM50545 Diclofop Diclofop C15H11Cl2O4 326 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C OOLBCHYXZDXLDS-UHFFFAOYSA-M 81909 InChI=1S/C15H12Cl2O4/c1-9(15(18)19)20-11-3-5-12(6-4-11)21-14-7-2-10(16)8-13(14)17/h2-9H,1H3,(H,18,19)/p-1 C18716 cpd19980 MNXM50628 Difenzoquat Difenzoquat C17H17N2 249 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[n+]1c(cc(n1C)c1ccccc1)c1ccccc1 LBGPXIPGGRQBJW-UHFFFAOYSA-N 81910 InChI=1S/C17H17N2/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15/h3-13H,1-2H3/q+1 C18717 cpd19981 MNXM724600 Dimethachlor Dimethachlor C13H18ClNO2 255 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COCCN(c1c(C)cccc1C)C(=O)CCl SCCDDNKJYDZXMM-UHFFFAOYSA-N 81911 InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 C18718 cpd19982 MNXM724602 Dimethipin Dimethipin C6H10O4S2 210 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=C(C)S(=O)(=O)CCS1(=O)=O PHVNLLCAQHGNKU-UHFFFAOYSA-N 81912 InChI=1S/C6H10O4S2/c1-5-6(2)12(9,10)4-3-11(5,7)8/h3-4H2,1-2H3 C18719 cpd19983 MNXM51025 Diniconazole Diniconazole C15H17Cl2N3O 325 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(c(c1)Cl)/C=C(\[CH](C(C)(C)C)O)/n1cncn1 FBOUIAKEJMZPQG-AWNIVKPZSA-N 83909 InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+ C18720 cpd19984 MNXM51049 Dinobuton Dinobuton C14H18N2O7 326 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH](c1cc(cc(c1OC(=O)OC(C)C)N(=O)=O)N(=O)=O)C HDWLUGYOLUHEMN-UHFFFAOYSA-N 81914 InChI=1S/C14H18N2O7/c1-5-9(4)11-6-10(15(18)19)7-12(16(20)21)13(11)23-14(17)22-8(2)3/h6-9H,5H2,1-4H3 C18721 cpd19985 MNXM51141 Diphenamid Diphenamid C16H17NO 239 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN(C(=O)[CH](c1ccccc1)c1ccccc1)C QAHFOPIILNICLA-UHFFFAOYSA-N 81915 InChI=1S/C16H17NO/c1-17(2)16(18)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,1-2H3 C18722 cpd19986 MNXM51482 Dodine Dodine C15H33N3O2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C.CCCCCCCCCCCCNC(=[NH2+])N YIKWKLYQRFRGPM-UHFFFAOYSA-N 74889 InChI=1S/C13H29N3.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;1-2(3)4/h2-12H2,1H3,(H4,14,15,16);1H3,(H,3,4) C18723 cpd19987 MNXM52069 Endothal-disodium Endothal-disodium C8H8Na2O5 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]1[CH]2CC[CH]([CH]1C(=O)[O-])O2.[Na].[Na] XRHVZWWRFMCBAZ-UHFFFAOYSA-L 81916 InChI=1S/C8H10O5.2Na/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;;/h3-6H,1-2H2,(H,9,10)(H,11,12);;/q;2*+1/p-2 C18724 cpd19988 MNXM52713 Ethion Ethion C9H22O4P2S4 384 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(OCC)SCSP(=S)(OCC)OCC RIZMRRKBZQXFOY-UHFFFAOYSA-N 38663 InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3 C18725 cpd19989 MNXM53244 Fenpropidin Fenpropidin C19H32N 273 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[CH](C[NH+]1CCCCC1)Cc1ccc(cc1)C(C)(C)C MGNFYQILYYYUBS-UHFFFAOYSA-O 81917;83291 InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3/p+1 C18726 cpd19990 MNXM724659 Fenazaquin Fenazaquin C20H22N2O 306 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C DMYHGDXADUDKCQ-UHFFFAOYSA-N 38593 InChI=1S/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3 C18727 cpd19991 MNXM53259 Fentin acetate Fentin acetate C20H18O2Sn 410 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 WDQNIWFZKXZFAY-UHFFFAOYSA-M HMDB31789 81918 InChI=1S/3C6H5.C2H4O2.Sn/c3*1-2-4-6-5-3-1;1-2(3)4;/h3*1-5H;1H3,(H,3,4);/q;;;;+1/p-1 C18728 cpd19992 MNXM88114 Fentin hydroxide Fentin hydroxide C18H16OSn 368 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 BFWMWWXRWVJXSE-UHFFFAOYSA-M HMDB31790 30473 InChI=1S/3C6H5.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H2;/q;;;;+1/p-1 C18729 cpd19993 MNXM53507 Fluchloralin Fluchloralin C12H13ClF3N3O4 355 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CCCl MNFMIVVPXOGUMX-UHFFFAOYSA-N 81919 InChI=1S/C12H13ClF3N3O4/c1-2-4-17(5-3-13)11-9(18(20)21)6-8(12(14,15)16)7-10(11)19(22)23/h6-7H,2-5H2,1H3 C18730 cpd19994 MNXM53528 Flufenacet Flufenacet C14H13F4N3O2S 363 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C IANUJLZYFUDJIH-UHFFFAOYSA-N 81920 InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 C18731 cpd19995 MNXM53631 Fluoroglycofen Fluoroglycofen C16H8ClF3NO7 419 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)COC(=O)c1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F DHAHEVIQIYRFRG-UHFFFAOYSA-M 81921 InChI=1S/C16H9ClF3NO7/c17-11-5-8(16(18,19)20)1-4-13(11)28-9-2-3-12(21(25)26)10(6-9)15(24)27-7-14(22)23/h1-6H,7H2,(H,22,23)/p-1 C18732 cpd19996 MNXM53692 Flusilazole Flusilazole C16H15F2N3Si 315 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C FQKUGOMFVDPBIZ-UHFFFAOYSA-N HMDB39815 81922 InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 C18733 cpd19997 MNXM53712 Flutriafol Flutriafol C16H13F2N3O 301 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O JWUCHKBSVLQQCO-UHFFFAOYSA-N 81923;83707 InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2 C18734 cpd19998 MNXM53719 Fluxofenim Fluxofenim C12H11ClF3NO3 309 ModelSEED 0 1 0 null 0 10000000 10000000 null null null FC(/C(=N/OCC1OCCO1)/c1ccc(cc1)Cl)(F)F UKSLKNUCVPZQCQ-UHFFFAOYSA-N 81924 InChI=1S/C12H11ClF3NO3/c13-9-3-1-8(2-4-9)11(12(14,15)16)17-20-7-10-18-5-6-19-10/h1-4,10H,5-7H2 C18735 cpd19999 MNXM53745 Fomesafen Fomesafen C15H9ClF3N2O6S 438 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[N-]S(=O)(=O)C)N(=O)=O)C(F)(F)F BGZZWXTVIYUUEY-UHFFFAOYSA-M 81925 InChI=1S/C15H10ClF3N2O6S/c1-28(25,26)20-14(22)10-7-9(3-4-12(10)21(23)24)27-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3,(H,20,22)/p-1 C18736 cpd20000 MNXM724690 Fuberidazole Fuberidazole C11H8N2O 184 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1coc(c1)c1nc2c([nH]1)cccc2 UYJUZNLFJAWNEZ-UHFFFAOYSA-N 81926 InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13) C18737 cpd20001 MNXM52089 Enilconazole Enilconazole C14H14Cl2N2O 296 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CCO[CH](c1ccc(cc1Cl)Cl)Cn1cncc1 PZBPKYOVPCNPJY-UHFFFAOYSA-N HMDB31794 81927;83829 InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 C18739 cpd20002 MNXM57669 Ioxynil octanoate Ioxynil octanoate C15H17I2NO2 497 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC(=O)Oc1c(I)cc(cc1I)C#N QBEXFUOWUYCXNI-UHFFFAOYSA-N 81928 InChI=1S/C15H17I2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3 C18740 cpd20003 MNXM61236 MCPA-thioethyl MCPA-thioethyl C11H13ClO2S 244 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCSC(=O)COc1ccc(cc1C)Cl AZFKQCNGMSSWDS-UHFFFAOYSA-N 81929 InChI=1S/C11H13ClO2S/c1-3-15-11(13)7-14-10-5-4-9(12)6-8(10)2/h4-6H,3,7H2,1-2H3 C18741 cpd20004 MNXM61271 Mecoprop Mecoprop C10H10ClO3 214 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](Oc1ccc(cc1C)Cl)C WNTGYJSOUMFZEP-UHFFFAOYSA-M 75704;75711 InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/p-1 C18742 cpd20005 MNXM61299 Mefluidide Mefluidide C11H12F3N2O3S 309 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=O)Nc1cc([N-]S(=O)(=O)C(F)(F)F)c(cc1C)C RXHRQEINDBBYKD-UHFFFAOYSA-N 81930 InChI=1S/C11H12F3N2O3S/c1-6-4-7(2)10(5-9(6)15-8(3)17)16-20(18,19)11(12,13)14/h4-5H,1-3H3,(H,15,17)/q-1 C18743 cpd20006 MNXM724946 Metaldehyde Metaldehyde C8H16O4 176 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH]1O[CH](C)O[CH](O[CH](O1)C)C GKKDCARASOJPNG-UHFFFAOYSA-N 81931 InChI=1S/C8H16O4/c1-5-9-6(2)11-8(4)12-7(3)10-5/h5-8H,1-4H3 C18744 cpd20007 MNXM61588 Methacrifos Methacrifos C7H13O5PS 240 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)/C(=C/OP(=S)(OC)OC)/C NTAHCMPOMKHKEU-AATRIKPKSA-N 81932 InChI=1S/C7H13O5PS/c1-6(7(8)9-2)5-12-13(14,10-3)11-4/h5H,1-4H3/b6-5+ C18745 cpd20008 MNXM61634 Methasulfocarb Methasulfocarb C9H11NO4S2 261 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNC(=O)Sc1ccc(cc1)OS(=O)(=O)C IXJOSTZEBSTPAG-UHFFFAOYSA-N 81933 InChI=1S/C9H11NO4S2/c1-10-9(11)15-8-5-3-7(4-6-8)14-16(2,12)13/h3-6H,1-2H3,(H,10,11) C18746 cpd20009 MNXM61968 Metolcarb Metolcarb C9H11NO2 165 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNC(=O)Oc1cccc(c1)C VOEYXMAFNDNNED-UHFFFAOYSA-N 38537 InChI=1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11) C18747 cpd20010 MNXM158642 Nabam Nabam C4H6N2Na2S4 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [S-]C(=S)NCCNC(=S)[S-].[Na].[Na] UQJQVUOTMVCFHX-UHFFFAOYSA-L HMDB31224 81934 InChI=1S/C4H8N2S4.2Na/c7-3(8)5-1-2-6-4(9)10;;/h1-2H2,(H2,5,7,8)(H2,6,9,10);;/q;2*+1/p-2 C18748 cpd20011 MNXM64128 Naled Naled C4H7Br2Cl2O4P 380 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COP(=O)(O[CH](C(Br)(Cl)Cl)Br)OC BUYMVQAILCEWRR-UHFFFAOYSA-N HMDB31806 38729 InChI=1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3 C18749 cpd20012 MNXM480660 2-Napthyloxyacetic acid 2-Napthyloxyacetic acid C12H9O3 202 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)COc1ccc2c(c1)cccc2 RZCJYMOBWVJQGV-UHFFFAOYSA-M HMDB32706 50397 InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14)/p-1 C18750 cpd20013 MNXM64694 Nitrapyrin Nitrapyrin C6H3Cl4N 229 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cccc(n1)C(Cl)(Cl)Cl DCUJJWWUNKIJPH-UHFFFAOYSA-N 81935 InChI=1S/C6H3Cl4N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H C18751 NITRAPYRIN cpd20014 MNXM725086 Octhilinone Octhilinone C11H19NOS 213 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCn1sccc1=O JPMIIZHYYWMHDT-UHFFFAOYSA-N 81936 InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 C18752 cpd20015 MNXM65945 Oxadixyl Oxadixyl C14H18N2O4 278 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O UWVQIROCRJWDKL-UHFFFAOYSA-N 81937 InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3 C18753 cpd20016 MNXM45463 Captafol Captafol C10H9Cl4NO2S 347 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC(C(SN1C(=O)[CH]2[CH](C1=O)CC=CC2)(Cl)Cl)Cl JHRWWRDRBPCWTF-UHFFFAOYSA-N HMDB31669 81938 InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2 C18754 cpd20017 MNXM73005 Pebulate Pebulate C10H21NOS 203 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCN(C(=O)SCCC)CC SGEJQUSYQTVSIU-UHFFFAOYSA-N 81939 InChI=1S/C10H21NOS/c1-4-7-8-11(6-3)10(12)13-9-5-2/h4-9H2,1-3H3 C18755 cpd20018 MNXM725323 Phosmet Phosmet C11H12NO4PS2 317 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC LMNZTLDVJIUSHT-UHFFFAOYSA-N 38786 InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3 C18756 cpd20019 MNXM75218 Phoxim Phoxim C12H15N2O3PS 298 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(O/N=C(/c1ccccc1)\C#N)OCC ATROHALUCMTWTB-OWBHPGMISA-N 38812 InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12- C18757 cpd20020 MNXM76944 Piperophos Piperophos C14H28NO3PS2 353 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCOP(=S)(SCC(=O)N1CCCC[CH]1C)OCCC UNLYSVIDNRIVFJ-UHFFFAOYSA-N 81940 InChI=1S/C14H28NO3PS2/c1-4-10-17-19(20,18-11-5-2)21-12-14(16)15-9-7-6-8-13(15)3/h13H,4-12H2,1-3H3 C18758 cpd20021 MNXM63819 Propachlor Propachlor C11H14ClNO 211 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCC(=O)N(c1ccccc1)C(C)C MFOUDYKPLGXPGO-UHFFFAOYSA-N 19503 InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 C18759 CPD-9378 cpd20022 MNXM725346 Prosulfocarb Prosulfocarb C14H21NOS 251 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCN(C(=O)SCc1ccccc1)CCC NQLVQOSNDJXLKG-UHFFFAOYSA-N 81941 InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 C18760 cpd20023 MNXM79842 Pyrazophos Pyrazophos C14H20N3O5PS 373 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC JOOMJVFZQRQWKR-UHFFFAOYSA-N 81942 InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3 C18761 cpd20024 MNXM79862 Pyridafenthion Pyridafenthion C14H17N2O4PS 340 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(Oc1ccc(=O)n(n1)c1ccccc1)OCC CXJSOEPQXUCJSA-UHFFFAOYSA-N 38881 InChI=1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3 C18762 cpd20025 MNXM80519 Quizalofop Quizalofop C17H12ClN2O4 344 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C ABOOPXYCKNFDNJ-UHFFFAOYSA-M 81943 InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22)/p-1 C18763 cpd20026 MNXM725372 Quizalofop-P-tefuryl Quizalofop-P-tefuryl C22H21ClN2O5 428 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)O[CH](C(=O)OC[CH]1CCCO1)C BBKDWPHJZANJGB-UHFFFAOYSA-N 81944 InChI=1S/C22H21ClN2O5/c1-14(22(26)28-13-18-3-2-10-27-18)29-16-5-7-17(8-6-16)30-21-12-24-20-11-15(23)4-9-19(20)25-21/h4-9,11-12,14,18H,2-3,10,13H2,1H3 C18764 cpd20027 MNXM161118 Sodium chlorate Sodium chlorate ClNaO3 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-][Cl](=O)=O.[Na] YZHUMGUJCQRKBT-UHFFFAOYSA-M 65242 InChI=1S/ClHO3.Na/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1 C18765 cpd20028 MNXM83033 Sulfluramid Sulfluramid C10H5F17NO2S 526 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC[N-]S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F GZYUVBCGSYCWQB-UHFFFAOYSA-N 81945 InChI=1S/C10H5F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h2H2,1H3/q-1 C18766 cpd20029 MNXM34393 2,3,6-TBA 2,3,6-TBA C7H2Cl3O2 224 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Clc1ccc(c(c1Cl)C(=O)[O-])Cl XZIDTOHMJBOSOX-UHFFFAOYSA-M 81946 InChI=1S/C7H3Cl3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)/p-1 C18767 cpd20030 MNXM83628 Terbumeton Terbumeton C10H19N5O 225 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCNc1nc(OC)nc(n1)NC(C)(C)C BCQMBFHBDZVHKU-UHFFFAOYSA-N 81947 InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) C18768 cpd20031 MNXM87520 Tralkoxydim Tralkoxydim C20H26NO3 329 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCON/C(=C/1\C(=O)C[CH](CC1=O)c1c(C)cc(cc1C)C)/CC DQFPEYARZIQXRM-LTGZKZEYSA-N 81948 InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,22H,6-7,10-11H2,1-5H3/b21-16+ C18769 cpd20032 MNXM87735 Triazamate Triazamate C13H22N4O3S 314 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C NKNFWVNSBIXGLL-UHFFFAOYSA-N 38576 InChI=1S/C13H22N4O3S/c1-7-20-9(18)8-21-11-14-10(13(2,3)4)15-17(11)12(19)16(5)6/h7-8H2,1-6H3 C18770 cpd20033 MNXM89195 XMC XMC C10H13NO2 179 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNC(=O)Oc1cc(C)cc(c1)C CVQODEWAPZVVBU-UHFFFAOYSA-N HMDB31811 38571 InChI=1S/C10H13NO2/c1-7-4-8(2)6-9(5-7)13-10(12)11-3/h4-6H,1-3H3,(H,11,12) C18771 cpd20034 MNXM40854 Alloxydim Alloxydim C17H25NO5 323 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CCO/N=C(/[CH]1C(=O)CC([CH](C1=O)C(=O)OC)(C)C)\CCC MSNWHIVXIUIVPC-WOJGMQOQSA-N 81949 InChI=1S/C17H25NO5/c1-6-8-11(18-23-9-7-2)13-12(19)10-17(3,4)14(15(13)20)16(21)22-5/h7,13-14H,2,6,8-10H2,1,3-5H3/b18-11+ C18772 cpd20035 MNXM152232 Ammonium sulfamate Ammonium sulfamate H2NO3S 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)N.[NH4+] GEHMBYLTCISYNY-UHFFFAOYSA-N 81950 InChI=1S/H3NO3S.H3N/c1-5(2,3)4;/h(H3,1,2,3,4);1H3 C18773 cpd20036 MNXM42056 Ancymidol Ancymidol C15H16N2O2 256 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc(cc1)C(c1cncnc1)(C1CC1)O HUTDUHSNJYTCAR-UHFFFAOYSA-N 73171 InChI=1S/C15H16N2O2/c1-19-14-6-4-12(5-7-14)15(18,11-2-3-11)13-8-16-10-17-9-13/h4-11,18H,2-3H2,1H3 C18774 CPD-4022 cpd20037 MNXM43429 Benazolin Benazolin C9H5ClNO3S 243 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)Cn1c(=O)sc2c1c(Cl)ccc2 HYJSGOXICXYZGS-UHFFFAOYSA-M 132890;81951 InChI=1S/C9H6ClNO3S/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6/h1-3H,4H2,(H,12,13)/p-1 C18775 cpd20038 MNXM44922 Bupirimate Bupirimate C13H24N4O3S 316 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC DSKJPMWIHSOYEA-UHFFFAOYSA-N 81952 InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16) C18776 cpd20039 MNXM46362 Chlorimuron Chlorimuron C13H9ClN4O6S 386 ModelSEED -2 1 0 null 0 10000000 10000000 null null null COc1nc(nc(c1)Cl)NC(=O)[N-]S(=O)(=O)c1ccccc1C(=O)[O-] SWYFZSBPQRGVBE-UHFFFAOYSA-L 81953 InChI=1S/C13H11ClN4O6S/c1-24-10-6-9(14)15-12(16-10)17-13(21)18-25(22,23)8-5-3-2-4-7(8)11(19)20/h2-6H,1H3,(H3,15,16,17,18,19,20,21)/p-2 C18777 cpd20040 MNXM10443 8-D-Olivosyl-landomycin 8-D-Olivosyl-landomycin C25H24O9 468 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc(O)c2c(c1)C[C@H](C1=C2C(=O)c2c(C1=O)c(ccc2O)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O)O KFUXKXHMNCBEOS-XNZPQWAXSA-N 81954 InChI=1S/C25H24O9/c1-9-5-11-7-14(28)20-22(18(11)13(27)6-9)25(32)19-12(26)3-4-16(21(19)24(20)31)34-17-8-15(29)23(30)10(2)33-17/h3-6,10,14-15,17,23,26-30H,7-8H2,1-2H3/t10-,14-,15-,17+,23-/m1/s1 C18778 cpd20041 MNXM47302 Clopyralid Clopyralid C6H2Cl2NO2 191 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Clc1ccc(c(n1)C(=O)[O-])Cl HUBANNPOLNYSAD-UHFFFAOYSA-M 62961 InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)/p-1 C18779 cpd20042 MNXM48081 Cycloate Cycloate C11H21NOS 215 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCN(C(=O)SCC)C1CCCCC1 DFCAFRGABIXSDS-UHFFFAOYSA-N 81955 InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3 C18780 cpd20043 MNXM50315 Diafenthiuron Diafenthiuron C23H32N2OS 384 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(c1cc(Oc2ccccc2)cc(c1/[NH+]=C(/NC(C)(C)C)\[S-])C(C)C)C WOWBFOBYOAGEEA-UHFFFAOYSA-N 39299 InChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27) C18781 cpd20044 MNXM50512 Dichlormid Dichlormid C8H11Cl2NO 207 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CCN(C(=O)C(Cl)Cl)CC=C YRMLFORXOOIJDR-UHFFFAOYSA-N 81956 InChI=1S/C8H11Cl2NO/c1-3-5-11(6-4-2)8(12)7(9)10/h3-4,7H,1-2,5-6H2 C18782 cpd20045 MNXM50922 Dimefuron Dimefuron C15H19ClN4O3 338 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C DHWRNDJOGMTCPB-UHFFFAOYSA-N 81957 InChI=1S/C15H19ClN4O3/c1-15(2,3)12-18-20(14(22)23-12)11-7-6-9(8-10(11)16)17-13(21)19(4)5/h6-8H,1-5H3,(H,17,21) C18783 cpd20046 MNXM50943 Dimethirimol Dimethirimol C11H19N3O 209 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCc1c(C)nc([nH]c1=O)N(C)C CJHXCRMKMMBYJQ-UHFFFAOYSA-N 81958 InChI=1S/C11H19N3O/c1-5-6-7-9-8(2)12-11(14(3)4)13-10(9)15/h5-7H2,1-4H3,(H,12,13,15) C18784 cpd20047 MNXM51028 Dinitramine Dinitramine C11H13F3N4O4 322 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCN(c1c(cc(c(c1N(=O)=O)N)C(F)(F)F)N(=O)=O)CC OFDYMSKSGFSLLM-UHFFFAOYSA-N 81959 InChI=1S/C11H13F3N4O4/c1-3-16(4-2)9-7(17(19)20)5-6(11(12,13)14)8(15)10(9)18(21)22/h5H,3-4,15H2,1-2H3 C18785 cpd20048 MNXM51481 Dodemorph Dodemorph C18H36NO 281 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[CH]1O[CH](C)C[NH+](C1)C1CCCCCCCCCCC1 JMXKCYUTURMERF-UHFFFAOYSA-O 81960 InChI=1S/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3/p+1 C18786 cpd20049 MNXM723451 Fenpropimorph Fenpropimorph C20H34NO 303 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[CH](Cc1ccc(cc1)C(C)(C)C)C[NH+]1C[C@H](C)O[C@@H](C1)C RYAUSSKQMZRMAI-UHFFFAOYSA-O HMDB37270 50145;50148 InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/p+1 C18787 CPD-4504;CPD-9543 cpd20050 MNXM53399 Flamprop-M Flamprop-M C16H12ClFNO3 321 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](N(C(=O)c1ccccc1)c1ccc(c(c1)Cl)F)C YQVMVCCFZCMYQB-SNVBAGLBSA-M 81961 InChI=1S/C16H13ClFNO3/c1-10(16(21)22)19(12-7-8-14(18)13(17)9-12)15(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,22)/p-1/t10-/m1/s1 C18788 cpd20051 MNXM53828 Fosamine Fosamine C3H7NO4P 153 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(C(=O)N)OCC UCHDFLNGIZUADY-UHFFFAOYSA-M 81962 InChI=1S/C3H8NO4P/c1-2-8-9(6,7)3(4)5/h2H2,1H3,(H2,4,5)(H,6,7)/p-1 C18789 cpd20052 MNXM725460 tau-Fluvalinate tau-Fluvalinate C26H22ClF3N2O3 502 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#C[CH](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F INISTDXBRIBGOC-XMMISQBUSA-N 39367 InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3/t23?,24-/m1/s1 C18790 cpd20053 MNXM55870 Halofenozide Halofenozide C18H19ClN2O2 330 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1ccccc1 CNKHSLKYRMDDNQ-UHFFFAOYSA-N 38451 InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22) C18791 cpd20054 MNXM61860 Methyldymron Methyldymron C17H20N2O 268 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN(C(=O)NC(c1ccccc1)(C)C)c1ccccc1 FMINYZXVCTYSNY-UHFFFAOYSA-N 81963 InChI=1S/C17H20N2O/c1-17(2,14-10-6-4-7-11-14)18-16(20)19(3)15-12-8-5-9-13-15/h4-13H,1-3H3,(H,18,20) C18792 cpd20055 MNXM724970 Metobromuron Metobromuron C9H11BrN2O2 259 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CON(C(=O)Nc1ccc(cc1)Br)C WLFDQEVORAMCIM-UHFFFAOYSA-N 81964 InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) C18793 cpd20056 MNXM724982 Monolinuron Monolinuron C9H11ClN2O2 214 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CON(C(=O)Nc1ccc(cc1)Cl)C LKJPSUCKSLORMF-UHFFFAOYSA-N 81965 InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) C18794 cpd20057 MNXM62088 MGK 264 MGK 264 C17H25NO2 275 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCC[CH](CN1C(=O)[CH]2[CH](C1=O)[CH]1C[CH]2C=C1)CC WLLGXSLBOPFWQV-UHFFFAOYSA-N 81966 InChI=1S/C17H25NO2/c1-3-5-6-11(4-2)10-18-16(19)14-12-7-8-13(9-12)15(14)17(18)20/h7-8,11-15H,3-6,9-10H2,1-2H3 C18795 cpd20058 MNXM2041 (2R)-2-Hydroxy-2-methylbutanenitrile (2R)-2-Hydroxy-2-methylbutanenitrile C5H9NO 99 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@](C#N)(CC)O VMEHOTODTPXCKT-RXMQYKEDSA-N HMDB60309 60908 InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3/t5-/m1/s1 C18796 CPD-12699;CPD-12700 cpd20059 MNXM13769 (S)-Hydroxynitrile (S)-Hydroxynitrile C2HNOR3 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#CC(O)(*)* 81967 C18797 cpd20060 MNXM487453 5,10-Methylene-H4SPT 5,10-Methylene-H4SPT C36H48N7O19P 917 ModelSEED -4 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H](C(=O)N[CH](C(=O)[O-])CCC(=O)[O-])OP(=O)(OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)OC[C@H]([C@H]([C@H](Cc1ccc(cc1)N1CN2[C@@H]([C@H]1C)[C@H](C)Nc1c2c(=O)[nH]c(n1)N)O)O)O)[O-] AXTQDQLSPVRFFQ-IMLXLKHHSA-J 81968 InChI=1S/C36H52N7O19P/c1-15-26-16(2)42(14-43(26)27-31(38-15)40-36(37)41-33(27)54)18-5-3-17(4-6-18)11-20(44)28(50)21(45)12-59-35-30(52)29(51)23(61-35)13-60-63(57,58)62-22(8-10-25(48)49)32(53)39-19(34(55)56)7-9-24(46)47/h3-6,15-16,19-23,26,28-30,35,44-45,50-52H,7-14H2,1-2H3,(H,39,53)(H,46,47)(H,48,49)(H,55,56)(H,57,58)(H4,37,38,40,41,54)/p-4/t15-,16+,19-,20-,21+,22?,23+,26+,28-,29+,30+,35-/m0/s1 C18798 cpd20061 MNXM38238 5-Methyl-H4SPT 5-Methyl-H4SPT C36H50N7O19P 919 ModelSEED -4 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H](C(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])OP(=O)(OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)OC[C@H]([C@H]([C@H](Cc1ccc(cc1)N[C@@H]([C@H]1[C@H](C)Nc2c(N1C)c(=O)[nH]c(n2)N)C)O)O)O)[O-] DVZXLRSUEMKBID-XVKAKHOPSA-J 64267;64289 InChI=1S/C36H54N7O19P/c1-15(26-16(2)39-31-27(43(26)3)33(54)42-36(37)41-31)38-18-6-4-17(5-7-18)12-20(44)28(50)21(45)13-59-35-30(52)29(51)23(61-35)14-60-63(57,58)62-22(9-11-25(48)49)32(53)40-19(34(55)56)8-10-24(46)47/h4-7,15-16,19-23,26,28-30,35,38,44-45,50-52H,8-14H2,1-3H3,(H,40,53)(H,46,47)(H,48,49)(H,55,56)(H,57,58)(H4,37,39,41,42,54)/p-4/t15-,16+,19+,20+,21-,22+,23-,26+,28+,29-,30-,35+/m1/s1 C18799 mh4spt CPD-9 cpd20062 MNXM65405 Ofurace Ofurace C14H16ClNO3 281 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCC(=O)N(c1c(C)cccc1C)[CH]1CCOC1=O OWDLFBLNMPCXSD-UHFFFAOYSA-N 82792 InChI=1S/C14H16ClNO3/c1-9-4-3-5-10(2)13(9)16(12(17)8-15)11-6-7-19-14(11)18/h3-5,11H,6-8H2,1-2H3 C18800 cpd20063 MNXM73088 Penconazole Penconazole C13H15Cl2N3 283 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC[CH](c1ccc(cc1Cl)Cl)Cn1cncn1 WKBPZYKAUNRMKP-UHFFFAOYSA-N 81970;83993 InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 C18801 cpd20064 MNXM725354 Pyridate Pyridate C19H23ClN2O2S 378 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1 JTZCTMAVMHRNTR-UHFFFAOYSA-N 81971 InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3 C18803 cpd20065 MNXM79911 Pyrifenox Pyrifenox C14H12Cl2N2O 294 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO/N=C(\c1ccc(cc1Cl)Cl)/Cc1cccnc1 CKPCAYZTYMHQEX-JXAWBTAJSA-N 81972 InChI=1S/C14H12Cl2N2O/c1-19-18-14(7-10-3-2-6-17-9-10)12-5-4-11(15)8-13(12)16/h2-6,8-9H,7H2,1H3/b18-14- C18804 cpd20066 MNXM79992 Pyrithiobac-sodium Pyrithiobac-sodium C13H10ClN2NaO4S 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(OC)nc(n1)Sc1cccc(c1C(=O)[O-])Cl.[Na] CNILNQMBAHKMFS-UHFFFAOYSA-M 81973 InChI=1S/C13H11ClN2O4S.Na/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18;/h3-6H,1-2H3,(H,17,18);/q;+1/p-1 C18805 cpd20067 MNXM80448 Quinclorac Quinclorac C10H4Cl2NO2 241 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Clc1cnc2c(c1)ccc(c2C(=O)[O-])Cl FFSSWMQPCJRCRV-UHFFFAOYSA-M 132178;81974 InChI=1S/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15)/p-1 C18806 cpd20068 MNXM725444 Spirotetramat Spirotetramat C21H27NO5 373 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOC(=O)OC1=C(C(=O)N[C@@]21CC[C@H](CC2)OC)c1cc(C)ccc1C CLSVJBIHYWPGQY-GGYDESQDSA-N 81975 InChI=1S/C21H27NO5/c1-5-26-20(24)27-18-17(16-12-13(2)6-7-14(16)3)19(23)22-21(18)10-8-15(25-4)9-11-21/h6-7,12,15H,5,8-11H2,1-4H3,(H,22,23)/t15-,21+ C18807 cpd20069 MNXM161414 TCA-sodium TCA-sodium C2Cl3NaO2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(Cl)(Cl)Cl.[Na] SAQSTQBVENFSKT-UHFFFAOYSA-M 81976 InChI=1S/C2HCl3O2.Na/c3-2(4,5)1(6)7;/h(H,6,7);/q;+1/p-1 C18808 cpd20070 MNXM83556 Temefos Temefos C16H20O6P2S3 466 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC WWJZWCUNLNYYAU-UHFFFAOYSA-N 38954 InChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3 C18809 cpd20071 MNXM83633 Terbuthylazine Terbuthylazine C9H16ClN5 229 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCNc1nc(Cl)nc(n1)NC(C)(C)C FZXISNSWEXTPMF-UHFFFAOYSA-N 30263 InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) C18810 cpd20072 MNXM83632 Terbutryn Terbutryn C10H19N5S 241 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCNc1nc(SC)nc(n1)NC(C)(C)C IROINLKCQGIITA-UHFFFAOYSA-N 44156;26867;44152 InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) C18811 cpd20073 MNXM86968 Thidiazuron Thidiazuron C9H8N4OS 220 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(Nc1cnns1)Nc1ccccc1 HFCYZXMHUIHAQI-UHFFFAOYSA-N 81977 InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14) C18812 THIDIAZURON cpd20074 MNXM725799 Tri-allate Tri-allate C10H16Cl3NOS 303 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C MWBPRDONLNQCFV-UHFFFAOYSA-N 81978 InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3 C18813 cpd20075 MNXM87913 Trietazine Trietazine C9H16ClN5 229 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCNc1nc(Cl)nc(n1)N(CC)CC HFBWPRKWDIRYNX-UHFFFAOYSA-N 81979 InChI=1S/C9H16ClN5/c1-4-11-8-12-7(10)13-9(14-8)15(5-2)6-3/h4-6H2,1-3H3,(H,11,12,13,14) C18814 cpd20076 MNXM725826 Triticonazole Triticonazole C17H20ClN3O 317 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC1(Cn2ncnc2)/C(=C\c2ccc(cc2)Cl)/CCC1(C)C 81980 C18815 cpd20077 MNXM161948 Cryolite Cryolite AlF6Na3 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null F[Al](F)(F)(F)(F)F.[Na].[Na].[Na] REHXRBDMVPYGJX-UHFFFAOYSA-H 39289;39290 InChI=1S/Al.6FH.3Na/h;6*1H;;;/q+3;;;;;;;3*+1/p-6 C18816 cpd20078 MNXM46494 Chlorotoluron Chlorotoluron C10H13ClN2O 212 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(N(C)C)Nc1ccc(c(c1)Cl)C JXCGFZXSOMJFOA-UHFFFAOYSA-N 81981;83570 InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) C18817 cpd20079 MNXM46861 Cinosulfuron Cinosulfuron C15H18N5O7S 413 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COCCOc1ccccc1S(=O)(=O)[N-]C(=O)Nc1nc(OC)nc(n1)OC WMLPCIHUFDKWJU-UHFFFAOYSA-M 81982 InChI=1S/C15H19N5O7S/c1-24-8-9-27-10-6-4-5-7-11(10)28(22,23)20-13(21)16-12-17-14(25-2)19-15(18-12)26-3/h4-7H,8-9H2,1-3H3,(H2,16,17,18,19,20,21)/p-1 C18818 cpd20080 MNXM47335 Cloxyfonac-sodium Cloxyfonac-sodium C9H8ClNaO4 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCc1cc(Cl)ccc1OCC(=O)[O-].[Na] KJBSWAMTBIEBMP-UHFFFAOYSA-M 81983 InChI=1S/C9H9ClO4.Na/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13;/h1-3,11H,4-5H2,(H,12,13);/q;+1/p-1 C18819 cpd20081 MNXM50501 Dichlofluanid Dichlofluanid C9H11Cl2FN2O2S2 332 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN(S(=O)(=O)N(c1ccccc1)SC(Cl)(Cl)F)C WURGXGVFSMYFCG-UHFFFAOYSA-N 74875 InChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3 C18820 cpd20082 MNXM50549 Diclosulam Diclosulam C13H10Cl2FN5O3S 405 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1Cl QNXAVFXEJCPCJO-UHFFFAOYSA-N 81984 InChI=1S/C13H10Cl2FN5O3S/c1-2-24-13-17-9(16)6-10-18-12(19-21(10)13)25(22,23)20-11-7(14)4-3-5-8(11)15/h3-6,20H,2H2,1H3 C18821 cpd20083 MNXM59715 Landomycin A Landomycin A C55H74O22 1086 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc(O)c2c(c1)C[C@H](C1=C2C(=O)c2c(C1=O)c(ccc2O)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](O[C@H]2CC[C@@H]([C@@H](O2)C)O[C@H]2C[C@@H](O)[C@@H]([C@H](O2)C)O[C@@H]2O[C@H](C)[C@H]([C@@H](C2)O[C@H]2CC[C@@H]([C@@H](O2)C)O)O)[C@@H]([C@H](O1)C)O)O YMSZNAXJMXNNPT-OPAYXXSESA-N 70064 InChI=1S/C55H74O22/c1-21-14-28-16-32(59)47-49(45(28)31(58)15-21)53(65)46-30(57)8-10-36(48(46)52(47)64)73-42-18-34(61)55(27(7)71-42)77-44-20-38(51(63)25(5)69-44)75-40-13-11-35(23(3)67-40)72-41-17-33(60)54(26(6)70-41)76-43-19-37(50(62)24(4)68-43)74-39-12-9-29(56)22(2)66-39/h8,10,14-15,22-27,29,32-35,37-44,50-51,54-63H,9,11-13,16-20H2,1-7H3/t22-,23-,24+,25+,26+,27+,29-,32+,33+,34+,35-,37+,38+,39-,40-,41-,42-,43-,44-,50+,51+,54+,55+/m0/s1 C18822 CPD-12946 cpd20084 MNXM106037 Landomycin B Landomycin B C49H64O20 972 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc(O)c2c(c1)C[C@H](C1=C2C(=O)c2c(C1=O)c(ccc2O)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@@H](C1)O[C@H]1CC[C@@H]([C@@H](O1)C)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O)O)O PUFYJURQQMRQDS-RPLDIEPASA-N 70062 InChI=1S/C49H64O20/c1-18-11-24-13-27(52)41-43(39(24)26(51)12-18)47(59)40-25(50)7-8-32(42(40)46(41)58)66-36-16-30(55)49(23(6)64-36)69-38-17-33(45(57)21(4)62-38)67-34-10-9-31(19(2)60-34)65-35-15-29(54)48(22(5)63-35)68-37-14-28(53)44(56)20(3)61-37/h7-8,11-12,19-23,27-31,33-38,44-45,48-57H,9-10,13-17H2,1-6H3/t19-,20+,21+,22+,23+,27+,28+,29+,30+,31-,33+,34-,35-,36-,37-,38-,44+,45+,48+,49+/m0/s1 C18823 cpd20085 MNXM12084 Landomycin J Landomycin J C43H54O17 842 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc(O)c2c(c1)C[C@H](C1=C2C(=O)c2c(C1=O)c(ccc2O)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@@H](C1)O[C@H]1CC[C@@H]([C@@H](O1)C)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O)O)O JWAZCKHSPQPXAH-PUUBMBOKSA-N 81985 InChI=1S/C43H54O17/c1-16-10-21-12-24(46)36-38(34(21)23(45)11-16)42(52)35-22(44)6-7-28(37(35)41(36)51)58-32-14-26(48)43(20(5)56-32)60-33-15-29(40(50)19(4)55-33)59-30-9-8-27(17(2)53-30)57-31-13-25(47)39(49)18(3)54-31/h6-7,10-11,17-20,24-27,29-33,39-40,43-50H,8-9,12-15H2,1-5H3/t17-,18+,19+,20+,24+,25+,26+,27-,29+,30-,31-,32-,33-,39+,40+,43+/m0/s1 C18824 cpd20086 MNXM50889 Dikegulac Dikegulac C12H17O7 274 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@]12O[C@@H]3[C@H]([C@@H]2OC(O1)(C)C)OC(OC3)(C)C FWCBATIDXGJRMF-FLNNQWSLSA-M 81986 InChI=1S/C12H18O7/c1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8/h6-8H,5H2,1-4H3,(H,13,14)/p-1/t6-,7+,8-,12+/m0/s1 C18825 cpd20087 MNXM51338 Dithiopyr Dithiopyr C15H16F5NO2S2 401 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F YUBJPYNSGLJZPQ-UHFFFAOYSA-N 81987 InChI=1S/C15H16F5NO2S2/c1-6(2)5-7-8(13(22)24-3)10(12(16)17)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3 C18826 cpd20088 MNXM724644 Ethalfluralin Ethalfluralin C13H14F3N3O4 333 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C PTFJIKYUEPWBMS-UHFFFAOYSA-N 81988 InChI=1S/C13H14F3N3O4/c1-4-17(7-8(2)3)12-10(18(20)21)5-9(13(14,15)16)6-11(12)19(22)23/h5-6H,2,4,7H2,1,3H3 C18827 cpd20089 MNXM724645 Ethirimol Ethirimol C11H19N3O 209 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCc1c(C)nc([nH]c1=O)NCC BBXXLROWFHWFQY-UHFFFAOYSA-N 81989 InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15) C18828 cpd20090 MNXM52718 Ethofumesate Ethofumesate C13H18O5S 286 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCO[CH]1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C IRCMYGHHKLLGHV-UHFFFAOYSA-N 83768 InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 C18829 cpd20091 MNXM52750 Ethyl 3-(N-butylacetamido)propionate Ethyl 3-(N-butylacetamido)propionate C11H21NO3 215 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCN(C(=O)C)CCC(=O)OCC VZRKEAFHFMSHCD-UHFFFAOYSA-N 81991 InChI=1S/C11H21NO3/c1-4-6-8-12(10(3)13)9-7-11(14)15-5-2/h4-9H2,1-3H3 C18830 cpd20092 MNXM53196 Fenchlorazole-ethyl Fenchlorazole-ethyl C12H8Cl5N3O2 401 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOC(=O)c1nn(c(n1)C(Cl)(Cl)Cl)c1ccc(cc1Cl)Cl GMBRUAIJEFRHFQ-UHFFFAOYSA-N 81992 InChI=1S/C12H8Cl5N3O2/c1-2-22-10(21)9-18-11(12(15,16)17)20(19-9)8-4-3-6(13)5-7(8)14/h3-5H,2H2,1H3 C18831 cpd20093 MNXM53201 Fenclorim Fenclorim C10H6Cl2N2 224 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cc(Cl)nc(n1)c1ccccc1 NRFQZTCQAYEXEE-UHFFFAOYSA-N 81993 InChI=1S/C10H6Cl2N2/c11-8-6-9(12)14-10(13-8)7-4-2-1-3-5-7/h1-6H C18832 cpd20094 MNXM53208 Fenfuram Fenfuram C12H11NO2 201 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(c1ccoc1C)Nc1ccccc1 JFSPBVWPKOEZCB-UHFFFAOYSA-N 81994 InChI=1S/C12H11NO2/c1-9-11(7-8-15-9)12(14)13-10-5-3-2-4-6-10/h2-8H,1H3,(H,13,14) C18833 cpd20095 MNXM78258 Propylmalonyl-CoA Propylmalonyl-CoA C27H39N7O19P3S 895 ModelSEED -5 1 0 null 0 10000000 10000000 null null null CCC[CH](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C(=O)[O-] KIJUWBPJFSIWKM-PCLZRLGGSA-I 81995 InChI=1S/C27H44N7O19P3S/c1-4-5-14(25(39)40)26(41)57-9-8-29-16(35)6-7-30-23(38)20(37)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-19(52-54(42,43)44)18(36)24(51-15)34-13-33-17-21(28)31-12-32-22(17)34/h12-15,18-20,24,36-37H,4-11H2,1-3H3,(H,29,35)(H,30,38)(H,39,40)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/t14?,15-,18-,19-,20?,24-/m1/s1 C18834 cpd20096 MNXM13744 (R)-DNPA (R)-DNPA C16H13O5 286 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@@H]1OC(=C2C(=Cc3c(C2=O)c(O)ccc3)C1)C HHXSOTFPYPQSBU-LLVKDONJSA-M 81996 InChI=1S/C16H14O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-5,11,17H,6-7H2,1H3,(H,18,19)/p-1/t11-/m1/s1 C18835 cpd20097 MNXM55681 Griseophenone C Griseophenone C C16H16O6 304 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(O)c(c(c1)O)C(=O)c1c(C)cc(cc1OC)O XZDCIORWACLZKX-UHFFFAOYSA-M 81997 InChI=1S/C16H16O6/c1-8-4-9(17)5-13(22-3)14(8)16(20)15-11(18)6-10(21-2)7-12(15)19/h4-7,17-19H,1-3H3/p-1 C18836 CPD-17787 cpd20098 MNXM55680 Griseophenone B Griseophenone B C16H14ClO6 338 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1cc(O)cc(c1C(=O)c1c(O)cc(c(c1[O-])Cl)OC)C DSJPUSRRLBBBAS-UHFFFAOYSA-L 81998 InChI=1S/C16H15ClO6/c1-7-4-8(18)5-10(22-2)12(7)15(20)13-9(19)6-11(23-3)14(17)16(13)21/h4-6,18-19,21H,1-3H3/p-2 C18837 CPD-17789 cpd20099 MNXM48928 Dehydrogriseofulvin Dehydrogriseofulvin C17H15ClO6 350 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC1=CC(=O)C=C([C@@]21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C ISLYVROQSJYFAZ-KRWDZBQOSA-N 81999 InChI=1S/C17H15ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h5-7H,1-4H3/t17-/m0/s1 C18838 CPD-17793 cpd20100 MNXM680761 Prechromomycin B Prechromomycin B C53H71O24 1092 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CO[C@@H]1C(=O)C(=C([C@@]2([C@H]1Cc1cc3cc(O[C@@H]4O[C@H](C)[C@@H]([C@@H](C4)O[C@@H]4C[C@@H](O)[C@H]([C@H](O4)C)O)O)c(c(c3c(c1C2=O)O)O)C)O[C@@H]1O[C@H](C)[C@H]([C@@H](C1)O[C@@H]1O[C@H](C)[C@H]([C@@H](C1)O[C@@H]1O[C@@H](C)[C@@H]([C@@](C1)(C)O)O)O)O)[O-])C(=O)C HCTADUCAPFYREF-SZDMLHSYSA-M 82000 InChI=1S/C53H72O24/c1-18-29(73-34-14-30(43(58)21(4)69-34)74-33-13-28(55)42(57)20(3)68-33)12-26-10-25-11-27-48(67-9)47(62)38(19(2)54)50(64)53(27,51(65)40(25)46(61)39(26)41(18)56)77-36-16-32(45(60)23(6)71-36)75-35-15-31(44(59)22(5)70-35)76-37-17-52(8,66)49(63)24(7)72-37/h10,12,20-24,27-28,30-37,42-45,48-49,55-63,66H,11,13-17H2,1-9H3/p-1/t20-,21-,22-,23-,24+,27+,28-,30-,31-,32-,33-,34+,35+,36+,37+,42+,43+,44-,45-,48+,49+,52+,53-/m1/s1 C18839 cpd20101 MNXM80537 R1128A R1128A C17H14O5 298 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCc1cc(O)cc2c1C(=O)c1c(C2=O)cc(cc1O)O JLGHVXJQLZFPRR-UHFFFAOYSA-M 82001 InChI=1S/C17H14O5/c1-2-3-8-4-9(18)5-11-14(8)17(22)15-12(16(11)21)6-10(19)7-13(15)20/h4-7,18-20H,2-3H2,1H3/p-1 C18840 cpd20102 MNXM80538 R1128B R1128B C18H16O5 312 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCc1cc(O)cc2c1C(=O)c1c(C2=O)cc(cc1O)O PPZYTBDLRLLDOP-UHFFFAOYSA-M 82002 InChI=1S/C18H16O5/c1-2-3-4-9-5-10(19)6-12-15(9)18(23)16-13(17(12)22)7-11(20)8-14(16)21/h5-8,19-21H,2-4H2,1H3/p-1 C18841 cpd20103 MNXM80539 R1128C R1128C C19H18O5 326 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(CCc1cc(O)cc2c1C(=O)c1c(C2=O)cc(cc1O)O)C HQIGXKMUTUJEER-UHFFFAOYSA-M 82003 InChI=1S/C19H18O5/c1-9(2)3-4-10-5-11(20)6-13-16(10)19(24)17-14(18(13)23)7-12(21)8-15(17)22/h5-9,20-22H,3-4H2,1-2H3/p-1 C18842 cpd20104 MNXM80540 R1128D R1128D C19H18O5 326 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCc1cc(O)cc2c1C(=O)c1c(C2=O)cc(cc1O)O BAAGPGLSSCBBBB-UHFFFAOYSA-M 82004 InChI=1S/C19H18O5/c1-2-3-4-5-10-6-11(20)7-13-16(10)19(24)17-14(18(13)23)8-12(21)9-15(17)22/h6-9,20-22H,2-5H2,1H3/p-1 C18843 cpd20105 MNXM82615 Spiramycin III Spiramycin III C46H80N2O15 898 ModelSEED 2 1 0 null 0 10000000 10000000 null null null O=CC[C@H]1C[C@@H](C)[C@H](/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)[NH+](C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)O)O)OC)OC(=O)CC)C)O[C@H]1CC[C@@H]([C@H](O1)C)[NH+](C)C HSZLKTCKAYXVBX-LYIMTGTFSA-P 82005 InChI=1S/C46H78N2O15/c1-13-35(50)60-34-24-36(51)56-27(3)17-15-14-16-18-33(61-37-20-19-32(47(8)9)28(4)57-37)26(2)23-31(21-22-49)42(43(34)55-12)63-45-40(52)39(48(10)11)41(29(5)59-45)62-38-25-46(7,54)44(53)30(6)58-38/h14-16,18,22,26-34,37-45,52-54H,13,17,19-21,23-25H2,1-12H3/p+2/b15-14+,18-16+/t26-,27-,28-,29-,30+,31+,32+,33+,34-,37+,38+,39-,40-,41-,42+,43+,44+,45+,46-/m1/s1 C18844 cpd20106 MNXM62687 Mycinamicin I Mycinamicin I C37H62NO12 711 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@H](C(=O)/C=C/[C@H]2[C@@H]([C@@H]1CO[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1OC)OC)O)O2)C QABCJBNUVVMWAL-QBPANRIESA-O 82006 InChI=1S/C37H61NO12/c1-11-27-24(18-45-37-35(44-10)34(43-9)30(41)23(6)47-37)33-28(49-33)14-13-26(39)20(3)16-21(4)32(19(2)12-15-29(40)48-27)50-36-31(42)25(38(7)8)17-22(5)46-36/h12-15,19-25,27-28,30-37,41-42H,11,16-18H2,1-10H3/p+1/b14-13+,15-12+/t19-,20+,21-,22+,23+,24+,25-,27+,28+,30+,31+,32+,33+,34+,35+,36-,37+/m0/s1 C18845 CPD-15940 cpd20107 MNXM5220 Mycinamicin IV Mycinamicin IV C37H62NO11 695 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@H](C(=O)/C=C/C=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1OC)OC)O)C DBTIHDIIXPQOFR-JMHKOBKLSA-O 63284;63310 InChI=1S/C37H61NO11/c1-11-29-26(20-45-37-35(44-10)34(43-9)31(41)25(6)47-37)14-12-13-15-28(39)22(3)18-23(4)33(21(2)16-17-30(40)48-29)49-36-32(42)27(38(7)8)19-24(5)46-36/h12-17,21-27,29,31-37,41-42H,11,18-20H2,1-10H3/p+1/b14-12+,15-13+,17-16+/t21-,22+,23-,24+,25+,26+,27-,29+,31+,32+,33+,34+,35+,36-,37+/m0/s1 C18846 CPD-13821 cpd20108 MNXM62690 Mycinamicin V Mycinamicin V C37H62NO12 711 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CO[C@H]1[C@H](OC[C@@]2(O)/C=C/C=C/C(=O)[C@H](C)C[C@@H]([C@@H]([C@H](/C=C/C(=O)O[C@@H]2CC)C)O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)C)O[C@@H]([C@H]([C@H]1OC)O)C YZYNKVRRUWKKRX-JGPZLTFNSA-O InChI=1S/C37H61NO12/c1-11-28-37(43,20-46-36-34(45-10)33(44-9)30(41)25(6)48-36)17-13-12-14-27(39)22(3)18-23(4)32(21(2)15-16-29(40)49-28)50-35-31(42)26(38(7)8)19-24(5)47-35/h12-17,21-26,28,30-36,41-43H,11,18-20H2,1-10H3/p+1/b14-12+,16-15+,17-13+/t21-,22+,23-,24+,25+,26-,28+,30+,31+,32+,33+,34+,35-,36+,37-/m0/s1 C18847 CPD-13824 cpd20109 MNXM46229 Chalcolactone Chalcolactone C20H30O5 350 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1O[C@H](C)[C@@H](C)/C=C/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)C1)C)O)C)C LCZVAZIKJSPLAY-GLVZILGKSA-N 82007 InChI=1S/C20H30O5/c1-12-8-6-7-9-17(21)13(2)10-14(3)20(24)15(4)18(22)11-19(23)25-16(12)5/h6-9,12-16,20,24H,10-11H2,1-5H3/b8-6+,9-7+/t12-,13+,14-,15-,16+,20-/m0/s1 C18848 cpd20110 MNXM724675 Flumetralin Flumetralin C16H12ClF4N3O4 421 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)Cc1c(F)cccc1Cl PWNAWOCHVWERAR-UHFFFAOYSA-N 82008 InChI=1S/C16H12ClF4N3O4/c1-2-22(8-10-11(17)4-3-5-12(10)18)15-13(23(25)26)6-9(16(19,20)21)7-14(15)24(27)28/h3-7H,2,8H2,1H3 C18849 cpd20111 MNXM724670 Florasulam Florasulam C12H8F3N5O3S 359 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F QZXATCCPQKOEIH-UHFFFAOYSA-N 82009 InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3 C18850 cpd20112 MNXM53505 Flucarbazone-sodium Flucarbazone-sodium C12H10F3N4NaO6S 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1OC(F)(F)F.[Na] UOUXAYAIONPXDH-UHFFFAOYSA-M 82010 InChI=1S/C12H11F3N4O6S.Na/c1-18-10(24-2)16-19(11(18)21)9(20)17-26(22,23)8-6-4-3-5-7(8)25-12(13,14)15;/h3-6H,1-2H3,(H,17,20);/q;+1/p-1 C18851 cpd20113 MNXM53546 Flumetsulam Flumetsulam C12H9F2N5O2S 325 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1ccn2c(n1)nc(n2)S(=O)(=O)Nc1c(F)cccc1F RXCPQSJAVKGONC-UHFFFAOYSA-N 82011 InChI=1S/C12H9F2N5O2S/c1-7-5-6-19-11(15-7)16-12(17-19)22(20,21)18-10-8(13)3-2-4-9(10)14/h2-6,18H,1H3 C18852 cpd20114 MNXM53575 Fluometuron Fluometuron C10H11F3N2O 232 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(N(C)C)Nc1cccc(c1)C(F)(F)F RZILCCPWPBTYDO-UHFFFAOYSA-N 82012 InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) C18853 cpd20115 MNXM53672 Flupropanate Flupropanate C3HF4O2 146 ModelSEED -1 1 0 null 0 10000000 10000000 null null null FC(C(C(=O)[O-])(F)F)F PXRROZVNOOEPPZ-UHFFFAOYSA-M 82013 InChI=1S/C3H2F4O2/c4-1(5)3(6,7)2(8)9/h1H,(H,8,9)/p-1 C18854 cpd20116 MNXM53674 Flupyrsulfuron-methyl sodium Flupyrsulfuron-methyl sodium C15H14F3N5NaO7S 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1nc(nc(c1)OC)NC(=O)[N-]S(=O)(=O)c1nc(ccc1C(=O)OC)C(F)(F)F.[Na] NCHPMVGTNJBUGS-UHFFFAOYSA-N 82014 InChI=1S/C15H14F3N5O7S.Na.H/c1-28-9-6-10(29-2)21-13(20-9)22-14(25)23-31(26,27)11-7(12(24)30-3)4-5-8(19-11)15(16,17)18;;/h4-6H,1-3H3,(H2,20,21,22,23,25);; C18855 cpd20117 MNXM53679 Flurecol Flurecol C14H9O3 226 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C1(O)c2ccccc2c2c1cccc2 GXAMYUGOODKVRM-UHFFFAOYSA-M 82015 InChI=1S/C14H10O3/c15-13(16)14(17)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,17H,(H,15,16)/p-1 C18856 cpd20118 MNXM53681 Fluridone Fluridone C19H14F3NO 329 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1 YWBVHLJPRPCRSD-UHFFFAOYSA-N 82016 InChI=1S/C19H14F3NO/c1-23-11-16(13-6-3-2-4-7-13)18(24)17(12-23)14-8-5-9-15(10-14)19(20,21)22/h2-12H,1H3 C18857 cpd20119 MNXM53689 Fluroxypyr Fluroxypyr C7H4Cl2FN2O3 254 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)COc1nc(F)c(c(c1Cl)N)Cl MEFQWPUMEMWTJP-UHFFFAOYSA-M 82017 InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)/p-1 C18858 cpd20120 MNXM53703 Fluthiacet Fluthiacet C14H12ClFN3O3S2 389 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CSc1cc(/N=c/2\sc(=O)n3n2CCCC3)c(cc1Cl)F XWROTTLWMHCFEC-LGMDPLHJSA-M 82018 InChI=1S/C14H13ClFN3O3S2/c15-8-5-9(16)10(6-11(8)23-7-12(20)21)17-13-18-3-1-2-4-19(18)14(22)24-13/h5-6H,1-4,7H2,(H,20,21)/p-1/b17-13- C18859 cpd20121 MNXM724686 Folpet Folpet C9H4Cl3NO2S 295 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl HKIOYBQGHSTUDB-UHFFFAOYSA-N HMDB31792 82019 InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H C18860 cpd20122 MNXM56368 Hexaflumuron Hexaflumuron C16H7Cl2F6N2O3 460 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C([N-]C(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1)Cl)OC(C(F)F)(F)F RGNPBRKPHBKNKX-UHFFFAOYSA-M 39383 InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)/p-1 C18861 cpd20123 MNXM56804 Hydroprene Hydroprene C17H30O2 266 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOC(=O)/C=C(/C=C/C[CH](CCCC(C)C)C)\C FYQGBXGJFWXIPP-UEVLXMDPSA-N 39234 InChI=1S/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+ C18862 cpd20124 MNXM34725 2-(Octylthio)ethanol 2-(Octylthio)ethanol C10H22OS 190 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCSCCO KXPXKNBDCUOENF-UHFFFAOYSA-N 82020 InChI=1S/C10H22OS/c1-2-3-4-5-6-7-9-12-10-8-11/h11H,2-10H2,1H3 C18863 cpd20125 MNXM57157 Imazapyr Imazapyr C13H14N3O3 261 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(C1(C)NC(=NC1=O)c1ncccc1C(=O)[O-])C CLQMBPJKHLGMQK-UHFFFAOYSA-M 133187;82021 InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)/p-1 C18864 cpd20126 MNXM57159 Imazethapyr Imazethapyr C15H18N3O3 289 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCc1cnc(c(c1)C(=O)[O-])C1=NC(C(=O)N1)(C)C(C)C XVOKUMIPKHGGTN-UHFFFAOYSA-M 82022 InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)/p-1 C18865 cpd20127 MNXM57696 Iprovalicarb Iprovalicarb C18H28N2O3 320 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(OC(=O)N[C@H](C(=O)N[CH](c1ccc(cc1)C)C)C(C)C)C NWUWYYSKZYIQAE-WMCAAGNKSA-N 82023 InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14?,16-/m0/s1 C18866 cpd20128 MNXM724973 Metosulam Metosulam C14H13Cl2N5O4S 417 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C VGHPMIFEKOFHHQ-UHFFFAOYSA-N HMDB34850 82024 InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3 C18867 cpd20129 MNXM724989 Napropamide Napropamide C17H21NO2 271 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCN(C(=O)[CH](Oc1cccc2c1cccc2)C)CC WXZVAROIGSFCFJ-UHFFFAOYSA-N 83771 InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 C18868 cpd20130 MNXM64230 Naptalam Naptalam C18H12NO3 291 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1ccccc1C(=O)Nc1cccc2c1cccc2 JXTHEWSKYLZVJC-UHFFFAOYSA-M 60833;62072 InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22)/p-1 C18869 cpd20131 MNXM7767 Selenodiglutathione Selenodiglutathione C20H31N6O12S2Se 691 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(N[C@H](C(=O)NCC(=O)[O-])CS[Se]SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])CC[C@@H](C(=O)[O-])[NH3+] GJEZZQVPWMCGSB-BJDJZHNGSA-L 5357667 26634;71259 InChI=1S/C20H32N6O12S2Se/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-41-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1 C18870 dgslnt CPD-13908 cpd20132 MNXM7395 Glutathioselenol Glutathioselenol C10H16N3O6SSe 386 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [SeH]SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] UUYVRXVWXDDDGX-WDSKDSINSA-M 5357664 64729;71265 InChI=1S/C10H17N3O6SSe/c11-5(10(18)19)1-2-7(14)13-6(4-20-21)9(17)12-3-8(15)16/h5-6,21H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1 C18871 CPD-13909 cpd20133 MNXM22184 Trimethylselenonium Trimethylselenonium C3H9Se 124 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[Se](C)C BWJVPBNHAHLFAZ-UHFFFAOYSA-N HMDB42052 5357659 77058 InChI=1S/C3H9Se/c1-4(2)3/h1-3H3/q+1 C18872 cpd20134 MNXM64797 Nitrothal-isopropyl Nitrothal-isopropyl C14H17NO6 295 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(OC(=O)c1cc(cc(c1)N(=O)=O)C(=O)OC(C)C)C VJAWBEFMCIINFU-UHFFFAOYSA-N 82026 InChI=1S/C14H17NO6/c1-8(2)20-13(16)10-5-11(14(17)21-9(3)4)7-12(6-10)15(18)19/h5-9H,1-4H3 C18873 cpd20135 MNXM64940 Norflurazon Norflurazon C12H9ClF3N3O 303 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F NVGOPFQZYCNLDU-UHFFFAOYSA-N 50842 InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3 C18874 cpd20136 MNXM725077 Novaluron Novaluron C17H8ClF8N2O4 492 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C([N-]C(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC([CH](OC(F)(F)F)F)(F)F NJPPVKZQTLUDBO-UHFFFAOYSA-M 39385 InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)/p-1 C18875 cpd20137 MNXM65000 Noviflumuron Noviflumuron C17H6Cl2F9N2O3 528 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C([N-]C(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)OC([CH](C(F)(F)F)F)(F)F YTYGAJLZOJPJGH-UHFFFAOYSA-M 39386 InChI=1S/C17H7Cl2F9N2O3/c18-5-4-8(29-15(32)30-13(31)9-6(20)2-1-3-7(9)21)11(22)10(19)12(5)33-17(27,28)14(23)16(24,25)26/h1-4,14H,(H2,29,30,31,32)/p-1 C18876 cpd20138 MNXM725094 Oryzalin Oryzalin C12H18N4O6S 346 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCN(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)CCC UNAHYJYOSSSJHH-UHFFFAOYSA-N 73163 InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22) C18877 cpd20139 MNXM65930 Oxabetrinil Oxabetrinil C12H12N2O3 232 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#C/C(=N/OCC1OCCO1)/c1ccccc1 WFVUIONFJOAYPK-KAMYIIQDSA-N 82027 InChI=1S/C12H12N2O3/c13-8-11(10-4-2-1-3-5-10)14-17-9-12-15-6-7-16-12/h1-5,12H,6-7,9H2/b14-11- C18878 cpd20140 MNXM159127 Oxine-copper Oxine-copper C18H12CuN2O2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cccc2c1nccc2.Oc1cccc2c1nccc2.[Cu] YXLXNENXOJSQEI-UHFFFAOYSA-L 82028 InChI=1S/2C9H7NO.Cu/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;/h2*1-6,11H;/q;;+2/p-2 C18879 cpd20141 MNXM76942 Piperonyl butoxide Piperonyl butoxide C19H30O5 338 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCOCCOCCOCc1cc2OCOc2cc1CCC FIPWRIJSWJWJAI-UHFFFAOYSA-N 32687 InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3 C18880 cpd20142 MNXM725104 Oxyfluorfen Oxyfluorfen C15H11ClF3NO4 361 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F OQMBBFQZGJFLBU-UHFFFAOYSA-N 82029 InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3 C18881 cpd20143 MNXM73205 Pentanochlor Pentanochlor C13H18ClNO 239 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC[CH](C(=O)Nc1ccc(c(c1)Cl)C)C WGVWLKXZBUVUAM-UHFFFAOYSA-N 82030 InChI=1S/C13H18ClNO/c1-4-5-10(3)13(16)15-11-7-6-9(2)12(14)8-11/h6-8,10H,4-5H2,1-3H3,(H,15,16) C18882 cpd20144 MNXM78062 Primisulfuron Primisulfuron C14H8F4N4O7S 454 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C([N-]S(=O)(=O)c1ccccc1C(=O)[O-])Nc1nc(OC(F)F)cc(n1)OC(F)F ALYWHHKITFQRQR-UHFFFAOYSA-L 82031 InChI=1S/C14H10F4N4O7S/c15-11(16)28-8-5-9(29-12(17)18)20-13(19-8)21-14(25)22-30(26,27)7-4-2-1-3-6(7)10(23)24/h1-5,11-12H,(H3,19,20,21,22,23,24,25)/p-2 C18883 cpd20145 MNXM78118 Prodiamine Prodiamine C13H17F3N4O4 350 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCN(c1c(cc(c(c1N(=O)=O)N)C(F)(F)F)N(=O)=O)CCC RSVPPPHXAASNOL-UHFFFAOYSA-N 82032 InChI=1S/C13H17F3N4O4/c1-3-5-18(6-4-2)11-9(19(21)22)7-8(13(14,15)16)10(17)12(11)20(23)24/h7H,3-6,17H2,1-2H3 C18884 cpd20146 MNXM725336 Propamocarb Propamocarb C9H21N2O2 188 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCCOC(=O)NCCC[NH+](C)C WZZLDXDUQPOXNW-UHFFFAOYSA-O 82033 InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)/p+1 C18885 cpd20147 MNXM78202 Propaquizafop Propaquizafop C22H22ClN3O5 443 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C([C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C FROBCXTULYFHEJ-OAHLLOKOSA-N 82034 InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3/t15-/m1/s1 C18886 cpd20148 MNXM78215 Propham Propham C10H13NO2 179 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(OC(=O)Nc1ccccc1)C VXPLXMJHHKHSOA-UHFFFAOYSA-N 82035 InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12) C18887 cpd20149 MNXM78349 Prothioconazole Prothioconazole C14H15Cl2N3OS 343 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O MNHVNIJQQRJYDH-UHFFFAOYSA-N 82036;84008 InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21) C18888 cpd20150 MNXM79843 Pyrazosulfuron Pyrazosulfuron C12H12N6O7S 386 ModelSEED -2 1 0 null 0 10000000 10000000 null null null COc1cc(OC)nc(n1)NC(=O)[N-]S(=O)(=O)c1n(C)ncc1C(=O)[O-] FWKVSQJWVOFJQC-UHFFFAOYSA-L 82037 InChI=1S/C12H14N6O7S/c1-18-9(6(5-13-18)10(19)20)26(22,23)17-12(21)16-11-14-7(24-2)4-8(15-11)25-3/h4-5H,1-3H3,(H3,14,15,16,17,19,20,21)/p-2 C18889 cpd20151 MNXM79985 Pyriminobac Pyriminobac C16H16N3O6 347 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CO/N=C(/c1cccc(c1C(=O)[O-])Oc1nc(OC)cc(n1)OC)\C DEIKMOQTJBGGAX-DJKKODMXSA-M 82038 InChI=1S/C16H17N3O6/c1-9(19-24-4)10-6-5-7-11(14(10)15(20)21)25-16-17-12(22-2)8-13(18-16)23-3/h5-8H,1-4H3,(H,20,21)/p-1/b19-9+ C18890 cpd20152 MNXM725367 Quinmerac Quinmerac C11H7ClNO2 221 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Cc1cnc2c(c1)ccc(c2C(=O)[O-])Cl ALZOLUNSQWINIR-UHFFFAOYSA-M 84199;82039;84200 InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15)/p-1 C18891 cpd20153 MNXM80507 Quinoxyfen Quinoxyfen C15H8Cl2FNO 307 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl WRPIRSINYZBGPK-UHFFFAOYSA-N 82040 InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H C18892 cpd20154 MNXM32869 1-Methylseleno-N-acetyl-D-galactosamine 1-Methylseleno-N-acetyl-D-galactosamine C9H17NO5Se 298 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[Se][C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O AZZZNYGPGINRNT-ZEBDFXRSSA-N 5357685 77010 InChI=1S/C9H17NO5Se/c1-4(12)10-6-8(14)7(13)5(3-11)15-9(6)16-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7+,8-,9+/m1/s1 C18893 cpd20155 MNXM725442 Spinetoram Spinetoram C42H70NO10 747 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCO[C@H]1[C@@H](OC)[C@H](O[CH]2C[C@@H]3[C@@H](C2)[C@@H]2C=C4[CH]([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)O[C@H]2CC[C@@H]([C@H](O2)C)[NH+](C)C)O[C@H]([C@@H]1OC)C GOENIMGKWNZVDA-OAMCMWGQSA-O 82041 InChI=1S/C42H69NO10/c1-10-27-13-12-14-35(53-37-18-17-34(43(6)7)24(4)49-37)23(3)38(45)33-21-31-29(32(33)22-36(44)51-27)16-15-26-19-28(20-30(26)31)52-42-41(47-9)40(48-11-2)39(46-8)25(5)50-42/h21,23-32,34-35,37,39-42H,10-20,22H2,1-9H3/p+1/t23-,24-,25+,26-,27+,28?,29-,30-,31-,32?,34+,35+,37+,39+,40-,41-,42+/m1/s1 C18894 cpd20156 MNXM83048 Sulfometuron Sulfometuron C14H12N4O5S 350 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C([N-]S(=O)(=O)c1ccccc1C(=O)[O-])Nc1nc(C)cc(n1)C WLHPGISLYPKIEY-UHFFFAOYSA-L 82042 InChI=1S/C14H14N4O5S/c1-8-7-9(2)16-13(15-8)17-14(21)18-24(22,23)11-6-4-3-5-10(11)12(19)20/h3-7H,1-2H3,(H3,15,16,17,18,19,20,21)/p-2 C18895 cpd20157 MNXM83419 Tebutam Tebutam C15H23NO 233 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(N(C(=O)C(C)(C)C)Cc1ccccc1)C RJKCKKDSSSRYCB-UHFFFAOYSA-N 82043 InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 C18896 cpd20158 MNXM83463 Tecnazene Tecnazene C6HCl4NO2 259 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cc(Cl)c(c(c1Cl)N(=O)=O)Cl XQTLDIFVVHJORV-UHFFFAOYSA-N HMDB31808 82044 InChI=1S/C6HCl4NO2/c7-2-1-3(8)5(10)6(4(2)9)11(12)13/h1H C18897 cpd20159 MNXM87277 Tiocarbazil Tiocarbazil C16H25NOS 279 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH](N(C(=O)SCc1ccccc1)[CH](CC)C)C PHSUVQBHRAWOQD-UHFFFAOYSA-N 82045 InChI=1S/C16H25NOS/c1-5-13(3)17(14(4)6-2)16(18)19-12-15-10-8-7-9-11-15/h7-11,13-14H,5-6,12H2,1-4H3 C18898 cpd20160 MNXM725771 Tolylfluanid Tolylfluanid C10H13Cl2FN2O2S2 346 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F HYVWIQDYBVKITD-UHFFFAOYSA-N 75182 InChI=1S/C10H13Cl2FN2O2S2/c1-8-4-6-9(7-5-8)15(18-10(11,12)13)19(16,17)14(2)3/h4-7H,1-3H3 C18899 cpd20161 MNXM87764 Tribenuron Tribenuron C14H13N5O6S 381 ModelSEED -2 1 0 null 0 10000000 10000000 null null null COc1nc(C)nc(n1)N(C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)[O-])C VFKFTHKHPDXUHD-UHFFFAOYSA-L 83571;82046 InChI=1S/C14H15N5O6S/c1-8-15-12(17-13(16-8)25-3)19(2)14(22)18-26(23,24)10-7-5-4-6-9(10)11(20)21/h4-7H,1-3H3,(H2,18,20,21,22)/p-2 C18900 cpd20162 MNXM725816 Triflusulfuron-methyl Triflusulfuron-methyl C17H18F3N6O6S 492 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COC(=O)c1cccc(c1S(=O)(=O)[N-]C(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C IMEVJVISCHQJRM-UHFFFAOYSA-M 82047 InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28)/p-1 C18901 cpd20163 MNXM19347 Methylselenic acid Methylselenic acid CH4O2Se 127 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[Se](=O)O UEQANLFPOFICBH-UHFFFAOYSA-M HMDB60489 5357694 77012 InChI=1S/CH4O2Se/c1-4(2)3/h1H3,(H,2,3)/p-1 C18902 cpd20164 MNXM89455 Zoxamide Zoxamide C14H16Cl3NO2 335 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC(C(=O)CCl)(NC(=O)c1cc(Cl)c(c(c1)Cl)C)C SOUGWDPPRBKJEX-UHFFFAOYSA-N 82853 InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) C18903 cpd20165 MNXM19348 Methylselenopyruvate Methylselenopyruvate C4H5O3Se 181 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(=O)C[Se]C KCHPIRYOQIGZLW-UHFFFAOYSA-M HMDB60490 82049 InChI=1S/C4H6O3Se/c1-8-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/p-1 C18904 cpd20166 MNXM61928 Methylselenocysteine Se-oxide Methylselenocysteine Se-oxide C4H9NO3Se 198 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[Se](=O)C[C@@H](C(=O)[O-])[NH3+] WEFKWJANOGARQD-BUKSALPDSA-N 82050 InChI=1S/C4H9NO3Se/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-,9?/m0/s1 C18905 cpd20167 MNXM40637 Aldoxycarb Aldoxycarb C7H14N2O4S 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNC(=O)O/N=C/C(S(=O)(=O)C)(C)C YRRKLBAKDXSTNC-WEVVVXLNSA-N 82051 InChI=1S/C7H14N2O4S/c1-7(2,14(4,11)12)5-9-13-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+ C18906 cpd20168 MNXM43448 Benodanil Benodanil C13H10INO 323 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(c1ccccc1I)Nc1ccccc1 LJOZMWRYMKECFF-UHFFFAOYSA-N 82052 InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) C18907 cpd20169 MNXM46330 Chloraniformethan Chloraniformethan C9H7Cl5N2O 334 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CN[CH](C(Cl)(Cl)Cl)Nc1ccc(c(c1)Cl)Cl REEFSLKDEDEWAO-UHFFFAOYSA-N 82053 InChI=1S/C9H7Cl5N2O/c10-6-2-1-5(3-7(6)11)16-8(15-4-17)9(12,13)14/h1-4,8,16H,(H,15,17) C18908 cpd20170 MNXM48282 Cyprofuram Cyprofuram C14H14ClNO3 279 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1OCC[CH]1N(C(=O)C1CC1)c1cccc(c1)Cl KRZUZYJEQBXUIN-UHFFFAOYSA-N 82054 InChI=1S/C14H14ClNO3/c15-10-2-1-3-11(8-10)16(13(17)9-4-5-9)12-6-7-19-14(12)18/h1-3,8-9,12H,4-7H2 C18909 cpd20171 MNXM2583 (R)-4-Phosphopantoate (R)-4-Phosphopantoate C6H10O7P 228 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](C(COP(=O)([O-])[O-])(C)C)O SVZWVVFMSSSVKX-BYPYZUCNSA-K 61291;61294 InChI=1S/C6H13O7P/c1-6(2,4(7)5(8)9)3-13-14(10,11)12/h4,7H,3H2,1-2H3,(H,8,9)(H2,10,11,12)/p-3/t4-/m0/s1 C18911 CPD-12760 cpd20172 MNXM54043 Furmecyclox Furmecyclox C14H21NO3 251 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CON(C(=O)c1cc(oc1C)C)C1CCCCC1 QTDRLOKFLJJHTG-UHFFFAOYSA-N 82055 InChI=1S/C14H21NO3/c1-10-9-13(11(2)18-10)14(16)15(17-3)12-7-5-4-6-8-12/h9,12H,4-8H2,1-3H3 C18912 cpd20173 MNXM61247 Mebenil Mebenil C14H13NO 211 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(c1ccccc1C)Nc1ccccc1 MZNCVTCEYXDDIS-UHFFFAOYSA-N 82056 InChI=1S/C14H13NO/c1-11-7-5-6-10-13(11)14(16)15-12-8-3-2-4-9-12/h2-10H,1H3,(H,15,16) C18913 cpd20174 MNXM79798 Pyracarbolid Pyracarbolid C13H15NO2 217 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(C1=C(C)OCCC1)Nc1ccccc1 YPCALTGLHFLNGA-UHFFFAOYSA-N 82057 InChI=1S/C13H15NO2/c1-10-12(8-5-9-16-10)13(15)14-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,14,15) C18914 cpd20175 MNXM81413 Salicylanilide Salicylanilide C13H11NO2 213 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(c1ccccc1O)Nc1ccccc1 WKEDVNSFRWHDNR-UHFFFAOYSA-N 239133 InChI=1S/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16) C18915 cpd20176 MNXM87819 Trichlamide Trichlamide C13H16Cl3NO3 339 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCO[CH](C(Cl)(Cl)Cl)NC(=O)c1ccccc1O NHTFLYKPEGXOAN-UHFFFAOYSA-N 82058 InChI=1S/C13H16Cl3NO3/c1-2-3-8-20-12(13(14,15)16)17-11(19)9-6-4-5-7-10(9)18/h4-7,12,18H,2-3,8H2,1H3,(H,17,19) C18916 cpd20177 MNXM48265 Cypendazole Cypendazole C16H19N5O3 329 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#CCCCCCNC(=O)n1/c(=N/C(=O)OC)/[nH]c2c1cccc2 MKZGVGOBXZJKGV-UHFFFAOYSA-N 82059 InChI=1S/C16H19N5O3/c1-24-16(23)20-14-19-12-8-4-5-9-13(12)21(14)15(22)18-11-7-3-2-6-10-17/h4-5,8-9H,2-3,6-7,11H2,1H3,(H,18,22)(H,19,20,23) C18917 cpd20178 MNXM87064 Thiophanate Thiophanate C14H18N4O4S2 370 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC YFNCATAIYKQPOO-UHFFFAOYSA-N 82060 InChI=1S/C14H18N4O4S2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24) C18918 cpd20179 MNXM54037 Furconazole-cis Furconazole-cis C15H14Cl2F3N3O2 395 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(c(c1)Cl)[C@]1(CC[C@@H](O1)OCC(F)(F)F)Cn1cncn1 ULCWZQJLFZEXCS-KGLIPLIRSA-N 82061 InChI=1S/C15H14Cl2F3N3O2/c16-10-1-2-11(12(17)5-10)14(6-23-9-21-8-22-23)4-3-13(25-14)24-7-15(18,19)20/h1-2,5,8-9,13H,3-4,6-7H2/t13-,14+/m1/s1 C18919 cpd20180 MNXM53641 Fluoromidine Fluoromidine C7H3ClF3N3 221 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cnc2c(c1)nc([nH]2)C(F)(F)F QJYOCYOOZHULNN-UHFFFAOYSA-N 82062 InChI=1S/C7H3ClF3N3/c8-3-1-4-5(12-2-3)14-6(13-4)7(9,10)11/h1-2H,(H,12,13,14) C18920 cpd20181 MNXM62696 Myclozolin Myclozolin C12H11Cl2NO4 303 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COCC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl FTCOKXNKPOUEFH-UHFFFAOYSA-N 82063 InChI=1S/C12H11Cl2NO4/c1-12(6-18-2)10(16)15(11(17)19-12)9-4-7(13)3-8(14)5-9/h3-5H,6H2,1-2H3 C18921 cpd20182 MNXM51050 Dinocton 6 Dinocton 6 C16H22N2O7 354 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)Oc1c(CCCCCC(C)C)cc(cc1N(=O)=O)N(=O)=O ODOSVAWLEGXOPB-UHFFFAOYSA-N 82064 InChI=1S/C16H22N2O7/c1-11(2)7-5-4-6-8-12-9-13(17(20)21)10-14(18(22)23)15(12)25-16(19)24-3/h9-11H,4-8H2,1-3H3 C18922 cpd20183 MNXM45490 Carbamorph Carbamorph C8H16N2OS2 220 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN(C(=S)SCN1CCOCC1)C MPKTWNYCNKUVKZ-UHFFFAOYSA-N 82065 InChI=1S/C8H16N2OS2/c1-9(2)8(12)13-7-10-3-5-11-6-4-10/h3-7H2,1-2H3 C18923 cpd20184 MNXM43458 Benquinox Benquinox C13H11N3O2 241 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O/N=C/1\C=C/C(=N/NC(=O)c2ccccc2)/C=C1 MQIVNMHALJNFMG-ILYHAJGMSA-N 82066 InChI=1S/C13H11N3O2/c17-13(10-4-2-1-3-5-10)15-14-11-6-8-12(16-18)9-7-11/h1-9,18H,(H,15,17)/b14-11-,16-12+ C18924 cpd20185 MNXM51303 Ditalimfos Ditalimfos C12H14NO4PS 299 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(N1C(=O)c2c(C1=O)cccc2)OCC MTBZIGHNGSTDJV-UHFFFAOYSA-N 82067 InChI=1S/C12H14NO4PS/c1-3-16-18(19,17-4-2)13-11(14)9-7-5-6-8-10(9)12(13)15/h5-8H,3-4H2,1-2H3 C18925 cpd20186 MNXM75072 Phosdiphen Phosdiphen C14H11Cl4O4P 414 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=O)(Oc1ccc(cc1Cl)Cl)Oc1ccc(cc1Cl)Cl HEMINMLPKZELPP-UHFFFAOYSA-N 82068 InChI=1S/C14H11Cl4O4P/c1-2-20-23(19,21-13-5-3-9(15)7-11(13)17)22-14-6-4-10(16)8-12(14)18/h3-8H,2H2,1H3 C18926 cpd20187 MNXM87720 Triamiphos Triamiphos C12H19N6OP 294 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1nc(nn1P(=O)(N(C)C)N(C)C)c1ccccc1 BABJTMNVJXLAEX-UHFFFAOYSA-N 82069 InChI=1S/C12H19N6OP/c1-16(2)20(19,17(3)4)18-12(13)14-11(15-18)10-8-6-5-7-9-10/h5-9H,1-4H3,(H2,13,14,15) C18927 cpd20188 MNXM50529 Dichlozoline Dichlozoline C11H9Cl2NO3 273 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cc(Cl)cc(c1)N1C(=O)OC(C1=O)(C)C JDZSMXLTQNHBRF-UHFFFAOYSA-N 82070 InChI=1S/C11H9Cl2NO3/c1-11(2)9(15)14(10(16)17-11)8-4-6(12)3-7(13)5-8/h3-5H,1-2H3 C18928 cpd20189 MNXM51601 Drazoxolon Drazoxolon C10H8ClN3O2 237 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1ON=C(/C/1=N/Nc1ccccc1Cl)C OOTHTARUZHONSW-LCYFTJDESA-N 82071 InChI=1S/C10H8ClN3O2/c1-6-9(10(15)16-14-6)13-12-8-5-3-2-4-7(8)11/h2-5,12H,1H3/b13-9- C18929 cpd20190 MNXM44998 Buthiobate Buthiobate C21H28N2S2 372 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCS/C(=N\c1cccnc1)/SCc1ccc(cc1)C(C)(C)C ZZVVDIVWGXTDRQ-BSYVCWPDSA-N 82072 InChI=1S/C21H28N2S2/c1-5-6-14-24-20(23-19-8-7-13-22-15-19)25-16-17-9-11-18(12-10-17)21(2,3)4/h7-13,15H,5-6,14,16H2,1-4H3/b23-20+ C18930 CPD-9542 cpd20191 MNXM79890 Pyridinitril Pyridinitril C13H5Cl2N3 273 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#Cc1c(Cl)nc(c(c1c1ccccc1)C#N)Cl OVZITGHGWBXFEA-UHFFFAOYSA-N 82073 InChI=1S/C13H5Cl2N3/c14-12-9(6-16)11(8-4-2-1-3-5-8)10(7-17)13(15)18-12/h1-5H C18931 cpd20192 MNXM87727 Triarimol Triarimol C17H12Cl2N2O 330 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(c(c1)Cl)C(c1cncnc1)(c1ccccc1)O MYUPFXPCYUISAG-UHFFFAOYSA-N 133643;82074 InChI=1S/C17H12Cl2N2O/c18-14-6-7-15(16(19)8-14)17(22,12-4-2-1-3-5-12)13-9-20-11-21-10-13/h1-11,22H C18932 cpd20193 MNXM12994 Chloranil Chloranil C6Cl4O2 244 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC1=C(Cl)C(=O)C(=C(C1=O)Cl)Cl UGNWTBMOAKPKBL-UHFFFAOYSA-N 36703 InChI=1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11 C18933 cpd20194 MNXM61988 Metsulfovax Metsulfovax C12H12N2OS 232 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1nc(c(s1)C(=O)Nc1ccccc1)C UDSJPFPDKCMYBD-UHFFFAOYSA-N 82075 InChI=1S/C12H12N2OS/c1-8-11(16-9(2)13-8)12(15)14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,14,15) C18934 cpd20195 MNXM42138 Anilazine Anilazine C9H5Cl3N4 274 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1nc(nc(n1)Cl)Nc1ccccc1Cl IMHBYKMAHXWHRP-UHFFFAOYSA-N 82076 InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16) C18935 cpd20196 MNXM46523 Chlorquinox Chlorquinox C8H2Cl4N2 266 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1c(Cl)c(Cl)c(c2c1nccn2)Cl NHTGQOXRZFUGJX-UHFFFAOYSA-N 82077 InChI=1S/C8H2Cl4N2/c9-3-4(10)6(12)8-7(5(3)11)13-1-2-14-8/h1-2H C18936 cpd20197 MNXM53182 Fenaminosulf Fenaminosulf C8H10N3NaO3S 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN(c1ccc(cc1)/N=N/S(=O)(=O)[O-])C.[Na] IWDQPCIQCXRBQP-UHFFFAOYSA-M 82078 InChI=1S/C8H11N3O3S.Na/c1-11(2)8-5-3-7(4-6-8)9-10-15(12,13)14;/h3-6H,1-2H3,(H,12,13,14);/q;+1/p-1 C18937 cpd20198 MNXM53215 Fenitropan Fenitropan C13H14NO6 280 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=O)O[C@H]([C-](N(=O)=O)COC(=O)C)c1ccccc1 DZYGKMMOPLCUBT-ZDUSSCGKSA-N 82079 InChI=1S/C13H14NO6/c1-9(15)19-8-12(14(17)18)13(20-10(2)16)11-6-4-3-5-7-11/h3-7,13H,8H2,1-2H3/q-1/t13-/m0/s1 C18938 cpd20199 MNXM53654 Fluotrimazole Fluotrimazole C22H16F3N3 379 ModelSEED 0 1 0 null 0 10000000 10000000 null null null FC(c1cccc(c1)C(n1cncn1)(c1ccccc1)c1ccccc1)(F)F LXMQMMSGERCRSU-UHFFFAOYSA-N 82080 InChI=1S/C22H16F3N3/c23-22(24,25)20-13-7-12-19(14-20)21(28-16-26-15-27-28,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16H C18939 cpd20200 MNXM55482 Glyodin Glyodin C22H44N2O2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C.CCCCCCCCCCCCCCCCCC1=[NH+]CCN1 DYMNZCGFRHLNMT-UHFFFAOYSA-N 82081 InChI=1S/C20H40N2.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21-18-19-22-20;1-2(3)4/h2-19H2,1H3,(H,21,22);1H3,(H,3,4) C18940 cpd20201 MNXM55835 Halacrinate Halacrinate C12H7BrClNO2 312 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC(=O)Oc1c(Br)cc(c2c1nccc2)Cl YDNLKBDXQCHOTH-UHFFFAOYSA-N 82082 InChI=1S/C12H7BrClNO2/c1-2-10(16)17-12-8(13)6-9(14)7-4-3-5-15-11(7)12/h2-6H,1H2 C18941 cpd20202 MNXM61256 Mecarbinzid Mecarbinzid C13H16N4O3S 308 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCCNC(=O)n1/c(=N\C(=O)OC)/[nH]c2c1cccc2 ZCAHBOURBFRXOT-UHFFFAOYSA-N 82083 InChI=1S/C13H16N4O3S/c1-20-13(19)16-11-15-9-5-3-4-6-10(9)17(11)12(18)14-7-8-21-2/h3-6H,7-8H2,1-2H3,(H,14,18)(H,15,16,19) C18942 cpd20203 MNXM78348 Prothiocarb Prothiocarb C8H19N2OS 190 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCSC(=O)NCCC[NH+](C)C YRRBXJLFCBCKNW-UHFFFAOYSA-O 82084 InChI=1S/C8H18N2OS/c1-4-12-8(11)9-6-5-7-10(2)3/h4-7H2,1-3H3,(H,9,11)/p+1 C18943 cpd20204 MNXM80433 Quinacetol sulfate Quinacetol sulfate C22H20N2O8S 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)[O-].CC(=O)c1ccc(c2c1cccn2)O.CC(=O)c1ccc(c2c1cccn2)O CDEWHBGYSWJUFP-UHFFFAOYSA-N 82085 InChI=1S/2C11H9NO2.H2O4S/c2*1-7(13)8-4-5-10(14)11-9(8)3-2-6-12-11;1-5(2,3)4/h2*2-6,14H,1H3;(H2,1,2,3,4) C18944 cpd20205 MNXM86967 Thicyofen Thicyofen C8H5ClN2OS2 244 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#Cc1c(sc(c1Cl)C#N)S(=O)CC GNOOAFGERMHQJE-UHFFFAOYSA-N 82086 InChI=1S/C8H5ClN2OS2/c1-2-14(12)8-5(3-10)7(9)6(4-11)13-8/h2H2,1H3 C18945 cpd20206 MNXM87078 Thioquinox Thioquinox C9H4N2S3 236 ModelSEED 0 1 0 null 0 10000000 10000000 null null null S=c1sc2c(s1)nc1c(n2)cccc1 ILERPRJWJPJZDN-UHFFFAOYSA-N 38822 InChI=1S/C9H4N2S3/c12-9-13-7-8(14-9)11-6-4-2-1-3-5(6)10-7/h1-4H C18946 cpd20207 MNXM40872 Allyxycarb Allyxycarb C16H22N2O2 274 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CCN(c1c(C)cc(cc1C)OC(=O)NC)CC=C FBEHFRAORPEGFH-UHFFFAOYSA-N 82087 InChI=1S/C16H22N2O2/c1-6-8-18(9-7-2)15-12(3)10-14(11-13(15)4)20-16(19)17-5/h6-7,10-11H,1-2,8-9H2,3-5H3,(H,17,19) C18947 cpd20208 MNXM44893 Bufencarb Bufencarb C26H38N2O4 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNC(=O)Oc1cccc(c1)C(CC)CC.CCC[CH](c1cccc(c1)OC(=O)NC)C MYTVVMGUDBRCDJ-UHFFFAOYSA-N 82088 InChI=1S/2C13H19NO2/c1-4-6-10(2)11-7-5-8-12(9-11)16-13(15)14-3;1-4-10(5-2)11-7-6-8-12(9-11)16-13(15)14-3/h5,7-10H,4,6H2,1-3H3,(H,14,15);6-10H,4-5H2,1-3H3,(H,14,15) C18948 cpd20209 MNXM44952 Butacarb Butacarb C16H25NO2 263 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNC(=O)Oc1cc(cc(c1)C(C)(C)C)C(C)(C)C SLZWBCGZQRRUNG-UHFFFAOYSA-N 82089 InChI=1S/C16H25NO2/c1-15(2,3)11-8-12(16(4,5)6)10-13(9-11)19-14(18)17-7/h8-10H,1-7H3,(H,17,18) C18949 cpd20210 MNXM45497 Carbanolate Carbanolate C10H12ClNO2 213 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNC(=O)Oc1ccc(c(c1Cl)C)C FNAAOMSRAVKQGQ-UHFFFAOYSA-N 82090 InChI=1S/C10H12ClNO2/c1-6-4-5-8(9(11)7(6)2)14-10(13)12-3/h4-5H,1-3H3,(H,12,13) C18950 cpd20211 MNXM47257 Cloethocarb Cloethocarb C11H14ClNO4 259 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNC(=O)Oc1ccccc1O[CH](CCl)OC PITWUHDDNUVBPT-UHFFFAOYSA-N 82091 InChI=1S/C11H14ClNO4/c1-13-11(14)17-9-6-4-3-5-8(9)16-10(7-12)15-2/h3-6,10H,7H2,1-2H3,(H,13,14) C18951 cpd20212 MNXM61996 Mexacarbate Mexacarbate C12H18N2O2 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C YNEVBPNZHBAYOA-UHFFFAOYSA-N 82092 InChI=1S/C12H18N2O2/c1-8-6-10(16-12(15)13-3)7-9(2)11(8)14(4)5/h6-7H,1-5H3,(H,13,15) C18952 cpd20213 MNXM51101 Dioxacarb Dioxacarb C11H13NO4 223 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNC(=O)Oc1ccccc1C1OCCO1 SDKQRNRRDYRQKY-UHFFFAOYSA-N 82093 InChI=1S/C11H13NO4/c1-12-11(13)16-9-5-3-2-4-8(9)10-14-6-7-15-10/h2-5,10H,6-7H2,1H3,(H,12,13) C18953 cpd20214 MNXM64705 Nitrilacarb Nitrilacarb C9H15N3O2 197 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNC(=O)O/N=C/C(CCC#N)(C)C FWISWWONCDDGEX-KPKJPENVSA-N 82094 InChI=1S/C9H15N3O2/c1-9(2,5-4-6-10)7-12-14-8(13)11-3/h7H,4-5H2,1-3H3,(H,11,13)/b12-7+ C18954 cpd20215 MNXM78154 Promacyl Promacyl C16H23NO3 277 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCC(=O)CNC(=O)Oc1cc(C)cc(c1)C(C)C GGRLUNQHANDPSC-UHFFFAOYSA-N 82095 InChI=1S/C16H23NO3/c1-5-6-14(18)10-17-16(19)20-15-8-12(4)7-13(9-15)11(2)3/h7-9,11H,5-6,10H2,1-4H3,(H,17,19) C18955 cpd20216 MNXM78156 Promecarb Promecarb C12H17NO2 207 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNC(=O)Oc1cc(C)cc(c1)C(C)C DTAPQAJKAFRNJB-UHFFFAOYSA-N 82096 InChI=1S/C12H17NO2/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4/h5-8H,1-4H3,(H,13,14) C18956 cpd20217 MNXM34391 2,3,5-Trimethacarb 2,3,5-Trimethacarb C11H15NO2 193 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNC(=O)Oc1cc(C)cc(c1C)C NYOKZHDTNBDPOB-UHFFFAOYSA-N 38893 InChI=1S/C11H15NO2/c1-7-5-8(2)9(3)10(6-7)14-11(13)12-4/h5-6H,1-4H3,(H,12,13) C18957 cpd20218 MNXM44765 Bromocyclen Bromocyclen C8H5BrCl6 391 ModelSEED 0 1 0 null 0 10000000 10000000 null null null BrC[CH]1CC2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl DAASOABUJRMZAD-UHFFFAOYSA-N 82097 InChI=1S/C8H5BrCl6/c9-2-3-1-6(12)4(10)5(11)7(3,13)8(6,14)15/h3H,1-2H2 C18958 cpd20219 MNXM46336 Chlorbicyclen Chlorbicyclen C9H6Cl8 394 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC[CH]1[CH](CCl)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl FUZORIOHZSVKAW-UHFFFAOYSA-N 82098 InChI=1S/C9H6Cl8/c10-1-3-4(2-11)8(15)6(13)5(12)7(3,14)9(8,16)17/h3-4H,1-2H2 C18959 cpd20220 MNXM57823 Isobenzan Isobenzan C9H4Cl8O 408 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cl[CH]1O[CH]([CH]2[CH]1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl)Cl LRWHHSXTGZSMSN-UHFFFAOYSA-N 82099 InChI=1S/C9H4Cl8O/c10-3-4(11)8(15)2-1(5(12)18-6(2)13)7(3,14)9(8,16)17/h1-2,5-6H C18960 cpd20221 MNXM57918 Isodrin Isodrin C12H8Cl6 362 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC1=C(Cl)[C@@]2(C([C@]1(Cl)[C@@H]1[C@H]2[C@H]2C[C@H]1C=C2)(Cl)Cl)Cl QBYJBZPUGVGKQQ-KCHUEWMZSA-N 82100 InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5-,6-,7+,10+,11+/m1/s1 C18961 cpd20222 MNXM59010 Kelevan Kelevan C17H12Cl10O4 630 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOC(=O)CCC(=O)CC1(O)C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl POSKOXIJDWDKPH-UHFFFAOYSA-N 82101 InChI=1S/C17H12Cl10O4/c1-2-31-7(29)4-3-6(28)5-8(30)9(18)11(20)13(22)10(8,19)14(23)12(9,21)15(11,24)17(26,27)16(13,14)25/h30H,2-5H2,1H3 C18962 cpd20223 MNXM41770 Amidithion Amidithion C7H16NO4PS2 273 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COCCNC(=O)CSP(=S)(OC)OC GDTZUQIYUMGJRT-UHFFFAOYSA-N 82102 InChI=1S/C7H16NO4PS2/c1-10-5-4-8-7(9)6-15-13(14,11-2)12-3/h4-6H2,1-3H3,(H,8,9) C18963 cpd20224 MNXM42921 Athidathion Athidathion C8H15N2O4PS3 330 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(SCn1nc(sc1=O)OC)OCC QAOFKYGUSMPWNY-UHFFFAOYSA-N 82103 InChI=1S/C8H15N2O4PS3/c1-4-13-15(16,14-5-2)17-6-10-8(11)18-7(9-10)12-3/h4-6H2,1-3H3 C18964 cpd20225 MNXM44773 Bromofos Bromofos C8H8BrCl2O3PS 365 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COP(=S)(Oc1cc(Cl)c(cc1Cl)Br)OC NYQDCVLCJXRDSK-UHFFFAOYSA-N 82104 InChI=1S/C8H8BrCl2O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3 C18965 cpd20226 MNXM44787 Bromophos-ethyl Bromophos-ethyl C10H12BrCl2O3PS 393 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(Oc1cc(Cl)c(cc1Cl)Br)OCC KWGUFOITWDSNQY-UHFFFAOYSA-N 82105 InChI=1S/C10H12BrCl2O3PS/c1-3-14-17(18,15-4-2)16-10-6-8(12)7(11)5-9(10)13/h5-6H,3-4H2,1-2H3 C18966 cpd20227 MNXM45010 Butonate Butonate C8H14Cl3O5P 326 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCC(=O)O[CH](P(=O)(OC)OC)C(Cl)(Cl)Cl BKAQXYNWONVOAX-UHFFFAOYSA-N 82106 InChI=1S/C8H14Cl3O5P/c1-4-5-6(12)16-7(8(9,10)11)17(13,14-2)15-3/h7H,4-5H2,1-3H3 C18967 cpd20228 MNXM45603 Carbophenothion Carbophenothion C11H16ClO2PS3 342 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(OCC)SCSc1ccc(cc1)Cl VEDTXTNSFWUXGQ-UHFFFAOYSA-N 82107 InChI=1S/C11H16ClO2PS3/c1-3-13-15(16,14-4-2)18-9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3 C18968 cpd20229 MNXM46511 Chlorphoxim Chlorphoxim C12H14ClN2O3PS 332 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(O/N=C(/c1ccccc1Cl)\C#N)OCC GQKRUMZWUHSLJF-NTCAYCPXSA-N 82108 InChI=1S/C12H14ClN2O3PS/c1-3-16-19(20,17-4-2)18-15-12(9-14)10-7-5-6-8-11(10)13/h5-8H,3-4H2,1-2H3/b15-12+ C18969 cpd20230 MNXM46528 Chlorthiophos Chlorthiophos C11H15Cl2O3PS2 360 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(Oc1cc(Cl)c(cc1Cl)SC)OCC JAZJVWLGNLCNDD-UHFFFAOYSA-N 82109 InChI=1S/C11H15Cl2O3PS2/c1-4-14-17(18,15-5-2)16-10-6-9(13)11(19-3)7-8(10)12/h6-7H,4-5H2,1-3H3 C18970 cpd20231 MNXM47831 Crotoxyphos Crotoxyphos C14H19O6P 314 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COP(=O)(O/C(=C/C(=O)O[CH](c1ccccc1)C)/C)OC XXXSILNSXNPGKG-ZHACJKMWSA-N 82110 InChI=1S/C14H19O6P/c1-11(20-21(16,17-3)18-4)10-14(15)19-12(2)13-8-6-5-7-9-13/h5-10,12H,1-4H3/b11-10+ C18971 cpd20232 MNXM47839 Crufomate Crufomate C12H19ClNO3P 291 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC BOFHKBLZOYVHSI-UHFFFAOYSA-N 82111 InChI=1S/C12H19ClNO3P/c1-12(2,3)9-6-7-11(10(13)8-9)17-18(15,14-4)16-5/h6-8H,1-5H3,(H,14,15) C18972 cpd20233 MNXM47971 Cyanofenphos Cyanofenphos C15H14NO2PS 303 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(c1ccccc1)Oc1ccc(cc1)C#N LRNJHZNPJSPMGK-UHFFFAOYSA-N 82112 InChI=1S/C15H14NO2PS/c1-2-17-19(20,15-6-4-3-5-7-15)18-14-10-8-13(12-16)9-11-14/h3-11H,2H2,1H3 C18973 cpd20234 MNXM47982 Cyanthoate Cyanthoate C10H19N2O4PS 294 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=O)(OCC)SCC(=O)NC(C#N)(C)C TWDJIKFUVRYBJF-UHFFFAOYSA-N 82113 InChI=1S/C10H19N2O4PS/c1-5-15-17(14,16-6-2)18-7-9(13)12-10(3,4)8-11/h5-7H2,1-4H3,(H,12,13) C18974 cpd20235 MNXM49012 Demephion-O Demephion-O C5H13O3PS2 216 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCCOP(=S)(OC)OC IATBEFPCSHFQJS-UHFFFAOYSA-N 82114 InChI=1S/C5H13O3PS2/c1-6-9(10,7-2)8-4-5-11-3/h4-5H2,1-3H3 C18975 cpd20236 MNXM49013 Demephion-S Demephion-S C5H13O3PS2 216 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCCSP(=O)(OC)OC PSTWJANBJOHFQJ-UHFFFAOYSA-N 82115 InChI=1S/C5H13O3PS2/c1-7-9(6,8-2)11-5-4-10-3/h4-5H2,1-3H3 C18976 cpd20237 MNXM17206 Demeton-O Demeton-O C8H19O3PS2 258 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCSCCOP(=S)(OCC)OCC DGLIBALSRMUQDD-UHFFFAOYSA-N 82116 InChI=1S/C8H19O3PS2/c1-4-9-12(13,10-5-2)11-7-8-14-6-3/h4-8H2,1-3H3 C18977 cpd20238 MNXM49027 Demeton-S Demeton-S C8H19O3PS2 258 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCSCCSP(=O)(OCC)OCC GRPRVIYRYGLIJU-UHFFFAOYSA-N 82117 InChI=1S/C8H19O3PS2/c1-4-10-12(9,11-5-2)14-8-7-13-6-3/h4-8H2,1-3H3 C18978 cpd20239 MNXM49029 Demeton-S-methylsulphon Demeton-S-methylsulphon C6H15O5PS2 262 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COP(=O)(SCCS(=O)(=O)CC)OC PZIRJMYRYORVIT-UHFFFAOYSA-N 82118 InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3 C18979 cpd20240 MNXM50921 Dimefox Dimefox C4H12FN2OP 154 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN(P(=O)(N(C)C)F)C PGJBQBDNXAZHBP-UHFFFAOYSA-N 82119 InChI=1S/C4H12FN2OP/c1-6(2)9(5,8)7(3)4/h1-4H3 C18980 cpd20241 MNXM81426 Salithion Salithion C8H9O3PS 216 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COP1(=S)OCc2c(O1)cccc2 OUNSASXJZHBGAI-UHFFFAOYSA-N 82120 InChI=1S/C8H9O3PS/c1-9-12(13)10-6-7-4-2-3-5-8(7)11-12/h2-5H,6H2,1H3 C18981 cpd20242 MNXM52072 Endothion Endothion C9H13O6PS 280 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1coc(cc1=O)CSP(=O)(OC)OC YCAGGFXSFQFVQL-UHFFFAOYSA-N 82121 InChI=1S/C9H13O6PS/c1-12-9-5-15-7(4-8(9)10)6-17-16(11,13-2)14-3/h4-5H,6H2,1-3H3 C18982 cpd20243 MNXM52717 Ethoate-methyl Ethoate-methyl C6H14NO3PS2 243 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCNC(=O)CSP(=S)(OC)OC DICRHEJCQXFJBY-UHFFFAOYSA-N 82122 InChI=1S/C6H14NO3PS2/c1-4-7-6(8)5-13-11(12,9-2)10-3/h4-5H2,1-3H3,(H,7,8) C18983 cpd20244 MNXM66133 Oxydeprofos Oxydeprofos C7H17O4PS2 260 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCS(=O)C[CH](SP(=O)(OC)OC)C JAYZFNIOOYPIAH-UHFFFAOYSA-N 82123 InChI=1S/C7H17O4PS2/c1-5-14(9)6-7(2)13-12(8,10-3)11-4/h7H,5-6H2,1-4H3 C18984 cpd20245 MNXM52888 Etrimfos Etrimfos C10H17N2O4PS 292 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOc1cc(nc(n1)CC)OP(=S)(OC)OC FGIWFCGDPUIBEZ-UHFFFAOYSA-N HMDB31783 82124 InChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3 C18985 cpd20246 MNXM53197 Fenchlorphos Fenchlorphos C8H8Cl3O3PS 320 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC JHJOOSLFWRRSGU-UHFFFAOYSA-N 82125 InChI=1S/C8H8Cl3O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3 C18986 cpd20247 MNXM53750 Fonofos Fonofos C10H15OPS2 246 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCP(=S)(Sc1ccccc1)OCC KVGLBTYUCJYMND-UHFFFAOYSA-N 38689 InChI=1S/C10H15OPS2/c1-3-11-12(13,4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3 C18987 cpd20248 MNXM53790 Formothion Formothion C6H12NO4PS2 257 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COP(=S)(SCC(=O)N(C=O)C)OC AIKKULXCBHRFOS-UHFFFAOYSA-N 82126 InChI=1S/C6H12NO4PS2/c1-7(5-8)6(9)4-14-12(13,10-2)11-3/h5H,4H2,1-3H3 C18988 cpd20249 MNXM53842 Fosmethilan Fosmethilan C13H19ClNO3PS2 367 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCC(=O)N(c1ccccc1Cl)CSP(=S)(OC)OC MVBGKYGTNGPFHT-UHFFFAOYSA-N 82127 InChI=1S/C13H19ClNO3PS2/c1-4-7-13(16)15(10-21-19(20,17-2)18-3)12-9-6-5-8-11(12)14/h5-6,8-9H,4,7,10H2,1-3H3 C18989 cpd20250 MNXM159230 PB1-F2 PB1-F2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 82128 cpd20251 MNXM78339 Protein P Protein P null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 82129 C18991 cpd20252 MNXM722494 Vinylidene chloride-vinyl chloride copolymer Vinylidene chloride-vinyl chloride copolymer C4H5Cl3 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC(=C)Cl.ClC=C DHZSIQDUYCWNSB-UHFFFAOYSA-N 82130 InChI=1S/C2H2Cl2.C2H3Cl/c1-2(3)4;1-2-3/h1H2;2H,1H2 C18992 cpd20253 MNXM34574 2,5-Xylidine 2,5-Xylidine C8H11N 121 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1ccc(c(c1)N)C VOWZNBNDMFLQGM-UHFFFAOYSA-N 518305;46536 InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3 C18993 cpd20254 MNXM39982 Accessory protein p12I Accessory protein p12I null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C18994 cpd20255 MNXM66271 P13 protein P13 protein null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C18995 cpd20256 MNXM39983 Accessory protein p30II Accessory protein p30II null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C18996 cpd20257 MNXM12779 Protein C Protein C null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 82131 C18997 Protein-C cpd20258 MNXM64849 Non-structural protein V Non-structural protein V null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 82132 C18998 cpd20259 MNXM53851 Fosthietan Fosthietan C6H12NO3PS2 241 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=O)(N=C1SCS1)OCC RHJOIOVESMTJEK-UHFFFAOYSA-N 82133 InChI=1S/C6H12NO3PS2/c1-3-9-11(8,10-4-2)7-6-12-5-13-6/h3-5H2,1-2H3 C18999 cpd20260 MNXM57699 IPSP IPSP C9H21O3PS3 304 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCS(=O)CSP(=S)(OC(C)C)OC(C)C KOTOUBGHZHWCCJ-UHFFFAOYSA-N 82134 InChI=1S/C9H21O3PS3/c1-6-16(10)7-15-13(14,11-8(2)3)12-9(4)5/h8-9H,6-7H2,1-5H3 C19000 cpd20261 MNXM57774 Isazofos Isazofos C9H17ClN3O3PS 313 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC XRHGWAGWAHHFLF-UHFFFAOYSA-N 82135 InChI=1S/C9H17ClN3O3PS/c1-5-14-17(18,15-6-2)16-9-11-8(10)13(12-9)7(3)4/h7H,5-6H2,1-4H3 C19001 cpd20262 MNXM57594 Iodofenphos Iodofenphos C8H8Cl2IO3PS 412 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COP(=S)(Oc1cc(Cl)c(cc1Cl)I)OC LFVLUOAHQIVABZ-UHFFFAOYSA-N 82136 InChI=1S/C8H8Cl2IO3PS/c1-12-15(16,13-2)14-8-4-5(9)7(11)3-6(8)10/h3-4H,1-2H3 C19002 cpd20263 MNXM59906 Leptophos Leptophos C13H10BrCl2O3PS 427 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COP(=S)(Oc1cc(Cl)c(cc1Cl)Br)Oc1ccccc1 RKAPJVXLWIATOU-UHFFFAOYSA-N 82137 InChI=1S/C13H10BrCl2O3PS/c1-17-20(21,18-9-5-3-2-4-6-9)19-13-8-11(15)10(14)7-12(13)16/h2-8H,1H3 C19003 cpd20264 MNXM60843 Lythidathion Lythidathion C7H13N2O4PS3 316 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOc1nn(c(=O)s1)CSP(=S)(OC)OC FPMIAGPUNXEUCZ-UHFFFAOYSA-N 82138 InChI=1S/C7H13N2O4PS3/c1-4-13-6-8-9(7(10)17-6)5-16-14(15,11-2)12-3/h4-5H2,1-3H3 C19004 cpd20265 MNXM61257 Mecarphon Mecarphon C7H14NO4PS2 271 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)N(C(=O)CSP(=S)(OC)C)C PUTUPQVEMBRCAG-UHFFFAOYSA-N 82139 InChI=1S/C7H14NO4PS2/c1-8(7(10)11-2)6(9)5-15-13(4,14)12-3/h5H2,1-4H3 C19005 cpd20266 MNXM61389 Menazon Menazon C6H12N5O2PS2 281 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COP(=S)(SCc1nc(N)nc(n1)N)OC SUYHYHLFUHHVJQ-UHFFFAOYSA-N 82140 InChI=1S/C6H12N5O2PS2/c1-12-14(15,13-2)16-3-4-9-5(7)11-6(8)10-4/h3H2,1-2H3,(H4,7,8,9,10,11) C19006 cpd20267 MNXM61420 Mephosfolan Mephosfolan C8H16NO3PS2 269 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=O)(/N=C/1\SC[CH](S1)C)OCC LTQSAUHRSCMPLD-CMDGGOBGSA-N 82141 InChI=1S/C8H16NO3PS2/c1-4-11-13(10,12-5-2)9-8-14-6-7(3)15-8/h7H,4-6H2,1-3H3/b9-8+ C19007 cpd20268 MNXM62202 Mipafox Mipafox C6H16FN2OP 182 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(NP(=O)(NC(C)C)F)C UOSHUBFBCPGQAY-UHFFFAOYSA-N 82142 InChI=1S/C6H16FN2OP/c1-5(2)8-11(7,10)9-6(3)4/h5-6H,1-4H3,(H2,8,9,10) C19008 cpd20269 MNXM66134 Oxydisulfoton Oxydisulfoton C8H19O3PS3 290 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(OCC)SCCS(=O)CC UPUGLJYNCXXUQV-UHFFFAOYSA-N 82143 InChI=1S/C8H19O3PS3/c1-4-10-12(13,11-5-2)14-7-8-15(9)6-3/h4-8H2,1-3H3 C19009 cpd20270 MNXM74916 Phenkapton Phenkapton C11H15Cl2O2PS3 376 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(SCSc1cc(Cl)ccc1Cl)OCC GGNLTHFTYNDYNK-UHFFFAOYSA-N 82144 InChI=1S/C11H15Cl2O2PS3/c1-3-14-16(17,15-4-2)19-8-18-11-7-9(12)5-6-10(11)13/h5-7H,3-4,8H2,1-2H3 C19010 cpd20271 MNXM75073 Phosfolan Phosfolan C7H14NO3PS2 255 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=O)(N=C1SCCS1)OCC ILBONRFSLATCRE-UHFFFAOYSA-N 82145 InChI=1S/C7H14NO3PS2/c1-3-10-12(9,11-4-2)8-7-13-5-6-14-7/h3-6H2,1-2H3 C19011 cpd20272 MNXM76981 Pirimiphos-ethyl Pirimiphos-ethyl C13H24N3O3PS 333 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(Oc1cc(C)nc(n1)N(CC)CC)OCC TZBPRYIIJAJUOY-UHFFFAOYSA-N 82146 InChI=1S/C13H24N3O3PS/c1-6-16(7-2)13-14-11(5)10-12(15-13)19-20(21,17-8-3)18-9-4/h10H,6-9H2,1-5H3 C19012 cpd20273 MNXM78200 Propaphos Propaphos C13H21O4PS 304 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCOP(=O)(Oc1ccc(cc1)SC)OCCC PWYIUEFFPNVCMW-UHFFFAOYSA-N 38858 InChI=1S/C13H21O4PS/c1-4-10-15-18(14,16-11-5-2)17-12-6-8-13(19-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3 C19013 cpd20274 MNXM78353 Prothoate Prothoate C9H20NO3PS2 285 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(SCC(=O)NC(C)C)OCC QTXHFDHVLBDJIO-UHFFFAOYSA-N 82147 InChI=1S/C9H20NO3PS2/c1-5-12-14(15,13-6-2)16-7-9(11)10-8(3)4/h8H,5-7H2,1-4H3,(H,10,11) C19014 cpd20275 MNXM81622 Schradan Schradan C8H24N4O3P2 286 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN(P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C)C SZKKRCSOSQAJDE-UHFFFAOYSA-N 82148 InChI=1S/C8H24N4O3P2/c1-9(2)16(13,10(3)4)15-17(14,11(5)6)12(7)8/h1-8H3 C19015 cpd20276 MNXM83124 Sulprofos Sulprofos C12H19O2PS3 322 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCSP(=S)(Oc1ccc(cc1)SC)OCC JXHJNEJVUNHLKO-UHFFFAOYSA-N 38949 InChI=1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3 C19016 cpd20277 MNXM83613 TEPP TEPP C8H20O7P2 290 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=O)(OP(=O)(OCC)OCC)OCC IDCBOTIENDVCBQ-UHFFFAOYSA-N 82149 InChI=1S/C8H20O7P2/c1-5-11-16(9,12-6-2)15-17(10,13-7-3)14-8-4/h5-8H2,1-4H3 C19017 cpd20278 MNXM87838 Trichloronat Trichloronat C10H12Cl3O2PS 332 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCP(=S)(OCC)Oc1cc(Cl)c(cc1Cl)Cl ANIAQSUBRGXWLS-UHFFFAOYSA-N 82150 InChI=1S/C10H12Cl3O2PS/c1-3-14-16(17,4-2)15-10-6-8(12)7(11)5-9(10)13/h5-6H,3-4H2,1-2H3 C19018 cpd20279 MNXM42505 Aramite Aramite C15H23ClO4S 334 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCCOS(=O)O[CH](COc1ccc(cc1)C(C)(C)C)C YKFRAOGHWKADFJ-UHFFFAOYSA-N 82151 InChI=1S/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3 C19019 cpd20280 MNXM43207 Azothoate Azothoate C14H14ClN2O3PS 356 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COP(=S)(Oc1ccc(cc1)/N=N/c1ccc(cc1)Cl)OC DCEAEHHJGXAROU-WUKNDPDISA-N 82152 InChI=1S/C14H14ClN2O3PS/c1-18-21(22,19-2)20-14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,1-2H3/b17-16+ C19020 cpd20281 MNXM43622 Benzoximate Benzoximate C18H18ClNO5 363 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCN(C(=O)c1c(OC)ccc(c1OC)Cl)OC(=O)c1ccccc1 BZMIHNKNQJJVRO-LVZFUZTISA-N 38813 InChI=1S/C18H18ClNO5/c1-4-24-20-17(25-18(21)12-8-6-5-7-9-12)15-14(22-2)11-10-13(19)16(15)23-3/h5-11H,4H2,1-3H3/b20-17+ C19021 cpd20282 MNXM44304 Binapacryl Binapacryl C15H18N2O6 322 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH](c1cc(cc(c1OC(=O)C=C(C)C)N(=O)=O)N(=O)=O)C ZRDUSMYWDRPZRM-UHFFFAOYSA-N 83366 InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3 C19022 cpd20283 MNXM46347 Chlorfenethol Chlorfenethol C14H12Cl2O 266 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O URYAFVKLYSEINW-UHFFFAOYSA-N 82154 InChI=1S/C14H12Cl2O/c1-14(17,10-2-6-12(15)7-3-10)11-4-8-13(16)9-5-11/h2-9,17H,1H3 C19023 cpd20284 MNXM46349 Chlorfenson Chlorfenson C12H8Cl2O3S 302 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl RZXLPPRPEOUENN-UHFFFAOYSA-N 82155 InChI=1S/C12H8Cl2O3S/c13-9-1-5-11(6-2-9)17-18(15,16)12-7-3-10(14)4-8-12/h1-8H C19024 cpd20285 MNXM46350 Chlorfensulphide Chlorfensulphide C12H6Cl4N2S 350 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(cc1)S/N=N/c1cc(Cl)c(cc1Cl)Cl JKVBWACRUUUEAR-ISLYRVAYSA-N 82156 InChI=1S/C12H6Cl4N2S/c13-7-1-3-8(4-2-7)19-18-17-12-6-10(15)9(14)5-11(12)16/h1-6H/b18-17+ C19025 cpd20286 MNXM46448 Chloromethiuron Chloromethiuron C10H13ClN2S 228 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(c(c1)C)/[NH+]=C(/N(C)C)\[S-] IBZZDPVVVSNQOY-UHFFFAOYSA-N 82157 InChI=1S/C10H13ClN2S/c1-7-6-8(11)4-5-9(7)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) C19026 cpd20287 MNXM46482 Chloropropylate Chloropropylate C17H16Cl2O3 338 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C AXGUBXVWZBFQGA-UHFFFAOYSA-N 39411 InChI=1S/C17H16Cl2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3 C19027 cpd20288 MNXM50320 Dialifor Dialifor C14H17ClNO4PS2 393 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC[CH](N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC MUMQYXACQUZOFP-UHFFFAOYSA-N 82158 InChI=1S/C14H17ClNO4PS2/c1-3-19-21(22,20-4-2)23-12(9-15)16-13(17)10-7-5-6-8-11(10)14(16)18/h5-8,12H,3-4,9H2,1-2H3 C19028 cpd20289 MNXM53187 Fenazaflor Fenazaflor C15H7Cl2F3N2O2 374 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cc2nc(n(c2cc1Cl)C(=O)Oc1ccccc1)C(F)(F)F ISVQSVPUDBVFFU-UHFFFAOYSA-N 82159 InChI=1S/C15H7Cl2F3N2O2/c16-9-6-11-12(7-10(9)17)22(13(21-11)15(18,19)20)14(23)24-8-4-2-1-3-5-8/h1-7H C19029 cpd20290 MNXM53251 Fenson Fenson C12H9ClO3S 268 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(cc1)OS(=O)(=O)c1ccccc1 SPJOZZSIXXJYBT-UHFFFAOYSA-N 82160 InChI=1S/C12H9ClO3S/c13-10-6-8-11(9-7-10)16-17(14,15)12-4-2-1-3-5-12/h1-9H C19030 cpd20291 MNXM53527 Fluenetil Fluenetil C16H15FO2 258 ModelSEED 0 1 0 null 0 10000000 10000000 null null null FCCOC(=O)Cc1ccc(cc1)c1ccccc1 XAERLJMOUYEBAB-UHFFFAOYSA-N 82161 InChI=1S/C16H15FO2/c17-10-11-19-16(18)12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9H,10-12H2 C19031 cpd20292 MNXM84032 Tetrasul Tetrasul C12H6Cl4S 322 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(cc1)Sc1cc(Cl)c(cc1Cl)Cl QUWSDLYBOVGOCW-UHFFFAOYSA-N 82162 InChI=1S/C12H6Cl4S/c13-7-1-3-8(4-2-7)17-12-6-10(15)9(14)5-11(12)16/h1-6H C19032 cpd20293 MNXM8369 Carbon disulfide Carbon disulfide CS2 76 ModelSEED 0 1 0 null 0 10000000 10000000 null null null S=C=S QGJOPFRUJISHPQ-UHFFFAOYSA-N HMDB36574 23012 InChI=1S/CS2/c2-1-3 C19033 CPD-844 cpd20294 MNXM32136 1,2-Dichloropropane 1,2-Dichloropropane C3H6Cl2 112 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC[CH](Cl)C KNKRKFALVUDBJE-UHFFFAOYSA-N 82163 InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3 C19034 cpd20295 MNXM50335 Diamidafos Diamidafos C8H13N2O2P 200 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNP(=O)(Oc1ccccc1)NC ZKIBFASDNPOJFP-UHFFFAOYSA-N 82164 InChI=1S/C8H13N2O2P/c1-9-13(11,10-2)12-8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,9,10,11) C19035 cpd20296 MNXM87055 Thionazin Thionazin C8H13N2O3PS 248 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(Oc1nccnc1)OCC IRVDMKJLOCGUBJ-UHFFFAOYSA-N 82165 InChI=1S/C8H13N2O3PS/c1-3-11-14(15,12-4-2)13-8-7-9-5-6-10-8/h5-7H,3-4H2,1-2H3 C19036 cpd20297 MNXM46444 Chloromebuform Chloromebuform C13H20ClN2 238 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCCCN(/C=[NH+]/c1ccc(cc1C)Cl)C OUDYXRYNDPEKLK-XNTDXEJSSA-O 82166 InChI=1S/C13H19ClN2/c1-4-5-8-16(3)10-15-13-7-6-12(14)9-11(13)2/h6-7,9-10H,4-5,8H2,1-3H3/p+1/b15-10+ C19037 cpd20298 MNXM51024 Dinex Dinex C12H13N2O5 266 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=N(=O)c1cc(C2CCCCC2)c(c(c1)N(=O)=O)[O-] QJYHUJAGJUHXJN-UHFFFAOYSA-M 82167 InChI=1S/C12H14N2O5/c15-12-10(8-4-2-1-3-5-8)6-9(13(16)17)7-11(12)14(18)19/h6-8,15H,1-5H2/p-1 C19038 cpd20299 MNXM61008 Malonoben Malonoben C18H22N2O 282 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#CC(=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C#N MZOPWQKISXCCTP-UHFFFAOYSA-N HMDB31799 82168 InChI=1S/C18H22N2O/c1-17(2,3)14-8-12(7-13(10-19)11-20)9-15(16(14)21)18(4,5)6/h7-9,21H,1-6H3 C19039 cpd20300 MNXM725436 Sodium hexafluorosilicate Sodium hexafluorosilicate F6Na2Si 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null F[Si-2](F)(F)(F)(F)F.[Na].[Na] InChI=1S/F6Si.Na2/c1-7(2,3,4,5)6;;/q-2;2*+1 C19040 cpd20301 MNXM53504 Flubenzimine Flubenzimine C17H10F6N4S 416 ModelSEED 0 1 0 null 0 10000000 10000000 null null null FC(/N=C/1\S/C(=N\C(F)(F)F)/N(\C1=N\c1ccccc1)c1ccccc1)(F)F KVKHBPGBGOVMBN-PWLVHAGJSA-N 82169 InChI=1S/C17H10F6N4S/c18-16(19,20)25-14-13(24-11-7-3-1-4-8-11)27(12-9-5-2-6-10-12)15(28-14)26-17(21,22)23/h1-10H/b24-13+,25-14-,26-15- C19041 cpd20302 MNXM59135 Kinoprene Kinoprene C18H28O2 276 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C#CCOC(=O)/C=C(/C=C/C[CH](CCCC(C)C)C)\C FZRBKIRIBLNOAM-WHVZTFIZSA-N 39243 InChI=1S/C18H28O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h1,8,12,14-16H,7,9-11,13H2,2-5H3/b12-8+,17-14+ C19042 cpd20303 MNXM40817 Allidochlor Allidochlor C8H12ClNO 173 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCC(=O)N(CC=C)CC=C MDBGGTQNNUOQRC-UHFFFAOYSA-N 82170 InChI=1S/C8H12ClNO/c1-3-5-10(6-4-2)8(11)7-9/h3-4H,1-2,5-7H2 C19043 cpd20304 MNXM43641 Benzoylprop-ethyl Benzoylprop-ethyl C18H17Cl2NO3 365 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOC(=O)[CH](N(C(=O)c1ccccc1)c1ccc(c(c1)Cl)Cl)C SLCGUGMPSUYJAY-UHFFFAOYSA-N 82171 InChI=1S/C18H17Cl2NO3/c1-3-24-18(23)12(2)21(14-9-10-15(19)16(20)11-14)17(22)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3 C19044 cpd20305 MNXM44985 Butenachlor Butenachlor C17H24ClNO2 309 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C/COCN(c1c(CC)cccc1CC)C(=O)CCl HZDIJTXDRLNTIS-QPJJXVBHSA-N 82172 InChI=1S/C17H24ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h4,7-10H,5-6,11-13H2,1-3H3/b7-4+ C19045 cpd20306 MNXM46331 Chloranocryl Chloranocryl C10H9Cl2NO 229 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=C)C(=O)Nc1ccc(c(c1)Cl)Cl VCBRBUKGTWLJOB-UHFFFAOYSA-N 82173 InChI=1S/C10H9Cl2NO/c1-6(2)10(14)13-7-3-4-8(11)9(12)5-7/h3-5H,1H2,2H3,(H,13,14) C19046 cpd20307 MNXM57850 Isocarbamid Isocarbamid C8H15N3O2 185 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(CNC(=O)N1CCNC1=O)C SBYAVOHNDJTVPA-UHFFFAOYSA-N 82174 InChI=1S/C8H15N3O2/c1-6(2)5-10-8(13)11-4-3-9-7(11)12/h6H,3-5H2,1-2H3,(H,9,12)(H,10,13) C19047 cpd20308 MNXM80494 Quinonamid Quinonamid C12H6Cl3NO3 317 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(C(Cl)Cl)NC1=C(Cl)C(=O)c2c(C1=O)cccc2 ZIEWAMOXCOLNSJ-UHFFFAOYSA-N 82175 InChI=1S/C12H6Cl3NO3/c13-7-8(16-12(19)11(14)15)10(18)6-4-2-1-3-5(6)9(7)17/h1-4,11H,(H,16,19) C19048 cpd20309 MNXM48285 Cypromid Cypromid C10H9Cl2NO 229 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(C1CC1)Nc1ccc(c(c1)Cl)Cl PLQDLOBGKJCDSZ-UHFFFAOYSA-N 82176 InChI=1S/C10H9Cl2NO/c11-8-4-3-7(5-9(8)12)13-10(14)6-1-2-6/h3-6H,1-2H2,(H,13,14) C19049 cpd20310 MNXM48949 Delachlor Delachlor C15H22ClNO2 283 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCC(=O)N(c1c(C)cccc1C)COCC(C)C BIQOEDQVNIYWPQ-UHFFFAOYSA-N 82177 InChI=1S/C15H22ClNO2/c1-11(2)9-19-10-17(14(18)8-16)15-12(3)6-5-7-13(15)4/h5-7,11H,8-10H2,1-4H3 C19050 cpd20311 MNXM50584 Diethatyl-ethyl Diethatyl-ethyl C16H22ClNO3 311 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl WFKSADNZWSKCRZ-UHFFFAOYSA-N 82178 InChI=1S/C16H22ClNO3/c1-4-12-8-7-9-13(5-2)16(12)18(14(19)10-17)11-15(20)21-6-3/h7-9H,4-6,10-11H2,1-3H3 C19051 cpd20312 MNXM53398 Flamprop Flamprop C16H12ClFNO3 321 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](N(C(=O)c1ccccc1)c1ccc(c(c1)Cl)F)C YQVMVCCFZCMYQB-UHFFFAOYSA-M 82179 InChI=1S/C16H13ClFNO3/c1-10(16(21)22)19(12-7-8-14(18)13(17)9-12)15(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,22)/p-1 C19052 cpd20313 MNXM62340 Monalide Monalide C13H18ClNO 239 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCC(C(=O)Nc1ccc(cc1)Cl)(C)C KXGYBSNVFXBPNO-UHFFFAOYSA-N 82180 InChI=1S/C13H18ClNO/c1-4-9-13(2,3)12(16)15-11-7-5-10(14)6-8-11/h5-8H,4,9H2,1-3H3,(H,15,16) C19053 cpd20314 MNXM73343 Perfluidone Perfluidone C14H11F3NO4S2 378 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Cc1cc(ccc1[N-]S(=O)(=O)C(F)(F)F)S(=O)(=O)c1ccccc1 FLRVXUUPNBCDRY-UHFFFAOYSA-N 82181 InChI=1S/C14H11F3NO4S2/c1-10-9-12(23(19,20)11-5-3-2-4-6-11)7-8-13(10)18-24(21,22)14(15,16)17/h2-9H,1H3/q-1 C19054 cpd20315 MNXM56390 Hexaflurate Hexaflurate AsF6K 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null F[As-](F)(F)(F)(F)F.[K] DITNVAZRXJOPSJ-UHFFFAOYSA-N 82182 InChI=1S/AsF6.K/c2-1(3,4,5,6)7;/q-1;+1 C19055 cpd20316 MNXM46320 Chloramben Chloramben C7H4Cl2NO2 205 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Clc1cc(N)c(c(c1)C(=O)[O-])Cl HSSBORCLYSCBJR-UHFFFAOYSA-M 82183 InChI=1S/C7H5Cl2NO2/c8-3-1-4(7(11)12)6(9)5(10)2-3/h1-2H,10H2,(H,11,12)/p-1 C19056 cpd20317 MNXM87784 Tricamba Tricamba C8H4Cl3O3 254 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1c(Cl)cc(c(c1C(=O)[O-])Cl)Cl WCLDITPGPXSPGV-UHFFFAOYSA-M 82184 InChI=1S/C8H5Cl3O3/c1-14-7-4(10)2-3(9)6(11)5(7)8(12)13/h2H,1H3,(H,12,13)/p-1 C19057 cpd20318 MNXM43648 Benzthiazuron Benzthiazuron C9H9N3OS 207 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNC(=O)Nc1nc2c(s1)cccc2 DTCJYIIKPVRVDD-UHFFFAOYSA-N 82185 InChI=1S/C9H9N3OS/c1-10-8(13)12-9-11-6-4-2-3-5-7(6)14-9/h2-5H,1H3,(H2,10,11,12,13) C19058 cpd20319 MNXM43315 Barban Barban C11H9Cl2NO2 257 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCC#CCOC(=O)Nc1cccc(c1)Cl MCOQHIWZJUDQIC-UHFFFAOYSA-N 33421 InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15) C19059 cpd20320 MNXM46338 Chlorbufam Chlorbufam C11H10ClNO2 223 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C#C[CH](OC(=O)Nc1cccc(c1)Cl)C ULBXWWGWDPVHAO-UHFFFAOYSA-N 82186 InChI=1S/C11H10ClNO2/c1-3-8(2)15-11(14)13-10-6-4-5-9(12)7-10/h1,4-8H,2H3,(H,13,14) C19060 cpd20321 MNXM74915 Phenisopham Phenisopham C19H22N2O4 342 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCN(c1ccccc1)C(=O)Oc1cccc(c1)NC(=O)OC(C)C PWEOEHNGYFXZLI-UHFFFAOYSA-N 82187 InChI=1S/C19H22N2O4/c1-4-21(16-10-6-5-7-11-16)19(23)25-17-12-8-9-15(13-17)20-18(22)24-14(2)3/h5-14H,4H2,1-3H3,(H,20,22) C19061 cpd20322 MNXM83174 SWEP SWEP C8H7Cl2NO2 219 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)Nc1ccc(c(c1)Cl)Cl WOZQBERUBLYCEG-UHFFFAOYSA-N 82188 InChI=1S/C8H7Cl2NO2/c1-13-8(12)11-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H,11,12) C19062 cpd20323 MNXM58136 Isopropalin Isopropalin C15H23N3O4 309 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCN(c1c(cc(cc1N(=O)=O)C(C)C)N(=O)=O)CCC NEKOXWSIMFDGMA-UHFFFAOYSA-N 82189 InChI=1S/C15H23N3O4/c1-5-7-16(8-6-2)15-13(17(19)20)9-12(11(3)4)10-14(15)18(21)22/h9-11H,5-8H2,1-4H3 C19063 cpd20324 MNXM64690 Nitralin Nitralin C13H19N3O6S 345 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCN(c1c(cc(cc1N(=O)=O)S(=O)(=O)C)N(=O)=O)CCC UMKANAFDOQQUKE-UHFFFAOYSA-N 82190 InChI=1S/C13H19N3O6S/c1-4-6-14(7-5-2)13-11(15(17)18)8-10(23(3,21)22)9-12(13)16(19)20/h8-9H,4-7H2,1-3H3 C19064 cpd20325 MNXM78124 Profluralin Profluralin C14H16F3N3O4 347 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC1CC1 ITVQAKZNYJEWKS-UHFFFAOYSA-N 82191 InChI=1S/C14H16F3N3O4/c1-2-5-18(8-9-3-4-9)13-11(19(21)22)6-10(14(15,16)17)7-12(13)20(23)24/h6-7,9H,2-5,8H2,1H3 C19065 cpd20326 MNXM46317 Chlomethoxyfen Chlomethoxyfen C13H9Cl2NO4 313 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)Cl DXXVCXKMSWHGTF-UHFFFAOYSA-N 82192 InChI=1S/C13H9Cl2NO4/c1-19-13-7-9(3-4-11(13)16(17)18)20-12-5-2-8(14)6-10(12)15/h2-7H,1H3 C19066 cpd20327 MNXM77887 Potassium cyanate Potassium cyanate CKNO 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N=C=O.[K] GKKCIDNWFBPDBW-UHFFFAOYSA-M 38904 InChI=1S/CHNO.K/c2-1-3;/h3H;/q;+1/p-1 C19067 cpd20328 MNXM61281 Medinoterb acetate Medinoterb acetate C13H16N2O6 296 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)Oc1c(cc(c(c1C(C)(C)C)C)N(=O)=O)N(=O)=O GZJNBGYLANALSV-UHFFFAOYSA-N 82193 InChI=1S/C13H16N2O6/c1-7-9(14(17)18)6-10(15(19)20)12(21-8(2)16)11(7)13(3,4)5/h6H,1-5H3 C19068 cpd20329 MNXM44771 Bromofenoxim Bromofenoxim C13H6Br2N3O6 461 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Brc1cc(/C=N/Oc2ccc(cc2N(=O)=O)N(=O)=O)cc(c1[O-])Br XTFNPKDYCLFGPV-OMCISZLKSA-M 82194 InChI=1S/C13H7Br2N3O6/c14-9-3-7(4-10(15)13(9)19)6-16-24-12-2-1-8(17(20)21)5-11(12)18(22)23/h1-6,19H/p-1/b16-6+ C19069 cpd20330 MNXM47269 Clofop Clofop C15H12ClO4 292 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](Oc1cccc(c1)Oc1ccc(cc1)Cl)C MVJSHNOLKGWVHY-UHFFFAOYSA-M 82195 InChI=1S/C15H13ClO4/c1-10(15(17)18)19-13-3-2-4-14(9-13)20-12-7-5-11(16)6-8-12/h2-10H,1H3,(H,17,18)/p-1 C19070 cpd20331 MNXM51286 Disul Disul C8H7Cl2O5S 286 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Clc1ccc(c(c1)Cl)OCCOS(=O)(=O)[O-] HJEINPVZRDJRBY-UHFFFAOYSA-M 82196 InChI=1S/C8H8Cl2O5S/c9-6-1-2-8(7(10)5-6)14-3-4-15-16(11,12)13/h1-2,5H,3-4H2,(H,11,12,13)/p-1 C19071 cpd20332 MNXM52442 Erbon Erbon C11H9Cl5O3 364 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(C(Cl)(Cl)C)OCCOc1cc(Cl)c(cc1Cl)Cl KMHZPJNVPCAUMN-UHFFFAOYSA-N 82197 InChI=1S/C11H9Cl5O3/c1-11(15,16)10(17)19-3-2-18-9-5-7(13)6(12)4-8(9)14/h4-5H,2-3H2,1H3 C19072 cpd20333 MNXM58440 Isoxapyrifop Isoxapyrifop C17H16Cl2N2O4 382 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cnc(c(c1)Cl)Oc1ccc(cc1)O[CH](C(=O)N1CCCO1)C ANFHKXSOSRDDRQ-UHFFFAOYSA-N 82198 InChI=1S/C17H16Cl2N2O4/c1-11(17(22)21-7-2-8-23-21)24-13-3-5-14(6-4-13)25-16-15(19)9-12(18)10-20-16/h3-6,9-11H,2,7-8H2,1H3 C19073 cpd20334 MNXM45024 Buturon Buturon C12H13ClN2O 236 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH](N(C(=O)Nc1ccc(cc1)Cl)C)C#C BYYMILHAKOURNM-UHFFFAOYSA-N 82199 InChI=1S/C12H13ClN2O/c1-4-9(2)15(3)12(16)14-11-7-5-10(13)6-8-11/h1,5-9H,2-3H3,(H,14,16) C19074 cpd20335 MNXM46501 Chloroxuron Chloroxuron C15H15ClN2O2 290 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(cc1)Oc1cccc(c1)NC(=O)N(C)C IUNBHEGRIBDSIH-UHFFFAOYSA-N 82200 InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-4-3-5-14(10-12)20-13-8-6-11(16)7-9-13/h3-10H,1-2H3,(H,17,19) C19075 cpd20336 MNXM50626 Difenoxuron Difenoxuron C16H18N2O3 286 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc(cc1)Oc1cccc(c1)NC(=O)N(C)C YJVUGZMEFMKALF-UHFFFAOYSA-N 82201 InChI=1S/C16H18N2O3/c1-18(2)16(19)17-12-5-4-6-15(11-12)21-14-9-7-13(20-3)8-10-14/h4-11H,1-3H3,(H,17,19) C19076 cpd20337 MNXM156033 Fenuron-TCA Fenuron-TCA C11H13Cl3N2O3 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(Cl)(Cl)Cl.CN(C(=O)Nc1ccccc1)C XDWSZOWLJIWERG-UHFFFAOYSA-N 82202 InChI=1S/C9H12N2O.C2HCl3O2/c1-11(2)9(12)10-8-6-4-3-5-7-8;3-2(4,5)1(6)7/h3-7H,1-2H3,(H,10,12);(H,6,7) C19077 cpd20338 MNXM13171 tRNA with a 3' cytidine tRNA with a 3' cytidine C19H29N3O17P2R2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)[O-])O)*)[O-])O)* 82203 C19078 cpd20339 MNXM163966 (4R)-7-Hydroxy-4-isopropenyl-7-methyl-2-oxo-oxepanone (4R)-7-Hydroxy-4-isopropenyl-7-methyl-2-oxo-oxepanone C10H16O3 184 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C[C@@H](CCC(O1)(C)O)C(=C)C ZZVPZXLETLTSEB-HNHGDDPOSA-N 82204 InChI=1S/C10H16O3/c1-7(2)8-4-5-10(3,12)13-9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10?/m1/s1 C19079 cpd20340 MNXM13169 tRNA with a 3' CC end tRNA with a 3' CC end C28H41N6O24P3R2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)[O-])O)n1ccc(nc1=O)N)[O-])O)*)[O-])O)* 82205 C19080 cpd20341 MNXM5545 (4S)-Limonene-1,2-epoxide (4S)-Limonene-1,2-epoxide C10H16O 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=C)[C@H]1CCC2([CH](C1)O2)C CCEFMUBVSUDRLG-IDKOKCKLSA-N 82206 InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9?,10?/m0/s1 C19081 4S-limonene-1-2-epoxides cpd20342 MNXM2884 (1R,2R,4S)-Limonene-1,2-diol (1R,2R,4S)-Limonene-1,2-diol C10H18O2 170 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=C)[C@H]1CC[C@@]([C@@H](C1)O)(C)O WKZWTZTZWGWEGE-IVZWLZJFSA-N 50244 InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9+,10+/m0/s1 C19082 CPD-10055 cpd20343 MNXM3391 (1R,4S)-1-Hydroxy-2-oxolimonene (1R,4S)-1-Hydroxy-2-oxolimonene C10H16O2 168 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=C)[C@H]1CC[C@@](C(=O)C1)(C)O JEQLRDRDFLXSHY-WCBMZHEXSA-N 50245 InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10+/m0/s1 C19083 CPD-10058 cpd20344 MNXM6520 (4S)-7-Hydroxy-4-isopropenyl-7-methyl-2-oxo-oxepanone (4S)-7-Hydroxy-4-isopropenyl-7-methyl-2-oxo-oxepanone C10H16O3 184 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C[C@H](CCC(O1)(C)O)C(=C)C ZZVPZXLETLTSEB-PEHGTWAWSA-N 82207 InChI=1S/C10H16O3/c1-7(2)8-4-5-10(3,12)13-9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10?/m0/s1 C19084 CPD-10060 cpd20345 MNXM13170 tRNA with a 3' CCA end tRNA with a 3' CCA end C38H53N11O30P4R2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])O)n1ccc(nc1=O)N)[O-])O)n1ccc(nc1=O)N)[O-])O)*)[O-])O)* 82208 C19085 cpd20346 MNXM61653 Methiuron Methiuron C10H14N2S 194 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cccc(c1)/[NH+]=C(/N(C)C)\[S-] MMCJEAKINANSOL-UHFFFAOYSA-N 82209 InChI=1S/C10H14N2S/c1-8-5-4-6-9(7-8)11-10(13)12(2)3/h4-7H,1-3H3,(H,11,13) C19086 cpd20347 MNXM62519 Monuron Monuron C9H11ClN2O 198 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN(C(=O)Nc1ccc(cc1)Cl)C BMLIZLVNXIYGCK-UHFFFAOYSA-N 38214 InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) C19087 cpd20348 MNXM158134 Monuron-TCA Monuron-TCA C11H12Cl4N2O3 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(Cl)(Cl)Cl.CN(C(=O)Nc1ccc(cc1)Cl)C DUQGREMIROGTTD-UHFFFAOYSA-N 82210 InChI=1S/C9H11ClN2O.C2HCl3O2/c1-12(2)9(13)11-8-5-3-7(10)4-6-8;3-2(4,5)1(6)7/h3-6H,1-2H3,(H,11,13);(H,6,7) C19088 cpd20349 MNXM67615 Parafluron Parafluron C10H11F3N2O 232 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN(C(=O)Nc1ccc(cc1)C(F)(F)F)C CDHBAZHPEVDWMO-UHFFFAOYSA-N 82211 InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-7(4-6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) C19089 cpd20350 MNXM74920 Phenobenzuron Phenobenzuron C16H14Cl2N2O2 336 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN(C(=O)N(C(=O)c1ccccc1)c1ccc(c(c1)Cl)Cl)C QQXXYTVEGCOZRF-UHFFFAOYSA-N 82212 InChI=1S/C16H14Cl2N2O2/c1-19(2)16(22)20(12-8-9-13(17)14(18)10-12)15(21)11-6-4-3-5-7-11/h3-10H,1-2H3 C19090 cpd20351 MNXM55900 Haloxydine Haloxydine C5Cl2F2NO 199 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Fc1nc(F)c(c(c1Cl)[O-])Cl MJAWMRVEIWPJRW-UHFFFAOYSA-M 82213 InChI=1S/C5HCl2F2NO/c6-1-3(11)2(7)5(9)10-4(1)8/h(H,10,11)/p-1 C19091 cpd20352 MNXM52701 Ethidimuron Ethidimuron C7H12N4O3S2 264 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNC(=O)N(c1nnc(s1)S(=O)(=O)CC)C KCOCSOWTADCKOL-UHFFFAOYSA-N 82214 InChI=1S/C7H12N4O3S2/c1-4-16(13,14)7-10-9-6(15-7)11(3)5(12)8-2/h4H2,1-3H3,(H,8,12) C19092 cpd20353 MNXM86939 Thiazafluron Thiazafluron C6H7F3N4OS 240 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNC(=O)N(c1nnc(s1)C(F)(F)F)C BBJPZPLAZVZTGR-UHFFFAOYSA-N 82215 InChI=1S/C6H7F3N4OS/c1-10-4(14)13(2)5-12-11-3(15-5)6(7,8)9/h1-2H3,(H,10,14) C19093 cpd20354 MNXM50328 Diallat Diallat C10H17Cl2NOS 269 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cl/C=C(/CSC(=O)N(C(C)C)C(C)C)\Cl SPANOECCGNXGNR-UITAMQMPSA-N 82216 InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3/b9-5- C19094 cpd20355 MNXM52712 Ethiolate Ethiolate C7H15NOS 161 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCSC(=O)N(CC)CC WARIWGPBHKPYON-UHFFFAOYSA-N 82217 InChI=1S/C7H15NOS/c1-4-8(5-2)7(9)10-6-3/h4-6H2,1-3H3 C19095 cpd20356 MNXM82954 Sulfallate Sulfallate C8H14ClNS2 223 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCN(C(=S)SCC(=C)Cl)CC XJCLWVXTCRQIDI-UHFFFAOYSA-N 82218 InChI=1S/C8H14ClNS2/c1-4-10(5-2)8(11)12-6-7(3)9/h3-6H2,1-2H3 C19096 cpd20357 MNXM88806 Vernolate Vernolate C10H21NOS 203 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCSC(=O)N(CCC)CCC OKUGPJPKMAEJOE-UHFFFAOYSA-N 82219 InChI=1S/C10H21NOS/c1-4-7-11(8-5-2)10(12)13-9-6-3/h4-9H2,1-3H3 C19097 cpd20358 MNXM42963 Atraton Atraton C9H17N5O 211 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCNc1nc(NC(C)C)nc(n1)OC PXWUKZGIHQRDHL-UHFFFAOYSA-N 82220 InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) C19098 cpd20359 MNXM43180 Aziprotryne Aziprotryne C7H11N7S 225 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [N-]=[N+]=Nc1nc(NC(C)C)nc(n1)SC AFIIBUOYKYSPKB-UHFFFAOYSA-N 82221 InChI=1S/C7H11N7S/c1-4(2)9-5-10-6(13-14-8)12-7(11-5)15-3/h4H,1-3H3,(H,9,10,11,12) C19099 cpd20360 MNXM49188 Desmetryn Desmetryn C8H15N5S 213 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNc1nc(NC(C)C)nc(n1)SC HCRWJJJUKUVORR-UHFFFAOYSA-N 82222 InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13) C19100 cpd20361 MNXM51209 Dipropetryn Dipropetryn C11H21N5S 255 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCSc1nc(NC(C)C)nc(n1)NC(C)C NPWMZOGDXOFZIN-UHFFFAOYSA-N 82223 InChI=1S/C11H21N5S/c1-6-17-11-15-9(12-7(2)3)14-10(16-11)13-8(4)5/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16) C19101 cpd20362 MNXM51864 Eglinazine Eglinazine C7H9ClN5O2 231 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCNc1nc(NCC(=O)[O-])nc(n1)Cl IAUFMJOLSFEAIJ-UHFFFAOYSA-M 82224 InChI=1S/C7H10ClN5O2/c1-2-9-6-11-5(8)12-7(13-6)10-3-4(14)15/h2-3H2,1H3,(H,14,15)(H2,9,10,11,12,13)/p-1 C19102 cpd20363 MNXM57671 Ipazine Ipazine C10H18ClN5 243 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCN(c1nc(NC(C)C)nc(n1)Cl)CC OWYWGLHRNBIFJP-UHFFFAOYSA-N 82225 InChI=1S/C10H18ClN5/c1-5-16(6-2)10-14-8(11)13-9(15-10)12-7(3)4/h7H,5-6H2,1-4H3,(H,12,13,14,15) C19103 cpd20364 MNXM61661 Methoprotryne Methoprotryne C11H21N5OS 271 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COCCCNc1nc(SC)nc(n1)NC(C)C DDUIUBPJPOKOMV-UHFFFAOYSA-N 82226 InChI=1S/C11H21N5OS/c1-8(2)13-10-14-9(12-6-5-7-17-3)15-11(16-10)18-4/h8H,5-7H2,1-4H3,(H2,12,13,14,15,16) C19104 cpd20365 MNXM78130 Proglinazine Proglinazine C8H11ClN5O2 245 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(Nc1nc(NCC(=O)[O-])nc(n1)Cl)C XCXCBWSRDOSZRU-UHFFFAOYSA-M 82227 InChI=1S/C8H12ClN5O2/c1-4(2)11-8-13-6(9)12-7(14-8)10-3-5(15)16/h4H,3H2,1-2H3,(H,15,16)(H2,10,11,12,13,14)/p-1 C19105 cpd20366 MNXM725418 Secbumeton Secbumeton C10H19N5O 225 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCNc1nc(N[CH](CC)C)nc(n1)OC LSRHMSVNIVQKLJ-UHFFFAOYSA-P InChI=1S/C10H18N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H-,11,12,13,14,15)/q-1/p+2 cpd20367 MNXM58029 Isomethiozin Isomethiozin C12H20N4OS 268 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSc1nnc(c(=O)n1/N=C/C(C)C)C(C)(C)C MZTLOILRKLUURT-NTUHNPAUSA-N 82229 InChI=1S/C12H20N4OS/c1-8(2)7-13-16-10(17)9(12(3,4)5)14-15-11(16)18-6/h7-8H,1-6H3/b13-7+ C19107 cpd20368 MNXM57873 Isocil Isocil C8H11BrN2O2 247 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1[nH]c(=O)n(c(=O)c1Br)C(C)C PSYBGEADHLUXCS-UHFFFAOYSA-N 82230 InChI=1S/C8H11BrN2O2/c1-4(2)11-7(12)6(9)5(3)10-8(11)13/h4H,1-3H3,(H,10,13) C19108 cpd20369 MNXM48243 Cycluron Cycluron C11H22N2O 198 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN(C(=O)NC1CCCCCCC1)C DQZCVNGCTZLGAQ-UHFFFAOYSA-N 82231 InChI=1S/C11H22N2O/c1-13(2)11(14)12-10-8-6-4-3-5-7-9-10/h10H,3-9H2,1-2H3,(H,12,14) C19109 cpd20370 MNXM58060 Isonoruron Isonoruron C13H22N2O 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(N(C)C)N[CH]1CC[CH]2[CH]1[CH]1CC[CH]2C1 QOBMKVRRANLSMZ-UHFFFAOYSA-N 82232 InChI=1S/C13H22N2O/c1-15(2)13(16)14-11-6-5-10-8-3-4-9(7-8)12(10)11/h8-12H,3-7H2,1-2H3,(H,14,16) C19110 cpd20371 MNXM64970 Noruron Noruron C13H22N2O 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(N(C)C)N[CH]1C[CH]2C[CH]1[CH]1[CH]2CCC1 YGLMVCVJLXREAK-UHFFFAOYSA-N 82233 InChI=1S/C13H22N2O/c1-15(2)13(16)14-12-7-8-6-11(12)10-5-3-4-9(8)10/h8-12H,3-7H2,1-2H3,(H,14,16) C19111 cpd20372 MNXM44997 Buthidazole Buthidazole C10H16N4O2S 256 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C SWMGXKSQWDSBKV-UHFFFAOYSA-N 82234 InChI=1S/C10H16N4O2S/c1-10(2,3)7-11-12-8(17-7)14-6(15)5-13(4)9(14)16/h6,15H,5H2,1-4H3 C19112 cpd20373 MNXM97961 Calcium carbimide Calcium carbimide CCaN2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NC#N.[Ca] MYFXBBAEXORJNB-UHFFFAOYSA-N 64301 InChI=1S/CN2.Ca/c2-1-3;/q-2;+2 C19113 cpd20374 MNXM46345 Chlorfenac Chlorfenac C8H4Cl3O2 238 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)Cc1c(Cl)ccc(c1Cl)Cl QZXCCPZJCKEPSA-UHFFFAOYSA-M 82235 InChI=1S/C8H5Cl3O2/c9-5-1-2-6(10)8(11)4(5)3-7(12)13/h1-2H,3H2,(H,12,13)/p-1 C19114 cpd20375 MNXM46348 Chlorfenprop-methyl Chlorfenprop-methyl C10H10Cl2O2 232 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[CH](Cc1ccc(cc1)Cl)Cl YJKIALIXRCSISK-UHFFFAOYSA-N 82236 InChI=1S/C10H10Cl2O2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6H2,1H3 C19115 cpd20376 MNXM47775 Credazine Credazine C11H10N2O 186 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1ccccc1Oc1cccnn1 DNPSYFHJYIRREW-UHFFFAOYSA-N 82237 InChI=1S/C11H10N2O/c1-9-5-2-3-6-10(9)14-11-7-4-8-12-13-11/h2-8H,1H3 C19116 cpd20377 MNXM48263 Cyometrinil Cyometrinil C10H7N3O 185 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#C/C(=N/OCC#N)/c1ccccc1 PYKLUAIDKVVEOS-UHFFFAOYSA-N 82238 InChI=1S/C10H7N3O/c11-6-7-14-13-10(8-12)9-4-2-1-3-5-9/h1-5H,7H2 C19117 cpd20378 MNXM51009 Dimexano Dimexano C4H6O2S4 214 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=S)SSC(=S)OC FVCPXLWAKNJIKK-UHFFFAOYSA-N 82239 InChI=1S/C4H6O2S4/c1-5-3(7)9-10-4(8)6-2/h1-2H3 C19118 cpd20379 MNXM51058 Dinoseb acetate Dinoseb acetate C12H14N2O6 282 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH](c1cc(cc(c1OC(=O)C)N(=O)=O)N(=O)=O)C RDJTWDKSYLLHRW-UHFFFAOYSA-N HMDB32560 82240 InChI=1S/C12H14N2O6/c1-4-7(2)10-5-9(13(16)17)6-11(14(18)19)12(10)20-8(3)15/h5-7H,4H2,1-3H3 C19119 cpd20380 MNXM51361 Dixanthogen Dixanthogen C6H10O2S4 242 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOC(=S)SSC(=S)OCC FVIGODVHAVLZOO-UHFFFAOYSA-N 82241 InChI=1S/C6H10O2S4/c1-3-7-5(9)11-12-6(10)8-4-2/h3-4H2,1-2H3 C19120 cpd20381 MNXM53255 Fenthiaprop Fenthiaprop C16H11ClNO4S 349 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](Oc1ccc(cc1)Oc1nc2c(s1)cc(cc2)Cl)C WHWHBAUZDPEHEM-UHFFFAOYSA-M 82242 InChI=1S/C16H12ClNO4S/c1-9(15(19)20)21-11-3-5-12(6-4-11)22-16-18-13-7-2-10(17)8-14(13)23-16/h2-9H,1H3,(H,19,20)/p-1 C19121 cpd20382 MNXM56306 Hexachloroacetone Hexachloroacetone C3Cl6O 262 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl DOJXGHGHTWFZHK-UHFFFAOYSA-N HMDB31489 82243 InChI=1S/C3Cl6O/c4-2(5,6)1(10)3(7,8)9 C19122 cpd20383 MNXM61636 Methazole Methazole C9H6Cl2N2O3 260 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(cc1Cl)n1oc(=O)n(c1=O)C LRUUNMYPIBZBQH-UHFFFAOYSA-N 82244 InChI=1S/C9H6Cl2N2O3/c1-12-8(14)13(16-9(12)15)5-2-3-6(10)7(11)4-5/h2-4H,1H3 C19123 cpd20384 MNXM61690 Methoxyphenone Methoxyphenone C16H16O2 240 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc(cc1C)C(=O)c1cccc(c1)C BWPYBAJTDILQPY-UHFFFAOYSA-N 82245 InChI=1S/C16H16O2/c1-11-5-4-6-13(9-11)16(17)14-7-8-15(18-3)12(2)10-14/h4-10H,1-3H3 C19124 cpd20385 MNXM64195 Naphthalic anhydride Naphthalic anhydride C12H6O3 198 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1OC(=O)c2c3c1cccc3ccc2 GRSMWKLPSNHDHA-UHFFFAOYSA-N 82246 InChI=1S/C12H6O3/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(14)15-11/h1-6H C19125 cpd20386 MNXM65975 Oxapyrazon Oxapyrazon C12H7BrN3O4 338 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(C(=O)[O-])Nc1cnn(c(=O)c1Br)c1ccccc1 XRGQIRXQFSJBKJ-UHFFFAOYSA-M 82247 InChI=1S/C12H8BrN3O4/c13-9-8(15-10(17)12(19)20)6-14-16(11(9)18)7-4-2-1-3-5-7/h1-6H,(H,15,17)(H,19,20)/p-1 C19126 cpd20387 MNXM78381 Proxan Proxan C4H7OS2 136 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(OC(=S)[S-])C UOJYYXATTMQQNA-UHFFFAOYSA-M 82248 InChI=1S/C4H8OS2/c1-3(2)5-4(6)7/h3H,1-2H3,(H,6,7)/p-1 C19127 cpd20388 MNXM79794 Pydanon Pydanon C6H7N2O5 188 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC1(O)CC(=O)NNC1=O BKVRQJSQZDTXCG-UHFFFAOYSA-M 82249 InChI=1S/C6H8N2O5/c9-3-1-6(13,2-4(10)11)5(12)8-7-3/h13H,1-2H2,(H,7,9)(H,8,12)(H,10,11)/p-1 C19128 cpd20389 MNXM83626 Terbucarb Terbucarb C17H27NO2 277 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNC(=O)Oc1c(cc(cc1C(C)(C)C)C)C(C)(C)C PNRAZZZISDRWMV-UHFFFAOYSA-N 82250 InChI=1S/C17H27NO2/c1-11-9-12(16(2,3)4)14(20-15(19)18-8)13(10-11)17(5,6)7/h9-10H,1-8H3,(H,18,19) C19129 cpd20390 MNXM87910 Tridiphane Tridiphane C10H7Cl5O 318 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl IBZHOAONZVJLOB-UHFFFAOYSA-N 82251 InChI=1S/C10H7Cl5O/c11-7-1-6(2-8(12)3-7)9(5-16-9)4-10(13,14)15/h1-3H,4-5H2 C19130 cpd20391 MNXM52665 Etacelasil Etacelasil C11H25ClO6Si 316 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCC[Si](OCCOC)(OCCOC)OCCOC SLZWEMYSYKOWCG-UHFFFAOYSA-N 82252 InChI=1S/C11H25ClO6Si/c1-13-5-8-16-19(11-4-12,17-9-6-14-2)18-10-7-15-3/h4-11H2,1-3H3 C19131 cpd20392 MNXM55491 Glyphosine Glyphosine C4H8NO8P2 263 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CN(CP(=O)(O)[O-])CP(=O)(O)[O-] OXHDYFKENBXUEM-UHFFFAOYSA-J 63484 InChI=1S/C4H11NO8P2/c6-4(7)1-5(2-14(8,9)10)3-15(11,12)13/h1-3H2,(H,6,7)(H2,8,9,10)(H2,11,12,13)/p-4 C19132 cpd20393 MNXM76958 Piproctanyl Piproctanyl C18H36N 266 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C=CC[N+]1(CCCCC1)CC[CH](CCCC(C)C)C NTHCPJMKRGXODE-UHFFFAOYSA-N 82253 InChI=1S/C18H36N/c1-5-13-19(14-7-6-8-15-19)16-12-18(4)11-9-10-17(2)3/h5,17-18H,1,6-16H2,2-4H3/q+1 C19133 cpd20394 MNXM56164 Heptopargil Heptopargil C13H19NO 205 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C#CCO/N=C/1\C[CH]2C(C1(C)CC2)(C)C RYOCQKYEVIJALB-SDNWHVSQSA-N 82254 InChI=1S/C13H19NO/c1-5-8-15-14-11-9-10-6-7-13(11,4)12(10,2)3/h1,10H,6-9H2,2-4H3/b14-11+ C19134 cpd20395 MNXM87726 Triapenthenol Triapenthenol C15H25N3O 263 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH](C(C)(C)C)/C(=C\C1CCCCC1)/n1ncnc1 CNFMJLVJDNGPHR-UKTHLTGXSA-N 82255 InChI=1S/C15H25N3O/c1-15(2,3)14(19)13(18-11-16-10-17-18)9-12-7-5-4-6-8-12/h9-12,14,19H,4-8H2,1-3H3/b13-9+ C19135 cpd20396 MNXM42292 ANTU ANTU C11H10N2S 202 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [S-]/C(=[NH+]/c1cccc2c1cccc2)/N PIVQQUNOTICCSA-UHFFFAOYSA-N 82256 InChI=1S/C11H10N2S/c12-11(14)13-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H3,12,13,14) C19136 cpd20397 MNXM44459 Bisthiosemi Bisthiosemi C3H10N6S2 194 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NC(=S)NNCNNC(=S)N JKSKMVKDSOOOFA-UHFFFAOYSA-N 82257 InChI=1S/C3H10N6S2/c4-2(10)8-6-1-7-9-3(5)11/h6-7H,1H2,(H3,4,8,10)(H3,5,9,11) C19137 cpd20398 MNXM47789 Crimidine Crimidine C7H10ClN3 171 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc(nc(n1)Cl)N(C)C HJIUPFPIEBPYIE-UHFFFAOYSA-N 82258 InChI=1S/C7H10ClN3/c1-5-4-6(11(2)3)10-7(8)9-5/h4H,1-3H3 C19138 cpd20399 MNXM64909 Norbormide Norbormide C33H25N3O3 511 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1NC(=O)[CH]2[CH]1[CH]1/C(=C(\c3ccccn3)/c3ccccc3)/[CH]2C=C1C(c1ccccn1)(c1ccccc1)O DNTHHIVFNQZZRD-RQZHXJHFSA-N 82259 InChI=1S/C33H25N3O3/c37-31-28-22-19-23(33(39,21-13-5-2-6-14-21)25-16-8-10-18-35-25)29(30(28)32(38)36-31)27(22)26(20-11-3-1-4-12-20)24-15-7-9-17-34-24/h1-19,22,28-30,39H,(H,36,37,38)/b27-26- C19139 cpd20400 MNXM75069 Phosacetim Phosacetim C14H13Cl2N2O2PS 374 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=N/P(=S)(Oc1ccc(cc1)Cl)Oc1ccc(cc1)Cl)/N XIBXUAZIZXDFTG-UHFFFAOYSA-N 82260 InChI=1S/C14H13Cl2N2O2PS/c1-10(17)18-21(22,19-13-6-2-11(15)3-7-13)20-14-8-4-12(16)5-9-14/h2-9H,1H3,(H2,17,18,22) C19140 cpd20401 MNXM76621 Pindone Pindone C14H13O3 229 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(C(C)(C)C)[C-]1C(=O)c2c(C1=O)cccc2 UHKWVLKCARFEPF-UHFFFAOYSA-N 82261 InChI=1S/C14H13O3/c1-14(2,3)13(17)10-11(15)8-6-4-5-7-9(8)12(10)16/h4-7H,1-3H3/q-1 C19141 cpd20402 MNXM45014 Butopyronoxyl Butopyronoxyl C12H18O4 226 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCOC(=O)C1=CC(=O)CC(O1)(C)C OKIJSNGRQAOIGZ-UHFFFAOYSA-N 82262 InChI=1S/C12H18O4/c1-4-5-6-15-11(14)10-7-9(13)8-12(2,3)16-10/h7H,4-6,8H2,1-3H3 C19142 cpd20403 MNXM50480 Dibutyl succinate Dibutyl succinate C12H22O4 230 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCOC(=O)CCC(=O)OCCCC YUXIBTJKHLUKBD-UHFFFAOYSA-N 82263 InChI=1S/C12H22O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-10H2,1-2H3 C19143 cpd20404 MNXM87922 Trifenmorph Trifenmorph C23H24NO 329 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O1CC[NH+](CC1)C(c1ccccc1)(c1ccccc1)c1ccccc1 ZJMLMBICUVVJDX-UHFFFAOYSA-O 82264 InChI=1S/C23H23NO/c1-4-10-20(11-5-1)23(21-12-6-2-7-13-21,22-14-8-3-9-15-22)24-16-18-25-19-17-24/h1-15H,16-19H2/p+1 C19144 cpd20405 MNXM78245 Propyl isome Propyl isome C20H26O6 362 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCOC(=O)[CH]1[CH](C)Cc2c([CH]1C(=O)OCCC)cc1c(c2)OCO1 UEKQGZQLUMSLNW-UHFFFAOYSA-N 82265 InChI=1S/C20H26O6/c1-4-6-23-19(21)17-12(3)8-13-9-15-16(26-11-25-15)10-14(13)18(17)20(22)24-7-5-2/h9-10,12,17-18H,4-8,11H2,1-3H3 C19145 cpd20406 MNXM81922 Sesamex Sesamex C15H22O6 298 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOCCOCCO[CH](Oc1ccc2c(c1)OCO2)C WABPPBHOPMUJHV-UHFFFAOYSA-N 82266 InChI=1S/C15H22O6/c1-3-16-6-7-17-8-9-18-12(2)21-13-4-5-14-15(10-13)20-11-19-14/h4-5,10,12H,3,6-9,11H2,1-2H3 C19146 cpd20407 MNXM76943 Piperonyl sulfoxide Piperonyl sulfoxide C18H28O3S 324 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCS(=O)[CH](Cc1ccc2c(c1)OCO2)C ATTZFSUZZUNHBP-UHFFFAOYSA-N 82267 InChI=1S/C18H28O3S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17/h9-10,13,15H,3-8,11-12,14H2,1-2H3 C19147 cpd20408 MNXM81334 S-Seven S-Seven C14H13Cl2O2PS 346 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=S)(c1ccccc1)Oc1ccc(cc1Cl)Cl PNAAEIYEUKNTMO-UHFFFAOYSA-N 82268 InChI=1S/C14H13Cl2O2PS/c1-2-17-19(20,12-6-4-3-5-7-12)18-14-9-8-11(15)10-13(14)16/h3-10H,2H2,1H3 C19148 cpd20409 MNXM83406 TCA-ethadyl TCA-ethadyl C6H4Cl6O4 350 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(C(Cl)(Cl)Cl)OCCOC(=O)C(Cl)(Cl)Cl SSDZRWBPFCFZGB-UHFFFAOYSA-N 82269 InChI=1S/C6H4Cl6O4/c7-5(8,9)3(13)15-1-2-16-4(14)6(10,11)12/h1-2H2 C19149 cpd20410 MNXM50608 Diethyldithiocarbamic acid Diethyldithiocarbamic acid C5H10NS2 149 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCN(C(=S)[S-])CC LMBWSYZSUOEYSN-UHFFFAOYSA-M 41796 InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)/p-1 C19150 DIETHYLDITHIOCARBAMATE cpd20411 MNXM8439 Coenzyme F420-3 Coenzyme F420-3 C34H38N6O21P 902 ModelSEED -5 1 0 null 0 10000000 10000000 null null null O=C(N[C@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])CC[C@@H](C(=O)[O-])NC(=O)[C@@H](OP(=O)(OC[C@H]([C@H]([C@H](Cn1c2cc(O)ccc2cc2c1nc(O)nc2=O)O)O)O)[O-])C RFMKQXORIIBSKL-LROHGRLLSA-H 59537;59539;59923 InChI=1S/C34H43N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,10-11,14,18-20,22-23,27,42-43,48H,4-9,12-13H2,1H3,(H10,35,36,37,38,39,41,44,45,46,47,49,50,51,52,53,54,55,56,57,58,59)/p-6/t14-,18-,19-,20-,22-,23+,27-/m0/s1 C19151 CPD-19655;CPD-7613 cpd20412 MNXM2110 Coenzyme F420-1 Coenzyme F420-1 C24H26N4O15P 644 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H](C(=O)[O-])NC(=O)[C@@H](OP(=O)(OC[C@H]([C@H]([C@H](Cn1c2cc(O)ccc2cc2c1nc(O)nc2=O)O)O)O)[O-])C VXLZCIMPZIERNZ-LADHFWMSSA-J 59536;59543;59920 InChI=1S/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,30-31,34H,4-5,8-9H2,1H3,(H6,25,26,27,29,32,33,35,36,37,38,39,40,41)/p-4/t10-,14-,16-,17+,19-/m0/s1 C19152 f420_1 CPD-7607 cpd20413 MNXM2374 Coenzyme F420-0 Coenzyme F420-0 C19H20N3O12P 515 ModelSEED -2 1 0 null 0 10000000 10000000 null null null Oc1ccc2c(c1)n(C[C@@H]([C@@H]([C@@H](COP(=O)(O[C@H](C(=O)[O-])C)[O-])O)O)O)c1c(c2)c(=O)nc(n1)O OLEQJMXJEZZMHZ-GQPBWUKJSA-K 59531;59532;59907 InChI=1S/C19H22N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,8,13-15,24-26H,6-7H2,1H3,(H4,20,21,23,27,28,29,30,31,32)/p-3/t8-,13-,14+,15-/m0/s1 C19153 f420_0 CPD-10333 cpd20414 MNXM2888 (2S)-2-Phospholactate (2S)-2-Phospholactate C3H4O6P 170 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](OP(=O)([O-])[O-])C CSZRNWHGZPKNKY-REOHCLBHSA-K 45013;59433;59906 InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-3/t2-/m0/s1 C19156 2plac__L S-PHOSPHOLACTATE cpd20415 MNXM87116 Thorium-232 Thorium-232 Th 232 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [232Th] ZSLUVFAKFWKJRC-UHFFFAOYSA-N HMDB29215 33385 InChI=1S/Th C19157 cpd20416 MNXM44376 Bis(chloromethyl) ether Bis(chloromethyl) ether C2H4Cl2O 114 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCOCCl HRQGCQVOJVTVLU-UHFFFAOYSA-N 82270 InChI=1S/C2H4Cl2O/c3-1-5-2-4/h1-2H2 C19158 cpd20417 MNXM77125 Plutonium Plutonium Pu 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [Pu] OYEHPCDNVJXUIW-UHFFFAOYSA-N 33388 InChI=1S/Pu C19159 cpd20418 MNXM46449 Chloromethyl methyl ether Chloromethyl methyl ether C2H5ClO 80 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COCCl XJUZRXYOEPSWMB-UHFFFAOYSA-N HMDB31332 82271 InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3 C19160 cpd20419 MNXM16698 Chromium (VI) Chromium (VI) Cr 52 ModelSEED 6 1 0 null 0 10000000 10000000 null null null [Cr+6] JOPOVCBBYLSVDA-UHFFFAOYSA-N 33007 InChI=1S/Cr/q+6 C19161 CR+6 cpd20420 MNXM75193 Phosphorus-32 Phosphorus-32 P 31 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [32P] OAICVXFJPJFONN-UHFFFAOYSA-N HMDB01315 28659;26080;8168;30207;37971;37972;37973 InChI=1S/P C06262;C19162 cpd20421 MNXM52499 Erionite Erionite null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 82272 C19163 cpd20422 MNXM44370 Sulfur mustard Sulfur mustard C4H8Cl2S 158 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCCSCCCl QKSKPIVNLNLAAV-UHFFFAOYSA-N 25434 InChI=1S/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2 C19164 cpd20423 MNXM43480 Benzal chloride Benzal chloride C7H6Cl2 160 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC(c1ccccc1)Cl CAHQGWAXKLQREW-UHFFFAOYSA-N 82273 InChI=1S/C7H6Cl2/c8-7(9)6-4-2-1-3-5-6/h1-5,7H C19165 cpd20424 MNXM43612 Benzotrichloride Benzotrichloride C7H5Cl3 194 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC(c1ccccc1)(Cl)Cl XEMRAKSQROQPBR-UHFFFAOYSA-N 82274 InChI=1S/C7H5Cl3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H C19166 cpd20425 MNXM43660 Benzyl chloride Benzyl chloride C7H7Cl 126 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCc1ccccc1 KCXMKQUNVWSEMD-UHFFFAOYSA-N HMDB59882 615597;51506 InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2 C19167 cpd20426 MNXM43625 Benzoyl chloride Benzoyl chloride C7H5ClO 140 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC(=O)c1ccccc1 PASDCCFISLVPSO-UHFFFAOYSA-N 82275 InChI=1S/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H C19168 cpd20427 MNXM37384 4-Chloro-ortho-toluidine 4-Chloro-ortho-toluidine C7H8ClN 141 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(c(c1)C)N CXNVOWPRHWWCQR-UHFFFAOYSA-N 82276 InChI=1S/C7H8ClN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3 C19169 cpd20428 MNXM46502 Chlorozotocin Chlorozotocin C9H16ClN3O7 313 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCCN(C(=O)N[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)C=O)N=O MKQWTWSXVILIKJ-LXGUWJNJSA-N 82277 InChI=1S/C9H16ClN3O7/c10-1-2-13(12-20)9(19)11-5(3-14)7(17)8(18)6(16)4-15/h3,5-8,15-18H,1-2,4H2,(H,11,19)/t5-,6+,7+,8+/m0/s1 C19170 cpd20429 MNXM499655 Cobalt Cobalt Co 59 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [Co] GUTLYIVDDKVIGB-UHFFFAOYSA-N 27638;23335;3788 InChI=1S/Co C19171 cpd20430 MNXM47781 Creosotes Creosotes null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 82278 C19172 cpd20431 MNXM48176 Cyclopenta[cd]pyrene Cyclopenta[cd]pyrene C18H10 226 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1cc2ccc3c4c2c(c1)cc1c4c(C=C1)cc3 BZCXQYVNASLLQO-UHFFFAOYSA-N 82279 InChI=1S/C18H10/c1-2-11-4-6-13-7-5-12-8-9-15-10-14(3-1)16(11)18(13)17(12)15/h1-10H C19173 cpd20432 MNXM50427 Dibenzo[a,l]pyrene Dibenzo[a,l]pyrene C24H14 302 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)c1c3ccccc3c3c4c1c(c2)ccc4ccc3 JNTHRSHGARDABO-UHFFFAOYSA-N HMDB60116 35861 InChI=1S/C24H14/c1-2-8-18-16(6-1)14-17-13-12-15-7-5-11-20-19-9-3-4-10-21(19)24(18)23(17)22(15)20/h1-14H C19174 CN0016 cpd20433 MNXM50985 Dimethylcarbamoyl chloride Dimethylcarbamoyl chloride C3H6ClNO 107 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN(C(=O)Cl)C YIIMEMSDCNDGTB-UHFFFAOYSA-N 82280 InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3 C19175 cpd20434 MNXM32159 1,2-Dimethylhydrazine 1,2-Dimethylhydrazine C2H8N2 60 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNNC DIIIISSCIXVANO-UHFFFAOYSA-N 73755;73760 InChI=1S/C2H8N2/c1-3-4-2/h3-4H,1-2H3 C19176 cpd20435 MNXM50969 Dimethyl sulfate Dimethyl sulfate C2H6O4S 126 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COS(=O)(=O)OC VAYGXNSJCAHWJZ-UHFFFAOYSA-N 59050;371544 InChI=1S/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3 C19177 cpd20436 MNXM63743 N-Nitroso-N-ethylurea N-Nitroso-N-ethylurea C3H7N3O2 117 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCN(C(=O)N)N=O FUSGACRLAFQQRL-UHFFFAOYSA-N 23995 InChI=1S/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7) C19178 cpd20437 MNXM57320 Indium phosphide Indium phosphide InP 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 82281 C19179 cpd20438 MNXM34830 2-Amino-3-methylimidazo[4,5-f]quinoline 2-Amino-3-methylimidazo[4,5-f]quinoline C11H11N4 198 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Nc1[nH+]c2c(n1C)ccc1c2cccn1 ARZWATDYIYAUTA-UHFFFAOYSA-O HMDB29706 42725 InChI=1S/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14)/p+1 C19180 cpd20439 MNXM61774 Methyl methanesulfonate Methyl methanesulfonate C2H6O3S 110 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COS(=O)(=O)C MBABOKRGFJTBAE-UHFFFAOYSA-N 25255 InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3 C19181 CPD-7038 cpd20440 MNXM88142 Tris(2,3-dibromopropyl) phosphate Tris(2,3-dibromopropyl) phosphate C9H15Br6O4P 698 ModelSEED 0 1 0 null 0 10000000 10000000 null null null BrC[CH](COP(=O)(OC[CH](CBr)Br)OC[CH](CBr)Br)Br PQYJRMFWJJONBO-UHFFFAOYSA-N 82282 InChI=1S/C9H15Br6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2 C19182 cpd20441 MNXM88293 Tungsten carbide Tungsten carbide CW 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 82283 C19183 cpd20442 MNXM44769 Vinyl bromide Vinyl bromide C2H3Br 107 ModelSEED 0 1 0 null 0 10000000 10000000 null null null BrC=C INLLPKCGLOXCIV-UHFFFAOYSA-N 51311 InChI=1S/C2H3Br/c1-2-3/h2H,1H2 C19184 cpd20443 MNXM53627 Vinyl fluoride Vinyl fluoride C2H3F 46 ModelSEED 0 1 0 null 0 10000000 10000000 null null null FC=C XUCNUKMRBVNAPB-UHFFFAOYSA-N 51314 InChI=1S/C2H3F/c1-2-3/h2H,1H2 C19185 CPD-19022 cpd20444 MNXM34868 2-Amino-9H-pyrido[2,3-b]indole 2-Amino-9H-pyrido[2,3-b]indole C11H9N3 183 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1ccc2c(n1)[nH]c1c2cccc1 FJTNLJLPLJDTRM-UHFFFAOYSA-N HMDB33141 82284 InChI=1S/C11H9N3/c12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h1-6H,(H3,12,13,14) C19186 cpd20445 MNXM37243 para-Aminoazobenzene para-Aminoazobenzene C12H11N3 197 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1ccc(cc1)/N=N/c1ccccc1 QPQKUYVSJWQSDY-CCEZHUSRSA-N 233869 InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+ C19187 cpd20446 MNXM65845 ortho-Aminoazotoluene ortho-Aminoazotoluene C14H15N3 225 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc(ccc1N)/N=N/c1ccccc1C PFRYFZZSECNQOL-WUKNDPDISA-N 82285 InChI=1S/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3/b17-16+ C19188 cpd20447 MNXM34853 2-Amino-5-(5-nitro-2-furyl)-1,3,4-thiadiazole 2-Amino-5-(5-nitro-2-furyl)-1,3,4-thiadiazole C6H4N4O3S 212 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1nnc(s1)c1ccc(o1)N(=O)=O SXZZHGJWUBJKHH-UHFFFAOYSA-N 82286 InChI=1S/C6H4N4O3S/c7-6-9-8-5(14-6)3-1-2-4(13-3)10(11)12/h1-2H,(H2,7,9) C19189 cpd20448 MNXM87666 Trehalose-6,6'-dibehenate Trehalose-6,6'-dibehenate C56H106O13 986 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O ZLJJDBSDZSZVTF-LXOQPCSCSA-N 82287 InChI=1S/C56H106O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(57)65-43-45-49(59)51(61)53(63)55(67-45)69-56-54(64)52(62)50(60)46(68-56)44-66-48(58)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-46,49-56,59-64H,3-44H2,1-2H3/t45-,46-,49-,50-,51+,52+,53-,54-,55-,56-/m1/s1 C19190 cpd20449 MNXM65846 ortho-Anisidine ortho-Anisidine C7H9NO 123 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccccc1N VMPITZXILSNTON-UHFFFAOYSA-N 82288 InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3 C19191 cpd20450 MNXM42272 Antimony trioxide Antimony trioxide O3Sb2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 82289 C19192 cpd20451 MNXM43007 Auramine Auramine C17H22N3 267 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CN(c1ccc(cc1)C(=[NH2+])c1ccc(cc1)N(C)C)C JPIYZTWMUGTEHX-UHFFFAOYSA-O 51874;87485 InChI=1S/C17H21N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,18H,1-4H3/p+1 C19193 cpd20452 MNXM43139 Azaserine Azaserine C5H8N3O4 173 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([NH3+])COC(=O)C=[N+]=N LMTILILZEHPNAP-VKHMYHEASA-O 74846 InChI=1S/C5H7N3O4/c6-3(5(10)11)2-12-4(9)1-8-7/h1,3,7H,2,6H2/p+1/t3-/m0/s1 C19194 cpd20453 MNXM43478 Benz[j]aceanthrylene Benz[j]aceanthrylene C20H12 252 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)ccc1c2cc2cccc3c2c1C=C3 OSKRAISUPBTHCP-UHFFFAOYSA-N 82290 InChI=1S/C20H12/c1-2-7-16-13(4-1)8-10-17-18-11-9-14-5-3-6-15(20(14)18)12-19(16)17/h1-12H C19195 cpd20454 MNXM43551 Benzo[j]fluoranthene Benzo[j]fluoranthene C20H12 252 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)ccc1c2c2cccc3c2c1ccc3 KHNYNFUTFKJLDD-UHFFFAOYSA-N 82291 InChI=1S/C20H12/c1-2-8-15-13(5-1)11-12-17-16-9-3-6-14-7-4-10-18(19(14)16)20(15)17/h1-12H C19196 cpd20455 MNXM43542 Benzo[c]phenanthrene Benzo[c]phenanthrene C18H12 228 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)ccc1c2c2ccccc2cc1 TUAHORSUHVUKBD-UHFFFAOYSA-N 82292 InChI=1S/C18H12/c1-3-7-16-13(5-1)9-11-15-12-10-14-6-2-4-8-17(14)18(15)16/h1-12H C19197 cpd20456 MNXM43667 Benzyl violet 4B Benzyl violet 4B C39H41N3NaO6S2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCN(c1ccc(cc1)/C(=C/1\C=C/C(=[N+](/Cc2cccc(c2)S(=O)(=O)[O-])\CC)/C=C1)/c1ccc(cc1)N(C)C)Cc1ccc(cc1)S(=O)(=O)[O-].[Na] CIGATVLAEMOWGZ-UHFFFAOYSA-N 82293 InChI=1S/C39H41N3O6S2.Na/c1-5-41(27-29-10-24-37(25-11-29)49(43,44)45)35-20-14-32(15-21-35)39(31-12-18-34(19-13-31)40(3)4)33-16-22-36(23-17-33)42(6-2)28-30-8-7-9-38(26-30)50(46,47)48;/h7-26H,5-6,27-28H2,1-4H3,(H-,43,44,45,46,47,48);/q;+1 C19198 cpd20457 MNXM34336 2,2-Bis(bromomethyl)propane-1,3-diol 2,2-Bis(bromomethyl)propane-1,3-diol C5H10Br2O2 262 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC(CBr)(CBr)CO CHUGKEQJSLOLHL-UHFFFAOYSA-N 82294 InChI=1S/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2 C19199 cpd20458 MNXM44475 Bitumens Bitumens null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 82295 C19200 cpd20459 MNXM43779 beta-Butyrolactone beta-Butyrolactone C4H6O2 86 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH]1CC(=O)O1 GSCLMSFRWBPUSK-UHFFFAOYSA-N 82296 InChI=1S/C4H6O2/c1-3-2-4(5)6-3/h3H,2H2,1H3 C19201 cpd20460 MNXM45564 Carbon black Carbon black null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 82297 C19202 cpd20461 MNXM77177 Poligeenan Poligeenan C12H16O15R2S2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[CH]3CO[CH]2[C@H]([CH](O3)*)OS(=O)(=O)O*)[C@@H]([C@H]([C@H]1OS(=O)(=O)O*)O*)O 82298 C19203 cpd20462 MNXM46343 Chlorendic acid Chlorendic acid C9H2Cl6O4 386 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]1[CH](C(=O)[O-])C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl DJKGDNKYTKCJKD-UHFFFAOYSA-L 76603 InChI=1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)/p-2 C19204 cpd20463 MNXM36368 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone C5H3Cl3O3 216 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC(C1=C(Cl)C(=O)O[CH]1O)Cl WNTRMRXAGJOLCU-UHFFFAOYSA-N 82299 InChI=1S/C5H3Cl3O3/c6-2-1(3(7)8)4(9)11-5(2)10/h3-4,9H C19205 cpd20464 MNXM32745 1-Chloro-2-methylpropene 1-Chloro-2-methylpropene C4H7Cl 90 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC=C(C)C KWISWUFGPUHDRY-UHFFFAOYSA-N 82300 InChI=1S/C4H7Cl/c1-4(2)3-5/h3H,1-2H3 C19206 cpd20465 MNXM37383 4-Chloro-ortho-phenylenediamine 4-Chloro-ortho-phenylenediamine C6H7ClN2 142 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(c(c1)N)N BXIXXXYDDJVHDL-UHFFFAOYSA-N 82301 InChI=1S/C6H7ClN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2 C19207 cpd20466 MNXM46478 Chloroprene Chloroprene C4H5Cl 88 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC(=C)Cl YACLQRRMGMJLJV-UHFFFAOYSA-N 39481 InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2 C19208 cpd20467 MNXM46724 CI Acid red 114 CI Acid red 114 C37H28N4Na2O10S3 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)c1cc(cc2c1c(/N=N\c1ccc(cc1C)c1ccc(c(c1)C)/N=N/c1ccc(cc1)OS(=O)(=O)c1ccc(cc1)C)c(cc2)O)S(=O)(=O)[O-].[Na].[Na] HNBQFKZSMFFZQY-WDINFOTDSA-L 82302 InChI=1S/C37H30N4O10S3.2Na/c1-22-4-13-30(14-5-22)54(49,50)51-29-11-9-28(10-12-29)38-39-32-15-6-25(18-23(32)2)26-7-16-33(24(3)19-26)40-41-37-34(42)17-8-27-20-31(52(43,44)45)21-35(36(27)37)53(46,47)48;;/h4-21,42H,1-3H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2/b39-38+,41-40-;; C19209 cpd20468 MNXM46725 CI Basic red 9 CI Basic red 9 C19H18ClN3 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH2+]=C1C=C/C(=C(\c2ccc(cc2)N)/c2ccc(cc2)N)/C=C1.Cl JUQPZRLQQYSMEQ-UHFFFAOYSA-N 82303;87663 InChI=1S/C19H17N3.ClH/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;/h1-12,20H,21-22H2;1H C19210 cpd20469 MNXM32709 1-Amino-2,4-dibromoanthraquinone 1-Amino-2,4-dibromoanthraquinone C14H7Br2NO2 381 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Brc1cc(Br)c(c2c1C(=O)c1ccccc1C2=O)N ZINRVIQBCHAZMM-UHFFFAOYSA-N 82304 InChI=1S/C14H7Br2NO2/c15-8-5-9(16)12(17)11-10(8)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,17H2 C19211 cpd20470 MNXM723652 Bromochloroacetic acid Bromochloroacetic acid C2HBrClO2 173 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](Br)Cl GEHJBWKLJVFKPS-UHFFFAOYSA-M 64206 InChI=1S/C2H2BrClO2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1 C19212 cpd20471 MNXM499453 CI Direct Blue 15 CI Direct Blue 15 C34H28N6Na4O16S4 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(ccc1/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(c(c1)/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-])OC.[Na].[Na].[Na].[Na] InChI=1S/C34H28N6O16S4.Na4.H4/c1-55-25-6-4-15(9-24(25)38-40-32-28(60(52,53)54)12-18-8-20(58(46,47)48)14-22(36)30(18)34(32)42)16-3-5-23(26(10-16)56-2)37-39-31-27(59(49,50)51)11-17-7-19(57(43,44)45)13-21(35)29(17)33(31)41;;;;;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;;;;;/b39-37+,40-38+;;;;;;;; cpd20472 MNXM47056 Citrus Red No.2 Citrus Red No.2 C18H16N2O3 308 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc(c(c1)/N=N/c1c(O)ccc2c1cccc2)OC GJUABKCEXOMRPQ-FMQUCBEESA-N HMDB37521 82306 InChI=1S/C18H16N2O3/c1-22-13-8-10-17(23-2)15(11-13)19-20-18-14-6-4-3-5-12(14)7-9-16(18)21/h3-11,21H,1-2H3/b20-19+ C19214 cpd20473 MNXM154892 Cobalt sulfate Cobalt sulfate H14CoO11S 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)[O-].O.O.O.O.O.O.O.[Co+2] MEYVLGVRTYSQHI-UHFFFAOYSA-L 91244 InChI=1S/Co.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2 C19215 cpd20474 MNXM67608 para-Cresidine para-Cresidine C8H11NO 137 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc(cc1N)C WXWCDTXEKCVRRO-UHFFFAOYSA-N 82307 InChI=1S/C8H11NO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,9H2,1-2H3 C19216 cpd20475 MNXM63074 N,N'-Diacetylbenzidine N,N'-Diacetylbenzidine C16H16N2O2 268 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)Nc1ccc(cc1)c1ccc(cc1)NC(=O)C CZVHCFKUXGRABC-UHFFFAOYSA-N 82308 InChI=1S/C16H16N2O2/c1-11(19)17-15-7-3-13(4-8-15)14-5-9-16(10-6-14)18-12(2)20/h3-10H,1-2H3,(H,17,19)(H,18,20) C19217 cpd20476 MNXM34509 2,4-Diaminoanisole 2,4-Diaminoanisole C7H10N2O 138 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc(cc1N)N BAHPQISAXRFLCL-UHFFFAOYSA-N 82309 InChI=1S/C7H10N2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,8-9H2,1H3 C19218 CPD-17563 cpd20477 MNXM50412 Dibenz[a,h]acridine Dibenz[a,h]acridine C21H13N 279 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)c1cc3ccc4c(c3nc1cc2)cccc4 JNCSIWAONQTVCF-UHFFFAOYSA-N 82310 InChI=1S/C21H13N/c1-3-7-17-14(5-1)11-12-20-19(17)13-16-10-9-15-6-2-4-8-18(15)21(16)22-20/h1-13H C19219 cpd20478 MNXM50414 Dibenz[a,j]acridine Dibenz[a,j]acridine C21H13N 279 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)ccc1c2cc2c(n1)ccc1c2cccc1 ANUCHZVCBDOPOX-UHFFFAOYSA-N 82311 InChI=1S/C21H13N/c1-3-7-16-14(5-1)9-11-20-18(16)13-19-17-8-4-2-6-15(17)10-12-21(19)22-20/h1-13H C19220 cpd20479 MNXM39220 7H-Dibenzo[c,g]carbazole 7H-Dibenzo[c,g]carbazole C20H13N 267 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1 STJXCDGCXVZHDU-UHFFFAOYSA-N 82312 InChI=1S/C20H13N/c1-3-7-15-13(5-1)9-11-17-19(15)20-16-8-4-2-6-14(16)10-12-18(20)21-17/h1-12,21H C19221 cpd20480 MNXM50425 Dibenzo[a,h]pyrene Dibenzo[a,h]pyrene C24H14 302 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4c1c(c3)cccc1 RXUSYFJGDZFVND-UHFFFAOYSA-N 82313 InChI=1S/C24H14/c1-3-7-19-15(5-1)13-17-9-12-22-20-8-4-2-6-16(20)14-18-10-11-21(19)23(17)24(18)22/h1-14H C19222 cpd20481 MNXM50426 Dibenzo[a,i]pyrene Dibenzo[a,i]pyrene C24H14 302 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4cc1c3cccc1 TUGYIJVAYAHHHM-UHFFFAOYSA-N 82314 InChI=1S/C24H14/c1-3-7-19-15(5-1)13-17-9-10-18-14-16-6-2-4-8-20(16)22-12-11-21(19)23(17)24(18)22/h1-14H C19223 cpd20482 MNXM34418 2,3-Dibromo-1-propanol 2,3-Dibromo-1-propanol C3H6Br2O 218 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH](CBr)Br QWVCIORZLNBIIC-UHFFFAOYSA-N 19310 InChI=1S/C3H6Br2O/c4-1-3(5)2-6/h3,6H,1-2H2 C19224 cpd20483 MNXM35991 3,3'-Dichlorobenzidine 3,3'-Dichlorobenzidine C12H10Cl2N2 252 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N HUWXDEQWWKGHRV-UHFFFAOYSA-N 82315 InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2 C19225 cpd20484 MNXM35990 3,3'-Dichloro-4,4'-diaminodiphenyl ether 3,3'-Dichloro-4,4'-diaminodiphenyl ether C12H10Cl2N2O 268 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1ccc(cc1Cl)Oc1ccc(c(c1)Cl)N IVVWBIJMWBNKFV-UHFFFAOYSA-N 82316 InChI=1S/C12H10Cl2N2O/c13-9-5-7(1-3-11(9)15)17-8-2-4-12(16)10(14)6-8/h1-6H,15-16H2 C19226 cpd20485 MNXM32145 1,2-Diethylhydrazine 1,2-Diethylhydrazine C4H12N2 88 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCNNCC YCBOYOYVDOUXLH-UHFFFAOYSA-N 82317 InChI=1S/C4H12N2/c1-3-5-6-4-2/h5-6H,3-4H2,1-2H3 C19227 cpd20486 MNXM50700 Diglycidyl resorcinol ether Diglycidyl resorcinol ether C12H14O4 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O1C[CH]1COc1cccc(c1)OC[CH]1OC1 WPYCRFCQABTEKC-UHFFFAOYSA-N 82318 InChI=1S/C12H14O4/c1-2-9(13-5-11-7-15-11)4-10(3-1)14-6-12-8-16-12/h1-4,11-12H,5-8H2 C19228 cpd20487 MNXM50813 Dihydrosafrole Dihydrosafrole C10H12O2 164 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCc1ccc2c(c1)OCO2 MYEIDJPOUKASEC-UHFFFAOYSA-N 82319 InChI=1S/C10H12O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h4-6H,2-3,7H2,1H3 C19229 cpd20488 MNXM50887 Diisopropyl sulfate Diisopropyl sulfate C6H14O4S 182 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(OS(=O)(=O)OC(C)C)C HWBLTYHIEYOAOL-UHFFFAOYSA-N 82320 InChI=1S/C6H14O4S/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3 C19230 cpd20489 MNXM50349 3,3'-Dimethoxybenzidine 3,3'-Dimethoxybenzidine C14H16N2O2 244 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(ccc1N)c1ccc(c(c1)OC)N JRBJSXQPQWSCCF-UHFFFAOYSA-N 82321 InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3 C19231 CPD0-1477 cpd20490 MNXM87556 trans-2-[(Dimethylamino)methylimino]-5-[2-(5-nitro-2- furyl)-vinyl]-1,3,4-oxadiazole trans-2-[(Dimethylamino)methylimino]-5-[2-(5-nitro-2- furyl)-vinyl]-1,3,4-oxadiazole C11H11N5O4 277 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN(/C=N/c1nnc(o1)/C=C/c1ccc(o1)N(=O)=O)C QLKWZSDBTUTCIJ-PPRDQHCASA-N 82322 InChI=1S/C11H11N5O4/c1-15(2)7-12-11-14-13-9(20-11)5-3-8-4-6-10(19-8)16(17)18/h3-7H,1-2H3/b5-3+,12-7+ C19232 cpd20491 MNXM13817 1,1-Dimethylhydrazine 1,1-Dimethylhydrazine C2H8N2 60 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN(N)C RHUYHJGZWVXEHW-UHFFFAOYSA-N 18853 InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3 C19233 cpd20492 MNXM36147 3,7-Dinitrofluoranthene 3,7-Dinitrofluoranthene C16H8N2O4 292 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1cccc2c1c1cccc3c1c2ccc3N(=O)=O WAAHHGKGQYVTNS-UHFFFAOYSA-N 82323 InChI=1S/C16H8N2O4/c19-17(20)13-8-7-10-9-3-2-6-14(18(21)22)16(9)12-5-1-4-11(13)15(10)12/h1-8H C19234 cpd20493 MNXM36152 3,9-Dinitrofluoranthene 3,9-Dinitrofluoranthene C16H8N2O4 292 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1ccc2c(c1)c1ccc(c3c1c2ccc3)N(=O)=O FGDKXSJXYFAHHH-UHFFFAOYSA-N 82324 InChI=1S/C16H8N2O4/c19-17(20)9-4-5-10-11-2-1-3-13-15(18(21)22)7-6-12(16(11)13)14(10)8-9/h1-8H C19235 cpd20494 MNXM51276 Disperse Blue 1 Disperse Blue 1 C14H12N4O2 268 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1c2c(N)ccc(c2C(=O)c2c1c(N)ccc2N)N JSFUMBWFPQSADC-UHFFFAOYSA-N 82325 InChI=1S/C14H12N4O2/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4H,15-18H2 C19236 cpd20495 MNXM32194 1,2-Epoxybutane 1,2-Epoxybutane C4H8O 72 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH]1CO1 RBACIKXCRWGCBB-UHFFFAOYSA-N 82326 InChI=1S/C4H8O/c1-2-4-3-5-4/h4H,2-3H2,1H3 C19237 12-Epoxybutane cpd20496 MNXM724650 Ethyl acrylate Ethyl acrylate C5H8O2 100 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOC(=O)C=C JIGUQPWFLRLWPJ-UHFFFAOYSA-N HMDB33978 82327 InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3 C19238 cpd20497 MNXM52778 Ethyl methanesulfonate Ethyl methanesulfonate C3H8O3S 124 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOS(=O)(=O)C PLUBXMRUUVWRLT-UHFFFAOYSA-N 23994 InChI=1S/C3H8O3S/c1-3-6-7(2,4)5/h3H2,1-2H3 C19239 cpd20498 MNXM64611 Nifurthiazole Nifurthiazole C8H6N4O4S 254 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CNNc1scc(n1)c1ccc(o1)N(=O)=O DUWYZHLZDVCZIO-UHFFFAOYSA-N 82328 InChI=1S/C8H6N4O4S/c13-4-9-11-8-10-5(3-17-8)6-1-2-7(16-6)12(14)15/h1-4H,(H,9,13)(H,10,11) C19240 cpd20499 MNXM5163 Fumonisin B1 Fumonisin B1 C34H56NO15 721 ModelSEED -3 1 0 null 0 10000000 10000000 null null null CCCC[C@H]([C@H]([C@@H](OC(=O)C[C@@H](C(=O)[O-])CC(=O)[O-])C[C@H](C[C@@H](CCCC[C@H](C[C@@H]([C@@H]([NH3+])C)O)O)O)C)OC(=O)C[C@@H](C(=O)[O-])CC(=O)[O-])C UVBUBMSSQKOIBE-DSLOAKGESA-K HMDB34702 38221;94970;62554 InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/p-3/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1 C19241 CPD-13181 cpd20500 MNXM53997 Fumonisin B2 Fumonisin B2 C34H56NO14 705 ModelSEED -3 1 0 null 0 10000000 10000000 null null null CCCC[C@H]([C@H]([C@@H](OC(=O)C[C@H](C(=O)[O-])CC(=O)[O-])C[C@H](CCCCCC[C@H](C[C@@H]([C@@H]([NH3+])C)O)O)C)OC(=O)C[C@H](C(=O)[O-])CC(=O)[O-])C UXDPXZQHTDAXOZ-STOIETHLSA-K HMDB34703 38225 InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/p-3/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1 C19242 cpd20501 MNXM54069 Fusarin C Fusarin C C23H29NO7 431 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC[C@@]1(O)NC(=O)[C@@]2([C@H]1O2)C(=O)/C(=C/C=C/C(=C/C(=C/C(=C\C)/C(=O)OC)/C)/C)/C FZFYFSUIOSWLHW-UNZVFGKVSA-N HMDB33337 82329 InChI=1S/C23H29NO7/c1-6-17(19(27)30-5)13-15(3)12-14(2)8-7-9-16(4)18(26)23-20(31-23)22(29,10-11-25)24-21(23)28/h6-9,12-13,20,25,29H,10-11H2,1-5H3,(H,24,28)/b8-7+,14-12+,15-13+,16-9+,17-6+/t20-,22-,23-/m0/s1 C19243 CPD-18054 cpd20502 MNXM55095 Glu-P-1 Glu-P-1 C11H10N4 198 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1ccc2c(n1)n1cccc(c1n2)C AYLURHVFAYRSHT-UHFFFAOYSA-N HMDB29749 82330 InChI=1S/C11H10N4/c1-7-3-2-6-15-10(7)13-8-4-5-9(12)14-11(8)15/h2-6H,1H3,(H2,12,14) C19244 cpd20503 MNXM55096 Glu-P-2 Glu-P-2 C10H8N4 184 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1ccc2c(n1)n1ccccc1n2 BUXVIXBGMQXWGT-UHFFFAOYSA-N HMDB29748 82331 InChI=1S/C10H8N4/c11-8-5-4-7-10(13-8)14-6-2-1-3-9(14)12-7/h1-6H,(H2,11,13) C19245 cpd20504 MNXM724779 Glycidaldehyde Glycidaldehyde C3H4O2 72 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C1O[CH]1C=O IWYRWIUNAVNFPE-UHFFFAOYSA-N 82332 InChI=1S/C3H4O2/c4-1-3-2-5-3/h1,3H,2H2 C19246 cpd20505 MNXM55944 HC Blue No.1 HC Blue No.1 C11H17N3O4 255 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCCN(c1ccc(c(c1)N(=O)=O)NC)CCO MWJSMPQOVHQYTE-UHFFFAOYSA-N 82333 InChI=1S/C11H17N3O4/c1-12-10-3-2-9(8-11(10)14(17)18)13(4-6-15)5-7-16/h2-3,8,12,15-16H,4-7H2,1H3 C19247 cpd20506 MNXM56309 Hexachloroethane Hexachloroethane C2Cl6 234 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC(C(Cl)(Cl)Cl)(Cl)Cl VHHHONWQHHHLTI-UHFFFAOYSA-N 39227 InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8 C19248 HEXACHLOROETHANE cpd20507 MNXM34541 2,4-Hexadienal 2,4-Hexadienal C6H8O 96 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C/C=C/C=O BATOPAZDIZEVQF-MQQKCMAXSA-N 82334 InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+ C19249 cpd20508 MNXM56416 Hexamethylphosphoramide Hexamethylphosphoramide C6H18N3OP 179 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN(P(=O)(N(C)C)N(C)C)C GNOIPBMMFNIUFM-UHFFFAOYSA-N 24565 InChI=1S/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3 C19250 cpd20509 MNXM57295 Indeno[1,2,3-cd]pyrene Indeno[1,2,3-cd]pyrene C22H12 276 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)c1cc3cccc4c3c3c1c2ccc3cc4 SXQBHARYMNFBPS-UHFFFAOYSA-N 82335 InChI=1S/C22H12/c1-2-7-17-16(6-1)18-11-10-14-9-8-13-4-3-5-15-12-19(17)22(18)21(14)20(13)15/h1-12H C19251 cpd20510 MNXM60920 Magenta Magenta C20H20ClN3 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1ccc(cc1)/C(=C/1\C=CC(=[NH2+])C(=C1)C)/c1ccc(cc1)N.Cl NIKFYOSELWJIOF-SVFFXJIWSA-N 87665;82336 InChI=1S/C20H19N3.ClH/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;/h2-12,21H,22-23H2,1H3;1H/b20-14-,21-17?; C19252 cpd20511 MNXM34829 2-Amino-3-methyl-9H-pyrido[2,3-b]indole 2-Amino-3-methyl-9H-pyrido[2,3-b]indole C12H11N3 197 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc2c(nc1N)[nH]c1c2cccc1 IVLCGFRPPGNALI-UHFFFAOYSA-N 82337 InChI=1S/C12H11N3/c1-7-6-9-8-4-2-3-5-10(8)14-12(9)15-11(7)13/h2-6H,1H3,(H3,13,14,15) C19253 cpd20512 MNXM531730 MeIQ MeIQ C12H13N4 212 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Cc1cc2ncccc2c2c1n(C)c([nH+]2)N GMGWMIJIGUYNAY-UHFFFAOYSA-O HMDB29707 82338 InChI=1S/C12H12N4/c1-7-6-9-8(4-3-5-14-9)10-11(7)16(2)12(13)15-10/h3-6H,1-2H3,(H2,13,15)/p+1 C19254 cpd20513 MNXM61314 MeIQx MeIQx C11H11N5 213 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cnc2c(n1)c1nc(n(c1cc2)C)N DVCCCQNKIYNAKB-UHFFFAOYSA-N HMDB29864 76604 InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15) C19255 cpd20514 MNXM61467 Merphalan Merphalan C13H18Cl2N2O2 304 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCCN(c1ccc(cc1)C[CH](C(=O)[O-])[NH3+])CCCl SGDBTWWWUNNDEQ-UHFFFAOYSA-N 82339 InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19) C19256 cpd20515 MNXM35272 2-Methylaziridine 2-Methylaziridine C3H8N 57 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[CH]1C[NH2+]1 OZDGMOYKSFPLSE-UHFFFAOYSA-O 82340 InChI=1S/C3H7N/c1-3-2-4-3/h3-4H,2H2,1H3/p+1 C19257 cpd20516 MNXM61838 Methylazoxymethanol acetate Methylazoxymethanol acetate C4H8N2O3 132 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)OC/N=N(\O)/C BELPJCDYWUCHKF-WAYWQWQTSA-N 82341 InChI=1S/C4H8N2O3/c1-4(7)9-3-5-6(2)8/h3H2,1-2H3/b6-5- C19258 cpd20517 MNXM38227 5-Methylchrysene 5-Methylchrysene C19H14 242 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc2ccccc2c2c1c1ccccc1cc2 GOHBXWHNJHENRX-UHFFFAOYSA-N 82342 InChI=1S/C19H14/c1-13-12-15-7-3-4-8-16(15)18-11-10-14-6-2-5-9-17(14)19(13)18/h2-12H,1H3 C19259 cpd20518 MNXM37092 4,4'-Methylene bis(2-methylaniline) 4,4'-Methylene bis(2-methylaniline) C15H18N2 226 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1ccc(cc1C)Cc1ccc(c(c1)C)N WECDUOXQLAIPQW-UHFFFAOYSA-N 82343 InChI=1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3 C19260 cpd20519 MNXM35294 2-Methylimidazole 2-Methylimidazole C4H7N2 82 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Cc1[nH]cc[nH+]1 39837 C19261 cpd20520 MNXM37634 4-Methylimidazole 4-Methylimidazole C4H7N2 82 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Cc1c[nH]cn1 XLSZMDLNRCVEIJ-UHFFFAOYSA-N 40035 InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6) C19262 cpd20521 MNXM61763 Methyl isobutyl ketone Methyl isobutyl ketone C6H12O 100 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(CC(=O)C)C NTIZESTWPVYFNL-UHFFFAOYSA-N HMDB02939 82344 InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3 C19263 cpd20522 MNXM35249 2-Methyl-1-nitroanthraquinone 2-Methyl-1-nitroanthraquinone C15H9NO4 267 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1c2ccccc2C(=O)c2c1ccc(c2N(=O)=O)C FYXKXZFTZBYYNP-UHFFFAOYSA-N 82345 InChI=1S/C15H9NO4/c1-8-6-7-11-12(13(8)16(19)20)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,1H3 C19264 cpd20523 MNXM61939 Methylthiouracil Methylthiouracil C5H6N2OS 142 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]c1cc(C)nc(n1)[S-] HWGBHCRJGXAGEU-UHFFFAOYSA-N 82346 InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9) C19265 cpd20524 MNXM37070 4,4'-Bis(dimethylamino)benzophenone 4,4'-Bis(dimethylamino)benzophenone C17H20N2O 268 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN(c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C)C VVBLNCFGVYUYGU-UHFFFAOYSA-N 82347 InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 C19266 cpd20525 MNXM60011 Levofuraltadone Levofuraltadone C13H16N4O6 324 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1O[C@H](CN1/N=C/c1ccc(o1)N(=O)=O)CN1CCOCC1 YVQVOQKFMFRVGR-NGPAHMQLSA-N 82348 InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2/b14-7+/t11-/m0/s1 C19267 cpd20526 MNXM64665 Niridazole Niridazole C6H6N4O3S 214 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1NCCN1c1ncc(s1)N(=O)=O RDXLYGJSWZYTFJ-UHFFFAOYSA-N 82349 InChI=1S/C6H6N4O3S/c11-5-7-1-2-9(5)6-8-3-4(14-6)10(12)13/h3H,1-2H2,(H,7,11) C19268 cpd20527 MNXM38246 5-Nitroacenaphthene 5-Nitroacenaphthene C12H9NO2 199 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1ccc2c3c1cccc3CC2 CUARLQDWYSRQDF-UHFFFAOYSA-N 82350 InChI=1S/C12H9NO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2 C19269 cpd20528 MNXM35339 2-Nitroanisole 2-Nitroanisole C7H7NO3 153 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccccc1N(=O)=O CFBYEGUGFPZCNF-UHFFFAOYSA-N 48722 InChI=1S/C7H7NO3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3 C19270 CPD-17559 cpd20529 MNXM38891 6-Nitrochrysene 6-Nitrochrysene C18H11NO2 273 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1cc2c(c3c1cccc3)ccc1c2cccc1 UAWLTQJFZUYROA-UHFFFAOYSA-N 82351 InChI=1S/C18H11NO2/c20-19(21)18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11H C19271 cpd20530 MNXM64598 Nifuradene Nifuradene C8H8N4O4 224 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1NCCN1/N=C/c1ccc(o1)N(=O)=O VSVAVMVWTLLTCH-BJMVGYQFSA-N 82352 InChI=1S/C8H8N4O4/c13-8-9-3-4-11(8)10-5-6-1-2-7(16-6)12(14)15/h1-2,5H,3-4H2,(H,9,13)/b10-5+ C19272 cpd20531 MNXM63359 N-[4-(5-Nitro-2-furyl)-2-thiazolyl]acetamide N-[4-(5-Nitro-2-furyl)-2-thiazolyl]acetamide C9H7N3O4S 253 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)Nc1scc(n1)c1ccc(o1)N(=O)=O GYRMPDLIHUXUIG-UHFFFAOYSA-N 82353 InChI=1S/C9H7N3O4S/c1-5(13)10-9-11-6(4-17-9)7-2-3-8(16-7)12(14)15/h2-4H,1H3,(H,10,11,13) C19273 cpd20532 MNXM64748 Nitrogen mustard N-oxide Nitrogen mustard N-oxide C5H11Cl2NO 171 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCCN(=O)(CCCl)C AFLXUQUGROGEFA-UHFFFAOYSA-N 82354 InChI=1S/C5H11Cl2NO/c1-8(9,4-2-6)5-3-7/h2-5H2,1H3 C19274 cpd20533 MNXM64773 Nitromethane Nitromethane CH3NO2 61 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN(=O)=O LYGJENNIWJXYER-UHFFFAOYSA-N 77701 InChI=1S/CH3NO2/c1-2(3)4/h1H3 C19275 CPD-8133;CPD0-2073;N-BENZOYL-D-ARGININE-1-4-NITROANILINE cpd20534 MNXM37673 4-Nitropyrene 4-Nitropyrene C16H9NO2 247 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1cc2cccc3c2c2c1cccc2cc3 UISKIUIWPSPSAV-UHFFFAOYSA-N 82355 InChI=1S/C16H9NO2/c18-17(19)14-9-12-5-1-3-10-7-8-11-4-2-6-13(14)16(11)15(10)12/h1-9H C19276 cpd20535 MNXM63893 N-Nitrosodi-n-butylamine N-Nitrosodi-n-butylamine C8H18N2O 158 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCN(N=O)CCCC YGJHZCLPZAZIHH-UHFFFAOYSA-N 82356 InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3 C19277 cpd20536 MNXM63895 N-Nitrosodiethanolamine N-Nitrosodiethanolamine C4H10N2O3 134 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCCN(N=O)CCO YFCDLVPYFMHRQZ-UHFFFAOYSA-N 82357 InChI=1S/C4H10N2O3/c7-3-1-6(5-9)2-4-8/h7-8H,1-4H2 C19278 cpd20537 MNXM63894 N-Nitrosodi-n-propylamine N-Nitrosodi-n-propylamine C6H14N2O 130 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCN(N=O)CCC YLKFDHTUAUWZPQ-UHFFFAOYSA-N 82358 InChI=1S/C6H14N2O/c1-3-5-8(7-9)6-4-2/h3-6H2,1-2H3 C19279 cpd20538 MNXM36245 3-(N-Nitrosomethylamino)propionitrile 3-(N-Nitrosomethylamino)propionitrile C4H7N3O 113 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN(N=O)CCC#N HZDLDFBKYBGNHG-UHFFFAOYSA-N 82359 InChI=1S/C4H7N3O/c1-7(6-8)4-2-3-5/h2,4H2,1H3 C19280 cpd20539 MNXM63903 N-Nitrosomethylethylamine N-Nitrosomethylethylamine C3H8N2O 88 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN(N=O)CC RTDCJKARQCRONF-UHFFFAOYSA-N 82360 InChI=1S/C3H8N2O/c1-3-5(2)4-6/h3H2,1-2H3 C19281 cpd20540 MNXM63904 N-Nitrosomethylvinylamine N-Nitrosomethylvinylamine C3H6N2O 86 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN(N=O)C=C AWZVYNHQGTZJIH-UHFFFAOYSA-N 82361 InChI=1S/C3H6N2O/c1-3-5(2)4-6/h3H,1H2,2H3 C19282 cpd20541 MNXM63905 N-Nitrosomorpholine N-Nitrosomorpholine C4H8N2O2 116 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=NN1CCOCC1 ZKXDGKXYMTYWTB-UHFFFAOYSA-N 76326 InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2 C19283 cpd20542 MNXM63906 N-Nitrosopiperidine N-Nitrosopiperidine C5H10N2O 114 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=NN1CCCCC1 UWSDONTXWQOZFN-UHFFFAOYSA-N 76324 InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2 C19284 cpd20543 MNXM63908 N-Nitrosopyrrolidine N-Nitrosopyrrolidine C4H8N2O 100 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=NN1CCCC1 WNYADZVDBIBLJJ-UHFFFAOYSA-N HMDB31642 82362 InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2 C19285 cpd20544 MNXM63909 N-Nitrososarcosine N-Nitrososarcosine C3H5N2O3 118 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=NN(CC(=O)[O-])C HJMPSKKJHVWPBK-UHFFFAOYSA-M 82363 InChI=1S/C3H6N2O3/c1-5(4-8)2-3(6)7/h2H2,1H3,(H,6,7)/p-1 C19286 cpd20545 MNXM65417 Oil Orange SS Oil Orange SS C17H14N2O 262 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1ccccc1/N=N/c1c(O)ccc2c1cccc2 BQFCCCIRTOLPEF-VHEBQXMUSA-N 82364 InChI=1S/C17H14N2O/c1-12-6-2-5-9-15(12)18-19-17-14-8-4-3-7-13(14)10-11-16(17)20/h2-11,20H,1H3/b19-18+ C19287 cpd20546 MNXM67539 Palygorskite Palygorskite H9AlFeMgO15Si4 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 82365 C19288 cpd20547 MNXM67575 Panfuran S Panfuran S C11H11N5O5 293 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCN(c1ncc(nn1)/C=C/c1ccc(o1)N(=O)=O)CO RQWQIVXLPCFXCO-OWOJBTEDSA-N 82366 InChI=1S/C11H11N5O5/c17-6-15(7-18)11-12-5-8(13-14-11)1-2-9-3-4-10(21-9)16(19)20/h1-5,17-18H,6-7H2/b2-1+ C19289 cpd20548 MNXM159606 Phenazopyridine hydrochloride Phenazopyridine hydrochloride C11H12ClN5 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1ccc(c(n1)N)/N=N/c1ccccc1.Cl QQBPIHBUCMDKFG-GEEYTBSJSA-N 71419 InChI=1S/C11H11N5.ClH/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8;/h1-7H,(H4,12,13,14);1H/b16-15+; C19290 cpd20549 MNXM74960 Phenyl glycidyl ether Phenyl glycidyl ether C9H10O2 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O1C[CH]1COc1ccccc1 FQYUMYWMJTYZTK-UHFFFAOYSA-N 82367 InChI=1S/C9H10O2/c1-2-4-8(5-3-1)10-6-9-7-11-9/h1-5,9H,6-7H2 C19291 cpd20550 MNXM161402 Talc Talc H2Mg3O12Si4 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 32178 C19292 cpd20551 MNXM129833 Ponceau 3R Ponceau 3R C19H16N2Na2O7S2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc(C)c(cc1/N=N/c1c2ccc(cc2cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na].[Na] ZACKGRTYZWEINS-BFUOAJNWSA-L 82368 InChI=1S/C19H18N2O7S2.2Na.H/c1-10-6-12(3)16(7-11(10)2)20-21-18-15-5-4-14(29(23,24)25)8-13(15)9-17(19(18)22)30(26,27)28;;;/h4-9,22H,1-3H3,(H,23,24,25)(H,26,27,28);;;/q;;+1;/p-2/b21-20+;;; C19293 cpd20552 MNXM680731 Ponceau MX Ponceau MX C18H14N2Na2O7S2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1ccc(c(c1)C)/N=N/c1c2ccc(cc2cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na].[Na] InChI=1S/C18H16N2O7S2.Na2.H/c1-10-3-6-15(11(2)7-10)19-20-17-14-5-4-13(28(22,23)24)8-12(14)9-16(18(17)21)29(25,26)27;;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;;/q;;+1;/b20-19+;;; C19294 cpd20553 MNXM160406 Potassium bromate Potassium bromate BrKO3 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-][Br](=O)=O.[K] OCATYIAKPYKMPG-UHFFFAOYSA-M 38211 InChI=1S/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1 C19295 cpd20554 MNXM32311 1,3-Propane sultone 1,3-Propane sultone C3H6O3S 122 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=S1(=O)CCCO1 FSSPGSAQUIYDCN-UHFFFAOYSA-N 82370 InChI=1S/C3H6O3S/c4-7(5)3-1-2-6-7/h1-3H2 C19296 cpd20555 MNXM44166 Propiolactone Propiolactone C3H4O2 72 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C1COC1=O VEZXCJBBBCKRPI-UHFFFAOYSA-N 49073 InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2 C19297 cpd20556 MNXM725437 Sodium ortho-phenylphenate Sodium ortho-phenylphenate C12H9NaO 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccccc1c1ccccc1.[Na] KSQXVLVXUFHGJQ-UHFFFAOYSA-M HMDB40464 82371 InChI=1S/C12H10O.Na/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;/h1-9,13H;/q;+1/p-1 C19298 cpd20557 MNXM83878 Tetrafluoroethylene Tetrafluoroethylene C2F4 100 ModelSEED 0 1 0 null 0 10000000 10000000 null null null FC(=C(F)F)F BFKJFAAPBSQJPD-UHFFFAOYSA-N 38866 InChI=1S/C2F4/c3-1(4)2(5)6 C19299 cpd20558 MNXM83981 Tetranitromethane Tetranitromethane CN4O8 196 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)C(N(=O)=O)(N(=O)=O)N(=O)=O NYTOUQBROMCLBJ-UHFFFAOYSA-N 82372 InChI=1S/CN4O8/c6-2(7)1(3(8)9,4(10)11)5(12)13 C19300 TETRANITROMETHANE cpd20559 MNXM63892 N-Nitroso-N-methylurethane N-Nitroso-N-methylurethane C4H8N2O3 132 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN(C(=O)OCC)N=O CAUBWLYZCDDYEF-UHFFFAOYSA-N 82373 InChI=1S/C4H8N2O3/c1-3-9-4(7)6(2)5-8/h3H2,1-2H3 C19301 cpd20560 MNXM86991 Thioacetamide Thioacetamide C2H5NS 75 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=S)N YUKQRDCYNOVPGJ-UHFFFAOYSA-N 32497 InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4) C19302 cpd20561 MNXM37100 4,4'-Thiodianiline 4,4'-Thiodianiline C12H12N2S 216 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1ccc(cc1)Sc1ccc(cc1)N ICNFHJVPAJKPHW-UHFFFAOYSA-N 82374 InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 C19303 cpd20562 MNXM87097 Thiouracil Thiouracil C4H4N2OS 128 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc[nH]c(=S)n1 ZEMGGZBWXRYJHK-UHFFFAOYSA-N 348530 InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) C19304 CPD-11283 cpd20563 MNXM87826 Trichlormethine Trichlormethine C6H13Cl4N 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCCN(CCCl)CCCl.Cl VEAUDLLZYJVHRI-UHFFFAOYSA-N 82375 InChI=1S/C6H12Cl3N.ClH/c7-1-4-10(5-2-8)6-3-9;/h1-6H2;1H C19305 cpd20564 MNXM722299 Trp-P-1 Trp-P-1 C13H14N3 211 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Cc1c(N)[nH+]c(c2c1[nH]c1c2cccc1)C LVTKHGUGBGNBPL-UHFFFAOYSA-O HMDB29746 82376 InChI=1S/C13H13N3/c1-7-12-11(8(2)15-13(7)14)9-5-3-4-6-10(9)16-12/h3-6,16H,1-2H3,(H2,14,15)/p+1 C19306 cpd20565 MNXM88235 Trypan Blue Trypan Blue C34H24N6Na4O14S4 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc(ccc1/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(c(c1)C)/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-].[Na].[Na].[Na].[Na] GLNADSQYFUSGOU-GPTZEZBUSA-J 78897 InChI=1S/C34H28N6O14S4.4Na/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b39-37+,40-38+;;;; C19307 cpd20566 MNXM88700 Vanadium pentoxide Vanadium pentoxide O5V2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C19308 cpd20567 MNXM723655 Vinyl acetate Vinyl acetate C4H6O2 86 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)OC=C PVEOYINWKBTPIZ-UHFFFAOYSA-M HMDB31209 35897;35900;46916 InChI=1S/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6)/p-1 C19309 VINYL-ACETATE cpd20568 MNXM37743 4-Vinylcyclohexene 4-Vinylcyclohexene C8H12 108 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C[CH]1CCC=CC1 BBDKZWKEPDTENS-UHFFFAOYSA-N 82377 InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h2-4,8H,1,5-7H2 C19310 cpd20569 MNXM37744 4-Vinylcyclohexene diepoxide 4-Vinylcyclohexene diepoxide C8H12O2 140 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C1O[CH]1[CH]1CC[CH]2[CH](C1)O2 OECTYKWYRCHAKR-UHFFFAOYSA-N 59001 InChI=1S/C8H12O2/c1-2-6-7(10-6)3-5(1)8-4-9-8/h5-8H,1-4H2 C19311 cpd20570 MNXM723563 Acenaphthene Acenaphthene C12H10 154 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1cc2cccc3c2c(c1)CC3 CWRYPZZKDGJXCA-UHFFFAOYSA-N 22154 InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2 C19312 cpd20571 MNXM56679 HTLV-1 basic zipper factor HTLV-1 basic zipper factor null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C19313 cpd20572 MNXM40019 Acepyrene Acepyrene C18H12 228 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1cc2ccc3c4c2c(c1)cc1c4c(CC1)cc3 LEYRJZXFRUAKLV-UHFFFAOYSA-N 82378 InChI=1S/C18H12/c1-2-11-4-6-13-7-5-12-8-9-15-10-14(3-1)16(11)18(13)17(12)15/h1-7,10H,8-9H2 C19314 cpd20573 MNXM151792 Acridine orange Acridine orange C17H20N3 265 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CN(c1ccc2c(c1)[nH+]c1c(c2)ccc(c1)N(C)C)C DPKHZNPWBDQZCN-UHFFFAOYSA-O 52788;87346 InChI=1S/C17H19N3/c1-19(2)14-7-5-12-9-13-6-8-15(20(3)4)11-17(13)18-16(12)10-14/h5-11H,1-4H3/p+1 C19315 cpd20574 MNXM40857 Allyl chloride Allyl chloride C3H5Cl 76 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCC=C OSDWBNJEKMUWAV-UHFFFAOYSA-N 82379 InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2 C19316 cpd20575 MNXM40861 Allyl isothiocyanate Allyl isothiocyanate C4H5NS 99 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CCN=C=S ZOJBYZNEUISWFT-UHFFFAOYSA-N HMDB05843 73224 InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2 C19317 CPD-19501 cpd20576 MNXM40862 Allyl isovalerate Allyl isovalerate C8H14O2 142 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CCOC(=O)CC(C)C HOMAGVUCNZNWBC-UHFFFAOYSA-N HMDB38036 82380 InChI=1S/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3 C19318 cpd20577 MNXM38025 5-Aminoacenaphthene 5-Aminoacenaphthene C12H11N 169 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1ccc2c3c1cccc3CC2 JEUAWMJVEYFVNJ-UHFFFAOYSA-N 82381 InChI=1S/C12H11N/c13-11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5,13H2 C19319 cpd20578 MNXM32711 1-Amino-2-methylanthraquinone 1-Amino-2-methylanthraquinone C15H11NO2 237 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1c2ccccc2C(=O)c2c1ccc(c2N)C ZLCUIOWQYBYEBG-UHFFFAOYSA-N 82382 InChI=1S/C15H11NO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,16H2,1H3 C19320 cpd20579 MNXM34842 2-Amino-4-nitrophenol 2-Amino-4-nitrophenol C6H6N2O3 154 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1ccc(c(c1)N)O VLZVIIYRNMWPSN-UHFFFAOYSA-N 82383 InChI=1S/C6H6N2O3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H,7H2 C19321 cpd20580 MNXM34858 2-Amino-5-nitrophenol 2-Amino-5-nitrophenol C6H6N2O3 154 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1ccc(c(c1)O)N DOPJTDJKZNWLRB-UHFFFAOYSA-N 82384 InChI=1S/C6H6N2O3/c7-5-2-1-4(8(10)11)3-6(5)9/h1-3,9H,7H2 C19322 cpd20581 MNXM37318 4-Amino-2-nitrophenol 4-Amino-2-nitrophenol C6H6N2O3 154 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1ccc(c(c1)N(=O)=O)O WHODQVWERNSQEO-UHFFFAOYSA-N 82385 InChI=1S/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2 C19323 cpd20582 MNXM34859 2-Amino-5-nitrothiazole 2-Amino-5-nitrothiazole C3H3N3O2S 145 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1ncc(s1)N(=O)=O MIHADVKEHAFNPG-UHFFFAOYSA-N 82386 InChI=1S/C3H3N3O2S/c4-3-5-1-2(9-3)6(7)8/h1H,(H2,4,5) C19324 cpd20583 MNXM33097 11-Aminoundecanoic acid 11-Aminoundecanoic acid C11H23NO2 201 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]CCCCCCCCCCC(=O)[O-] GUOSQNAUYHMCRU-UHFFFAOYSA-N 82387 InChI=1S/C11H23NO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10,12H2,(H,13,14) C19325 cpd20584 MNXM725115 para-Anisidine para-Anisidine C7H9NO 123 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc(cc1)N BHAAPTBBJKJZER-UHFFFAOYSA-N HMDB29300 82388 InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3 C19326 CPD0-2527 cpd20585 MNXM42183 Anthanthrene Anthanthrene C22H12 276 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1cc2ccc3c4c2c(c1)cc1c4c2c(c3)cccc2cc1 YFIJJNAKSZUOLT-UHFFFAOYSA-N 82389 InChI=1S/C22H12/c1-3-13-7-9-18-12-16-6-2-4-14-8-10-17-11-15(5-1)19(13)21(18)22(17)20(14)16/h1-12H C19327 cpd20586 MNXM42273 Antimony trisulfide Antimony trisulfide S3Sb2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 82390 C19328 cpd20587 MNXM42313 Apholate Apholate C12H24N9P3 387 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C1CN1P1(=NP(=NP(=N1)(N1CC1)N1CC1)(N1CC1)N1CC1)N1CC1 PXZAWHSJYIECNQ-UHFFFAOYSA-N 33111 InChI=1S/C12H24N9P3/c1-2-16(1)22(17-3-4-17)13-23(18-5-6-18,19-7-8-19)15-24(14-22,20-9-10-20)21-11-12-21/h1-12H2 C19329 cpd20588 MNXM67606 para-Aramid fibrils para-Aramid fibrils C14H10N2O2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *Nc1ccc(cc1)NC(=O)c1cccc(c1)C(=O)* 82391 C19330 cpd20589 MNXM34638 2-(1-Aziridinyl)ethanol 2-(1-Aziridinyl)ethanol C4H9NO 87 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCCN1CC1 VYONOYYDEFODAJ-UHFFFAOYSA-N 82393 InChI=1S/C4H9NO/c6-4-3-5-1-2-5/h6H,1-4H2 C19332 cpd20590 MNXM43185 Aziridyl benzoquinone Aziridyl benzoquinone C16H22N2O6 338 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COCCOC1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)OCCOC ASWYYIAZATTZLB-UHFFFAOYSA-N 82394 InChI=1S/C16H22N2O6/c1-21-7-9-23-15-11(17-3-4-17)14(20)16(24-10-8-22-2)12(13(15)19)18-5-6-18/h3-10H2,1-2H3 C19333 cpd20591 MNXM43193 Azobenzene Azobenzene C12H10N2 182 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc(cc1)/N=N/c1ccccc1 DMLAVOWQYNRWNQ-BUHFOSPRSA-N 190358;58996 InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H/b14-13+ C19334 cpd20592 MNXM33214 11H-Benz[bc]aceanthrylene 11H-Benz[bc]aceanthrylene C19H12 240 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)cc1c3c2Cc2c3c(cc1)ccc2 YZLKDBSYQYEZSG-UHFFFAOYSA-N 82395 InChI=1S/C19H12/c1-2-7-16-13(4-1)10-15-9-8-12-5-3-6-14-11-17(16)19(15)18(12)14/h1-10H,11H2 C19335 cpd20593 MNXM43479 Benz[l]aceanthrylene Benz[l]aceanthrylene C20H12 252 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1cc2C=Cc3c2c(c1)cc1c3c2ccccc2cc1 ICRHCNSZHYPRNZ-UHFFFAOYSA-N 82396 InChI=1S/C20H12/c1-2-7-17-13(4-1)8-9-16-12-15-6-3-5-14-10-11-18(19(14)15)20(16)17/h1-12H C19336 cpd20594 MNXM43476 Benz[a]acridine Benz[a]acridine C17H11N 229 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)cc1c(n2)ccc2c1cccc2 JEGZRTMZYUDVBF-UHFFFAOYSA-N 82397 InChI=1S/C17H11N/c1-3-7-14-12(5-1)9-10-17-15(14)11-13-6-2-4-8-16(13)18-17/h1-11H C19337 cpd20595 MNXM43477 Benz[c]acridine Benz[c]acridine C17H11N 229 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)nc1c(c2)ccc2c1cccc2 OAPPEBNXKAKQGS-UHFFFAOYSA-N 82398 InChI=1S/C17H11N/c1-3-7-15-12(5-1)9-10-14-11-13-6-2-4-8-16(13)18-17(14)15/h1-11H C19338 cpd20596 MNXM43537 Benzo[b]chrysene Benzo[b]chrysene C22H14 278 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)cc1c(c2)c2ccc3c(c2cc1)cccc3 YYGRIGYJXSQDQB-UHFFFAOYSA-N 82399 InChI=1S/C22H14/c1-2-7-17-14-22-18(13-16(17)6-1)10-12-20-19-8-4-3-5-15(19)9-11-21(20)22/h1-14H C19339 cpd20597 MNXM43546 Benzo[g]chrysene Benzo[g]chrysene C22H14 278 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)ccc1c2c2ccccc2c2c1cccc2 GSKJTEFMUWIEJJ-BVSLBCMMSA-N 41077 InChI=1S/C22H18O3/c23-19-11-18-17(21(24)22(19)25)10-9-16-14-7-2-1-5-12(14)13-6-3-4-8-15(13)20(16)18/h1-10,19,21-25H,11H2/t19-,21-,22-/m0/s1 C19340 cpd20598 MNXM43535 Benzo[a]fluoranthene Benzo[a]fluoranthene C20H12 252 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)c1c3c2cccc3cc2c1cccc2 OQDXASJSCOTNQS-UHFFFAOYSA-N 82400 InChI=1S/C20H12/c1-2-8-15-13(6-1)12-14-7-5-11-17-16-9-3-4-10-18(16)20(15)19(14)17/h1-12H C19341 cpd20599 MNXM43549 Benzo[ghi]fluoranthene Benzo[ghi]fluoranthene C18H10 226 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1cc2ccc3c4c2c(c1)c1cccc(c41)cc3 YEIHPPOCKIHUQJ-UHFFFAOYSA-N 82401 InChI=1S/C18H10/c1-3-11-7-9-13-10-8-12-4-2-6-15-14(5-1)16(11)18(13)17(12)15/h1-10H C19342 cpd20600 MNXM43536 Benzo[a]fluorene Benzo[a]fluorene C17H12 216 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)c1ccc3c(c1C2)cccc3 HKMTVMBEALTRRR-UHFFFAOYSA-N 82402 InChI=1S/C17H12/c1-3-7-14-12(5-1)9-10-16-15-8-4-2-6-13(15)11-17(14)16/h1-10H,11H2 C19343 cpd20601 MNXM43541 Benzo[c]fluorene Benzo[c]fluorene C17H12 216 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)Cc1c2c2ccccc2cc1 FRIJWEQBTIZQMD-UHFFFAOYSA-N 82403 InChI=1S/C17H12/c1-3-7-15-12(5-1)9-10-14-11-13-6-2-4-8-16(13)17(14)15/h1-10H,11H2 C19344 cpd20602 MNXM67607 para-Benzoquinone dioxime para-Benzoquinone dioxime C6H6N2O2 138 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O/N=C/1\C=C/C(=N/O)/C=C1 LNHURPJLTHSVMU-UHFFFAOYSA-N 82404 InChI=1S/C6H6N2O2/c9-7-5-1-2-6(8-10)4-3-5/h1-4,9-10H C19345 cpd20603 MNXM43630 Benzoyl peroxide Benzoyl peroxide C14H10O4 242 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(c1ccccc1)OOC(=O)c1ccccc1 OMPJBNCRMGITSC-UHFFFAOYSA-N HMDB32040 82405 InChI=1S/C14H10O4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H C19346 cpd20604 MNXM44366 Bis(1-aziridinyl)morpholinophosphine sulfide Bis(1-aziridinyl)morpholinophosphine sulfide C8H16N3OPS 233 ModelSEED 0 1 0 null 0 10000000 10000000 null null null S=P(N1CC1)(N1CC1)N1CCOCC1 RQOLZRKNRJWASP-UHFFFAOYSA-N 82406 InChI=1S/C8H16N3OPS/c14-13(9-1-2-9,10-3-4-10)11-5-7-12-8-6-11/h1-8H2 C19347 cpd20605 MNXM32110 1,2-Bis(chloromethoxy)ethane 1,2-Bis(chloromethoxy)ethane C4H8Cl2O2 158 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCOCCOCCl IDFLGSYEBJNWMK-UHFFFAOYSA-N 82407 InChI=1S/C4H8Cl2O2/c5-3-7-1-2-8-4-6/h1-4H2 C19348 cpd20606 MNXM32345 1,4-Bis(chloromethoxymethyl)benzene 1,4-Bis(chloromethoxymethyl)benzene C10H12Cl2O2 234 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCOCc1ccc(cc1)COCCl BXIVHTWXKYBJEM-UHFFFAOYSA-N 82408 InChI=1S/C10H12Cl2O2/c11-7-13-5-9-1-2-10(4-3-9)6-14-8-12/h1-4H,5-8H2 C19349 cpd20607 MNXM44367 Bis(2,3-epoxycyclopentyl)ether Bis(2,3-epoxycyclopentyl)ether C10H14O3 182 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C1C[CH]2[CH]([CH]1O[CH]1CC[CH]3[CH]1O3)O2 ADAHGVUHKDNLEB-UHFFFAOYSA-N 82410 InChI=1S/C10H14O3/c1-3-7-9(12-7)5(1)11-6-2-4-8-10(6)13-8/h5-10H,1-4H2 C19351 cpd20608 MNXM152912 Brilliant Blue Brilliant Blue C37H34N2Na2O9S3 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC/[N+](=C/1\C=C/C(=C(/c2ccccc2S(=O)(=O)[O-])\c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)[O-])CC)/C=C1)/Cc1cccc(c1)S(=O)(=O)[O-].[Na].[Na] SGHZXLIDFTYFHQ-UHFFFAOYSA-L 82411 InChI=1S/C37H36N2O9S3.2Na/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);;/q;2*+1/p-2 C19352 cpd20609 MNXM44763 Bromochloroacetonitrile Bromochloroacetonitrile C2HBrClN 154 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cl[CH](C#N)Br BMWPPNAUMLRKML-UHFFFAOYSA-N 82412 InChI=1S/C2HBrClN/c3-2(4)1-5/h2H C19353 cpd20610 MNXM44768 Bromoethane Bromoethane C2H5Br 109 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCBr 47232 C19354 cpd20611 MNXM34919 2-Butoxyethanol 2-Butoxyethanol C6H14O2 118 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCOCCO POAOYUHQDCAZBD-UHFFFAOYSA-N HMDB31327 63921 InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3 C19355 cpd20612 MNXM33007 1-tert-Butoxy-2-propanol 1-tert-Butoxy-2-propanol C7H16O2 132 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH](COC(C)(C)C)O GQCZPFJGIXHZMB-UHFFFAOYSA-N 82413 InChI=1S/C7H16O2/c1-6(8)5-9-7(2,3)4/h6,8H,5H2,1-4H3 C19356 cpd20613 MNXM36230 3-Carbethoxypsoralen 3-Carbethoxypsoralen C14H10O5 258 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOC(=O)c1cc2cc3ccoc3cc2oc1=O CFQAMEDTKHNQTP-UHFFFAOYSA-N 50100 InChI=1S/C14H10O5/c1-2-17-13(15)10-6-9-5-8-3-4-18-11(8)7-12(9)19-14(10)16/h3-7H,2H2,1H3 C19357 cpd20614 MNXM496999 Carmoisine Carmoisine C20H12N2Na2O7S2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1c(/N=N/c2ccc(c3c2cccc3)S(=O)(=O)[O-])cc(c2c1cccc2)S(=O)(=O)[O-].[Na].[Na] YSVBPNGJESBVRM-ZPZFBZIMSA-L 82414 InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-21+;; C19358 cpd20615 MNXM46322 Chloramine Chloramine H2ClN 51 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NCl QDHHCQZDFGDHMP-UHFFFAOYSA-N 82415 InChI=1S/ClH2N/c1-2/h2H2 C19359 cpd20616 MNXM46398 Chloroacetonitrile Chloroacetonitrile C2H2ClN 75 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCC#N RENMDAKOXSCIGH-UHFFFAOYSA-N 82416 InChI=1S/C2H2ClN/c3-1-2-4/h1H2 C19360 cpd20617 MNXM46431 Chlorodifluoromethane Chlorodifluoromethane CHClF2 86 ModelSEED 0 1 0 null 0 10000000 10000000 null null null FC(Cl)F VOPWNXZWBYDODV-UHFFFAOYSA-N 82417 InChI=1S/CHClF2/c2-1(3)4/h1H C19361 cpd20618 MNXM46436 Chlorofluoromethane Chlorofluoromethane CH2ClF 68 ModelSEED 0 1 0 null 0 10000000 10000000 null null null FCCl XWCDCDSDNJVCLO-UHFFFAOYSA-N 82418 InChI=1S/CH2ClF/c2-1-3/h1H2 C19362 cpd20619 MNXM36367 3-Chloro-2-methylpropene 3-Chloro-2-methylpropene C4H7Cl 90 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=C)CCl OHXAOPZTJOUYKM-UHFFFAOYSA-N 82419 InChI=1S/C4H7Cl/c1-4(2)3-5/h1,3H2,2H3 C19363 cpd20620 MNXM32746 1-Chloro-3-nitrobenzene 1-Chloro-3-nitrobenzene C6H4ClNO2 157 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cccc(c1)N(=O)=O KMAQZIILEGKYQZ-UHFFFAOYSA-N 82420 InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H C19364 CPD-18107 cpd20621 MNXM37382 4-Chloro-meta-phenylenediamine 4-Chloro-meta-phenylenediamine C6H7ClN2 142 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1ccc(c(c1)N)Cl ZWUBBMDHSZDNTA-UHFFFAOYSA-N 82421 InChI=1S/C6H7ClN2/c7-5-2-1-4(8)3-6(5)9/h1-3H,8-9H2 C19365 cpd20622 MNXM38074 5-Chloro-ortho-toluidine 5-Chloro-ortho-toluidine C7H8ClN 141 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(c(c1)N)C WRZOMWDJOLIVQP-UHFFFAOYSA-N 82422 InChI=1S/C7H8ClN/c1-5-2-3-6(8)4-7(5)9/h2-4H,9H2,1H3 C19366 cpd20623 MNXM34932 2-Chloro-1,1,1-trifluoroethane 2-Chloro-1,1,1-trifluoroethane C2H2ClF3 118 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCC(F)(F)F CYXIKYKBLDZZNW-UHFFFAOYSA-N 82423 InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2 C19367 cpd20624 MNXM46641 Chromium (III) Chromium (III) Cr 52 ModelSEED 3 1 0 null 0 10000000 10000000 null null null [Cr+3] BFGKITSFLPAWGI-UHFFFAOYSA-N HMDB00599 49544;23236;49543 InChI=1S/Cr/q+3 C19368 CR+3 cpd20625 MNXM120516 Chrysoidine Chrysoidine C12H13ClN4 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1ccc(c(c1)N)/N=N/c1ccccc1.Cl MCTQNEBFZMBRSQ-GEEYTBSJSA-N 82424 InChI=1S/C12H12N4.ClH/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10;/h1-8H,13-14H2;1H/b16-15+; C19369 cpd20626 MNXM46723 CI Acid Orange 3 CI Acid Orange 3 C18H13N4NaO7S 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1cc(ccc1Nc1ccc(c(c1)S(=O)(=O)[O-])Nc1ccccc1)N(=O)=O.[Na] KKBFCPLWFWQNFB-UHFFFAOYSA-M 82425 InChI=1S/C18H14N4O7S.Na/c23-21(24)14-7-9-15(17(11-14)22(25)26)20-13-6-8-16(18(10-13)30(27,28)29)19-12-4-2-1-3-5-12;/h1-11,19-20H,(H,27,28,29);/q;+1/p-1 C19370 cpd20627 MNXM46722 CI Acid Orange 20 CI Acid Orange 20 C16H11N2NaO4S 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(c2c1cccc2)/N=N/c1ccc(cc1)S(=O)(=O)[O-].[Na] AZLXCBPKSXFMET-ZAGWXBKKSA-M 82426 InChI=1S/C16H12N2O4S.Na/c19-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+; C19371 cpd20628 MNXM159032 CI Orange G CI Orange G C16H10N2Na2O7S2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc2c(c1/N=N/c1ccccc1)c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na].[Na] HSXUHWZMNJHFRV-QIKYXUGXSA-L 82427 InChI=1S/C16H12N2O7S2.2Na/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2/b18-17+;; C19372 cpd20629 MNXM46727 CI Pigment Red 3 CI Pigment Red 3 C17H13N3O3 307 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1ccc(c(c1)N(=O)=O)/N=N/c1c(O)ccc2c1cccc2 ZLFVRXUOSPRRKQ-VHEBQXMUSA-N 82428 InChI=1S/C17H13N3O3/c1-11-6-8-14(15(10-11)20(22)23)18-19-17-13-5-3-2-4-12(13)7-9-16(17)21/h2-10,21H,1H3/b19-18+ C19373 cpd20630 MNXM46842 Cinnamyl anthranilate Cinnamyl anthranilate C16H15NO2 253 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(c1ccccc1N)OC/C=C/c1ccccc1 GABQNAFEZZDSCM-RMKNXTFCSA-N HMDB41319 82429 InChI=1S/C16H15NO2/c17-15-11-5-4-10-14(15)16(18)19-12-6-9-13-7-2-1-3-8-13/h1-11H,12,17H2/b9-6+ C19374 cpd20631 MNXM47673 Coronene Coronene C24H12 300 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1cc2ccc3c4c2c2c1ccc1c2c2c4c(cc3)ccc2cc1 VPUGDVKSAQVFFS-UHFFFAOYSA-N 29863 InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H C19375 cpd20632 MNXM61524 meta-Cresidine meta-Cresidine C8H11NO 137 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc(c(c1)C)N CDGNLUSBENXDGG-UHFFFAOYSA-N 82430 InChI=1S/C8H11NO/c1-6-5-7(10-2)3-4-8(6)9/h3-5H,9H2,1-2H3 C19376 cpd20633 MNXM47828 Crotonaldehyde Crotonaldehyde C4H6O 70 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C/C=O MLUCVPSAIODCQM-NSCUHMNNSA-N 41607 InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+ C19377 cpd20634 MNXM725880 Cyclamate Cyclamate C6H12NNaO3S 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)NC1CCCCC1.[Na] UDIPTWFVPPPURJ-UHFFFAOYSA-N InChI=1S/C6H13NO3S.Na/c8-11(9,10)7-6-4-2-1-3-5-6;/h6-7H,1-5H2,(H,8,9,10);/q;+1 cpd20635 MNXM48099 Cyclochlorotine Cyclochlorotine C24H31Cl2N5O7 571 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1N[C@H](CC(=O)N[C@@H](CO)C(=O)N2[C@H](C(=O)N[C@H](C(=O)NC1=O)CC)[CH](Cl)[CH](C2)Cl)c1ccccc1 BVRQNGBSIAKFAI-LDZHDPLISA-N HMDB30457 82432 InChI=1S/C24H31Cl2N5O7/c1-2-14-21(35)30-22(36)16(10-32)27-15(12-6-4-3-5-7-12)8-18(34)28-17(11-33)24(38)31-9-13(25)19(26)20(31)23(37)29-14/h3-7,13-17,19-20,27,32-33H,2,8-11H2,1H3,(H,28,34)(H,29,37)(H,30,35,36)/t13?,14-,15+,16-,17-,19?,20-/m0/s1 C19379 cpd20636 MNXM37770 4H-Cyclopenta[def]chrysene 4H-Cyclopenta[def]chrysene C19H12 240 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)c1ccc3c4c1c(c2)Cc4ccc3 GTDQLJVKXFXBMM-UHFFFAOYSA-N 82433 InChI=1S/C19H12/c1-2-7-16-13(4-1)10-15-11-14-6-3-5-12-8-9-17(16)19(15)18(12)14/h1-10H,11H2 C19380 cpd20637 MNXM37904 5,6-Cyclopenteno-1,2-benzanthracene 5,6-Cyclopenteno-1,2-benzanthracene C21H16 268 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C1Cc2c(C1)c1cc3ccc4c(c3cc1cc2)cccc4 UWKBDVGBSYVECO-UHFFFAOYSA-N 82434 InChI=1S/C21H16/c1-2-6-18-14(4-1)8-10-16-13-21-17(12-20(16)18)11-9-15-5-3-7-19(15)21/h1-2,4,6,8-13H,3,5,7H2 C19381 cpd20638 MNXM48356 D and C Red No. 9 D and C Red No. 9 C34H24BaCl2N4O8S2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc(/N=N/c2c(O)ccc3c2cccc3)c(cc1Cl)S(=O)(=O)[O-].Cc1cc(/N=N/c2c(O)ccc3c2cccc3)c(cc1Cl)S(=O)(=O)[O-].[Ba] POJOORKDYOPQLS-FFRZOONGSA-L 82435 InChI=1S/2C17H13ClN2O4S.Ba/c2*1-10-8-14(16(9-13(10)18)25(22,23)24)19-20-17-12-5-3-2-4-11(12)6-7-15(17)21;/h2*2-9,21H,1H3,(H,22,23,24);/q;;+2/p-2/b2*20-19+; C19382 cpd20639 MNXM48850 Decabromodiphenyl oxide Decabromodiphenyl oxide C12Br10O 960 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Brc1c(Oc2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)Br)Br WHHGLZMJPXIBIX-UHFFFAOYSA-N 82436 InChI=1S/C12Br10O/c13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22 C19383 cpd20640 MNXM32129 1,2-Diamino-4-nitrobenzene 1,2-Diamino-4-nitrobenzene C6H7N3O2 153 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1ccc(c(c1)N)N RAUWPNXIALNKQM-UHFFFAOYSA-N 67116 InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2 C19384 cpd20641 MNXM32348 1,4-Diamino-2-nitrobenzene 1,4-Diamino-2-nitrobenzene C6H7N3O2 153 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1ccc(c(c1)N(=O)=O)N HVHNMNGARPCGGD-UHFFFAOYSA-N 76394 InChI=1S/C6H7N3O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,7-8H2 C19385 cpd20642 MNXM35247 2,5-Diaminotoluene 2,5-Diaminotoluene C7H10N2 122 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1ccc(c(c1)C)N OBCSAIDCZQSFQH-UHFFFAOYSA-N 53619 InChI=1S/C7H10N2/c1-5-4-6(8)2-3-7(5)9/h2-4H,8-9H2,1H3 C19386 cpd20643 MNXM106629 Diazomethane Diazomethane CH3N2 43 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C=[N+]=N PAPCPTGMLUZOCK-UHFFFAOYSA-N 73716 InChI=1S/CH3N2/c1-3-2/h2H,1H2/q+1 C19387 cpd20644 MNXM50411 Dibenz[a,c]anthracene Dibenz[a,c]anthracene C22H14 278 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2 RAASUWZPTOJQAY-UHFFFAOYSA-N 82437 InChI=1S/C22H14/c1-2-8-16-14-22-20-12-6-4-10-18(20)17-9-3-5-11-19(17)21(22)13-15(16)7-1/h1-14H C19388 cpd20645 MNXM50415 Dibenz[a,j]anthracene Dibenz[a,j]anthracene C22H14 278 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)ccc1c2cc2c(c1)ccc1c2cccc1 KLIHYVJAYWCEDM-UHFFFAOYSA-N 82438 InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-13-18-12-10-16-6-2-4-8-20(16)22(18)14-21(17)19/h1-14H C19389 cpd20646 MNXM50423 Dibenzo[a,e]fluoranthene Dibenzo[a,e]fluoranthene C24H14 302 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)c1c3ccccc3cc3c1c2cc1c3cccc1 JHOWUOKQHJHGMU-UHFFFAOYSA-N 82439 InChI=1S/C24H14/c1-3-9-17-15(7-1)13-22-19-11-5-6-12-20(19)23-18-10-4-2-8-16(18)14-21(17)24(22)23/h1-14H C19390 cpd20647 MNXM33355 13H-Dibenzo[a,g]fluorene 13H-Dibenzo[a,g]fluorene C21H14 266 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)ccc1c2Cc2c1c1ccccc1cc2 QEHKXCNHQCUFRW-UHFFFAOYSA-N 82440 InChI=1S/C21H14/c1-3-7-17-14(5-1)11-12-19-20(17)13-16-10-9-15-6-2-4-8-18(15)21(16)19/h1-12H,13H2 C19391 cpd20648 MNXM50430 Dibenzo[h,rst]pentaphene Dibenzo[h,rst]pentaphene C28H16 352 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)c1cc3ccccc3c3c1c1c2cc2ccccc2c1cc3 LMNAZSSKDBUVFA-UHFFFAOYSA-N 82441 InChI=1S/C28H16/c1-3-9-19-17(7-1)15-25-21-11-5-6-12-22(21)26-16-18-8-2-4-10-20(18)24-14-13-23(19)27(25)28(24)26/h1-16H C19392 cpd20649 MNXM50424 Dibenzo[a,e]pyrene Dibenzo[a,e]pyrene C24H14 302 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)c1ccc3c4c1c(c2)c1ccccc1c4ccc3 KGHMWBNEMFNJFZ-UHFFFAOYSA-N 82442 InChI=1S/C24H14/c1-2-8-17-16(6-1)14-22-19-10-4-3-9-18(19)20-11-5-7-15-12-13-21(17)24(22)23(15)20/h1-14H C19393 cpd20650 MNXM50429 Dibenzo[e,l]pyrene Dibenzo[e,l]pyrene C24H14 302 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1cc2c3c(c1)c1ccccc1c1c3c(c3c2cccc3)ccc1 BMIAHKYKCHRGBA-UHFFFAOYSA-N 82443 InChI=1S/C24H14/c1-2-8-16-15(7-1)19-11-5-13-21-17-9-3-4-10-18(17)22-14-6-12-20(16)24(22)23(19)21/h1-14H C19394 cpd20651 MNXM50514 Dichloroacetonitrile Dichloroacetonitrile C2HCl2N 109 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC(C#N)Cl STZZWJCGRKXEFF-UHFFFAOYSA-N 82444 InChI=1S/C2HCl2N/c3-2(4)1-5/h2H C19395 cpd20652 MNXM50465 Dibromoacetonitrile Dibromoacetonitrile C2HBr2N 199 ModelSEED 0 1 0 null 0 10000000 10000000 null null null BrC(C#N)Br NDSBDLSWTGLNQA-UHFFFAOYSA-N 82445 InChI=1S/C2HBr2N/c3-2(4)1-5/h2H C19396 cpd20653 MNXM13841 1,3-Dichlorobenzene 1,3-Dichlorobenzene C6H4Cl2 146 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cccc(c1)Cl ZPQOPVIELGIULI-UHFFFAOYSA-N HMDB59855 36693 InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H C19397 CPD-10603 cpd20654 MNXM87546 trans-1,4-Dichlorobutene trans-1,4-Dichlorobutene C4H6Cl2 124 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC/C=C/CCl FQDIANVAWVHZIR-OWOJBTEDSA-N 82446 InChI=1S/C4H6Cl2/c5-3-1-2-4-6/h1-2H,3-4H2/b2-1+ C19398 cpd20655 MNXM34595 2,6-Dichloro-para-phenylenediamine 2,6-Dichloro-para-phenylenediamine C6H6Cl2N2 176 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1cc(Cl)c(c(c1)Cl)N HQCHAOKWWKLXQH-UHFFFAOYSA-N 82447 InChI=1S/C6H6Cl2N2/c7-4-1-3(9)2-5(8)6(4)10/h1-2H,9-10H2 C19399 cpd20656 MNXM63080 N,N'-Diethylthiourea N,N'-Diethylthiourea C5H12N2S 132 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCNC(=S)NCC FLVIGYVXZHLUHP-UHFFFAOYSA-N 82448 InChI=1S/C5H12N2S/c1-3-6-5(8)7-4-2/h3-4H2,1-2H3,(H2,6,7,8) C19400 cpd20657 MNXM50738 Dihydroaceanthrylene Dihydroaceanthrylene C16H12 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)cc1c3c2CCc3ccc1 XTAHYROJKCXMOF-UHFFFAOYSA-N 82449 InChI=1S/C16H12/c1-2-7-14-12(4-1)10-13-6-3-5-11-8-9-15(14)16(11)13/h1-7,10H,8-9H2 C19401 cpd20658 MNXM50950 Dimethoxane Dimethoxane C8H14O4 174 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH]1O[CH](C)O[CH](C1)OC(=O)C PHMNXPYGVPEQSJ-UHFFFAOYSA-N 82450 InChI=1S/C8H14O4/c1-5-4-8(11-6(2)9)12-7(3)10-5/h5,7-8H,4H2,1-3H3 C19402 cpd20659 MNXM35995 3,3'-Dimethoxybenzidine-4,4'-diisocyanate 3,3'-Dimethoxybenzidine-4,4'-diisocyanate C16H12N2O4 296 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C=Nc1ccc(cc1OC)c1ccc(c(c1)OC)N=C=O QZWKEPYTBWZJJA-UHFFFAOYSA-N 82451 InChI=1S/C16H12N2O4/c1-21-15-7-11(3-5-13(15)17-9-19)12-4-6-14(18-10-20)16(8-12)22-2/h3-8H,1-2H3 C19403 cpd20660 MNXM37086 4,4'-Dimethylangelicin 4,4'-Dimethylangelicin C13H10O3 214 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1cc(C)c2c(o1)c1c(C)coc1cc2 ZUOUYRRXKPHFSV-UHFFFAOYSA-N 82452 InChI=1S/C13H10O3/c1-7-5-11(14)16-13-9(7)3-4-10-12(13)8(2)6-15-10/h3-6H,1-2H3 C19404 cpd20661 MNXM37119 4,5'-Dimethylangelicin 4,5'-Dimethylangelicin C13H10O3 214 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1oc2c(c1)c1oc(=O)cc(c1cc2)C PFFGIQUVLUEURV-UHFFFAOYSA-N 82453 InChI=1S/C13H10O3/c1-7-5-12(14)16-13-9(7)3-4-11-10(13)6-8(2)15-11/h3-6H,1-2H3 C19405 cpd20662 MNXM50963 Dimethyl hydrogen phosphite Dimethyl hydrogen phosphite C2H7O3P 110 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COP(=O)OC HZCDANOFLILNSA-UHFFFAOYSA-N 82454 InChI=1S/C2H7O3P/c1-4-6(3)5-2/h6H,1-2H3 C19406 cpd20663 MNXM32359 1,4-Dimethylphenanthrene 1,4-Dimethylphenanthrene C16H14 206 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1ccc(c2c1ccc1c2cccc1)C DWMAJXVIIUYYOH-UHFFFAOYSA-N 82455 InChI=1S/C16H14/c1-11-7-8-12(2)16-14(11)10-9-13-5-3-4-6-15(13)16/h3-10H,1-2H3 C19407 cpd20664 MNXM32292 1,3-Dinitropyrene 1,3-Dinitropyrene C16H8N2O4 292 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1cc(N(=O)=O)c2c3c1ccc1c3c(cc2)ccc1 KTNUVDBUEAQUON-UHFFFAOYSA-N 82456 InChI=1S/C16H8N2O4/c19-17(20)13-8-14(18(21)22)12-7-5-10-3-1-2-9-4-6-11(13)16(12)15(9)10/h1-8H C19408 cpd20665 MNXM51043 Dinitrosopentamethylenetetramine Dinitrosopentamethylenetetramine C5H10N6O2 186 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=NN1CN2CN(C1)CN(C2)N=O MWRWFPQBGSZWNV-UHFFFAOYSA-N 82457 InChI=1S/C5H10N6O2/c12-6-10-2-8-1-9(4-10)5-11(3-8)7-13/h1-5H2 C19409 cpd20666 MNXM36123 3,5-Dinitrotoluene 3,5-Dinitrotoluene C7H6N2O4 182 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc(cc(c1)N(=O)=O)N(=O)=O RUIFULUFLANOCI-UHFFFAOYSA-N 82458 InChI=1S/C7H6N2O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3 C19410 cpd20667 MNXM34476 2,4'-Diphenyldiamine 2,4'-Diphenyldiamine C12H12N2 184 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1ccc(cc1)c1ccccc1N RDMFEHLCCOQUMH-UHFFFAOYSA-N 82459 InChI=1S/C12H12N2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H,13-14H2 C19411 cpd20668 MNXM37181 Disperse Yellow 3 Disperse Yellow 3 C15H15N3O2 269 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)Nc1ccc(cc1)/N=N/c1cc(C)ccc1O PXOZAFXVEWKXED-ISLYRVAYSA-N 53617 InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19)/b18-17+ C19412 cpd20669 MNXM51587 Doxefazepam Doxefazepam C17H14ClFN2O3 348 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCCN1C(=O)[CH](O)N=C(c2c1ccc(c2)Cl)c1ccccc1F VOJLELRQLPENHL-UHFFFAOYSA-N 82460 InChI=1S/C17H14ClFN2O3/c18-10-5-6-14-12(9-10)15(11-3-1-2-4-13(11)19)20-16(23)17(24)21(14)7-8-22/h1-6,9,16,22-23H,7-8H2 C19413 cpd20670 MNXM155585 Doxylamine succinate Doxylamine succinate C21H28N2O5 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCC(=O)[O-].C[NH+](CCOC(c1ccccn1)(c1ccccc1)C)C KBAUFVUYFNWQFM-UHFFFAOYSA-N 82461 InChI=1S/C17H22N2O.C4H6O4/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;5-3(6)1-2-4(7)8/h4-12H,13-14H2,1-3H3;1-2H2,(H,5,6)(H,7,8) C19414 cpd20671 MNXM51679 Dulcin Dulcin C9H12N2O2 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOc1ccc(cc1)NC(=O)N GGLIEWRLXDLBBF-UHFFFAOYSA-N HMDB32565 82462 InChI=1S/C9H12N2O2/c1-2-13-8-5-3-7(4-6-8)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12) C19415 cpd20672 MNXM44767 Eosin Eosin C20H6Br4O5 648 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C1OC2(c3c1cccc3)c1cc(Br)c(c(c1Oc1c2cc(Br)c(c1Br)[O-])Br)[O-] DBZJJPROPLPMSN-UHFFFAOYSA-L 39078 InChI=1S/C20H8Br4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H/p-2 C19416 cpd20673 MNXM36074 3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate 3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate C16H24O4 280 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH]1C[CH]2O[CH]2C[CH]1COC(=O)[CH]1C[CH]2O[CH]2C[CH]1C GRWFFFOEIHGUBG-UHFFFAOYSA-N 82463 InChI=1S/C16H24O4/c1-8-3-12-14(19-12)5-10(8)7-18-16(17)11-6-15-13(20-15)4-9(11)2/h8-15H,3-7H2,1-2H3 C19417 cpd20674 MNXM5032 cis-9,10-Epoxystearic acid cis-9,10-Epoxystearic acid C18H33O3 298 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCC[CH]1O[CH]1CCCCCCCC(=O)[O-] IMYZYCNQZDBZBQ-UHFFFAOYSA-M HMDB61650 82464;85195;85661 InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/p-1 C19418 CPD-10514 cpd20675 MNXM86984 Ethylene sulfide Ethylene sulfide C2H4S 60 ModelSEED 0 1 0 null 0 10000000 10000000 null null null S1CC1 VOVUARRWDCVURC-UHFFFAOYSA-N 30977 InChI=1S/C2H4S/c1-2-3-1/h1-2H2 C19419 cpd20676 MNXM35053 2-Ethylhexyl acrylate 2-Ethylhexyl acrylate C11H20O2 184 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCC[CH](COC(=O)C=C)CC GOXQRTZXKQZDDN-UHFFFAOYSA-N 82465 InChI=1S/C11H20O2/c1-4-7-8-10(5-2)9-13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3 C19420 cpd20677 MNXM155890 Ethyl selenac Ethyl selenac C20H40N4S8Se 671 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCN(C(=S)S[Se](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC)CC HEDNUIZJWOTVPK-UHFFFAOYSA-J 82466 InChI=1S/4C5H11NS2.Se/c4*1-3-6(4-2)5(7)8;/h4*3-4H2,1-2H3,(H,7,8);/q;;;;+4/p-4 C19421 cpd20678 MNXM52997 Evans blue Evans blue C34H24N6Na4O14S4 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc(ccc1/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(c(c1)C)/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)[O-])S(=O)(=O)[O-].[Na].[Na].[Na].[Na] ATNOAWAQFYGAOY-GPTZEZBUSA-J 82467;87630 InChI=1S/C34H28N6O14S4.4Na/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b39-37+,40-38+;;;; C19422 cpd20679 MNXM53126 Fast Green FCF Fast Green FCF C37H35N2Na2O10S3 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCN(c1ccc(cc1)/C(=C/1\C=CC(=O)C=C1S(=O)(=O)[O-])/c1ccc(cc1)N(Cc1cccc(c1)S(=O)(=O)[O-])CC)Cc1cccc(c1)S(=O)(=O)[O-].[Na].[Na] RZSYLLSAWYUBPE-UHFFFAOYSA-L HMDB38220 82468 InChI=1S/C37H36N2O10S3.2Na/c1-3-38(24-26-7-5-9-33(21-26)50(41,42)43)30-15-11-28(12-16-30)37(35-20-19-32(40)23-36(35)52(47,48)49)29-13-17-31(18-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46;;/h5-23H,3-4,24-25H2,1-2H3,(H3,41,42,43,44,45,46,47,48,49);;/q;2*+1/p-2 C19423 cpd20680 MNXM53286 Ferric oxide Ferric oxide Fe2O3 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null JEIPFZHSYJVQDO-UHFFFAOYSA-N 50819 InChI=1S/2Fe.3O C19424 cpd20681 MNXM724677 Fluoranthene Fluoranthene C16H10 202 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)c1cccc3c1c2ccc3 GVEPBJHOBDJJJI-UHFFFAOYSA-N 33083 InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H C19425 CPD-15564 cpd20682 MNXM55336 Glycidyl oleate Glycidyl oleate C21H38O3 338 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)OC[CH]1OC1 VWYIWOYBERNXLX-KTKRTIGZSA-N 82469 InChI=1S/C21H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h9-10,20H,2-8,11-19H2,1H3/b10-9- C19426 cpd20683 MNXM55337 Glycidyl stearate Glycidyl stearate C21H40O3 340 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)OC[CH]1OC1 OUQGOXCIUOCDNN-UHFFFAOYSA-N 82470 InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h20H,2-19H2,1H3 C19427 cpd20684 MNXM526158 Guinea Green B Guinea Green B C37H35N2Na2O6S2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC/[N+](=C/1\C=C/C(=C(\c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)[O-])CC)/c2ccccc2)/C=C1)/Cc1cccc(c1)S(=O)(=O)[O-].[Na].[Na] SYLHZUASBDQZLR-UHFFFAOYSA-M 82471 InChI=1S/C37H36N2O6S2.2Na/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45;;/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45);;/q;2*+1/p-1 C19428 cpd20685 MNXM55943 HC Blue No. 2 HC Blue No. 2 C12H19N3O5 285 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCCNc1ccc(cc1N(=O)=O)N(CCO)CCO MIWUTEVJIISHCP-UHFFFAOYSA-N 82472 InChI=1S/C12H19N3O5/c16-6-3-13-11-2-1-10(9-12(11)15(19)20)14(4-7-17)5-8-18/h1-2,9,13,16-18H,3-8H2 C19429 cpd20686 MNXM55945 HC Red No. 3 HC Red No. 3 C8H11N3O3 197 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCCNc1ccc(cc1N(=O)=O)N GZGZVOLBULPDFD-UHFFFAOYSA-N 82473 InChI=1S/C8H11N3O3/c9-6-1-2-7(10-3-4-12)8(5-6)11(13)14/h1-2,5,10,12H,3-4,9H2 C19430 cpd20687 MNXM55947 HC Yellow No. 4 HC Yellow No. 4 C10H14N2O5 242 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCCNc1ccc(cc1OCCO)N(=O)=O PNENOUKIPPERMY-UHFFFAOYSA-N 82474 InChI=1S/C10H14N2O5/c13-4-3-11-9-2-1-8(12(15)16)7-10(9)17-6-5-14/h1-2,7,11,13-14H,3-6H2 C19431 cpd20688 MNXM126579 Hycanthone mesylate Hycanthone mesylate C21H28N2O5S2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)C.OCc1ccc(c2c1sc1ccccc1c2=O)NCC[NH+](CC)CC LOEQGPPJCCUXEJ-UHFFFAOYSA-N 24624 InChI=1S/C20H24N2O2S.CH4O3S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20;1-5(2,3)4/h5-10,21,23H,3-4,11-13H2,1-2H3;1H3,(H,2,3,4) C19432 cpd20689 MNXM37512 4-Hydroxyazobenzene 4-Hydroxyazobenzene C12H10N2O 198 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(cc1)/N=N/c1ccccc1 BEYOBVMPDRKTNR-BUHFOSPRSA-N 82475 InChI=1S/C12H10N2O/c15-12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9,15H/b14-13+ C19433 cpd20690 MNXM7731 8-Hydroxyquinoline 8-Hydroxyquinoline C9H7NO 145 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cccc2c1nccc2 MCJGNVYPOGVAJF-UHFFFAOYSA-N 48981 InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H C19434 8-HYDROXYQUINOLINE cpd20691 MNXM56945 Hydroxysenkirkine Hydroxysenkirkine C19H28NO7 382 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3([C@]2([C@H](OC1=O)CC3)O)C CRWHRMSWJOLABX-NXWCFRFGSA-N 82476 InChI=1S/C19H28NO7/c1-4-13-9-12(2)18(24,11-21)17(23)26-10-14-5-7-20(3)8-6-15(19(14,20)25)27-16(13)22/h4-5,12,15,21,24-25H,6-11H2,1-3H3/q+1/b13-4-/t12-,15-,18-,19+,20?/m1/s1 C19435 cpd20692 MNXM57765 Iron-dextrin complex Iron-dextrin complex null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 82477 C19436 cpd20693 MNXM57759 Iron sorbitex Iron sorbitex null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 82478 C19437 cpd20694 MNXM59818 Lauroyl peroxide Lauroyl peroxide C24H46O4 398 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC YIVJZNGAASQVEM-UHFFFAOYSA-N 82479 InChI=1S/C24H46O4/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-28-24(26)22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 C19438 cpd20695 MNXM127336 Light Green SF Light Green SF C37H35N2Na2O9S3 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC/[N+](=C/1\C=C/C(=C(/c2ccc(cc2)S(=O)(=O)[O-])\c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)[O-])CC)/C=C1)/Cc1cccc(c1)S(=O)(=O)[O-].[Na].[Na] InChI=1S/C37H36N2O9S3.Na2/c1-3-38(25-27-7-5-9-35(23-27)50(43,44)45)32-17-11-29(12-18-32)37(31-15-21-34(22-16-31)49(40,41)42)30-13-19-33(20-14-30)39(4-2)26-28-8-6-10-36(24-28)51(46,47)48;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);;/q;2*+1 C19439 cpd20696 MNXM61004 Malonaldehyde Malonaldehyde C3H3O2 71 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O/C=C/C=O QWKKIZCNXSQQRD-UHFFFAOYSA-N HMDB06112 2161562 566274;43895 InChI=1S/C3H3O2/c4-2-1-3-5/h1-3H/q-1 C19440 CE0737 cpd20697 MNXM61113 Mannomustine dihydrochloride Mannomustine dihydrochloride C10H24Cl4N2O4 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCC[NH2+]C[C@H]([C@H]([C@@H]([C@@H](C[NH2+]CCCl)O)O)O)O.Cl.Cl GBKLAYXZNQSPBS-XYSQQLOGSA-N 82481 InChI=1S/C10H22Cl2N2O4.2ClH/c11-1-3-13-5-7(15)9(17)10(18)8(16)6-14-4-2-12;;/h7-10,13-18H,1-6H2;2*1H/t7-,8-,9-,10-;;/m1../s1 C19441 cpd20698 MNXM61286 Medphalan Medphalan C13H18Cl2N2O2 304 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCCN(c1ccc(cc1)C[C@H](C(=O)[O-])[NH3+])CCCl SGDBTWWWUNNDEQ-GFCCVEGCSA-N 25814 InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m1/s1 C19442 cpd20699 MNXM61738 Methyl acrylate Methyl acrylate C4H6O2 86 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)C=C BAPJBEWLBFYGME-UHFFFAOYSA-N HMDB33977 82482 InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3 C19443 cpd20700 MNXM38226 5-Methylangelicin 5-Methylangelicin C12H8O3 200 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1ccc2c(o1)c1ccoc1cc2C ZJVOHJVSTORGLI-UHFFFAOYSA-N 82483 InChI=1S/C12H8O3/c1-7-6-10-9(4-5-14-10)12-8(7)2-3-11(13)15-12/h2-6H,1H3 C19444 cpd20701 MNXM724966 Methyl carbamate Methyl carbamate C2H5NO2 75 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)N UFEJKYYYVXYMMS-UHFFFAOYSA-M 45379;38464;45374;76606 InChI=1S/C2H5NO2/c1-3-2(4)5/h3H,1H3,(H,4,5)/p-1 C19445 cpd20702 MNXM5084 Methyl chloride Methyl chloride CH3Cl 50 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCl NEHMKBQYUWJMIP-UHFFFAOYSA-N 36014;25247;33185 InChI=1S/CH3Cl/c1-2/h1H3 C19446 CPD-845 cpd20703 MNXM32853 1-Methylchrysene 1-Methylchrysene C19H14 242 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cccc2c1ccc1c2ccc2c1cccc2 LQKGSLMFGWWLIU-UHFFFAOYSA-N 82484 InChI=1S/C19H14/c1-13-5-4-8-17-15(13)11-12-18-16-7-3-2-6-14(16)9-10-19(17)18/h2-12H,1H3 C19447 cpd20704 MNXM35283 2-Methylchrysene 2-Methylchrysene C19H14 242 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1ccc2c(c1)ccc1c2ccc2c1cccc2 PJVVBVYEMMJZCY-UHFFFAOYSA-N 82485 InChI=1S/C19H14/c1-13-6-9-17-15(12-13)8-11-18-16-5-3-2-4-14(16)7-10-19(17)18/h2-12H,1H3 C19448 cpd20705 MNXM36637 3-Methylchrysene 3-Methylchrysene C19H14 242 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1ccc2c(c1)c1ccc3c(c1cc2)cccc3 JLIHUJWAXSZIHS-UHFFFAOYSA-N 82486 InChI=1S/C19H14/c1-13-6-7-15-9-10-17-16-5-3-2-4-14(16)8-11-18(17)19(15)12-13/h2-12H,1H3 C19449 cpd20706 MNXM37629 4-Methylchrysene 4-Methylchrysene C19H14 242 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cccc2c1c1ccc3c(c1cc2)cccc3 BLVHWJCLSMYFMT-UHFFFAOYSA-N 82487 InChI=1S/C19H14/c1-13-5-4-7-15-10-11-17-16-8-3-2-6-14(16)9-12-18(17)19(13)15/h2-12H,1H3 C19450 cpd20707 MNXM38870 6-Methylchrysene 6-Methylchrysene C19H14 242 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc2c(c3c1cccc3)ccc1c2cccc1 ASVDRLYVNFOSCI-UHFFFAOYSA-N 82488 InChI=1S/C19H14/c1-13-12-19-16-8-3-2-6-14(16)10-11-18(19)17-9-5-4-7-15(13)17/h2-12H,1H3 C19451 cpd20708 MNXM63856 N-Methyl-N,4-dinitrosoaniline N-Methyl-N,4-dinitrosoaniline C7H7N3O2 165 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=Nc1ccc(cc1)N(N=O)C FMGUJLASXUBMOP-UHFFFAOYSA-N 82489 InChI=1S/C7H7N3O2/c1-10(9-12)7-4-2-6(8-11)3-5-7/h2-5H,1H3 C19452 cpd20709 MNXM51166 4,4'-Methylenediphenyl diisocyanate 4,4'-Methylenediphenyl diisocyanate C15H10N2O2 250 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C=Nc1ccc(cc1)Cc1ccc(cc1)N=C=O UPMLOUAZCHDJJD-UHFFFAOYSA-N 53218 InChI=1S/C15H10N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8H,9H2 C19453 cpd20710 MNXM35287 2-Methylfluoranthene 2-Methylfluoranthene C17H12 216 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc2cccc3c2c(c1)c1ccccc31 VVRCMNWZFPMXQZ-UHFFFAOYSA-N 82490 InChI=1S/C17H12/c1-11-9-12-5-4-8-15-13-6-2-3-7-14(13)16(10-11)17(12)15/h2-10H,1H3 C19454 cpd20711 MNXM36648 3-Methylfluoranthene 3-Methylfluoranthene C17H12 216 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1ccc2c3c1cccc3c1c2cccc1 XHJKUHDKEFRGSK-UHFFFAOYSA-N 82491 InChI=1S/C17H12/c1-11-9-10-16-14-6-3-2-5-13(14)15-8-4-7-12(11)17(15)16/h2-10H,1H3 C19455 cpd20712 MNXM63880 N-Methylolacrylamide N-Methylolacrylamide C4H7NO2 101 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCNC(=O)C=C CNCOEDDPFOAUMB-UHFFFAOYSA-N 82492 InChI=1S/C4H7NO2/c1-2-4(7)5-3-6/h2,6H,1,3H2,(H,5,7) C19456 cpd20713 MNXM32867 1-Methylphenanthrene 1-Methylphenanthrene C15H12 192 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cccc2c1ccc1c2cccc1 DOWJXOHBNXRUOD-UHFFFAOYSA-N 35860 InChI=1S/C15H12/c1-11-5-4-8-15-13(11)10-9-12-6-2-3-7-14(12)15/h2-10H,1H3 C19457 cpd20714 MNXM39153 7-Methylpyrido[3,4-c]psoralen 7-Methylpyrido[3,4-c]psoralen C15H9NO3 251 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1oc2c(C)c3occc3cc2c2c1cncc2 HUAHUHGFYQDAJK-UHFFFAOYSA-N 82493 InChI=1S/C15H9NO3/c1-8-13-9(3-5-18-13)6-11-10-2-4-16-7-12(10)15(17)19-14(8)11/h2-7H,1H3 C19458 cpd20715 MNXM19324 Methyl red Methyl red C15H14N3O2 269 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CN(c1ccc(cc1)/N=N/c1ccccc1C(=O)[O-])C CEQFOVLGLXCDCX-WUKNDPDISA-M 49770;71579 InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/p-1/b17-16+ C19459 CPD0-1147 cpd20716 MNXM61808 Methyl selenac Methyl selenac C12H24N4S8Se 559 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN(C(=S)S[Se](SC(=S)N(C)C)(SC(=S)N(C)C)SC(=S)N(C)C)C HXKCUQDTMDYZJD-UHFFFAOYSA-N 82494 InChI=1S/C12H24N4S8Se/c1-13(2)9(17)21-25(22-10(18)14(3)4,23-11(19)15(5)6)24-12(20)16(7)8/h1-8H3 C19460 cpd20717 MNXM62672 Musk ambrette Musk ambrette C12H16N2O5 268 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(N(=O)=O)c(C)c(cc1C(C)(C)C)N(=O)=O SUAUILGSCPYJCS-UHFFFAOYSA-N 82495 InChI=1S/C12H16N2O5/c1-7-9(13(15)16)6-8(12(2,3)4)11(19-5)10(7)14(17)18/h6H,1-5H3 C19461 cpd20718 MNXM62673 Musk xylene Musk xylene C12H15N3O6 297 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1c(C)c(N(=O)=O)c(c(c1C(C)(C)C)N(=O)=O)C XMWRWTSZNLOZFN-UHFFFAOYSA-N 77320 InChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3 C19462 cpd20719 MNXM64177 1,5-Naphthalenediamine 1,5-Naphthalenediamine C10H10N2 158 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1cccc2c1cccc2N KQSABULTKYLFEV-UHFFFAOYSA-N 53003 InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2 C19463 cpd20720 MNXM32382 1,5-Naphthalene diisocyanate 1,5-Naphthalene diisocyanate C12H6N2O2 210 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C=Nc1cccc2c1cccc2N=C=O SBJCUZQNHOLYMD-UHFFFAOYSA-N 82496 InChI=1S/C12H6N2O2/c15-7-13-11-5-1-3-9-10(11)4-2-6-12(9)14-8-16/h1-6H C19464 cpd20721 MNXM64200 Naphtho[1,2-b]fluoranthene Naphtho[1,2-b]fluoranthene C24H14 302 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)c1cc3c(c4c1c2ccc4)ccc1c3cccc1 LFGDHICYJIULAO-UHFFFAOYSA-N 82497 InChI=1S/C24H14/c1-2-7-16-15(6-1)12-13-19-21-11-5-10-20-17-8-3-4-9-18(17)23(24(20)21)14-22(16)19/h1-14H C19465 cpd20722 MNXM64201 Naphtho[2,1-a]fluoranthene Naphtho[2,1-a]fluoranthene C24H14 302 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)c1c3c2cccc3cc2c1ccc1c2cccc1 ZUAGUFSITPHNKC-UHFFFAOYSA-N 82498 InChI=1S/C24H14/c1-2-8-17-15(6-1)12-13-21-22(17)14-16-7-5-11-19-18-9-3-4-10-20(18)24(21)23(16)19/h1-14H C19466 cpd20723 MNXM64202 Naphtho[2,3-e]pyrene Naphtho[2,3-e]pyrene C24H14 302 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)cc1c(c2)c2cccc3c2c2c1cccc2cc3 SRCZXQXKBVWAFC-UHFFFAOYSA-N 82499 InChI=1S/C24H14/c1-2-6-18-14-22-20-10-4-8-16-12-11-15-7-3-9-19(23(15)24(16)20)21(22)13-17(18)5-1/h1-14H C19467 cpd20724 MNXM64681 Nithiazide Nithiazide C6H8N4O3S 216 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCNC(=O)Nc1ncc(s1)N(=O)=O FQSUTLQHSDLLAN-UHFFFAOYSA-N 82500 InChI=1S/C6H8N4O3S/c1-2-7-5(11)9-6-8-3-4(14-6)10(12)13/h3H,2H2,1H3,(H2,7,8,9,11) C19468 cpd20725 MNXM35227 5-Nitro-ortho-anisidine 5-Nitro-ortho-anisidine C7H8N2O3 168 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc(cc1N)N(=O)=O NIPDVSLAMPAWTP-UHFFFAOYSA-N 48977 InChI=1S/C7H8N2O3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,8H2,1H3 C19469 CPD-17562 cpd20726 MNXM39608 9-Nitroanthracene 9-Nitroanthracene C14H9NO2 223 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1c2ccccc2cc2c1cccc2 LSIKFJXEYJIZNB-UHFFFAOYSA-N 82501 InChI=1S/C14H9NO2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H C19470 cpd20727 MNXM39156 7-Nitrobenz[a]anthracene 7-Nitrobenz[a]anthracene C18H11NO2 273 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1c2ccc3c(c2cc2c1cccc2)cccc3 KOPVBVBUIYTJBG-UHFFFAOYSA-N 82502 InChI=1S/C18H11NO2/c20-19(21)18-15-8-4-2-6-13(15)11-17-14-7-3-1-5-12(14)9-10-16(17)18/h1-11H C19471 cpd20728 MNXM38890 6-Nitrobenzo[a]pyrene 6-Nitrobenzo[a]pyrene C20H11NO2 297 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3 NMMAFYSZGOFZCM-UHFFFAOYSA-N 82503 InChI=1S/C20H11NO2/c22-21(23)20-16-7-2-1-6-14(16)15-10-8-12-4-3-5-13-9-11-17(20)19(15)18(12)13/h1-11H C19472 cpd20729 MNXM37663 4-Nitrobiphenyl 4-Nitrobiphenyl C12H9NO2 199 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1ccc(cc1)c1ccccc1 BAJQRLZAPXASRD-UHFFFAOYSA-N 82504 InChI=1S/C12H9NO2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H C19473 cpd20730 MNXM35347 2-Nitronaphthalene 2-Nitronaphthalene C10H7NO2 173 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1ccc2c(c1)cccc2 ZJYJZEAJZXVAMF-UHFFFAOYSA-N 50637 InChI=1S/C10H7NO2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H C19474 cpd20731 MNXM36680 3-Nitroperylene 3-Nitroperylene C20H11NO2 297 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1ccc2c3c1cccc3c1c3c2cccc3ccc1 QZJXXFWGAGHMGG-UHFFFAOYSA-N 82505 InChI=1S/C20H11NO2/c22-21(23)18-11-10-16-14-7-2-5-12-4-1-6-13(19(12)14)15-8-3-9-17(18)20(15)16/h1-11H C19475 cpd20732 MNXM35349 2-Nitropyrene 2-Nitropyrene C16H9NO2 247 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1cc2ccc3c4c2c(c1)ccc4ccc3 MAZCGYFIOOIVHE-UHFFFAOYSA-N 82506 InChI=1S/C16H9NO2/c18-17(19)14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11/h1-9H C19476 cpd20733 MNXM62884 N'-Nitrosoanabasine N'-Nitrosoanabasine C10H13N3O 191 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=NN1CCCC[CH]1c1cccnc1 BXYPVKMROLGXJI-UHFFFAOYSA-N HMDB41939 82507 InChI=1S/C10H13N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h3-4,6,8,10H,1-2,5,7H2 C19477 cpd20734 MNXM62885 N'-Nitrosoanatabine N'-Nitrosoanatabine C10H11N3O 189 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=NN1C=CCC[C@@H]1c1cccnc1 DBDSNSPWDDZRQK-SNVBAGLBSA-N 82508 InChI=1S/C10H11N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h2-4,6-8,10H,1,5H2/t10-/m1/s1 C19478 cpd20735 MNXM67610 para-Nitrosodiphenylamine para-Nitrosodiphenylamine C12H10N2O 198 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=Nc1ccc(cc1)Nc1ccccc1 OIJHFHYPXWSVPF-UHFFFAOYSA-N 82509 InChI=1S/C12H10N2O/c15-14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H C19479 cpd20736 MNXM63899 N-Nitrosofolic acid N-Nitrosofolic acid C19H16N8O7 470 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=NN(C(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)[nH]c(n2)N)[C@H](C(=O)[O-])CCC(=O)[O-] QPQDSWYBXPBZPJ-LBPRGKRZSA-L 82510 InChI=1S/C19H18N8O7/c20-19-24-15-14(16(30)25-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)17(31)27(26-34)12(18(32)33)5-6-13(28)29/h1-4,8,12,21H,5-7H2,(H,28,29)(H,32,33)(H3,20,22,24,25,30)/p-2/t12-/m0/s1 C19480 cpd20737 MNXM63900 N-Nitrosoguvacine N-Nitrosoguvacine C6H7N2O3 156 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=NN1CCC=C(C1)C(=O)[O-] XAZBVEFQMFZFEZ-UHFFFAOYSA-M 82511 InChI=1S/C6H8N2O3/c9-6(10)5-2-1-3-8(4-5)7-11/h2H,1,3-4H2,(H,9,10)/p-1 C19481 cpd20738 MNXM63901 N-Nitrosoguvacoline N-Nitrosoguvacoline C7H10N2O3 170 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)C1=CCCN(C1)N=O NXEUEKXJAAVKCT-UHFFFAOYSA-N 82512 InChI=1S/C7H10N2O3/c1-12-7(10)6-3-2-4-9(5-6)8-11/h3H,2,4-5H2,1H3 C19482 cpd20739 MNXM63902 N-Nitrosohydroxyproline N-Nitrosohydroxyproline C5H7N2O4 160 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=NN1C[C@@H](C[C@H]1C(=O)[O-])O ABVBOWJCKJGCJM-DMTCNVIQSA-M 82513 InChI=1S/C5H8N2O4/c8-3-1-4(5(9)10)7(2-3)6-11/h3-4,8H,1-2H2,(H,9,10)/p-1/t3-,4+/m1/s1 C19483 cpd20740 MNXM36244 3-(N-Nitrosomethylamino)propionaldehyde 3-(N-Nitrosomethylamino)propionaldehyde C4H8N2O2 116 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CCCN(N=O)C CQGSPCLZUXSVHE-UHFFFAOYSA-N 82514 InChI=1S/C4H8N2O2/c1-6(5-8)3-2-4-7/h4H,2-3H2,1H3 C19484 cpd20741 MNXM63907 N-Nitrosoproline N-Nitrosoproline C5H7N2O3 144 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=NN1CCC[C@H]1C(=O)[O-] WLKPHJWEIIAIFW-BYPYZUCNSA-M HMDB41946 82515 InChI=1S/C5H8N2O3/c8-5(9)4-2-1-3-7(4)6-10/h4H,1-3H2,(H,8,9)/p-1/t4-/m0/s1 C19485 cpd20742 MNXM14596 3-Nitrotoluene 3-Nitrotoluene C7H7NO2 137 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cccc(c1)N(=O)=O QZYHIOPPLUPUJF-UHFFFAOYSA-N 39931;35228;39924 InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3 C19486 3-NITROTOLUENE cpd20743 MNXM64800 Nitrovin Nitrovin C14H12N6O6 360 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NC(=[NH2+])/N=N/C(=C\Cc1ccc(o1)N(=O)=O)/C=C/c1ccc(o1)N(=O)=O XQCFHQBGMWUEMY-ZPUQHVIOSA-N 82516 InChI=1S/C14H12N6O6/c15-14(16)18-17-9(1-3-10-5-7-12(25-10)19(21)22)2-4-11-6-8-13(26-11)20(23)24/h1-8H,(H4,15,16,18)/b3-1+,4-2+ C19487 cpd20744 MNXM8204 7,12-Dimethylbenz[a]anthracene 7,12-Dimethylbenz[a]anthracene C20H16 256 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1c2ccc3c(c2c(c2c1cccc2)C)cccc3 ARSRBNBHOADGJU-UHFFFAOYSA-N HMDB62429 254496;59032 InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3 C19488 CN0020 cpd20745 MNXM9729 1a,11b-Dihydro-4,9-dimethylbenz[a]anthra[3,4-b]oxirene 1a,11b-Dihydro-4,9-dimethylbenz[a]anthra[3,4-b]oxirene C20H16O 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1c2c3C=C[CH]4[CH](c3ccc2c(c2c1cccc2)C)O4 UZKWBBZEYBCHIN-UHFFFAOYSA-N HMDB60341 82517 InChI=1S/C20H16O/c1-11-13-5-3-4-6-14(13)12(2)19-15(11)7-8-17-16(19)9-10-18-20(17)21-18/h3-10,18,20H,1-2H3 C19489 cpd20746 MNXM13085 trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene C20H18O2 290 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1C=Cc2c([C@@H]1O)ccc1c2c(C)c2ccccc2c1C YZIIKMBFHLJAFT-ICSRJNTNSA-N HMDB60517 82518 InChI=1S/C20H18O2/c1-11-13-5-3-4-6-14(13)12(2)19-15(11)7-8-17-16(19)9-10-18(21)20(17)22/h3-10,18,20-22H,1-2H3/t18-,20-/m0/s1 C19490 cpd20747 MNXM1606 2-methylbutanal oxime 2-methylbutanal oxime C5H11NO 101 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H](/C=N/O)CC SEWWFHKIKWFJNV-WHEKYOLUSA-N 134628;61134;61135 InChI=1S/C5H11NO/c1-3-5(2)4-6-7/h4-5,7H,3H2,1-2H3/b6-4+/t5-/m0/s1 C19491 CPD-10273 cpd20748 MNXM65063 Nylon 6 Nylon 6 C6H11NO 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CCCCCC(=O)N* 82519 C19492 Nylon-6 cpd20749 MNXM52623 Estradiol mustard Estradiol mustard C42H50Cl4N2O4 786 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCCN(c1ccc(cc1)CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)Cc1ccc(cc1)N(CCCl)CCCl)C)CCCl LRSFXIJGHRPOQQ-VZRQQIPSSA-N 82520 InChI=1S/C42H50Cl4N2O4/c1-42-17-16-36-35-13-11-34(51-40(49)26-29-2-7-32(8-3-29)47(22-18-43)23-19-44)28-31(35)6-12-37(36)38(42)14-15-39(42)52-41(50)27-30-4-9-33(10-5-30)48(24-20-45)25-21-46/h2-5,7-11,13,28,36-39H,6,12,14-27H2,1H3/t36-,37-,38+,39+,42+/m1/s1 C19493 cpd20750 MNXM31226 Oxyphenbutazone Oxyphenbutazone C19H19N2O3 323 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCc1c(=O)n(n(c1O)c1ccc(cc1)O)c1ccccc1 FGCWBPCTOOOWAO-UHFFFAOYSA-N 44535;76258 InChI=1S/C19H19N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,22H,2-3,9H2,1H3/q-1 C19494 cpd20751 MNXM73139 Pentachloroethane Pentachloroethane C2HCl5 200 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC(C(Cl)(Cl)Cl)Cl BNIXVQGCZULYKV-UHFFFAOYSA-N 76287 InChI=1S/C2HCl5/c3-1(4)2(5,6)7/h1H C19496 PENTACHLOROETHANE cpd20752 MNXM73426 Perylene Perylene C20H12 252 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1cc2cccc3c2c(c1)c1cccc2c1c3ccc2 CSHWQDPOILHKBI-UHFFFAOYSA-N 29861 InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H C19497 cpd20753 MNXM74911 Phenicarbazide Phenicarbazide C7H9N3O 151 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NC(=O)NNc1ccccc1 AVKHCKXGKPAGEI-UHFFFAOYSA-N 82521 InChI=1S/C7H9N3O/c8-7(11)10-9-6-4-2-1-3-5-6/h1-5,9H,(H3,8,10,11) C19498 cpd20754 MNXM13847 para-Phenylenediamine para-Phenylenediamine C6H8N2 108 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1ccc(cc1)N CBCKQZAAMUWICA-UHFFFAOYSA-N 51403;521550 InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 C19499 CPD-10835 cpd20755 MNXM76555 Picene Picene C22H14 278 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1 GBROPGWFBFCKAG-UHFFFAOYSA-N 33090 InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H C19500 cpd20756 MNXM77269 Polyacrylic acid Polyacrylic acid C3H4O2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C=C 51133;68632 C19501 cpd20757 MNXM77312 Polychloroprene Polychloroprene C4H5Cl 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC(=C)Cl 53724 C19502 cpd20758 MNXM77355 Polyethylene Polyethylene C2H4 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C 53227 C19503 cpd20759 MNXM77416 Polymethyl methacrylate Polymethyl methacrylate C5H8O2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)C(=C)C 53205 C19504 cpd20760 MNXM77478 Polipropene 25 Polipropene 25 C3H6 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[CH](C)* 53550 C19505 cpd20761 MNXM77496 Polystyrene Polystyrene C8H8 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=Cc1ccccc1 53276 C19506 cpd20762 MNXM77505 Polytetrafluoroethylene Polytetrafluoroethylene C2F4 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(C(F)(F)*)(F)F 53251 C19507 cpd20763 MNXM77517 Polyvinyl chloride Polyvinyl chloride C2H3Cl 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC=C 53243 C19508 cpd20764 MNXM77529 Polyvinyl pyrrolidone Polyvinyl pyrrolidone C6H9NO 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[CH](N1CCCC1=O)* 53248 C19509 cpd20765 MNXM77812 Ponceau SX Ponceau SX C18H14N2Na2O7S2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc(C)c(cc1/N=N/c1cc(O)c2c(c1S(=O)(=O)[O-])cccc2)S(=O)(=O)[O-].[Na].[Na] UBCRUPQPEJKSMS-LLIZZRELSA-L 82522 InChI=1S/C18H16N2O7S2.2Na/c1-10-7-11(2)17(28(22,23)24)9-14(10)19-20-15-8-16(21)12-5-3-4-6-13(12)18(15)29(25,26)27;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b20-19+;; C19510 cpd20766 MNXM77882 Potassium bis(2-hydroxyethyl)dithiocarbamate Potassium bis(2-hydroxyethyl)dithiocarbamate C5H10KNO2S2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCCN(C(=S)[S-])CCO.[K] JGNZPIJKQREYSO-UHFFFAOYSA-M 82523 InChI=1S/C5H11NO2S2.K/c7-3-1-6(2-4-8)5(9)10;/h7-8H,1-4H2,(H,9,10);/q;+1/p-1 C19511 cpd20767 MNXM77972 Prednimustine Prednimustine C35H45Cl2NO6 645 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCCN(c1ccc(cc1)CCCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)CCCl HFVNWDWLWUCIHC-GUPDPFMOSA-N 82524 InChI=1S/C35H45Cl2NO6/c1-33-14-12-26(39)20-24(33)8-11-27-28-13-15-35(43,34(28,2)21-29(40)32(27)33)30(41)22-44-31(42)5-3-4-23-6-9-25(10-7-23)38(18-16-36)19-17-37/h6-7,9-10,12,14,20,27-29,32,40,43H,3-5,8,11,13,15-19,21-22H2,1-2H3/t27-,28-,29-,32+,33-,34-,35-/m0/s1 C19512 cpd20768 MNXM129994 Pronetalol hydrochloride Pronetalol hydrochloride C15H20ClNO 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH](c1ccc2c(c1)cccc2)C[NH2+]C(C)C.Cl QONLGXRPRAIDGI-UHFFFAOYSA-N 82525 InChI=1S/C15H19NO.ClH/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14;/h3-9,11,15-17H,10H2,1-2H3;1H C19513 cpd20769 MNXM63971 n-Propyl carbamate n-Propyl carbamate C4H9NO2 103 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCOC(=O)N YNTOKMNHRPSGFU-UHFFFAOYSA-N 82526 InChI=1S/C4H9NO2/c1-2-3-7-4(5)6/h2-3H2,1H3,(H2,5,6) C19514 cpd20770 MNXM79652 Ptaquiloside Ptaquiloside C20H30O8 398 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@]23C[C@H](C(=O)[CH]3[C@](C3(C(=C2)C)CC3)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O GPHSJPVUEZFIDE-VGFVQWJBSA-N 82527 InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11-,13-,14+,15-,16?,17+,18+,20-/m1/s1 C19515 cpd20771 MNXM79895 Pyrido[3,4-c]psoralen Pyrido[3,4-c]psoralen C14H7NO3 237 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1oc2cc3occc3cc2c2c1cncc2 PMLPQOIOSQFFPW-UHFFFAOYSA-N 82528 InChI=1S/C14H7NO3/c16-14-11-7-15-3-1-9(11)10-5-8-2-4-17-12(8)6-13(10)18-14/h1-7H C19516 cpd20772 MNXM130304 Rhodamine B Rhodamine B C28H31ClN2O3 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCN(c1ccc2c(c1)oc1c(c2c2ccccc2C(=O)[O-])ccc(=[N+](CC)CC)c1)CC.Cl PYWVYCXTNDRMGF-UHFFFAOYSA-N 52334 InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H C19517 cpd20773 MNXM80986 Ripazepam Ripazepam C15H16N4O 268 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCn1nc(c2c1C(=NCC(=O)N2)c1ccccc1)C YFHYNLHGFKXAIQ-UHFFFAOYSA-N 82529 InChI=1S/C15H16N4O/c1-3-19-15-13(10(2)18-19)17-12(20)9-16-14(15)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,17,20) C19518 cpd20774 MNXM81355 Saccharated iron oxide Saccharated iron oxide null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 82530 C19519 cpd20775 MNXM81601 Scarlet Red Scarlet Red C24H20N4O 380 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc(ccc1/N=N/c1c(O)ccc2c1cccc2)/N=N/c1ccccc1C RCTGMCJBQGBLKT-PAMTUDGESA-N 88014;82531 InChI=1S/C24H20N4O/c1-16-7-3-6-10-21(16)26-25-19-12-13-22(17(2)15-19)27-28-24-20-9-5-4-8-18(20)11-14-23(24)29/h3-15,29H,1-2H3/b26-25+,28-27+ C19520 cpd20776 MNXM161026 Semicarbazide hydrochloride Semicarbazide hydrochloride CH6ClN3O 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NNC(=O)N.Cl XHQYBDSXTDXSHY-UHFFFAOYSA-N 82532 InChI=1S/CH5N3O.ClH/c2-1(5)4-3;/h3H2,(H3,2,4,5);1H C19521 cpd20777 MNXM81878 Sepiolite Sepiolite H14Mg4O23Si6 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 82533 C19522 cpd20778 MNXM161120 Sodium chlorite Sodium chlorite ClNaO2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-][Cl]=O.[Na] UKLNMMHNWFDKNT-UHFFFAOYSA-M 78667 InChI=1S/ClHO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1 C19523 cpd20779 MNXM82891 Succinic anhydride Succinic anhydride C4H4O3 100 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CCC(=O)O1 RINCXYDBBGOEEQ-UHFFFAOYSA-N HMDB32523 36595 InChI=1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2 C19524 cpd20780 MNXM82913 Sudan I Sudan I C16H12N2O 248 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc2c(c1/N=N/c1ccccc1)cccc2 MRQIXHXHHPWVIL-ISLYRVAYSA-N 30958 InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H/b18-17+ C19525 cpd20781 MNXM82914 Sudan II Sudan II C18H16N2O 276 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1ccc(c(c1)C)/N=N/c1c(O)ccc2c1cccc2 JBTHDAVBDKKSRW-FMQUCBEESA-N 82534 InChI=1S/C18H16N2O/c1-12-7-9-16(13(2)11-12)19-20-18-15-6-4-3-5-14(15)8-10-17(18)21/h3-11,21H,1-2H3/b20-19+ C19526 cpd20782 MNXM82915 Sudan III Sudan III C22H16N4O 352 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc2c(c1/N=N/c1ccc(cc1)/N=N/c1ccccc1)cccc2 FHNINJWBTRXEBC-QSZPNPOGSA-N 82535 InChI=1S/C22H16N4O/c27-21-15-10-16-6-4-5-9-20(16)22(21)26-25-19-13-11-18(12-14-19)24-23-17-7-2-1-3-8-17/h1-15,27H/b24-23+,26-25+ C19527 cpd20783 MNXM82912 Sudan Brown RR Sudan Brown RR C16H14N4 262 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1ccc(c(c1)N)/N=N/c1cccc2c1cccc2 AHWMWMNEYBHQNL-FMQUCBEESA-N 82536 InChI=1S/C16H14N4/c17-12-8-9-16(14(18)10-12)20-19-15-7-3-5-11-4-1-2-6-13(11)15/h1-10H,17-18H2/b20-19+ C19528 cpd20784 MNXM82916 Sudan Red 7B Sudan Red 7B C24H21N5 379 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCNc1ccc2c(c1/N=N/c1ccc(cc1)/N=N/c1ccccc1)cccc2 VKWNTWQXVLKCSG-ZDXBJJIESA-N 82537 InChI=1S/C24H21N5/c1-2-25-23-17-12-18-8-6-7-11-22(18)24(23)29-28-21-15-13-20(14-16-21)27-26-19-9-4-3-5-10-19/h3-17,25H,2H2,1H3/b27-26+,29-28+ C19529 cpd20785 MNXM161330 Sulfamethazine Sulfamethazine C12H13N4O2S 277 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Nc1ccc(cc1)S(=O)(=O)[N-]c1nc(C)cc(n1)C HAXNAXUEIPRPPE-UHFFFAOYSA-N HMDB15522 102265 InChI=1S/C12H13N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3/q-1 C19530 cpd20786 MNXM683367 Sunset Yellow FCF Sunset Yellow FCF C16H10N2Na2O7S2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc2c(c1/N=N/c1ccc(cc1)S(=O)(=O)[O-])ccc(c2)S(=O)(=O)[O-].[Na].[Na] OIQPTROHQCGFEF-QIKYXUGXSA-L 82538 InChI=1S/C16H12N2O7S2.2Na/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2/b18-17+;; C19531 cpd20787 MNXM82837 Strobane Strobane null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 82539 C19532 cpd20788 MNXM34298 2,2',5,5'-Tetrachlorobenzidine 2,2',5,5'-Tetrachlorobenzidine C12H8Cl4N2 320 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cc(N)c(cc1c1cc(Cl)c(cc1Cl)N)Cl UXOXUHMFQZEAFR-UHFFFAOYSA-N 82540 InChI=1S/C12H8Cl4N2/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H,17-18H2 C19533 cpd20789 MNXM32005 1,1,2,2-Tetrachloroethane 1,1,2,2-Tetrachloroethane C2H2Cl4 166 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC(C(Cl)Cl)Cl QPFMBZIOSGYJDE-UHFFFAOYSA-N 36026 InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H C19534 1122-TETRACHLOROETHANE cpd20790 MNXM87827 Trichloroacetonitrile Trichloroacetonitrile C2Cl3N 143 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#CC(Cl)(Cl)Cl DRUIESSIVFYOMK-UHFFFAOYSA-N 82541 InChI=1S/C2Cl3N/c3-2(4,5)1-6 C19535 cpd20791 MNXM32006 1,1,2-Trichloroethane 1,1,2-Trichloroethane C2H3Cl3 132 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCC(Cl)Cl UBOXGVDOUJQMTN-UHFFFAOYSA-N 36018 InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2 C19536 112-TRICHLOROETHANE cpd20792 MNXM87919 Triethylene glycol diglycidyl ether Triethylene glycol diglycidyl ether C12H22O6 262 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O(CCOC[CH]1OC1)CCOCCOC[CH]1OC1 UMILHIMHKXVDGH-UHFFFAOYSA-N 82542 InChI=1S/C12H22O6/c1(13-3-5-15-7-11-9-17-11)2-14-4-6-16-8-12-10-18-12/h11-12H,1-10H2 C19537 cpd20793 MNXM37059 4,4',6-Trimethylangelicin 4,4',6-Trimethylangelicin C14H12O3 228 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1cc(C)c2c(o1)c1c(C)coc1c(c2)C ZARUKNQGJBWWBA-UHFFFAOYSA-N 82543 InChI=1S/C14H12O3/c1-7-5-11(15)17-14-10(7)4-8(2)13-12(14)9(3)6-16-13/h4-6H,1-3H3 C19538 cpd20794 MNXM34481 2,4,5-Trimethylaniline 2,4,5-Trimethylaniline C9H13N 135 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc(N)c(cc1C)C BMIPMKQAAJKBKP-UHFFFAOYSA-N 82544 InChI=1S/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3 C19539 cpd20795 MNXM34487 2,4,6-Trimethylaniline 2,4,6-Trimethylaniline C9H13N 135 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc(C)c(c(c1)C)N KWVPRPSXBZNOHS-UHFFFAOYSA-N 82545 InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3 C19540 cpd20796 MNXM88109 Triphenylene Triphenylene C18H12 228 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)c1ccccc1c1c2cccc1 SLGBZMMZGDRARJ-UHFFFAOYSA-N 33080 InChI=1S/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H C19541 cpd20797 MNXM87742 Triaziquone Triaziquone C12H13N3O2 231 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C(=C(N2CC2)C(=O)C=C1N1CC1)N1CC1 PXSOHRWMIRDKMP-UHFFFAOYSA-N 27090 InChI=1S/C12H13N3O2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h7H,1-6H2 C19542 cpd20798 MNXM88138 Tris(1-aziridinyl)phosphine oxide Tris(1-aziridinyl)phosphine oxide C6H12N3OP 173 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=P(N1CC1)(N1CC1)N1CC1 FYAMXEPQQLNQDM-UHFFFAOYSA-N 82546 InChI=1S/C6H12N3OP/c10-11(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2 C19543 cpd20799 MNXM32076 1,2,3-Tris(chloromethoxy)propane 1,2,3-Tris(chloromethoxy)propane C6H11Cl3O3 236 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCOC(COCCl)COCCl SWXSJBPKOPJPJL-UHFFFAOYSA-N 82547 InChI=1S/C6H11Cl3O3/c7-3-10-1-6(12-5-9)2-11-4-8/h6H,1-5H2 C19544 cpd20800 MNXM88746 Vat Yellow 4 Vat Yellow 4 C24H12O2 332 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1c2ccccc2c2c3c1ccc1c3c(cc2)C(=O)c2c1cccc2 ZTWQZJLUUZHJGS-UHFFFAOYSA-N 82548 InChI=1S/C24H12O2/c25-23-17-7-3-1-5-13(17)15-9-11-20-22-16(10-12-19(23)21(15)22)14-6-2-4-8-18(14)24(20)26/h1-12H C19545 cpd20801 MNXM162132 Vinyl chloride-vinyl acetate copolymer Vinyl chloride-vinyl acetate copolymer C6H9ClO2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)OC=C.ClC=C HGAZMNJKRQFZKS-UHFFFAOYSA-N 82549 InChI=1S/C4H6O2.C2H3Cl/c1-3-6-4(2)5;1-2-3/h3H,1H2,2H3;2H,1H2 C19546 cpd20802 MNXM88910 Vinylidene fluoride Vinylidene fluoride C2H2F2 64 ModelSEED 0 1 0 null 0 10000000 10000000 null null null FC(=C)F BQCIDUSAKPWEOX-UHFFFAOYSA-N 82550 InChI=1S/C2H2F2/c1-2(3)4/h1H2 C19547 cpd20803 MNXM64029 N-Vinyl-2-pyrrolidone N-Vinyl-2-pyrrolidone C6H9NO 111 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CN1CCCC1=O WHNWPMSKXPGLAX-UHFFFAOYSA-N 82551 InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2 C19548 cpd20804 MNXM88901 Vinyl toluene Vinyl toluene C9H10 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 82552 C19549 cpd20805 MNXM145370 Wollastonite Wollastonite CaO3Si 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 82553 C19550 cpd20806 MNXM162174 Xylenes Xylenes C8H10 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB31461 27338 C19551 cpd20807 MNXM89250 Yellow AB Yellow AB C16H13N3 247 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1ccc2c(c1/N=N/c1ccccc1)cccc2 KLCDQSGLLRINHY-VHEBQXMUSA-N 82554 InChI=1S/C16H13N3/c17-15-11-10-12-6-4-5-9-14(12)16(15)19-18-13-7-2-1-3-8-13/h1-11H,17H2/b19-18+ C19552 cpd20808 MNXM89254 Yellow OB Yellow OB C17H15N3 261 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1ccccc1/N=N/c1c(N)ccc2c1cccc2 BWLVSYUUKOQICP-FMQUCBEESA-N 82555 InChI=1S/C17H15N3/c1-12-6-2-5-9-16(12)19-20-17-14-8-4-3-7-13(14)10-11-15(17)18/h2-11H,18H2,1H3/b20-19+ C19553 cpd20809 MNXM40158 Acriflavinium chloride Acriflavinium chloride null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 74728 C19554 cpd20810 MNXM56009 Hematite Hematite Fe2O3 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 50818 C19555 cpd20811 MNXM88146 Tris(2-methyl-1-aziridinyl)phosphine oxide Tris(2-methyl-1-aziridinyl)phosphine oxide C9H18N3OP 215 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH]1CN1P(=O)(N1C[CH]1C)N1C[CH]1C AVUYXHYHTTVPRX-UHFFFAOYSA-N 82556 InChI=1S/C9H18N3OP/c1-7-4-10(7)14(13,11-5-8(11)2)12-6-9(12)3/h7-9H,4-6H2,1-3H3 C19556 cpd20812 MNXM87676 Treosulfan Treosulfan C6H14O8S2 278 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]([C@H](COS(=O)(=O)C)O)COS(=O)(=O)C YCPOZVAOBBQLRI-WDSKDSINSA-N HMDB42046 82557 InChI=1S/C6H14O8S2/c1-15(9,10)13-3-5(7)6(8)4-14-16(2,11)12/h5-8H,3-4H2,1-2H3/t5-,6-/m0/s1 C19557 cpd20813 MNXM13488 (1aalpha,2beta,3alpha,11calpha)-1a,2,3,11c-Tetrahydro-6,11-dimethylbenzo[6,7]phenanthro[3,4-b]oxirene-2,3-diol (1aalpha,2beta,3alpha,11calpha)-1a,2,3,11c-Tetrahydro-6,11-dimethylbenzo[6,7]phenanthro[3,4-b]oxirene-2,3-diol C20H18O3 306 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1[C@H]2O[C@H]2c2c([C@@H]1O)ccc1c2c(C)c2ccccc2c1C SZIWZGXOWBSPTO-ZGXWSNOMSA-N HMDB62223 82558 InChI=1S/C20H18O3/c1-9-11-5-3-4-6-12(11)10(2)15-13(9)7-8-14-16(15)19-20(23-19)18(22)17(14)21/h3-8,17-22H,1-2H3/t17-,18+,19-,20+/m0/s1 C19559 cpd20814 MNXM87428 Toluene diisocyanates Toluene diisocyanates C9H6N2O2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C19560 cpd20815 MNXM10421 7-Hydroxymethyl-12-methylbenz[a]anthracene 7-Hydroxymethyl-12-methylbenz[a]anthracene C20H16O 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3 JCBBZYDVQJQMMB-UHFFFAOYSA-N HMDB60419 82559 InChI=1S/C20H16O/c1-13-15-7-4-5-9-17(15)19(12-21)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11,21H,12H2,1H3 C19561 cpd20816 MNXM15042 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate C20H15O4S 352 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Cc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)[O-] WYUDBEMLROEPHR-UHFFFAOYSA-M HMDB60420 82560 InChI=1S/C20H16O4S/c1-13-15-7-4-5-9-17(15)19(12-24-25(21,22)23)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11H,12H2,1H3,(H,21,22,23)/p-1 C19562 cpd20817 MNXM10162 4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone 4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone C10H13N3O3 223 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCN(CCCC(=O)c1cccnc1)N=O DADWKWOJOMSGPK-UHFFFAOYSA-N HMDB62382 82561 InChI=1S/C10H13N3O3/c14-8-13(12-16)6-2-4-10(15)9-3-1-5-11-7-9/h1,3,5,7,14H,2,4,6,8H2 C19563 cpd20818 MNXM10159 4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone 4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone C9H11N3O2 193 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O/N=N/CCCC(=O)c1cccnc1 NCSVUFYZLCBFKE-UHFFFAOYSA-N HMDB62376 82562 InChI=1S/C9H11N3O2/c13-9(4-2-6-11-12-14)8-3-1-5-10-7-8/h1,3,5,7H,2,4,6H2,(H,11,14) C19564 cpd20819 MNXM10188 4-Hydroxy-1-(3-pyridinyl)-1-butanone 4-Hydroxy-1-(3-pyridinyl)-1-butanone C9H11NO2 165 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCCCC(=O)c1cccnc1 KTXUGZHJVRHQGP-UHFFFAOYSA-N HMDB62402 82563 InChI=1S/C9H11NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,11H,2,4,6H2 C19565 cpd20820 MNXM10190 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone C10H13N3O3 223 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=NN([CH](CCC(=O)c1cccnc1)O)C UIPLZNGNFRQXQE-UHFFFAOYSA-N HMDB62404 82564 InChI=1S/C10H13N3O3/c1-13(12-16)10(15)5-4-9(14)8-3-2-6-11-7-8/h2-3,6-7,10,15H,4-5H2,1H3 C19566 cpd20821 MNXM10233 4-Oxo-1-(3-pyridyl)-1-butanone 4-Oxo-1-(3-pyridyl)-1-butanone C9H9NO2 163 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CCCC(=O)c1cccnc1 CFONOJVUTZAMCB-UHFFFAOYSA-N HMDB62406 66879 InChI=1S/C9H9NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5-7H,2,4H2 C19567 CPD-14100 cpd20822 MNXM12406 N-nitrosomethanamine N-nitrosomethanamine CH4N2O 60 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/N=N/O CIJBKNZDKBKMFU-UHFFFAOYSA-N HMDB62508 82565 InChI=1S/CH4N2O/c1-2-3-4/h1H3,(H,2,4) C19568;C20306 cpd20823 MNXM97045 3-Succinoylpyridine 3-Succinoylpyridine C9H8NO3 179 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCC(=O)c1cccnc1 JGSUNMCABQUBOY-UHFFFAOYSA-M HMDB00992 66942;66951 InChI=1S/C9H9NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,12,13)/p-1 C19569 CPD-14094 cpd20824 MNXM155892 Ethyl tellurac Ethyl tellurac C20H40N4S8Te 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCN(C(=S)[S-])CC.CCN(C(=S)[S-])CC.CCN(C(=S)[S-])CC.CCN(C(=S)[S-])CC.[TeH2] NIOPGADRXCTGRC-UHFFFAOYSA-J 82566 InChI=1S/4C5H11NS2.Te/c4*1-3-6(4-2)5(7)8;/h4*3-4H2,1-2H3,(H,7,8);/q;;;;+4/p-4 C19570 cpd20825 MNXM77708 Polymethylene polyphenyl isocyanate Polymethylene polyphenyl isocyanate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 82567 C19571 cpd20826 MNXM725429 Silica Silica O2Si 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null VYPSYNLAJGMNEJ-UHFFFAOYSA-N HMDB35659 30563 InChI=1S/O2Si/c1-3-2 C19572 cpd20827 MNXM161304 Styrene-acrylonitrile copolymer Styrene-acrylonitrile copolymer C11H11N 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=Cc1ccccc1.C=CC#N SCUZVMOVTVSBLE-UHFFFAOYSA-N 82568 InChI=1S/C8H8.C3H3N/c1-2-8-6-4-3-5-7-8;1-2-3-4/h2-7H,1H2;2H,1H2 C19573 cpd20828 MNXM4356 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol C10H15N3O2 209 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=NN(CCC[CH](c1cccnc1)O)C OGRXKBUCZFFSTL-UHFFFAOYSA-N HMDB41809 82569 InChI=1S/C10H15N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8,10,14H,3,5,7H2,1H3 C19574 cpd20829 MNXM725448 Styrene-butadiene copolymer Styrene-butadiene copolymer C12H14 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=Cc1ccccc1.C=CC=C MTAZNLWOLGHBHU-UHFFFAOYSA-N 82570 InChI=1S/C8H8.C4H6/c1-2-8-6-4-3-5-7-8;1-3-4-2/h2-7H,1H2;3-4H,1-2H2 C19575 cpd20830 MNXM89340 Zeolites Zeolites null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 48729 C19576 cpd20831 MNXM9556 1-(Methylnitrosoamino)-4-(3-pyridinyl)-1,4-butanediol 1-(Methylnitrosoamino)-4-(3-pyridinyl)-1,4-butanediol C10H15N3O3 225 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=NN([CH](CC[CH](c1cccnc1)O)O)C ZDEMEBJTHIDHSF-UHFFFAOYSA-N 82571 InChI=1S/C10H15N3O3/c1-13(12-16)10(15)5-4-9(14)8-3-2-6-11-7-8/h2-3,6-7,9-10,14-15H,4-5H2,1H3 C19577 cpd20832 MNXM10286 5-(3-Pyridyl)-2-hydroxytetrahydrofuran 5-(3-Pyridyl)-2-hydroxytetrahydrofuran C9H11NO2 165 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1CC[CH](O1)c1cccnc1 LHGVLZHIYVKZBT-UHFFFAOYSA-N HMDB62407 82572 InChI=1S/C9H11NO2/c11-9-4-3-8(12-9)7-2-1-5-10-6-7/h1-2,5-6,8-9,11H,3-4H2 C19578 cpd20833 MNXM6881 gamma-Hydroxy-3-pyridinebutanoate gamma-Hydroxy-3-pyridinebutanoate C9H10NO3 181 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[CH](c1cccnc1)O STZOZPPVGWNSMC-UHFFFAOYSA-M HMDB01119 82573 InChI=1S/C9H11NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6,8,11H,3-4H2,(H,12,13)/p-1 C19579 CPD-3193 cpd20834 MNXM10645 alpha-[3-[(Hydroxymethyl)nitrosoamino]propyl]-3-pyridinemethanol alpha-[3-[(Hydroxymethyl)nitrosoamino]propyl]-3-pyridinemethanol C10H15N3O3 225 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCN(CCC[CH](c1cccnc1)O)N=O UNFLQLWCJOTOPA-UHFFFAOYSA-N HMDB62444 82574 InChI=1S/C10H15N3O3/c14-8-13(12-16)6-2-4-10(15)9-3-1-5-11-7-9/h1,3,5,7,10,14-15H,2,4,6,8H2 C19580 cpd20835 MNXM10644 alpha-[3-(Nitrosoamino)propyl]-3-pyridinemethanol alpha-[3-(Nitrosoamino)propyl]-3-pyridinemethanol C9H13N3O2 195 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O/N=N/CCC[CH](c1cccnc1)O QCCXEQGBFPINIY-UHFFFAOYSA-N HMDB62443 82575 InChI=1S/C9H13N3O2/c13-9(4-2-6-11-12-14)8-3-1-5-10-7-8/h1,3,5,7,9,13H,2,4,6H2,(H,11,14) C19581 cpd20836 MNXM9553 1-(3-Pyridinyl)-1,4-butanediol 1-(3-Pyridinyl)-1,4-butanediol C9H13NO2 167 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCCC[CH](c1cccnc1)O RGJHRVMTLGLFPX-UHFFFAOYSA-N HMDB62266 82576 InChI=1S/C9H13NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9,11-12H,2,4,6H2 C19582 cpd20837 MNXM54067 Fusarenone X Fusarenone X C17H22O8 354 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@]12[C@@H](C[CH](C(=O)C1=O)C)O[C@H]1[C@@]3([C@]2(C)[C@H](OC(=O)C)[C@H]1O)CO3 XGCUCFKWVIWWNW-UWKSZNKUSA-N 82577 InChI=1S/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3/t9-,11-,12-,13-,14-,15-,16-,17-/m1/s1 C19583 cpd20838 MNXM40392 Aflatoxicol Aflatoxicol C17H14O6 314 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc2O[C@@H]3[C@H](c2c2c1c1CC[CH](c1c(=O)o2)O)C=CO3 WYIWLDSPNDMZIT-HCHDMBJTSA-N 82578 InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8-9,17-18H,2-3H2,1H3/t8-,9?,17+/m0/s1 C19584 cpd20839 MNXM15767 Aflatoxin Q1 Aflatoxin Q1 C17H12O7 328 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](O)CC(=O)c1c(=O)o2)C=CO3 GYNOTJLCULOEIM-XKRJZGAWSA-N HMDB30753 5423660 78582 InChI=1S/C17H12O7/c1-21-9-5-10-11(6-2-3-22-17(6)23-10)15-14(9)12-7(18)4-8(19)13(12)16(20)24-15/h2-3,5-7,17-18H,4H2,1H3/t6-,7-,17+/m0/s1 C19585 cpd20840 MNXM8257 Aflatoxin B1-exo-8,9-epoxide Aflatoxin B1-exo-8,9-epoxide C17H12O7 328 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)[C@@H]1[C@H](O3)O1 KHBXRZGALJGBPA-IRWJRLHMSA-N HMDB06558 156523;159211;5423619 30725 InChI=1S/C17H12O7/c1-20-7-4-8-11(12-14-17(23-14)24-16(12)21-8)13-10(7)5-2-3-6(18)9(5)15(19)22-13/h4,12,14,16-17H,2-3H2,1H3/t12-,14-,16+,17+/m1/s1 C19586 cpd20841 MNXM40401 Aflatoxin P1 Aflatoxin P1 C16H9O6 298 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1CCc2c1c(=O)oc1c2c([O-])cc2c1[C@@H]1C=CO[C@@H]1O2 NRCXNPKDOMYPPJ-HYORBCNSSA-M HMDB35914 82579 InChI=1S/C16H10O6/c17-8-2-1-6-11-9(18)5-10-13(7-3-4-20-16(7)21-10)14(11)22-15(19)12(6)8/h3-5,7,16,18H,1-2H2/p-1/t7-,16+/m0/s1 C19587 cpd20842 MNXM164503 Aflatoxin B1 diol Aflatoxin B1 diol C17H14O8 346 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)[C@H]([C@@H](O3)O)O JRZBEIPOZPNWID-KFZJALRRSA-N HMDB60430 82580 InChI=1S/C17H14O8/c1-22-7-4-8-11(12-13(19)16(21)25-17(12)23-8)14-10(7)5-2-3-6(18)9(5)15(20)24-14/h4,12-13,16-17,19,21H,2-3H2,1H3/t12-,13-,16-,17+/m1/s1 C19588 cpd20843 MNXM40396 Aflatoxin B1 dialdehyde Aflatoxin B1 dialdehyde C17H14O8 346 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[C@H](c1c(O)cc(c2c1oc(=O)c1c2CCC1=O)OC)[C@H](C=O)O MTRNKJQPSSVUEH-UHFFFAOYSA-M 5423727 133967;53107 InChI=1S/C16H12O9/c1-23-10-2-8(19)11(6(3-17)9(20)4-18)14-12(10)7-5-24-15(21)13(7)16(22)25-14/h2-4,6,9,19-20H,5H2,1H3/p-1 C19589 cpd20844 MNXM10359 6-[2,3-Dihydroxy-1-(hydroxymethyl)propyl]-1,2-dihydro-7-hydroxy-9-methoxy-cyclopenta[c][1]benzopyran-3,4-dione 6-[2,3-Dihydroxy-1-(hydroxymethyl)propyl]-1,2-dihydro-7-hydroxy-9-methoxy-cyclopenta[c][1]benzopyran-3,4-dione C17H18O8 350 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH](c1c(O)cc(c2c1oc(=O)c1c2CCC1=O)OC)[CH](CO)O OKGOPKLFGPTQFQ-UHFFFAOYSA-N HMDB62427 5423729 53108;78575;82581 InChI=1S/C17H18O8/c1-24-12-4-10(21)13(8(5-18)11(22)6-19)16-15(12)7-2-3-9(20)14(7)17(23)25-16/h4,8,11,18-19,21-22H,2-3,5-6H2,1H3 C19590 cpd20845 MNXM9522 1,2,3,4-Tetrahydro-alpha,7-dihydroxy-beta-(hydroxymethyl)-9-methoxy-3,4-dioxocyclopenta[c][1]benzopyran-6-propanal 1,2,3,4-Tetrahydro-alpha,7-dihydroxy-beta-(hydroxymethyl)-9-methoxy-3,4-dioxocyclopenta[c][1]benzopyran-6-propanal C17H16O8 348 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH](c1c(O)cc(c2c1oc(=O)c1c2CCC1=O)OC)[CH](C=O)O XSQLDUBMTHWWOR-UHFFFAOYSA-M 82582 InChI=1S/C17H16O8/c1-24-12-4-10(21)13(8(5-18)11(22)6-19)16-15(12)7-2-3-9(20)14(7)17(23)25-16/h4,6,8,11,18,21-22H,2-3,5H2,1H3/p-1 C19591 cpd20846 MNXM10642 alpha-(1,2-Dihydroxyethyl)-1,2,3,4-tetrahydro-7-hydroxy-9-methoxy-3,4-dioxocyclopenta[c][1]benzopyran-6-acetaldehyde alpha-(1,2-Dihydroxyethyl)-1,2,3,4-tetrahydro-7-hydroxy-9-methoxy-3,4-dioxocyclopenta[c][1]benzopyran-6-acetaldehyde C17H16O8 348 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[CH](c1c(O)cc(c2c1oc(=O)c1c2CCC1=O)OC)[CH](CO)O PRZJYJAOZVCBCB-UHFFFAOYSA-M HMDB62442 82583 InChI=1S/C17H16O8/c1-24-12-4-10(21)13(8(5-18)11(22)6-19)16-15(12)7-2-3-9(20)14(7)17(23)25-16/h4-5,8,11,19,21-22H,2-3,6H2,1H3/p-1 C19592 cpd20847 MNXM15768 Aflatoxin-M1-8,9-epoxide Aflatoxin-M1-8,9-epoxide C17H12O8 344 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc2O[C@@H]3[C@@](c2c2c1c1CCC(=O)c1c(=O)o2)(O)[C@@H]1[C@H](O3)O1 XRWIIRKFSUFIPZ-HJWJTTGWSA-N 5423657 78577;82584 InChI=1S/C17H12O8/c1-21-7-4-8-11(17(20)13-15(24-13)25-16(17)22-8)12-10(7)5-2-3-6(18)9(5)14(19)23-12/h4,13,15-16,20H,2-3H2,1H3/t13-,15-,16-,17-/m0/s1 C19594 cpd20848 MNXM15762 Aflatoxin B1-endo-8,9-epoxide Aflatoxin B1-endo-8,9-epoxide C17H12O7 328 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)[C@H]1[C@@H](O3)O1 KHBXRZGALJGBPA-NQZOLGFYSA-N 5423663 78586;82585 InChI=1S/C17H12O7/c1-20-7-4-8-11(12-14-17(23-14)24-16(12)21-8)13-10(7)5-2-3-6(18)9(5)15(19)22-13/h4,12,14,16-17H,2-3H2,1H3/t12-,14+,16+,17-/m1/s1 C19595 cpd20849 MNXM60215 Lipooligosaccharide Lipooligosaccharide null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 35371;25053;25060 C06706;C19596 cpd20850 MNXM14303 2-Nitrotoluene 2-Nitrotoluene C7H7NO2 137 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1ccccc1C PLAZTCDQAHEYBI-UHFFFAOYSA-N 33098 InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3 C19597 2-NITROTOLUENE cpd20851 MNXM77793 Polyurethane foam Polyurethane foam null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 82586 C19598 cpd20852 MNXM161131 Sodium diethyldithiocarbamate Sodium diethyldithiocarbamate C5H10NNaS2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCN(C(=S)[S-])CC.[Na] IOEJYZSZYUROLN-UHFFFAOYSA-M 82587 InChI=1S/C5H11NS2.Na/c1-3-6(4-2)5(7)8;/h3-4H2,1-2H3,(H,7,8);/q;+1/p-1 C19599 cpd20853 MNXM45243 Calcium salicylate Calcium salicylate C14H10CaO6 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(c1ccccc1O)O[Ca]OC(=O)c1ccccc1O InChI=1S/C14H12O6.Ca/c2*8-6-4-2-1-3-5(6)7(9)10;/h2*1-4,8H,(H,9,10); C19600 cpd20854 MNXM683566 Theobromine, calcium salt Theobromine, calcium salt C14H16CaN8O4 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cn1cnc2c1c(=O)[nH]c(=O)n2C.Cn1cnc2c1c(=O)[nH]c(=O)n2C.[Ca] InChI=1S/C14H16N8O4.Ca.H2/c2*1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;;;/h2*3H,1-2H3,(H,9,12,13);;; C19601 cpd20855 MNXM14691 4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone 4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone C10H13N3O3 223 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=NN(CCCC(=O)c1cccn(=O)c1)C KRRWRVSPMYAJPF-UHFFFAOYSA-N HMDB62375 82588 InChI=1S/C10H13N3O3/c1-12(11-15)6-3-5-10(14)9-4-2-7-13(16)8-9/h2,4,7-8H,3,5-6H2,1H3 C19602 cpd20856 MNXM14693 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol C10H15N3O3 225 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=NN(CCC[CH](c1cccn(=O)c1)O)C DKBKTKUNVONEGX-UHFFFAOYSA-N HMDB41953 82589 InChI=1S/C10H15N3O3/c1-12(11-15)6-3-5-10(14)9-4-2-7-13(16)8-9/h2,4,7-8,10,14H,3,5-6H2,1H3 C19603 cpd20857 MNXM10395 7,12-Dimethylbenz[a]anthracene 5,6-oxide 7,12-Dimethylbenz[a]anthracene 5,6-oxide C20H16O 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1c2[CH]3O[CH]3c3c(c2c(c2c1cccc2)C)cccc3 HVGNLIKFFBYBQM-UHFFFAOYSA-N HMDB60422 82590 InChI=1S/C20H16O/c1-11-13-7-3-4-8-14(13)12(2)18-17(11)15-9-5-6-10-16(15)19-20(18)21-19/h3-10,19-20H,1-2H3 C19604 cpd20858 MNXM14692 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide C16H22N3O8 385 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=NN(CCC[CH](c1cccnc1)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O)C KNPUXTWHFSLCDT-BBYIEOQPSA-M HMDB60383 82591 InChI=1S/C16H23N3O8/c1-19(18-25)7-3-5-10(9-4-2-6-17-8-9)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h2,4,6,8,10-14,16,20-22H,3,5,7H2,1H3,(H,23,24)/p-1/t10?,11-,12-,13+,14-,16+/m0/s1 C19605 cpd20859 MNXM19914 NNAL-N-glucuronide NNAL-N-glucuronide C16H23N3O8 385 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=NN(CCC[CH](c1ccc[n+](c1)[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O)O)C VSVYJUYJFLYYSI-UKOUFMKDSA-N HMDB60498 82592 InChI=1S/C16H23N3O8/c1-18(17-26)6-3-5-10(20)9-4-2-7-19(8-9)15-13(23)11(21)12(22)14(27-15)16(24)25/h2,4,7-8,10-15,20-23H,3,5-6H2,1H3/t10?,11-,12-,13+,14-,15+/m0/s1 C19606 cpd20860 MNXM22124 trans-5,6-Dihydro-5,6-dihydroxy-7,12-dimethylbenz[a]anthracene trans-5,6-Dihydro-5,6-dihydroxy-7,12-dimethylbenz[a]anthracene C20H18O2 290 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1c2ccccc2c2c([C@@H]1O)c(C)c1c(c2C)cccc1 SGVWCDYKBWRHKJ-PMACEKPBSA-N HMDB60519 82593 InChI=1S/C20H18O2/c1-11-13-7-3-4-8-14(13)12(2)18-17(11)15-9-5-6-10-16(15)19(21)20(18)22/h3-10,19-22H,1-2H3/t19-,20-/m0/s1 C19607 cpd20861 MNXM17644 Ferritin Ferritin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 82594 C19608 cpd20862 MNXM3673 Nickel(2+) Nickel(2+) Ni 59 ModelSEED 2 1 1 cpd00244 0 10000000 10000000 null null null [Ni+2] VEQPNABPJHWNSG-UHFFFAOYSA-N HMDB02457 49786;25517;49785 InChI=1S/Ni/q+2 C19609 ni2 NI+2 cpd20863 MNXM2255 Manganese(2+) Manganese(2+) Mn 55 ModelSEED 2 1 1 cpd00030 0 10000000 10000000 null null null [Mn+2] WAEMQWOKJMHJLA-UHFFFAOYSA-N HMDB01333 1981162;29418 29035;21435;25156;49749 InChI=1S/Mn/q+2 C19610 mn2 MN+2 cpd20864 MNXM3654 Manganese(3+) Manganese(3+) Mn 55 ModelSEED 3 1 0 null 0 10000000 10000000 null null null [Mn+3] MMIPFLVOWGHZQD-UHFFFAOYSA-N 29041;13383;21436;25157;49743 InChI=1S/Mn/q+3 C19611 MN+3 cpd20865 MNXM47656 Coriose Coriose C7H14O7 210 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@H](C(=O)[C@@H](CO)O)O)O)O INYHXAFWZQXELF-FNKGTGPASA-N InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-5,7-12,14H,1-2H2/t3-,4-,5-,7-/m1/s1 C19612 cpd20866 MNXM58578 Juvenile hormone I Juvenile hormone I C18H30O3 294 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC/C(=C\CC/C(=C/C(=O)OC)/C)/CC[C@H]1O[C@@]1(C)CC RQIDGZHMTWSMMC-TZNPKLQUSA-N 83641;24938 InChI=1S/C18H30O3/c1-6-15(11-12-16-18(4,7-2)21-16)10-8-9-14(3)13-17(19)20-5/h10,13,16H,6-9,11-12H2,1-5H3/b14-13+,15-10+/t16-,18+/m1/s1 C19613 CPD-17897 cpd20867 MNXM6648 16-Oxo-palmitate 16-Oxo-palmitate C16H29O3 270 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=CCCCCCCCCCCCCCCC(=O)[O-] NKVUEIHJDGURIA-UHFFFAOYSA-M InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h15H,1-14H2,(H,18,19)/p-1 C19614 CPD-10512 cpd20868 MNXM11807 Hexadecanedioate Hexadecanedioate C16H28O4 286 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCCCCCCCCCCCCCC(=O)[O-] QQHJDPROMQRDLA-UHFFFAOYSA-L HMDB00672 73722;76276 InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)/p-2 C19615 CPD-10511 cpd20869 MNXM5428 18-Hydroxyoleate 18-Hydroxyoleate C18H33O3 298 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OCCCCCCCC/C=C\CCCCCCCC(=O)[O-] LQUHZVLTTWMBTO-UPHRSURJSA-M 78424;79312 InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)/p-1/b2-1- C19616 18-HYDROXYOLEATE cpd20870 MNXM6651 18-Oxooleate 18-Oxooleate C18H31O3 296 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=CCCCCCCC/C=C\CCCCCCCC(=O)[O-] SNOSCANYFCXCGY-UPHRSURJSA-M 133357 InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,17H,3-16H2,(H,20,21)/p-1/b2-1- C19617 18-OXOOLEATE cpd20871 MNXM12511 Octadec-9-ene-1,18-dioic-acid Octadec-9-ene-1,18-dioic-acid C18H30O4 312 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCCCCCC/C=C\CCCCCCCC(=O)[O-] SBLKVIQSIHEQOF-UPHRSURJSA-L InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)/p-2/b2-1- C19618 OCTADEC-9-ENE-118-DIOIC-ACID cpd20872 MNXM4888 (+)-Germacrene D (+)-Germacrene D C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CCCC(=C)C=C[C@H](CC1)C(C)C GAIBLDCXCZKKJE-RGZOGPIRSA-N 49045;49046 InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+/t15-/m1/s1 C19619 CPD-9370 cpd20873 MNXM5585 9,10-Epoxy-18-hydroxystearate 9,10-Epoxy-18-hydroxystearate C18H33O4 314 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OCCCCCCCC[CH]1O[CH]1CCCCCCCC(=O)[O-] ITTPZDMHCNGAGQ-UHFFFAOYSA-M 133381;134194 InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/p-1 C19620 910-EPOXY-18-HYDROXYSTEARATE cpd20874 MNXM6981 9,10,18-Trihydroxystearate 9,10,18-Trihydroxystearate C18H35O5 332 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OCCCCCCCC[CH]([CH](CCCCCCCC(=O)[O-])O)O OISFHODBOQNZAG-UHFFFAOYSA-M HMDB34295 133325 InChI=1S/C18H36O5/c19-15-11-7-2-1-4-8-12-16(20)17(21)13-9-5-3-6-10-14-18(22)23/h16-17,19-21H,1-15H2,(H,22,23)/p-1 C19621 91018-TRIHYDROXYSTEARATE cpd20875 MNXM147888 9,10-Dihydroxystearate 9,10-Dihydroxystearate C18H35O4 316 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCC[CH]([CH](CCCCCCCC(=O)[O-])O)O VACHUYIREGFMSP-UHFFFAOYSA-M 28724;20815;2329;85197;20816 InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/p-1 C08314;C19622 cpd20876 MNXM6761 22-Hydroxydocosanoate 22-Hydroxydocosanoate C22H43O3 356 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] IBPVZXPSTLXWCG-UHFFFAOYSA-M 76304;76322 InChI=1S/C22H44O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h23H,1-21H2,(H,24,25)/p-1 C19623 CPD-7838 cpd20877 MNXM6762 22-Oxo-docosanoate 22-Oxo-docosanoate C22H41O3 354 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=CCCCCCCCCCCCCCCCCCCCCC(=O)[O-] PYBWSGBQPKXKOQ-UHFFFAOYSA-M 76298;76318 InChI=1S/C22H42O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h21H,1-20H2,(H,24,25)/p-1 C19624 CPD-13098 cpd20878 MNXM11428 Docosanedioate Docosanedioate C22H40O4 370 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCCCCCCCCCCCCCCCCCCCC(=O)[O-] DGXRZJSPDXZJFG-UHFFFAOYSA-L 76299;76319 InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26)/p-2 C19625 CPD-13101 cpd20879 MNXM17299 Diketone Diketone null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 6786179 46640 C19630 cpd20880 MNXM8191 6-Hydroxy-3-succinoylpyridine 6-Hydroxy-3-succinoylpyridine C9H8NO4 195 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCC(=O)c1ccc(=O)[nH]c1 OMAJIMAYOJBLJF-UHFFFAOYSA-M 66893;66946 InChI=1S/C9H9NO4/c11-7(2-4-9(13)14)6-1-3-8(12)10-5-6/h1,3,5H,2,4H2,(H,10,12)(H,13,14)/p-1 C19631 CPD-14096 cpd20881 MNXM4631 Kojibiose Kojibiose C12H22O11 342 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O PZDOWFGHCNHPQD-OQPGPFOOSA-N HMDB11742 33020;11480;30995;58653 InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9-,10+,11-,12+/m1/s1 C15548;C19632 CPD-16569 cpd20882 MNXM531660 Maltulose Maltulose C12H22O11 342 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H](C(=O)CO)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O JCQLYHFGKNRPGE-HFZVAGMNSA-N HMDB29919 79286 InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6-,7+,8-,9-,10+,11-,12-/m1/s1 C19633 cpd20883 MNXM61340 Melibiulose Melibiulose C12H22O11 342 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC(=O)[C@H]([C@@H]([C@@H](CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O)O RJPPRBMGVWEZRR-IYDDCBTQSA-N InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h5-14,16-21H,1-3H2/t5-,6-,7-,8-,9+,10+,11-,12+/m1/s1 C19634 cpd20884 MNXM81626 Scillabiose Scillabiose C12H22O10 326 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[C@@H]([C@@H]([C@H]([C@@H](O)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O XAVVYCXXDSHXNS-ULUQPUQLSA-N InChI=1S/C12H22O10/c1-4(15)11(7(17)5(16)2-13)22-12-10(20)9(19)8(18)6(3-14)21-12/h2,4-12,14-20H,3H2,1H3/t4-,5-,6+,7-,8+,9-,10+,11-,12-/m0/s1 C19635 cpd20885 MNXM161984 Turanose Turanose C12H22O11 342 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O RULSWEULPANCDV-PIXUTMIVSA-N HMDB11740 32528 InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4,6-16,18-21H,1-3H2/t4-,6-,7-,8-,9+,10-,11-,12-/m1/s1 C19636 cpd20886 MNXM47490 Coenzyme M Coenzyme M C4H8O6S4 282 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)CCSSCCS(=O)(=O)[O-] BYUKOOOZTSTOOH-UHFFFAOYSA-L InChI=1S/C4H10O6S4/c5-13(6,7)3-1-11-12-2-4-14(8,9)10/h1-4H2,(H,5,6,7)(H,8,9,10)/p-2 C19637 cpd20887 MNXM38356 5alpha-Gonane 5alpha-Gonane C17H28 232 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C1CC[C@H]2[C@H](C1)CC[C@@H]1[C@@H]2CC[C@H]2[C@H]1CCC2 UACIBCPNAKBWHX-YTLBIWTGSA-N 35525 InChI=1S/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2/t12-,13+,14+,15-,16-,17+/m1/s1 C19638 cpd20888 MNXM55549 Gonane Gonane C17H28 232 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C1CC[C@H]2[CH](C1)CC[C@@H]1[C@@H]2CC[C@H]2[C@H]1CCC2 UACIBCPNAKBWHX-CTBOZYAPSA-N 35528 InChI=1S/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2/t12?,13-,14-,15+,16+,17-/m0/s1 C19639 cpd20889 MNXM38395 5beta-Gonane 5beta-Gonane C17H28 232 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C1CC[C@H]2[C@@H](C1)CC[C@@H]1[C@@H]2CC[C@H]2[C@H]1CCC2 UACIBCPNAKBWHX-ROIMOXLHSA-N 35527 InChI=1S/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2/t12-,13-,14-,15+,16+,17-/m0/s1 C19640 cpd20890 MNXM52629 Estrane Estrane C18H30 246 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@]12CCC[C@H]2[C@H]2[C@H](CC1)[C@H]1CCCC[CH]1CC2 GRXPVLPQNMUNNX-MHJRRCNVSA-N 23966 InChI=1S/C18H30/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h13-17H,2-12H2,1H3/t13?,14-,15+,16+,17-,18-/m0/s1 C19641 cpd20891 MNXM38379 5beta-Cholanic acid 5beta-Cholanic acid C24H39O2 360 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCCC2)C RPKLZQLYODPWTM-LVVAJZGHSA-M 36238 InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/p-1/t16-,17+,18+,19-,20+,21+,23+,24-/m1/s1 C19642 cpd20892 MNXM81629 Scillarenin Scillarenin C24H32O4 384 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@]2(C(=C1)CC[CH]1[CH]2CC[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C OVUOVMIMOCJILI-KFZANIOBSA-N 38248 InChI=1S/C24H32O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,13-14,17-20,25,27H,4-5,7-12H2,1-2H3/t17-,18+,19-,20+,22-,23+,24-/m0/s1 C19643 cpd20893 MNXM682998 Stigmastanol Stigmastanol C29H52O 416 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C LGJMUZUPVCAVPU-HRJGVYIJSA-N HMDB00494 89400 InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1 C19644 cpd20894 MNXM90227 Aglycon Aglycon null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C19645 cpd20895 MNXM166849 Acceptor beta-D-glucuronoside Acceptor beta-D-glucuronoside C6H8O6R 176.124 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null 132367 C19646 cpd20896 MNXM79626 Pseudotigogenin Pseudotigogenin C27H44O3 416 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](CCC1=C(C)[C@H]2[C@@H](O1)C[C@@H]1[C@]2(C)CC[C@H]2[C@H]1CC[C@@H]1[C@]2(C)CC[C@@H](C1)O)C IQDKIMJGXXRZGR-MEBFULDVSA-N InChI=1S/C27H44O3/c1-16(15-28)5-8-23-17(2)25-24(30-23)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16,18-22,24-25,28-29H,5-15H2,1-4H3/t16-,18+,19+,20-,21+,22+,24+,25+,26+,27+/m1/s1 C19648 cpd20897 MNXM79621 Pseudosarsasapogenin Pseudosarsasapogenin C27H44O3 416 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H](CCC1=C(C)[C@H]2[C@@H](O1)C[C@@H]1[C@]2(C)CC[C@H]2[CH]1CC[C@H]1[C@]2(C)CC[C@@H](C1)O)C IQDKIMJGXXRZGR-WZEVQZNYSA-N InChI=1S/C27H44O3/c1-16(15-28)5-8-23-17(2)25-24(30-23)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16,18-22,24-25,28-29H,5-15H2,1-4H3/t16-,18+,19-,20?,21-,22-,24-,25-,26-,27-/m0/s1 C19649 cpd20898 MNXM79625 Pseudosmilagenin Pseudosmilagenin C27H44O3 416 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](CCC1=C(C)[C@H]2[C@@H](O1)C[C@@H]1[C@]2(C)CC[C@H]2[C@H]1CC[C@H]1[C@]2(C)CC[C@@H](C1)O)C IQDKIMJGXXRZGR-HUEIYZRMSA-N InChI=1S/C27H44O3/c1-16(15-28)5-8-23-17(2)25-24(30-23)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16,18-22,24-25,28-29H,5-15H2,1-4H3/t16-,18-,19+,20-,21+,22+,24+,25+,26+,27+/m1/s1 C19650 cpd20899 MNXM511812 Ergostanol Ergostanol C28H50O 402 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC[C@@H](C(C)C)C)C)C)C ARYTXMNEANMLMU-OZEQXKMUSA-N InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20+,21-,22-,23-,24+,25-,26-,27-,28+/m0/s1 C19651 cpd20900 MNXM491305 alpha-Ergostenol alpha-Ergostenol C28H48O 400 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@]2([C@H](C1)CCC1=C3[C@@](CC[C@H]21)(C)[C@H](CC3)[C@@H](CC[C@@H](C(C)C)C)C)C AWYDNKRGSOPYQB-ZHYOCZQLSA-N InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-22,24,26,29H,7-17H2,1-6H3/t19-,20+,21-,22-,24+,26-,27-,28+/m0/s1 C19652 cpd20901 MNXM530961 Lumisterol Lumisterol C28H44O 396 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@@]2(C(=CC=C3[C@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C1)C DNVPQKQSNYMLRS-YAPGYIAOSA-N InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26+,27+,28+/m0/s1 C19653 LUMISTEROL cpd20902 MNXM54331 gamma-Sitosterol gamma-Sitosterol C29H50O 414 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C KZJWDPNRJALLNS-FBZNIEFRSA-N HMDB00649 132823 InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1 C19654 cpd20903 MNXM55560 Gorgosterol Gorgosterol C30H50O 426 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H]([C@H]2C[C@]2(C)[C@@H](C(C)C)C)C)C)C1)C YRPMZHRSQIFCLR-PVNJCSFGSA-N InChI=1S/C30H50O/c1-18(2)20(4)30(7)17-27(30)19(3)24-10-11-25-23-9-8-21-16-22(31)12-14-28(21,5)26(23)13-15-29(24,25)6/h8,18-20,22-27,31H,9-17H2,1-7H3/t19-,20+,22-,23-,24+,25-,26-,27+,28-,29+,30+/m0/s1 C19655 cpd20904 MNXM81527 Sarcoaldesterol A Sarcoaldesterol A C30H52O4 476 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H]1C[C@]1(C)[C@@H](C(C)C)C)C)C)C WIHVWOTVUSDCRF-LYBIKMEUSA-N InChI=1S/C30H52O4/c1-16(2)18(4)27(5)14-23(27)17(3)21-8-9-22-20-12-25(33)30(34)13-19(31)10-11-29(30,7)26(20)24(32)15-28(21,22)6/h16-26,31-34H,8-15H2,1-7H3/t17-,18+,19-,20-,21+,22-,23+,24+,25+,26+,27+,28+,29+,30-/m0/s1 C19656 cpd20905 MNXM39977 Acanthasterol Acanthasterol C30H50O 426 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@]2([C@H](C1)CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H]1C[C@]1(C)[C@@H](C(C)C)C)C)C)C BCSYINLZVJHZSJ-QZLDXEKESA-N InChI=1S/C30H50O/c1-18(2)20(4)30(7)17-27(30)19(3)24-10-11-25-23-9-8-21-16-22(31)12-14-28(21,5)26(23)13-15-29(24,25)6/h9,18-22,24-27,31H,8,10-17H2,1-7H3/t19-,20+,21-,22-,24+,25-,26-,27+,28-,29+,30+/m0/s1 C19657 cpd20906 MNXM45651 Cardanolide Cardanolide C23H36O2 344 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1OC[C@H](C1)[C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CC[CH]2[C@]1(C)CCCC2 AQARKTASOBROAE-OCYOQFCJSA-N 35543 InChI=1S/C23H36O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h15-20H,3-14H2,1-2H3/t15-,16?,17-,18+,19+,20-,22-,23+/m0/s1 C19658 cpd20907 MNXM38341 5alpha-Cholane 5alpha-Cholane C24H42 330 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCCC2)C QSHQKIURKJITMZ-VVVZRFTHSA-N 20642 InChI=1S/C24H42/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-15-23(18,3)22(19)14-16-24(20,21)4/h17-22H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22+,23+,24-/m1/s1 C19659 cpd20908 MNXM44891 Bufanolide Bufanolide C24H38O2 358 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@@H](CO1)[C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CC[CH]2[C@]1(C)CCCC2 PXOHOSHERMSUCD-YQMMVUDVSA-N 22934 InChI=1S/C24H38O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h16-21H,3-15H2,1-2H3/t16-,17?,18-,19+,20+,21-,23-,24+/m0/s1 C19660 cpd20909 MNXM46552 Cholestane Cholestane C27H48 372 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[CH]2[C@]1(C)CCCC2)C)C XIIAYQZJNBULGD-LDHZKLTISA-N 35516 InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21?,22+,23-,24+,25+,26+,27-/m1/s1 C19661 cpd20910 MNXM82633 Spirostan Spirostan C27H44O2 400 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[CH]3[C@]([C@H]1CC2)(C)CCCC3)C INLFWQCRAJUDCR-LHVCHFHMSA-N 26745 InChI=1S/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17?,18-,19?,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 C19662 cpd20911 MNXM54060 Furostan Furostan C27H46O 386 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(CC[CH]1O[C@@H]2[C@H]([C@@H]1C)[C@@]1([C@@H](C2)[C@@H]2CC[CH]3[C@]([C@H]2CC1)(C)CCCC3)C)C CTYOUOHIEXEYAW-ACOCQKODSA-N 24130 InChI=1S/C27H46O/c1-17(2)9-12-23-18(3)25-24(28-23)16-22-20-11-10-19-8-6-7-14-26(19,4)21(20)13-15-27(22,25)5/h17-25H,6-16H2,1-5H3/t18-,19?,20-,21+,22+,23?,24+,25+,26+,27+/m1/s1 C19663 cpd20912 MNXM52462 Ergostane Ergostane C28H50 386 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[CH]2[C@]1(C)CCCC2)C WAAWMJYYKITCGF-ADGVWNIHSA-N 35512 InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21+,22?,23-,24+,25-,26-,27-,28+/m0/s1 C19664 cpd20913 MNXM38339 5alpha-Campestane 5alpha-Campestane C28H50 386 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCCC2)C WAAWMJYYKITCGF-IOIYRQMXSA-N 20640 InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21-,22-,23+,24-,25+,26+,27+,28-/m1/s1 C19665 cpd20914 MNXM82778 Stigmastane Stigmastane C29H52 400 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[CH]2[C@]1(C)CCCC2)C GKBHKNPLNHLYHT-LWQAOISPSA-N 26773 InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22-,23?,24+,25-,26+,27+,28+,29-/m1/s1 C19666 cpd20915 MNXM38360 5alpha-Poriferastane 5alpha-Poriferastane C29H52 400 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCCC2)C GKBHKNPLNHLYHT-OHWAHKCESA-N 20655 InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22+,23-,24+,25-,26+,27+,28+,29-/m1/s1 C19667 cpd20916 MNXM55559 Gorgostane Gorgostane C30H52 412 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H]([C@H]1C[C@]1(C)[C@@H](C(C)C)C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[CH]2[C@]1(C)CCCC2 HMDSENZCYXUARJ-YTJYYLLXSA-N 24424 InChI=1S/C30H52/c1-19(2)21(4)30(7)18-27(30)20(3)24-13-14-25-23-12-11-22-10-8-9-16-28(22,5)26(23)15-17-29(24,25)6/h19-27H,8-18H2,1-7H3/t20-,21+,22?,23-,24+,25-,26-,27+,28-,29+,30+/m0/s1 C19668 cpd20917 MNXM4844 Thermospermine Thermospermine C10H30N4 202 ModelSEED 4 1 0 null 0 10000000 10000000 null null null [NH3+]CCC[NH2+]CCC[NH2+]CCCC[NH3+] DODDBCGMRAFLEB-UHFFFAOYSA-R 59564;59903 InChI=1S/C10H26N4/c11-5-1-2-7-13-9-4-10-14-8-3-6-12/h13-14H,1-12H2/p+4 C19669 CPD-11647 cpd20918 MNXM5250 Oleamide Oleamide C18H35NO 281 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)N FATBGEAMYMYZAF-KTKRTIGZSA-N HMDB02117 116314;42271 InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9- C19670 CPD6666-1 cpd20919 MNXM20148 Amicyanin Amicyanin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C19671 cpd20920 MNXM21526 Reduced amicyanin Reduced amicyanin null 10000000 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null C19672 Reduced-Amicyanins cpd20921 MNXM97130 Malonyl-CoA methyl ester Malonyl-CoA methyl ester C25H36N7O19P3S 867 ModelSEED -4 1 0 null 0 10000000 10000000 null null null COC(=O)CC(=O)S* CHQAJZULNPRMEN-FZEDXVDRSA-J 71242;71244 InChI=1S/C25H40N7O19P3S/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)46-3)10-48-54(44,45)51-53(42,43)47-9-13-19(50-52(39,40)41)18(36)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,18-,19-,20?,24-/m1/s1 malcoame CPD-12454 cpd20922 MNXM3247 D-Arabinitol 1-phosphate D-Arabinitol 1-phosphate C5H11O8P 232 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H](COP(=O)([O-])[O-])O)O)O VJDOAZKNBQCAGE-UOWFLXDJSA-L 28455;21227;51798;6176;58566 InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4-,5-/m1/s1 C19674 CPD-12079 cpd20923 MNXM3743 (R)-2,3-Dihydroxypropane-1-sulfonate (R)-2,3-Dihydroxypropane-1-sulfonate C3H7O5S 156 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H](CS(=O)(=O)[O-])O YPFUJZAAZJXMIP-GSVOUGTGSA-M 60996;60997 InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/p-1/t3-/m1/s1 C19675 CPD-12692 cpd20924 MNXM1831 Germacra-1(10),4,11(13)-trien-12-ol Germacra-1(10),4,11(13)-trien-12-ol C15H24O 220 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC(=C)[C@H]1CC=C(C)CCC=C(CC1)C NDZJCEAHBZKIDU-KGSGWQTPSA-N 62090 InChI=1S/C15H24O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,15-16H,3-4,6-7,9-11H2,1-2H3/b12-5+,13-8+/t15-/m1/s1 C19676 CPD-9411 cpd20925 MNXM2678 Germacra-1(10),4,11(13)-trien-12-al Germacra-1(10),4,11(13)-trien-12-al C15H22O 218 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CC(=C)[C@H]1CC=C(C)CCC=C(CC1)C AXUADEXBLHHYAJ-KGSGWQTPSA-N 62091 InChI=1S/C15H22O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,11,15H,3-4,6-7,9-10H2,1-2H3/b12-5+,13-8+/t15-/m1/s1 C19677 CPD-9412 cpd20926 MNXM1830 Germacrene A acid Germacrene A acid C15H21O2 234 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC1=CC[C@@H](CCC(=CCC1)C)C(=C)C(=O)[O-] IBJVPIJUFFVDBS-JBMXZMKISA-M 61301;61305 InChI=1S/C15H22O2/c1-11-5-4-6-12(2)8-10-14(9-7-11)13(3)15(16)17/h5,8,14H,3-4,6-7,9-10H2,1-2H3,(H,16,17)/p-1/b11-5+,12-8+/t14-/m1/s1 C19678 CPD-9413 cpd20927 MNXM7489 L-Sorbosone L-Sorbosone C6H10O6 178 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]([C@H]([C@@H](C(=O)C=O)O)O)O DCNMIDLYWOTSGK-KVQBGUIXSA-N 48657 InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2/t4-,5+,6+/m0/s1 C19679 L-SORBOSONE cpd20928 MNXM2697 N,N-Dimethyl-4-nitrosoaniline N,N-Dimethyl-4-nitrosoaniline C8H10N2O 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=Nc1ccc(cc1)N(C)C CMEWLCATCRTSGF-UHFFFAOYSA-N 59990 InChI=1S/C8H10N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6H,1-2H3 C19680 CPD-12424 cpd20929 MNXM2616 4-(Hydroxylamino)-N,N-dimethylaniline 4-(Hydroxylamino)-N,N-dimethylaniline C8H12N2O 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ONc1ccc(cc1)N(C)C OQCYOHPVXHQWSI-UHFFFAOYSA-N 59991 InChI=1S/C8H12N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6,9,11H,1-2H3 C19681 CPD-12425 cpd20930 MNXM2649 3,4-Didehydroadipyl-CoA 3,4-Didehydroadipyl-CoA C27H37N7O19P3S 893 ModelSEED -5 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)C/C=C\CC(=O)[O-])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O VYSXESTVCZRDBA-LNGKRSAJSA-I 49179;58786 InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h3-4,13-15,20-22,26,39-40H,5-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/b4-3-/t15-,20-,21-,22+,26-/m1/s1 C19682 CIS-34-DEHYDROADIPYL-COA cpd20931 MNXM2507 3,4-Didehydroadipyl-CoA semialdehyde 3,4-Didehydroadipyl-CoA semialdehyde C27H38N7O18P3S 877 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=CC/C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O HTYJHFRYROLBDM-YINSCCIPSA-J 49180;58787 InChI=1S/C27H42N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,10,14-16,20-22,26,38-39H,5-9,11-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/b4-3-/t16-,20-,21-,22+,26-/m1/s1 C19683 CPD-12012 cpd20932 MNXM164079 2,3-Dihydro-2,3-dihydroxybenzoyl-CoA 2,3-Dihydro-2,3-dihydroxybenzoyl-CoA C28H38N7O19P3S 905 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)C1=CC=C[CH]([CH]1O)O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O FZYRZXMIVBMRTC-JKRHTJORSA-J 49178;58785 InChI=1S/C28H42N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(37)30-8-9-58-27(42)14-4-3-5-15(36)19(14)38)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-18-23(29)32-12-33-24(18)35/h3-5,12-13,15-16,19-22,26,36,38-40H,6-11H2,1-2H3,(H,30,37)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-4/t15?,16-,19?,20-,21-,22+,26-/m1/s1 cpd20933 MNXM4833 Sulfoacetyl-CoA Sulfoacetyl-CoA C23H33N7O20P3S2 889 ModelSEED -5 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)CS(=O)(=O)[O-])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O LFBBBBRKKCUFRH-GRFIIANRSA-I 61992;61994 InChI=1S/C23H38N7O20P3S2/c1-23(2,18(34)21(35)26-4-3-13(31)25-5-6-54-14(32)8-55(43,44)45)9-47-53(41,42)50-52(39,40)46-7-12-17(49-51(36,37)38)16(33)22(48-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,33-34H,3-9H2,1-2H3,(H,25,31)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)(H,43,44,45)/p-5/t12-,16-,17-,18+,22-/m1/s1 C19685 CPD-12645 cpd20934 MNXM4320 3-(1-Carboxyvinyloxy)anthranilate 3-(1-Carboxyvinyloxy)anthranilate C10H7NO5 223 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C=C(C(=O)[O-])Oc1cccc(c1N)C(=O)[O-] GGCPIKCAFSGNKM-UHFFFAOYSA-L 49194;58790 InChI=1S/C10H9NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4H,1,11H2,(H,12,13)(H,14,15)/p-2 C19686 CPD-9914 cpd20935 MNXM2206 7-Chloro-L-tryptophan 7-Chloro-L-tryptophan C11H11ClN2O2 238 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([NH3+])Cc1c[nH]c2c1cccc2Cl DMQFGLHRDFQKNR-VIFPVBQESA-N 47356;58713 InChI=1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m0/s1 C19687 CPD-11751 cpd20936 MNXM3466 2-Imino-3-(7-chloroindol-3-yl)propanoate 2-Imino-3-(7-chloroindol-3-yl)propanoate C11H8ClN2O2 236 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(=N)Cc1c[nH]c2c1cccc2Cl RZLZHCIMBPNTHP-UHFFFAOYSA-N 59194;59195;59887 InChI=1S/C11H9ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,13-14H,4H2,(H,15,16) C19688 CPD-11753 cpd20937 MNXM2376 Glutathione amide Glutathione amide C10H18N4O5S 306 ModelSEED 0 1 0 null 0 10000000 10000000 null null null SC[C@@H](C(=O)NCC(=O)N)NC(=O)CC[C@@H](C(=O)[O-])[NH3+] FBCIXVYKFFJYFT-WDSKDSINSA-N 59399;59895 InChI=1S/C10H18N4O5S/c11-5(10(18)19)1-2-8(16)14-6(4-20)9(17)13-3-7(12)15/h5-6,20H,1-4,11H2,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)/t5-,6-/m0/s1 C19689 CPD-6401 cpd20938 MNXM2526 Glutathione amide disulfide Glutathione amide disulfide C20H34N8O10S2 610 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(N[C@H](C(=O)NCC(=O)N)CSSC[C@@H](C(=O)NCC(=O)N)NC(=O)CC[C@@H](C(=O)[O-])[NH3+])CC[C@@H](C(=O)[O-])[NH3+] GHAQVXIUYDMOEB-BJDJZHNGSA-N 59403;59896 InChI=1S/C20H34N8O10S2/c21-9(19(35)36)1-3-15(31)27-11(17(33)25-5-13(23)29)7-39-40-8-12(18(34)26-6-14(24)30)28-16(32)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H2,23,29)(H2,24,30)(H,25,33)(H,26,34)(H,27,31)(H,28,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1 C19690 CPD-6402 cpd20939 MNXM4102 Farnesylcysteine Farnesylcysteine C18H31NO2S 325 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CSC[C@@H](C(=O)[O-])[NH3+])/CC/C=C(/CCC=C(C)C)\C SYSLNQMKLROGCL-BCYUYYMPSA-N HMDB11627 62141;62197 InChI=1S/C18H31NO2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-22-13-17(19)18(20)21/h7,9,11,17H,5-6,8,10,12-13,19H2,1-4H3,(H,20,21)/b15-9+,16-11+/t17-/m0/s1 C19691 CPD-12581 cpd20940 MNXM88174 Polysulfide Polysulfide null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null SSS KBMBVTRWEAAZEY-UHFFFAOYSA-N 29398;30609;50365 InChI=1S/H2S3/c1-3-2/h1-2H C19692 Polysulfides cpd20941 MNXM21493 Reactive Blue 5 Reactive Blue 5 C29H17ClN7O11S3 773 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)c1cc(Nc2ccc(c(c2)Nc2nc(Cl)nc(n2)Nc2cccc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])c2c(c1N)C(=O)c1c(C2=O)cccc1 NSDSIQGBHACTLY-UHFFFAOYSA-K 61311;61331 InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)/p-3 C19693 cpd20942 MNXM8485 D-Alanyl-(R)-lactate D-Alanyl-(R)-lactate C6H11NO4 161 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](OC(=O)[C@H]([NH3+])C)C QLYOONKPELZQGZ-QWWZWVQMSA-N 61163;61166 InChI=1S/C6H11NO4/c1-3(7)6(10)11-4(2)5(8)9/h3-4H,7H2,1-2H3,(H,8,9)/t3-,4-/m1/s1 C19694 CPD-12247 cpd20943 MNXM490864 [beta-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)]n [beta-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)]n C39H66N8O20 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]CCCC[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)NC(=O)CC[C@H](C(=O)[O-])NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]1[C@@H](NC(=O)C)[C@H](O)O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)CO)C)C JOINUXSTSJWDMM-LBOHFPEDSA-N 76535;76539 InChI=1S/C39H66N8O20/c1-15(32(55)43-17(3)36(59)60)42-35(58)21(9-7-8-12-40)46-25(52)11-10-22(37(61)62)47-33(56)16(2)41-34(57)18(4)64-31-27(45-20(6)51)38(63)65-24(14-49)30(31)67-39-26(44-19(5)50)29(54)28(53)23(13-48)66-39/h15-18,21-24,26-31,38-39,48-49,53-54,63H,7-14,40H2,1-6H3,(H,41,57)(H,42,58)(H,43,55)(H,44,50)(H,45,51)(H,46,52)(H,47,56)(H,59,60)(H,61,62)/t15-,16+,17-,18-,21+,22-,23-,24-,26-,27-,28-,29-,30-,31-,38-,39+/m1/s1 C19695 cpd20944 MNXM15165 [beta-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-6-N-(beta-D-Asp)-L-Lys-D-Ala-D-Ala)]n [beta-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-6-N-(beta-D-Asp)-L-Lys-D-Ala-D-Ala)]n C43H71N9O23 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCCCNC(=O)C[C@H](C(=O)[O-])[NH3+])C)C)NC(=O)C InChI=1S/C43H71N9O23/c1-16(35(61)48-18(3)39(65)66)47-38(64)23(9-7-8-12-45-28(58)13-22(44)40(67)68)51-27(57)11-10-24(41(69)70)52-36(62)17(2)46-37(63)19(4)72-34-30(50-21(6)56)42(71)73-26(15-54)33(34)75-43-29(49-20(5)55)32(60)31(59)25(14-53)74-43/h16-19,22-26,29-34,42-43,53-54,59-60,71H,7-15,44H2,1-6H3,(H,45,58)(H,46,63)(H,47,64)(H,48,61)(H,49,55)(H,50,56)(H,51,57)(H,52,62)(H,65,66)(H,67,68)(H,69,70)/t16-,17+,18-,19-,22-,23+,24-,25-,26-,29-,30-,31-,32-,33-,34-,42-,43+/m1/s1 C19696 cpd20945 MNXM3035 Hypochlorous acid Hypochlorous acid HClO 52 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCl QWPPOHNGKGFGJK-UHFFFAOYSA-N HMDB01050;HMDB59650 24757;29222 InChI=1S/ClHO/c1-2/h2H C19697 CE4633 CPD-12799;CPD-12800 cpd20946 MNXM3261 3,4-Bis(7-chloroindol-3-yl)pyrrole-2,5-dicarboxylate 3,4-Bis(7-chloroindol-3-yl)pyrrole-2,5-dicarboxylate C22H11Cl2N3O4 453 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1[nH]c(c(c1c1c[nH]c2c1cccc2Cl)c1c[nH]c2c1cccc2Cl)C(=O)[O-] OAMCCJASDLMTOO-UHFFFAOYSA-L 59196;59198 InChI=1S/C22H13Cl2N3O4/c23-13-5-1-3-9-11(7-25-17(9)13)15-16(20(22(30)31)27-19(15)21(28)29)12-8-26-18-10(12)4-2-6-14(18)24/h1-8,25-27H,(H,28,29)(H,30,31)/p-2 C19698 CPD-11754 cpd20947 MNXM2661 Dichloroarcyriaflavin A Dichloroarcyriaflavin A C20H9Cl2N3O2 393 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1[nH]c(=O)c2c1c1c([nH]c3c1cccc3Cl)c1c2c2cccc(c2[nH]1)Cl ZGCSNRKSJLVANE-UHFFFAOYSA-N 330772 InChI=1S/C20H9Cl2N3O2/c21-9-5-1-3-7-11-13-14(20(27)25-19(13)26)12-8-4-2-6-10(22)16(8)24-18(12)17(11)23-15(7)9/h1-6,23-24H,(H,25,26,27) C19699 CPD-11755 cpd20948 MNXM2613 4'-O-Demethylrebeccamycin 4'-O-Demethylrebeccamycin C26H19Cl2N3O7 555 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)n1c2c(Cl)cccc2c2c1c1[nH]c3c(c1c1c2c(=O)[nH]c1=O)cccc3Cl NNPBOGAWNUIKAO-RJZBGXQMSA-N 595389;611801 InChI=1S/C26H19Cl2N3O7/c27-10-5-1-3-8-13-15-16(25(37)30-24(15)36)14-9-4-2-6-11(28)19(9)31(20(14)18(13)29-17(8)10)26-23(35)22(34)21(33)12(7-32)38-26/h1-6,12,21-23,26,29,32-35H,7H2,(H,30,36,37)/t12-,21-,22+,23-,26-/m1/s1 C19700 CPD-11756 cpd20949 MNXM5916 Rebeccamycin Rebeccamycin C27H21Cl2N3O7 569 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)n1c2c(Cl)cccc2c2c1c1[nH]c3c(c1c1c2c(=O)[nH]c1=O)cccc3Cl QEHOIJJIZXRMAN-QZQSLCQPSA-N 135511 InChI=1S/C27H21Cl2N3O7/c1-38-24-13(8-33)39-27(23(35)22(24)34)32-20-10(5-3-7-12(20)29)15-17-16(25(36)31-26(17)37)14-9-4-2-6-11(28)18(9)30-19(14)21(15)32/h2-7,13,22-24,27,30,33-35H,8H2,1H3,(H,31,36,37)/t13-,22-,23-,24-,27-/m1/s1 C19701 CPD-11752 cpd20950 MNXM1258 1-O-(2-Amino-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol 1-O-(2-Amino-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol C12H24NO10 341 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)[NH3+] HEPUIGACZYVUCD-LFIKJOHQSA-O 879264 52283;58886 InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/p+1/t2-,3-,4-,5-,6-,7-,8+,9-,10-,11-,12-/m1/s1 C19702 CPD1G-0 cpd20951 MNXM1704 1-O-[2-(L-Cysteinamido)-2-deoxy-alpha-D-glucopyranosyl]-1D-myo-inositol 1-O-[2-(L-Cysteinamido)-2-deoxy-alpha-D-glucopyranosyl]-1D-myo-inositol C15H29N2O11S 444 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)[C@H](CS)[NH3+] ZGXSCMBZZVXWGF-BSEFFJTHSA-O 879313 52285;58887 InChI=1S/C15H28N2O11S/c16-3(2-29)14(26)17-5-7(20)6(19)4(1-18)27-15(5)28-13-11(24)9(22)8(21)10(23)12(13)25/h3-13,15,18-25,29H,1-2,16H2,(H,17,26)/p+1/t3-,4+,5+,6+,7+,8-,9-,10+,11+,12+,13-,15+/m0/s1 C19703 CPD1G-120 cpd20952 MNXM4576 Dinoflagellate luciferin Dinoflagellate luciferin C33H39N4O6 588 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C=CC1=C(C)C(=O)N[CH]1Cc1[nH]c(c(c1C)CC)Cc1[nH]c2c(c1C)C(=O)C/C/2=C\1/[NH+][C@@H]([C@H]([C@@H]1CCC(=O)[O-])C)C(=O)[O-] QUHVVVWAQMRCSJ-IXXPHHLHSA-M 61702;61706;61796 InChI=1S/C33H40N4O6/c1-7-18-14(3)22(12-25-19(8-2)16(5)32(41)36-25)34-24(18)13-23-17(6)28-26(38)11-21(31(28)35-23)30-20(9-10-27(39)40)15(4)29(37-30)33(42)43/h8,15,20,25,29,34-35,37H,2,7,9-13H2,1,3-6H3,(H,36,41)(H,39,40)(H,42,43)/p-1/b30-21-/t15-,20-,25?,29-/m0/s1 C19704 CPD-13067 cpd20953 MNXM4761 Oxidized dinoflagellate luciferin Oxidized dinoflagellate luciferin C33H36N4O7 602 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C=CC1=C(C)C(=O)N[CH]1Cc1[nH]c(c(c1C)CC)Cc1[nH]c2c(c1C)c(=O)c(=O)/c/2=C\1/N[C@@H]([C@H]([C@@H]1CCC(=O)[O-])C)C(=O)[O-] RHKAAOSSVJEZNU-LHYWXDRZSA-L 61707;61708 InChI=1S/C33H38N4O7/c1-7-17-13(3)20(11-23-18(8-2)15(5)32(42)36-23)34-22(17)12-21-16(6)25-29(35-21)26(31(41)30(25)40)28-19(9-10-24(38)39)14(4)27(37-28)33(43)44/h8,14,19,23,27,34-35,37H,2,7,9-12H2,1,3-6H3,(H,36,42)(H,38,39)(H,43,44)/p-2/b28-26+/t14-,19-,23?,27-/m0/s1 C19705 CPD-13068 cpd20954 MNXM5087 cis-3-Hydroxy-L-proline cis-3-Hydroxy-L-proline C5H9NO3 131 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1CC[NH2+][C@@H]1C(=O)[O-] BJBUEDPLEOHJGE-DMTCNVIQSA-N 55479;60041 InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 C19706 3-HYDROXY-L-PROLINE cpd20955 MNXM4210 (+)-Columbianetin (+)-Columbianetin C14H14O4 246 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1ccc2c(o1)c1C[C@H](Oc1cc2)C(O)(C)C YRAQEMCYCSSHJG-NSHDSACASA-N 3828;437678;59948 InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m0/s1 C09210;C19707 CPD-9799 cpd20956 MNXM1956 5-Epiaristolochene 5-Epiaristolochene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=C)[C@@H]1CC=C2[C@@](C1)(C)[C@H](C)CCC2 YONHOSLUBQJXPR-UMVBOHGHSA-N 23925 InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15-/m1/s1 C19708 CPD-4664 cpd20957 MNXM722885 [L-Asp(4-L-Arg)]n [L-Asp(4-L-Arg)]n C10H19N5O5 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(C[CH](C(=O)[O-])[NH3+])N[C@H](C(=O)[O-])CCCNC(=[NH2+])N InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/t5?,6-/m0/s1 C19709 cpd20958 MNXM11219 [L-Asp(4-L-Arg)]n-L-Asp [L-Asp(4-L-Arg)]n-L-Asp C14H24N6O8 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(C[CH](C(=O)N[CH](C(=O)[O-])CC(=O)[O-])[NH3+])N[C@H](C(=O)[O-])CCCNC(=[NH2+])N InChI=1S/C14H24N6O8/c15-6(11(24)20-8(13(27)28)5-10(22)23)4-9(21)19-7(12(25)26)2-1-3-18-14(16)17/h6-8H,1-5,15H2,(H,19,21)(H,20,24)(H,22,23)(H,25,26)(H,27,28)(H4,16,17,18)/t6?,7-,8?/m0/s1 C19710 Cyanophycin-aspartate cpd20959 MNXM2727 Solavetivol Solavetivol C15H24O 220 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](C)[C@]2(C(=C1)C)CC[C@H](C2)C(=C)C QRPWLSKPROEDAH-KBUPBQIOSA-N 61307 InChI=1S/C15H24O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-14,16H,1,5-6,8-9H2,2-4H3/t12-,13-,14-,15-/m1/s1 C19711 CPD-12884 cpd20960 MNXM2702 N-Hydroxy-L-phenylalanine N-Hydroxy-L-phenylalanine C9H10NO3 181 ModelSEED -1 1 0 null 0 10000000 10000000 null null null ON[C@H](C(=O)[O-])Cc1ccccc1 VTPJSQTVPKSYCB-QMMMGPOBSA-M 47990;58726 InChI=1S/C9H11NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,11,12)/p-1/t8-/m0/s1 C19712 CPD-13029 cpd20961 MNXM10503 [L-Asp(4-L-Arg)]n+1 [L-Asp(4-L-Arg)]n+1 C20H36N10O9 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NC(=[NH2+])NCCC[C@@H](C(=O)[O-])NC(=O)C[CH](C(=O)N[CH](C(=O)[O-])CC(=O)N[C@H](C(=O)[O-])CCCNC(=[NH2+])N)[NH3+] InChI=1S/C20H36N10O9/c21-9(7-13(31)28-10(16(34)35)3-1-5-26-19(22)23)15(33)30-12(18(38)39)8-14(32)29-11(17(36)37)4-2-6-27-20(24)25/h9-12H,1-8,21H2,(H,28,31)(H,29,32)(H,30,33)(H,34,35)(H,36,37)(H,38,39)(H4,22,23,26)(H4,24,25,27)/t9?,10-,11-,12?/m0/s1 C19713 cpd20962 MNXM3760 (E)-Phenylacetaldoxime (E)-Phenylacetaldoxime C8H9NO 135 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O/N=C/Cc1ccccc1 CXISHLWVCSLKOJ-VQHVLOKHSA-N 47793 InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7+ C19714 CPD-13031 cpd20963 MNXM2695 N,N-Dihydroxy-L-phenylalanine N,N-Dihydroxy-L-phenylalanine C9H10NO4 197 ModelSEED -1 1 0 null 0 10000000 10000000 null null null ON([C@H](C(=O)[O-])Cc1ccccc1)O IDBRDXGJPFCEFF-QMMMGPOBSA-M 47991;58727 InChI=1S/C9H11NO4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8,13-14H,6H2,(H,11,12)/p-1/t8-/m0/s1 C19715 CPD-13030 cpd20964 MNXM2703 N-Hydroxy-L-tryptophan N-Hydroxy-L-tryptophan C11H11N2O3 220 ModelSEED -1 1 0 null 0 10000000 10000000 null null null ON[C@H](C(=O)[O-])Cc1c[nH]c2c1cccc2 PNBGTYVVHKDDFM-JTQLQIEISA-M 47992;58728 InChI=1S/C11H12N2O3/c14-11(15)10(13-16)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13,16H,5H2,(H,14,15)/p-1/t10-/m0/s1 C19716 CPD-13026 cpd20965 MNXM2696 N,N-Dihydroxy-L-tryptophan N,N-Dihydroxy-L-tryptophan C11H11N2O4 236 ModelSEED -1 1 0 null 0 10000000 10000000 null null null ON([C@H](C(=O)[O-])Cc1c[nH]c2c1cccc2)O FKJQZUQEYSGYFZ-JTQLQIEISA-M 47993;58729 InChI=1S/C11H12N2O4/c14-11(15)10(13(16)17)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12,16-17H,5H2,(H,14,15)/p-1/t10-/m0/s1 C19717 CPD-13027 cpd20966 MNXM5113 D-Alanyl-D-serine D-Alanyl-D-serine C6H12N2O4 176 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](NC(=O)[C@H]([NH3+])C)CO IPWKGIFRRBGCJO-QWWZWVQMSA-N 60390;60467 InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m1/s1 C19719 CPD-12249 cpd20967 MNXM722368 UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-D-lysine UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-D-lysine C34H52N7O24P2 1007 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@@H](C(=O)[O-])CCCC[NH3+])C)C)NC(=O)C WXBLSQNZKMJACT-PIRUYWTCSA-K InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/p-3/t14-,15+,17+,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1 cpd20968 MNXM5017 5-Hydroxypyrrole-2-carboxylate 5-Hydroxypyrrole-2-carboxylate C5H4NO3 127 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1ccc([nH]1)O QAJSFWNJRLTBCG-UHFFFAOYSA-M 62210;62212 InChI=1S/C5H5NO3/c7-4-2-1-3(6-4)5(8)9/h1-2,6-7H,(H,8,9)/p-1 C19721 CPD-13148 cpd20969 MNXM22233 [tRNA(Ile2)]-cytidine34 [tRNA(Ile2)]-cytidine34 C19H30N3O20P3R2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)*)[O-])[C@H](O[C@H]1n1ccc(nc1=O)N)COP(=O)(O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)*)[O-] C19722 cpd20970 MNXM19121 [tRNA(Ile2)]-lysidine34 [tRNA(Ile2)]-lysidine34 C25H42N5O21P3R2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1ccn(/c(=N\CCCC[C@@H](C(=O)[O-])[NH3+])/[nH+]1)[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])COP(=O)(O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)*)[O-] C19723 Lysidine-tRNA-Ile2 cpd20971 MNXM164682 Cobyrinate c-monamide Cobyrinate c-monamide C45H57CoN5O13 938 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H]1/C/2=C(\C)/C3=[NH+]/C(=C\C4=[NH+]/C(=C(\C5=N[C@@H]([C@@]([C@@]1(C)CC(=O)[O-])(N2[Co])C)[C@H](CC(=O)[O-])[C@@]5(C)CCC(=O)[O-])/C)/[C@H](C4(C)C)CCC(=O)[O-])/[C@H]([C@]3(C)CC(=O)N)CCC(=O)[O-] NJNUXMOGJWUPPV-OKJGWHJPSA-N InChI=1S/C45H61N5O13.Co/c1-21-36-24(10-13-31(54)55)41(3,4)28(48-36)18-27-23(9-12-30(52)53)43(6,19-29(46)51)39(47-27)22(2)37-25(11-14-32(56)57)44(7,20-35(62)63)45(8,50-37)40-26(17-34(60)61)42(5,38(21)49-40)16-15-33(58)59;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H9,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C19724 cpd20972 MNXM5974 UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronate UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronate C19H25N4O18P2 662 ModelSEED -3 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1NC(=O)C)O)C(=O)[O-])OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-] GZLIMKLKXDFTJR-LTMKHLKMSA-K 48402;58745 InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-3/t8-,10-,11-,12-,13+,14-,15+,16-,18-/m1/s1 C19725 CPD-10313 cpd20973 MNXM8028 15beta-Hydroxyprogesterone 15beta-Hydroxyprogesterone C21H30O3 330 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@H](O)C[C@@H]2C(=O)C)C)C LEWIUXKKQXGQRR-XCEZYFHXSA-N 59418 InChI=1S/C21H30O3/c1-12(22)17-11-18(24)19-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19-,20+,21-/m1/s1 C19726 CPD-12197 cpd20974 MNXM5016 5-Hydroxypseudobaptigenin 5-Hydroxypseudobaptigenin C16H9O6 298 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]c1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1)OCO2 BNFXYMBRFDJYCH-UHFFFAOYSA-M 61312;61339 InChI=1S/C16H10O6/c17-9-4-11(18)15-14(5-9)20-6-10(16(15)19)8-1-2-12-13(3-8)22-7-21-12/h1-6,17-18H,7H2/p-1 C19727 CPD-13105 cpd20975 MNXM4424 all-trans-8'-Apo-beta-carotenal all-trans-8'-Apo-beta-carotenal C30H40O 416 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C DFMMVLFMMAQXHZ-DOKBYWHISA-N 53154 InChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+ C19728 CPD-7206 cpd20976 MNXM3156 (2E,4E,6E)-2,6-Dimethylocta-2,4,6-trienedial (2E,4E,6E)-2,6-Dimethylocta-2,4,6-trienedial C10H12O2 164 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C=C(/C=C/C=C(/C=O)\C)\C PPJGVKZRXCHMCC-LNFQZQFXSA-N 53155 InChI=1S/C10H12O2/c1-9(6-7-11)4-3-5-10(2)8-12/h3-8H,1-2H3/b4-3+,9-6+,10-5+ C19729 CPD-12762 cpd20977 MNXM4535 Crocetin dialdehyde Crocetin dialdehyde C20H24O2 296 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=O)\C)\C)/C)/C YHCIKUXPWFLCFN-QHUUTLAPSA-N 53166 InChI=1S/C20H24O2/c1-17(11-7-13-19(3)15-21)9-5-6-10-18(2)12-8-14-20(4)16-22/h5-16H,1-4H3/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+ C19730 CPD-8660 cpd20978 MNXM4177 (3S)-3-Hydroxycyclocitral (3S)-3-Hydroxycyclocitral C10H16O2 168 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CC1=C(C)C[C@H](CC1(C)C)O SWPMTVXRLXPNDP-MRVPVSSYSA-N 53167 InChI=1S/C10H16O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h6,8,12H,4-5H2,1-3H3/t8-/m1/s1 C19731 CPD-8661 cpd20979 MNXM4308 24-Hydroxy-beta-amyrin 24-Hydroxy-beta-amyrin C30H50O2 442 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C)C)C NTWLPZMPTFQYQI-FLZFTVBESA-N 62459 InChI=1S/C30H50O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22+,23+,24-,26+,27-,28+,29+,30+/m0/s1 C19732 CPD-7608 cpd20980 MNXM4826 Sophoradiol Sophoradiol C30H50O2 442 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)C[C@H]1O)C)C)C ZEGUWBQDYDXBNS-FVFJQADASA-N 62458 InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24+,27+,28-,29+,30+/m0/s1 C19733 CPD-7609 cpd20981 MNXM4893 (-)-alpha-Gurjunene (-)-alpha-Gurjunene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@@H]1CC[C@@H]2[C@H](C3=C(CC[C@H]13)C)C2(C)C SPCXZDDGSGTVAW-XIDUGBJDSA-N 61699 InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11-,12-,14-/m1/s1 C19734 CPD-12891 cpd20982 MNXM4149 (-)-endo-alpha-Bergamotene (-)-endo-alpha-Bergamotene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC[C@@]1(C)[C@@H]2CC=C([C@H]1C2)C)C YMBFCQPIMVLNIU-KKUMJFAQSA-N 61679 InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15-/m0/s1 C19735 CPD-8849 cpd20983 MNXM4139 (+)-alpha-Santalene (+)-alpha-Santalene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC[C@]1(C)[C@@H]2C[CH]3C1(C)[C@H]3C2)C KWFJIXPIFLVMPM-RYPNDVFKSA-N HMDB34939 61677 InChI=1S/C15H24/c1-10(2)6-5-7-14(3)11-8-12-13(9-11)15(12,14)4/h6,11-13H,5,7-9H2,1-4H3/t11-,12-,13-,14-,15+/m1/s1 C19736 CPD-11377 cpd20984 MNXM4142 (+)-endo-beta-Bergamotene (+)-endo-beta-Bergamotene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC[C@@]1(C)[C@@H]2CCC(=C)[C@H]1C2)C DGZBGCMPRYFWFF-KKUMJFAQSA-N 61678 InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14-,15-/m0/s1 C19737 CPD-11287 cpd20985 MNXM90758 (-)-gamma-Cadinene (-)-gamma-Cadinene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=C[C@H]2[C@H](CC1)C(=C)CC[C@@H]2C(C)C WRHGORWNJGOVQY-RBSFLKMASA-N 63203 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m1/s1 C19738 CPD-12881 cpd20986 MNXM2479 3'-O-Methyltricetin 3'-O-Methyltricetin C16H11O7 316 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1cc(cc(c1O)O)c1cc(=O)c2c(o1)cc(cc2O)[O-] UGPOBASOHYMNAK-UHFFFAOYSA-M 59976;60014 InChI=1S/C16H12O7/c1-22-14-3-7(2-11(20)16(14)21)12-6-10(19)15-9(18)4-8(17)5-13(15)23-12/h2-6,17-18,20-21H,1H3/p-1 C19739 CPD-12571 cpd20987 MNXM4885 (+)-alpha-Barbatene (+)-alpha-Barbatene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CC[C@@]2(C[CH]1[C@]1(C)CCC[C@]21C)C RMKQBFUAKZOVPQ-APIJFGDWSA-N 61690 InChI=1S/C15H24/c1-11-6-9-13(2)10-12(11)14(3)7-5-8-15(13,14)4/h6,12H,5,7-10H2,1-4H3/t12-,13-,14+,15-/m1/s1 C19740 CPD-8235 cpd20988 MNXM3729 (+)-Cubenene (+)-Cubenene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=C[C@H]2C(=CC1)[C@@H](C)CC[C@@H]2C(C)C JUQGWBAOQUBVFP-GZBFAFLISA-N 61685 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h7,9-10,12-13,15H,5-6,8H2,1-4H3/t12-,13+,15+/m0/s1 C19741 CPD-12880 cpd20989 MNXM114259 (+)-delta-Selinene (+)-delta-Selinene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=C2C=C(CC[C@]2(CCC1)C)C(C)C VEGYMPQCXPVQJY-OAHLLOKOSA-N 49279 InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3/t15-/m1/s1 C19742 CPD-8758 cpd20990 MNXM5139 Drimenol Drimenol C15H26O 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C HMWSKUKBAWWOJL-KCQAQPDRSA-N 61148 InChI=1S/C15H26O/c1-11-6-7-13-14(2,3)8-5-9-15(13,4)12(11)10-16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13-,15+/m0/s1 C19743 CPD-12875 cpd20991 MNXM5344 (+)-Epicubenol (+)-Epicubenol C15H26O 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=C[C@H]2[C@](CC1)(O)[C@@H](C)CC[C@@H]2C(C)C COGPRPSWSKLKTF-GBJTYRQASA-N 61686 InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15+/m0/s1 C19744 CPD-12879 cpd20992 MNXM5322 UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronate UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronate C19H25N4O18P2 662 ModelSEED -3 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@@H]1[C@H](O[C@@H]([C@H]([C@@H]1NC(=O)C)O)C(=O)[O-])OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-] GZLIMKLKXDFTJR-ZVWGYSLJSA-K 48403;58746 InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-3/t8-,10-,11+,12-,13+,14-,15+,16-,18-/m1/s1 C19745 CPD-10314 cpd20993 MNXM4176 (3R,6E)-Nerolidol (3R,6E)-Nerolidol C15H26O 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C[C@@](CC/C=C(/CCC=C(C)C)\C)(O)C FQTLCLSUCSAZDY-GOFCXVBSSA-N 59959 InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m0/s1 C19746 CPD-8843 cpd20994 MNXM5167 Germacrene C Germacrene C C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CCCC(=CC=C(CC1)C(C)C)C WYGLLWYGQRUNLF-XZCMGSLHSA-N 61478 InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,11-12H,5,7-8,10H2,1-4H3/b13-6+,14-9+,15-11+ C19747 CPD-8745 cpd20995 MNXM4924 (E)-gamma-Bisabolene (E)-gamma-Bisabolene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC/C(=C/1\CCC(=CC1)C)/C)C XBGUIVFBMBVUEG-PFONDFGASA-N HMDB36154 49239 InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14- C19748 CPD-8737 cpd20996 MNXM164511 (E)-alpha-Bisabolene (E)-alpha-Bisabolene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CC/C=C(/[CH]1CCC(=CC1)C)\C)C YHBUQBJHSRGZNF-VGOFMYFVSA-N 49240;49242 InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7+ C19749 CPD-8738 cpd20997 MNXM4981 3,5-Dihydroxybiphenyl 3,5-Dihydroxybiphenyl C12H10O2 186 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc(O)cc(c1)c1ccccc1 UAVUNEWOYVVSEF-UHFFFAOYSA-N 52069 InChI=1S/C12H10O2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-8,13-14H C19750 CPD-8991 cpd20998 MNXM4209 (S)-beta-Macrocarpene (S)-beta-Macrocarpene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CC[C@H](CC1)C1=CCCC(C1)(C)C BKRLNEMLMVJATK-CYBMUJFWSA-N 61344 InChI=1S/C15H24/c1-12-6-8-13(9-7-12)14-5-4-10-15(2,3)11-14/h5-6,13H,4,7-11H2,1-3H3/t13-/m1/s1 C19752 CPD-12759 cpd20999 MNXM5091 cis-Muurola-3,5-diene cis-Muurola-3,5-diene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CC[C@H]2C(=C1)[C@@H](CC[C@@H]2C)C(C)C JOCWPECWTZZSSX-MCIONIFRSA-N 61687 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,9-10,12-14H,6-8H2,1-4H3/t12-,13-,14+/m1/s1 C19753 CPD-10707 cpd21000 MNXM5092 cis-Muurola-4(14),5-diene cis-Muurola-4(14),5-diene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C1CC[C@H]2C(=C1)[C@@H](CC[C@@H]2C)C(C)C RNDFUOKDULDZPR-MCIONIFRSA-N 61688 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-14H,3,5-8H2,1-2,4H3/t12-,13-,14+/m1/s1 C19754 CPD-10708 cpd21001 MNXM5883 Patchoulol Patchoulol C15H26O 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H]1CC[C@@]2(C3([C@H]1C[C@H](C2(C)C)CC3)C)O GGHMUJBZYLPWFD-CUZKYEQNSA-N 7940 InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m0/s1 C19755 cpd21002 MNXM4786 Presilphiperfolan-8beta-ol Presilphiperfolan-8beta-ol C15H26O 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@@H]1CC[C@@H]2[C@@]3([C@H]1CC[C@@]3(C)CC2(C)C)O ZCRYDCBITZERMT-FUQNVFFISA-N 60968 InChI=1S/C15H26O/c1-10-5-6-12-13(2,3)9-14(4)8-7-11(10)15(12,14)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12+,14+,15-/m1/s1 C19756 CPD-11441 cpd21003 MNXM4919 (Z)-3-Hexen-1-ol acetate (Z)-3-Hexen-1-ol acetate C8H14O2 142 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC/C=C\CCOC(=O)C NPFVOOAXDOBMCE-PLNGDYQASA-N HMDB40215 61316 InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4- C19757 CPD-12846 cpd21004 MNXM5070 beta-D-Galactosyl-(1->4)-L-rhamnose beta-D-Galactosyl-(1->4)-L-rhamnose C12H22O10 326 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[CH]([C@@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O VFLUXFSSKVKHEL-OAAPHKSHSA-N 55332 InChI=1S/C12H22O10/c1-3-10(7(16)8(17)11(19)20-3)22-12-9(18)6(15)5(14)4(2-13)21-12/h3-19H,2H2,1H3/t3-,4+,5-,6-,7-,8+,9+,10-,11?,12-/m0/s1 C19758 CPD-11607 cpd21005 MNXM6133 7,9,9'-tricis-Neurosporene 7,9,9'-tricis-Neurosporene C40H58 538 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(/C=C\C=C(\CCC=C(C)C)/C)\C)/C)/C=C/C=C(\CC/C=C(/CCC=C(C)C)\C)/C ATCICVFRSJQYDV-IFJQPPEWSA-N 62463 InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17-,35-21+,36-22+,37-27+,38-28+,39-29-,40-30- C19759 CPD-7524 cpd21006 MNXM756 (2Z,6Z)-Farnesyl diphosphate (2Z,6Z)-Farnesyl diphosphate C15H26O7P2 382 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C/C(=C/COP(=O)(OP(=O)(O)[O-])[O-])/CC/C=C(\CCC=C(C)C)/C VWFJDQUYCIWHTN-FBXUGWQNSA-K 19511;60374 InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9-,15-11- C19760 CPD-11293 cpd21007 MNXM2596 1-O-(2-Acetamido-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol 3-phosphate 1-O-(2-Acetamido-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol 3-phosphate C14H24NO14P 463 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H]([C@H]([C@H]2O)OP(=O)([O-])[O-])O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C CHTTVMDQGBOCME-DNSWDBFXSA-L 879263 52443;58892 InChI=1S/C14H26NO14P/c1-3(17)15-5-7(19)6(18)4(2-16)27-14(5)28-12-9(21)8(20)10(22)13(11(12)23)29-30(24,25)26/h4-14,16,18-23H,2H2,1H3,(H,15,17)(H2,24,25,26)/p-2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-/m1/s1 C19761 CPD-11975 cpd21008 MNXM5108 Cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside Cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside C27H27O17 624 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc3c(=O)cc(cc3oc2c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O QLKOQFLYESIQLL-ZJNQYPEASA-L 61317;61505;77824 InChI=1S/C27H28O17/c28-7-16-17(33)19(35)24(44-26-21(37)18(34)20(36)23(43-26)25(38)39)27(42-16)41-15-6-10-12(31)4-9(29)5-14(10)40-22(15)8-1-2-11(30)13(32)3-8/h1-6,16-21,23-24,26-28,33-37H,7H2,(H4-,29,30,31,32,38,39)/p-2/t16-,17-,18+,19+,20+,21-,23+,24-,26+,27-/m1/s1 C19762 CPD-12729 cpd21009 MNXM2728 Soyasapogenol B 3-O-D-glucuronide Soyasapogenol B 3-O-D-glucuronide C36H57O9 634 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C[C@H]1O)(C)C)C)C)C)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O NARQRJFIZNOSJV-JIHAXZPOSA-M 62439;62441 InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/p-1/t20-,21+,22+,23+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1 C19763 CPD-7612 cpd21010 MNXM1716 9,15,9'-tricis-zeta-Carotene 9,15,9'-tricis-zeta-Carotene C40H60 540 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C/C=C(/C=C/C=C(\CC/C=C(/CCC=C(C)C)\C)/C)\C)/C=C/C=C(\CC/C=C(/CCC=C(C)C)\C)/C BIWLELKAFXRPDE-LMARSQGMSA-N 48717 InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11-,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30- C19764 CPD-7535 cpd21011 MNXM2594 15,9'-dicis-Phytofluene 15,9'-dicis-Phytofluene C40H62 542 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C/C=C(/C=C/C=C(\CC/C=C(/CCC=C(C)C)\C)/C)\C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C OVSVTCFNLSGAMM-IQEMYQFOSA-N 61990 InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11-,25-15+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30+ C19765 CPD-13171 cpd21012 MNXM4379 5'-Deoxy-5'-fluoroadenosine 5'-Deoxy-5'-fluoroadenosine C10H12FN5O3 269 ModelSEED 0 1 0 null 0 10000000 10000000 null null null FC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N QPVLKMICBYRPSX-KQYNXXCUSA-N 12060 InChI=1S/C10H12FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1 C19766 CPD-5923 cpd21013 MNXM5025 7-(3-Methylbut-2-enyl)-L-tryptophan 7-(3-Methylbut-2-enyl)-L-tryptophan C16H20N2O2 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCc1cccc2c1[nH]cc2C[C@@H](C(=O)[O-])[NH3+])C OLFAGKNOXHVNHG-AWEZNQCLSA-N 59356;62497 InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-13-12(9-18-15(11)13)8-14(17)16(19)20/h3-6,9,14,18H,7-8,17H2,1-2H3,(H,19,20)/t14-/m0/s1 C19767 CPD-12156 cpd21014 MNXM4378 5-Deoxy-5-chloroadenosine 5-Deoxy-5-chloroadenosine C10H12ClN5O3 285 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N IYSNPOMTKFZDHZ-KQYNXXCUSA-N 47133 InChI=1S/C10H12ClN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1 C19768 CPD-12676 cpd21015 MNXM2453 1,6-Anhydro-N-acetyl-beta-muramate 1,6-Anhydro-N-acetyl-beta-muramate C11H16NO7 275 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@H]1[C@H]2OC[C@H](O2)[C@H]([C@@H]1O[C@@H](C(=O)[O-])C)O ZFEGYUMHFZOYIY-YVNCZSHWSA-M 40666;58690 InChI=1S/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/p-1/t4-,6-,7-,8-,9-,11-/m1/s1 C19769 CPD0-882 cpd21016 MNXM1490 N-Acetyl-beta-muramate 6-phosphate N-Acetyl-beta-muramate 6-phosphate C11H17NO11P 373 ModelSEED -3 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@H]1[C@H](O)O[C@@H]([C@H]([C@@H]1O[C@@H](C(=O)[O-])C)O)COP(=O)([O-])[O-] NMEMTQKUEVNSPV-YVNCZSHWSA-K 47967;58721 InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/p-3/t4-,6-,7-,8-,9-,11-/m1/s1 C19770 CPD0-881 cpd21017 MNXM5615 alpha-D-Glucopyranosyl-diphospho-ditrans,octacis-undecaprenol alpha-D-Glucopyranosyl-diphospho-ditrans,octacis-undecaprenol C61H100O12P2 1088 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O)O WADQQVAMGZIDFQ-ZMDJJFASSA-L 61253;61254 InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/p-2/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-,61-/m1/s1 C19772 cpd21018 MNXM4325 3-O-alpha-D-Mannopyranosyl-alpha-D-mannopyranose 3-O-alpha-D-Mannopyranosyl-alpha-D-mannopyranose C12H22O11 342 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O)[C@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O QIGJYVCQYDKYDW-LBGGPIGOSA-N 61663 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12-/m1/s1 C19773 CPD-12789 cpd21019 MNXM4991 3-O-(6-O-alpha-D-Xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose 3-O-(6-O-alpha-D-Xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose C17H30O18P 554 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O)[C@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](COP(=O)(O[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[O-])[C@H]([C@@H]([C@@H]1O)O)O)O VKSIIEJIUCAGDU-INGYFCGZSA-M 61664;61665 InChI=1S/C17H31O18P/c18-1-5-9(22)14(13(26)15(27)32-5)34-17-12(25)10(23)8(21)6(33-17)3-31-36(28,29)35-16-11(24)7(20)4(19)2-30-16/h4-27H,1-3H2,(H,28,29)/p-1/t4-,5-,6-,7+,8-,9-,10+,11-,12+,13+,14+,15+,16-,17-/m1/s1 C19774 CPD-12790 cpd21020 MNXM5161 Fluoroacetyl-CoA Fluoroacetyl-CoA C23H33FN7O17P3S 827 ModelSEED -4 1 0 null 0 10000000 10000000 null null null FCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O MXORLDKQFQCTLP-GRFIIANRSA-J 61623;61646 InChI=1S/C23H37FN7O17P3S/c1-23(2,18(35)21(36)27-4-3-13(32)26-5-6-52-14(33)7-24)9-45-51(42,43)48-50(40,41)44-8-12-17(47-49(37,38)39)16(34)22(46-12)31-11-30-15-19(25)28-10-29-20(15)31/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-4/t12-,16-,17-,18+,22-/m1/s1 C19775 CPD-12716 cpd21021 MNXM2903 1,2-Diacyl-sn-glycerol 3-diphosphate 1,2-Diacyl-sn-glycerol 3-diphosphate C5H8O11P2R2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)O[CH](COP(=O)(OP(=O)(O)[O-])[O-])COC(=O)* 59996;77489;59998 C19776 DIACYLGLYCEROL-PYROPHOSPHATE cpd21022 MNXM114698 L-Homoserine lactone L-Homoserine lactone C4H8NO2 101 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=C1OCC[C@@H]1[NH3+] QJPWUUJVYOJNMH-VKHMYHEASA-O 30655;58633 InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1/t3-/m0/s1 C19777 CPD-15554 cpd21023 MNXM4931 (R)-Piperazine-2-carboxamide (R)-Piperazine-2-carboxamide C5H12N3O 129 ModelSEED 1 1 0 null 0 10000000 10000000 null null null NC(=O)[C@H]1C[NH2+]CCN1 BRYCUMKDWMEGMK-SCSAIBSYSA-O 55356;58916 InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/p+1/t4-/m1/s1 C19778 CPD-11625 cpd21024 MNXM5067 beta-Alaninamide beta-Alaninamide C3H9N2O 88 ModelSEED 1 1 0 null 0 10000000 10000000 null null null NC(=O)CC[NH3+] RSDOASZYYCOXIB-UHFFFAOYSA-O 55360;58918 InChI=1S/C3H8N2O/c4-2-1-3(5)6/h1-2,4H2,(H2,5,6)/p+1 C19779 CPD-8981 cpd21025 MNXM3130 (R)-Piperazine-2-carboxylic acid (R)-Piperazine-2-carboxylic acid C5H10N2O2 130 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]1CNCC[NH2+]1 JSSXHAMIXJGYCS-SCSAIBSYSA-N 55357;55358;58917 InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m1/s1 C19780 CPD-11622 cpd21026 MNXM4913 L-Prolinamide L-Prolinamide C5H11N2O 114 ModelSEED 1 1 0 null 0 10000000 10000000 null null null NC(=O)[C@@H]1CCC[NH2+]1 VLJNHYLEOZPXFW-BYPYZUCNSA-O 21374;43707;58495 InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/p+1/t4-/m0/s1 C19781 cpd21027 MNXM6022 (S)-Piperazine-2-carboxamide (S)-Piperazine-2-carboxamide C5H12N3O 129 ModelSEED 1 1 0 null 0 10000000 10000000 null null null NC(=O)[C@@H]1C[NH2+]CCN1 BRYCUMKDWMEGMK-BYPYZUCNSA-O 55391;58919 InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/p+1/t4-/m0/s1 C19782 CPD-11624 cpd21028 MNXM6023 (S)-Piperazine-2-carboxylic acid (S)-Piperazine-2-carboxylic acid C5H10N2O2 130 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]1CNCC[NH2+]1 JSSXHAMIXJGYCS-BYPYZUCNSA-N 55392;55393;58920 InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m0/s1 C19783 CPD-11623 cpd21029 MNXM2062 1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol 1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol C14H25NO11 383 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C MRKTUVZZZRUSQR-JPUVNKLSSA-N 879332 52442 InChI=1S/C14H25NO11/c1-3(17)15-5-7(19)6(18)4(2-16)25-14(5)26-13-11(23)9(21)8(20)10(22)12(13)24/h4-14,16,18-24H,2H2,1H3,(H,15,17)/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14-/m1/s1 C19784 CPD1G-1 cpd21030 MNXM4832 Streptothricin F Streptothricin F C19H37N8O8 502 ModelSEED 3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](NC2=[NH+][C@H]3[C@H](N2)[C@H](O)CNC3=O)[C@@H]([C@@H]([C@H]1OC(=O)N)O)NC(=O)C[C@H](CCC[NH3+])[NH3+] NRAUADCLPJTGSF-VLSXYIQESA-Q 60821;60822 InChI=1S/C19H34N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,28-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)(H2,25,26,27)/p+3/t7-,8+,9+,11+,12-,13+,14-,15-,17+/m0/s1 C19785 CPD-9011 cpd21031 MNXM5301 streptothricin F acid streptothricin F acid C19H39N8O9 520 ModelSEED 3 1 0 null 0 10000000 10000000 null null null [NH3+]CCC[C@@H](CC(=O)N[C@H]1[C@H](NC2=[NH+][C@@H]([C@H](N2)[C@@H](C[NH3+])O)C(=O)[O-])O[C@@H]([C@@H]([C@H]1O)OC(=O)N)CO)[NH3+] AJUBASUIRHJEOK-AQLSXGMYSA-Q 60823;60838 InChI=1S/C19H36N8O9/c20-3-1-2-7(22)4-10(30)24-13-14(31)15(36-18(23)34)9(6-28)35-16(13)27-19-25-11(8(29)5-21)12(26-19)17(32)33/h7-9,11-16,28-29,31H,1-6,20-22H2,(H2,23,34)(H,24,30)(H,32,33)(H2,25,26,27)/p+3/t7-,8+,9+,11+,12-,13+,14-,15-,16+/m0/s1 C19786 CPD-12719 cpd21032 MNXM2620 5'-S-Methyl-5'-thioinosine 5'-S-Methyl-5'-thioinosine C11H14N4O4S 298 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2=O GXYLOXCSJFJFKA-IOSLPCCCSA-N 48595 InChI=1S/C11H14N4O4S/c1-20-2-5-7(16)8(17)11(19-5)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7-,8-,11-/m1/s1 C19787 5-METHYLTHIOINOSINE cpd21033 MNXM5018 5-Nitroanthranilate 5-Nitroanthranilate C7H5N2O4 182 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1cc(ccc1N)N(=O)=O RUCHWTKMOWXHLU-UHFFFAOYSA-M 61267;61280 InChI=1S/C7H6N2O4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,8H2,(H,10,11)/p-1 C19788 CPD-12695 cpd21034 MNXM5019 5-Nitrosalicylate 5-Nitrosalicylate C7H4NO5 183 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1cc(ccc1O)N(=O)=O PPDRLQLKHRZIJC-UHFFFAOYSA-M 61268;61281 InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)/p-1 C19789 CPD-12696 cpd21035 MNXM13850 Reduced flavin Reduced flavin C12H11N4O2R 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc2[nH]c3c(=O)[nH]c(=O)[nH]c3n(c2cc1C)* 62787 C19790 Reduced-Flavins cpd21036 MNXM1033 2-O-(alpha-D-Glucopyranosyl)-3-phospho-D-glycerate 2-O-(alpha-D-Glucopyranosyl)-3-phospho-D-glycerate C9H14O12P 348 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H](C(=O)[O-])COP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)O)O RJDBNSZFZDWPFL-CECBSOHTSA-K 62600;62601 InChI=1S/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4-,5-,6+,7-,9-/m1/s1 C19791 CPD-9189 cpd21037 MNXM2070 2-O-(alpha-D-Glucopyranosyl)-D-glycerate 2-O-(alpha-D-Glucopyranosyl)-D-glycerate C9H15O9 268 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H](C(=O)[O-])CO)[C@@H]([C@H]([C@@H]1O)O)O DDXCFDOPXBPUJC-CECBSOHTSA-M 62509;62510 InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/p-1/t3-,4-,5-,6+,7-,9-/m1/s1 C19792 CPD-9190 cpd21038 MNXM3818 2-O-[2-O-(alpha-D-Mannopyranosyl)-alpha-D-glucopyranosyl]-3-phospho-D-glycerate 2-O-[2-O-(alpha-D-Mannopyranosyl)-alpha-D-glucopyranosyl]-3-phospho-D-glycerate C15H24O17P 510 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H](C(=O)[O-])COP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O JGKAZLJSKYSZED-MQZSKFSESA-K 62602;62603 InChI=1S/C15H27O17P/c16-1-4-7(18)9(20)11(22)14(29-4)32-12-10(21)8(19)5(2-17)30-15(12)31-6(13(23)24)3-28-33(25,26)27/h4-12,14-22H,1-3H2,(H,23,24)(H2,25,26,27)/p-3/t4-,5-,6-,7-,8-,9+,10+,11+,12-,14-,15-/m1/s1 C19793 cpd21039 MNXM2648 CDP-1L-myo-inositol CDP-1L-myo-inositol C15H23N3O16P2 565 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@@H]2[C@@H](O)[C@H](O)[C@H]([C@@H]([C@@H]2O)O)O)[O-])[O-])O[C@H]([C@@H]1O)n1ccc(nc1=O)N FWZKVMBRYZSGFS-WRUQXNMMSA-L 62566;62573 InChI=1S/C15H25N3O16P2/c16-5-1-2-18(15(26)17-5)14-12(25)6(19)4(32-14)3-31-35(27,28)34-36(29,30)33-13-10(23)8(21)7(20)9(22)11(13)24/h1-2,4,6-14,19-25H,3H2,(H,27,28)(H,29,30)(H2,16,17,26)/p-2/t4-,6-,7-,8-,9+,10+,11+,12-,13-,14-/m1/s1 C19794 cdp_inost CPD-12855 cpd21040 MNXM12836 Quercetin 3-O-rhamnoside 7-O-glucoside Quercetin 3-O-rhamnoside 7-O-glucoside C27H30O16 610 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O MCTZMXCUYPDYNE-AHHFARBASA-M 133244 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)43-25-19(34)16-13(31)5-10(40-27-23(38)21(36)18(33)15(7-28)42-27)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/p-1/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27+/m0/s1 C19796 CPD-8011 cpd21041 MNXM1810 4,4'-Diapolycopene 4,4'-Diapolycopene C30H40 400 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(C)C)/C)/C)/C=C/C=C(/C=C/C=C(C)C)\C HGWBSMBLLOMJGT-DADBORHESA-N 62449 InChI=1S/C30H40/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-24H,1-8H3/b10-9+,19-11+,20-12+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+ C19797 CPD-13149 cpd21042 MNXM4352 4,4'-Diapolycopenedial 4,4'-Diapolycopenedial C30H36O2 428 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=O)\C)\C)\C)/C)/C)/C OBHXTIIHLYSQRY-RAGRHNDSSA-N 62450 InChI=1S/C30H36O2/c1-25(15-9-17-27(3)19-11-21-29(5)23-31)13-7-8-14-26(2)16-10-18-28(4)20-12-22-30(6)24-32/h7-24H,1-6H3/b8-7+,15-9+,16-10+,19-11+,20-12+,25-13+,26-14+,27-17+,28-18+,29-21+,30-22+ C19798 CPD-13150 cpd21043 MNXM5076 Bis(1L-myo-inositol)-3,1'-phosphate 1-phosphate Bis(1L-myo-inositol)-3,1'-phosphate 1-phosphate C12H21O17P2 502 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@H]1[C@H](OP(=O)(O[C@@H]2[C@@H](O)[C@H](O)[C@H]([C@@H]([C@@H]2O)O)O)[O-])[C@H](O)[C@@H]([C@H]([C@@H]1O)O)OP(=O)([O-])[O-] ZFRNHZNPYSOZBU-MCUIPIIISA-K 62574;62576 InChI=1S/C12H24O17P2/c13-1-2(14)5(17)10(6(18)3(1)15)28-31(25,26)29-12-8(20)4(16)7(19)11(9(12)21)27-30(22,23)24/h1-21H,(H,25,26)(H2,22,23,24)/p-3/t1-,2-,3+,4-,5-,6-,7-,8+,9+,10-,11+,12-/m0/s1 C19799 CPD-12856 cpd21044 MNXM4917 (3-Phenoxyphenyl)methanol (3-Phenoxyphenyl)methanol C13H12O2 200 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCc1cccc(c1)Oc1ccccc1 KGANAERDZBAECK-UHFFFAOYSA-N 62527 InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2 C19800 CPD-13113 cpd21045 MNXM5191 Isomultiflorenol Isomultiflorenol C30H50O 426 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@]2([CH](C1(C)C)CCC1=C2CC[C@@]2([C@]1(C)CC[C@@]1([CH]2CC(C)(C)CC1)C)C)C MCSMMGJCXCBSKD-XCHVDQMNSA-N HMDB36758 62262 InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h22-24,31H,9-19H2,1-8H3/t22-,23+,24-,27+,28+,29+,30-/m0/s1 C19801 CPD-13050 cpd21046 MNXM12784 [Protein]-3-O-(N-acetyl-D-glucosaminyl)-L-serine [Protein]-3-O-(N-acetyl-D-glucosaminyl)-L-serine C12H19N3O8R2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O C19802 Protein-N-acetyl-D-glucosamin-L-serine cpd21047 MNXM9057 [Protein]-L-threonine [Protein]-L-threonine C5H8N2O3R2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@H]([C@H](O)C)NC(=O)* C19803 Proteins-L-Threonines cpd21048 MNXM12785 [Protein]-3-O-(N-acetyl-D-glucosaminyl)-L-threonine [Protein]-3-O-(N-acetyl-D-glucosaminyl)-L-threonine C13H21N3O8R2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@H]([C@H](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)C)NC(=O)* C19804 Protein-N-acetyl-D-glucosamine-L-thr cpd21049 MNXM4173 Aminopentol Aminopentol C22H48NO5 405 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCCC[C@H]([C@H]([C@H](C[C@H](C[C@@H](CCCC[C@H](C[C@@H]([C@@H]([NH3+])C)O)O)O)C)O)O)C UWWVLQOLROBFTD-GADKELDLSA-O 62519;62526 InChI=1S/C22H47NO5/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-22,24-28H,5-14,23H2,1-4H3/p+1/t15-,16+,17-,18+,19+,20-,21-,22+/m0/s1 C19805 CPD-13182 cpd21050 MNXM2478 3',4',5'-O-Trimethyltricetin 3',4',5'-O-Trimethyltricetin C18H15O7 344 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1c(OC)cc(cc1OC)c1cc([O-])c2c(o1)cc(cc2=[O+])[O-] CPCPHNWWTJLXKQ-UHFFFAOYSA-M HMDB37692 543745;583720;604175;60020 InChI=1S/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3/p-1 C19807 CPD-12573 cpd21051 MNXM55216 Glucovanillin Glucovanillin C14H18O8 314 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C=O)[C@@H]([C@H]([C@@H]1O)O)O LPRNQMUKVDHCFX-RKQHYHRCSA-N InChI=1S/C14H18O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-5,10-14,16-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1 C19808 cpd21052 MNXM8458 (S)-Piperidine-2-carboxamide (S)-Piperidine-2-carboxamide C6H13N2O 128 ModelSEED 1 1 0 null 0 10000000 10000000 null null null NC(=O)[C@@H]1CCCC[NH2+]1 XIMBESZRBTVIOD-YFKPBYRVSA-O InChI=1S/C6H12N2O/c7-6(9)5-3-1-2-4-8-5/h5,8H,1-4H2,(H2,7,9)/p+1/t5-/m0/s1 C19809 cpd21053 MNXM5149 ent-Pimara-9(11),15-diene ent-Pimara-9(11),15-diene C20H32 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C[C@@]1(C)CC=C2[C@H](C1)CC[C@H]1[C@@]2(C)CCCC1(C)C NIRMOOCHGJGPKG-RKOGWWSCSA-N 50064 InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,10,15,17H,1,7-9,11-14H2,2-5H3/t15-,17+,19-,20-/m0/s1 C19810 CPD-9919 cpd21054 MNXM6143 9-cis-Epoxycarotenoid 9-cis-Epoxycarotenoid C29H39O2R 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(/C)\*)/C)/C=C/C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C 51973 C19811 9-cis-Epoxycarotenoids cpd21055 MNXM6050 12'-apo-Carotenal 12'-apo-Carotenal C14H17OR 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C(=C/C=C/C=C(/C=C/C=C(\C)/*)\C)/C 51972;58873 C19812 12-apo-Carotenals cpd21056 MNXM2574 threo-3-Hydroxy-D-aspartate threo-3-Hydroxy-D-aspartate C4H6NO5 149 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([C@H](C(=O)[O-])O)[NH3+] YYLQUHNPNCGKJQ-JCYAYHJZSA-M 60897;60898 InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2-/m1/s1 C19813 CPD-12738 cpd21057 MNXM4838 Terpentetriene Terpentetriene C20H32 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC(=C)CC[C@]1(C)[C@H](C)CC[C@]2([C@H]1CCC=C2C)C DTIVNEHSCKVQIB-IYWMVGAKSA-N 50302 InChI=1S/C20H32/c1-7-15(2)11-13-19(5)17(4)12-14-20(6)16(3)9-8-10-18(19)20/h7,9,17-18H,1-2,8,10-14H2,3-6H3/t17-,18+,19-,20-/m1/s1 C19814 CPD-10114 cpd21058 MNXM2736 Terpentedienyl diphosphate Terpentedienyl diphosphate C20H34O7P2 450 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C/C(=C\COP(=O)(OP(=O)(O)[O-])[O-])/CC[C@]1(C)[C@H](C)CC[C@]2([C@H]1CCC=C2C)C LKJRXYMJDDAXEN-LENLPTBCSA-K 50303;58821 InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18+,19-,20-/m1/s1 C19815 CPD-10113 cpd21059 MNXM5147 Elisabethatriene Elisabethatriene C20H32 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC[C@@H]([C@H]1CC[C@@H]([C@@H]2C1=CC(=C)CC2)C)C)C DTMNMDQQDKQKIE-INDMIFKZSA-N 52461 InChI=1S/C20H32/c1-14(2)7-6-8-16(4)19-12-10-17(5)18-11-9-15(3)13-20(18)19/h7,13,16-19H,3,6,8-12H2,1-2,4-5H3/t16-,17-,18+,19+/m0/s1 C19816 CPD-11424 cpd21060 MNXM4782 Phyllocladan-16alpha-ol Phyllocladan-16alpha-ol C20H34O 290 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@@]1(O)C[C@@]23C[C@@H]1CC[C@@H]3[C@@]1([C@@H](CC2)C(C)(C)CCC1)C FZSRMADKTOBCNT-PINDGCKHSA-N 53643 InChI=1S/C20H34O/c1-17(2)9-5-10-18(3)15(17)8-11-20-12-14(6-7-16(18)20)19(4,21)13-20/h14-16,21H,5-13H2,1-4H3/t14?,15-,16+,18-,19+,20+/m0/s1 C19817 cpd21061 MNXM1958 beta-Phellandrene beta-Phellandrene C10H16 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC([CH]1CCC(=C)C=C1)C LFJQCDVYDGGFCH-UHFFFAOYSA-N HMDB36081 48741;546332 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3 C19818 Beta-phellandrene cpd21062 MNXM5105 Cucurbitadienol Cucurbitadienol C30H50O 426 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC[C@H]([CH]1CC[C@@]2([C@]1(C)CC[C@@]1([CH]2CC=C2[CH]1CC[C@@H](C2(C)C)O)C)C)C)C WSPRAEIJBDUDRX-FBJXRMALSA-N 62456 InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-16-17-30(8)25-14-12-23-24(13-15-26(31)27(23,4)5)28(25,6)18-19-29(22,30)7/h10,12,21-22,24-26,31H,9,11,13-19H2,1-8H3/t21-,22-,24-,25-,26+,28+,29-,30+/m1/s1 C19819 CPD-11541 cpd21063 MNXM4899 (17Z)-Protosta-17(20),24-dien-3beta-ol (17Z)-Protosta-17(20),24-dien-3beta-ol C30H50O 426 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC/C(=C\1/CC[C@]2([CH]1CC[CH]1[C@]2(C)CC[CH]2[C@]1(C)CC[C@@H](C2(C)C)O)C)/C)C CKYVHRSYUPJCLG-PTZNGALWSA-N 62457;64430 InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23(22)12-13-25-28(6)17-16-26(31)27(4,5)24(28)15-19-30(25,29)8/h10,23-26,31H,9,11-19H2,1-8H3/b22-21-/t23-,24-,25-,26-,28-,29-,30-/m0/s1 C19820 CPD-13283 cpd21064 MNXM2837 2-Hydroxy-2-(hydroxymethyl)-2H-pyran-3(6H)-one 2-Hydroxy-2-(hydroxymethyl)-2H-pyran-3(6H)-one C6H8O4 144 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC1(CO)OCC=CC1=O FUJVJJBVXLPRQJ-UHFFFAOYSA-N 51835 InChI=1S/C6H8O4/c7-4-6(9)5(8)2-1-3-10-6/h1-2,7,9H,3-4H2 C19821 CPD-9435 cpd21065 MNXM114123 1,5-Anhydro-4-deoxy-D-glycero-hex-3-en-2-ulose 1,5-Anhydro-4-deoxy-D-glycero-hex-3-en-2-ulose C6H8O4 144 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1CC(=O)C(=O)CO1 XUKJGZOHRVCEJL-BYPYZUCNSA-N 50070;58806 InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h1,4,7-8H,2-3H2/t4-/m0/s1 C19822 CPD-9432 cpd21066 MNXM1784 UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hexos-4-ulose UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hexos-4-ulose C17H23N3O16P2 589 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@H]1[C@H](O[C@H](C(=O)[C@@H]1O)C)OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-] XBILTLYIKDPORV-QEEJMIEASA-L 52225;60101 InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-2/t6-,8+,10+,12+,13+,14+,15+,16+/m0/s1 C19823 CPD-10750 cpd21067 MNXM17050 D-5-Monosubstituted hydantoin D-5-Monosubstituted hydantoin C3H3N2O2R 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1nc([nH]c1*)[O-] 86339 C19824 D-5-Monosubstituted-Hydantoins cpd21068 MNXM18852 L-5-Monosubstituted hydantoin L-5-Monosubstituted hydantoin C3H3N2O2R 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1nc([nH]c1*)[O-] 86340 C19825 L-5-Monosubstituted-Hydantoins cpd21069 MNXM162524 1,5-Anhydro-4-deoxy-D-glycero-hex-1-en-3-ulose 1,5-Anhydro-4-deoxy-D-glycero-hex-1-en-3-ulose C6H8O4 144 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1CC(=O)C(=O)CO1 ZXCYXCIWKAILMP-BYPYZUCNSA-N 50071;58807 InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h3-4,7,9H,1-2H2/t4-/m0/s1 C19826 CPD-9433 cpd21070 MNXM5100 Colneleate Colneleate C18H29O3 294 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C=C\O/C=C/CCCCCCC(=O)[O-] HHZKKFXQEIBVEV-CXXUKANQSA-M HMDB30995 60956;60957 InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H,19,20)/p-1/b10-7-,16-13+,17-14+ C19827 CPD-8679 cpd21071 MNXM5062 Arabidiol Arabidiol C30H52O2 444 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC[C@]([C@@H]1CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)(O)C)/CCC=C(C)C KCSCTOANDBOIGV-ZFAZNOKVSA-N 62417 InChI=1S/C30H52O2/c1-21(2)11-9-12-22(3)13-10-18-30(8,32)25-15-14-24-28(6)20-17-26(31)27(4,5)23(28)16-19-29(24,25)7/h11,13,23-26,31-32H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,24+,25+,26-,28-,29+,30+/m0/s1 C19828 CPD-10307 cpd21072 MNXM4560 Dammarenediol II Dammarenediol II C30H52O2 444 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C NLHQJXWYMZLQJY-TXNIMPHESA-N 62416 InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,27+,28-,29-,30+/m1/s1 C19829 CPD-9240 cpd21073 MNXM4158 (1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate (1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate C7H9NO3 155 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]1C=CCC(=O)[C@H]1[NH3+] AQGCSVBPRRQXIN-XINAWCOVSA-N 60857;60862 InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6+/m1/s1 C19831 CPD-9521 cpd21074 MNXM4843 Thalianol Thalianol C30H50O 426 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC[C@@H]([C@@]1(C)CCC2=C1CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)/CCC=C(C)C DGAGPZOBTQYNRE-VMSIWEJCSA-N 52317;58888 InChI=1S/C30H50O/c1-21(2)11-9-12-22(3)13-10-14-23(4)29(7)19-17-25-24(29)15-16-26-28(5,6)27(31)18-20-30(25,26)8/h11,13,23,26-27,31H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,26+,27+,29-,30-/m1/s1 C19832 CPD-10263 cpd21075 MNXM5168 Germanicol Germanicol C30H50O 426 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C2=CC(C)(C)CC1)C)C)C QMUXVPRGNJLGRT-PNTWTTAKSA-N 62455 InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h19-20,22-24,31H,9-18H2,1-8H3/t20-,22+,23-,24+,27-,28+,29-,30-/m1/s1 C19833 GERMANICOL cpd21076 MNXM5706 Dammara-20,24-diene Dammara-20,24-diene C30H50 410 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCCC(=C)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)C)C SEXOMBPXHYAKHY-YCJSVCQFSA-N 62447 InChI=1S/C30H50/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h11,23-26H,3,9-10,12-20H2,1-2,4-8H3/t23-,24-,25+,26-,28+,29-,30-/m1/s1 C19834 CPD-10642 cpd21077 MNXM5651 Camelliol C Camelliol C C30H50O 426 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C=C(/CC[C@@H]1C(=CC[C@@H](C1(C)C)O)C)\C)/CC/C=C(/CCC=C(C)C)\C CIDHBCQEXDUWEB-HJSIMFEZSA-N HMDB33195 62452 InChI=1S/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-21-28-27(6)20-22-29(31)30(28,7)8/h13-15,18,20,28-29,31H,9-12,16-17,19,21-22H2,1-8H3/b24-14+,25-18+,26-15+/t28-,29+/m1/s1 C19835 CPD-13285 cpd21078 MNXM1687 Halima-5(6),13-dien-15-yl diphosphate Halima-5(6),13-dien-15-yl diphosphate C20H34O7P2 450 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C/C(=C\COP(=O)(OP(=O)(O)[O-])[O-])/CC[C@]1(C)[C@@H](C)CC=C2[C@H]1CCCC2(C)C BPSHPRCHMGHBGC-AHKHSGQUSA-K 50388;63713;58822 InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t16-,18+,20+/m0/s1 C19836 CPD-10116 cpd21079 MNXM4016 Indole-3-carboxylate Indole-3-carboxylate C9H6NO2 161 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1c[nH]c2c1cccc2 KMAKOBLIOCQGJP-UHFFFAOYSA-M HMDB03320 24809;49657;62448 InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)/p-1 C19837 CPD-13135 cpd21080 MNXM5371 D-erythro-3-Hydroxyaspartate D-erythro-3-Hydroxyaspartate C4H6NO5 149 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([C@@H](C(=O)[O-])O)[NH3+] YYLQUHNPNCGKJQ-NCGGTJAESA-M 60893;60894 InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2+/m1/s1 C19838 CPD-12739 cpd21081 MNXM6856 4,4'-Diaponeurosporen-4-al 4,4'-Diaponeurosporen-4-al C30H40O 416 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C XDVAYNOICRRSLG-ZVLLIQJTSA-N 79065 InChI=1S/C30H40O/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)24-31/h8-9,11-16,18-24H,10,17H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+ C19839 CPD-9912 cpd21082 MNXM2632 4,4'-Diapophytofluene 4,4'-Diapophytofluene C30H46 406 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/CC/C=C(/CCC=C(C)C)\C XJMTWNXFNQAKGS-AXODYVGMSA-N 62739;62740 InChI=1S/C30H46/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13,15-18,21,23-24H,11-12,14,19-20,22H2,1-8H3/b10-9+,21-13+,27-17+,28-18+,29-23+,30-24+ C19840 CPD-9908 cpd21083 MNXM2631 4,4'-Diapo-zeta-carotene 4,4'-Diapo-zeta-carotene C30H44 404 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C=C/C=C(/CCC=C(C)C)\C JJMKRPXUHIPSAW-ZOKJSSERSA-N 62741;62742 InChI=1S/C30H44/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13-18,21-24H,11-12,19-20H2,1-8H3/b10-9+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+ C19841 CPD-9910 cpd21084 MNXM20373 Peptidoglycan-D-glucosamine Peptidoglycan-D-glucosamine C17H28N3O10R 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)[C@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2[NH3+])O)*)[C@@H](CO)O[C@H]([C@@H]1NC(=O)C)O*)C C19842 cpd21085 MNXM8339 L-Asp(4-L-Arg) L-Asp(4-L-Arg) C10H19N5O5 289 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(C[C@@H](C(=O)[O-])[NH3+])N[C@H](C(=O)[O-])CCCNC(=[NH2+])N QCGCETFHYOEVAI-WDSKDSINSA-N 55435 InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1 C19843 CPD-14415 cpd21086 MNXM4909 (1S,3R)-3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate (1S,3R)-3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate C8H9Cl2O2 208 ModelSEED -1 1 0 null 0 10000000 10000000 null null null ClC(=C[C@H]1[C@@H](C1(C)C)C(=O)[O-])Cl LLMLSUSAKZVFOA-UJURSFKZSA-M 62528;62531 InChI=1S/C8H10Cl2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/p-1/t4-,6+/m0/s1 C19844 CPD-13114 cpd21087 MNXM12695 Pimelyl-[acyl-carrier protein] Pimelyl-[acyl-carrier protein] C7H11O3RS 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)CCCCCC(=O)[O-] C19845 pimACP Pimeloyl-ACPs cpd21088 MNXM12694 Pimelyl-[acyl-carrier protein] methyl ester Pimelyl-[acyl-carrier protein] methyl ester C8H13O3RS 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)CCCCCC(=O)OC C19846 pmeACP Pimeloyl-ACP-methyl-esters cpd21089 MNXM17197 Demethylmenaquinol Demethylmenaquinol C20H24O2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\Cc1cc(O)c2c(c1O)cccc2)/CCC=C(C)C InChI=1S/C20H24O2/c1-14(2)7-6-8-15(3)11-12-16-13-19(21)17-9-4-5-10-18(17)20(16)22/h4-5,7,9-11,13,21-22H,6,8,12H2,1-3H3/b15-11+ C19847 Demethylmenaquinols cpd21090 MNXM3054 Adenylated molybdopterin Adenylated molybdopterin C20H23N10O12P2S2 724 ModelSEED -3 1 0 null 0 10000000 10000000 null null null Nc1nc2N[C@@H]3O[C@H](COP(=O)(OP(=O)(OC[C@H]4O[C@H]([C@@H]([C@@H]4O)O)n4cnc5c4ncnc5N)[O-])[O-])C(=S)[CH]([C@@H]3Nc2c(=O)[nH]1)S XJXFAXLUOKQPAQ-YPRLVJTJSA-K HMDB59628 62727;62728 InChI=1S/C20H26N10O12P2S2/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15/h3-7,10-11,18-19,26,31-32,45-46H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H4,22,27,28,29,33)/p-3/t5-,6-,7+,10-,11-,18-,19-/m1/s1 C19848 mptamp CPD-8122 cpd21091 MNXM56578 HIV1 protease HIV1 protease null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C19849 cpd21092 MNXM5542 4-O-Phosphohygromycin B 4-O-Phosphohygromycin B C20H39N3O16P 607 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H]([NH3+])C[C@@H]([C@H]2OP(=O)([O-])[O-])[NH2+]C)[C@@H]2[C@H]([C@H]1O)OC1(O2)O[C@H]([C@H](CO)[NH3+])[C@@H]([C@@H]([C@H]1O)O)O SYTZKXOAVUXHFS-DMVNDESQSA-O 52138;59917 InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(26)15(14(7)39-40(31,32)33)35-19-17-16(10(27)8(4-25)34-19)37-20(38-17)18(30)12(29)11(28)13(36-20)6(22)3-24/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6?,7+,8-,9+,10+,11-,12+,13-,14-,15-,16+,17+,18-,19+,20-/m1/s1 C19850 cpd21093 MNXM6154 ADP-ribose 1'',2''-phosphate ADP-ribose 1'',2''-phosphate C15H19N5O16P3 621 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(OC[C@H]2O[C@H]3[C@@H]([C@@H]2O)OP(=O)(O3)[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N NPSPRYXPOGPCPM-KEOHHSTQSA-K 48582;76596 InChI=1S/C15H22N5O16P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-37(24,25)36-38(26,27)31-2-6-9(22)11-15(33-6)35-39(28,29)34-11/h3-6,8-11,14-15,21-23H,1-2H2,(H,24,25)(H,26,27)(H,28,29)(H2,16,17,18)/p-3/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C19851 CPD-9007 cpd21094 MNXM5314 tritrans,heptacis-Undecaprenyl diphosphate tritrans,heptacis-Undecaprenyl diphosphate C55H90O7P2 926 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(OP(=O)(O)[O-])[O-])/C)/C)/C)/C)/CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C NTXGVHCCXVHYCL-RTRZQXHFSA-K 60388;60464 InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29+,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C19852 CPD-12461 cpd21095 MNXM22106 trans,polycis-Polyprenyl diphosphate trans,polycis-Polyprenyl diphosphate C20H36O7P2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C/CC/C(=C\COP(=O)(OP(=O)(O)[O-])[O-])/C)/CC/C=C(/CCC=C(C)C)\C InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13-,20-15- C19853 cpd21096 MNXM2980 D-GlcA-beta-(1->2)-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol D-GlcA-beta-(1->2)-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol C79H127O28P2 1588 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O)O BZESDHPZHQIIGZ-LNZPCPEVSA-K 61201;61227 InChI=1S/C79H130O28P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-98-108(94,95)107-109(96,97)106-78-69(90)67(88)71(61(47-82)101-78)102-77-70(91)72(63(84)60(46-81)99-77)103-79-74(65(86)62(83)59(45-80)100-79)105-76-68(89)64(85)66(87)73(104-76)75(92)93/h23,25,27,29,31,33,35,37,39,41,43,59-74,76-91H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,92,93)(H,94,95)(H,96,97)/p-3/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65+,66+,67-,68-,69-,70-,71-,72+,73+,74+,76+,77+,78-,79-/m1/s1 C19854 CPD-12771 cpd21097 MNXM2971 D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol C73H120O22P2 1412 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O)O USQFNTGHPUIHAS-KQIVHAJBSA-L 61251;61252 InChI=1S/C73H122O22P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-88-96(84,85)95-97(86,87)94-73-67(82)65(80)69(61(47-76)91-73)92-72-68(83)70(63(78)60(46-75)90-72)93-71-66(81)64(79)62(77)59(45-74)89-71/h23,25,27,29,31,33,35,37,39,41,43,59-83H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,84,85)(H,86,87)/p-2/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65-,66+,67-,68-,69-,70+,71-,72+,73-/m1/s1 C19855 CPD-12769 cpd21098 MNXM5639 D-Glc-beta-(1->4)-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol D-Glc-beta-(1->4)-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol C67H110O17P2 1250 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O HHYLATBINJGPSB-DJAXFCFISA-L 61240;61247 InChI=1S/C67H112O17P2/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-79-85(75,76)84-86(77,78)83-67-64(74)62(72)65(59(46-69)81-67)82-66-63(73)61(71)60(70)58(45-68)80-66/h23,25,27,29,31,33,35,37,39,41,43,58-74H,13-22,24,26,28,30,32,34,36,38,40,42,44-46H2,1-12H3,(H,75,76)(H,77,78)/p-2/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60-,61+,62-,63-,64-,65-,66+,67-/m1/s1 C19856 cpd21099 MNXM3223 D-Man-beta-(1->4)-GlcA-beta-(1->2)-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol D-Man-beta-(1->4)-GlcA-beta-(1->2)-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol C85H137O33P2 1750 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O)O)O)O XFMBRXXBELNQLT-OAHMHHMFSA-K 61211;61230 InChI=1S/C85H140O33P2/c1-49(2)23-13-24-50(3)25-14-26-51(4)27-15-28-52(5)29-16-30-53(6)31-17-32-54(7)33-18-34-55(8)35-19-36-56(9)37-20-38-57(10)39-21-40-58(11)41-22-42-59(12)43-44-107-119(103,104)118-120(105,106)117-84-73(99)69(95)75(63(48-89)111-84)112-83-74(100)76(66(92)62(47-88)109-83)113-85-78(68(94)65(91)61(46-87)110-85)115-82-72(98)70(96)77(79(116-82)80(101)102)114-81-71(97)67(93)64(90)60(45-86)108-81/h23,25,27,29,31,33,35,37,39,41,43,60-79,81-100H,13-22,24,26,28,30,32,34,36,38,40,42,44-48H2,1-12H3,(H,101,102)(H,103,104)(H,105,106)/p-3/b50-25+,51-27+,52-29-,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-/t60-,61-,62-,63-,64-,65-,66-,67+,68+,69-,70-,71+,72-,73-,74-,75-,76+,77+,78+,79+,81+,82-,83+,84-,85-/m1/s1 C19857 CPD-12772 cpd21100 MNXM14279 2-Methoxy-6-all-trans-polyprenyl-1,4-benzoquinol 2-Methoxy-6-all-trans-polyprenyl-1,4-benzoquinol C17H24O3 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(O)cc(c1O)C/C=C(/CCC=C(C)C)\C SOEJSSSCVQVNAV-UHFFFAOYSA-N 84166 InChI=1S/C12H16O3/c1-8(2)4-5-9-6-10(13)7-11(15-3)12(9)14/h4,6-7,13-14H,5H2,1-3H3 C19858 2-Methoxy-6-Polyprenyl-14-Benzoquinols cpd21101 MNXM14984 6-Methoxy-3-methyl-2-all-trans-polyprenyl-1,4-benzoquinol 6-Methoxy-3-methyl-2-all-trans-polyprenyl-1,4-benzoquinol C18H26O3 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(O)c(c(c1O)C/C=C(/CCC=C(C)C)\C)C 84167 C19859 6Methoxy5Methyl2Polyprenyl14Benzoquinol cpd21102 MNXM14246 2-Hydroxy fatty acid 2-Hydroxy fatty acid null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 10283;76176 C05102 2-Hydroxy-Fatty-Acids cpd21103 MNXM14559 3-Hydroxy fatty acid 3-Hydroxy fatty acid null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 59845;84196 C19861 cpd21104 MNXM5814 Lupan-3beta,20-diol Lupan-3beta,20-diol C30H52O2 444 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(O)(C)C)C)C)C YDNYDUBBAZTLTQ-LIVJDELJSA-N 62735 InChI=1S/C30H52O2/c1-25(2)21-12-16-30(8)22(28(21,6)15-13-23(25)31)10-9-20-24-19(26(3,4)32)11-14-27(24,5)17-18-29(20,30)7/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21+,22-,23+,24-,27-,28+,29-,30-/m1/s1 C19863 CPD-6951 cpd21105 MNXM4896 trans-Permethrin trans-Permethrin C21H20Cl2O3 390 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC(=C[C@H]1[C@@H](C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl RLLPVAHGXHCWKJ-PKOBYXMFSA-N 62523 InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19+/m0/s1 C19864 CPD-13112 cpd21106 MNXM2729 Soyasaponin III Soyasaponin III C42H67O14 796 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)[O-])O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O OKIHRVKXRCAJFQ-AHBDIROXSA-M HMDB34651 62867;62911 InChI=1S/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)/p-1/t21-,22+,23+,24+,25+,26-,27-,28-,29-,30-,31+,32-,33+,35-,36+,38+,39-,40+,41+,42+/m0/s1 C19865 CPD-13254 cpd21107 MNXM6343 N-Acetyl-beta-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide N-Acetyl-beta-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide C39H69N2O18R 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C\[CH]([CH](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O 62869 C19866 cpd21108 MNXM2503 beta-D-Glucosyl crocetin beta-D-Glucosyl crocetin C26H33O9 490 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)[O-])\C)\C)/C)/C)[C@@H]([C@H]([C@@H]1O)O)O ZVGODNZUEWDIPM-YXRLTKITSA-M 62765;62766 InChI=1S/C26H34O9/c1-16(11-7-13-18(3)24(31)32)9-5-6-10-17(2)12-8-14-19(4)25(33)35-26-23(30)22(29)21(28)20(15-27)34-26/h5-14,20-23,26-30H,15H2,1-4H3,(H,31,32)/p-1/b6-5+,11-7+,12-8+,16-9+,17-10+,18-13+,19-14+/t20-,21-,22+,23-,26+/m1/s1 C19867 CPD-8663 cpd21109 MNXM4491 Bis(beta-D-glucosyl) crocetin Bis(beta-D-glucosyl) crocetin C32H44O14 652 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)\C)\C)/C)/C)[C@@H]([C@H]([C@@H]1O)O)O QBZWPZHDUZGTLS-IIDMIUPYSA-N 62768 InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(41)45-31-27(39)25(37)23(35)21(15-33)43-31)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(40)26(38)24(36)22(16-34)44-32/h5-14,21-28,31-40H,15-16H2,1-4H3/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31+,32+/m1/s1 C19868 CPD-8667 cpd21110 MNXM4484 beta-D-Gentiobiosyl crocetin beta-D-Gentiobiosyl crocetin C32H43O14 652 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)[O-])\C)\C)/C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O VULLCGFNYWDRHL-YJOFKXFJSA-M 62769;62770 InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/p-1/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31-,32+/m1/s1 C19869 CPD-8664 cpd21111 MNXM6099 4,6-CH3(COO-)C-D-Man-beta-(1->4)-D-GlcA-beta-(1->2)-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol 4,6-CH3(COO-)C-D-Man-beta-(1->4)-D-GlcA-beta-(1->2)-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol C88H138O35P2 1820 ModelSEED -4 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H]2COC(O[C@H]2[C@@H]([C@@H]1O)O)(C)C(=O)[O-])O)O)O)O)O RIYSMWRELQLQLB-JFOSXXDBSA-J 62858;62860 InChI=1S/C88H142O35P2/c1-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)44-45-111-124(106,107)123-125(108,109)122-85-73(100)68(95)75(63(48-91)114-85)116-84-74(101)77(66(93)62(47-90)112-84)117-86-79(67(94)65(92)61(46-89)113-86)119-83-72(99)70(97)78(80(120-83)81(102)103)118-82-71(98)69(96)76-64(115-82)49-110-88(13,121-76)87(104)105/h24,26,28,30,32,34,36,38,40,42,44,61-80,82-86,89-101H,14-23,25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,102,103)(H,104,105)(H,106,107)(H,108,109)/p-4/b51-26+,52-28+,53-30-,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-/t61-,62-,63-,64-,65-,66-,67+,68-,69-,70-,71+,72-,73-,74-,75-,76-,77+,78+,79+,80+,82+,83-,84+,85-,86-,88?/m1/s1 C19870 cpd21112 MNXM17827 N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine C7H10N4O 166 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CNCc1cnc(nc1N)C PVWNFAGYFUUDRC-UHFFFAOYSA-N 85895 InChI=1S/C7H10N4O/c1-5-10-3-6(2-9-4-12)7(8)11-5/h3-4H,2H2,1H3,(H,9,12)(H2,8,10,11) C19872 CPD-13577 cpd21113 MNXM9922 26-Hydroxycastasterone 26-Hydroxycastasterone C28H48O6 480 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]([C@@H]([C@H]([C@@H]([C@H]([C@H]1CC[CH]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)O)O)C)C GIHKVCBPOTYEGP-ZHTUDUEMSA-N 133216 InChI=1S/C28H48O6/c1-14(13-29)15(2)25(33)26(34)16(3)18-6-7-19-17-10-22(30)21-11-23(31)24(32)12-28(21,5)20(17)8-9-27(18,19)4/h14-21,23-26,29,31-34H,6-13H2,1-5H3/t14?,15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1 C19873 CPD-12500 cpd21114 MNXM9921 26-Hydroxybrassinolide 26-Hydroxybrassinolide C28H48O7 496 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]([C@@H]([C@H]([C@@H]([C@H]([C@H]1CC[CH]2[C@]1(C)CC[C@H]1[C@H]2COC(=O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)O)O)C)C WPKOZIBAIWHRJZ-AKUSXIJMSA-N 133461 InChI=1S/C28H48O7/c1-14(12-29)15(2)24(32)25(33)16(3)18-6-7-19-17-13-35-26(34)21-10-22(30)23(31)11-28(21,5)20(17)8-9-27(18,19)4/h14-25,29-33H,6-13H2,1-5H3/t14?,15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1 C19874 CPD-12501 cpd21115 MNXM4884 alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA C92H159N2O44P2 2064 ModelSEED -7 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]2O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O[C@@H]([C@H]([C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)O)OP(=O)([O-])[O-])CO[C@@]1(C[C@@H](O[C@@]2(C[C@@H](O)[C@H]([C@H](O2)[C@@H](CO[C@@]2(C[C@@H](O)[C@H]([C@H](O2)[C@@H](CO)O)O)C(=O)[O-])O)O)C(=O)[O-])[C@H]([C@H](O1)[C@@H](CO)O)O)C(=O)[O-])O CYXUODONHIAJMC-SGONGESZSA-G 86234;86379 InChI=1S/C92H166N2O44P2/c1-5-9-13-17-21-25-29-33-37-41-57(97)45-69(106)93-73-83(131-71(108)47-59(99)43-39-35-31-27-23-19-15-11-7-3)78(113)67(129-86(73)138-140(123,124)125)55-126-85-74(94-70(107)46-58(98)42-38-34-30-26-22-18-14-10-6-2)84(132-72(109)48-60(100)44-40-36-32-28-24-20-16-12-8-4)82(137-139(120,121)122)68(130-85)56-128-91(88(116)117)51-66(77(112)80(135-91)64(104)53-96)133-92(89(118)119)50-62(102)76(111)81(136-92)65(105)54-127-90(87(114)115)49-61(101)75(110)79(134-90)63(103)52-95/h57-68,73-86,95-105,110-113H,5-56H2,1-4H3,(H,93,106)(H,94,107)(H,114,115)(H,116,117)(H,118,119)(H2,120,121,122)(H2,123,124,125)/p-7/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,90-,91-,92-/m1/s1 C19875 CPD-12281 cpd21116 MNXM7891 alpha-Kdo-(2->8)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA alpha-Kdo-(2->8)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA C100H170N2O51P2 2284 ModelSEED -8 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]2O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O[C@@H]([C@H]([C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)O)OP(=O)([O-])[O-])CO[C@@]1(C[C@@H](O[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@H]([C@H](O3)[C@@H](CO)O)O)C(=O)[O-])[C@H]([C@H](O2)[C@@H](CO[C@@]2(C[C@@H](O)[C@H]([C@H](O2)[C@@H](CO)O)O)C(=O)[O-])O)O)C(=O)[O-])[C@H]([C@H](O1)[C@@H](CO)O)O)C(=O)[O-])O YUDIFBNYJUUXNK-CHQVSXKGSA-F 86236;86382 InChI=1S/C100H178N2O51P2/c1-5-9-13-17-21-25-29-33-37-41-59(106)45-73(116)101-77-89(144-75(118)47-61(108)43-39-35-31-27-23-19-15-11-7-3)83(124)71(142-92(77)153-155(136,137)138)57-139-91-78(102-74(117)46-60(107)42-38-34-30-26-22-18-14-10-6-2)90(145-76(119)48-62(109)44-40-36-32-28-24-20-16-12-8-4)88(152-154(133,134)135)72(143-91)58-141-98(94(127)128)51-69(81(122)86(149-98)67(114)55-105)147-100(96(131)132)52-70(146-99(95(129)130)50-64(111)80(121)85(150-99)66(113)54-104)82(123)87(151-100)68(115)56-140-97(93(125)126)49-63(110)79(120)84(148-97)65(112)53-103/h59-72,77-92,103-115,120-124H,5-58H2,1-4H3,(H,101,116)(H,102,117)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/p-8/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,97-,98-,99-,100-/m1/s1 C19876 CPD-12285 cpd21117 MNXM5005 4-O-Phospho-alpha-Kdo-(2->6)-lipid IVA 4-O-Phospho-alpha-Kdo-(2->6)-lipid IVA C76H136N2O33P3 1704 ModelSEED -7 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]2O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O[C@@H]([C@H]([C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)O)OP(=O)([O-])[O-])CO[C@@]1(C[C@@H](OP(=O)([O-])[O-])[C@H]([C@H](O1)[C@@H](CO)O)O)C(=O)[O-])O IAPZNWXPUSJMBU-ACUQGRCXSA-G 61589 InChI=1S/C76H143N2O33P3/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(85)77-65-71(106-63(87)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(90)59(104-74(65)111-114(99,100)101)51-102-73-66(78-62(86)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(107-64(88)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(110-113(96,97)98)60(105-73)52-103-76(75(91)92)49-58(109-112(93,94)95)67(89)69(108-76)57(84)50-79/h53-60,65-74,79-84,89-90H,5-52H2,1-4H3,(H,77,85)(H,78,86)(H,91,92)(H2,93,94,95)(H2,96,97,98)(H2,99,100,101)/p-7/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1 C19877 CPD-12286 cpd21118 MNXM4551 D-glycero-alpha-D-manno-Heptose 7-phosphate D-glycero-alpha-D-manno-Heptose 7-phosphate C7H13O10P 290 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]([C@H]1O[C@H](O)[C@H]([C@H]([C@@H]1O)O)O)COP(=O)([O-])[O-] SDADNVAZGVDAIM-QTNLNCNHSA-L 43786;60203 InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7+/m1/s1 C19878 CPD-12542 cpd21119 MNXM2656 D-glycero-alpha-D-manno-Heptose 1,7-bisphosphate D-glycero-alpha-D-manno-Heptose 1,7-bisphosphate C7H12O13P2 370 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O[C@@H]([C@H]1O[C@H](OP(=O)([O-])[O-])[C@H]([C@H]([C@@H]1O)O)O)COP(=O)([O-])[O-] LMTGTTLGDUACSJ-ZUHYCWGWSA-J 60205;60207 InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7-/m1/s1 C19879 CPD-12334 cpd21120 MNXM2657 D-glycero-alpha-D-manno-Heptose 1-phosphate D-glycero-alpha-D-manno-Heptose 1-phosphate C7H13O10P 290 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]1O[C@H](OP(=O)([O-])[O-])[C@H]([C@H]([C@@H]1O)O)O)O KMEJCSKJXSBBAN-ZUHYCWGWSA-L 61574 InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7-/m1/s1 C19880 CPD-12335 cpd21121 MNXM5166 GDP-D-glycero-alpha-D-manno-heptose GDP-D-glycero-alpha-D-manno-heptose C17H25N5O17P2 635 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2nc(N)[nH]c3=O)[O-])[O-])[C@H]([C@H]([C@@H]1O)O)O)O HRUXIQZFNLQZQA-LNASZZQASA-L 59969;59971 InChI=1S/C17H27N5O17P2/c18-17-20-13-6(14(30)21-17)19-3-22(13)15-10(28)7(25)5(36-15)2-35-40(31,32)39-41(33,34)38-16-11(29)8(26)9(27)12(37-16)4(24)1-23/h3-5,7-12,15-16,23-29H,1-2H2,(H,31,32)(H,33,34)(H3,18,20,21,30)/p-2/t4-,5-,7-,8+,9+,10-,11+,12-,15-,16-/m1/s1 C19881 CPD-12336 cpd21122 MNXM722761 D-glycero-D-manno-Heptose 7-phosphate D-glycero-D-manno-Heptose 7-phosphate C7H13O10P 290 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]([C@H]1O[CH](O)[C@H]([C@H]([C@@H]1O)O)O)COP(=O)([O-])[O-] SDADNVAZGVDAIM-ZUHYCWGWSA-L 28723;21032;4190;59955;60202;60204 InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7-/m1/s1 C07836;C19882 gmhep7p CPD-12543;D-ALPHABETA-D-HEPTOSE-7-PHOSPHATE cpd21123 MNXM167307 alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-[4-P-L-Ara4N]-lipid IVA alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-[4-P-L-Ara4N]-lipid IVA C89H159N3O40P2 1975 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]2O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O[C@@H]([C@H]([C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)O)OP(=O)(O[C@H]1OC[C@@H]([C@@H]([C@H]1O)O)[NH3+])[O-])CO[C@@]1(C[C@@H](O[C@@]2(C[C@@H](O)[C@H]([C@H](O2)[C@@H](CO)O)O)C(=O)[O-])[C@H]([C@H](O1)[C@@H](CO)O)O)C(=O)[O-])O QIVGFRSPDCVBFZ-FMIAHSSQSA-J 61755;61757 InChI=1S/C89H163N3O40P2/c1-5-9-13-17-21-25-29-33-37-41-56(95)45-67(102)91-71-81(125-69(104)47-58(97)43-39-35-31-27-23-19-15-11-7-3)76(109)65(123-84(71)131-133(115,116)117)54-121-83-72(92-68(103)46-57(96)42-38-34-30-26-22-18-14-10-6-2)82(126-70(105)48-59(98)44-40-36-32-28-24-20-16-12-8-4)80(130-134(118,119)132-85-77(110)73(106)60(90)53-120-85)66(124-83)55-122-88(86(111)112)50-64(75(108)79(128-88)63(101)52-94)127-89(87(113)114)49-61(99)74(107)78(129-89)62(100)51-93/h56-66,71-85,93-101,106-110H,5-55,90H2,1-4H3,(H,91,102)(H,92,103)(H,111,112)(H,113,114)(H,118,119)(H2,115,116,117)/p-4/t56-,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-,71-,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,88-,89-/m1/s1 C19883 cpd21124 MNXM12120 Lipid IIA Lipid IIA C73H137N3O26P2 1535 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O[C@H]3OC[C@@H]([C@@H]([C@H]3O)O)[NH3+])[O-])[C@@H]([C@H]([C@@H]2O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O[C@@H]([C@H]([C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)O)OP(=O)([O-])[O-])CO)O TYGQMXOPLFWYPM-ISFHUDAKSA-L 61734;61735;86226 InChI=1S/C73H139N3O26P2/c1-5-9-13-17-21-25-29-33-37-41-52(78)45-59(82)75-63-69(98-61(84)47-54(80)43-39-35-31-27-23-19-15-11-7-3)66(87)58(97-72(63)101-104(92,93)102-73-67(88)65(86)56(74)50-94-73)51-95-71-64(76-60(83)46-53(79)42-38-34-30-26-22-18-14-10-6-2)70(68(57(49-77)96-71)100-103(89,90)91)99-62(85)48-55(81)44-40-36-32-28-24-20-16-12-8-4/h52-58,63-73,77-81,86-88H,5-51,74H2,1-4H3,(H,75,82)(H,76,83)(H,92,93)(H2,89,90,91)/p-2/t52-,53-,54-,55-,56+,57-,58-,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,73-/m1/s1 C19884 CPD-13350 cpd21125 MNXM10647 alpha-Aminoadipate carrier protein LysW alpha-Aminoadipate carrier protein LysW C5H8NO4R 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)[O-])CCC(=O)[O-] C19885 cpd21126 MNXM12152 LysW-gamma-L-alpha-aminoadipate LysW-gamma-L-alpha-aminoadipate C11H17N2O7R 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)[O-])CCCC(=O)[O-] C19886 cpd21127 MNXM12154 LysW-gamma-L-alpha-aminoadipyl 6-phosphate LysW-gamma-L-alpha-aminoadipyl 6-phosphate C11H18N2O10PR 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)[O-])CCCC(=O)OP(=O)([O-])[O-] C19887 cpd21128 MNXM12153 LysW-gamma-L-alpha-aminoadipate 6-semialdehyde LysW-gamma-L-alpha-aminoadipate 6-semialdehyde C11H17N2O6R 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CCCC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH2+]* C19888 cpd21129 MNXM12155 LysW-gamma-L-lysine LysW-gamma-L-lysine C11H20N3O5R 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)[O-])CCCC[NH3+] C19889 cpd21130 MNXM10669 alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-[4-P-L-Ara4N]-lipid A alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-[4-P-L-Ara4N]-lipid A C115H207N3O42P2 2367 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC(=O)O[C@@H](CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]2O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O[C@@H]([C@H]1OP(=O)(O[C@H]1OC[C@@H]([C@@H]([C@H]1O)O)[NH3+])[O-])CO[C@@]1(C[C@@H](O[C@@]2(C[C@@H](O)[C@H]([C@H](O2)[C@@H](CO)O)O)C(=O)[O-])[C@H]([C@H](O1)[C@@H](CO)O)O)C(=O)[O-])CCCCCCCCCCC LXMYMRJTVHRJDS-QKIYZXJESA-J InChI=1S/C115H211N3O42P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(129)150-83(66-60-54-48-42-35-29-23-17-11-5)72-96(131)154-108-98(118-92(127)71-82(65-59-53-47-41-34-28-22-16-10-4)149-93(128)67-61-55-49-43-36-30-24-18-12-6)109(147-78-89-102(135)107(153-95(130)70-81(122)64-58-52-46-40-33-27-21-15-9-3)97(110(151-89)159-161(141,142)143)117-91(126)69-80(121)63-57-51-45-39-32-26-20-14-8-2)152-90(106(108)158-162(144,145)160-111-103(136)99(132)84(116)77-146-111)79-148-114(112(137)138)74-88(101(134)105(156-114)87(125)76-120)155-115(113(139)140)73-85(123)100(133)104(157-115)86(124)75-119/h80-90,97-111,119-125,132-136H,7-79,116H2,1-6H3,(H,117,126)(H,118,127)(H,137,138)(H,139,140)(H,144,145)(H2,141,142,143)/p-4/t80-,81-,82-,83-,84+,85-,86-,87-,88-,89-,90-,97-,98-,99+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,114-,115-/m1/s1 C19890 cpd21131 MNXM127 D-chiro-Inositol D-chiro-Inositol C6H12O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](O)[C@@H](O)[C@@H]([C@H]([C@H]1O)O)O CDAISMWEOUEBRE-GPIVLXJGSA-N HMDB00211;HMDB02256;HMDB34220 426910;429130 17268;10601;12826;12831;25451;43559;24848;27372;19183;4200;52772 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- C00137;C19891 inost CPD-8052;MYO-INOSITOL cpd21132 MNXM2485 4'-Apo-beta,psi-caroten-4'-al 4'-Apo-beta,psi-caroten-4'-al C35H46O 482 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C)/C FTQSFEZUHZHOAT-BRZOAGJPSA-N 53157 InChI=1S/C35H46O/c1-28(17-11-19-30(3)20-13-22-32(5)27-36)15-9-10-16-29(2)18-12-21-31(4)24-25-34-33(6)23-14-26-35(34,7)8/h9-13,15-22,24-25,27H,14,23,26H2,1-8H3/b10-9+,17-11+,18-12+,20-13+,25-24+,28-15+,29-16+,30-19+,31-21+,32-22+ C19892 CPD-12935 cpd21133 MNXM4947 10-epi-gamma-Eudesmol 10-epi-gamma-Eudesmol C15H26O 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=C2C[C@@H](CC[C@@]2(CCC1)C)C(O)(C)C WMOPMQRJLLIEJV-DOMZBBRYSA-N 62514 InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3/t12-,15+/m1/s1 C19893 CPD-11433 cpd21134 MNXM4935 1,1'-Dihydroxy-1,1',2,2'-tetrahydrolycopene 1,1'-Dihydroxy-1,1',2,2'-tetrahydrolycopene C40H60O2 572 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCCC(O)(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/CCCC(O)(C)C)\C)\C FOHPEEJTFCJHNI-FIKDCGPASA-N 63065 InChI=1S/C40H60O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-16,19-28,41-42H,17-18,29-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,26-16+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C19894 CPD-13714 cpd21135 MNXM37029 4'-Methoxyflavanone 4'-Methoxyflavanone C16H14O3 254 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc(cc1)[CH]1CC(=O)c2c(O1)cccc2 63329 C19895 4-Methoxyflavanones cpd21136 MNXM48847 Debromohymenialdisine Debromohymenialdisine C11H11N5O2 245 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NC1=NC(=O)/C(=C/2\CCNC(=O)c3c2cc[nH]3)/N1 JYRJOQGKGMHTOO-VURMDHGXSA-O InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)/p+1/b8-6- C19897 cpd21137 MNXM106447 Manzamine A Manzamine A C36H46N4O 548 ModelSEED 2 1 0 null 0 10000000 10000000 null null null O[C@@]12CC/C=C/CCCC[NH+]3C[C@]4([C@H]2[NH+]2CCCCC=C[C@H]2C4)[C@H](C(=C1)c1nccc2c1[nH]c1c2cccc1)CC3 FUCSLKWLLSEMDQ-MKYGIPPKSA-P 66667 InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/p+2/b4-1-,13-7-/t26-,30-,34+,35-,36-/m0/s1 C19898 cpd21138 MNXM51494 Dolastatin 15 Dolastatin 15 C45H69N6O9 836 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COC1=CC(=O)N([C@H]1Cc1ccccc1)C(=O)[C@H](C(C)C)OC(=O)[CH]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H]([NH+](C)C)C(C)C)C)C(C)C LQKSHSFQQRCAFW-CTESYDLCSA-O InChI=1S/C45H68N6O9/c1-26(2)36(46-40(53)37(27(3)4)47(9)10)42(55)48(11)38(28(5)6)43(56)49-22-16-20-31(49)41(54)50-23-17-21-32(50)45(58)60-39(29(7)8)44(57)51-33(34(59-12)25-35(51)52)24-30-18-14-13-15-19-30/h13-15,18-19,25-29,31-33,36-39H,16-17,20-24H2,1-12H3,(H,46,53)/p+1/t31-,32?,33-,36-,37-,38-,39-/m0/s1 C19899 cpd21139 MNXM33247 12-epi-Scalaradial 12-epi-Scalaradial C27H40O4 428 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[C@H]1C(=CC[C@@H]2[C@]1(C)[C@H](OC(=O)C)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O ADWFEADZGIHPDE-VYGQJASISA-N InChI=1S/C27H40O4/c1-17(30)31-23-14-22-25(4)12-7-11-24(2,3)20(25)10-13-26(22,5)21-9-8-18(15-28)19(16-29)27(21,23)6/h8,15-16,19-23H,7,9-14H2,1-6H3/t19-,20-,21-,22+,23+,25-,26-,27+/m0/s1 C19900 cpd21140 MNXM60452 Luffariellolide Luffariellolide C25H38O3 386 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CCC1=CC(=O)O[CH]1O)/CC/C=C(/CCC1=C(C)CCCC1(C)C)\C POFVEFHJIVBKQF-QZPYEDBESA-N InChI=1S/C25H37O3/c1-18(11-7-13-21-17-23(26)28-24(21)27)9-6-10-19(2)14-15-22-20(3)12-8-16-25(22,4)5/h10-11,17,27H,6-9,12-16H2,1-5H3/q-1/b18-11+,19-10+ C19901 cpd21141 MNXM47600 Contignasterol Contignasterol C29H48O7 508 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1O[C@H](C[C@H](C1)C(C)C)[C@H]([C@H]1CC(=O)[C@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)[C@@H]([C@@H]2[C@]1(C)CC[C@H]([C@@H]2O)O)O)C IRHVLQMEQPABHG-GHFTVTFTSA-N InChI=1S/C29H48O7/c1-13(2)15-10-20(36-21(32)11-15)14(3)17-12-19(31)23-22-16(6-8-29(17,23)5)28(4)9-7-18(30)25(33)24(28)27(35)26(22)34/h13-18,20-27,30,32-35H,6-12H2,1-5H3/t14-,15+,16-,17+,18+,20+,21?,22+,23+,24+,25-,26+,27+,28+,29+/m0/s1 C19902 cpd21142 MNXM59782 Lasonolide A Lasonolide A C41H60O9 696 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@]1(C)[C@@H](C/C=C\C[C@@H](C(=O)OCC(=C)CCC(C)C)O)O[C@@H]2C[C@@H]1OC(=O)/C=C\C=C\C[C@@H]1C[C@H]([C@@H]([C@H](/C=C(/C=C\C/C=C/2)\C)O1)C)O XYYABYHBQHRGAT-QMGAAPKKSA-N InChI=1S/C41H60O9/c1-28(2)21-22-30(4)26-47-40(46)34(43)18-13-14-19-37-41(6,27-42)38-25-33(49-37)17-10-7-9-15-29(3)23-36-31(5)35(44)24-32(48-36)16-11-8-12-20-39(45)50-38/h8-15,17,20,23,28,31-38,42-44H,4,7,16,18-19,21-22,24-27H2,1-3,5-6H3/b11-8+,14-13-,15-9-,17-10+,20-12-,29-23+/t31-,32+,33-,34-,35+,36-,37+,38-,41+/m0/s1 C19903 cpd21143 MNXM59799 Latrunculin B Latrunculin B C20H29NO5S 395 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1SC[C@H](N1)[C@@]1(O)C[C@@H]2C[C@@H](O1)CC[C@H](C)/C=C\CC/C(=C\C(=O)O2)/C NSHPHXHGRHSMIK-JRIKCGFMSA-N 49703 InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1 C19904 cpd21144 MNXM51414 DMXB-A DMXB-A C19H20N2O2 308 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(OC)ccc1/C=C/1\CCCN=C1c1cccnc1 RPYWXZCFYPVCNQ-RVDMUPIBSA-N InChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3/b15-11+ C19905 cpd21145 MNXM65540 omega-Conotoxin omega-Conotoxin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C19906 cpd21146 MNXM2597 Pyrrole Pyrrole C4H5N 67 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc[nH]1 KAESVJOAVNADME-UHFFFAOYSA-N HMDB35924 19203;35556;35557;35558 InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H C19907 CPD-13300;CPD-13301;CPD-13302;Pyrroles cpd21147 MNXM5340 (+)-beta-Chamigrene (+)-beta-Chamigrene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CC[C@]2(CC1)C(=C)CCCC2(C)C WLNGPDPILFYWKF-HNNXBMFYSA-N 61746 InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3/t15-/m0/s1 C19908 CPD-8241 cpd21148 MNXM5833 N-Acetyl-alpha-neuraminate N-Acetyl-alpha-neuraminate C11H18NO9 309 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H]1O[C@](O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)[O-])O)O SQVRNKJHWKZAKO-YRMXFSIDSA-M HMDB00773 49026;45493;49025;58770 InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-1/t5-,6+,7+,8+,9+,11+/m0/s1 C19909 CPD0-1122 cpd21149 MNXM227 N-Acetyl-beta-neuraminate N-Acetyl-beta-neuraminate C11H18NO9 309 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H]1O[C@@](O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)[O-])O)O SQVRNKJHWKZAKO-LUWBGTNYSA-M HMDB00230;HMDB00800 17012;21620;29087;7214;35418;12471;12579;21617;33987;45744;58705 InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-1/t5-,6+,7+,8+,9+,11?/m0/s1 C00270;C19910 acnam CPD0-1123;N-ACETYLNEURAMINATE cpd21150 MNXM5057 Iminodiacetate Iminodiacetate C4H6NO4 133 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[NH2+]CC(=O)[O-] NBZBKCUXIYYUSX-UHFFFAOYSA-M HMDB11753 24785;24786;62745 InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)/p-1 C19911 CPD-10189 cpd21151 MNXM19682 N-Arachidonoyl-phosphatidylethanolamine N-Arachidonoyl-phosphatidylethanolamine C25H41NO7PR2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[CH](COP(=O)(OCCNC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[O-])O* 5694580 52571 C19912 cpd21152 MNXM75130 Phospho-anandamide Phospho-anandamide C22H36NO5P 427 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOP(=O)([O-])[O-] PZPHIQQEQWCEGG-DOFZRALJSA-L 131894 InChI=1S/C22H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28-29(25,26)27/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)(H2,25,26,27)/p-2/b7-6-,10-9-,13-12-,16-15- C19913 cpd21153 MNXM62833 Myriocin Myriocin C21H39NO6 401 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCC(=O)CCCCCC/C=C/C[C@H]([C@@H]([C@](C(=O)[O-])(CO)[NH3+])O)O ZZIKIHCNFWXKDY-GNTQXERDSA-N 582124 InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1 C19914 cpd21154 MNXM12818 Pyrazinoic acid Pyrazinoic acid C5H3N2O2 124 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1cnccn1 NIPZZXUFJPQHNH-UHFFFAOYSA-M HMDB59734;HMDB60645 71266;71311 InChI=1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9)/p-1 C19915 PYRAZINOIC-ACID cpd21155 MNXM55885 Halomon Halomon C10H15Br2Cl3 400 ModelSEED 0 1 0 null 0 10000000 10000000 null null null BrC[C@@](C(=C)Cl)(CC[C@H](C(Cl)(C)C)Br)Cl OVLCIYBVQSJPKK-PSASIEDQSA-N InChI=1S/C10H15Br2Cl3/c1-7(13)10(15,6-11)5-4-8(12)9(2,3)14/h8H,1,4-6H2,2-3H3/t8-,10-/m1/s1 C19916 cpd21156 MNXM68937 Pateamine Pateamine C31H47N3O4S 555 ModelSEED 2 1 0 null 0 10000000 10000000 null null null C[NH+](C/C=C(/C=C/C(=C/[C@H]1OC(=O)/C=C\C=C(/C)\C[C@H](C)OC(=O)C[C@@H](C[C@@H](c2nc(C1)sc2)C)[NH3+])/C)\C)C DSPNTLCJTJBXTD-IRNRRZNASA-P InChI=1S/C31H45N3O4S/c1-21(13-14-34(6)7)11-12-23(3)16-27-19-29-33-28(20-39-29)24(4)17-26(32)18-31(36)37-25(5)15-22(2)9-8-10-30(35)38-27/h8-13,16,20,24-27H,14-15,17-19,32H2,1-7H3/p+2/b10-8-,12-11+,21-13+,22-9+,23-16+/t24-,25-,26+,27+/m0/s1 C19917 cpd21157 MNXM5254 Parkeol Parkeol C30H50O 426 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C MLVSYGCURCOSKP-FXCPCPCLSA-N HMDB35128 63460 InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,15,21-22,24-26,31H,9,11-14,16-19H2,1-8H3/t21-,22-,24-,25+,26+,28-,29-,30+/m1/s1 C19918 CPD-13879 cpd21158 MNXM81369 Safranin Safranin C20H19ClN4 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc2nc3cc(C)c(=[NH2+])cc3n(c2cc1N)c1ccccc1.Cl OARRHUQTFTUEOS-UHFFFAOYSA-N InChI=1S/C20H18N4.ClH/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17;/h3-11H,1-2H3,(H3,21,22);1H C19919 cpd21159 MNXM50387 Diatoxanthin Diatoxanthin C40H54O2 566 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C#CC1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C HNYJHQMUSVNWPV-DRCJTWAYSA-N InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1 C19920 cpd21160 MNXM50314 Diadinoxanthin Diadinoxanthin C40H54O3 582 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C#CC1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)\C OGHZCSINIMWCSB-GHIQLMQGSA-N InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1 C19921 cpd21161 MNXM48344 Cytochrome c-554 Cytochrome c-554 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C19922 cpd21162 MNXM48348 Cytochrome P-460 Cytochrome P-460 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C19923 cpd21163 MNXM61374 Membrane-associated cytochrome c-552 Membrane-associated cytochrome c-552 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C19924 cpd21164 MNXM48341 Cytochrome c-550 Cytochrome c-550 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C19925 cpd21165 MNXM21383 Pseudoazurin Pseudoazurin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C19926 cpd21166 MNXM48334 Cytochrome b Cytochrome b null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 38551 C19927 cpd21167 MNXM62333 Molybdopterin guanine dinucleotide Molybdopterin guanine dinucleotide C20H21N10O13P2S2 738 ModelSEED -3 1 0 null 0 10000000 10000000 null null null Nc1nc2ncc(nc2c(=O)[nH]1)[CH](C(=S)[CH](COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)[nH]c2=O)[O-])[O-])O)S VQAGYJCYOLHZDH-ILXWUORBSA-K 30404;25374;30403;30405;30406;39830;44012;45054;60535 InChI=1S/C20H26N10O13P2S2/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34/h3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33)/p-3/t4-,5-,6+,9-,10-,17-,18-/m1/s1 C19928 mocogdp cpd21168 MNXM7567 N-alpha-Acetyl-L-2,4-diaminobutyrate N-alpha-Acetyl-L-2,4-diaminobutyrate C6H12N2O3 160 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](NC(=O)C)CC[NH3+] SUUKRBBXVBJLSS-YFKPBYRVSA-N 77583;77587 InChI=1S/C6H12N2O3/c1-4(9)8-5(2-3-7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1 C19929 cpd21169 MNXM83689 tert-Butylbicyclophosphorothionate tert-Butylbicyclophosphorothionate C8H15O3PS 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(C12COP(=S)(OC1)OC2)(C)C VTBHBNXGFPTBJL-UHFFFAOYSA-N InChI=1S/C8H15O3PS/c1-7(2,3)8-4-9-12(13,10-5-8)11-6-8/h4-6H2,1-3H3 C19930 cpd21170 MNXM5289 Raucaffrinoline Raucaffrinoline C21H24N2O3 352 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1[C@@H]2C[C@@H]3N([C@H]1C)[C@@H]1[CH]2[C@@H](OC(=O)C)[C@]2(C3=Nc3c2cccc3)C1 XIMPCXFLDSKALH-FXRWJBKJSA-N 63167 InChI=1S/C21H24N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,10,12-13,16-18,20,24H,7-9H2,1-2H3/t10-,12-,13-,16-,17-,18?,20+,21+/m0/s1 C19931 CPDMETA-13652 cpd21171 MNXM5260 Perakine Perakine C21H22N2O3 350 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[C@@H]1[C@@H]2C[C@@H]3N([C@H]1C)[C@@H]1[CH]2[C@@H](OC(=O)C)[C@]2(C3=Nc3c2cccc3)C1 GDXJMOGWONJRHL-FXRWJBKJSA-N 63168 InChI=1S/C21H22N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,9-10,12-13,16-18,20H,7-8H2,1-2H3/t10-,12-,13-,16-,17-,18?,20+,21+/m0/s1 C19932 CPDMETA-13651 cpd21172 MNXM5284 Prosolanapyrone II Prosolanapyrone II C18H24O4 304 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(/C=C/CCCC/C=C/C=C/C)oc(=O)c1CO FAKIZFXTXMMNRM-JHHIBIJLSA-N 38238 InChI=1S/C18H24O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-13,19H,7-10,14H2,1-2H3/b4-3+,6-5+,12-11+ C19933 CPD-13654 cpd21173 MNXM3086 Prosolanapyrone III Prosolanapyrone III C18H22O4 302 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C/C=C/CCCC/C=C/c1cc(OC)c(c(=O)o1)C=O KINNIEOBQSTCFI-JHHIBIJLSA-N 63164 InChI=1S/C18H22O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-14H,7-10H2,1-2H3/b4-3+,6-5+,12-11+ C19934 CPD-13656 cpd21174 MNXM18583 Azide Azide HN3 43 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [N-]=[N+]=[N-] JUINSXZKUKVTMD-UHFFFAOYSA-N InChI=1S/HN3/c1-3-2/h1H CPD-2841 cpd21175 MNXM4187 (9R,10E,12Z,15Z)-9-Hydroperoxyoctadeca-10,12,15-trienoate (9R,10E,12Z,15Z)-9-Hydroperoxyoctadeca-10,12,15-trienoate C18H29O4 310 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C=C\[C@@H](CCCCCCCC(=O)[O-])OO RWKJTIHNYSIIHW-RWUWUJKWSA-M 63237;63241 InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b4-3-,8-6-,14-11+/t17-/m0/s1 C19936 CPD-13767 cpd21176 MNXM5379 (8E,10R,12Z)-10-Hydroperoxy-8,12-octadecadienoate (8E,10R,12Z)-10-Hydroperoxy-8,12-octadecadienoate C18H31O4 312 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C[C@H](/C=C/CCCCCCC(=O)[O-])OO YONQBPOWOZLKHS-HLGVZOAESA-M 63324;64006 InChI=1S/C18H32O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h8,11-12,15,17,21H,2-7,9-10,13-14,16H2,1H3,(H,19,20)/p-1/b11-8-,15-12+/t17-/m1/s1 C19937 CPD-13769 cpd21177 MNXM2708 Pentalen-13-ol Pentalen-13-ol C15H24O 220 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC1=C[C@H]2C3([C@H]1CC[C@H]3C)CC(C2)(C)C UUWZJPBRBCIXLA-IKVITTDRSA-N 63243 InChI=1S/C15H24O/c1-10-4-5-13-11(8-16)6-12-7-14(2,3)9-15(10,12)13/h6,10,12-13,16H,4-5,7-9H2,1-3H3/t10-,12-,13+,15-/m1/s1 C19938 CPD-13616 cpd21178 MNXM2707 Pentalen-13-al Pentalen-13-al C15H22O 218 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CC1=C[C@H]2C3([C@H]1CC[C@H]3C)CC(C2)(C)C JWMGZDVPJPOYGL-IKVITTDRSA-N 63244 InChI=1S/C15H22O/c1-10-4-5-13-11(8-16)6-12-7-14(2,3)9-15(10,12)13/h6,8,10,12-13H,4-5,7,9H2,1-3H3/t10-,12-,13+,15-/m1/s1 C19939 CPD-13617 cpd21179 MNXM53276 Ferredoxin N Ferredoxin N null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C19940 cpd21180 MNXM53146 FdI FdI null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C19941 cpd21181 MNXM2592 11alpha-Hydroxy-beta-amyrin 11alpha-Hydroxy-beta-amyrin C30H50O2 442 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C UBUHIKQRNDOKCZ-JABDUKPASA-N 63177 InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20-24,31-32H,9-16,18H2,1-8H3/t20-,21+,22-,23-,24+,27+,28-,29+,30+/m0/s1 C19942 CPD-13666 cpd21182 MNXM2591 11-Oxo-beta-amyrin 11-Oxo-beta-amyrin C30H48O2 440 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C=C2[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C UKAIYBGRLWQHDQ-KWRVYEIKSA-N 63184 InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20,22-24,32H,9-16,18H2,1-8H3/t20-,22-,23-,24+,27+,28-,29+,30+/m0/s1 C19943 CPD-13667 cpd21183 MNXM4335 3-Hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione 3-Hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione C19H24O3 300 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2([C@H]([C@@H]1CCc1cc(O)ccc1C)CCC2=O)C ZWXONJFCJAGEBA-RRSHCKCTSA-N 63245 InChI=1S/C19H24O3/c1-12-3-5-14(20)11-13(12)4-6-15-16-7-8-18(22)19(16,2)10-9-17(15)21/h3,5,11,15-16,20H,4,6-10H2,1-2H3/t15?,16-,19-/m0/s1 C19944 CPD-13708 cpd21184 MNXM3852 3-Oxo-5,6-dehydrosuberyl-CoA 3-Oxo-5,6-dehydrosuberyl-CoA C29H39N7O20P3S 935 ModelSEED -5 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)CC(=O)C/C=C\CC(=O)[O-])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O IFFFDKYRRUVOFP-HURBHMQQSA-I 63253;63255 InChI=1S/C29H44N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h3-4,14-15,17,22-24,28,42-43H,5-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/p-5/b4-3+/t17-,22-,23-,24+,28-/m1/s1 C19945 3oxdhscoa CPD0-2364 cpd21185 MNXM2939 3-Oxo-5,6-dehydrosuberyl-CoA semialdehyde 3-Oxo-5,6-dehydrosuberyl-CoA semialdehyde C29H40N7O19P3S 919 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=CC/C=C\CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O XYGQIZWAZKPGNV-DCJDOUKZSA-J 63256;63257 InChI=1S/C29H44N7O19P3S/c1-29(2,24(42)27(43)32-8-7-19(39)31-9-11-59-20(40)12-17(38)6-4-3-5-10-37)14-52-58(49,50)55-57(47,48)51-13-18-23(54-56(44,45)46)22(41)28(53-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-4,10,15-16,18,22-24,28,41-42H,5-9,11-14H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-4/b4-3+/t18-,22-,23-,24+,28-/m1/s1 C19946 CPDMETA-13650 cpd21186 MNXM2117 dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose C16H26N3O14P2 547 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)[NH3+])O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O KVYJLJOGNUNRJK-FQLHZTMTSA-M 63286;63305;71484 InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-1/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1 C19947 CPD-13783 cpd21187 MNXM5730 dTDP-3-dimethylamino-3,6-dideoxy-alpha-D-galactopyranose dTDP-3-dimethylamino-3,6-dideoxy-alpha-D-galactopyranose C18H30N3O14P2 575 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)[NH+](C)C)O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O IJJNPDQFXCRKOA-ZESIZBGXSA-M 63202;63304 InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/p-1/t9-,10+,11-,12-,13+,14+,15-,17-/m1/s1 C19948 CPD-13784 cpd21188 MNXM40165 Acromelic acid A Acromelic acid A C13H12N2O7 310 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@H]1[C@H](C[NH2+][C@@H]1C(=O)[O-])c1ccc([nH]c1=O)C(=O)[O-] CWXNEBSQRIECMV-PJKMHFRUSA-L InChI=1S/C13H14N2O7/c16-9(17)3-6-7(4-14-10(6)13(21)22)5-1-2-8(12(19)20)15-11(5)18/h1-2,6-7,10,14H,3-4H2,(H,15,18)(H,16,17)(H,19,20)(H,21,22)/p-2/t6-,7+,10-/m0/s1 C19949 cpd21189 MNXM81451 Samandarine Samandarine C19H32NO2 305 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H]2[C@](C1)(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)[C@H]1C[NH2+][C@@H](C2)O1 HJCSQOSWSRPBOU-XTXNWKRWSA-O 36324 InChI=1S/C19H31NO2/c1-18-6-5-14-13(15(18)8-12(21)9-18)4-3-11-7-17-20-10-16(22-17)19(11,14)2/h11-17,20-21H,3-10H2,1-2H3/p+1/t11-,12+,13-,14+,15+,16+,17+,18-,19+/m1/s1 C19950 cpd21190 MNXM81452 Samandarone Samandarone C19H30NO2 303 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=C1C[C@@H]2[C@](C1)(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)[C@H]1C[NH2+][C@@H](C2)O1 XWTQFFNBWQHSFL-ZZOJTZHCSA-O InChI=1S/C19H29NO2/c1-18-6-5-14-13(15(18)8-12(21)9-18)4-3-11-7-17-20-10-16(22-17)19(11,14)2/h11,13-17,20H,3-10H2,1-2H3/p+1/t11-,13-,14+,15+,16+,17+,18-,19+/m1/s1 C19951 cpd21191 MNXM56678 HT-2 Toxin HT-2 Toxin C22H32O8 424 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(CC(=O)O[C@H]1C[C@@]2(COC(=O)C)[C@@H](C=C1C)O[C@H]1[C@@]3([C@]2(C)[C@H](O)[C@H]1O)CO3)C PNKLMTPXERFKEN-ZIOSACBISA-N InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3/t14-,15+,17+,18+,19+,20+,21+,22+/m0/s1 C19952 CPD-18504 cpd21192 MNXM48329 Cytochalasin A Cytochalasin A C29H35NO5 477 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@@H]1CCCC(=O)/C=C/C(=O)O[C@@]23[C@@H](/C=C/C1)[C@H](O)C(=C)[C@H]([C@H]3[C@@H](NC2=O)Cc1ccccc1)C ZMAODHOXRBLOQO-TZVKRXPSSA-N InChI=1S/C29H35NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,23-24,26-27,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,23+,24+,26+,27-,29-/m1/s1 C19953 cpd21193 MNXM48331 Cytochalasin B Cytochalasin B C29H37NO5 479 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@@H]1CCC[C@@H](O)/C=C/C(=O)O[C@@]23[C@@H](/C=C/C1)[C@H](O)C(=C)[C@H]([C@H]3[C@@H](NC2=O)Cc1ccccc1)C GBOGMAARMMDZGR-TYHYBEHESA-N 23527 InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1 C19954 cpd21194 MNXM75059 Phomopsin A Phomopsin A C36H44ClN6O12 788 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C[NH2+][C@@H]1C(=O)N[C@@H](C(=C)C)C(=O)N[C@H]([C@@](Oc2cc([C@H]1O)cc(c2O)Cl)(C)CC)C(=O)N1CC=C[C@H]1C(=O)N/C(=C(/CC)\C)/C(=O)N/C(=C/C(=O)[O-])/C(=O)[O-] FAFRRYBYQKPKSY-AJSRVUJESA-L HMDB30447 InChI=1S/C36H45ClN6O12/c1-8-17(5)25(32(50)39-20(35(53)54)15-23(44)45)41-30(48)21-11-10-12-43(21)34(52)29-36(6,9-2)55-22-14-18(13-19(37)28(22)47)27(46)26(38-7)33(51)40-24(16(3)4)31(49)42-29/h10-11,13-15,21,24,26-27,29,38,46-47H,3,8-9,12H2,1-2,4-7H3,(H,39,50)(H,40,51)(H,41,48)(H,42,49)(H,44,45)(H,53,54)/p-2/b20-15+,25-17+/t21-,24-,26-,27-,29+,36+/m0/s1 C19955 cpd21195 MNXM64375 Neoilludin A Neoilludin A C15H22O6 298 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@]1(C)[C@@H](O)C2=C([C@H]1O)[C@](C)(O)C1([C@@](C2=O)(C)O)CC1 ICXBWQYPMZJOAM-OMRNGCIESA-N InChI=1S/C15H22O6/c1-12(6-16)9(17)7-8(11(12)19)13(2,20)15(4-5-15)14(3,21)10(7)18/h9,11,16-17,19-21H,4-6H2,1-3H3/t9-,11+,12+,13-,14-/m0/s1 C19956 cpd21196 MNXM53122 Fasciculol E Fasciculol E C39H65NO11 723 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]([C@H]1CC[C@@]2([C@]1(C)[C@@H](O)CC1=C2CC[CH]2[C@]1(C)C[C@@H](O)[C@@H](C2(C)C)OC(=O)CC(CC(=O)NCC(=O)OC)(O)C)C)CC[C@H](C(O)(C)C)O XCIUFBDNARZOSJ-HNHLWXLESA-N HMDB35189 InChI=1S/C39H65NO11/c1-34(2)27-12-11-24-25(16-29(44)39(8)23(14-15-38(24,39)7)22(21-41)10-13-28(43)35(3,4)48)37(27,6)17-26(42)33(34)51-31(46)19-36(5,49)18-30(45)40-20-32(47)50-9/h22-23,26-29,33,41-44,48-49H,10-21H2,1-9H3,(H,40,45)/t22?,23-,26-,27?,28-,29+,33+,36?,37-,38+,39+/m1/s1 C19957 cpd21197 MNXM53123 Fasciculol F Fasciculol F C39H65NO11 723 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)CNC(=O)CC(CC(=O)O[C@@H]1C[C@]2(C)C3=C(CC[CH]2C([C@H]1O)(C)C)[C@]1([C@@]([C@H](C3)O)(C)[C@H](CC1)[CH](CC[C@H](C(O)(C)C)O)CO)C)(O)C YKNPFZYHSXIFMX-HNHLWXLESA-N HMDB35188 InChI=1S/C39H65NO11/c1-34(2)27-12-11-24-25(16-29(43)39(8)23(14-15-38(24,39)7)22(21-41)10-13-28(42)35(3,4)48)37(27,6)17-26(33(34)47)51-31(45)19-36(5,49)18-30(44)40-20-32(46)50-9/h22-23,26-29,33,41-43,47-49H,10-21H2,1-9H3,(H,40,44)/t22?,23-,26-,27?,28-,29+,33+,36?,37-,38+,39+/m1/s1 C19958 cpd21198 MNXM65624 Orellanine Orellanine C10H8N2O6 252 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]c1c(O)ccn(=O)c1c1n(=O)ccc(c1[O-])O JEWWXPOUSBVQKG-UHFFFAOYSA-M InChI=1S/C10H8N2O6/c13-5-1-3-11(17)7(9(5)15)8-10(16)6(14)2-4-12(8)18/h1-4,13-16H/p-1 C19959 cpd21199 MNXM3014 dTDP-3-dehydro-6-deoxy-alpha-D-galactopyranose dTDP-3-dehydro-6-deoxy-alpha-D-galactopyranose C16H22N2O15P2 546 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@H](C)[C@@H](C(=O)[C@H]1O)O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O GTUIYEAZCHHLMA-FFPQXXRNSA-L 63302;63303 InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,11+,13-,15-/m1/s1 C19960 CPD-13845 cpd21200 MNXM4126 UDP-4-amino-4,6-dideoxy-N-acetyl-beta-L-altrosamine UDP-4-amino-4,6-dideoxy-N-acetyl-beta-L-altrosamine C17H27N4O15P2 590 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@H]1[C@H](O[C@H]([C@@H]([C@@H]1O)[NH3+])C)OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-] FUUMLYWEEZBCQR-NAGKVERXSA-M 63389;63420 InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-1/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1 C19961 CPD-10751 cpd21201 MNXM3789 13-cis-Retinol 13-cis-Retinol C20H30O 286 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC/C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C FPIPGXGPPPQFEQ-HWCYFHEPSA-N HMDB06221 45479 InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13- C19962 CPD-13550 cpd21202 MNXM5969 Tuberculosinol Tuberculosinol C20H34O 290 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC/C=C(/CC[C@]1(C)[C@@H](C)CC=C2[C@H]1CCCC2(C)C)\C VHFDWNJLUATPID-AHKHSGQUSA-N 50387 InChI=1S/C20H34O/c1-15(11-14-21)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18,21H,6-8,10,12-14H2,1-5H3/b15-11+/t16-,18+,20+/m0/s1 C19963 CPD-10117 cpd21203 MNXM5355 (13S)-Isotuberculosinol (13S)-Isotuberculosinol C20H34O 290 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C[C@](CC[C@]1(C)[C@@H](C)CC=C2[C@H]1CCCC2(C)C)(O)C TXBORCBWDUAHAC-JQERWDHBSA-N 63180 InChI=1S/C20H34O/c1-7-19(5,21)13-14-20(6)15(2)10-11-16-17(20)9-8-12-18(16,3)4/h7,11,15,17,21H,1,8-10,12-14H2,2-6H3/t15-,17+,19+,20+/m0/s1 C19964 CPD-13850 cpd21204 MNXM491853 beta-D-4-Deoxy-delta4-GlcA-(1->4)-beta-D-Glc-(1->4)-alpha-L-Rha-(1->3)-beta-D-Glc beta-D-4-Deoxy-delta4-GlcA-(1->4)-beta-D-Glc-(1->4)-alpha-L-Rha-(1->3)-beta-D-Glc C24H37O20 646 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@@H]2[C@@H](O)[C@H](O)O[C@@H]([C@H]2O)CO)[C@@H]([C@H]([C@@H]1O[C@@H]1OC(=C[C@@H]([C@H]1O)O)C(=O)[O-])O)O JMDPLHPAGLYHCI-DPADXCMISA-M 62763;63254 InChI=1S/C24H38O20/c1-5-17(12(30)14(32)23(38-5)44-19-11(29)8(3-25)39-21(37)16(19)34)42-24-15(33)13(31)18(9(4-26)41-24)43-22-10(28)6(27)2-7(40-22)20(35)36/h2,5-6,8-19,21-34,37H,3-4H2,1H3,(H,35,36)/p-1/t5-,6-,8+,9+,10+,11+,12-,13+,14+,15+,16+,17-,18+,19-,21+,22-,23-,24-/m0/s1 cpd21205 MNXM491928 beta-D-Glc-(1->4)-alpha-L-Rha-(1->3)-beta-D-Glc beta-D-Glc-(1->4)-alpha-L-Rha-(1->3)-beta-D-Glc C18H32O15 488 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O CWVRQJBCBCTFLT-XXFCETQUSA-N 63259 InChI=1S/C18H32O15/c1-4-14(32-18-11(25)9(23)7(21)5(2-19)31-18)10(24)12(26)17(29-4)33-15-8(22)6(3-20)30-16(28)13(15)27/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8+,9-,10-,11+,12+,13+,14-,15-,16+,17-,18-/m0/s1 cpd21206 MNXM4425 8-Oxo-dGTP 8-Oxo-dGTP C10H12N5O14P3 523 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])n1c(=O)[nH]c2c1nc(N)[nH]c2=O BUZOGVVQWCXXDP-VPENINKCSA-J HMDB11615 2395852 63220;63222;77896 InChI=1S/C10H16N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/p-4/t3-,4+,5+/m0/s1 C19967 8-HYDROXYDEOXYGUANOSINE-5-TRIPHOSPHAT;CPD0-1905 cpd21207 MNXM2497 8-Oxo-dGMP 8-Oxo-dGMP C10H12N5O8P 363 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])n1c(=O)[nH]c2c1nc(N)[nH]c2=O AQIVLFLYHYFRKU-VPENINKCSA-L HMDB11670 2395817 63223;63224 InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/p-2/t3-,4+,5+/m0/s1 C19968 CPD-12365 cpd21208 MNXM9835 2-Hydroxy-dATP 2-Hydroxy-dATP C10H13N5O13P3 507 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])n1cnc2c1[nH]c(=O)nc2N UOACBPRDWRDEHJ-KVQBGUIXSA-J HMDB59593 2395822 63208;63209;77897 InChI=1S/C10H16N5O13P3/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/p-4/t4-,5+,6+/m0/s1 C19969 CPD-13851 cpd21209 MNXM5469 2-Hydroxy-dAMP 2-Hydroxy-dAMP C10H12N5O7P 347 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])n1cnc2c1[nH]c(=O)nc2N GEQDRKVFKBSPSW-KVQBGUIXSA-L HMDB59594 2395855 63211;63212 InChI=1S/C10H14N5O7P/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/p-2/t4-,5+,6+/m0/s1 C19970 CPD-13852 cpd21210 MNXM4860 UDP-2,4-bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose UDP-2,4-bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose C19H28N4O16P2 632 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@H]1[C@H](O[C@H]([C@@H]([C@@H]1O)NC(=O)C)C)OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-] KCAODEOZHCZEBC-SXTUWYCGSA-L 63417;63422 InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/p-2/t7-,10+,12-,13+,14+,15-,16+,17+,18+/m0/s1 C19971 CPD-10752 cpd21211 MNXM2913 2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose 2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose C10H18N2O5 246 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@H]1[C@H](C)O[C@@H]([C@@H]([C@H]1O)NC(=O)C)O NRXWTRNYICXMBF-SGZWNVLDSA-N 63283 InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/t4-,7-,8+,9-,10-/m0/s1 C19972 CPD-10753 cpd21212 MNXM2879 (+)-beta-Caryophyllene (+)-beta-Caryophyllene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CCCC(=C)[C@H]2[C@H](CC1)C(C2)(C)C NPNUFJAVOOONJE-IOMPXFEGSA-N 63190 InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m0/s1 C19973 CPD-13785 cpd21213 MNXM5343 (+)-Caryolan-1-ol (+)-Caryolan-1-ol C15H26O 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@]12CCC[C@](C2)(O)[C@H]2[C@H](CC1)C(C2)(C)C FUQAYSQLAOJBBC-MXYBEHONSA-N 63196 InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3/t11-,12+,14+,15-/m0/s1 C19974 CPD-13786 cpd21214 MNXM2851 2-Oxepin-2(3H)-ylideneacetyl-CoA 2-Oxepin-2(3H)-ylideneacetyl-CoA C29H38N7O18P3S 901 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)/C=C\1/CC=CC=CO1)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O ZQZCWPBSHHYCMM-BETJHJQZSA-J 63251;63252 InChI=1S/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-8-7-19(37)31-9-11-58-20(38)12-17-6-4-3-5-10-49-17)14-51-57(47,48)54-56(45,46)50-13-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-5,10,12,15-16,18,22-24,28,39-40H,6-9,11,13-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/b17-12-/t18-,22-,23-,24+,28-/m1/s1 C19975 2oxpaccoa CPD0-2363 cpd21215 MNXM88668 Valinopine Valinopine C10H15NO6 247 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@H](C(=O)[O-])[NH2+][C@H](C(=O)[O-])C(C)C OEZFTGUQNATVAL-SVRRBLITSA-L InChI=1S/C10H17NO6/c1-5(2)8(10(16)17)11-6(9(14)15)3-4-7(12)13/h5-6,8,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/p-2/t6-,8+/m1/s1 C19976 cpd21216 MNXM47237 Clitidine Clitidine C11H14N2O6 270 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=[NH2+])c(c1)C(=O)[O-] FYEBWHCXONMZDU-ZYUZMQFOSA-N InChI=1S/C11H14N2O6/c12-6-1-2-13(3-5(6)11(17)18)10-9(16)8(15)7(4-14)19-10/h1-3,7-10,12,14-16H,4H2,(H,17,18)/t7-,8-,9-,10-/m1/s1 C19977 cpd21217 MNXM81636 Sclerocitrin Sclerocitrin C36H18O17 726 ModelSEED -4 1 0 null 0 10000000 10000000 null null null Oc1ccc(cc1)/C(=C/1\OC(=O)/C(=C/2\CC(=O)[C@@]3([C@H]2[C@H]2C(=O)O[C@@H]4[C@]2([C@H]3C(=O)C4)[C-]2C(=O)O/C(=C(\c3ccc(cc3)O)/C(=O)[O-])/C2=O)O)/C1=O)/C(=O)[O-] SVYYSNVOFSSGHF-VYMFFPAYSA-J InChI=1S/C36H22O17/c37-13-5-1-11(2-6-13)19(30(43)44)27-25(41)21(32(47)52-27)15-9-17(40)36(50)22(15)23-33(48)51-18-10-16(39)29(36)35(18,23)24-26(42)28(53-34(24)49)20(31(45)46)12-3-7-14(38)8-4-12/h1-9,18,22-23,29,37-38,41-42,50H,10H2,(H,43,44)(H,45,46)/p-4/b27-19+,28-20+/t18-,22+,23-,29+,35+,36-/m0/s1 C19978 cpd21218 MNXM88624 Ustalic acid Ustalic acid C19H12O6 338 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C(=C/1\OCO\C1=C(\c1ccccc1)/C(=O)[O-])/c1ccccc1 KEGGPAWMZOAQMC-RYOQUFEFSA-L InChI=1S/C19H14O6/c20-18(21)14(12-7-3-1-4-8-12)16-17(25-11-24-16)15(19(22)23)13-9-5-2-6-10-13/h1-10H,11H2,(H,20,21)(H,22,23)/p-2/b16-14-,17-15- C19979 cpd21219 MNXM51525 Domesticine Domesticine C19H19NO4 325 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc2CCN([C@@H]3c2c(c1O)c1cc2OCOc2cc1C3)C ZMNSHBTYBQNBPV-ZDUSSCGKSA-N InChI=1S/C19H19NO4/c1-20-4-3-10-6-16(22-2)19(21)18-12-8-15-14(23-9-24-15)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/t13-/m0/s1 C19980 cpd21220 MNXM55092 Gloriosine Gloriosine C21H23NO6 385 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC HDSXDWASQCHADG-HNNXBMFYSA-N InChI=1S/C21H23NO6/c1-25-17-8-6-13-14(10-16(17)24)15(22-11-23)7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13/h6,8-11,15H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1 C19981 cpd21221 MNXM54835 Gelsedine Gelsedine C19H25N2O3 328 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[C@H]1[NH2+][C@@H]2[C@@H]3[C@@H]1C[C@H]([C@]1(C2)c2ccccc2N(C1=O)OC)OC3 LDBVYQSHIPCQPT-CTSQFDBHSA-O InChI=1S/C19H24N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,14-15,17,20H,3,8-10H2,1-2H3/p+1/t11-,12+,14-,15+,17-,19+/m1/s1 C19982 cpd21222 MNXM98189 Conhydrine Conhydrine C8H18NO 143 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[C@H]([C@H]1CCCC[NH2+]1)O VCCAAURNBULZRR-HTQZYQBOSA-O InChI=1S/C8H17NO/c1-2-8(10)7-5-3-4-6-9-7/h7-10H,2-6H2,1H3/p+1/t7-,8-/m1/s1 C19983 CPD-14511 cpd21223 MNXM46133 Cerberin Cerberin C32H48O9 576 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@H]1[C@H](OC(=O)C)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O)C LNJKZZWANFRAQV-ALAFLLKTSA-N 75049 InChI=1S/C32H47O9/c1-17-26(35)27(37-5)28(40-18(2)33)29(39-17)41-21-8-11-30(3)20(15-21)6-7-24-23(30)9-12-31(4)22(10-13-32(24,31)36)19-14-25(34)38-16-19/h14,16-17,20-24,26-29,35-36H,6-13,15H2,1-5H3/q-1/t17-,20+,21-,22-,23-,24+,26-,27+,28-,29-,30-,31+,32-/m0/s1 C19984 cpd21224 MNXM107187 Nantenine Nantenine C20H22NO4 339 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COc1c(OC)cc2c3c1c1cc4OCOc4cc1C[C@@H]3[NH+](CC2)C WSVWKHTVFGTTKJ-AWEZNQCLSA-O 68992 InChI=1S/C20H21NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/p+1/t14-/m0/s1 C19985 cpd21225 MNXM47610 Convalloside Convalloside C35H52O15 712 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O CYQFERAATPMJMF-CCTWBKODSA-N HMDB34195 InChI=1S/C35H51O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,14-16,18-22,24-31,36,39-45H,3-10,12-13H2,1-2H3/q-1/t16-,18-,19-,20-,21+,22+,24+,25-,26-,27+,28+,29-,30-,31-,32+,33-,34-,35-/m0/s1 C19986 cpd21226 MNXM65461 Oleandrin Oleandrin C32H47O9 575 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)O[CH-]2)OC(=O)C)C)C)O[C@H]([C@@H]1O)C MXYVSMXLKFVUHZ-XYXFTTADSA-N 59030 InChI=1S/C32H47O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,16-17,20-25,27-29,35-36H,6-11,13-15H2,1-5H3/q-1/t17-,20+,21-,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1 C19987 cpd21227 MNXM82852 Strophanthidin Strophanthidin C23H32O6 404 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O YNYSFGIYLQYMQE-GIMXSRRZSA-N 38178 InChI=1S/C23H31O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,12-13,15-18,25,27-28H,2-9,11H2,1H3/q-1/t15-,16-,17-,18+,20+,21-,22-,23-/m0/s1 C19988 cpd21228 MNXM83392 Taxine B Taxine B C33H46NO8 583 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=C(C[CH](c1ccccc1)[NH+](C)C)O[CH]1CCC2([CH](C1=C)[CH](O)C1(O)CC(=O)C(=C([CH]([CH]2O)OC(=O)C)C1(C)C)C)C XMZFIBDTPOUHMW-UHFFFAOYSA-O InChI=1S/C33H45NO8/c1-18-23(36)17-33(40)29(38)27-19(2)24(42-25(37)16-22(34(7)8)21-12-10-9-11-13-21)14-15-32(27,6)30(39)28(41-20(3)35)26(18)31(33,4)5/h9-13,22,24,27-30,38-40H,2,14-17H2,1,3-8H3/p+1 C19989 cpd21229 MNXM40145 Aconine Aconine C25H42NO9 499 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COC[C@@]12C[NH+](CC)[CH]3[C@]4([C@@H]2[C@@H](OC)[C@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3O)([C@H]([C@@H]2O)OC)O)O)[C@H](C[C@H]1O)OC SQMGCPHFHQGPIF-JIOYIOPFSA-O 132639 InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/p+1/t11-,12-,13+,14-,15+,16+,17-,18?,19-,20+,21+,22+,23-,24+,25-/m1/s1 C19990 cpd21230 MNXM52976 Euphornin Euphornin C33H44O9 584 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)O[CH]1[CH](C)C=CC(C)(C)[CH](OC(=O)C)C[CH](C(=C[CH]2C1(O)C[CH]([CH]2OC(=O)c1ccccc1)C)C)OC(=O)C BRVXVMOWTHQKHC-LVYIKVSWSA-N InChI=1S/C33H44O9/c1-19-14-15-32(7,8)28(40-23(5)35)17-27(39-22(4)34)20(2)16-26-29(42-31(37)25-12-10-9-11-13-25)21(3)18-33(26,38)30(19)41-24(6)36/h9-16,19,21,26-30,38H,17-18H2,1-8H3/b15-14-,20-16- C19991 cpd21231 MNXM80865 Rhodojaponin I Rhodojaponin I C24H36O8 452 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)O[C@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(=O)C)[C@]1([C@H]([C@]3(C)O)[C@H]3[C@@H](C1(C)C)O3)O)C[C@@]2(C)O BQXZYRJBFJGDSL-MCFSDBFISA-N InChI=1S/C24H36O8/c1-11(25)30-15-9-23-10-21(5,27)13(18(23)31-12(2)26)7-8-14(23)22(6,28)17-16-19(32-16)20(3,4)24(15,17)29/h13-19,27-29H,7-10H2,1-6H3/t13-,14+,15-,16+,17+,18+,19+,21-,22-,23+,24-/m1/s1 C19992 cpd21232 MNXM88938 Virol A Virol A C17H24O2 260 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC[C@@H](/C=C/C=C/C#CC#CCCCO)O UYZBGAFJAALREV-WHLLTAFYSA-N InChI=1S/C17H24O2/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18/h7,9,12,15,17-19H,2-3,10-11,13-14,16H2,1H3/b9-7+,15-12+/t17-/m0/s1 C19993 cpd21233 MNXM88939 Virol B Virol B C17H26O2 262 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCC/C=C\[C@@H](C#CC#CCCCO)O OZXJUTMPBYVTKB-IFCKCIONSA-N InChI=1S/C17H26O2/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18/h11,14,17-19H,2-6,8,10,13,16H2,1H3/b14-11-/t17-/m0/s1 C19994 cpd21234 MNXM62109 Microcystin RR Microcystin RR C49H75N13O12 1037 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@H]([C@H](/C=C(/C=C/[C@@H]1NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@@H](CCCNC(=[NH2+])N)NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)[O-])C)C)C(=O)[O-])\C)C)Cc1ccccc1 JIGDOBKZMULDHS-UUHBQKJESA-N 133296 InChI=1S/C49H75N13O12/c1-26(24-27(2)37(74-8)25-32-14-10-9-11-15-32)18-19-33-28(3)40(64)60-36(46(70)71)20-21-38(63)62(7)31(6)43(67)56-30(5)42(66)59-35(17-13-23-55-49(52)53)45(69)61-39(47(72)73)29(4)41(65)58-34(44(68)57-33)16-12-22-54-48(50)51/h9-11,14-15,18-19,24,27-30,33-37,39H,6,12-13,16-17,20-23,25H2,1-5,7-8H3,(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H,61,69)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)/b19-18+,26-24+/t27-,28-,29-,30+,33-,34-,35-,36+,37-,39+/m0/s1 C19995 cpd21235 MNXM62108 Microcystin RA Microcystin RA C46H67N10O12 952 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CO[C@H]([C@H](/C=C(/C=C/[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@@H](CCCNC(=[NH2+])N)NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)[O-])C)C)C(=O)[O-])\C)C)Cc1ccccc1 RVBWUYJOJNTTSZ-CGZJSGPVSA-M InChI=1S/C46H68N10O12/c1-24(22-25(2)35(68-9)23-31-14-11-10-12-15-31)17-18-32-26(3)38(58)54-34(44(64)65)19-20-36(57)56(8)30(7)42(62)51-29(6)41(61)53-33(16-13-21-49-46(47)48)43(63)55-37(45(66)67)27(4)39(59)50-28(5)40(60)52-32/h10-12,14-15,17-18,22,25-29,32-35,37H,7,13,16,19-21,23H2,1-6,8-9H3,(H,50,59)(H,51,62)(H,52,60)(H,53,61)(H,54,58)(H,55,63)(H,64,65)(H,66,67)(H4,47,48,49)/p-1/b18-17+,24-22+/t25-,26-,27-,28-,29+,32-,33-,34+,35-,37+/m0/s1 C19996 cpd21236 MNXM62110 Microcystin YR Microcystin YR C52H71N10O13 1044 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CO[C@H]([C@H](/C=C(/C=C/[C@@H]1NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@@H](Cc2ccc(cc2)O)NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)[O-])C)C)C(=O)[O-])\C)C)Cc1ccccc1 OWHASZQTEFAUJC-GJRPNUFSSA-M InChI=1S/C52H72N10O13/c1-28(25-29(2)41(75-8)27-34-13-10-9-11-14-34)16-21-37-30(3)44(65)59-39(50(71)72)22-23-42(64)62(7)33(6)47(68)56-32(5)46(67)60-40(26-35-17-19-36(63)20-18-35)49(70)61-43(51(73)74)31(4)45(66)58-38(48(69)57-37)15-12-24-55-52(53)54/h9-11,13-14,16-21,25,29-32,37-41,43,63H,6,12,15,22-24,26-27H2,1-5,7-8H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/p-1/b21-16+,28-25+/t29-,30-,31-,32+,37-,38-,39+,40-,41-,43+/m0/s1 C19997 cpd21237 MNXM42045 Anatoxin a(s) Anatoxin a(s) C7H18N4O4P 252 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COP(=O)(O[N+]1=C(N)NC[C@@H]1CN(C)C)[O-] FYXHGVMFJYHPFX-ZCFIWIBFSA-O InChI=1S/C7H17N4O4P/c1-10(2)5-6-4-9-7(8)11(6)15-16(12,13)14-3/h6H,4-5H2,1-3H3,(H2,8,9)(H,12,13)/p+1/t6-/m1/s1 C19998 cpd21238 MNXM48258 Cylindrospermopsin Cylindrospermopsin C15H21N5O7S 415 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1[nH]c(=O)[nH]c(c1)[C@@H]([C@H]1C[C@H]2C[C@H](OS(=O)(=O)[O-])[C@@H]([C@@H]3[N+]2=C(N1)NC3)C)O LHJPHMKIGRLKDR-VDPNAHCISA-N 88044;88046 InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13-/m1/s1 C19999 CPD-18452 cpd21239 MNXM65563 Onchidal Onchidal C17H24O3 276 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C(=C/C[CH]1C(=C)CCCC1(C)C)/C=C/OC(=O)C BEKQPDFPPJFVJP-AHSQCEKMSA-N InChI=1S/C17H24O3/c1-13-6-5-10-17(3,4)16(13)8-7-15(12-18)9-11-20-14(2)19/h7,9,11-12,16H,1,5-6,8,10H2,2-4H3/b11-9+,15-7+ C20000 cpd21240 MNXM47856 CTX 3C CTX 3C C57H82O16 1022 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H]1C[C@H]2O[C@@]3(C)[C@@H](O)C[C@@H]4[C@@H](O[C@@H]3C[C@@H]2O[C@H]2[C@H](C1)O[C@H]1[C@H](C2)O[C@H]2[C@H]([C@H]([C@@H]1C)O)O[C@@]1([C@H]([C@@H]2C)C)CCCO1)CC=CC[C@@H]1[C@@H](O4)C=CC[C@@H]2[C@@H](O1)C=C[C@@H]1[C@@H](O2)C[C@@H]2[C@@H](O1)[C@H](O)[C@@H]1[C@@H](O2)CC=CCO1 BFXGFCYTZARNGN-XHDDPMCTSA-N InChI=1S/C57H82O16/c1-28-22-39-41(25-45-51(70-39)30(3)49(59)55-52(71-45)29(2)31(4)57(73-55)19-11-21-62-57)67-43-27-48-56(5,72-44(43)23-28)47(58)26-42-35(68-48)13-7-6-12-32-33(65-42)15-10-16-34-36(63-32)17-18-37-40(64-34)24-46-54(69-37)50(60)53-38(66-46)14-8-9-20-61-53/h6-10,15,17-18,28-55,58-60H,11-14,16,19-27H2,1-5H3/b7-6+,15-10-/t28-,29+,30+,31+,32-,33+,34-,35+,36+,37-,38+,39+,40+,41-,42-,43+,44-,45+,46-,47+,48-,49+,50-,51-,52-,53+,54-,55+,56+,57-/m1/s1 C20001 cpd21241 MNXM46751 Ciguatoxin 4A Ciguatoxin 4A C60H84O16 1060 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C/C=C/[C@H]1C=CC[C@H]2[C@H](O1)[C@@H](O)[C@H]1[C@H](O2)C[C@H]2[C@H](O1)C=C[C@H]1[C@H](O2)C=C[CH]2[CH](O1)CC=CC[C@H]1[C@H](O2)C[C@@H](O)[C@]2([C@H](O1)C[C@H]1[C@H](O2)C[C@H](C)C[C@H]2[C@H](O1)C[C@@H]1O[C@H]3[C@H]([C@H]([C@@H]([C@H]1O2)C)O)O[C@]1([C@H]([C@@H]3C)C)CCCO1)C QFYRPKKCVYDHFZ-VQMWZBMVSA-N InChI=1S/C60H84O16/c1-7-8-13-34-14-11-17-41-56(65-34)53(63)57-49(69-41)26-43-40(72-57)21-20-38-39(67-43)19-18-37-35(66-38)15-9-10-16-36-45(68-37)28-50(61)59(6)51(71-36)29-46-47(75-59)25-30(2)24-42-44(70-46)27-48-54(73-42)32(4)52(62)58-55(74-48)31(3)33(5)60(76-58)22-12-23-64-60/h7-11,13-14,18-21,30-58,61-63H,1,12,15-17,22-29H2,2-6H3/b10-9+,13-8+/t30-,31+,32+,33+,34+,35?,36+,37?,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53-,54-,55-,56+,57-,58+,59+,60+/m1/s1 C20002 cpd21242 MNXM45665 Caribbean ciguatoxin 1 Caribbean ciguatoxin 1 C62H92O19 1140 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@]1(O)CC[C@@]2([C@@H](O1)CC[C@@H]1[C@](O2)(C)C[C@@H]2[C@](O1)(C)[C@@H](O)C[C@@H]1[C@@H](O2)C[C@H]2O[C@H]3C[C@H]4O[C@H]5CC=CC[C@@H]6[C@@H](O[C@@H]5C[C@H]([C@@]4(O[C@@H]3C[C@@H](C[C@@H]2O1)C)C)O)C=CC[C@@H]1[C@@H](O6)C=C[C@@H]2[C@@H](O1)C[C@@H]1[C@@H](O2)C[C@@H]2[C@@H](O1)C[C@@H](O)CCO2)C WFCQOYJANLJDGJ-FANYTCEVSA-N InChI=1S/C62H92O19/c1-32-21-41-45(26-47-49(73-41)28-53(66)61(5)57(77-47)30-59(3)55(79-61)16-15-54-58(2,81-59)18-19-62(67,31-63)80-54)75-50-29-56-60(4,78-51(50)22-32)52(65)27-48-37(76-56)10-7-6-9-34-35(71-48)11-8-12-36-38(69-34)13-14-39-43(70-36)25-46-44(72-39)24-40-42(74-46)23-33(64)17-20-68-40/h6-8,11,13-14,32-57,63-67H,9-10,12,15-31H2,1-5H3/b7-6+,11-8-/t32-,33+,34-,35+,36-,37+,38+,39-,40-,41+,42+,43+,44+,45-,46-,47+,48-,49-,50+,51-,52-,53+,54+,55-,56-,57-,58-,59+,60+,61+,62+/m1/s1 C20003 cpd21243 MNXM54265 Gambierol Gambierol C43H64O11 756 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCCC[C@H]1C[C@H](O)[C@]2([C@H](O1)C[C@H]1[C@@](O2)(C)C[C@H]2[C@H](O1)C[C@H]1[C@H](O2)CC[C@H]2[C@@](O1)(C)C[C@]1(C)O[C@@H]3C=C[C@]([CH](O[C@H]3C[C@H]1O2)/C=C\C=C/CC=C)(C)O)C GKLILONDTZZKRF-DOZYUNSMSA-N InChI=1S/C43H64O11/c1-7-8-9-10-11-14-34-39(2,46)18-17-28-30(49-34)22-36-42(5,52-28)25-41(4)35(51-36)16-15-27-31(53-41)21-29-32(48-27)24-40(3)37(50-29)23-38-43(6,54-40)33(45)20-26(47-38)13-12-19-44/h7,9-11,14,17-18,26-38,44-46H,1,8,12-13,15-16,19-25H2,2-6H3/b10-9-,14-11-/t26-,27+,28+,29+,30-,31-,32-,33-,34?,35-,36+,37-,38+,39-,40+,41+,42-,43-/m0/s1 C20004 cpd21244 MNXM51052 Dinophysistoxin 4 Dinophysistoxin 4 C66H101O30S3 1472 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[CH](C[CH](OS(=O)(=O)[O-])C[CH]([CH]([CH](COS(=O)(=O)[O-])O)OS(=O)(=O)[O-])O)CC/C=C/CC(=O)OCC/C=C/C=C(/COC(=O)C(C[CH]1CC[CH](C2(O1)C=C(C)C[CH](O2)[CH](/C=C/[CH]1CCC2(O1)CC[CH]1[CH](O2)[CH](O)C(=C)[CH](O1)[CH](C[CH]([CH]1OC2(CCCCO2)CC[CH]1C)C)O)C)O)(O)C)\C HGVSCTOLRDBUGU-YATGJHGASA-K InChI=1S/C66H104O30S3/c1-40(16-10-9-14-30-85-56(72)18-12-8-11-17-46(67)34-49(95-98(79,80)81)35-51(69)60(96-99(82,83)84)52(70)39-88-97(76,77)78)38-86-62(74)63(7,75)37-48-21-22-55(71)66(91-48)36-41(2)32-54(92-66)42(3)19-20-47-24-28-65(90-47)29-25-53-61(94-65)57(73)45(6)59(89-53)50(68)33-44(5)58-43(4)23-27-64(93-58)26-13-15-31-87-64/h8-10,12,16,19-20,36,42-44,46-55,57-61,67-71,73,75H,6,11,13-15,17-18,21-35,37-39H2,1-5,7H3,(H,76,77,78)(H,79,80,81)(H,82,83,84)/p-3/b10-9+,12-8+,20-19+,40-16+ C20005 cpd21245 MNXM39979 Acanthifolicin Acanthifolicin C44H67O13S 836 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C[C@@H]([C@@H]1C[C@@]2(C)S[C@H]2[C@]2(O1)O[C@@H](CC[C@H]2O)C[C@](C(=O)[O-])(O)C)/C=C/[C@H]1CC[C@]2(O1)CC[C@@H]1[C@@H](O2)[C@H](O)C(=C)[C@H](O1)[CH](C[C@@H]([C@H]1O[C@@]2(CCCCO2)CC[C@H]1C)C)O PBZVIYIWLYRXNM-ZGRMKTROSA-M InChI=1S/C44H68O13S/c1-24(32-23-41(6)38(58-41)44(55-32)33(46)12-11-29(54-44)22-40(5,50)39(48)49)9-10-28-14-18-43(53-28)19-15-31-37(57-43)34(47)27(4)36(52-31)30(45)21-26(3)35-25(2)13-17-42(56-35)16-7-8-20-51-42/h9-10,24-26,28-38,45-47,50H,4,7-8,11-23H2,1-3,5-6H3,(H,48,49)/p-1/b10-9+/t24-,25-,26+,28+,29+,30?,31-,32+,33-,34-,35+,36+,37-,38-,40-,41-,42+,43-,44+/m1/s1 C20006 cpd21246 MNXM45666 Caribenolide I Caribenolide I C33H52O11 624 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCC[CH]1OC(=O)[CH](C)[CH](O)[CH]2O[CH]2C(=C)[CH](O)CC(=O)[CH](/C(=C/C[CH](C2(O[CH](C[CH]3O[CH]1CC3)CC[CH]2O)O)O)/C)C NCSDSPZVIVCVMZ-RQZCQDPDSA-N InChI=1S/C33H52O11/c1-6-7-8-25-26-12-10-21(41-26)15-22-11-14-28(37)33(40,44-22)27(36)13-9-17(2)18(3)23(34)16-24(35)19(4)30-31(43-30)29(38)20(5)32(39)42-25/h9,18,20-22,24-31,35-38,40H,4,6-8,10-16H2,1-3,5H3/b17-9+ C20007 cpd21247 MNXM56591 Hoffmanniolide Hoffmanniolide C42H69O17S 878 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OCC[CH](C[C@@H]1O[C@H](C[CH]([CH](CC(=C)C/C(=C/[CH](C[CH](C[CH]2CC/C=C\CCC[CH](O)/C=C/CC[CH]([CH](/C=C/C(=O)O2)O)O)C)O)/C)O)O)[C@H]([C@H]([C@H]1OS(=O)(=O)[O-])O)O)O ZLGBCMITYMUWJS-LCSHLLEJSA-M InChI=1S/C42H70O17S/c1-26(19-27(2)23-35(49)36(50)25-37-40(52)41(53)42(59-60(54,55)56)38(58-37)24-30(45)17-18-43)20-31(46)21-28(3)22-32-13-8-6-4-5-7-11-29(44)12-9-10-14-33(47)34(48)15-16-39(51)57-32/h4,6,9,12,15-16,20,28-38,40-50,52-53H,2,5,7-8,10-11,13-14,17-19,21-25H2,1,3H3,(H,54,55,56)/p-1/b6-4-,12-9+,16-15+,26-20+/t28?,29?,30?,31?,32?,33?,34?,35?,36?,37-,38+,40-,41-,42+/m1/s1 C20008 cpd21248 MNXM57725 Iriomoteolide 1a Iriomoteolide 1a C29H46O7 506 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1O[C@H](C[C@@H]([C@@H](O)C)C)[C@@H](C)C/C=C/[C@@](C)(O)[C@@]2(O)O[C@@H](C/C=C/[C@@H]([C@@H](/C(=C\1)/C)C)O)CC(=C)C2 LZLQZSMXUGFMJF-OMEQKXGASA-N InChI=1S/C29H46O7/c1-18-14-24-11-8-12-25(31)22(5)20(3)16-27(32)35-26(15-21(4)23(6)30)19(2)10-9-13-28(7,33)29(34,17-18)36-24/h8-9,12-13,16,19,21-26,30-31,33-34H,1,10-11,14-15,17H2,2-7H3/b12-8+,13-9+,20-16-/t19-,21-,22+,23-,24-,25-,26+,28+,29-/m0/s1 C20009 cpd21249 MNXM42043 Anatibant Anatibant C34H37Cl2N6O5S 710 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Cc1cc(C)c2c(n1)c(ccc2)OCc1c(Cl)ccc(c1Cl)S(=O)(=O)N1CCC[C@H]1C(=O)NCCCNC(=O)c1ccc(cc1)C(=[NH2+])N XUHBBTKJWIBQMY-MHZLTWQESA-O InChI=1S/C34H36Cl2N6O5S/c1-20-18-21(2)41-31-24(20)6-3-8-28(31)47-19-25-26(35)13-14-29(30(25)36)48(45,46)42-17-4-7-27(42)34(44)40-16-5-15-39-33(43)23-11-9-22(10-12-23)32(37)38/h3,6,8-14,18,27H,4-5,7,15-17,19H2,1-2H3,(H3,37,38)(H,39,43)(H,40,44)/p+1/t27-/m0/s1 C20010 cpd21250 MNXM56649 Homoyessotoxin Homoyessotoxin C56H82O21S2 1156 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C=CCC(=C)/C=C/[C@]([C@H]1O[C@@H]2C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6C[C@@H]7O[C@@H]8C[C@@H]9O[C@@H]%10C[C@@H]%11O[C@](C)(CCCOS(=O)(=O)[O-])[C@H](C[C@H]%11O[C@H]%10C[C@H]9O[C@H]8CC[C@]7(O[C@@]6(C)CC[C@@H]([C@H]5O[C@H]4[C@H]([C@]3(O[C@H]2CC1=C)C)O)C)C)OS(=O)(=O)[O-])(O)C RVOXLHZDVJPIKK-SMEADMTJSA-L HMDB36615 InChI=1S/C56H84O21S2/c1-10-12-29(2)13-17-52(5,58)51-31(4)21-40-39(72-51)27-47-56(9,75-40)50(57)49-43(71-47)25-42-48(73-49)30(3)14-18-54(7)45(70-42)28-44-55(8,77-54)19-15-32-33(69-44)22-35-34(66-32)23-36-37(67-35)24-41-38(68-36)26-46(76-79(62,63)64)53(6,74-41)16-11-20-65-78(59,60)61/h10,13,17,30,32-51,57-58H,1-2,4,11-12,14-16,18-28H2,3,5-9H3,(H,59,60,61)(H,62,63,64)/p-2/b17-13+/t30-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,44-,45+,46-,47-,48+,49+,50+,51-,52+,53+,54-,55+,56-/m0/s1 C20011 cpd21251 MNXM73010 Pectenotoxin 2 Pectenotoxin 2 C47H70O14 858 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C/1=C\[C@H](C)C[C@@]2(C)CC[C@@H](O2)[C@@]23CC[C@](O3)(C[C@H](O2)[C@H]2O[C@](CC2=O)([C@H]([C@H]2O[C@@]3(O[C@H]([C@H](C(=O)O[C@H]4[C@@H](\C=C1)O[C@@H](C4)[C@@]1(O)OCC[C@H]([C@H]1O)C)C)CCC3)CC2)O)C)C PTKFEDGHUVZLPL-LLUYWJARSA-N HMDB33491 InChI=1S/C47H70O14/c1-26-10-11-32-34(22-37(54-32)47(52)39(49)28(3)14-20-53-47)55-41(51)29(4)31-9-8-15-45(56-31)17-12-33(57-45)40(50)44(7)24-30(48)38(60-44)35-25-43(6)18-19-46(58-35,61-43)36-13-16-42(5,59-36)23-27(2)21-26/h10-11,21,27-29,31-40,49-50,52H,8-9,12-20,22-25H2,1-7H3/b11-10+,26-21+/t27-,28+,29+,31-,32+,33-,34+,35+,36+,37-,38-,39+,40-,42+,43-,44+,45+,46-,47+/m0/s1 C20012 cpd21252 MNXM44690 Brevetoxin B1 Brevetoxin B1 C52H74NO17S 1017 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1O[C@H]2C[C@H]3O[C@H]4C[C@@H](C)[C@@H]5[C@@H](O[C@@H]4C[C@@]3(O[C@@H]2C(=C1)C)C)CC[C@@]1([C@@H](O5)C[C@H]2O[C@@]3(C)CC=C[C@@H]4[C@@H](O[C@@H]3C[C@@]2(O1)C)C[C@@H]1[C@@H](O4)C[C@@H]2[C@](O1)(C)[C@@H](O)C[C@H](O2)CC(=C)C(=O)NCCS(=O)(=O)[O-])C LUNOZQKEODBLAF-BTMAFXPRSA-M InChI=1S/C52H75NO17S/c1-26-17-32-37(24-50(6)39(63-32)22-36-46(69-50)27(2)18-44(55)65-36)62-31-11-13-49(5)40(66-45(26)31)23-41-51(7,70-49)25-43-48(4,68-41)12-9-10-30-33(64-43)20-35-34(61-30)21-42-52(8,67-35)38(54)19-29(60-42)16-28(3)47(56)53-14-15-71(57,58)59/h9-10,18,26,29-43,45-46,54H,3,11-17,19-25H2,1-2,4-8H3,(H,53,56)(H,57,58,59)/p-1/b10-9-/t26-,29-,30-,31+,32+,33+,34+,35-,36+,37-,38+,39-,40+,41-,42-,43-,45-,46-,48+,49-,50+,51+,52+/m1/s1 C20013 cpd21253 MNXM44691 Brevetoxin B2 Brevetoxin B2 C53H79NO17S 1033 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH](CS(=O)C[CH](C(=O)[O-])[NH3+])C[C@@H]1C[C@H](O)[C@]2([C@H](O1)C[C@H]1[C@H](O2)C[C@H]2[C@H](O1)C=CC[C@]1([C@H](O2)C[C@]2(C)O[C@]3(C)CC[C@H]4[C@H](O[C@H]3C[C@H]2O1)[C@H](C)C[C@H]1[C@H](O4)C[C@]2(C)O[C@@H]3C(=CC(=O)O[C@H]3C[C@H]2O1)C)C)C JQZZSWFXESQFCL-BRWIRKPWSA-N HMDB32069 InChI=1S/C53H79NO17S/c1-26-13-33-38(21-51(5)40(64-33)19-37-47(70-51)27(2)14-45(57)66-37)63-32-10-12-50(4)41(67-46(26)32)20-42-52(6,71-50)22-44-49(3,69-42)11-8-9-31-34(65-44)17-36-35(62-31)18-43-53(7,68-36)39(56)16-29(61-43)15-28(23-55)24-72(60)25-30(54)48(58)59/h8-9,14,26,28-44,46-47,55-56H,10-13,15-25,54H2,1-7H3,(H,58,59)/b9-8-/t26-,28?,29-,30?,31-,32+,33+,34+,35+,36-,37+,38-,39+,40-,41+,42-,43-,44-,46-,47-,49+,50-,51+,52+,53+,72?/m1/s1 C20014 cpd21254 MNXM44692 Brevetoxin C Brevetoxin C C49H69ClO14 916 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCC(=O)C[CH]1C[C@H](O)[C@]2([C@H](O1)C[C@H]1[CH](O2)C[CH]2[C@H](O1)C=CC[C@]1([C@H](O2)C[C@]2(C)O[C@]3(C)CC[CH]4[C@H](O[C@H]3C[C@H]2O1)[C@H](C)C[C@H]1[CH](O4)C[C@]2(C)O[CH]3C(=CC(=O)O[C@H]3C[C@H]2O1)C)C)C LLWZTLRNRYPFBO-BLKWTHGMSA-N InChI=1S/C49H69ClO14/c1-24-13-30-35(21-47(5)37(57-30)19-34-44(63-47)25(2)14-42(53)59-34)56-29-10-12-46(4)38(60-43(24)29)20-39-48(6,64-46)22-41-45(3,62-39)11-8-9-28-31(58-41)17-33-32(55-28)18-40-49(7,61-33)36(52)16-27(54-40)15-26(51)23-50/h8-9,14,24,27-41,43-44,52H,10-13,15-23H2,1-7H3/b9-8-/t24-,27?,28-,29?,30+,31?,32+,33?,34+,35?,36+,37-,38+,39-,40-,41-,43-,44?,45+,46-,47+,48+,49+/m1/s1 C20015 cpd21255 MNXM56033 Hemibrevetoxin B Hemibrevetoxin B C28H42O7 490 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C/C=C\CC[C@H]1O[C@H]2CC[C@@]3([C@@H](O[C@@H]2CC[C@]1(C)O)C[C@@H]1[C@@H](O3)[C@@H](O)C[C@H](O1)CC(=C)C=O)C HINDCSLBLBWIIV-HWFPZXRZSA-N InChI=1S/C28H42O7/c1-5-6-7-8-9-24-27(3,31)12-10-21-22(33-24)11-13-28(4)25(34-21)16-23-26(35-28)20(30)15-19(32-23)14-18(2)17-29/h5-7,17,19-26,30-31H,1-2,8-16H2,3-4H3/b7-6-/t19-,20+,21-,22+,23-,24-,25+,26+,27+,28-/m1/s1 C20016 cpd21256 MNXM81559 Satratoxin H Satratoxin H C29H36O9 528 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1/C=C/C=C/[C@]2(OCC/C(=C\C(=O)OC[C@]34[C@]5([CH](O1)C[C@@H]([C@@]15OC1)O[C@@H]4C=C(CC3)C)C)/[C@H]2O)[C@@H](O)C MUACSCLQRGEGOE-MOCAONITSA-N InChI=1S/C29H36O9/c1-17-7-10-27-15-34-24(32)13-19-8-11-35-28(18(2)30,25(19)33)9-5-4-6-23(31)38-20-14-22(37-21(27)12-17)29(16-36-29)26(20,27)3/h4-6,9,12-13,18,20-22,25,30,33H,7-8,10-11,14-16H2,1-3H3/b6-4+,9-5+,19-13+/t18-,20?,21+,22+,25+,26+,27+,28-,29-/m0/s1 C20017 cpd21257 MNXM55555 Gonyautoxin 5 Gonyautoxin 5 C10H17N7O7S 379 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C([N-]S(=O)(=O)[O-])OC[C@@H]1NC(=[NH2+])N2[C@@]3([C@H]1NC(=[NH2+])N3)C(O)(O)CC2 JKKCSFJSULZNDN-HGRQIUPRSA-N InChI=1S/C10H17N7O7S/c11-6-14-5-4(3-24-8(18)16-25(21,22)23)13-7(12)17-2-1-9(19,20)10(5,17)15-6/h4-5,19-20H,1-3H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,21,22,23)/t4-,5-,10-/m0/s1 C20018 cpd21258 MNXM55556 Gonyautoxin 6 Gonyautoxin 6 C10H17N7O8S 395 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C([N-]S(=O)(=O)[O-])OC[C@@H]1N(O)C(=[N+]2[C@@]3([C@H]1NC(=[NH2+])N3)C(O)(O)CC2)N ALRRPAKWGUBPBK-HGRQIUPRSA-N InChI=1S/C10H17N7O8S/c11-6-13-5-4(3-25-8(18)15-26(22,23)24)17(21)7(12)16-2-1-9(19,20)10(5,16)14-6/h4-5,12,19-21H,1-3H2,(H,15,18)(H3,11,13,14)(H,22,23,24)/t4-,5-,10-/m0/s1 C20019 cpd21259 MNXM55557 Gonyautoxin 8 Gonyautoxin 8 C10H16N7O11S2 475 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [NH2+]=C1N[C@@H]2[C@]3(N1)[N+](=C(N[C@H]2COC(=O)[N-]S(=O)(=O)[O-])N)C[CH](C3(O)O)OS(=O)(=O)[O-] OKSSKVHGKYJNLL-NNSMWTFNSA-M InChI=1S/C10H17N7O11S2/c11-6-14-5-3(2-27-8(18)16-29(21,22)23)13-7(12)17-1-4(28-30(24,25)26)10(19,20)9(5,17)15-6/h3-5,19-20H,1-2H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,21,22,23)(H,24,25,26)/p-1/t3-,4?,5-,9-/m0/s1 C20020 cpd21260 MNXM48868 Decarbamoylsaxitoxin Decarbamoylsaxitoxin C9H18N6O3 256 ModelSEED 2 1 0 null 0 10000000 10000000 null null null OC[C@@H]1NC(=[N+]2[C@@]3([C@H]1NC(=[NH2+])N3)C(O)(O)CC2)N VRRIYZJUSNMZMP-PJPYAQQDSA-P HMDB38319 InChI=1S/C9H16N6O3/c10-6-13-5-4(3-16)12-7(11)15-2-1-8(17,18)9(5,15)14-6/h4-5,16-18H,1-3H2,(H2,11,12)(H3,10,13,14)/p+2/t4-,5-,9-/m0/s1 C20021 cpd21261 MNXM48867 Decarbamoylgonyautoxin 1 Decarbamoylgonyautoxin 1 C9H17N6O8S 368 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@@H]1N(O)C(=[N+]2[C@@]3([C@H]1NC(=[NH2+])N3)C(O)(O)[C@@H](C2)OS(=O)(=O)[O-])N AXKNFGCPJPRVCA-WVBYAZCYSA-O InChI=1S/C9H16N6O8S/c10-6-12-5-3(2-16)15(19)7(11)14-1-4(23-24(20,21)22)9(17,18)8(5,14)13-6/h3-5,11,16-19H,1-2H2,(H3,10,12,13)(H,20,21,22)/p+1/t3-,4+,5-,8-/m0/s1 C20022 cpd21262 MNXM78271 Prorocentrolide Prorocentrolide C56H86NO13 979 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O[CH]1/C=C/C(=C/CCC2=[NH+]CC[CH]3C2(C)[CH]2C=C(C3)C[CH]3C[CH](O)[CH]([CH](O3)CCCC(=C)C[CH]([CH]3O[CH](CC(=O)O[CH](/C=C(/[CH]([CH]4O[CH](CC1)[CH](O)[CH](C4)O)O)\C)C[CH](C/C=C/2\C)C)C[CH]3O)O)O)/C XZXZSKRRHGFIQS-YFHRIDBKSA-O InChI=1S/C56H85NO13/c1-31-9-8-12-50-56(6)37(19-20-57-50)24-36-25-40-27-43(59)53(65)47(67-40)11-7-10-32(2)22-45(61)55-46(62)28-41(69-55)29-51(63)68-39(21-33(3)13-15-34(4)42(56)26-36)23-35(5)52(64)49-30-44(60)54(66)48(70-49)18-17-38(58)16-14-31/h9,14-16,23,26,33,37-49,52-55,58-62,64-66H,2,7-8,10-13,17-22,24-25,27-30H2,1,3-6H3/p+1/b16-14+,31-9+,34-15+,35-23+ C20023 cpd21263 MNXM78272 Prorocentrolide B Prorocentrolide B C56H85NO17S 1075 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1/C=C/C(=C/CCC2=[NH+]CC[CH]3C2(C)[CH]2C=C(C3)C[CH]3C[CH](O)[CH]([CH](O3)CCCC(=C)C[CH]([CH]3O[CH](CC(=O)O[CH](/C=C(/[CH]([CH]4O[CH](CC1)[CH](O)[CH](C4)O)O)\C)C[CH](C/C=C/2\C)C)[CH](OS(=O)(=O)[O-])[CH]3O)O)O)/C BXYQRBXDKUWXRI-DDJQJXGDSA-N InChI=1S/C56H85NO17S/c1-30-9-8-12-48-56(6)36(19-20-57-48)24-35-25-39-27-41(59)51(64)44(70-39)11-7-10-31(2)22-43(61)54-53(66)55(74-75(67,68)69)47(73-54)29-49(62)71-38(21-32(3)13-15-33(4)40(56)26-35)23-34(5)50(63)46-28-42(60)52(65)45(72-46)18-17-37(58)16-14-30/h9,14-16,23,26,32,36-47,50-55,58-61,63-66H,2,7-8,10-13,17-22,24-25,27-29H2,1,3-6H3,(H,67,68,69)/b16-14+,30-9+,33-15+,34-23+ C20024 cpd21264 MNXM55800 Gymnodimine Gymnodimine C32H46NO4 507 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@@H]2O[C@@H]([C@@H](C2)C)/C(=C/CCC2=[NH+]CCC[C@@]32[C@@H](/C=C\1/C)C(=C(CC3)[C@@H]1C=C(C(=O)O1)C)C)/C DVXZVCNEGRKLMW-NEYXJGFOSA-O HMDB41430 InChI=1S/C32H45NO4/c1-19-8-6-9-29-32(13-7-15-33-29)14-12-25(28-18-22(4)31(35)37-28)23(5)26(32)17-20(2)27(34)11-10-24-16-21(3)30(19)36-24/h8,17-18,21,24,26-28,30,34H,6-7,9-16H2,1-5H3/p+1/b19-8+,20-17-/t21-,24-,26+,27+,28+,30+,32+/m1/s1 C20025 cpd21265 MNXM33123 11-Deoxytetrodotoxin 11-Deoxytetrodotoxin C11H18N3O7 303 ModelSEED 1 1 0 null 0 10000000 10000000 null null null NC1=[NH+][C@]23[C@@H]([C@@H](N1)O)[C@@H]1O[C@@]([C@H]3O)(O[C@@H]([CH]2O)[C@@]1(C)O)O XXUFXWUHBMGUMY-FDOMXQSUSA-O InChI=1S/C11H17N3O7/c1-9(18)4-2-6(16)13-8(12)14-10(2)3(15)5(9)21-11(19,20-4)7(10)17/h2-7,15-19H,1H3,(H3,12,13,14)/p+1/t2-,3?,4-,5+,6+,7+,9+,10-,11+/m1/s1 C20026 cpd21266 MNXM57916 Isodomoic acid A Isodomoic acid A C15H19NO6 311 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@H]1[C@H](C[NH2+][C@@H]1C(=O)[O-])/C(=C\C/C=C(/C(=O)[O-])\C)/C DDAJBUQQWFXHDM-UUYKTWPLSA-L InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h4-5,10-11,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/p-2/b8-4-,9-5+/t10-,11+,13-/m0/s1 C20027 cpd21267 MNXM65894 Ostreocin D Ostreocin D C127H220N3O53 2633 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OCCCNC(=O)/C=C/NC(=O)[C@H](CC[C@H](/C=C(/[C@H]([C@H](C[C@H]1O[C@H]([C@H]([C@@H]([C@H](C[C@@H](CCCCCCC[C@H]2O[C@]3(O[C@]2(C)C[C@@H](C3)C)CCCCCCC[C@@H]([CH]([C@@H]2C[C@@H](O)[C@H]([C@](O2)(O)C[C@@H]([C@H](/C=C/[C@H](CC[C@H]([C@H]([C@@H]2C[C@@H](O)[C@@H]([C@H](O2)C[C@H]([C@@H](C[C@H]2O[C@@H](C[C@@H](/C=C\C=C\C[C@H]([C@@H]([C@@H](C/C=C\C(=C)CC[C@@H]([C@H]([C@@H]([C@@H](C[C@H]3O[C@H](/C=C\[C@H]([C@@H](C[C@@H]4C[C@@H]5O[C@@H]([C@H](O4)C5)CC[C@H]4O[C@@H](C[C@H]4O)C[NH3+])O)O)[C@H]([C@@H]([C@H]3O)O)O)C)O)O)O)O)O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)O)O)O)O)O)O)C)O)O)O)O)O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)\C)O)O QJZSVGZHSZCZHY-YNRYLGGCSA-P InChI=1S/C127H219N3O53/c1-63(29-34-80(141)110(159)105(154)67(5)47-95-113(162)117(166)112(161)93(177-95)38-37-75(136)82(143)51-72-50-73-53-94(175-72)92(174-73)40-39-91-85(146)52-74(62-128)176-91)22-20-27-77(138)106(155)76(137)25-17-13-15-24-70(134)49-96-114(163)118(167)115(164)99(178-96)55-84(145)83(144)54-97-109(158)88(149)57-98(179-97)107(156)79(140)35-32-68(132)31-30-65(3)90(151)61-127(173)123(171)89(150)58-101(181-127)108(157)78(139)26-16-10-8-12-19-42-126-60-64(2)59-125(6,183-126)102(182-126)28-18-11-7-9-14-23-69(133)48-86(147)111(160)120(169)122-121(170)119(168)116(165)100(180-122)56-87(148)104(153)66(4)46-71(135)33-36-81(142)124(172)130-44-41-103(152)129-43-21-45-131/h13,15,17,20,22,24,30-31,37-38,41,44,46,64-65,67-102,104-123,131-151,153-171,173H,1,7-12,14,16,18-19,21,23,25-29,32-36,39-40,42-43,45,47-62,128H2,2-6H3,(H,129,152)(H,130,172)/p+2/b17-13+,22-20-,24-15-,31-30+,38-37-,44-41+,66-46+/t64-,65-,67+,68+,69+,70+,71+,72-,73+,74-,75+,76+,77+,78-,79+,80-,81-,82+,83+,84+,85+,86-,87-,88+,89+,90-,91+,92+,93+,94-,95+,96-,97+,98-,99+,100+,101-,102+,104+,105+,106-,107+,108?,109-,110+,111+,112+,113-,114-,115+,116-,117-,118+,119+,120-,121-,122+,123+,125+,126-,127-/m0/s1 C20028 cpd21268 MNXM51907 Eledoisin Eledoisin C54H85N13O15S 1187 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCSC)CC(C)C)[C@H](CC)C)Cc1ccccc1)C)CC(=O)[O-])NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)CO AYLPVIWBPZMVSH-FCKMLYJASA-N 135903 InChI=1S/C54H85N13O15S/c1-7-30(4)44(53(81)57-27-42(70)60-36(24-29(2)3)49(77)61-33(45(56)73)20-23-83-6)66-50(78)37(25-32-14-9-8-10-15-32)63-46(74)31(5)58-48(76)38(26-43(71)72)64-47(75)34(16-11-12-21-55)62-51(79)39(28-68)65-52(80)40-17-13-22-67(40)54(82)35-18-19-41(69)59-35/h8-10,14-15,29-31,33-40,44,68H,7,11-13,16-28,55H2,1-6H3,(H2,56,73)(H,57,81)(H,58,76)(H,59,69)(H,60,70)(H,61,77)(H,62,79)(H,63,74)(H,64,75)(H,65,80)(H,66,78)(H,71,72)/t30-,31-,33-,34-,35-,36-,37-,38-,39-,40-,44-/m0/s1 C20029 cpd21269 MNXM49150 Dermorphin Dermorphin C40H51N8O10 802 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])C)Cc1ccccc1 FHZPGIUBXYVUOY-VWGYHWLBSA-O InChI=1S/C40H50N8O10/c1-23(44-37(55)29(41)18-25-9-13-27(50)14-10-25)36(54)46-30(19-24-6-3-2-4-7-24)38(56)43-21-34(52)45-31(20-26-11-15-28(51)16-12-26)40(58)48-17-5-8-33(48)39(57)47-32(22-49)35(42)53/h2-4,6-7,9-16,23,29-33,49-51H,5,8,17-22,41H2,1H3,(H2,42,53)(H,43,56)(H,44,55)(H,45,52)(H,46,54)(H,47,57)/p+1/t23-,29+,30+,31+,32+,33+/m1/s1 C20030 cpd21270 MNXM79708 Pumiliotoxin 251D Pumiliotoxin 251D C16H30NO 251 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCCC[C@H](/C=C/1\C[NH+]2CCC[C@H]2[C@@](C1)(C)O)C OKTQTXDNHCOLHT-AJKPHIATSA-O InChI=1S/C16H29NO/c1-4-5-7-13(2)10-14-11-16(3,18)15-8-6-9-17(15)12-14/h10,13,15,18H,4-9,11-12H2,1-3H3/p+1/b14-10-/t13-,15+,16+/m1/s1 C20031 cpd21271 MNXM43358 Batrachotoxinin A Batrachotoxinin A C24H36NO5 417 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[NH+]1CCO[C@@]23[C@](C1)(C[C@@H](O)[C@]14C3=CC[C@H]3[C@]4(C)CC[C@@](O1)(O)C3)C(=CC2)[C@@H](O)C ZKCSFQZJDZSMCH-IGLVISNFSA-O InChI=1S/C24H35NO5/c1-15(26)17-6-7-23-18-5-4-16-12-22(28)9-8-20(16,2)24(18,30-22)19(27)13-21(17,23)14-25(3)10-11-29-23/h5-6,15-16,19,26-28H,4,7-14H2,1-3H3/p+1/t15-,16+,19+,20-,21-,22+,23-,24-/m0/s1 C20032 cpd21272 MNXM79709 Pumiliotoxin A Pumiliotoxin A C19H34NO2 307 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[C@@H](/C(=C/C[C@H](/C=C/1\C[NH+]2CCC[C@H]2[C@@](C1)(C)O)C)/C)O CUBVJLHFQCEJGM-SZIIBLSRSA-O InChI=1S/C19H33NO2/c1-5-17(21)15(3)9-8-14(2)11-16-12-19(4,22)18-7-6-10-20(18)13-16/h9,11,14,17-18,21-22H,5-8,10,12-13H2,1-4H3/p+1/b15-9+,16-11-/t14-,17+,18+,19+/m1/s1 C20033 cpd21273 MNXM40845 Allopumiliotoxin 267A Allopumiliotoxin 267A C16H30NO2 267 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCCC[C@H](/C=C/1\C[NH+]2CCC[C@H]2[C@@]([C@@H]1O)(C)O)C LWXKAVPXEDNHLL-VRUXTKGDSA-O InChI=1S/C16H29NO2/c1-4-5-7-12(2)10-13-11-17-9-6-8-14(17)16(3,19)15(13)18/h10,12,14-15,18-19H,4-9,11H2,1-3H3/p+1/b13-10+/t12-,14+,15-,16-/m1/s1 C20034 cpd21274 MNXM42558 Arenobufagin Arenobufagin C24H32O6 416 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2[C@H](O)C(=O)[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C JGDCRWYOMWSTFC-AZGSIFHYSA-N InChI=1S/C24H32O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19-20,25,27,29H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,19-,20+,22+,23+,24+/m1/s1 C20035 cpd21275 MNXM61178 Marinobufagenin Marinobufagenin C24H32O5 400 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2c1ccc(=O)oc1)C)C JMNQTHQLNRILMH-OBBGIPBRSA-N InChI=1S/C24H32O5/c1-21-8-5-15(25)12-23(21,27)10-7-17-16(21)6-9-22(2)18(11-19-24(17,22)29-19)14-3-4-20(26)28-13-14/h3-4,13,15-19,25,27H,5-12H2,1-2H3/t15-,16-,17+,18+,19+,21+,22+,23-,24+/m0/s1 C20036 cpd21276 MNXM40965 alpha-Bungarotoxin alpha-Bungarotoxin C338H529N97O105S11 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20037 cpd21277 MNXM43777 beta-Bungarotoxin beta-Bungarotoxin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20038 cpd21278 MNXM49045 Dendrotoxin Dendrotoxin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20039 cpd21279 MNXM53121 Fasciculin Fasciculin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20040 cpd21280 MNXM45209 Calciseptine Calciseptine C299H476N90O87S10 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20041 cpd21281 MNXM496992 Cardiotoxin III Cardiotoxin III C299H485N79O77S10 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20042 cpd21282 MNXM83265 Taicatoxin Taicatoxin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20043 cpd21283 MNXM52048 Enanthotoxin Enanthotoxin C17H22O2 258 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC[C@H](CC/C=C/C=C/C#CC#C/C=C/CO)O UPXPHJXYZGEBCW-SRFVWEJJSA-N InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10-11,13,17-19H,2,12,14-16H2,1H3/b6-4+,10-8+,13-11+/t17-/m1/s1 C20044 cpd21284 MNXM88821 Verruculogen Verruculogen C27H33N3O7 511 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc2c(c1)n1[C@H](OOC(C[C@H]3c1c2[C@H](O)[C@@]1(N3C(=O)[C@H]2N(C1=O)CCC2)O)(C)C)C=C(C)C LRXYHMMJJCTUMY-GWXUGYLUSA-N 72765 InChI=1S/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3/t17-,19-,20+,23-,27+/m0/s1 C20045 CPD-15259 cpd21285 MNXM106736 Mollicellin C Mollicellin C C22H20O8 412 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(C(=O)C=C(C)C)c(C)c2c(c1O)OC(=O)c1c(O2)c(C=O)c(cc1C)O RPSLZGPKLQLZGH-UHFFFAOYSA-M HMDB33341 68802 InChI=1S/C22H20O8/c1-9(2)6-14(25)16-11(4)18-21(17(26)20(16)28-5)30-22(27)15-10(3)7-13(24)12(8-23)19(15)29-18/h6-8,24,26H,1-5H3/p-1 C20046 cpd21286 MNXM40322 Adolapin Adolapin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20047 cpd21287 MNXM42300 Apamine Apamine C79H134N31O24S4 2025 ModelSEED 3 1 0 null 0 10000000 10000000 null null null [NH3+]CCCC[C@@H]1NC(=O)[CH]2CSSC[CH](NC(=O)[CH](CCCNC(=[NH2+])N)NC(=O)[CH](CCCNC(=[NH2+])N)NC(=O)[C@@H](NC(=O)[C@H](CSSC[CH](C(=O)N[CH](C(=O)N2)CC(=O)N)[NH3+])NC(=O)[C@@H](NC(=O)[CH](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC1=O)C)CCC2)CCC(=O)[O-])[C@@H](O)C)C)CC(C)C)C)C(=O)N[CH](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]cn1)CCC(=O)N)CCC(=O)N YVIIHEKJCKCXOB-TUCDZDCPSA-L InChI=1S/C79H131N31O24S4/c1-35(2)26-49-70(127)107-51-31-136-135-30-41(81)63(120)105-50(28-57(84)114)71(128)108-53(73(130)99-42(12-7-8-22-80)64(121)96-38(5)77(134)110-25-11-15-54(110)75(132)102-47(18-21-58(115)116)69(126)109-59(39(6)111)76(133)95-37(4)62(119)104-49)33-138-137-32-52(106-66(123)44(14-10-24-92-79(88)89)98-65(122)43(13-9-23-91-78(86)87)97-61(118)36(3)94-72(51)129)74(131)101-45(16-19-55(82)112)67(124)100-46(17-20-56(83)113)68(125)103-48(60(85)117)27-40-29-90-34-93-40/h29,34-39,41-54,59,111H,7-28,30-33,80-81H2,1-6H3,(H2,82,112)(H2,83,113)(H2,84,114)(H2,85,117)(H,90,93)(H,94,129)(H,95,133)(H,96,121)(H,97,118)(H,98,122)(H,99,130)(H,100,124)(H,101,131)(H,102,132)(H,103,125)(H,104,119)(H,105,120)(H,106,123)(H,107,127)(H,108,128)(H,109,126)(H,115,116)(H4,86,87,91)(H4,88,89,92)/p-2/t36-,37?,38-,39-,41?,42-,43?,44?,45?,46-,47-,48-,49-,50?,51-,52?,53?,54-,59-/m0/s1 C20048 cpd21288 MNXM61195 Mast cell degranulating peptide Mast cell degranulating peptide C19H22MoN8O15P2S2 828 ModelSEED -2 1 0 null 0 10000000 10000000 null null null Nc1nc2N[C@@H]3O[C@H](COP(=O)(OP(=O)(OC[C@H]4O[C@H]([C@@H]([C@@H]4O)O)n4ccc(nc4=O)N)[O-])[O-])C4=C([C@@H]3Nc2c(=O)[nH]1)S[Mo](=O)(=O)S4 InChI=1S/C19H26N8O13P2S2.Mo.O2/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14;;;/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30);;;/q;+2;;/t5-,6-,8+,10-,11-,16-,17-;;;/m1.../s1 C20049 cpd21289 MNXM77183 Polisteskinin JT Polisteskinin JT C60H95N20O14 1316 ModelSEED 3 1 0 null 0 10000000 10000000 null null null OC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])CCCNC(=[NH2+])N)Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H]([C@@H](O)C)NC(=O)[C@H](CCCNC(=[NH2+])N)[NH3+])CCCNC(=[NH2+])N IQYXIVGCMIDGBR-WRBAKOPXSA-Q InChI=1S/C60H92N20O14/c1-34(82)47(77-48(84)37(61)18-8-24-68-58(62)63)53(89)73-38(19-9-25-69-59(64)65)54(90)80-29-13-23-45(80)56(92)79-28-11-21-43(79)51(87)71-32-46(83)72-40(30-35-14-4-2-5-15-35)49(85)76-42(33-81)55(91)78-27-12-22-44(78)52(88)75-41(31-36-16-6-3-7-17-36)50(86)74-39(57(93)94)20-10-26-70-60(66)67/h2-7,14-17,34,37-45,47,81-82H,8-13,18-33,61H2,1H3,(H,71,87)(H,72,83)(H,73,89)(H,74,86)(H,75,88)(H,76,85)(H,77,84)(H,93,94)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70)/p+3/t34-,37-,38-,39-,40-,41-,42-,43-,44-,45-,47-/m0/s1 C20050 cpd21290 MNXM61082 Mandaratoxin Mandaratoxin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20051 cpd21291 MNXM75045 Philanthotoxin Philanthotoxin C23H44N5O3 435 ModelSEED 3 1 0 null 0 10000000 10000000 null null null [NH3+]CCC[NH2+]CCC[NH2+]CCCCNC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)CCC VRQNABCCOFCGJL-NRFANRHFSA-Q InChI=1S/C23H41N5O3/c1-2-7-22(30)28-21(18-19-8-10-20(29)11-9-19)23(31)27-17-4-3-13-25-15-6-16-26-14-5-12-24/h8-11,21,25-26,29H,2-7,12-18,24H2,1H3,(H,27,31)(H,28,30)/p+3/t21-/m0/s1 C20052 cpd21292 MNXM83695 Tertiapin Tertiapin C106H180N34O23S5 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20053 cpd21293 MNXM41468 alpha-Latrotoxin alpha-Latrotoxin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20054 cpd21294 MNXM57025 Iberiotoxin Iberiotoxin C179H274N50O55S7 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20055 cpd21295 MNXM40455 Agitoxin 1 Agitoxin 1 C169H284N52O47S7 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20056 cpd21296 MNXM61173 Margatoxin Margatoxin C178H286N52O50S7 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20057 cpd21297 MNXM59872 Leiurotoxin I Leiurotoxin I C142H243N45O39S7 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20058 cpd21298 MNXM81453 Samandenone Samandenone C22H34NO2 343 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC([C@H]1C(=O)C=C2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)[C@H]1C[NH2+][C@@H](C2)O1)C YVWOGPJZTKNLJO-BYXPGVIDSA-O InChI=1S/C22H33NO2/c1-12(2)20-17(24)10-16-14-6-5-13-9-19-23-11-18(25-19)22(13,4)15(14)7-8-21(16,20)3/h10,12-15,18-20,23H,5-9,11H2,1-4H3/p+1/t13-,14-,15+,18+,19+,20+,21+,22+/m1/s1 C20059 cpd21299 MNXM103634 Cephalostatin 1 Cephalostatin 1 C54H74N2O10 910 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@]1(C)C[C@H]([C@]2(O1)O[C@@H]1[C@@]([C@@H]2C)(O)[C@@]2(C(=C1)[C@@H]1CC[C@@H]3[C@]([C@H]1C[C@H]2O)(C)Cc1c(C3)nc2c(n1)C[C@H]1[C@@](C2)(C)[C@H]2CC(=O)[C@]34C(=CC[C@@H]4[C@@H]([C@@]4(OC3)OC(C[C@H]4O)(C)C)C)[C@@H]2CC1)C)O HHBSFXFIMWLBAI-QEEYNDHBSA-N 69376 InChI=1S/C54H74N2O10/c1-26-32-13-14-33-30-11-9-28-15-37-40(21-49(28,7)35(30)18-42(59)51(32,33)25-63-53(26)43(60)22-46(3,4)65-53)56-38-16-29-10-12-31-34(48(29,6)20-39(38)55-37)17-41(58)50(8)36(31)19-45-52(50,62)27(2)54(64-45)44(61)23-47(5,24-57)66-54/h14,19,26-32,34-35,41,43-45,57-58,60-62H,9-13,15-18,20-25H2,1-8H3/t26-,27-,28-,29-,30-,31+,32+,34-,35-,41+,43+,44+,45-,47-,48-,49-,50+,51+,52+,53+,54-/m0/s1 C20060 cpd21300 MNXM81003 Ritterazine A Ritterazine A C54H76N2O10 912 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@H]2Cc3nc4C[C@@]5(C)[C@H](Cc4nc3C[C@@]2([CH]2[CH]1C1=C[C@H]3[C@]([C@@]1(C)[C@@H](C2)O)(O)[C@@H]([C@]1(O3)CC[C@](CO1)(C)O)C)C)CC[CH]1[C@@H]5CC(=O)[C@@]21C[C@H]1[C@@H]([C@]2(C)O)[CH]([C@]2(O1)CCC(O2)(C)C)C FHCSEAYKGLTPDJ-YBTWLSCUSA-N InChI=1S/C54H76N2O10/c1-26-44-39(64-52(26)14-12-45(3,4)66-52)24-51(50(44,9)61)30-11-10-28-16-34-36(22-47(28,6)31(30)19-41(51)59)56-35-17-29-18-38(57)43-32(48(29,7)23-37(35)55-34)20-40(58)49(8)33(43)21-42-54(49,62)27(2)53(65-42)15-13-46(5,60)25-63-53/h21,26-32,38-40,42-44,57-58,60-62H,10-20,22-25H2,1-9H3/t26?,27-,28+,29-,30?,31+,32?,38+,39+,40-,42+,43?,44+,46+,47+,48+,49-,50+,51+,52+,53-,54-/m1/s1 C20061 cpd21301 MNXM2919 2-(1,2-Epoxy-1,2-dihydrophenyl)acetyl-CoA 2-(1,2-Epoxy-1,2-dihydrophenyl)acetyl-CoA C29H38N7O18P3S 901 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)CC12C=CC=C[CH]2O1)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O ZTMHVINYLDVBNO-FOGVYBFTSA-J 63458;63547 InChI=1S/C29H42N7O18P3S/c1-28(2,23(40)26(41)32-8-6-18(37)31-9-10-58-19(38)11-29-7-4-3-5-17(29)52-29)13-50-57(47,48)54-56(45,46)49-12-16-22(53-55(42,43)44)21(39)27(51-16)36-15-35-20-24(30)33-14-34-25(20)36/h3-5,7,14-17,21-23,27,39-40H,6,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t16-,17?,21-,22-,23+,27-,29?/m1/s1 C20062 CPD0-2362 cpd21302 MNXM43731 Bestoxin Bestoxin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20063 cpd21303 MNXM58951 kappa-Hefutoxin 1 kappa-Hefutoxin 1 C105H156N38O36S4 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20064 cpd21304 MNXM61209 Maurotoxin Maurotoxin C145H232N46O46S8 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20065 cpd21305 MNXM82197 Slotoxin Slotoxin C177H281N47O50S7 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20066 cpd21306 MNXM82841 Stromatoxin 1 Stromatoxin 1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20067 cpd21307 MNXM39882 Abrin Abrin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20068 cpd21308 MNXM46257 Charybdotoxin Charybdotoxin C176H277N57O55S7 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20069 cpd21309 MNXM89182 Xestoquinone Xestoquinone C20H14O4 318 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C=CC(=O)c2c1cc1c(c2)C(=O)c2c3[C@@]1(C)CCCc3co2 HDONDRKCXFRHQQ-FQEVSTJZSA-N InChI=1S/C20H14O4/c1-20-6-2-3-10-9-24-19(17(10)20)18(23)13-7-11-12(8-14(13)20)16(22)5-4-15(11)21/h4-5,7-9H,2-3,6H2,1H3/t20-/m0/s1 C20073 cpd21310 MNXM61305 Megascoliakinin Megascoliakinin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20077 cpd21311 MNXM41580 alpha-Pompilidotoxin alpha-Pompilidotoxin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20078 cpd21312 MNXM44165 beta-Pompilidotoxin beta-Pompilidotoxin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20079 cpd21313 MNXM44554 Bombolitin I Bombolitin I null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20080 cpd21314 MNXM88833 Vespakinin M Vespakinin M null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20081 cpd21315 MNXM3087 Pseudaminic acid Pseudaminic acid C13H21N2O8 334 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@H]([C@@H]1O[C@@](O)(C[C@@H]([C@@H]1NC(=O)C)O)C(=O)[O-])[C@@H](O)C ZJOSXOOPEBJBMC-LJRWBPDUSA-M 63281;63282 InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-1/t5-,8-,9-,10-,11-,13-/m0/s1 C20082 CPD-10754 cpd21316 MNXM5683 CMP-pseudaminic acid CMP-pseudaminic acid C22H32N5O15P 639 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@H]([C@@H]1O[C@](C[C@@H]([C@@H]1NC(=O)C)O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)[O-])C(=O)[O-])[C@@H](O)C XTZJKGIMUFZFBV-STPXTTIVSA-L 63680;63778 InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/p-2/t8-,11-,12+,14-,15-,16+,17+,18-,19+,22+/m0/s1 C20083 CPD-10755 cpd21317 MNXM47601 Contulakin G Contulakin G C88H139N20O37 2068 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])CC(C)C)[C@H](CC)C)Cc1ccc(cc1)O)CCCC[NH3+])NC(=O)[C@H]([C@H](O[C@H]1O[C@H](CO)[C@@H]([C@@H]([CH]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)C)NC(=O)[CH](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)CO)CCC(=O)[O-])CCC(=O)[O-])CO)CC(=O)N)C UTQHLYJFMFKSGI-UBINZTMLSA-I InChI=1S/C88H140N20O37/c1-8-40(4)65(83(137)104-53(86(140)141)30-39(2)3)106-79(133)51(31-44-17-19-45(114)20-18-44)103-82(136)56-16-13-29-108(56)85(139)50(15-10-12-28-90)101-75(129)46(14-9-11-27-89)100-84(138)66(42(6)142-87-67(95-43(7)113)72(69(124)58(38-112)143-87)145-88-71(126)70(125)68(123)57(37-111)144-88)107-73(127)41(5)94-78(132)52(32-59(91)115)102-80(134)54(35-109)97-62(118)34-92-61(117)33-93-74(128)47(22-25-63(119)120)98-77(131)49(23-26-64(121)122)99-81(135)55(36-110)105-76(130)48-21-24-60(116)96-48/h17-20,39-42,46-58,65-72,87-88,109-112,114,123-126H,8-16,21-38,89-90H2,1-7H3,(H2,91,115)(H,92,117)(H,93,128)(H,94,132)(H,95,113)(H,96,116)(H,97,118)(H,98,131)(H,99,135)(H,100,138)(H,101,129)(H,102,134)(H,103,136)(H,104,137)(H,105,130)(H,106,133)(H,107,127)(H,119,120)(H,121,122)(H,140,141)/p-5/t40-,41?,42+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57+,58+,65-,66-,67?,68-,69-,70-,71+,72+,87-,88-/m0/s1 C20084 cpd21318 MNXM44633 Botrocetin Botrocetin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20085 cpd21319 MNXM47816 Crotalase Crotalase null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20086 cpd21320 MNXM47817 Crotalocytin Crotalocytin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20087 cpd21321 MNXM51802 Echistatin Echistatin C217H341N71O74S9 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20088 cpd21322 MNXM54084 Gabonase Gabonase null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20089 cpd21323 MNXM87500 Toxin omega-Aga-IA Toxin omega-Aga-IA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20090 cpd21324 MNXM87501 Toxin omega-Aga-IIIA Toxin omega-Aga-IIIA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20091 cpd21325 MNXM87502 Toxin omega-Aga-IVA Toxin omega-Aga-IVA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20092 cpd21326 MNXM42573 Argiopinin I Argiopinin I C36H66N12O6 758 ModelSEED 4 1 0 null 0 10000000 10000000 null null null NC(=O)C[CH](C(=O)NCCCCCNC(=O)[CH](CCCC[N+](CCCNC(=O)[CH](CCCNC(=[NH2+])N)[NH3+])(C)C)[NH3+])NC(=O)Cc1c[nH]c2c1c(O)ccc2 PASGEHUZOLMKLZ-UHFFFAOYSA-R InChI=1S/C36H62N12O6/c1-48(2,20-10-18-43-34(53)26(38)12-9-17-45-36(40)41)19-7-4-11-25(37)33(52)42-15-5-3-6-16-44-35(54)28(22-30(39)50)47-31(51)21-24-23-46-27-13-8-14-29(49)32(24)27/h8,13-14,23,25-26,28,46H,3-7,9-12,15-22,37-38H2,1-2H3,(H10-,39,40,41,42,43,44,45,47,49,50,51,52,53,54)/p+4 C20093 cpd21327 MNXM42574 Argiopinin II Argiopinin II C35H64N12O6 744 ModelSEED 4 1 0 null 0 10000000 10000000 null null null NC(=O)C[CH](C(=O)NCCCCCNC(=O)[CH](CCCC[NH+](CCCNC(=O)[CH](CCCNC(=[NH2+])N)[NH3+])C)[NH3+])NC(=O)Cc1c[nH]c2c1c(O)ccc2 FYFIQPOMCZFNLW-UHFFFAOYSA-R InChI=1S/C35H60N12O6/c1-47(19-9-17-42-33(52)25(37)11-8-16-44-35(39)40)18-6-3-10-24(36)32(51)41-14-4-2-5-15-43-34(53)27(21-29(38)49)46-30(50)20-23-22-45-26-12-7-13-28(48)31(23)26/h7,12-13,22,24-25,27,45,48H,2-6,8-11,14-21,36-37H2,1H3,(H2,38,49)(H,41,51)(H,42,52)(H,43,53)(H,46,50)(H4,39,40,44)/p+4 C20094 cpd21328 MNXM42577 Argiopinin III Argiopinin III C31H57N11O5 659 ModelSEED 4 1 0 null 0 10000000 10000000 null null null NC(=O)C[CH](C(=O)NCCCCC[NH2+]CCC[NH2+]CCCNC(=O)[CH](CCCNC(=[NH2+])N)[NH3+])NC(=O)Cc1c[nH]c2c1c(O)ccc2 ONYMEUPDKAAGRV-UPVQGACJSA-R 34542 InChI=1S/C31H53N11O5/c32-22(8-5-16-40-31(34)35)29(46)38-17-7-14-37-13-6-12-36-11-2-1-3-15-39-30(47)24(19-26(33)44)42-27(45)18-21-20-41-23-9-4-10-25(43)28(21)23/h4,9-10,20,22,24,36-37,41,43H,1-3,5-8,11-19,32H2,(H2,33,44)(H,38,46)(H,39,47)(H,42,45)(H4,34,35,40)/p+4/t22-,24-/m0/s1 C13929;C20095 cpd21329 MNXM79596 Pseudoargiopinin I Pseudoargiopinin I C36H66N12O5 742 ModelSEED 4 1 0 null 0 10000000 10000000 null null null NC(=O)C[CH](C(=O)NCCCCCNC(=O)[CH](CCCC[N+](CCCNC(=O)[CH](CCCNC(=[NH2+])N)[NH3+])(C)C)[NH3+])NC(=O)Cc1c[nH]c2c1cccc2 UNHFNVOAPLSORH-UHFFFAOYSA-R InChI=1S/C36H62N12O5/c1-48(2,21-11-19-43-34(52)28(38)14-10-18-45-36(40)41)20-9-6-13-27(37)33(51)42-16-7-3-8-17-44-35(53)30(23-31(39)49)47-32(50)22-25-24-46-29-15-5-4-12-26(25)29/h4-5,12,15,24,27-28,30,46H,3,6-11,13-14,16-23,37-38H2,1-2H3,(H9-,39,40,41,42,43,44,45,47,49,50,51,52,53)/p+4 C20096 cpd21330 MNXM79597 Pseudoargiopinin III Pseudoargiopinin III C19H28N5O3 373 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]CCCCCNC(=O)[C@@H](NC(=O)Cc1c[nH]c2c1cccc2)CC(=O)N OGOAWQZTZZGJEU-INIZCTEOSA-O InChI=1S/C19H27N5O3/c20-8-4-1-5-9-22-19(27)16(11-17(21)25)24-18(26)10-13-12-23-15-7-3-2-6-14(13)15/h2-3,6-7,12,16,23H,1,4-5,8-11,20H2,(H2,21,25)(H,22,27)(H,24,26)/p+1/t16-/m0/s1 C20097 cpd21331 MNXM47907 Cupiennin 1a Cupiennin 1a null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20098 cpd21332 MNXM47908 Cupiennin 1b Cupiennin 1b null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20099 cpd21333 MNXM58543 Jingzhaotoxin I Jingzhaotoxin I null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20100 cpd21334 MNXM58544 Jingzhaotoxin III Jingzhaotoxin III null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20101 cpd21335 MNXM58545 Jingzhaotoxin V Jingzhaotoxin V null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20102 cpd21336 MNXM59786 Latarcin 1 Latarcin 1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20103 cpd21337 MNXM59787 Latarcin 2a Latarcin 2a null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20104 cpd21338 MNXM59788 Latarcin 3a Latarcin 3a null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20105 cpd21339 MNXM60699 Lycocitin 1 Lycocitin 1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20106 cpd21340 MNXM60700 Lycocitin 2 Lycocitin 2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20107 cpd21341 MNXM60701 Lycocitin 3 Lycocitin 3 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20108 cpd21342 MNXM60717 Lycotoxin I Lycotoxin I C135H224N38O29 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20109 cpd21343 MNXM60718 Lycotoxin II Lycotoxin II C149H245N39O35S2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20110 cpd21344 MNXM66156 Oxyopinin 1 Oxyopinin 1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20111 cpd21345 MNXM66157 Oxyopinin 2a Oxyopinin 2a null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20112 cpd21346 MNXM75219 Phrixotoxin 1 Phrixotoxin 1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20113 cpd21347 MNXM75220 Phrixotoxin 2 Phrixotoxin 2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20114 cpd21348 MNXM40449 Agelenin Agelenin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20115 cpd21349 MNXM55910 Hanatoxin 1 Hanatoxin 1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20116 cpd21350 MNXM56700 Huwentoxin-XI Huwentoxin-XI null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20117 cpd21351 MNXM81055 Robustoxin Robustoxin C206H313N59O59S9 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20118 cpd21352 MNXM6404 Protein-cysteine Protein-cysteine C13H17N6O7R5S 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null SC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])*)*)*)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])*)* C20119 cpd21353 MNXM21342 S-Farnesyl protein S-Farnesyl protein C28H41N6O7R5S 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])*)*)*)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])*)*)/CC/C=C(/CCC=C(C)C)\C C20120 cpd21354 MNXM4974 trans,trans-Farnesyl phosphate trans,trans-Farnesyl phosphate C15H25O4P 302 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/COP(=O)([O-])[O-])/C)/CCC=C(C)C ALEWCKXBHSDCCT-YFVJMOTDSA-L 88226;90236 InChI=1S/C15H27O4P/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-20(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H2,16,17,18)/p-2/b14-9+,15-11+ C20121 CPD-12587 cpd21355 MNXM50416 Dibenz[c,h]acridine Dibenz[c,h]acridine C21H13N 279 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)ccc1c2nc2c(c1)ccc1c2cccc1 BTVBCAKHMZHLFR-UHFFFAOYSA-N InChI=1S/C21H13N/c1-3-7-18-14(5-1)9-11-16-13-17-12-10-15-6-2-4-8-19(15)21(17)22-20(16)18/h1-13H C20122 cpd21356 MNXM50464 Dibromoacetic acid Dibromoacetic acid C2HBr2O2 218 ModelSEED -1 1 0 null 0 10000000 10000000 null null null BrC(C(=O)[O-])Br SIEILFNCEFEENQ-UHFFFAOYSA-M 90124 InChI=1S/C2H2Br2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1 C20123 cpd21357 MNXM43540 Benzo[b]naphtho[2,1-d]thiophene Benzo[b]naphtho[2,1-d]thiophene C16H10S 234 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)c1sc3c(c1cc2)cccc3 YEUHHUCOSQOCIX-UHFFFAOYSA-N InChI=1S/C16H10S/c1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14/h1-10H C20124 cpd21358 MNXM17270 Dibenzothiophene Dibenzothiophene C12H8S 184 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)sc1c2cccc1 IYYZUPMFVPLQIF-UHFFFAOYSA-N 23681 InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H C20125 CPD-942 cpd21359 MNXM61903 Methylone Methylone C11H14NO3 207 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[NH2+][CH](C(=O)c1ccc2c(c1)OCO2)C VKEQBMCRQDSRET-UHFFFAOYSA-O InChI=1S/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3/p+1 C20126 cpd21360 MNXM41490 alpha-Methyltryptamine alpha-Methyltryptamine C11H15N2 174 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[CH](Cc1c[nH]c2c1cccc2)[NH3+] QSQQQURBVYWZKJ-UHFFFAOYSA-O 59020;144615 InChI=1S/C11H14N2/c1-8(12)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7-8,13H,6,12H2,1H3/p+1 C20127 cpd21361 MNXM44555 Bombykal Bombykal C16H28O 236 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC/C=C\C=C\CCCCCCCCC=O OSFASEAZCNYZBW-SCFJQAPRSA-N InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h4-7,16H,2-3,8-15H2,1H3/b5-4-,7-6+ C20128 cpd21362 MNXM149839 (S)-Warfarin (S)-Warfarin C19H15O4 308 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=O)C[C@H](c1c(=O)oc2c(c1[O-])cccc2)c1ccccc1 PJVWKTKQMONHTI-HNNXBMFYSA-M 87738;45816;87744 InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/p-1/t15-/m0/s1 C20129 cpd21363 MNXM31854 (S)-Mephenytoin (S)-Mephenytoin C12H13N2O2 218 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC[C@]1(NC(=O)N(C1=O)C)c1ccccc1 GMHKMTDVRCWUDX-LBPRGKRZSA-N InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)14(2)11(16)13-12/h4-8H,3H2,1-2H3,(H,13,16)/t12-/m0/s1 C20130 cpd21364 MNXM40138 Aclatonium Aclatonium C10H20NO4 218 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC(=O)O[CH](C(=O)OCC[N+](C)(C)C)C SRZGFCNCQUMTCP-UHFFFAOYSA-N 134901 InChI=1S/C10H20NO4/c1-8(15-9(2)12)10(13)14-7-6-11(3,4)5/h8H,6-7H2,1-5H3/q+1 C20131 cpd21365 MNXM108067 Platensimycin Platensimycin C24H26NO7 441 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(Nc1c(O)ccc(c1O)C(=O)[O-])CC[C@]1(C)C(=O)C=C[C@]23[C@H]1[C@@H]1C[C@H](C2)[C@@](O1)(C3)C CSOMAHTTWTVBFL-OFBLZTNGSA-M 68236 InChI=1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/p-1/t12-,15+,20+,22-,23+,24+/m1/s1 C20132 CPD-15302 cpd21366 MNXM82929 Sugiresinol Sugiresinol C17H18O4 286 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(cc1)[C@@H]1OC[C@H]([C@@H](C1)c1ccc(cc1)O)O JQRWWSPNQHLXDY-GVDBMIGSSA-N 53645 InChI=1S/C17H18O4/c18-13-5-1-11(2-6-13)15-9-17(21-10-16(15)20)12-3-7-14(19)8-4-12/h1-8,15-20H,9-10H2/t15-,16+,17+/m0/s1 C20133 cpd21367 MNXM9725 19-Chloroproansamitocin 19-Chloroproansamitocin C25H32ClNO6 477 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1/C=C/C=C(\C)/Cc2cc(NC(=O)C[C@@H](/C(=C/[C@@H]([C@H](CC1=O)O)C)/C)O)c(c(c2)O)Cl GJTIYVOPSZQHSS-SKFVYDBLSA-M InChI=1S/C25H32ClNO6/c1-14-6-5-7-23(33-4)21(30)12-19(28)15(2)9-16(3)20(29)13-24(32)27-18-10-17(8-14)11-22(31)25(18)26/h5-7,9-11,15,19-20,23,28-29,31H,8,12-13H2,1-4H3,(H,27,32)/p-1/b7-5+,14-6+,16-9+/t15-,19-,20-,23+/m0/s1 C20134 cpd21368 MNXM9900 20-O-Methyl-19-chloroproansamitocin 20-O-Methyl-19-chloroproansamitocin C26H34ClNO6 491 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1/C=C/C=C(\C)/Cc2cc(NC(=O)C[C@@H](/C(=C/[C@@H]([C@H](CC1=O)O)C)/C)O)c(c(c2)OC)Cl FDXIJEQRVYBNHT-NMOHGNPQSA-N InChI=1S/C26H34ClNO6/c1-15-7-6-8-23(33-4)22(31)13-20(29)16(2)10-17(3)21(30)14-25(32)28-19-11-18(9-15)12-24(34-5)26(19)27/h6-8,10-12,16,20-21,23,29-30H,9,13-14H2,1-5H3,(H,28,32)/b8-6+,15-7+,17-10+/t16-,20-,21-,23+/m0/s1 C20135 cpd21369 MNXM12389 N-Demethyl-desepoxymaytansinol N-Demethyl-desepoxymaytansinol C27H35ClN2O7 534 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1/C=C/C=C(\C)/Cc2cc(NC(=O)C[C@@H](/C(=C/[C@@H]([C@@H]3C[C@@]1(O)NC(=O)O3)C)/C)O)c(c(c2)OC)Cl LWEZDLMHKGUTCV-BNPWFJPTSA-N InChI=1S/C27H35ClN2O7/c1-15-7-6-8-23(36-5)27(34)14-22(37-26(33)30-27)17(3)10-16(2)20(31)13-24(32)29-19-11-18(9-15)12-21(35-4)25(19)28/h6-8,10-12,17,20,22-23,31,34H,9,13-14H2,1-5H3,(H,29,32)(H,30,33)/b8-6+,15-7+,16-10+/t17-,20-,22-,23+,27-/m0/s1 C20136 cpd21370 MNXM12388 N-Demethyl-desepoxyansamitocin P-3 N-Demethyl-desepoxyansamitocin P-3 C31H41ClN2O8 604 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1/C=C/C=C(\C)/Cc2cc(NC(=O)C[C@@H](/C(=C/[C@@H]([C@@H]3C[C@@]1(O)NC(=O)O3)C)/C)OC(=O)C(C)C)c(c(c2)OC)Cl DLTOOYADBZDSAS-OBOKIMRTSA-N InChI=1S/C31H41ClN2O8/c1-17(2)29(36)41-23-15-27(35)33-22-13-21(14-24(39-6)28(22)32)11-18(3)9-8-10-26(40-7)31(38)16-25(42-30(37)34-31)20(5)12-19(23)4/h8-10,12-14,17,20,23,25-26,38H,11,15-16H2,1-7H3,(H,33,35)(H,34,37)/b10-8+,18-9+,19-12+/t20-,23-,25-,26+,31-/m0/s1 C20137 cpd21371 MNXM8917 N-Demethylansamitocin P-3 N-Demethylansamitocin P-3 C31H41ClN2O9 620 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1/C=C/C=C(\C)/Cc2cc(NC(=O)C[C@@H]([C@]3([C@H]([C@@H]([C@@H]4C[C@@]1(O)NC(=O)O4)C)O3)C)OC(=O)C(C)C)c(c(c2)OC)Cl BOYNDXJJKZMFBK-PRWXLFGZSA-N InChI=1S/C31H41ClN2O9/c1-16(2)28(36)42-24-14-25(35)33-20-12-19(13-21(39-6)26(20)32)11-17(3)9-8-10-23(40-7)31(38)15-22(41-29(37)34-31)18(4)27-30(24,5)43-27/h8-10,12-13,16,18,22-24,27,38H,11,14-15H2,1-7H3,(H,33,35)(H,34,37)/b10-8+,17-9+/t18-,22+,23-,24+,27+,30+,31+/m1/s1 C20138 cpd21372 MNXM10716 Ansamitocinoside P-3 Ansamitocinoside P-3 C37H51ClN2O14 782 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1/C=C/C=C(\C)/Cc2cc(OC)c(c(c2)N(C(=O)C[C@@H]([C@]2([C@H]([C@@H]([C@@H]3C[C@@]1(O)NC(=O)O3)C)O2)C)OC(=O)C(C)C)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)Cl ULDWTSQHEYEWRZ-CBEYZXOKSA-N InChI=1S/C37H51ClN2O14/c1-17(2)34(46)53-26-14-27(42)40(33-31(45)30(44)29(43)24(16-41)51-33)21-12-20(13-22(49-6)28(21)38)11-18(3)9-8-10-25(50-7)37(48)15-23(52-35(47)39-37)19(4)32-36(26,5)54-32/h8-10,12-13,17,19,23-26,29-33,41,43-45,48H,11,14-16H2,1-7H3,(H,39,47)/b10-8+,18-9+/t19-,23+,24-,25-,26+,29-,30+,31-,32+,33-,36+,37+/m1/s1 C20139 cpd21373 MNXM14668 4''-O-Carbamoyl ansamitocinoside P-3 4''-O-Carbamoyl ansamitocinoside P-3 C38H52ClN3O15 825 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1OC(=O)N)O)O)N1C(=O)C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@H]2OC(=O)N[C@](C2)([C@@H](/C=C/C=C(/Cc2cc1c(Cl)c(c2)OC)\C)OC)O PULZTTSKUYCAPJ-GGHJJXNBSA-N InChI=1S/C38H52ClN3O15/c1-17(2)34(47)55-26-14-27(44)42(33-30(46)29(45)31(56-35(40)48)24(16-43)53-33)21-12-20(13-22(51-6)28(21)39)11-18(3)9-8-10-25(52-7)38(50)15-23(54-36(49)41-38)19(4)32-37(26,5)57-32/h8-10,12-13,17,19,23-26,29-33,43,45-46,50H,11,14-16H2,1-7H3,(H2,40,48)(H,41,49)/b10-8+,18-9+/t19-,23+,24-,25-,26+,29-,30-,31-,32+,33-,37+,38+/m1/s1 C20140 cpd21374 MNXM40151 Acridine Acridine C13H9N 179 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)nc1c(c2)cccc1 DZBUGLKDJFMEHC-UHFFFAOYSA-N 36420 InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H C20141 cpd21375 MNXM40156 Acridone Acridone C13H9NO 195 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1c2ccccc2[nH]c2c1cccc2 FZEYVTFCMJSGMP-UHFFFAOYSA-N 50756 InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) C20142 cpd21376 MNXM723416 26-Hydroxycholest-4-en-3-one 26-Hydroxycholest-4-en-3-one C27H44O2 400 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH](CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)C CXUORUGFOXGJNY-XVENTEFESA-N 63640;84727 InChI=1S/C27H44O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h16,18-19,22-25,28H,5-15,17H2,1-4H3/t18?,19-,22+,23-,24+,25+,26+,27-/m1/s1 cpd21377 MNXM3538 Androsta-1,4-diene-3,17-dione Androsta-1,4-diene-3,17-dione C19H24O2 284 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C LUJVUUWNAPIQQI-QAGGRKNESA-N HMDB03422 40799 InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 C20144 CPD-13704 cpd21378 MNXM2822 ent-Isokaurene ent-Isokaurene C20H32 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)CCC1)C DQUHDYWUEKWRLN-HPUSYDDDSA-N 50783 InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16-,17+,19-,20-/m1/s1 C20145 CPD-11534 cpd21379 MNXM5737 ent-2alpha-Hydroxyisokaurene ent-2alpha-Hydroxyisokaurene C20H32O 288 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1CC(C)(C)[C@@H]2[C@](C1)(C)[C@@H]1CC[C@@H]3C[C@@]1(CC2)C=C3C KMRGROLDAASNIW-JGFIGGHZSA-N 63642 InChI=1S/C20H32O/c1-13-9-20-8-7-16-18(2,3)11-15(21)12-19(16,4)17(20)6-5-14(13)10-20/h9,14-17,21H,5-8,10-12H2,1-4H3/t14-,15-,16-,17+,19-,20-/m1/s1 C20146 CPD-13920 cpd21380 MNXM2961 9beta-Pimara-7,15-dien-19-ol 9beta-Pimara-7,15-dien-19-ol C20H32O 288 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@]3(C)CO)C1 DUEINKIQNGZKPL-USYVTKNRSA-N 63656 InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,16-17,21H,1,6,8-14H2,2-4H3/t16-,17+,18-,19-,20-/m1/s1 C20147 CPD-13921 cpd21381 MNXM2959 9beta-Pimara-7,15-dien-19-al 9beta-Pimara-7,15-dien-19-al C20H30O 286 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@]3(C)C=O)C1 NLLZQKHFTCHPED-USYVTKNRSA-N 63658 InChI=1S/C20H30O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,14,16-17H,1,6,8-13H2,2-4H3/t16-,17+,18-,19-,20-/m1/s1 C20148 CPD-13922 cpd21382 MNXM2960 9beta-Pimara-7,15-dien-19-oate 9beta-Pimara-7,15-dien-19-oate C20H29O2 302 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@]3(C)C(=O)[O-])C1 MXYATHGRPJZBNA-BDUQCRIQSA-M 63659;63731 InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/p-1/t15-,16-,18-,19-,20+/m1/s1 C20149 CPD-13923 cpd21383 MNXM5736 ent-11beta-Hydroxycassa-12,15-diene ent-11beta-Hydroxycassa-12,15-diene C20H32O 288 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC1=C[C@@H](O)[C@@H]2[C@@H]([C@@H]1C)CC[C@H]1[C@@]2(C)CCCC1(C)C QVNGTMWSHFUMFR-UKQDEDAGSA-N 63662 InChI=1S/C20H32O/c1-6-14-12-16(21)18-15(13(14)2)8-9-17-19(3,4)10-7-11-20(17,18)5/h6,12-13,15-18,21H,1,7-11H2,2-5H3/t13-,15-,16-,17-,18+,20-/m1/s1 C20150 CPD-13924 cpd21384 MNXM4948 10beta,14beta-dihydroxytaxa-4(20),11-dien-5alpha-yl acetate 10beta,14beta-dihydroxytaxa-4(20),11-dien-5alpha-yl acetate C22H34O4 362 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)O[C@H]1CC[C@@]2([C@@H](C1=C)C[C@@H]1[C@@H](O)CC(=C([C@H](C2)O)C1(C)C)C)C KHXOPJUQEGBFTQ-WDHPPJNLSA-N 63663 InChI=1S/C22H34O4/c1-12-9-17(24)16-10-15-13(2)19(26-14(3)23)7-8-22(15,6)11-18(25)20(12)21(16,4)5/h15-19,24-25H,2,7-11H2,1,3-6H3/t15-,16-,17+,18+,19+,22+/m1/s1 C20151 CPD-9194 cpd21385 MNXM5939 Taxusin Taxusin C28H40O8 504 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)O[C@H]1CC[C@@]2([C@@H](C1=C)C[C@@H]1C[C@@H](C(=C([C@H]([C@@H]2OC(=O)C)OC(=O)C)C1(C)C)C)OC(=O)C)C SKJSIVQEPKBFTJ-HUWILPJBSA-N 63664 InChI=1S/C28H40O8/c1-14-21-12-20-13-23(34-17(4)30)15(2)24(27(20,7)8)25(35-18(5)31)26(36-19(6)32)28(21,9)11-10-22(14)33-16(3)29/h20-23,25-26H,1,10-13H2,2-9H3/t20-,21-,22+,23+,25-,26+,28-/m1/s1 C20152 CPD-13925 cpd21386 MNXM5583 7beta-Hydroxytaxusin 7beta-Hydroxytaxusin C28H40O9 520 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)O[C@H]1C[C@H](O)[C@@]2([C@@H](C1=C)C[C@@H]1C[C@@H](C(=C([C@H]([C@@H]2OC(=O)C)OC(=O)C)C1(C)C)C)OC(=O)C)C CNURLWAZNDLNMK-CNZAUHOSSA-N 63665 InChI=1S/C28H40O9/c1-13-20-10-19-11-21(34-15(3)29)14(2)24(27(19,7)8)25(36-17(5)31)26(37-18(6)32)28(20,9)23(33)12-22(13)35-16(4)30/h19-23,25-26,33H,1,10-12H2,2-9H3/t19-,20-,21+,22+,23+,25-,26+,28+/m1/s1 C20153 CPD-13926 cpd21387 MNXM2938 3-Methoxy-4',5-dihydroxy-trans-stilbene 3-Methoxy-4',5-dihydroxy-trans-stilbene C15H14O3 242 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(/C=C/c2ccc(cc2)O)cc(c1)O KUWZXOMQXYWKBS-NSCUHMNNSA-N 63672 InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+ C20154 CPD-12871 cpd21388 MNXM2795 8-Oxoguanine 8-Oxoguanine C5H5N5O2 167 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1nc2[nH]c(=O)[nH]c2c(=O)[nH]1 CLGFIVUFZRGQRP-UHFFFAOYSA-N HMDB02032;HMDB11613 52617 InChI=1S/C5H5N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12) C20155 CPD-12427 cpd21389 MNXM5142 dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose C18H27N3O15P2 589 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)C)OP(=O)(OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O)[O-])[O-] CWQDRZJUANNJKC-HYPDDMKDSA-L 63676;63743 InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)13(19-9(3)22)14(24)8(2)33-17/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-2/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1 C20156 CPD-15596 cpd21390 MNXM43781 beta-Carboline beta-Carboline C11H8N2 168 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)[nH]c1c2ccnc1 AIFRHYZBTHREPW-UHFFFAOYSA-N HMDB12897 109895 InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H C20157 CE3087 CPD-15304 cpd21391 MNXM3388 (13E)-Labda-7,13-dien-15-ol (13E)-Labda-7,13-dien-15-ol C20H34O 290 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC/C=C(/CC[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C)\C KPOGKOXAZMFZNM-ATPOGHATSA-N 63683 InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h8,11,17-18,21H,6-7,9-10,12-14H2,1-5H3/b15-11+/t17-,18-,20+/m0/s1 C20158 CPD-13929 cpd21392 MNXM5347 7-epi-alpha-Selinene 7-epi-alpha-Selinene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CCC[C@]2([C@H]1C[C@H](CC2)C(=C)C)C OZQAPQSEYFAMCY-SOUVJXGZSA-N 62224 InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15+/m0/s1 C20159 CPD-8809 cpd21393 MNXM47855 CTOP CTOP C50H69N11O11S2 1061 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [NH3+]CCC[CH]1NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](CSSC([CH](NC(=O)[CH](NC1=O)[CH](O)C)C(=O)N[CH](C(=O)N)[CH](O)C)(C)C)NC(=O)[CH](Cc1ccccc1)[NH3+])Cc1ccc(cc1)O)Cc1c[nH]c2c1cccc2 PZWWYAHWHHNCHO-UHFFFAOYSA-P InChI=1S/C50H67N11O11S2/c1-26(62)39(42(53)65)59-49(72)41-50(3,4)74-73-25-38(58-43(66)33(52)21-28-11-6-5-7-12-28)47(70)56-36(22-29-16-18-31(64)19-17-29)45(68)57-37(23-30-24-54-34-14-9-8-13-32(30)34)46(69)55-35(15-10-20-51)44(67)60-40(27(2)63)48(71)61-41/h5-9,11-14,16-19,24,26-27,33,35-41,54,62-64H,10,15,20-23,25,51-52H2,1-4H3,(H2,53,65)(H,55,69)(H,56,70)(H,57,68)(H,58,66)(H,59,72)(H,60,67)(H,61,71)/p+2 C20160 cpd21394 MNXM5049 alpha-Guaiene alpha-Guaiene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=C)[C@@H]1CC[C@@H](C2=C(C1)[C@@H](C)CC2)C ADIDQIZBYUABQK-RWMBFGLXSA-N HMDB36003 63443 InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+/m0/s1 C20161 CPD-8749 cpd21395 MNXM5331 Viridiflorene Viridiflorene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@@H]1CCC2=C(C)CC[C@@H]3[C@H]([C@H]12)C3(C)C WGTRJVCFDUCKCM-FMKGYKFTSA-N HMDB61849 63444 InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10,12-14H,5-8H2,1-4H3/t10-,12-,13-,14-/m1/s1 C20162 CPD-13857 cpd21396 MNXM5013 5-epi-alpha-Selinene 5-epi-alpha-Selinene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CCC[C@]2([C@@H]1C[C@@H](CC2)C(=C)C)C OZQAPQSEYFAMCY-RBSFLKMASA-N 63445 InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15-/m1/s1 C20163 CPD-13858 cpd21397 MNXM51597 DPDPE DPDPE C30H39N5O7S2 645 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CNC(=O)[C@H](NC(=O)[C@H](Cc2ccc(cc2)O)[NH3+])C(C)(C)SSC([C@@H](NC(=O)[C@@H](N1)Cc1ccccc1)C(=O)[O-])(C)C MCMMCRYPQBNCPH-WMIMKTLMSA-N 73356 InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21-,23-,24-/m0/s1 C20164 cpd21398 MNXM51635 DSLET DSLET C33H46N6O10 686 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])[C@H](O)C)CC(C)C)Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+] PKSODCLCMBUCPW-LVNBQDLPSA-N InChI=1S/C33H46N6O10/c1-18(2)13-24(32(47)39-28(19(3)41)33(48)49)37-31(46)25(15-20-7-5-4-6-8-20)36-27(43)16-35-30(45)26(17-40)38-29(44)23(34)14-21-9-11-22(42)12-10-21/h4-12,18-19,23-26,28,40-42H,13-17,34H2,1-3H3,(H,35,45)(H,36,43)(H,37,46)(H,38,44)(H,39,47)(H,48,49)/t19-,23+,24+,25+,26-,28+/m1/s1 C20165 cpd21399 MNXM64137 Naltriben Naltriben C26H26NO4 415 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Oc1ccc2c3c1O[C@@H]1[C@@]43CC[NH+]([C@H](C2)[C@]4(O)Cc2c1oc1c2cccc1)CC1CC1 ZHVWWEYETMPAMX-IFKAHUTRSA-O InChI=1S/C26H25NO4/c28-18-8-7-15-11-20-26(29)12-17-16-3-1-2-4-19(16)30-22(17)24-25(26,21(15)23(18)31-24)9-10-27(20)13-14-5-6-14/h1-4,7-8,14,20,24,28-29H,5-6,9-13H2/p+1/t20-,24+,25+,26-/m1/s1 C20166 cpd21400 MNXM39074 7-Benzylidenenaltrexone 7-Benzylidenenaltrexone C27H28NO4 429 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=C1/C(=C/c2ccccc2)/C[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2[NH+](CC3)CC2CC2)ccc1O)O WXOUFNFMPVMGFZ-BDQAUFNLSA-O InChI=1S/C27H27NO4/c29-20-9-8-18-13-21-27(31)14-19(12-16-4-2-1-3-5-16)23(30)25-26(27,22(18)24(20)32-25)10-11-28(21)15-17-6-7-17/h1-5,8-9,12,17,21,25,29,31H,6-7,10-11,13-15H2/p+1/b19-12+/t21-,25+,26+,27-/m1/s1 C20167 cpd21401 MNXM30381 (-)TAN-67 (-)TAN-67 C23H25N2O 344 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Oc1cccc(c1)[C@@]12CC[NH+](C[C@@H]2Cc2c(C1)nc1ccccc1c2)C LEPBHAAYNPPRRA-WMZHIEFXSA-O 124990 InChI=1S/C23H24N2O/c1-25-10-9-23(18-6-4-7-20(26)13-18)14-22-17(12-19(23)15-25)11-16-5-2-3-8-21(16)24-22/h2-8,11,13,19,26H,9-10,12,14-15H2,1H3/p+1/t19-,23+/m0/s1 C20168 cpd21402 MNXM30185 (+)TAN-67 (+)TAN-67 C23H25N2O 344 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Oc1cccc(c1)[C@]12CC[NH+](C[C@H]2Cc2c(C1)nc1ccccc1c2)C LEPBHAAYNPPRRA-XXBNENTESA-O InChI=1S/C23H24N2O/c1-25-10-9-23(18-6-4-7-20(26)13-18)14-22-17(12-19(23)15-25)11-16-5-2-3-8-21(16)24-22/h2-8,11,13,19,26H,9-10,12,14-15H2,1H3/p+1/t19-,23+/m1/s1 C20169 cpd21403 MNXM43629 Benzoyl isothiocyanate Benzoyl isothiocyanate C8H5NOS 163 ModelSEED 0 1 0 null 0 10000000 10000000 null null null S=C=NC(=O)c1ccccc1 CPEKAXYCDKETEN-UHFFFAOYSA-N InChI=1S/C8H5NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h1-5H C20170 cpd21404 MNXM57058 Icilin Icilin C16H13N3O4 311 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1NC(=CCN1c1ccccc1O)c1cccc(c1)N(=O)=O RCEFMOGVOYEGJN-UHFFFAOYSA-N 92845 InChI=1S/C16H13N3O4/c20-15-7-2-1-6-14(15)18-9-8-13(17-16(18)21)11-4-3-5-12(10-11)19(22)23/h1-8,10,20H,9H2,(H,17,21) C20171 cpd21405 MNXM4536 Cubebol Cubebol C15H26O 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC([C@@H]1CC[C@H]([C@]23[C@H]1[CH]2[C@@](C)(O)CC3)C)C KONGRWVLXLWGDV-BYGOPZEFSA-N 63446 InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13+,14+,15-/m1/s1 C20172 CPD-13860 cpd21406 MNXM4887 (+)-gamma-Cadinene (+)-gamma-Cadinene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=C[C@@H]2[C@@H](CC1)C(=C)CC[C@H]2C(C)C WRHGORWNJGOVQY-KKUMJFAQSA-N HMDB38207 63205 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m0/s1 C20173 CPD-8787 cpd21407 MNXM4564 delta-Guaiene delta-Guaiene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=C)[C@@H]1CCC(=C2[C@@H](C1)[C@@H](C)CC2)C YHAJBLWYOIUHHM-GUTXKFCHSA-N 63447 InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-13,15H,1,5-9H2,2-4H3/t12-,13+,15-/m0/s1 C20174 CPD-12888 cpd21408 MNXM5643 Bicyclogermacrene Bicyclogermacrene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CCCC(=C[C@H]2[C@@H](CC1)C2(C)C)C VPDZRSSKICPUEY-JEPMYXAXSA-N HMDB38137 63709 InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6+,12-10+/t13-,14+/m1/s1 C20175 CPD-13870 cpd21409 MNXM5031 8-Oxo-dGDP 8-Oxo-dGDP C10H13N5O11P2 443 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O)[O-])[O-])n1c(=O)[nH]c2c1nc(N)[nH]c2=O LJMLTZSNWOCYNQ-VPENINKCSA-K HMDB59648 2395883 63715;63728 InChI=1S/C10H15N5O11P2/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(25-5)2-24-28(22,23)26-27(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H2,19,20,21)(H3,11,13,14,17)/p-3/t3-,4+,5+/m0/s1 C20176 CPD-13853 cpd21410 MNXM5927 7-epi-Sesquithujene 7-epi-Sesquithujene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC[C@H]([C@]12CC=C([C@@H]2C1)C)C)C UCQHFDKBUHCAFR-ILXRZTDVSA-N HMDB35198 63710;63711 InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3/t13-,14+,15+/m1/s1 C20177;C20178 CPD-13874;CPD-13875 cpd21411 MNXM5927 Sesquithujene Sesquithujene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC[C@@H]([C@]12CC=C([C@@H]2C1)C)C)C UCQHFDKBUHCAFR-ILXRZTDVSA-N HMDB35198 63710;63711 InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3/t13-,14+,15+/m1/s1 C20177;C20178 CPD-13874;CPD-13875 cpd21412 MNXM5763 gamma-Curcumene gamma-Curcumene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC[C@H](C1=CC=C(CC1)C)C)C NGIVKZGKEPRIGG-CQSZACIVSA-N 63696 InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14H,5,7,9,11H2,1-4H3/t14-/m1/s1 C20179 CPD-11393 cpd21413 MNXM4892 (-)-alpha-Cuprenene (-)-alpha-Cuprenene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CC=C(CC1)[C@]1(C)CCCC1(C)C DYQFFTPJVWEYMH-OAHLLOKOSA-N 63701 InChI=1S/C15H24/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6,8H,5,7,9-11H2,1-4H3/t15-/m1/s1 C20180 CPD-8243 cpd21414 MNXM5630 Avermitilol Avermitilol C15H26O 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@@H]1CC[C@@H]([C@@]2([C@@H]1[C@H]1[C@H](C1(C)C)CC2)C)O BLGPPSRDEKNCLT-CDWXYHGHSA-N 63702 InChI=1S/C15H26O/c1-9-5-6-11(16)15(4)8-7-10-13(12(9)15)14(10,2)3/h9-13,16H,5-8H2,1-4H3/t9-,10-,11+,12+,13-,15-/m1/s1 C20181 CPD-13863 cpd21415 MNXM4894 (-)-delta-Cadinene (-)-delta-Cadinene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=C[C@H]2C(=C(C)CC[C@@H]2C(C)C)CC1 FUCYIEXQVQJBKY-UKRRQHHQSA-N 63703 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m1/s1 C20182 CPD-13866 cpd21416 MNXM3884 7-Methylguanosine 5'-diphosphate 7-Methylguanosine 5'-diphosphate C11H16N5O11P2 457 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O)[O-])[O-])O[C@H]([C@@H]1O)n1c[n+](c2c1nc(N)[nH]c2=O)C SBASPRRECYVBRF-KQYNXXCUSA-L HMDB59613 63714;63729;63730 InChI=1S/C11H17N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H5-,12,13,14,19,20,21,22,23,24)/p-2/t4-,6-,7-,10-/m1/s1 C20183 CPD-13855 cpd21417 MNXM4890 (+)-T-Muurolol (+)-T-Muurolol C15H26O 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=C[C@H]2[C@@H](CC1)[C@](C)(O)CC[C@@H]2C(C)C LHYHMMRYTDARSZ-KBUPBQIOSA-N 63704 InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15-/m1/s1 C20184 CPD-13867 cpd21418 MNXM4898 (12E)-9alpha-Labda-8(17),12,14-triene (12E)-9alpha-Labda-8(17),12,14-triene C20H32 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C/C(=C/C[C@@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)/C VJVMMXUPZGOBSN-URKRXPPWSA-N 63707 InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,9,17-18H,1,3,8,10-14H2,2,4-6H3/b15-9+/t17-,18+,20-/m1/s1 C20185 CPD-13868 cpd21419 MNXM5375 5S,8R-DiHODE 5S,8R-DiHODE C18H31O4 312 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\[C@@H](CC[C@H](CCCC(=O)[O-])O)O CVXOCQUHJDKXHR-JFKQHRMJSA-M 63216;63217 InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-11-16(19)14-15-17(20)12-10-13-18(21)22/h6-7,9,11,16-17,19-20H,2-5,8,10,12-15H2,1H3,(H,21,22)/p-1/b7-6-,11-9-/t16-,17-/m0/s1 C20186 CPD-13765 cpd21420 MNXM5598 Achilleol B Achilleol B C30H50O 426 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CCC1=C(C)CC[C@@]2([C@H]1CC(C)(C)CC2)C)/CC[C@@H]1C(=C)CC[C@@H](C1(C)C)O OPDQSNQDIGJUIR-FEHKDBFISA-N 63461 InChI=1S/C30H50O/c1-21(12-14-25-23(3)13-15-27(31)29(25,6)7)10-9-11-24-22(2)16-17-30(8)19-18-28(4,5)20-26(24)30/h10,25-27,31H,3,9,11-20H2,1-2,4-8H3/b21-10+/t25-,26+,27+,30+/m1/s1 C20187 CPD-13880 cpd21421 MNXM5773 Glutinol Glutinol C30H50O 426 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2CC(C)(C)CC3)C)C)C1(C)C HFSACQSILLSUII-ISSAZSKYSA-N 63462 InChI=1S/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-24,31H,10-19H2,1-8H3/t21-,22+,23-,24+,27-,28+,29-,30+/m1/s1 C20188 CPD-13048 cpd21422 MNXM10767 Baccharis oxide Baccharis oxide C30H50O 426 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC[C@]1(C)CC[C@]2([C@@](C1)(C)CC[C@@]1([C@@H]2CC[C@@H]2[C@@]31CC[C@@H](O3)C2(C)C)C)C)C FPGOBAVTXMFTQR-LXERUMJASA-N 63463 InChI=1S/C30H50O/c1-21(2)10-9-14-26(5)16-18-28(7)23-12-11-22-25(3,4)24-13-15-30(22,31-24)29(23,8)19-17-27(28,6)20-26/h10,22-24H,9,11-20H2,1-8H3/t22-,23+,24-,26+,27-,28+,29+,30+/m0/s1 C20189 CPD-13881 cpd21423 MNXM2551 P1,P6-Bis(5'-adenosyl)hexaphosphate P1,P6-Bis(5'-adenosyl)hexaphosphate C20H24N10O25P6 996 ModelSEED -6 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(OP(=O)(OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)[O-])[O-])[O-])[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N PZCFFCOJNXGTIM-XPWFQUROSA-H HMDB01282 6810468 63689;63740 InChI=1S/C20H30N10O25P6/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(49-19)1-47-56(35,36)51-58(39,40)53-60(43,44)55-61(45,46)54-59(41,42)52-57(37,38)48-2-8-12(32)14(34)20(50-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,21,23,25)(H2,22,24,26)/p-6/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20190 CPD-11932 cpd21424 MNXM5054 alpha-seco-Amyrin alpha-seco-Amyrin C30H50O 426 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C(=C(CC2)C)CC[C@H]1C(=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C BMTRRCREWLAQBX-CHJNBIAGSA-N 63464 InChI=1S/C30H50O/c1-19-13-16-29(7)17-14-20(2)23(27(29)22(19)4)10-11-24-21(3)9-12-25-28(5,6)26(31)15-18-30(24,25)8/h9,19,22,24-27,31H,10-18H2,1-8H3/t19-,22+,24+,25+,26+,27+,29-,30-/m1/s1 C20191 CPD-13882 cpd21425 MNXM5216 Marneral Marneral C30H50O 426 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CCC[C@@H]1C(=C(C)C)CC[C@H]([C@@]1(C)CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)C VNBRFEUEYRHQBM-OPEBEUCHSA-N 63465 InChI=1S/C30H50O/c1-23(2)13-9-14-25(5)15-10-16-26(6)17-11-21-30(8)27(7)19-20-28(24(3)4)29(30)18-12-22-31/h13,15,17,22,27,29H,9-12,14,16,18-21H2,1-8H3/b25-15+,26-17+/t27-,29-,30-/m1/s1 C20192 CPD-10285 cpd21426 MNXM5075 beta-seco-Amyrin beta-seco-Amyrin C30H50O 426 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=C(CC[C@H]2C(=CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)C)[C@H]2[C@](CC1)(C)CCC(C2)(C)C BVMWOSNBDNNUBA-NBANTFJXSA-N 63466 InChI=1S/C30H50O/c1-20-13-15-29(7)18-17-27(3,4)19-24(29)22(20)10-11-23-21(2)9-12-25-28(5,6)26(31)14-16-30(23,25)8/h9,23-26,31H,10-19H2,1-8H3/t23-,24-,25-,26-,29-,30+/m0/s1 C20193 CPD-13883 cpd21427 MNXM5120 delta-Amyrin delta-Amyrin C30H50O 426 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CCC2=C3CC(C)(C)CC[C@@]3(CC[C@@]12C)C)C)C JOCIRBSYAYKMEF-YDPPSCFKSA-N 63467 InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h22-24,31H,9-19H2,1-8H3/t22-,23+,24-,27+,28-,29+,30+/m0/s1 C20194 CPD-13885 cpd21428 MNXM5954 Tirucalla-7,24-dien-3beta-ol Tirucalla-7,24-dien-3beta-ol C30H50O 426 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C DICCPNLDOZNSML-CEEMYSEHSA-N 63468 InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25-26,31H,9,11,13-19H2,1-8H3/t21-,22-,23-,25-,26-,28+,29-,30+/m0/s1 C20195 cpd21429 MNXM108678 Salvinorin A Salvinorin A C23H28O8 432 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[C@@H]1C[C@H](OC(=O)C)C(=O)[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)C[C@H](OC1=O)c1cocc1 OBSYBRPAKCASQB-AGQYDFLVSA-N 67900 InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1 C20196 cpd21430 MNXM108275 Prostratin Prostratin C22H30O6 390 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)C)C[C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C BOJKFRKNLSCGHY-HXGSDTCMSA-N 69818 InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17-,20-,21+,22-/m1/s1 C20197 cpd21431 MNXM3896 Adenosine 5'-pentaphosphate Adenosine 5'-pentaphosphate C10H13N5O19P5 667 ModelSEED -5 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N WYJWVZZCMBUPSP-KQYNXXCUSA-H HMDB59647 40096;63813 InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/p-6/t4-,6-,7-,10-/m1/s1 C20198 CPD-11561 cpd21432 MNXM5033 3-[(3aS,4S,7aS)-7a-Methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate 3-[(3aS,4S,7aS)-7a-Methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate C13H17O4 238 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H]1C(=O)CC[C@]2([C@H]1CCC2=O)C PCCFNLPWOFTZPJ-RVBZMBCESA-M 63692;63741 InChI=1S/C13H18O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-9H,2-7H2,1H3,(H,16,17)/p-1/t8-,9-,13-/m0/s1 C20199 CPD-13711 cpd21433 MNXM5632 Baruol Baruol C30H50O 426 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC[C@]1(C)CC[C@]2([C@@](C1)(C)CC[C@@]1([C@@H]2CC=C2[C@H]1CC[C@@H](C2(C)C)O)C)C)C XJJAVFWIAXATMT-KNUFMLCHSA-N 63712 InChI=1S/C30H50O/c1-21(2)10-9-15-27(5)16-19-30(8)24-13-11-22-23(12-14-25(31)26(22,3)4)29(24,7)18-17-28(30,6)20-27/h10-11,23-25,31H,9,12-20H2,1-8H3/t23-,24+,25+,27-,28+,29+,30-/m1/s1 C20200 CPD-10308 cpd21434 MNXM5352 (-)-Solanapyrone A (-)-Solanapyrone A C18H22O4 302 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(oc(=O)c1C=O)[C@@H]1[C@@H](C)C=C[C@@H]2[C@H]1CCCC2 AWQLNKJBXASXDU-SFDCBXKLSA-N 38229 InChI=1S/C18H22O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-13,17H,3-6H2,1-2H3/t11-,12+,13+,17+/m0/s1 C20201 CPD-13657 cpd21435 MNXM158237 BRACO-19 BRACO-19 C35H46N7O2 593 ModelSEED 3 1 0 null 0 10000000 10000000 null null null O=C(Nc1ccc2c(c1)[nH+]c1c(c2Nc2ccc(cc2)N(C)C)ccc(c1)NC(=O)CC[NH+]1CCCC1)CC[NH+]1CCCC1 RKPYSYRMIXRZJT-UHFFFAOYSA-P InChI=1S/C35H43N7O2/c1-40(2)28-11-7-25(8-12-28)38-35-29-13-9-26(36-33(43)15-21-41-17-3-4-18-41)23-31(29)39-32-24-27(10-14-30(32)35)37-34(44)16-22-42-19-5-6-20-42/h7-14,23-24H,3-6,15-22H2,1-2H3,(H,36,43)(H,37,44)(H,38,39)/p+2 cpd21436 MNXM45457 Capsiate Capsiate C18H26O4 306 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(COC(=O)CCCC/C=C/C(C)C)ccc1O ZICNYIDDNJYKCP-SOFGYWHQSA-N HMDB34780 InChI=1S/C18H26O4/c1-14(2)8-6-4-5-7-9-18(20)22-13-15-10-11-16(19)17(12-15)21-3/h6,8,10-12,14,19H,4-5,7,9,13H2,1-3H3/b8-6+ C20203 cpd21437 MNXM52230 Entadamide A Entadamide A C6H11NO2S 161 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CS/C=C/C(=O)NCCO NBRCIHAGNJRRRI-GORDUTHDSA-N InChI=1S/C6H11NO2S/c1-10-5-2-6(9)7-3-4-8/h2,5,8H,3-4H2,1H3,(H,7,9)/b5-2+ C20204 cpd21438 MNXM83323 Tanabalin Tanabalin C22H28O5 372 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)O[C@H](c1ccoc1)C[C@@]1(C)[C@H](C)CC[C@@]23[C@@H]1CCC=C3C(=O)OC2 DZAYTXGDCMMRGZ-MHMMHEKKSA-N HMDB41330 InChI=1S/C22H28O5/c1-14-7-9-22-13-26-20(24)17(22)5-4-6-19(22)21(14,3)11-18(27-15(2)23)16-8-10-25-12-16/h5,8,10,12,14,18-19H,4,6-7,9,11,13H2,1-3H3/t14-,18+,19-,21+,22-/m1/s1 C20205 cpd21439 MNXM40531 Albaspidin BB Albaspidin BB C25H30O8 460 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCC/C(=C\1/C(=O)/C(=C/[C-]2C(=C(C(=O)CCC)C(=O)C([CH]2O)(C)C)[O-])/C(=O)C(C1=O)(C)C)/[O-] BTEFKZZSPZYUSO-UHFFFAOYSA-J InChI=1S/C25H32O8/c1-7-9-14(26)16-18(28)12(20(30)24(3,4)22(16)32)11-13-19(29)17(15(27)10-8-2)23(33)25(5,6)21(13)31/h30-33H,7-11H2,1-6H3/p-4 C20206 cpd21440 MNXM55657 Grandinol Grandinol C13H16O5 252 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=Cc1c(O)c(C(=O)CC(C)C)c(c(c1O)C)O NGJANBBWZSMYRM-UHFFFAOYSA-M InChI=1S/C13H16O5/c1-6(2)4-9(15)10-12(17)7(3)11(16)8(5-14)13(10)18/h5-6,16-18H,4H2,1-3H3/p-1 C20207 cpd21441 MNXM21947 syn-Stemoden-19-oate syn-Stemoden-19-oate C20H29O2 302 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C=C1CC[C@@]23C[C@H]1C[C@@H]2CC[C@@H]1[C@]3(C)CCC[C@]1(C)C(=O)[O-] REZQHIIQALKSCD-WKSOIMLMSA-M InChI=1S/C20H30O2/c1-13-7-10-20-12-14(13)11-15(20)5-6-16-18(2,17(21)22)8-4-9-19(16,20)3/h14-16H,1,4-12H2,2-3H3,(H,21,22)/p-1/t14-,15-,16-,18-,19-,20+/m0/s1 C20208 CPD-16681 cpd21442 MNXM61270 Meconic acid Meconic acid C7H2O7 200 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1cc(=O)c(c(o1)C(=O)[O-])O ZEGRKMXCOCRTCS-UHFFFAOYSA-L HMDB33695 InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)/p-2 C20209 cpd21443 MNXM104998 Eugenin Eugenin C11H10O4 206 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(O)c2c(c1)oc(cc2=O)C SUTUBQHKZRNZRA-UHFFFAOYSA-N HMDB36627 67374 InChI=1S/C11H10O4/c1-6-3-8(12)11-9(13)4-7(14-2)5-10(11)15-6/h3-5,13H,1-2H3 C20210 cpd21444 MNXM101229 Yakuchinone A Yakuchinone A C20H24O3 312 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(CCC(=O)CCCCc2ccccc2)ccc1O TXELARZTKDBEKS-UHFFFAOYSA-N 66033 InChI=1S/C20H24O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,12,14-15,22H,5-6,9-11,13H2,1H3 C20211 cpd21445 MNXM82766 Steviol Steviol C20H29O3 318 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@](C3)(C(=C)C1)O)C QFVOYBUQQBFCRH-VQSWZGCSSA-M HMDB36706 InChI=1S/C20H30O3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)/p-1/t14-,15-,17+,18+,19+,20-/m0/s1 C20212 CPD-14501 cpd21446 MNXM42164 Annonacin Annonacin C35H64O7 596 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O XNODZYPOIPVPRF-CGWDHHCXSA-N HMDB33327 InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1 C20213 cpd21447 MNXM42062 Andrographolide Andrographolide C20H30O5 350 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C/C=C/1\[C@H](O)COC1=O)C BOJKULTULYSRAS-OTESTREVSA-N 65408 InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1 C20214 cpd21448 MNXM56610 Homocapsaicin Homocapsaicin C19H29NO3 319 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(CNC(=O)CCCC/C=C/CC(C)C)ccc1O JZNZUOZRIWOBGG-FNORWQNLSA-N HMDB36329 InChI=1S/C19H29NO3/c1-15(2)9-7-5-4-6-8-10-19(22)20-14-16-11-12-17(21)18(13-16)23-3/h5,7,11-13,15,21H,4,6,8-10,14H2,1-3H3,(H,20,22)/b7-5+ C20215 CPD-9331 cpd21449 MNXM64922 Nordihydrocapsaicin Nordihydrocapsaicin C17H27NO3 293 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(CNC(=O)CCCCCC(C)C)ccc1O VQEONGKQWIFHMN-UHFFFAOYSA-N HMDB36328 InChI=1S/C17H27NO3/c1-13(2)7-5-4-6-8-17(20)18-12-14-9-10-15(19)16(11-14)21-3/h9-11,13,19H,4-8,12H2,1-3H3,(H,18,20) C20216 CPD-9182 cpd21450 MNXM45386 Cannabidivarin Cannabidivarin C19H26O2 286 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCc1cc(O)c(c(c1)O)[C@@H]1C=C(C)CC[C@H]1C(=C)C REOZWEGFPHTFEI-JKSUJKDBSA-N InChI=1S/C19H26O2/c1-5-6-14-10-17(20)19(18(21)11-14)16-9-13(4)7-8-15(16)12(2)3/h9-11,15-16,20-21H,2,5-8H2,1,3-4H3/t15-,16+/m0/s1 C20217 cpd21451 MNXM45387 Cannabielsoin Cannabielsoin C21H30O3 330 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCc1cc(O)c2c(c1)O[C@H]1[C@@H]2[C@@H](CC[C@]1(C)O)C(=C)C RBEAVAMWZAJWOI-MTOHEIAKSA-N InChI=1S/C21H30O3/c1-5-6-7-8-14-11-16(22)19-17(12-14)24-20-18(19)15(13(2)3)9-10-21(20,4)23/h11-12,15,18,20,22-23H,2,5-10H2,1,3-4H3/t15-,18+,20-,21-/m0/s1 C20218 cpd21452 MNXM103493 Cannabigerol Cannabigerol C21H32O2 316 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCc1cc(O)c(c(c1)O)C/C=C(/CCC=C(C)C)\C QXACEHWTBCFNSA-SFQUDFHCSA-N 69477 InChI=1S/C21H32O2/c1-5-6-7-11-18-14-20(22)19(21(23)15-18)13-12-17(4)10-8-9-16(2)3/h9,12,14-15,22-23H,5-8,10-11,13H2,1-4H3/b17-12+ C20219 cpd21453 MNXM41704 AM251 AM251 C22H21Cl2IN4O 554 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Ic1ccc(cc1)c1c(C)c(nn1c1ccc(cc1Cl)Cl)C(=O)NN1CCCCC1 BUZAJRPLUGXRAB-UHFFFAOYSA-N 90724 InChI=1S/C22H21Cl2IN4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-7-16(23)13-18(19)24)21(14)15-5-8-17(25)9-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30) C20220 cpd21454 MNXM3401 (6E)-8-Oxolinalool (6E)-8-Oxolinalool C10H16O2 168 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C(=C/CCC(C=C)(O)C)/C HRVZNWRZLYDLBU-RMKNXTFCSA-N 64259 InChI=1S/C10H16O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,8,12H,1,5,7H2,2-3H3/b9-6+ C20221 CPD-14000 cpd21455 MNXM2895 (6E)-8-Hydroxygeranial (6E)-8-Hydroxygeranial C10H16O2 168 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C=C(/CC/C=C(/CO)\C)\C WTWGQWLNUNSMGM-TXFIJWAUSA-N 64238 InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-7,12H,3-4,8H2,1-2H3/b9-6+,10-5+ C20222 CPD-9977 cpd21456 MNXM2896 (6E)-8-oxogeraniol (6E)-8-oxogeraniol C10H16O2 168 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC/C=C(/CC/C=C(/C=O)\C)\C FRKZCCBKUZTFCA-TXFIJWAUSA-N 64236 InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,8,11H,3-4,7H2,1-2H3/b9-6+,10-5+ C20223 CPD-9976 cpd21457 MNXM16832 Coniferyl ester Coniferyl ester C11H11O4R 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(/C=C/COC(=O)*)ccc1O 64292 C20224 Coniferyl-Esters cpd21458 MNXM2997 Coniferyl acetate Coniferyl acetate C12H14O4 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(/C=C/COC(=O)C)ccc1O XLZFUNZRKIQHOL-ONEGZZNKSA-N 47905 InChI=1S/C12H14O4/c1-9(13)16-7-3-4-10-5-6-11(14)12(8-10)15-2/h3-6,8,14H,7H2,1-2H3/b4-3+ C20225 CPD-9875 cpd21459 MNXM2349 Benzil Benzil C14H10O2 210 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(C(=O)c1ccccc1)c1ccccc1 WURBFLDFSFBTLW-UHFFFAOYSA-N 51507 InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H C20226 CPD-13931 cpd21460 MNXM5393 (S)-Benzoin (S)-Benzoin C14H12O2 212 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H](C(=O)c1ccccc1)c1ccccc1 ISAOCJYIOMOJEB-ZDUSSCGKSA-N 51510 InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H/t13-/m0/s1 C20227 CPD-13932 cpd21461 MNXM90672 (R)-Benzoin (R)-Benzoin C14H12O2 212 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H](C(=O)c1ccccc1)c1ccccc1 ISAOCJYIOMOJEB-CYBMUJFWSA-N 51509 InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H/t13-/m1/s1 C20228 CPD-13933 cpd21462 MNXM2906 10-Hydroxy-alpha-humulene 10-Hydroxy-alpha-humulene C15H24O 220 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CCC(C)(C)C=C[CH](C(=CCC1)C)O NLCQRJBYGGWZRQ-SKTNYSRSSA-N 63893 InChI=1S/C15H24O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11,14,16H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+ C20229 CPD-11422 cpd21463 MNXM3392 (+)-Sabinene (+)-Sabinene C10H16 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C1CC[C@]2([C@@H]1C2)C(C)C NDVASEGYNIMXJL-NXEZZACHSA-N 50029 InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m1/s1 C20230 CPD-14013 cpd21464 MNXM2304 (Z)-3-Ureidoacrylate peracid (Z)-3-Ureidoacrylate peracid C4H6N2O4 146 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OOC(=O)/C=C\NC(=O)N AJFKXWQDHFYKFK-UPHRSURJSA-N 59889 InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1- C20231 uracp CPD0-2338 cpd21465 MNXM2585 (Z)-2-Methylureidoacrylate peracid (Z)-2-Methylureidoacrylate peracid C5H8N2O4 160 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C/NC(=O)N)/C(=O)OO GHIKATUDZMBUJC-IHWYPQMZSA-N 63249 InChI=1S/C5H8N2O4/c1-3(4(8)11-10)2-7-5(6)9/h2,10H,1H3,(H3,6,7,9)/b3-2- C20232 CPD-13927 cpd21466 MNXM4952 17-Hydroxylupanine 17-Hydroxylupanine C15H25N2O2 264 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O[CH]1[NH+]2CCCC[C@H]2[C@@H]2C[C@H]1[C@H]1CCCC(=O)N1C2 LCORZQTZVFOPGT-IZADBBIGSA-O 64262;64287 InChI=1S/C15H24N2O2/c18-14-6-3-5-13-11-8-10(9-17(13)14)12-4-1-2-7-16(12)15(11)19/h10-13,15,19H,1-9H2/p+1/t10-,11+,12-,13+,15?/m0/s1 C20233 CPD-13928 cpd21467 MNXM5014 5-Guanidino-3-methyl-2-oxopentanoate 5-Guanidino-3-methyl-2-oxopentanoate C7H13N3O3 187 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH](C(=O)C(=O)[O-])CCNC(=[NH2+])N HLXRGRMMMNFZHD-UHFFFAOYSA-N 64263;64288 InChI=1S/C7H13N3O3/c1-4(5(11)6(12)13)2-3-10-7(8)9/h4H,2-3H2,1H3,(H,12,13)(H4,8,9,10) C20234 CPD-12430 cpd21468 MNXM3126 (E)-2-Methylgeranyl diphosphate (E)-2-Methylgeranyl diphosphate C11H20O7P2 328 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C/C(=C(\CCC=C(C)C)/C)/COP(=O)(OP(=O)(O)[O-])[O-] PRUWPPRJQIGKNB-ZHACJKMWSA-K 61982;61984 InChI=1S/C11H22O7P2/c1-9(2)6-5-7-10(3)11(4)8-17-20(15,16)18-19(12,13)14/h6H,5,7-8H2,1-4H3,(H,15,16)(H2,12,13,14)/p-3/b11-10+ C20235 CPD-14015 cpd21469 MNXM16324 4-O-beta-D-Mannopyranosyl-D-glucopyranose 4-O-beta-D-Mannopyranosyl-D-glucopyranose C12H22O11 342 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O GUBGYTABKSRVRQ-OKIQBEFVSA-N 64351 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9+,10-,11?,12+/m1/s1 C20236 CPD-14017 cpd21470 MNXM5617 alpha-Maltose 1-phosphate alpha-Maltose 1-phosphate C12H21O14P 422 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O VRKQBSISJQUWFI-QUYVBRFLSA-L 63576;63592 InChI=1S/C12H23O14P/c13-1-3-5(15)6(16)8(18)11(23-3)25-10-4(2-14)24-12(9(19)7(10)17)26-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 C20237 CPD-13997 cpd21471 MNXM91032 (2R)-Ethylmalonyl-CoA (2R)-Ethylmalonyl-CoA C26H37N7O19P3S 881 ModelSEED -5 1 0 null 0 10000000 10000000 null null null CC[C@@H](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C(=O)[O-] VUGZQVCBBBEZQE-XGVFZYDCSA-I HMDB60310 85316;85803 InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t13-,14-,17-,18-,19+,23-/m1/s1 C20238 CPD-17635 cpd21472 MNXM3194 6-Carboxy-5,6,7,8-tetrahydropterin 6-Carboxy-5,6,7,8-tetrahydropterin C7H8N5O3 211 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]1CNc2c(N1)c(=O)[nH]c(n2)N QSIYONWVWDSRRO-UHFFFAOYSA-M HMDB60410 61032;61126 InChI=1S/C7H9N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h2,10H,1H2,(H,14,15)(H4,8,9,11,12,13)/p-1 C20239 cph4 CPD0-1699 cpd21473 MNXM1448 (2Z,4Z)-2-Hydroxyhexa-2,4-dienoate (2Z,4Z)-2-Hydroxyhexa-2,4-dienoate C6H7O3 128 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(=O)/C=C/CC VPGPQVKJUYKKNN-LDIADDGTSA-M 63693;63735 InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/p-1/b3-2-,5-4- C20240 CPD-13712 cpd21474 MNXM5964 Tricyclene Tricyclene C10H16 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC12[CH]3[CH]1C[CH](C2(C)C)C3 RRBYUSWBLVXTQN-UHFFFAOYSA-N HMDB38121 64266 InChI=1S/C10H16/c1-9(2)6-4-7-8(5-6)10(7,9)3/h6-8H,4-5H2,1-3H3 C20241 CPD-4902 cpd21475 MNXM5362 (-)-Sabinene (-)-Sabinene C10H16 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C1CC[C@@]2([C@H]1C2)C(C)C NDVASEGYNIMXJL-UWVGGRQHSA-N HMDB34928;HMDB36076 50028 InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m0/s1 C20242 CPD-14012 cpd21476 MNXM6070 2-Methylisoborneol 2-Methylisoborneol C11H20O 168 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC12CC[CH](C2(C)C)C[C@@]1(C)O LFYXNXGVLGKVCJ-FBIMIBRVSA-N HMDB35417 61987 InChI=1S/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3/t8-,10-,11-/m1/s1 C20243 CPD-14016 cpd21477 MNXM5341 (+)-beta-Pinene (+)-beta-Pinene C10H16 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C1CC[C@H]2C[C@@H]1C2(C)C WTARULDDTDQWMU-RKDXNWHRSA-N 50026 InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1 C20244 CPD-8755 cpd21478 MNXM22350 UDP-N-acetyl-D-glucosamine 3'-phosphate UDP-N-acetyl-D-glucosamine 3'-phosphate C17H24N3O20P3 687 ModelSEED -4 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H]([C@@H]1O)OP(=O)([O-])[O-])NC(=O)C OGVYJNPFVHQJJS-CFRASDGPSA-J 64353;64362 InChI=1S/C17H28N3O20P3/c1-6(22)18-10-14(38-41(28,29)30)12(25)7(4-21)37-16(10)39-43(33,34)40-42(31,32)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,31,32)(H,33,34)(H,19,23,27)(H2,28,29,30)/p-4/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 C20245 CPD-14021 cpd21479 MNXM2758 2-[(2R,5Z)-2-Carboxy-4-methylthiazol-5(2H)-ylidene]ethyl phosphate 2-[(2R,5Z)-2-Carboxy-4-methylthiazol-5(2H)-ylidene]ethyl phosphate C7H7NO6PS 267 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]1N=C(/C(=C/COP(=O)([O-])[O-])/S1)C PQMCQNOVNFNPFJ-HYIMLASBSA-K 62899 InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2,6H,3H2,1H3,(H,9,10)(H2,11,12,13)/p-3/b5-2-/t6-/m1/s1 C20246 CPD-13575 cpd21480 MNXM4961 2-(2-Carboxy-4-methylthiazol-5-yl)ethyl phosphate 2-(2-Carboxy-4-methylthiazol-5-yl)ethyl phosphate C7H7NO6PS 267 ModelSEED -3 1 0 null 0 10000000 10000000 null null null Cc1nc(sc1CCOP(=O)([O-])[O-])C(=O)[O-] XWECMAHAKFWYNV-UHFFFAOYSA-K 62890;62912 InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2-3H2,1H3,(H,9,10)(H2,11,12,13)/p-3 C20247 CPD-13576 cpd21481 MNXM5026 7-Carboxy-7-carbaguanine 7-Carboxy-7-carbaguanine C7H5N4O3 194 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1c[nH]c2c1c(=O)[nH]c(n2)N XIUIRSLBMMTDSK-UHFFFAOYSA-M 61036;61125 InChI=1S/C7H6N4O3/c8-7-10-4-3(5(12)11-7)2(1-9-4)6(13)14/h1H,(H,13,14)(H4,8,9,10,11,12)/p-1 C20248 cdg CPD-13043 cpd21482 MNXM3415 (Z)-3-Peroxyaminoacrylate (Z)-3-Peroxyaminoacrylate C3H5NO3 103 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N/C=C\C(=O)OO WQKGFGLGYOHJOG-UPHRSURJSA-N 59892 InChI=1S/C3H5NO3/c4-2-1-3(5)7-6/h1-2,6H,4H2/b2-1- C20249 poaac CPD0-2340 cpd21483 MNXM4212 (Z)-2-Methylperoxyaminoacrylate (Z)-2-Methylperoxyaminoacrylate C4H7NO3 117 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N/C=C(\C(=O)OO)/C DYYSAMFOJRGAMQ-IHWYPQMZSA-N 63250 InChI=1S/C4H7NO3/c1-3(2-5)4(6)8-7/h2,7H,5H2,1H3/b3-2- C20250 CPD-13930 cpd21484 MNXM90317 1-Keto-D-chiro-inositol 1-Keto-D-chiro-inositol C6H10O6 178 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](O)[C@H](O)[C@H](C(=O)[C@@H]1O)O VYEGBDHSGHXOGT-QFYCRYKCSA-N 50920 InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2-,3+,4-,5-/m1/s1 C20251 CPD-365 cpd21485 MNXM4390 5-Androstene-3,17-dione 5-Androstene-3,17-dione C19H26O2 286 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1)C SQGZFRITSMYKRH-QAGGRKNESA-N HMDB62415 83865 InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,14-16H,4-11H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 C20252 CPD66-29 cpd21486 MNXM162288 Aminoacrylate Aminoacrylate C3H4NO2 87 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C=C\N YTLYLLTVENPWFT-UPHRSURJSA-M 59893;59894 InChI=1S/C3H5NO2/c4-2-1-3(5)6/h1-2H,4H2,(H,5,6)/p-1/b2-1- C20253 3amac CPD0-2339 cpd21487 MNXM4213 Ureidoacrylate Ureidoacrylate C4H5N2O3 130 ModelSEED -1 1 0 null 0 10000000 10000000 null null null NC(=O)N/C=C\C(=O)[O-] JDSSVQWHYUVDDF-UPHRSURJSA-M 59890;59891 InChI=1S/C4H6N2O3/c5-4(9)6-2-1-3(7)8/h1-2H,(H,7,8)(H3,5,6,9)/p-1/b2-1- C20254 CPD0-2331 cpd21488 MNXM30985 (2S,4S)-4-Hydroxy-2,3,4,5-tetrahydrodipicolinate (2S,4S)-4-Hydroxy-2,3,4,5-tetrahydrodipicolinate C7H7NO5 187 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@H](N=C(C1)C(=O)[O-])C(=O)[O-] DVTPRYHENFBCII-IMJSIDKUSA-L 67139;67205 InChI=1S/C7H9NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h3-4,9H,1-2H2,(H,10,11)(H,12,13)/p-2/t3-,4-/m0/s1 C20258 CPD-14443 cpd21489 MNXM61470 Mertansine Mertansine C35H48ClN3O10S 737 ModelSEED 0 1 0 null 0 10000000 10000000 null null null SCCC(=O)N([C@H](C(=O)O[C@@H]1CC(=O)N(C)c2cc(C/C(=C/C=C\[C@@H]([C@]3(C[C@@H]([C@H]([CH]4[C@@]1(C)O4)C)OC(=O)N3)O)OC)/C)cc(c2Cl)OC)C)C ANZJBCHSOXCCRQ-FKUXLPTCSA-N 82755 InChI=1S/C35H48ClN3O10S/c1-19-10-9-11-26(46-8)35(44)18-25(47-33(43)37-35)20(2)31-34(4,49-31)27(48-32(42)21(3)38(5)28(40)12-13-50)17-29(41)39(6)23-15-22(14-19)16-24(45-7)30(23)36/h9-11,15-16,20-21,25-27,31,44,50H,12-14,17-18H2,1-8H3,(H,37,43)/b11-9+,19-10+/t20-,21+,25+,26-,27+,31+,34+,35+/m1/s1 C20259 cpd21490 MNXM97354 (+)-Thujan-3-one (+)-Thujan-3-one C10H16O 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C[C@]2([C@@H]([C@@H]1C)C2)C(C)C USMNOWBWPHYOEA-OYNCUSHFSA-N HMDB36113 50043;63903;50045 InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m0/s1 C20260 CPD-13996 cpd21491 MNXM3118 (+)-Thujan-3-ol (+)-Thujan-3-ol C10H18O 154 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@]2([C@@H]([C@@H]1C)C2)C(C)C DZVXRFMREAADPP-AXTSPUMRSA-N 63902 InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8-,9+,10+/m0/s1 C20261 CPD-13995 cpd21492 MNXM5990 Zerumbone Zerumbone C15H22O 218 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CCC(C)(C)C=CC(=O)C(=CCC1)C GIHNTRQPEMKFKO-SKTNYSRSSA-N HMDB36667 63892 InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+ C20262 CPD-11421 cpd21493 MNXM90843 L-threo-7,8-Dihydrobiopterin L-threo-7,8-Dihydrobiopterin C9H13N5O3 239 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@@H]([C@H](C1=Nc2c(NC1)nc([nH]c2=O)N)O)O FEMXZDUTFRTWPE-BBIVZNJYSA-N 64240 InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6+/m0/s1 C20263 CPD-14203 cpd21494 MNXM6311 L-threo-Tetrahydrobiopterin L-threo-Tetrahydrobiopterin C9H15N5O3 241 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@@H]([C@H]([CH]1CNc2c(N1)c(=O)[nH]c(n2)N)O)O FNKQXYHWGSIFBK-MRKVFDINSA-N 64241 InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6+/m0/s1 C20264 cpd21495 MNXM97382 2,3-Epoxymenaquinone 2,3-Epoxymenaquinone C21H24O3 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC12OC2(C)C(=O)c2c(C1=O)cccc2)/CCC=C(C)C HMDB60359 InChI=1S/C21H24O3/c1-14(2)8-7-9-15(3)12-13-21-19(23)17-11-6-5-10-16(17)18(22)20(21,4)24-21/h5-6,8,10-12H,7,9,13H2,1-4H3/b15-12+ C20265 cpd21496 MNXM102662 AMD 070 AMD 070 C21H29N5 349 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [NH3+]CCCC[NH+]([C@H]1CCCc2c1nccc2)Cc1nc2c([nH]1)cccc2 WVLHHLRVNDMIAR-IBGZPJMESA-P InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/p+2/t19-/m0/s1 C20266 cpd21497 MNXM4998 4-Amino-5-aminomethyl-2-methylpyrimidine 4-Amino-5-aminomethyl-2-methylpyrimidine C6H11N4 138 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]Cc1cnc(nc1N)C OZOHTVFCSKFMLL-UHFFFAOYSA-O 44549;63416 InChI=1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)/p+1 C20267 CPD-13578 cpd21498 MNXM103997 Combretastatin A-4 Combretastatin A-4 C18H20O5 316 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(/C=C\c2ccc(c(c2)O)OC)cc(c1OC)OC HVXBOLULGPECHP-WAYWQWQTSA-N InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5- C20268 cpd21499 MNXM105000 Eugenol quinone methide Eugenol quinone methide C10H10O2 162 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C/C=C/1\C=CC(=O)C(=C1)OC CDFKJSCCQGJMHM-XBXARRHUSA-N InChI=1S/C10H10O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7H,1H2,2H3/b8-4+ C20269 cpd21500 MNXM174081 (GlcNAc)2(Man)1(PP-Dol)1 (GlcNAc)2(Man)1(PP-Dol)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21501 MNXM1069 (GlcNAc)2(Man)2(PP-Dol)1 (GlcNAc)2(Man)2(PP-Dol)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 449737 59085 cpd21502 MNXM1068 (GlcNAc)2(Man)3(PP-Dol)1 (GlcNAc)2(Man)3(PP-Dol)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 449243 53742 cpd21503 MNXM747 (GlcNAc)2(Man)5(PP-Dol)1 (GlcNAc)2(Man)5(PP-Dol)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 449298;449332 53022 cpd21504 MNXM1072 (GlcNAc)2(Man)9(PP-Dol)1 (GlcNAc)2(Man)9(PP-Dol)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 449371 59093 cpd21505 MNXM2377 (Glc)3(GlcNAc)2(Man)9(PP-Dol)1 (Glc)3(GlcNAc)2(Man)9(PP-Dol)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 449651 53019 cpd21506 MNXM3310 (Glc)3(GlcNAc)2(Man)9(Asn)1 (Glc)3(GlcNAc)2(Man)9(Asn)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 964754 59084 cpd21507 MNXM63409 (Glc)1(GlcNAc)2(Man)9(Asn)1 (Glc)1(GlcNAc)2(Man)9(Asn)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 59080 cpd21508 MNXM2842 (GlcNAc)2(Man)9(Asn)1 (GlcNAc)2(Man)9(Asn)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 915149 59092 cpd21509 MNXM174084 (GlcNAc)2(Man)5(Asn)1 (GlcNAc)2(Man)5(Asn)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21510 MNXM1435 (GlcNAc)3(Man)5(Asn)1 (GlcNAc)3(Man)5(Asn)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 964837 60625 cpd21511 MNXM1573 (GlcNAc)3(Man)3(Asn)1 (GlcNAc)3(Man)3(Asn)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 975819 60615 cpd21512 MNXM3306 (GlcNAc)4(Man)3(Asn)1 (GlcNAc)4(Man)3(Asn)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 975822 60651 cpd21513 MNXM174087 (GlcNAc)4(LFuc)1(Man)3(Asn)1 (GlcNAc)4(LFuc)1(Man)3(Asn)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21514 MNXM174022 (Gal)2(GlcNAc)4(LFuc)1(Man)3(Asn)1 (Gal)2(GlcNAc)4(LFuc)1(Man)3(Asn)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21515 MNXM13398 DS 3 DS 3 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21516 MNXM174090 (GlcNAc)5(Man)3(Asn)1 (GlcNAc)5(Man)3(Asn)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21517 MNXM174090 (GlcNAc)5(Man)3(Asn)1 (GlcNAc)5(Man)3(Asn)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21518 MNXM174091 (GlcNAc)6(Man)3(Asn)1 (GlcNAc)6(Man)3(Asn)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21519 MNXM174092 (GlcNAc)7(Man)3(Asn)1 (GlcNAc)7(Man)3(Asn)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21520 MNXM7559 Tn antigen Tn antigen C8H14NO6R 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C04387 Tn_antigen cpd21521 MNXM173989 (Gal)1(GalNAc)1(GlcNAc)1(Ser/Thr)1 (Gal)1(GalNAc)1(GlcNAc)1(Ser/Thr)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21522 MNXM173991 (Gal)1(GalNAc)1(Neu5Ac)1(Ser/Thr)1 (Gal)1(GalNAc)1(Neu5Ac)1(Ser/Thr)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21523 MNXM173992 (Gal)1(GalNAc)1(Neu5Ac)2(Ser/Thr)1 (Gal)1(GalNAc)1(Neu5Ac)2(Ser/Thr)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21524 MNXM174032 (GalNAc)1(GlcNAc)1(Ser/Thr)1 (GalNAc)1(GlcNAc)1(Ser/Thr)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21525 MNXM174033 (GalNAc)1(GlcNAc)2(Ser/Thr)1 (GalNAc)1(GlcNAc)2(Ser/Thr)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21526 MNXM174032 (GalNAc)1(GlcNAc)1(Ser/Thr)1 (GalNAc)1(GlcNAc)1(Ser/Thr)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21527 MNXM173989 (Gal)1(GalNAc)1(GlcNAc)1(Ser/Thr)1 (Gal)1(GalNAc)1(GlcNAc)1(Ser/Thr)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21528 MNXM12938 Sialyl-Tn antigen Sialyl-Tn antigen null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null sTn_antigen Sialyl-Tn-Antigen cpd21529 MNXM527893 Lc3Cer Lc3Cer null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB62485 cpd21530 MNXM41010 (Gal)3(Glc)1(GlcNAc)1(Cer)1 (Gal)3(Glc)1(GlcNAc)1(Cer)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 61235 acngalacglcgalgluside_cho;acngalacglcgalgluside_hs cpd21531 MNXM163600 Type IB glycolipid Type IB glycolipid null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null galfucgalacglcgalgluside_cho;galfucgalacglcgalgluside_hs cpd21532 MNXM163060 (Gal)3(Glc)1(GlcNAc)1(LFuc)2(Cer)1 (Gal)3(Glc)1(GlcNAc)1(LFuc)2(Cer)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null fucgalfucgalacglcgalgluside_cho cpd21533 MNXM41055 Type IA glycolipid Type IA glycolipid null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null acgalfucgalacglcgalgluside_cho;acgalfucgalacglcgalgluside_hs cpd21534 MNXM41051 (Gal)2(GalNAc)1(Glc)1(GlcNAc)1(LFuc)2(Cer)1 (Gal)2(GalNAc)1(Glc)1(GlcNAc)1(LFuc)2(Cer)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 62656 fucacgalfucgalacglcgalgluside_cho cpd21535 MNXM527566 IV2Fuc-Lc4Cer IV2Fuc-Lc4Cer null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21536 MNXM41351 IV2Fuc,III4Fuc-Lc4Cer IV2Fuc,III4Fuc-Lc4Cer null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 63231 cpd21537 MNXM41297 Fuc-Lc4Cer Fuc-Lc4Cer null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 28246;21431;6396 fuc14galacglcgalgluside_cho cpd21538 MNXM9327 3'-isoLM1 3'-isoLM1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null sLc4Cer cpd21539 MNXM13395 Fuc-3'-isoLM1 Fuc-3'-isoLM1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null fucacngalacglcgalgluside_cho cpd21540 MNXM64809 nLc5Cer nLc5Cer null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB62506 acglcgal14acglcgalgluside_cho cpd21541 MNXM96341 Type II B antigen Type II B antigen null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 62655 cpd21542 MNXM722329 Type II A antigen Type II A antigen null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21543 MNXM41359 IV2Fuc-nLc4Cer IV2Fuc-nLc4Cer null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB62482 28691;22088;9795 fuc12gal14acglcgalgluside_cho cpd21544 MNXM41357 III3,IV2Fuc-nLc4Cer III3,IV2Fuc-nLc4Cer null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 62562 fucfuc12gal14acglcgalgluside_cho cpd21545 MNXM41053 (Gal)3(GalNAc)1(Glc)1(GlcNAc)1(LFuc)1(Cer)1 (Gal)3(GalNAc)1(Glc)1(GlcNAc)1(LFuc)1(Cer)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 62575 galacgalfuc12gal14acglcgalgluside_cho cpd21546 MNXM41295 Type IIIH glycolipid Type IIIH glycolipid null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 27718;22090;9797 fucgalacgalfuc12gal14acglcgalgluside_cho cpd21547 MNXM41303 Type IIIA glycolipid Type IIIA glycolipid null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 28574;22089;9796 acgalfucgalacgalfuc12gal14acglcgalgluside_cho cpd21548 MNXM13369 III3Fuc-nLc4Cer III3Fuc-nLc4Cer null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 90379 fucgal14acglcgalgluside_cho cpd21549 MNXM41542 Sialyl-6-paragloboside Sialyl-6-paragloboside null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 28278;133777;21914;7532 cpd21550 MNXM725426 Sialyl-3-paragloboside Sialyl-3-paragloboside null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB62471;HMDB62529;HMDB62536 CE3092 cpd21551 MNXM41517 IV3NeuAc,III3Fuc-nLc4Cer IV3NeuAc,III3Fuc-nLc4Cer null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 62374 fucacngal14acglcgalgluside_cho cpd21552 MNXM13366 3',8'-LD1 3',8'-LD1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null acnacngal14acglcgalgluside_cho cpd21553 MNXM64809 nLc5Cer nLc5Cer null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB62506 acglcgal14acglcgalgluside_cho cpd21554 MNXM4137 nLc6Cer nLc6Cer null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB62507 cpd21555 MNXM9255 nLc7Cer nLc7Cer null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null acglc13galacglcgal14acglcgalgluside_cho cpd21556 MNXM43847 nLc8Cer nLc8Cer null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 63085 galacglc13galacglcgal14acglcgalgluside_cho cpd21557 MNXM41360 VI2Fuc-nLc6 VI2Fuc-nLc6 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB62449 61648 fucgalacglcgal14acglcgalgluside_cho cpd21558 MNXM41056 (Gal)3(GalNAc)1(Glc)1(GlcNAc)2(LFuc)1(Cer)1 (Gal)3(GalNAc)1(Glc)1(GlcNAc)2(LFuc)1(Cer)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 62540 acgalfucgalacglcgal14acglcgalgluside_cho cpd21559 MNXM163981 (Gal)4(GalNAc)1(Glc)1(GlcNAc)2(LFuc)1(Cer)1 (Gal)4(GalNAc)1(Glc)1(GlcNAc)2(LFuc)1(Cer)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null galacgalfucgalacglcgal14acglcgalgluside_cho cpd21560 MNXM163982 (Gal)4(GalNAc)1(Glc)1(GlcNAc)2(LFuc)2(Cer)1 (Gal)4(GalNAc)1(Glc)1(GlcNAc)2(LFuc)2(Cer)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null fucgalacgalfucgalacglcgal14acglcgalgluside_cho cpd21561 MNXM13383 Type IIIAb Type IIIAb null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null acgalfucgalacgalfucgalacglcgal14acglcgalgluside_cho cpd21562 MNXM13334 III3Fuc-nLc6Cer III3Fuc-nLc6Cer null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null fuc13galacglcgal14acglcgalgluside_cho cpd21563 MNXM163980 (Gal)3(Glc)1(GlcNAc)3(Cer)1 (Gal)3(Glc)1(GlcNAc)3(Cer)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null acglcgalacglcgal14acglcgalgluside_cho cpd21564 MNXM159203 iso-nLc8Cer iso-nLc8Cer null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null LRTFPLFDLJYEKT-UHFFFAOYSA-N HMDB62481 43405 InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3 cpd21565 MNXM41358 (Gal)4(Glc)1(GlcNAc)3(LFuc)2(Cer)1 (Gal)4(Glc)1(GlcNAc)3(LFuc)2(Cer)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 61644 fucfucgalacglc13galacglcgal14acglcgalgluside_cho;fucfucgalacglcgalacglcgal14acglcgalgluside_cho cpd21566 MNXM163979 (Gal)3(Glc)1(GlcNAc)2(LFuc)2(Cer)1 (Gal)3(Glc)1(GlcNAc)2(LFuc)2(Cer)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null fucfucgalacglcgal14acglcgalgluside_cho cpd21567 MNXM163061 (Gal)3(Glc)1(GlcNAc)2(LFuc)3(Cer)1 (Gal)3(Glc)1(GlcNAc)2(LFuc)3(Cer)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null fucfucfucgalacglcgal14acglcgalgluside_cho cpd21568 MNXM163273 (Gal)4(Glc)1(GlcNAc)2(LFuc)1(Cer)1 (Gal)4(Glc)1(GlcNAc)2(LFuc)1(Cer)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 90154 galfucgalacglcgal14acglcgalgluside_cho cpd21569 MNXM163983 (Gal)4(Glc)1(GlcNAc)3(LFuc)1(Cer)1 (Gal)4(Glc)1(GlcNAc)3(LFuc)1(Cer)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null fucgalacglc13galacglcgal14acglcgalgluside_cho cpd21570 MNXM41358 (Gal)4(Glc)1(GlcNAc)3(LFuc)2(Cer)1 (Gal)4(Glc)1(GlcNAc)3(LFuc)2(Cer)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 61644 fucfucgalacglc13galacglcgal14acglcgalgluside_cho;fucfucgalacglcgalacglcgal14acglcgalgluside_cho cpd21571 MNXM163062 (Gal)4(Glc)1(GlcNAc)3(LFuc)3(Cer)1 (Gal)4(Glc)1(GlcNAc)3(LFuc)3(Cer)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null fucfucfucgalacglc13galacglcgal14acglcgalgluside_cho cpd21572 MNXM13345 VI6NeuAc-nLc6Cer VI6NeuAc-nLc6Cer null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21573 MNXM41533 VI3NeuAc-nLc6Cer VI3NeuAc-nLc6Cer null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB62450 61850 acngalacglcgal14acglcgalgluside_cho cpd21574 MNXM7896 V3Fuc-nLc6Cer V3Fuc-nLc6Cer null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 90360 fuc132galacglcgal14acglcgalgluside_cho cpd21575 MNXM13386 V3Fuc,III3Fuc-nLc6Cer V3Fuc,III3Fuc-nLc6Cer null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null fucfuc132galacglcgal14acglcgalgluside_cho cpd21576 MNXM174026 (Gal)3(Glc)1(GlcNAc)2(LFuc)1(Neu5Ac)1(Cer)1 (Gal)3(Glc)1(GlcNAc)2(LFuc)1(Neu5Ac)1(Cer)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21577 MNXM162259 Globotriaosylceramide Globotriaosylceramide null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 1605716;8879102 cpd21578 MNXM527582 IV3GalNAca-Gb4Cer IV3GalNAca-Gb4Cer null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21579 MNXM43908 Galactosylgloboside Galactosylgloboside null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 62571 galgbside_cho SSEA3 cpd21580 MNXM13384 Monosialylgalactosylgloboside Monosialylgalactosylgloboside null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null SSEA4 cpd21581 MNXM13344 Globo-H Globo-H null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Globo-H cpd21582 MNXM174025 (Gal)3(GalNAc)1(Glc)1(GlcNAc)1(Cer)1 (Gal)3(GalNAc)1(Glc)1(GlcNAc)1(Cer)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21583 MNXM174029 (Gal)4(GalNAc)1(Glc)1(GlcNAc)1(Cer)1 (Gal)4(GalNAc)1(Glc)1(GlcNAc)1(Cer)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21584 MNXM174030 (Gal)4(GalNAc)1(Glc)1(GlcNAc)1(LFuc)1(Cer)1 (Gal)4(GalNAc)1(Glc)1(GlcNAc)1(LFuc)1(Cer)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21585 MNXM55634 GQ1b GQ1b null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null gq1b_cho cpd21586 MNXM163403 GT3 GT3 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null gt3_cho cpd21587 MNXM163402 GT2 GT2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null gt2_cho cpd21588 MNXM9302 GT1c GT1c null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 87789;87992 gt1c_cho Ganglioside-GT1c cpd21589 MNXM9260 GQ1c GQ1c null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 87791;87994 gq1c_cho Ganglioside-GQ1c cpd21590 MNXM13320 GP1c GP1c null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null gp1c_cho cpd21591 MNXM41523 GM1b GM1b null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 62370;78568 gm1b_cho cpd21592 MNXM54795 GD1c GD1c null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 87787;87990 gd1c_cho Ganglioside-GD1c cpd21593 MNXM147030 GT1aalpha GT1aalpha null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 78571;82608 gt1alpha_cho cpd21594 MNXM147031 GQ1balpha GQ1balpha null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 78572;82609 gq1balpha_cho cpd21595 MNXM174062 (GlcN)1(Ino(acyl)-P)1(Man)4(EtN)1(P)1 (GlcN)1(Ino(acyl)-P)1(Man)4(EtN)1(P)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21596 MNXM174063 (GlcN)1(Ino(acyl)-P)1(Man)4(EtN)2(P)2 (GlcN)1(Ino(acyl)-P)1(Man)4(EtN)2(P)2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21597 MNXM174066 (GlcNAc)1(Ino-P)1 (GlcNAc)1(Ino-P)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21598 MNXM174065 (GlcN)1(Ino-P)1 (GlcN)1(Ino-P)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21599 MNXM174056 (GlcN)1(Ino(acyl)-P)1 (GlcN)1(Ino(acyl)-P)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21600 MNXM174057 (GlcN)1(Ino(acyl)-P)1(Man)1 (GlcN)1(Ino(acyl)-P)1(Man)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21601 MNXM174058 (GlcN)1(Ino(acyl)-P)1(Man)1(EtN)1(P)1 (GlcN)1(Ino(acyl)-P)1(Man)1(EtN)1(P)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21602 MNXM174059 (GlcN)1(Ino(acyl)-P)1(Man)2(EtN)1(P)1 (GlcN)1(Ino(acyl)-P)1(Man)2(EtN)1(P)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21603 MNXM174060 (GlcN)1(Ino(acyl)-P)1(Man)3(EtN)1(P)1 (GlcN)1(Ino(acyl)-P)1(Man)3(EtN)1(P)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21604 MNXM174064 (GlcN)1(Ino(acyl)-P)1(Man)4(EtN)3(P)3 (GlcN)1(Ino(acyl)-P)1(Man)4(EtN)3(P)3 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21605 MNXM162302 (Xyl)1(Ser)1 (Xyl)1(Ser)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 9087691;9152749;9219443;9293390;9365365;9429028;9481541;9537896;9617245;9697813 cpd21606 MNXM162301 (Gal)1(Xyl)1(Ser)1 (Gal)1(Xyl)1(Ser)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 9087943;9152914;9219658;9293601;9365542;9429184;9481661;9538052;9617548;9698127 cpd21607 MNXM174024 (Gal)2(Xyl)1(Ser)1 (Gal)2(Xyl)1(Ser)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21608 MNXM174014 (Gal)2(GlcA)1(Xyl)1(Ser)1 (Gal)2(GlcA)1(Xyl)1(Ser)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21609 MNXM174001 (Gal)2(GalNAc)1(GlcA)1(Xyl)1(Ser)1 (Gal)2(GalNAc)1(GlcA)1(Xyl)1(Ser)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21610 MNXM174002 (Gal)2(GalNAc)1(GlcA)2(Xyl)1(Ser)1 (Gal)2(GalNAc)1(GlcA)2(Xyl)1(Ser)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21611 MNXM174006 (Gal)2(GalNAc)2(GlcA)2(Xyl)1(Ser)1 (Gal)2(GalNAc)2(GlcA)2(Xyl)1(Ser)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21612 MNXM174008 (Gal)2(GalNAc)3(GlcA)3(Xyl)1(Ser)1 (Gal)2(GalNAc)3(GlcA)3(Xyl)1(Ser)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21613 MNXM174013 (Gal)2(GlcA)1(GlcNAc)1(Xyl)1(Ser)1 (Gal)2(GlcA)1(GlcNAc)1(Xyl)1(Ser)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21614 MNXM174015 (Gal)2(GlcA)2(GlcNAc)1(Xyl)1(Ser)1 (Gal)2(GlcA)2(GlcNAc)1(Xyl)1(Ser)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21615 MNXM102520 (Gal)2(GlcA)2(GlcNAc)2(Xyl)1(Ser)1 (Gal)2(GlcA)2(GlcNAc)2(Xyl)1(Ser)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null ASSJVPACSYYHOZ-PVQABIFQSA-L 65140 InChI=1S/C48H77N3O39/c1-9(56)50-17-23(62)19(58)12(3-52)79-42(17)87-35-25(64)28(67)45(89-37(35)40(73)74)84-32-15(6-55)82-43(18(24(32)63)51-10(2)57)88-36-26(65)29(68)46(90-38(36)41(75)76)85-34-22(61)14(5-54)81-48(31(34)70)86-33-21(60)13(4-53)80-47(30(33)69)83-16-8-78-44(27(66)20(16)59)77-7-11(49)39(71)72/h11-38,42-48,52-55,58-70H,3-8,49H2,1-2H3,(H,50,56)(H,51,57)(H,71,72)(H,73,74)(H,75,76)/p-2/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-,42+,43+,44+,45+,46+,47-,48-/m0/s1 cpd21616 MNXM41354 Fucosyl-GM1 Fucosyl-GM1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 61575;78607 cpd21617 MNXM63408 (Glc)2(GlcNAc)2(Man)9(Asn)1 (Glc)2(GlcNAc)2(Man)9(Asn)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 59082 cpd21618 MNXM174101 (Man)4 (Man)4 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21619 MNXM174012 (Gal)2(Glc)1(GlcNAc)2(Cer)1 (Gal)2(Glc)1(GlcNAc)2(Cer)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21620 MNXM173988 (Gal)1(GalNAc)1(Glc)1(Neu5Ac)1(Cer)1 (Gal)1(GalNAc)1(Glc)1(Neu5Ac)1(Cer)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21621 MNXM174072 (GlcNAc)1(ManNAc)1(PP-Und)1 (GlcNAc)1(ManNAc)1(PP-Und)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21622 MNXM174087 (GlcNAc)4(LFuc)1(Man)3(Asn)1 (GlcNAc)4(LFuc)1(Man)3(Asn)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21623 MNXM174089 (GlcNAc)4(Man)3(Xyl)1(Asn)1 (GlcNAc)4(Man)3(Xyl)1(Asn)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21624 MNXM174007 (Gal)2(GalNAc)2(GlcA)3(Xyl)1 (Gal)2(GalNAc)2(GlcA)3(Xyl)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21625 MNXM173990 (Gal)1(GalNAc)1(GlcNAc)2 (Gal)1(GalNAc)1(GlcNAc)2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21626 MNXM9316 PA6 PA6 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21627 MNXM173996 (Gal)1(GlcNAc)1(Neu5Ac)1 (Gal)1(GlcNAc)1(Neu5Ac)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21628 MNXM527962 Linear B type 2 trisaccharide Linear B type 2 trisaccharide null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21629 MNXM174070 (GlcNAc)1(Man)3 (GlcNAc)1(Man)3 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21630 MNXM174069 (GlcNAc)1(Man)2 (GlcNAc)1(Man)2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21631 MNXM41565 3'-LM1-NeuGc 3'-LM1-NeuGc null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 62831 cpd21632 MNXM44002 (GlcNAc)4(Man)3 (GlcNAc)4(Man)3 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null WYUKJASPBYYQRJ-LGLGTWNCSA-N 62295 InChI=1S/C50H84N4O36/c1-12(61)51-23-34(72)39(20(9-59)79-44(23)77)86-47-26(54-15(4)64)35(73)40(21(10-60)84-47)87-48-38(76)41(88-50-43(37(75)30(68)19(8-58)83-50)90-46-25(53-14(3)63)33(71)28(66)17(6-56)81-46)31(69)22(85-48)11-78-49-42(36(74)29(67)18(7-57)82-49)89-45-24(52-13(2)62)32(70)27(65)16(5-55)80-45/h16-50,55-60,65-77H,5-11H2,1-4H3,(H,51,61)(H,52,62)(H,53,63)(H,54,64)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44?,45+,46+,47+,48+,49+,50-/m1/s1 cpd21633 MNXM13325 PA5 PA5 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21634 MNXM521746 Ga2-Cer Ga2-Cer null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21635 MNXM174069 (GlcNAc)1(Man)2 (GlcNAc)1(Man)2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21636 MNXM174039 (GalNAc)2(GlcNAc)4(Man)3 (GalNAc)2(GlcNAc)4(Man)3 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21637 MNXM43953 Sda antigen Sda antigen null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null FSHVDDBXSOOGMA-CKRVADEWSA-M 62647 InChI=1S/C39H65N3O29/c1-10(48)40-19-13(51)4-39(38(61)62,70-31(19)22(53)14(52)5-43)71-33-28(59)37(66-18(9-47)30(33)68-35-20(41-11(2)49)25(56)23(54)15(6-44)64-35)67-29-17(8-46)65-36(21(26(29)57)42-12(3)50)69-32-24(55)16(7-45)63-34(60)27(32)58/h13-37,43-47,51-60H,4-9H2,1-3H3,(H,40,48)(H,41,49)(H,42,50)(H,61,62)/p-1/t13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25+,26+,27+,28+,29+,30-,31+,32-,33+,34?,35-,36-,37-,39-/m0/s1 cpd21638 MNXM13337 PA4 PA4 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21639 MNXM13326 Sda antigen - related compound Sda antigen - related compound null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21640 MNXM146253 (GlcNAc)1(Man)1 (GlcNAc)1(Man)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null KFEUJDWYNGMDBV-KTNASFDVSA-N 76821 InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8-,9-,10+,11+,12-,13?,14+/m1/s1 C20887 CPD-16181 cpd21641 MNXM13391 McOse3Cer McOse3Cer null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21642 MNXM173985 (Fruf)1(Gal)2(Glc)1 (Fruf)1(Gal)2(Glc)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21643 MNXM174043 (Glc)1(Man)1 (Glc)1(Man)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21644 MNXM2842 (GlcNAc)2(Man)9(Asn)1 (GlcNAc)2(Man)9(Asn)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 915149 59092 cpd21645 MNXM174019 (Gal)2(GlcNAc)2(S)3 (Gal)2(GlcNAc)2(S)3 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21646 MNXM174018 (Gal)2(GlcNAc)2(S)2 (Gal)2(GlcNAc)2(S)2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21647 MNXM174003 (Gal)2(GalNAc)1(GlcNAc)1 (Gal)2(GalNAc)1(GlcNAc)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21648 MNXM8193 (Fruf)2(Glc)1 6-kestotriose C18H32O16 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null ODEHMIGXGLNAKK-OESPXIITSA-N HMDB33673 64833 InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(5-22)15(29)11(25)8(33-18)3-30-17(4-21)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1 6-KESTOSE cpd21649 MNXM174031 (GalA)2 (GalA)2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21650 MNXM174050 (GlcA)1(GlcNAc)1 (GlcA)1(GlcNAc)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21651 MNXM43850 nLc4 nLc4 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null IEQCXFNWPAHHQR-YKLSGRGUSA-N 60239 InChI=1S/C26H45NO21/c1-6(32)27-11-14(35)20(46-25-18(39)15(36)12(33)7(2-28)43-25)10(5-31)45-24(11)48-22-13(34)8(3-29)44-26(19(22)40)47-21-9(4-30)42-23(41)17(38)16(21)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13+,14-,15+,16-,17-,18-,19-,20-,21-,22+,23?,24+,25+,26+/m1/s1 CPD-16472 cpd21652 MNXM174046 (Glc)1(Xyl)1(Ser)1 (Glc)1(Xyl)1(Ser)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21653 MNXM174010 (Gal)2(GalNAc)3(Neu5Ac)2(Neu5Gc)1(Ser/Thr)1 (Gal)2(GalNAc)3(Neu5Ac)2(Neu5Gc)1(Ser/Thr)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21654 MNXM174009 (Gal)2(GalNAc)3(Neu5Ac)1(Neu5Gc)1(Ser/Thr)1 (Gal)2(GalNAc)3(Neu5Ac)1(Neu5Gc)1(Ser/Thr)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21655 MNXM43842 Monofucosyllactoisooctaosylceramide Monofucosyllactoisooctaosylceramide null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 62671 cpd21656 MNXM174011 (Gal)2(GalNAc)3(Neu5Gc)1(Ser/Thr)1 (Gal)2(GalNAc)3(Neu5Gc)1(Ser/Thr)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21657 MNXM174034 (GalNAc)1(GlcNAc)4(Man)3 (GalNAc)1(GlcNAc)4(Man)3 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21658 MNXM173994 (Gal)1(GlcNAc)1(LFuc)1(Neu5Ac)1(Ser/Thr)1 (Gal)1(GlcNAc)1(LFuc)1(Neu5Ac)1(Ser/Thr)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21659 MNXM174005 (Gal)2(GalNAc)1(GlcNAc)3 (Gal)2(GalNAc)1(GlcNAc)3 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21660 MNXM174018 (Gal)2(GlcNAc)2(S)2 (Gal)2(GlcNAc)2(S)2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21661 MNXM174071 (GlcNAc)1(Man)4 (GlcNAc)1(Man)4 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21662 MNXM174016 (Gal)2(GlcNAc)1(S)1 (Gal)2(GlcNAc)1(S)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21663 MNXM102521 (GlcA)1(GlcNAc)1(S)1 (GlcA)1(GlcNAc)1(S)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null NQEVMSRGYQJUGR-QKJYSWECSA-L 65142 InChI=1S/C14H23NO15S/c1-3(16)15-5-7(18)6(17)4(2-27-31(24,25)26)28-14(5)30-10-8(19)9(20)13(23)29-11(10)12(21)22/h4-11,13-14,17-20,23H,2H2,1H3,(H,15,16)(H,21,22)(H,24,25,26)/p-2/t4-,5-,6-,7-,8-,9-,10+,11+,13?,14-/m1/s1 cpd21664 MNXM173984 (Fru)1(*)2 (Fru)1(*)2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21665 MNXM173984 (Fru)1(*)2 (Fru)1(*)2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21666 MNXM43842 Monofucosyllactoisooctaosylceramide Monofucosyllactoisooctaosylceramide null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 62671 cpd21667 MNXM174047 (Glc)2(P)1 (Glc)2(P)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21668 MNXM174000 (Gal)1(LFuc)1(Me)1 (Gal)1(LFuc)1(Me)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21669 MNXM174023 (Gal)2(S)1(Cer)1 (Gal)2(S)1(Cer)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21670 MNXM174083 (GlcNAc)2(Man)4(PP-Dol)1 (GlcNAc)2(Man)4(PP-Dol)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21671 MNXM174049 (GlcA)1(GlcN)1(S)2 (GlcA)1(GlcN)1(S)2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21672 MNXM174097 (Man)1(*)2 (Man)1(*)2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21673 MNXM173986 (Gal)1(*)2 (Gal)1(*)2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21674 MNXM173984 (Fru)1(*)2 (Fru)1(*)2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21675 MNXM174097 (Man)1(*)2 (Man)1(*)2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21676 MNXM174097 (Man)1(*)2 (Man)1(*)2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21677 MNXM174097 (Man)1(*)2 (Man)1(*)2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21678 MNXM174040 (Glc)1(*)1(Cer)1 (Glc)1(*)1(Cer)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21679 MNXM174076 (GlcNAc)1(MurNAc)1(D-Ala-D-Ala-Lys-D-Glu-Ala)1(PP-Und)1 (GlcNAc)1(MurNAc)1(D-Ala-D-Ala-Lys-D-Glu-Ala)1(PP-Und)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21680 MNXM174105 (MurNAc)1(D-Ala-D-Ala-Lys-D-Glu-Ala)1(PP-Und)1 (MurNAc)1(D-Ala-D-Ala-Lys-D-Glu-Ala)1(PP-Und)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21681 MNXM174106 (MurNAc)1(D-Ala-D-Ala-Lys-gamma-D-Glu-Ala)1(PP-Und)1 (MurNAc)1(D-Ala-D-Ala-Lys-gamma-D-Glu-Ala)1(PP-Und)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21682 MNXM174077 (GlcNAc)1(MurNAc)1(D-Ala-D-Ala-Lys-gamma-D-Glu-Ala)1(PP-Und)1 (GlcNAc)1(MurNAc)1(D-Ala-D-Ala-Lys-gamma-D-Glu-Ala)1(PP-Und)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21683 MNXM174074 (GlcNAc)1(MurNAc)1(*)1(D-Ala-D-Ala-Lys-gamma-D-Glu-Ala)1(PP-Und)1 (GlcNAc)1(MurNAc)1(*)1(D-Ala-D-Ala-Lys-gamma-D-Glu-Ala)1(PP-Und)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21684 MNXM174075 (GlcNAc)1(MurNAc)1(D-Ala-D-Ala-A2pm-gamma-D-Glu-Ala)1(PP-Und)1 (GlcNAc)1(MurNAc)1(D-Ala-D-Ala-A2pm-gamma-D-Glu-Ala)1(PP-Und)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21685 MNXM174104 (MurNAc)1(D-Ala-D-Ala-A2pm-gamma-D-Glu-Ala)1(PP-Und)1 (MurNAc)1(D-Ala-D-Ala-A2pm-gamma-D-Glu-Ala)1(PP-Und)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21686 MNXM174073 (GlcNAc)1(MurNAc)1(*)1(D-Ala-D-Ala-A2pm-gamma-D-Glu-Ala)1(PP-Und)1 (GlcNAc)1(MurNAc)1(*)1(D-Ala-D-Ala-A2pm-gamma-D-Glu-Ala)1(PP-Und)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21687 MNXM174173 (Rib-ol)1(*)2(P)1 (Rib-ol)1(*)2(P)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21688 MNXM174044 (Glc)1(Rib-ol)1(*)2(P)1 (Glc)1(Rib-ol)1(*)2(P)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21689 MNXM174078 (GlcNAc)1(Rib-ol)1(*)2(P)1 (GlcNAc)1(Rib-ol)1(*)2(P)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21690 MNXM174095 (LAra)1(*)2 (LAra)1(*)2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21691 MNXM172499 (4dGlc)1(GalA)1 (4dGlc)1(GalA)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21692 MNXM172500 (4dGlc)1(GlcNAc)1 (4dGlc)1(GlcNAc)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21693 MNXM174048 (Glc)3(*)1 (Glc)3(*)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21694 MNXM174041 (Glc)1(Glc-1,5-lactone)1 (Glc)1(Glc-1,5-lactone)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21695 MNXM1111 (GlcNAc)2(Man)6(PP-Dol)1 (GlcNAc)2(Man)6(PP-Dol)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 449315 53023 cpd21696 MNXM1073 (GlcNAc)2(Man)7(PP-Dol)1 (GlcNAc)2(Man)7(PP-Dol)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 449312 59088 cpd21697 MNXM1074 (GlcNAc)2(Man)8(PP-Dol)1 (GlcNAc)2(Man)8(PP-Dol)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 449365 59091 cpd21698 MNXM1070 (Glc)1(GlcNAc)2(Man)9(PP-Dol)1 (Glc)1(GlcNAc)2(Man)9(PP-Dol)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 449649 59081 cpd21699 MNXM1112 (Glc)2(GlcNAc)2(Man)9(PP-Dol)1 (Glc)2(GlcNAc)2(Man)9(PP-Dol)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 449638 53020 cpd21700 MNXM173987 (Gal)1(GalNAc)1 (Gal)1(GalNAc)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21701 MNXM511601 Dolichyl D-glucosyl phosphate Dolichyl D-glucosyl phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21702 MNXM174085 (GlcNAc)2(Man)8(Asn)1 (GlcNAc)2(Man)8(Asn)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21703 MNXM174099 (Man)2(Ser/Thr)1 (Man)2(Ser/Thr)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21704 MNXM174086 (GlcNAc)3(LFuc)1(Man)3(Asn)1 (GlcNAc)3(LFuc)1(Man)3(Asn)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21705 MNXM174090 (GlcNAc)5(Man)3(Asn)1 (GlcNAc)5(Man)3(Asn)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21706 MNXM174100 (Man)3(Ser/Thr)1 (Man)3(Ser/Thr)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21707 MNXM174102 (Man)4(Ser/Thr)1 (Man)4(Ser/Thr)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21708 MNXM174042 (Glc)1(LFuc)1(Ser/Thr)1 (Glc)1(LFuc)1(Ser/Thr)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21709 MNXM173994 (Gal)1(GlcNAc)1(LFuc)1(Neu5Ac)1(Ser/Thr)1 (Gal)1(GlcNAc)1(LFuc)1(Neu5Ac)1(Ser/Thr)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21710 MNXM174103 (Man)5(Ser/Thr)1 (Man)5(Ser/Thr)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21711 MNXM174004 (Gal)2(GalNAc)1(GlcNAc)1(Ser/Thr)1 (Gal)2(GalNAc)1(GlcNAc)1(Ser/Thr)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21712 MNXM174038 (GalNAc)2(GlcA)1(S)2 (GalNAc)2(GlcA)1(S)2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21713 MNXM488729 6-(alpha-D-glucosaminyl)-1D-myo-inositol 6-(alpha-D-glucosaminyl)-1D-myo-inositol null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21714 MNXM174079 (GlcNAc)1(Ser/Thr)1 (GlcNAc)1(Ser/Thr)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21715 MNXM173993 (Gal)1(GalNAc)2(GlcNAc)1(Ser/Thr)1 (Gal)1(GalNAc)2(GlcNAc)1(Ser/Thr)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21716 MNXM174020 (Gal)2(GlcNAc)3(S)2 (Gal)2(GlcNAc)3(S)2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21717 MNXM174021 (Gal)2(GlcNAc)3(S)3 (Gal)2(GlcNAc)3(S)3 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21718 MNXM174068 (GlcNAc)1(Man)1(Ser/Thr)1 (GlcNAc)1(Man)1(Ser/Thr)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21719 MNXM174098 (Man)1(Ser/Thr)1 (Man)1(Ser/Thr)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21720 MNXM174082 (GlcNAc)2(Man)1(Ser/Thr)1 (GlcNAc)2(Man)1(Ser/Thr)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21721 MNXM174091 (GlcNAc)6(Man)3(Asn)1 (GlcNAc)6(Man)3(Asn)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21722 MNXM174090 (GlcNAc)5(Man)3(Asn)1 (GlcNAc)5(Man)3(Asn)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21723 MNXM174028 (Gal)3(GlcNAc)2(S)3 (Gal)3(GlcNAc)2(S)3 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21724 MNXM174027 (Gal)3(GlcNAc)2(S)2 (Gal)3(GlcNAc)2(S)2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21725 MNXM174017 (Gal)2(GlcNAc)2(S)1 (Gal)2(GlcNAc)2(S)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21726 MNXM174052 (GlcA)2(GlcN)1(GlcNAc)1(LIdoA)1(S)4 (GlcA)2(GlcN)1(GlcNAc)1(LIdoA)1(S)4 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21727 MNXM174051 (GlcA)2(GlcN)1(GlcNAc)1(LIdoA)1(S)3 (GlcA)2(GlcN)1(GlcNAc)1(LIdoA)1(S)3 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21728 MNXM174054 (GlcA)2(GlcN)1(GlcNAc)1(S)3 (GlcA)2(GlcN)1(GlcNAc)1(S)3 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21729 MNXM174053 (GlcA)2(GlcN)1(GlcNAc)1(S)2 (GlcA)2(GlcN)1(GlcNAc)1(S)2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21730 MNXM174055 (GlcA)2(GlcNAc)2(S)2 (GlcA)2(GlcNAc)2(S)2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21731 MNXM103137 (GlcA)2(GlcNAc)1(S)2 (GlcA)2(GlcNAc)1(S)2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null FOJGCVQVMIERTM-ZJSBRPKISA-J 65143 InChI=1S/C20H31NO24S2/c1-3(22)21-5-6(23)11(42-20-14(45-47(36,37)38)8(25)7(24)13(44-20)16(28)29)4(2-39-46(33,34)35)40-19(5)43-12-9(26)10(27)18(32)41-15(12)17(30)31/h4-15,18-20,23-27,32H,2H2,1H3,(H,21,22)(H,28,29)(H,30,31)(H,33,34,35)(H,36,37,38)/p-4/t4-,5-,6-,7+,8+,9-,10-,11-,12+,13+,14-,15+,18?,19-,20-/m1/s1 cpd21732 MNXM103136 (GlcA)2(GlcNAc)1(S)1 (GlcA)2(GlcNAc)1(S)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null GPVUMDXYYUIUAP-DICUPYAKSA-K 65144 InChI=1S/C20H31NO21S/c1-3(22)21-5-6(23)12(40-20-11(28)7(24)8(25)14(42-20)16(29)30)4(2-37-43(34,35)36)38-19(5)41-13-9(26)10(27)18(33)39-15(13)17(31)32/h4-15,18-20,23-28,33H,2H2,1H3,(H,21,22)(H,29,30)(H,31,32)(H,34,35,36)/p-3/t4-,5-,6-,7+,8+,9-,10-,11-,12-,13+,14+,15+,18?,19-,20-/m1/s1 cpd21733 MNXM174036 (GalNAc)2(GlcA)1(LIdoA)1(S)3 (GalNAc)2(GlcA)1(LIdoA)1(S)3 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21734 MNXM174035 (GalNAc)2(GlcA)1(LIdoA)1(S)2 (GalNAc)2(GlcA)1(LIdoA)1(S)2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21735 MNXM174037 (GalNAc)2(GlcA)1(S)1 (GalNAc)2(GlcA)1(S)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21736 MNXM174061 (GlcN)1(Ino(acyl)-P)1(Man)3(EtN)2(P)2 (GlcN)1(Ino(acyl)-P)1(Man)3(EtN)2(P)2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21737 MNXM174045 (Glc)1(Ser)1 (Glc)1(Ser)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21738 MNXM174096 (LFuc)1(Ser/Thr)1 (LFuc)1(Ser/Thr)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21739 MNXM174067 (GlcNAc)1(LFuc)1(Ser/Thr)1 (GlcNAc)1(LFuc)1(Ser/Thr)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21740 MNXM173995 (Gal)1(GlcNAc)1(LFuc)1(Ser/Thr)1 (Gal)1(GlcNAc)1(LFuc)1(Ser/Thr)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21741 MNXM174088 (GlcNAc)4(LFuc)1(Man)3(Xyl)1(Asn)1 (GlcNAc)4(LFuc)1(Man)3(Xyl)1(Asn)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21742 MNXM173999 (Gal)1(GlcNAc)3(LFuc)1(Man)3(Asn)1 (Gal)1(GlcNAc)3(LFuc)1(Man)3(Asn)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21743 MNXM173997 (Gal)1(GlcNAc)2(LFuc)1(Man)3(Asn)1 (Gal)1(GlcNAc)2(LFuc)1(Man)3(Asn)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21744 MNXM173998 (Gal)1(GlcNAc)2(LFuc)2(Man)3(Asn)1 (Gal)1(GlcNAc)2(LFuc)2(Man)3(Asn)1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21745 MNXM165306 (+-)-6-hydroxy-3-oxo-alpha-ionone (+-)-6-hydroxy-3-oxo-alpha-ionone C13H18O3 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)/C=C/[C@]1(O)C(=CC(=O)CC1(C)C)C JJRYPZMXNLLZFH-GFUIURDCSA-N 49177 InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m0/s1 --6-HYDROXY-3-OXO-ALPHA-IONONE cpd21746 MNXM174333 1,2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine 1,2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine C44H76NO8P 777 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OCC[N+](C)(C)C)[O-] InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,42H,6-7,12-13,18-19,24-41H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-/CRV:45+1,48-1 cpd21747 MNXM338657 1-2-Beta-D-Glucans 1-2-Beta-D-Glucans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@H](O*)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O*)O)O cpd21748 MNXM32122 1,2-dihexadecanoyl-sn-glycero-3-phosphocholine 1,2-dihexadecanoyl-sn-glycero-3-phosphocholine C40H80NO8P 733 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-] KILNVBDSWZSGLL-KXQOOQHDSA-N HMDB00564;HMDB00804;HMDB05250;HMDB07968 40265;44843;60474;72999;73797;77026 InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1 1-2-DIPALMITOYLPHOSPHATIDYLCHOLINE cpd21749 MNXM9578 1-3-D-xylooligosaccharides 1-3-D-xylooligosaccharides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O*)O)O 1-3-D-xylooligosaccharides cpd21750 MNXM338664 1-3-Diacylglycerols 1-3-Diacylglycerols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC(COC(=O)*)COC(=O)* cpd21751 MNXM338663 1-3-alpha-D-Glucans 1-3-alpha-D-Glucans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H]([C@@H]2O)O*)[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O*)O)O cpd21752 MNXM6492 1-3-beta-D-Glucans 1-3-beta-D-Glucans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H]([C@@H]2O)O*)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O*)O)O)O 37671;10800;10802;18294;18922;530;60750 C00965 1-3-beta-D-Glucans cpd21753 MNXM6596 1-4-D-xylooligosaccharides 1-4-D-xylooligosaccharides C20H34O17 546 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O* 1-4-D-xylooligosaccharides cpd21754 MNXM2905 1-4-alpha-D-Glucan 1-4-alpha-D-Glucan null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O*)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O*)O)O 14glucan 1-4-alpha-D-Glucan cpd21755 MNXM56632 1-4-alpha-D-galacturonosyl 1-4-alpha-D-galacturonosyl C18H23O19 543.36 ModelSEED -3 1 0 null 0 10000000 10000000 null null null 60190 1-4-alpha-D-galacturonosyl cpd21756 MNXM4897 1-4-beta-D-Glucan 1-4-beta-D-Glucan null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)*)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)*)O)O HMDB06944 18246;10812;23063;3529 C00760 1-4-beta-D-Glucan;CELLULOSE cpd21757 MNXM338665 1-4-beta-Xylan 1-4-beta-Xylan null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O* cpd21758 MNXM338666 1-5-Galactofuran 1-5-Galactofuran C88H145NO36P2 1855 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]([CH]1O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)NC(=O)C)OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])O[C@@H]1O[CH]([C@@H]([C@H]1O)O)[C@@H](CO[C@@H]1O[CH]([C@@H]([C@H]1O)O)[C@H](O[C@@H]1O[CH]([C@@H]([C@H]1O)O)[C@@H](CO)O)CO)O MUGCJJOLCONNDA-ARECYHNHSA-L InChI=1S/C88H147NO36P2/c1-48(2)23-14-24-49(3)25-15-26-50(4)27-16-28-51(5)29-17-30-52(6)31-18-32-53(7)33-19-34-54(8)35-20-36-55(9)37-21-38-56(10)39-22-40-57(11)41-42-113-126(108,109)125-127(110,111)124-83-65(89-59(13)94)66(97)80(62(44-91)115-83)122-85-73(104)67(98)77(58(12)114-85)118-88-76(107)71(102)82(123-88)64(46-93)117-87-75(106)69(100)79(120-87)61(96)47-112-84-72(103)70(101)81(121-84)63(45-92)116-86-74(105)68(99)78(119-86)60(95)43-90/h23,25,27,29,31,33,35,37,39,41,58,60-88,90-93,95-107H,14-22,24,26,28,30,32,34,36,38,40,42-47H2,1-13H3,(H,89,94)(H,108,109)(H,110,111)/p-2/b49-25+,50-27-,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-/t58-,60+,61+,62+,63+,64+,65+,66+,67-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77-,78?,79?,80+,81?,82?,83-,84+,85-,86+,87+,88+/m0/s1 cpd21759 MNXM9580 1-5-L-Arabinooligosaccharides 1-5-L-Arabinooligosaccharides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[CH]1O[C@H]([C@@H]([C@H]1O)O)OC[CH]1O[C@H]([C@@H]([C@H]1O)O)OC[CH]1O[C@H]([C@@H]([C@H]1O)O)O* 1-5-L-Arabinooligosaccharides cpd21760 MNXM114061 1-6-Galactofuran 1-6-Galactofuran C82H135NO31P2 1693 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]([CH]1O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)NC(=O)C)OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])O[C@@H]1O[CH]([C@@H]([C@H]1O)O)[C@@H](CO[C@@H]1O[CH]([C@@H]([C@H]1O)O)[C@@H](CO)O)O LPTDBNUBCLDANU-QVJGQXIASA-L InChI=1S/C82H137NO31P2/c1-47(2)23-14-24-48(3)25-15-26-49(4)27-16-28-50(5)29-17-30-51(6)31-18-32-52(7)33-19-34-53(8)35-20-36-54(9)37-21-38-55(10)39-22-40-56(11)41-42-104-115(99,100)114-116(101,102)113-78-63(83-58(13)87)64(90)76(61(44-85)106-78)111-80-70(96)65(91)73(57(12)105-80)108-82-72(98)68(94)77(112-82)62(45-86)107-81-71(97)67(93)75(110-81)60(89)46-103-79-69(95)66(92)74(109-79)59(88)43-84/h23,25,27,29,31,33,35,37,39,41,57,59-82,84-86,88-98H,14-22,24,26,28,30,32,34,36,38,40,42-46H2,1-13H3,(H,83,87)(H,99,100)(H,101,102)/p-2/b48-25+,49-27-,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-/t57-,59+,60+,61+,62+,63+,64+,65-,66+,67+,68+,69+,70+,71+,72+,73-,74?,75?,76+,77?,78-,79+,80-,81+,82+/m0/s1 CPD-12031 cpd21761 MNXM6038 1-6-alpha-D-glucan 1-6-alpha-D-glucan null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@H]1O[C@H](OC[C@H]2O[C@H](O*)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O 1-6-alpha-D-glucan cpd21762 MNXM165456 1-6-beta-D-Glucan 1-6-beta-D-Glucan null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O*)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O 16BDglcn cpd21763 MNXM343279 1-ACYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOC 1-ACYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOC null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)* cpd21764 MNXM343280 1-ACYL-2-OLEOYL-SN-GLYCERO-3-PHOSPHOCHOL 1-ACYL-2-OLEOYL-SN-GLYCERO-3-PHOSPHOCHOL null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)* cpd21765 MNXM343281 1-ACYL-2-S-12-HYDROXYOLEOYL-SN-GLYCE 1-ACYL-2-S-12-HYDROXYOLEOYL-SN-GLYCE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCC[C@H](C/C=C\CCCCCCCC(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)*)O cpd21766 MNXM1700 1-ACYL-GLYCERONE-3-PHOSPHATE 1-ACYL-GLYCERONE-3-PHOSPHATE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(COP(=O)([O-])[O-])COC(=O)* 15835;11229;13731;18995;2466;57534 cpd21767 MNXM162490 1-ALKENYL-2-ACYLGLYCEROL 1-ALKENYL-2-ACYLGLYCEROL null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null */C=C/OC[C@@H](OC(=O)*)CO 16903;11232;593;19000 C03454 1-ALKENYL-2-ACYLGLYCEROL cpd21768 MNXM887 1-alkyl-glycerone 3-phosphate 1-alkyl-glycerone 3-phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *COCC(=O)COP(=O)([O-])[O-] 390409;75973 17197;12688;13813;21941;73385;7675;73315;58049 C03715 akdhap_hs 1-ALKYL-GLYCERONE-3-PHOSPHATE cpd21769 MNXM343304 1-Alkenylglycerophosphoethanolamines 1-Alkenylglycerophosphoethanolamines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null */C=C/OC[C@H](COP(=O)(OCC[NH3+])[O-])O cpd21770 MNXM2587 1-Alkyl-2-acetyl-sn-glycero-3-phosphates 1-Alkyl-2-acetyl-sn-glycero-3-phosphates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@@H](OC(=O)C)COP(=O)([O-])[O-] 17555;11237;11241;19003;594;58191 1-Alkyl-2-acetyl-sn-glycero-3-phosphates cpd21771 MNXM343311 1-Alkyl-sn-glycero-3-phosphocholines 1-Alkyl-sn-glycero-3-phosphocholines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@H](COP(=O)(OCC[N+](C)(C)C)[O-])O cpd21772 MNXM343313 1-Alkyl-sn-glycerol-3-phosphates 1-Alkyl-sn-glycerol-3-phosphates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@H](COP(=O)([O-])[O-])O cpd21773 MNXM343347 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[CH]([CH](NC(=O)[CH](O)*)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O cpd21774 MNXM32740 1-carboxycyclohexanoyl-CoA 1-carboxycyclohexanoyl-CoA C29H41N7O19P3S 921 ModelSEED -5 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)[CH]1CC[CH](CC1)C(=O)[O-])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O UJHYDTBZLMASAV-AZKLLKNGSA-I InChI=1S/C29H46N7O19P3S/c1-29(2,22(39)25(40)32-8-7-18(37)31-9-10-59-28(43)16-5-3-15(4-6-16)27(41)42)12-52-58(49,50)55-57(47,48)51-11-17-21(54-56(44,45)46)20(38)26(53-17)36-14-35-19-23(30)33-13-34-24(19)36/h13-17,20-22,26,38-39H,3-12H2,1-2H3,(H,31,37)(H,32,40)(H,41,42)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-5/t15?,16?,17-,20-,21-,22+,26-/m1/s1 1-CARBOXYCYCLOHEXANOYL-COA cpd21775 MNXM59388 1,1,3-propanetricarboxylic acid, 3-amino- 1,1,3-propanetricarboxylic acid, 3-amino- C6H7NO6 191 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](CC(C(=O)[O-])C(=O)[O-])[NH3+] HMDB41900 21299 1-CARBOXYGLUTAMIC_ACID cpd21776 MNXM32762 1-deoxyxylonojirimycin 1-deoxyxylonojirimycin C5H12NO3 133 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O[CH]1[CH](O)C[NH2+]C[CH]1O RMCNETIHECSPMZ-UHFFFAOYSA-O InChI=1S/C5H11NO3/c7-3-1-6-2-4(8)5(3)9/h3-9H,1-2H2/p+1 1-DEOXYXYLONOJIRIMYCIN cpd21777 MNXM356203 1-ethyladenine 1-ethyladenine C7H9N5 163 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCn1cnc2c(c1N)ncn2 MUIPLRMGAXZWSQ-UHFFFAOYSA-N InChI=1S/C7H9N5/c1-2-12-4-11-5-6(8)9-3-10-7(5)12/h3-4H,2H2,1H3,(H2,8,9,10) cpd21778 MNXM356206 1-Haloalkanes 1-Haloalkanes null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 19044 cpd21779 MNXM3782 1-Hydroxy-2-oxolimonenes 1-Hydroxy-2-oxolimonenes C10H16O2 168 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=C)[CH]1CCC(C(=O)C1)(C)O JEQLRDRDFLXSHY-UHFFFAOYSA-N 50246;64233 InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3 C18019 1-Hydroxy-2-oxolimonenes cpd21780 MNXM371431 1-Lysophosphatidates 1-Lysophosphatidates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](OC(=O)*)COP(=O)([O-])[O-] cpd21781 MNXM6619 1-O-ALKYL-2-ACETYL-3-ACYL-SN-GLYCEROL 1-O-ALKYL-2-ACETYL-3-ACYL-SN-GLYCEROL null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@@H](OC(=O)C)COC(=O)* 17473;11208;18979;651;78722 C04361 1-O-ALKYL-2-ACETYL-3-ACYL-SN-GLYCEROL cpd21782 MNXM453136 1-PHOSPHATIDYL-1D-MYO-INOSITOL-34-BISPH 1-PHOSPHATIDYL-1D-MYO-INOSITOL-34-BISPH null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)O[C@@H](COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])[O-])COC(=O)* cpd21783 MNXM453137 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)O[C@@H](COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)([O-])[O-])[C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])O)[O-])COC(=O)* cpd21784 MNXM453138 1-PHOSPHATIDYL-1D-MYO-INOSITOL-5-PHOSPHA 1-PHOSPHATIDYL-1D-MYO-INOSITOL-5-PHOSPHA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)O[C@@H](COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])O)[O-])COC(=O)* cpd21785 MNXM13942 1-phosphatidyl-myo-inositol 2-mannose 1-phosphatidyl-myo-inositol 2-mannose null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](O[C@H]2[C@H](OP(=O)(OC[C@@H](OC(=O)*)COC(=O)*)[O-])[C@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O 1-PHOSPHATIDYL-MYO-INOSITOL-2-MANNOSE cpd21786 MNXM6622 1-RADYL-2-ACYL-SN-GLYCERO-3-PHOSPHOLIPID 1-RADYL-2-ACYL-SN-GLYCERO-3-PHOSPHOLIPID null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@H](COP(=O)(O*)[O-])O 76590 C05217 1-RADYL-2-ACYL-SN-GLYCERO-3-PHOSPHOLIPID cpd21787 MNXM3784 10-Formyldihydrofolates 10-Formyldihydrofolates C20H19N7O7 471 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=CN(c1ccc(cc1)C(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])CC1=Nc2c(NC1)nc([nH]c2=O)N UXFQDXABPXWSTK-ZDUSSCGKSA-L HMDB06485 15634;11303;19107;697;57452 InChI=1S/C20H21N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,13H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/p-2/t13-/m0/s1 C03204 10-FORMYL-DIHYDROFOLATE-GLU-N;CPD-14932 cpd21788 MNXM10699 11-Beta-Hydroxysteroids1 11-Beta-Hydroxysteroids1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC2(C)[CH](*)CC[CH]2[CH]2[CH]1C1(C)CCCC[CH]1CC2 35346;13774;19134;738 C01058 11-Beta-Hydroxysteroids1 cpd21789 MNXM9666 11-Cis-Retinyl-Esters 11-Cis-Retinyl-Esters null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)OC/C=C(/C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)\C 11-Cis-Retinyl-Esters cpd21790 MNXM9669 11-Hydroxyjasmonates 11-Hydroxyjasmonates C12H17O4 226 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[CH]1CCC(=O)[CH]1C/C=C\[CH](O)C KLPBEXRQJBKPDM-IHWYPQMZSA-M InChI=1S/C12H18O4/c1-8(13)3-2-4-10-9(7-12(15)16)5-6-11(10)14/h2-3,8-10,13H,4-7H2,1H3,(H,15,16)/p-1/b3-2- 11-Hydroxyjasmonates cpd21791 MNXM9672 11-Oxosteroids 11-Oxosteroids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC2(C)[CH](*)CC[CH]2[CH]2[CH]1C1(C)CCCC[CH]1CC2 47787;13773;19127;725 C01985 11-Oxosteroids cpd21792 MNXM97445 11-cis-3-hydroxyretinal-RBPs 11-cis-3-hydroxyretinal-RBPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 11-cis-3-hydroxyretinal-RBPs cpd21793 MNXM97446 11-cis-3-hydroxyretinol-RBPs 11-cis-3-hydroxyretinol-RBPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 11-cis-3-hydroxyretinol-RBPs cpd21794 MNXM32024 1,12-diaminooctane 1,12-diaminooctane C12H30N2 200 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [NH3+]CCCCCCCCCCCC[NH3+] QFTYSVGGYOXFRQ-UHFFFAOYSA-P 49385 InChI=1S/C12H28N2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-14H2/p+2 112-DIAMINOOCTANE cpd21795 MNXM9675 11C-Retinal-RALBPs 11C-Retinal-RALBPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 11C-Retinal-RALBPs cpd21796 MNXM9676 11C-Retinol-RALBPs 11C-Retinol-RALBPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 11C-Retinol-RALBPs cpd21797 MNXM13986 12-DIACYL-3-3-ETCETERA-GLYCEROL 12-DIACYL-3-3-ETCETERA-GLYCEROL null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H]1O[C@](O[C@@H]2[C@@H](O)[C@H](OC[C@H](OC(=O)*)COC(=O)*)O[C@@H]([C@@H]2O)CO)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)[O-])O)O 12-DIACYL-3-3-ETCETERA-GLYCEROL cpd21798 MNXM468343 12-DIACYL-3-O-ALPHA-D-GLUCOPYRANOSYL- 12-DIACYL-3-O-ALPHA-D-GLUCOPYRANOSYL- null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OC[C@H](OC(=O)*)COC(=O)*)[C@@H]([C@H]([C@@H]1O)O)O cpd21799 MNXM468344 12-DIACYL-3-O-ALPHA-D-GLUCOPYRANOSYL1 12-DIACYL-3-O-ALPHA-D-GLUCOPYRANOSYL1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OC[C@H](OC(=O)*)COC(=O)*)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O cpd21800 MNXM3416 12-EPOXYPROPANE 12-EPOXYPROPANE C3H6O 58 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH]1CO1 GOOHAUXETOMSMM-UHFFFAOYSA-N HMDB31558 38685;11158;23934 InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3 C15508 12-EPOXYPROPANE cpd21801 MNXM468347 12-Hydroxyjasmonate-Sulfates 12-Hydroxyjasmonate-Sulfates C12H16O6S 290 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[CH]1CCC(=O)[CH]1C/C=C\CCOS(=O)(=O)[O-] InChI=1S/C12H18O6S/c13-11-6-5-9(8-12(14)15)10(11)4-2-1-3-7-19(16,17)18/h1-2,9-10H,3-8H2,(H,14,15)(H,16,17,18)/b2-1-/CRV:19.6 cpd21802 MNXM8014 12-Hydroxyjasmonates 12-Hydroxyjasmonates C12H17O4 226 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OCC/C=C\C[CH]1[CH](CCC1=O)CC(=O)[O-] RZGFUGXQKMEMOO-BSANDHCLSA-M 132022;37420 InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/p-1/b2-1-/t9-,10-/m1/s1 C21385 12-Hydroxyjasmonates;CPD-11253 cpd21803 MNXM468342 12-apo-Carotenals 12-apo-Carotenals null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C(=C/C=C/C=C(/C=C/C=C(\C)/*)\C)/C cpd21804 MNXM30394 13-BETA-D-XYLANS 13-BETA-D-XYLANS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O*)O)O 18924 13-BETA-D-XYLANS cpd21805 MNXM32270 1,3-dibromopropan-2-one 1,3-dibromopropan-2-one C3H4Br2O 216 ModelSEED 0 1 0 null 0 10000000 10000000 null null null BrCC(=O)CBr LQQKDSXCDXHLLF-UHFFFAOYSA-N InChI=1S/C3H4Br2O/c4-1-3(6)2-5/h1-2H2 13-DIBROMOPROPAN-2-ONE cpd21806 MNXM32289 1,3-dinitrobenzene 1,3-dinitrobenzene C6H4N2O4 168 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1cccc(c1)N(=O)=O WDCYWAQPCXBPJA-UHFFFAOYSA-N 51397;44536 InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H 13-DINITROBENZENE cpd21807 MNXM32376 1,5-dideoxy-1,5-imino-D-galactitol 1,5-dideoxy-1,5-imino-D-galactitol C6H14NO4 163 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1[NH2+]C[C@@H]([C@H]([C@H]1O)O)O LXBIFEVIBLOUGU-DPYQTVNSSA-O 135923 InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/p+1/t3-,4+,5+,6-/m1/s1 15-DIDEOXY-15-IMINO-D-GALACTITOL cpd21808 MNXM97674 16-Alpha-D-Mannan-Backbones 16-Alpha-D-Mannan-Backbones null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[CH]1O[CH](OC[CH]2O[CH](OC[CH]3O[CH](O*)[CH]([CH]([CH]3O)O)O)[CH]([CH]([CH]2O)O)O)[CH]([CH]([CH]1O)O)O 16-Alpha-D-Mannan-Backbones cpd21809 MNXM468407 16-a-D-Man-16-a-D-Man-Oligosac 16-a-D-Man-16-a-D-Man-Oligosac null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](O*)[C@H]([C@H]([C@@H]4O)O)O)[C@H]([C@H]([C@@H]3O)O)O)[C@H]([C@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O cpd21810 MNXM468408 16-alpha-D-Mannosyloligosaccharides 16-alpha-D-Mannosyloligosaccharides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](O*)[C@H]([C@H]([C@@H]4O)O)O)[C@H]([C@H]([C@@H]3O)O)O)[C@H]([C@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O cpd21811 MNXM14023 16S-rRNA-2-O-methylcytidine1402 16S-rRNA-2-O-methylcytidine1402 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1[C@H](OP(=O)(O*)[O-])[C@H](O[C@H]1n1ccc(nc1=O)N)COP(=O)(O*)[O-] 16S-rRNA-2-O-methylcytidine1402 cpd21812 MNXM14024 16S-rRNA-2-O-methylcytidine1409 16S-rRNA-2-O-methylcytidine1409 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1[C@H](OP(=O)(O*)[O-])[C@H](O[C@H]1n1ccc(nc1=O)N)COP(=O)(O*)[O-] 16S-rRNA-2-O-methylcytidine1409 cpd21813 MNXM14025 16S-rRNA-5-O-methylcytosine1407 16S-rRNA-5-O-methylcytosine1407 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cc(C)c(nc1=O)N)[O-] 16S-rRNA-5-O-methylcytosine1407 cpd21814 MNXM14026 16S-rRNA-5-O-methylcytosine967 16S-rRNA-5-O-methylcytosine967 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cc(C)c(nc1=O)N)[O-] 16S-rRNA-5-O-methylcytosine967 cpd21815 MNXM14027 16S-rRNA-7-methylguanine1405 16S-rRNA-7-methylguanine1405 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1c[n+](c2c1nc(N)[nH]c2=O)C)[O-] 16S-rRNA-7-methylguanine1405 cpd21816 MNXM14038 16S-rRNA-N1-methyladenine1408 16S-rRNA-N1-methyladenine1408 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1ncn(c2=N)C)[O-] 16S-rRNA-N1-methyladenine1408 cpd21817 MNXM14039 16S-rRNA-N2-methylguanine1207 16S-rRNA-N2-methylguanine1207 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNc1[nH]c(=O)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(O*)[O-])COP(=O)(O*)[O-] 16S-rRNA-N2-methylguanine1207 cpd21818 MNXM14040 16S-rRNA-N2-methylguanine966 16S-rRNA-N2-methylguanine966 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNc1[nH]c(=O)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(O*)[O-])COP(=O)(O*)[O-] 16S-rRNA-N2-methylguanine966 cpd21819 MNXM14041 16S-rRNA-N2methylguanine1516 16S-rRNA-N2methylguanine1516 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNc1[nH]c(=O)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(O*)[O-])COP(=O)(O*)[O-] 16S-rRNA-N2methylguanine1516 cpd21820 MNXM14042 16S-rRNA-N3-methyluracil1498 16S-rRNA-N3-methyluracil1498 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(=O)n(c1=O)C)[O-] 16S-rRNA-N3-methyluracil1498 cpd21821 MNXM14043 16S-rRNA-N4-methylcytidine1402 16S-rRNA-N4-methylcytidine1402 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNc1ccn(c(=O)n1)[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(O*)[O-])COP(=O)(O*)[O-] 16S-rRNA-N4-methylcytidine1402 cpd21822 MNXM14044 16S-rRNA-N6-dimethyladenine1518-1519 16S-rRNA-N6-dimethyladenine1518-1519 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O[C@@H]2[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]2O)n2cnc3c2ncnc3N(C)C)[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N(C)C)[O-] 16S-rRNA-N6-dimethyladenine1518-1519 cpd21823 MNXM14045 16S-rRNA-N7-methylguanine527 16S-rRNA-N7-methylguanine527 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1c[n+](c2c1nc(N)[nH]c2=O)C)[O-] 16S-rRNA-N7-methylguanine527 cpd21824 MNXM14028 16S-rRNA-adenine1408 16S-rRNA-adenine1408 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N)[O-] 16S-rRNA-adenine1408 cpd21825 MNXM14029 16S-rRNA-adenine1518-adenine1519 16S-rRNA-adenine1518-adenine1519 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O[C@@H]2[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]2O)n2cnc3c2ncnc3N)[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N)[O-] 16S-rRNA-adenine1518-adenine1519 cpd21826 MNXM9714 16S-rRNA-cytidine1402 16S-rRNA-cytidine1402 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(nc1=O)N)[O-] 16S-rRNA-cytidine1402 cpd21827 MNXM14030 16S-rRNA-cytidine1409 16S-rRNA-cytidine1409 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(nc1=O)N)[O-] 16S-rRNA-cytidine1409 cpd21828 MNXM14031 16S-rRNA-cytosine1407 16S-rRNA-cytosine1407 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(nc1=O)N)[O-] 16S-rRNA-cytosine1407 cpd21829 MNXM14032 16S-rRNA-cytosine967 16S-rRNA-cytosine967 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(nc1=O)N)[O-] 16S-rRNA-cytosine967 cpd21830 MNXM14033 16S-rRNA-guanine-1207 16S-rRNA-guanine-1207 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)[O-] 16S-rRNA-guanine-1207 cpd21831 MNXM14034 16S-rRNA-guanine-1405 16S-rRNA-guanine-1405 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)[O-] 16S-rRNA-guanine-1405 cpd21832 MNXM14035 16S-rRNA-guanine-527 16S-rRNA-guanine-527 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)[O-] 16S-rRNA-guanine-527 cpd21833 MNXM14036 16S-rRNA-guanine-966 16S-rRNA-guanine-966 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)[O-] 16S-rRNA-guanine-966 cpd21834 MNXM14037 16S-rRNA-guanine1516 16S-rRNA-guanine1516 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)[O-] 16S-rRNA-guanine1516 cpd21835 MNXM9715 16S-rRNA-pseudouridine516 16S-rRNA-pseudouridine516 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O)[O-] 16S-rRNA-pseudouridine516 cpd21836 MNXM14046 16S-rRNA-uracil1498 16S-rRNA-uracil1498 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)[O-] 16S-rRNA-uracil1498 cpd21837 MNXM9716 16S-rRNA-uridine516 16S-rRNA-uridine516 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)[O-] 16S-rRNA-uridine516 cpd21838 MNXM468417 17-Alpha-Hydroxysteroids 17-Alpha-Hydroxysteroids C19H32O2 292 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1CCC2([CH](C1)CC[CH]1[CH]2CCC2([CH]1CC[C@H]2O)C)C CBMYJHIOYJEBSB-OBWQPBIBSA-N InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12?,13?,14?,15?,16?,17-,18?,19?/m1/s1 cpd21839 MNXM162327 17-BETA-HYDROXYANDROSTAN-3-ONE 17-BETA-HYDROXYANDROSTAN-3-ONE C19H30O2 290 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2([CH](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C NVKAWKQGWWIWPM-MISPCMORSA-N HMDB06770 2150;85278 InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14+,15+,16+,17+,18+,19+/m1/s1 C05293 17-BETA-HYDROXYANDROSTAN-3-ONE cpd21840 MNXM32399 1,7-diaminoheptane 1,7-diaminoheptane C7H20N2 130 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [NH3+]CCCCCCC[NH3+] PWSKHLMYTZNYKO-UHFFFAOYSA-P InChI=1S/C7H18N2/c8-6-4-2-1-3-5-7-9/h1-9H2/p+2 17-DIAMINOHEPTANE cpd21841 MNXM32408 1,8-diaminooctane 1,8-diaminooctane C8H22N2 144 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [NH3+]CCCCCCCC[NH3+] PWGJDPKCLMLPJW-UHFFFAOYSA-P 73112 InChI=1S/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2/p+2 18-DIAMINOOCTANE cpd21842 MNXM97900 18S-rRNA-N1-methylpseudouridine-1191 18S-rRNA-N1-methylpseudouridine-1191 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)c1cn(C)c(=O)[nH]c1=O)[O-] 18S-rRNA-N1-methylpseudouridine-1191 cpd21843 MNXM14056 18S-rRNA-N6-dimethyladenine1779-1780 18S-rRNA-N6-dimethyladenine1779-1780 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O[C@@H]2[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]2O)n2cnc3c2ncnc3N(C)C)[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N(C)C)[O-] 18S-rRNA-N6-dimethyladenine1779-1780 cpd21844 MNXM14055 18S-rRNA-adenine1779-adenine1780 18S-rRNA-adenine1779-adenine1780 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O[C@@H]2[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]2O)n2cnc3c2ncnc3N)[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N)[O-] 18S-rRNA-adenine1779-adenine1780 cpd21845 MNXM97901 18S-rRNA-pseudouridine-1191 18S-rRNA-pseudouridine-1191 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O)[O-] 18S-rRNA-pseudouridine-1191 cpd21846 MNXM35128 2-Hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene) but-2-enoic acid 2-Hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene) but-2-enoic acid C13H9O4 230 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(=O)C/C=C\1/Cc2c(C1=O)cccc2 MZXLUQGYWMMWCS-WFMPKDELSA-M 1126;1127;19608;19609 InChI=1S/C13H10O4/c14-11(13(16)17)6-5-9-7-8-3-1-2-4-10(8)12(9)15/h1-6,14H,7H2,(H,16,17)/p-1/b9-5-,11-6- C07718;C07725 1OXO2YLIDENE;2OXO1YLIDENE cpd21847 MNXM4962 2-2-HYDROXYACYLSPHINGOSINE 2-2-HYDROXYACYLSPHINGOSINE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[CH]([C@@H](NC(=O)[CH](O)*)CO)O 16456;11461;19408;964 C03823 2-2-HYDROXYACYLSPHINGOSINE cpd21848 MNXM152411 2-3-4-Saturated-L-Phosphatidates 2-3-4-Saturated-L-Phosphatidates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CCCC(=O)OC[C@@H](OC(=O)CCC*)COP(=O)([O-])[O-] POTCZYQVVNXUIG-BQBZGAKWSA-M 5221122;76108 73291 InChI=1S/C11H17N3O6/c12-6(4-9(16)17)10(18)13-5-8(15)14-3-1-2-7(14)11(19)20/h6-7H,1-5,12H2,(H,13,18)(H,16,17)(H,19,20)/p-1/t6-,7-/m0/s1 2-3-4-Saturated-L-Phosphatidates;L-PHOSPHATIDATE cpd21849 MNXM9786 2-3-CARBOXY-3-METHYLAMMONIOPROPYL-L- 2-3-CARBOXY-3-METHYLAMMONIOPROPYL-L- null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)Cc1c[nH]c(n1)CC[C@@H](C(=O)[O-])[NH2+]C 2-3-CARBOXY-3-METHYLAMMONIOPROPYL-L- cpd21850 MNXM101544 2'-(5''-phosphoribosyl)-3'-dephospho-CoA 2'-(5''-phosphoribosyl)-3'-dephospho-CoA C26H42N7O19P3S 885 ModelSEED -4 1 0 null 0 10000000 10000000 null null null SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OC[C@@H](C(=O)*)[NH2+]*)[O-])n1cnc2c1ncnc2N)[O-])[O-])(C)C)O QPIDRKLSWXSKDV-JIRKQKIOSA-J 65332;65338 InChI=1S/C26H44N7O20P3S/c1-26(2,20(38)23(39)29-4-3-14(34)28-5-6-57)9-49-56(45,46)53-55(43,44)48-8-13-17(36)19(24(50-13)33-11-32-15-21(27)30-10-31-22(15)33)52-25-18(37)16(35)12(51-25)7-47-54(40,41)42/h10-13,16-20,24-25,35-38,57H,3-9H2,1-2H3,(H,28,34)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t12-,13-,16-,17-,18-,19-,20+,24-,25+/m1/s1 cpd21851 MNXM478410 2-ACYL-GPE 2-ACYL-GPE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](OC(=O)*)COP(=O)(OCC[NH3+])[O-] cpd21852 MNXM473955 2-(alpha-lactyl)-TPP 2-(alpha-lactyl)-TPP C15H20N4O10P2S 512 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](Cc1sc(c([n+]1Cc1cnc(nc1N)C)C)CCOP(=O)(OP(=O)(O)[O-])[O-])O InChI=1S/C15H22N4O10P2S/c1-8-12(3-4-28-31(26,27)29-30(23,24)25)32-13(5-11(20)15(21)22)19(8)7-10-6-17-9(2)18-14(10)16/h6,11,20H,3-5,7H2,1-2H3,(H5-,16,17,18,21,22,23,24,25,26,27)/CRV:19+1,26-1 cpd21853 MNXM6692 2-amino-4-carboxypyrimidine 2-amino-4-carboxypyrimidine C5H4N3O2 139 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Nc1nccc(n1)C(=O)[O-] GKFPFLBDQJVJIH-UHFFFAOYSA-N InChI=1S/C5H5N3O2/c6-5-7-2-1-3(8-5)4(9)10/h1-2H,(H,9,10)(H2,6,7,8) 2-AMINO-4-CARBOXYPYRIMIDINE cpd21854 MNXM34848 2-amino-4-oxo-6-(erythro-1',2',3'-trihydroxyprolyl)-7,8-dihydroxypteridine triphosphate 2-amino-4-oxo-6-(erythro-1',2',3'-trihydroxyprolyl)-7,8-dihydroxypteridine triphosphate C9H15N5O15P3 529 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[CH]([CH]([CH]1Nc2c(=O)[nH]c(nc2N([CH]1O)O)N)O)COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-] LANZWJSPZAYYNO-UHFFFAOYSA-K InChI=1S/C9H18N5O15P3/c10-9-12-6-4(7(17)13-9)11-3(8(18)14(6)19)5(16)2(15)1-27-31(23,24)29-32(25,26)28-30(20,21)22/h2-3,5,8,11,15-16,18-19H,1H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,10,12,13,17)/p-3 2-AMINO-ETCETERA-TRIPHOSPHATE cpd21855 MNXM478412 2-Acyl-sn-glycerol-3-phosphates 2-Acyl-sn-glycerol-3-phosphates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](OC(=O)*)COP(=O)([O-])[O-] cpd21856 MNXM478419 2-Acylglycero-Phosphocholines 2-Acylglycero-Phosphocholines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](OC(=O)*)COP(=O)(OCC[N+](C)(C)C)[O-] cpd21857 MNXM14177 2-Alpha-Mannosyl-Heteroglycans 2-Alpha-Mannosyl-Heteroglycans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 509 C04097 2-Alpha-Mannosyl-Heteroglycans cpd21858 MNXM15850 2-Aminobutyrate 2-Aminobutyrate C4H9NO2 103 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]([NH3+])CC QWCKQJZIFLGMSD-UHFFFAOYSA-N 35621;86508 InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) 2-Aminobutyrate cpd21859 MNXM478593 2-Arylethylamines 2-Arylethylamines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CC[NH3+] cpd21860 MNXM34913 2-aminoethylbromide 2-aminoethylbromide C2H7BrN 124 ModelSEED 1 1 0 null 0 10000000 10000000 null null null BrCC[NH3+] IZQAUUVBKYXMET-UHFFFAOYSA-O InChI=1S/C2H6BrN/c3-1-2-4/h1-2,4H2/p+1 2-BROMOETHYLAMINE cpd21861 MNXM34915 2-bromoporphobilinogen 2-bromoporphobilinogen C10H12BrN2O4 305 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [NH3+]Cc1[nH]c(c(c1CC(=O)[O-])CCC(=O)[O-])Br KBACDURQNLFTOL-UHFFFAOYSA-M InChI=1S/C10H13BrN2O4/c11-10-5(1-2-8(14)15)6(3-9(16)17)7(4-12)13-10/h13H,1-4,12H2,(H,14,15)(H,16,17)/p-1 2-BROMOPORPHOBILINOGEN cpd21862 MNXM14214 2-carboxymuconate 2-carboxymuconate C7H3O6 186 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C=C/C=C(C(=O)[O-])C(=O)[O-] SLUDRBHRUDRZJZ-HNQUOIGGSA-K InChI=1S/C7H6O6/c8-5(9)3-1-2-4(6(10)11)7(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13)/p-3/b3-1+ 2-CARBOXYMUCONATE cpd21863 MNXM34956 2-chloroethanamine 2-chloroethanamine C2H7ClN 79 ModelSEED 1 1 0 null 0 10000000 10000000 null null null ClCC[NH3+] VKPPFDPXZWFDFA-UHFFFAOYSA-O InChI=1S/C2H6ClN/c3-1-2-4/h1-2,4H2/p+1 2-CHLOROETHYLAMINE cpd21864 MNXM3809 2-deoxyglucose-6-phosphate 2-deoxyglucose-6-phosphate C6H15O8P 246 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CC[C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O UQJFZAAGZAYVKZ-CERMHHMHSA-L 16043;1079;11570;19554;57615;84756;84760 InChI=1S/C6H13O8P/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4-,5?,6+/m1/s1 C06369 2doxg6p 2-DEOXY-D-GLUCOSE-6-PHOSPHATE;2-DEOXYGLUCOSE-6-PHOSPHATE cpd21865 MNXM14228 2-Dehydropyranoses 2-Dehydropyranoses null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]1O[CH](O)C(=O)[CH]([CH]1O)O FYWIDDXZIOQEQU-UHFFFAOYSA-N InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-4,6-9,11H,1H2 2-Dehydropyranoses cpd21866 MNXM479115 2-Deoxy-D-Ribosyl-Base 2-Deoxy-D-Ribosyl-Base null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](C[C@@H]1O)* cpd21867 MNXM97426 2-H-4-G-glutamylamino-butanoyl-BtrI 2-H-4-G-glutamylamino-butanoyl-BtrI null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 2-H-4-G-glutamylamino-butanoyl-BtrI cpd21868 MNXM8106 2-hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol 2-hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol C38H58O4 578 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(O)c(C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)c(c(c1O)O)C ZQXNZNKHQXLVCV-HGJBZHBGSA-N HMDB12146 2167846 64253 InChI=1S/C38H58O4/c1-27(2)15-10-16-28(3)17-11-18-29(4)19-12-20-30(5)21-13-22-31(6)23-14-24-32(7)25-26-34-33(8)35(39)37(41)38(42-9)36(34)40/h15,17,19,21,23,25,39-41H,10-14,16,18,20,22,24,26H2,1-9H3/b28-17+,29-19+,30-21+,31-23+,32-25+ 2-HEXAPRENYL-3-METHYL-5-HYDROXY-6-METHOX cpd21869 MNXM5569 2-hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol 2-hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol C38H58O3 562 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(O)c(c(c1O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)C ATQQULXELMEJIX-NSUIJKAQSA-N HMDB12147 2167821 61473 InChI=1S/C38H58O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27,39-40H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+ 2-HEXAPRENYL-3-METHYL-6-METHOXY-14-BENZ cpd21870 MNXM5473 2-methoxy-6-all trans-hexaprenyl-2-methoxy-1,4-benzoquinol 2-methoxy-6-all trans-hexaprenyl-2-methoxy-1,4-benzoquinol C37H56O3 548 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(O)cc(c1O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C ZAGWHOPYPMUKOK-FRICUITQSA-N 2164818 61472 InChI=1S/C37H56O3/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38)27-36(40-8)37(34)39/h14,16,18,20,22,24,26-27,38-39H,9-13,15,17,19,21,23,25H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+ 2-HEXAPRENYL-6-METHOXY-14-BENZOQUINOL cpd21871 MNXM6717 2-hydroxy-4-carboxypyrimidine 2-hydroxy-4-carboxypyrimidine C5H3N2O3 140 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1cc[nH]c(=O)n1 OEPPJKDEBZBNNG-UHFFFAOYSA-M InChI=1S/C5H4N2O3/c8-4(9)3-1-2-6-5(10)7-3/h1-2H,(H,8,9)(H,6,7,10)/p-1 2-HYDROXY-4-CARBOXYPYRIMIDINE cpd21872 MNXM722931 2-hydroxy-6-(2-carboxyphenyl)-6-oxo-2,4-hexadienoate 2-hydroxy-6-(2-carboxyphenyl)-6-oxo-2,4-hexadienoate C13H8O6 262 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(C(=O)[O-])/C=C\C=C(\c1ccccc1C(=O)[O-])/O LROHOEZLJWAKQY-ACIWFXKJSA-L InChI=1S/C13H10O6/c14-10(6-3-7-11(15)13(18)19)8-4-1-2-5-9(8)12(16)17/h1-7,15H,(H,16,17)(H,18,19)/p-2/b6-3+,11-7+ 2-HYDROXY-6-2-CARBOXYPHENYL-6-OXO-24- cpd21873 MNXM1210 2-HYDROXYGLUTARIC_ACID 2-HYDROXYGLUTARIC_ACID C5H6O5 148 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[CH](C(=O)[O-])O HWXBTNAVRSUOJR-UHFFFAOYSA-L HMDB59655 11596;132941;17084;1160;36149 InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2 C02630 2hog 2-HYDROXYGLUTARIC_ACID cpd21874 MNXM14270 2-hydroxysuccinamate 2-hydroxysuccinamate C4H6NO4 133 ModelSEED -1 1 0 null 0 10000000 10000000 null null null NC(=O)C[CH](C(=O)[O-])O RTTYFXMXRFYCHM-UHFFFAOYSA-M InChI=1S/C4H7NO4/c5-3(7)1-2(6)4(8)9/h2,6H,1H2,(H2,5,7)(H,8,9)/p-1 2-HYDROXYSUCCINAMATE cpd21875 MNXM114196 2-Hydroxy-2-methylbutyronitriles 2-Hydroxy-2-methylbutyronitriles C5H9NO 99 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(C#N)(CC)O VMEHOTODTPXCKT-UHFFFAOYSA-N 60954 InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3 2-Hydroxy-2-methylbutyronitriles cpd21876 MNXM480286 2-Hydroxy-carboxylates 2-Hydroxy-carboxylates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](O)* cpd21877 MNXM480312 2-Hydroxyisoflavones 2-Hydroxyisoflavones C15H10O3 238 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *c1c(*)c(*)c(c(c1*)O)c1c(*)oc2c(c1=O)c(*)c(c(c2*)*)* cpd21878 MNXM14276 2-LYSOPHOSPHATIDYLETHANOLAMINES 2-LYSOPHOSPHATIDYLETHANOLAMINES null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(OCC[NH3+])OC[C@@H](COC(=O)*)O 2-LYSOPHOSPHATIDYLETHANOLAMINES cpd21879 MNXM480333 2-Lysophosphatidylcholines 2-Lysophosphatidylcholines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)* cpd21880 MNXM4970 2-methoxy-estradiol-17b 2-methoxy-estradiol-17b C19H26O3 302 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc2c(cc1O)CC[CH]1[CH]2CC[C@]2([CH]1CC[C@@H]2O)C CQOQDQWUFQDJMK-SSTWWWIQSA-N HMDB00405 28955;1187;19675;42274 InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1 C05302 C05302 2-METHOXY-ESTRADIOL-17B cpd21881 MNXM35237 2-methoxyethanol 2-methoxyethanol C3H8O2 76 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COCCO XNWFRZJHXBZDAG-UHFFFAOYSA-N 46790;19677;44217 InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3 2-METHOXYETHANOL cpd21882 MNXM35238 2-methoxyethanamine 2-methoxyethanamine C3H10NO 75 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COCC[NH3+] ASUDFOJKTJLAIK-UHFFFAOYSA-O InChI=1S/C3H9NO/c1-5-3-2-4/h2-4H2,1H3/p+1 2-METHOXYETHYLAMINE cpd21883 MNXM480607 (S)-(+)-2-Amino-3-hydroxy-2-methylpropionic acid (S)-(+)-2-Amino-3-hydroxy-2-methylpropionic acid C4H9NO3 119 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@]([NH3+])(CO)C CDUUKBXTEOFITR-BYPYZUCNSA-N 74819 InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8)/t4-/m0/s1 2-METHYL-L-SERINE cpd21884 MNXM480643 2-methylthio-N-6-isopentyl adenosine-37 tRNA 2-methylthio-N-6-isopentyl adenosine-37 tRNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSc1nc(NCC=C(C)C)c2c(n1)n(*)cn2 cpd21885 MNXM723346 2-Methoxy-6-Polyprenyl-14-Benzoquinols 2-Methoxy-6-Polyprenyl-14-Benzoquinols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C/C(=C/Cc1cc(O)cc(c1O)OC)/C cpd21886 MNXM6732 2-Methoxy-6-polyprenyl-phenols 2-Methoxy-6-polyprenyl-phenols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C/C(=C/Cc1cccc(c1O)OC)/C 62731 2-Methoxy-6-polyprenyl-phenols cpd21887 MNXM165994 2-NUCLEOTIDYLGENTAMICIN 2-NUCLEOTIDYLGENTAMICIN null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)*)*)[O-])O[C@H]2OC[C@H]([C@@H]([C@H]2O)*)*)[NH3+])[C@@H]([C@H]([C@@H]1*)*)* 2-NUCLEOTIDYLGENTAMICIN cpd21888 MNXM480749 2-O-MeCyt32-or-2-O-MeGuan-34-tRNAs 2-O-MeCyt32-or-2-O-MeGuan-34-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21889 MNXM14308 2-O-MeCytidine4-tRNAGLY-GCC 2-O-MeCytidine4-tRNAGLY-GCC null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1[C@H](OP(=O)(O*)[O-])[C@H](O[C@H]1n1ccc(nc1=O)N)COP(=O)(O*)[O-] 2-O-MeCytidine4-tRNAGLY-GCC cpd21890 MNXM14309 2-O-Methyl-RNAs 2-O-Methyl-RNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 2-O-Methyl-RNAs cpd21891 MNXM14311 2-O-Methylcytidine-32-tRNAs 2-O-Methylcytidine-32-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1[C@H](OP(=O)(O*)[O-])[C@H](O[C@H]1n1ccc(nc1=O)N)COP(=O)(O*)[O-] 2-O-Methylcytidine-32-tRNAs cpd21892 MNXM14312 2-O-Methylcytidine-34-tRNAs 2-O-Methylcytidine-34-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1[C@H](OP(=O)(O*)[O-])[C@H](O[C@H]1n1ccc(nc1=O)N)COP(=O)(O*)[O-] 2-O-Methylcytidine-34-tRNAs cpd21893 MNXM14315 2-O-Methylguanosine18 2-O-Methylguanosine18 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1[C@H](OP(=O)(O*)[O-])[C@H](O[C@H]1n1cnc2c1nc(N)[nH]c2=O)COP(=O)(O*)[O-] 2-O-Methylguanosine18 cpd21894 MNXM14317 2-O-Methyluridine32-tRNA 2-O-Methyluridine32-tRNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1[C@H](OP(=O)(O*)[O-])[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O*)[O-] 2-O-Methyluridine32-tRNA cpd21895 MNXM14318 2-O-Methyluridine44-tRNASer 2-O-Methyluridine44-tRNASer null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1[C@H](OP(=O)(O*)[O-])[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O*)[O-] 2-O-Methyluridine44-tRNASer cpd21896 MNXM14306 2-O-acetyl-Rhamnogalacturns 2-O-acetyl-Rhamnogalacturns null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@H]1OC(=O)C)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@H]1OC(=O)C)O)O*)O)O)O)O 2-O-acetyl-Rhamnogalacturns cpd21897 MNXM14313 2-O-methylcytidine-56-tRNAs 2-O-methylcytidine-56-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1[C@H](OP(=O)(O*)[O-])[C@H](O[C@H]1n1ccc(nc1=O)N)COP(=O)(O*)[O-] 2-O-methylcytidine-56-tRNAs cpd21898 MNXM14316 2-O-methyluridine2479-in-23S-rRNA 2-O-methyluridine2479-in-23S-rRNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1[C@H](OP(=O)(O*)[O-])[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O*)[O-] 2-O-methyluridine2479-in-23S-rRNA cpd21899 MNXM722933 2-indolinone-3-acetate 2-indolinone-3-acetate C10H8NO3 191 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[CH]1C(=O)Nc2c1cccc2 ILGMGHZPXRDCCS-UHFFFAOYSA-M HMDB35514 133221;136436;136581 InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13)/p-1 2-OXINDOLE-3-ACETIC-ACID cpd21900 MNXM6756 2-oxindole-3-acetyl-asp 2-oxindole-3-acetyl-asp C14H12N2O6 306 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(C[CH]1C(=O)Nc2c1cccc2)N[C@H](C(=O)[O-])CC(=O)[O-] SDOOMIWSQMGJCL-HTLJXXAVSA-L InChI=1S/C14H14N2O6/c17-11(15-10(14(21)22)6-12(18)19)5-8-7-3-1-2-4-9(7)16-13(8)20/h1-4,8,10H,5-6H2,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/p-2/t8?,10-/m0/s1 2-OXINDOLE-3-ACETYL-ASP cpd21901 MNXM148709 2-OXINDOLE-3-ACETYL-HEXOSE 2-OXINDOLE-3-ACETYL-HEXOSE C16H19NO8 353 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]1O[C@@H](OC(=O)C[CH]2C(=O)Nc3c2cccc3)[CH]([CH]([CH]1O)O)O MLVJTFNIARPUAO-UHFFFAOYSA-N InChI=1S/C16H19NO8/c18-6-10-12(20)13(21)14(22)16(24-10)25-11(19)5-8-7-3-1-2-4-9(7)17-15(8)23/h1-4,8,10,12-14,16,18,20-22H,5-6H2,(H,17,23) 2-OXINDOLE-3-ACETYL-HEXOSE cpd21902 MNXM14335 2-oxobut-3-enanoate 2-oxobut-3-enanoate C4H3O3 100 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(=O)C=C DGUBLKUCHAAUFT-UHFFFAOYSA-M 74021 InChI=1S/C4H4O3/c1-2-3(5)4(6)7/h2H,1H2,(H,6,7)/p-1 2-OXOBUT-3-ENANOATE cpd21903 MNXM14323 2-Or-3-Hydroxy-Fatty-Acids 2-Or-3-Hydroxy-Fatty-Acids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 2-Or-3-Hydroxy-Fatty-Acids cpd21904 MNXM481104 2-Oxo-carboxylates 2-Oxo-carboxylates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)C(=O)[O-] cpd21905 MNXM150634 2-phenyl-2-(1-piperdinyl)propane 2-phenyl-2-(1-piperdinyl)propane C14H22N 203 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC(c1ccccc1)([NH+]1CCCCC1)C HORGQLWAZQOQNU-UHFFFAOYSA-O InChI=1S/C14H21N/c1-14(2,13-9-5-3-6-10-13)15-11-7-4-8-12-15/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3/p+1 2-PHENYL-2-1-PIPERDINYLPROPANE cpd21906 MNXM6757 2-phospho-L-ascorbate 2-phospho-L-ascorbate C6H6O9P 256 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC[C@@H]([C@H]1OC(=O)[C-](C1=O)OP(=O)([O-])[O-])O MIJPAVRNWPDMOR-ZAFYKAAXSA-L InChI=1S/C6H9O9P/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4,7-9H,1H2,(H2,11,12,13)/p-2/t2-,4+/m0/s1 2-PHOSPHOASCORBATE cpd21907 MNXM35429 2-phosphono-3-sulfoproprionate 2-phosphono-3-sulfoproprionate C2H2O8PS 220 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](S(=O)(=O)[O-])P(=O)(O)[O-] InChI=1S/C2H5O8PS/c3-1(4)2(11(5,6)7)12(8,9)10/h2H,(H,3,4)(H2,5,6,7)(H,8,9,10)/CRV:12.6 2-PHOSPHONO-3-SULFOPROPRIONATE cpd21908 MNXM9897 2-pyrazoline 2-pyrazoline C3H6N2 70 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N1CCC=N1 MCGBIXXDQFWVDW-UHFFFAOYSA-N InChI=1S/C3H6N2/c1-2-4-5-3-1/h2,5H,1,3H2 2-PYRAZOLINE cpd21909 MNXM2034 2-Phenyloxirane 2-Phenyloxirane C8H8O 120 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O1C[CH]1c1ccccc1 AWMVMTVKBNGEAK-UHFFFAOYSA-N HMDB62765 17907;15124;26798;9298 InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2 C02083 2-Phenyloxirane cpd21910 MNXM8950 2-Prime-Ribonucleoside-Monophosphates 2-Prime-Ribonucleoside-Monophosphates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)([O-])[O-])* 37650;78552 2-Prime-Ribonucleoside-Monophosphates cpd21911 MNXM35455 2-thiouridine 2-thiouridine C9H12N2O5S 260 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=S)O GJTBSTBJLVYKAU-XVFCMESISA-N 60731 InChI=1S/C9H12N2O5S/c12-3-4-6(14)7(15)8(16-4)11-2-1-5(13)10-9(11)17/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,17)/t4-,6-,7-,8-/m1/s1 2-THIOURIDINE cpd21912 MNXM14358 2-ureido-propionate 2-ureido-propionate C4H7N2O3 132 ModelSEED -1 1 0 null 0 10000000 10000000 null null null NC(=O)N[CH](C(=O)[O-])C LUSWEUMSEVLFEQ-UHFFFAOYSA-M InChI=1S/C4H8N2O3/c1-2(3(7)8)6-4(5)9/h2H,1H3,(H,7,8)(H3,5,6,9)/p-1 2-UREIDO-PROPIONATE cpd21913 MNXM478731 2-carboxyl-cerotoyl-pks13 2-carboxyl-cerotoyl-pks13 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21914 MNXM480297 2-hydroxyacyl-glutathiones 2-hydroxyacyl-glutathiones null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(N[C@H](C(=O)NCC(=O)[O-])CSC(=O)[CH](O)*)CC[C@@H](C(=O)[O-])[NH3+] cpd21915 MNXM97651 2-methylpropanaloxime 2-methylpropanaloxime null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 2-methylpropanaloxime cpd21916 MNXM480750 2-o-methyladenosine-rRNAs 2-o-methyladenosine-rRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1[C@H](OP(=O)(O*)[O-])[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O*)[O-] cpd21917 MNXM163660 2-phospho-ligated-tRNA 2-phospho-ligated-tRNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 2-phospho-ligated-tRNA cpd21918 MNXM14354 2-trans-4-cis-dienoyl-CoAs 2-trans-4-cis-dienoyl-CoAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null */C=C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O 2-trans-4-cis-dienoyl-CoAs cpd21919 MNXM481828 21-Hydroxysteroids 21-Hydroxysteroids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC(=O)[CH]1CC[CH]2C1(C)CC[CH]1[CH]2CC[CH]2C1(C)CC[CH](C2)* cpd21920 MNXM14368 21S-rRNA-2-O-methyluridine2791 21S-rRNA-2-O-methyluridine2791 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1[C@H](OP(=O)(O*)[O-])[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O*)[O-] 21S-rRNA-2-O-methyluridine2791 cpd21921 MNXM9903 21S-rRNA-Pseudouridine-2819 21S-rRNA-Pseudouridine-2819 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O)[O-] 21S-rRNA-Pseudouridine-2819 cpd21922 MNXM14369 21S-rRNA-uridine-2791 21S-rRNA-uridine-2791 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)[O-] 21S-rRNA-uridine-2791 cpd21923 MNXM9904 21S-rRNA-uridine-2819 21S-rRNA-uridine-2819 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)[O-] 21S-rRNA-uridine-2819 cpd21924 MNXM481831 23-Cyclic-Nucleotides 23-Cyclic-Nucleotides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21925 MNXM91374 23-Diaminopropanoate 23-Diaminopropanoate C3H8N2O2 104 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](C[NH3+])N PECYZEOJVXMISF-REOHCLBHSA-N HMDB02006 13043;16303;21190;42159;6153;18383;11419;19309;876;42164;49983;57721;58468;84374 InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1 C03401;C06393 23dappa 23-Diaminopropanoate;L-23-DIAMINOPROPANOATE cpd21926 MNXM34425 23-Didehydropyranoses 23-Didehydropyranoses null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]1O[CH](O)C(=O)[CH]([CH]1O)O 55432 23-Didehydropyranoses cpd21927 MNXM73203 2,3-pentane-dione 2,3-pentane-dione C5H8O2 100 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC(=O)C(=O)C TZMFJUDUGYTVRY-UHFFFAOYSA-N HMDB31598 52774 InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3 23-PENTANEDIONE cpd21928 MNXM14372 23-cyclic-nucloetide-PO4 23-cyclic-nucloetide-PO4 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@H]2[C@@H]1OP(=O)(O2)[O-])* 23-cyclic-nucloetide-PO4 cpd21929 MNXM14405 23S-RRNA-N2-METHYLGUANINE2445 23S-RRNA-N2-METHYLGUANINE2445 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNc1[nH]c(=O)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(O*)[O-])COP(=O)(O*)[O-] 23S-RRNA-N2-METHYLGUANINE2445 cpd21930 MNXM14381 23S-rRNA-2-O-methyladenosine1067 23S-rRNA-2-O-methyladenosine1067 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(C)nc2N)[O-] 23S-rRNA-2-O-methyladenosine1067 cpd21931 MNXM14382 23S-rRNA-2-O-methylcytidine1920 23S-rRNA-2-O-methylcytidine1920 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1[C@H](OP(=O)(O*)[O-])[C@H](O[C@H]1n1ccc(nc1=O)N)COP(=O)(O*)[O-] 23S-rRNA-2-O-methylcytidine1920 cpd21932 MNXM14383 23S-rRNA-2-O-methylcytidine2498 23S-rRNA-2-O-methylcytidine2498 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1[C@H](OP(=O)(O*)[O-])[C@H](O[C@H]1n1ccc(nc1=O)N)COP(=O)(O*)[O-] 23S-rRNA-2-O-methylcytidine2498 cpd21933 MNXM14384 23S-rRNA-2-O-methylguanosine2251 23S-rRNA-2-O-methylguanosine2251 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1[C@H](OP(=O)(O*)[O-])[C@H](O[C@H]1n1cnc2c1nc(N)[nH]c2=O)COP(=O)(O*)[O-] 23S-rRNA-2-O-methylguanosine2251 cpd21934 MNXM14385 23S-rRNA-2-O-methyluridine2552 23S-rRNA-2-O-methyluridine2552 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1[C@H](OP(=O)(O*)[O-])[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O*)[O-] 23S-rRNA-2-O-methyluridine2552 cpd21935 MNXM14380 23S-rRNA-2-methyladenine2503 23S-rRNA-2-methyladenine2503 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(C)nc2N)[O-] 23S-rRNA-2-methyladenine2503 cpd21936 MNXM14386 23S-rRNA-5-methylcytosine1962 23S-rRNA-5-methylcytosine1962 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cc(C)c(nc1=O)N)[O-] 23S-rRNA-5-methylcytosine1962 cpd21937 MNXM14387 23S-rRNA-5-methyluracil1939 23S-rRNA-5-methyluracil1939 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cc(C)c(=O)[nH]c1=O)[O-] 23S-rRNA-5-methyluracil1939 cpd21938 MNXM14388 23S-rRNA-5-methyluracil747 23S-rRNA-5-methyluracil747 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cc(C)c(=O)[nH]c1=O)[O-] 23S-rRNA-5-methyluracil747 cpd21939 MNXM14389 23S-rRNA-8-methyladenine2503 23S-rRNA-8-methyladenine2503 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1c(C)nc2c1ncnc2N)[O-] 23S-rRNA-8-methyladenine2503 cpd21940 MNXM14402 23S-rRNA-N1-methylguanine745 23S-rRNA-N1-methylguanine745 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)n(c2=O)C)[O-] 23S-rRNA-N1-methylguanine745 cpd21941 MNXM14403 23S-rRNA-N1-methylguanine748 23S-rRNA-N1-methylguanine748 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)n(c2=O)C)[O-] 23S-rRNA-N1-methylguanine748 cpd21942 MNXM14404 23S-rRNA-N2-methylguanine1835 23S-rRNA-N2-methylguanine1835 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNc1[nH]c(=O)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(O*)[O-])COP(=O)(O*)[O-] 23S-rRNA-N2-methylguanine1835 cpd21943 MNXM14406 23S-rRNA-N3-methylpseudouridine1915 23S-rRNA-N3-methylpseudouridine1915 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)c1c[nH]c(=O)n(c1=O)C)[O-] 23S-rRNA-N3-methylpseudouridine1915 cpd21944 MNXM14407 23S-rRNA-N6-dimethyladenine2085 23S-rRNA-N6-dimethyladenine2085 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N(C)C)[O-] 23S-rRNA-N6-dimethyladenine2085 cpd21945 MNXM481834 23S-rRNA-N6-methyladenine1618 23S-rRNA-N6-methyladenine1618 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(O*)[O-])COP(=O)(O*)[O-] cpd21946 MNXM14409 23S-rRNA-N7-methylguanine-2069 23S-rRNA-N7-methylguanine-2069 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1c[n+](c2c1nc(N)[nH]c2=O)C)[O-] 23S-rRNA-N7-methylguanine-2069 cpd21947 MNXM14390 23S-rRNA-adenine-1618 23S-rRNA-adenine-1618 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N)[O-] 23S-rRNA-adenine-1618 cpd21948 MNXM14391 23S-rRNA-adenine-2085 23S-rRNA-adenine-2085 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N)[O-] 23S-rRNA-adenine-2085 cpd21949 MNXM9906 23S-rRNA-adenine-2503 23S-rRNA-adenine-2503 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N)[O-] 23S-rRNA-adenine-2503 cpd21950 MNXM14392 23S-rRNA-adenosine-1067 23S-rRNA-adenosine-1067 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N)[O-] 23S-rRNA-adenosine-1067 cpd21951 MNXM14393 23S-rRNA-cytidine-1920 23S-rRNA-cytidine-1920 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(nc1=O)N)[O-] 23S-rRNA-cytidine-1920 cpd21952 MNXM14394 23S-rRNA-cytidine-2498 23S-rRNA-cytidine-2498 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(nc1=O)N)[O-] 23S-rRNA-cytidine-2498 cpd21953 MNXM14395 23S-rRNA-cytosine-1962 23S-rRNA-cytosine-1962 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(nc1=O)N)[O-] 23S-rRNA-cytosine-1962 cpd21954 MNXM14396 23S-rRNA-guanine-1835 23S-rRNA-guanine-1835 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)[O-] 23S-rRNA-guanine-1835 cpd21955 MNXM14397 23S-rRNA-guanine-2069 23S-rRNA-guanine-2069 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)[O-] 23S-rRNA-guanine-2069 cpd21956 MNXM14398 23S-rRNA-guanine-2445 23S-rRNA-guanine-2445 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)[O-] 23S-rRNA-guanine-2445 cpd21957 MNXM14399 23S-rRNA-guanine-2551 23S-rRNA-guanine-2551 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)[O-] 23S-rRNA-guanine-2551 cpd21958 MNXM14400 23S-rRNA-guanine-745 23S-rRNA-guanine-745 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)[O-] 23S-rRNA-guanine-745 cpd21959 MNXM14401 23S-rRNA-guanine-748 23S-rRNA-guanine-748 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)[O-] 23S-rRNA-guanine-748 cpd21960 MNXM14410 23S-rRNA-pseudouridine1911-1915-1917 23S-rRNA-pseudouridine1911-1915-1917 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O)[O-] 23S-rRNA-pseudouridine1911-1915-1917 cpd21961 MNXM14411 23S-rRNA-pseudouridine1915 23S-rRNA-pseudouridine1915 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O)[O-] 23S-rRNA-pseudouridine1915 cpd21962 MNXM9907 23S-rRNA-pseudouridine2457 23S-rRNA-pseudouridine2457 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O)[O-] 23S-rRNA-pseudouridine2457 cpd21963 MNXM9908 23S-rRNA-pseudouridine2604 23S-rRNA-pseudouridine2604 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O)[O-] 23S-rRNA-pseudouridine2604 cpd21964 MNXM9909 23S-rRNA-pseudouridine2605 23S-rRNA-pseudouridine2605 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O)[O-] 23S-rRNA-pseudouridine2605 cpd21965 MNXM9910 23S-rRNA-pseudouridine746 23S-rRNA-pseudouridine746 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O)[O-] 23S-rRNA-pseudouridine746 cpd21966 MNXM14412 23S-rRNA-pseudouridine955-2504-2580 23S-rRNA-pseudouridine955-2504-2580 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O)[O-] 23S-rRNA-pseudouridine955-2504-2580 cpd21967 MNXM14413 23S-rRNA-uracil-1939 23S-rRNA-uracil-1939 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)[O-] 23S-rRNA-uracil-1939 cpd21968 MNXM14414 23S-rRNA-uracil-747 23S-rRNA-uracil-747 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)[O-] 23S-rRNA-uracil-747 cpd21969 MNXM14415 23S-rRNA-uridine-2552 23S-rRNA-uridine-2552 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)[O-] 23S-rRNA-uridine-2552 cpd21970 MNXM14416 23S-rRNA-uridine1911-1915-1917 23S-rRNA-uridine1911-1915-1917 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)[O-] 23S-rRNA-uridine1911-1915-1917 cpd21971 MNXM9911 23S-rRNA-uridine2457 23S-rRNA-uridine2457 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)[O-] 23S-rRNA-uridine2457 cpd21972 MNXM9912 23S-rRNA-uridine2604 23S-rRNA-uridine2604 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)[O-] 23S-rRNA-uridine2604 cpd21973 MNXM9913 23S-rRNA-uridine2605 23S-rRNA-uridine2605 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)[O-] 23S-rRNA-uridine2605 cpd21974 MNXM9914 23S-rRNA-uridine746 23S-rRNA-uridine746 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)[O-] 23S-rRNA-uridine746 cpd21975 MNXM14417 23S-rRNA-uridine955-2504-2580 23S-rRNA-uridine955-2504-2580 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)[O-] 23S-rRNA-uridine955-2504-2580 cpd21976 MNXM14418 23S-rRNAs 23S-rRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 23S-rRNAs cpd21977 MNXM14425 24-Epibrassinolide-Sulfates 24-Epibrassinolide-Sulfates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]([C@H]([CH]1CC[C@@H]2[C@]1(C)CC[CH]1[CH]2COC(=O)[C@@H]2[C@]1(C)C[C@@H](O*)[C@H](C2)O*)C)[C@@H]([C@@H](C(C)C)C)O* 24-Epibrassinolide-Sulfates cpd21978 MNXM14427 24-Epicathasterone-Sulfates 24-Epicathasterone-Sulfates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]([C@H]([CH]1CC[CH]2[C@]1(C)CC[CH]1[CH]2CC(=O)[C@@H]2[C@]1(C)CC[C@@H](C2)O*)C)C[C@@H](C(C)C)C 24-Epicathasterone-Sulfates cpd21979 MNXM32241 2,4,6-trinitrobenzene 2,4,6-trinitrobenzene C6H3N3O6 213 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O UATJOMSPNYCXIX-UHFFFAOYSA-N 48113 InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H 246-TRINITROBENZENE cpd21980 MNXM2915 2,5-DCHQ 2,5-DCHQ C6H4Cl2O2 178 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc(Cl)c(cc1Cl)O AYNPIRVEWMUJDE-UHFFFAOYSA-N 27545;19376;932 InChI=1S/C6H4Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,9-10H C06600 25-DICHLOROHYDROQUINONE cpd21981 MNXM4166 (25S)-5beta-spirostan-3beta-ol 3-O-beta-D- glucoside (25S)-5beta-spirostan-3beta-ol 3-O-beta-D- glucoside C33H54O8 578 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@@H](CO3)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O ZNEIIZNXGCIAAL-TXUJEBAWSA-N HMDB30046 15579;10855;179;18538 InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33+/m0/s1 C08886 25S-5-BETA-SPIROSTAN-3-BETA-OL-3-O-BET cpd21982 MNXM30542 (2,6-difluoro-4-hydroxyphenyl)pyruvate (2,6-difluoro-4-hydroxyphenyl)pyruvate C9H5F2O4 216 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(C(=O)[O-])Cc1c(F)cc(cc1F)O STRRCIVAFFJFDV-UHFFFAOYSA-M InChI=1S/C9H6F2O4/c10-6-1-4(12)2-7(11)5(6)3-8(13)9(14)15/h1-2,12H,3H2,(H,14,15)/p-1 26-DIFLUORO-4-HYDROXYPHENYLPYRUVATE cpd21983 MNXM481858 27S-pre-rRNA-2-O-methylguanosine2922 27S-pre-rRNA-2-O-methylguanosine2922 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21984 MNXM481859 27S-pre-rRNA-guanosine-2992 27S-pre-rRNA-guanosine-2992 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd21985 MNXM14437 28-Homobrassinosteroid-Sulfates 28-Homobrassinosteroid-Sulfates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2COC(=O)[C@@H]2[C@]1(C)C[C@@H](O*)[C@H](C2)O*)C)[C@@H]([C@H](C(C)C)CC)O* 28-Homobrassinosteroid-Sulfates cpd21986 MNXM14438 28-Homocastasterone-Sulfates 28-Homocastasterone-Sulfates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]([C@H]([CH]1CC[CH]2[C@]1(C)CC[CH]1[CH]2CC(=O)[C@@H]2[C@]1(C)C[C@@H](O*)[C@H](C2)O*)C)[C@@H]([C@H](C(C)C)CC)O* 28-Homocastasterone-Sulfates cpd21987 MNXM9924 28S-rRNA-Fragments 28S-rRNA-Fragments null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 28S-rRNA-Fragments cpd21988 MNXM14440 28S-rRNAs 28S-rRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 28S-rRNAs cpd21989 MNXM8081 2R-HYDROPEROXY-FATTY-ACIDS 2R-HYDROPEROXY-FATTY-ACIDS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](OO)CC* 2R-HYDROPEROXY-FATTY-ACIDS cpd21990 MNXM14445 2R-HYDROXY-FATTY-ACIDS 2R-HYDROXY-FATTY-ACIDS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](CC*)O 2R-HYDROXY-FATTY-ACIDS cpd21991 MNXM481880 2R-hydroxy-carboxylates 2R-hydroxy-carboxylates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](O)* cpd21992 MNXM9979 3-3-HAAs 3-3-HAAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[C@@H](OC(=O)C[C@@H](C*)O)CC(=O)[O-] 3-3-HAAs cpd21993 MNXM8099 3-5-Dihydroxy-Flavanones 3-5-Dihydroxy-Flavanones C15H12O4 256 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[CH]1C(=O)c2c(O[CH]1c1c(*)c(O)c(c(c1*)O)*)c(*)c(c(c2*)*)* 3-5-Dihydroxy-Flavanones cpd21994 MNXM6083 3-ACYLOXYACYL-GROUP-OF-BACTERIAL-TOXIN 3-ACYLOXYACYL-GROUP-OF-BACTERIAL-TOXIN C60H112NO14P 1103 ModelSEED -2 1 0 null 0 10000000 10000000 null null null *CCC[C@H](CC(=O)*)OC(=O)CCC* C11547 3-ACYLOXYACYL-GROUP-OF-BACTERIAL-TOXIN cpd21995 MNXM2192 3-alpha-hydroxy-5-beta-androstane-17-one 3-alpha-hydroxy-5-beta-androstane-17-one C19H30O2 290 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C QGXBDMJGAMFCBF-BNSUEQOYSA-N HMDB00490 28195;11904;1710;20236;40622 InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1 C04373 ahandrostan 3-ALPHA-HYDROXY-5-BETA-ANDROSTAN-17-ONE cpd21996 MNXM36335 3-aminopropyl-methyl-phosphinate 3-aminopropyl-methyl-phosphinate C4H12NO2P 137 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]CCCP(=O)(C)[O-] NHVRIDDXGZPJTJ-UHFFFAOYSA-N InChI=1S/C4H12NO2P/c1-8(6,7)4-2-3-5/h2-5H2,1H3,(H,6,7) 3-AMINOPROPYL-METHYL-PHOSPHINATE cpd21997 MNXM483599 3-Acyl-pyruvates 3-Acyl-pyruvates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)CC(=O)C(=O)[O-] cpd21998 MNXM14515 3-Alpha-L-Fucosyl-NAc-Glycoprotein 3-Alpha-L-Fucosyl-NAc-Glycoprotein null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O*)[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)NC(=O)C 3-Alpha-L-Fucosyl-NAc-Glycoprotein cpd21999 MNXM14516 3-Alpha-Mannosyl-Heteroglycans 3-Alpha-Mannosyl-Heteroglycans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C04098 3-Alpha-Mannosyl-Heteroglycans cpd22000 MNXM483662 3-benzoyloxypropyl-glucosinolate 3-benzoyloxypropyl-glucosinolate C17H22NO11S2 481 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)[O-])/CCCOC(=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)16(23)28-17(11)30-12(18-29-31(24,25)26)7-4-8-27-15(22)10-5-2-1-3-6-10/h1-3,5-6,11,13-14,16-17,19-21,23H,4,7-9H2,(H,24,25,26)/b18-12+/CRV:31.6 cpd22001 MNXM36352 3-bromo-2-oxopropanoic acid 3-bromo-2-oxopropanoic acid C3H2BrO3 167 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(=O)CBr PRRZDZJYSJLDBS-UHFFFAOYSA-M 131461;131592;95046 InChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)/p-1 3-BROMOPYRUVATE cpd22002 MNXM14526 3-Beta-Hydroxysterol-Esters 3-Beta-Hydroxysterol-Esters null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)O[C@H]1CCC2([CH](C1)CC[CH]1[CH]2CCC2([CH]1CC[CH]2*)C)C C03587 3-Beta-Hydroxysterol-Esters cpd22003 MNXM36982 3-Beta-Hydroxysterols 3-Beta-Hydroxysterols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CCC2([CH](C1)CC[CH]1[CH]2CCC2([CH]1CC[CH]2*)C)C 35348;1725;20248;36836;71195 C02945 3-Beta-Hydroxysterols cpd22004 MNXM36226 3-CARBAMOYLOXYMETHYLCEPHEM 3-CARBAMOYLOXYMETHYLCEPHEM null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NC(=O)OCC1=C(C(=O)[O-])N2[CH](SC1)[C@](C2=O)(*)NC(=O)* 28084;1462;19970 C03674 3-CARBAMOYLOXYMETHYLCEPHEM cpd22005 MNXM6088 3-cyanopyridine 3-cyanopyridine C6H4N2 104 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#Cc1cccnc1 GZPHSAQLYPIAIN-UHFFFAOYSA-N 86556 InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H 3-CYANOPYRIDINE cpd22006 MNXM36390 3-deazaadenine 3-deazaadenine C6H7N4 134 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Nc1nccc2c1[nH]cn2 UHUHBFMZVCOEOV-UHFFFAOYSA-O InChI=1S/C6H6N4/c7-6-5-4(1-2-8-6)9-3-10-5/h1-3H,(H2,7,8)(H,9,10)/p+1 3-DEAZAADENINE cpd22007 MNXM483977 3-dehydro-alpha-D-glucose 3-dehydro-alpha-D-glucose C6H10O6 178 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](O)[C@@H](C(=O)[C@@H]1O)O APIQNBNBIICCON-KWDZRWNJSA-N InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3-,5-,6+/m1/s1 cpd22008 MNXM36395 3-Dehydropyranoses 3-Dehydropyranoses null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]1O[CH](O)[CH](C(=O)[CH]1O)O 55400 3-Dehydropyranoses cpd22009 MNXM483981 3-Dehydropyranosides 3-Dehydropyranosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[CH]1O[CH](CO)[CH](C(=O)[CH]1O)O cpd22010 MNXM483984 3-Deoxyoctulosonyl-Lipopolysaccharides 3-Deoxyoctulosonyl-Lipopolysaccharides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC(=O)C(=O)C[CH]([CH]([CH]([CH](CO)O)O)O)O cpd22011 MNXM483990 3-enolpyruvyl-shikimate-3-phosphate 3-enolpyruvyl-shikimate-3-phosphate C10H13O10P 326 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[CH]1[CH](CC(=C[CH]1OP(O)(O)O)C(=O)[O-])OC(=C)C(=O)[O-] QHXVVXFKMCBBML-UHFFFAOYSA-L InChI=1S/C10H15O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11,16-18,21H,1-2H2,(H,12,13)(H,14,15)/p-2 cpd22012 MNXM14555 3-H-3-M-GLUTARYL-COA-REDUCTASES 3-H-3-M-GLUTARYL-COA-REDUCTASES null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3-H-3-M-GLUTARYL-COA-REDUCTASES cpd22013 MNXM14556 3-H-3-M-GLUTARYL-COA-REDUCTASES-P 3-H-3-M-GLUTARYL-COA-REDUCTASES-P null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3-H-3-M-GLUTARYL-COA-REDUCTASES-P cpd22014 MNXM10008 3-hydroxy-2-indolone-3-acetyl-aspartic acid 3-hydroxy-2-indolone-3-acetyl-aspartic acid C14H12N2O7 322 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(CC1(O)C(=O)Nc2c1cccc2)N[C@H](C(=O)[O-])CC(=O)[O-] QMZGZQXNSUNJEY-UHFFFAOYSA-L InChI=1S/C14H14N2O7/c17-10(15-9(12(20)21)5-11(18)19)6-14(23)7-3-1-2-4-8(7)16-13(14)22/h1-4,9,23H,5-6H2,(H,15,17)(H,16,22)(H,18,19)(H,20,21)/p-2 3-HYDROXY-2-OXINDOLE-3-ACETYL-ASP cpd22015 MNXM97406 3-HYDROXY-DOCOSAPENTAENOYL-ACP 3-HYDROXY-DOCOSAPENTAENOYL-ACP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3-HYDROXY-DOCOSAPENTAENOYL-ACP cpd22016 MNXM6090 3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN 3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN C34H64NO12P 711 ModelSEED -2 1 0 null 0 10000000 10000000 null null null *CCC[C@H](CC(=O)*)O C11548 3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN cpd22017 MNXM36544 3-hydroxyphenylacetyl-CoA 3-hydroxyphenylacetyl-CoA C29H38N7O18P3S 901 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)Cc1cccc(c1)O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O WOPRCGRQVLJGCX-CECATXLMSA-J InChI=1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-7-6-19(38)31-8-9-58-20(39)11-16-4-3-5-17(37)10-16)13-51-57(48,49)54-56(46,47)50-12-18-23(53-55(43,44)45)22(40)28(52-18)36-15-35-21-25(30)33-14-34-26(21)36/h3-5,10,14-15,18,22-24,28,37,40-41H,6-9,11-13H2,1-2H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t18-,22-,23-,24+,28-/m1/s1 3hphaccoa 3-HYDROXYPHENYLACETYL-COA cpd22018 MNXM8117 3-hydroxypropyl-glucosinolate 3-hydroxypropyl-glucosinolate C10H18NO10S2 377 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OCCC/C(=N\OS(=O)(=O)[O-])/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-5(4-13)7(14)8(15)9(16)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+/CRV:23.6 3-HYDROXYPROPYL-GLUCOSINOLATE cpd22019 MNXM4314 3-Hydroxy-Flavanones 3-Hydroxy-Flavanones C15H12O3 240 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *c1c(*)c(c(c(c1*)O)*)[CH]1Oc2c(*)c(*)c(c(c2C(=O)[CH]1*)*)* JVSPTYZZNUXJHN-UHFFFAOYSA-N 48022;48024 InChI=1S/C15H12O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-8,15-16H,9H2 C15204 3-Hydroxy-Flavanones cpd22020 MNXM14569 3-Hydroxy-Terminated-DNAs 3-Hydroxy-Terminated-DNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)*)[O-] 3-Hydroxy-Terminated-DNAs cpd22021 MNXM484257 3-Hydroxy-octanoyl-ACPs 3-Hydroxy-octanoyl-ACPs C19H36N2O9PRS 10000000 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null cpd22022 MNXM97395 3-Hydroxyglutaryl-ACP-methyl-ester 3-Hydroxyglutaryl-ACP-methyl-ester null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20373 hgmeACP 3-Hydroxyglutaryl-ACP-methyl-ester cpd22023 MNXM8734 3-indoleglyoxal 3-indoleglyoxal C10H7NO2 173 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CC(=O)c1c[nH]c2c1cccc2 KPDBTUMJILFRNQ-UHFFFAOYSA-N 133418 InChI=1S/C10H7NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-6,11H 3-INDOLEGLYOXAL cpd22024 MNXM5028 3-Isopropenyl-4H-hexano-lactones 3-Isopropenyl-4H-hexano-lactones C10H16O3 184 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C[CH](CCC(O1)(C)O)C(=C)C ZZVPZXLETLTSEB-UHFFFAOYSA-N 64274 InChI=1S/C10H16O3/c1-7(2)8-4-5-10(3,12)13-9(11)6-8/h8,12H,1,4-6H2,2-3H3 3-Isopropenyl-4H-hexano-lactones cpd22025 MNXM6091 3-Isopropenyl-6-oxoheptanoates 3-Isopropenyl-6-oxoheptanoates C10H15O3 184 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=O)CC[CH](C(=C)C)CC(=O)[O-] NJOIWWRMLFSDTM-UHFFFAOYSA-M 64234;64264 InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/p-1 3-Isopropenyl-6-oxoheptanoates cpd22026 MNXM484281 3-KETOACYL-COA 3-KETOACYL-COA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O cpd22027 MNXM10051 3-Ketoglutaryl-ACP-methyl-ester 3-Ketoglutaryl-ACP-methyl-ester null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20372 3-Ketoglutaryl-ACP-methyl-ester cpd22028 MNXM10052 3-Ketopimeloyl-ACP-methyl-esters 3-Ketopimeloyl-ACP-methyl-esters null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20376 3-Ketopimeloyl-ACP-methyl-esters cpd22029 MNXM14589 3-methylbenzoyl-CoA 3-methylbenzoyl-CoA C29H38N7O17P3S 885 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)c1cccc(c1)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O BNTJLEDGDXBMSM-UHFFFAOYSA-J InChI=1S/C29H42N7O17P3S/c1-16-5-4-6-17(11-16)28(41)57-10-9-31-19(37)7-8-32-26(40)23(39)29(2,3)13-50-56(47,48)53-55(45,46)49-12-18-22(52-54(42,43)44)21(38)27(51-18)36-15-35-20-24(30)33-14-34-25(20)36/h4-6,11,14-15,18,21-23,27,38-39H,7-10,12-13H2,1-3H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4 3-METHYLBENZOYL-COA cpd22030 MNXM9415 (3-methylbenzyl)succinate (3-methylbenzyl)succinate C12H12O4 222 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[CH](C(=O)[O-])Cc1cccc(c1)C OHQFGTDAUDLCBG-UHFFFAOYSA-L InChI=1S/C12H14O4/c1-8-3-2-4-9(5-8)6-10(12(15)16)7-11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)(H,15,16)/p-2 3-METHYLBENZYLSUCCINATE cpd22031 MNXM9416 (3-methylbenzyl)succinyl-CoA (3-methylbenzyl)succinyl-CoA C33H43N7O19P3S 971 ModelSEED -5 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)[CH](Cc1cccc(c1)C)CC(=O)[O-])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O OQNWWRUKIDSNIG-UHFFFAOYSA-I InChI=1S/C33H48N7O19P3S/c1-18-5-4-6-19(11-18)12-20(13-23(42)43)32(47)63-10-9-35-22(41)7-8-36-30(46)27(45)33(2,3)15-56-62(53,54)59-61(51,52)55-14-21-26(58-60(48,49)50)25(44)31(57-21)40-17-39-24-28(34)37-16-38-29(24)40/h4-6,11,16-17,20-21,25-27,31,44-45H,7-10,12-15H2,1-3H3,(H,35,41)(H,36,46)(H,42,43)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/p-5 3-METHYLBENZYLSUCCINYL-COA cpd22032 MNXM9417 (3-methylphenyl)itaconyl-CoA (3-methylphenyl)itaconyl-CoA C33H41N7O19P3S 969 ModelSEED -5 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)/C(=C/c1cccc(c1)C)/CC(=O)[O-])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O NUYXAUMLJJDWJX-UDWIEESQSA-I InChI=1S/C33H46N7O19P3S/c1-18-5-4-6-19(11-18)12-20(13-23(42)43)32(47)63-10-9-35-22(41)7-8-36-30(46)27(45)33(2,3)15-56-62(53,54)59-61(51,52)55-14-21-26(58-60(48,49)50)25(44)31(57-21)40-17-39-24-28(34)37-16-38-29(24)40/h4-6,11-12,16-17,21,25-27,31,44-45H,7-10,13-15H2,1-3H3,(H,35,41)(H,36,46)(H,42,43)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/p-5/b20-12+ 3-METHYLPHENYLITACONYL-COA cpd22033 MNXM146925 3-Methoxy-4-Hydroxy-5-Polyprenylbenzoate 3-Methoxy-4-Hydroxy-5-Polyprenylbenzoate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(cc(c1O)C/C=C(\C)/*)C(=O)[O-] 84442;84443 3-Methoxy-4-Hydroxy-5-Polyprenylbenzoate cpd22034 MNXM14583 3-Methyl-2-Oxobut-Dehydrogenases 3-Methyl-2-Oxobut-Dehydrogenases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3-Methyl-2-Oxobut-Dehydrogenases cpd22035 MNXM36674 3-nitrobenzaldehyde 3-nitrobenzaldehyde C7H5NO3 151 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=Cc1cccc(c1)N(=O)=O InChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H/CRV:8.5 3-NITROBENZALDEHYDE cpd22036 MNXM36676 3-nitrobenzyl alcohol 3-nitrobenzyl alcohol C7H7NO3 153 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCc1cccc(c1)N(=O)=O InChI=1S/C7H7NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9H,5H2/CRV:8.5 3-NITROBENZYL-ALCOHOL cpd22037 MNXM14504 3-(O-beta-glucosyl)-2-indolone-3-acetyl-aspartic acid 3-(O-beta-glucosyl)-2-indolone-3-acetyl-aspartic acid C20H22N2O12 484 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC2(CC(=O)N[C@H](C(=O)[O-])CC(=O)[O-])C(=O)Nc3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O ANAVISFXAGVRIA-UHFFFAOYSA-L HMDB39409 InChI=1S/C20H24N2O12/c23-7-11-14(27)15(28)16(29)18(33-11)34-20(8-3-1-2-4-9(8)22-19(20)32)6-12(24)21-10(17(30)31)5-13(25)26/h1-4,10-11,14-16,18,23,27-29H,5-7H2,(H,21,24)(H,22,32)(H,25,26)(H,30,31)/p-2 3-O-BETA-GLUCOSYL-2-OXINDOLE-3-ACETYL- cpd22038 MNXM14598 3-O-acetyl-Rhamnogalacturns 3-O-acetyl-Rhamnogalacturns null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@H]1O)OC(=O)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@H]1O)OC(=O)C)O*)O)O)O)O 3-O-acetyl-Rhamnogalacturns cpd22039 MNXM10094 3-oxo-choloyl-CoA 3-oxo-choloyl-CoA C45H68N7O20P3S 1155 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)NCCSC(=O)CC[CH]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CCC(=O)C2)C DABYNUYNLLSQQV-KAUGXPJNSA-J InChI=1S/C45H72N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-24,26-31,34,36-38,42,54-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-4/t23?,24-,26+,27-,28-,29+,30+,31-,34-,36+,37+,38-,42+,44-,45+/m0/s1 3-OXO-CHOLYL-COA cpd22040 MNXM8125 3-oxo-delta4-cholyl-CoA 3-oxo-delta4-cholyl-CoA C45H66N7O20P3S 1153 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)NCCSC(=O)CC[CH]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)CC2=CC(=O)CC[C@]12C)C KJGXHAKCKWIECY-FMNMLSRDSA-J 132977;134364 InChI=1S/C45H70N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h16,21-23,26-31,34,36-38,42,54-55,58-59H,6-15,17-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-4/t23-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1 C21469 3-OXO-DELTA4-CHOLYL-COA cpd22041 MNXM10104 3-oxo-delta4-deoxycholyl-CoA 3-oxo-delta4-deoxycholyl-CoA C45H66N7O19P3S 1137 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)CC[CH]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O YHNAADKYQGFQKO-IYOJCMCKSA-J InChI=1S/C45H70N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-32,36-38,42,54,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24?,27-,28+,29-,30-,31+,32-,36+,37+,38-,42+,44-,45+/m0/s1 3-OXO-DELTA4-DEOXYCHOLYL-COA cpd22042 MNXM10103 3-oxo-delta4,6-cholyl-CoA 3-oxo-delta4,6-cholyl-CoA C45H64N7O19P3S 1135 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)CC[CH]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2C=CC2=CC(=O)CC[C@]12C)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O XXRCPHNWDYEHBJ-IYOJCMCKSA-J InChI=1S/C45H68N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h7-8,18,22-24,27-32,36-38,42,54,57-58H,6,9-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24?,27-,28+,29-,30-,31+,32-,36+,37+,38-,42+,44-,45+/m0/s1 3-OXO-DELTA46-CHOLYL-COA cpd22043 MNXM10099 3-oxo-deoxycholyl-CoA 3-oxo-deoxycholyl-CoA C45H68N7O19P3S 1139 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)CC[CH]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC[CH]2[C@]1(C)CCC(=O)C2)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O DUXMITADCRRTKI-UXJLWSJHSA-J InChI=1S/C45H72N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-25,27-32,36-38,42,54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24?,25?,27-,28+,29-,30-,31+,32-,36+,37+,38-,42+,44-,45+/m0/s1 3-OXO-DEOXYCHOLYL-COA cpd22044 MNXM97425 3-OXO-EICOSAPENTAENOYL-ACP 3-OXO-EICOSAPENTAENOYL-ACP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3-OXO-EICOSAPENTAENOYL-ACP cpd22045 MNXM10085 3-Oxo-5-Alpha-Steroids 3-Oxo-5-Alpha-Steroids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CCC2([C@H](C1)CC[CH]1[CH]2CCC2([CH]1CC[CH]2*)C)C 13601;1622;20150 C02940 3-Oxo-5-Alpha-Steroids cpd22046 MNXM484492 3-Oxo-5-Beta-Steroids 3-Oxo-5-Beta-Steroids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CCC2([C@@H](C1)CC[CH]1[CH]2CCC2([CH]1CC[CH]2*)C)C cpd22047 MNXM484495 3-Oxo-Delta-1-Steroids 3-Oxo-Delta-1-Steroids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C=CC2([CH](C1)CC[CH]1[CH]2CCC2([CH]1CC[CH]2*)C)C cpd22048 MNXM484496 3-Oxo-Delta-4-Steroids 3-Oxo-Delta-4-Steroids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CCC2(C(=C1)CC[CH]1[CH]2CCC2([CH]1CC[CH]2*)C)C cpd22049 MNXM36771 3-Oxosteroids 3-Oxosteroids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CCC2([CH](C1)CC[CH]1[CH]2CCC2([CH]1CC[CH]2*)C)C 47788;13607;1653;20182;71186 C01876 3-Oxosteroids cpd22050 MNXM36785 3-phosphoglucarate 3-phosphoglucarate C6H7O11P 290 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O[CH]([CH]([CH]([CH](C(=O)[O-])O)OP(=O)([O-])[O-])O)C(=O)[O-] FJYQVOPLAANXAB-UHFFFAOYSA-J 73968 InChI=1S/C6H11O11P/c7-1(2(8)5(10)11)4(3(9)6(12)13)17-18(14,15)16/h1-4,7-9H,(H,10,11)(H,12,13)(H2,14,15,16)/p-4 3-PHOSPHOGLUCARATE cpd22051 MNXM484563 3-Sulfopyridine 3-Sulfopyridine C5H4NO3S 159 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)c1cccnc1 InChI=1S/C5H5NO3S/c7-10(8,9)5-2-1-3-6-4-5/h1-4H,(H,7,8,9)/CRV:10.6 cpd22052 MNXM14636 2-(3-pyridyl)acetic acid 2-(3-pyridyl)acetic acid C7H6NO2 137 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)Cc1cccnc1 WGNUNYPERJMVRM-UHFFFAOYSA-M HMDB01538 86390 InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)/p-1 3-PYRIDYLACETIC-ACID cpd22053 MNXM8129 3-Phosphomonucleotides 3-Phosphomonucleotides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)* 3-Phosphomonucleotides cpd22054 MNXM39835 3-Phosphopolynucleotides 3-Phosphopolynucleotides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 1359;13196 C03463 3-Phosphopolynucleotides cpd22055 MNXM14634 3-Polyrenyl-benzene-1-2-diols 3-Polyrenyl-benzene-1-2-diols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C/C(=C/Cc1cccc(c1O)O)/C 3-Polyrenyl-benzene-1-2-diols cpd22056 MNXM14635 3-Prime-Phosphate-Terminated-RNAs 3-Prime-Phosphate-Terminated-RNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3-Prime-Phosphate-Terminated-RNAs cpd22057 MNXM484541 3-Prime-Ribonucleoside-Monophosphates 3-Prime-Ribonucleoside-Monophosphates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)* cpd22058 MNXM3478 willardiine willardiine C7H9N3O4 199 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](Cn1ccc(=O)[nH]c1=O)[NH3+] FACUYWPMDKTVFU-BYPYZUCNSA-N 15851;11740;1441;19943;43215;57543 InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1 C03584 3-URACIL-1-YL-L-SERINE cpd22059 MNXM147917 3-carboxy-3-dimethylammonio-propyl-L-his 3-carboxy-3-dimethylammonio-propyl-L-his null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)Cc1c[nH]c(n1)CC[C@@H](C(=O)[O-])[NH+](C)C 3-carboxy-3-dimethylammonio-propyl-L-his cpd22060 MNXM14567 3-hydroxy-L-asparagine-HIF-Alpha 3-hydroxy-L-asparagine-HIF-Alpha null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3-hydroxy-L-asparagine-HIF-Alpha cpd22061 MNXM10017 3-hydroxy-cis-D7-tetraecenoyl-ACPs 3-hydroxy-cis-D7-tetraecenoyl-ACPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3-hydroxy-cis-D7-tetraecenoyl-ACPs cpd22062 MNXM10018 3-hydroxy-cis-D9-hexaecenoyl-ACPs 3-hydroxy-cis-D9-hexaecenoyl-ACPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3-hydroxy-cis-D9-hexaecenoyl-ACPs cpd22063 MNXM484249 3-hydroxy-dihomo gamma linolenoyl [acp] 3-hydroxy-dihomo gamma linolenoyl [acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd22064 MNXM484252 3-hydroxy-eicosatrienoyl [acp] 3-hydroxy-eicosatrienoyl [acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd22065 MNXM10038 3-hydroxypimeloyl-ACP-methyl-esters 3-hydroxypimeloyl-ACP-methyl-esters null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20377 hpmeACP 3-hydroxypimeloyl-ACP-methyl-esters cpd22066 MNXM10088 3-oxo-C78-alpha-mycolate-pks13 3-oxo-C78-alpha-mycolate-pks13 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3-oxo-C78-alpha-mycolate-pks13 cpd22067 MNXM10089 3-oxo-C85-cis-methoxy-mycolate-pks13 3-oxo-C85-cis-methoxy-mycolate-pks13 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3-oxo-C85-cis-methoxy-mycolate-pks13 cpd22068 MNXM10090 3-oxo-C86-cis-keto-mycolate-pks13 3-oxo-C86-cis-keto-mycolate-pks13 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3-oxo-C86-cis-keto-mycolate-pks13 cpd22069 MNXM10091 3-oxo-C86-trans-methoxy-mycolate-pks13 3-oxo-C86-trans-methoxy-mycolate-pks13 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3-oxo-C86-trans-methoxy-mycolate-pks13 cpd22070 MNXM10092 3-oxo-C87-trans-keto-mycolate-pks13 3-oxo-C87-trans-keto-mycolate-pks13 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3-oxo-C87-trans-keto-mycolate-pks13 cpd22071 MNXM36747 3-oxo-D5-steroids 3-oxo-D5-steroids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CCC2(C(=CC[CH]3[CH]2CCC2([CH]3CC[CH]2*)C)C1)C 47907;13605;1627;20158 C01034 3-oxo-D5-steroids cpd22072 MNXM10087 3-oxo-arachidoyl-ACPs 3-oxo-arachidoyl-ACPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3-oxo-arachidoyl-ACPs cpd22073 MNXM6836 3-oxo-behenoyl-ACPs 3-oxo-behenoyl-ACPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3-oxo-behenoyl-ACPs cpd22074 MNXM10093 3-oxo-cerotoyl-ACPs 3-oxo-cerotoyl-ACPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3-oxo-cerotoyl-ACPs cpd22075 MNXM10095 3-oxo-cis-D7-tetradecenoyl-ACPs 3-oxo-cis-D7-tetradecenoyl-ACPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3-oxo-cis-D7-tetradecenoyl-ACPs cpd22076 MNXM10096 3-oxo-cis-D9-hexadecenoyl-ACPs 3-oxo-cis-D9-hexadecenoyl-ACPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3-oxo-cis-D9-hexadecenoyl-ACPs cpd22077 MNXM10097 3-oxo-cis-vaccenoyl-ACPs 3-oxo-cis-vaccenoyl-ACPs C29H52N2O9PRS 10000000 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null 3-oxo-cis-vaccenoyl-ACPs cpd22078 MNXM484497 3-oxo-dihomo gamma linolenoyl-[acp] 3-oxo-dihomo gamma linolenoyl-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd22079 MNXM10100 3-oxo-lignoceroyl-ACPs 3-oxo-lignoceroyl-ACPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3-oxo-lignoceroyl-ACPs cpd22080 MNXM484498 3-oxo-eicosatrienoyl [acp] 3-oxo-eicosatrienoyl [acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd22081 MNXM10101 3-oxo-petroselinoyl-ACPs 3-oxo-petroselinoyl-ACPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3-oxo-petroselinoyl-ACPs cpd22082 MNXM3492 3-phosphooligonucleotides 3-phosphooligonucleotides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])*)*)[O-] 3-phosphooligonucleotides cpd22083 MNXM14641 3-terminal-unsaturated-sugars 3-terminal-unsaturated-sugars null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(O*)OCC1=CC[C@@H](O1)O 3-terminal-unsaturated-sugars cpd22084 MNXM6851 34-DHB-AsbD-Proteins 34-DHB-AsbD-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 34-DHB-AsbD-Proteins cpd22085 MNXM14479 3,4-dihydroxyphenylacetyl-CoA 3,4-dihydroxyphenylacetyl-CoA C29H38N7O19P3S 917 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)Cc1ccc(c(c1)O)O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O BWFUCVJSCADRJW-CECATXLMSA-J InChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-6-5-19(39)31-7-8-59-20(40)10-15-3-4-16(37)17(38)9-15)12-52-58(49,50)55-57(47,48)51-11-18-23(54-56(44,45)46)22(41)28(53-18)36-14-35-21-25(30)33-13-34-26(21)36/h3-4,9,13-14,18,22-24,28,37-38,41-42H,5-8,10-12H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-4/t18-,22-,23-,24+,28-/m1/s1 34dhphaccoa 34-DIHYDROXYPHENYLACETYL-COA cpd22086 MNXM36068 3,4-dimethylbenzyl alcohol 3,4-dimethylbenzyl alcohol C9H12O 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCc1ccc(c(c1)C)C OKGZCXPDJKKZAP-UHFFFAOYSA-N InChI=1S/C9H12O/c1-7-3-4-9(6-10)5-8(7)2/h3-5,10H,6H2,1-2H3 34-DIMETHYLBENZYL-ALCOHOL cpd22087 MNXM14539 34-Didehydropyranosides 34-Didehydropyranosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[CH]1O[CH](CO)[CH](C(=O)[CH]1O)O 75930 34-Didehydropyranosides cpd22088 MNXM36051 34-Dihydroxy-5-Polyprenylbenzoates 34-Dihydroxy-5-Polyprenylbenzoates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null */C(=C/Cc1cc(cc(c1O)O)C(=O)[O-])/C 64694;64921 34-Dihydroxy-5-Polyprenylbenzoates cpd22089 MNXM36118 3,5-dimethylbenzyl alcohol 3,5-dimethylbenzyl alcohol C9H12O 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCc1cc(C)cc(c1)C IQWWTJDRVBWBEL-UHFFFAOYSA-N InChI=1S/C9H12O/c1-7-3-8(2)5-9(4-7)6-10/h3-5,10H,6H2,1-2H3 35-DIMETHYLBENZYL-ALCOHOL cpd22090 MNXM14927 3,6-lactone of 3-hydroxyadinyl-CoA 3,6-lactone of 3-hydroxyadinyl-CoA C27H38N7O19P3S 893 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)C[CH]1CCC(=O)O1)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O NTLIHRNVJLBCQK-FOLKQPSDSA-J 49304 InChI=1S/C27H42N7O19P3S/c1-27(2,22(39)25(40)30-6-5-16(35)29-7-8-57-18(37)9-14-3-4-17(36)50-14)11-49-56(46,47)53-55(44,45)48-10-15-21(52-54(41,42)43)20(38)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,38-39H,3-11H2,1-2H3,(H,29,35)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t14?,15-,20-,21-,22+,26-/m1/s1 36-LACTONE-OF-3-HYDROXYADINYL-COA cpd22091 MNXM14663 3C-like-protease 3C-like-protease null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3C-like-protease cpd22092 MNXM36984 Fe3S4 Fe3S4 Fe3S4 295.781 ModelSEED 0 1 0 null 0 10000000 10000000 null null null S1[Fe]2S[Fe]3[S]2[Fe]1S3 21137 cpd22093 MNXM97672 3R-11-cis-3-hydroxyretinal-RBPs 3R-11-cis-3-hydroxyretinal-RBPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3R-11-cis-3-hydroxyretinal-RBPs cpd22094 MNXM97417 3R-All-trans-3-hydroxyretinal-RBPs 3R-All-trans-3-hydroxyretinal-RBPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3R-All-trans-3-hydroxyretinal-RBPs cpd22095 MNXM97418 3R-all-trans-3-hydroxyretinol-RBPs 3R-all-trans-3-hydroxyretinol-RBPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3R-all-trans-3-hydroxyretinol-RBPs cpd22096 MNXM97673 3S-11-cis-3-hydroxyretinal-RBPs 3S-11-cis-3-hydroxyretinal-RBPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3S-11-cis-3-hydroxyretinal-RBPs cpd22097 MNXM97419 3S-11-cis-3-hydroxyretinol-RBPs 3S-11-cis-3-hydroxyretinol-RBPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3S-11-cis-3-hydroxyretinol-RBPs cpd22098 MNXM97420 3S-all-trans-3-hydroxyretinol-RBPs 3S-all-trans-3-hydroxyretinol-RBPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3S-all-trans-3-hydroxyretinol-RBPs cpd22099 MNXM8132 3b-hydroxy-D5-steroids 3b-hydroxy-D5-steroids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CCC2(C(=CC[CH]3[CH]2CCC2([CH]3CC[CH]2*)C)C1)C 1722 C03836 3b-hydroxy-D5-steroids cpd22100 MNXM14457 3prime-Hydroxy-Flavones 3prime-Hydroxy-Flavones null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 63326 C20871 3prime-Hydroxy-Flavones cpd22101 MNXM484606 3prime-Hydroxy-Flavonoids 3prime-Hydroxy-Flavonoids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd22102 MNXM14458 3prime-Methoxy-Flavones 3prime-Methoxy-Flavones null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 63327 C20872 3prime-Methoxy-Flavones cpd22103 MNXM37163 4- fluoroglutamate 4- fluoroglutamate C5H7FNO4 165 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](C[CH](C(=O)[O-])[NH3+])F JPSHPWJJSVEEAX-UHFFFAOYSA-M InChI=1S/C5H8FNO4/c6-2(4(8)9)1-3(7)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)/p-1 4--FLUOROGLUTAMATE cpd22104 MNXM10157 4-(3-pyridyl)-butanoate 4-(3-pyridyl)-butanoate C9H10NO2 165 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCCc1cccnc1 MFYZACBRKCFXDV-UHFFFAOYSA-M HMDB01007 InChI=1S/C9H11NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h2,4,6-7H,1,3,5H2,(H,11,12)/p-1 4-3-PYRIDYL-BUTANOATE cpd22105 MNXM37328 4-amino-4-deoxy-L-arabinose 4-amino-4-deoxy-L-arabinose C5H12NO4 149 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O[C@H]1OC[C@@H]([C@@H]([C@H]1O)O)[NH3+] OEVMNXDFKAZCIM-HWQSCIPKSA-O 46990;46991;46993 InChI=1S/C5H11NO4/c6-2-1-10-5(9)4(8)3(2)7/h2-5,7-9H,1,6H2/p+1/t2-,3-,4+,5?/m0/s1 C20931 4-AMINO-4-DEOXY-L-ARABINOSE cpd22106 MNXM37331 4-amino-4-deoxy-THF 4-amino-4-deoxy-THF C19H23N8O5 444 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H](C(=O)[O-])NC(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1)c(N)nc(n2)N IQOVRBYGMACLKN-RYUDHWBXSA-M InChI=1S/C19H24N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,11-12,22,24H,5-8H2,(H,25,30)(H,28,29)(H,31,32)(H5,20,21,23,26,27)/p-1/t11-,12-/m0/s1 4-AMINO-4-DEOXY-THF cpd22107 MNXM10176 4-carboxybenzaldehyde 4-carboxybenzaldehyde C8H5O3 150 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=Cc1ccc(cc1)C(=O)[O-] GOUHYARYYWKXHS-UHFFFAOYSA-M InChI=1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)/p-1 4-CARBOXYBENZALDEHYDE cpd22108 MNXM10177 4-carboxybenzyl alcohol 4-carboxybenzyl alcohol C8H7O3 152 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OCc1ccc(cc1)C(=O)[O-] WWYFPDXEIFBNKE-UHFFFAOYSA-M InChI=1S/C8H8O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 4-CARBOXYBENZYL-ALCOHOL cpd22109 MNXM37398 4-chlororesorcinol 4-chlororesorcinol C6H5ClO2 144 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(c(c1)O)Cl JQVAPEJNIZULEK-UHFFFAOYSA-N InChI=1S/C6H5ClO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H 4-CHLORORESORCINOL cpd22110 MNXM37442 4-ethylbenzyl alcohol 4-ethylbenzyl alcohol C9H12O 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCc1ccc(cc1)CO YSLBFFIVJGJBSA-UHFFFAOYSA-N InChI=1S/C9H12O/c1-2-8-3-5-9(7-10)6-4-8/h3-6,10H,2,7H2,1H3 4-ETHYLBENZYL-ALCOHOL cpd22111 MNXM14753 4-hydroperoxyoctadeca-t-2-nonenal 4-hydroperoxyoctadeca-t-2-nonenal C9H16O3 172 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC[CH](/C=C/C=O)OO TVNYLRYVAZWBEH-FNORWQNLSA-N HMDB60287 InChI=1S/C9H16O3/c1-2-3-4-6-9(12-11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+ CE2576 4-HYDROPEROXYOCTADECA-T-2-NONENAL cpd22112 MNXM146116 4-Hydroxy-3-polyprenylbenzoates 4-Hydroxy-3-polyprenylbenzoates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1cc(C/C=C(/C*)\C)c(cc1)O 1845;78396 4-Hydroxy-3-polyprenylbenzoates cpd22113 MNXM10138 4-Hydroxyflavanones 4-Hydroxyflavanones C15H12O3 240 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[CH]1C(=O)c2c(O[CH]1c1c(*)c(*)c(c(c1*)*)O)cc(c(c2*)*)* ZLHVIYHWWQYJID-UHFFFAOYSA-N 34361 InChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2 C14241;C19896 4-Hydroxyflavanones cpd22114 MNXM37024 4-Hydroxyisoflavones 4-Hydroxyisoflavones C15H10O3 238 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(cc1)c1coc2c(c1=O)cccc2 63328 4-Hydroxyisoflavones cpd22115 MNXM37625 4-methyl-umbelliferyl phosphate 4-methyl-umbelliferyl phosphate C10H7O6P 256 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=c1cc(C)c2c(o1)cc(cc2)OP(=O)([O-])[O-] BCHIXGBGRHLSBE-UHFFFAOYSA-L InChI=1S/C10H9O6P/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H2,12,13,14)/p-2 4-METHYL-UMBELLIFERYL-PHOSPHATE cpd22116 MNXM37641 1,3-benzenediol, 4-methyl- 1,3-benzenediol, 4-methyl- C7H8O2 124 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(c(c1)O)C FNYDIAAMUCQQDE-UHFFFAOYSA-N InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3 4-METHYLRESORCINOL cpd22117 MNXM37029 4-Methoxyflavanones 4-Methoxyflavanones C16H14O3 254 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(*)c(*)c(c(c1*)*)[CH]1Oc2cc(*)c(c(c2C(=O)[CH]1*)*)* 63329 C19895 4-Methoxyflavanones cpd22118 MNXM10139 4-Methoxyisoflavones 4-Methoxyisoflavones C16H12O3 252 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc(cc1)c1coc2c(c1=O)cccc2 133959;1734;11914;20254 C03074 4-Methoxyisoflavones cpd22119 MNXM759 4-(Phosphonooxy)-L-threonine 4-(Phosphonooxy)-L-threonine C4H8NO7P 215 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]([C@@H](C(=O)[O-])[NH3+])COP(=O)([O-])[O-] FKHAKIJOKDGEII-GBXIJSLDSA-L HMDB06802 18336;11945;21963;7690;58452;59459 InChI=1S/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t2-,3+/m1/s1 C06055 phthr 4-PHOSPHONOOXY-THREONINE cpd22120 MNXM10237 4-prenylphlorisobutyrophenone 4-prenylphlorisobutyrophenone C15H20O4 264 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCc1c(O)cc(c(c1O)C(=O)C(C)C)O)C IOBXAMCSYCVNET-UHFFFAOYSA-N HMDB41284 134342 InChI=1S/C15H20O4/c1-8(2)5-6-10-11(16)7-12(17)13(15(10)19)14(18)9(3)4/h5,7,9,16-17,19H,6H2,1-4H3 4-PRENYLPHLORISOBUTYROPHENONE cpd22121 MNXM97427 4-gamma-glutamylamino-butanoyl-BtrI 4-gamma-glutamylamino-butanoyl-BtrI null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 4-gamma-glutamylamino-butanoyl-BtrI cpd22122 MNXM14758 4-hydroxy-L-proline-HIF-Alpha 4-hydroxy-L-proline-HIF-Alpha null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 4-hydroxy-L-proline-HIF-Alpha cpd22123 MNXM2946 4-isopropenyl-7-methyloxepan-2-one 4-isopropenyl-7-methyloxepan-2-one C10H16O2 168 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH]1CC[CH](CC(=O)O1)C(=C)C DNWZWUWUDAGNJB-UHFFFAOYSA-N 50238 InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3 4-isopropenyl-7-methyloxepan-2-one cpd22124 MNXM114280 4R-Limonene-1-2-epoxides 4R-Limonene-1-2-epoxides C10H16O 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=C)[C@@H]1CCC2([CH](C1)O2)C CCEFMUBVSUDRLG-UHFFFAOYSA-N HMDB35158 16431;14508;35672;18577;6465 InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3 C07271 4R-Limonene-1-2-epoxides;Limonene-1-2-epoxides cpd22125 MNXM5545 4S-limonene-1-2-epoxides 4S-limonene-1-2-epoxides C10H16O 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=C)[C@H]1CCC2([CH](C1)O2)C CCEFMUBVSUDRLG-IDKOKCKLSA-N 82206 InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9?,10?/m0/s1 C19081 4S-limonene-1-2-epoxides cpd22126 MNXM14837 5-2-me-oxy-2-oxo-et-ur-34-tRNA 5-2-me-oxy-2-oxo-et-ur-34-tRNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)Cc1cn(c(=O)[nH]c1=O)[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(O*)[O-])COP(=O)(O*)[O-] 5-2-me-oxy-2-oxo-et-ur-34-tRNA cpd22127 MNXM38040 1,4,5,6-tetrahydro-4,6-dioxo-s-triazine-2-carboxylic acid 1,4,5,6-tetrahydro-4,6-dioxo-s-triazine-2-carboxylic acid C4H2N3O4 157 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1nc([O-])[nH]c(=O)n1 VFKNVIQOKXHOMO-UHFFFAOYSA-L 30863 InChI=1S/C4H3N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h(H3,5,6,7,8,9,10,11)/p-2 5-AZAOROTATE cpd22128 MNXM37805 5'-chloroformycin 5'-chloroformycin C10H12ClN5O4 301 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1[nH]nc2c1nc(Cl)nc2N BNEHEACQOZFLPX-UOQNBVRUSA-N InChI=1S/C10H12ClN5O4/c11-10-13-3-4(15-16-5(3)9(12)14-10)8-7(19)6(18)2(1-17)20-8/h2,6-8,17-19H,1H2,(H,15,16)(H2,12,13,14)/t2-,6-,7-,8+/m1/s1 5-CHLOROFORMYCIN cpd22129 MNXM14850 5-CarboxyMeAmMe-2-O-MeU34-tRNALeu 5-CarboxyMeAmMe-2-O-MeU34-tRNALeu null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1[C@H](OP(=O)(O*)[O-])[C@H](O[C@H]1n1cc(C[NH2+]CC(=O)[O-])c(=O)[nH]c1=O)COP(=O)(O*)[O-] 5-CarboxyMeAmMe-2-O-MeU34-tRNALeu cpd22130 MNXM14862 5-Dephospho-DNA 5-Dephospho-DNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](C[C@@H]1OP(=O)(O*)[O-])* 5-Dephospho-DNA cpd22131 MNXM37811 5'-ethylthioadenosine 5'-ethylthioadenosine C12H17N5O3S 311 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N HMXHURAGFHWODC-WOUKDFQISA-N 74046 InChI=1S/C12H17N5O3S/c1-2-21-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1 5-ETHYLTHIOADENOSINE cpd22132 MNXM92019 5-GLUTAMYL-D-GLUTAMYL-PEPTIDE 5-GLUTAMYL-D-GLUTAMYL-PEPTIDE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd22133 MNXM38144 5-hydroxy-CTP 5-hydroxy-CTP C9H13N3O15P3 499 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cc(O)c(nc1=O)N DMFODUNDODUQKK-UAKXSSHOSA-J InChI=1S/C9H16N3O15P3/c10-7-3(13)1-12(9(16)11-7)8-6(15)5(14)4(25-8)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h1,4-6,8,13-15H,2H2,(H,20,21)(H,22,23)(H2,10,11,16)(H2,17,18,19)/p-4/t4-,5-,6-,8-/m1/s1 5-HYDROXY-CTP cpd22134 MNXM722766 5-HYDROXY-L-LYSINE 5-HYDROXY-L-LYSINE C6H15N2O3 162 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]C[CH](CC[C@@H](C(=O)[O-])[NH3+])O YSMODUONRAFBET-UHNVWZDZSA-O HMDB00450;HMDB06827;HMDB62570 6788606 133574;18040;12132;20576;43764;58357;60175;339899;62979 InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5+/m1/s1 C16741 hlys 5-HYDROXY-L-LYSINE;CPD-14226 cpd22135 MNXM38146 5-hydroxy-pipecolate 5-hydroxy-pipecolate C6H11NO3 145 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1CC[CH]([NH2+]C1)C(=O)[O-] RKEYKDXXZCICFZ-UHFFFAOYSA-N HMDB29426 74048 InChI=1S/C6H11NO3/c8-4-1-2-5(6(9)10)7-3-4/h4-5,7-8H,1-3H2,(H,9,10) 5-HYDROXY-PIPECOLATE cpd22136 MNXM6926 5-Hydroxyfurocoumarins 5-Hydroxyfurocoumarins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *c1c(=O)oc2c(c1*)c(O)c1c(c2*)oc(c1*)* 52058 5-Hydroxyfurocoumarins cpd22137 MNXM38168 5-iodopentaphosphonate 5-iodopentaphosphonate C4H9IO3P 264 ModelSEED -1 1 0 null 0 10000000 10000000 null null null ICCCCP(=O)(O)[O-] GLMSALLPLPLEGI-UHFFFAOYSA-M InChI=1S/C4H10IO3P/c5-3-1-2-4-9(6,7)8/h1-4H2,(H2,6,7,8)/p-1 5-IODOPENTAPHOSPHONATE cpd22138 MNXM38173 5-isobutylthioribose 5-isobutylthioribose C9H18O4S 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[CH]([CH]([CH](CSCC(C)C)O)O)O YRYSTVYVSOLNOU-UHFFFAOYSA-N InChI=1S/C9H18O4S/c1-6(2)4-14-5-8(12)9(13)7(11)3-10/h3,6-9,11-13H,4-5H2,1-2H3 5-ISOBUTYLTHIORIBOSE cpd22139 MNXM2299 5-L-GLUTAMYL-L-AMINO-ACID 5-L-GLUTAMYL-L-AMINO-ACID null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(N[C@H](C(=O)[O-])*)CC[C@@H](C(=O)[O-])[NH3+] 17690;10904;18583;237 C03740 5-L-GLUTAMYL-L-AMINO-ACID cpd22140 MNXM91341 5-L-GLUTAMYL-PEPTIDE 5-L-GLUTAMYL-PEPTIDE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)CC[C@@H](C(=O)[O-])[NH3+] C03193 5-L-GLUTAMYL-PEPTIDE cpd22141 MNXM38241 5-methyl-DL-tryptophan 5-methyl-DL-tryptophan C12H14N2O2 218 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]([NH3+])Cc1c[nH]c2c1cc(C)cc2 HUNCSWANZMJLPM-UHFFFAOYSA-N 52446;52524 InChI=1S/C12H14N2O2/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16) 5-METHYL-DL-TRYPTOPHAN cpd22143 MNXM38223 5-methylaminomethyl-2-selenouridine 5-methylaminomethyl-2-selenouridine C11H18N3O5Se 350 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[NH2+]Cc1cn(c(=[SeH])[nH]c1=O)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO LKYNRXHIWDCZMH-UHFFFAOYSA-N InChI=1S/C11H17N3O5Se/c1-12-2-5-3-14(11(20)13-9(5)18)10-8(17)7(16)6(4-15)19-10/h3,6-8,10,12,15-17H,2,4H2,1H3,(H,13,18,20) 5-METHYLAMINOMETHYL-2-SELENOURIDINE cpd22144 MNXM38224 5-methylaminomethyl-2-thiouridine 5-methylaminomethyl-2-thiouridine C11H18N3O5S 303 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[NH2+]Cc1cn(c(=S)nc1O)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO HXVKEKIORVUWDR-UHFFFAOYSA-O InChI=1S/C11H17N3O5S/c1-12-2-5-3-14(11(20)13-9(5)18)10-8(17)7(16)6(4-15)19-10/h3,6-8,10,12,15-17H,2,4H2,1H3,(H,13,18,20)/p+1 5-METHYLAMINOMETHYL-2-THIOURIDINE cpd22145 MNXM10329 5-METHYLCYTOSINE-34-TRNA-PRECURSORS 5-METHYLCYTOSINE-34-TRNA-PRECURSORS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cc(C)c(nc1=O)N)[O-] 5-METHYLCYTOSINE-34-TRNA-PRECURSORS cpd22146 MNXM37821 5'-Mtf 5'-Mtf C11H15N5O3S 297 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1[nH]nc2c1ncnc2N MKHSXTZLSSHHQZ-LFAOKBQASA-N InChI=1S/C11H15N5O3S/c1-20-2-4-8(17)9(18)10(19-4)6-5-7(16-15-6)11(12)14-3-13-5/h3-4,8-10,17-18H,2H2,1H3,(H,15,16)(H2,12,13,14)/t4-,8-,9-,10+/m1/s1 5-METHYLTHIOFORMYCIN cpd22147 MNXM37822 5'-methylthiotubercidin 5'-methylthiotubercidin C12H17N4O3S 296 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc2c1nc[nH+]c2N WBPLMFVTQMIPLW-MFYTUXHUSA-O 44164 InChI=1S/C12H16N4O3S/c1-20-4-7-8(17)9(18)12(19-7)16-3-2-6-10(13)14-5-15-11(6)16/h2-3,5,7-9,12,17-18H,4H2,1H3,(H2,13,14,15)/p+1/t7-,8-,9-,12-/m1/s1 5-METHYLTHIOTUBERCIDIN cpd22148 MNXM6930 5-Methoxyfurocoumarins 5-Methoxyfurocoumarins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c2c(oc(c2*)*)c(c2c1c(*)c(*)c(=O)o2)* 52061 5-Methoxyfurocoumarins cpd22149 MNXM14904 5-Methylcytosine-38-in-tRNAs 5-Methylcytosine-38-in-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cc(C)c(nc1=O)N)[O-] 5-Methylcytosine-38-in-tRNAs cpd22150 MNXM14905 5-Methylcytosine-40-tRNA-Precursors 5-Methylcytosine-40-tRNA-Precursors null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cc(C)c(nc1=O)N)[O-] 5-Methylcytosine-40-tRNA-Precursors cpd22151 MNXM14906 5-Methylcytosine-48-tRNAs 5-Methylcytosine-48-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cc(C)c(nc1=O)N)[O-] 5-Methylcytosine-48-tRNAs cpd22152 MNXM14907 5-Methylcytosine-49-tRNAs 5-Methylcytosine-49-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cc(C)c(nc1=O)N)[O-] 5-Methylcytosine-49-tRNAs cpd22153 MNXM488427 5-Methylcytosine-DNA 5-Methylcytosine-DNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O*)[O-])n1cc(C)c(nc1=O)N)[O-] cpd22154 MNXM37823 5'-n-propylthioadenosine 5'-n-propylthioadenosine C13H19N5O3S 325 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N IVGJMPBYPXLAAV-QYVSTXNMSA-N InChI=1S/C13H19N5O3S/c1-2-3-22-4-7-9(19)10(20)13(21-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1 5-N-PROPYLTHIOADENOSINE cpd22155 MNXM5561 5-OXOPROLYL-PEPTIDE 5-OXOPROLYL-PEPTIDE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 17480;12158;2117 C02805 5-OXOPROLYL-PEPTIDE cpd22156 MNXM37786 5'-(p-nitrophenyl)thioadenosine 5'-(p-nitrophenyl)thioadenosine C16H16N6O5S 404 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](CSc2ccc(cc2)N(=O)=O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N InChI=1S/C16H16N6O5S/c17-14-11-15(19-6-18-14)21(7-20-11)16-13(24)12(23)10(27-16)5-28-9-3-1-8(2-4-9)22(25)26/h1-4,6-7,10,12-13,16,23-24H,5H2,(H2,17,18,19)/t10-,12-,13-,16-/m1/s1/CRV:22.5 5-P-NITROPHENYLTHIOADENOSINE cpd22157 MNXM38292 5-phosphoribosyl-4,5-aminoimidazole 5-phosphoribosyl-4,5-aminoimidazole C8H14N4O7P 310 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[CH]1[CH](O)[CH](O[CH]1n1c[nH+]c(c1N)N)COP(=O)([O-])[O-] PKXUUULOGWWIMV-UHFFFAOYSA-M InChI=1S/C8H15N4O7P/c9-6-7(10)12(2-11-6)8-5(14)4(13)3(19-8)1-18-20(15,16)17/h2-5,8,13-14H,1,9-10H2,(H2,15,16,17)/p-1 5-PHOSPHORIBOSYL-45-AMINOIMIDAZOLE cpd22158 MNXM14929 5-Phospho-DNA 5-Phospho-DNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])*)[O-] 5-Phospho-DNA;5-Phospho-terminated-DNAs cpd22159 MNXM488482 5-Phospho-terminated-DNAs 5-Phospho-terminated-DNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])*)[O-] cpd22160 MNXM488484 5-Phosphomononucleotides 5-Phosphomononucleotides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd22161 MNXM488486 5-Phosphopolynucleotides 5-Phosphopolynucleotides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd22162 MNXM488488 5-Prime-Adenylylated-Polynucleotide 5-Prime-Adenylylated-Polynucleotide null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd22163 MNXM92728 (+-)-5-[(tert-butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol (+-)-5-[(tert-butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol C17H27NO3 293 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCCCOCC(Nc1cccc2c1CCC[CH]2O)(C)C SFNBNGKPWMCRRZ-UHFFFAOYSA-N InChI=1S/C17H27NO3/c1-17(2,12-21-11-5-10-19)18-15-8-3-7-14-13(15)6-4-9-16(14)20/h3,7-8,16,18-20H,4-6,9-12H2,1-2H3 5-TERT-BUTYLAMINOL-2-HYDROXYPRO-1234-TET cpd22164 MNXM92729 (+-)-5-[(tert-butylamino)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone (+-)-5-[(tert-butylamino)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone C17H25NO3 291 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCCCOCC(Nc1cccc2c1CCCC2=O)(C)C IQZCWDNBWYELAW-UHFFFAOYSA-N InChI=1S/C17H25NO3/c1-17(2,12-21-11-5-10-19)18-15-8-3-7-14-13(15)6-4-9-16(14)20/h3,7-8,18-19H,4-6,9-12H2,1-2H3 5-TERT-BUTYLAMINOL-2-HYDROXYPRO-34-DIHYD cpd22165 MNXM14849 5-carbo-me-ami-me-ur-34-tRNALeu 5-carbo-me-ami-me-ur-34-tRNALeu null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cc(C[NH2+]CC(=O)[O-])c(=O)[nH]c1=O)[O-] 5-carbo-me-ami-me-ur-34-tRNALeu cpd22166 MNXM488347 5-hydroxyoligonucleotides 5-hydroxyoligonucleotides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd22167 MNXM488483 5-phosphodinucleotides 5-phosphodinucleotides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd22168 MNXM488485 5-phosphooligonucleotides 5-phosphooligonucleotides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd22169 MNXM14936 56-Dihydrouracil16-in-tRNAs 56-Dihydrouracil16-in-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)N1CCC(=O)NC1=O)[O-] 56-Dihydrouracil16-in-tRNAs cpd22170 MNXM14937 56-Dihydrouracil17-in-tRNAs 56-Dihydrouracil17-in-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)N1CCC(=O)NC1=O)[O-] 56-Dihydrouracil17-in-tRNAs cpd22171 MNXM14938 56-Dihydrouracil20-in-tRNAs 56-Dihydrouracil20-in-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)N1CCC(=O)NC1=O)[O-] 56-Dihydrouracil20-in-tRNAs cpd22172 MNXM14939 56-Dihydrouracil20a-in-tRNAs 56-Dihydrouracil20a-in-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)N1CCC(=O)NC1=O)[O-] 56-Dihydrouracil20a-in-tRNAs cpd22173 MNXM14940 56-Dihydrouracil20b-in-tRNAs 56-Dihydrouracil20b-in-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)N1CCC(=O)NC1=O)[O-] 56-Dihydrouracil20b-in-tRNAs cpd22174 MNXM14941 56-Dihydrouracil47-in-tRNAs 56-Dihydrouracil47-in-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)N1CCC(=O)NC1=O)[O-] 56-Dihydrouracil47-in-tRNAs cpd22175 MNXM14952 5Prime-OH-Terminated-RNAs 5Prime-OH-Terminated-RNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 5Prime-OH-Terminated-RNAs cpd22176 MNXM488532 5S-RRNA-Precursors 5S-RRNA-Precursors null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd22177 MNXM38426 5S-rRNAs 5S-rRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 5S-rRNAs cpd22178 MNXM478513 2-amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl dihydropteridine triphosphate 2-amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl dihydropteridine triphosphate C9H15N5O13P3 497 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@@H]([C@H](C1=N[CH]2[CH](NC1)N=C(NC2=O)N)O)COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-] NTKATOSHVDZIIF-JEUXIKPASA-K InChI=1S/C9H18N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4-7,11,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,10,13,14,17)/p-3/t4-,5?,6+,7?/m1/s1 cpd22179 MNXM488747 6-2-N-ACETYL-ETCETERA-MANNOSYL-R 6-2-N-ACETYL-ETCETERA-MANNOSYL-R null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@H]([C@H]([C@@H]2O*)O)O)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O cpd22180 MNXM488748 6-26-BISN-ACETYL-ETCETERA-MANNOSYL-R 6-26-BISN-ACETYL-ETCETERA-MANNOSYL-R null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1[C@@H](CO[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3NC(=O)C)O)O)[C@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)O)O)O[C@H]([C@H]([C@H]1O)O)O cpd22181 MNXM38577 6-aza-uridine 6-aza-uridine C8H11N3O6 245 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ncc(=O)nc1O WYXSYVWAUAUWLD-SHUUEZRQSA-N 35668 InChI=1S/C8H11N3O6/c12-2-3-5(14)6(15)7(17-3)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)/t3-,5-,6-,7-/m1/s1 6-AZAURIDINE cpd22182 MNXM488875 6-Acetyl-Beta-D-Galactosides 6-Acetyl-Beta-D-Galactosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](COC(=O)C)[C@@H]([C@@H]([C@H]1O)O)O cpd22183 MNXM93027 6-H-5-I-2-methylhexanoates 6-H-5-I-2-methylhexanoates C10H17O3 186 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[CH](C(=C)C)CC[CH](C(=O)[O-])C QJXGZJIBSSFJPK-UHFFFAOYSA-M InChI=1S/C10H18O3/c1-7(2)9(6-11)5-4-8(3)10(12)13/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1 6-H-5-I-2-methylhexanoates cpd22184 MNXM46957 6-hydroxy-3-hexenoyl-CoA 6-hydroxy-3-hexenoyl-CoA C27H40N7O18P3S 879 ModelSEED -4 1 0 null 0 10000000 10000000 null null null OCC/C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O HZHMFZAKYSAIGU-YINSCCIPSA-J 49294 InChI=1S/C27H44N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,14-16,20-22,26,35,38-39H,5-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/b4-3-/t16-,20-,21-,22+,26-/m1/s1 6-HYDROXY-3-HEXENOYL-COA cpd22185 MNXM5566 6-Hydroxy-3-isopropenylheptanoates 6-Hydroxy-3-isopropenylheptanoates C10H17O3 186 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C[CH](CC[CH](C(=C)C)CC(=O)[O-])O NQYDFAGFKCSWGI-UHFFFAOYSA-M 50452;64224 InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1 6-Hydroxy-3-isopropenylheptanoates cpd22186 MNXM114244 6-Hydroxy-37-dimethyloctanoate 6-Hydroxy-37-dimethyloctanoate C10H19O3 188 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C[CH](CC(=O)[O-])CC[CH](C(C)C)O IQBGVZDRJBTLDN-UHFFFAOYSA-M 50451;64223 InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/p-1 C18067 6-Hydroxy-37-dimethyloctanoate cpd22187 MNXM38865 6-methyl indole 6-methyl indole C9H9N 131 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1ccc2c(c1)[nH]cc2 ONYNOPPOVKYGRS-UHFFFAOYSA-N InChI=1S/C9H9N/c1-7-2-3-8-4-5-10-9(8)6-7/h2-6,10H,1H3 6-METHYL-INDOLE cpd22188 MNXM489159 6-Phospho-b-D-galactosides 6-Phospho-b-D-galactosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H]([C@@H]([C@H]1O)O)O cpd22189 MNXM6954 6-Phosphoglc-3-Phosphoglc-Amylopectins 6-Phosphoglc-3-Phosphoglc-Amylopectins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 6-Phosphoglc-3-Phosphoglc-Amylopectins cpd22190 MNXM5573 6-Phosphogluco-Amylopectins 6-Phosphogluco-Amylopectins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 6-Phosphogluco-Amylopectins cpd22191 MNXM10391 6-Phosphogluco-Maltodextrins 6-Phosphogluco-Maltodextrins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO*)O[CH]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO*)[C@H]([C@@H]([C@H]1O)O)*)O)O 6-Phosphogluco-Maltodextrins cpd22192 MNXM489164 6-S-acetyl-dihydrolipoate 6-S-acetyl-dihydrolipoate C3H8OS2 124 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH](SCS)O DENGDVFMBXPISV-UHFFFAOYSA-N InChI=1S/C3H8OS2/c1-3(4)6-2-5/h3-5H,2H2,1H3 cpd22193 MNXM38947 6-seleno-octanoate 6-seleno-octanoate C8H15O2Se 223 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC[CH](CCCCC(=O)[O-])[SeH] NGULRGPCJYXEPL-UHFFFAOYSA-M InChI=1S/C8H16O2Se/c1-2-7(11)5-3-4-6-8(9)10/h7,11H,2-6H2,1H3,(H,9,10)/p-1 6-SELENO-OCTANOATE cpd22194 MNXM489165 6-SULFO-ALPHA-ETCETERA-ACYLGLYCEROL 6-SULFO-ALPHA-ETCETERA-ACYLGLYCEROL null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@@H](OC(=O)*)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O cpd22195 MNXM38951 6-thio-octanoate 6-thio-octanoate C8H15O2S 176 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC[CH](CCCCC(=O)[O-])S LABZAONVGARYLS-UHFFFAOYSA-M InChI=1S/C8H16O2S/c1-2-7(11)5-3-4-6-8(9)10/h7,11H,2-6H2,1H3,(H,9,10)/p-1 6-THIO-OCTANOATE cpd22196 MNXM488873 6-a-D-mannosyl-b-D-mannosyl-R 6-a-D-mannosyl-b-D-mannosyl-R null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd22197 MNXM488876 6-alpha-D--1-4-alpha-D-Glucano--Glucan 6-alpha-D--1-4-alpha-D-Glucano--Glucan C24H42O21 666 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1O[C@@H](O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O)O BYSGBSNPRWKUQH-HOEYSFAVSA-N InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m0/s1 cpd22198 MNXM90685 6-isopropenyl-3-methyloxepan-2-one 6-isopropenyl-3-methyloxepan-2-one C10H16O2 168 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=C)[CH]1CC[CH](C(=O)OC1)C BBKYOZJVRPOMGL-UHFFFAOYSA-N 64229 InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3 6-isopropenyl-3-methyloxepan-2-one cpd22199 MNXM172844 (6E,8Z,11Z,14Z)-(5s)-5-hydroperoxycosa-6,8,11,14-tetraenoate (6E,8Z,11Z,14Z)-(5s)-5-hydroperoxycosa-6,8,11,14-tetraenoate C20H31O4 336 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)[O-])OO JNUUNUQHXIOFDA-CABOLEKPSA-M InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-,16-14+/t19-/m0/s1 cpd22200 MNXM8203 6G-kestotriose 6G-kestotriose C18H32O16 504 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)OC[C@H]1O[C@H](O[C@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O HQFMTRMPFIZQJF-OESPXIITSA-N InChI=1S/C18H32O16/c19-1-6-10(24)14(28)17(4-21,32-6)30-3-8-9(23)12(26)13(27)16(31-8)34-18(5-22)15(29)11(25)7(2-20)33-18/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1 6G-KESTOTETRAOSE cpd22201 MNXM489180 6Methoxy5Methyl2Polyprenyl14Benzoquinol 6Methoxy5Methyl2Polyprenyl14Benzoquinol null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C/C(=C/Cc1c(C)c(O)cc(c1O)OC)/C cpd22202 MNXM31341 (6R)-6-fluoro-5-enolpyruvylshikimate 3-phosphate (6R)-6-fluoro-5-enolpyruvylshikimate 3-phosphate C11H12FO9P 340 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](C=C([C@H]([C@H]1OC(=O)C(=O)C)F)C(=O)[O-])OP(=O)(C)[O-] IUMNLRGFWIEEHG-JQCXWYLXSA-L InChI=1S/C11H14FO9P/c1-4(13)11(17)20-9-7(12)5(10(15)16)3-6(8(9)14)21-22(2,18)19/h3,6-9,13-14H,1H2,2H3,(H,15,16)(H,18,19)/p-2/t6-,7+,8+,9+/m0/s1 6R-6-FLUORO-EPSP cpd22203 MNXM31362 (6S)-6-fluoro-5-enolpyruvylshikimate-3-phosphate (6S)-6-fluoro-5-enolpyruvylshikimate-3-phosphate C11H12FO9P 340 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](C=C([C@@H]([C@H]1OC(=O)C(=O)C)F)C(=O)[O-])OP(=O)(C)[O-] IUMNLRGFWIEEHG-RBXMUDONSA-L InChI=1S/C11H14FO9P/c1-4(13)11(17)20-9-7(12)5(10(15)16)3-6(8(9)14)21-22(2,18)19/h3,6-9,13-14H,1H2,2H3,(H,15,16)(H,18,19)/p-2/t6-,7-,8+,9+/m0/s1 6S-6-FLUORO-EPSP cpd22204 MNXM39838 7-Beta-Hydroxysteroids 7-Beta-Hydroxysteroids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1C[CH]2CCCCC2([CH]2[CH]1[CH]1CC[CH](C1(CC2)C)*)C 35349;13202;20802;2297 C02956 7-Beta-Hydroxysteroids cpd22205 MNXM10419 7-hydroxy-2-indolinone-3-acetic acid 7-hydroxy-2-indolinone-3-acetic acid C10H8NO4 207 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[CH]1C(=O)Nc2c1cccc2O RBODBEHKWJZUBG-UHFFFAOYSA-M InChI=1S/C10H9NO4/c12-7-3-1-2-5-6(4-8(13)14)10(15)11-9(5)7/h1-3,6,12H,4H2,(H,11,15)(H,13,14)/p-1 7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID cpd22206 MNXM489262 7-(o-beta-glucopyranosyl)-2-oxindole-3-acetic acid 7-(o-beta-glucopyranosyl)-2-oxindole-3-acetic acid C16H18NO9 369 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cccc3c2NC(=O)[CH]3CC(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O GJXGLYODFWLYHO-UHFFFAOYSA-M InChI=1S/C16H19NO9/c18-5-9-12(21)13(22)14(23)16(26-9)25-8-3-1-2-6-7(4-10(19)20)15(24)17-11(6)8/h1-3,7,9,12-14,16,18,21-23H,4-5H2,(H,17,24)(H,19,20)/p-1 cpd22207 MNXM4421 7''-O-phosphohygromycin B 7''-O-phosphohygromycin B C20H39N3O16P 607 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H]([NH3+])C[C@@H]([C@H]2O)[NH2+]C)[C@@H]2[C@H]([C@H]1O)OC1(O2)O[CH]([C@@H](COP(=O)([O-])[O-])[NH3+])[C@H]([C@H]([C@@H]1O)O)O DDJWTKQJOKVHBW-NZSRVPFOSA-O 16861;12241;20763;2243;57929 InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(25)15(10(7)26)36-19-17-16(11(27)8(3-24)35-19)38-20(39-17)18(30)13(29)12(28)14(37-20)6(22)4-34-40(31,32)33/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1 7-O-PHOSPHOHYGROMYCIN-B cpd22208 MNXM10434 7-Oxosteroids 7-Oxosteroids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C[CH]2CCCCC2([CH]2[CH]1[CH]1CC[CH](C1(CC2)C)*)C 47789;13618;20796;2283 C01881 7-Oxosteroids cpd22209 MNXM3519 7-hydroxyisoflavones 7-hydroxyisoflavones C15H9O3 238 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *[CH]1Oc2c([CH]([CH]1c1cc(*)c(c(c1)*)*)*)c(*)c(c(c2*)O)* WMKOZARWBMFKAS-UHFFFAOYSA-M 12256;77616 InChI=1S/C15H10O3/c16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h1-9,16H/p-1 C15615 7-hydroxyisoflavones cpd22210 MNXM3882 7-isopropyl-4-methyloxepan-2-ones 7-isopropyl-4-methyloxepan-2-ones C10H18O2 170 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH]1CC[CH](OC(=O)C1)C(C)C GGAXPLCKKANQED-UHFFFAOYSA-N HMDB40330 50243 InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3 C18066 7-isopropyl-4-methyloxepan-2-ones cpd22211 MNXM5581 7-methoxyisoflavones 7-methoxyisoflavones null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(*)c(*)c2c(c1*)O[CH]([CH]([CH]2*)c1cc(*)c(c(c1)*)*)* IECSQLKWZBEUGA-UHFFFAOYSA-N 12257;668067 InChI=1S/C16H12O3/c1-18-12-7-8-13-15(9-12)19-10-14(16(13)17)11-5-3-2-4-6-11/h2-10H,1H3 C15616 7-methoxyisoflavones cpd22212 MNXM6974 8-Hydroxyfurocoumarins 8-Hydroxyfurocoumarins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *c1c(=O)oc2c(c1*)c(*)c1c(c2O)oc(c1*)* 52025 8-Hydroxyfurocoumarins cpd22213 MNXM6976 8-Methoxyfurocoumarins 8-Methoxyfurocoumarins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c2oc(=O)c(c(c2c(c2c1oc(c2*)*)*)*)* 52028 8-Methoxyfurocoumarins cpd22214 MNXM39457 8-seleno-octanoate 8-seleno-octanoate C8H15O2Se 223 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [SeH]CCCCCCCC(=O)[O-] ACMOVNIKRZBUSQ-UHFFFAOYSA-M InChI=1S/C8H16O2Se/c9-8(10)6-4-2-1-3-5-7-11/h11H,1-7H2,(H,9,10)/p-1 8-SELENO-OCTANOATE cpd22215 MNXM39458 8-thio-octanoate 8-thio-octanoate C8H15O2S 176 ModelSEED -1 1 0 null 0 10000000 10000000 null null null SCCCCCCCC(=O)[O-] FYEMIKRWWMYBFG-UHFFFAOYSA-M InChI=1S/C8H16O2S/c9-8(10)6-4-2-1-3-5-7-11/h11H,1-7H2,(H,9,10)/p-1 8-THIO-OCTANOATE cpd22216 MNXM489706 9-cis-Epoxycarotenoids 9-cis-Epoxycarotenoids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(/C)\*)/C)/C=C/C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C cpd22217 MNXM15117 9S-RRNA 9S-RRNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 9S-RRNA cpd22218 MNXM102301 a-dglc-HEX-1:5 a-dglc-HEX-1:5 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null A-DGLC-HEX-1:5 cpd22219 MNXM102301 a-dglc-HEX-1:5 a-dglc-HEX-1:5 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null A-DGLC-HEX-1:5 cpd22220 MNXM102305 a-dxyl-PEN-1:5 a-dxyl-PEN-1:5 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null A-DXYL-PEN-1:5 cpd22221 MNXM162920 A-GALACTOSYLCERAMIDE A-GALACTOSYLCERAMIDE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O A-GALACTOSYLCERAMIDE cpd22222 MNXM6149 A-GLUCOSYLOXYANTHRAQUINONE A-GLUCOSYLOXYANTHRAQUINONE C20H18O8 386 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2ccccc2C3=O)[C@@H]([C@H]([C@@H]1O)O)O KIAQLDGFGYNFJU-DBTZYBQZSA-N 24293;5424 InChI=1S/C20H18O8/c21-8-13-17(24)18(25)19(26)20(28-13)27-12-7-3-6-11-14(12)16(23)10-5-2-1-4-9(10)15(11)22/h1-7,13,17-21,24-26H,8H2/t13-,17-,18+,19-,20-/m1/s1 C03503 A-GLUCOSYLOXYANTHRAQUINONE cpd22223 MNXM490918 A-GLYCEROL-ESTER A-GLYCEROL-ESTER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)OC[CH](CO)O cpd22224 MNXM151693 a-lgal-HEX-1:5 a-lgal-HEX-1:5 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 6787679 A-LGAL-HEX-1:5 cpd22225 MNXM163726 A-LIPID-HYDROPEROXIDE A-LIPID-HYDROPEROXIDE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OO A-LIPID-HYDROPEROXIDE cpd22226 MNXM490927 A-PHTHALYLAMIDE A-PHTHALYLAMIDE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)c1ccccc1C(=O)[O-] cpd22227 MNXM7012 D-abequosyl-D-mannosyl-L-rhamnosyl-D-galactose-1-diphospholipid D-abequosyl-D-mannosyl-L-rhamnosyl-D-galactose-1-diphospholipid null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OP(=O)(OP(=O)(OC[CH](OC(=O)*)COC(=O)*)[O-])[O-])[C@@H]([C@H]([C@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O[C@H]1O[C@H](C)[C@@H](C[C@H]1O)O)O)O ABEQUOSYL-D-MANNOSYL-RHAMNOSYL-ETCETERA cpd22229 MNXM491024 ACETYL-ETCETERA-GALACTOSYLPROTEOGLYCAN ACETYL-ETCETERA-GALACTOSYLPROTEOGLYCAN null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd22230 MNXM491026 ACETYL-GLUCOSAMINYL-ETCETERA-MANNOSYL-R ACETYL-GLUCOSAMINYL-ETCETERA-MANNOSYL-R null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)O)O)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O)O cpd22231 MNXM40106 D-alpha-glutamine, N2-(N-(N-acetylmuramoyl)-L-alanyl)- D-alpha-glutamine, N2-(N-(N-acetylmuramoyl)-L-alanyl)- C19H31N4O11 492 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[CH]1O[CH](O)[CH]([CH]([CH]1O)O[CH](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCC(=O)[O-])C)C)NC(=O)C BSOQXXWZTUDTEL-HJLHGQLSSA-M InChI=1S/C19H32N4O11/c1-7(17(30)23-10(16(20)29)4-5-12(26)27)21-18(31)8(2)33-15-13(22-9(3)25)19(32)34-11(6-24)14(15)28/h7-8,10-11,13-15,19,24,28,32H,4-6H2,1-3H3,(H2,20,29)(H,21,31)(H,22,25)(H,23,30)(H,26,27)/p-1/t7-,8?,10-,11?,13?,14?,15?,19?/m0/s1 ACETYLMURAMYL-ALANYL-ISOGLUTAMINE cpd22232 MNXM41500 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-])O)O)O 61733 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET cpd22233 MNXM40128 acifluorfen acifluorfen C14H6ClF3NO5 361 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])N(=O)=O)C(F)(F)F NUFNQYOELLVIPL-UHFFFAOYSA-M HMDB37112 73172 InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)/p-1 ACIFLUORFEN cpd22234 MNXM491059 ACYL-COA ACYL-COA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)*)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O cpd22235 MNXM491067 ACYL-SN-GLYCEROL-3P ACYL-SN-GLYCEROL-3P null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H](COP(=O)([O-])[O-])COC(=O)* cpd22236 MNXM491068 ACYL1-6GALBETA1-3ACYL2GRO ACYL1-6GALBETA1-3ACYL2GRO null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)O[C@@H](CO[C@@H]1O[C@H](COC(=O)*)[C@@H]([C@@H]([C@H]1O)O)O)COC(=O)* cpd22237 MNXM4434 ACYLDOLICHOL ACYLDOLICHOL null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H](CCOC(=O)*)CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C 16030;13729;22228;2464 C01884 ACYLDOLICHOL cpd22238 MNXM168 adenine-ring adenine-ring C5H5N5 135.128 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null GFFGJBXGBJISGV-UHFFFAOYSA-N HMDB00034 83951 16708;13733;22236;2470;40579 InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) C00147 ade ADENINE;ADENINE-RING cpd22239 MNXM40278 adenosine 5'-carboxamide adenosine 5'-carboxamide C10H12N6O4 280 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N BLMHAOGGJQDPLX-TXDDJGQJSA-N InChI=1S/C10H12N6O4/c11-7-3-9(14-1-13-7)16(2-15-3)10-5(18)4(17)6(20-10)8(12)19/h1-2,4-6,10,17-18H,(H2,12,19)(H2,11,13,14)/t4-,5+,6-,10?/m0/s1 ADENOSINE-5-CARBOXAMIDE cpd22240 MNXM92087 adenosylcobalamin 5'-phosphate adenosylcobalamin 5'-phosphate C72H102CoN18O20P2 1660 ModelSEED 2 1 0 null 0 10000000 10000000 null null null NC(=O)CC[C@@H]1C2=[N+]3C(=CC4=[N+]5[Co]673([N+]3C(=C2C)[C@](C)(CCC(=O)NC[C@@H](C)OP(=O)(O[C@H]2[C@H]([C@@H]([n+]8cn6c6cc(C)c(cc86)C)O[C@@H]2COP(=O)([O-])[O-])O)[O-])[C@H]([C@@H]3[C@@]2([N+]7=C(C(=C5[C@@]([C@@H]4CCC(=O)N)(C)CC(=O)N)C)[C@H]([C@]2(C)CC(=O)N)CCC(=O)N)C)CC(=O)N)C[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)C1(C)C ZKESCEDFYCGFMC-OUCXYWSSSA-J 49100;60493 InChI=1S/C62H91N13O17P2.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(83)53(41(90-57)27-89-93(84,85)86)92-94(87,88)91-31(3)26-69-49(82)18-19-59(8)37(22-46(66)79)56-62(11)61(10,25-48(68)81)36(14-17-45(65)78)51(74-62)33(5)55-60(9,24-47(67)80)34(12-15-43(63)76)38(71-55)23-42-58(6,7)35(13-16-44(64)77)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,83H,12-19,22,24-27H2,1-11H3,(H17,63,64,65,66,67,68,69,71,72,73,74,76,77,78,79,80,81,82,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-4/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1 C21153 ADENOSYLCOBALAMIN-5-P cpd22241 MNXM10603 ADP-Aldoses ADP-Aldoses null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[O-] 17193;13229;2348 C01547 ADP-Aldoses cpd22242 MNXM15750 ADP-D-Ribosyl-Acceptors ADP-D-Ribosyl-Acceptors null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 8938276 133202 C03245 ADP-D-Ribosyl-Acceptors cpd22243 MNXM491086 ADP-D-ribosyl-nitrogen-reductases ADP-D-ribosyl-nitrogen-reductases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CCCNC(=[NH2+])NC[C@H]1O[C@@H]([C@H]([C@H]1O)O)OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[O-] cpd22244 MNXM40333 ADP group ADP group C10H12N5O10P2 424.18 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null ADP-GROUP cpd22245 MNXM10602 ADP-SUGARS ADP-SUGARS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[O-] 35239;13228;20845;20851 C01469 ADP-SUGARS cpd22246 MNXM40362 2-amino-5,6-dihydro-4H-1,3-thiazine 2-amino-5,6-dihydro-4H-1,3-thiazine C4H9N2S 116 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH2+]=C1NCCCS1 PQXQEOIFIUJLIE-UHFFFAOYSA-O InChI=1S/C4H8N2S/c5-4-6-2-1-3-7-4/h1-3H2,(H2,5,6)/p+1 ADT cpd22247 MNXM130634 Ag2SO4(aq) Ag2SO4(aq) null 311.798 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)[O-].[Ag].[Ag] InChI=1S/Ag2.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/CRV:;;5.6 AG2SO4 cpd22248 MNXM15784 ala-gly-ala-gly ala-gly-ala-gly C10H18N4O5 274 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(N[C@H](C(=O)NCC(=O)[O-])C)CNC(=O)[C@@H]([NH3+])C VWEWCZSUWOEEFM-WDSKDSINSA-N InChI=1S/C10H18N4O5/c1-5(11)9(18)12-3-7(15)14-6(2)10(19)13-4-8(16)17/h5-6H,3-4,11H2,1-2H3,(H,12,18)(H,13,19)(H,14,15)(H,16,17)/t5-,6-/m0/s1 ALA-GLY-ALA-GLY cpd22249 MNXM89576 ALA-tRNAs ALA-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379729;379731 29170;10672;15166 C01635 trnaala ALA-tRNAs cpd22250 MNXM491474 an alcohol group an alcohol group null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd22251 MNXM491175 ALGINATE ALGINATE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1O)O)O* cpd22252 MNXM40840 allolactose allolactose C12H22O11 342 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC[C@H]2O[CH](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O DLRVVLDZNNYCBX-VDGMBKLFSA-N HMDB38489 36229 InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12-/m1/s1 ALLOLACTOSE cpd22253 MNXM40871 allylthiourea allylthiourea C4H8N2S 116 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NC(=S)NCC=C HTKFORQRBXIQHD-UHFFFAOYSA-N 74079 InChI=1S/C4H8N2S/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7) ALLYLTHIOUREA cpd22254 MNXM11906 alpha-aminophenyl glyoxylate alpha-aminophenyl glyoxylate C8H6NO3 165 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(=O)c1ccccc1N MQMWPBBDMIYYMI-UHFFFAOYSA-M 82904;83716 InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)/p-1 C21155 ALPHA-AMINOPHENYL-GLYOXYLATE cpd22255 MNXM22490 DFA I DFA I C12H20O10 324 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1OC2([C@H]([CH]1O)O)COC1(CO2)O[C@@H]([CH]([C@@H]1O)O)CO DKOQIDXJOZQKIG-IWVYUFMMSA-N InChI=1S/C12H20O10/c13-1-5-7(15)9(17)11(21-5)3-20-12(4-19-11)10(18)8(16)6(2-14)22-12/h5-10,13-18H,1-4H2/t5-,6-,7?,8?,9+,10+,11?,12?/m1/s1 ALPHA-D-FRUCTOFURANOSE-BETA-D-FRUCTO cpd22256 MNXM491247 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O*)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O cpd22257 MNXM491274 ALPHA-D-GLUCOSYL-ETCETERA-ACYLGLYCEROL ALPHA-D-GLUCOSYL-ETCETERA-ACYLGLYCEROL null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@@H](OC(=O)*)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O cpd22258 MNXM491281 ALPHA-D-MANNOSYLCHITOBIO ALPHA-D-MANNOSYLCHITOBIO C102H168N2O22P2 1836 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OCC[CH](CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)NC(=O)C WFPHPSFEEKVIHM-VQAVKLEDSA-L InChI=1S/C102H170N2O22P2/c1-70(2)35-20-36-71(3)37-21-38-72(4)39-22-40-73(5)41-23-42-74(6)43-24-44-75(7)45-25-46-76(8)47-26-48-77(9)49-27-50-78(10)51-28-52-79(11)53-29-54-80(12)55-30-56-81(13)57-31-58-82(14)59-32-60-83(15)61-33-62-84(16)63-34-64-85(17)65-66-119-127(115,116)126-128(117,118)125-101-92(104-87(19)109)95(112)98(90(69-107)122-101)123-100-91(103-86(18)108)94(111)99(89(68-106)121-100)124-102-97(114)96(113)93(110)88(67-105)120-102/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,85,88-102,105-107,110-114H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-69H2,1-19H3,(H,103,108)(H,104,109)(H,115,116)(H,117,118)/p-2/b71-37+,72-39+,73-41-,74-43-,75-45-,76-47-,77-49-,78-51-,79-53-,80-55-,81-57-,82-59-,83-61-,84-63-/t85-,88+,89+,90+,91+,92+,93+,94+,95+,96-,97-,98+,99+,100-,101-,102-/m0/s1 cpd22259 MNXM22492 alpha-D-xylosyl-(1->6)-beta-D-glucosyl- (1->4)-beta-D-glucose alpha-D-xylosyl-(1->6)-beta-D-glucosyl- (1->4)-beta-D-glucose C17H30O15 474 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O BSCUNSVAACYEAI-CHIDMJEYSA-N InChI=1S/C17H30O15/c18-1-5-14(10(23)11(24)15(27)30-5)32-17-13(26)9(22)8(21)6(31-17)3-29-16-12(25)7(20)4(19)2-28-16/h4-27H,1-3H2/t4-,5-,6-,7+,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1 ALPHA-D-XYLOSYL-1-6-BETA-D-GLUCOS cpd22260 MNXM491361 alpha-methyldopamine alpha-methyldopamine C9H14NO2 167 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Oc1ccc(cc1O)C[CH]([NH3+])C KSRGADMGIRTXAF-UHFFFAOYSA-O HMDB60807 InChI=1S/C9H13NO2/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4,10H2,1H3/p+1 ALPHA-METHYLDOPAMINE cpd22261 MNXM89504 2-methylmethionine 2-methylmethionine C6H13NO2S 163 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@]([NH3+])(CCSC)C ZYVMPHJZWXIFDQ-LURJTMIESA-N InChI=1S/C6H13NO2S/c1-6(7,5(8)9)3-4-10-2/h3-4,7H2,1-2H3,(H,8,9)/t6-/m0/s1 ALPHA-METHYLMETHIONINE cpd22262 MNXM89505 alpha-methyltryptophan alpha-methyltryptophan C12H14N2O2 218 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@](Cc1c[nH]c2c1cccc2)([NH3+])C ZTTWHZHBPDYSQB-UHFFFAOYSA-N InChI=1S/C12H14N2O2/c1-12(13,11(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,14H,6,13H2,1H3,(H,15,16) ALPHA-METHYLTRYPTOPHAN cpd22263 MNXM491368 alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-galactosaminyl-R alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-galactosaminyl-R null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H]([C@@H]2NC(=O)C)O*)[C@@H]([C@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-])O cpd22264 MNXM491367 alpha-N-acetylneuraminyl-(2->3)-beta-D-galactose-(1->3)-(alpha-N-acetylneuraminyl-(2->6))-N-acetyl-D-galactosaminyl-R alpha-N-acetylneuraminyl-(2->3)-beta-D-galactose-(1->3)-(alpha-N-acetylneuraminyl-(2->6))-N-acetyl-D-galactosaminyl-R null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](CO[C@@]2(C[C@H](O)[C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-])[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-])O)O cpd22265 MNXM89509 alpha-naphthyl acetate alpha-naphthyl acetate C12H10O2 186 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)Oc1cccc2c1cccc2 VGKONPUVOVVNSU-UHFFFAOYSA-N InChI=1S/C12H10O2/c1-9(13)14-12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,1H3 ALPHA-NAPHTHYL-ACETATE cpd22266 MNXM491409 ALPHA-SIALYL-GROUPS ALPHA-SIALYL-GROUPS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd22267 MNXM40919 alpha,beta-trehalose alpha,beta-trehalose C12H22O11 342 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O HDTRYLNUVZCQOY-BTLHAWITSA-N HMDB29880 39244 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12+/m1/s1 ALPHABETA-TREHALOSE cpd22268 MNXM491412 ALPHA_ACETYLGLUCOSAMINIDES ALPHA_ACETYLGLUCOSAMINIDES null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O cpd22269 MNXM41803 amino-group amino-group CH3N 29.041 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 46882;29336;44516 AMINO-GROUP cpd22270 MNXM41821 2-amino-4-hydroxy-6-trihydroxypropyldihydropteridin-P3 2-amino-4-hydroxy-6-trihydroxypropyldihydropteridin-P3 C9H16N5O13P3 497 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[CH]([CH]([CH]1CNc2c(N1)c(=O)nc([nH]2)N)O)COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-] AHARDFRAPCZVIP-UHFFFAOYSA-K InChI=1S/C9H18N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,8,11,15-17H,1-2H2,(H,21,22)(H,23,24)(H3,10,13,14)(H2,18,19,20)/p-3 AMINO-HYDROXY-OHPROPYL_DIHYDROPTERIDIN cpd22271 MNXM10691 AMINOMETHYLDIHYDROLIPOYL-GCVH AMINOMETHYLDIHYDROLIPOYL-GCVH null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CCCCNC(=O)CCCC[CH](CCSC[NH3+])S AMINOMETHYLDIHYDROLIPOYL-GCVH cpd22272 MNXM14 AMP group AMP group C10H12N5O7P 345.208 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null UDMBCSSLTHHNCD-KQYNXXCUSA-L HMDB00045 109275;159448;164121;389620;76577 16027;12056;13234;13235;13736;13740;22242;22245;2356;40510;40726;40786;40826;47222;40721;456215 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1 C00020 amp AMP;AMP-GROUP cpd22273 MNXM491464 AMP-N-epsilon-(N-alpha-acetyl lysine methyl ester) 5-phosphoramidate AMP-N-epsilon-(N-alpha-acetyl lysine methyl ester) 5-phosphoramidate C18H28N7O9P 517 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]CCCC[C@H](C(=O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c[nH]c2c1ncnc2N)[O-])NC(=O)C InChI=1S/C18H29N7O9P/c1-9(26)24-10(4-2-3-5-19)18(29)34-35(30,31)32-6-11-13(27)14(28)17(33-11)25-8-23-12-15(20)21-7-22-16(12)25/h7-8,10-11,13-14,17,23,27-28H,2-6,19H2,1H3,(H,24,26)(H,30,31)(H2,20,21,22)/t10-,11-,13-,14-,17-/m1/s1/CRV:25.4 cpd22274 MNXM41964 AMP-Mor AMP-Mor C14H20N6O7P 416 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(N2CCOCC2)[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N XXDDQPLHHUHJOU-IDTAVKCVSA-M 131578 InChI=1S/C14H21N6O7P/c15-12-9-13(17-6-16-12)20(7-18-9)14-11(22)10(21)8(27-14)5-26-28(23,24)19-1-3-25-4-2-19/h6-8,10-11,14,21-22H,1-5H2,(H,23,24)(H2,15,16,17)/p-1/t8-,10-,11-,14-/m1/s1 AMP-MOR cpd22275 MNXM491479 an Nalpha-acetylated amino acid an Nalpha-acetylated amino acid null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd22276 MNXM5061 ANILIDE ANILIDE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)Nc1ccccc1 13248 C01402 ANILIDE cpd22277 MNXM5624 ANTHOCYANIDIN-3-O-D-GLUCOSIDE ANTHOCYANIDIN-3-O-D-GLUCOSIDE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](Oc2cc3c([O-])cc(=[O+])cc3oc2c2cc(*)c(c(c2)*)O)[C@@H]([C@H]([C@@H]1O)O)O 16307;13840;22571;2754 C15539 Anthocyanidin-3-O-beta-D-glucosides cpd22278 MNXM491529 AP-Site-Created AP-Site-Created null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O*)[O-])O)O)[O-] cpd22279 MNXM10726 APO-CITRATE-LYASE APO-CITRATE-LYASE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null APO-CITRATE-LYASE cpd22280 MNXM148907 APO-ENTB APO-ENTB null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Apo-EntB cpd22281 MNXM90751 ARG-tRNAs ARG-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379704;379727 29171;10673;15167 C01636 trnaarg ARG-tRNAs cpd22282 MNXM42569 arginine-methyl-ester arginine-methyl-ester C7H18N4O2 188 ModelSEED 2 1 0 null 0 10000000 10000000 null null null COC(=O)[CH](CCCNC(=[NH2+])N)[NH3+] ZDLDXNCMJBOYJV-UHFFFAOYSA-P InChI=1S/C7H16N4O2/c1-13-6(12)5(8)3-2-4-11-7(9)10/h5H,2-4,8H2,1H3,(H4,9,10,11)/p+2 ARGININE-METHYL-ESTER cpd22283 MNXM42650 As+5 As+5 As 75 ModelSEED 5 1 0 null 0 10000000 10000000 null null null [AsH3+5] HAYXDMNJJFVXCI-UHFFFAOYSA-N 35829 InChI=1S/As/q+5 C20296 AS+5 cpd22284 MNXM90665 ASN-tRNAs ASN-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379699;379722 29172;10674;15168 C01637 trnaasn ASN-tRNAs cpd22285 MNXM42807 asolectin asolectin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null ASOLECTIN cpd22286 MNXM90752 ASP-tRNAs ASP-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379711;379715 29186;10675;15169 C01638 trnaasp ASP-tRNAs cpd22287 MNXM16182 ASPARTYL-ASX-TRNAS ASPARTYL-ASX-TRNAS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null ASPARTYL-ASX-TRNAS cpd22288 MNXM88203 ASX-tRNAs ASX-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 15172 ASX-tRNAs cpd22289 MNXM15447 Accep-Xyloglucan-With-Xyloglucanyl-Segs Accep-Xyloglucan-With-Xyloglucanyl-Segs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Accep-Xyloglucan-With-Xyloglucanyl-Segs cpd22290 MNXM8975 Acceptor Acceptor null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 5359011 C00028 Acceptor cpd22291 MNXM15452 Acceptor-Xyloglucans Acceptor-Xyloglucans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Acceptor-Xyloglucans cpd22292 MNXM15453 Acetan Acetan null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](COC(=O)C)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O[C@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]2O)O)O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)O)O)O)O[C@@H]2[C@@H](COC(=O)C)O[C@@H]([C@@H]([C@H]2O)O)O*)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)O*)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)O Acetan cpd22293 MNXM7014 Acetic-Esters Acetic-Esters null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC(=O)C Acetic-Esters cpd22294 MNXM491028 Acetylated-histones Acetylated-histones null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd22295 MNXM8243 Acetylxylan Acetylxylan null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1CO[C@H]([C@@H](*1O)O)O[C@@H]1CO[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)O[C@@H]1CO[C@H]([C@@H]([C@H]1OC(=O)C)O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)OC(=O)C)O* 134431 Acetylxylan cpd22296 MNXM491038 Acids Acids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)* cpd22297 MNXM491055 Actinorhodin-Intermediate-1 Actinorhodin-Intermediate-1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd22298 MNXM10571 Actinorhodin-Intermediate-2 Actinorhodin-Intermediate-2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Actinorhodin-Intermediate-2 cpd22299 MNXM10572 Actinorhodin-Intermediate-3 Actinorhodin-Intermediate-3 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Actinorhodin-Intermediate-3 cpd22300 MNXM15668 Activated-Complement-C1s Activated-Complement-C1s null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Activated-Complement-C1s cpd22301 MNXM15669 Activated-Factor-B Activated-Factor-B null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Activated-Factor-B cpd22302 MNXM166879 Activated-Protein-C Activated-Protein-C null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Activated-Protein-C cpd22303 MNXM10576 Activated-tRNA Activated-tRNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C02342 Activated-tRNA cpd22304 MNXM15694 Active-Clotting-Enzyme Active-Clotting-Enzyme null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Active-Clotting-Enzyme cpd22305 MNXM491064 Acyl-L-Lysines Acyl-L-Lysines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)NCCCC[C@@H](C(=O)[O-])[NH3+] cpd22306 MNXM491065 Acyl-Phosphates Acyl-Phosphates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)OP(=O)([O-])[O-] cpd22307 MNXM491062 Acyl-homoserine-lactones Acyl-homoserine-lactones null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)N[C@H]1CCOC1=O cpd22308 MNXM491063 Acyl-homoserines Acyl-homoserines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](NC(=O)*)CCO cpd22309 MNXM491066 Acyl-protein-thioesters Acyl-protein-thioesters null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)COP(=O)(OCC([C@H](C(=O)NCCC(=O)NCCSC(=O)*)O)(C)C)[O-] cpd22310 MNXM491069 Acylcholines Acylcholines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)OCC[N+](C)(C)C cpd22311 MNXM15721 Adenine57-Adenine58-tRNAs Adenine57-Adenine58-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O[C@@H]2[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]2O)n2cnc3c2ncnc3N)[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N)[O-] Adenine57-Adenine58-tRNAs cpd22312 MNXM8251 Adenylated-ThiS-Proteins Adenylated-ThiS-Proteins C14H19N7O9PR 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Adenylated-ThiS-Proteins cpd22313 MNXM491083 Adenylyl-glutamine-synthases Adenylyl-glutamine-synthases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd22314 MNXM15759 Aerobacter-Polysaccharides Aerobacter-Polysaccharides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H]([C@H]2O[C@@H]2O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@H]2O)O)O)O[C@@H]2[C@@H](O)[C@@H](C*)O[C@@H]([C@@H]2O)CO)O[C@@H]([C@@H]1O)CO Aerobacter-Polysaccharides cpd22315 MNXM491121 Agaroses Agaroses null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@H]3CO[C@@H]2[C@@H]([C@@H](O3)O*)O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H]2CO[C@H]([C@@H]1O)[C@@H]2O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O*)O)O cpd22316 MNXM7033 Aggrecan Aggrecan null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Aggrecan cpd22317 MNXM15777 Aggrecan-Cleavage-products Aggrecan-Cleavage-products null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Aggrecan-Cleavage-products cpd22318 MNXM491162 Alcohols Alcohols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O cpd22319 MNXM491164 Aldehydes Aldehydes null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C=O cpd22320 MNXM15794 Aldehydes-Or-Ketones Aldehydes-Or-Ketones null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Aldehydes-Or-Ketones cpd22321 MNXM491165 Alditols Alditols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH](O)* cpd22322 MNXM40615 Aldonic-Acids Aldonic-Acids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](O)* RBNPOMFGQQGHHO-UHFFFAOYSA-M 22299;22301;71671 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/p-1 Aldonic-Acids cpd22323 MNXM491171 Aldoses Aldoses null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[CH](C=O)O cpd22324 MNXM491177 Aliphatic-Aldoximes Aliphatic-Aldoximes null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null */C=N/O cpd22325 MNXM10622 Aliphatic-Alpha-Omega-Diamines Aliphatic-Alpha-Omega-Diamines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Aliphatic-Alpha-Omega-Diamines cpd22326 MNXM491178 Aliphatic-Amides Aliphatic-Amides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)* cpd22327 MNXM491179 Aliphatic-Amines Aliphatic-Amines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[NH3+] cpd22328 MNXM166925 Aliphatic-N-Acetyl-Diamines Aliphatic-N-Acetyl-Diamines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Aliphatic-N-Acetyl-Diamines cpd22329 MNXM491180 Aliphatic-Nitriles Aliphatic-Nitriles null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C#N cpd22330 MNXM15801 Aliphatic-Omega-Amino-Aldehydes Aliphatic-Omega-Amino-Aldehydes null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Aliphatic-Omega-Amino-Aldehydes cpd22331 MNXM10623 Aliphatic-S-hydroxynitriles Aliphatic-S-hydroxynitriles null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[C@@H](C#N)O Aliphatic-S-hydroxynitriles cpd22332 MNXM15797 Aliphatic-aldehydes-or-ketones Aliphatic-aldehydes-or-ketones null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Aliphatic-aldehydes-or-ketones cpd22333 MNXM15802 Alk-2-enals Alk-2-enals null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null */C=C/C=O C15597 Alk-2-enals cpd22334 MNXM491185 Alkanes Alkanes null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C cpd22335 MNXM491186 Alkanesulfonates Alkanesulfonates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CS(=O)(=O)[O-] cpd22336 MNXM7047 Alkenyl-Thiohydroximate-O-Sulfates Alkenyl-Thiohydroximate-O-Sulfates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C*/C(=N\OS(=O)(=O)[O-])/[S-] Alkenyl-Thiohydroximate-O-Sulfates cpd22337 MNXM491193 Alkyl-Hydro-Peroxides Alkyl-Hydro-Peroxides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OO cpd22338 MNXM491194 Alkyl-Sulfenates Alkyl-Sulfenates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CSO cpd22339 MNXM491195 Alkyl-Thiols Alkyl-Thiols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *S cpd22340 MNXM491190 Alkyl-acetyl-glycero-phosphocholines Alkyl-acetyl-glycero-phosphocholines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@@H](OC(=O)C)COP(=O)(OCC[N+](C)(C)C)[O-] cpd22341 MNXM491191 Alkyl-acyl-gly-P-EtOH-amines Alkyl-acyl-gly-P-EtOH-amines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@@H](OC(=O)*)COP(=O)(OCC[NH3+])[O-] cpd22342 MNXM491192 Alkyl-enyl-acyl-gly-P-EtOH-amines Alkyl-enyl-acyl-gly-P-EtOH-amines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null */C=C/OC[C@@H](OC(=O)*)COP(=O)(OCC[NH3+])[O-] cpd22343 MNXM6159 Alkylamines Alkylamines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[NH3+] 22331 cpd22344 MNXM97903 Alkylated-Bases Alkylated-Bases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Alkylated-Bases cpd22345 MNXM491197 Alkylated-DNAs Alkylated-DNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(O*)[O-])*)[O-])*)[O-] cpd22346 MNXM42009 All-Amines All-Amines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[N+](*)(*)* 32952;13814;22474;2641 C00706 All-Amines cpd22347 MNXM491199 All-Folates All-Folates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd22348 MNXM491204 All-tRNAs All-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd22349 MNXM97447 All-trans-3-hydroxyretinal-RBPs All-trans-3-hydroxyretinal-RBPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null All-trans-3-hydroxyretinal-RBPs cpd22350 MNXM97448 All-trans-3-hydroxyretinol-RBPs All-trans-3-hydroxyretinol-RBPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null All-trans-3-hydroxyretinol-RBPs cpd22351 MNXM491203 All-trans-Retinyl-Esters All-trans-Retinyl-Esters null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C cpd22352 MNXM97206 All-trans-retinal-RALBPs All-trans-retinal-RALBPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null All-trans-retinal-RALBPs cpd22353 MNXM491221 Alpha-Amino-Acids Alpha-Amino-Acids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]([NH3+])* cpd22354 MNXM41032 Alpha-D-Galactosides Alpha-D-Galactosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O 46953 Alpha-D-Galactosides cpd22355 MNXM491272 Alpha-D-Glucans Alpha-D-Glucans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O*)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O*)O)O cpd22356 MNXM491275 Alpha-D-Glucuronides Alpha-D-Glucuronides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O cpd22357 MNXM3535 Alpha-D-Mannosides Alpha-D-Mannosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O 27535;10262;22405 C02603 Alpha-D-Mannosides cpd22358 MNXM3213 Alpha-D-aldose-1-phosphates Alpha-D-aldose-1-phosphates C6H11O9P 260 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)([O-])[O-])[CH]([CH]([CH]1O)O)O HXXFSFRBOHSIMQ-ZOSDKUOISA-L InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3?,4?,5?,6-/m1/s1 C00991 Alpha-D-aldose-1-phosphates cpd22359 MNXM15915 Alpha-Glycosylated-Hydroxymethyl-DNAs Alpha-Glycosylated-Hydroxymethyl-DNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OCc2cn([C@H]3C[C@@H]([C@H](O3)COP(=O)(O*)[O-])OP(=O)(O*)[O-])c(=O)nc2N)[C@@H]([C@H]([C@@H]1O)O)O Alpha-Glycosylated-Hydroxymethyl-DNAs cpd22360 MNXM2970 Alpha-Hexose-1-Phosphates Alpha-Hexose-1-Phosphates C6H11O9P 260 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[CH]1O[C@H](OP(=O)([O-])[O-])[CH]([CH]([CH]1O)O)O 16326;10255;12326;22398;57734 C01171 Alpha-Hexose-1-Phosphates cpd22361 MNXM491352 Alpha-L-Rhamnosides Alpha-L-Rhamnosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O cpd22362 MNXM10667 Alpha-hydroxyphytoceramides Alpha-hydroxyphytoceramides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC[C@H]([C@H]([C@@H](NC(=O)[C@@H](O)*)CO)O)O C21020 Alpha-hydroxyphytoceramides cpd22363 MNXM15936 Alpha-linolenoyl-groups Alpha-linolenoyl-groups null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)* Alpha-linolenoyl-groups cpd22364 MNXM41609 Alpha-omega-dicarboxylates Alpha-omega-dicarboxylates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)*C(=O)[O-] 28383;10197;13780;22361 Alpha-omega-dicarboxylates cpd22365 MNXM41585 Alpha-selinene Alpha-selinene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CCCC2([CH]1C[CH](CC2)C(=C)C)C OZQAPQSEYFAMCY-QLFBSQMISA-N HMDB35810 59961 InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14+,15-/m1/s1 Alpha-selinene cpd22366 MNXM722888 Alpha-tubulins Alpha-tubulins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB62441;HMDB62445;HMDB62448;HMDB62475;HMDB62476;HMDB62495 C01392 CE5853 Alpha-tubulins cpd22367 MNXM15973 Alternans Alternans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Alternans cpd22368 MNXM4466 Aminated-Amine-Donors Aminated-Amine-Donors null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH3+] Aminated-Amine-Donors cpd22369 MNXM1075 Amino-Acids-20 Amino-Acids-20 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([NH3+])* 83813 Amino-Acids-20 cpd22370 MNXM10688 Amino-Hydroxybenzoyl-Acps Amino-Hydroxybenzoyl-Acps null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Amino-Hydroxybenzoyl-Acps cpd22371 MNXM491439 AminoAcyl-tRNAs AminoAcyl-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd22372 MNXM16082 Angiotensinogens Angiotensinogens null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 2720 C02246 Angiotensinogens cpd22373 MNXM491515 Anthocyanidin-3-O-beta-D-glucosides Anthocyanidin-3-O-beta-D-glucosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC2=Cc3c(*)c(*)c(c(c3O[C+]2c2c(*)c(*)c(c(c2*)*)*)*)*)[C@@H]([C@H]([C@@H]1O)O)O cpd22374 MNXM491516 Anthocyanidin-malonyl-beta-D-glucosides Anthocyanidin-malonyl-beta-D-glucosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC(=O)OC[C@@H]1O[C@@H](OC2=Cc3c(*)c(*)c(c(c3O[C+]2c2c(*)c(*)c(c(c2*)*)*)*)*)[C@@H]([C@H]([C@@H]1O)O)O cpd22375 MNXM491517 Anthocyanidins Anthocyanidins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *c1c(c(*)c(c(c1*)*)*)[C+]1Oc2cc(*)c(c(c2C=C1*)*)* cpd22376 MNXM491518 Anthocyanin-3-O-beta-D-glucosides Anthocyanin-3-O-beta-D-glucosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC2=Cc3ccccc3O[C+]2c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H21O7/c22-11-16-17(23)18(24)19(25)21(28-16)27-15-10-13-8-4-5-9-14(13)26-20(15)12-6-2-1-3-7-12/h1-10,16-19,21-25H,11H2/q+1/t16-,17-,18+,19-,21-/m1/s1/CRV:26+1 cpd22377 MNXM491519 Anthocyanins Anthocyanins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc(cc1)[C+]1C=Cc2c(O1)cccc2 InChI=1S/C15H11O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H/q+1/CRV:16+1 cpd22378 MNXM491549 Apo-Aryl-Carrier-Proteins Apo-Aryl-Carrier-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd22379 MNXM16117 Apo-AsbD-Proteins Apo-AsbD-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Apo-AsbD-Proteins cpd22380 MNXM491550 Apo-GcvH Apo-GcvH null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd22381 MNXM16121 Apo-Propionyl-CoA-CO2-ligases Apo-Propionyl-CoA-CO2-ligases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C04763 Apo-Propionyl-CoA-CO2-ligases cpd22382 MNXM97904 Apo-Rhodopsin-Rh1 Apo-Rhodopsin-Rh1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Apo-Rhodopsin-Rh1 cpd22383 MNXM167074 Apocytochromes-c Apocytochromes-c null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Apocytochromes-c cpd22384 MNXM10730 Aporhodopsins Aporhodopsins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Aporhodopsins cpd22385 MNXM10731 App-his-tRNAs App-his-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null App-his-tRNAs cpd22386 MNXM16132 Arabinogalactan Arabinogalactan null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 27569;22594;2796 C00569 cpd22387 MNXM10734 Arabinoxylan Arabinoxylan null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@@H](OC[C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O*)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)O* 28427;22602;2797 C01889 Arabinoxylan cpd22388 MNXM8318 Arachidoyl-ACPs Arachidoyl-ACPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Arachidoyl-ACPs cpd22389 MNXM16141 Aralkylamines Aralkylamines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Aralkylamines cpd22390 MNXM16144 Archaeal-Flagellins Archaeal-Flagellins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Archaeal-Flagellins cpd22391 MNXM16145 Archaeal-Preflagellins Archaeal-Preflagellins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Archaeal-Preflagellins cpd22392 MNXM96125 Aromatic-Acid Aromatic-Acid null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)* 33859;13817;13821;2830;91007 Aromatic-Acid cpd22393 MNXM491600 Aromatic-Amino-Acids Aromatic-Amino-Acids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]([NH3+])* cpd22394 MNXM491601 Aromatic-Oxoacids Aromatic-Oxoacids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)C(=O)[O-] cpd22395 MNXM42616 Aromatic-Primary-Alcohols Aromatic-Primary-Alcohols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O 33857;13823;22628;2838 Aromatic-Primary-Alcohols cpd22396 MNXM96250 Aromatic-S-hydroxynitriles Aromatic-S-hydroxynitriles null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[C@@H](C#N)O Aromatic-S-hydroxynitriles cpd22397 MNXM16157 Aromatic-amino-acid-esters Aromatic-amino-acid-esters null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Aromatic-amino-acid-esters cpd22398 MNXM491612 Aryl-Alcohol Aryl-Alcohol null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O cpd22399 MNXM5058 Aryl-Aldehyde Aryl-Aldehyde null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C=O 33855;13819;22621;2832;87908 Aryl-Aldehyde cpd22400 MNXM491613 Aryl-Amines Aryl-Amines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *c1c(*)c(*)c(c(c1*)N)* cpd22401 MNXM7084 Aryl-Dialkyl-Phosphate Aryl-Dialkyl-Phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(Oc1ccccc1)O* 37558;13249;22642;2859 C03254 Aryl-Dialkyl-Phosphate cpd22402 MNXM491614 Aryl-Sulfate Aryl-Sulfate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OS(=O)(=O)[O-] cpd22403 MNXM167014 Aryl-beta-D-Glucosides Aryl-beta-D-Glucosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1O)O)O 28749;13824;22641;2858 Aryl-beta-D-Glucosides cpd22404 MNXM16169 Aryl-sulfates Aryl-sulfates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *c1c(OS(=O)(=O)[O-])c(*)c(c(c1*)*)* 37919;13216;13826;22643;2860 Aryl-sulfates cpd22405 MNXM491615 Arylalkylamines Arylalkylamines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH3+] cpd22406 MNXM491698 B-D-Gal-14-B-D-NAcGln-Glglycopeptides B-D-Gal-14-B-D-NAcGln-Glglycopeptides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O*)[C@@H]([C@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)NC(=O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)NC(=O)C cpd22407 MNXM102948 b-dgal-HEX-1:5 b-dgal-HEX-1:5 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null B-DGAL-HEX-1:5 cpd22408 MNXM102949 b-dglc-HEX-1:5 b-dglc-HEX-1:5 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null B-DGLC-HEX-1:5 cpd22409 MNXM102951 b-dman-HEX-1:5 b-dman-HEX-1:5 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null B-DMAN-HEX-1:5 cpd22410 MNXM102952 b-dxyl-PEN-1:5 b-dxyl-PEN-1:5 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null B-DXYL-PEN-1:5 cpd22411 MNXM102953 b-lgal-HEX-1:5 b-lgal-HEX-1:5 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null B-LGAL-HEX-1:5 cpd22412 MNXM723344 2-methoxy-4-amino-5-hydroxymethylpyrimidine 2-methoxy-4-amino-5-hydroxymethylpyrimidine C6H9N3O2 155 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ncc(c(n1)N)CO BEFVKJWCQGTMNQ-UHFFFAOYSA-P InChI=1S/C6H8N3O2/c1-11-6-8-2-4(3-10)5(7)9-6/h2,10H,3H2,1H3,(H-,7,8,9)/q-1/p+2 cpd22413 MNXM37890 barbital barbital C8H12N2O3 184 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC1(CC)C(=O)NC(=O)NC1=O FTOAOBMCPZCFFF-UHFFFAOYSA-N 31252;102256 InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13) BARBITAL cpd22414 MNXM43344 BAS 978 BAS 978 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null BAS-978 cpd22415 MNXM10775 BCAA-dehydrogenase-2MB-DH-lipoyl BCAA-dehydrogenase-2MB-DH-lipoyl C13H23O2RS2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[C@H](C(=O)C*)CCCCNC(=O)CCCC[CH](CCSC(=O)[CH](CC)C)S BCAA-dehydrogenase-2MB-DH-lipoyl cpd22416 MNXM10776 BCAA-dehydrogenase-2MP-DH-lipoyl BCAA-dehydrogenase-2MP-DH-lipoyl C12H21O2RS2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CC(=O)[C@H](CCCCNC(=O)CCCC[CH](CCSC(=O)C(C)C)S)N* BCAA-dehydrogenase-2MP-DH-lipoyl cpd22417 MNXM10777 BCAA-dehydrogenase-3MB-DH-lipoyl BCAA-dehydrogenase-3MB-DH-lipoyl C13H23O2RS2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[C@H](C(=O)C*)CCCCNC(=O)CCCC[C@H](CCSC(=O)CC(C)C)S BCAA-dehydrogenase-3MB-DH-lipoyl cpd22418 MNXM7100 BCAA-dehydrogenase-DH-lipoyl BCAA-dehydrogenase-DH-lipoyl C8H15ORS2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null SCC[CH](CCCCC(=O)NCCCC[C@@H](C(=O)C*)N*)S BCAA-dehydrogenase-DH-lipoyl cpd22419 MNXM7101 BCAA-dehydrogenase-lipoyl BCAA-dehydrogenase-lipoyl C8H13ORS2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CC(=O)[C@H](CCCCNC(=O)CCCC[C@H]1CCSS1)N* BCAA-dehydrogenase-lipoyl cpd22420 MNXM10778 BCCP-biotin-monomers BCCP-biotin-monomers null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null BCCP-biotin-monomers cpd22421 MNXM8326 BCCP-dimers BCCP-dimers null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null BCCP-dimers cpd22422 MNXM16230 BCCP-monomers BCCP-monomers null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null BCCP-monomers cpd22423 MNXM496761 BS BS C6H5O3S 158 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)c1ccccc1 InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)/CRV:10.6 cpd22424 MNXM89518 beta-alanine-methyl-ester beta-alanine-methyl-ester C4H10NO2 103 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COC(=O)CC[NH3+] UZCXPYDBYUEZCV-UHFFFAOYSA-O InChI=1S/C4H9NO2/c1-7-4(6)2-3-5/h2-3,5H2,1H3/p+1 BETA-ALANINE-METHYL-ESTER cpd22425 MNXM491874 BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O*)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)NC(=O)C cpd22426 MNXM162819 beta-glucose-1,6-diphosphate beta-glucose-1,6-diphosphate C6H10O12P2 340 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[CH]([C@@H]([C@H]1O)O)OP(=O)([O-])[O-] RWHOZGRAXYWRNX-GASJEMHNSA-J InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/p-4/t2-,3-,4+,5-,6?/m1/s1 GLUCOSE-16-DIPHOSPHATE cpd22427 MNXM483663 3-beta-hydroxyandrost-5-en-17-one 3-sulfate 3-beta-hydroxyandrost-5-en-17-one 3-sulfate C19H29O5S 370 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)[O-] InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)/t12?,13-,14-,15-,16-,18-,19-/m0/s1/CRV:25.6 cpd22428 MNXM89528 beta-kojibiose beta-kojibiose C12H22O11 342 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O HIWPGCMGAMJNRG-LIZSDCNHSA-N InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 BETA-KOJIBIOSE cpd22429 MNXM16334 beta-L-arabinopyranose beta-L-arabinopyranose C5H10O5 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CO[C@@H]([C@@H]([C@H]1O)O)O SRBFZHDQGSBBOR-KLVWXMOXSA-N 40886 InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m0/s1 C02479 BETA-L-ARABINOSE cpd22430 MNXM161109 sodium borohydride sodium borohydride null 37.834 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [BH3-].[Na] YOQDYZUWIQVZSF-UHFFFAOYSA-N 50985 InChI=1S/BH4.Na/h1H4;/q-1;+1 BH4NA cpd22431 MNXM13857 1,6-kestotetraose 1,6-kestotetraose C24H42O21 666 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@]2(CO[C@]3(CO)O[C@@H]([C@H]([C@@H]3O)O)CO)O[C@@H]([C@H]([C@@H]2O)O)CO[C@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O MMYFQTWHKPSUDE-DLQNOBSRSA-N 64835 InChI=1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(7-40-23(6-29)19(37)14(32)10(3-27)43-23)20(38)15(33)11(44-24)4-39-22(5-28)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18+,19+,20+,21-,22-,23-,24+/m1/s1 BIFURCOSE cpd22432 MNXM722791 bio-5'-AMP bio-5'-AMP C20H27N7O9PS 573 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1N[C@@H]2[C@H](N1)[C@@H](SC2)CCCCC(=O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-] UTQCSTJVMLODHM-RHCAYAJFSA-N InChI=1S/C20H28N7O9PS/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(35-19)5-34-37(32,33)36-12(28)4-2-1-3-11-13-9(6-38-11)25-20(31)26-13/h7-11,13,15-16,19,29-30H,1-6H2,(H,32,33)(H2,21,22,23)(H2,25,26,31)/t9-,10+,11-,13-,15+,16+,19+/m0/s1 btamp cpd22433 MNXM723641 BIOPTERIN BIOPTERIN C9H13N5O3 239 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH]([CH](C1=Nc2c(NC1)nc([nH]c2=O)N)O)O FEMXZDUTFRTWPE-UHFFFAOYSA-O InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/p+1 cpd22434 MNXM152882 borohydride borohydride H4B 15 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [BH3-] CROBTXVXNQNKKO-UHFFFAOYSA-N 30157 InChI=1S/BH4/h1H4/q-1 BOROHYDRIDE cpd22435 MNXM44702 Brij 97 Brij 97 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null BRIJ97 cpd22436 MNXM10833 bromoacetate bromoacetate C2H2BrO2 139 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CBr KDPAWGWELVVRCH-UHFFFAOYSA-M InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1 BROMOACETATE cpd22437 MNXM9135 t-butyl hydroperoxide t-butyl hydroperoxide C4H10O2 90 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OOC(C)(C)C CIHOLLKRGTVIJN-UHFFFAOYSA-N 64090 InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3 BUTYL-HYDROPEROXIDE cpd22438 MNXM10837 butanamide butanamide C4H9NO 87 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCC(=O)N DNSISZSEWVHGLH-UHFFFAOYSA-N HMDB33870 50724;22964;41114 InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6) BUTYRAMIDE cpd22439 MNXM65016 Bases Bases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 18282;13873;25598;2995 C00701 Bases cpd22440 MNXM5634 Basic-Amino-Acids Basic-Amino-Acids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Basic-Amino-Acids cpd22441 MNXM10779 Behenoyl-ACPs Behenoyl-ACPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Behenoyl-ACPs cpd22442 MNXM16233 Benzenediols Benzenediols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 33570;22705;22711 Benzenediols cpd22443 MNXM2102 Benzoin Benzoin C14H12O2 212 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH](C(=O)c1ccccc1)c1ccccc1 ISAOCJYIOMOJEB-UHFFFAOYSA-N HMDB32039 17682;13880;22724;3031 InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H C01408 Benzoin cpd22444 MNXM16238 Benzosemiquinones Benzosemiquinones null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 22730 Benzosemiquinones cpd22445 MNXM491828 Beta-3-hydroxybutyryl-ACPs Beta-3-hydroxybutyryl-ACPs C15H28N2O9PRS 10000000 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null cpd22446 MNXM43810 Beta-D-Fructofuranosides Beta-D-Fructofuranosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@]([C@H]([C@@H]1O)O)(O*)CO 10370 C03437 Beta-D-Fructofuranosides cpd22447 MNXM491863 Beta-D-Galactosides Beta-D-Galactosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O cpd22448 MNXM10798 Beta-D-Glucans Beta-D-Glucans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 28793;10394;22793 C00551 Beta-D-Glucans cpd22449 MNXM491955 Beta-D-Glucuronides Beta-D-Glucuronides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O cpd22450 MNXM7125 Beta-D-Mannosides Beta-D-Mannosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O 27507;10407;22808 C02478 Beta-D-Mannosides cpd22451 MNXM491857 Beta-D-fucosides Beta-D-fucosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O cpd22452 MNXM16304 Beta-D-glucan-w-C-3-substitution Beta-D-glucan-w-C-3-substitution null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H]([C@@H]2O)O*)[C@@H]([C@H]([C@@H]1O*)O*)O Beta-D-glucan-w-C-3-substitution cpd22453 MNXM16307 Beta-D-glucosides Beta-D-glucosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O 22798;10400 C00963 Beta-D-glucosides cpd22454 MNXM97713 Beta-Galactofuranosides Beta-Galactofuranosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([CH]1O[C@H]([C@@H]([C@H]1O)O)O*)O Beta-Galactofuranosides cpd22455 MNXM16333 Beta-Glycosylated-Hydroxymethylated-DNAs Beta-Glycosylated-Hydroxymethylated-DNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OCc2cn([C@H]3C[C@@H]([C@H](O3)COP(=O)(O*)[O-])OP(=O)(O*)[O-])c(=O)nc2N)[C@@H]([C@H]([C@@H]1O)O)O Beta-Glycosylated-Hydroxymethylated-DNAs cpd22456 MNXM491984 Beta-L-Rhamnosides Beta-L-Rhamnosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O cpd22457 MNXM491982 Beta-L-arabinosides Beta-L-arabinosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1OC[C@@H]([C@@H]([C@H]1O)O)O cpd22458 MNXM10814 Beta-Lactams Beta-Lactams null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[CH]1[CH](*)N(C1=O)* 35627;10426;22845 C01866 Beta-Lactams cpd22459 MNXM491829 Beta-adrenergic-receptors Beta-adrenergic-receptors null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd22460 MNXM16266 Beta-adrenergic-receptors-P Beta-adrenergic-receptors-P null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Beta-adrenergic-receptors-P cpd22461 MNXM10790 Beta-amyloid-precursor-proteins Beta-amyloid-precursor-proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Beta-amyloid-precursor-proteins cpd22462 MNXM10792 Beta-cleaved-C-terminal-APP-Peptide Beta-cleaved-C-terminal-APP-Peptide null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Beta-cleaved-C-terminal-APP-Peptide cpd22463 MNXM10793 Beta-cleaved-soluble-APP Beta-cleaved-soluble-APP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Beta-cleaved-soluble-APP cpd22464 MNXM1958 Beta-phellandrene Beta-phellandrene C10H16 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC([CH]1CCC(=C)C=C1)C LFJQCDVYDGGFCH-UHFFFAOYSA-N HMDB36081 48741;546332 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3 C19818 Beta-phellandrene cpd22465 MNXM164603 Biotinylated-MadF-Proteins Biotinylated-MadF-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Biotinylated-MadF-Proteins cpd22466 MNXM492148 Bis-NAC-GLC-Man-Man-R Bis-NAC-GLC-Man-Man-R null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd22467 MNXM44484 Bleomycins Bleomycins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB14435 22907;584977 Bleomycins cpd22468 MNXM496719 Blood-Group-Substance-B Blood-Group-Substance-B null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd22469 MNXM496720 Blood-Group-SubstanceA Blood-Group-SubstanceA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd22470 MNXM10831 Branched-Unphos-Amylopectin-Tails Branched-Unphos-Amylopectin-Tails null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Branched-Unphos-Amylopectin-Tails cpd22471 MNXM16397 Branched-chain-2-keto-acid-deH-P Branched-chain-2-keto-acid-deH-P null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Branched-chain-2-keto-acid-deH-P cpd22472 MNXM16398 Branched-chain-2-keto-acid-deHase Branched-chain-2-keto-acid-deHase null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Branched-chain-2-keto-acid-deHase cpd22473 MNXM16399 Brassinolide-Sulfates Brassinolide-Sulfates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]([C@H]([CH]1CC[CH]2[C@]1(C)CC[CH]1[CH]2COC(=O)[C@@H]2[C@]1(C)C[C@@H](O*)[C@H](C2)O*)C)[C@@H]([C@H](C(C)C)C)O* Brassinolide-Sulfates cpd22474 MNXM65706 Bromide Bromide null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *Br 37141 Bromide cpd22475 MNXM97431 BtrI-Acyl-Carrier-Proteins BtrI-Acyl-Carrier-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null BtrI-Acyl-Carrier-Proteins cpd22476 MNXM114493 c-3-nonenal c-3-nonenal C9H16O 140 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C/CC=O YXEAENVLZOODMT-VOTSOKGWSA-N InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h6-7,9H,2-5,8H2,1H3/b7-6+ C-3-NONENAL cpd22477 MNXM16427 C-terminal-32-aminoacid-Peptides C-terminal-32-aminoacid-Peptides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C-terminal-32-aminoacid-Peptides cpd22478 MNXM16428 C-terminal-propeptides-of-procollagen C-terminal-propeptides-of-procollagen null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C-terminal-propeptides-of-procollagen cpd22479 MNXM496899 C19 skeleton C19 skeleton C19H23O4 316 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@@H](C5)CC4)CCC[C@]2(C)C(=O)O3 MHVYWTXXZIFXDT-DNJPMYJYSA-M InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/p-1/t11?,12-,13-,14-,17+,18+,19-/m1/s1 cpd22480 MNXM587429 N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanedioate- D-alanyl-D-alanine-diphosphoundecaprenol N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanedioate- D-alanyl-D-alanine-diphosphoundecaprenol C87H139N7O23P2 1715 ModelSEED -4 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](OP(=O)(OP(=O)(OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O[CH](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCC[C@@H](C(=O)[O-])[NH3+])CCC(=O)[O-])C)C)NC(=O)C QSVYTJPCVMYPIS-HDFHLOPTSA-J InChI=1S/C87H143N7O23P2/c1-56(2)29-18-30-57(3)31-19-32-58(4)33-20-34-59(5)35-21-36-60(6)37-22-38-61(7)39-23-40-62(8)41-24-42-63(9)43-25-44-64(10)45-26-46-65(11)47-27-48-66(12)53-54-113-118(109,110)117-119(111,112)116-87-77(92-71(17)96)79(78(99)75(55-95)115-87)114-70(16)82(102)89-68(14)81(101)93-74(51-52-76(97)98)84(104)94-73(50-28-49-72(88)86(107)108)83(103)90-67(13)80(100)91-69(15)85(105)106/h29,31,33,35,37,39,41,43,45,47,53,67-70,72-75,77-79,87,95,99H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-55,88H2,1-17H3,(H,89,102)(H,90,103)(H,91,100)(H,92,96)(H,93,101)(H,94,104)(H,97,98)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/p-4/b57-31+,58-33+,59-35+,60-37+,61-39+,62-41+,63-43+,64-45+,65-47+,66-53+/t67-,68+,69-,70?,72+,73-,74-,75-,77-,78-,79-,87?/m1/s1 cpd22481 MNXM10848 C2-Proteins C2-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C2-Proteins cpd22482 MNXM496901 C20 skeleton C20 skeleton C20H26O4 332 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]1[C@H]2[C@@]([C@H]3[C@]41CC(=C)[C@@H](C4)CC3)(C)CCC[C@@]2(C)C(=O)[O-] UJFQJDAESQJXTG-CXPKSCOWSA-L InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/p-2/t12?,13-,14+,15-,18-,19+,20-/m0/s1 cpd22483 MNXM10853 C2a-Proteins C2a-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C2a-Proteins cpd22484 MNXM10854 C2b-Proteins C2b-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C2b-Proteins cpd22485 MNXM97684 C34-Botryococcenes C34-Botryococcenes C34H58 466 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC(CC[CH](/C(=C\C[CH](C(=C)C)C)/C)C)(/C=C/[CH](CC[CH](C(=C)CC[CH](C(=C)C)C)C)C)C RTJNCOBGELQZOV-RGELNFILSA-N InChI=1S/C34H58/c1-14-34(13,24-22-33(12)32(11)20-18-29(8)26(4)5)23-21-27(6)15-16-30(9)31(10)19-17-28(7)25(2)3/h14,20-21,23,27-30,33H,1-2,4,10,15-19,22,24H2,3,5-9,11-13H3/b23-21+,32-20- C34-Botryococcenes cpd22486 MNXM16448 C3b-Proteins C3b-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C3b-Proteins cpd22487 MNXM16449 C3c-Proteins C3c-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C3c-Proteins cpd22488 MNXM16450 C3d-Proteins C3d-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C3d-Proteins cpd22489 MNXM1955 N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl- D-alanyl-D-alanine-diphosphoundecaprenol N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl- D-alanyl-D-alanine-diphosphoundecaprenol C86H140N7O21P2 1671 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCCC[NH3+])C)C)NC(=O)C SULOOAFLXMQJSF-OGDYFQGPSA-K 37738;13386;13387;27206;28916;7026;60032 InChI=1S/C86H143N7O21P2/c1-57(2)30-20-31-58(3)32-21-33-59(4)34-22-35-60(5)36-23-37-61(6)38-24-39-62(7)40-25-41-63(8)42-26-43-64(9)44-27-45-65(10)46-28-47-66(11)48-29-49-67(12)53-55-110-115(106,107)114-116(108,109)113-86-77(91-72(17)95)79(78(97)75(56-94)112-86)111-71(16)82(100)88-69(14)81(99)93-74(85(104)105)51-52-76(96)92-73(50-18-19-54-87)83(101)89-68(13)80(98)90-70(15)84(102)103/h30,32,34,36,38,40,42,44,46,48,53,68-71,73-75,77-79,86,94,97H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-56,87H2,1-17H3,(H,88,100)(H,89,101)(H,90,98)(H,91,95)(H,92,96)(H,93,99)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/p-3/b58-32+,59-34+,60-36-,61-38-,62-40-,63-42-,64-44-,65-46-,66-48-,67-53-/t68-,69+,70-,71-,73+,74-,75-,77-,78-,79-,86-/m1/s1 C04851 uaGgla C4 cpd22490 MNXM10855 C4-Proteins C4-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C4-Proteins cpd22491 MNXM10856 C4a-Proteins C4a-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C4a-Proteins cpd22492 MNXM8359 C4b-Proteins C4b-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C4b-Proteins cpd22493 MNXM16451 C4c-Proteins C4c-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C4c-Proteins cpd22494 MNXM16453 C4d-Proteins C4d-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C4d-Proteins cpd22495 MNXM525909 GlcNAc-(1->4)-MurNAc-pentapeptide-diphosphoundecaprenol GlcNAc-(1->4)-MurNAc-pentapeptide-diphosphoundecaprenol C95H152N8O28P2 1918 ModelSEED -4 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCC[C@H](C(=O)[O-])[NH3+])C)C)NC(=O)C OXJNZXDFVLDLEI-DYDCPVFNSA-J InChI=1S/C95H156N8O28P2/c1-58(2)30-19-31-59(3)32-20-33-60(4)34-21-35-61(5)36-22-37-62(6)38-23-39-63(7)40-24-41-64(8)42-25-43-65(9)44-26-45-66(10)46-27-47-67(11)48-28-49-68(12)54-55-125-132(121,122)131-133(123,124)130-95-82(101-74(18)107)86(85(79(57-105)128-95)129-94-81(100-73(17)106)84(110)83(109)78(56-104)127-94)126-72(16)89(113)97-70(14)88(112)103-77(93(119)120)52-53-80(108)102-76(51-29-50-75(96)92(117)118)90(114)98-69(13)87(111)99-71(15)91(115)116/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,104-105,109-110H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H,97,113)(H,98,114)(H,99,111)(H,100,106)(H,101,107)(H,102,108)(H,103,112)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-4/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-54-/t69-,70+,71-,72-,75-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,94-,95-/m1/s1 cpd22496 MNXM73210 L-alanyl-D-glutamyl-meso-2,6-diaminoheptane-D-alanyl-D-alanine L-alanyl-D-glutamyl-meso-2,6-diaminoheptane-D-alanyl-D-alanine C21H35N6O10 532 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCC[C@H](C(=O)[O-])[NH3+])CC[C@H](C(=O)[O-])NC(=O)[C@@H]([NH3+])C 48545 CPD0-1085 cpd22497 MNXM10858 C78-alpha-mycolate-pks13 C78-alpha-mycolate-pks13 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C78-alpha-mycolate-pks13 cpd22498 MNXM48357 D,D-2,6-diaminopimelate D,D-2,6-diaminopimelate C7H14N2O4 190 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+][C@@H](C(=O)[O-])CCC[C@H](C(=O)[O-])[NH3+] GMKMEZVLHJARHF-RFZPGFLSSA-N InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m1/s1 C8 cpd22499 MNXM10859 C85-cis-methoxy-mycolate-pks13 C85-cis-methoxy-mycolate-pks13 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C85-cis-methoxy-mycolate-pks13 cpd22500 MNXM10860 C86-cis-keto-mycolate-pks13 C86-cis-keto-mycolate-pks13 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C86-cis-keto-mycolate-pks13 cpd22501 MNXM10861 C86-trans-methoxy-mycolate-pks13 C86-trans-methoxy-mycolate-pks13 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C86-trans-methoxy-mycolate-pks13 cpd22502 MNXM10862 C87-trans-keto-mycolate-pks13 C87-trans-keto-mycolate-pks13 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C87-trans-keto-mycolate-pks13 cpd22503 MNXM890 CAFFEATE CAFFEATE C9H7O4 180 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C=Cc1ccc(c(c1)O)O QAIPRVGONGVQAS-DUXPYHPUSA-M HMDB03501;HMDB06494 16433;11691;11692;12870;1379;19877;41964;36281;57770 InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1/b4-2+ C01197;C01481 34dhcinm CPD-676 cpd22504 MNXM4499 caffeoylshikimate caffeoylshikimate C16H15O8 336 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(O[C@@H]1CC(=C[C@H]([C@H]1O)O)C(=O)[O-])/C=C/c1ccc(c(c1)O)O QMPHZIPNNJOWQI-GDDAOPKQSA-M 2106;91005;133566 InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/p-1/b4-2+/t12-,13-,15-/m1/s1 C10434 CAFFEOYLSHIKIMATE cpd22505 MNXM10869 canavaninosuccinate canavaninosuccinate C9H15N4O7 292 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [NH2+]=C(N[CH](C(=O)[O-])CC(=O)[O-])NOCC[C@@H](C(=O)[O-])[NH3+] SGYMGUGIGTWWLU-UHFFFAOYSA-M HMDB12197 89639 InChI=1S/C9H16N4O7/c10-4(7(16)17)1-2-20-13-9(11)12-5(8(18)19)3-6(14)15/h4-5H,1-3,10H2,(H,14,15)(H,16,17)(H,18,19)(H3,11,12,13)/p-1 CANAVANINOSUCCINATE cpd22506 MNXM16522 CAPSULAR-POLYSACCHARIDES CAPSULAR-POLYSACCHARIDES null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C06705 CAPSULAR-POLYSACCHARIDES cpd22507 MNXM45493 carbamoyl oxamate carbamoyl oxamate C3H5N2O4 134 ModelSEED -1 1 0 null 0 10000000 10000000 null null null NC(=O)O[CH](C(=O)[O-])N FXNSWXURGWQXEG-UHFFFAOYSA-N InChI=1S/C3H6N2O4/c4-1(2(6)7)9-3(5)8/h1H,4H2,(H2,5,8)(H,6,7) CARBAMOYLOXAMATE cpd22508 MNXM16526 CARBON-MONOXIDE-DEHYDROGENASE-APO-FORM CARBON-MONOXIDE-DEHYDROGENASE-APO-FORM null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CARBON-MONOXIDE-DEHYDROGENASE-APO-FORM cpd22509 MNXM490897 a carbonyl group a carbonyl group null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd22510 MNXM34924 2-carboxy-3-keto-D-arabinitol-1,5-bisphosphate 2-carboxy-3-keto-D-arabinitol-1,5-bisphosphate C6H7O13P2 354 ModelSEED -5 1 0 null 0 10000000 10000000 null null null O[CH](C(=O)C(C(=O)[O-])(COP(=O)([O-])[O-])O)COP(=O)([O-])[O-] DUTQDHZZJUGPFV-UHFFFAOYSA-I InChI=1S/C6H12O13P2/c7-3(1-18-20(12,13)14)4(8)6(11,5(9)10)2-19-21(15,16)17/h3,7,11H,1-2H2,(H,9,10)(H2,12,13,14)(H2,15,16,17)/p-5 CARBOXY-ARABINITOL-PP cpd22511 MNXM39 a carboxyl group a carboxyl group CHO2 45.018 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null BDAGIHXWWSANSR-UHFFFAOYSA-M HMDB00142 194712;29460;389585;6801451 15740;14276;24081;30751;24082;42460;5145 InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/p-1 C00058 for CARBOXYL-GROUP;CPD-9845;CPD1G-1532;CPD1G-1533;CPD1G-1534;CPD1G-1535;FORMATE cpd22512 MNXM45637 (aminooxy)acetate (aminooxy)acetate C2H4NO3 91 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CON NQRKYASMKDDGHT-UHFFFAOYSA-M InChI=1S/C2H5NO3/c3-6-1-2(4)5/h1,3H2,(H,4,5)/p-1 CARBOXYMETHOXYLAMINE cpd22513 MNXM723666 CARDIOLIPIN CARDIOLIPIN null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH](COP(=O)(OC[C@H](OC(=O)*)COC(=O)*)[O-])COP(=O)(OC[C@H](OC(=O)*)COC(=O)*)[O-] cpd22514 MNXM497002 carnitine metabolism cofactor carnitine metabolism cofactor null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd22515 MNXM497003 carnitine metabolism pre-cofactor carnitine metabolism pre-cofactor null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd22516 MNXM16610 CDP-2-3-4-Saturated-Diacylglycerols CDP-2-3-4-Saturated-Diacylglycerols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CCCC(=O)O[C@@H](COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)[O-])[O-])COC(=O)CCC* CDP-2-3-4-Saturated-Diacylglycerols cpd22517 MNXM201 CDPDIACYLGLYCEROL CDPDIACYLGLYCEROL null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)O[C@@H](COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)[O-])[O-])COC(=O)* 1524064;426955 17962;13256;13269;20868;3269;58332 C00269 cdpdag_cho CDPDIACYLGLYCEROL cpd22518 MNXM497080 CELLULOSE CELLULOSE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)*)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)*)O)O cpd22519 MNXM1271 CHITIN CHITIN null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)[NH3+])O*)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O*)O)[NH3+] HMDB03362 6786438 17029;13962;23099;3596 C00461 chtn CHITIN cpd22520 MNXM46396 1-hydroxy-3-chloro-2-propanone-phosphate 1-hydroxy-3-chloro-2-propanone-phosphate C3H4ClO5P 188 ModelSEED -2 1 0 null 0 10000000 10000000 null null null ClCC(=O)COP(=O)([O-])[O-] OAZBZQJUELMYST-UHFFFAOYSA-L InChI=1S/C3H6ClO5P/c4-1-3(5)2-9-10(6,7)8/h1-2H2,(H2,6,7,8)/p-2 CHLOROACETOL-PHOSPHATE cpd22521 MNXM499432 CHONDROITIN-4-SULFATE CHONDROITIN-4-SULFATE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1[C@@H](OS(=O)(=O)[O-])[C@@H](CO)O[C@H]([C@@H]1NC(=O)C)O* cpd22522 MNXM10961 CHONDROITIN-46-DISULFATE CHONDROITIN-46-DISULFATE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H]([C@@H]([C@H]1NC(=O)C)O*)OS(=O)(=O)[O-] CHONDROITIN-46-DISULFATE cpd22523 MNXM499508 CIS-D2-ENOYL-COA CIS-D2-ENOYL-COA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C/C=C\C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O cpd22524 MNXM499511 CIS-DELTA3-ENOYL-COA CIS-DELTA3-ENOYL-COA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null */C=C\CC(=O)SCCNC(=O)CCNC(=O)[CH](C(COP(=O)(OP(=O)(OC[CH]1O[CH]([CH]([CH]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O cpd22525 MNXM14168 2-[(1R,6S)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]acetyl-coA 2-[(1R,6S)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]acetyl-coA C29H40N7O19P3S 919 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)C[C@@]1(O)C=CC=C[C@@H]1O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O FGLOXTAZEAOLJK-OXTXSPCOSA-J InChI=1S/C29H44N7O19P3S/c1-28(2,23(41)26(42)32-8-6-18(38)31-9-10-59-19(39)11-29(43)7-4-3-5-17(29)37)13-52-58(49,50)55-57(47,48)51-12-16-22(54-56(44,45)46)21(40)27(53-16)36-15-35-20-24(30)33-14-34-25(20)36/h3-5,7,14-17,21-23,27,37,40-41,43H,6,8-13H2,1-2H3,(H,31,38)(H,32,42)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-4/t16?,17-,21?,22?,23?,27?,29-/m0/s1 CIS-DIHYDRODIOL-DERIV-PHEAC cpd22526 MNXM162950 CITRATE-LYASE CITRATE-LYASE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CITRATE-LYASE cpd22527 MNXM47358 Co(I) Co(I) Co 59 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [Co+] BFVNPAKTAJENJQ-UHFFFAOYSA-N 85033 InChI=1S/Co/q+1 CO+1 cpd22528 MNXM12 CoA CoA C21H32N7O16P3S 763.502 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null RGJOEKWQDUBAIZ-IBOSZNHHSA-J HMDB01423;HMDB62184 162743;1678675;193514;2485002;29374;76194;8939024 15346;13294;13295;13298;23355;3771;41597;41631;741566;57287 InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/p-4/t11-,14-,15-,16+,20-/m1/s1 C00010 coa CO-A;COA-GROUP cpd22529 MNXM14835 5,7-dihydroxy-2-methylchromone 5,7-dihydroxy-2-methylchromone C10H7O4 192 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Cc1cc([O-])c2c(o1)cc(=[O+])cc2[O-] NCUJRUDLFCGVOE-UHFFFAOYSA-M 67375;77977 InChI=1S/C10H8O4/c1-5-2-7(12)10-8(13)3-6(11)4-9(10)14-5/h2-4,11,13H,1H3/p-1 C20462 CPD-0 cpd22530 MNXM14645 31-O-demethylFK-506 31-O-demethylFK-506 C43H67NO12 789 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC[CH]1/C=C(\C)/C[CH](C)C[CH](OC)[CH]2OC(O)([CH](C[CH]2OC)C)C(=O)C(=O)N2[CH](C(=O)O[CH]([CH]([CH](CC1=O)O)C)/C(=C/[CH]1CC[CH]([CH](C1)O)O)/C)CCCC2 VHOPGJHKSPGXIZ-AMASXYNMSA-N InChI=1S/C43H67NO12/c1-9-12-30-18-24(2)17-25(3)19-36(53-7)39-37(54-8)21-27(5)43(52,56-39)40(49)41(50)44-16-11-10-13-31(44)42(51)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(48)22-29/h9,18,20,25,27-33,35-39,45-46,48,52H,1,10-17,19,21-23H2,2-8H3/b24-18+,26-20+ CPD-10014 cpd22531 MNXM724656 F390-A F390-A C39H43N10O24P2 1102 ModelSEED -5 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])NC(=O)[C@@H](OP(=O)(OC[C@H]([C@H]([C@H](Cn1c2cc(ccc2cc2c1nc(O)nc2=O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])O)O)O)[O-])C WYXLWMBDMKFRML-CSDPJWOXSA-H InChI=1S/C39H48N10O24P2/c1-15(34(58)45-20(38(62)63)4-6-25(52)44-19(37(60)61)5-7-26(53)54)72-74(65,66)69-11-23(51)28(55)22(50)10-48-21-9-17(3-2-16(21)8-18-32(48)46-39(64)47-35(18)59)73-75(67,68)70-12-24-29(56)30(57)36(71-24)49-14-43-27-31(40)41-13-42-33(27)49/h2-3,8-9,13-15,19-20,22-24,28-30,36,50-51,55-57H,4-7,10-12H2,1H3,(H,44,52)(H,45,58)(H,53,54)(H,60,61)(H,62,63)(H,65,66)(H,67,68)(H2,40,41,42)(H,47,59,64)/p-6/t15-,19-,20-,22-,23+,24+,28-,29+,30+,36+/m0/s1 cpd22532 MNXM114695 L-5-benzyl-hydantoin L-5-benzyl-hydantoin C10H10N2O2 190 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]c1nc([nH]c1Cc1ccccc1)[O-] DBOMTIHROGSFTI-QMMMGPOBSA-N InChI=1S/C10H10N2O2/c13-9-8(11-10(14)12-9)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,12,13,14)/t8-/m0/s1 CPD-10019 cpd22533 MNXM507456 D-5-benzyl-hydantoin D-5-benzyl-hydantoin C10H10N2O2 190 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]c1nc([nH]c1Cc1ccccc1)[O-] DBOMTIHROGSFTI-UHFFFAOYSA-N InChI=1S/C10H10N2O2/c13-9-8(11-10(14)12-9)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,12,13,14) cpd22534 MNXM48369 D-5-(3'-indolylmethylene)-hydantoin D-5-(3'-indolylmethylene)-hydantoin C12H9N3O2 227 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1NC(=O)/C(=C/c2c[nH]c3c2cccc3)/N1 WJZHVBZSCOLDKV-YHYXMXQVSA-N InChI=1S/C12H9N3O2/c16-11-10(14-12(17)15-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-6,13H,(H2,14,15,16,17)/b10-5- D-5-3-indolylmethylene-hydantoin;L-5-3-indolylmethylene-hydantoin cpd22535 MNXM48368 D-5-(2'-methylthioethyl)-hydantoin D-5-(2'-methylthioethyl)-hydantoin C6H10N2O2S 174 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [C-]1(CCSC)NC(=NC1=O)O SBKRXUMXMKBCLD-SCSAIBSYSA-N InChI=1S/C6H10N2O2S/c1-11-3-2-4-5(9)8-6(10)7-4/h4H,2-3H2,1H3,(H2,7,8,9,10)/t4-/m1/s1 CPD-10023 cpd22536 MNXM59259 5-(2-methylthioethyl)hydantoin 5-(2-methylthioethyl)hydantoin C6H10N2O2S 174 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [C-]1(C[CH](S)C)NC(=NC1=O)O AZVYKZVXFUFETE-BKLSDQPFSA-N InChI=1S/C6H10N2O2S/c1-3(11)2-4-5(9)8-6(10)7-4/h3-4,11H,2H2,1H3,(H2,7,8,9,10)/t3?,4-/m0/s1 CPD-10024 cpd22537 MNXM3398 (3R,6R)-6-hydroxy-3-isopropenylheptanoate (3R,6R)-6-hydroxy-3-isopropenylheptanoate C10H17O3 186 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C[C@H](CC[C@@H](C(=C)C)CC(=O)[O-])O NQYDFAGFKCSWGI-RKDXNWHRSA-M 64225;64247 InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1/t8-,9-/m1/s1 CPD-10047 cpd22538 MNXM6008 (3R,6R)-6-isopropenyl-3-methyloxepan-2-one (3R,6R)-6-isopropenyl-3-methyloxepan-2-one C10H16O2 168 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=C)[C@@H]1CC[C@H](C(=O)OC1)C BBKYOZJVRPOMGL-RKDXNWHRSA-N 64230 InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1 CPD-10048 cpd22539 MNXM6519 (3R,6R)-3-isopropenyl-4-hydroxy-hexano-6-lactone (3R,6R)-3-isopropenyl-4-hydroxy-hexano-6-lactone C10H16O3 184 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C[C@@H](CC[C@](O1)(C)O)C(=C)C ZZVPZXLETLTSEB-PSASIEDQSA-N InChI=1S/C10H16O3/c1-7(2)8-4-5-10(3,12)13-9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10-/m1/s1 CPD-10059 cpd22540 MNXM2891 (3S,6R)-6-hydroxy-3-isopropenyl-heptanoate (3S,6R)-6-hydroxy-3-isopropenyl-heptanoate C10H17O3 186 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C[C@H](CC[C@H](C(=C)C)CC(=O)[O-])O NQYDFAGFKCSWGI-BDAKNGLRSA-M 64226;64249 InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1/t8-,9+/m1/s1 CPD-10065 cpd22541 MNXM8453 CPD-10071 CPD-10071 C10H17O3 186 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H](C(=C)C)CC[CH](C(=O)[O-])C QJXGZJIBSSFJPK-YGPZHTELSA-M 241 InChI=1S/C10H18O3/c1-7(2)9(6-11)5-4-8(3)10(12)13/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1/t8?,9-/m1/s1 C11406 CPD-10071 cpd22542 MNXM8454 CPD-10072 CPD-10072 C10H17O3 186 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@@H](C(=C)C)CC[CH](C(=O)[O-])C QJXGZJIBSSFJPK-GKAPJAKFSA-M 242 InChI=1S/C10H18O3/c1-7(2)9(6-11)5-4-8(3)10(12)13/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1/t8?,9-/m0/s1 C11420 CPD-10072 cpd22543 MNXM8258 afrormosin-7-O-glucoside afrormosin-7-O-glucoside C23H24O10 460 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]1O[CH](Oc2cc3occ(c(=O)c3cc2OC)c2ccc(cc2)OC)[CH]([CH]([CH]1O)O)O YLYJXNTZVUEFJZ-UHFFFAOYSA-N HMDB30869 InChI=1S/C23H24O10/c1-29-12-5-3-11(4-6-12)14-10-31-15-8-17(16(30-2)7-13(15)19(14)25)32-23-22(28)21(27)20(26)18(9-24)33-23/h3-8,10,18,20-24,26-28H,9H2,1-2H3 CPD-10077 cpd22544 MNXM12421 N6,N6,O-tridemethylpuromycin N6,N6,O-tridemethylpuromycin C19H24N7O5 429 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH]([C@@H]([CH]1NC(=O)[CH](Cc1ccc(cc1)O)[NH3+])O)n1cnc2c1ncnc2N GCCJIIJWAJOTAC-ZBLHFZMFSA-O InChI=1S/C19H23N7O5/c20-11(5-9-1-3-10(28)4-2-9)18(30)25-13-12(6-27)31-19(15(13)29)26-8-24-14-16(21)22-7-23-17(14)26/h1-4,7-8,11-13,15,19,27-29H,5-6,20H2,(H,25,30)(H2,21,22,23)/p+1/t11?,12-,13?,15-,19?/m1/s1 CPD-10080 cpd22545 MNXM15769 afrormosin-7-O-glucoside-6''-O-malonate afrormosin-7-O-glucoside-6''-O-malonate C26H25O13 546 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1cc2c(cc1O[CH]1O[CH](COC(=O)CC(=O)[O-])[CH]([CH]([CH]1O)O)O)occ(c2=O)c1ccc(cc1)OC HOWDEROVXAADRI-UHFFFAOYSA-M HMDB39083 InChI=1S/C26H26O13/c1-34-13-5-3-12(4-6-13)15-10-36-16-8-18(17(35-2)7-14(16)22(15)30)38-26-25(33)24(32)23(31)19(39-26)11-37-21(29)9-20(27)28/h3-8,10,19,23-26,31-33H,9,11H2,1-2H3,(H,27,28)/p-1 CPD-10081 cpd22546 MNXM12357 N-acetyl-N6,N6,O-tridemethylpuromycin N-acetyl-N6,N6,O-tridemethylpuromycin C21H25N7O6 471 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH]([C@@H]([CH]1NC(=O)[CH](Cc1ccc(cc1)O)NC(=O)C)O)n1cnc2c1ncnc2N KMIFETQCXBGPDB-AYTAQOBQSA-N InChI=1S/C21H25N7O6/c1-10(30)26-13(6-11-2-4-12(31)5-3-11)20(33)27-15-14(7-29)34-21(17(15)32)28-9-25-16-18(22)23-8-24-19(16)28/h2-5,8-9,13-15,17,21,29,31-32H,6-7H2,1H3,(H,26,30)(H,27,33)(H2,22,23,24)/t13?,14-,15?,17-,21?/m1/s1 CPD-10082 cpd22547 MNXM12358 N-acetyl-N6,O-didemethylpuromycin N-acetyl-N6,O-didemethylpuromycin C22H27N7O6 485 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH]([C@@H]([CH]1NC(=O)[CH](Cc1ccc(cc1)O)NC(=O)C)O)n1cnc2c1ncnc2NC SYBVJJYTHAJORG-VJYWYSEJSA-N InChI=1S/C22H27N7O6/c1-11(31)27-14(7-12-3-5-13(32)6-4-12)21(34)28-16-15(8-30)35-22(18(16)33)29-10-26-17-19(23-2)24-9-25-20(17)29/h3-6,9-10,14-16,18,22,30,32-33H,7-8H2,1-2H3,(H,27,31)(H,28,34)(H,23,24,25)/t14?,15-,16?,18-,22?/m1/s1 CPD-10083 cpd22548 MNXM35265 2-methyl-cyclohexanol 2-methyl-cyclohexanol C7H14O 114 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH]1CCCC[CH]1O NDVWOBYBJYUSMF-UHFFFAOYSA-N InChI=1S/C7H14O/c1-6-4-2-3-5-7(6)8/h6-8H,2-5H2,1H3 CPD-10085 cpd22549 MNXM36623 3-methyl-cyclohexanol 3-methyl-cyclohexanol C7H14O 114 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH]1CCC[CH](C1)O HTSABYAWKQAHBT-UHFFFAOYSA-N HMDB31538 InChI=1S/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3 CPD-10086 cpd22550 MNXM35051 2-ethyl-cyclohexanol 2-ethyl-cyclohexanol C8H16O 128 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH]1CCCC[CH]1O CFYUBZHJDXXXQE-UHFFFAOYSA-N InChI=1S/C8H16O/c1-2-7-5-3-4-6-8(7)9/h7-9H,2-6H2,1H3 CPD-10087 cpd22551 MNXM36080 3,5,5-trimethylcyclohex-2-en-1-ol 3,5,5-trimethylcyclohex-2-en-1-ol C9H16O 140 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=C[CH](O)CC(C1)(C)C LDRWAWZXDDBHTG-UHFFFAOYSA-N InChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h4,8,10H,5-6H2,1-3H3 CPD-10089 cpd22552 MNXM478602 2-bromo-1-(4-nitrophenyl)ethanone 2-bromo-1-(4-nitrophenyl)ethanone C8H6BrNO3 244 ModelSEED 0 1 0 null 0 10000000 10000000 null null null BrCC(=O)c1ccc(cc1)N(=O)=O InChI=1S/C8H6BrNO3/c9-5-8(11)6-1-3-7(4-2-6)10(12)13/h1-4H,5H2/CRV:10.5 cpd22553 MNXM52763 ethyl caproate ethyl caproate C8H16O2 144 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCC(=O)OCC SHZIWNPUGXLXDT-UHFFFAOYSA-N HMDB40209 86055 InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3 CPD-10093 cpd22554 MNXM32854 1-methylcyclohexene oxide 1-methylcyclohexene oxide C7H12O 112 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC12CCCC[CH]2O1 FIEKVYPYFQSFTP-UHFFFAOYSA-N InChI=1S/C7H12O/c1-7-5-3-2-4-6(7)8-7/h6H,2-5H2,1H3 CPD-10094 cpd22555 MNXM48145 cyclohexene oxide cyclohexene oxide C6H10O 98 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C1CC[CH]2[CH](C1)O2 ZWAJLVLEBYIOTI-UHFFFAOYSA-N InChI=1S/C6H10O/c1-2-4-6-5(3-1)7-6/h5-6H,1-4H2 CPD-10095 cpd22556 MNXM57294 indan, epoxide indan, epoxide C9H8O 132 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)[CH]1O[CH]1C2 UKGCFMYYDATGNN-UHFFFAOYSA-N InChI=1S/C9H8O/c1-2-4-7-6(3-1)5-8-9(7)10-8/h1-4,8-9H,5H2 CPD-10096 cpd22557 MNXM88675 2-ethylvaleramide 2-ethylvaleramide C8H17NO 143 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCC(C(=O)N)CCC OMOMUFTZPTXCHP-UHFFFAOYSA-N 46316;74562 InChI=1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10) CPD-10097 cpd22558 MNXM56420 hexamide hexamide C6H13NO 115 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCC(=O)N ALBYIUDWACNRRB-UHFFFAOYSA-N InChI=1S/C6H13NO/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H2,7,8) CPD-10099 cpd22559 MNXM9937 3'-amino-3'-deoxy ATP 3'-amino-3'-deoxy ATP C10H15N6O12P3 506 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[CH]([NH3+])[C@H](O[CH]1n1cnc2c1ncnc2N)COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-] FVGNJWDZZCJDML-HOGMLXFGSA-K InChI=1S/C10H17N6O12P3/c11-5-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(5)17)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H,21,22)(H,23,24)(H2,12,13,14)(H2,18,19,20)/p-3/t4-,5?,7-,10?/m1/s1 CPD-10100 cpd22560 MNXM9936 3'-amino-3'-deoxy adenosine 3'-amino-3'-deoxy adenosine C10H15N6O3 266 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1[NH3+])O)n1cnc2c1ncnc2N ILDPUOKUEKVHIL-HOGMLXFGSA-O InChI=1S/C10H14N6O3/c11-5-4(1-17)19-10(7(5)18)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/p+1/t4-,5?,7-,10?/m1/s1 CPD-10101 cpd22561 MNXM13580 (4S,7R)-7-isopropyl-4-methyloxepan-2-one (4S,7R)-7-isopropyl-4-methyloxepan-2-one C10H18O2 170 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H]1CC[C@@H](OC(=O)C1)C(C)C GGAXPLCKKANQED-DTWKUNHWSA-N InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1 CPD-10108 cpd22562 MNXM83672 terpentecin terpentecin C20H28O6 364 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CC(=O)C1(CO1)[C@@H](C[C@]1(C)[C@H](C)[CH](O)C(=O)[C@]2([CH]1CCC=C2C)C)O ISTOHHFNKVUOKP-BRUMOIPRSA-N 50301 InChI=1S/C20H28O6/c1-11-6-5-7-13-18(3,12(2)16(24)17(25)19(11,13)4)8-14(22)20(10-26-20)15(23)9-21/h6,9,12-14,16,22,24H,5,7-8,10H2,1-4H3/t12-,13+,14-,16-,18-,19-,20+/m1/s1 C21093 CPD-10115 cpd22563 MNXM35912 3'-deoxyATP 3'-deoxyATP C10H13N5O12P3 491 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@@H]1C[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-] NLIHPCYXRYQPSD-UHFFFAOYSA-J InChI=1S/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/p-4 cpd22564 MNXM34191 2'-amino-2'-deoxyATP 2'-amino-2'-deoxyATP C10H14N6O12P3 506 ModelSEED -3 1 0 null 0 10000000 10000000 null null null Nc1nc(N)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H](C1)O)COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-] VSIOKIRRZMUCOP-KVQBGUIXSA-K InChI=1S/C10H16N6O12P3/c11-8-7-9(15-10(12)14-8)16(3-13-7)6-1-4(17)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,17H,1-2H2,(H7-,11,12,14,15,18,19,20,21,22,23,24)/q-1/p-3/t4-,5+,6+/m0/s1 CPD-10120 cpd22565 MNXM35901 3'-amino-3'-dTTP 3'-amino-3'-dTTP C10H16N3O13P3 481 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=c1[nH]c(=O)n(cc1C)[C@@H]1O[C@@H]([C@H](C1)[NH3+])COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-] FGYGYHFEBIMMKO-XLPZGREQSA-K InChI=1S/C10H18N3O13P3/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8H,2,4,11H2,1H3,(H,19,20)(H,21,22)(H,12,14,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1 CPD-10121 cpd22566 MNXM79775 PAN-5'-P PAN-5'-P C12H21N6O6P 376 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H]([NH3+])[C@H](O[C@H]1n1cnc2c1NC=N[CH]2N(C)C)COP(=O)([O-])[O-] INXXRNBDPBDNHK-QWZOQRNMSA-M InChI=1S/C12H21N6O6P/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(19)7(13)6(24-12)3-23-25(20,21)22/h4-7,9-10,12,19H,3,13H2,1-2H3,(H,14,15)(H2,20,21,22)/p-1/t6-,7-,9-,10?,12-/m1/s1 cpd22567 MNXM79774 puromycin aminonucleoside puromycin aminonucleoside C12H22N6O3 296 ModelSEED 2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1[NH3+])O)n1cnc2c1NC=N[CH]2N(C)C DSSTVWUKGOEEFW-QWZOQRNMSA-O InChI=1S/C12H20N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9-10,12,19-20H,3,13H2,1-2H3,(H,14,15)/p+1/t6-,7-,9-,10?,12-/m1/s1 CPD-10128 cpd22568 MNXM42248 A 201A A 201A C37H50N6O14 802 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]1O[CH]([CH]([CH]1NC(=O)/C(=C/c1ccc(cc1)O[CH]1O/C(=C(/CO[CH]2O[CH](C)[CH]([CH]([CH]2O)OC)OC)\OC)/[CH]([CH]1O)O)/C)O)n1cnc2c1ncnc2N(C)C HELPZWNRUYNCJQ-QWJSOBSRSA-N InChI=1S/C37H50N6O14/c1-17(34(49)41-23-21(13-44)56-35(25(23)45)43-16-40-24-32(42(3)4)38-15-39-33(24)43)12-19-8-10-20(11-9-19)55-37-27(47)26(46)30(57-37)22(50-5)14-53-36-28(48)31(52-7)29(51-6)18(2)54-36/h8-12,15-16,18,21,23,25-29,31,35-37,44-48H,13-14H2,1-7H3,(H,41,49)/b17-12+,30-22- CPD-10130 cpd22569 MNXM46677 chryscandin chryscandin C20H23N7O6 457 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc(cc1)C[C@@H](C(=O)N[C@@H]1[C@H](O[C@H]([C@@H]1O)n1cnc2c1ncnc2N)C(=O)[O-])[NH3+] TXYMIIPGRTXESZ-JDZCFQESSA-N InChI=1S/C20H23N7O6/c1-32-10-4-2-9(3-5-10)6-11(21)18(29)26-12-14(28)19(33-15(12)20(30)31)27-8-25-13-16(22)23-7-24-17(13)27/h2-5,7-8,11-12,14-15,19,28H,6,21H2,1H3,(H,26,29)(H,30,31)(H2,22,23,24)/t11-,12-,14+,15-,19+/m0/s1 CPD-10131 cpd22570 MNXM35200 2-isocapryloyl-3R-hydroxymethyl-gamma-butyrolactone 2-isocapryloyl-3R-hydroxymethyl-gamma-butyrolactone C13H22O4 242 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1COC(=O)[CH]1C(=O)CCCCC(C)C REAWNMHCBIUKLZ-RWANSRKNSA-N 73982 InChI=1S/C13H22O4/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-10,12,14H,3-8H2,1-2H3/t10-,12?/m1/s1 CPD-10135 cpd22571 MNXM10900 CDP-N-methyl-L-glucosamine CDP-N-methyl-L-glucosamine C16H27N4O15P2 578 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C[NH2+][C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)CO)OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)[O-])[O-] CIGMWJSHHWGAQO-PWQKZPJYSA-M InChI=1S/C16H28N4O15P2/c1-18-9-12(24)10(22)6(4-21)33-15(9)34-37(29,30)35-36(27,28)31-5-7-11(23)13(25)14(32-7)20-3-2-8(17)19-16(20)26/h2-3,6-7,9-15,18,21-25H,4-5H2,1H3,(H,27,28)(H,29,30)(H2,17,19,26)/p-1/t6-,7+,9-,10-,11+,12-,13+,14+,15+/m0/s1 CPD-10137 cpd22572 MNXM9426 (+)-(1S,4R)-limonene-1,2- epoxide (+)-(1S,4R)-limonene-1,2- epoxide C10H16O 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=C)[C@@H]1CC[C@]2([C@@H](C1)O2)C CCEFMUBVSUDRLG-BBBLOLIVSA-N 43812;35667;43811 InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1 CPD-10139 cpd22573 MNXM2892 (+)-(1R,4R)-limonene-1,2- epoxide (+)-(1R,4R)-limonene-1,2- epoxide C10H16O 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=C)[C@@H]1CC[C@@]2([C@H](C1)O2)C CCEFMUBVSUDRLG-KXUCPTDWSA-N 35669 InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1 CPD-10140 cpd22574 MNXM169464 (-)-(1S,4S)-limonene-1,2- epoxide (-)-(1S,4S)-limonene-1,2- epoxide C10H16O 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=C)[C@H]1CC[C@]2([C@@H](C1)O2)C CCEFMUBVSUDRLG-QIIDTADFSA-N InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10?/m0/s1 CPD-10141 cpd22575 MNXM169463 (-)-(1R,4S)-limonene-1,2- epoxide (-)-(1R,4S)-limonene-1,2- epoxide C10H16O 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=C)[C@H]1CC[C@@]2([C@H](C1)O2)C CCEFMUBVSUDRLG-LPEHRKFASA-N InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9-,10+/m0/s1 CPD-10142 cpd22576 MNXM53761 formamidine disulfide formamidine disulfide C2H8N4S2 150 ModelSEED 2 1 0 null 0 10000000 10000000 null null null NC(=[NH2+])SSC(=[NH2+])N GJLUFTKZCBBYMV-UHFFFAOYSA-P InChI=1S/C2H6N4S2/c3-1(4)7-8-2(5)6/h(H3,3,4)(H3,5,6)/p+2 CPD-10146 cpd22577 MNXM526141 guanidinodeoxy-scyllo-inositol guanidinodeoxy-scyllo-inositol C7H16N3O5 221 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O[C@@H]1[CH](NC(=[NH2+])N)[C@H](O)[CH]([CH]([CH]1O)O)O LXQDZCCPYLOHOJ-OAVICHNKSA-O InChI=1S/C7H15N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-6,11-15H,(H4,8,9,10)/p+1/t1?,2-,3+,4?,5?,6? CPD-10149 cpd22578 MNXM63811 hydroxyguanidine hydroxyguanidine CH6N3O 75 ModelSEED 1 1 0 null 0 10000000 10000000 null null null NC(N=O)N WFBHRSAKANVBKH-UHFFFAOYSA-O 43089 InChI=1S/CH5N3O/c2-1(3)4-5/h5H,(H4,2,3,4)/p+1 CPD-10150 cpd22579 MNXM37425 4-deoxystreptamine 4-deoxystreptamine C6H16N2O3 162 ModelSEED 2 1 0 null 0 10000000 10000000 null null null O[CH]1[CH](O)C[CH]([CH]([CH]1[NH3+])O)[NH3+] FEKVBGUMJMUMFQ-UHFFFAOYSA-P InChI=1S/C6H14N2O3/c7-2-1-3(9)6(11)4(8)5(2)10/h2-6,9-11H,1,7-8H2/p+2 CPD-10152 cpd22580 MNXM97535 Fe(II)-NA Fe(II)-NA C12H21FeN3O6 359.161 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+][C@H](C(=O)[O-])CC[NH2+][C@H](C(=O)[O-])CC[NH+]1CC[CH]1C(=O)[O-].[Fe] JIBPFVLGFJYRFE-IWKQBAGXSA-N InChI=1S/C12H21N3O6.Fe/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21;/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21);/q;+2/t7-,8-,9?;/m0./s1 CPD-10157 cpd22581 MNXM3393 (1S,4aS,8aS)-1,4a-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene (1S,4aS,8aS)-1,4a-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene C12H20 164 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H]1CCC[C@@]2([CH]1C=CCC2)C HDVGBFCTHLFNEE-ASKATJPDSA-N 61680 InChI=1S/C12H20/c1-10-6-5-9-12(2)8-4-3-7-11(10)12/h3,7,10-11H,4-6,8-9H2,1-2H3/t10-,11?,12+/m0/s1 CPD-10160 cpd22582 MNXM12482 hexanoyl-1,3,6,8-tetrahydroxy-anthraquinone hexanoyl-1,3,6,8-tetrahydroxy-anthraquinone C20H17O7 370 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCC(=O)c1c(O)cc2c(c1O)C(=O)c1c(C2=O)cc(cc1O)[O-] XIJDBHLQUYAZJI-UHFFFAOYSA-M 71346;71356;71533 InChI=1S/C20H18O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,21,23-24,27H,2-5H2,1H3/p-1 C20452 CPD-10162 cpd22583 MNXM8323 (1'S)-averantin (1'S)-averantin C20H20O7 372 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC[C@@H](c1c(O)cc2c(c1O)C(=O)c1c(C2=O)cc(cc1O)O)O WGPOPPKSQRZUTP-LBPRGKRZSA-M 71534;77899 InChI=1S/C20H20O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,12,21-24,27H,2-5H2,1H3/p-1/t12-/m0/s1 C20499 CPD-10163 cpd22584 MNXM9371 (1'S,5'S)-hydroxyaverantin (1'S,5'S)-hydroxyaverantin C20H20O8 388 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@@H](CCC[C@@H](c1c(O)cc2c(c1O)C(=O)c1c(C2=O)cc(cc1O)O)O)O GGNDESPZSKTNHV-UFBFGSQYSA-M 71535;77900 InChI=1S/C20H20O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-8,12,21-25,28H,2-4H2,1H3/p-1/t8-,12-/m0/s1 C20500 CPD-10164 cpd22585 MNXM9369 (1'S,5'R)-hydroxyaverantin (1'S,5'R)-hydroxyaverantin C20H20O8 388 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H](CCC[C@@H](c1c(O)cc2c(c1O)C(=O)c1c(C2=O)cc(cc1O)O)O)O GGNDESPZSKTNHV-PELKAZGASA-N 71536 InChI=1S/C20H20O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-8,12,21-25,28H,2-4H2,1H3/t8-,12+/m1/s1 C20501 CPD-10165 cpd22586 MNXM8155 5'-ketoaverantin 5'-ketoaverantin C20H18O8 386 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)CCC[C@@H](c1c(O)cc2c(c1O)C(=O)c1c(C2=O)cc(cc1O)O)O JJDSVOQKAOJVOK-LBPRGKRZSA-M 71649;77933 InChI=1S/C20H18O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-7,12,22-25,28H,2-4H2,1H3/p-1/t12-/m0/s1 C20502 CPD-10166 cpd22587 MNXM9370 (1'S,5'S)-averufin (1'S,5'S)-averufin C20H16O7 368 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)O[C@@]1(O[C@@H]2CCC1)C RYFFZJHGQCKWMV-YUNKPMOVSA-N 71537 InChI=1S/C20H16O7/c1-20-4-2-3-12(26-20)16-13(27-20)7-10-15(19(16)25)18(24)14-9(17(10)23)5-8(21)6-11(14)22/h5-7,12,21-22,25H,2-4H2,1H3/t12-,20-/m0/s1 C20574 CPD-10167 cpd22588 MNXM105643 hydroxyversicolorone hydroxyversicolorone C20H16O8 384 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)CC[CH]1[CH](O)Oc2c1c(O)c1c(c2)C(=O)c2c(C1=O)c(O)cc(c2)O JGXCLZAVTLWCBF-LXGOIASLSA-M 71634;77907 InChI=1S/C20H16O8/c1-7(21)2-3-9-15-13(28-20(9)27)6-11-16(19(15)26)18(25)14-10(17(11)24)4-8(22)5-12(14)23/h4-6,9,20,22-23,26-27H,2-3H2,1H3/p-1/t9-,20-/m0/s1 C20503 CPD-10168 cpd22589 MNXM13256 versicolorone versicolorone C20H18O8 386 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH](c1c(O)cc2c(c1O)C(=O)c1c(C2=O)cc(cc1O)O)CCC(=O)C HORUZDQRRJSTED-SECBINFHSA-M 71635;71653;72670;72707;73281 InChI=1S/C20H18O8/c1-8(22)2-3-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-6,9,21,23-25,27H,2-3,7H2,1H3/p-1/t9-/m1/s1 C20504 CPD-10169 cpd22590 MNXM9229 3-(2-(acetyloxy)ethyl)-2,3-dihydro-2,4,6,8-tetrahydroxyanthra(2,3-b)furan-5,10-dione 3-(2-(acetyloxy)ethyl)-2,3-dihydro-2,4,6,8-tetrahydroxyanthra(2,3-b)furan-5,10-dione C20H16O9 400 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)OCC[CH]1[CH](O)Oc2c1c(O)c1c(c2)C(=O)c2c(C1=O)c(O)cc(c2)O DYJNRRXQVSJBAA-LXGOIASLSA-M 71637;72671;77975 InChI=1S/C20H16O9/c1-7(21)28-3-2-9-15-13(29-20(9)27)6-11-16(19(15)26)18(25)14-10(17(11)24)4-8(22)5-12(14)23/h4-6,9,20,22-23,26-27H,2-3H2,1H3/p-1/t9-,20-/m0/s1 C20505 CPD-10170 cpd22591 MNXM9228 versiconal versiconal C18H14O8 358 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC[CH]1[CH](O)Oc2c1c(O)c1c(c2)C(=O)c2c(C1=O)c(O)cc(c2)O CMMJVRKBQZHKPV-VIIUKITBSA-M 71638;71662;72672;77950 InChI=1S/C18H14O8/c19-2-1-7-13-11(26-18(7)25)5-9-14(17(13)24)16(23)12-8(15(9)22)3-6(20)4-10(12)21/h3-5,7,18-21,24-25H,1-2H2/p-1/t7-,18-/m0/s1 C20507 CPD-10171 cpd22592 MNXM9230 9,10-Anthracenedione, 2-(3-(acetyloxy)-1-(hydroxymethyl)propyl)-1,3,6,8-tetrahydroxy-, (-)- 9,10-Anthracenedione, 2-(3-(acetyloxy)-1-(hydroxymethyl)propyl)-1,3,6,8-tetrahydroxy-, (-)- C20H18O9 402 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH](c1c(O)cc2c(c1O)C(=O)c1c(C2=O)cc(cc1O)O)CCOC(=O)C BWYUKBCRHDFWFF-SECBINFHSA-M 71636;71657;72673;72681 InChI=1S/C20H18O9/c1-8(22)29-3-2-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-6,9,21,23-25,27H,2-3,7H2,1H3/p-1/t9-/m1/s1 C20506 CPD-10172 cpd22593 MNXM13257 9,10-anthracenedione, 1,3,6,8-tetrahydroxy-2-(3-hydroxy-1-(hydroxymethyl)propyl)-, (-)- 9,10-anthracenedione, 1,3,6,8-tetrahydroxy-2-(3-hydroxy-1-(hydroxymethyl)propyl)-, (-)- C18H16O8 360 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC[CH](c1c(O)cc2c(c1O)C(=O)c1c(C2=O)cc(cc1O)O)CO ZLIRCPWCWHTYNP-SSDOTTSWSA-M 71639;71665;77947 InChI=1S/C18H16O8/c19-2-1-7(6-20)13-12(23)5-10-15(17(13)25)18(26)14-9(16(10)24)3-8(21)4-11(14)22/h3-5,7,19-23,25H,1-2,6H2/p-1/t7-/m1/s1 C20508 CPD-10174 cpd22594 MNXM9227 Versicolorin C Versicolorin C C18H12O7 340 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)O[C@@H]1[C@H]2CCO1 BABJNKGTTYCTOO-ULCDLSAGSA-M 72674;77951 InChI=1S/C18H12O7/c19-6-3-8-12(10(20)4-6)16(22)14-9(15(8)21)5-11-13(17(14)23)7-1-2-24-18(7)25-11/h3-5,7,18-20,23H,1-2H2/p-1/t7-,18+/m0/s1 C20575 CPD-10175 cpd22595 MNXM13255 anthra[2,3-b]furo[3,2-d]furan-5,10-dione, 3a,12a-dihydro-4,6,8-trihydroxy-, (3aS-cis)- anthra[2,3-b]furo[3,2-d]furan-5,10-dione, 3a,12a-dihydro-4,6,8-trihydroxy-, (3aS-cis)- C18H10O7 338 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)O[C@@H]1[C@H]2C=CO1 SJNDYXPJRUTLNW-ULCDLSAGSA-M 72676;77976 InChI=1S/C18H10O7/c19-6-3-8-12(10(20)4-6)16(22)14-9(15(8)21)5-11-13(17(14)23)7-1-2-24-18(7)25-11/h1-5,7,18-20,23H/p-1/t7-,18+/m0/s1 C20583 CPD-10176 cpd22596 MNXM2618 p-nitrophenyl sulfate p-nitrophenyl sulfate C6H4NO6S 219 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=N(=O)c1ccc(cc1)OS(=O)(=O)[O-] JBGHTSSFSSUKLR-UHFFFAOYSA-M HMDB06492 176600 35422 InChI=1S/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12)/p-1 CPD-10183 cpd22597 MNXM40085 acetamide, N-(5-aminopentyl)- acetamide, N-(5-aminopentyl)- C7H17N2O 144 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]CCCCCNC(=O)C RMOIHHAKNOFHOE-UHFFFAOYSA-O HMDB02284 134408;88824 InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10)/p+1 CPD-10194 cpd22598 MNXM8619 4-hydroxy-2,5-dimethyl-3(2H)-furanone 4-hydroxy-2,5-dimethyl-3(2H)-furanone C6H7O3 127 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C[CH]1OC(=C)C(=C1O)O INAXVXBDKKUCGI-UHFFFAOYSA-N HMDB40594 InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3 C20717 CPD-10198 cpd22599 MNXM527178 2-ethyl-4-hydroxy-2-methyl-3(2H)-furanone 2-ethyl-4-hydroxy-2-methyl-3(2H)-furanone C7H9O3 141 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC[CH]1O[CH](C(=O)C1=O)C GWCRPYGYVRXVLI-UHFFFAOYSA-N HMDB33736 InChI=1S/C7H10O3/c1-3-5-7(9)6(8)4(2)10-5/h5,8H,3H2,1-2H3 CPD-10201 cpd22600 MNXM9403 (2E)-2-ethylidene-4-hydroxy-5-methyl-3(2H)-furanone (2E)-2-ethylidene-4-hydroxy-5-methyl-3(2H)-furanone C7H8O3 140 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C\1/O[CH](C(=O)C1=O)C CWXWDRXNERDGHE-HWKANZROSA-N InChI=1S/C7H8O3/c1-3-5-7(9)6(8)4(2)10-5/h3,8H,1-2H3/b5-3+ CPD-10206 cpd22601 MNXM9405 (2E)-4-hydroxy-5-methyl-2-propylidene-3(2H)-furanone (2E)-4-hydroxy-5-methyl-2-propylidene-3(2H)-furanone C8H10O3 154 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC/C=C\1/O[CH](C(=O)C1=O)C JPLUXSIYIQGVTD-GQCTYLIASA-N InChI=1S/C8H10O3/c1-3-4-6-8(10)7(9)5(2)11-6/h4,9H,3H2,1-2H3/b6-4+ CPD-10207 cpd22602 MNXM9402 (2E)-2-butylidene-4-hydroxy-5-methyl-3(2H)-furanone (2E)-2-butylidene-4-hydroxy-5-methyl-3(2H)-furanone C9H12O3 168 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC/C=C\1/O[CH](C(=O)C1=O)C JJPKPKGALPXILL-FNORWQNLSA-N InChI=1S/C9H12O3/c1-3-4-5-7-9(11)8(10)6(2)12-7/h5,10H,3-4H2,1-2H3/b7-5+ CPD-10208 cpd22603 MNXM14208 2-butyl-4-hydroxy-5-methyl-3(2H)-furanone 2-butyl-4-hydroxy-5-methyl-3(2H)-furanone C9H13O3 169 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCC[CH]1O[CH](C(=O)C1=O)C NSQYDLCQAQCMGE-UHFFFAOYSA-N InChI=1S/C9H14O3/c1-3-4-5-7-9(11)8(10)6(2)12-7/h7,10H,3-5H2,1-2H3 CPD-10209 cpd22604 MNXM173965 (E)-4-[[3-(acetylhydroxyamino)propyl]-amino]-2-hydroxy-2-[2-[3-[hydroxy(1-oxo-2-decenyl)amino]propyl]amino]-2-oxoethyl]-4-oxobutanoic acid (E)-4-[[3-(acetylhydroxyamino)propyl]-amino]-2-hydroxy-2-[2-[3-[hydroxy(1-oxo-2-decenyl)amino]propyl]amino]-2-oxoethyl]-4-oxobutanoic acid C22H37N4O9 502 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCC/C=C/C(=O)N(CCCNC(=O)CC(C(=O)[O-])(CC(=O)NCCCN(C(=O)C)O)O)O XHCHLLAMGRBLGN-JXMROGBWSA-M InChI=1S/C22H38N4O9/c1-3-4-5-6-7-10-20(30)26(35)14-9-12-24-19(29)16-22(33,21(31)32)15-18(28)23-11-8-13-25(34)17(2)27/h7,10,33-35H,3-6,8-9,11-16H2,1-2H3,(H,23,28)(H,24,29)(H,31,32)/p-1/b10-7+ cpd22605 MNXM14756 4-hydroxy-5-methyl-2-propyl-3(2H)-furanone 4-hydroxy-5-methyl-2-propyl-3(2H)-furanone C8H11O3 155 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCC[CH]1O[CH](C(=O)C1=O)C DBYQGTLFSQKPCA-UHFFFAOYSA-N InChI=1S/C8H12O3/c1-3-4-6-8(10)7(9)5(2)11-6/h6,9H,3-4H2,1-2H3 CPD-10210 cpd22606 MNXM11608 furaneol (enol form) furaneol (enol form) C6H8O3 128 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C1=C(C)[OH+]C(=C1[O-])C IIGLVVZHSDZGOL-UHFFFAOYSA-M 76247;76248 InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h7-8H,1-2H3/p-1 CPD-10211 cpd22607 MNXM723070 methoxyfuraneol (keto form) methoxyfuraneol (keto form) C7H10O3 142 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[CH]1C(=C)O[CH](C1=O)C HMDB34230 InChI=1S/C7H9O3/c1-4-6(8)7(9-3)5(2)10-4/h1-3H3/q-1/CRV:4-1 CPD-10213 cpd22608 MNXM12248 methoxyfuraneol (enol form) methoxyfuraneol (enol form) C7H10O3 142 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(C)oc(c1O)C DFXVSSDSXIHULO-UHFFFAOYSA-N InChI=1S/C7H10O3/c1-4-6(8)7(9-3)5(2)10-4/h8H,1-3H3 CPD-10214 cpd22609 MNXM468763 2,5-dimethyl-4-hydroxy-3(2H)-furanone 6'O-malonyl-beta-D-glucopyranoside 2,5-dimethyl-4-hydroxy-3(2H)-furanone 6'O-malonyl-beta-D-glucopyranoside C12H17O9 305 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC2=C(C)O[CH](C2=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C12H17O9/c1-4-6(14)10(18-2)12(19-4)21-11-9(17)8(16)7(15)5(3-13)20-11/h5,7-9,11,13,15-17H,3H2,1-2H3/q-1/t5-,7-,8+,9-,11+/m1/s1/CRV:4-1 cpd22610 MNXM12418 N4-hydroxy-1-aminopropane N4-hydroxy-1-aminopropane C3H11N2O 90 ModelSEED 1 1 0 null 0 10000000 10000000 null null null ONCCC[NH3+] ANASLDNQNLOBFE-UHFFFAOYSA-O InChI=1S/C3H10N2O/c4-2-1-3-5-6/h5-6H,1-4H2/p+1 CPD-1022 cpd22611 MNXM12417 N4-acetyl-N4-hydroxy-1-aminopropane N4-acetyl-N4-hydroxy-1-aminopropane C5H13N2O2 132 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC(=O)N(CCC[NH3+])O GESGFMPICZBILN-UHFFFAOYSA-O 74403 InChI=1S/C5H12N2O2/c1-5(8)7(9)4-2-3-6/h9H,2-4,6H2,1H3/p+1 CPD-1023 cpd22612 MNXM164272 34alpha-deoxy-rifamycin W 34alpha-deoxy-rifamycin W C35H44NO10 639 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[CH]1[CH](C)/C=C(\C)/C(=O)c2c3C(=O)C=C(C(=O)c3c(c(c2[O-])C)O)NC(=O)/C(=C\C=C\[CH]([CH]([CH]([CH]([CH]([CH]([CH]1C)O)C)O)C)O)C)/C VFGOUSMZKMNRLA-YTWIXNGZSA-M InChI=1S/C35H45NO10/c1-14-10-9-11-15(2)35(46)36-22-13-23(37)24-25(32(43)21(8)33(44)26(24)34(22)45)29(40)17(4)12-16(3)28(39)19(6)31(42)20(7)30(41)18(5)27(14)38/h9-14,16,18-20,27-28,30-31,38-39,41-44H,1-8H3,(H,36,46)/p-1/b10-9+,15-11-,17-12+ CPD-10242 cpd22613 MNXM174267 (Z,Z)-9,12-Octadecadienoic acid (Z,Z)-9,12-Octadecadienoic acid C18H29O2 278 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC/C=C/C/C=C\C/C=C\CCCCCCCC(=O)[O-] DTOSIQBPPRVQHS-NSAMXNATSA-M InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/p-1/b4-3+,7-6-,10-9- CPD-10245 cpd22614 MNXM83070 6-sulfo-alpha-D-quinovose sulfoquinovose C6H11O8S 243.21 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C([C@H]1(OC(O)[C@H](O)[C@@H](O)[C@H](O)1))S(=O)(=O)[O-] QFBWOLBPVQLZEH-GASJEMHNSA-M 142956 InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5-,6+/m1/s1 C20829 CPD-21685 cpd22615 MNXM10467 16:2-delta9,12-CoA 16:2-delta9,12-CoA C37H58N7O17P3S 1001 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCC/C=C\C/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O CQXSJFXWARGOBE-PCRJDALTSA-J 76552;76889 InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h6-7,9-10,24-26,30-32,36,47-48H,4-5,8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b7-6-,10-9-/t26-,30-,31-,32+,36-/m1/s1 C21000 CPD-10254 cpd22616 MNXM10466 16:3-delta9,12,15-CoA 16:3-delta9,12,15-CoA C37H56N7O17P3S 999 ModelSEED -4 1 0 null 0 10000000 10000000 null null null C=CC/C=C\C/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O JDKLSTJMXDRYAJ-PCRJDALTSA-J 85914;86132 InChI=1S/C37H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h4,6-7,9-10,24-26,30-32,36,47-48H,1,5,8,11-23H2,2-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b7-6-,10-9-/t26-,30-,31-,32+,36-/m1/s1 CPD-10255 cpd22617 MNXM5380 5-pentadecatrienyl resorcinol 5-pentadecatrienyl resorcinol C21H30O2 314 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC/C=C\C/C=C\CCCCCCCc1cc(O)cc(c1)O OOXBEOHCOCMKAC-UTOQUPLUSA-N 52680 InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h2,4-5,7-8,16-18,22-23H,1,3,6,9-15H2/b5-4-,8-7- CPD-10256 cpd22618 MNXM5550 5-pentadecatrienyl resorcinol-3-methyl ether 5-pentadecatrienyl resorcinol-3-methyl ether C22H32O2 328 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC/C=C\C/C=C\CCCCCCCc1cc(O)cc(c1)OC GKGSHNPKQBMHTD-AFJQJTPPSA-N 52681 InChI=1S/C22H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19-22(18-20)24-2/h3,5-6,8-9,17-19,23H,1,4,7,10-16H2,2H3/b6-5-,9-8- CPD-10257 cpd22619 MNXM8546 dihydrosorgoleone dihydrosorgoleone C22H32O4 360 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC/C=C\C/C=C\CCCCCCCc1cc(OC)cc(c1O)O YCVAMKLKWGHZGC-AFJQJTPPSA-N InChI=1S/C22H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h3,5-6,8-9,17,23-25H,1,4,7,10-16H2,2H3/b6-5-,9-8- CPD-10258 cpd22620 MNXM21807 2-hydroxy-5-methoxy-3-[(Z,Z)-8',11',14'-pentadecatriene]-p-benzoquinone 2-hydroxy-5-methoxy-3-[(Z,Z)-8',11',14'-pentadecatriene]-p-benzoquinone C22H30O4 358 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC/C=C\C/C=C\CCCCCC/C=C\1/C(=O)[CH](OC)CC(=O)C1=O FGWRUVXUQWGLOX-AFJQJTPPSA-M 61098;61117 InChI=1S/C22H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/p-1/b6-5-,9-8- CPD-10259 cpd22621 MNXM145830 (3R)-3-hydroxy-stearoyl-CoA (3R)-3-hydroxy-stearoyl-CoA C39H66N7O18P3S 1049 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O WZMAIEGYXCOYSH-MKPUJKMASA-J 76374;76454 InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/t27-,28-,32-,33-,34+,38-/m1/s1 CPD-10261 cpd22622 MNXM781 16:1-delta9-CoA 16:1-delta9-CoA C37H60N7O17P3S 1003 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCCCCC/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O QBYOCCWNZAOZTL-MDMKAECGSA-J HMDB62516 53152;61540 InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,24-26,30-32,36,47-48H,4-8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b10-9-/t26-,30-,31-,32+,36-/m1/s1 C21072 CPD-10269 cpd22623 MNXM145695 (9E)-octadec-9-enoyl-CoA (9E)-octadec-9-enoyl-CoA C39H64N7O17P3S 1031 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O XDUHQPOXLUAVEE-MBEFLBOUSA-J 77537;78146 InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b12-11+/t28-,32-,33-,34+,38-/m1/s1 CPD-10270 cpd22624 MNXM3068 2-(hydroxyamino)-3-methylpentanoate 2-(hydroxyamino)-3-methylpentanoate C6H12NO3 147 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC[C@@H]([C@@H](C(=O)[O-])NO)C YEGAKLYOVHUQIJ-WHFBIAKZSA-M 61129;61131 InChI=1S/C6H13NO3/c1-3-4(2)5(7-10)6(8)9/h4-5,7,10H,3H2,1-2H3,(H,8,9)/p-1/t4-,5-/m0/s1 C20310 CPD-10271 cpd22625 MNXM3056 N,N-dihydroxy-L-isoleucine N,N-dihydroxy-L-isoleucine C6H12NO4 163 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC[C@@H]([C@@H](C(=O)[O-])N(O)O)C SCCQCCCXSLYFHJ-WHFBIAKZSA-M 61132;61133 InChI=1S/C6H13NO4/c1-3-4(2)5(6(8)9)7(10)11/h4-5,10-11H,3H2,1-2H3,(H,8,9)/p-1/t4-,5-/m0/s1 C20311 CPD-10272 cpd22626 MNXM1606 (E)-2-methylbutanal oxime (E)-2-methylbutanal oxime C5H11NO 101 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H](/C=N/O)CC SEWWFHKIKWFJNV-WHEKYOLUSA-N 134628;61134;61135 InChI=1S/C5H11NO/c1-3-5(2)4-6-7/h4-5,7H,3H2,1-2H3/b6-4+/t5-/m0/s1 C19491 CPD-10273 cpd22627 MNXM90382 (Z)-2-methylbutanal oxime (Z)-2-methylbutanal oxime C5H11NO 101 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H](/C=N\O)CC SEWWFHKIKWFJNV-XQRVVYSFSA-N 134629;61136 InChI=1S/C5H11NO/c1-3-5(2)4-6-7/h4-5,7H,3H2,1-2H3/b6-4- C20312 CPD-10274 cpd22628 MNXM3467 2-methylbutyronitrile 2-methylbutyronitrile C5H9N 83 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H](C#N)CC RCEJCSULJQNRQQ-UHFFFAOYSA-N 61669 InChI=1S/C5H9N/c1-3-5(2)4-6/h5H,3H2,1-2H3 CPD-10275 cpd22629 MNXM51429 (2E,4E,6E,8E,10E)-docosapentaenoic acid (2E,4E,6E,8E,10E)-docosapentaenoic acid C22H33O2 330 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C=C/C=C/C=C/C=C/C=C/CCCCCCCCCCC YEKFYCQGYMVFKR-MBFZXKRTSA-M InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h12-21H,2-11H2,1H3,(H,23,24)/p-1/b13-12+,15-14+,17-16+,19-18+,21-20+ CPD-10282 cpd22630 MNXM36756 3-oxo-behenoyl-CoA 3-oxo-behenoyl-CoA C43H72N7O18P3S 1103 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O RKCOGGUHKPTOQJ-GNSUAQHMSA-J HMDB60215 548829 52328;71451 InChI=1S/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-30,32,36-38,42,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/t32-,36-,37-,38+,42-/m1/s1 CE2250 CPD-10283 cpd22631 MNXM43945 (1,6)-beta-galactobiose (1,6)-beta-galactobiose C12H22O11 342 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC[C@H]2O[CH](O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O DLRVVLDZNNYCBX-JZSVMVJISA-N 62103 InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11?,12-/m1/s1 CPD-10299 cpd22632 MNXM507001 CPD-10301 CPD-10301 C10H19N5O5 289 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(C[CH](C(=O)[O-])[NH3+])N[CH](C(=O)[O-])CCCNC(=[NH2+])N QCGCETFHYOEVAI-UHFFFAOYSA-N InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14) cpd22633 MNXM169296 trigalacturonate trigalacturonate C18H23O19 546 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]1O[C@H](O[C@H]2[C@H](O[CH]([C@@H]([C@H]2O)O)O)C(=O)[O-])[C@@H]([C@H]([C@H]1O[C@H]1OC(=C[C@@H]([C@H]1O)O)C(=O)[O-])O)O LCLHHZYHLXDRQG-ZNKJPWOQSA-K InChI=1S/C18H26O19/c19-1-2(20)10(13(26)27)36-17(6(1)24)35-9-4(22)7(25)18(37-12(9)15(30)31)34-8-3(21)5(23)16(32)33-11(8)14(28)29/h1-12,16-25,32H,(H,26,27)(H,28,29)(H,30,31)/p-3/t1-,2+,3+,4+,5+,6+,7+,8+,9+,10-,11-,12-,16-,17?,18?/m0/s1 CPD-10309 cpd22634 MNXM49208 destruxin B destruxin B C30H51N5O7 593 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH]([CH]1NC(=O)[CH]2CCCN2C(=O)[CH](CC(C)C)OC(=O)CCNC(=O)[CH](N(C(=O)[CH](N(C1=O)C)C(C)C)C)C)C GNBHVMBELHWUIF-UHFFFAOYSA-N InChI=1S/C30H51N5O7/c1-10-19(6)24-29(40)34(9)25(18(4)5)30(41)33(8)20(7)26(37)31-14-13-23(36)42-22(16-17(2)3)28(39)35-15-11-12-21(35)27(38)32-24/h17-22,24-25H,10-16H2,1-9H3,(H,31,37)(H,32,38) CPD-10321 cpd22635 MNXM32275 1,3-dicyclohexylcarbodiimide 1,3-dicyclohexylcarbodiimide C13H22N2 206 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C1CCC(CC1)N=C=NC1CCCCC1 QOSSAOTZNIDXMA-UHFFFAOYSA-N 53090 InChI=1S/C13H22N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h12-13H,1-10H2 CPD-10322 cpd22636 MNXM43265 bafilomycin A1 bafilomycin A1 C35H58O9 622 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@H]1/C=C/C=C(\C)/C[C@H](C)[C@H](O)[C@@H](/C=C(/C=C(/C(=O)O[C@@H]1[C@H]([C@H]([C@@H](C1(O)C[C@@H](O)[C@@H]([C@H](O1)C(C)C)C)C)O)C)\OC)\C)C XDHNQDDQEHDUTM-JQWOJBOSSA-N 22689 InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33+,35+/m0/s1 CPD-10325 cpd22637 MNXM162651 alpha-L-fucopyranose alpha-L-fucopyranose C6H12O5 164 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](C)O[C@H]([C@H]([C@@H]1O)O)O SHZGCJCMOBCMKK-SXUWKVJYSA-N 42548 InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1 C20835 CPD-10329 cpd22638 MNXM167423 chlorophyll a' chlorophyll a' C55H74N4O5 870 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[C@H]1C2=C3[C@@H](CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)[C@@H](C4=Cc5n6[Mg]7(N34)n3c2c([CH]1O)c(c3C=c1n7c(=Cc6c(c5C)C=C)c(c1CC)C)C)C REFBLEJUPUPWLM-ZIKVDTMDSA-N InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,59,61H,1,14-25,27H2,2-12H3/b34-26+,44-28-,46-29-,47-30- chlaemr CPD-10334 cpd22639 MNXM46472 chlorophyll d chlorophyll d C54H72N4O6 872 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[C-]1C(=O)[CH]2[CH]3[CH]1[CH]1[C@@H](CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)[C@@H]([CH]4N1[Mg]15N3[CH]([CH]2C)Cc2n5c(Cc3n1c(C4)c(c3C=O)C)c(c2CC)C)C QXWRYZIMSXOOPY-SKHCYZARSA-M HMDB37256 38199 InChI=1S/C54H71N4O6.Mg/c1-12-38-34(7)42-27-46-40(29-59)36(9)41(56-46)26-43-35(8)39(51(57-43)49-50(54(62)63-11)53(61)48-37(10)44(58-52(48)49)28-45(38)55-42)22-23-47(60)64-25-24-33(6)21-15-20-32(5)19-14-18-31(4)17-13-16-30(2)3;/h24,26-32,35,39,50H,12-23,25H2,1-11H3,(H-,55,56,57,58,59,61);/q-1;+2/p-1/b33-24+;/t31-,32-,35+,39+,50-;/m1./s1 CPD-10335;CPD-18896 cpd22640 MNXM46468 chlorophyll c1 chlorophyll c1 C35H30N4O5 587 ModelSEED -2 1 0 null 0 10000000 10000000 null null null COC(=O)[CH]1C2=c3c(/C=C/C(=O)[O-])c(c4=Cc5n6[Mg]7(n34)n3c2c(C1=O)c(c3C=c1n7c(=Cc6c(c5C)C=C)c(c1CC)C)C)C DGNIJJSSARBJSH-QRKQXEOSSA-L 38202 InChI=1S/C35H32N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,10-14,31H,1,9H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b11-10+,22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-; CPD-10336 cpd22641 MNXM46470 chlorophyll c2 chlorophyll c2 C35H28N4O5 585 ModelSEED -2 1 0 null 0 10000000 10000000 null null null COC(=O)[CH]1C(=O)c2c3C1=c1c(/C=C/C(=O)[O-])c(c4=Cc5n6[Mg]7(n3c(c2C)C=c2n7c(=Cc6c(c5C)C=C)c(c2C=C)C)n14)C QDRBYWCRXZZVLY-QRKQXEOSSA-L 38203 InChI=1S/C35H30N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-14,31H,1-2H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b11-10+,22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-; CPD-10337 cpd22642 MNXM50472 2,5-cyclohexadiene-1,4-dione, 2,5-dibromo-3-methyl-6-(1-methylethyl)- 2,5-cyclohexadiene-1,4-dione, 2,5-dibromo-3-methyl-6-(1-methylethyl)- C10H10Br2O2 322 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C(=C(Br)C(=O)C(=C1Br)C(C)C)C GHHZELQYJPWSMG-UHFFFAOYSA-N 19371 InChI=1S/C10H10Br2O2/c1-4(2)6-8(12)9(13)5(3)7(11)10(6)14/h4H,1-3H3 CPD-10338 cpd22643 MNXM57602 iodonitrotetrazolium iodonitrotetrazolium C19H13IN5O2 470 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Ic1ccc(cc1)[n+]1nc(nn1c1ccc(cc1)N(=O)=O)c1ccccc1 YCMNFTXISHKEBZ-UHFFFAOYSA-N 75422 InChI=1S/C19H13IN5O2/c20-15-6-8-16(9-7-15)23-21-19(14-4-2-1-3-5-14)22-24(23)17-10-12-18(13-11-17)25(26)27/h1-13H/q+1 CPD-10339 cpd22644 MNXM17440 2,3,5,6-tetramethyl-p-benzoquinone 2,3,5,6-tetramethyl-p-benzoquinone C10H12O2 164 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C1[CH](C)C(=O)C(=C)[CH](C1=O)C WAMKWBHYPYBEJY-UHFFFAOYSA-N 42023;36789;42021 InChI=1S/C10H12O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H3 CPD-10343 cpd22645 MNXM18775 isovitexin 2''-O-rhamnoside isovitexin 2''-O-rhamnoside C27H29O14 578 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[CH]1O[CH]([CH]([CH]([CH]1O)O)O[CH]1O[CH](C)[CH]([CH]([CH]1O)O)O)c1c(=[O+])cc2c(c1[O-])c([O-])cc(o2)c1ccc(cc1)O BGPMMCPSTAYIEL-UHFFFAOYSA-M InChI=1S/C27H30O14/c1-9-19(32)22(35)24(37)27(38-9)41-26-23(36)20(33)16(8-28)40-25(26)18-13(31)7-15-17(21(18)34)12(30)6-14(39-15)10-2-4-11(29)5-3-10/h2-7,9,16,19-20,22-29,31-37H,8H2,1H3/p-1 CPD-10345 cpd22646 MNXM18776 isovitexin-7-O-beta-D-glucopyrano-2''O-rhamnoside isovitexin-7-O-beta-D-glucopyrano-2''O-rhamnoside C33H40O19 740 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]1O[CH](Oc2cc3oc(cc(=O)c3c(c2[CH]2O[CH](CO)[CH]([CH]([CH]2O[CH]2O[CH](C)[CH]([CH]([CH]2O)O)O)O)O)O)c2ccc(cc2)O)[CH]([CH]([CH]1O)O)O VSBVKAXEWZFVPV-UHFFFAOYSA-M InChI=1S/C33H40O19/c1-10-21(38)25(42)28(45)32(47-10)52-31-27(44)23(40)17(8-34)49-30(31)20-16(50-33-29(46)26(43)22(39)18(9-35)51-33)7-15-19(24(20)41)13(37)6-14(48-15)11-2-4-12(36)5-3-11/h2-7,10,17-18,21-23,25-36,38-46H,8-9H2,1H3/p-1 CPD-10348 cpd22647 MNXM18777 isovitexin-7-O-xyloside isovitexin-7-O-xyloside C26H28O14 564 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O YWTMOKNFGZQLRN-UHFFFAOYSA-M InChI=1S/C26H28O14/c27-7-16-20(32)22(34)23(35)25(39-16)18-15(40-26-24(36)19(31)12(30)8-37-26)6-14-17(21(18)33)11(29)5-13(38-14)9-1-3-10(28)4-2-9/h1-6,12,16,19-20,22-28,30-36H,7-8H2/p-1 CPD-10349 cpd22648 MNXM61830 methylacetoin methylacetoin C5H10O2 102 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)C(O)(C)C BNDRWEVUODOUDW-UHFFFAOYSA-N InChI=1S/C5H10O2/c1-4(6)5(2,3)7/h7H,1-3H3 CPD-10354 cpd22649 MNXM16520 capsiconiate capsiconiate C20H28O4 332 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(/C=C/COC(=O)CCCC/C=C/C(C)C)ccc1O ZEWSMOFWZCBFSU-OAMUUVBCSA-N InChI=1S/C20H28O4/c1-16(2)9-6-4-5-7-11-20(22)24-14-8-10-17-12-13-18(21)19(15-17)23-3/h6,8-10,12-13,15-16,21H,4-5,7,11,14H2,1-3H3/b9-6+,10-8+ CPD-10356 cpd22650 MNXM11162 CPD-10359 CPD-10359 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1Cc2c(O[C@@H]1c1c(*)c(*)c(c(c1*)*)*)c(*)c(c(c2*)*)* CPD-10359 cpd22651 MNXM149901 CPD-10363 CPD-10363 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H](OC(=O)*)COC(=O)*)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O 87082 C20991 CPD-10363 cpd22652 MNXM507002 CPD-10364 CPD-10364 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H](OC(=O)*)COC(=O)*)[C@@H]([C@H]([C@H]3O)O)O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O cpd22653 MNXM47916 curacin B curacin B C23H35NOS 373 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC[C@@H](CC/C(=C/C=C/CC/C=C\[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)/C)OC LUEYTMPPCOCKBX-KWYHTCOPSA-N 3961 InChI=1S/C23H35NOS/c1-5-11-21(25-4)15-14-18(2)12-9-7-6-8-10-13-20-17-26-23(24-20)22-16-19(22)3/h5,7,9-10,12-13,19-22H,1,6,8,11,14-17H2,2-4H3/b9-7+,13-10-,18-12+/t19-,20+,21-,22+/m0/s1 C11689 CPD-10376;CPD-10377 cpd22654 MNXM40381 aeruginosin 98-b aeruginosin 98-b C29H46N6O9S 654 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@H]([C@H](C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)NCCCCNC(=[NH2+])N)OS(=O)(=O)[O-])NC(=O)[C@@H](Cc1ccc(cc1)O)O)C InChI=1S/C29H46N6O9S/c1-3-17(2)25(34-27(39)24(37)14-18-6-9-20(36)10-7-18)28(40)35-22-16-21(44-45(41,42)43)11-8-19(22)15-23(35)26(38)32-12-4-5-13-33-29(30)31/h6-7,9-10,17,19,21-25,36-37H,3-5,8,11-16H2,1-2H3,(H,32,38)(H,34,39)(H4,30,31,33)(H,41,42,43)/t17-,19+,21-,22+,23+,24-,25-/m1/s1/CRV:45.6 CPD-10378 cpd22655 MNXM40382 aeruginosin A aeruginosin A C14H11N3O2 253 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH2+]=c1ccc2c(c1)n(C)c1c(n2)c(ccc1)C(=O)[O-] BYCCNAAWRIKPAF-UHFFFAOYSA-N InChI=1S/C14H11N3O2/c1-17-11-4-2-3-9(14(18)19)13(11)16-10-6-5-8(15)7-12(10)17/h2-7,15H,1H3,(H,18,19) CPD-10379 cpd22656 MNXM62113 microginin 690 microginin 690 C34H50N4O9S 690 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCC[C@@H]([C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])Cc1ccc(cc1)O)Cc1ccc(cc1)O)CCS(=O)C)C)O)[NH3+] LCOSSHYAIKTVFM-VKRCEVIMSA-N InChI=1S/C34H50N4O9S/c1-4-5-6-7-8-9-26(35)30(41)33(44)38(2)29(18-19-48(3)47)32(43)36-27(20-22-10-14-24(39)15-11-22)31(42)37-28(34(45)46)21-23-12-16-25(40)17-13-23/h10-17,26-30,39-41H,4-9,18-21,35H2,1-3H3,(H,36,43)(H,37,42)(H,45,46)/t26-,27-,28-,29-,30-,48?/m0/s1 CPD-10380 cpd22657 MNXM64835 motuporin motuporin C40H61N5O10 773 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CO[C@H]([C@H](C[CH](CC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](NC(=O)[C@@H](N(C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)[O-])C)CC)C(=O)[O-])C(C)C)C)C)Cc1ccccc1 MESJISIEDVKBAM-AUGMYIQTSA-L InChI=1S/C40H63N5O10/c1-10-30-37(49)44-34(40(53)54)26(7)36(48)43-33(22(2)3)38(50)41-28(25(6)35(47)42-29(39(51)52)18-19-32(46)45(30)8)17-16-23(4)20-24(5)31(55-9)21-27-14-12-11-13-15-27/h11-15,22-26,28-31,33-34H,10,16-21H2,1-9H3,(H,41,50)(H,42,47)(H,43,48)(H,44,49)(H,51,52)(H,53,54)/p-2/t23?,24-,25-,26-,28-,29+,30-,31-,33-,34+/m0/s1 CPD-10388 cpd22658 MNXM44460 bistratamide A bistratamide A C27H34N6O4S2 570 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1N[C@@H](C(C)C)C2=N[C@@H]([C@H](O2)C)C(=O)N[C@@H](C)C2=N[CH](C(=O)N[C@H](C3=N[CH]1CS3)Cc1ccccc1)CS2 WNSIWZVQPOAVNY-XKYJWWAMSA-N InChI=1S/C27H34N6O4S2/c1-13(2)20-25-33-21(15(4)37-25)24(36)28-14(3)26-30-18(11-38-26)22(34)29-17(10-16-8-6-5-7-9-16)27-31-19(12-39-27)23(35)32-20/h5-9,13-15,17-21H,10-12H2,1-4H3,(H,28,36)(H,29,34)(H,32,35)/t14-,15+,17-,18?,19?,20-,21-/m0/s1 CPD-10389 cpd22659 MNXM44461 bistratamide B bistratamide B C27H32N6O4S2 568 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC([CH]1NC(=O)c2csc(n2)[CH](NC(=O)[CH]2N=C([CH](NC(=O)[CH]3N=C1O[CH]3C)C)SC2)Cc1ccccc1)C BRLJUCBNCZSZRH-UHFFFAOYSA-O InChI=1S/C27H32N6O4S2/c1-13(2)20-25-33-21(15(4)37-25)24(36)28-14(3)26-30-18(11-38-26)22(34)29-17(10-16-8-6-5-7-9-16)27-31-19(12-39-27)23(35)32-20/h5-9,12-15,17-18,20-21H,10-11H2,1-4H3,(H,28,36)(H,29,34)(H,32,35)/p+1 CPD-10390 cpd22660 MNXM44462 bistratamide E bistratamide E C25H34N6O4S2 546 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H]1OC2=N[C@@H]1C(=O)N[C@@H](C(C)C)c1scc(n1)C(=O)N[C@H](c1nc(C(=O)N[C@H]2C(C)C)cs1)C(C)C USFFWHGVKNECEY-RUZYHRDJSA-N 65504 InChI=1S/C25H34N6O4S2/c1-10(2)16-23-31-19(13(7)35-23)22(34)30-18(12(5)6)25-27-15(9-37-25)21(33)29-17(11(3)4)24-26-14(8-36-24)20(32)28-16/h8-13,16-19H,1-7H3,(H,28,32)(H,29,33)(H,30,34)/t13-,16+,17+,18+,19+/m1/s1 CPD-10391 cpd22661 MNXM49040 dendroamide A dendroamide A C21H24N6O4S2 488 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H]1NC(=O)c2csc(n2)[C@@H](C)NC(=O)c2nc([C@H](NC(=O)c3nc1oc3C)C(C)C)sc2 MDIRDFOZMJDCMK-GPCCPHFNSA-N InChI=1S/C21H24N6O4S2/c1-8(2)14-21-25-13(7-33-21)17(29)23-10(4)20-24-12(6-32-20)16(28)22-9(3)19-27-15(11(5)31-19)18(30)26-14/h6-10,14H,1-5H3,(H,22,28)(H,23,29)(H,26,30)/t9-,10-,14-/m1/s1 CPD-10393 cpd22662 MNXM107349 obyanamide obyanamide C30H41N5O6S 599 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@H]1CC(=O)O[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)N([C@H](C(=O)N[C@H](c2nc(C(=O)N1)cs2)C)Cc1ccccc1)C HTERYHQTEBIQTA-USLAZGEGSA-N 66805 InChI=1S/C30H41N5O6S/c1-8-21-15-24(36)41-19(5)29(39)35(7)25(17(2)3)30(40)34(6)23(14-20-12-10-9-11-13-20)27(38)31-18(4)28-33-22(16-42-28)26(37)32-21/h9-13,16-19,21,23,25H,8,14-15H2,1-7H3,(H,31,38)(H,32,37)/t18-,19-,21-,23-,25-/m0/s1 CPD-10394 cpd22663 MNXM64980 nostocyclamide nostocyclamide C20H22N6O4S2 474 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@@H]1NC(=O)c2csc(n2)[C@H](NC(=O)c2nc(CNC(=O)c3nc1oc3C)sc2)C(C)C CRISVSOALHAQCE-LKFCYVNXSA-N InChI=1S/C20H22N6O4S2/c1-8(2)14-20-24-12(7-32-20)16(27)22-9(3)19-26-15(10(4)30-19)18(29)21-5-13-23-11(6-31-13)17(28)25-14/h6-9,14H,5H2,1-4H3,(H,21,29)(H,22,27)(H,25,28)/t9-,14+/m0/s1 CPD-10395 cpd22664 MNXM64981 nostocyclamide M nostocyclamide M C20H22N6O4S3 506 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCC[C@H]1NC(=O)c2csc(n2)CNC(=O)c2nc([C@@H](NC(=O)c3nc1sc3)C)oc2C DMFUPHMBLSJHNR-GXSJLCMTSA-N InChI=1S/C20H22N6O4S3/c1-9-19-26-15(10(2)30-19)18(29)21-6-14-23-12(7-32-14)17(28)24-11(4-5-31-3)20-25-13(8-33-20)16(27)22-9/h7-9,11H,4-6H2,1-3H3,(H,21,29)(H,22,27)(H,24,28)/t9-,11+/m0/s1 CPD-10396 cpd22665 MNXM80606 raocyclamide A raocyclamide A C27H30N6O5S 550 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@@H]([C@@H]1NC(=O)c2coc(n2)[C@H](C)NC(=O)[C@@H]2N=C([C@H](NC(=O)c3nc1sc3)Cc1ccccc1)OC2)C PNCLWRPJCHTJRB-XJSPYZKOSA-N InChI=1S/C27H30N6O5S/c1-4-14(2)21-27-32-20(13-39-27)24(36)29-17(10-16-8-6-5-7-9-16)26-31-18(12-38-26)22(34)28-15(3)25-30-19(11-37-25)23(35)33-21/h5-9,11,13-15,17-18,21H,4,10,12H2,1-3H3,(H,28,34)(H,29,36)(H,33,35)/t14-,15-,17+,18+,21-/m0/s1 CPD-10398 cpd22666 MNXM80607 raocyclamide B raocyclamide B C27H32N6O6S 568 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH]([CH]1NC(=O)c2coc(n2)[CH](C)NC(=O)[CH](NC(=O)[CH](NC(=O)c2nc1sc2)Cc1ccccc1)CO)C YHWCLQASEOOYBT-UHFFFAOYSA-N InChI=1S/C27H32N6O6S/c1-4-14(2)21-27-32-20(13-40-27)25(38)29-17(10-16-8-6-5-7-9-16)22(35)30-18(11-34)23(36)28-15(3)26-31-19(12-39-26)24(37)33-21/h5-9,12-15,17-18,21,34H,4,10-11H2,1-3H3,(H,28,36)(H,29,38)(H,30,35)(H,33,37) CPD-10399 cpd22667 MNXM83590 tenuecyclamide A tenuecyclamide A C19H20N6O4S2 460 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH]1NC(=O)c2nc(oc2C)[C@H](C)NC(=O)c2nc([CH](NC(=O)c3nc1sc3)C)sc2 VSHFFGIAFGCZHA-UEJVZZJDSA-N InChI=1S/C19H20N6O4S2/c1-7-17-25-13(10(4)29-17)16(28)22-9(3)19-24-12(6-31-19)15(27)21-8(2)18-23-11(5-30-18)14(26)20-7/h5-9H,1-4H3,(H,20,26)(H,21,27)(H,22,28)/t7-,8?,9?/m0/s1 CPD-10401 cpd22668 MNXM83591 tenuecyclamide C tenuecyclamide C C20H22N6O4S3 506 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCC[C@@H]1NC(=O)c2csc(n2)CNC(=O)c2nc([C@@H](NC(=O)c3nc1sc3)C)oc2C DMFUPHMBLSJHNR-ONGXEEELSA-N InChI=1S/C20H22N6O4S3/c1-9-19-26-15(10(2)30-19)18(29)21-6-14-23-12(7-32-14)17(28)24-11(4-5-31-3)20-25-13(8-33-20)16(27)22-9/h7-9,11H,4-6H2,1-3H3,(H,21,29)(H,22,27)(H,24,28)/t9-,11-/m0/s1 CPD-10402 cpd22669 MNXM88469 ulongamide F ulongamide F C30H49N5O6S 607 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC[C@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](OC(=O)[C@H]1C)[C@H](CC)C)C(C)C)C)C(C)C LOMSNBSLWHBACM-LNJFAXJLSA-N InChI=1S/C30H49N5O6S/c1-11-13-20-18(8)30(40)41-24(17(7)12-2)27(38)34-22(15(3)4)29(39)35(10)23(16(5)6)26(37)31-19(9)28-33-21(14-42-28)25(36)32-20/h14-20,22-24H,11-13H2,1-10H3,(H,31,37)(H,32,36)(H,34,38)/t17-,18-,19-,20+,22-,23-,24-/m0/s1 CPD-10404 cpd22670 MNXM83206 symplostatin 1 symplostatin 1 C43H72N6O6S 798 ModelSEED 2 1 0 null 0 10000000 10000000 null null null CC[C@@H]([CH]([NH+]([C@H](C(=O)NC(=O)[C@H]([C@H](CC)C)[NH+](C)C)C(C)C)C)[C@@H](CC(=O)N1CCC[C@H]1[CH]([C@H](C(=O)N[C@@H](c1nccs1)Cc1ccccc1)C)OC)OC)C QUBPPXJLERPMJG-KHXKPWQOSA-N InChI=1S/C43H70N6O6S/c1-13-28(5)37(48(10)36(27(3)4)41(52)46-42(53)38(47(8)9)29(6)14-2)34(54-11)26-35(50)49-23-18-21-33(49)39(55-12)30(7)40(51)45-32(43-44-22-24-56-43)25-31-19-16-15-17-20-31/h15-17,19-20,22,24,27-30,32-34,36-39H,13-14,18,21,23,25-26H2,1-12H3,(H,45,51)(H,46,52,53)/t28-,29-,30+,32+,33-,34+,36-,37?,38-,39?/m0/s1 CPD-10406 cpd22671 MNXM81704 scyptolin A scyptolin A C45H69ClN8O14 980 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]1[C@H](C)OC(=O)[CH](NC(=O)[C@H](Cc2ccc(c(c2)Cl)O)N(C)C(=O)[C@H](N2C(=O)[C@H](NC(=O)[C@@H](NC1=O)CC(C)C)CC[CH]2O)[C@@H](O)C)C(C)C)[C@H](O)C)C IZUSQHCHSMJXLV-KZVJGMRKSA-N InChI=1S/C45H69ClN8O14/c1-11-12-32(58)47-22(6)38(60)51-35(23(7)55)41(63)52-36-25(9)68-45(67)34(21(4)5)50-40(62)30(19-26-13-15-31(57)27(46)18-26)53(10)44(66)37(24(8)56)54-33(59)16-14-28(43(54)65)48-39(61)29(17-20(2)3)49-42(36)64/h13,15,18,20-25,28-30,33-37,55-57,59H,11-12,14,16-17,19H2,1-10H3,(H,47,58)(H,48,61)(H,49,64)(H,50,62)(H,51,60)(H,52,63)/t22-,23+,24-,25-,28+,29-,30-,33?,34?,35-,36-,37+/m0/s1 CPD-10407 cpd22672 MNXM81619 schizopeptin 791 schizopeptin 791 C42H60N7O8 791 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC[C@@H]([C@H](C(=O)[O-])NC(=O)N[C@@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N(C(=O)[C@H](NC(=O)[C@@H](NC1=O)[C@H](CC)C)CCc1ccccc1)C)C)C UHGIIADZWWCEKS-ZOTLXPJXSA-M InChI=1S/C42H61N7O8/c1-7-26(3)34-39(53)44-32(23-22-29-17-11-9-12-18-29)40(54)49(6)28(5)36(50)45-33(25-30-19-13-10-14-20-30)37(51)43-24-16-15-21-31(38(52)47-34)46-42(57)48-35(41(55)56)27(4)8-2/h9-14,17-20,26-28,31-35H,7-8,15-16,21-25H2,1-6H3,(H,43,51)(H,44,53)(H,45,50)(H,47,52)(H,55,56)(H2,46,48,57)/p-1/t26-,27-,28-,31+,32+,33-,34-,35+/m0/s1 CPD-10408 cpd22673 MNXM6667 CPD-10414 CPD-10414 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1Cc2c(O[C@@H]1c1c(*)c(*)c(c(c1*)*)*)c(*)c(c(c2*)*)* 134086 C15598 CPD-10414 cpd22674 MNXM55647 gramicidin B gramicidin B C97H139N19O17 1841 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCCNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C(C)C)NC=O)C)CC(C)C)C)CC(C)C)CC(C)C)CC(C)C LQSMEVHEYXACJP-DSHASFMGSA-I InChI=1S/C97H139N19O17/c1-51(2)38-71(106-84(120)59(17)104-79(119)49-102-94(130)80(55(9)10)103-50-118)87(123)105-60(18)85(121)114-82(57(13)14)96(132)116-83(58(15)16)97(133)115-81(56(11)12)95(131)113-78(45-64-48-101-70-35-27-24-32-67(64)70)93(129)109-72(39-52(3)4)88(124)110-75(42-61-28-20-19-21-29-61)91(127)107-74(41-54(7)8)90(126)112-77(44-63-47-100-69-34-26-23-31-66(63)69)92(128)108-73(40-53(5)6)89(125)111-76(86(122)98-36-37-117)43-62-46-99-68-33-25-22-30-65(62)68/h19-35,46-48,50-60,71-78,80-83,99-101,117H,36-45,49H2,1-18H3,(H,98,122)(H,102,130)(H,103,118)(H,104,119)(H,105,123)(H,106,120)(H,107,127)(H,108,128)(H,109,129)(H,110,124)(H,111,125)(H,112,126)(H,113,131)(H,114,121)(H,115,133)(H,116,132)/p-5/t59-,60-,71+,72+,73+,74+,75-,76-,77-,78-,80-,81+,82+,83-/m0/s1 CPD-10416 cpd22675 MNXM55648 gramicidin C gramicidin C C97H139N19O18 1857 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCCNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C(C)C)NC=O)C)CC(C)C)C)CC(C)C)CC(C)C)CC(C)C HABZTEMEEGKJMS-ZVOVLZPRSA-I InChI=1S/C97H139N19O18/c1-50(2)37-71(106-84(121)58(17)104-79(120)48-102-94(131)80(54(9)10)103-49-118)87(124)105-59(18)85(122)114-82(56(13)14)96(133)116-83(57(15)16)97(134)115-81(55(11)12)95(132)113-78(44-63-47-101-70-30-24-21-27-67(63)70)93(130)109-72(38-51(3)4)88(125)110-75(41-60-31-33-64(119)34-32-60)91(128)107-74(40-53(7)8)90(127)112-77(43-62-46-100-69-29-23-20-26-66(62)69)92(129)108-73(39-52(5)6)89(126)111-76(86(123)98-35-36-117)42-61-45-99-68-28-22-19-25-65(61)68/h19-34,45-47,49-59,71-78,80-83,99-101,117,119H,35-44,48H2,1-18H3,(H,98,123)(H,102,131)(H,103,118)(H,104,120)(H,105,124)(H,106,121)(H,107,128)(H,108,129)(H,109,130)(H,110,125)(H,111,126)(H,112,127)(H,113,132)(H,114,122)(H,115,134)(H,116,133)/p-5/t58-,59-,71+,72+,73+,74+,75-,76-,77-,78-,80-,81+,82+,83-/m0/s1 CPD-10417 cpd22676 MNXM40383 aeruginosin B aeruginosin B C14H10N3O5S 333 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1cc(cc2c1nc1ccc(=[NH2+])cc1n2C)S(=O)(=O)[O-] InChI=1S/C14H11N3O5S/c1-17-11-4-7(15)2-3-10(11)16-13-9(14(18)19)5-8(6-12(13)17)23(20,21)22/h2-6,15H,1H3,(H,18,19)(H,20,21,22)/b15-7+/CRV:23.6 CPD-10422 cpd22677 MNXM60860 m-nitrobenzenesulfonate m-nitrobenzenesulfonate C6H4NO5S 203 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=N(=O)c1cccc(c1)S(=O)(=O)[O-] InChI=1S/C6H5NO5S/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H,10,11,12)/CRV:7.5,13.6 CPD-10423 cpd22678 MNXM32253 1,3-benzenedisulfonate 1,3-benzenedisulfonate C6H4O6S2 238 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)c1cccc(c1)S(=O)(=O)[O-] WRUAHXANJKHFIL-UHFFFAOYSA-L 73941 InChI=1S/C6H6O6S2/c7-13(8,9)5-2-1-3-6(4-5)14(10,11)12/h1-4H,(H,7,8,9)(H,10,11,12)/p-2 CPD-10428 cpd22679 MNXM471628 2-(4-sulfophenyl)butyrate 2-(4-sulfophenyl)butyrate C10H10O5S 244 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CC[CH](c1ccc(cc1)S(=O)(=O)[O-])C(=O)[O-] InChI=1S/C10H12O5S/c1-2-9(10(11)12)7-3-5-8(6-4-7)16(13,14)15/h3-6,9H,2H2,1H3,(H,11,12)(H,13,14,15)/CRV:16.6 cpd22680 MNXM511664 EDS EDS C2H4O6S2 190 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)CCS(=O)(=O)[O-] InChI=1S/C2H6O6S2/c3-9(4,5)1-2-10(6,7)8/h1-2H2,(H,3,4,5)(H,6,7,8)/CRV:9.6,10.6 cpd22681 MNXM47276 clomethiazole clomethiazole C6H8ClNS 161 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1ncsc1CCCl PCLITLDOTJTVDJ-UHFFFAOYSA-N 92875 InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3 CPD-10432 cpd22682 MNXM78190 propanesulfonate propanesulfonate C3H7O3S 124 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCS(=O)(=O)[O-] InChI=1S/C3H8O3S/c1-2-3-7(4,5)6/h2-3H2,1H3,(H,4,5,6)/CRV:7.6 CPD-10435 cpd22683 MNXM479775 2-HADNT O-glucoside 2-HADNT O-glucoside C13H17N3O10 375 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](ONc2cc(cc(c2C)N(=O)=O)N(=O)=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C13H17N3O10/c1-5-7(2-6(15(21)22)3-8(5)16(23)24)14-26-13-12(20)11(19)10(18)9(4-17)25-13/h2-3,9-14,17-20H,4H2,1H3/t9-,10-,11+,12-,13?/m1/s1/CRV:15.5,16.5 cpd22684 MNXM479774 2-HADNT C-glucoside 2-HADNT C-glucoside C13H17N3O10 375 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH]([C@@H]([C@H]([C@@H]1O)O)O)c1c(cc(c(c1NO)C)N(=O)=O)N(=O)=O InChI=1S/C13H17N3O10/c1-4-5(15(22)23)2-6(16(24)25)8(9(4)14-21)13-12(20)11(19)10(18)7(3-17)26-13/h2,7,10-14,17-21H,3H2,1H3/t7-,10-,11+,12-,13?/m1/s1/CRV:15.5,16.5 cpd22685 MNXM480672 2-NO-4,6-dinitrotoluene 2-NO-4,6-dinitrotoluene C7H5N3O5 211 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=Nc1cc(cc(c1C)N(=O)=O)N(=O)=O InChI=1S/C7H5N3O5/c1-4-6(8-11)2-5(9(12)13)3-7(4)10(14)15/h2-3H,1H3/CRV:9.5,10.5 cpd22686 MNXM478432 2-ADNT glucoside 2-ADNT glucoside C13H17N3O9 359 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](Nc2cc(cc(c2C)N(=O)=O)N(=O)=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C13H17N3O9/c1-5-7(2-6(15(21)22)3-8(5)16(23)24)14-13-12(20)11(19)10(18)9(4-17)25-13/h2-3,9-14,17-20H,4H2,1H3/t9-,10-,11+,12-,13?/m1/s1/CRV:15.5,16.5 cpd22687 MNXM487331 4-NO-2,6-dinitrotoluene 4-NO-2,6-dinitrotoluene C7H5N3O5 211 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=Nc1cc(N(=O)=O)c(c(c1)N(=O)=O)C InChI=1S/C7H5N3O5/c1-4-6(9(12)13)2-5(8-11)3-7(4)10(14)15/h2-3H,1H3/CRV:9.5,10.5 cpd22688 MNXM486428 4-ADNT glucoside 4-ADNT glucoside C13H17N3O9 359 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](Nc2cc(N(=O)=O)c(c(c2)N(=O)=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C13H17N3O9/c1-5-7(15(21)22)2-6(3-8(5)16(23)24)14-13-12(20)11(19)10(18)9(4-17)25-13/h2-3,9-14,17-20H,4H2,1H3/t9-,10-,11+,12-,13?/m1/s1/CRV:15.5,16.5 cpd22689 MNXM487044 4-HADNT C-glucoside 4-HADNT C-glucoside C13H17N3O10 375 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH]([C@@H]([C@H]([C@@H]1O)O)O)c1c(NO)cc(c(c1N(=O)=O)C)N(=O)=O InChI=1S/C13H17N3O10/c1-4-6(15(22)23)2-5(14-21)8(9(4)16(24)25)13-12(20)11(19)10(18)7(3-17)26-13/h2,7,10-14,17-21H,3H2,1H3/t7-,10-,11+,12-,13?/m1/s1/CRV:15.5,16.5 cpd22690 MNXM487045 4-HADNT O-glucoside 4-HADNT O-glucoside C13H17N3O10 375 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](ONc2cc(N(=O)=O)c(c(c2)N(=O)=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C13H17N3O10/c1-5-7(15(21)22)2-6(3-8(5)16(23)24)14-26-13-12(20)11(19)10(18)9(4-17)25-13/h2-3,9-14,17-20H,4H2,1H3/t9-,10-,11+,12-,13?/m1/s1/CRV:15.5,16.5 cpd22691 MNXM507003 CPD-10464 CPD-10464 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H]1O[C@@](C[C@@H]([C@H]1NC(=O)C)O)(O[C@@H]([C@H]([C@@H]1O[C@](O*)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)[O-])O)CO)C(=O)[O-])O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@H](O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O*)O)NC(=O)C)C(=O)[O-])CO)O)NC(=O)C)C(=O)[O-] cpd22692 MNXM148896 CPD-10465 CPD-10465 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H]1O[C@@](C[C@@H]([C@H]1NC(=O)C)O)(O[C@@H]([C@H]([C@@H]1O[C@](O*)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)[O-])O)CO)C(=O)[O-])O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@H](O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O*)OC(=O)C)NC(=O)C)C(=O)[O-])CO)O)NC(=O)C)C(=O)[O-] CPD-10465 cpd22693 MNXM52686 ethanethiol ethanethiol C2H6S 62 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCS DNJIEGIFACGWOD-UHFFFAOYSA-N InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3 CPD-10467 cpd22694 MNXM8065 2-hydroxy-4-methylthiobutanoate 2-hydroxy-4-methylthiobutanoate C5H9O3S 150 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](CCSC)O ONFOSYPQQXJWGS-UHFFFAOYSA-M HMDB37115 InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1 CPD-10468 cpd22695 MNXM486792 4-dimethylsulfonio-2-hydroxybutyrate 4-dimethylsulfonio-2-hydroxybutyrate C6H12O3S 164 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH](C(=O)[O-])CC[S+](C)C InChI=1S/C6H12O3S/c1-10(2)4-3-5(7)6(8)9/h5,7H,3-4H2,1-2H3/CRV:8-1,10+1 cpd22696 MNXM511568 DMSP-amine DMSP-amine C5H15NS 120 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [NH3+]CCC[S+](C)C InChI=1S/C5H14NS/c1-7(2)5-3-4-6/h3-6H2,1-2H3/q+1/CRV:7+1 cpd22697 MNXM8110 3-dimethylsulfoniopropionaldehyde 3-dimethylsulfoniopropionaldehyde C5H11OS 119 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=CCC[S+](C)C OISJAAYQHIBAQP-UHFFFAOYSA-N 74027 InChI=1S/C5H11OS/c1-7(2)5-3-4-6/h4H,3,5H2,1-2H3/q+1 CPD-10472 cpd22698 MNXM511569 DMSP-CoA DMSP-CoA C26H41N7O17P3S2 883 ModelSEED -3 1 0 null 0 10000000 10000000 null null null C[S+](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C InChI=1S/C26H44N7O17P3S2/c1-26(2,21(37)24(38)29-7-5-16(34)28-8-9-54-17(35)6-10-55(3)4)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,5-12H2,1-4H3,(H7-,27,28,29,30,31,34,38,39,40,41,42,43,44,45)/t15-,19-,20-,21+,25-/m1/s1/CRV:44-1,55+1 cpd22699 MNXM1094 (24R)-cholest-5-ene-3-beta,7-alpha,24-triol (24R)-cholest-5-ene-3-beta,7-alpha,24-triol C27H46O3 418 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@]2(C(=C[C@H]([C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@H](C(C)C)O)C)C)O)C1)C ZNCHPOYZMVVJCK-DIPBILQQSA-N HMDB11644 50518;58823 InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23-,24-,25+,26+,27-/m1/s1 CPD-10481 cpd22700 MNXM9250 alpha-D-xylosyl-(1->6)-beta-D-glucosyl- (1->4)-beta-D-glucosyl-(6->1)-alpha-D-xylose alpha-D-xylosyl-(1->6)-beta-D-glucosyl- (1->4)-beta-D-glucosyl-(6->1)-alpha-D-xylose C22H38O19 606 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)CO[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1[C@@H](CO[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)O HHXODKCLMMLNCM-ABVJEWOGSA-N InChI=1S/C22H38O19/c23-5-1-35-20(15(31)9(5)25)37-3-7-11(27)12(28)17(33)22(40-7)41-18-8(39-19(34)14(30)13(18)29)4-38-21-16(32)10(26)6(24)2-36-21/h5-34H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+/m1/s1 CPD-10498 cpd22701 MNXM11105 cis-indole-2,3-dihydrodiol cis-indole-2,3-dihydrodiol C8H9NO2 151 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1[C@@H](O)Nc2c1cccc2 MLCFNGQWWKZFBD-HTQZYQBOSA-N InChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,7-11H/t7-,8-/m1/s1 CPD-10523 cpd22702 MNXM18650 cystoceva cystoceva C16H10N2O2 262 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1c2ccccc2N/C/1=C\1/[NH+]=c2c(=C1[O-])cccc2 COHYTHOBJLSHDF-BUHFOSPRSA-N InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H/b14-13+ CPD-10525 cpd22703 MNXM511453 dilauroyl lecithin dilauroyl lecithin C32H64NO8P 621 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-] InChI=1S/C32H64NO8P/c1-6-8-10-12-14-16-18-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33(3,4)5)41-32(35)25-23-21-19-17-15-13-11-9-7-2/h30H,6-29H2,1-5H3/CRV:33+1,36-1 cpd22704 MNXM62660 muricholate muricholate C24H39O5 408 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@@H]1CC[C@]2([CH](C1)[CH](O)[CH]([CH]1[CH]2CC[C@]2([CH]1CC[CH]2[C@@H](CCC(=O)[O-])C)C)O)C DKPMWHFRUGMUKF-JDDNAIEOSA-M HMDB00865 134216 InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17+,18+,20+,21?,22?,23-,24-/m1/s1 cpd22705 MNXM14610 3-O-beta-D-glucoside digitoxigenin 3-O-beta-D-glucoside digitoxigenin C29H44O9 536 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]1O[CH](O[CH]2CCC3([CH](C2)CC[CH]2[C@@H]3CCC3(C2(O)CC[CH]3C2=CC(=O)OC2)C)C)[C@@H]([CH]([C@@H]1O)O)O SIOBAQCQOIAHDX-XIGSSYLYSA-N InChI=1S/C29H43O9/c1-27-8-5-17(37-26-25(34)24(33)23(32)21(13-30)38-26)12-16(27)3-4-20-19(27)6-9-28(2)18(7-10-29(20,28)35)15-11-22(31)36-14-15/h11,14,16-21,23-26,30,32-35H,3-10,12-13H2,1-2H3/q-1/t16?,17?,18?,19-,20?,21?,23+,24?,25+,26?,27?,28?,29?/m0/s1 CPD-10536 cpd22706 MNXM50693 Cerberigenin Cerberigenin C23H34O4 374 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1CCC2([CH](C1)CC[CH]1[C@@H]2CCC2(C1(O)CC[CH]2C1=CC(=O)OC1)C)C WGESFQLZRYXESS-BGTVMMHMSA-N 42219;38073;42214 InChI=1S/C23H33O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,13,15-19,24,26H,3-10,12H2,1-2H3/q-1/t15-,16+,17+,18+,19-,21+,22-,23+/m1/s1 CPD-10537 cpd22707 MNXM8540 digiproside digiproside C29H44O8 520 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1OCC(=C1)[CH]1CCC2(C1(C)CC[C@H]1[CH]2CC[CH]2C1(C)CC[CH](C2)O[CH]1O[CH](C)[CH]([CH]([C@H]1O)O)O)O SXHQZODHCQDQHK-ROAUBKGHSA-N InChI=1S/C29H43O8/c1-15-23(31)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(30)35-14-16/h12,14-15,17-21,23-26,31-34H,4-11,13H2,1-3H3/q-1/t15?,17?,18?,19?,20-,21?,23?,24?,25+,26?,27?,28?,29?/m0/s1 CPD-10538 cpd22708 MNXM11688 glucodigifucoside glucodigifucoside C35H54O13 682 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]1O[CH](O[CH]2[CH](C)O[CH]([C@@H]([CH]2O)O)O[CH]2CCC3([CH](C2)CC[CH]2[C@@H]3CCC3(C2(O)CC[CH]3C2=CC(=O)OC2)C)C)[C@@H]([CH]([C@@H]1O)O)O METBWQZCFFHSQR-DRXAPGJDSA-N InChI=1S/C35H53O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12,15-16,18-23,25-32,36,38-43H,4-11,13-14H2,1-3H3/q-1/t16?,18?,19?,20?,21-,22?,23?,25+,26?,27?,28+,29+,30?,31?,32?,33?,34?,35?/m0/s1 CPD-10539 cpd22709 MNXM17279 digitoxigenin 3-O-beta-D-quinovoside digitoxigenin 3-O-beta-D-quinovoside C29H44O8 520 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1OCC(=C1)[CH]1CCC2(C1(C)CC[C@H]1[CH]2CC[CH]2C1(C)CC[CH](C2)O[CH]1O[CH](C)[C@H]([CH]([C@H]1O)O)O)O SXHQZODHCQDQHK-RKBURUEZSA-N InChI=1S/C29H43O8/c1-15-23(31)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(30)35-14-16/h12,14-15,17-21,23-26,31-34H,4-11,13H2,1-3H3/q-1/t15?,17?,18?,19?,20-,21?,23+,24?,25+,26?,27?,28?,29?/m0/s1 CPD-10540 cpd22710 MNXM55130 glucodigitoxigenin 3-O-beta-D-quinovoside glucodigitoxigenin 3-O-beta-D-quinovoside C35H54O14 698 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]1O[CH](O[C@@H]2[CH](C)O[CH]([C@@H]([CH]2O)O)O[CH]2C[CH](O)C3([CH](C2)CC[CH]2[C@@H]3CCC3(C2(O)CC[CH]3C2=CC(=O)OC2)C)C)[C@@H]([CH]([C@@H]1O)O)O WSLMWOOLWWUFCA-DFMQWJCXSA-N InChI=1S/C35H53O14/c1-15-30(49-32-28(42)26(40)25(39)22(13-36)48-32)27(41)29(43)31(46-15)47-18-11-17-4-5-21-20(34(17,3)23(37)12-18)6-8-33(2)19(7-9-35(21,33)44)16-10-24(38)45-14-16/h10,14-15,17-23,25-32,36-37,39-44H,4-9,11-13H2,1-3H3/q-1/t15?,17?,18?,19?,20-,21?,22?,23?,25+,26?,27?,28+,29+,30+,31?,32?,33?,34?,35?/m0/s1 CPD-10541 cpd22711 MNXM165226 UDP-fucose UDP-fucose C15H22N2O16P2 550 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2O[C@H](C)[C@@H]([CH]([C@H]2O)O)O)[O-])[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O DRDCJEIZVLVWNC-GDPWQPDUSA-L InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-2/t5-,6-,8+,9-,10?,11-,12-,13-,14-/m1/s1 CPD-10542 cpd22712 MNXM7871 UDP-quinovose UDP-quinovose C15H22N2O16P2 550 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2O[C@H](C)[C@H]([CH]([C@H]2O)O)O)[O-])[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O DRDCJEIZVLVWNC-QPFHXYRZSA-L InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-2/t5-,6-,8-,9-,10?,11-,12-,13-,14-/m1/s1 CPD-10544 cpd22713 MNXM12249 IAA methyl ester IAA methyl ester C11H11NO2 189 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)Cc1c[nH]c2c1cccc2 KTHADMDGDNYQRX-UHFFFAOYSA-N HMDB29738 72782 InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3 C20635 CE2122 CPD-10546 cpd22714 MNXM39035 2-phenylbenzo(h)chromen-4-one 2-phenylbenzo(h)chromen-4-one C19H12O2 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1cc(oc2c1ccc1c2cccc1)c1ccccc1 VFMMPHCGEFXGIP-UHFFFAOYSA-N 76995 InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H CPD-10550 cpd22715 MNXM101151 4-hydroxy-2,3-pentanedione-5-phosphate 4-hydroxy-2,3-pentanedione-5-phosphate C5H7O7P 212 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@H](C(=O)C(=O)C)COP(=O)([O-])[O-] DTZHMTDUIGHESZ-BYPYZUCNSA-L 71677;71684 InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4,7H,2H2,1H3,(H2,9,10,11)/p-2/t4-/m0/s1 C20959 CPD-10551 cpd22716 MNXM14490 (3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholestane-5-carboxylic acid (3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholestane-5-carboxylic acid C28H47O5 464 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@]2([C@]1(C)CC[C@H](C2)O)C(=O)[O-])C)C JIFNDZCDNLFAKC-YAODFNMUSA-M HMDB02163 89753 InChI=1S/C28H48O5/c1-16(2)7-6-8-17(3)19-9-10-20-24-21(13-23(31)27(19,20)5)26(4)12-11-18(29)14-28(26,25(32)33)15-22(24)30/h16-24,29-31H,6-15H2,1-5H3,(H,32,33)/p-1/t17-,18-,19-,20+,21+,22-,23+,24+,26-,27-,28+/m1/s1 CPD-10552 cpd22717 MNXM64916 norcholate norcholate C23H37O5 394 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@@H]1CC[C@]2([CH](C1)C[C@H]([CH]1[CH]2C[C@H](O)[C@]2([CH]1CC[C@@H]2[CH](CC(=O)[O-])C)C)O)C SHUYNJFEXPRUGR-HVRPCISWSA-M InChI=1S/C23H38O5/c1-12(8-20(27)28)15-4-5-16-21-17(11-19(26)23(15,16)3)22(2)7-6-14(24)9-13(22)10-18(21)25/h12-19,21,24-26H,4-11H2,1-3H3,(H,27,28)/p-1/t12?,13?,14-,15-,16?,17?,18-,19+,21?,22+,23-/m1/s1 CPD-10553 cpd22718 MNXM157457 lithocholoyl-CoA lithocholoyl-CoA C45H70N7O18P3S 1125 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[CH]2[C@@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C)C)C MHVCMYOMCROIEL-FYYKUXHTSA-J HMDB62740 87438;87769 InChI=1S/C45H74N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-32,36-38,42,53,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t25-,26-,27-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C21449 CPD-10557 cpd22719 MNXM41856 aminomethanesulfonate aminomethanesulfonate CH5NO3S 111 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]CS(=O)(=O)[O-] InChI=1S/CH5NO3S/c2-1-6(3,4)5/h1-2H2,(H,3,4,5)/CRV:6.6 CPD-10559 cpd22720 MNXM35176 2-hydroxymethanesulfonate 2-hydroxymethanesulfonate CH3O4S 112 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OCS(=O)(=O)[O-] InChI=1S/CH4O4S/c2-1-6(3,4)5/h2H,1H2,(H,3,4,5)/CRV:6.6 CPD-10560 cpd22721 MNXM57127 ignosterol ignosterol C28H46O 398 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@]2([C@H](C1)CCC1=C2CC[C@]2(C1=CC[C@@H]2[C@@H](CC[C@@H](C(C)C)C)C)C)C ZWTGNSZOWCZDDE-BNYLYJPMSA-N InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h12,18-22,24,29H,7-11,13-17H2,1-6H3/t19-,20+,21-,22-,24+,27-,28+/m0/s1 CPD-10566 cpd22722 MNXM14730 4-chlorosalicylate 4-chlorosalicylate C7H4ClO3 172 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Clc1ccc(c(c1)O)C(=O)[O-] LWXFCZXRFBUOOR-UHFFFAOYSA-M InChI=1S/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)/p-1 CPD-10576 cpd22723 MNXM34125 1 alpha-hydroxyvitamin D3 1 alpha-hydroxyvitamin D3 C27H44O2 400 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)C[C@@H](C1=C)O)C)C OFHCOWSQAMBJIW-AVJTYSNKSA-N HMDB15504 31186;94779 InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1 CPD-10582 cpd22724 MNXM11655 GDP-guluronate GDP-guluronate C16H21N5O17P2 619 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C[C@@H]([C@@H]([C@H]([C@@H](C(=O)OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)[nH]c2=O)[O-])[O-])O)O)O)O JMGRTSWUCIVEIG-OJHCZBFESA-L InChI=1S/C16H23N5O17P2/c17-16-19-12-6(13(29)20-16)18-3-21(12)14-10(27)8(25)5(36-14)2-35-39(31,32)38-40(33,34)37-15(30)11(28)9(26)7(24)4(23)1-22/h1,3-5,7-11,14,23-28H,2H2,(H,31,32)(H,33,34)(H3,17,19,20,29)/p-2/t4-,5+,7-,8+,9+,10+,11-,14+/m0/s1 CPD-10585 cpd22725 MNXM163946 (25R)-5beta-cholestane-3alpha,7alpha,26-triol (25R)-5beta-cholestane-3alpha,7alpha,26-triol C27H48O3 420 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C)C OQIJRBFRXGIHMI-WKNWCLFJSA-N InChI=1S/C27H48O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h17-25,28-30H,5-16H2,1-4H3/t17-,18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1 CPD-10586 cpd22726 MNXM163945 (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-al (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-al C27H46O3 418 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[C@@H](CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C)C YWGOKHMOJTZGBN-WKNWCLFJSA-N InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h16-25,29-30H,5-15H2,1-4H3/t17-,18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1 CPD-10587 cpd22727 MNXM2748 (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-enoyl-CoA (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-enoyl-CoA C48H74N7O19P3S 1181 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC/C=C(/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)\C)C)C)O)C SEBZZAWTQNNGPK-RDYMGNODSA-J HMDB62681 193459 27393;1705;20230;87700;88064 InChI=1S/C48H78N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h9,24-26,28-34,36,38-40,44,56-57,59-60H,7-8,10-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4/b27-9+/t26-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 C05447 CPD-10589 cpd22728 MNXM3395 (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestanoyl CoA (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestanoyl CoA C48H76N7O20P3S 1199 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC[C@H]([C@H](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C)O)C)C)O)C SZBMUAIJWNJARR-UIZKVWQNSA-J HMDB62743 193388 87702;88065 InChI=1S/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26-,27+,28-,29-,30+,31+,32-,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 CPD-10590 cpd22729 MNXM164273 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestanoyl CoA 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestanoyl CoA C48H74N7O20P3S 1197 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C)C)C)O)C QWTJBRPOHKIMDT-FJLCSWHDSA-J HMDB62209 InChI=1S/C48H78N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-31,33-34,36,38-40,44,56,58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25?,26?,27-,28?,29+,30-,31-,33?,34+,36-,38+,39+,40-,44+,47-,48+/m0/s1 CPD-10591 cpd22730 MNXM1609 (R)-alpha-methylbenzyl alcohol (R)-alpha-methylbenzyl alcohol C8H10O 122 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H](c1ccccc1)O WAPNOHKVXSQRPX-ZETCQYMHSA-N 16346;11025;18726;370;45616;35670;45612;45839 InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1 C11348 CPD-10595;S-1-PHENYLETHANOL cpd22731 MNXM163894 S-1-(4-hydroxyphenyl)-ethanol S-1-(4-hydroxyphenyl)-ethanol C8H10O2 138 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(cc1)[C@@H](O)C PMRFBLQVGJNGLU-LURJTMIESA-N InChI=1S/C8H10O2/c1-6(9)7-2-4-8(10)5-3-7/h2-6,9-10H,1H3/t6-/m0/s1 CPD-10597 cpd22732 MNXM10195 4-hydroxybenzoyl-acetate 4-hydroxybenzoyl-acetate C9H7O4 180 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(c1ccc(cc1)O)CC(=O)[O-] HRXAQVGNCWFWTL-UHFFFAOYSA-M InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,10H,5H2,(H,12,13)/p-1 CPD-10599 cpd22733 MNXM6884 4-hydroxybenzoyl-acetyl-CoA 4-hydroxybenzoyl-acetyl-CoA C30H38N7O19P3S 929 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)CC(=O)c1ccc(cc1)O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O OVQOJJJXNYHOPR-FUEUKBNZSA-J InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)11-18(39)16-3-5-17(38)6-4-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,14-15,19,23-25,29,38,42-43H,7-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4/t19-,23-,24-,25+,29-/m1/s1 CPD-10600 cpd22734 MNXM14750 4-ethylguaiacol 4-ethylguaiacol C9H12O2 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCc1ccc(c(c1)OC)O CHWNEIVBYREQRF-UHFFFAOYSA-N HMDB40175 InChI=1S/C9H12O2/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6,10H,3H2,1-2H3 CPD-10601 cpd22735 MNXM9540 1,3-dichlorobenzene dihydrodiol 1,3-dichlorobenzene dihydrodiol C6H6Cl2O2 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC1=C[C@@H](O)[C@H](C(=C1)Cl)O BZVRFLQGRRHJBO-UHFFFAOYSA-N InChI=1S/C6H6Cl2O2/c7-3-1-4(8)6(10)5(9)2-3/h1-2,5-6,9-10H CPD-10604 cpd22736 MNXM36032 3,4-dichlorobenzene dihydrodiol 3,4-dichlorobenzene dihydrodiol C6H6Cl2O2 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1C=CC(=C([CH]1O)Cl)Cl ZACSPPANHVXEEL-UHFFFAOYSA-N InChI=1S/C6H6Cl2O2/c7-3-1-2-4(9)6(10)5(3)8/h1-2,4,6,9-10H CPD-10610 cpd22737 MNXM9991 3-chloro-3,5-cyclohexadiene-l,2-diol-1-carboxylate 3-chloro-3,5-cyclohexadiene-l,2-diol-1-carboxylate C7H6ClO4 190 ModelSEED -1 1 0 null 0 10000000 10000000 null null null ClC1=CC=C[C@]([C@H]1O)(O)C(=O)[O-] IZIIPKDSDITVCR-CAHLUQPWSA-M InChI=1S/C7H7ClO4/c8-4-2-1-3-7(12,5(4)9)6(10)11/h1-3,5,9,12H,(H,10,11)/p-1/t5-,7+/m0/s1 CPD-10618 cpd22738 MNXM10289 5-chloro-3,5-cyclohexadiene-l,2-diol-1-carboxylate 5-chloro-3,5-cyclohexadiene-l,2-diol-1-carboxylate C7H6ClO4 190 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@]1(O)C=C(Cl)C=C[C@@H]1O GFNZQCPQLXPSEU-CAHLUQPWSA-M InChI=1S/C7H7ClO4/c8-4-1-2-5(9)7(12,3-4)6(10)11/h1-3,5,9,12H,(H,10,11)/p-1/t5-,7+/m0/s1 CPD-10619 cpd22739 MNXM507004 CPD-1062 CPD-1062 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)N[C@H]1[C@H](O)O[C@@H]([C@H]([C@@H]1O)O)COP(=O)([O-])[O-] cpd22740 MNXM13821 1,2,4,5-tetrachlorobenzene 1,2,4,5-tetrachlorobenzene C6H2Cl4 214 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cc(Cl)c(cc1Cl)Cl JHBKHLUZVFWLAG-UHFFFAOYSA-N 36697 InChI=1S/C6H2Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H CPD-10620 cpd22741 MNXM9524 1,2,4,5-tetrachlorobenzene dihydrodiol 1,2,4,5-tetrachlorobenzene dihydrodiol C6H4Cl4O2 248 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC1=C(Cl)[C@@H]([C@@](C(=C1)Cl)(O)Cl)O YMZGFUXICVDSSV-NTSWFWBYSA-N InChI=1S/C6H4Cl4O2/c7-2-1-3(8)6(10,12)5(11)4(2)9/h1,5,11-12H/t5-,6+/m0/s1 CPD-10621 cpd22742 MNXM9528 1,2-dichlorobenzene dihydrodiol 1,2-dichlorobenzene dihydrodiol C6H6Cl2O2 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1C=C(Cl)C(=C[C@@H]1O)Cl SVBQAFNYQNHBOH-OLQVQODUSA-N InChI=1S/C6H6Cl2O2/c7-3-1-5(9)6(10)2-4(3)8/h1-2,5-6,9-10H/t5-,6+ CPD-10624 cpd22743 MNXM9949 3,4-dichlorocatechol 3,4-dichlorocatechol C6H4Cl2O2 178 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc(Cl)c(cc1O)Cl HFSXRRTUWAPWSJ-UHFFFAOYSA-N 90882 InChI=1S/C6H4Cl2O2/c7-3-1-2-4(9)6(10)5(3)8/h1-2,9-10H CPD-10626 cpd22744 MNXM9523 1,2,3-trichlorobenzene dihydrodiol 1,2,3-trichlorobenzene dihydrodiol C6H5Cl3O2 214 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1C=C(Cl)C(=C([C@H]1O)Cl)Cl GPDKUIYQHXBVLA-UHFFFAOYSA-N InChI=1S/C6H5Cl3O2/c7-2-1-3(10)6(11)5(9)4(2)8/h1,3,6,10-11H CPD-10628 cpd22745 MNXM14470 3,4,5-trichlorocatechol 3,4,5-trichlorocatechol C6H3Cl3O2 212 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc(Cl)c(c(c1O)Cl)Cl FUTDYIMYZIMPBJ-UHFFFAOYSA-M InChI=1S/C6H3Cl3O2/c7-2-1-3(10)6(11)5(9)4(2)8/h1,10-11H/p-1 CPD-10629 cpd22746 MNXM9753 2,3-dichloro-cis,cis-muconate 2,3-dichloro-cis,cis-muconate C6H2Cl2O4 210 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C=C\C(=C(/C(=O)[O-])\Cl)\Cl SOSGLWHQVQUMLM-NWJCXACMSA-L 91010;91011 InChI=1S/C6H4Cl2O4/c7-3(1-2-4(9)10)5(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b2-1-,5-3- CPD-10631 cpd22747 MNXM10296 5-chloro-4-carboxymethylene-but-2-en-4-olide 5-chloro-4-carboxymethylene-but-2-en-4-olide C6H2ClO4 174 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1C=C/C(=C(/C(=O)[O-])\Cl)/O1 AFKYGJZZMYXBLV-HWKANZROSA-M InChI=1S/C6H3ClO4/c7-5(6(9)10)3-1-2-4(8)11-3/h1-2H,(H,9,10)/p-1/b5-3+ CPD-10633 cpd22748 MNXM8167 5-chloromaleylacetate 5-chloromaleylacetate C6H3ClO5 192 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C=C\C(=O)[CH](C(=O)[O-])Cl SCSZJXOTAAUHEL-UPHRSURJSA-L InChI=1S/C6H5ClO5/c7-5(6(11)12)3(8)1-2-4(9)10/h1-2,5H,(H,9,10)(H,11,12)/p-2/b2-1- CPD-10634 cpd22749 MNXM7907 (+)-5-chloromuconolactone (+)-5-chloromuconolactone C6H3ClO4 175 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C1CC=C(O1)[CH](C(=O)[O-])Cl XNGFPBMYKNLOOR-UHFFFAOYSA-M 133250;134415 InChI=1S/C6H4ClO4/c7-5(6(9)10)3-1-2-4(8)11-3/h1-2,5H,(H,9,10)/q-1/p-1 CPD-10638 cpd22750 MNXM13412 (+)-2-chloromuconolactone (+)-2-chloromuconolactone C6H4ClO4 176 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@@H]1OC(=O)C(=C1)Cl ZPMJDSJYHGOBBW-GSVOUGTGSA-M InChI=1S/C6H5ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1,3H,2H2,(H,8,9)/p-1/t3-/m1/s1 CPD-10639 cpd22751 MNXM34421 2,3-dichloromaleylacetate 2,3-dichloromaleylacetate C6H2Cl2O5 226 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC(=O)/C(=C(/C(=O)[O-])\Cl)/Cl VCACEESBWIUFFZ-SNAWJCMRSA-L InChI=1S/C6H4Cl2O5/c7-4(5(8)6(12)13)2(9)1-3(10)11/h1H2,(H,10,11)(H,12,13)/p-2/b5-4+ CPD-10641 cpd22752 MNXM8056 2-chloro-4-methyl-cis,cis-muconate 2-chloro-4-methyl-cis,cis-muconate C7H5ClO4 190 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C=C(\C=C(/C(=O)[O-])\Cl)/C RPZYZLTUMGKDMA-YMDHRIDOSA-L InChI=1S/C7H7ClO4/c1-4(3-6(9)10)2-5(8)7(11)12/h2-3H,1H3,(H,9,10)(H,11,12)/p-2/b4-3-,5-2+ CPD-10643 cpd22753 MNXM14218 2-chloro-4-methyl-cis-dienelactone 2-chloro-4-methyl-cis-dienelactone C7H6ClO4 190 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC1(C)OC(=O)C(=C1)Cl BDTNFJWOCDMXJH-UHFFFAOYSA-M InChI=1S/C7H7ClO4/c1-7(3-5(9)10)2-4(8)6(11)12-7/h2H,3H2,1H3,(H,9,10)/p-1 CPD-10644 cpd22754 MNXM10291 5-chloro-3-methyl-cis-dienelactone 5-chloro-3-methyl-cis-dienelactone C7H5ClO4 189 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C1CC(=C(O1)[CH](C(=O)[O-])Cl)C JYVOXKCIIUIHCI-UHFFFAOYSA-M InChI=1S/C7H6ClO4/c1-3-2-4(9)12-6(3)5(8)7(10)11/h2,5H,1H3,(H,10,11)/q-1/p-1 CPD-10645 cpd22755 MNXM6871 4-chloro-2-methyl-cis,cis-muconate 4-chloro-2-methyl-cis,cis-muconate C7H5ClO4 190 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C=C(\C=C(/C(=O)[O-])\C)/Cl XBKOCRJFTBXJCV-VOERYJCWSA-L InChI=1S/C7H7ClO4/c1-4(7(11)12)2-5(8)3-6(9)10/h2-3H,1H3,(H,9,10)(H,11,12)/p-2/b4-2-,5-3+ CPD-10646 cpd22756 MNXM14219 2-chloro-4-methyl-phenoxyacetate 2-chloro-4-methyl-phenoxyacetate C9H8ClO3 200 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)COc1ccc(cc1Cl)C PNTSMIMYOILILJ-UHFFFAOYSA-M InChI=1S/C9H9ClO3/c1-6-2-3-8(7(10)4-6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)/p-1 CPD-10648 cpd22757 MNXM9992 3-chloro-5-methylcatechol 3-chloro-5-methylcatechol C7H7ClO2 158 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc(O)c(c(c1)Cl)O SVNSFVRPGDZCMV-UHFFFAOYSA-N InChI=1S/C7H7ClO2/c1-4-2-5(8)7(10)6(9)3-4/h2-3,9-10H,1H3 CPD-10650 cpd22758 MNXM14289 2-methyl-cis-dienelactone 2-methyl-cis-dienelactone C7H5O4 154 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C=C\1/OC(=O)C(=C1)C HXXINAAENBITMD-HWKANZROSA-M InChI=1S/C7H6O4/c1-4-2-5(3-6(8)9)11-7(4)10/h2-3H,1H3,(H,8,9)/p-1/b5-3+ CPD-10651 cpd22759 MNXM483710 3-chloro-5-methyl-muconolactone 3-chloro-5-methyl-muconolactone C7H6ClO4 189 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC1(Cl)OC(=O)C(=C1)C JFFIQELRRYICCP-UHFFFAOYSA-M InChI=1S/C7H6ClO4/c1-3(7(10)11)6-4(8)2-5(9)12-6/h2-3H,1H3,(H,10,11)/q-1/p-1 cpd22760 MNXM14291 2-methyl-trans-dienelactone 2-methyl-trans-dienelactone C7H5O4 154 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C=C/1\OC(=O)C(=C1)C HXXINAAENBITMD-HYXAFXHYSA-M InChI=1S/C7H6O4/c1-4-2-5(3-6(8)9)11-7(4)10/h2-3H,1H3,(H,8,9)/p-1/b5-3- CPD-10653 cpd22761 MNXM9995 1-chloro-3-methylbenzene 1-chloro-3-methylbenzene C7H7Cl 126 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cccc(c1)Cl OSOUNOBYRMOXQQ-UHFFFAOYSA-N InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3 CPD-10654 cpd22762 MNXM10290 5-chloro-3-methyl benzene dihydrodiol 5-chloro-3-methyl benzene dihydrodiol C7H9ClO2 160 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC1=C[C@H]([C@H](C(=C1)C)O)O NNJPFUSOJVYIKX-UHFFFAOYSA-N InChI=1S/C7H9ClO2/c1-4-2-5(8)3-6(9)7(4)10/h2-3,6-7,9-10H,1H3 CPD-10655 cpd22763 MNXM35264 2-methyl-cis,cis-muconate 2-methyl-cis,cis-muconate C7H6O4 156 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C=C\C=C(/C(=O)[O-])\C VCPQFDRBOZTBAO-JVLMNHKTSA-L InChI=1S/C7H8O4/c1-5(7(10)11)3-2-4-6(8)9/h2-4H,1H3,(H,8,9)(H,10,11)/p-2/b4-2-,5-3- CPD-10657 cpd22764 MNXM8104 3-chlorobenzyl alcohol 3-chlorobenzyl alcohol C7H7ClO 142 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCc1cccc(c1)Cl ZSRDNPVYGSFUMD-UHFFFAOYSA-N InChI=1S/C7H7ClO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2 CPD-10659 cpd22765 MNXM8103 3-chlorobenzaldehyde 3-chlorobenzaldehyde C7H5ClO 140 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=Cc1cccc(c1)Cl SRWILAKSARHZPR-UHFFFAOYSA-N InChI=1S/C7H5ClO/c8-7-3-1-2-6(4-7)5-9/h1-5H CPD-10660 cpd22766 MNXM482276 3-(2,2,2-trimethyldiazaniumyl)propanoate 3-(2,2,2-trimethyldiazaniumyl)propanoate C6H14N2O2 146 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCN[N+](C)(C)C InChI=1S/C6H14N2O2/c1-8(2,3)7-5-4-6(9)10/h7H,4-5H2,1-3H3/CRV:8+1,10-1 cpd22767 MNXM16445 C30 botryococcene C30 botryococcene C30H50 410 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC(/C=C/[CH](CC/C=C(/CCC=C(C)C)\C)C)(CC/C=C(/CCC=C(C)C)\C)C LRCNPQXZCZKGDI-OFGMELEWSA-N 70786 InChI=1S/C30H50/c1-10-30(9,23-14-21-28(7)18-12-16-26(4)5)24-22-29(8)20-13-19-27(6)17-11-15-25(2)3/h10,15-16,19,21-22,24,29H,1,11-14,17-18,20,23H2,2-9H3/b24-22+,27-19+,28-21+/t29-,30-/m1/s1 C20432 CPD-10662 cpd22768 MNXM14854 5-chlorosalicylate 5-chlorosalicylate C7H4ClO3 172 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Clc1ccc(c(c1)C(=O)[O-])O NKBASRXWGAGQDP-UHFFFAOYSA-M 420128;59131 InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)/p-1 CPD-10663 cpd22769 MNXM14919 5-methylsalicylate 5-methylsalicylate C8H7O3 152 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Cc1ccc(c(c1)C(=O)[O-])O DLGBEGBHXSAQOC-UHFFFAOYSA-M InChI=1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)/p-1 CPD-10664 cpd22770 MNXM36381 3-chlorosalicylate 3-chlorosalicylate C7H4ClO3 172 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1cccc(c1O)Cl PPINMMULCRBDOS-UHFFFAOYSA-M InChI=1S/C7H5ClO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)/p-1 CPD-10666 cpd22771 MNXM1960 (3S,5S)-3,5-diaminocaproate (3S,5S)-3,5-diaminocaproate C6H15N2O2 146 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@H](C[C@@H]([NH3+])C)[NH3+] NGDLSXMSQYUVSJ-WHFBIAKZSA-O HMDB12115 15616;10894;13065;18574;220;21282;57436 InChI=1S/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1/t4-,5-/m0/s1 C01186 CPD-1067 cpd22772 MNXM63546 2-acetamidoethanethiol 2-acetamidoethanethiol C4H9NOS 119 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)NCCS AXFZADXWLMXITO-UHFFFAOYSA-N 74410 InChI=1S/C4H9NOS/c1-4(6)5-2-3-7/h7H,2-3H2,1H3,(H,5,6) CPD-10671 cpd22773 MNXM482901 3-(dodecyldimethylammonio)propanesulfonate 3-(dodecyldimethylammonio)propanesulfonate C17H37NO3S 335 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCC[N+](CCCS(=O)(=O)[O-])(C)C InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3/CRV:18+1,19-1,22.6 cpd22774 MNXM5813 alpha-D-Gal-(1->3)-alpha-D-Gal-(1->2)-beta-D-Fru alpha-D-Gal-(1->3)-alpha-D-Gal-(1->2)-beta-D-Fru C18H32O16 504 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O AEVXMUQAEMWBMR-ZRQHEJPJSA-N 50661 InChI=1S/C18H32O16/c19-1-5-8(23)11(26)12(27)16(30-5)32-14-9(24)6(2-20)31-17(13(14)28)34-18(4-22)15(29)10(25)7(3-21)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12-,13-,14+,15+,16-,17-,18+/m1/s1 CPD-10682 cpd22775 MNXM507005 CPD-10685 CPD-10685 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[C@H](C(=O)*)CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O cpd22776 MNXM43834 3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosamine 3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosamine C14H25NO11 383 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)NC(=O)C HMQPEDMEOBLSQB-IQKNWYLPSA-N 61820;22784 InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1 CPD-10686 cpd22777 MNXM6079 1,5,9,13-tetraazatridecane 1,5,9,13-tetraazatridecane C9H28N4 188 ModelSEED 4 1 0 null 0 10000000 10000000 null null null [NH3+]CCC[NH2+]CCC[NH2+]CCC[NH3+] ZAXCZCOUDLENMH-UHFFFAOYSA-R 45718;30349;45715;58704 InChI=1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2/p+4 C21004 CPD-10689 cpd22778 MNXM64036 BENSM BENSM C13H36N4 244 ModelSEED 4 1 0 null 0 10000000 10000000 null null null CC[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH2+]CC UMJJGDUYVQCBMC-UHFFFAOYSA-R InChI=1S/C13H32N4/c1-3-14-8-5-10-16-12-7-13-17-11-6-9-15-4-2/h14-17H,3-13H2,1-2H3/p+4 CPD-10690 cpd22779 MNXM10529 Saccharomyces cerevisiae mating pheromon a factor Saccharomyces cerevisiae mating pheromon a factor null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO*SC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C CPD-10692 cpd22780 MNXM37503 4-hydroxy-trans-8-sphingenine 4-hydroxy-trans-8-sphingenine C18H38NO3 315 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCCCCCCCC/C=C/CCC[C@H]([C@H]([C@H](CO)[NH3+])O)O CQKNELOTFUSOTP-HMTIOLNVSA-O HMDB38057 20386;83175 InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3/p+1/b11-10+/t16-,17+,18-/m0/s1 CPD-10693 cpd22781 MNXM63060 N, N1-bis-(prop-2-ynyl)-1,4-diaminobutane N, N1-bis-(prop-2-ynyl)-1,4-diaminobutane C10H18N2 164 ModelSEED 2 1 0 null 0 10000000 10000000 null null null C#CC[NH2+]CCCC[NH2+]CC#C SLVHHBPYKGMWTB-UHFFFAOYSA-P InChI=1S/C10H16N2/c1-3-7-11-9-5-6-10-12-8-4-2/h1-2,11-12H,5-10H2/p+2 CPD-10695 cpd22782 MNXM63059 MDL 72527 MDL 72527 C12H22N2 192 ModelSEED 2 1 0 null 0 10000000 10000000 null null null C=C=CC[NH2+]CCCC[NH2+]CC=C=C IKSQCMLJDHRWOA-UHFFFAOYSA-P InChI=1S/C12H20N2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h5-6,13-14H,1-2,7-12H2/p+2 CPD-10696 cpd22783 MNXM11350 di-trans, poly-cis-polyprenyl diphosphate (C80) di-trans, poly-cis-polyprenyl diphosphate (C80) C80H130O7P2 1266 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(OP(=O)(O)[O-])[O-])/C)/C)/C)/C)/C)/C)/C)/CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C TUNIPIPDJADHSR-HIQRJCTMSA-K InChI=1S/C80H132O7P2/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-86-89(84,85)87-88(81,82)83/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64H2,1-17H3,(H,84,85)(H2,81,82,83)/p-3/b66-35+,67-37+,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-51-,75-53-,76-55-,77-57-,78-59-,79-61-,80-63- CPD-10712 cpd22784 MNXM97234 di-trans, poly-cis-polyprenol (C80) di-trans, poly-cis-polyprenol (C80) C80H130O 1106 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C 4419981 67132 CPD-10713;Ditrans-polycis-polyprenols cpd22785 MNXM45594 Carbonyl Carbonyl C10H7F3N4O 256 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#CC(C#N)NNc1ccc(cc1)OC(F)(F)F BMZRVOVNUMQTIN-UHFFFAOYSA-N 75458 InChI=1S/C10H5F3N4O/c11-10(12,13)18-9-3-1-7(2-4-9)16-17-8(5-14)6-15/h1-4,16H CPD-10715 cpd22786 MNXM40990 alpha-D-fructofuranose alpha-D-fructofuranose C6H12O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(O)CO RFSUNEUAIZKAJO-ZXXMMSQZSA-N 37720 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1 CPD-10723 cpd22787 MNXM43814 beta-D-fructopyranose beta-D-fructopyranose C6H12O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@]1(O)OC[C@H]([C@H]([C@@H]1O)O)O LKDRXBCSQODPBY-ARQDHWQXSA-N 41005;37717;41000 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 CPD-10726 cpd22788 MNXM41349 alpha-L-fructopyranose alpha-L-fructopyranose C6H12O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@]1(O)OC[C@@H]([C@@H]([C@H]1O)O)O LKDRXBCSQODPBY-UNTFVMJOSA-N 37728 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m0/s1 CPD-10727 cpd22789 MNXM44129 beta-L-fructopyranose beta-L-fructopyranose C6H12O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@]1(O)OC[C@@H]([C@@H]([C@H]1O)O)O LKDRXBCSQODPBY-AZGQCCRYSA-N 37729 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m0/s1 CPD-10728 cpd22790 MNXM41348 alpha-L-fructofuranose alpha-L-fructofuranose C6H12O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1O[C@]([C@@H]([C@H]1O)O)(O)CO RFSUNEUAIZKAJO-UNTFVMJOSA-N 37727 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m0/s1 CPD-10729 cpd22791 MNXM44128 beta-L-fructofuranose beta-L-fructofuranose C6H12O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1O[C@@]([C@@H]([C@H]1O)O)(O)CO RFSUNEUAIZKAJO-AZGQCCRYSA-N 43703;37726;43698 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m0/s1 CPD-10730 cpd22792 MNXM9847 2-keto-3-deoxy-D-glycero-D-galacto-nononate 2-keto-3-deoxy-D-glycero-D-galacto-nononate C9H15O9 268 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H]1O[C@@](O)(C[C@@H]([C@H]1O)O)C(=O)[O-])O)O CLRLHXKNIYJWAW-YOQZMRDMSA-M 131593;90988 InChI=1S/C9H16O9/c10-2-4(12)6(14)7-5(13)3(11)1-9(17,18-7)8(15)16/h3-7,10-14,17H,1-2H2,(H,15,16)/p-1/t3-,4+,5+,6+,7+,9-/m0/s1 CPD-10734 cpd22793 MNXM9848 2-keto-3-deoxy-D-glycero-D-galacto-nononate-9-phosphate 2-keto-3-deoxy-D-glycero-D-galacto-nononate-9-phosphate C9H14O12P 348 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@@H]([C@H]([C@@H]1O[C@@](O)(C[C@@H]([C@H]1O)O)C(=O)[O-])O)COP(=O)([O-])[O-] KIZXPTJSEKWTPW-YOQZMRDMSA-K 131589;90987 InChI=1S/C9H17O12P/c10-3-1-9(16,8(14)15)21-7(5(3)12)6(13)4(11)2-20-22(17,18)19/h3-7,10-13,16H,1-2H2,(H,14,15)(H2,17,18,19)/p-3/t3-,4+,5+,6+,7+,9-/m0/s1 C21383 CPD-10735 cpd22794 MNXM16753 CMP-2-keto-3-deoxy-D-glycero-D-galacto-nononate CMP-2-keto-3-deoxy-D-glycero-D-galacto-nononate C18H26N3O16P 573 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H]1O[C@](C[C@@H]([C@H]1O)O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)[O-])C(=O)[O-])O)O SFLGTPJBQWRIMH-ZBOJUINDSA-L 131596;90989 InChI=1S/C18H28N3O16P/c19-9-1-2-21(17(31)20-9)15-13(28)12(27)8(35-15)5-34-38(32,33)37-18(16(29)30)3-6(23)10(25)14(36-18)11(26)7(24)4-22/h1-2,6-8,10-15,22-28H,3-5H2,(H,29,30)(H,32,33)(H2,19,20,31)/p-2/t6-,7+,8+,10+,11+,12+,13+,14+,15+,18+/m0/s1 C21384 CPD-10737 cpd22795 MNXM5625 archaetidylserine archaetidylserine C46H77NO8P 803 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C/C(=C\COC[C@@H](COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-])OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C UPNGZNGTSDAVMT-JAQDALRISA-M 71517;71591 InChI=1S/C46H78NO8P/c1-36(2)17-11-19-38(5)21-13-23-40(7)25-15-27-42(9)29-31-52-33-44(34-54-56(50,51)55-35-45(47)46(48)49)53-32-30-43(10)28-16-26-41(8)24-14-22-39(6)20-12-18-37(3)4/h17-18,21-22,25-26,29-30,44-45H,11-16,19-20,23-24,27-28,31-35,47H2,1-10H3,(H,48,49)(H,50,51)/p-1/b38-21+,39-22+,40-25+,41-26+,42-29+,43-30+/t44-,45-/m0/s1 C20466 CPD-10741 cpd22796 MNXM34151 2',3'-dialdehydo-UDP-N-acetylglucosamine 2',3'-dialdehydo-UDP-N-acetylglucosamine C17H23N3O17P2 605 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C[C@H](O[C@@H](n1ccc(=O)[nH]c1=O)C=O)COP(=O)(OP(=O)(O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)[O-])[O-] GJEXIZXOLURDMW-MSXXSLDFSA-L InChI=1S/C17H25N3O17P2/c1-8(24)18-13-15(27)14(26)10(5-22)35-16(13)36-39(31,32)37-38(29,30)33-7-9(4-21)34-12(6-23)20-3-2-11(25)19-17(20)28/h2-4,6,9-10,12-16,22,26-27H,5,7H2,1H3,(H,18,24)(H,29,30)(H,31,32)(H,19,25,28)/p-2/t9-,10+,12+,13+,14+,15+,16+/m0/s1 CPD-10742 cpd22797 MNXM59554 L-isocitrate L-isocitrate C6H5O7 192 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@H]([C@@H](C(=O)[O-])O)C(=O)[O-] ODBLHEXUDAPZAU-FONMRSAGSA-K 30889;30896 InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4+/m1/s1 CPD-10745 cpd22798 MNXM527751 L-erythro-isocitrate L-erythro-isocitrate C6H5O7 192 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@H]([C@H](C(=O)[O-])O)C(=O)[O-] ODBLHEXUDAPZAU-VVJJHMBFSA-K HMDB33717 30897;43291;30888;43289 InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4-/m1/s1 CPD-10747 cpd22799 MNXM83900 (R)-(homo)4citrate (R)-(homo)4citrate C10H13O7 248 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCCCCC(C(=O)[O-])(CC(=O)[O-])O WYDMQWDFTNHRRF-SNVBAGLBSA-K InChI=1S/C10H16O7/c11-7(12)4-2-1-3-5-10(17,9(15)16)6-8(13)14/h17H,1-6H2,(H,11,12)(H,13,14)(H,15,16)/p-3/t10-/m1/s1 CPD-10749 cpd22800 MNXM4860 UDP-2,4-bis(acetylamino)-2,4,6-trideoxy-beta-L-altropyranose UDP-2,4-bis(acetylamino)-2,4,6-trideoxy-beta-L-altropyranose C19H28N4O16P2 632 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@H]1[C@H](O[C@H]([C@@H]([C@@H]1O)NC(=O)C)C)OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-] KCAODEOZHCZEBC-SXTUWYCGSA-L 63417;63422 InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/p-2/t7-,10+,12-,13+,14+,15-,16+,17+,18+/m0/s1 C19971 CPD-10752 cpd22801 MNXM2913 2,4-bis(acetylamino)-2,4,6-trideoxy-beta-L-altropyranose 2,4-bis(acetylamino)-2,4,6-trideoxy-beta-L-altropyranose C10H18N2O5 246 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@H]1[C@H](C)O[C@@H]([C@@H]([C@H]1O)NC(=O)C)O NRXWTRNYICXMBF-SGZWNVLDSA-N 63283 InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/t4-,7-,8+,9-,10-/m0/s1 C19972 CPD-10753 cpd22802 MNXM34797 2-(acetylamino)-1,5-anhydro-2-deoxy-D-arabino-hex-1-enitol 2-(acetylamino)-1,5-anhydro-2-deoxy-D-arabino-hex-1-enitol C8H13NO5 203 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)NC1=CO[CH]([CH]([CH]1O)O)CO LKFJQOCOGNNTCY-BWZBUEFSSA-N 5357647 73979 InChI=1S/C8H13NO5/c1-4(11)9-5-3-14-6(2-10)8(13)7(5)12/h3,6-8,10,12-13H,2H2,1H3,(H,9,11)/t6-,7-,8-/m1/s1 CPD-10762 cpd22803 MNXM61625 methanopterin methanopterin C30H38N6O16P 772 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H](C(=O)[O-])OP(=O)(OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)OC[C@H]([C@H]([C@H](Cc1ccc(cc1)N[C@@H](c1nc2c(nc1C)nc([nH]c2=O)N)C)O)O)O)[O-] ZHAHWVAVMXKKOA-NKRFXTRVSA-K 37660 InChI=1S/C30H41N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12,16-19,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H3,31,33,35,36,44)/p-3/t12-,16+,17-,18+,19-,23+,24-,25-,29+/m1/s1 CPD-10763 cpd22804 MNXM81526 alpha-glutamyl-methanopterin alpha-glutamyl-methanopterin C35H44N7O19P 901 ModelSEED -4 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H](C(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])OP(=O)(OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)OC[C@H]([C@H]([C@H](Cc1ccc(cc1)N[C@@H](c1nc2c(nc1C)nc([nH]c2=O)N)C)O)O)O)[O-] ZZZXRXDSTUEPEK-VBKPQRTLSA-K InChI=1S/C35H48N7O19P/c1-14(25-15(2)38-30-26(40-25)32(53)42-35(36)41-30)37-17-5-3-16(4-6-17)11-19(43)27(49)20(44)12-58-34-29(51)28(50)22(60-34)13-59-62(56,57)61-21(8-10-24(47)48)31(52)39-18(33(54)55)7-9-23(45)46/h3-6,14,18-22,27-29,34,37,43-44,49-51H,7-13H2,1-2H3,(H,39,52)(H,45,46)(H,47,48)(H,54,55)(H,56,57)(H3,36,38,41,42,53)/p-3/t14-,18+,19+,20-,21+,22-,27+,28-,29-,34+/m1/s1 cpd22805 MNXM489208 7,8-H2pterin-6-yl-methyl-4-(beta-D-ribofuranosyl)aminobenzene 5'-phosphate 7,8-H2pterin-6-yl-methyl-4-(beta-D-ribofuranosyl)aminobenzene 5'-phosphate C18H19N6O8P 480 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1c1ccc(cc1)NCC1=Nc2c(NC1)nc([nH]c2=O)N)COP(=O)([O-])[O-] LTTXSGLYPYVGRL-NGFQHRJXSA-M InChI=1S/C18H21N6O8P/c19-18-23-16-12(17(27)24-18)22-10(6-21-16)5-20-9-3-1-8(2-4-9)15-14(26)13(25)11(32-15)7-31-33(28,29)30/h1-4,6,11,13-15,20,25-26H,5,7H2,(H2,28,29,30)(H3,19,21,23,24,27)/p-1/t11-,13-,14-,15+/m1/s1 cpd22806 MNXM151524 7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-D-ribitol 5'-phosphate 7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-D-ribitol 5'-phosphate C18H22N6O8P 482 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C[C@H](C1=Nc2c(N[C@H]1C)nc([nH]c2=O)N)Nc1ccc(cc1)C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O LXKXIOKPTIHHOZ-GUTXKFCHSA-M InChI=1S/C18H23N6O8P/c19-18-23-16-14(17(28)24-18)22-11(7-21-16)6-20-10-3-1-9(2-4-10)5-12(25)15(27)13(26)8-32-33(29,30)31/h1-4,7,12-13,15,20,25-27H,5-6,8H2,(H2,29,30,31)(H3,19,21,23,24,28)/p-1/t12-,13+,15-/m0/s1 CPD-16957 cpd22807 MNXM489210 7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-D-ribitol 7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-D-ribitol C18H22N6O5 402 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@H](Cc1ccc(cc1)N[C@@H](C1=Nc2c(N[C@H]1C)nc([nH]c2=O)N)C)O)O)O GDVDMDWPLBZFOX-GUTXKFCHSA-O InChI=1S/C18H22N6O5/c19-18-23-16-14(17(29)24-18)22-11(7-21-16)6-20-10-3-1-9(2-4-10)5-12(26)15(28)13(27)8-25/h1-4,7,12-13,15,20,25-28H,5-6,8H2,(H3,19,21,23,24,29)/p+1/t12-,13+,15-/m0/s1 cpd22808 MNXM151523 7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-5-[1-alpha -D- ribofuranosyl 5-phosphate]-D-ribitol 7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-5-[1-alpha -D- ribofuranosyl 5-phosphate]-D-ribitol C23H30N6O12P 614 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@H]([C@@H]([C@@H](CO[C@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-])O)O)Cc1ccc(cc1)N[C@@H](C1=Nc2c(N[C@H]1C)nc([nH]c2=O)N)C ASUOGKFKMDYVPM-YIRCSUOXSA-M InChI=1S/C23H31N6O12P/c24-23-28-20-16(21(35)29-23)27-12(7-26-20)6-25-11-3-1-10(2-4-11)5-13(30)17(32)14(31)8-39-22-19(34)18(33)15(41-22)9-40-42(36,37)38/h1-4,7,13-15,17-19,22,25,30-34H,5-6,8-9H2,(H2,36,37,38)(H3,24,26,28,29,35)/p-1/t13-,14+,15+,17-,18+,19+,22-/m0/s1 CPD-16958 cpd22809 MNXM489209 7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-5-[1-alpha -D- ribofuranosyl triphosphate]-D-ribitol 7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-5-[1-alpha -D- ribofuranosyl triphosphate]-D-ribitol C23H30N6O18P3 774 ModelSEED -3 1 0 null 0 10000000 10000000 null null null Nc1nc2N[C@@H](C)C(=Nc2c(=O)[nH]1)[C@H](Nc1ccc(cc1)C[C@@H]([C@@H]([C@@H](CO[C@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])O)O)O)C IZBJXGVDTQEAAG-YIRCSUOXSA-K InChI=1S/C23H33N6O18P3/c24-23-28-20-16(21(35)29-23)27-12(7-26-20)6-25-11-3-1-10(2-4-11)5-13(30)17(32)14(31)8-43-22-19(34)18(33)15(45-22)9-44-49(39,40)47-50(41,42)46-48(36,37)38/h1-4,7,13-15,17-19,22,25,30-34H,5-6,8-9H2,(H,39,40)(H,41,42)(H2,36,37,38)(H3,24,26,28,29,35)/p-3/t13-,14+,15+,17-,18+,19+,22-/m0/s1 cpd22810 MNXM507636 demethylated 7,8-dihydromethanopterin demethylated 7,8-dihydromethanopterin C28H35N6O16P 744 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H](C(=O)[O-])OP(=O)(OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)OC[C@H]([C@H]([C@H](Cc1ccc(cc1)NCc1cnc2c(n1)c(=O)[nH]c(n2)N)O)O)O)[O-] HOGXLCQSFFZHQZ-XRWYNGDTSA-L InChI=1S/C28H37N6O16P/c29-28-33-24-20(25(42)34-28)32-14(9-31-24)8-30-13-3-1-12(2-4-13)7-15(35)21(39)16(36)10-47-27-23(41)22(40)18(49-27)11-48-51(45,46)50-17(26(43)44)5-6-19(37)38/h1-4,9,15-18,21-23,27,30,35-36,39-41H,5-8,10-11H2,(H,37,38)(H,43,44)(H,45,46)(H3,29,31,33,34,42)/p-2/t15-,16+,17-,18+,21-,22+,23+,27-/m0/s1 cpd22811 MNXM9407 (2R,4S)-2-methyl-2,4-dihydroxydihydrofuran-3-one (2R,4S)-2-methyl-2,4-dihydroxydihydrofuran-3-one C5H8O4 132 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CO[C@@](C1=O)(C)O CCVJVKWZZMMBHB-WVZVXSGGSA-N 71316 InChI=1S/C5H8O4/c1-5(8)4(7)3(6)2-9-5/h3,6,8H,2H2,1H3/t3-,5+/m0/s1 mdhdhf CPD-10773 cpd22812 MNXM9413 (2S,4S)-2-methyl-2,4-dihydroxydihydrofuran-3-one (2S,4S)-2-methyl-2,4-dihydroxydihydrofuran-3-one C5H8O4 132 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CO[C@](C1=O)(C)O CCVJVKWZZMMBHB-UCORVYFPSA-N InChI=1S/C5H8O4/c1-5(8)4(7)3(6)2-9-5/h3,6,8H,2H2,1H3/t3-,5-/m0/s1 CPD-10775 cpd22813 MNXM9412 (2S,4S)-2-methyl-2,3,3,4-tetrahydroxytetrahydrofuran (2S,4S)-2-methyl-2,3,3,4-tetrahydroxytetrahydrofuran C5H10O5 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CO[C@](C1(O)O)(C)O BVIYGXUQVXBHQS-IMJSIDKUSA-N InChI=1S/C5H10O5/c1-4(7)5(8,9)3(6)2-10-4/h3,6-9H,2H2,1H3/t3-,4-/m0/s1 CPD-10776 cpd22814 MNXM40472 (2S,4S)-2-methyl-2,3,3,4-tetrahydroxytetrahydrofuran-borate (2S,4S)-2-methyl-2,3,3,4-tetrahydroxytetrahydrofuran-borate C5H10BO7 193 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@H]1CO[C@]2([C@]1(O)O[B-](O2)(O)O)C ACKRRKSNOOISSG-VPENINKCSA-N 40646 InChI=1S/C5H10BO7/c1-4-5(8,3(7)2-11-4)13-6(9,10)12-4/h3,7-10H,2H2,1H3/q-1/t3-,4+,5+/m0/s1 C16421 CPD-10777 cpd22815 MNXM22024 tetrahydroxoborate tetrahydroxoborate H4BO4 79 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[B-](O)(O)O KCFLOKKYWBPKFN-UHFFFAOYSA-N 41132;30171;41127 InChI=1S/BH4O4/c2-1(3,4)5/h2-5H/q-1 CPD-10778 cpd22816 MNXM44947 (3R,4S)-4-(1-butylthiomethyl)-1-[(9-deaza-adenin-9-yl)methyl]-3-hydroxypyrrolidine (3R,4S)-4-(1-butylthiomethyl)-1-[(9-deaza-adenin-9-yl)methyl]-3-hydroxypyrrolidine C17H28N5S 333 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCCCSC[C@H]1C[NH+](C[C@@H]1C)Cc1c[nH]c2c1ncnc2N YIAMRDAXDRLJEP-GXTWGEPZSA-P InChI=1S/C17H26N5S/c1-3-4-5-23-10-14-9-22(7-12(14)2)8-13-6-19-16-15(13)20-11-21-17(16)18/h6,11-12,14,19H,3-5,7-10H2,1-2H3,(H-,18,20,21)/q-1/p+2/t12-,14+/m0/s1 cpd22817 MNXM7409 AI-1 (Vibrio harveyi) AI-1 (Vibrio harveyi) C8H13NO4 187 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H](CC(=O)N[C@H]1CCOC1=O)O FIXDIFPJOFIIEC-RITPCOANSA-N InChI=1S/C8H13NO4/c1-5(10)4-7(11)9-6-2-3-13-8(6)12/h5-6,10H,2-4H2,1H3,(H,9,11)/t5-,6+/m1/s1 CPD-10781 cpd22818 MNXM63306 AI-1-2 (Vibrio fischeri) AI-1-2 (Vibrio fischeri) C12H21NO3 227 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC(=O)N[C@H]1CCOC1=O JKEJEOJPJVRHMQ-JTQLQIEISA-N 43199 InChI=1S/C12H21NO3/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14)/t10-/m0/s1 C21199 CPD-10785 cpd22819 MNXM59687 (S)-3-hydroxypentadecan-4-one (S)-3-hydroxypentadecan-4-one C15H30O2 242 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCC(=O)[C@H](CC)O BQRGHMCHOJLOLX-AWEZNQCLSA-N InChI=1S/C15H30O2/c1-3-5-6-7-8-9-10-11-12-13-15(17)14(16)4-2/h14,16H,3-13H2,1-2H3/t14-/m0/s1 CPD-10787 cpd22820 MNXM47773 creatinine phosphate creatinine phosphate C4H6N3O4P 193 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C1CN(C(=N)N1P(=O)([O-])[O-])C WGFPKVYOZXLIPN-SNAWJCMRSA-L InChI=1S/C4H8N3O4P/c1-6-2-3(8)7(4(6)5)12(9,10)11/h5H,2H2,1H3,(H2,9,10,11)/p-2/b5-4+ CPD-10788 cpd22821 MNXM92985 4-O-phosphohygromycin 4-O-phosphohygromycin C20H39N3O16P 607 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](OP(=O)([O-])[O-])[C@H]([NH3+])C[C@@H]([C@H]2O)[NH2+]C)[C@@H]2[C@H]([C@H]1O)OC1(O2)O[CH]([C@@H](CO)[NH3+])[C@H]([C@H]([C@@H]1O)O)O DOGWFBOMPMPJRR-JDVAIWFUSA-O InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)14(39-40(31,32)33)15(9(7)26)35-19-17-16(10(27)8(4-25)34-19)37-20(38-17)18(30)12(29)11(28)13(36-20)6(22)3-24/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6-,7+,8-,9-,10+,11+,12-,13?,14+,15+,16+,17+,18+,19+,20?/m1/s1 CPD-10790 cpd22822 MNXM5039 ADP ribose 1''-phosphate ADP ribose 1''-phosphate C15H20N5O17P3 639 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(OC[C@H]2O[CH]([C@@H]([C@@H]2O)O)OP(=O)([O-])[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N CUNFRFHBHMFVPH-KEOHHSTQSA-J 48584;58753 InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(34-14)1-32-39(28,29)37-40(30,31)33-2-6-9(22)11(24)15(35-6)36-38(25,26)27/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 CPD-10794 cpd22823 MNXM14629 3-oxooctanoate 3-oxooctanoate C8H13O3 158 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCC(=O)CC(=O)[O-] FWNRRWJFOZIGQZ-UHFFFAOYSA-M HMDB10721 44680;37106;44675 InChI=1S/C8H14O3/c1-2-3-4-5-7(9)6-8(10)11/h2-6H2,1H3,(H,10,11)/p-1 CPD-10799 cpd22824 MNXM12336 N-(3-oxooctanoyl)-L-homoserine N-(3-oxooctanoyl)-L-homoserine C12H20NO5 259 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCC(=O)CC(=O)N[C@H](C(=O)[O-])CCO VUBQCPVNCMCCJD-JTQLQIEISA-M InChI=1S/C12H21NO5/c1-2-3-4-5-9(15)8-11(16)13-10(6-7-14)12(17)18/h10,14H,2-8H2,1H3,(H,13,16)(H,17,18)/p-1/t10-/m0/s1 CPD-10800 cpd22825 MNXM19540 N-(3-hydroxybutanoyl)-L-homoserine N-(3-hydroxybutanoyl)-L-homoserine C8H14NO5 205 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OCC[C@@H](C(=O)[O-])NC(=O)C[C@H](O)C MQANMGTXMZAGOA-RITPCOANSA-M InChI=1S/C8H15NO5/c1-5(11)4-7(12)9-6(2-3-10)8(13)14/h5-6,10-11H,2-4H2,1H3,(H,9,12)(H,13,14)/p-1/t5-,6+/m1/s1 CPD-10801 cpd22826 MNXM12334 N-(3-oxododecanoyl)-L-homoserine N-(3-oxododecanoyl)-L-homoserine C16H28NO5 315 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCC(=O)CC(=O)N[C@H](C(=O)[O-])CCO WOIAAVJAGKBTTQ-AWEZNQCLSA-M InChI=1S/C16H29NO5/c1-2-3-4-5-6-7-8-9-13(19)12-15(20)17-14(10-11-18)16(21)22/h14,18H,2-12H2,1H3,(H,17,20)(H,21,22)/p-1/t14-/m0/s1 CPD-10802 cpd22827 MNXM12335 N-(3-oxohexanoyl)-L-homoserine N-(3-oxohexanoyl)-L-homoserine C10H16NO5 231 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCC(=O)CC(=O)N[C@H](C(=O)[O-])CCO IOLRRXBVOVVELV-QMMMGPOBSA-M InChI=1S/C10H17NO5/c1-2-3-7(13)6-9(14)11-8(4-5-12)10(15)16/h8,12H,2-6H2,1H3,(H,11,14)(H,15,16)/p-1/t8-/m0/s1 CPD-10804 cpd22828 MNXM12337 N-(octanoyl)-L-homoserine N-(octanoyl)-L-homoserine C12H22NO4 245 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCC(=O)N[C@H](C(=O)[O-])CCO DFDLFCATYPBJHB-JTQLQIEISA-M 74404 InChI=1S/C12H23NO4/c1-2-3-4-5-6-7-11(15)13-10(8-9-14)12(16)17/h10,14H,2-9H2,1H3,(H,13,15)(H,16,17)/p-1/t10-/m0/s1 CPD-10805 cpd22829 MNXM6110 4-hydroxy-2-nonenal 4-hydroxy-2-nonenal C9H16O2 156 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC[CH](/C=C/C=O)O JVJFIQYAHPMBBX-FNORWQNLSA-N HMDB04362 32585;58968 InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+ CE2006 CPD-10806 cpd22830 MNXM722979 enolaldehyde enolaldehyde C3H4O2 72 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CC(=O)C QRFGDGZPNFSNCE-UHFFFAOYSA-N InChI=1S/C3H4O2/c1-3(5)2-4/h2,5H,1H2 CPD-10807 cpd22831 MNXM3197 7,8-dihydroneopterin 2',3'-cyclic phosphate 7,8-dihydroneopterin 2',3'-cyclic phosphate C9H11N5O6P 317 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]P1(=O)O[C@H](CO1)[C@H](C1=Nc2c(NC1)nc([nH]c2=O)N)O QXDMVWOCXHMTPE-XINAWCOVSA-M 50972;58854 InChI=1S/C9H12N5O6P/c10-9-13-7-5(8(16)14-9)12-3(1-11-7)6(15)4-2-19-21(17,18)20-4/h4,6,15H,1-2H2,(H,17,18)(H4,10,11,13,14,16)/p-1/t4-,6+/m1/s1 C20567 CPD-10812 cpd22832 MNXM11725 gly-pro gly-pro C7H12N2O3 172 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]CC(=O)N1CCC[C@H]1C(=O)[O-] KZNQNBZMBZJQJO-YFKPBYRVSA-N HMDB00721 70744;73779 InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1 glypro CPD-10814 cpd22833 MNXM128012 O-Methyl phosphate O-Methyl phosphate CH3O4P 112 ModelSEED -2 1 0 null 0 10000000 10000000 null null null COP(=O)([O-])[O-] CAAULPUQFIIOTL-UHFFFAOYSA-L HMDB61711 340824;59761 InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)/p-2 CPD-10815 cpd22834 MNXM57449 6-O-beta-D-Galactopyranosyl myo-inositol 6-O-beta-D-Galactopyranosyl myo-inositol C12H22O11 342 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O VCWMRQDBPZKXKG-OSOMVMCLSA-N InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6+,7-,8-,9+,10-,11+,12+/m1/s1 CPD-10816 cpd22835 MNXM10298 5-chlorocarbonyl-4-hydroxy-penta-2,4-dienate 5-chlorocarbonyl-4-hydroxy-penta-2,4-dienate C6H4ClO4 176 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C=C\C(=O)CC(=O)Cl IXBJPYLKCPOFEX-BXTBVDPRSA-M InChI=1S/C6H5ClO4/c7-5(9)3-4(8)1-2-6(10)11/h1-3,8H,(H,10,11)/p-1/b2-1-,4-3+ CPD-10821 cpd22836 MNXM35441 2-(2-aminoethyl)-pyridine 2-(2-aminoethyl)-pyridine C7H11N2 122 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]CCc1ccccn1 XPQIPUZPSLAZDV-UHFFFAOYSA-O 74024 InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2/p+1 CPD-10829 cpd22837 MNXM487219 4-methyl-3-ketoadipyl-CoA 4-methyl-3-ketoadipyl-CoA C28H39N7O20P3S 923 ModelSEED -5 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)CC(=O)[CH](CC(=O)[O-])C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O OWLTYHQJECVUBE-UHFFFAOYSA-I InChI=1S/C28H44N7O20P3S/c1-14(8-18(38)39)15(36)9-19(40)59-7-6-30-17(37)4-5-31-26(43)23(42)28(2,3)11-52-58(49,50)55-57(47,48)51-10-16-22(54-56(44,45)46)21(41)27(53-16)35-13-34-20-24(29)32-12-33-25(20)35/h12-14,16,21-23,27,41-42H,4-11H2,1-3H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-5 cpd22838 MNXM14585 3-methyl-cis-dienelactone 3-methyl-cis-dienelactone C7H5O4 154 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C=C\1/OC(=O)C=C1C BTBYWUKVNBYVCS-HWKANZROSA-M InChI=1S/C7H6O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2-3H,1H3,(H,8,9)/p-1/b5-3+ CPD-10834 cpd22839 MNXM14141 2,5-dichlorotoluene 2,5-dichlorotoluene C7H6Cl2 160 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(c(c1)C)Cl KFAKZJUYBOYVKA-UHFFFAOYSA-N InChI=1S/C7H6Cl2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3 CPD-10837 cpd22840 MNXM14473 3,4-dichlorotoluene 3,4-dichlorotoluene C7H6Cl2 160 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1ccc(c(c1)Cl)Cl WYUIWKFIFOJVKW-UHFFFAOYSA-N InChI=1S/C7H6Cl2/c1-5-2-3-6(8)7(9)4-5/h2-4H,1H3 CPD-10838 cpd22841 MNXM9950 3,4-dichloro-6-methyl-cis-1,2-dihydro-1,2-dihydroxycyclohexa-3,5-diene 3,4-dichloro-6-methyl-cis-1,2-dihydro-1,2-dihydroxycyclohexa-3,5-diene C7H8Cl2O2 194 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CC(=C([C@@H]([C@@H]1O)O)Cl)Cl HAEZWMIMFXBBFL-RQJHMYQMSA-N InChI=1S/C7H8Cl2O2/c1-3-2-4(8)5(9)7(11)6(3)10/h2,6-7,10-11H,1H3/t6-,7+/m1/s1 CPD-10839 cpd22842 MNXM9947 3,4-dichloro-6-methylcatechol 3,4-dichloro-6-methylcatechol C7H6Cl2O2 192 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc(Cl)c(c(c1O)O)Cl VKCSWICBDWFLLJ-UHFFFAOYSA-N InChI=1S/C7H6Cl2O2/c1-3-2-4(8)5(9)7(11)6(3)10/h2,10-11H,1H3 CPD-10840 cpd22843 MNXM9752 2,3-dichloro-5-methyl-muconate 2,3-dichloro-5-methyl-muconate C7H4Cl2O4 224 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C(=C\C(=C(/C(=O)[O-])\Cl)\Cl)/C CSFMAYVOTFCDTC-LDIADDGTSA-L InChI=1S/C7H6Cl2O4/c1-3(6(10)11)2-4(8)5(9)7(12)13/h2H,1H3,(H,10,11)(H,12,13)/p-2/b3-2-,5-4- CPD-10841 cpd22844 MNXM8162 5-chloro-2-methyl-dienelactone 5-chloro-2-methyl-dienelactone C7H4ClO4 188 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C(=C\1/OC(=O)C(=C1)C)/Cl XYOSONPHVWTSJL-PLNGDYQASA-M InChI=1S/C7H5ClO4/c1-3-2-4(12-7(3)11)5(8)6(9)10/h2H,1H3,(H,9,10)/p-1/b5-4- CPD-10842 cpd22845 MNXM8163 5-chloro-2-methyl-maleylacetate 5-chloro-2-methyl-maleylacetate C7H5ClO5 206 ModelSEED -2 1 0 null 0 10000000 10000000 null null null Cl[CH](C(=O)/C=C(\C(=O)[O-])/C)C(=O)[O-] MSSBQQMQTYJNHE-IHWYPQMZSA-L InChI=1S/C7H7ClO5/c1-3(6(10)11)2-4(9)5(8)7(12)13/h2,5H,1H3,(H,10,11)(H,12,13)/p-2/b3-2- CPD-10843 cpd22846 MNXM8055 2-chloro-3-methyl-maleylacetate 2-chloro-3-methyl-maleylacetate C7H5ClO5 206 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC(=O)/C(=C(\C(=O)[O-])/Cl)/C DIVQZDMOIKAXFC-ZZXKWVIFSA-L InChI=1S/C7H7ClO5/c1-3(6(8)7(12)13)4(9)2-5(10)11/h2H2,1H3,(H,10,11)(H,12,13)/p-2/b6-3+ CPD-10846 cpd22847 MNXM8054 2-chloro-3-methyl-dienelactone 2-chloro-3-methyl-dienelactone C7H4ClO4 188 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C=C\1/OC(=O)C(=C1C)Cl QSJKYXQBAJXGNN-DUXPYHPUSA-M InChI=1S/C7H5ClO4/c1-3-4(2-5(9)10)12-7(11)6(3)8/h2H,1H3,(H,9,10)/p-1/b4-2+ CPD-10848 cpd22848 MNXM9773 2,5-dichloro-3-methyl-muconolactone 2,5-dichloro-3-methyl-muconolactone C7H5Cl2O4 224 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]([CH]1OC(=O)C(=C1C)Cl)Cl SZWLKMNDJDVAHQ-UHFFFAOYSA-M InChI=1S/C7H6Cl2O4/c1-2-3(8)7(12)13-5(2)4(9)6(10)11/h4-5H,1H3,(H,10,11)/p-1 CPD-10851 cpd22849 MNXM8043 2,5-dichloro-3-methyl-muconate 2,5-dichloro-3-methyl-muconate C7H4Cl2O4 224 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C(=C\C(=C(/C(=O)[O-])\Cl)\C)/Cl VZTAXNZJLYAMBI-ZUVMSYQZSA-L InChI=1S/C7H6Cl2O4/c1-3(5(9)7(12)13)2-4(8)6(10)11/h2H,1H3,(H,10,11)(H,12,13)/p-2/b4-2+,5-3+ CPD-10853 cpd22850 MNXM9968 3,6-dichloro-4-methylcatechol 3,6-dichloro-4-methylcatechol C7H6Cl2O2 192 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cc(C)c(c(c1O)O)Cl CHQNQSPYETYIHI-UHFFFAOYSA-N InChI=1S/C7H6Cl2O2/c1-3-2-4(8)6(10)7(11)5(3)9/h2,10-11H,1H3 CPD-10855 cpd22851 MNXM6680 2,4-dichlorotoluene dihydrodiol 2,4-dichlorotoluene dihydrodiol C7H8Cl2O2 194 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC1=C(C)[C@@H]([C@@H](C(=C1)Cl)O)O VDFGOHREQMFVSY-NKWVEPMBSA-N InChI=1S/C7H8Cl2O2/c1-3-4(8)2-5(9)7(11)6(3)10/h2,6-7,10-11H,1H3/t6-,7+/m0/s1 CPD-10856 cpd22852 MNXM9775 2,5-dichlorotoluene dihydrodiol 2,5-dichlorotoluene dihydrodiol C7H8Cl2O2 194 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC1=CC(=C([C@@H]([C@@H]1O)O)Cl)C GZBQSTOJPZXQTH-RQJHMYQMSA-N InChI=1S/C7H8Cl2O2/c1-3-2-4(8)6(10)7(11)5(3)9/h2,6-7,10-11H,1H3/t6-,7+/m1/s1 CPD-10857 cpd22853 MNXM34563 2,5-dichloro-benzyl alcohol 2,5-dichloro-benzyl alcohol C7H6Cl2O 176 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCc1cc(Cl)ccc1Cl LCEIGNVIDJNUGF-UHFFFAOYSA-N InChI=1S/C7H6Cl2O/c8-6-1-2-7(9)5(3-6)4-10/h1-3,10H,4H2 CPD-10858 cpd22854 MNXM34562 2,5-dichloro-benzaldehyde 2,5-dichloro-benzaldehyde C7H4Cl2O 174 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=Cc1cc(Cl)ccc1Cl BUXHYMZMVMNDMG-UHFFFAOYSA-N InChI=1S/C7H4Cl2O/c8-6-1-2-7(9)5(3-6)4-10/h1-4H CPD-10859 cpd22855 MNXM14140 2,5-dichlorobenzoate 2,5-dichlorobenzoate C7H3Cl2O2 190 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Clc1ccc(c(c1)C(=O)[O-])Cl QVTQYSFCFOGITD-UHFFFAOYSA-M 132298 InChI=1S/C7H4Cl2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)/p-1 CPD-10860 cpd22856 MNXM14139 2,5-dichloro-4-methyl-muconolactone 2,5-dichloro-4-methyl-muconolactone C7H5Cl2O4 224 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](C1(C)OC(=O)C(=C1)Cl)Cl OWFNQSUVNYAOKE-UHFFFAOYSA-M InChI=1S/C7H6Cl2O4/c1-7(4(9)5(10)11)2-3(8)6(12)13-7/h2,4H,1H3,(H,10,11)/p-1 CPD-10861 cpd22857 MNXM14530 3-chloro-4-hydroxyphenylacetate 3-chloro-4-hydroxyphenylacetate C8H6ClO3 186 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)Cc1ccc(c(c1)Cl)O IYTUKSIOQKTZEG-UHFFFAOYSA-M 47106 InChI=1S/C8H7ClO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)/p-1 CPD-10862 cpd22858 MNXM14120 2,3-DCP 2,3-DCP C6H4Cl2O 162 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1c(O)cccc1Cl UMPSXRYVXUPCOS-UHFFFAOYSA-N InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H CPD-10864 cpd22859 MNXM34911 2-bromo-4-chlorophenol 2-bromo-4-chlorophenol C6H4BrClO 207 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(c(c1)Br)O ZIYRDJLAJYTELF-UHFFFAOYSA-N InChI=1S/C6H4BrClO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H CPD-10867 cpd22860 MNXM14531 3-chloro-5-fluorocatechol 3-chloro-5-fluorocatechol C6H4ClFO2 162 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Fc1cc(O)c(c(c1)Cl)O IQLRXFKHHUGYDC-UHFFFAOYSA-N InChI=1S/C6H4ClFO2/c7-4-1-3(8)2-5(9)6(4)10/h1-2,9-10H CPD-10876 cpd22861 MNXM14533 3-chloro-6-fluorocatechol 3-chloro-6-fluorocatechol C6H4ClFO2 162 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Fc1ccc(c(c1O)O)Cl QDLYKRRDQRMUKX-UHFFFAOYSA-M InChI=1S/C6H4ClFO2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,9-10H/p-1 CPD-10877 cpd22862 MNXM14853 5-chloro-3-fluorocatechol 5-chloro-3-fluorocatechol C6H4ClFO2 162 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cc(O)c(c(c1)F)O VOKZKKQJYZTNAN-UHFFFAOYSA-N InChI=1S/C6H4ClFO2/c7-3-1-4(8)6(10)5(9)2-3/h1-2,9-10H CPD-10878 cpd22863 MNXM9800 2-chloro-4-fluoromuconate 2-chloro-4-fluoromuconate C6H2ClFO4 194 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C=C(\C=C(/C(=O)[O-])\Cl)/F LIBQKSZWDVZWAH-DXLKSGPOSA-L InChI=1S/C6H4ClFO4/c7-4(6(11)12)1-3(8)2-5(9)10/h1-2H,(H,9,10)(H,11,12)/p-2/b3-2+,4-1+ CPD-10880 cpd22864 MNXM34943 2-chloro-5-fluoromuconate 2-chloro-5-fluoromuconate C6H2ClFO4 194 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C(=C\C=C(/C(=O)[O-])\Cl)/F AUZQKGNNVCTGOX-ZPUQHVIOSA-L InChI=1S/C6H4ClFO4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b3-1+,4-2+ CPD-10881 cpd22865 MNXM10179 4-chloro-2-fluoromuconate 4-chloro-2-fluoromuconate C6H2ClFO4 194 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C=C(\C=C(/C(=O)[O-])\F)/Cl JPKUBNZBYDXTAQ-DXLKSGPOSA-L InChI=1S/C6H4ClFO4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b3-2+,4-1+ CPD-10882 cpd22866 MNXM14217 2-chloro-4-fluoromuconolactone 2-chloro-4-fluoromuconolactone C6H3ClFO4 194 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@]1(F)OC(=O)C(=C1)Cl BBAKTVCTZKYZGA-ZCFIWIBFSA-M InChI=1S/C6H4ClFO4/c7-3-1-6(8,2-4(9)10)12-5(3)11/h1H,2H2,(H,9,10)/p-1/t6-/m1/s1 CPD-10884 cpd22867 MNXM14480 3,4-dimethylphenol 3,4-dimethylphenol C8H10O 122 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(c(c1)C)C YCOXTKKNXUZSKD-UHFFFAOYSA-N HMDB32151 39839;38575;39833 InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3 CPD-10888 cpd22868 MNXM61972 DDMP DDMP C11H11Cl2N4 268 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Nc1nc(N)[nH+]c(c1c1ccc(c(c1)Cl)Cl)C VQJHOPSWBGJHQS-UHFFFAOYSA-O InChI=1S/C11H10Cl2N4/c1-5-9(10(14)17-11(15)16-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H4,14,15,16,17)/p+1 CPD-10891 cpd22869 MNXM681006 quercetin 3, 7, 3', 4'-tetrasulfate quercetin 3, 7, 3', 4'-tetrasulfate C15H6O19S4 622 ModelSEED -4 1 0 null 0 10000000 10000000 null null null Oc1cc(cc2c1c(=O)c(c(o2)c1ccc(c(c1)OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-] InChI=1S/C15H10O19S4/c16-8-4-7(31-35(18,19)20)5-11-12(8)13(17)15(34-38(27,28)29)14(30-11)6-1-2-9(32-36(21,22)23)10(3-6)33-37(24,25)26/h1-5,16H,(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)/CRV:35.6,36.6,37.6,38.6 cpd22870 MNXM481884 3' methylquercetin 3-sulphate 3' methylquercetin 3-sulphate C16H10O10S 396 ModelSEED -2 1 0 null 0 10000000 10000000 null null null COc1cc(ccc1O)c1oc2cc([O-])cc(c2c(=O)c1OS(=O)(=O)[O-])O InChI=1S/C16H12O10S/c1-24-11-4-7(2-3-9(11)18)15-16(26-27(21,22)23)14(20)13-10(19)5-8(17)6-12(13)25-15/h2-6,17-19H,1H3,(H,21,22,23)/CRV:27.6 cpd22871 MNXM89494 (R,S)-alpha-(fluoromethyl)histidine (R,S)-alpha-(fluoromethyl)histidine C7H10FN3O2 187 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@]([NH3+])(CF)Cc1cnc[nH]1 AJFGLTPLWPTALJ-SSDOTTSWSA-N InChI=1S/C7H10FN3O2/c8-3-7(9,6(12)13)1-5-2-10-4-11-5/h2,4H,1,3,9H2,(H,10,11)(H,12,13)/t7-/m1/s1 CPD-10901 cpd22872 MNXM102581 alpha-methylhistidine alpha-methylhistidine C7H11N3O2 169 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@]([NH3+])(Cc1cnc[nH]1)C HRRYYCWYCMJNGA-UHFFFAOYSA-N 70960 InChI=1S/C7H11N3O2/c1-7(8,6(11)12)2-5-3-9-4-10-5/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12) CPD-10906 cpd22873 MNXM105584 histidine methyl ester histidine methyl ester C7H11N3O2 169 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[C@H](Cc1c[nH]cn1)N BXRMEWOQUXOLDH-UHFFFAOYSA-O 70961 InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/p+1 CPD-10907 cpd22874 MNXM38217 5-methyl deoxycytidine-5'-triphosphate 5-methyl deoxycytidine-5'-triphosphate C10H15N3O13P3 481 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])n1cc(C)c(nc1=O)N NGYHUCPPLJOZIX-XLPZGREQSA-J 61731;61766;40078 InChI=1S/C10H18N3O13P3/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/p-4/t6-,7+,8+/m0/s1 CPD-1094 cpd22875 MNXM11642 CPD-1100 CPD-1100 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-])O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)O GIVLTTJNORAZON-HDBOBKCLSA-M 1605610 60327;78485 InChI=1S/C67H121N3O26/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(80)70-43(44(77)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-89-64-57(85)56(84)59(48(38-73)91-64)93-65-58(86)62(60(49(39-74)92-65)94-63-52(69-42(4)76)55(83)54(82)47(37-72)90-63)96-67(66(87)88)35-45(78)51(68-41(3)75)61(95-67)53(81)46(79)36-71/h31,33,43-49,51-65,71-74,77-79,81-86H,5-30,32,34-40H2,1-4H3,(H,68,75)(H,69,76)(H,70,80)(H,87,88)/p-1/b33-31+/t43-,44+,45-,46+,47+,48+,49+,51+,52+,53+,54-,55+,56+,57+,58+,59+,60-,61+,62+,63-,64+,65-,67-/m0/s1 CPD-1100 cpd22876 MNXM527530 isorhamnetin 3, 4'-bisulphate isorhamnetin 3, 4'-bisulphate C16H9O13S2 476 ModelSEED -3 1 0 null 0 10000000 10000000 null null null COc1cc(ccc1OS(=O)(=O)[O-])c1oc2cc([O-])cc(c2c(=O)c1OS(=O)(=O)[O-])O InChI=1S/C16H12O13S2/c1-26-11-4-7(2-3-10(11)28-30(20,21)22)15-16(29-31(23,24)25)14(19)13-9(18)5-8(17)6-12(13)27-15/h2-6,17-18H,1H3,(H,20,21,22)(H,23,24,25)/CRV:30.6,31.6 cpd22877 MNXM722934 2-oxopent-5-chloro-3-enoate 2-oxopent-5-chloro-3-enoate C6H5ClO5 194 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C(=C/CC(=O)C(=O)[O-])/Cl QHFMOLUZUANZPU-UPHRSURJSA-L InChI=1S/C6H5ClO5/c7-3(5(9)10)1-2-4(8)6(11)12/h1-3H,(H,9,10)(H,11,12)/p-2/b2-1- CPD-11019 cpd22878 MNXM8165 5-chloro-4-hydroxy-2-oxopentanoate 5-chloro-4-hydroxy-2-oxopentanoate C5H6ClO4 166 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(=O)C[C@@H](CCl)O FHWPHVIGZZAXIQ-UHFFFAOYSA-M 74044 InChI=1S/C5H7ClO4/c6-2-3(7)1-4(8)5(9)10/h3,7H,1-2H2,(H,9,10)/p-1 CPD-11020 cpd22879 MNXM32844 1-Methyl-1H-imidazole 1-Methyl-1H-imidazole C4H6N2 82 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cn1cncc1 MCTWTZJPVLRJOU-UHFFFAOYSA-N 113454 InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3 CPD-11021 cpd22880 MNXM122 CPD-1108 CPD-1108 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)O[C@@H](COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)OP(=O)([O-])[O-])[O-])COC(=O)* 17526;11289;19085;675;58178;61083 C01277 pail4p_cho CPD-1108 cpd22881 MNXM507006 CPD-1109 CPD-1109 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](O)[C@H]([C@H]([C@@H]1O)O)NC(=O)* cpd22882 MNXM507007 CPD-1115 CPD-1115 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH](COC(=O)*)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)[O-] cpd22883 MNXM9883 2-oxo-5-chloro-4-pentenoate 2-oxo-5-chloro-4-pentenoate C5H6ClO3 150 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(=O)/C=C\CCl SPEALOOYOUHCOT-UPHRSURJSA-M InChI=1S/C5H5ClO3/c6-3-1-2-4(7)5(8)9/h1-2H,3H2,(H,8,9)/p-1/b2-1- CPD-11169 cpd22884 MNXM34818 2-amino-2,4-penta-dienoate 2-amino-2,4-penta-dienoate C5H7NO2 113 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C(=C\C=C)/[NH2+] WLGYAHUXLJQXLC-ONEGZZNKSA-N InChI=1S/C5H7NO2/c1-2-3-4(6)5(7)8/h2-3H,1,6H2,(H,7,8)/b4-3+ CPD-11172 cpd22885 MNXM507008 CPD-1119 CPD-1119 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H]1OC(O)(C[C@@H]([C@H]1NC(=O)*)O)C(=O)[O-])O)O cpd22886 MNXM55505 GMP-MOR GMP-MOR C14H20N6O8P 432 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(N2CCOCC2)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O XOYIJFWXUQCONN-QYVSTXNMSA-M InChI=1S/C14H21N6O8P/c15-14-17-11-8(12(23)18-14)16-6-20(11)13-10(22)9(21)7(28-13)5-27-29(24,25)19-1-3-26-4-2-19/h6-7,9-10,13,21-22H,1-5H2,(H,24,25)(H3,15,17,18,23)/p-1/t7-,9-,10-,13-/m1/s1 CPD-11209 cpd22887 MNXM10297 5-chlorocarbonyl-2-hydroxy-penta-2,4-dienate 5-chlorocarbonyl-2-hydroxy-penta-2,4-dienate C6H4ClO4 176 ModelSEED -1 1 0 null 0 10000000 10000000 null null null ClC(=O)/C=C\CC(=O)C(=O)[O-] CYWRXIILQMXSGY-HSFFGMMNSA-M InChI=1S/C6H5ClO4/c7-5(9)3-1-2-4(8)6(10)11/h1-3,8H,(H,10,11)/p-1/b3-1-,4-2+ CPD-11210 cpd22888 MNXM48633 D-thyroxine D-thyroxine C15H11I4NO4 777 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O)[NH3+] XUIIKFGFIJCVMT-GFCCVEGCSA-N HMDB14651 30659 InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m1/s1 CPD-11211 cpd22889 MNXM37357 4-bromobenzoate 4-bromobenzoate C7H4BrO2 201 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1ccc(cc1)Br TUXYZHVUPGXXQG-UHFFFAOYSA-M 60698 InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1 CPD-11213 cpd22890 MNXM37572 4-iodobenzoate 4-iodobenzoate C7H4IO2 248 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1ccc(cc1)I GHICCUXQJBDNRN-UHFFFAOYSA-M InChI=1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1 CPD-11214 cpd22891 MNXM37359 4-bromobenzoyl-CoA 4-bromobenzoyl-CoA C28H35BrN7O17P3S 950 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)c1ccc(cc1)Br)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O ZOGDCJZPJVBGQV-TYHXJLICSA-J InChI=1S/C28H39BrN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1 CPD-11218 cpd22892 MNXM37573 4-iodobenzoyl-CoA 4-iodobenzoyl-CoA C28H35IN7O17P3S 997 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)c1ccc(cc1)I)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O AVVQLFMXWCHRDZ-UHFFFAOYSA-J InChI=1S/C28H39IN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4 CPD-11219 cpd22893 MNXM9994 1-carboxy-3-chloro-4,5-dihydroxycyclohexa-2,6-diene 1-carboxy-3-chloro-4,5-dihydroxycyclohexa-2,6-diene C7H6ClO4 190 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@H]1C=C(C=C([C@H]1O)Cl)C(=O)[O-] GNYUNLRRAAQENB-NTSWFWBYSA-M InChI=1S/C7H7ClO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,5-6,9-10H,(H,11,12)/p-1/t5-,6+/m0/s1 CPD-11220 cpd22894 MNXM9993 1-carboxy-3-chloro-3,4-dihydroxycyclohexa-1,5-diene 1-carboxy-3-chloro-3,4-dihydroxycyclohexa-1,5-diene C7H6ClO4 190 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C1=C[C@]([C@H](C=C1)O)(O)Cl XEMKTGYOKZODKM-CAHLUQPWSA-M InChI=1S/C7H7ClO4/c8-7(12)3-4(6(10)11)1-2-5(7)9/h1-3,5,9,12H,(H,10,11)/p-1/t5-,7+/m0/s1 CPD-11221 cpd22895 MNXM8168 5-chloro-3,4-dihydroxybenzoate 5-chloro-3,4-dihydroxybenzoate C7H4ClO4 188 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1cc(O)c(c(c1)Cl)O GGUNECQLDCNDDY-UHFFFAOYSA-M InChI=1S/C7H5ClO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,9-10H,(H,11,12)/p-1 CPD-11222 cpd22896 MNXM10362 6-chloro-2-hydroxy-4-carboxymuconate-6-semialdehyde 6-chloro-2-hydroxy-4-carboxymuconate-6-semialdehyde C7H3ClO6 220 ModelSEED -2 1 0 null 0 10000000 10000000 null null null ClC(=O)/C=C(/C(=O)[O-])\CC(=O)C(=O)[O-] RCOPGPSOOZZYBB-NAOWAUKJSA-L InChI=1S/C7H5ClO6/c8-5(10)2-3(6(11)12)1-4(9)7(13)14/h1-2,9H,(H,11,12)(H,13,14)/p-2/b3-2+,4-1- CPD-11223 cpd22897 MNXM14472 3,4-dichlorobenzoate 3,4-dichlorobenzoate C7H3Cl2O2 190 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1ccc(c(c1)Cl)Cl VPHHJAOJUJHJKD-UHFFFAOYSA-M 49401;83287 InChI=1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)/p-1 CPD-11224 cpd22898 MNXM9948 3,4-dichlorobenzoate-cis-4,5-diol 3,4-dichlorobenzoate-cis-4,5-diol C7H5Cl2O4 224 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C1=C[C@H](O)[C@@](C(=C1)Cl)(O)Cl PJTLPFXCDNXXNB-CAHLUQPWSA-M InChI=1S/C7H6Cl2O4/c8-4-1-3(6(11)12)2-5(10)7(4,9)13/h1-2,5,10,13H,(H,11,12)/p-1/t5-,7+/m0/s1 CPD-11225 cpd22899 MNXM18657 IAA-Gly IAA-Gly C12H11N2O3 232 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(Cc1c[nH]c2c1cccc2)NCC(=O)[O-] YDXXLJMIHMIOIF-UHFFFAOYSA-M 90332;43347 InChI=1S/C12H12N2O3/c15-11(14-7-12(16)17)5-8-6-13-10-4-2-1-3-9(8)10/h1-4,6,13H,5,7H2,(H,14,15)(H,16,17)/p-1 CPD-11226 cpd22900 MNXM18658 IAA-Ile IAA-Ile C16H19N2O3 288 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC[CH]([CH](C(=O)[O-])NC(=O)Cc1c[nH]c2c1cccc2)C WPTUQMUCTTVOFW-UHFFFAOYSA-M InChI=1S/C16H20N2O3/c1-3-10(2)15(16(20)21)18-14(19)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,15,17H,3,8H2,1-2H3,(H,18,19)(H,20,21)/p-1 CPD-11227 cpd22901 MNXM18659 IAA-Met IAA-Met C15H17N2O3S 306 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CSCC[CH](C(=O)[O-])NC(=O)Cc1c[nH]c2c1cccc2 YPMYDSHISNOZST-UHFFFAOYSA-M InChI=1S/C15H18N2O3S/c1-21-7-6-13(15(19)20)17-14(18)8-10-9-16-12-5-3-2-4-11(10)12/h2-5,9,13,16H,6-8H2,1H3,(H,17,18)(H,19,20)/p-1 CPD-11228 cpd22902 MNXM18663 IAA-Tyr IAA-Tyr C19H17N2O4 338 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(Cc1c[nH]c2c1cccc2)N[CH](C(=O)[O-])Cc1ccc(cc1)O HLBLLQMXYYYBLN-UHFFFAOYSA-M InChI=1S/C19H18N2O4/c22-14-7-5-12(6-8-14)9-17(19(24)25)21-18(23)10-13-11-20-16-4-2-1-3-15(13)16/h1-8,11,17,20,22H,9-10H2,(H,21,23)(H,24,25)/p-1 CPD-11229 cpd22903 MNXM18662 IAA-Trp IAA-Trp C21H18N3O3 361 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(Cc1c[nH]c2c1cccc2)N[CH](C(=O)[O-])Cc1c[nH]c2c1cccc2 FOSPCYZZRVNHJS-UHFFFAOYSA-M InChI=1S/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27)/p-1 CPD-11230 cpd22904 MNXM18661 IAA-Pro IAA-Pro C15H15N2O3 272 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]1CCCN1C(=O)Cc1c[nH]c2c1cccc2 STGVBTJKCSSKNP-UHFFFAOYSA-M InChI=1S/C15H16N2O3/c18-14(17-7-3-6-13(17)15(19)20)8-10-9-16-12-5-2-1-4-11(10)12/h1-2,4-5,9,13,16H,3,6-8H2,(H,19,20)/p-1 CPD-11231 cpd22905 MNXM13451 (-) jasmonic acid L-valine (-) jasmonic acid L-valine C17H26NO4 309 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)N[C@H](C(=O)[O-])C(C)C LZPFFKBGBPBJAW-UCWXWEBWSA-M InChI=1S/C17H27NO4/c1-4-5-6-7-13-12(8-9-14(13)19)10-15(20)18-16(11(2)3)17(21)22/h5-6,11-13,16H,4,7-10H2,1-3H3,(H,18,20)(H,21,22)/p-1/b6-5-/t12-,13-,16?/m1/s1 CPD-11233 cpd22906 MNXM13449 (-) jasmonic acid L-leucine (-) jasmonic acid L-leucine C18H28NO4 323 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)N[CH](C(=O)[O-])CC(C)C BDUIIOHQSYPXRT-CLDKDVBBSA-M InChI=1S/C18H29NO4/c1-4-5-6-7-14-13(8-9-16(14)20)11-17(21)19-15(18(22)23)10-12(2)3/h5-6,12-15H,4,7-11H2,1-3H3,(H,19,21)(H,22,23)/p-1/b6-5-/t13-,14-,15+/m1/s1 CPD-11234 cpd22907 MNXM13450 (-) jasmonic acid L-phenylalanine (-) jasmonic acid L-phenylalanine C21H26NO4 357 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)N[C@H](C(=O)[O-])Cc1ccccc1 BYYWRCJZFSTRMQ-WSKZCNLGSA-M InChI=1S/C21H27NO4/c1-2-3-5-10-17-16(11-12-19(17)23)14-20(24)22-18(21(25)26)13-15-8-6-4-7-9-15/h3-9,16-18H,2,10-14H2,1H3,(H,22,24)(H,25,26)/p-1/b5-3-/t16-,17-,18+/m1/s1 CPD-11235 cpd22908 MNXM37134 1,2-Benzenediamine,4,5-dimethyl- 1,2-Benzenediamine,4,5-dimethyl- C8H12N2 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc(N)c(cc1C)N XSZYBMMYQCYIPC-UHFFFAOYSA-N InChI=1S/C8H12N2/c1-5-3-7(9)8(10)4-6(5)2/h3-4H,9-10H2,1-2H3 CPD-11237 cpd22909 MNXM14207 2-bromobenzoate 2-bromobenzoate C7H4BrO2 201 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1ccccc1Br XRXMNWGCKISMOH-UHFFFAOYSA-M InChI=1S/C7H5BrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1 CPD-11238 cpd22910 MNXM14271 2-iodobenzoate 2-iodobenzoate C7H4IO2 248 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1ccccc1I CJNZAXGUTKBIHP-UHFFFAOYSA-M 287979;59122 InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1 CPD-11239 cpd22911 MNXM16865 CPD-11244 CPD-11244 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@H]1O)O)O[C@H]1OC(=C[C@@H]([C@H]1O)O)C(=O)[O-] CPD-11244 cpd22912 MNXM36650 3-methylgentisate 3-methylgentisate C8H7O4 168 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Oc1cc(C)c(c(c1)C(=O)[O-])O ZBVPYEQOYJWSJW-UHFFFAOYSA-M InChI=1S/C8H8O4/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3,9-10H,1H3,(H,11,12)/p-1 CPD-11245 cpd22913 MNXM36347 3-bromogentisate 3-bromogentisate C7H4BrO4 233 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Oc1cc(Br)c(c(c1)C(=O)[O-])O WTYVTVJKIOALFD-UHFFFAOYSA-M InChI=1S/C7H5BrO4/c8-5-2-3(9)1-4(6(5)10)7(11)12/h1-2,9-10H,(H,11,12)/p-1 CPD-11246 cpd22914 MNXM36573 3-isopropylgentisate 3-isopropylgentisate C10H11O4 196 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Oc1cc(C(C)C)c(c(c1)C(=O)[O-])O FHPCGYNCGHQRJE-UHFFFAOYSA-M InChI=1S/C10H12O4/c1-5(2)7-3-6(11)4-8(9(7)12)10(13)14/h3-5,11-12H,1-2H3,(H,13,14)/p-1 CPD-11247 cpd22915 MNXM38879 6-methylmaleylpyruvate 6-methylmaleylpyruvate C8H6O6 200 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(/C=C(\C(=O)[O-])/C)CC(=O)C(=O)[O-] FLEYITPUELIUDL-RQOWECAXSA-L InChI=1S/C8H8O6/c1-4(7(11)12)2-5(9)3-6(10)8(13)14/h2H,3H2,1H3,(H,11,12)(H,13,14)/p-2/b4-2- CPD-11249 cpd22916 MNXM38678 6-ethylmaleylpyruvate 6-ethylmaleylpyruvate C9H8O6 214 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CC/C(=C/C(=O)CC(=O)C(=O)[O-])/C(=O)[O-] VRLHGZHTLMTMPK-HYXAFXHYSA-L InChI=1S/C9H10O6/c1-2-5(8(12)13)3-6(10)4-7(11)9(14)15/h3H,2,4H2,1H3,(H,12,13)(H,14,15)/p-2/b5-3- CPD-11250 cpd22917 MNXM38584 6-bromomaleylpyruvate 6-bromomaleylpyruvate C7H3BrO6 265 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(/C=C(\C(=O)[O-])/Br)CC(=O)C(=O)[O-] GOKHGEBINCHEQO-DAFODLJHSA-L InChI=1S/C7H5BrO6/c8-4(6(11)12)1-3(9)2-5(10)7(13)14/h1H,2H2,(H,11,12)(H,13,14)/p-2/b4-1+ CPD-11251 cpd22918 MNXM8014 E-12-hydroxyjasmonate E-12-hydroxyjasmonate C12H17O4 226 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OCC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)[O-] RZGFUGXQKMEMOO-BSANDHCLSA-M 132022;37420 InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/p-1/b2-1-/t9-,10-/m1/s1 C21385 12-Hydroxyjasmonates;CPD-11253 cpd22919 MNXM507009 CPD-11256 CPD-11256 C12H16O7S 306 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[CH]1CCC(=O)[CH]1C/C=C\[CH](OS(=O)(=O)[O-])C InChI=1S/C12H18O7S/c1-8(19-20(16,17)18)3-2-4-10-9(7-12(14)15)5-6-11(10)13/h2-3,8-10H,4-7H2,1H3,(H,14,15)(H,16,17,18)/b3-2-/CRV:20.6 cpd22920 MNXM9351 (+)-7-iso-JA-L-Ile (+)-7-iso-JA-L-Ile C18H28NO4 323 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC/C=C\C[C@H]1[C@H](CCC1=O)CC(=O)N[C@@H]([C@H](CC)C)C(=O)[O-] IBZYPBGPOGJMBF-QPERPISQSA-M 136180 InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/p-1/b7-6-/t12-,13+,14-,17-/m0/s1 CPD-11259 cpd22921 MNXM46916 Z-12-hydroxyjasmonate Z-12-hydroxyjasmonate C12H17O4 226 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OCC/C=C\C[C@H]1[C@H](CCC1=O)CC(=O)[O-] RZGFUGXQKMEMOO-SZXTZRQCSA-M 133220;136182 InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/p-1/b2-1-/t9-,10+/m1/s1 CPD-11260 cpd22922 MNXM6340 10-oxo-5,9-diazaundecanal 10-oxo-5,9-diazaundecanal C9H19N2O2 186 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=CCCC[NH2+]CCCNC(=O)C VYYITLJUFOHZTF-UHFFFAOYSA-O 51051;58858 InChI=1S/C9H18N2O2/c1-9(13)11-7-4-6-10-5-2-3-8-12/h8,10H,2-7H2,1H3,(H,11,13)/p+1 CPD-11271 cpd22923 MNXM1209 2-dehydro-3-deoxy-L-arabinonate 2-dehydro-3-deoxy-L-arabinonate C5H7O5 148 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(=O)C[C@H](CO)O UQIGQRSJIKIPKZ-GSVOUGTGSA-M 17647;1061;19533;35173;1063;11555;11557;17238;19532;19536 InChI=1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/p-1/t3-/m1/s1 C00684 CPD-1134 cpd22924 MNXM30243 CPD-11391 CPD-11391 C15H22 202 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC[CH](c1ccc(cc1)C)C)C VMYXUZSZMNBRCN-CQSZACIVSA-N HMDB59878;HMDB61838 10225;62757 InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3/t14-/m1/s1 C09649 CPD-11391;CPD-14200;CPD-14201 cpd22925 MNXM6000 (-)-beta-curcumene (-)-beta-curcumene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC[C@H](C1=CCC(=CC1)C)C)C JXZQZARENYGJMK-CQSZACIVSA-N 62760 InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,11,14H,5,7,9-10H2,1-4H3/t14-/m1/s1 CPD-11392 cpd22926 MNXM51182 diphosphoglycolyl proline diphosphoglycolyl proline C7H10NO10P2 333 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]1CCCN1C(=O)COP(=O)(OP(=O)(O)[O-])[O-] JFTJDUMMWOSHFL-UHFFFAOYSA-J InChI=1S/C7H13NO10P2/c9-6(8-3-1-2-5(8)7(10)11)4-17-20(15,16)18-19(12,13)14/h5H,1-4H2,(H,10,11)(H,15,16)(H2,12,13,14)/p-4 CPD-11394 cpd22927 MNXM1986 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid C15H13I2NO4 525 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](Cc1ccc(c(c1)I)Oc1ccc(c(c1)I)O)[NH3+] CPCJBZABTUOGNM-UHFFFAOYSA-N HMDB05869 176486 35430;45698;35429;45695 InChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21) CE2866 CPD-11395 cpd22928 MNXM8095 3,5-diiodo-L-thyronine 3,5-diiodo-L-thyronine C15H13I2NO4 525 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1ccc(cc1)O)[NH3+] ZHSOTLOTTDYIIK-UHFFFAOYSA-N HMDB00582;HMDB00627 89575;94696 InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) CPD-11396 cpd22929 MNXM18963 L-thyroxine phenolic beta-D-glucuronide L-thyroxine phenolic beta-D-glucuronide C21H18I4NO10 953 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [NH3+][C@H](C(=O)[O-])Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O[CH]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O RGHRJBIKIYUHEV-SGPDEFQSSA-M HMDB10326 InChI=1S/C21H19I4NO10/c22-8-1-6(3-12(26)19(30)31)2-9(23)16(8)34-7-4-10(24)17(11(25)5-7)35-21-15(29)13(27)14(28)18(36-21)20(32)33/h1-2,4-5,12-15,18,21,27-29H,3,26H2,(H,30,31)(H,32,33)/p-1/t12-,13-,14-,15+,18-,21?/m0/s1 CPD-11398 cpd22930 MNXM14482 3,5,3'-triiodo-L-thyronine phenolic beta-D-glucuronide 3,5,3'-triiodo-L-thyronine phenolic beta-D-glucuronide C21H19I3NO10 827 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [NH3+][C@H](C(=O)[O-])Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O YYFGGGCINNGOLE-ZDXOGFQLSA-M HMDB10346 InChI=1S/C21H20I3NO10/c22-9-6-8(33-17-10(23)3-7(4-11(17)24)5-12(25)19(29)30)1-2-13(9)34-21-16(28)14(26)15(27)18(35-21)20(31)32/h1-4,6,12,14-16,18,21,26-28H,5,25H2,(H,29,30)(H,31,32)/p-1/t12-,14-,15-,16+,18-,21+/m0/s1 CPD-11400 cpd22931 MNXM18962 L-thyroxine acyl beta-D-glucuronide L-thyroxine acyl beta-D-glucuronide C21H18I4NO10 953 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C([C@H](Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O)N)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O HMTFXPJOBPIOIN-DKBYMCRTSA-M InChI=1S/C21H19I4NO10/c22-8-4-7(5-9(23)13(8)27)34-17-10(24)1-6(2-11(17)25)3-12(26)20(33)36-21-16(30)14(28)15(29)18(35-21)19(31)32/h1-2,4-5,12,14-16,18,21,27-30H,3,26H2,(H,31,32)/p-1/t12-,14-,15-,16+,18-,21-/m0/s1 CPD-11401 cpd22932 MNXM14481 3,5,3'-triiodo-L-thyronine acyl beta-D-glucuronide 3,5,3'-triiodo-L-thyronine acyl beta-D-glucuronide C21H19I3NO10 827 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C([C@H](Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O)N)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O LQMBVWCQWFEPFK-DKBYMCRTSA-M InChI=1S/C21H20I3NO10/c22-9-6-8(1-2-13(9)26)33-17-10(23)3-7(4-11(17)24)5-12(25)20(32)35-21-16(29)14(27)15(28)18(34-21)19(30)31/h1-4,6,12,14-16,18,21,26-29H,5,25H2,(H,30,31)/p-1/t12-,14-,15-,16+,18-,21-/m0/s1 CPD-11402 cpd22933 MNXM9147 TA4 TA4 C14H7I4O4 748 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O PPJYSSNKSXAVDB-UHFFFAOYSA-M 131194;45954 InChI=1S/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20)/p-1 CPD-11403 cpd22934 MNXM8090 3,3',5-triiodothyroacetate 3,3',5-triiodothyroacetate C14H8I3O4 622 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O UOWZUVNAGUAEQC-UHFFFAOYSA-M 40021 InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)/p-1 CPD-11404 cpd22935 MNXM6817 3-iodothyronamine 3-iodothyronamine C14H15INO2 355 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]CCc1ccc(c(c1)I)Oc1ccc(cc1)O XIINYOJWNGOUPF-UHFFFAOYSA-O HMDB60524 89700 InChI=1S/C14H14INO2/c15-13-9-10(7-8-16)1-6-14(13)18-12-4-2-11(17)3-5-12/h1-6,9,17H,7-8,16H2/p+1 CPD-11405 cpd22936 MNXM9157 T0AM T0AM C14H16NO2 229 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]CCc1ccc(cc1)Oc1ccc(cc1)O OVUVNKDANCKDCK-UHFFFAOYSA-O InChI=1S/C14H15NO2/c15-10-9-11-1-5-13(6-2-11)17-14-7-3-12(16)4-8-14/h1-8,16H,9-10,15H2/p+1 CPD-11406 cpd22937 MNXM527828 L-tyrosine, O-(3,5-diiodo-4-(sulfooxy)phenyl)-3,5-diiodo- L-tyrosine, O-(3,5-diiodo-4-(sulfooxy)phenyl)-3,5-diiodo- C15H10I4NO7S 857 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [NH3+][C@H](C(=O)[O-])Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)OS(=O)(=O)[O-] InChI=1S/C15H11I4NO7S/c16-8-1-6(3-12(20)15(21)22)2-9(17)13(8)26-7-4-10(18)14(11(19)5-7)27-28(23,24)25/h1-2,4-5,12H,3,20H2,(H,21,22)(H,23,24,25)/t12-/m0/s1/CRV:28.6 cpd22938 MNXM171179 (2S)-2-amino-3-{3,5-diiodo-4-[3-iodo-4-(sulfooxy)phenoxy]phenyl}propanoic acid (2S)-2-amino-3-{3,5-diiodo-4-[3-iodo-4-(sulfooxy)phenoxy]phenyl}propanoic acid C15H11I3NO7S 731 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [NH3+][C@H](C(=O)[O-])Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)OS(=O)(=O)[O-] InChI=1S/C15H12I3NO7S/c16-9-6-8(1-2-13(9)26-27(22,23)24)25-14-10(17)3-7(4-11(14)18)5-12(19)15(20)21/h1-4,6,12H,5,19H2,(H,20,21)(H,22,23,24)/t12-/m0/s1/CRV:27.6 cpd22939 MNXM22026 tetraiodothyroacetate ether glucuronide tetraiodothyroacetate ether glucuronide C20H14I4O10 924 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O GYORPZQLVMNOGY-RUPWJETCSA-L InChI=1S/C20H16I4O10/c21-8-1-6(3-12(25)26)2-9(22)16(8)32-7-4-10(23)17(11(24)5-7)33-20-15(29)13(27)14(28)18(34-20)19(30)31/h1-2,4-5,13-15,18,20,27-29H,3H2,(H,25,26)(H,30,31)/p-2/t13-,14-,15+,18-,20+/m0/s1 CPD-11409 cpd22940 MNXM22178 triiodothyroacetate ether glucuronide triiodothyroacetate ether glucuronide C20H15I3O10 798 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O VXVBZMWOWMHXTQ-KFYUBCHVSA-L InChI=1S/C20H17I3O10/c21-9-6-8(31-17-10(22)3-7(4-11(17)23)5-13(24)25)1-2-12(9)32-20-16(28)14(26)15(27)18(33-20)19(29)30/h1-4,6,14-16,18,20,26-28H,5H2,(H,24,25)(H,29,30)/p-2/t14-,15-,16+,18-,20+/m0/s1 CPD-11410 cpd22941 MNXM22025 tetraiodothyroacetate ester glucuronide tetraiodothyroacetate ester glucuronide C20H15I4O10 924 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O XZMJVZBEXSKSSM-KFYUBCHVSA-M InChI=1S/C20H16I4O10/c21-8-4-7(5-9(22)13(8)26)32-17-10(23)1-6(2-11(17)24)3-12(25)33-20-16(29)14(27)15(28)18(34-20)19(30)31/h1-2,4-5,14-16,18,20,26-29H,3H2,(H,30,31)/p-1/t14-,15-,16+,18-,20+/m0/s1 CPD-11411 cpd22942 MNXM22177 triiodothyroacetate ester glucuronide triiodothyroacetate ester glucuronide C20H16I3O10 798 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O FPEJNMNXCSITJO-KFYUBCHVSA-M InChI=1S/C20H17I3O10/c21-9-6-8(1-2-12(9)24)31-17-10(22)3-7(4-11(17)23)5-13(25)32-20-16(28)14(26)15(27)18(33-20)19(29)30/h1-4,6,14-16,18,20,24,26-28H,5H2,(H,29,30)/p-1/t14-,15-,16+,18-,20+/m0/s1 CPD-11412 cpd22943 MNXM22497 alpha-patchoulene alpha-patchoulene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH]1CCC23[CH]1C[CH](C3(C)C)CC=C2C KVQOADNSNSUAJT-UHFFFAOYSA-N InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h5,10,12-13H,6-9H2,1-4H3 CPD-11413 cpd22944 MNXM22514 beta-patchoulene beta-patchoulene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH]1CCC2=C1C[CH]1CCC2(C1(C)C)C CSKINCSXMLCMAR-UHFFFAOYSA-N HMDB36736 InChI=1S/C15H24/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)14(11,2)3/h10-11H,5-9H2,1-4H3 CPD-11414 cpd22945 MNXM22520 gamma-patchoulene gamma-patchoulene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH]1CCC23[CH]1C[CH](C3(C)C)CCC2=C SLTLKLCDQWGISZ-UHFFFAOYSA-N InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h10,12-13H,2,5-9H2,1,3-4H3 CPD-11415 cpd22946 MNXM13043 4-(4-hydroxyphenoxy)-L-phenylalanine 4-(4-hydroxyphenoxy)-L-phenylalanine C15H15NO4 273 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](Cc1ccc(cc1)Oc1ccc(cc1)O)[NH3+] KKCIOUWDFWQUBT-AWEZNQCLSA-N HMDB00667 30662 InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 CPD-11428 cpd22947 MNXM63824 N-isopropylformamide N-isopropylformamide C4H9NO 87 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CNC(C)C KVTGAKFJRLBHLU-UHFFFAOYSA-N InChI=1S/C4H9NO/c1-4(2)5-3-6/h3-4H,1-2H3,(H,5,6) CPD-11435 cpd22948 MNXM34594 2,6-dichloro-4-nitrophenol 2,6-dichloro-4-nitrophenol C6H2Cl2NO3 207 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=N(=O)c1cc(Cl)c(c(c1)Cl)[O-] InChI=1S/C6H3Cl2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H/CRV:9.5 CPD-11436 cpd22949 MNXM588180 Noscal Noscal C24H26NO5S 441 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1[N-]C(=O)[CH](S1)Cc1ccc(cc1)OCC1(C)CCc2c(O1)c(C)c(c(c2C)O)C GXPHKUHSUJUWKP-UHFFFAOYSA-M InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)/p-1 cpd22950 MNXM35739 26,26,26,27,27,27-hexafluoro-1alpha,23(S),25-trihydroxyvitamin D3 26,26,26,27,27,27-hexafluoro-1alpha,23(S),25-trihydroxyvitamin D3 C27H38F6O4 540 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H](CC(C(F)(F)F)(C(F)(F)F)O)C[CH]([CH]1CC[CH]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)C[C@@H](C1=C)O)C SVMOCCGIPIDIDM-QLWBUPQPSA-N InChI=1S/C27H38F6O4/c1-15(11-20(35)14-25(37,26(28,29)30)27(31,32)33)21-8-9-22-17(5-4-10-24(21,22)3)6-7-18-12-19(34)13-23(36)16(18)2/h6-7,15,19-23,34-37H,2,4-5,8-14H2,1,3H3/b17-6+,18-7-/t15?,19-,20+,21?,22?,23+,24-/m1/s1 CPD-11440 cpd22951 MNXM44511 4-(2-(1-(4-chlorocinnamyl)piperazin-4-yl)ethyl)benzoate 4-(2-(1-(4-chlorocinnamyl)piperazin-4-yl)ethyl)benzoate C22H25ClN2O2 384 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(cc1)/C=C/CN1CC[NH+](CC1)CCc1ccc(cc1)C(=O)[O-] YQIGCNRBMYEJID-OWOJBTEDSA-N InChI=1S/C22H25ClN2O2/c23-21-9-5-18(6-10-21)2-1-12-24-14-16-25(17-15-24)13-11-19-3-7-20(8-4-19)22(26)27/h1-10H,11-17H2,(H,26,27)/b2-1+ CPD-11445 cpd22952 MNXM165076 plectaniaxanthin plectaniaxanthin C40H56O2 568 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/[CH](C(O)(C)C)O)\C)\C OMJAWWPQNWDDBQ-RCMIEKQSSA-N InChI=1S/C40H56O2/c1-31(19-13-21-33(3)22-15-24-35(5)27-29-38(41)40(9,10)42)17-11-12-18-32(2)20-14-23-34(4)26-28-37-36(6)25-16-30-39(37,7)8/h11-15,17-24,26-29,38,41-42H,16,25,30H2,1-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,29-27+,31-17+,32-18+,33-21+,34-23+,35-24+ CPD-11448 cpd22953 MNXM168369 myxol-2' fucoside myxol-2' fucoside C46H66O7 730 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[CH](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/[CH](C(O)(C)C)O[CH]1O[CH](C)[C@H]([C@H]([C@@H]1O)O)O)\C)\C MUCOHWBULSBLLZ-GVZUTNEGSA-N InChI=1S/C46H66O7/c1-31(17-12-13-18-32(2)20-15-23-34(4)25-27-39-36(6)29-38(47)30-45(39,8)9)19-14-21-33(3)22-16-24-35(5)26-28-40(46(10,11)51)53-44-43(50)42(49)41(48)37(7)52-44/h12-28,37-38,40-44,47-51H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,31-17+,32-18+,33-21+,34-23+,35-24+/t37?,38?,40?,41-,42-,43+,44?/m1/s1 CPD-11450 cpd22954 MNXM481947 3,4,3',4'-tetradehydro-1,2,1',2'-psi,psi-carotene-1,2,1',2'-tetrol 3,4,3',4'-tetradehydro-1,2,1',2'-psi,psi-carotene-1,2,1',2'-tetrol C40H56O4 600 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H](C(O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/[C@H](C(O)(C)C)O)\C)\C)\C)/C)/C)/C FREWEFHGNSZGSU-GABTXSFTSA-N InChI=1S/C40H56O4/c1-31(19-13-21-33(3)23-15-25-35(5)27-29-37(41)39(7,8)43)17-11-12-18-32(2)20-14-22-34(4)24-16-26-36(6)28-30-38(42)40(9,10)44/h11-30,37-38,41-44H,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,29-27+,30-28+,31-17+,32-18+,33-21+,34-22+,35-25+,36-26+/t37-,38-/m1/s1 CPD-11451 cpd22955 MNXM13287 beta,chi-carotene beta,chi-carotene C40H52 532 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/c1ccc(c(c1C)C)C)\C OBKAGPREMGURQY-GEWAIPMNSA-N InChI=1S/C40H52/c1-30(18-13-20-32(3)23-26-38-27-25-34(5)36(7)37(38)8)16-11-12-17-31(2)19-14-21-33(4)24-28-39-35(6)22-15-29-40(39,9)10/h11-14,16-21,23-28H,15,22,29H2,1-10H3/b12-11+,18-13+,19-14+,26-23+,28-24+,30-16+,31-17+,32-20+,33-21+ CPD-11456 cpd22956 MNXM12879 chi,chi-carotene chi,chi-carotene C40H48 528 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\c1ccc(c(c1C)C)C)/C)/C)/C=C/C=C(/C=C/c1ccc(c(c1C)C)C)\C UKQDELXQDGFRFW-RIRRTMASSA-N InChI=1S/C40H48/c1-29(17-13-19-31(3)21-25-39-27-23-33(5)35(7)37(39)9)15-11-12-16-30(2)18-14-20-32(4)22-26-40-28-24-34(6)36(8)38(40)10/h11-28H,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,29-15+,30-16+,31-19+,32-20+ CPD-11457 cpd22957 MNXM9723 18-hydroxy-chi,chi-carotene 18-hydroxy-chi,chi-carotene C40H48O 544 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCc1ccc(c(c1C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/c1ccc(c(c1C)C)C)\C)\C)/C)/C SJKJBVOTEODSQI-PRJKQOPHSA-N InChI=1S/C40H48O/c1-29(16-12-18-31(3)20-23-38-25-22-33(5)34(6)35(38)7)14-10-11-15-30(2)17-13-19-32(4)21-24-39-26-27-40(28-41)37(9)36(39)8/h10-27,41H,28H2,1-9H3/b11-10+,16-12+,17-13+,23-20+,24-21+,29-14+,30-15+,31-18+,32-19+ CPD-11459 cpd22958 MNXM13311 chi,chi-caroten-18-oate chi,chi-caroten-18-oate C40H45O2 558 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\c1ccc(c(c1C)C)C)/C)/C)/C=C/C=C(/C=C/c1ccc(c(c1C)C)C(=O)[O-])\C YIQWJSYFQYIIKG-OOJPSBAISA-M InChI=1S/C40H46O2/c1-28(16-12-18-30(3)20-23-37-25-22-32(5)33(6)34(37)7)14-10-11-15-29(2)17-13-19-31(4)21-24-38-26-27-39(40(41)42)36(9)35(38)8/h10-27H,1-9H3,(H,41,42)/p-1/b11-10+,16-12+,17-13+,23-20+,24-21+,28-14+,29-15+,30-18+,31-19+ CPD-11460 cpd22959 MNXM9722 18'-hydroxy-chi,chi-caroten-18-oate 18'-hydroxy-chi,chi-caroten-18-oate C40H45O3 574 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OCc1ccc(c(c1C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/c1ccc(c(c1C)C)C(=O)[O-])\C)\C)/C)/C QELCRTHCYSTRJW-GQHZKSQNSA-M InChI=1S/C40H46O3/c1-28(15-11-17-30(3)19-21-36-23-24-38(27-41)33(6)32(36)5)13-9-10-14-29(2)16-12-18-31(4)20-22-37-25-26-39(40(42)43)35(8)34(37)7/h9-26,41H,27H2,1-8H3,(H,42,43)/p-1/b10-9+,15-11+,16-12+,21-19+,22-20+,28-13+,29-14+,30-17+,31-18+ CPD-11461 cpd22960 MNXM21955 chi,chi-caroten-18,18'-dioate chi,chi-caroten-18,18'-dioate C40H42O4 588 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\c1ccc(c(c1C)C)C(=O)[O-])/C)/C)/C=C/C=C(/C=C/c1ccc(c(c1C)C)C(=O)[O-])\C BFYXFUUHZKWAJW-TUOVYMBRSA-L InChI=1S/C40H44O4/c1-27(15-11-17-29(3)19-21-35-23-25-37(39(41)42)33(7)31(35)5)13-9-10-14-28(2)16-12-18-30(4)20-22-36-24-26-38(40(43)44)34(8)32(36)6/h9-26H,1-8H3,(H,41,42)(H,43,44)/p-2/b10-9+,15-11+,16-12+,21-19+,22-20+,27-13+,28-14+,29-17+,30-18+ CPD-11462 cpd22961 MNXM17205 demethylspheroidenone demethylspheroidenone C40H56O2 568 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\C(=O)C(O)(C)C)/C)/C)/C)/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C YXTRGWPAUSOLAD-HMSUWCNJSA-N InChI=1S/C40H56O2/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39(41)40(9,10)42/h11-12,14-15,17-20,22-26,28-31,42H,13,16,21,27H2,1-10H3/b12-11+,22-14+,23-15+,28-17+,31-30+,33-19+,34-20+,35-24+,36-25+,37-26+,38-29+ CPD-11465 cpd22962 MNXM13276 zeaxanthin-beta-D-glucoside zeaxanthin-beta-D-glucoside C46H66O7 730 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](O[C@@H]2CC(=C(C(C2)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C)C[C@H](CC2(C)C)O)\C)\C)/C)/C)C)[C@@H]([C@H]([C@@H]1O)O)O BSWLTLQDCPLUPH-BVUHLDCASA-N InChI=1S/C46H66O7/c1-30(17-13-19-32(3)21-23-38-34(5)25-36(48)27-45(38,7)8)15-11-12-16-31(2)18-14-20-33(4)22-24-39-35(6)26-37(28-46(39,9)10)52-44-43(51)42(50)41(49)40(29-47)53-44/h11-24,36-37,40-44,47-51H,25-29H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,30-15+,31-16+,32-19+,33-20+/t36-,37-,40-,41-,42+,43-,44?/m1/s1 CPD-11470 cpd22963 MNXM89519 beta-cryptoxanthin glucoside beta-cryptoxanthin glucoside C46H66O6 714 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](O[C@@H]2CC(=C(C(C2)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C)CCCC2(C)C)\C)\C)/C)/C)C)[C@@H]([C@H]([C@@H]1O)O)O ZHJIWERYMKQKHH-PQJRUUJVSA-N InChI=1S/C46H66O6/c1-31(18-13-20-33(3)23-25-38-35(5)22-15-27-45(38,7)8)16-11-12-17-32(2)19-14-21-34(4)24-26-39-36(6)28-37(29-46(39,9)10)51-44-43(50)42(49)41(48)40(30-47)52-44/h11-14,16-21,23-26,37,40-44,47-50H,15,22,27-30H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,31-16+,32-17+,33-20+,34-21+/t37-,40-,41-,42+,43-,44?/m1/s1 CPD-11472 cpd22964 MNXM9955 3,4-dihydroxybenzoate-adenylate 3,4-dihydroxybenzoate-adenylate C17H17N5O10P 483 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OC(=O)c2ccc(c(c2)O)O)[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N YDVDHHNNOYDHLY-XNIJJKJLSA-M InChI=1S/C17H18N5O10P/c18-14-11-15(20-5-19-14)22(6-21-11)16-13(26)12(25)10(31-16)4-30-33(28,29)32-17(27)7-1-2-8(23)9(24)3-7/h1-3,5-6,10,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/p-1/t10-,12-,13-,16-/m1/s1 CPD-11474 cpd22965 MNXM36053 3,4-dihydroxybenzoate-spermidine 3,4-dihydroxybenzoate-spermidine C14H25N3O3 281 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [NH3+]CCCC[NH2+]CCCNC(=O)c1ccc(c(c1)O)O IMDGSDQDBBVVDA-UHFFFAOYSA-Q InChI=1S/C14H23N3O3/c15-6-1-2-7-16-8-3-9-17-14(20)11-4-5-12(18)13(19)10-11/h4-5,10,16,18-19H,1-3,6-9,15H2,(H,17,20)/p+3 CPD-11476 cpd22966 MNXM723383 3,4-dihydroxybenzoate-spermidine-citrate 3,4-dihydroxybenzoate-spermidine-citrate C20H28N3O9 455 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(CC(C(=O)[O-])(CC(=O)[O-])O)NCCCC[NH2+]CCCNC(=O)c1ccc(c(c1)O)O FXIUYHSBLDKCJD-UHFFFAOYSA-N InChI=1S/C20H29N3O9/c24-14-5-4-13(10-15(14)25)18(29)23-9-3-7-21-6-1-2-8-22-16(26)11-20(32,19(30)31)12-17(27)28/h4-5,10,21,24-25,32H,1-3,6-9,11-12H2,(H,22,26)(H,23,29)(H,27,28)(H,30,31) cpd22967 MNXM8916 N-citryl-spermidine N-citryl-spermidine C13H25N3O6 319 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]CCC[NH2+]CCCCNC(=O)CC(C(=O)[O-])(CC(=O)[O-])O JJVVKHQEFSESNM-UHFFFAOYSA-N InChI=1S/C13H25N3O6/c14-4-3-6-15-5-1-2-7-16-10(17)8-13(22,12(20)21)9-11(18)19/h15,22H,1-9,14H2,(H,16,17)(H,18,19)(H,20,21) CPD-11479 cpd22968 MNXM12423 N8,N'8-citryl-bis(spermidine) N8,N'8-citryl-bis(spermidine) C20H45N6O5 446 ModelSEED 3 1 0 null 0 10000000 10000000 null null null [NH3+]CCC[NH2+]CCCCNC(=O)CC(C(=O)[O-])(CC(=O)NCCCC[NH2+]CCC[NH3+])O TWSVXJTXJAEAHP-UHFFFAOYSA-Q InChI=1S/C20H42N6O5/c21-7-5-11-23-9-1-3-13-25-17(27)15-20(31,19(29)30)16-18(28)26-14-4-2-10-24-12-6-8-22/h23-24,31H,1-16,21-22H2,(H,25,27)(H,26,28)(H,29,30)/p+3 CPD-11480 cpd22969 MNXM8926 N1-(3,4-dihydroxybenzoyl)-N8,N'8-citryl-bis(spermidine) N1-(3,4-dihydroxybenzoyl)-N8,N'8-citryl-bis(spermidine) C27H48N6O8 582 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [NH3+]CCC[NH2+]CCCCNC(=O)CC(C(=O)[O-])(CC(=O)NCCCC[NH2+]CCCNC(=O)c1ccc(c(c1)O)O)O WFTUITCRVHXYNE-UHFFFAOYSA-Q InChI=1S/C27H46N6O8/c28-9-5-12-29-10-1-3-14-31-23(36)18-27(41,26(39)40)19-24(37)32-15-4-2-11-30-13-6-16-33-25(38)20-7-8-21(34)22(35)17-20/h7-8,17,29-30,34-35,41H,1-6,9-16,18-19,28H2,(H,31,36)(H,32,37)(H,33,38)(H,39,40)/p+3 CPD-11481 cpd22970 MNXM10073 3-O-methyldopa 3-O-methyldopa C10H13NO4 211 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(ccc1O)C[C@@H](C(=O)[O-])[NH3+] PFDUUKDQEHURQC-ZETCQYMHSA-N HMDB60747 133668;82913 InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1 CE2176 CPD-11496 cpd22971 MNXM36369 3-chloro-4-hydroxybenzoate 3-chloro-4-hydroxybenzoate C7H4ClO3 172 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1ccc(c(c1)Cl)O QGNLHMKIGMZKJX-UHFFFAOYSA-M InChI=1S/C7H5ClO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)/p-1 CPD-11498 cpd22972 MNXM37445 4-fluoro-3-hydroxybenzoate 4-fluoro-3-hydroxybenzoate C7H4FO3 156 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1ccc(c(c1)O)F QATKOZUHTGAWMG-UHFFFAOYSA-M InChI=1S/C7H5FO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,(H,10,11)/p-1 CPD-11499 cpd22973 MNXM507010 CPD-11500 CPD-11500 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CC(C(=O)[O-])C(=O)[O-] cpd22974 MNXM507011 CPD-11501 CPD-11501 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C1=C(C)C(=O)c2c(C1=O)cccc2 cpd22975 MNXM20082 5-n-amylresorcinol 5-n-amylresorcinol C11H16O2 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCc1cc(O)cc(c1)O IRMPFYJSHJGOPE-UHFFFAOYSA-N 66960 InChI=1S/C11H16O2/c1-2-3-4-5-9-6-10(12)8-11(13)7-9/h6-8,12-13H,2-5H2,1H3 CPD-11505 cpd22976 MNXM22027 tetraketide pyrone tetraketide pyrone C12H16O4 224 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCC(=O)Cc1cc(O)cc(=O)o1 GHURLXDGHMZIGJ-UHFFFAOYSA-N 66959 InChI=1S/C12H16O4/c1-2-3-4-5-9(13)6-11-7-10(14)8-12(15)16-11/h7-8,14H,2-6H2,1H3 CPD-11506 cpd22977 MNXM22179 triketide pyrone triketide pyrone C10H14O3 182 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCc1cc(O)cc(=O)o1 YIXLDRQOKWESBI-UHFFFAOYSA-N 66958 InChI=1S/C10H14O3/c1-2-3-4-5-9-6-8(11)7-10(12)13-9/h6-7,11H,2-5H2,1H3 CPD-11507 cpd22978 MNXM59953 CPD-11512 CPD-11512 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *c1c(*)c(c(c(c1*)*)*)[C@H]1Oc2c(*)c(*)c(c(c2[C@@H]([C@@H]1O)O)*)* 60835 C21418 CPD-11512 cpd22979 MNXM165048 OPC8-trans-2-enoyl-CoA OPC8-trans-2-enoyl-CoA C39H58N7O18P3S 1041 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CC/C=C\C[C@H]1[C@@H](CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)([O-])[O-])O)n2cnc3c2ncnc3N)[O-])[O-])(C)C)O)CCC1=O WDBPMRZYBZCIQE-WCBSGRPJSA-J InChI=1S/C39H62N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,11,14,23-26,28,32-34,38,50-51H,4,6-8,10,12-13,15-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/b9-5-,14-11+/t25?,26?,28-,32-,33-,34+,38-/m1/s1 CPD-11518 cpd22980 MNXM165046 OPC8-3-hydroxyacyl-CoA OPC8-3-hydroxyacyl-CoA C39H60N7O19P3S 1059 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CC/C=C\C[C@H]1[C@@H](CCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)([O-])[O-])O)n2cnc3c2ncnc3N)[O-])[O-])(C)C)O)O)CCC1=O PDDHCVXPABQISO-MFYIAUATSA-J InChI=1S/C39H64N7O19P3S/c1-4-5-7-12-26-24(13-14-27(26)48)10-8-6-9-11-25(47)19-30(50)69-18-17-41-29(49)15-16-42-37(53)34(52)39(2,3)21-62-68(59,60)65-67(57,58)61-20-28-33(64-66(54,55)56)32(51)38(63-28)46-23-45-31-35(40)43-22-44-36(31)46/h5,7,22-26,28,32-34,38,47,51-52H,4,6,8-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/p-4/b7-5-/t24?,25?,26?,28-,32-,33-,34+,38-/m1/s1 CPD-11519 cpd22981 MNXM165047 OPC8-3-ketoacyl-CoA OPC8-3-ketoacyl-CoA C39H58N7O19P3S 1057 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CC/C=C\C[C@H]1[C@@H](CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)([O-])[O-])O)n2cnc3c2ncnc3N)[O-])[O-])(C)C)O)CCC1=O YYCCMACTOAJGGW-LHVXMLCWSA-J InChI=1S/C39H62N7O19P3S/c1-4-5-7-12-26-24(13-14-27(26)48)10-8-6-9-11-25(47)19-30(50)69-18-17-41-29(49)15-16-42-37(53)34(52)39(2,3)21-62-68(59,60)65-67(57,58)61-20-28-33(64-66(54,55)56)32(51)38(63-28)46-23-45-31-35(40)43-22-44-36(31)46/h5,7,22-24,26,28,32-34,38,51-52H,4,6,8-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/p-4/b7-5-/t24?,26?,28-,32-,33-,34+,38-/m1/s1 CPD-11520 cpd22982 MNXM165045 OPC6-trans-2-enoyl-CoA OPC6-trans-2-enoyl-CoA C37H54N7O18P3S 1013 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CC/C=C\C[C@H]1[C@@H](CCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)([O-])[O-])O)n2cnc3c2ncnc3N)[O-])[O-])(C)C)O)CCC1=O IEENEQSEOWXDQK-JXVDQXHRSA-J InChI=1S/C37H58N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,9,12,21-24,26,30-32,36,48-49H,4,6,8,10-11,13-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/b7-5-,12-9+/t23?,24?,26-,30-,31-,32+,36-/m1/s1 CPD-11522 cpd22983 MNXM165043 OPC6-3-hydroxyacyl-CoA OPC6-3-hydroxyacyl-CoA C37H56N7O19P3S 1031 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CC/C=C\C[C@H]1[C@@H](CCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)([O-])[O-])O)n2cnc3c2ncnc3N)[O-])[O-])(C)C)O)O)CCC1=O OMDQVIUYDJAWHX-QUEZHLOUSA-J InChI=1S/C37H60N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-24,26,30-32,36,45,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-4/b6-5-/t22?,23?,24?,26-,30-,31-,32+,36-/m1/s1 CPD-11523 cpd22984 MNXM165044 OPC6-3-ketoacyl-CoA OPC6-3-ketoacyl-CoA C37H54N7O19P3S 1029 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CC/C=C\C[C@H]1[C@@H](CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)([O-])[O-])O)n2cnc3c2ncnc3N)[O-])[O-])(C)C)O)CCC1=O ADGIRVMSHGGGHU-JYNUABGASA-J InChI=1S/C37H58N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-22,24,26,30-32,36,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-4/b6-5-/t22?,24?,26-,30-,31-,32+,36-/m1/s1 CPD-11524 cpd22985 MNXM165042 OPC4-trans-2-enoyl-CoA OPC4-trans-2-enoyl-CoA C35H50N7O18P3S 985 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CC/C=C\C[C@H]1[C@@H](C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)([O-])[O-])O)n2cnc3c2ncnc3N)[O-])[O-])(C)C)O)CCC1=O QSAQFDYWYNLXEC-RBHATRMTSA-J InChI=1S/C35H54N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-7,10,19-22,24,28-30,34,46-47H,4,8-9,11-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/b6-5-,10-7+/t21?,22?,24-,28-,29-,30+,34-/m1/s1 CPD-11526 cpd22986 MNXM165040 OPC4-3-hydroxyacyl-CoA OPC4-3-hydroxyacyl-CoA C35H52N7O19P3S 1003 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CC/C=C\C[C@H]1[C@H](CCC1=O)C[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O YUFHOTSRMDFGNS-RMZRXERISA-J InChI=1S/C35H56N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-21(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-32(27)42/h5-6,18-22,24,28-30,34,43,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/p-4/b6-5-/t20?,21?,22?,24-,28-,29-,30+,34-/m1/s1 CPD-11527 cpd22987 MNXM165041 OPC4-3-ketoacyl-CoA OPC4-3-ketoacyl-CoA C35H50N7O19P3S 1001 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CC/C=C\C[C@H]1[C@H](CCC1=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O QGJLCXXJEFRWHP-BUMUVWNNSA-J InChI=1S/C35H54N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-21(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-32(27)42/h5-6,18-20,22,24,28-30,34,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/p-4/b6-5-/t20?,22?,24-,28-,29-,30+,34-/m1/s1 CPD-11528 cpd22988 MNXM164856 jasmonoyl-CoA jasmonoyl-CoA C33H48N7O18P3S 959 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CC/C=C\C[C@H]1[C@H](CCC1=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O WQKKCPPNDKSAIU-PCDAEQFSSA-J InChI=1S/C33H52N7O18P3S/c1-4-5-6-7-20-19(8-9-21(20)41)14-24(43)62-13-12-35-23(42)10-11-36-31(46)28(45)33(2,3)16-55-61(52,53)58-60(50,51)54-15-22-27(57-59(47,48)49)26(44)32(56-22)40-18-39-25-29(34)37-17-38-30(25)40/h5-6,17-20,22,26-28,32,44-45H,4,7-16H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/b6-5-/t19?,20?,22-,26-,27-,28+,32-/m1/s1 CPD-11529 cpd22989 MNXM11371 dihydroconiferyl aldehyde dihydroconiferyl aldehyde C10H12O3 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CCCc1ccc(c(c1)OC)O KIEATOGEYUWTSR-UHFFFAOYSA-N InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-7,12H,2-3H2,1H3 CPD-11530 cpd22990 MNXM42129 anhydroretinol anhydroretinol C20H28 268 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C/C(=C/C=C/C(=C/C=C\1/C(=CCCC1(C)C)C)/C)/C FWNRILWHNGFAIN-OYUWDNMLSA-N HMDB62447 InChI=1S/C20H28/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-14H,1,9,15H2,2-6H3/b11-8+,16-10+,17-13+,19-14- CE5014 CPD-11536 cpd22991 MNXM79965 pyrimidine-pyrimidone (6-4) photoproduct pyrimidine-pyrimidone (6-4) photoproduct null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-11538 cpd22992 MNXM723183 (Z)-cinnamoyl-CoA (Z)-cinnamoyl-CoA C30H38N7O17P3S 897 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)/C=C\c1ccccc1)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O JVNVHNHITFVWIX-UZYBRBRXSA-J InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/b9-8-/t19-,23-,24-,25+,29-/m1/s1 CPD-11549 cpd22993 MNXM153146 N-aminomethyldopa N-aminomethyldopa C10H13N2O4 226 ModelSEED -1 1 0 null 0 10000000 10000000 null null null NN[C@](C(=O)[O-])(Cc1ccc(c(c1)O)O)C TZFNLOMSOLWIDK-JTQLQIEISA-M 39585 InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/p-1/t10-/m0/s1 CPD-11550 cpd22994 MNXM8717 hexaketide pyrone hexaketide pyrone C12H10O5 234 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc(C)c(c(c1)O)c1cc(O)cc(=O)o1 PNZHRLSVSIGZON-UHFFFAOYSA-M InChI=1S/C12H10O5/c1-6-2-7(13)3-9(15)12(6)10-4-8(14)5-11(16)17-10/h2-5,13-15H,1H3/p-1 CPD-11553 cpd22995 MNXM11803 heptaketide pyrone heptaketide pyrone C14H12O6 276 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc(C)c(c(c1)O)C(=O)Cc1cc(O)cc(=O)o1 JIBVOQAUTOPGPH-UHFFFAOYSA-M 74295 InChI=1S/C14H12O6/c1-7-2-8(15)4-11(17)14(7)12(18)6-10-3-9(16)5-13(19)20-10/h2-5,15-17H,6H2,1H3/p-1 CPD-11554 cpd22996 MNXM12512 SEK4 SEK4 C16H13O7 318 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Oc1cc(Cc2cc([O-])cc(=O)o2)c2c(c1)OC(CC2=O)(C)O WFNZGUNBSCUXFX-UHFFFAOYSA-M InChI=1S/C16H14O7/c1-16(21)7-12(19)15-8(2-9(17)5-13(15)23-16)3-11-4-10(18)6-14(20)22-11/h2,4-6,17-18,21H,3,7H2,1H3/p-1 CPD-11555 cpd22997 MNXM12513 SEK4b SEK4b C16H13O7 318 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Oc1cc(=O)oc(c1)[CH-]C1(O)CC(=O)c2c(O1)cc(cc2C)O HGUDIMWMSCJLCD-UHFFFAOYSA-N InChI=1S/C16H13O7/c1-8-2-9(17)4-13-15(8)12(19)7-16(21,23-13)6-11-3-10(18)5-14(20)22-11/h2-6,17-18,21H,7H2,1H3/q-1 CPD-11556 cpd22998 MNXM15834 aloenin aloenin C19H22O10 410 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc(O)cc(c2c2cc(OC)cc(=O)o2)C)[C@@H]([C@H]([C@@H]1O)O)O KFJNVVJUICKJEQ-LQDZTQBFSA-N InChI=1S/C19H22O10/c1-8-3-9(21)4-11(15(8)12-5-10(26-2)6-14(22)27-12)28-19-18(25)17(24)16(23)13(7-20)29-19/h3-6,13,16-21,23-25H,7H2,1-2H3/t13-,16-,17+,18-,19-/m1/s1 CPD-11557 cpd22999 MNXM57018 IAA-phenylalanine IAA-phenylalanine C17H15N2O2 280 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](Nc1c[nH]c2c1cccc2)Cc1ccccc1 SOJLVIBHLQRFLT-UHFFFAOYSA-M InChI=1S/C17H16N2O2/c20-17(21)15(10-12-6-2-1-3-7-12)19-16-11-18-14-9-5-4-8-13(14)16/h1-9,11,15,18-19H,10H2,(H,20,21)/p-1 CPD-11559 cpd23000 MNXM496828 C-terminal protein amino acid methyl ester C-terminal protein amino acid methyl ester null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd23001 MNXM680838 protein amino acid protein amino acid null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]([NH3+])* cpd23002 MNXM11804 heptaketide pyrone intermediate heptaketide pyrone intermediate C14H10O6 276 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(Cc1cc(=O)c2c(o1)cc(cc2C)[O-])CC(=O)[O-] QIINDYLWHQVGEZ-UHFFFAOYSA-L InChI=1S/C14H12O6/c1-7-2-8(15)4-12-14(7)11(17)6-10(20-12)3-9(16)5-13(18)19/h2,4,6,15H,3,5H2,1H3,(H,18,19)/p-2 CPD-11566 cpd23004 MNXM31034 (3-nitrobenzoyl)alanine (3-nitrobenzoyl)alanine C10H10N2O5 238 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](CC(=O)c1cccc(c1)N(=O)=O)[NH3+] InChI=1S/C10H10N2O5/c11-8(10(14)15)5-9(13)6-2-1-3-7(4-6)12(16)17/h1-4,8H,5,11H2,(H,14,15)/CRV:12.5 CPD-11569 cpd23005 MNXM6354 N5-hydroxy-L-ornithine N5-hydroxy-L-ornithine C5H12N2O3 148 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ONCCC[C@@H](C(=O)[O-])[NH3+] OZMJDTPATROLQC-BYPYZUCNSA-N 78275;79095 InChI=1S/C5H12N2O3/c6-4(5(8)9)2-1-3-7-10/h4,7,10H,1-3,6H2,(H,8,9)/t4-/m0/s1 C20850 CPD-11571 cpd23007 MNXM9777 2,5-Di(hydroxymethyl)furan 2,5-Di(hydroxymethyl)furan C6H8O3 128 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCc1ccc(o1)CO DSLRVRBSNLHVBH-UHFFFAOYSA-N 59984 InChI=1S/C6H8O3/c7-3-5-1-2-6(4-8)9-5/h1-2,7-8H,3-4H2 C20443 CPD-11573 cpd23008 MNXM57352 3-(3-indolyl)acrylic acid 3-(3-indolyl)acrylic acid C11H8NO2 187 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C=C/c1c[nH]c2c1cccc2 PLVPPLCLBIEYEA-AATRIKPKSA-M 131929;132244 InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/p-1/b6-5+ C21283 CPD-11578 cpd23009 MNXM39007 4-androstene-6alpha,17beta-diol-3-one 4-androstene-6alpha,17beta-diol-3-one C19H28O3 304 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C XSEGWEUVSZRCBC-QXROXWLYSA-N InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16-,17-,18+,19-/m0/s1 CPD-11583 cpd23010 MNXM64037 N1,N8-diacetylspermidine N1,N8-diacetylspermidine C11H24N3O2 229 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC(=O)NCCC[NH2+]CCCCNC(=O)C BKCVMAZDKFQPHB-UHFFFAOYSA-O HMDB41947 InChI=1S/C11H23N3O2/c1-10(15)13-8-4-3-6-12-7-5-9-14-11(2)16/h12H,3-9H2,1-2H3,(H,13,15)(H,14,16)/p+1 CE1059 CPD-11585 cpd23011 MNXM51172 diphenylthiocarbazone diphenylthiocarbazone C13H12N4S 256 ModelSEED 0 1 0 null 0 10000000 10000000 null null null S=C(/N=N/c1ccccc1)NNc1ccccc1 UOFGSWVZMUXXIY-BMRADRMJSA-M InChI=1S/C13H12N4S/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14H,(H,16,18)/p-1/b17-15+ CPD-11586 cpd23012 MNXM570928 ms2i6A ms2i6A null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSc1nc(NCC=C(C)C)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(O*)[O-])COP(=O)(O*)[O-] cpd23013 MNXM22211 2-methylthio-cis-ribozeatin 2-methylthio-cis-ribozeatin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC/C(=C\CNc1nc(SC)nc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(O*)[O-])COP(=O)(O*)[O-])/C CPD-11593 cpd23014 MNXM33445 15-hydroxypentadecanoate 15-hydroxypentadecanoate C15H29O3 258 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OCCCCCCCCCCCCCCC(=O)[O-] BZUNJUAMQZRJIP-UHFFFAOYSA-M 79169;84203 InChI=1S/C15H30O3/c16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(17)18/h16H,1-14H2,(H,17,18)/p-1 CPD-11594 cpd23015 MNXM32972 1-pentadecanol 1-pentadecanol C15H32O 228 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCO REIUXOLGHVXAEO-UHFFFAOYSA-N HMDB13299 77468 InChI=1S/C15H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-15H2,1H3 CPD-11595 cpd23016 MNXM32027 1,16-hexadecandiol 1,16-hexadecandiol C16H34O2 258 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCCCCCCCCCCCCCCCCO GJBXIPOYHVMPQJ-UHFFFAOYSA-N InChI=1S/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2 CPD-17642 cpd23017 MNXM65162 O-glucosyl-tomatidine O-glucosyl-tomatidine C33H56NO7 577 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@]3(O2)CC[C@@H](C[NH2+]3)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O JDRMNHOIHYWSFN-MULVFALLSA-O InChI=1S/C33H55NO7/c1-17-7-12-33(34-15-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(38)28(37)27(36)25(16-35)40-30/h17-30,34-38H,5-16H2,1-4H3/p+1/t17-,18-,19-,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30?,31-,32-,33-/m0/s1 CPD-11598 cpd23018 MNXM588356 O-glucosyl-ergosterol O-glucosyl-ergosterol C34H54O6 558 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@H]2CC[C@]3(C(=CC=C4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O MKZPNGBJJJZJMI-UOSQYACQSA-N InChI=1S/C34H54O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h7-10,19-21,23,25-32,35-38H,11-18H2,1-6H3/b8-7+/t20-,21+,23-,25?,26?,27?,28+,29+,30-,31+,32?,33-,34+/m0/s1 cpd23019 MNXM484455 3-O-beta-D-glucopyranosylstigmasterol 3-O-beta-D-glucopyranosylstigmasterol C35H58O6 574 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C VWDLOXMZIGUBKM-GAVFKNSOSA-N InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/b9-8+/t21-,22-,24+,25?,26?,27?,28?,29-,30-,31+,32-,33?,34+,35-/m1/s1 cpd23020 MNXM484456 3-O-beta-D-glucosyl-beta-sitosterol 3-O-beta-D-glucosyl-beta-sitosterol C35H60O6 576 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C NPJICTMALKLTFW-MSNYQJDCSA-N InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26?,27+,28+,29-,30-,31+,32-,33?,34+,35-/m1/s1 cpd23021 MNXM44134 beta-L-mannose beta-L-mannose C6H12O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1O[C@H](O)[C@@H]([C@@H]([C@H]1O)O)O WQZGKKKJIJFFOK-YJRYQGEOSA-N 37679 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m0/s1 CPD-11611 cpd23022 MNXM525955 glucosyl-ecdysteroid glucosyl-ecdysteroid null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd23023 MNXM41427 alpha-L-mannose alpha-L-mannose C6H12O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1O[C@@H](O)[C@@H]([C@@H]([C@H]1O)O)O WQZGKKKJIJFFOK-HGVZOGFYSA-N 37680 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m0/s1 CPD-11613 cpd23024 MNXM507500 (R)-pipecolate (R)-pipecolate C6H11NO2 129 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]1CCCC[NH2+]1 HXEACLLIILLPRG-RXMQYKEDSA-N HMDB05960;HMDB62767 18703;41582;18704;41574 InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1 CPD-11619 cpd23025 MNXM167476 CPD-11620 CPD-11620 C6H13N2O 128 ModelSEED 1 1 0 null 0 10000000 10000000 null null null NC(=O)[CH]1CCCC[NH2+]1 XIMBESZRBTVIOD-UHFFFAOYSA-O InChI=1S/C6H12N2O/c7-6(9)5-3-1-2-4-8-5/h5,8H,1-4H2,(H2,7,9)/p+1 CPD-11620 cpd23026 MNXM31866 (R)-piperidine-3-carboxylate (R)-piperidine-3-carboxylate C6H11NO2 129 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]1CCC[NH2+]C1 XJLSEXAGTJCILF-YFKPBYRVSA-N 222169 InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 CPD-11627 cpd23027 MNXM6559 (R)-piperazine-2-tert-butylcarboxamide (R)-piperazine-2-tert-butylcarboxamide C9H20N3O 185 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=C([C@@H]1NCC[NH2+]C1)NC(C)(C)C OEZDMLLCIUSINT-SSDOTTSWSA-O 55359;60254 InChI=1S/C9H19N3O/c1-9(2,3)12-8(13)7-6-10-4-5-11-7/h7,10-11H,4-6H2,1-3H3,(H,12,13)/p+1/t7-/m1/s1 CPD-11632 cpd23028 MNXM97368 CPD-11633 CPD-11633 C5H12N3O 129 ModelSEED 1 1 0 null 0 10000000 10000000 null null null NC(=O)[CH]1C[NH2+]CCN1 BRYCUMKDWMEGMK-UHFFFAOYSA-O InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/p+1 CPD-11633 cpd23029 MNXM59516 L-proline-p-nitroanilide L-proline-p-nitroanilide C11H14N3O3 235 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=C([CH]1CCC[NH2+]1)Nc1ccc(cc1)N(=O)=O InChI=1S/C11H13N3O3/c15-11(10-2-1-7-12-10)13-8-3-5-9(6-4-8)14(16)17/h3-6,10,12H,1-2,7H2,(H,13,15)/CRV:14.5 CPD-11635 cpd23030 MNXM59268 L-alaninamide L-alaninamide C3H9N2O 88 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[C@H]([NH3+])C(=O)N HQMLIDZJXVVKCW-REOHCLBHSA-O 21217;74169 InChI=1S/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)/p+1/t2-/m0/s1 CPD-11636 cpd23031 MNXM59486 L-methioninamide L-methioninamide C5H13N2OS 148 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CSCC[CH]([NH3+])C(=O)N GSYTVXOARWSQSV-BYPYZUCNSA-O 21362 InChI=1S/C5H12N2OS/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H2,7,8)/p+1/t4-/m0/s1 CPD-11637 cpd23032 MNXM48511 D-glutaminamide D-glutaminamide C5H12N3O2 145 ModelSEED 1 1 0 null 0 10000000 10000000 null null null NC(=O)CC[C@H](C(=O)N)[NH3+] LCGISIDBXHGCDW-GSVOUGTGSA-O InChI=1S/C5H11N3O2/c6-3(5(8)10)1-2-4(7)9/h3H,1-2,6H2,(H2,7,9)(H2,8,10)/p+1/t3-/m1/s1 CPD-11638 cpd23033 MNXM6517 (R)-piperidine-3-carboxamide (R)-piperidine-3-carboxamide C6H13N2O 128 ModelSEED 1 1 0 null 0 10000000 10000000 null null null NC(=O)[C@@H]1CCC[NH2+]C1 BVOCPVIXARZNQN-RXMQYKEDSA-O 60113;60118 InChI=1S/C6H12N2O/c7-6(9)5-2-1-3-8-4-5/h5,8H,1-4H2,(H2,7,9)/p+1/t5-/m1/s1 CPD-11639 cpd23034 MNXM174223 (S)-piperazine-2-tert-butylcarboxamide (S)-piperazine-2-tert-butylcarboxamide C9H20N3O 185 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=C([C@H]1NCC[NH2+]C1)NC(C)(C)C OEZDMLLCIUSINT-ZETCQYMHSA-O InChI=1S/C9H19N3O/c1-9(2,3)12-8(13)7-6-10-4-5-11-7/h7,10-11H,4-6H2,1-3H3,(H,12,13)/p+1/t7-/m0/s1 CPD-11640 cpd23035 MNXM10225 4-methylumbelliferyl glucoside 4-methylumbelliferyl glucoside C16H18O8 338 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@@H]([C@H]([C@@H]1O)O)O YUDPTGPSBJVHCN-YMILTQATSA-N 91117 InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1 CPD-11641 cpd23036 MNXM31297 (5S)-5,6-dihydro-5-(thymidin-7-yl)thymidine (in DNA) (5S)-5,6-dihydro-5-(thymidin-7-yl)thymidine (in DNA) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(OC[C@H]1O[C@@H]2C[C@@H]1OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1OP(=O)(O*)[O-])n1cc(C[C@]3(CN2C(=O)NC3=O)C)c(=O)[nH]c1=O)[O-] CPD-11642 cpd23037 MNXM22076 thymidylyl-(3'-5')-thymidylate (in DNA) thymidylyl-(3'-5')-thymidylate (in DNA) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O*)[O-])n1cc(C)c(=O)[nH]c1=O)[O-])n1cc(C)c(=O)[nH]c1=O)[O-] CPD-11643 cpd23038 MNXM64066 4-Acetyl-1-(beta-D-ribofuranosyl)cytosine 4-Acetyl-1-(beta-D-ribofuranosyl)cytosine C11H15N3O6 285 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)NC(=O)C NIDVTARKFBZMOT-PEBGCTIMSA-N HMDB05923 70989 InChI=1S/C11H15N3O6/c1-5(16)12-7-2-3-14(11(19)13-7)10-9(18)8(17)6(4-15)20-10/h2-3,6,8-10,15,17-18H,4H2,1H3,(H,12,13,16,19)/t6-,8-,9-,10-/m1/s1 CPD-11648 cpd23039 MNXM32873 1-N-acetylaminoglycoside 1-N-acetylaminoglycoside null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-11649 cpd23040 MNXM31550 (R)-2-hydroxyisocaproyl-CoA (R)-2-hydroxyisocaproyl-CoA C27H42N7O18P3S 881 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CC(C[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O)C CFNPCSNXESBNGR-LYALRYAQSA-J 87119;87433 InChI=1S/C27H46N7O18P3S/c1-14(2)9-15(35)26(40)56-8-7-29-17(36)5-6-30-24(39)21(38)27(3,4)11-49-55(46,47)52-54(44,45)48-10-16-20(51-53(41,42)43)19(37)25(50-16)34-13-33-18-22(28)31-12-32-23(18)34/h12-16,19-21,25,35,37-38H,5-11H2,1-4H3,(H,29,36)(H,30,39)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t15-,16-,19-,20-,21+,25-/m1/s1 C21089 CPD-11652 cpd23041 MNXM13585 (5R)-5,6-dihydro-5-(thymidin-7-yl)thymidine (in DNA) (5R)-5,6-dihydro-5-(thymidin-7-yl)thymidine (in DNA) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(OC[C@H]1O[C@@H]2C[C@@H]1OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1OP(=O)(O*)[O-])n1cc(C[C@@]3(CN2C(=O)NC3=O)C)c(=O)[nH]c1=O)[O-] CPD-11654 cpd23042 MNXM9431 (6-4) photoproduct (in DNA) (6-4) photoproduct (in DNA) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(OC[C@H]1O[C@@H]2C[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n3c(=O)nc([C@@H]4N2C(=O)NC(=O)[C@]4(*)O)c(*)c3)C[C@@H]1OP(=O)(O*)[O-])[O-] CPD-11657 cpd23043 MNXM9805 2-decaprenyl-6-methoxy-1,4-benzoquinone 2-decaprenyl-6-methoxy-1,4-benzoquinone C57H86O3 818 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC1=CC(=O)C=C(C1=O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C POYJNCVGTDCCPK-RDSVHMIISA-N HMDB60248 50773 InChI=1S/C57H86O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+ CPD-11659 cpd23044 MNXM479108 2-decaprenyl-3-methyl-6-methoxy-1,4-benzoquinone 2-decaprenyl-3-methyl-6-methoxy-1,4-benzoquinone C58H88O3 832 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC1=CC(=O)[CH](/C(=C\C=C(\CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)/C)/C1=O)C DLBRMPAESNEOJM-RGIWONJESA-N HMDB60251 50772 InChI=1S/C58H88O3/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-55-54(12)56(59)43-57(61-13)58(55)60/h23,25,27,29,31,33,35,37,39,41,43H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+,53-41+ CPD-11660 cpd23045 MNXM468462 1H-indol-5-ol, 3-(2-aminoethyl)-, hydrogen sulfate (ester) 1H-indol-5-ol, 3-(2-aminoethyl)-, hydrogen sulfate (ester) C10H12N2O4S 256 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]CCc1c[nH]c2c1cc(cc2)OS(=O)(=O)[O-] InChI=1S/C10H12N2O4S/c11-4-3-7-6-12-10-2-1-8(5-9(7)10)16-17(13,14)15/h1-2,5-6,12H,3-4,11H2,(H,13,14,15)/CRV:17.6 cpd23046 MNXM54814 GDP-myo-inositol GDP-myo-inositol C16H23N5O16P2 605 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[CH]2[CH](O)[CH](O)[CH]([CH]([CH]2O)O)O)[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O XMRNZQBMOYUFKB-ROCLPJJNSA-L InChI=1S/C16H25N5O16P2/c17-16-19-13-4(14(29)20-16)18-2-21(13)15-11(28)5(22)3(35-15)1-34-38(30,31)37-39(32,33)36-12-9(26)7(24)6(23)8(25)10(12)27/h2-3,5-12,15,22-28H,1H2,(H,30,31)(H,32,33)(H3,17,19,20,29)/p-2/t3-,5-,6?,7?,8?,9?,10?,11-,12?,15-/m1/s1 cpd23047 MNXM93353 N',N''-bis(5-hydroxyferuloyl)-N'''-sinapoylspermidine N',N''-bis(5-hydroxyferuloyl)-N'''-sinapoylspermidine C38H45N3O12 735 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(/C=C/C(=O)N(CCCNC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)CCCCNC(=O)/C=C/c2cc(O)c(c(c2)OC)O)cc(c1O)O FDECXSCMWXHRNU-FOXWYSRTSA-N InChI=1S/C38H45N3O12/c1-50-29-20-24(18-27(42)36(29)47)8-11-33(44)39-14-5-6-16-41(35(46)13-10-25-19-28(43)37(48)30(21-25)51-2)17-7-15-40-34(45)12-9-26-22-31(52-3)38(49)32(23-26)53-4/h8-13,18-23,42-43,47-49H,5-7,14-17H2,1-4H3,(H,39,44)(H,40,45)/b11-8+,12-9+,13-10+ CPD-11668 cpd23048 MNXM14880 5-hydroxyindole thiazolidine carboxylate 5-hydroxyindole thiazolidine carboxylate C13H14N2O3S 278 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]1CS[CH]([NH2+]1)Cc1c[nH]c2c1cc(O)cc2 DFSPELNJAJEWOM-UHFFFAOYSA-N InChI=1S/C13H14N2O3S/c16-8-1-2-10-9(4-8)7(5-14-10)3-12-15-11(6-19-12)13(17)18/h1-2,4-5,11-12,14-16H,3,6H2,(H,17,18) CPD-11670 cpd23049 MNXM8173 1H-indole-3-ethanol, 5-hydroxy- 1H-indole-3-ethanol, 5-hydroxy- C10H11NO2 177 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCCc1c[nH]c2c1cc(O)cc2 KQROHCSYOGBQGJ-UHFFFAOYSA-N HMDB01855 89825 InChI=1S/C10H11NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,5-6,11-13H,3-4H2 CE1918 CPD-11671 cpd23050 MNXM38161 5-hydroxytryptophol glucuronide 5-hydroxytryptophol glucuronide C16H18NO8 353 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OCCc1c[nH]c2c1cc(cc2)O[CH]1O[CH](C(=O)[O-])[CH]([CH]([CH]1O)O)O NFLHLWRXDOXSCF-UHFFFAOYSA-M HMDB13200 InChI=1S/C16H19NO8/c18-4-3-7-6-17-10-2-1-8(5-9(7)10)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-2,5-6,11-14,16-21H,3-4H2,(H,22,23)/p-1 CPD-11673 cpd23051 MNXM14888 5-hydroxytryptophol sulfate 5-hydroxytryptophol sulfate C10H10NO5S 257 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OCCc1c[nH]c2c1cc(cc2)OS(=O)(=O)[O-] InChI=1S/C10H11NO5S/c12-4-3-7-6-11-10-2-1-8(5-9(7)10)16-17(13,14)15/h1-2,5-6,11-12H,3-4H2,(H,13,14,15)/CRV:17.6 CPD-11674 cpd23052 MNXM53300 Fe-protoporphyrin IX Fe-protoporphyrin IX C34H30FeN4O4 614.482 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=Cc1c(C)c2n3c1C=c1c(C)c(c4=CC5=[N+]6[Fe]3(n14)[N+]1=C(C(=C(C1=C2)C)CCC(=O)[O-])C=C6C(=C5C)CCC(=O)[O-])C=C GGIDWJQWCUJYRY-RGGAHWMASA-L 917795;917955 36144;55376;60515 InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+3/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; CPD-11675 cpd23053 MNXM60896 4-acetyl-3-methoxy-5-methylbenzoate 4-acetyl-3-methoxy-5-methylbenzoate C11H11O4 208 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1cc(cc(c1C(=O)C)C)C(=O)[O-] GWSISRLRTQOQNE-UHFFFAOYSA-M 38227;38228 InChI=1S/C11H12O4/c1-6-4-8(11(13)14)5-9(15-3)10(6)7(2)12/h4-5H,1-3H3,(H,13,14)/p-1 CPD-11676 cpd23054 MNXM56007 ferriheme hydroxide ferriheme hydroxide C34H31FeN4O5 631.49 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=Cc1c(C)c2=Cc3n4[Fe]56(n2c1=Cc1c(C)c(c(n51)C=c1n6c(=Cc4c(c3C=C)C)c(c1CCC(=O)[O-])C)CCC(=O)[O-])O BMUDPLZKKRQECS-HXFTUNQESA-K 36161 InChI=1S/C34H34N4O4.Fe.H2O/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);;1H2/q;+3;/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;; CPD-11677 cpd23055 MNXM18329 Hemozoin Hemozoin C272H240Fe8N32O32 4915.859 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=Cc1c(C)c2n3c1C=c1c(C)c(c4=Cc5n6[Fe]73(n14)OC(=O)CCc1c(C)c3=Cc4n8[Fe]9%10(=n%11c(=Cc8c(c4C=C)C)c(c(c%11=Cc4n%10c(C=c1n39)c(CCC(=O)[O-])c4C)C)C=C)OC(=O)CCc1c(c(=C2)n7c1=Cc6c(c5C)CCC(=O)[O-])C)C=C.C=Cc1c(C)c2n3c1C=c1c(C)c(c4=Cc5n6[Fe]73(n14)OC(=O)CCc1c(C)c3=Cc4n8[Fe]9%10(=n%11c(=Cc8c(c4C=C)C)c(c(c%11=Cc4n%10c(C=c1n39)c(CCC(=O)[O-])c4C)C)C=C)OC(=O)CCc1c(c(=C2)n7c1=Cc6c(c5C)CCC(=O)[O-])C)C=C.C=Cc1c(C)c2n3c1C=c1c(C)c(c4=Cc5n6[Fe]73(n14)OC(=O)CCc1c(C)c3=Cc4n8[Fe]9%10(=n%11c(=Cc8c(c4C=C)C)c(c(c%11=Cc4n%10c(C=c1n39)c(CCC(=O)[O-])c4C)C)C=C)OC(=O)CCc1c(c(=C2)n7c1=Cc6c(c5C)CCC(=O)[O-])C)C=C.C=Cc1c(C)c2n3c1C=c1c(C)c(c4=Cc5n6[Fe]73(n14)OC(=O)CCc1c(C)c3=Cc4n8[Fe]9%10(=n%11c(=Cc8c(c4C=C)C)c(c(c%11=Cc4n%10c(C=c1n39)c(CCC(=O)[O-])c4C)C)C=C)OC(=O)CCc1c(c(=C2)n7c1=Cc6c(c5C)CCC(=O)[O-])C)C=C CPD-11679 cpd23056 MNXM44113 beta-hematin beta-hematin C68H60Fe2N8O8 1228.965 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC1=C(C)C2=Cc3n4[Fe]567[N+]2=C1C=c1c(C)c(c(=CC2=[N+]7C(=Cc4c(c3C=C)C)C(=C2CCC(=O)O[Fe]234[N+]7=C8C(=C(CCC(=O)O6)C7=CC6=[N+]2C(=Cc2n3c(C=c3n4c(=C8)c(C=C)c3C)c(c2C)C=C)C(=C6CCC(=O)[O-])C)C)C)n51)CCC(=O)[O-] XSEXPKUJZXXYGD-AWOXZACZSA-F 55377 InChI=1S/2C34H34N4O4.2Fe/c2*1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h2*7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);;/q;;2*+5/p-8/b2*25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;; CPD-11680 cpd23057 MNXM12838 quercetin 4'-O-glucoside quercetin 4'-O-glucoside C21H19O12 464 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2ccc(cc2O)c2oc3cc([O-])cc(c3c(=O)c2O)O)[C@@H]([C@H]([C@@H]1O)O)O OIUBYZLTFSLSBY-HMGRVEAOSA-M HMDB37932 75839 InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/p-1/t13-,15-,17+,19-,21-/m1/s1 CPD-11685 cpd23058 MNXM145658 -1,3-dioleate -1,3-dioleate C39H72O5 620 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)OC[CH](OC(=O)CCCCCCC/C=C/CCCCCCCC)CO 75945 cpd23059 MNXM62354 1-Oleylglycerol 1-Oleylglycerol C21H40O4 356 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)O RZRNAYUHWVFMIP-QJRAZLAKSA-N HMDB11567 75757 InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-/t20-/m0/s1 CPD-11690 cpd23060 MNXM13162 Glycerol trioleate Glycerol trioleate C57H104O6 884 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)O[CH](COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC PHYFQTYBJUILEZ-IUPFWZBJSA-N HMDB05453 53753 InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27- CPD-11691 cpd23061 MNXM484827 4,5-bisdiphosphoinositol-1D-myo-inositol (1,2,3,6)tetrakisphosphate 4,5-bisdiphosphoinositol-1D-myo-inositol (1,2,3,6)tetrakisphosphate C6H7O30P8 820 ModelSEED -13 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(O[C@@H]1[C@@H](OP(=O)(OP(=O)([O-])[O-])[O-])[C@H](OP(=O)(=[O-])OP(=O)([O-])[O-])[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])[O-] GXPFHIDIIMSLOF-UZAAGFTCSA-A 53066 InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(34-44(27,28)36-42(22,23)24)5(3(1)31-39(13,14)15)33-43(25,26)35-41(19,20)21/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2+,3-,4-,5+,6+/m0/s1 CPD-11696 cpd23062 MNXM37435 4-diphospho-1D-myo-inositol (1,2,3,5,6)pentakisphosphate 4-diphospho-1D-myo-inositol (1,2,3,5,6)pentakisphosphate C6H7O27P7 740 ModelSEED -12 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(O[C@@H]1[C@@H](OP(=O)(OP(=O)(O)O)O)[C@H](OP(=O)([O-])[O-])[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])OP(=O)(O)O)OP(=O)([O-])[O-])[O-] UPHPWXPNZIOZJL-CNWJWELYSA-A 53064 InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3-,4+,5-,6-/m0/s1 CPD-11701 cpd23063 MNXM38670 6-diphospho-1D-myo-inositol (1,2,3,4,5)pentakisphosphate 6-diphospho-1D-myo-inositol (1,2,3,4,5)pentakisphosphate C6H7O27P7 740 ModelSEED -12 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(O[C@@H]1[C@@H](OP(=O)(OP(=O)(O)O)O)[C@H](OP(=O)([O-])[O-])[C@@H]([C@@H]([C@H]1OP(=O)([O-])[O-])OP(=O)(O)O)OP(=O)([O-])[O-])[O-] UPHPWXPNZIOZJL-XCMZKKERSA-A 53065 InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3-,4+,5-,6-/m1/s1 CPD-11702 cpd23064 MNXM61071 man-alpha-(1,2)-man-alpha-(1,2)-man-alpha-(1,6)-man-alpha(1,4)-GlcNH2-inositol-PO4-lipid man-alpha-(1,2)-man-alpha-(1,2)-man-alpha-(1,6)-man-alpha(1,4)-GlcNH2-inositol-PO4-lipid null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-11703 cpd23065 MNXM61072 man-alpha-(1,2)-man-alpha-6-P-EtN-(1,2)-man-alpha-1,6-man-alpha(1,4)-GlcNH2-inositol-PO4-lipid man-alpha-(1,2)-man-alpha-6-P-EtN-(1,2)-man-alpha-1,6-man-alpha(1,4)-GlcNH2-inositol-PO4-lipid null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-11704 cpd23066 MNXM35860 2-oxo-2H-pyran 2-oxo-2H-pyran C5H4O2 96 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1cccco1 ZPSJGADGUYYRKE-UHFFFAOYSA-N 37965;26450;37964 InChI=1S/C5H4O2/c6-5-3-1-2-4-7-5/h1-4H CPD-11706 cpd23067 MNXM63576 N-acetylneuraminyl-alpha-2,3-galactosyl-beta-oligosaccharide N-acetylneuraminyl-alpha-2,3-galactosyl-beta-oligosaccharide null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-11707 cpd23068 MNXM63552 N-acetylgalactosaminyl-N-acetylneuraminyl-alpha-2,3-galactosyl-beta-oligosaccharide N-acetylgalactosaminyl-N-acetylneuraminyl-alpha-2,3-galactosyl-beta-oligosaccharide null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-11708 cpd23069 MNXM35262 2-methyl-6-geranylgeranyl-1,4-benzoquinol 2-methyl-6-geranylgeranyl-1,4-benzoquinol C27H40O2 396 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/Cc1cc(O)cc(c1O)C)/C)/CC/C=C(/CCC=C(C)C)\C DOWCCBNJUZOLRJ-MLAGYPMBSA-N 75411 InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h10,12,14,16,18-19,28-29H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16+ C20737 CPD-11712 cpd23070 MNXM35261 2-methyl-6-farnesyl-1,4-benzoquinol 2-methyl-6-farnesyl-1,4-benzoquinol C22H32O2 328 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/Cc1cc(O)cc(c1O)C)/C)/CCC=C(C)C CMIAQOJJEOLRAQ-VZRGJMDUSA-N InChI=1S/C22H32O2/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-15-21(23)14-19(5)22(20)24/h8,10,12,14-15,23-24H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+ CPD-11714 cpd23071 MNXM484562 3-sulfopropaldehyde 3-sulfopropaldehyde C3H5O4S 138 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=CCCS(=O)(=O)[O-] InChI=1S/C3H6O4S/c4-2-1-3-8(5,6)7/h2H,1,3H2,(H,5,6,7)/CRV:8.6 cpd23072 MNXM14640 3-sulfopropanoate 3-sulfopropanoate C3H4O5S 154 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCS(=O)(=O)[O-] OURSFPZPOXNNKX-UHFFFAOYSA-L 74031 InChI=1S/C3H6O5S/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H,6,7,8)/p-2 CPD-11727 cpd23073 MNXM9889 2-phosphono-formylglycerate 2-phosphono-formylglycerate C4H4O8P 214 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC[CH](C(=O)[O-])OP(=O)(C(=O)[O-])[O-] PZKDRLLCIDQYJT-UHFFFAOYSA-K InChI=1S/C4H7O8P/c5-1-2(3(6)7)12-13(10,11)4(8)9/h2,5H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-3 CPD-11738 cpd23074 MNXM12659 phosphinomethylisomalate phosphinomethylisomalate C5H6O7P 212 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-][PH](=O)C[CH]([CH](C(=O)[O-])O)C(=O)[O-] RZQCPFXISXNJHP-UHFFFAOYSA-K 131650;131959 InChI=1S/C5H9O7P/c6-3(5(9)10)2(4(7)8)1-13(11)12/h2-3,6,13H,1H2,(H,7,8)(H,9,10)(H,11,12)/p-3 C21372 CPD-11744 cpd23075 MNXM587392 N-acetyl-demethyl-PTT N-acetyl-demethyl-PTT C12H20N3O7P 351 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])C)C)CC[PH](=O)[O-] InChI=1S/C12H22N3O7P/c1-6(10(17)14-7(2)12(19)20)13-11(18)9(15-8(3)16)4-5-23(21)22/h6-7,9,23H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,15,16)(H,19,20)(H,21,22)/t6-,7-,9-/m0/s1/CRV:23.5 cpd23076 MNXM5233 N-acetyl-PTT N-acetyl-PTT C13H22N3O7P 365 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])C)C)CCP(=O)(C)[O-] KDOSWTYNZQCOFJ-NRPADANISA-L 81407 InChI=1S/C13H24N3O7P/c1-7(11(18)15-8(2)13(20)21)14-12(19)10(16-9(3)17)5-6-24(4,22)23/h7-8,10H,5-6H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)(H,20,21)(H,22,23)/p-2/t7-,8-,10-/m0/s1 C17951 CPD-11748 cpd23077 MNXM485433 4-(hydroxymethylphosphinyl)-L-2-aminobutanoyl-L-alanyl-L-leucine 4-(hydroxymethylphosphinyl)-L-2-aminobutanoyl-L-alanyl-L-leucine C13H25N3O6P 351 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(C[C@@H](C(=O)[O-])NC(=O)[C@@H](NC(=O)[C@H](CCP(=O)(C)[O-])[NH3+])C)C InChI=1S/C13H26N3O6P/c1-7(2)6-10(13(19)20)16-11(17)8(3)15-12(18)9(14)4-5-23(21)22/h7-10,23H,4-6,14H2,1-3H3,(H,15,18)(H,16,17)(H,19,20)(H,21,22)/t8?,9-,10?/m0/s1/CRV:23.5 cpd23078 MNXM587393 N-acetyl-demethylphophinothricin N-acetyl-demethylphophinothricin C6H12N2O4P 208 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-][PH](=O)CC[C@@H](C(=O)N)NC(=O)C InChI=1S/C6H13N2O4P/c1-4(9)8-5(6(7)10)2-3-13(11)12/h5,13H,2-3H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t5-/m0/s1/CRV:13.5 cpd23079 MNXM65210 2-hydroxyphenylalanine 2-hydroxyphenylalanine C9H11NO3 181 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](Cc1ccccc1O)[NH3+] WRFPVMFCRNYQNR-UHFFFAOYSA-N HMDB06050 89461;91038 InChI=1S/C9H11NO3/c10-7(9(12)13)5-6-3-1-2-4-8(6)11/h1-4,7,11H,5,10H2,(H,12,13) CPD-11757 cpd23080 MNXM65209 2-(2-aminoethyl)phenol 2-(2-aminoethyl)phenol C8H12NO 137 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]CCc1ccccc1O FMEVAQARAVDUNY-UHFFFAOYSA-O 125487 InChI=1S/C8H11NO/c9-6-5-7-3-1-2-4-8(7)10/h1-4,10H,5-6,9H2/p+1 CPD-11758 cpd23081 MNXM17450 4',4-dihydroxy-2-methoxychalcone 4',4-dihydroxy-2-methoxychalcone C16H14O4 270 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(O)ccc1/C=C/C(=O)c1ccc(cc1)O QJKMIJNRNRLQSS-WEVVVXLNSA-N InChI=1S/C16H14O4/c1-20-16-10-14(18)8-4-12(16)5-9-15(19)11-2-6-13(17)7-3-11/h2-10,17-18H,1H3/b9-5+ CPD-11760 cpd23082 MNXM16369 GS3G GS3G C20H33N6O12S3 646 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CN[CH]([CH](NC(=O)CC[CH](C(=O)[O-])[NH3+])CSSSC[CH](C(=O)NCC(=O)[O-])NC(=O)CC[CH](C(=O)[O-])[NH3+])O IMZRQZICOZIGNP-UHFFFAOYSA-M InChI=1S/C20H34N6O12S3/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-41-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12,17,23,33H,1-8,21-22H2,(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-1 CPD-11763 cpd23083 MNXM993 7,8-dihydromonapterin 7,8-dihydromonapterin C9H13N5O4 255 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1nc2NC[CH](Nc2c(=O)[nH]1)[C@@H](C(=O)CO)O YQIFAMYNGGOTFB-NJGYIYPDSA-N 71175 InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6-/m0/s1 C21008 CPD-11770 cpd23084 MNXM36162 3-(2,4-dihydroxyphenyl)-4,7-dihydroxycoumarin 3-(2,4-dihydroxyphenyl)-4,7-dihydroxycoumarin C15H9O6 286 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Oc1ccc(c(c1)O)c1c(=O)oc2c(c1[O-])ccc(c2)O OZOZCKVLUMXFGS-UHFFFAOYSA-M 65453 InChI=1S/C15H10O6/c16-7-1-3-9(11(18)5-7)13-14(19)10-4-2-8(17)6-12(10)21-15(13)20/h1-6,16-19H/p-1 CPD-11783 cpd23085 MNXM10963 chromopyrrolate chromopyrrolate C22H13N3O4 385 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1[nH]c(c(c1c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2)C(=O)[O-] FZDVNXHYGMEEDT-UHFFFAOYSA-L 133898;41625 InChI=1S/C22H15N3O4/c26-21(27)19-17(13-9-23-15-7-3-1-5-11(13)15)18(20(25-19)22(28)29)14-10-24-16-8-4-2-6-12(14)16/h1-10,23-25H,(H,26,27)(H,28,29)/p-2 C21125 CPD-11786 cpd23086 MNXM42534 arcyriaflavin A arcyriaflavin A C20H11N3O2 325 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1[nH]c(=O)c2c1c1c3ccccc3[nH]c1c1c2c2ccccc2[nH]1 KAJXOWFGKYKMMZ-UHFFFAOYSA-N 93276 InChI=1S/C20H11N3O2/c24-19-15-13-9-5-1-3-7-11(9)21-17(13)18-14(16(15)20(25)23-19)10-6-2-4-8-12(10)22-18/h1-8,21-22H,(H,23,24,25) CPD-11787 cpd23087 MNXM39113 7-hydroxy-K252c 7-hydroxy-K252c C20H13N3O2 327 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1NC(=O)c2c1c1c([nH]c3c1cccc3)c1c2c2ccccc2[nH]1 PLHXPQPLYRWYLK-UHFFFAOYSA-O InChI=1S/C20H13N3O2/c24-19-15-13-9-5-1-3-7-11(9)21-17(13)18-14(16(15)20(25)23-19)10-6-2-4-8-12(10)22-18/h1-8,19,21-22,24H,(H,23,25)/p+1 CPD-11788 cpd23088 MNXM7457 K-252c K-252c C20H13N3O 311 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1NCc2c1c1c([nH]c3c1cccc3)c1c2c2ccccc2[nH]1 MEXUTNIFSHFQRG-UHFFFAOYSA-O InChI=1S/C20H13N3O/c24-20-17-12(9-21-20)15-10-5-1-3-7-13(10)22-18(15)19-16(17)11-6-2-4-8-14(11)23-19/h1-8,22-23H,9H2,(H,21,24)/p+1 C21126 CPD-11789 cpd23089 MNXM39082 7-carboxy-K252c 7-carboxy-K252c C21H12N3O3 355 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2ccccc2[nH]1 LYSTWLDKIFYXOG-UHFFFAOYSA-N InChI=1S/C21H13N3O3/c25-20-16-14-10-6-2-4-8-12(10)23-18(14)17-13(15(16)19(24-20)21(26)27)9-5-1-3-7-11(9)22-17/h1-8,19,22-23H,(H,24,25)(H,26,27) CPD-11790 cpd23090 MNXM18781 BE 13793C BE 13793C C20H10N3O4 356 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1CCc2c(C1)[nH]c1c2c2C(=O)N=Cc2c2c1N=C1C2=CC(=CC1=O)O JTEXRJMHQADCOM-UHFFFAOYSA-N InChI=1S/C20H10N3O4/c24-7-1-2-9-12(4-7)22-19-15(9)16-11(6-21-20(16)27)14-10-3-8(25)5-13(26)17(10)23-18(14)19/h3-6,22,24H,1-2H2/q-1 CPD-11791 cpd23091 MNXM18782 ED 110 ED 110 C26H20N3O9 518 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)[CH]1Cc2c(CC1=O)[nH]c1c2c2C(=O)N=Cc2c2c1N=C1C2=CC(=CC1=O)O MKYVNBAPNYXFRZ-FKKAOLSPSA-N InChI=1S/C26H20N3O9/c30-6-15-22(34)23(35)24(36)25(38-15)9-3-8-12(4-13(9)32)28-21-17(8)18-11(5-27-26(18)37)16-10-1-7(31)2-14(33)19(10)29-20(16)21/h1-2,4-5,9,15,22-25,28,30,32,34-36H,3,6H2/q-1/t9?,15-,22-,23+,24-,25+/m1/s1 CPD-11792 cpd23092 MNXM42535 arcyriaflavin C arcyriaflavin C C20H11N3O3 341 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc2c(c1)[nH]c1c2c2c(=O)[nH]c(=O)c2c2c1[nH]c1c2cccc1 GNCMMKJNEMBGHM-UHFFFAOYSA-M InChI=1S/C20H11N3O3/c24-8-5-6-10-12(7-8)22-18-14(10)16-15(19(25)23-20(16)26)13-9-3-1-2-4-11(9)21-17(13)18/h1-7,21-22,24H,(H,23,25,26)/p-1 CPD-11793 cpd23093 MNXM38889 6-N-methyl-arcyriaflavin C 6-N-methyl-arcyriaflavin C C21H13N3O3 355 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc2c(c1)[nH]c1c2c2c(=O)n(c(=O)c2c2c1[nH]c1c2cccc1)C WFTOTSXOKZMMDY-UHFFFAOYSA-N InChI=1S/C21H13N3O3/c1-24-20(26)16-14-10-4-2-3-5-12(10)22-18(14)19-15(17(16)21(24)27)11-7-6-9(25)8-13(11)23-19/h2-8,22-23,25H,1H3 CPD-11794 cpd23094 MNXM171194 (2S)-2-O-phosphonato-3-sulfonatolactate (2S)-2-O-phosphonato-3-sulfonatolactate C3H3O9PS 250 ModelSEED -4 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](OP(=O)([O-])[O-])CS(=O)(=O)[O-] InChI=1S/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/t2-/m1/s1/CRV:14.6 cpd23095 MNXM13508 (22R,23R)-28-homobrassinolide-22-sulfate (22R,23R)-28-homobrassinolide-22-sulfate C29H49O9S 574 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC[C@H]([C@H]([C@@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2COC(=O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)OS(=O)(=O)[O-])O)C(C)C InChI=1S/C29H50O9S/c1-7-17(15(2)3)25(32)26(38-39(34,35)36)16(4)19-8-9-20-18-14-37-27(33)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-32H,7-14H2,1-6H3,(H,34,35,36)/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25+,26+,28+,29+/m0/s1/CRV:39.6 CPD-11826 cpd23096 MNXM9401 (22R,23R)-28-homocastasterone (22R,23R)-28-homocastasterone C29H50O5 478 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@H]([C@H]([C@@H]([C@H]([CH]1CC[CH]2[C@]1(C)CC[CH]1[CH]2CC(=O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)O)O)C(C)C WADMTJKRYLAHQV-BSBOPDPFSA-N InChI=1S/C29H50O5/c1-7-17(15(2)3)27(34)26(33)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h15-22,24-27,31-34H,7-14H2,1-6H3/t16-,17-,18?,19?,20?,21?,22+,24-,25+,26+,27+,28+,29+/m0/s1 CPD-11827 cpd23097 MNXM13509 (22R,23R)-28-homocastasterone-22-O-sulfate (22R,23R)-28-homocastasterone-22-O-sulfate C29H49O8S 558 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC[C@H]([C@H]([C@@H]([C@H]([CH]1CC[CH]2[C@]1(C)CC[CH]1[CH]2CC(=O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)OS(=O)(=O)[O-])O)C(C)C InChI=1S/C29H50O8S/c1-7-17(15(2)3)26(33)27(37-38(34,35)36)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h15-22,24-27,31-33H,7-14H2,1-6H3,(H,34,35,36)/t16-,17-,18?,19?,20?,21?,22+,24-,25+,26+,27+,28+,29+/m0/s1/CRV:38.6 CPD-11828 cpd23098 MNXM8118 3-methoxy-4-hydroxyphenylpyruvate 3-methoxy-4-hydroxyphenylpyruvate C10H9O5 210 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1cc(ccc1O)CC(=O)C(=O)[O-] YGQHQTMRZPHIBB-UHFFFAOYSA-M HMDB11714 88402 InChI=1S/C10H10O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,11H,4H2,1H3,(H,13,14)/p-1 CPD-11830 cpd23099 MNXM14582 3-methoxy-4-hydroxyphenyllactate 3-methoxy-4-hydroxyphenyllactate C10H11O5 212 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1cc(ccc1O)C[CH](C(=O)[O-])O SVYIZYRTOYHQRE-UHFFFAOYSA-M HMDB00913 88526 InChI=1S/C10H12O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,8,11-12H,4H2,1H3,(H,13,14)/p-1 CPD-11831 cpd23100 MNXM9918 24-epicathasterone 24-epicathasterone C28H48O3 432 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H](C[C@@H](C(C)C)C)O)C)C)C JSVPGVHCEQDJCZ-ZMAPEROMSA-N InChI=1S/C28H48O3/c1-16(2)17(3)13-25(30)18(4)21-7-8-22-20-15-26(31)24-14-19(29)9-11-28(24,6)23(20)10-12-27(21,22)5/h16-25,29-30H,7-15H2,1-6H3/t17-,18-,19-,20?,21?,22?,23?,24+,25-,27+,28+/m0/s1 CPD-11837 cpd23101 MNXM14426 24-epicathasterone-22-O-sulfate 24-epicathasterone-22-O-sulfate C28H47O6S 512 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@]2([C@H](C1)C(=O)C[CH]1[CH]2CC[C@]2([CH]1CC[CH]2[C@@H]([C@@H](OS(=O)(=O)[O-])C[C@@H](C(C)C)C)C)C)C InChI=1S/C28H48O6S/c1-16(2)17(3)13-26(34-35(31,32)33)18(4)21-7-8-22-20-15-25(30)24-14-19(29)9-11-28(24,6)23(20)10-12-27(21,22)5/h16-24,26,29H,7-15H2,1-6H3,(H,31,32,33)/t17-,18-,19-,20?,21?,22?,23?,24+,26-,27+,28+/m0/s1/CRV:35.6 CPD-11839 cpd23102 MNXM38650 6-deoxo-24-epicathasterone 6-deoxo-24-epicathasterone C28H50O2 418 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H](C[C@@H](C(C)C)C)O)C)C)C ZHZKWZJLUNXOSN-TXWKJKGMSA-N InChI=1S/C28H50O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-26,29-30H,7-16H2,1-6H3/t18-,19-,20-,21-,22?,23?,24?,25?,26-,27-,28+/m0/s1 CPD-11840 cpd23103 MNXM480278 2-hydroxy-5-carboxymuconate-6-semialdehyde 2-hydroxy-5-carboxymuconate-6-semialdehyde C7H4O6 186 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C/C(=C/CC(=O)C(=O)[O-])/C(=O)[O-] DVJHQNQHIBZHEF-AGRHYVPTSA-L InChI=1S/C7H6O6/c8-3-4(6(10)11)1-2-5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2/b4-1-,5-2+ CPD-11842 cpd23104 MNXM574462 N-(4-hydroxy-3-methoxybenzoyl)-L-glutamate N-(4-hydroxy-3-methoxybenzoyl)-L-glutamate C13H13NO7 297 ModelSEED -2 1 0 null 0 10000000 10000000 null null null COc1cc(ccc1O)C(=O)N[C@H](C(=O)[O-])CCC(=O)[O-] NAZILJHSHDTNTQ-UHFFFAOYSA-M InChI=1S/C13H15NO7/c1-21-10-6-7(2-4-9(10)15)12(18)14-8(13(19)20)3-5-11(16)17/h2,4,6,8,15H,3,5H2,1H3,(H,14,18)(H,16,17)(H,19,20)/p-1 cpd23105 MNXM491707 BA-Glu BA-Glu C12H11NO5 251 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(c1ccccc1)N[C@H](C(=O)[O-])CCC(=O)[O-] LPJXPACOXRZCCP-UHFFFAOYSA-M InChI=1S/C12H13NO5/c14-10(15)7-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18)/p-1 cpd23106 MNXM487430 4HBA-Glu 4HBA-Glu C12H11NO6 267 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(c1ccc(cc1)O)N[C@H](C(=O)[O-])CCC(=O)[O-] BCQYMCKNCJYKFA-UHFFFAOYSA-L InChI=1S/C12H13NO6/c14-8-3-1-7(2-4-8)11(17)13-9(12(18)19)5-6-10(15)16/h1-4,9,14H,5-6H2,(H,13,17)(H,15,16)(H,18,19)/p-2 cpd23107 MNXM81656 scoulerine intermediate I scoulerine intermediate I C19H19NO4 325 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC1=CC=C2C(=CN3[CH](C2)c2cc(O)c(cc2CC3)OC)C1=O GPWBIAYJTQQLOL-UHFFFAOYSA-N InChI=1S/C19H19NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-10,15,21H,5-7H2,1-2H3 CPD-11849 cpd23108 MNXM81657 scoulerine intermediate II scoulerine intermediate II C19H20NO4 325 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COc1cc2C[N+]3=C(Cc2cc1O)Cc1c(C3)c(OC)c(cc1)O InChI=1S/C19H19NO4/c1-23-18-8-13-9-20-10-15-11(3-4-16(21)19(15)24-2)5-14(20)6-12(13)7-17(18)22/h3-4,7-8H,5-6,9-10H2,1-2H3,(H-,21,22)/CRV:20+1,21-1 CPD-11850 cpd23109 MNXM17177 dehydroscoulerine dehydroscoulerine C19H17NO4 323 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc2CCn3c(c2cc1O)cc1c(c3)c(=O)c(cc1)OC DRAPVRZDBZHUPL-UHFFFAOYSA-N InChI=1S/C19H17NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,7-10,21H,5-6H2,1-2H3 CPD-11852 cpd23110 MNXM31763 (L)-4-hydroxy-4-methyl-2-oxoglutarate (L)-4-hydroxy-4-methyl-2-oxoglutarate C6H6O6 176 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(C(=O)[O-])C[C@](C(=O)[O-])(O)C YRWAMSXHYBBHFL-ZCFIWIBFSA-L InChI=1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)/p-2/t6-/m1/s1 CPD-11855 cpd23111 MNXM114576 (D)-4-hydroxy-4-methyl-2-oxoglutarate (D)-4-hydroxy-4-methyl-2-oxoglutarate C6H6O6 176 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(C(=O)[O-])C[C@](C(=O)[O-])(O)C YRWAMSXHYBBHFL-LURJTMIESA-L InChI=1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)/p-2/t6-/m0/s1 cpd23112 MNXM723030 4-carboxy-2-hydroxypenta-2,4-dienoate 4-carboxy-2-hydroxypenta-2,4-dienoate C6H4O5 158 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C(=C/C(=O)C(=O)[O-])/C IPWNMCXZUUQQTP-DUXPYHPUSA-L InChI=1S/C6H6O5/c1-3(5(8)9)2-4(7)6(10)11/h2,7H,1H2,(H,8,9)(H,10,11)/p-2/b4-2+ CPD-11863 cpd23113 MNXM34281 2,2',3,3'-tetrahydroxy-5,5'-dicarboxybiphenyl 2,2',3,3'-tetrahydroxy-5,5'-dicarboxybiphenyl C14H8O8 306 ModelSEED -2 1 0 null 0 10000000 10000000 null null null Oc1cc(cc(c1O)c1cc(cc(c1O)O)C(=O)[O-])C(=O)[O-] AAZQLEYYOHJSIJ-UHFFFAOYSA-L InChI=1S/C14H10O8/c15-9-3-5(13(19)20)1-7(11(9)17)8-2-6(14(21)22)4-10(16)12(8)18/h1-4,15-18H,(H,19,20)(H,21,22)/p-2 CPD-11864 cpd23114 MNXM37537 4-hydroxyisophthalate 4-hydroxyisophthalate C8H4O5 182 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1ccc(c(c1)C(=O)[O-])O BCEQKAQCUWUNML-UHFFFAOYSA-L InChI=1S/C8H6O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2 C21168 CPD-18294 cpd23115 MNXM7890 GS-HPV I GS-HPV I C20H26N3O10S 501 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@@H](C(=O)c1ccc(c(c1)OC)O)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@H](C(=O)[O-])[NH3+] JVCNUEGHNWPYGP-XUJVJEKNSA-M InChI=1S/C20H27N3O10S/c1-33-14-6-10(2-4-13(14)25)18(29)15(8-24)34-9-12(19(30)22-7-17(27)28)23-16(26)5-3-11(21)20(31)32/h2,4,6,11-12,15,24-25H,3,5,7-9,21H2,1H3,(H,22,30)(H,23,26)(H,27,28)(H,31,32)/p-1/t11-,12+,15+/m1/s1 CPD-11866 cpd23116 MNXM13439 (-)-(alphaS,betaR)-GGE (-)-(alphaS,betaR)-GGE C17H20O6 320 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H](c1ccc(c(c1)OC)O)O)Oc1ccccc1OC PPZSOILKWHVNNS-SJORKVTESA-N InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3/t16-,17+/m1/s1 CPD-11867 cpd23117 MNXM13410 (+)-(alphaR,betaS)-GGE (+)-(alphaR,betaS)-GGE C17H20O6 320 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)Oc1ccccc1OC PPZSOILKWHVNNS-DLBZAZTESA-N InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3/t16-,17+/m0/s1 CPD-11868 cpd23118 MNXM13438 (-)-(alphaR,betaR)-GGE (-)-(alphaR,betaR)-GGE C17H20O6 320 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@@H](c1ccc(c(c1)OC)O)O)Oc1ccccc1OC PPZSOILKWHVNNS-IAGOWNOFSA-N InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3/t16-,17-/m1/s1 CPD-11869 cpd23119 MNXM13411 (+)-(alphaS,betaS)-GGE (+)-(alphaS,betaS)-GGE C17H20O6 320 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]([C@H](c1ccc(c(c1)OC)O)O)Oc1ccccc1OC PPZSOILKWHVNNS-IRXDYDNUSA-N InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3/t16-,17-/m0/s1 CPD-11870 cpd23120 MNXM7906 (+)-(betaS)-MPHPV (+)-(betaS)-MPHPV C17H18O6 318 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](C(=O)c1ccc(c(c1)OC)O)Oc1ccccc1OC BUJCVBRLTBAYCW-INIZCTEOSA-N InChI=1S/C17H18O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16,18-19H,10H2,1-2H3/t16-/m0/s1 CPD-11871 cpd23121 MNXM7910 (-)-(betaR)-MPHPV (-)-(betaR)-MPHPV C17H18O6 318 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H](C(=O)c1ccc(c(c1)OC)O)Oc1ccccc1OC BUJCVBRLTBAYCW-MRXNPFEDSA-N InChI=1S/C17H18O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16,18-19H,10H2,1-2H3/t16-/m1/s1 CPD-11872 cpd23122 MNXM13295 HPV HPV C10H12O4 196 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCCC(=O)c1ccc(c(c1)OC)O NXCPMSUBVRGTSE-UHFFFAOYSA-N InChI=1S/C10H12O4/c1-14-10-6-7(2-3-9(10)13)8(12)4-5-11/h2-3,6,11,13H,4-5H2,1H3 CPD-11873 cpd23123 MNXM35863 2R-4R-2,4-diaminopentanoate 2R-4R-2,4-diaminopentanoate C5H13N2O2 132 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([NH3+])C[C@@H]([NH3+])C PCEJMSIIDXUDSN-IMJSIDKUSA-O InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p+1/t3-,4-/m0/s1 CPD-11882 cpd23124 MNXM37601 4-methoxycinnamate 4-methoxycinnamate C10H9O3 178 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1ccc(cc1)/C=C/C(=O)[O-] AFDXODALSZRGIH-QPJJXVBHSA-M HMDB02040 48541 InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/p-1/b7-4+ CPD-11884 cpd23125 MNXM18796 K-252a K-252a C27H21N3O5 467 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[C@]1(O)C[CH]2O[C@]1(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O KOZFSFOOLUUIGY-SOLYNIJKSA-N 43616 InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27+/m1/s1 CPD-11887 cpd23126 MNXM18797 K-252d K-252d C26H23N3O5 457 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1[C@H](C)O[CH]([C@@H]([C@@H]1O)O)n1c2c(c3c1cccc3)c1C(=O)NCc1c1c2[nH]c2c1cccc2 FYQXRIMLEOPQQP-KBUURLSPSA-O InChI=1S/C26H23N3O5/c1-11-22(30)23(31)24(32)26(34-11)29-16-9-5-3-7-13(16)18-19-14(10-27-25(19)33)17-12-6-2-4-8-15(12)28-20(17)21(18)29/h2-9,11,22-24,26,28,30-32H,10H2,1H3,(H,27,33)/p+1/t11-,22-,23+,24+,26?/m0/s1 CPD-11888 cpd23127 MNXM11931 K-252b K-252b C26H18N3O5 453 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@]1(O[CH]3C[C@@]1(O)C(=O)[O-])C AMSOPBXQXSAAAC-WOPPVIIVSA-N InChI=1S/C26H19N3O5/c1-25-26(33,24(31)32)10-17(34-25)28-15-8-4-2-6-12(15)19-20-14(11-27-23(20)30)18-13-7-3-5-9-16(13)29(25)22(18)21(19)28/h2-9,17,33H,10-11H2,1H3,(H,27,30)(H,31,32)/t17?,25-,26+/m0/s1 CPD-11889 cpd23128 MNXM10640 2-imino-3-(indol-3-yl)propanoate 2-imino-3-(indol-3-yl)propanoate C11H9N2O2 202 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(=N)Cc1c[nH]c2c1cccc2 LKYWXXAVLLVJAS-UHFFFAOYSA-N 15802;10203;12286;22366;59192;57519;59193;78216;90891;90892 InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15) C06732;C21124 ALPHABETA-DIDEHYDROTRYPTOPHAN;CPD-11890 cpd23129 MNXM683433 TDP-2-deoxy-5-keto-dihydrostreptose TDP-2-deoxy-5-keto-dihydrostreptose C16H21N2O15P2 546 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@H]([C@@](C1)(O)C(=O)[O-])C)[O-])[O-])n1cc(C)c(=O)[nH]c1=O PCPWBAPCDVKUNQ-DUXQGTTMSA-K InChI=1S/C16H24N2O15P2/c1-7-5-18(15(23)17-13(7)20)11-3-9(19)10(31-11)6-29-34(25,26)33-35(27,28)32-12-4-16(24,14(21)22)8(2)30-12/h5,8-12,19,24H,3-4,6H2,1-2H3,(H,21,22)(H,25,26)(H,27,28)(H,17,20,23)/p-3/t8-,9-,10+,11+,12+,16-/m0/s1 cpd23130 MNXM9816 2-deoxy-5-keto-dihydrostreptosyl-K252c 2-deoxy-5-keto-dihydrostreptosyl-K252c C26H20N3O5 455 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1NCc2c1c1c(c3c2c2ccccc2[nH]3)n(c2c1cccc2)[CH]1O[C@H]([C@](C1)(O)C(=O)[O-])C QWJLBEPYDDXTGB-JXNZKRHSSA-N InChI=1S/C26H21N3O5/c1-12-26(33,25(31)32)10-18(34-12)29-17-9-5-3-7-14(17)20-21-15(11-27-24(21)30)19-13-6-2-4-8-16(13)28-22(19)23(20)29/h2-9,12,18,28,33H,10-11H2,1H3,(H,27,30)(H,31,32)/t12-,18?,26-/m0/s1 CPD-11894 cpd23131 MNXM59544 L-streptose L-streptose C6H10O5 162 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[C@@]1(O)[C@H](C)O[C@@H]([C@@H]1O)O PSLNNVPHIJQGRF-OMMKOOBNSA-N InChI=1S/C6H10O5/c1-3-6(10,2-7)4(8)5(9)11-3/h2-5,8-10H,1H3/t3-,4-,5-,6+/m0/s1 CPD-11895 cpd23132 MNXM491960 beta-D-lyxopyranose beta-D-lyxopyranose C5H10O5 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1CO[C@H]([C@H]([C@H]1O)O)O SRBFZHDQGSBBOR-MGCNEYSASA-N InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5-/m1/s1 CPD-11896 cpd23133 MNXM89497 alpha-L-lyxopyranose alpha-L-lyxopyranose C5H10O5 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CO[C@H]([C@@H]([C@@H]1O)O)O SRBFZHDQGSBBOR-NRXMZTRTSA-N InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5+/m0/s1 CPD-11897 cpd23134 MNXM50569 dideoxy-dihydrostreptose dideoxy-dihydrostreptose C6H12O3 132 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CO[C@H]([C@@]1(C)O)C VFUKHTKEAJBZGW-HCWXCVPCSA-N InChI=1S/C6H12O3/c1-4-6(2,8)5(7)3-9-4/h4-5,7-8H,3H2,1-2H3/t4-,5-,6+/m0/s1 CPD-11898 cpd23135 MNXM59375 L-dihydrostreptose L-dihydrostreptose C6H12O5 164 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@]1(O)[C@H](C)O[C@@H]([C@@H]1O)O VSTCLKQQGTYAAZ-OMMKOOBNSA-N InChI=1S/C6H12O5/c1-3-6(10,2-7)4(8)5(9)11-3/h3-5,7-10H,2H2,1H3/t3-,4-,5-,6+/m0/s1 CPD-11899 cpd23136 MNXM51637 TDP-2-deoxy-dihydrostreptose TDP-2-deoxy-dihydrostreptose C16H24N2O14P2 532 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@]1(O)C[C@H](O[C@H]1C)OP(=O)(OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O)[O-])[O-] ICRULNVTLVURPM-SAXFHOJMSA-L InChI=1S/C16H26N2O14P2/c1-8-5-18(15(22)17-14(8)21)12-3-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-16(23,7-19)9(2)29-13/h5,9-13,19-20,23H,3-4,6-7H2,1-2H3,(H,24,25)(H,26,27)(H,17,21,22)/p-2/t9-,10-,11+,12+,13+,16+/m0/s1 CPD-11900 cpd23137 MNXM9939 3'-O-demethyl-4'-N-demethyl-staurosporine 3'-O-demethyl-4'-N-demethyl-staurosporine C26H23N4O3 438 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@]1(O[C@@H]3C[C@H]([C@H]1O)[NH3+])C ZTXLQQYIZJOJCW-MCNPSASJSA-P InChI=1S/C26H22N4O3/c1-26-24(31)15(27)10-18(33-26)29-16-8-4-2-6-12(16)20-21-14(11-28-25(21)32)19-13-7-3-5-9-17(13)30(26)23(19)22(20)29/h2-9,15,18,24,31H,10-11,27H2,1H3,(H,28,32)/p+2/t15-,18-,24-,26+/m1/s1 C21128 CPD-11905 cpd23138 MNXM11826 holyrine A holyrine A C26H25N4O3 440 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H]([NH3+])C[C@@H](O[C@H]1C)n1c2c(c3c1cccc3)c1C(=O)NCc1c1c2[nH]c2c1cccc2 QNQXRLNOOGRQEB-FUJFFIKUSA-P InChI=1S/C26H24N4O3/c1-12-25(31)16(27)10-19(33-12)30-18-9-5-3-7-14(18)21-22-15(11-28-26(22)32)20-13-6-2-4-8-17(13)29-23(20)24(21)30/h2-9,12,16,19,25,29,31H,10-11,27H2,1H3,(H,28,32)/p+2/t12-,16+,19+,25-/m0/s1 C21127 CPD-11906 cpd23139 MNXM11827 holyrine B holyrine B C26H25N4O4 456 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=C1NCc2c1c1c(c3c2c2ccccc2[nH]3)n(c2c1cccc2)[C@H]1C[C@@H]([NH3+])[C@H](C(O1)(C)O)O LPTYIIOZCJOTKS-FNMALOSOSA-P InChI=1S/C26H24N4O4/c1-26(33)24(31)15(27)10-18(34-26)30-17-9-5-3-7-13(17)20-21-14(11-28-25(21)32)19-12-6-2-4-8-16(12)29-22(19)23(20)30/h2-9,15,18,24,29,31,33H,10-11,27H2,1H3,(H,28,32)/p+2/t15-,18-,24-,26?/m1/s1 CPD-11910 cpd23140 MNXM39123 7-hydroxystaurosporine 7-hydroxystaurosporine C28H27N4O4 482 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[NH2+][C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3[C@H](NC1=O)O PBCZSGKMGDDXIJ-HQCWYSJUSA-P InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/p+2/t15-,18-,25-,27-,28+/m1/s1 CPD-11911 cpd23141 MNXM59499 L-olivose L-olivose C6H12O4 148 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1C[C@H](O)[C@H]([C@@H](O1)C)O FDWRIIDFYSUTDP-YTCQNVEASA-N InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4-,5?,6-/m0/s1 CPD-11912 cpd23142 MNXM48575 D-olivose D-olivose C6H12O4 148 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1C[C@@H](O)[C@@H]([C@H](O1)C)O FDWRIIDFYSUTDP-DUVQVXGLSA-N InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4-,5?,6-/m1/s1 C21054 CPD-11913 cpd23143 MNXM527749 L-digitoxose L-digitoxose C6H12O4 148 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1C[C@@H](O)[C@H]([C@@H](O1)C)O FDWRIIDFYSUTDP-DDVDLICKSA-N InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4+,5?,6-/m0/s1 cpd23144 MNXM10735 AIP AIP C49H81O14P2 958 ModelSEED -3 1 0 null 0 10000000 10000000 null null null C/C(=C\COC[C@@H](COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])O)[O-])OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C MVYILDHASNXKNO-IAPFVRBOSA-K InChI=1S/C49H84O14P2/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-59-33-43(60-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4)34-61-65(57,58)63-49-46(52)44(50)45(51)48(47(49)53)62-64(54,55)56/h17-18,21-22,25-26,29-30,43-53H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H,57,58)(H2,54,55,56)/p-3/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-,44-,45-,46+,47+,48+,49-/m0/s1 CPD-11917 cpd23145 MNXM16147 AI AI C49H82O11P 878 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C/C(=C\COC[C@@H](COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)[O-])OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C NENJIGZIVSXAMB-IAPFVRBOSA-M InChI=1S/C49H83O11P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-57-33-43(34-59-61(55,56)60-49-47(53)45(51)44(50)46(52)48(49)54)58-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43-54H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H,55,56)/p-1/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-,44-,45-,46+,47+,48+,49-/m0/s1 CPD-11918 cpd23146 MNXM16146 archaetidylethanolamine archaetidylethanolamine C45H78NO6P 759 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]CCOP(=O)(OC[C@@H](OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)COC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)[O-] DSANZEHUTZKIEB-JOSSBAKDSA-N 134176;136687 InChI=1S/C45H78NO6P/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-32-49-35-45(36-52-53(47,48)51-34-31-46)50-33-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h17-18,21-22,25-26,29-30,45H,11-16,19-20,23-24,27-28,31-36,46H2,1-10H3,(H,47,48)/b39-21+,40-22+,41-25+,42-26+,43-29+,44-30+/t45-/m0/s1 CPD-11919 cpd23147 MNXM491571 archaetidylglycerol archaetidylglycerol C46H78O8P 790 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H](COP(=O)(OC[C@@H](OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)COC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)[O-])O ZSMWFDRAGKCJFJ-RXNMMNBNSA-M InChI=1S/C46H79O8P/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-31-51-35-46(36-54-55(49,50)53-34-45(48)33-47)52-32-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h17-18,21-22,25-26,29-30,45-48H,11-16,19-20,23-24,27-28,31-36H2,1-10H3,(H,49,50)/p-1/b39-21+,40-22+,41-25+,42-26+,43-29+,44-30+/t45?,46-/m0/s1 cpd23148 MNXM91165 1D-myo-inositol (3,6)-bisphosphate 1D-myo-inositol (3,6)-bisphosphate C6H10O12P2 340 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H]([C@H]([C@@H]1O)OP(=O)([O-])[O-])O PELZSPZCXGTUMR-ADOSBGCESA-J InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3-,4+,5+,6+/m0/s1 CPD-11930 cpd23149 MNXM5413 3-PP-InsP5 3-PP-InsP5 C6H7O27P7 740 ModelSEED -12 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(O[C@@H]1[C@H](OP(=O)(OP(=O)(O)O)O)[C@@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1OP(=O)([O-])[O-])OP(=O)(O)O)OP(=O)([O-])[O-])[O-] UPHPWXPNZIOZJL-UOTPTPDRSA-A HMDB12494 1629740;2023932 62919;623;62922;74946 InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3+,4-,5-,6-/m1/s1 C11174 CPD-11700;CPD-11937 cpd23150 MNXM179331 1,5-bisdiphosphoinositol-1D-myo-inositol (2,3,4,6)tetrakisphosphate 1,5-bisdiphosphoinositol-1D-myo-inositol (2,3,4,6)tetrakisphosphate C6H7O30P8 820 ModelSEED -13 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(O[C@@H]1[C@@H](OP(=O)(OP(=O)(O)O)O)[C@H](OP(=O)([O-])[O-])[C@H]([C@H]([C@H]1OP(=O)(OP(=O)(O)O)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])[O-] HHQOOERQSFJGEP-GTTIYYRPSA-A InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3-,4+,5-,6+/m1/s1 cpd23151 MNXM8094 3,5-bisdiphosphoinositol-1D-myo-inositol (2,3,4,6)tetrakisphosphate 3,5-bisdiphosphoinositol-1D-myo-inositol (2,3,4,6)tetrakisphosphate C6H7O30P8 820 ModelSEED -13 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(O[C@@H]1[C@@H](OP(=O)(OP(=O)(O)O)O)[C@@H](OP(=O)([O-])[O-])[C@H]([C@@H]([C@H]1OP(=O)(OP(=O)(O)O)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])[O-] HHQOOERQSFJGEP-ZSIQDKGESA-A 62924 InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3-,4-,5+,6-/m0/s1 CPD-11939 cpd23152 MNXM511448 dihydroxyphenyl-5-methyloxazoline-VibF dihydroxyphenyl-5-methyloxazoline-VibF null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)[CH]1N=C(O[CH]1C)c1cccc(c1O)O cpd23153 MNXM724566 DHB-NSPD DHB-NSPD C13H23N3O3 267 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [NH3+]CCC[NH2+]CCCNC(=O)c1cccc(c1O)O OJLWBCJWELTRCV-UHFFFAOYSA-Q InChI=1S/C13H21N3O3/c14-6-2-7-15-8-3-9-16-13(19)10-4-1-5-11(17)12(10)18/h1,4-5,15,17-18H,2-3,6-9,14H2,(H,16,19)/p+3 cpd23154 MNXM468640 2,3-dihydroxybenzoate-VibB 2,3-dihydroxybenzoate-VibB null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC(=O)c1cccc(c1O)O cpd23155 MNXM11390 DHP-mOx-NS-DHB DHP-mOx-NS-DHB C24H31N4O7 486 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=C([CH]1N=C(O[C@@H]1C)c1ccc(c(c1)O)O)NCCC[NH2+]CCCNC(=O)c1cccc(c1O)O FNJFOXJURHYRMA-QMRFKDRMSA-O InChI=1S/C24H30N4O7/c1-14-20(28-24(35-14)15-7-8-17(29)19(31)13-15)23(34)27-12-4-10-25-9-3-11-26-22(33)16-5-2-6-18(30)21(16)32/h2,5-8,13-14,20,25,29-32H,3-4,9-12H2,1H3,(H,26,33)(H,27,34)/p+1/t14-,20?/m1/s1 CPD-11952 cpd23156 MNXM8919 1-amino-5-hydroxyaminopentane 1-amino-5-hydroxyaminopentane C5H15N2O 118 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]CCCCCNO LXKZVBUBAAGCLE-UHFFFAOYSA-O 50440 InChI=1S/C5H14N2O/c6-4-2-1-3-5-7-8/h7-8H,1-6H2/p+1 CPD-11953 cpd23157 MNXM6341 3-[(5-aminopentyl)hydroxycarbamoyl] propanoate 3-[(5-aminopentyl)hydroxycarbamoyl] propanoate C9H18N2O4 218 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]CCCCCN(C(=O)CCC(=O)[O-])O VUXMGAKZQBQIAH-UHFFFAOYSA-N 50443 InChI=1S/C9H18N2O4/c10-6-2-1-3-7-11(15)8(12)4-5-9(13)14/h15H,1-7,10H2,(H,13,14) CPD-11955 cpd23158 MNXM8534 deferrioxamine G deferrioxamine G C27H50N6O10 618 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]CCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)[O-])O)O)O MIVGUYBAQIHKPJ-UHFFFAOYSA-N 50439 InChI=1S/C27H50N6O10/c28-16-4-1-7-19-31(41)24(36)12-10-22(34)29-17-5-2-8-20-32(42)25(37)13-11-23(35)30-18-6-3-9-21-33(43)26(38)14-15-27(39)40/h41-43H,1-21,28H2,(H,29,34)(H,30,35)(H,39,40) CPD-11956 cpd23159 MNXM114668 deferrioxamine E deferrioxamine E C27H48N6O9 600 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)CC1)O)O NHKCCADZVLTPPO-UHFFFAOYSA-N 50437;84730 InChI=1S/C27H48N6O9/c34-22-10-14-26(38)32(41)20-8-3-6-18-30-24(36)12-15-27(39)33(42)21-9-2-5-17-29-23(35)11-13-25(37)31(40)19-7-1-4-16-28-22/h40-42H,1-21H2,(H,28,34)(H,29,35)(H,30,36) CPD-11957 cpd23160 MNXM12397 N-(5-aminopentyl)-N-hydroxyacetamide N-(5-aminopentyl)-N-hydroxyacetamide C7H17N2O2 160 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]CCCCCN(C(=O)C)O ATUUAJPBSMFUFR-UHFFFAOYSA-O InChI=1S/C7H16N2O2/c1-7(10)9(11)6-4-2-3-5-8/h11H,2-6,8H2,1H3/p+1 CPD-11959 cpd23161 MNXM9688 13'-OH-alpha-tocopherol 13'-OH-alpha-tocopherol C29H50O3 446 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH](CCC[CH](CCC[CH](CCCC1(C)CCc2c(O1)c(C)c(c(c2C)O)C)C)C)C URYLCCKXLNXSRS-XIRVVSDESA-N HMDB12559 84962 InChI=1S/C29H50O3/c1-20(13-9-14-22(3)19-30)11-8-12-21(2)15-10-17-29(7)18-16-26-25(6)27(31)23(4)24(5)28(26)32-29/h20-22,30-31H,8-19H2,1-7H3/t20-,21+,22?,29+/m0/s1 CE5842 CPD-11960 cpd23162 MNXM10277 5'-alpha-CMBHC 5'-alpha-CMBHC C19H27O4 320 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](CCCC1(C)CCc2c(O1)c(C)c(c(c2C)O)C)C QWPNLVBAEZJBMI-UHFFFAOYSA-M InChI=1S/C19H28O4/c1-11(18(21)22)7-6-9-19(5)10-8-15-14(4)16(20)12(2)13(3)17(15)23-19/h11,20H,6-10H2,1-5H3,(H,21,22)/p-1 CPD-11961 cpd23163 MNXM22485 alpha-CEHC alpha-CEHC C16H21O4 278 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCC1(C)CCc2c(O1)c(C)c(c(c2C)O)C AXODOWFEFKOVSH-UHFFFAOYSA-M HMDB01518 88427 InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18)/p-1 CPD-11962 cpd23164 MNXM12398 N-hydroxyputrescine N-hydroxyputrescine C4H13N2O 104 ModelSEED 1 1 0 null 0 10000000 10000000 null null null ONCCCC[NH3+] BKPWWGCYCSOYNQ-UHFFFAOYSA-O 50435 InChI=1S/C4H12N2O/c5-3-1-2-4-6-7/h6-7H,1-5H2/p+1 CPD-11963 cpd23165 MNXM8899 N-hydroxy-N-succinyl-putrescine N-hydroxy-N-succinyl-putrescine C8H16N2O4 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]CCCCN(C(=O)CCC(=O)[O-])O HJMSTRBGVUJGAI-UHFFFAOYSA-N 50430 InChI=1S/C8H16N2O4/c9-5-1-2-6-10(14)7(11)3-4-8(12)13/h14H,1-6,9H2,(H,12,13) CPD-11964 cpd23166 MNXM12731 pre-putrebactin pre-putrebactin C16H30N4O7 390 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]CCCCN(C(=O)CCC(=O)NCCCCN(C(=O)CCC(=O)[O-])O)O MMTPETIUERTJQL-UHFFFAOYSA-N 50431 InChI=1S/C16H30N4O7/c17-9-1-3-11-19(26)14(22)6-5-13(21)18-10-2-4-12-20(27)15(23)7-8-16(24)25/h26-27H,1-12,17H2,(H,18,21)(H,24,25) CPD-11965 cpd23167 MNXM21398 putrebactin putrebactin C16H28N4O6 372 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1NCCCCN(O)C(=O)CCC(=O)NCCCCN(C(=O)CC1)O ONQBBCUWASUJGE-UHFFFAOYSA-N 50432 InChI=1S/C16H28N4O6/c21-13-5-7-16(24)20(26)12-4-2-10-18-14(22)6-8-15(23)19(25)11-3-1-9-17-13/h25-26H,1-12H2,(H,17,21)(H,18,22) CPD-11967 cpd23168 MNXM15793 alcaligin alcaligin C16H28N4O8 404 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1CNC(=O)CCC(=O)N(O)CC[C@@H](CNC(=O)CCC(=O)N(CC1)O)O OZZLZFXDNDCIOU-RYUDHWBXSA-N 50434 InChI=1S/C16H28N4O8/c21-11-6-8-20(28)16(26)4-2-14(24)18-10-12(22)5-7-19(27)15(25)3-1-13(23)17-9-11/h11-12,21-22,27-28H,1-10H2,(H,17,23)(H,18,24)/t11-,12-/m0/s1 CPD-11968 cpd23169 MNXM16370 bisucaberin bisucaberin C18H32N4O6 400 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(C(=O)CC1)O GTADQMQBQBOJIO-UHFFFAOYSA-N InChI=1S/C18H32N4O6/c23-15-7-10-18(26)22(28)14-6-2-4-12-20-16(24)8-9-17(25)21(27)13-5-1-3-11-19-15/h27-28H,1-14H2,(H,19,23)(H,20,24) CPD-11970 cpd23170 MNXM9984 3-[4-amino-3-hydroxybutyl]-hydroxy-carbamoyl-propanoate 3-[4-amino-3-hydroxybutyl]-hydroxy-carbamoyl-propanoate C8H16N2O5 220 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]C[C@H](CCN(C(=O)CCC(=O)[O-])O)O URHGTJHSHKLWGZ-LURJTMIESA-N InChI=1S/C8H16N2O5/c9-5-6(11)3-4-10(15)7(12)1-2-8(13)14/h6,11,15H,1-5,9H2,(H,13,14)/t6-/m0/s1 CPD-11971 cpd23171 MNXM12729 pre-alcaligin pre-alcaligin C16H30N4O9 422 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]C[C@H](CCN(C(=O)CCC(=O)NC[C@H](CCN(C(=O)CCC(=O)[O-])O)O)O)O RKINUHOCCHCZHL-RYUDHWBXSA-N InChI=1S/C16H30N4O9/c17-9-11(21)5-7-19(28)14(24)2-1-13(23)18-10-12(22)6-8-20(29)15(25)3-4-16(26)27/h11-12,21-22,28-29H,1-10,17H2,(H,18,23)(H,26,27)/t11-,12-/m0/s1 CPD-11972 cpd23172 MNXM12730 pre-bisucaberin pre-bisucaberin C18H34N4O7 418 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]CCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)[O-])O)O BFOMYWUPLOKASM-UHFFFAOYSA-N InChI=1S/C18H34N4O7/c19-11-3-1-5-13-21(28)16(24)8-7-15(23)20-12-4-2-6-14-22(29)17(25)9-10-18(26)27/h28-29H,1-14,19H2,(H,20,23)(H,26,27) CPD-11974 cpd23173 MNXM2596 1-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-D-myo-inositol-3-phosphate 1-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-D-myo-inositol-3-phosphate C14H24NO14P 463 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H]([C@H]([C@H]2O)OP(=O)([O-])[O-])O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C CHTTVMDQGBOCME-DNSWDBFXSA-L 879263 52443;58892 InChI=1S/C14H26NO14P/c1-3(17)15-5-7(19)6(18)4(2-16)27-14(5)28-12-9(21)8(20)10(22)13(11(12)23)29-30(24,25)26/h4-14,16,18-23H,2H2,1H3,(H,15,17)(H2,24,25,26)/p-2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-/m1/s1 C19761 CPD-11975 cpd23174 MNXM13541 (2Z,6Z,10E)-tetraprenyl diphosphate (2Z,6Z,10E)-tetraprenyl diphosphate C20H34O7P2 450 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C/C(=C/CC/C(=C\COP(=O)(OP(=O)(O)[O-])[O-])/C)/CC/C=C(/CCC=C(C)C)\C OINNEUNVOZHBOX-MVRGCTHJSA-K InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13-,20-15- CPD-11977 cpd23175 MNXM13314 (2Z,6Z,10Z,14E)-pentaprenyl diphosphate (2Z,6Z,10Z,14E)-pentaprenyl diphosphate C25H42O7P2 518 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C/C(=C/CC/C(=C\COP(=O)(OP(=O)(O)[O-])[O-])/C)/CC/C=C(\CC/C=C(/CCC=C(C)C)\C)/C JMVSBFJBMXQNJW-FZKBJVPYSA-K InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15-,24-17-,25-19- CPD-11978 cpd23176 MNXM13313 (2Z,6Z,10Z,14Z,18E)-hexaprenyl diphosphate (2Z,6Z,10Z,14Z,18E)-hexaprenyl diphosphate C30H50O7P2 586 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C/C(=C/CC/C(=C\CC/C(=C\COP(=O)(OP(=O)(O)[O-])[O-])/C)/C)/CC/C=C(\CC/C=C(/CCC=C(C)C)\C)/C NGFSMHKFTZROKJ-VOENUQGUSA-K InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/p-3/b26-15+,27-17-,28-19-,29-21-,30-23- CPD-11979 cpd23177 MNXM13312 (2Z,6Z,10Z,14Z,18Z,22E)-heptaprenyl diphosphate (2Z,6Z,10Z,14Z,18Z,22E)-heptaprenyl diphosphate C35H58O7P2 654 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C/C(=C/CC/C(=C\CC/C(=C\COP(=O)(OP(=O)(O)[O-])[O-])/C)/C)/CC/C=C(\CC/C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C LSJLEXWXRKTZAJ-ZFRXZGPUSA-K InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/p-3/b30-17+,31-19-,32-21-,33-23-,34-25-,35-27- CPD-11981 cpd23178 MNXM22528 (2Z,6Z,10Z,14Z,18Z,22Z,26E)-octaprenyl diphosphate (2Z,6Z,10Z,14Z,18Z,22Z,26E)-octaprenyl diphosphate C40H66O7P2 722 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(OP(=O)(O)[O-])[O-])/C)/C)/C)/CC/C=C(\CC/C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C IKKLDISSULFFQO-RBOJCQFOSA-K InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/p-3/b34-19+,35-21-,36-23-,37-25-,38-27-,39-29-,40-31- CPD-11982 cpd23179 MNXM89549 (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E)-nonaprenyl diphosphate (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E)-nonaprenyl diphosphate C45H74O7P2 790 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(OP(=O)(O)[O-])[O-])/C)/C)/C)/CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/C IVLBHBFTRNVIAP-ZBQRTYRCSA-K InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/p-3/b38-21+,39-23-,40-25-,41-27-,42-29-,43-31-,44-33-,45-35- CPD-11983 cpd23180 MNXM31007 (2-cis, 6,10,14-trans)-pentaprenyl diphosphate (2-cis, 6,10,14-trans)-pentaprenyl diphosphate C25H42O7P2 518 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C\COP(=O)(OP(=O)(O)[O-])[O-])/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C JMVSBFJBMXQNJW-FBKZNXDGSA-K InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15+,24-17+,25-19- CPD-11988 cpd23181 MNXM35463 2-trans,6-cis-farnesyl diphosphate 2-trans,6-cis-farnesyl diphosphate C15H26O7P2 382 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C/C(=C\COP(=O)(OP(=O)(O)[O-])[O-])/CC/C=C(\CCC=C(C)C)/C VWFJDQUYCIWHTN-GNESMGCMSA-K 19784 InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9-,15-11+ CPD-11990 cpd23182 MNXM77067 Pt2+ Pt2+ Pt 195 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [Pt+2] HRGDZIGMBDGFTC-UHFFFAOYSA-N 49832;29787;49831 InChI=1S/Pt/q+2 CPD-11991 cpd23183 MNXM12379 N-acetylmuramoyl-pentapeptide-diphospho-decaprenol N-acetylmuramoyl-pentapeptide-diphospho-decaprenol C82H131N7O23P2 1647 ModelSEED -4 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCC[C@H](C(=O)[O-])[NH3+])C)C)NC(=O)C VUFAGTBSJIOYBG-PJSBKUHQSA-J InChI=1S/C82H135N7O23P2/c1-52(2)27-17-28-53(3)29-18-30-54(4)31-19-32-55(5)33-20-34-56(6)35-21-36-57(7)37-22-38-58(8)39-23-40-59(9)41-24-42-60(10)43-25-44-61(11)49-50-108-113(104,105)112-114(106,107)111-82-72(87-66(16)91)74(73(93)70(51-90)110-82)109-65(15)77(96)84-63(13)76(95)89-69(81(102)103)47-48-71(92)88-68(46-26-45-67(83)80(100)101)78(97)85-62(12)75(94)86-64(14)79(98)99/h27,29,31,33,35,37,39,41,43,49,62-65,67-70,72-74,82,90,93H,17-26,28,30,32,34,36,38,40,42,44-48,50-51,83H2,1-16H3,(H,84,96)(H,85,97)(H,86,94)(H,87,91)(H,88,92)(H,89,95)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)/p-4/b53-29+,54-31+,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-49-/t62-,63-,64+,65+,67+,68-,69+,70+,72+,73+,74+,82+/m0/s1 CPD-11997 cpd23184 MNXM525908 GlcNAc-(1->4)-MurNAc-pentapeptide-diphospho-decaprenol GlcNAc-(1->4)-MurNAc-pentapeptide-diphospho-decaprenol C90H144N8O28P2 1850 ModelSEED -4 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCC[C@H](C(=O)[O-])[NH3+])C)C)NC(=O)C AQVONDPMIZLLED-JSYRSTBDSA-J InChI=1S/C90H148N8O28P2/c1-54(2)28-18-29-55(3)30-19-31-56(4)32-20-33-57(5)34-21-35-58(6)36-22-37-59(7)38-23-39-60(8)40-24-41-61(9)42-25-43-62(10)44-26-45-63(11)50-51-120-127(116,117)126-128(118,119)125-90-77(96-69(17)102)81(80(74(53-100)123-90)124-89-76(95-68(16)101)79(105)78(104)73(52-99)122-89)121-67(15)84(108)92-65(13)83(107)98-72(88(114)115)48-49-75(103)97-71(47-27-46-70(91)87(112)113)85(109)93-64(12)82(106)94-66(14)86(110)111/h28,30,32,34,36,38,40,42,44,50,64-67,70-74,76-81,89-90,99-100,104-105H,18-27,29,31,33,35,37,39,41,43,45-49,51-53,91H2,1-17H3,(H,92,108)(H,93,109)(H,94,106)(H,95,101)(H,96,102)(H,97,103)(H,98,107)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)/p-4/b55-30+,56-32+,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-50-/t64-,65-,66+,67+,70+,71-,72+,73+,74+,76+,77+,78+,79+,80+,81+,89+,90+/m0/s1 cpd23185 MNXM15412 a peptidoglycan with L,D cross-links (mycobacteria) a peptidoglycan with L,D cross-links (mycobacteria) C198H310N28O87P2 4542 ModelSEED -10 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CCC[C@H](C(=O)O)N)C)C)NC(=O)C)OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CCC[C@H](C(=O)[O-])NC(=O)[C@@H](CCC[C@@H](C(=O)N[C@H](C(=O)[O-])C)NC(=O)CC[C@H](C(=O)[O-])NC(=O)[C@@H](NC(=O)[C@H](O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)[C@@H](CO)O[C@@H]([C@@H]1NC(=O)C)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)NC(=O)C)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CCC[C@H](C(=O)O)N)C)C)NC(=O)C)O)C)C)N)C)C)NC(=O)C MADWMEYPWAXTAN-MEPPFVSPSA-D InChI=1S/C198H320N28O87P2/c1-89(2)45-32-46-90(3)47-33-48-91(4)49-34-50-92(5)51-35-52-93(6)53-36-54-94(7)55-37-56-95(8)57-38-58-96(9)59-39-60-97(10)61-40-62-98(11)79-80-293-314(289,290)313-315(291,292)312-198-150(217-118(31)242)166(297-110(23)174(260)205-102(15)170(256)224-129(189(284)285)73-77-141(245)220-124(68-43-65-121(201)185(276)277)178(264)208-105(18)182(270)271)162(138(88-234)305-198)311-195-146(213-114(27)238)156(252)158(134(84-230)302-195)307-197-149(216-117(30)241)165(161(137(87-233)304-197)310-193-144(211-112(25)236)154(250)152(248)132(82-228)300-193)296-109(22)173(259)204-101(14)169(255)225-130(190(286)287)74-78-142(246)221-125(179(265)209-106(19)183(272)273)69-44-70-126(186(278)279)226-175(261)119(199)63-41-66-122(176(262)206-103(16)180(266)267)218-139(243)75-71-127(187(280)281)223-168(254)100(13)203-172(258)108(21)295-164-148(215-116(29)240)196(303-136(86-232)160(164)309-192-143(210-111(24)235)153(249)151(247)131(81-227)299-192)306-157-133(83-229)301-194(145(155(157)251)212-113(26)237)308-159-135(85-231)298-191(288)147(214-115(28)239)163(159)294-107(20)171(257)202-99(12)167(253)222-128(188(282)283)72-76-140(244)219-123(67-42-64-120(200)184(274)275)177(263)207-104(17)181(268)269/h45,47,49,51,53,55,57,59,61,79,99-110,119-138,143-166,191-198,227-234,247-252,288H,32-44,46,48,50,52,54,56,58,60,62-78,80-88,199-201H2,1-31H3,(H,202,257)(H,203,258)(H,204,259)(H,205,260)(H,206,262)(H,207,263)(H,208,264)(H,209,265)(H,210,235)(H,211,236)(H,212,237)(H,213,238)(H,214,239)(H,215,240)(H,216,241)(H,217,242)(H,218,243)(H,219,244)(H,220,245)(H,221,246)(H,222,253)(H,223,254)(H,224,256)(H,225,255)(H,226,261)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,289,290)(H,291,292)/p-10/b90-47+,91-49+,92-51-,93-53-,94-55-,95-57-,96-59-,97-61-,98-79-/t99-,100-,101-,102-,103-,104-,105-,106-,107+,108+,109+,110+,119+,120+,121+,122-,123-,124-,125-,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,191-,192+,193+,194+,195+,196+,197+,198+/m0/s1 CPD-11999 cpd23186 MNXM15410 a peptidoglycan with D,D cross-links (mycobacteria) a peptidoglycan with D,D cross-links (mycobacteria) C198H310N28O87P2 4542 ModelSEED -10 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CCC[C@H](C(=O)O)N)C)C)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC[C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)CC[C@H](C(=O)[O-])NC(=O)[C@@H](NC(=O)[C@H](O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)[C@@H](CO)O[C@@H]([C@@H]1NC(=O)C)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)NC(=O)C)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])C)CCC[C@H](C(=O)O)N)C)C)NC(=O)C)O)C)C)C)CCC[C@H](C(=O)O)N)C)C)NC(=O)C CMSRIHXPFPLAAP-MEPPFVSPSA-B InChI=1S/C198H320N28O87P2/c1-89(2)45-32-46-90(3)47-33-48-91(4)49-34-50-92(5)51-35-52-93(6)53-36-54-94(7)55-37-56-95(8)57-38-58-96(9)59-39-60-97(10)61-40-62-98(11)79-80-293-314(289,290)313-315(291,292)312-198-150(217-118(31)242)166(162(138(88-234)305-198)311-195-146(213-114(27)238)156(252)158(134(84-230)302-195)307-197-149(216-117(30)241)165(161(137(87-233)304-197)310-193-144(211-112(25)236)154(250)152(248)132(82-228)300-193)296-109(22)173(259)203-100(13)168(254)225-129(189(284)285)73-77-141(245)220-124(68-43-65-121(201)185(276)277)178(264)208-105(18)181(268)269)297-110(23)175(261)205-102(15)170(256)224-127(187(280)281)71-75-139(243)218-122(66-41-63-119(199)183(272)273)176(262)206-103(16)171(257)222-126(186(278)279)70-44-69-125(179(265)209-106(19)182(270)271)221-142(246)78-74-130(190(286)287)226-169(255)101(14)204-174(260)108(21)295-164-148(215-116(29)240)196(303-136(86-232)160(164)309-192-143(210-111(24)235)153(249)151(247)131(81-227)299-192)306-157-133(83-229)301-194(145(155(157)251)212-113(26)237)308-159-135(85-231)298-191(288)147(214-115(28)239)163(159)294-107(20)172(258)202-99(12)167(253)223-128(188(282)283)72-76-140(244)219-123(67-42-64-120(200)184(274)275)177(263)207-104(17)180(266)267/h45,47,49,51,53,55,57,59,61,79,99-110,119-138,143-166,191-198,227-234,247-252,288H,32-44,46,48,50,52,54,56,58,60,62-78,80-88,199-201H2,1-31H3,(H,202,258)(H,203,259)(H,204,260)(H,205,261)(H,206,262)(H,207,263)(H,208,264)(H,209,265)(H,210,235)(H,211,236)(H,212,237)(H,213,238)(H,214,239)(H,215,240)(H,216,241)(H,217,242)(H,218,243)(H,219,244)(H,220,245)(H,221,246)(H,222,257)(H,223,253)(H,224,256)(H,225,254)(H,226,255)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,289,290)(H,291,292)/p-12/b90-47+,91-49+,92-51-,93-53-,94-55-,95-57-,96-59-,97-61-,98-79-/t99-,100-,101-,102-,103-,104-,105-,106-,107+,108+,109+,110+,119+,120+,121+,122-,123-,124-,125-,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,191-,192+,193+,194+,195+,196+,197+,198+/m0/s1 CPD-12000 cpd23187 MNXM9502 (R,S)-2,3-butanediol (R,S)-2,3-butanediol C4H10O2 90 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H]([C@@H](O)C)O OWBTYPJTUOEWEK-ZXZARUISSA-N 75460 InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4+ C20657 CPD-12004 cpd23188 MNXM11400 dimethyl diselenide dimethyl diselenide C2H6Se2 188 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[Se][Se]C VLXBWPOEOIIREY-UHFFFAOYSA-N HMDB33208 InChI=1S/C2H6Se2/c1-3-4-2/h1-2H3 CPD-12006 cpd23189 MNXM44970 1,2-butanediol 1,2-butanediol C4H10O2 90 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH](CO)O BMRWNKZVCUKKSR-UHFFFAOYSA-N 52682 InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3 CPD-12010 cpd23190 MNXM481969 3,4-dehydroadipyl-CoA semialdehyde 3,4-dehydroadipyl-CoA semialdehyde C27H40N7O18P3S 879 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=CC/C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O MQZWUTLBCFWIQP-HDRQGHTBSA-J InChI=1S/C27H44N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h10,14-16,20-22,26,38-39H,3-9,11-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t16-,20-,21-,22+,26-/m1/s1 cpd23191 MNXM489058 6-hydroxymelatonin sulfate ester 6-hydroxymelatonin sulfate ester C13H15N2O6S 328 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1cc2c(CCNC(=O)C)c[nH]c2cc1OS(=O)(=O)[O-] InChI=1S/C13H16N2O6S/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(17,18)19)12(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19)/CRV:22.6 cpd23192 MNXM587365 N-acetyl-5-hydroxytryptamine glucuronide N-acetyl-5-hydroxytryptamine glucuronide C18H21N2O8 394 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=O)NCCc1c[nH]c2c1cc(cc2)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O DRKQFNYKSNWOTC-UHFFFAOYSA-M HMDB60833 InChI=1S/C18H22N2O8/c1-8(21)19-5-4-9-7-20-12-3-2-10(6-11(9)12)27-18-15(24)13(22)14(23)16(28-18)17(25)26/h2-3,6-7,13-16,18,20,22-24H,4-5H2,1H3,(H,19,21)(H,25,26)/p-1 CPD-12016 cpd23193 MNXM587366 N-acetyl-5-hydroxytryptamine sulfate N-acetyl-5-hydroxytryptamine sulfate C12H13N2O5S 298 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=O)NCCc1c[nH]c2c1cc(cc2)OS(=O)(=O)[O-] InChI=1S/C12H14N2O5S/c1-8(15)13-5-4-9-7-14-12-3-2-10(6-11(9)12)19-20(16,17)18/h2-3,6-7,14H,4-5H2,1H3,(H,13,15)(H,16,17,18)/CRV:20.6 cpd23194 MNXM8174 5-methoxyindoleacetaldehyde 5-methoxyindoleacetaldehyde C11H11NO2 189 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CCc1c[nH]c2c1cc(OC)cc2 XVHHCGDXCDKKLH-UHFFFAOYSA-N InChI=1S/C11H11NO2/c1-14-9-2-3-11-10(6-9)8(4-5-13)7-12-11/h2-3,5-7,12H,4H2,1H3 CPD-12019 cpd23195 MNXM14897 1H-indole-3-ethanol, 5-methoxy- 1H-indole-3-ethanol, 5-methoxy- C11H13NO2 191 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCCc1c[nH]c2c1cc(OC)cc2 QLWKTGDEPLRFAT-UHFFFAOYSA-N HMDB01896 89851 InChI=1S/C11H13NO2/c1-14-9-2-3-11-10(6-9)8(4-5-13)7-12-11/h2-3,6-7,12-13H,4-5H2,1H3 CE6205 CPD-12021 cpd23196 MNXM19566 AMK AMK C12H16N2O3 236 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc(c(c1)C(=O)CCNC(=O)C)N RJQIZOKNUKRKTP-UHFFFAOYSA-N HMDB62497 InChI=1S/C12H16N2O3/c1-8(15)14-6-5-12(16)10-7-9(17-2)3-4-11(10)13/h3-4,7H,5-6,13H2,1-2H3,(H,14,15) CE5860 CPD-12023 cpd23197 MNXM525902 GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala)-diphosphoundecaprenol GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala)-diphosphoundecaprenol C91H148N7O25P2 1803 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [NH3+]CCCC[C@@H](C(=O)N[C@@H](C(=O)[O-])C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]1[C@@H](NC(=O)C)[C@@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])O[C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)CO)C)C)CCC(=O)[O-] DUBDBTMGOKVITM-VAWDPZMASA-K InChI=1S/C91H151N7O25P2/c1-58(2)30-20-31-59(3)32-21-33-60(4)34-22-35-61(5)36-23-37-62(6)38-24-39-63(7)40-25-41-64(8)42-26-43-65(9)44-27-45-66(10)46-28-47-67(11)48-29-49-68(12)53-55-117-124(113,114)123-125(115,116)122-91-80(96-73(17)102)84(83(77(57-100)120-91)121-90-79(95-72(16)101)82(106)81(105)76(56-99)119-90)118-71(15)86(108)93-69(13)85(107)97-75(51-52-78(103)104)88(110)98-74(50-18-19-54-92)87(109)94-70(14)89(111)112/h30,32,34,36,38,40,42,44,46,48,53,69-71,74-77,79-84,90-91,99-100,105-106H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-57,92H2,1-17H3,(H,93,108)(H,94,109)(H,95,101)(H,96,102)(H,97,107)(H,98,110)(H,103,104)(H,111,112)(H,113,114)(H,115,116)/p-3/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-53-/t69-,70+,71+,74-,75+,76+,77+,79+,80+,81+,82+,83+,84+,90+,91+/m0/s1 cpd23198 MNXM97047 Rha-GlcNAc-P-P-C50 Rha-GlcNAc-P-P-C50 C64H105NO16P2 1207 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)NC(=O)C LTCQFZLIKIMFIG-DRJIPIRHSA-L 67209;67253 InChI=1S/C64H107NO16P2/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-76-82(72,73)81-83(74,75)80-63-57(65-55(13)67)62(59(69)56(43-66)78-63)79-64-61(71)60(70)58(68)54(12)77-64/h23,25,27,29,31,33,35,37,39,41,54,56-64,66,68-71H,14-22,24,26,28,30,32,34,36,38,40,42-43H2,1-13H3,(H,65,67)(H,72,73)(H,74,75)/p-2/b45-25+,46-27-,47-29-,48-31-,49-33-,50-35-,51-37-,52-39-,53-41-/t54-,56+,57+,58-,59+,60+,61+,62+,63+,64-/m0/s1 C20416 CPD-12028 cpd23199 MNXM11619 beta-D-Galf-Rha-GlcNAc-P-P-C50 beta-D-Galf-Rha-GlcNAc-P-P-C50 C70H115NO21P2 1369 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]([CH]1O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)NC(=O)C)OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])O LXJSWZCCFDUYCN-XAKHYNCYSA-L InChI=1S/C70H117NO21P2/c1-45(2)23-14-24-46(3)25-15-26-47(4)27-16-28-48(5)29-17-30-49(6)31-18-32-50(7)33-19-34-51(8)35-20-36-52(9)37-21-38-53(10)39-22-40-54(11)41-42-85-93(81,82)92-94(83,84)91-68-59(71-56(13)74)60(76)67(58(44-73)87-68)90-69-63(79)61(77)65(55(12)86-69)88-70-64(80)62(78)66(89-70)57(75)43-72/h23,25,27,29,31,33,35,37,39,41,55,57-70,72-73,75-80H,14-22,24,26,28,30,32,34,36,38,40,42-44H2,1-13H3,(H,71,74)(H,81,82)(H,83,84)/p-2/b46-25+,47-27-,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-/t55-,57+,58+,59+,60+,61-,62+,63+,64+,65-,66?,67+,68-,69-,70+/m0/s1 CPD-12029 cpd23200 MNXM97060 beta-D-Galf-(1->5)-beta-D-Galf-Rha-GlcNAc-P-P-C50 beta-D-Galf-(1->5)-beta-D-Galf-Rha-GlcNAc-P-P-C50 C76H125NO26P2 1531 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[CH]([C@@H]([C@H]1O)O)[C@H](O[C@@H]1O[CH]([C@@H]([C@H]1O)O)[C@@H](CO)O)CO)O)NC(=O)C RUVOVZNNKIXXAL-ZVNAIUDSSA-L 67210;67256 InChI=1S/C76H127NO26P2/c1-46(2)23-14-24-47(3)25-15-26-48(4)27-16-28-49(5)29-17-30-50(6)31-18-32-51(7)33-19-34-52(8)35-20-36-53(9)37-21-38-54(10)39-22-40-55(11)41-42-94-104(90,91)103-105(92,93)102-73-61(77-57(13)81)72(62(83)59(44-79)96-73)101-74-66(87)63(84)69(56(12)95-74)98-76-68(89)65(86)71(100-76)60(45-80)97-75-67(88)64(85)70(99-75)58(82)43-78/h23,25,27,29,31,33,35,37,39,41,56,58-76,78-80,82-89H,14-22,24,26,28,30,32,34,36,38,40,42-45H2,1-13H3,(H,77,81)(H,90,91)(H,92,93)/p-2/b47-25+,48-27-,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-/t56-,58+,59+,60+,61+,62+,63-,64+,65+,66+,67+,68+,69-,70-,71-,72+,73+,74-,75+,76+/m0/s1 CPD-12030 cpd23201 MNXM114061 beta-D-Galf-(1->6)-beta-D-Galf-(1->5)-beta-D-Galf-Rha-GlcNAc-P-P-C50 beta-D-Galf-(1->6)-beta-D-Galf-(1->5)-beta-D-Galf-Rha-GlcNAc-P-P-C50 C82H135NO31P2 1693 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]([CH]1O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)NC(=O)C)OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])O[C@@H]1O[CH]([C@@H]([C@H]1O)O)[C@@H](CO[C@@H]1O[CH]([C@@H]([C@H]1O)O)[C@@H](CO)O)O LPTDBNUBCLDANU-QVJGQXIASA-L InChI=1S/C82H137NO31P2/c1-47(2)23-14-24-48(3)25-15-26-49(4)27-16-28-50(5)29-17-30-51(6)31-18-32-52(7)33-19-34-53(8)35-20-36-54(9)37-21-38-55(10)39-22-40-56(11)41-42-104-115(99,100)114-116(101,102)113-78-63(83-58(13)87)64(90)76(61(44-85)106-78)111-80-70(96)65(91)73(57(12)105-80)108-82-72(98)68(94)77(112-82)62(45-86)107-81-71(97)67(93)75(110-81)60(89)46-103-79-69(95)66(92)74(109-79)59(88)43-84/h23,25,27,29,31,33,35,37,39,41,57,59-82,84-86,88-98H,14-22,24,26,28,30,32,34,36,38,40,42-46H2,1-13H3,(H,83,87)(H,99,100)(H,101,102)/p-2/b48-25+,49-27-,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-/t57-,59+,60+,61+,62+,63+,64+,65-,66+,67+,68+,69+,70+,71+,72+,73-,74?,75?,76+,77?,78-,79+,80-,81+,82+/m0/s1 CPD-12031 cpd23202 MNXM9014 phenoxy radical VI phenoxy radical VI C15H11O6 287 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OO[CH](c1oc2c(c1[O-])ccc(c2)O)c1ccc(cc1)O UGMIBEOSFVIXLW-UHFFFAOYSA-N InChI=1S/C15H11O6/c16-9-3-1-8(2-4-9)14(21-19)15-13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14,16-17,19H/q-1 CPD-12032 cpd23203 MNXM12632 phenoxy radical VIII phenoxy radical VIII C15H12O5 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(cc1)[CH]([CH]1Oc2c(C1=O)ccc(c2)O)O WGOQCULEVNWOSC-UHFFFAOYSA-N InChI=1S/C15H11O5/c16-9-3-1-8(2-4-9)13(18)15-14(19)11-6-5-10(17)7-12(11)20-15/h1-7,13,16-18H/q-1 CPD-12033 cpd23204 MNXM12631 phenoxy radical VII phenoxy radical VII C15H9O5 269 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1C=CC2(C=C1)O[CH]2c1oc2c(c1[O-])ccc(c2)O QZUPNODGRHQVQC-UHFFFAOYSA-N InChI=1S/C15H9O5/c16-8-3-5-15(6-4-8)14(20-15)13-12(18)10-2-1-9(17)7-11(10)19-13/h1-7,14,17H/q-1 CPD-12036 cpd23205 MNXM21437 QVE QVE C15H10O5 270 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(cc1)O/C=C/1\Oc2c(C1=O)ccc(c2)O FWGBWKVDBZNNET-ZSOIEALJSA-N InChI=1S/C15H10O5/c16-9-1-4-11(5-2-9)19-8-14-15(18)12-6-3-10(17)7-13(12)20-14/h1-8,16-17H/b14-8- CPD-12038 cpd23206 MNXM11308 DPR DPR C55H90O8P 910 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-] YRIPSPRNAZBQAG-VSQGLHABSA-M 66881;66929 InChI=1S/C55H91O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-58H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/p-1/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54-,55+/m1/s1 C20368 CPD-12040 cpd23207 MNXM11306 DPX DPX C55H88O8P 908 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](C(=O)[C@@H]1O)OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-] UXICLCQXEMXOGQ-JOAXIEPRSA-M 65067;65100 InChI=1S/C55H89O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-53,55-57H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/p-1/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,55+/m1/s1 C20369 CPD-12041 cpd23208 MNXM167279 beta-D-arabinofuranose beta-D-arabinofuranose C5H10O5 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)O HMFHBZSHGGEWLO-SQOUGZDYSA-N 79055 InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5-/m1/s1 CPD-12043 cpd23209 MNXM491239 alpha-D-arabinofuranose alpha-D-arabinofuranose C5H10O5 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H]([C@H]([C@@H]1O)O)O HMFHBZSHGGEWLO-MBMOQRBOSA-N InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5+/m1/s1 CPD-12044 cpd23211 MNXM40988 alpha-D-arabinopyranose alpha-D-arabinopyranose C5H10O5 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1CO[C@@H]([C@H]([C@@H]1O)O)O SRBFZHDQGSBBOR-MBMOQRBOSA-N 46995 InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m1/s1 CPD-12047 cpd23212 MNXM43803 beta-D-arabinopyranose beta-D-arabinopyranose C5H10O5 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1CO[C@H]([C@H]([C@@H]1O)O)O SRBFZHDQGSBBOR-SQOUGZDYSA-N 46996 InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m1/s1 CPD-12049 cpd23213 MNXM13688 (Galf)30-Rha-GlcNAc-P-P-C50 (Galf)30-Rha-GlcNAc-P-P-C50 C244H405NO166P2 6067 ModelSEED -2 1 0 null 0 10000000 10000000 null null null 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CPD-12063 cpd23220 MNXM62697 mycobactin M mycobactin M C27H37N5O10 591 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CN(CCCCC[CH](C(=O)OCCC(=O)N[CH]1CCCCN(C1=O)O)NC(=O)[CH]1CO/C(=C\2/C=CC=CC2=O)/N1)O NGQYHMUFXKSYFU-BWAHOGKJSA-N InChI=1S/C27H37N5O10/c33-17-31(39)13-6-1-2-10-20(29-24(36)21-16-42-25(30-21)18-8-3-4-11-22(18)34)27(38)41-15-12-23(35)28-19-9-5-7-14-32(40)26(19)37/h3-4,8,11,17,19-21,30,39-40H,1-2,5-7,9-10,12-16H2,(H,28,35)(H,29,36)/b25-18- CPD-12069 cpd23221 MNXM62698 mycobactin P mycobactin P C47H75N5O10 869 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCC/C=C\C(=O)N(CCCC[CH](C(=O)O[CH]([CH](C(=O)N[CH]1CCCCN(C1=O)O)C)CC)NC(=O)[CH]1CO/C(=C/2\C(=CC=CC2=O)C)/N1)O AJNSBBWGTPIBLK-LFAPBIBLSA-N InChI=1S/C47H75N5O10/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-41(54)51(59)31-23-22-28-37(49-44(56)38-33-61-45(50-38)42-34(3)26-25-29-39(42)53)47(58)62-40(6-2)35(4)43(55)48-36-27-21-24-32-52(60)46(36)57/h20,25-26,29-30,35-38,40,50,59-60H,5-19,21-24,27-28,31-33H2,1-4H3,(H,48,55)(H,49,56)/b30-20-,45-42+ CPD-12072 cpd23222 MNXM8166 5-chloro-L-tryptophan 5-chloro-L-tryptophan C11H11ClN2O2 238 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([NH3+])Cc1c[nH]c2c1cc(Cl)cc2 TUKKZLIDCNWKIN-VIFPVBQESA-N InChI=1S/C11H11ClN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1 CPD-12078 cpd23223 MNXM17059 D-arabitol 5-phosphate D-arabitol 5-phosphate C5H11O8P 232 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O VJDOAZKNBQCAGE-WDCZJNDASA-L InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4-,5+/m1/s1 CPD-12080 cpd23224 MNXM7760 salicylate-adenylate salicylate-adenylate C17H17N5O9P 467 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OC(=O)c2ccccc2O)[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N AESBJQJIAHTCHE-XNIJJKJLSA-M 86457;86458 InChI=1S/C17H18N5O9P/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(25)12(24)10(30-16)5-29-32(27,28)31-17(26)8-3-1-2-4-9(8)23/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,27,28)(H2,18,19,20)/p-1/t10-,12-,13-,16-/m1/s1 CPD-12084 cpd23225 MNXM7232 cysteine-AMP cysteine-AMP C13H19N6O8PS 450 ModelSEED 0 1 0 null 0 10000000 10000000 null null null SC[C@@H](C(=O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[NH3+] CHQCHJWWSCSGOJ-MACXSXHHSA-N InChI=1S/C13H19N6O8PS/c14-5(2-29)13(22)27-28(23,24)25-1-6-8(20)9(21)12(26-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21,29H,1-2,14H2,(H,23,24)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1 CPD-12085 cpd23226 MNXM11164 CPD-12086 CPD-12086 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)COP(=O)(OCC([C@H](C(=O)NCCC(=O)NCCSC(=O)[C@H](CSC(=O)c1ccccc1O)N)O)(C)C)[O-] CPD-12086 cpd23227 MNXM6223 CPD-12087 CPD-12087 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)COP(=O)(OCC([C@H](C(=O)NCCC(=O)NCCSC(=O)[C@H](CS)[NH3+])O)(C)C)[O-] CPD-12087 cpd23228 MNXM11165 CPD-12088 CPD-12088 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)COP(=O)(OCC([C@H](C(=O)NCCC(=O)NCCSC(=O)[CH]1CSC(=N1)c1ccccc1O)O)(C)C)[O-] CPD-12088 cpd23229 MNXM11166 CPD-12089 CPD-12089 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)COP(=O)(OCC([C@H](C(=O)NCCC(=O)NCCSC(=O)[CH]1CSC(=N1)[CH]1CSC(=N1)c1ccccc1O)O)(C)C)[O-] CPD-12089 cpd23230 MNXM11167 CPD-12090 CPD-12090 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)COP(=O)(OCC([C@H](C(=O)NCCC(=O)NCCSC(=O)[CH]1CS[CH](N1)[CH]1CSC(=N1)c1ccccc1O)O)(C)C)[O-] CPD-12090 cpd23231 MNXM11168 CPD-12091 CPD-12091 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)COP(=O)(OCC([C@H](C(=O)NCCC(=O)NCCSC(=O)[CH]1CS[CH](N1C)[CH]1CSC(=N1)c1ccccc1O)O)(C)C)[O-] CPD-12091 cpd23232 MNXM96186 CPD-12092 CPD-12092 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)COP(=O)(OCC([C@H](C(=O)NCCC(=O)NCCSC(=O)[C@H](CS)[NH3+])O)(C)C)[O-] CPD-12092 cpd23233 MNXM52049 enantio-pyochelin enantio-pyochelin C14H15N2O3S2 324 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]1CS[C@H](N1C)[C@@H]1CSC(=N1)c1ccccc1O NYBZAGXTZXPYND-CWSCBRNRSA-M InChI=1S/C14H16N2O3S2/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19)/p-1/t9-,10+,13-/m0/s1 CPD-12093 cpd23234 MNXM12420 N5-formyl-N5-hydroxy-L-ornithine N5-formyl-N5-hydroxy-L-ornithine C6H12N2O4 176 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CN(CCC[C@@H](C(=O)[O-])[NH3+])O KORLZEIJSHHTDW-YFKPBYRVSA-N InChI=1S/C6H12N2O4/c7-5(6(10)11)2-1-3-8(12)4-9/h4-5,12H,1-3,7H2,(H,10,11)/t5-/m0/s1 CPD-12097 cpd23235 MNXM11549 ferribactin ferribactin C56H92N18O21 1350 ModelSEED 2 1 0 null 0 10000000 10000000 null null null O=CN(CCC[CH](C(=O)N[CH]1CCCCNC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC1=O)CCCN(C=O)O)[CH](O)C)[CH](O)C)NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[C@H]1CCNC(=[NH+]1)[CH](Cc1ccc(cc1)O)NC(=O)CC[CH](C(=O)[O-])[NH3+])CO)CCCNC(=[NH2+])N)CO)O XXKMKYGWXRCAHF-DTIVLPDMSA-P InChI=1S/C56H90N18O21/c1-29(79)43-53(90)61-19-4-3-8-34(46(83)66-37(11-7-23-74(95)28-78)50(87)71-44(30(2)80)54(91)72-43)65-47(84)36(10-6-22-73(94)27-77)68-52(89)40(25-75)69-48(85)35(9-5-20-62-56(58)59)67-51(88)41(26-76)70-49(86)38-18-21-60-45(64-38)39(24-31-12-14-32(81)15-13-31)63-42(82)17-16-33(57)55(92)93/h12-15,27-30,33-41,43-44,75-76,79-81,94-95H,3-11,16-26,57H2,1-2H3,(H,60,64)(H,61,90)(H,63,82)(H,65,84)(H,66,83)(H,67,88)(H,68,89)(H,69,85)(H,70,86)(H,71,87)(H,72,91)(H,92,93)(H4,58,59,62)/p+2/t29?,30?,33?,34?,35?,36?,37?,38-,39?,40?,41?,43?,44?/m1/s1 CPD-12098 cpd23236 MNXM11742 gypenoside XVII gypenoside XVII C48H82O18 946 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@]([C@H]3CC[C@@]4([C@@H]3[C@H](O)C[C@H]3[C@@]4(C)CC[C@@H]4[C@]3(C)CC[C@@H](C4(C)C)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O ZRBFCAALKKNCJG-SJYBZOGZSA-N 77155 InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)37(57)34(54)27(64-43)21-61-41-38(58)35(55)32(52)25(19-49)62-41)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)36(56)33(53)26(20-50)63-42/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,45-,46+,47+,48-/m0/s1 C20736 CPD-12099 cpd23237 MNXM11674 ginsenoside F2 ginsenoside F2 C42H72O13 784 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O SWIROVJVGRGSPO-JBVRGBGGSA-N HMDB39545 77145 InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 C20779 CPD-12100 cpd23238 MNXM19786 N5-acetyl-N5-hydroxy-L-ornithine N5-acetyl-N5-hydroxy-L-ornithine C7H14N2O4 190 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+][C@H](C(=O)[O-])CCCN(C(=O)C)O LUZHSHCYVQASCO-LURJTMIESA-N InChI=1S/C7H14N2O4/c1-5(10)9(13)4-2-3-6(8)7(11)12/h6,13H,2-4,8H2,1H3,(H,11,12)/t6-/m0/s1 CPD-12101 cpd23239 MNXM100970 20(S)-ginsenoside Rg3 20(S)-ginsenoside Rg3 C42H72O13 784 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O RWXIFXNRCLMQCD-JBVRGBGGSA-N HMDB39546 67991 InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 C20778 CPD-12102 cpd23240 MNXM18064 ginsenoside Rh2 ginsenoside Rh2 C36H62O8 622 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O CKUVNOCSBYYHIS-IRFFNABBSA-N 77147 InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1 CPD-12104 cpd23241 MNXM11169 CPD-12106 CPD-12106 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-12106 cpd23242 MNXM16870 CPD-12107 CPD-12107 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-12107 cpd23243 MNXM16871 CPD-12109 CPD-12109 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-12109 cpd23244 MNXM14761 4-coumarinol 4-coumarinol C9H6O3 162 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc(=O)c2c(o1)cccc2 VXIXUWQIVKSKSA-UHFFFAOYSA-M 40070;77858 InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H/p-1 C20414 CPD-12111 cpd23245 MNXM1629 2-hydroxybenzoyl-CoA 2-hydroxybenzoyl-CoA C28H36N7O18P3S 887 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)c1ccccc1O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O YTKKDFTVSNSVEE-TYHXJLICSA-J 159557 32587;67148 InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1 C20394 CPD-12112 cpd23246 MNXM484504 3-oxomelilotoyl-CoA 3-oxomelilotoyl-CoA C30H38N7O19P3S 929 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)CC(=O)c1ccccc1O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O KPFCZRFJEMLQFE-UHFFFAOYSA-J InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)11-18(39)16-5-3-4-6-17(16)38)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,14-15,19,23-25,29,38,42-43H,7-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4 CPD-12113 cpd23247 MNXM10113 cis-enol-3-oxomelilotoyl-CoA cis-enol-3-oxomelilotoyl-CoA C30H40N7O19P3S 931 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)CC(=O)c1ccccc1O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O YNTFGDNOCMJFAF-UHFFFAOYSA-J InChI=1S/C30H44N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)11-18(39)16-5-3-4-6-17(16)38)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,14-15,19,21,23-25,29,38,41-43H,7-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4 CPD-12114 cpd23248 MNXM8527 DMKH2-6 DMKH2-6 C40H56O2 568 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/Cc1cc(O)c2c(c1O)cccc2)/C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C UFAXPZAZHZPELJ-ROTSUDQPSA-N 84539 InChI=1S/C40H56O2/c1-30(2)15-10-16-31(3)17-11-18-32(4)19-12-20-33(5)21-13-22-34(6)23-14-24-35(7)27-28-36-29-39(41)37-25-8-9-26-38(37)40(36)42/h8-9,15,17,19,21,23,25-27,29,41-42H,10-14,16,18,20,22,24,28H2,1-7H3/b31-17+,32-19+,33-21+,34-23+,35-27+ CPD-12116 cpd23249 MNXM8528 DMKH2-7 DMKH2-7 C45H64O2 636 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/Cc1cc(O)c2c(c1O)cccc2)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C UFZDIMBXTVRBDS-SSQLMYNASA-N 64806 InChI=1S/C45H64O2/c1-34(2)17-11-18-35(3)19-12-20-36(4)21-13-22-37(5)23-14-24-38(6)25-15-26-39(7)27-16-28-40(8)31-32-41-33-44(46)42-29-9-10-30-43(42)45(41)47/h9-10,17,19,21,23,25,27,29-31,33,46-47H,11-16,18,20,22,24,26,28,32H2,1-8H3/b35-19+,36-21+,37-23+,38-25+,39-27+,40-31+ CPD-12117 cpd23250 MNXM8529 DMKH2-9 DMKH2-9 C55H80O2 772 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/Cc1cc(O)c2c(c1O)cccc2)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C WJUVWMHFGHNQJZ-RNFPTGGASA-N 84542 InChI=1S/C55H80O2/c1-42(2)21-13-22-43(3)23-14-24-44(4)25-15-26-45(5)27-16-28-46(6)29-17-30-47(7)31-18-32-48(8)33-19-34-49(9)35-20-36-50(10)39-40-51-41-54(56)52-37-11-12-38-53(52)55(51)57/h11-12,21,23,25,27,29,31,33,35,37-39,41,56-57H,13-20,22,24,26,28,30,32,34,36,40H2,1-10H3/b43-23+,44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-39+ CPD-12118 cpd23251 MNXM8523 DMKH2-10 DMKH2-10 C60H88O2 840 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/Cc1cc(O)c2c(c1O)cccc2)/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C FNBTZSJWSSLPPL-ALCXCGRTSA-N 84546 InChI=1S/C60H88O2/c1-46(2)23-14-24-47(3)25-15-26-48(4)27-16-28-49(5)29-17-30-50(6)31-18-32-51(7)33-19-34-52(8)35-20-36-53(9)37-21-38-54(10)39-22-40-55(11)43-44-56-45-59(61)57-41-12-13-42-58(57)60(56)62/h12-13,23,25,27,29,31,33,35,37,39,41-43,45,61-62H,14-22,24,26,28,30,32,34,36,38,40,44H2,1-11H3/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-43+ CPD-12119 cpd23252 MNXM8524 DMKH2-11 DMKH2-11 C65H96O2 908 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/Cc1cc(O)c2c(c1O)cccc2)/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C WVRZWRAIHITKPI-SOKMHQJSSA-N 84548 InChI=1S/C65H96O2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)47-48-61-49-64(66)62-45-13-14-46-63(62)65(61)67/h13-14,25,27,29,31,33,35,37,39,41,43,45-47,49,66-67H,15-24,26,28,30,32,34,36,38,40,42,44,48H2,1-12H3/b51-27+,52-29+,53-31+,54-33+,55-35+,56-37+,57-39+,58-41+,59-43+,60-47+ CPD-12120 cpd23253 MNXM8525 demethylmenaquinol-12 demethylmenaquinol-12 C70H104O2 976 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/Cc1cc(O)c2c(c1O)cccc2)/C)/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C NKCMHMXWLADGOV-RVHIBIGXSA-N 84551 InChI=1S/C70H104O2/c1-54(2)27-16-28-55(3)29-17-30-56(4)31-18-32-57(5)33-19-34-58(6)35-20-36-59(7)37-21-38-60(8)39-22-40-61(9)41-23-42-62(10)43-24-44-63(11)45-25-46-64(12)47-26-48-65(13)51-52-66-53-69(71)67-49-14-15-50-68(67)70(66)72/h14-15,27,29,31,33,35,37,39,41,43,45,47,49-51,53,71-72H,16-26,28,30,32,34,36,38,40,42,44,46,48,52H2,1-13H3/b55-29+,56-31+,57-33+,58-35+,59-37+,60-39+,61-41+,62-43+,63-45+,64-47+,65-51+ CPD-12121 cpd23254 MNXM8526 DMKH2-13 DMKH2-13 C75H112O2 1044 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/Cc1cc(O)c2c(c1O)cccc2)/C)/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C HPJVTYODWHYFMV-ZNWIKROFSA-N 84553 InChI=1S/C75H112O2/c1-58(2)29-17-30-59(3)31-18-32-60(4)33-19-34-61(5)35-20-36-62(6)37-21-38-63(7)39-22-40-64(8)41-23-42-65(9)43-24-44-66(10)45-25-46-67(11)47-26-48-68(12)49-27-50-69(13)51-28-52-70(14)55-56-71-57-74(76)72-53-15-16-54-73(72)75(71)77/h15-16,29,31,33,35,37,39,41,43,45,47,49,51,53-55,57,76-77H,17-28,30,32,34,36,38,40,42,44,46,48,50,52,56H2,1-14H3/b59-31+,60-33+,61-35+,62-37+,63-39+,64-41+,65-43+,66-45+,67-47+,68-49+,69-51+,70-55+ CPD-12122 cpd23255 MNXM12233 MKH2-7 MKH2-7 C46H66O2 650 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/Cc1c(C)c(O)c2c(c1O)cccc2)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C VFGNPJRRTKMYKN-LJWNYQGCSA-N 64834 InChI=1S/C46H66O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32,47-48H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+ mql7 CPD-12125 cpd23256 MNXM12234 MKH2-9 MKH2-9 C56H82O2 786 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/Cc1c(C)c(O)c2c(c1O)cccc2)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C KNWZIPKBOGOFFC-UVZVDVBNSA-N 84541 InChI=1S/C56H82O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,36,38-40,57-58H,14-21,23,25,27,29,31,33,35,37,41H2,1-11H3/b43-24+,44-26+,45-28+,46-30+,47-32+,48-34+,49-36+,50-40+ CPD-12126 cpd23257 MNXM12229 MKH2-10 MKH2-10 C61H90O2 854 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/Cc1c(C)c(O)c2c(c1O)cccc2)/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C WLKIROMWGYXJMA-UQUNHUMXSA-N 84544 InChI=1S/C61H90O2/c1-46(2)24-15-25-47(3)26-16-27-48(4)28-17-29-49(5)30-18-31-50(6)32-19-33-51(7)34-20-35-52(8)36-21-37-53(9)38-22-39-54(10)40-23-41-55(11)44-45-57-56(12)60(62)58-42-13-14-43-59(58)61(57)63/h13-14,24,26,28,30,32,34,36,38,40,42-44,62-63H,15-23,25,27,29,31,33,35,37,39,41,45H2,1-12H3/b47-26+,48-28+,49-30+,50-32+,51-34+,52-36+,53-38+,54-40+,55-44+ CPD-12127 cpd23258 MNXM12230 MKH2-11 MKH2-11 C66H98O2 922 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/Cc1c(C)c(O)c2c(c1O)cccc2)/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C ZXHQKRGMWKZWGN-RYZSZPJESA-N 84547 InChI=1S/C66H98O2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)48-49-62-61(13)65(67)63-46-14-15-47-64(63)66(62)68/h14-15,26,28,30,32,34,36,38,40,42,44,46-48,67-68H,16-25,27,29,31,33,35,37,39,41,43,45,49H2,1-13H3/b51-28+,52-30+,53-32+,54-34+,55-36+,56-38+,57-40+,58-42+,59-44+,60-48+ CPD-12128 cpd23259 MNXM12231 MKH2-12 MKH2-12 C71H106O2 990 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/Cc1c(C)c(O)c2c(c1O)cccc2)/C)/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C FWFJGQGPMZXTLM-WPPIEQSHSA-N 84550 InChI=1S/C71H106O2/c1-54(2)28-17-29-55(3)30-18-31-56(4)32-19-33-57(5)34-20-35-58(6)36-21-37-59(7)38-22-39-60(8)40-23-41-61(9)42-24-43-62(10)44-25-45-63(11)46-26-47-64(12)48-27-49-65(13)52-53-67-66(14)70(72)68-50-15-16-51-69(68)71(67)73/h15-16,28,30,32,34,36,38,40,42,44,46,48,50-52,72-73H,17-27,29,31,33,35,37,39,41,43,45,47,49,53H2,1-14H3/b55-30+,56-32+,57-34+,58-36+,59-38+,60-40+,61-42+,62-44+,63-46+,64-48+,65-52+ CPD-12129 cpd23260 MNXM12232 MKH2-13 MKH2-13 C76H114O2 1058 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/Cc1c(C)c(O)c2c(c1O)cccc2)/C)/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C ZLHYYDGAQJJTJL-HWRCDASFSA-N 84552 InChI=1S/C76H114O2/c1-58(2)30-18-31-59(3)32-19-33-60(4)34-20-35-61(5)36-21-37-62(6)38-22-39-63(7)40-23-41-64(8)42-24-43-65(9)44-25-45-66(10)46-26-47-67(11)48-27-49-68(12)50-28-51-69(13)52-29-53-70(14)56-57-72-71(15)75(77)73-54-16-17-55-74(73)76(72)78/h16-17,30,32,34,36,38,40,42,44,46,48,50,52,54-56,77-78H,18-29,31,33,35,37,39,41,43,45,47,49,51,53,57H2,1-15H3/b59-32+,60-34+,61-36+,62-38+,63-40+,64-42+,65-44+,66-46+,67-48+,68-50+,69-52+,70-56+ CPD-12130 cpd23261 MNXM31762 (S)-4-amino-4,5-dihydro-2-thiophenecarboxylate (S)-4-amino-4,5-dihydro-2-thiophenecarboxylate C5H7NO2S 145 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C1=C[C@@H](CS1)[NH3+] UPSMRUXNZUWKMB-VKHMYHEASA-N InChI=1S/C5H7NO2S/c6-3-1-4(5(7)8)9-2-3/h1,3H,2,6H2,(H,7,8)/t3-/m0/s1 CPD-12132 cpd23262 MNXM482613 3-(4-5-dimethyl-2-thiazolyl)-2,5-diphenyl-2H-tetrazolium bromide 3-(4-5-dimethyl-2-thiazolyl)-2,5-diphenyl-2H-tetrazolium bromide C18H16N5S 334 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Cc1sc(nc1C)[n+]1nc(nn1c1ccccc1)c1ccccc1 InChI=1S/C18H16N5S/c1-13-14(2)24-18(19-13)23-21-17(15-9-5-3-6-10-15)20-22(23)16-11-7-4-8-12-16/h3-12H,1-2H3/q+1/CRV:23+1 cpd23263 MNXM8051 2-amino-4-[5-(2-amino-2-carboxylatoethyl)-2-hydroxyphenyl]pentanedioate 2-amino-4-[5-(2-amino-2-carboxylatoethyl)-2-hydroxyphenyl]pentanedioate C14H17N2O7 326 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [NH3+][CH](C(=O)[O-])C[CH](c1cc(ccc1O)C[CH](C(=O)[O-])[NH3+])C(=O)[O-] UEPMVCTWIQPSTP-UHFFFAOYSA-M InChI=1S/C14H18N2O7/c15-9(13(20)21)4-6-1-2-11(17)7(3-6)8(12(18)19)5-10(16)14(22)23/h1-3,8-10,17H,4-5,15-16H2,(H,18,19)(H,20,21)(H,22,23)/p-1 CPD-12135 cpd23264 MNXM114439 2-amino-4-[3-(2-amino-2-carboxylatoethyl)-6-oxocyclohexa-1,4-dien-1-yl]pentanedioate 2-amino-4-[3-(2-amino-2-carboxylatoethyl)-6-oxocyclohexa-1,4-dien-1-yl]pentanedioate C14H17N2O7 326 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [NH3+][CH](C(=O)[O-])C[CH](C1=C[CH](C=CC1=O)C[CH](C(=O)[O-])[NH3+])C(=O)[O-] RYBKCROHRDEYCF-UHFFFAOYSA-M InChI=1S/C14H18N2O7/c15-9(13(20)21)4-6-1-2-11(17)7(3-6)8(12(18)19)5-10(16)14(22)23/h1-3,6,8-10H,4-5,15-16H2,(H,18,19)(H,20,21)(H,22,23)/p-1 CPD-12136 cpd23265 MNXM10356 6-(2-amino-2-carboxylatoethyl)-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylate 6-(2-amino-2-carboxylatoethyl)-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylate C14H14N2O6 308 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [NH3+][CH](C(=O)[O-])Cc1ccc2c(c1)[CH](C[CH](N2)C(=O)[O-])C(=O)[O-] QBBGWMASRQJPHL-UHFFFAOYSA-L InChI=1S/C14H16N2O6/c15-9(13(19)20)4-6-1-2-10-7(3-6)8(12(17)18)5-11(16-10)14(21)22/h1-3,8-9,11,16H,4-5,15H2,(H,17,18)(H,19,20)(H,21,22)/p-2 CPD-12137 cpd23266 MNXM8188 3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylate 3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylate C14H13N2O8 339 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](Cc1cc2[CH](C[CH](Nc2c(c1O)O)C(=O)[O-])C(=O)[O-])[NH3+] ARIITYRKDPOGKE-UHFFFAOYSA-L InChI=1S/C14H16N2O8/c15-7(13(21)22)2-4-1-5-6(12(19)20)3-8(14(23)24)16-9(5)11(18)10(4)17/h1,6-8,10,16-17H,2-3,15H2,(H,19,20)(H,21,22)(H,23,24)/p-2 CPD-12138 cpd23267 MNXM14349 2-propenyl-thiohydroximate-O-sulfate 2-propenyl-thiohydroximate-O-sulfate C4H5NO4S2 197 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C=CC/C(=N\OS(=O)(=O)[O-])/[S-] InChI=1S/C4H7NO4S2/c1-2-3-4(10)5-9-11(6,7)8/h2H,1,3H2,(H,5,10)(H,6,7,8)/CRV:11.6 CPD-12139 cpd23268 MNXM483684 3-butenyl-thiohydroximate-O-sulfate 3-butenyl-thiohydroximate-O-sulfate C5H7NO4S2 211 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C=CCC/C(=N\OS(=O)(=O)[O-])/[S-] InChI=1S/C5H9NO4S2/c1-2-3-4-5(11)6-10-12(7,8)9/h2H,1,3-4H2,(H,6,11)(H,7,8,9)/CRV:12.6 cpd23269 MNXM530955 LTQ LTQ null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][CH](C(=O)*)CCCCNC1=CC(=O)C(=O)C=C1C[C@@H](C(=O)*)[NH2+]* cpd23270 MNXM88243 TTQ TTQ null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[C@H](C(=O)*)Cc1c[nH]c2c1C(=CC(=O)C2=O)c1[nH]c2c(c1C[C@@H](C(=O)*)[NH2+]*)cccc2 20251 CPD-12145 cpd23271 MNXM47634 copper-complexed cysteinyltyrosyl radical copper-complexed cysteinyltyrosyl radical null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[C@H](C(=O)*)CSc1cc(ccc1[O])C[C@@H](C(=O)*)[NH2+]* CPD-12146 cpd23272 MNXM3916 arseno-mycothiol arseno-mycothiol C17H30AsN2O15S 610 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)[C@@H](NC(=O)C)CS[As](=O)(O)[O-] UFFVRAZTLALLGR-FQBKTPCVSA-L 59651;59653;59655 InChI=1S/C17H31AsN2O15S/c1-4(22)19-5(3-36-18(31,32)33)16(30)20-7-9(24)8(23)6(2-21)34-17(7)35-15-13(28)11(26)10(25)12(27)14(15)29/h5-15,17,21,23-29H,2-3H2,1H3,(H,19,22)(H,20,30)(H2,31,32,33)/p-2/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1 CPD-12152 cpd23273 MNXM34489 2,4,6-trinitrobenzene sulfonate 2,4,6-trinitrobenzene sulfonate C6H2N3O9S 293 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=N(=O)c1cc(cc(c1S(=O)(=O)[O-])N(=O)=O)N(=O)=O NHJVRSWLHSJWIN-UHFFFAOYSA-M 53063 InChI=1S/C6H3N3O9S/c10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h1-2H,(H,16,17,18)/p-1 CPD-12153 cpd23274 MNXM8080 26,27-dehydrozymosterol 26,27-dehydrozymosterol C27H42O 382 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@]2([C@H](C1)CCC1=C2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC=C1CC1)C)C)C PARCYOHVCUKSCA-UHFFFAOYSA-N InChI=1S/C27H42O/c1-18(5-4-6-19-7-8-19)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,2)25(22)14-16-27(23,24)3/h6,18,20-21,23-24,28H,4-5,7-17H2,1-3H3 CPD-12159 cpd23275 MNXM481836 24-alkyl sterol 1 24-alkyl sterol 1 C28H44O 396 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1CCC2([CH](C1)CCC1=C2CCC2([CH]1CC[CH]2[CH](C/C=C/CC(=C)C)C)C)C VBNWAWCGTCKMJY-VOTSOKGWSA-N InChI=1S/C28H44O/c1-19(2)8-6-7-9-20(3)24-12-13-25-23-11-10-21-18-22(29)14-16-27(21,4)26(23)15-17-28(24,25)5/h6-7,20-22,24-25,29H,1,8-18H2,2-5H3/b7-6+ cpd23276 MNXM481837 24-alkyl sterol 2 24-alkyl sterol 2 C28H46O2 414 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1CCC2([CH](C1)CCC1=C2CCC2([CH]1CC[CH]2[CH](CC[CH](CC(=C)C)O)C)C)C YBLHASCZKLAOQF-UHFFFAOYSA-N InChI=1S/C28H46O2/c1-18(2)16-21(29)8-6-19(3)24-10-11-25-23-9-7-20-17-22(30)12-14-27(20,4)26(23)13-15-28(24,25)5/h19-22,24-25,29-30H,1,6-17H2,2-5H3 cpd23277 MNXM481838 24-alkyl sterol 3 24-alkyl sterol 3 C28H46O2 414 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC/C(=C/CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C)/CO VEQLCAQNWTZKGV-ZBKNUEDVSA-N InChI=1S/C28H46O2/c1-5-20(18-29)8-6-7-19(2)24-11-12-25-23-10-9-21-17-22(30)13-15-27(21,3)26(23)14-16-28(24,25)4/h8,19,21-22,24-25,29-30H,5-7,9-18H2,1-4H3/b20-8- cpd23278 MNXM35007 2-deoxy-alpha-D-ribose 5-phosphate 2-deoxy-alpha-D-ribose 5-phosphate C5H9O7P 214 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@H](O[C@@H]1COP(=O)([O-])[O-])O KKZFLSZAWCYPOC-LMVFSUKVSA-L HMDB59654 44551 InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+,5-/m0/s1 CPD-12166 cpd23279 MNXM8836 lesquerolate lesquerolate C20H37O3 326 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCC[C@H](C/C=C\CCCCCCCCCC(=O)[O-])O OONXYOAWMIVMCI-KWRJMZDGSA-M InChI=1S/C20H38O3/c1-2-3-4-13-16-19(21)17-14-11-9-7-5-6-8-10-12-15-18-20(22)23/h11,14,19,21H,2-10,12-13,15-18H2,1H3,(H,22,23)/p-1/b14-11-/t19-/m1/s1 CPD-12170 cpd23280 MNXM723171 (S)-3-Hydroxy-2-methylpropionyl-CoA (S)-3-Hydroxy-2-methylpropionyl-CoA C25H38N7O18P3S 853 ModelSEED -4 1 0 null 0 10000000 10000000 null null null OC[C@@H](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C WWEOGFZEFHPUAM-XGVFZYDCSA-J InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,14-,17-,18-,19+,23-/m1/s1 CPD-12174 cpd23281 MNXM723173 (S)-3-Hydroxyisobutyric acid (S)-3-Hydroxyisobutyric acid C4H7O3 104 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](CO)C DBXBTMSZEOQQDU-GSVOUGTGSA-M InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m1/s1 cpd23282 MNXM305 CPD-12179 CPD-12179 C4H5O3 102 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C[CH](C(=O)[O-])C VOKUMXABRRXHAR-UHFFFAOYSA-M HMDB01172 30004 16256;11609;11610;1193;19682;57700 InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/p-1 C00349 2mop CPD-12179 cpd23283 MNXM63964 N-phenylbutanimide N-phenylbutanimide C10H9NO2 175 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CCC(=O)N1c1ccccc1 ZTUKZULGOCFJET-UHFFFAOYSA-N InChI=1S/C10H9NO2/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8/h1-5H,6-7H2 CPD-12182 cpd23284 MNXM43284 L-balenine L-balenine C10H17N4O3 240 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](NC(=O)CC[NH3+])Cc1cn(cn1)C SLRNWACWRVGMKD-QMMMGPOBSA-N HMDB05769 InChI=1S/C10H16N4O3/c1-14-5-7(12-6-14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 CPD-12186 cpd23285 MNXM10753 auricolate auricolate C22H39O3 352 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC/C=C\CC[CH](C/C(=C(\CCCCCCCCCC(=O)[O-])/C)/C)O XTJZWXWDOCJQTN-DTHJDAIJSA-M InChI=1S/C22H40O3/c1-4-5-6-13-16-21(23)18-20(3)19(2)15-12-10-8-7-9-11-14-17-22(24)25/h5-6,21,23H,4,7-18H2,1-3H3,(H,24,25)/p-1/b6-5-,20-19- CPD-12191 cpd23286 MNXM11336 densipolate densipolate C18H31O3 296 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC/C=C\CC[C@H](C/C=C\CCCCCCCC(=O)[O-])O OKIDIWHWTIMACU-MNEPGTOVSA-M InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h3-4,9,12,17,19H,2,5-8,10-11,13-16H2,1H3,(H,20,21)/p-1/b4-3-,12-9-/t17-/m1/s1 CPD-12192 cpd23287 MNXM482744 3-(4-hydroxyphenyl)-3-hydroxy-propanoyl-CoA 3-(4-hydroxyphenyl)-3-hydroxy-propanoyl-CoA C30H40N7O19P3S 931 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)C[C@@H](c1ccc(cc1)O)O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O VDDFXUMTXCQMFM-UHFFFAOYSA-J InChI=1S/C30H44N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)11-18(39)16-3-5-17(38)6-4-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,14-15,18-19,23-25,29,38-39,42-43H,7-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4 cpd23288 MNXM482745 3-(4-hydroxyphenyl)-3-keto-propanoyl-CoA 3-(4-hydroxyphenyl)-3-keto-propanoyl-CoA C30H38N7O19P3S 929 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)CC(=O)c1ccc(cc1)O)CCNC(=O)[CH](C(COP(=O)(OP(=O)(OC[CH]1O[CH]([CH]([CH]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O OVQOJJJXNYHOPR-UHFFFAOYSA-J InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)11-18(39)16-3-5-17(38)6-4-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,14-15,19,23-25,29,38,42-43H,7-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4 cpd23289 MNXM8301 2-hydroxy-9-phenyl-phenalen-1-one 2-hydroxy-9-phenyl-phenalen-1-one C19H12O2 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1Cc2cccc3c2c(C1=O)c(cc3)c1ccccc1 ACJJXELQAJQSLK-UHFFFAOYSA-N HMDB33935 InChI=1S/C19H12O2/c20-16-11-14-8-4-7-13-9-10-15(12-5-2-1-3-6-12)18(17(13)14)19(16)21/h1-11,20H CPD-12201 cpd23290 MNXM7998 1-phenyl-7-(3,4-dihydroxyphenyl)-hepta-1,3-dien-5-one 1-phenyl-7-(3,4-dihydroxyphenyl)-hepta-1,3-dien-5-one C19H18O3 294 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(CCc1ccc(c(c1)O)O)/C=C/C=C/c1ccccc1 NDNXUPPJUCZTKB-KBXRYBNXSA-N InChI=1S/C19H18O3/c20-17(9-5-4-8-15-6-2-1-3-7-15)12-10-16-11-13-18(21)19(22)14-16/h1-9,11,13-14,21-22H,10,12H2/b8-4+,9-5+ CPD-12202 cpd23291 MNXM12071 1H-phenalen-1-one, 2,6-dihydroxy-9-phenyl- 1H-phenalen-1-one, 2,6-dihydroxy-9-phenyl- C19H12O3 288 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc2C=CC(=O)c3c2c(c1O)c(cc3)c1ccccc1 PLZOCIOZMOKLDX-UHFFFAOYSA-N InChI=1S/C19H12O3/c20-15-9-6-12-10-16(21)19(22)18-13(7-8-14(15)17(12)18)11-4-2-1-3-5-11/h1-10,21-22H CPD-12203 cpd23292 MNXM10161 4-[(4E,6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]cyclohexa-3,5-diene-1,2-dione 4-[(4E,6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]cyclohexa-3,5-diene-1,2-dione C19H16O3 292 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(CCC1=CC(=O)C(=O)C=C1)/C=C/C=C/c1ccccc1 ACTWFMHQVJBPRM-KBXRYBNXSA-N InChI=1S/C19H16O3/c20-17(9-5-4-8-15-6-2-1-3-7-15)12-10-16-11-13-18(21)19(22)14-16/h1-9,11,13-14H,10,12H2/b8-4+,9-5+ CPD-12204 cpd23293 MNXM9425 (4E,6E)-1-(4-hydroxyphenyl)-7-phenylhepta-4,6-dien-3-one (4E,6E)-1-(4-hydroxyphenyl)-7-phenylhepta-4,6-dien-3-one C19H18O2 278 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(CCc1ccc(cc1)O)/C=C/C=C/c1ccccc1 GIXGHUAQPPUMRA-KBXRYBNXSA-N InChI=1S/C19H18O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-9,11-12,14-15,21H,10,13H2/b8-4+,9-5+ CPD-12205 cpd23294 MNXM9384 (1E,6E)-1-(4-hydroxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione (1E,6E)-1-(4-hydroxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione C19H16O3 292 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(CC(=O)/C=C/c1ccccc1)/C=C/c1ccc(cc1)O WMRNQEQFTDTOLL-QHKWOANTSA-N InChI=1S/C19H16O3/c20-17-10-6-16(7-11-17)9-13-19(22)14-18(21)12-8-15-4-2-1-3-5-15/h1-13,20H,14H2/b12-8+,13-9+ CPD-12207 cpd23295 MNXM12561 (4E)-5-(4-hydroxyphenyl)-3-oxopent-4-enoic acid (4E)-5-(4-hydroxyphenyl)-3-oxopent-4-enoic acid C11H9O4 206 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(CC(=O)[O-])/C=C/c1ccc(cc1)O VKCHGHDJFMXENE-ZZXKWVIFSA-M InChI=1S/C11H10O4/c12-9-4-1-8(2-5-9)3-6-10(13)7-11(14)15/h1-6,12H,7H2,(H,14,15)/p-1/b6-3+ CPD-12208 cpd23296 MNXM19309 1H-Phenalen-1-one, 2-methoxy-9-phenyl- 1H-Phenalen-1-one, 2-methoxy-9-phenyl- C20H14O2 286 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC1=Cc2cccc3c2c(C1=O)c(cc3)c1ccccc1 NXRGWQRQXPUQSX-UHFFFAOYSA-N HMDB30840 InChI=1S/C20H14O2/c1-22-17-12-15-9-5-8-14-10-11-16(13-6-3-2-4-7-13)19(18(14)15)20(17)21/h2-12H,1H3 CPD-12209 cpd23297 MNXM41853 aminoguanidine aminoguanidine CH7N4 74 ModelSEED 1 1 0 null 0 10000000 10000000 null null null NNC(=[NH2+])N HAMNKKUPIHEESI-UHFFFAOYSA-O 40618;475161 InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)/p+1 CPD-12210 cpd23298 MNXM11160 coumaryl acetate coumaryl acetate C11H12O3 192 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)OC/C=C/c1ccc(cc1)O UUEPXFWSBUIUAZ-NSCUHMNNSA-N 73346 InChI=1S/C11H12O3/c1-9(12)14-8-2-3-10-4-6-11(13)7-5-10/h2-7,13H,8H2,1H3/b3-2+ C20465 CPD-12215 cpd23299 MNXM20421 2-phenylethyl benzoate 2-phenylethyl benzoate C15H14O2 226 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(c1ccccc1)OCCc1ccccc1 OSORMYZMWHVFOZ-UHFFFAOYSA-N HMDB33946 InChI=1S/C15H14O2/c16-15(14-9-5-2-6-10-14)17-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2 CPD-12217 cpd23300 MNXM10011 3-hydroxy-3-phenyl propionic acid 3-hydroxy-3-phenyl propionic acid C9H9O3 166 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[CH](c1ccccc1)CC(=O)[O-] AYOLELPCNDVZKZ-UHFFFAOYSA-M 19929;63469 InChI=1S/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1 CPD-12218 cpd23301 MNXM36603 3-methoxybenzoate 3-methoxybenzoate C8H7O3 152 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1cccc(c1)C(=O)[O-] XHQZJYCNDZAGLW-UHFFFAOYSA-M HMDB32606 88458 InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)/p-1 CPD-12220 cpd23302 MNXM13285 alpha-fenchene alpha-fenchene C10H16 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C1C[CH]2C([CH]1CC2)(C)C XCPQUQHBVVXMRQ-UHFFFAOYSA-N HMDB35625 89044 InChI=1S/C10H16/c1-7-6-8-4-5-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3 CPD-12222 cpd23303 MNXM13293 beta-fenchene beta-fenchene C12H20 164 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C1[CH]2C[CH](C1(C)C)C(C2)(C)C CJJCDFKNRQRNMW-UHFFFAOYSA-N InChI=1S/C12H20/c1-8-9-6-10(12(8,4)5)11(2,3)7-9/h9-10H,1,6-7H2,2-5H3 CPD-12223 cpd23304 MNXM22493 alpha-fenchocamphorone alpha-fenchocamphorone C9H14O 138 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C[CH]2C([CH]1CC2)(C)C DOCLMTQMWGMALI-UHFFFAOYSA-N InChI=1S/C9H14O/c1-9(2)6-3-4-7(9)8(10)5-6/h6-7H,3-5H2,1-2H3 CPD-12224 cpd23305 MNXM22509 beta-fenchocamphorone beta-fenchocamphorone C11H18O 166 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1[CH]2C[CH](C1(C)C)C(C2)(C)C SGMAIFOCTCLBCB-UHFFFAOYSA-N InChI=1S/C11H18O/c1-10(2)6-7-5-8(10)11(3,4)9(7)12/h7-8H,5-6H2,1-4H3 CPD-12225 cpd23306 MNXM89512 alpha-terpinyl cation alpha-terpinyl cation C10H17 137 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC1=CC[C@H](CC1)[C+](C)C InChI=1S/C10H17/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,5-7H2,1-3H3/q+1/t10-/m1/s1/CRV:8+1 CPD-12228 cpd23307 MNXM587420 N-acetylglucosamine--N-acetylmuramoyl-(tetrapeptide) diphospho-undecaprenol dimer with D,D cross-link (S. aureus) N-acetylglucosamine--N-acetylmuramoyl-(tetrapeptide) diphospho-undecaprenol dimer with D,D cross-link (S. aureus) C239H388N52O94P2 5552 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCCC[C@@H]1NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3NC(=O)C)O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3NC(=O)C)O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](O[C@H]3[C@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5[C@@H]([C@@H](O[C@@H](C(=O)N[C@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H](NC1=O)C)C(=O)N[C@H](C(=O)[O-])C)C(=O)N)C)C)[C@H](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)[C@@H](CO)O5)NC(=O)C)[C@H](O)[C@H]4NC(=O)C)CO)[C@@H](CO)O[C@@H]([C@@H]3NC(=O)C)O)C)C)C(=O)N)CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)N[C@H](C(=O)[O-])C)C(=O)N)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)[C@@H](CO)O[C@@H]([C@@H]2NC(=O)C)OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])C(=O)N CPYBFCKZOJOYOB-NQHWDTBBSA-D InChI=1S/C239H390N52O94P2/c1-117(2)51-41-52-118(3)53-42-54-119(4)55-43-56-120(5)57-44-58-121(6)59-45-60-122(7)61-46-62-123(8)63-47-64-124(9)65-48-66-125(10)67-49-68-126(11)69-50-70-127(12)83-88-365-386(361,362)385-387(363,364)384-239-195(283-147(32)307)211-207(163(116-299)377-239)383-236-191(279-143(28)303)201(337)203(159(112-295)374-236)379-238-194(282-146(31)306)210(206(162(115-298)376-238)382-234-189(277-141(26)301)199(335)197(333)157(110-293)372-234)368-138(23)224(350)270-132(17)220(346)291-151(215(245)341)78-82-167(311)287-155(229(355)275-135(20)231(358)359)74-36-40-87-249-173(317)94-254-178(322)99-260-182(326)103-262-184(328)105-264-186(330)107-266-216(342)128(13)272-226(352)152(71-33-37-84-246-170(314)91-252-176(320)97-258-180(324)101-256-174(318)95-250-168(312)89-240)284-164(308)79-75-148(212(242)338)288-218(344)130(15)268-222(348)136(21)366-208-192(280-144(29)304)232(360)370-160(113-296)204(208)380-235-190(278-142(27)302)200(336)202(158(111-294)373-235)378-237-193(281-145(30)305)209(205(161(114-297)375-237)381-233-188(276-140(25)300)198(334)196(332)156(109-292)371-233)367-137(22)223(349)269-131(16)219(345)290-150(214(244)340)77-81-166(310)286-154(228(354)274-134(19)230(356)357)73-35-39-86-248-172(316)93-255-179(323)100-261-183(327)104-263-185(329)106-265-187(331)108-267-217(343)129(14)273-227(353)153(285-165(309)80-76-149(213(243)339)289-221(347)133(18)271-225(351)139(24)369-211)72-34-38-85-247-171(315)92-253-177(321)98-259-181(325)102-257-175(319)96-251-169(313)90-241/h51,53,55,57,59,61,63,65,67,69,83,128-139,148-163,188-211,232-239,292-299,332-337,360H,33-50,52,54,56,58,60,62,64,66,68,70-82,84-116,240-241H2,1-32H3,(H2,242,338)(H2,243,339)(H2,244,340)(H2,245,341)(H,246,314)(H,247,315)(H,248,316)(H,249,317)(H,250,312)(H,251,313)(H,252,320)(H,253,321)(H,254,322)(H,255,323)(H,256,318)(H,257,319)(H,258,324)(H,259,325)(H,260,326)(H,261,327)(H,262,328)(H,263,329)(H,264,330)(H,265,331)(H,266,342)(H,267,343)(H,268,348)(H,269,349)(H,270,350)(H,271,351)(H,272,352)(H,273,353)(H,274,354)(H,275,355)(H,276,300)(H,277,301)(H,278,302)(H,279,303)(H,280,304)(H,281,305)(H,282,306)(H,283,307)(H,284,308)(H,285,309)(H,286,310)(H,287,311)(H,288,344)(H,289,347)(H,290,345)(H,291,346)(H,356,357)(H,358,359)(H,361,362)(H,363,364)/p-10/b118-53+,119-55+,120-57-,121-59-,122-61-,123-63-,124-65-,125-67-,126-69-,127-83-/t128-,129-,130-,131-,132-,133-,134-,135-,136+,137+,138+,139+,148+,149+,150+,151+,152-,153-,154-,155-,156+,157+,158+,159+,160+,161+,162+,163+,188+,189+,190+,191+,192+,193+,194+,195+,196+,197+,198+,199+,200+,201+,202+,203+,204+,205+,206+,207+,208+,209+,210+,211+,232-,233+,234+,235+,236+,237+,238+,239+/m0/s1 cpd23308 MNXM490878 [N-acetylglucosamine-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine]2 diphospho-undecaprenyl [N-acetylglucosamine-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine]2 diphospho-undecaprenyl C135H214N16O49P2 2910 ModelSEED -6 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCC[C@H](C(=O)[O-])N)C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCC[C@H](C(=O)[O-])N)C)C)NC(=O)C YCEYFMFATQTSRQ-FDYGMLDQSA-E InChI=1S/C135H220N16O49P2/c1-71(2)37-25-38-72(3)39-26-40-73(4)41-27-42-74(5)43-28-44-75(6)45-29-46-76(7)47-30-48-77(8)49-31-50-78(9)51-32-52-79(10)53-33-54-80(11)55-34-56-81(12)65-66-189-201(185,186)200-202(187,188)199-135-109(147-93(24)159)117(191-89(20)123(170)139-85(16)121(168)151-99(131(183)184)62-64-105(161)149-97(60-36-58-95(137)129(179)180)125(172)141-83(14)119(166)143-87(18)127(175)176)115(103(70-155)195-135)198-133-107(145-91(22)157)112(164)113(101(68-153)193-133)196-134-108(146-92(23)158)116(114(102(69-154)194-134)197-132-106(144-90(21)156)111(163)110(162)100(67-152)192-132)190-88(19)122(169)138-84(15)120(167)150-98(130(181)182)61-63-104(160)148-96(59-35-57-94(136)128(177)178)124(171)140-82(13)118(165)142-86(17)126(173)174/h37,39,41,43,45,47,49,51,53,55,65,82-89,94-103,106-117,132-135,152-155,162-164H,25-36,38,40,42,44,46,48,50,52,54,56-64,66-70,136-137H2,1-24H3,(H,138,169)(H,139,170)(H,140,171)(H,141,172)(H,142,165)(H,143,166)(H,144,156)(H,145,157)(H,146,158)(H,147,159)(H,148,160)(H,149,161)(H,150,167)(H,151,168)(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)/p-9/b72-39+,73-41+,74-43-,75-45-,76-47-,77-49-,78-51-,79-53-,80-55-,81-65-/t82-,83-,84+,85+,86-,87-,88-,89-,94-,95-,96+,97+,98-,99-,100-,101-,102-,103-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,132-,133-,134-,135-/m1/s1 cpd23309 MNXM37401 4-coumaroyl-3-hydroxyagmatine 4-coumaroyl-3-hydroxyagmatine C14H21N4O3 292 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O[CH](CNC(=[NH2+])N)CCNC(=O)/C=C/c1ccc(cc1)O ZOASRUGREWIJSO-ZZXKWVIFSA-O InChI=1S/C14H20N4O3/c15-14(16)18-9-12(20)7-8-17-13(21)6-3-10-1-4-11(19)5-2-10/h1-6,12,19-20H,7-9H2,(H,17,21)(H4,15,16,18)/p+1/b6-3+ CPD-12237 cpd23310 MNXM525904 GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-iGln-L-Lys-(Gly)-D-Ala-D-Ala)-diphosphoundecaprenol GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-iGln-L-Lys-(Gly)-D-Ala-D-Ala)-diphosphoundecaprenol C96H158N10O26P2 1930 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [NH3+]CC(=O)NCCCC[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)CO)OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])C)C VCKYTGCICDTHCU-KYOBFJNISA-L InChI=1S/C96H160N10O26P2/c1-60(2)31-21-32-61(3)33-22-34-62(4)35-23-36-63(5)37-24-38-64(6)39-25-40-65(7)41-26-42-66(8)43-27-44-67(9)45-28-46-68(10)47-29-48-69(11)49-30-50-70(12)54-56-126-133(122,123)132-134(124,125)131-96-84(104-76(18)110)88(87(80(59-108)129-96)130-95-83(103-75(17)109)86(114)85(113)79(58-107)128-95)127-74(16)92(118)100-72(14)91(117)106-77(89(98)115)52-53-81(111)105-78(51-19-20-55-99-82(112)57-97)93(119)101-71(13)90(116)102-73(15)94(120)121/h31,33,35,37,39,41,43,45,47,49,54,71-74,77-80,83-88,95-96,107-108,113-114H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-59,97H2,1-18H3,(H2,98,115)(H,99,112)(H,100,118)(H,101,119)(H,102,116)(H,103,109)(H,104,110)(H,105,111)(H,106,117)(H,120,121)(H,122,123)(H,124,125)/p-2/b61-33+,62-35+,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-54-/t71-,72+,73-,74-,77-,78+,79-,80-,83-,84-,85-,86-,87-,88-,95-,96-/m1/s1 cpd23311 MNXM525905 GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-iGln-L-Lys-(Gly)3-D-Ala-D-Ala)-diphosphoundecaprenol GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-iGln-L-Lys-(Gly)3-D-Ala-D-Ala)-diphosphoundecaprenol C100H164N12O28P2 2044 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [NH3+]CC(=O)NCC(=O)NCC(=O)NCCCC[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)CO)OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])C)C IHRUXPZJMOQNMD-JPRIYWBBSA-I InChI=1S/C100H166N12O28P2/c1-62(2)31-21-32-63(3)33-22-34-64(4)35-23-36-65(5)37-24-38-66(6)39-25-40-67(7)41-26-42-68(8)43-27-44-69(9)45-28-46-70(10)47-29-48-71(11)49-30-50-72(12)54-56-134-141(130,131)140-142(132,133)139-100-88(110-78(18)116)92(91(82(61-114)137-100)138-99-87(109-77(17)115)90(122)89(121)81(60-113)136-99)135-76(16)96(126)106-74(14)95(125)112-79(93(102)123)52-53-83(117)111-80(97(127)107-73(13)94(124)108-75(15)98(128)129)51-19-20-55-103-85(119)58-105-86(120)59-104-84(118)57-101/h31,33,35,37,39,41,43,45,47,49,54,73-76,79-82,87-92,99-100,113-114,121-122H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-61,101H2,1-18H3,(H2,102,123)(H,103,119)(H,104,118)(H,105,120)(H,106,126)(H,107,127)(H,108,124)(H,109,115)(H,110,116)(H,111,117)(H,112,125)(H,128,129)(H,130,131)(H,132,133)/p-5/b63-33+,64-35+,65-37-,66-39-,67-41-,68-43-,69-45-,70-47-,71-49-,72-54-/t73-,74+,75-,76-,79-,80+,81-,82-,87-,88-,89-,90-,91-,92-,99-,100-/m1/s1 cpd23312 MNXM48366 D-2-hydroxyvalerate D-2-hydroxyvalerate C5H9O3 118 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](CCC)O JRHWHSJDIILJAT-SCSAIBSYSA-M InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1/t4-/m1/s1 CPD-12252 cpd23313 MNXM31548 (R)-2-hydroxybutyrate (R)-2-hydroxybutyrate C4H7O3 104 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](CC)O AFENDNXGAFYKQO-GSVOUGTGSA-M 50612 InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m1/s1 CPD-12253 cpd23314 MNXM48532 D-homoserine D-homoserine C4H9NO3 119 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]([NH3+])CCO UKAUYVFTDYCKQA-GSVOUGTGSA-N 30654 InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1 CPD-12255 cpd23315 MNXM91324 UDP-Mur2Ac(oyl-L-Ala-g-D-Glu-L-Lys-D-Ala) UDP-Mur2Ac(oyl-L-Ala-g-D-Glu-L-Lys-D-Ala) C37H57N8O25P2 1078 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])C)CCCC[NH3+])C)C)NC(=O)C FOEDSVRZGQIXSP-XSOIKTQOSA-J 28081;22127;9834 InChI=1S/C37H60N8O25P2/c1-15(30(53)43-20(35(58)59)8-9-23(48)42-19(7-5-6-11-38)32(55)40-16(2)34(56)57)39-31(54)17(3)66-29-25(41-18(4)47)36(68-21(13-46)27(29)51)69-72(63,64)70-71(61,62)65-14-22-26(50)28(52)33(67-22)45-12-10-24(49)44-37(45)60/h10,12,15-17,19-22,25-29,33,36,46,50-52H,5-9,11,13-14,38H2,1-4H3,(H,39,54)(H,40,55)(H,41,47)(H,42,48)(H,43,53)(H,56,57)(H,58,59)(H,61,62)(H,63,64)(H,44,49,60)/p-4/t15-,16+,17+,19-,20+,21+,22+,25+,26+,27+,28+,29+,33+,36+/m0/s1 C06432 CPD-12258 cpd23316 MNXM490876 [N-acetylglucosamine-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-(Gly5)-D-alanyl-D-alanine]2 diphospho-undecaprenyl [N-acetylglucosamine-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-(Gly5)-D-alanyl-D-alanine]2 diphospho-undecaprenyl C153H250N28O53P2 3390 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCCC[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)CO)OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])C)C YDLQGHNIONNLSM-OMDYRPFOSA-I InChI=1S/C153H252N28O53P2/c1-83(2)39-29-40-84(3)41-30-42-85(4)43-31-44-86(5)45-32-46-87(6)47-33-48-88(7)49-34-50-89(8)51-35-52-90(9)53-36-54-91(10)55-37-56-92(11)57-38-58-93(12)65-68-223-235(219,220)234-236(221,222)233-153-129(177-105(24)189)137(225-101(20)145(212)169-97(16)143(210)181-107(139(157)206)62-64-115(191)179-109(147(214)171-95(14)141(208)173-99(18)149(217)218)60-26-28-67-159-119(195)72-163-123(199)76-167-125(201)78-165-121(197)74-161-117(193)70-155)135(113(82-185)229-153)232-151-127(175-103(22)187)132(204)133(111(80-183)227-151)230-152-128(176-104(23)188)136(134(112(81-184)228-152)231-150-126(174-102(21)186)131(203)130(202)110(79-182)226-150)224-100(19)144(211)168-96(15)142(209)180-106(138(156)205)61-63-114(190)178-108(146(213)170-94(13)140(207)172-98(17)148(215)216)59-25-27-66-158-118(194)71-162-122(198)75-166-124(200)77-164-120(196)73-160-116(192)69-154/h39,41,43,45,47,49,51,53,55,57,65,94-101,106-113,126-137,150-153,182-185,202-204H,25-38,40,42,44,46,48,50,52,54,56,58-64,66-82,154-155H2,1-24H3,(H2,156,205)(H2,157,206)(H,158,194)(H,159,195)(H,160,192)(H,161,193)(H,162,198)(H,163,199)(H,164,196)(H,165,197)(H,166,200)(H,167,201)(H,168,211)(H,169,212)(H,170,213)(H,171,214)(H,172,207)(H,173,208)(H,174,186)(H,175,187)(H,176,188)(H,177,189)(H,178,190)(H,179,191)(H,180,209)(H,181,210)(H,215,216)(H,217,218)(H,219,220)(H,221,222)/p-5/b84-41+,85-43+,86-45-,87-47-,88-49-,89-51-,90-53-,91-55-,92-57-,93-65-/t94-,95-,96-,97-,98+,99+,100+,101+,106+,107+,108-,109-,110+,111+,112+,113+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,150+,151+,152+,153+/m0/s1 cpd23317 MNXM490877 [N-acetylglucosamine-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine]2 diphospho-decaprenyl [N-acetylglucosamine-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine]2 diphospho-decaprenyl C130H206N16O49P2 2842 ModelSEED -6 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCC[C@H](C(=O)[O-])N)C)C)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCC[C@H](C(=O)[O-])N)C)C)NC(=O)C XZWVBMCLWBSYKN-WJSZAVAKSA-E InChI=1S/C130H212N16O49P2/c1-67(2)35-24-36-68(3)37-25-38-69(4)39-26-40-70(5)41-27-42-71(6)43-28-44-72(7)45-29-46-73(8)47-30-48-74(9)49-31-50-75(10)51-32-52-76(11)61-62-184-196(180,181)195-197(182,183)194-130-104(142-88(23)154)112(186-84(19)118(165)134-80(15)116(163)146-94(126(178)179)58-60-100(156)144-92(56-34-54-90(132)124(174)175)120(167)136-78(13)114(161)138-82(17)122(170)171)110(98(66-150)190-130)193-128-102(140-86(21)152)107(159)108(96(64-148)188-128)191-129-103(141-87(22)153)111(109(97(65-149)189-129)192-127-101(139-85(20)151)106(158)105(157)95(63-147)187-127)185-83(18)117(164)133-79(14)115(162)145-93(125(176)177)57-59-99(155)143-91(55-33-53-89(131)123(172)173)119(166)135-77(12)113(160)137-81(16)121(168)169/h35,37,39,41,43,45,47,49,51,61,77-84,89-98,101-112,127-130,147-150,157-159H,24-34,36,38,40,42,44,46,48,50,52-60,62-66,131-132H2,1-23H3,(H,133,164)(H,134,165)(H,135,166)(H,136,167)(H,137,160)(H,138,161)(H,139,151)(H,140,152)(H,141,153)(H,142,154)(H,143,155)(H,144,156)(H,145,162)(H,146,163)(H,168,169)(H,170,171)(H,172,173)(H,174,175)(H,176,177)(H,178,179)(H,180,181)(H,182,183)/p-9/b68-37+,69-39+,70-41-,71-43-,72-45-,73-47-,74-49-,75-51-,76-61-/t77-,78-,79-,80-,81+,82+,83+,84+,89+,90+,91-,92-,93+,94+,95+,96+,97+,98+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,127+,128+,129+,130+/m0/s1 cpd23318 MNXM15411 a peptidoglycan with D,D cross-links (meso-diaminopimelate containing) a peptidoglycan with D,D cross-links (meso-diaminopimelate containing) C203H318N28O87P2 4610 ModelSEED -10 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)C)C)CCC[C@H](C(=O)O)N)C)C)NC(=O)C)OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)CCC[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)C)C)NC(=O)CC[C@H](C(=O)[O-])NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)C)C)CCC[C@H](C(=O)O)N)C)C)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)CO)OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])C)C)C)CCC[C@H](C(=O)O)N)C)C)NC(=O)C InChI=1S/C267H433N31O96P4/c1-140(2)72-48-74-142(5)76-50-78-144(7)80-52-82-146(9)84-54-86-148(11)88-56-90-150(13)92-58-94-152(15)96-60-98-154(17)100-62-102-156(19)104-64-106-158(21)108-66-110-160(23)128-130-371-395(363,364)393-397(367,368)391-228-213(286-181(44)311)264(379-198(133-300)218(228)320)390-226-203(138-305)383-266(215(288-183(46)313)231(226)375-175(38)243(334)273-167(30)238(329)296-193(256(354)355)120-124-205(315)290-188(115-68-112-185(268)252(346)347)245(336)275-162(25)233(324)279-170(33)249(340)341)386-222-199(134-301)380-262(210(220(222)322)283-178(41)308)387-224-201(136-303)377-260(362)212(285-180(43)310)229(224)373-173(36)241(332)271-165(28)236(327)295-196(259(360)361)123-127-208(318)293-191(248(339)277-164(27)235(326)281-172(35)251(344)345)118-71-119-192(255(352)353)294-240(331)169(32)278-247(338)190(117-70-114-187(270)254(350)351)292-207(317)126-122-195(258(358)359)297-237(328)166(29)272-242(333)174(37)374-230-214(287-182(45)312)265(382-202(137-304)225(230)388-261-209(282-177(40)307)219(321)217(319)197(132-299)378-261)385-223-200(135-302)381-263(211(221(223)323)284-179(42)309)389-227-204(139-306)384-267(216(289-184(47)314)232(227)376-176(39)244(335)274-168(31)239(330)298-194(257(356)357)121-125-206(316)291-189(116-69-113-186(269)253(348)349)246(337)276-163(26)234(325)280-171(34)250(342)343)392-398(369,370)394-396(365,366)372-131-129-161(24)111-67-109-159(22)107-65-105-157(20)103-63-101-155(18)99-61-97-153(16)95-59-93-151(14)91-57-89-149(12)87-55-85-147(10)83-53-81-145(8)79-51-77-143(6)75-49-73-141(3)4/h72-73,76-77,80-81,84-85,88-89,92-93,96-97,100-101,104-105,108-109,128-129,162-176,185-204,209-232,260-267,299-306,319-323,362H,48-71,74-75,78-79,82-83,86-87,90-91,94-95,98-99,102-103,106-107,110-127,130-139,268-270H2,1-47H3,(H,271,332)(H,272,333)(H,273,334)(H,274,335)(H,275,336)(H,276,337)(H,277,339)(H,278,338)(H,279,324)(H,280,325)(H,281,326)(H,282,307)(H,283,308)(H,284,309)(H,285,310)(H,286,311)(H,287,312)(H,288,313)(H,289,314)(H,290,315)(H,291,316)(H,292,317)(H,293,318)(H,294,331)(H,295,327)(H,296,329)(H,297,328)(H,298,330)(H,340,341)(H,342,343)(H,344,345)(H,346,347)(H,348,349)(H,350,351)(H,352,353)(H,354,355)(H,356,357)(H,358,359)(H,360,361)(H,363,364)(H,365,366)(H,367,368)(H,369,370)/q-1/b142-76+,143-77+,144-80+,145-81+,146-84-,147-85-,148-88-,149-89-,150-92-,151-93-,152-96-,153-97-,154-100-,155-101-,156-104-,157-105-,158-108-,159-109-,160-128-,161-129-/t162-,163-,164-,165+,166+,167+,168+,169-,170-,171-,172-,173-,174-,175-,176-,185-,186-,187-,188+,189+,190+,191+,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203-,204-,209-,210-,211-,212-,213-,214-,215-,216-,217-,218-,219-,220-,221-,222-,223-,224-,225-,226-,227-,228-,229-,230-,231-,232-,260+,261-,262-,263-,264-,265-,266-,267-/m1/s1/CRV:391-1.2 CPD-12261 cpd23319 MNXM511832 estolide estolide C53H100O5 816 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCCO)CO LCMPYUOLUKQMGX-QZQOTICOSA-N InChI=1S/C53H100O5/c1-5-8-11-14-17-18-19-20-21-22-23-24-27-32-40-47-52(55)57-50(43-36-29-25-15-12-9-6-2)45-38-31-28-33-41-48-53(56)58-51(46-39-34-35-42-49(4)54)44-37-30-26-16-13-10-7-3/h20-21,50-51H,5-19,22-48H2,1-4H3/b21-20+ cpd23320 MNXM19012 lesquerella oil lesquerella oil C57H102O8 914 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCC/C=C\C[CH](CCCC)O)COC(=O)CCCCCCCCC/C=C\C[CH](CCCC)O FBZUXZVZNSKVIG-XQRICNAWSA-N InChI=1S/C57H102O8/c1-4-7-10-11-12-13-14-15-16-17-18-27-32-37-42-49-57(62)65-54(50-63-55(60)47-40-35-30-25-21-19-23-28-33-38-45-52(58)43-8-5-2)51-64-56(61)48-41-36-31-26-22-20-24-29-34-39-46-53(59)44-9-6-3/h12-13,15-16,33-34,38-39,52-54,58-59H,4-11,14,17-32,35-37,40-51H2,1-3H3/b13-12+,16-15+,38-33-,39-34- CPD-12263 cpd23321 MNXM22176 triglyceride estolide triglyceride estolide C81H146O10 1278 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCC/C=C\C[CH](OC(=O)CCCCCCCCCCC)CCCC)COC(=O)CCCCCCCCC/C=C\C[CH](OC(=O)CCCCCCCCCCC)CCCC RIKUIOFNVSXJKT-CDYUWLHDSA-N InChI=1S/C81H146O10/c1-6-11-16-19-22-25-26-27-28-29-30-41-48-55-62-71-81(86)91-76(72-87-77(82)67-58-51-44-39-33-31-37-42-49-56-65-74(63-14-9-4)89-79(84)69-60-53-46-35-23-20-17-12-7-2)73-88-78(83)68-59-52-45-40-34-32-38-43-50-57-66-75(64-15-10-5)90-80(85)70-61-54-47-36-24-21-18-13-8-3/h22,25,27-28,49-50,56-57,74-76H,6-21,23-24,26,29-48,51-55,58-73H2,1-5H3/b25-22+,28-27+,56-49-,57-50- CPD-12265 cpd23322 MNXM12933 serinol phosphate serinol phosphate C3H9NO5P 171 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[CH](COP(=O)([O-])[O-])[NH3+] WDWYJNPKBKWDBL-UHFFFAOYSA-M InChI=1S/C3H10NO5P/c4-3(1-5)2-9-10(6,7)8/h3,5H,1-2,4H2,(H2,6,7,8)/p-1 CPD-12266 cpd23323 MNXM22357 UDP-N-acetylmuramoyl-L-alanyl-D-isglutaminyl-N6-(L-alanyl-L-alanyl)-L-lysyl-D-alanyl-D-alanine UDP-N-acetylmuramoyl-L-alanyl-D-isglutaminyl-N6-(L-alanyl-L-alanyl)-L-lysyl-D-alanyl-D-alanine C100H165N11O27P2 2015 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCCCNC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)C)C)C)NC(=O)C SPNUHDHMVZBORE-XUQLFXMQSA-J InChI=1S/C100H167N11O27P2/c1-61(2)33-23-34-62(3)35-24-36-63(4)37-25-38-64(5)39-26-40-65(6)41-27-42-66(7)43-28-44-67(8)45-29-46-68(9)47-30-48-69(10)49-31-50-70(11)51-32-52-71(12)56-58-132-139(128,129)138-140(130,131)137-100-86(109-79(20)115)90(89(83(60-113)135-100)136-99-85(108-78(19)114)88(118)87(117)82(59-112)134-99)133-77(18)96(124)105-75(16)95(123)111-80(91(102)119)54-55-84(116)110-81(97(125)106-74(15)94(122)107-76(17)98(126)127)53-21-22-57-103-93(121)73(14)104-92(120)72(13)101/h33,35,37,39,41,43,45,47,49,51,56,72-77,80-83,85-90,99-100,112-113,117-118H,21-32,34,36,38,40,42,44,46,48,50,52-55,57-60,101H2,1-20H3,(H2,102,119)(H,103,121)(H,104,120)(H,105,124)(H,106,125)(H,107,122)(H,108,114)(H,109,115)(H,110,116)(H,111,123)(H,126,127)(H,128,129)(H,130,131)/p-4/b62-35+,63-37+,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-51-,71-56-/t72-,73-,74+,75-,76+,77+,80+,81-,82+,83+,85+,86+,87+,88+,89+,90+,99+,100+/m0/s1 CPD-12269 cpd23324 MNXM587435 N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N6-(L-alanyl)-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N6-(L-alanyl)-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine C97H160N10O26P2 1944 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCCCNC(=O)[C@@H]([NH3+])C)C)C)NC(=O)C HHWVNMOOAGWUFD-SMABQXNZSA-L InChI=1S/C97H162N10O26P2/c1-60(2)32-22-33-61(3)34-23-35-62(4)36-24-37-63(5)38-25-39-64(6)40-26-41-65(7)42-27-43-66(8)44-28-45-67(9)46-29-47-68(10)48-30-49-69(11)50-31-51-70(12)55-57-127-134(123,124)133-135(125,126)132-97-84(105-77(19)111)88(87(81(59-109)130-97)131-96-83(104-76(18)110)86(114)85(113)80(58-108)129-96)128-75(17)93(119)101-73(15)92(118)107-78(89(99)115)53-54-82(112)106-79(52-20-21-56-100-90(116)71(13)98)94(120)102-72(14)91(117)103-74(16)95(121)122/h32,34,36,38,40,42,44,46,48,50,55,71-75,78-81,83-88,96-97,108-109,113-114H,20-31,33,35,37,39,41,43,45,47,49,51-54,56-59,98H2,1-19H3,(H2,99,115)(H,100,116)(H,101,119)(H,102,120)(H,103,117)(H,104,110)(H,105,111)(H,106,112)(H,107,118)(H,121,122)(H,123,124)(H,125,126)/p-2/b61-34+,62-36+,63-38-,64-40-,65-42-,66-44-,67-46-,68-48-,69-50-,70-55-/t71-,72+,73-,74+,75+,78+,79-,80+,81+,83+,84+,85+,86+,87+,88+,96+,97+/m0/s1 cpd23325 MNXM22356 UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N6-(L-alanyl-L-seryl)-L-lysyl-D-alanyl-D-alanine UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N6-(L-alanyl-L-seryl)-L-lysyl-D-alanyl-D-alanine C46H72N11O29P2 1307 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])CCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCCCNC(=O)[C@@H](NC(=O)[C@H](CO)[NH3+])C)C)C)NC(=O)C MHPXOXBTMGUQIU-LYJVGFLESA-J InChI=1S/C46H75N11O29P2/c1-18(50-40(70)24(47)15-58)36(66)48-13-8-7-9-25(41(71)51-19(2)37(67)52-21(4)43(72)73)54-29(61)11-10-26(44(74)75)55-38(68)20(3)49-39(69)22(5)82-35-31(53-23(6)60)45(84-27(16-59)33(35)64)85-88(79,80)86-87(77,78)81-17-28-32(63)34(65)42(83-28)57-14-12-30(62)56-46(57)76/h12,14,18-22,24-28,31-35,42,45,58-59,63-65H,7-11,13,15-17,47H2,1-6H3,(H,48,66)(H,49,69)(H,50,70)(H,51,71)(H,52,67)(H,53,60)(H,54,61)(H,55,68)(H,72,73)(H,74,75)(H,77,78)(H,79,80)(H,56,62,76)/p-4/t18-,19-,20-,21+,22+,24-,25+,26-,27+,28+,31+,32+,33+,34+,35+,42+,45+/m0/s1 CPD-12272 cpd23326 MNXM5230 2-(acetylamino)-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-beta-D-glucopyranose 2-(acetylamino)-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-beta-D-glucopyranose C14H27N2O10 382 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)[NH3+] BXVPZDGOKHWNAM-UEVOBBHASA-O 59910;59922 InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)9(20)5(2-17)25-14(8)26-12-6(3-18)24-13(23)7(15)10(12)21/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/p+1/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1 CPD-12274 cpd23327 MNXM34542 2,4-pentanediol 2,4-pentanediol C5H12O2 104 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH](C[CH](O)C)O GTCCGKPBSJZVRZ-UHFFFAOYSA-N InChI=1S/C5H12O2/c1-4(6)3-5(2)7/h4-7H,3H2,1-2H3 CPD-12275 cpd23328 MNXM44971 (RS)-1,3-butandiol (RS)-1,3-butandiol C4H10O2 90 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC[CH](O)C PUPZLCDOIYMWBV-UHFFFAOYSA-N HMDB31320 52683 InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3 C20335 CPD-12276 cpd23329 MNXM32265 1,3-cyclohexanediol 1,3-cyclohexanediol C6H12O2 116 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1CCC[CH](C1)O RLMGYIOTPQVQJR-UHFFFAOYSA-N InChI=1S/C6H12O2/c7-5-2-1-3-6(8)4-5/h5-8H,1-4H2 CPD-12277 cpd23330 MNXM3761 alpha-Kdo-(2->4)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA alpha-Kdo-(2->4)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA C92H159N2O44P2 2064 ModelSEED -7 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)O)O)CO[C@@H]1O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@H]([C@H](O4)[C@@H](CO)O)O)C(=O)[O-])[C@H]([C@H](O3)[C@@H](CO)O)O)C(=O)[O-])[C@H]([C@H](O2)[C@@H](CO)O)O)C(=O)[O-])[C@H]([C@@H]([C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O VTTDOFKNPMAETP-SGONGESZSA-G 60362;60367 InChI=1S/C92H166N2O44P2/c1-5-9-13-17-21-25-29-33-37-41-57(98)45-69(106)93-73-83(130-71(108)47-59(100)43-39-35-31-27-23-19-15-11-7-3)78(113)67(128-86(73)138-140(123,124)125)55-126-85-74(94-70(107)46-58(99)42-38-34-30-26-22-18-14-10-6-2)84(131-72(109)48-60(101)44-40-36-32-28-24-20-16-12-8-4)82(137-139(120,121)122)68(129-85)56-127-90(87(114)115)50-65(76(111)80(134-90)63(104)53-96)133-92(89(118)119)51-66(77(112)81(136-92)64(105)54-97)132-91(88(116)117)49-61(102)75(110)79(135-91)62(103)52-95/h57-68,73-86,95-105,110-113H,5-56H2,1-4H3,(H,93,106)(H,94,107)(H,114,115)(H,116,117)(H,118,119)(H2,120,121,122)(H2,123,124,125)/p-7/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,90-,91-,92-/m1/s1 CPD-12284 cpd23331 MNXM587432 N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N-(beta-D-asparaginyl)-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N-(beta-D-asparaginyl)-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine C98H161N11O27P2 1987 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCCCNC(=O)C[C@H](C(=O)N)[NH3+])C)C)NC(=O)C XAUMPDVJCISGEL-VHMLPCSLSA-L InChI=1S/C98H163N11O27P2/c1-60(2)31-21-32-61(3)33-22-34-62(4)35-23-36-63(5)37-24-38-64(6)39-25-40-65(7)41-26-42-66(8)43-27-44-67(9)45-28-46-68(10)47-29-48-69(11)49-30-50-70(12)54-56-130-137(126,127)136-138(128,129)135-98-85(107-76(18)113)89(88(81(59-111)133-98)134-97-84(106-75(17)112)87(117)86(116)80(58-110)132-97)131-74(16)94(122)103-72(14)93(121)109-78(91(101)119)52-53-82(114)108-79(51-19-20-55-102-83(115)57-77(99)90(100)118)95(123)104-71(13)92(120)105-73(15)96(124)125/h31,33,35,37,39,41,43,45,47,49,54,71-74,77-81,84-89,97-98,110-111,116-117H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-59,99H2,1-18H3,(H2,100,118)(H2,101,119)(H,102,115)(H,103,122)(H,104,123)(H,105,120)(H,106,112)(H,107,113)(H,108,114)(H,109,121)(H,124,125)(H,126,127)(H,128,129)/p-2/b61-33+,62-35+,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-54-/t71-,72+,73-,74-,77-,78-,79+,80-,81-,84-,85-,86-,87-,88-,89-,97-,98-/m1/s1 cpd23332 MNXM48538 D-isoglutamine D-isoglutamine C6H13N2O2 144 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC(=O)CC[C@H](C(=O)N)[NH3+] AULUINXDLCVMOX-RXMQYKEDSA-O InChI=1S/C6H12N2O2/c1-4(9)2-3-5(7)6(8)10/h5H,2-3,7H2,1H3,(H2,8,10)/p+1/t5-/m1/s1 CPD-12296 cpd23333 MNXM525901 GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-Glu-L-Lys-(Gly)5-D-Ala-D-Ala)-diphosphoundecaprenol GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-Glu-L-Lys-(Gly)5-D-Ala-D-Ala)-diphosphoundecaprenol C104H170N14O30P2 2158 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCCC[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)CO)OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])C)C CXIOLGPNCLFPPI-XDNKRSLCSA-I InChI=1S/C104H172N14O30P2/c1-64(2)31-21-32-65(3)33-22-34-66(4)35-23-36-67(5)37-24-38-68(6)39-25-40-69(7)41-26-42-70(8)43-27-44-71(9)45-28-46-72(10)47-29-48-73(11)49-30-50-74(12)54-56-142-149(138,139)148-150(140,141)147-104-92(116-80(18)122)96(95(84(63-120)145-104)146-103-91(115-79(17)121)94(130)93(129)83(62-119)144-103)143-78(16)100(134)112-76(14)99(133)118-81(97(106)131)52-53-85(123)117-82(101(135)113-75(13)98(132)114-77(15)102(136)137)51-19-20-55-107-87(125)58-109-89(127)60-111-90(128)61-110-88(126)59-108-86(124)57-105/h31,33,35,37,39,41,43,45,47,49,54,75-78,81-84,91-96,103-104,119-120,129-130H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-63,105H2,1-18H3,(H2,106,131)(H,107,125)(H,108,124)(H,109,127)(H,110,126)(H,111,128)(H,112,134)(H,113,135)(H,114,132)(H,115,121)(H,116,122)(H,117,123)(H,118,133)(H,136,137)(H,138,139)(H,140,141)/p-5/b65-33+,66-35+,67-37-,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-54-/t75-,76+,77-,78-,81-,82+,83-,84-,91-,92-,93-,94-,95-,96-,103-,104-/m1/s1 cpd23334 MNXM525907 GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-iGln-L-Lys-D-Ala-D-Ala)-diphosphoundecaprenol GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-iGln-L-Lys-D-Ala-D-Ala)-diphosphoundecaprenol C94H155N9O25P2 1873 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [NH3+]CCCC[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)CO)OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])C)C CALJPWOWZPDIQK-HZCKIVJASA-L InChI=1S/C94H157N9O25P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(101-75(18)107)86(85(79(58-105)125-94)126-93-81(100-74(17)106)84(110)83(109)78(57-104)124-93)123-73(16)90(114)97-71(14)89(113)103-76(87(96)111)52-53-80(108)102-77(51-19-20-55-95)91(115)98-70(13)88(112)99-72(15)92(116)117/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,104-105,109-110H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H2,96,111)(H,97,114)(H,98,115)(H,99,112)(H,100,106)(H,101,107)(H,102,108)(H,103,113)(H,116,117)(H,118,119)(H,120,121)/p-2/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76-,77+,78-,79-,81-,82-,83-,84-,85-,86-,93-,94-/m1/s1 cpd23335 MNXM22530 omega-1 laurate omega-1 laurate C12H23O3 216 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C[CH](CCCCCCCCCC(=O)[O-])O KQGAHNAFXMVSGY-UHFFFAOYSA-M 76628;76937 InChI=1S/C12H24O3/c1-11(13)9-7-5-3-2-4-6-8-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1 CPD-12299 cpd23336 MNXM107268 nisin nisin C143H235N42O37S7 3350 ModelSEED 5 1 0 null 0 10000000 10000000 null null null CSCC[CH](C(=O)N[CH](C(=O)N[CH]1[CH](C)SC[CH]2NC(=O)[CH](NC(=O)[CH](NC1=O)C)[CH](C)SC[CH](NC(=O)[CH](NC2=O)Cc1c[nH]cn1)C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)NC(=C)C(=O)N[CH](C(=O)[O-])CCCC[NH3+])C(C)C)Cc1c[nH]cn1)[CH](CC)C)CO)CCCC[NH3+])NC(=O)[CH](NC(=O)[CH]1CS[CH](C)[CH](NC(=O)[CH](NC(=O)[CH]2CS[CH](C)[CH](NC(=O)[CH]3CSC[CH](NC(=O)/C(=C/C)/NC(=O)[CH]([CH](CC)C)[NH3+])C(=O)N[CH]([CH](CC)C)C(=O)NC(=C)C(=O)N[CH](C(=O)N3)CC(C)C)C(=O)N3[CH](C(=O)NCC(=O)N2)CCC3)CCCC[NH3+])C(=O)NCC(=O)N[CH](C)C(=O)N[CH](C(=O)N[CH](C(=O)NCC(=O)N1)CCSC)CC(C)C)CC(=O)N NVNLLIYOARQCIX-IPGQQNLLSA-R 71629 InChI=1S/C143H230N42O37S7/c1-24-69(11)105(148)135(213)162-82(27-4)118(196)174-94-58-225-59-95(175-123(201)89(48-67(7)8)169-115(193)74(16)158-138(216)107(70(12)25-2)180-132(94)210)133(211)184-112-79(21)229-61-96(160-104(190)56-152-134(212)100-38-34-44-185(100)142(112)220)128(206)164-84(36-29-32-42-145)120(198)182-109-76(18)226-60-97(161-103(189)55-151-117(195)85(39-45-223-22)165-122(200)88(47-66(5)6)168-113(191)72(14)156-102(188)54-153-136(109)214)129(207)171-92(51-101(147)187)125(203)166-86(40-46-224-23)119(197)163-83(35-28-31-41-144)121(199)183-110-77(19)228-63-99-130(208)170-90(49-80-52-149-64-154-80)124(202)176-98(62-227-78(20)111(141(219)177-99)181-116(194)75(17)159-140(110)218)131(209)173-93(57-186)127(205)179-108(71(13)26-3)139(217)172-91(50-81-53-150-65-155-81)126(204)178-106(68(9)10)137(215)157-73(15)114(192)167-87(143(221)222)37-30-33-43-146/h27,52-53,64-72,75-79,83-100,105-112,186H,15-16,24-26,28-51,54-63,144-146,148H2,1-14,17-23H3,(H2,147,187)(H,149,154)(H,150,155)(H,151,195)(H,152,212)(H,153,214)(H,156,188)(H,157,215)(H,158,216)(H,159,218)(H,160,190)(H,161,189)(H,162,213)(H,163,197)(H,164,206)(H,165,200)(H,166,203)(H,167,192)(H,168,191)(H,169,193)(H,170,208)(H,171,207)(H,172,217)(H,173,209)(H,174,196)(H,175,201)(H,176,202)(H,177,219)(H,178,204)(H,179,205)(H,180,210)(H,181,194)(H,182,198)(H,183,199)(H,184,211)(H,221,222)/p+4/b82-27-/t69-,70-,71-,72-,75-,76-,77-,78-,79-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94+,95-,96-,97-,98-,99?,100-,105-,106-,107-,108-,109+,110+,111+,112+/m0/s1 CPD-12301 cpd23337 MNXM587434 N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N-(beta-D-asparatyl)-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N-(beta-D-asparatyl)-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine C98H159N10O28P2 1988 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCCCNC(=O)C[C@H](C(=O)[O-])[NH3+])C)C)NC(=O)C LBWQSTBUXZWAPL-VHMLPCSLSA-K InChI=1S/C98H162N10O28P2/c1-60(2)31-21-32-61(3)33-22-34-62(4)35-23-36-63(5)37-24-38-64(6)39-25-40-65(7)41-26-42-66(8)43-27-44-67(9)45-28-46-68(10)47-29-48-69(11)49-30-50-70(12)54-56-130-137(126,127)136-138(128,129)135-98-85(106-76(18)112)89(88(81(59-110)133-98)134-97-84(105-75(17)111)87(116)86(115)80(58-109)132-97)131-74(16)93(120)102-72(14)92(119)108-78(90(100)117)52-53-82(113)107-79(51-19-20-55-101-83(114)57-77(99)96(124)125)94(121)103-71(13)91(118)104-73(15)95(122)123/h31,33,35,37,39,41,43,45,47,49,54,71-74,77-81,84-89,97-98,109-110,115-116H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-59,99H2,1-18H3,(H2,100,117)(H,101,114)(H,102,120)(H,103,121)(H,104,118)(H,105,111)(H,106,112)(H,107,113)(H,108,119)(H,122,123)(H,124,125)(H,126,127)(H,128,129)/p-3/b61-33+,62-35+,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-54-/t71-,72+,73-,74-,77-,78-,79+,80-,81-,84-,85-,86-,87-,88-,89-,97-,98-/m1/s1 cpd23338 MNXM12378 N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl- D-alanyl-diphosphoundecaprenol N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl- D-alanyl-diphosphoundecaprenol C83H135N6O20P2 1600 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [NH3+]CCCC[C@@H](C(=O)N[C@@H](C(=O)[O-])C)NC(=O)CC[C@H](C(=O)[O-])NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O)CO)OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])C)C KCROFJGXXSCHGA-YGMFIXCYSA-K InChI=1S/C83H138N6O20P2/c1-56(2)29-19-30-57(3)31-20-32-58(4)33-21-34-59(5)35-22-36-60(6)37-23-38-61(7)39-24-40-62(8)41-25-42-63(9)43-26-44-64(10)45-27-46-65(11)47-28-48-66(12)52-54-105-110(101,102)109-111(103,104)108-83-75(87-70(16)91)77(76(93)73(55-90)107-83)106-69(15)79(95)85-67(13)78(94)89-72(82(99)100)50-51-74(92)88-71(49-17-18-53-84)80(96)86-68(14)81(97)98/h29,31,33,35,37,39,41,43,45,47,52,67-69,71-73,75-77,83,90,93H,17-28,30,32,34,36,38,40,42,44,46,48-51,53-55,84H2,1-16H3,(H,85,95)(H,86,96)(H,87,91)(H,88,92)(H,89,94)(H,97,98)(H,99,100)(H,101,102)(H,103,104)/p-3/b57-31+,58-33+,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-,65-47-,66-52-/t67-,68+,69+,71-,72+,73+,75+,76+,77+,83+/m0/s1 CPD-12303 cpd23339 MNXM587428 N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine C91H148N7O25P2 1803 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [NH3+]CCCC[C@@H](C(=O)N[C@@H](C(=O)[O-])C)NC(=O)CC[C@H](C(=O)[O-])NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)CO)OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])C)C WVVHHGITPQKEIJ-IDBYQBAHSA-K InChI=1S/C91H151N7O25P2/c1-58(2)30-20-31-59(3)32-21-33-60(4)34-22-35-61(5)36-23-37-62(6)38-24-39-63(7)40-25-41-64(8)42-26-43-65(9)44-27-45-66(10)46-28-47-67(11)48-29-49-68(12)53-55-117-124(113,114)123-125(115,116)122-91-80(96-73(17)102)84(83(77(57-100)120-91)121-90-79(95-72(16)101)82(105)81(104)76(56-99)119-90)118-71(15)86(107)93-69(13)85(106)98-75(89(111)112)51-52-78(103)97-74(50-18-19-54-92)87(108)94-70(14)88(109)110/h30,32,34,36,38,40,42,44,46,48,53,69-71,74-77,79-84,90-91,99-100,104-105H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-57,92H2,1-17H3,(H,93,107)(H,94,108)(H,95,101)(H,96,102)(H,97,103)(H,98,106)(H,109,110)(H,111,112)(H,113,114)(H,115,116)/p-3/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-53-/t69-,70-,71+,74+,75+,76+,77+,79+,80+,81+,82+,83+,84+,90+,91+/m0/s1 cpd23340 MNXM525906 GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-iGln-L-Lys-D-Ala)-diphosphoundecaprenol GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-iGln-L-Lys-D-Ala)-diphosphoundecaprenol C91H150N8O24P2 1802 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [NH3+]CCCC[C@H](C(=O)N[C@H](C(=O)[O-])C)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)CO)OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])C)C JJUKOFTUAPCZJL-IDBYQBAHSA-L InChI=1S/C91H152N8O24P2/c1-58(2)30-20-31-59(3)32-21-33-60(4)34-22-35-61(5)36-23-37-62(6)38-24-39-63(7)40-25-41-64(8)42-26-43-65(9)44-27-45-66(10)46-28-47-67(11)48-29-49-68(12)53-55-117-124(113,114)123-125(115,116)122-91-80(97-73(17)103)84(83(77(57-101)120-91)121-90-79(96-72(16)102)82(106)81(105)76(56-100)119-90)118-71(15)87(109)94-69(13)86(108)99-74(85(93)107)51-52-78(104)98-75(50-18-19-54-92)88(110)95-70(14)89(111)112/h30,32,34,36,38,40,42,44,46,48,53,69-71,74-77,79-84,90-91,100-101,105-106H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-57,92H2,1-17H3,(H2,93,107)(H,94,109)(H,95,110)(H,96,102)(H,97,103)(H,98,104)(H,99,108)(H,111,112)(H,113,114)(H,115,116)/p-2/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-53-/t69-,70-,71+,74+,75+,76+,77+,79+,80+,81+,82+,83+,84+,90+,91+/m0/s1 cpd23341 MNXM587433 N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N-(beta-D-asparatyl)-L-lysyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N-(beta-D-asparatyl)-L-lysyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine C95H154N9O27P2 1917 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)CCC(=O)N[C@@H](C(=O)N[C@H](C(=O)[O-])C)CCCCNC(=O)C[C@H](C(=O)[O-])[NH3+])C)C)NC(=O)C LBVRUBUWHAWFSL-GZGDFSCTSA-K InChI=1S/C95H157N9O27P2/c1-59(2)30-20-31-60(3)32-21-33-61(4)34-22-35-62(5)36-23-37-63(6)38-24-39-64(7)40-25-41-65(8)42-26-43-66(9)44-27-45-67(10)46-28-47-68(11)48-29-49-69(12)53-55-125-132(121,122)131-133(123,124)130-95-83(102-74(17)108)87(86(79(58-106)128-95)129-94-82(101-73(16)107)85(112)84(111)78(57-105)127-94)126-72(15)90(115)99-70(13)89(114)104-76(88(97)113)51-52-80(109)103-77(91(116)100-71(14)92(117)118)50-18-19-54-98-81(110)56-75(96)93(119)120/h30,32,34,36,38,40,42,44,46,48,53,70-72,75-79,82-87,94-95,105-106,111-112H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-58,96H2,1-17H3,(H2,97,113)(H,98,110)(H,99,115)(H,100,116)(H,101,107)(H,102,108)(H,103,109)(H,104,114)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-3/b60-32+,61-34+,62-36-,63-38-,64-40-,65-42-,66-44-,67-46-,68-48-,69-53-/t70-,71-,72+,75+,76+,77+,78+,79+,82+,83+,84+,85+,86+,87+,94+,95+/m0/s1 cpd23342 MNXM587431 N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N-(beta-D-asparaginyl)-L-lysyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N-(beta-D-asparaginyl)-L-lysyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine C95H156N10O26P2 1916 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)CCC(=O)N[C@@H](C(=O)N[C@H](C(=O)[O-])C)CCCCNC(=O)C[C@H](C(=O)N)[NH3+])C)C)NC(=O)C DBUGXOQEAQNJAT-GZGDFSCTSA-L InChI=1S/C95H158N10O26P2/c1-59(2)30-20-31-60(3)32-21-33-61(4)34-22-35-62(5)36-23-37-63(6)38-24-39-64(7)40-25-41-65(8)42-26-43-66(9)44-27-45-67(10)46-28-47-68(11)48-29-49-69(12)53-55-125-132(121,122)131-133(123,124)130-95-83(103-74(17)109)87(86(79(58-107)128-95)129-94-82(102-73(16)108)85(113)84(112)78(57-106)127-94)126-72(15)91(117)100-70(13)90(116)105-76(89(98)115)51-52-80(110)104-77(92(118)101-71(14)93(119)120)50-18-19-54-99-81(111)56-75(96)88(97)114/h30,32,34,36,38,40,42,44,46,48,53,70-72,75-79,82-87,94-95,106-107,112-113H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-58,96H2,1-17H3,(H2,97,114)(H2,98,115)(H,99,111)(H,100,117)(H,101,118)(H,102,108)(H,103,109)(H,104,110)(H,105,116)(H,119,120)(H,121,122)(H,123,124)/p-2/b60-32+,61-34+,62-36-,63-38-,64-40-,65-42-,66-44-,67-46-,68-48-,69-53-/t70-,71-,72+,75+,76+,77+,78+,79+,82+,83+,84+,85+,86+,87+,94+,95+/m0/s1 cpd23343 MNXM10538 a peptidoglycan dimer (tetrapeptide) a peptidoglycan dimer (tetrapeptide) C135H222N20O45P2 2906 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)CCC(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])C)CCCCNC(=O)C[C@@H](C(=O)N)[NH3+])C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)CCC(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])C)CCCCNC(=O)C[C@H](C(=O)N)[NH3+])C)C)NC(=O)C KTCCOELKQOPTAU-HVDVMIFYSA-I InChI=1S/C135H224N20O45P2/c1-73(2)37-27-38-74(3)39-28-40-75(4)41-29-42-76(5)43-30-44-77(6)45-31-46-78(7)47-32-48-79(8)49-33-50-80(9)51-34-52-81(10)53-35-54-82(11)55-36-56-83(12)63-66-189-201(185,186)200-202(187,188)199-135-111(151-93(22)163)119(191-89(18)127(178)145-85(14)125(176)155-97(123(141)174)60-62-105(165)153-99(129(180)147-87(16)131(183)184)58-24-26-65-143-107(167)68-95(137)121(139)172)117(103(72-159)195-135)198-133-109(149-91(20)161)114(170)115(101(70-157)193-133)196-134-110(150-92(21)162)118(116(102(71-158)194-134)197-132-108(148-90(19)160)113(169)112(168)100(69-156)192-132)190-88(17)126(177)144-84(13)124(175)154-96(122(140)173)59-61-104(164)152-98(128(179)146-86(15)130(181)182)57-23-25-64-142-106(166)67-94(136)120(138)171/h37,39,41,43,45,47,49,51,53,55,63,84-89,94-103,108-119,132-135,156-159,168-170H,23-36,38,40,42,44,46,48,50,52,54,56-62,64-72,136-137H2,1-22H3,(H2,138,171)(H2,139,172)(H2,140,173)(H2,141,174)(H,142,166)(H,143,167)(H,144,177)(H,145,178)(H,146,179)(H,147,180)(H,148,160)(H,149,161)(H,150,162)(H,151,163)(H,152,164)(H,153,165)(H,154,175)(H,155,176)(H,181,182)(H,183,184)(H,185,186)(H,187,188)/p-5/b74-39+,75-41+,76-43-,77-45-,78-47-,79-49-,80-51-,81-53-,82-55-,83-63-/t84-,85-,86-,87-,88+,89+,94-,95+,96+,97+,98-,99-,100+,101+,102+,103+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,132+,133+,134+,135+/m0/s1 CPD-12308 cpd23344 MNXM15407 a peptidoglycan tetramer with L,D cross-links (L-lys-D-Asn-L-Lys) a peptidoglycan tetramer with L,D cross-links (L-lys-D-Asn-L-Lys) C203H332N36O78P2 4584 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@@H]2[C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)C[C@H](N)C(=O)NC(=O)[C@H](CCCCNC(=O)C[C@H](C(=O)N)[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4[C@@H]([C@@H](O[C@@H](C(=O)N[C@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)C[C@@H](C(=O)NC(=O)[C@@H](NC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](O2)C)C)C(=O)N)CCCCNC(=O)C[C@H](C(=O)N)[NH3+])N)C(=O)[O-])C(=O)N)C)C)[C@H](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)[C@@H](CO)O4)NC(=O)C)[C@H](O)[C@H]3NC(=O)C)CO)[C@@H](CO)O[C@@H]([C@@H]1NC(=O)C)O)C(=O)N)C(=O)[O-])C(=O)N)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)NC(=O)C QSGYBZTZAIIRPJ-AORRTRMISA-J InChI=1S/C203H334N36O78P2/c1-97(2)47-37-48-98(3)49-38-50-99(4)51-39-52-100(5)53-40-54-101(6)55-41-56-102(7)57-42-58-103(8)59-43-60-104(9)61-44-62-105(10)63-45-64-106(11)65-46-66-107(12)79-84-297-318(293,294)317-319(295,296)316-203-159(229-123(28)255)175-171(143(96-247)309-203)315-200-155(225-119(24)251)165(269)167(139(92-243)306-200)311-202-158(228-122(27)254)174(170(142(95-246)308-202)314-198-153(223-117(22)249)163(267)161(265)137(90-241)304-198)300-114(19)188(282)220-110(15)185(279)237-131(181(213)275)74-78-147(259)233-135(195(290)291)69-31-35-82-216-150(262)87-126(206)190(284)238-192(286)132(67-29-33-80-214-148(260)85-124(204)176(208)270)230-144(256)75-71-128(178(210)272)234-182(276)108(13)218-186(280)112(17)298-172-156(226-120(25)252)196(292)302-140(93-244)168(172)312-199-154(224-118(23)250)164(268)166(138(91-242)305-199)310-201-157(227-121(26)253)173(169(141(94-245)307-201)313-197-152(222-116(21)248)162(266)160(264)136(89-240)303-197)299-113(18)187(281)219-109(14)184(278)236-130(180(212)274)73-77-146(258)232-134(194(288)289)70-32-36-83-217-151(263)88-127(207)191(285)239-193(287)133(68-30-34-81-215-149(261)86-125(205)177(209)271)231-145(257)76-72-129(179(211)273)235-183(277)111(16)221-189(283)115(20)301-175/h47,49,51,53,55,57,59,61,63,65,79,108-115,124-143,152-175,196-203,240-247,264-269,292H,29-46,48,50,52,54,56,58,60,62,64,66-78,80-96,204-207H2,1-28H3,(H2,208,270)(H2,209,271)(H2,210,272)(H2,211,273)(H2,212,274)(H2,213,275)(H,214,260)(H,215,261)(H,216,262)(H,217,263)(H,218,280)(H,219,281)(H,220,282)(H,221,283)(H,222,248)(H,223,249)(H,224,250)(H,225,251)(H,226,252)(H,227,253)(H,228,254)(H,229,255)(H,230,256)(H,231,257)(H,232,258)(H,233,259)(H,234,276)(H,235,277)(H,236,278)(H,237,279)(H,288,289)(H,290,291)(H,293,294)(H,295,296)(H,238,284,286)(H,239,285,287)/p-4/b98-49+,99-51+,100-53-,101-55-,102-57-,103-59-,104-61-,105-63-,106-65-,107-79-/t108-,109-,110-,111-,112+,113+,114+,115+,124+,125+,126-,127-,128+,129+,130+,131+,132-,133-,134-,135-,136+,137+,138+,139+,140+,141+,142+,143+,152+,153+,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,174+,175+,196-,197+,198+,199+,200+,201+,202+,203+/m0/s1 CPD-12309 cpd23345 MNXM10535 a peptidoglycan dimer (E. faeciums) a peptidoglycan dimer (E. faeciums) C141H232N22O47P2 3048 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[CH](C(=O)[O-])C)C)CCCCNC(=O)C[C@@H](C(=O)N)[NH3+])C)C)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[CH](C(=O)[O-])C)C)CCCCNC(=O)C[C@H](C(=O)N)[NH3+])C)C)NC(=O)C MCSKGNVEEFRWNJ-QCZQNIDJSA-K InChI=1S/C141H234N22O47P2/c1-75(2)39-29-40-76(3)41-30-42-77(4)43-31-44-78(5)45-32-46-79(6)47-33-48-80(7)49-34-50-81(8)51-35-52-82(9)53-36-54-83(10)55-37-56-84(11)57-38-58-85(12)65-68-199-211(195,196)210-212(197,198)209-141-115(159-97(24)171)123(201-93(20)133(188)151-89(16)131(186)163-101(127(147)182)62-64-109(173)161-103(60-26-28-67-149-111(175)70-99(143)125(145)180)135(190)153-87(14)129(184)155-91(18)137(193)194)121(107(74-167)205-141)208-139-113(157-95(22)169)118(178)119(105(72-165)203-139)206-140-114(158-96(23)170)122(120(106(73-166)204-140)207-138-112(156-94(21)168)117(177)116(176)104(71-164)202-138)200-92(19)132(187)150-88(15)130(185)162-100(126(146)181)61-63-108(172)160-102(59-25-27-66-148-110(174)69-98(142)124(144)179)134(189)152-86(13)128(183)154-90(17)136(191)192/h39,41,43,45,47,49,51,53,55,57,65,86-93,98-107,112-123,138-141,164-167,176-178H,25-38,40,42,44,46,48,50,52,54,56,58-64,66-74,142-143H2,1-24H3,(H2,144,179)(H2,145,180)(H2,146,181)(H2,147,182)(H,148,174)(H,149,175)(H,150,187)(H,151,188)(H,152,189)(H,153,190)(H,154,183)(H,155,184)(H,156,168)(H,157,169)(H,158,170)(H,159,171)(H,160,172)(H,161,173)(H,162,185)(H,163,186)(H,191,192)(H,193,194)(H,195,196)(H,197,198)/p-3/b76-41+,77-43+,78-45-,79-47-,80-49-,81-51-,82-53-,83-55-,84-57-,85-65-/t86-,87-,88-,89-,90?,91?,92+,93+,98-,99+,100+,101+,102-,103-,104+,105+,106+,107+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,138+,139+,140+,141+/m0/s1 CPD-12310 cpd23346 MNXM15408 a peptidoglycan with D,D cross-link (E. faecium) a peptidoglycan with D,D cross-link (E. faecium) C215H352N40O82P2 4868 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@@H]2[C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)C[C@H](N)C(=O)NC(=O)[CH](C)NC(=O)[C@H](CCCCNC(=O)C[C@H](C(=O)N)[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4[C@@H]([C@@H](O[C@@H](C(=O)N[C@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)C[C@@H](C(=O)NC(=O)[CH](NC(=O)[C@@H](NC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](O2)C)C)C(=O)N)CCCCNC(=O)C[C@H](C(=O)N)[NH3+])C)N)C(=O)N[CH](C(=O)[O-])C)C(=O)N)C)C)[C@H](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)[C@@H](CO)O4)NC(=O)C)[C@H](O)[C@H]3NC(=O)C)CO)[C@@H](CO)O[C@@H]([C@@H]1NC(=O)C)O)C(=O)N)C(=O)N[CH](C(=O)[O-])C)C(=O)N)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)NC(=O)C SEILTNKQZGHVNR-GQYQAWTKSA-H InChI=1S/C215H354N40O82P2/c1-101(2)51-41-52-102(3)53-42-54-103(4)55-43-56-104(5)57-44-58-105(6)59-45-60-106(7)61-46-62-107(8)63-47-64-108(9)65-48-66-109(10)67-49-68-110(11)69-50-70-111(12)83-88-317-338(313,314)337-339(315,316)336-215-167(245-131(32)271)183-179(151(100-263)329-215)335-212-163(241-127(28)267)173(285)175(147(96-259)326-212)331-214-166(244-130(31)270)182(178(150(99-262)328-214)334-210-161(239-125(26)265)171(283)169(281)145(94-257)324-210)320-122(23)198(300)232-114(15)192(294)253-139(189(225)291)78-82-155(275)249-143(205(307)237-119(20)207(310)311)74-36-39-86-228-158(278)91-134(218)200(302)254-194(296)116(17)234-202(304)140(71-33-37-84-226-156(276)89-132(216)184(220)286)246-152(272)79-75-136(186(222)288)250-190(292)112(13)230-196(298)120(21)318-180-164(242-128(29)268)208(312)322-148(97-260)176(180)332-211-162(240-126(27)266)172(284)174(146(95-258)325-211)330-213-165(243-129(30)269)181(177(149(98-261)327-213)333-209-160(238-124(25)264)170(282)168(280)144(93-256)323-209)319-121(22)197(299)231-113(14)191(293)252-138(188(224)290)77-81-154(274)248-142(204(306)236-118(19)206(308)309)73-35-40-87-229-159(279)92-135(219)201(303)255-195(297)117(18)235-203(305)141(72-34-38-85-227-157(277)90-133(217)185(221)287)247-153(273)80-76-137(187(223)289)251-193(295)115(16)233-199(301)123(24)321-183/h51,53,55,57,59,61,63,65,67,69,83,112-123,132-151,160-183,208-215,256-263,280-285,312H,33-50,52,54,56,58,60,62,64,66,68,70-82,84-100,216-219H2,1-32H3,(H2,220,286)(H2,221,287)(H2,222,288)(H2,223,289)(H2,224,290)(H2,225,291)(H,226,276)(H,227,277)(H,228,278)(H,229,279)(H,230,298)(H,231,299)(H,232,300)(H,233,301)(H,234,304)(H,235,305)(H,236,306)(H,237,307)(H,238,264)(H,239,265)(H,240,266)(H,241,267)(H,242,268)(H,243,269)(H,244,270)(H,245,271)(H,246,272)(H,247,273)(H,248,274)(H,249,275)(H,250,292)(H,251,295)(H,252,293)(H,253,294)(H,308,309)(H,310,311)(H,313,314)(H,315,316)(H,254,296,302)(H,255,297,303)/p-6/b102-53+,103-55+,104-57-,105-59-,106-61-,107-63-,108-65-,109-67-,110-69-,111-83-/t112-,113-,114-,115-,116?,117?,118?,119?,120+,121+,122+,123+,132+,133+,134-,135-,136+,137+,138+,139+,140-,141-,142-,143-,144+,145+,146+,147+,148+,149+,150+,151+,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,174+,175+,176+,177+,178+,179+,180+,181+,182+,183+,208-,209+,210+,211+,212+,213+,214+,215+/m0/s1 CPD-12311 cpd23347 MNXM12888 rhizobactin 1021 core rhizobactin 1021 core C16H27N4O9 420 ModelSEED -1 1 0 null 0 10000000 10000000 null null null ON(C(=O)C)CCCNC(=O)CC(C(=O)[O-])(CC(=O)NCCCN(C(=O)C)O)O YILWWVUXGMGOAM-UHFFFAOYSA-M 84582 InChI=1S/C16H28N4O9/c1-11(21)19(28)7-3-5-17-13(23)9-16(27,15(25)26)10-14(24)18-6-4-8-20(29)12(2)22/h27-29H,3-10H2,1-2H3,(H,17,23)(H,18,24)(H,25,26)/p-1 CPD-12313 cpd23348 MNXM80837 rhizobactin rhizobactin C15H26N3O8 377 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(C[CH](C(=O)[O-])O)NCCCC[CH](C(=O)[O-])[NH2+]CC[NH2+][CH](C(=O)[O-])C WLQOWIYGAYASCA-UHFFFAOYSA-L InChI=1S/C15H27N3O8/c1-9(13(21)22)16-6-7-17-10(14(23)24)4-2-3-5-18-12(20)8-11(19)15(25)26/h9-11,16-17,19H,2-8H2,1H3,(H,18,20)(H,21,22)(H,23,24)(H,25,26)/p-2 CPD-12314 cpd23349 MNXM44418 bismorphine A bismorphine A C34H38N2O6 568 ModelSEED 2 1 0 null 0 10000000 10000000 null null null C[NH+]1CC[C@@]23[CH]4[C@H]1Cc1c3c(O[CH]2[CH](C=C4)O)c(cc1c1cc(O)c2c3c1C[C@H]1[NH+](C)CC[C@@]43[CH]1C=C[CH]([CH]4O2)O)O CPYIEKQJQMBWIB-LOPOWHJNSA-P InChI=1S/C34H36N2O6/c1-35-9-7-33-19-3-5-23(37)31(33)41-29-25(39)13-15(17(27(29)33)11-21(19)35)16-14-26(40)30-28-18(16)12-22-20-4-6-24(38)32(42-30)34(20,28)8-10-36(22)2/h3-6,13-14,19-24,31-32,37-40H,7-12H2,1-2H3/p+2/t19?,20?,21-,22-,23?,24?,31?,32?,33+,34+/m1/s1 CPD-12315 cpd23350 MNXM44419 bismorphine B bismorphine B C34H38N2O6 568 ModelSEED 2 1 0 null 0 10000000 10000000 null null null O[CH]1C=C[CH]2[C@@]34[CH]1Oc1c4c(C[C@H]2[NH+](CC3)C)ccc1Oc1cc(O)c2c3c1C[C@H]1[NH+](C)CC[C@@]43[CH]1C=C[CH]([CH]4O2)O NPUAGQSOGDMMPN-ASYSIKHBSA-P InChI=1S/C34H36N2O6/c1-35-11-9-33-18-4-6-22(37)31(33)42-30-25(8-3-16(27(30)33)13-20(18)35)40-26-15-24(39)29-28-17(26)14-21-19-5-7-23(38)32(41-29)34(19,28)10-12-36(21)2/h3-8,15,18-23,31-32,37-39H,9-14H2,1-2H3/p+2/t18?,19?,20-,21-,22?,23?,31?,32?,33+,34+/m1/s1 CPD-12316 cpd23351 MNXM36551 3-hydroxypyridine 3-hydroxypyridine C5H5NO 95 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cccnc1 GRFNBEZIAWKNCO-UHFFFAOYSA-N 87440 InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H CPD-12318 cpd23352 MNXM52232 enterocin enterocin C22H19O10 443 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1cc(=O)oc(c1)[C-]1[C@@]2(O)[CH](O)[C@H]3C[C@]1(O)[C@](/C/2=C(\c1ccccc1)/O)(O)C(=O)O3 InChI=1S/C22H19O10/c1-30-11-7-12(31-14(23)8-11)16-20(27)9-13-18(25)21(16,28)17(22(20,29)19(26)32-13)15(24)10-5-3-2-4-6-10/h2-8,13,16,18,25,27-29H,9H2,1H3/q-1/t13-,16-,18?,20-,21+,22-/m1/s1/CRV:17-1 CPD-12319 cpd23353 MNXM588659 orcein orcein C28H24N2O7 500 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc(C)c(c(c1)O)/N=C/1\C(=O)C=c2c([CH]1C)c1c(=CC(=O)/C(=N\c3c(C)cc(cc3O)O)/[CH]1C)o2 VPEASJIRGSVXBF-UHFFFAOYSA-N HMDB39777 90290 InChI=1S/C28H24N2O7/c1-11-5-15(31)7-17(33)25(11)29-27-13(3)23-21(9-19(27)35)37-22-10-20(36)28(14(4)24(22)23)30-26-12(2)6-16(32)8-18(26)34/h5-10,29-34H,1-4H3 CPD-12326 cpd23354 MNXM16414 1-cyanopropane 1-cyanopropane C4H7N 69 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCC#N KVNRLNFWIYMESJ-UHFFFAOYSA-N 51937 InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3 CPD-12327 cpd23355 MNXM97064 fumigaclavine A fumigaclavine A C18H23N2O2 298 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC(=O)O[C@H]1[C@H](C)C[NH+]([C@H]2[CH]1c1cccc3c1c(C2)c[nH]3)C GJSSYQDXZLZOLR-IMKJFWDFSA-O HMDB30202 67145;67159 InChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3/p+1/t10-,15+,17+,18-/m0/s1 C20436 CPD-14468 cpd23356 MNXM97128 fumigaclavine B fumigaclavine B C16H21N2O 256 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[C@@H]1C[NH+](C)[C@H]2[CH]([C@H]1O)c1cccc3c1c(C2)c[nH]3 JUXRVSRUBIFVKE-CIGJXOAISA-O 67146;67156 InChI=1S/C16H20N2O/c1-9-8-18(2)13-6-10-7-17-12-5-3-4-11(14(10)12)15(13)16(9)19/h3-5,7,9,13,15-17,19H,6,8H2,1-2H3/p+1/t9-,13+,15+,16-/m0/s1 C20437 CPD-14467 cpd23357 MNXM18058 GA9 methyl ester GA9 methyl ester C20H26O4 330 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@@H](C5)CC4)CCC[C@]2(C)C(=O)O3 GKRMJALKMNRHGF-WARWBDHMSA-N 73256 InChI=1S/C20H26O4/c1-11-9-19-10-12(11)5-6-13(19)20-8-4-7-18(2,17(22)24-20)15(20)14(19)16(21)23-3/h12-15H,1,4-10H2,2-3H3/t12-,13-,14-,15-,18-,19+,20-/m1/s1 cpd23358 MNXM521752 GA4 GA4 C20H26O5 346 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@@]51C[C@H](C(=C)C5)CC4)CC[C@@H]([C@]2(C)C(=O)O3)O XBDTWBSMNXMGIJ-UESSAWAASA-N InChI=1S/C20H26O5/c1-10-8-19-9-11(10)4-5-12(19)20-7-6-13(21)18(2,17(23)25-20)15(20)14(19)16(22)24-3/h11-15,21H,1,4-9H2,2-3H3/t11?,12-,13+,14-,15-,18+,19+,20-/m1/s1 cpd23359 MNXM167761 GA20 methyl ester GA20 methyl ester C20H26O5 346 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)CCC[C@]2(C)C(=O)O3 SXJSUTBDMIRVGQ-QPLUWCFDSA-N InChI=1S/C20H26O5/c1-11-9-18-10-19(11,23)8-5-12(18)20-7-4-6-17(2,16(22)25-20)14(20)13(18)15(21)24-3/h12-14,23H,1,4-10H2,2-3H3/t12-,13-,14-,17+,18+,19+,20-/m1/s1 CPD-12333 cpd23360 MNXM53988 fumigaclavine C fumigaclavine C C23H31N2O2 366 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C=CC(c1[nH]c2c3c1C[C@H]1[NH+](C)C[C@H]([C@@H]([CH]1c3ccc2)OC(=O)C)C)(C)C OSICWVVWEXKSBD-LFAYTRTRSA-O 64673;67147 InChI=1S/C23H30N2O2/c1-7-23(4,5)22-16-11-18-20(15-9-8-10-17(24-22)19(15)16)21(27-14(3)26)13(2)12-25(18)6/h7-10,13,18,20-21,24H,1,11-12H2,2-6H3/p+1/t13-,18+,20+,21-/m0/s1 C20438 CPD-14469 cpd23361 MNXM59417 D-alpha-D-heptose D-alpha-D-heptose C7H14O7 210 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]([C@H]1O[C@H](O)[C@H]([C@H]([C@@H]1O)O)O)O BGWQRWREUZVRGI-QQABCQGCSA-N 42976 InChI=1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3-,4-,5-,6+,7-/m0/s1 CPD-12339 cpd23362 MNXM507012 CPD-12345 CPD-12345 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CC1=N[CH]([N+](=C1)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[O-])CC[C@H]([N+](C)(C)C)C(=O)N cpd23363 MNXM484869 4,6-dimethoxy-2-[(8'Z,11'Z)-8',11',14'-pentadecatriene]resorcinol 4,6-dimethoxy-2-[(8'Z,11'Z)-8',11',14'-pentadecatriene]resorcinol C23H34O4 374 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC/C=C\C/C=C\CCCCCCCc1cc(OC)cc(c1O)OC PIAHTJGIQDTXBU-HZJYTTRNSA-N InChI=1S/C23H34O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20(26-2)18-21(27-3)23(19)25/h4,6-7,9-10,18,24-25H,1,5,8,11-17H2,2-3H3/b7-6-,10-9- cpd23364 MNXM91910 2-keto-3-deoxy-L-galactonate 2-keto-3-deoxy-L-galactonate C6H9O6 178 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(=O)C[C@@H]([C@H](CO)O)O WPAMZTWLKIDIOP-UCORVYFPSA-M 75545;75840 InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/p-1/t3-,5-/m0/s1 C20680 CPD-12349 cpd23365 MNXM521751 GA34 methyl ester GA34 methyl ester C20H26O6 362 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@@]51C[C@H](C(=C)C5)CC4)C[C@@H]([C@@H]([C@]2(C)C(=O)O3)O)O KWOJOQRTFRJBKX-RCGNALFNSA-N InChI=1S/C20H26O6/c1-9-6-19-7-10(9)4-5-12(19)20-8-11(21)15(22)18(2,17(24)26-20)14(20)13(19)16(23)25-3/h10-15,21-22H,1,4-8H2,2-3H3/t10?,11-,12+,13+,14+,15-,18+,19-,20+/m0/s1 cpd23366 MNXM9718 16alpha, 17-epoxy GA4 16alpha, 17-epoxy GA4 C19H23O6 348 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]1[C@H]2C3([C@H]4[C@@]51C[C@H]([C@@]1(C5)OC1)CC4)CC[C@@H]([C@]2(C)C(=O)O3)O OQDMPMCCAJSZHB-LPIKZIKBSA-M InChI=1S/C19H24O6/c1-16-11(20)4-5-19(25-15(16)23)10-3-2-9-6-17(10,7-18(9)8-24-18)12(13(16)19)14(21)22/h9-13,20H,2-8H2,1H3,(H,21,22)/p-1/t9-,10-,11+,12-,13-,16+,17-,18+,19?/m1/s1 CPD-12351 cpd23367 MNXM10185 4-DMA L-abrine 4-DMA L-abrine C17H24N2O2 288 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH2+][C@H](C(=O)[O-])Cc1c[nH]c2c1c(ccc2)CC=C(C)C QQMWUGXCTSAHLX-HNNXBMFYSA-N 67248;68464 InChI=1S/C17H22N2O2/c1-11(2)7-8-12-5-4-6-14-16(12)13(10-19-14)9-15(18-3)17(20)21/h4-7,10,15,18-19H,8-9H2,1-3H3,(H,20,21)/t15-/m0/s1 C20410 CPD-12352 cpd23368 MNXM9717 16alpha, 17-epoxy GA12 16alpha, 17-epoxy GA12 C20H26O5 348 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]1[CH]2[C@@]([CH]3[C@@]41C[C@H]([C@]1(C4)CO1)CC3)(C)CCC[C@@]2(C)C(=O)[O-] HURSLIFUDKOZCY-OSBQAZNLSA-L InChI=1S/C20H28O5/c1-17-6-3-7-18(2,16(23)24)14(17)13(15(21)22)19-8-11(4-5-12(17)19)20(9-19)10-25-20/h11-14H,3-10H2,1-2H3,(H,21,22)(H,23,24)/p-2/t11-,12?,13-,14?,17+,18-,19-,20+/m1/s1 CPD-12353 cpd23369 MNXM9719 16alpha, 17-epoxy GA9 16alpha, 17-epoxy GA9 C19H23O5 332 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]1[C@H]2C3([C@H]4[C@@]51C[C@H]([C@]1(C5)CO1)CC4)CCC[C@]2(C)C(=O)O3 PXYCXLNQKAEBRB-XAGBHBTISA-M InChI=1S/C19H24O5/c1-16-5-2-6-19(24-15(16)22)11-4-3-10-7-17(11,8-18(10)9-23-18)12(13(16)19)14(20)21/h10-13H,2-9H2,1H3,(H,20,21)/p-1/t10-,11-,12-,13-,16+,17-,18+,19?/m1/s1 CPD-12354 cpd23370 MNXM14013 16, 17-dihydro-16alpha, 17-dihydroxy GA4 16, 17-dihydro-16alpha, 17-dihydroxy GA4 C19H25O7 366 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@@]1(O)C[C@@]23C[C@H]1CC[C@H]3C13[C@H]([C@@H]2C(=O)[O-])[C@](C)([C@H](CC1)O)C(=O)O3 PXILXJZAZQLESA-LPIKZIKBSA-M InChI=1S/C19H26O7/c1-16-11(21)4-5-19(26-15(16)24)10-3-2-9-6-17(10,7-18(9,25)8-20)12(13(16)19)14(22)23/h9-13,20-21,25H,2-8H2,1H3,(H,22,23)/p-1/t9-,10-,11+,12-,13-,16+,17-,18+,19?/m1/s1 CPD-12355 cpd23371 MNXM10913 chanoclavin chanoclavin C16H21N2O 256 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[NH2+][C@@H]1Cc2c[nH]c3c2c([C@H]1/C=C(/CO)\C)ccc3 SAHHMCVYMGARBT-HEESEWQSSA-O 3576;72949 InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/p+1/b10-6+/t13-,15-/m1/s1 C09131 CPD-12356 cpd23372 MNXM8991 ergoline-8-carboxylic acid ergoline-8-carboxylic acid C16H16N2O2 268 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH+]1CC(=C[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3)C(=O)[O-] RJNCJTROKRDRBW-TZMCWYRMSA-N InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,12,14,17H,6,8H2,1H3,(H,19,20)/t12-,14-/m1/s1 CPD-12359 cpd23373 MNXM14012 16, 17-dihydro-16alpha, 17-dihydroxy GA12 16, 17-dihydro-16alpha, 17-dihydroxy GA12 C20H28O6 366 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@@]1(O)C[C@@]23C[C@H]1CC[CH]3[C@]1([CH]([C@@H]2C(=O)[O-])[C@@](C)(CCC1)C(=O)[O-])C BOUZNRKTKNKATH-OSBQAZNLSA-L InChI=1S/C20H30O6/c1-17-6-3-7-18(2,16(24)25)14(17)13(15(22)23)19-8-11(4-5-12(17)19)20(26,9-19)10-21/h11-14,21,26H,3-10H2,1-2H3,(H,22,23)(H,24,25)/p-2/t11-,12?,13-,14?,17+,18-,19-,20+/m1/s1 CPD-12360 cpd23374 MNXM14014 16, 17-dihydro-16alpha, 17-dihydroxy GA9 16, 17-dihydro-16alpha, 17-dihydroxy GA9 C19H25O6 350 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@@]1(O)C[C@@]23C[C@H]1CC[C@H]3C13[C@H]([C@@H]2C(=O)[O-])[C@](C)(CCC1)C(=O)O3 OXEMPUBMLFVGQQ-XAGBHBTISA-M InChI=1S/C19H26O6/c1-16-5-2-6-19(25-15(16)23)11-4-3-10-7-17(11,8-18(10,24)9-20)12(13(16)19)14(21)22/h10-13,20,24H,2-9H2,1H3,(H,21,22)/p-1/t10-,11-,12-,13-,16+,17-,18+,19?/m1/s1 CPD-12362 cpd23375 MNXM3201 8-oxo-GTP 8-oxo-GTP C10H12N5O15P3 539 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])O[C@H]([C@@H]1O)n1c(=O)[nH]c2c1nc(N)[nH]c2=O JCHLKIQZUXYLPW-UMMCILCDSA-J InChI=1S/C10H16N5O15P3/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(28-8)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h2,4-5,8,16-17H,1H2,(H,12,19)(H,23,24)(H,25,26)(H2,20,21,22)(H3,11,13,14,18)/p-4/t2-,4-,5-,8-/m1/s1 CPD-12366 cpd23376 MNXM8223 8-oxo-GMP 8-oxo-GMP C10H12N5O9P 379 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1n1c(=O)[nH]c2c1nc(N)[nH]c2=O)COP(=O)([O-])[O-] MDSQIQSLWQTQDK-UMMCILCDSA-L 2395877 65135 InChI=1S/C10H14N5O9P/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(24-8)1-23-25(20,21)22/h2,4-5,8,16-17H,1H2,(H,12,19)(H2,20,21,22)(H3,11,13,14,18)/p-2/t2-,4-,5-,8-/m1/s1 CPD-12367 cpd23377 MNXM10457 9'-cis-neurosporene 9'-cis-neurosporene C40H58 538 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C)/C=C/C=C(\CC/C=C(/CCC=C(C)C)\C)/C ATCICVFRSJQYDV-NMDVFZMRSA-N InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30- CPD-12368 cpd23378 MNXM10392 7',9'-cis-lycopene 7',9'-cis-lycopene C40H56 536 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C)/C=C/C=C(\C=C/C=C(/CCC=C(C)C)\C)/C OAIJSZIZWZSQBC-HBJBWGLZSA-N InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17-,32-18+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30+ CPD-12371 cpd23379 MNXM35426 2-phenylthiourea 2-phenylthiourea null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-12376 cpd23380 MNXM11170 CPD-12378 CPD-12378 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-12378 cpd23381 MNXM531732 pheomelanin pheomelanin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null XUMBMVFBXHLACL-UHFFFAOYSA-N HMDB04068 5665848 89634 InChI=1S/C18H10N2O4/c1-5-13-9-7(3-19-13)12-10-8(11(9)17(23)15(5)21)4-20-14(10)6(2)16(22)18(12)24/h3-4,19-20H,1-2H3 C05606 melanin CPD-12379;CPD-12380;CPD-12419 cpd23382 MNXM39355 8-oxo-7,8-dihydro-2'-deoxyguanosine 8-oxo-7,8-dihydro-2'-deoxyguanosine C10H13N5O5 283 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](C[C@@H]1O)n1c(=O)[nH]c2c1nc(N)[nH]c2=O HCAJQHYUCKICQH-VPENINKCSA-N HMDB03333 40304;61068 InChI=1S/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-5,16-17H,1-2H2,(H,12,19)(H3,11,13,14,18)/t3-,4+,5+/m0/s1 CPD-12381 cpd23383 MNXM481205 2-phenylacetonitrile oxide 2-phenylacetonitrile oxide C8H7NO 133 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)CCc1ccccc1 InChI=1S/C8H7NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5H,6H2/CRV:9.5 cpd23384 MNXM681248 S-[(Z)-Phenylacetohydroximoyl]-L-glutathione S-[(Z)-Phenylacetohydroximoyl]-L-glutathione C18H23N4O7S 440 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O/N=C(/Cc1ccccc1)\SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] DMZSTCRTOPLDAY-JCMHNJIXSA-M InChI=1S/C18H24N4O7S/c19-12(18(27)28)6-7-14(23)21-13(17(26)20-9-16(24)25)10-30-15(22-29)8-11-4-2-1-3-5-11/h1-5,12-13,29H,6-10,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/p-1/b22-15- cpd23385 MNXM583966 N-[(S-(Z)-phenylacetohydroximoyl)-L-cysteinyl]glycine N-[(S-(Z)-phenylacetohydroximoyl)-L-cysteinyl]glycine C13H17N3O4S 311 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+][C@H](C(=O)NCC(=O)[O-])CS/C(=N\O)/Cc1ccccc1 FRNQPMDCZLCKPZ-WJDWOHSUSA-N InChI=1S/C13H17N3O4S/c14-10(13(19)15-7-12(17)18)8-21-11(16-20)6-9-4-2-1-3-5-9/h1-5,10,20H,6-8,14H2,(H,15,19)(H,17,18)/b16-11- cpd23386 MNXM527405 indole-3-acetonitrile oxide indole-3-acetonitrile oxide C10H8N2O 172 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)CCc1c[nH]c2c1cccc2 InChI=1S/C10H8N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11H,5H2/CRV:12.5 cpd23387 MNXM527404 indole-3-acetohydroximoyl-glutathione indole-3-acetohydroximoyl-glutathione C20H24N5O7S 479 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O/N=C(\Cc1c[nH]c2c1cccc2)/SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] RAKAOQJZHXOSHL-UQQQWYQISA-M InChI=1S/C20H25N5O7S/c21-13(20(30)31)5-6-16(26)24-15(19(29)23-9-18(27)28)10-33-17(25-32)7-11-8-22-14-4-2-1-3-12(11)14/h1-4,8,13,15,22,32H,5-7,9-10,21H2,(H,23,29)(H,24,26)(H,27,28)(H,30,31)/p-1/b25-17- cpd23388 MNXM527403 indole-3-acetohydroximoyl-cysteinylglycine indole-3-acetohydroximoyl-cysteinylglycine C15H18N4O4S 350 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O/N=C(\Cc1c[nH]c2c1cccc2)/SC[C@@H](C(=O)NCC(=O)[O-])[NH3+] PQEHILHGDWJAOT-UYRXBGFRSA-N InChI=1S/C15H18N4O4S/c16-11(15(22)18-7-14(20)21)8-24-13(19-23)5-9-6-17-12-4-2-1-3-10(9)12/h1-4,6,11,17,23H,5,7-8,16H2,(H,18,22)(H,20,21)/b19-13- cpd23389 MNXM487294 4-methylthiobutanonitrile oxide 4-methylthiobutanonitrile oxide C5H9NOS 131 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCCCCN(=O)=O InChI=1S/C5H9NOS/c1-8-5-3-2-4-6-7/h2-3,5H2,1H3/CRV:6.5 cpd23390 MNXM487296 4-methylthiobutylhydroximoyl-glutathione 4-methylthiobutylhydroximoyl-glutathione C15H25N4O7S2 438 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CSCCC/C(=N\O)/SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] MZIFZNVMGWJZJS-UNOMPAQXSA-M InChI=1S/C15H26N4O7S2/c1-27-6-2-3-12(19-26)28-8-10(14(23)17-7-13(21)22)18-11(20)5-4-9(16)15(24)25/h9-10,26H,2-8,16H2,1H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/p-1/b19-12- cpd23391 MNXM487295 4-methylthiobutylhydroximoyl-cysteinylglycine 4-methylthiobutylhydroximoyl-cysteinylglycine C10H19N3O4S2 309 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCCC/C(=N\O)/SC[C@@H](C(=O)NCC(=O)[O-])[NH3+] CRFBBNBNLWWNBP-JYRVWZFOSA-N InChI=1S/C10H19N3O4S2/c1-18-4-2-3-8(13-17)19-6-7(11)10(16)12-5-9(14)15/h7,17H,2-6,11H2,1H3,(H,12,16)(H,14,15)/b13-8- cpd23392 MNXM488430 5-methylthiopentanonitrile oxide 5-methylthiopentanonitrile oxide C6H11NOS 145 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCCCCCN(=O)=O InChI=1S/C6H11NOS/c1-9-6-4-2-3-5-7-8/h2-4,6H2,1H3/CRV:7.5 cpd23393 MNXM488432 5-methylthiopentylhydroximoyl-glutathione 5-methylthiopentylhydroximoyl-glutathione C16H27N4O7S2 452 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CSCCCC/C(=N\O)/SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] YQUHLDHXDRTWFY-MOSHPQCFSA-M InChI=1S/C16H28N4O7S2/c1-28-7-3-2-4-13(20-27)29-9-11(15(24)18-8-14(22)23)19-12(21)6-5-10(17)16(25)26/h10-11,27H,2-9,17H2,1H3,(H,18,24)(H,19,21)(H,22,23)(H,25,26)/p-1/b20-13- cpd23394 MNXM488431 5-methylthiopentylhydroximoyl-cysteinylglycine 5-methylthiopentylhydroximoyl-cysteinylglycine C11H21N3O4S2 323 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCCCC/C(=N\O)/SC[C@@H](C(=O)NCC(=O)[O-])[NH3+] FPKWDSJLQYQAEF-ZROIWOOFSA-N InChI=1S/C11H21N3O4S2/c1-19-5-3-2-4-9(14-18)20-7-8(12)11(17)13-6-10(15)16/h8,18H,2-7,12H2,1H3,(H,13,17)(H,15,16)/b14-9- cpd23395 MNXM489133 6-methylthiohexanonitrile oxide 6-methylthiohexanonitrile oxide C7H13NOS 159 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCCCCCCN(=O)=O InChI=1S/C7H13NOS/c1-10-7-5-3-2-4-6-8-9/h2-5,7H2,1H3/CRV:8.5 cpd23396 MNXM10377 6-methylthiohexylhydroximoyl-glutathione 6-methylthiohexylhydroximoyl-glutathione C17H29N4O7S2 466 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CSCCCCC/C(=N\O)/SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] QUHKCUMRZNSHRI-VSDCOVJQSA-M InChI=1S/C17H30N4O7S2/c1-29-8-4-2-3-5-14(21-28)30-10-12(16(25)19-9-15(23)24)20-13(22)7-6-11(18)17(26)27/h11-12,28H,2-10,18H2,1H3,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/p-1/b21-14+/t11-,12-/m0/s1 CPD-12396 cpd23397 MNXM489134 6-methylthiohexylhydroximoyl-cysteinylglycine 6-methylthiohexylhydroximoyl-cysteinylglycine C12H23N3O4S2 337 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCCCCC/C(=N\O)/SC[C@@H](C(=O)NCC(=O)[O-])[NH3+] NNTFOZKQHHVOHU-KOUBLQELSA-N InChI=1S/C12H23N3O4S2/c1-20-6-4-2-3-5-10(15-19)21-8-9(13)12(18)14-7-11(16)17/h9,19H,2-8,13H2,1H3,(H,14,18)(H,16,17)/b15-10-/t9-/m0/s1 cpd23398 MNXM489446 7-methylthioheptanonitrile oxide 7-methylthioheptanonitrile oxide C8H15NOS 173 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCCCCCCCN(=O)=O InChI=1S/C8H15NOS/c1-11-8-6-4-2-3-5-7-9-10/h2-6,8H2,1H3/CRV:9.5 cpd23399 MNXM10429 7-methylthioheptylhydroximoyl-glutathione 7-methylthioheptylhydroximoyl-glutathione C18H31N4O7S2 480 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CSCCCCCC/C(=N\O)/SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] JOFREYGWDGCQDK-ZBXZNTBBSA-M InChI=1S/C18H32N4O7S2/c1-30-9-5-3-2-4-6-15(22-29)31-11-13(17(26)20-10-16(24)25)21-14(23)8-7-12(19)18(27)28/h12-13,29H,2-11,19H2,1H3,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/p-1/b22-15+/t12-,13-/m0/s1 CPD-12399 cpd23400 MNXM489447 7-methylthioheptylhydroximoyl-cysteinylglycine 7-methylthioheptylhydroximoyl-cysteinylglycine C13H25N3O4S2 351 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCCCCCC/C(=N\O)/SC[C@@H](C(=O)NCC(=O)[O-])[NH3+] OLIVGXOVIZTTSI-WSJCWXPMSA-N InChI=1S/C13H25N3O4S2/c1-21-7-5-3-2-4-6-11(16-20)22-9-10(14)13(19)15-8-12(17)18/h10,20H,2-9,14H2,1H3,(H,15,19)(H,17,18)/b16-11-/t10-/m0/s1 cpd23401 MNXM489635 8-methylthiooctanonitrile oxide 8-methylthiooctanonitrile oxide C9H17NOS 187 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCCCCCCCCN(=O)=O InChI=1S/C9H17NOS/c1-12-9-7-5-3-2-4-6-8-10-11/h2-7,9H2,1H3/CRV:10.5 cpd23402 MNXM489637 8-methylthiooctylhydroximoyl-glutathione 8-methylthiooctylhydroximoyl-glutathione C19H33N4O7S2 494 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CSCCCCCCC/C(=N\O)/SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] BTIMTMCNIPNGRC-KQWNVCNZSA-M InChI=1S/C19H34N4O7S2/c1-31-10-6-4-2-3-5-7-16(23-30)32-12-14(18(27)21-11-17(25)26)22-15(24)9-8-13(20)19(28)29/h13-14,30H,2-12,20H2,1H3,(H,21,27)(H,22,24)(H,25,26)(H,28,29)/p-1/b23-16- cpd23403 MNXM489636 8-methylthiooctylhydroximoyl-cysteinylglycine 8-methylthiooctylhydroximoyl-cysteinylglycine C14H27N3O4S2 365 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCCCCCCC/C(=N\O)/SC[C@@H](C(=O)NCC(=O)[O-])[NH3+] AFUUQIYPOMVOTN-ATVHPVEESA-N InChI=1S/C14H27N3O4S2/c1-22-8-6-4-2-3-5-7-12(17-21)23-10-11(15)14(20)16-9-13(18)19/h11,21H,2-10,15H2,1H3,(H,16,20)(H,18,19)/b17-12- cpd23404 MNXM489736 9-methylthiononanonitrile oxide 9-methylthiononanonitrile oxide C10H19NOS 201 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCCCCCCCCCN(=O)=O InChI=1S/C10H19NOS/c1-13-10-8-6-4-2-3-5-7-9-11-12/h2-8,10H2,1H3/CRV:11.5 cpd23405 MNXM489738 9-methylthiononylhydroximoyl-glutathione 9-methylthiononylhydroximoyl-glutathione C20H35N4O7S2 508 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CSCCCCCCCC/C(=N\O)/SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] GPZLPQNMTKAECU-ULJHMMPZSA-M InChI=1S/C20H36N4O7S2/c1-32-11-7-5-3-2-4-6-8-17(24-31)33-13-15(19(28)22-12-18(26)27)23-16(25)10-9-14(21)20(29)30/h14-15,31H,2-13,21H2,1H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)/p-1/b24-17- cpd23406 MNXM489737 9-methylthiononylhydroximoyl-cysteinylglycine 9-methylthiononylhydroximoyl-cysteinylglycine C15H29N3O4S2 379 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCCCCCCCC/C(=N/O)/SC[C@@H](C(=O)NCC(=O)[O-])[NH3+] XYOACNDOMQSCCR-AQTBWJFISA-N InChI=1S/C15H29N3O4S2/c1-23-9-7-5-3-2-4-6-8-13(18-22)24-11-12(16)15(21)17-10-14(19)20/h12,22H,2-11,16H2,1H3,(H,17,21)(H,19,20)/b18-13- cpd23407 MNXM34690 2-(5,6-dihydroxy-1H-indol-2-yl)-1H-indole-5,6-diol 2-(5,6-dihydroxy-1H-indol-2-yl)-1H-indole-5,6-diol C16H12N2O4 296 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc2[nH]c(cc2cc1O)c1[nH]c2c(c1)cc(c(c2)O)O JOKGEXDXSDUJIL-UHFFFAOYSA-N InChI=1S/C16H12N2O4/c19-13-3-7-1-11(17-9(7)5-15(13)21)12-2-8-4-14(20)16(22)6-10(8)18-12/h1-6,17-22H CPD-12408 cpd23408 MNXM34691 2-(5,6-dihydroxy-1H-indol-4-yl)-1H-indole-5,6-diol 2-(5,6-dihydroxy-1H-indol-4-yl)-1H-indole-5,6-diol C16H12N2O4 296 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc2[nH]c(cc2cc1O)c1c(O)c(O)cc2c1cc[nH]2 KXVRIZRVTJPCMG-UHFFFAOYSA-N InChI=1S/C16H12N2O4/c19-12-4-7-3-11(18-9(7)5-13(12)20)15-8-1-2-17-10(8)6-14(21)16(15)22/h1-6,17-22H CPD-12409 cpd23409 MNXM34495 2,4-bis(5,6-dihydroxy-1H-indol-2-yl)-1H-indole-5,6-diol 2,4-bis(5,6-dihydroxy-1H-indol-2-yl)-1H-indole-5,6-diol C24H17N3O6 443 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc2cc([nH]c2cc1O)c1cc2c([nH]1)cc(c(c2c1cc2c([nH]1)cc(c(c2)O)O)O)O LFWNBKANHCZNAS-UHFFFAOYSA-N InChI=1S/C24H17N3O6/c28-18-3-9-1-15(25-12(9)6-20(18)30)16-5-11-14(27-16)8-22(32)24(33)23(11)17-2-10-4-19(29)21(31)7-13(10)26-17/h1-8,25-33H CPD-12410 cpd23410 MNXM37180 4-(2-carboxylato-5,6-dihydroxy-1H-indol-4-yl)-5,6-dihydroxy-1H-indole-2-carboxylate 4-(2-carboxylato-5,6-dihydroxy-1H-indol-4-yl)-5,6-dihydroxy-1H-indole-2-carboxylate C18H10N2O8 384 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1cc2c([nH]1)cc(c(c2c1c(O)c(O)cc2c1cc([nH]2)C(=O)[O-])O)O FXOYAOLSFLTAPO-UHFFFAOYSA-L InChI=1S/C18H12N2O8/c21-11-3-7-5(1-9(19-7)17(25)26)13(15(11)23)14-6-2-10(18(27)28)20-8(6)4-12(22)16(14)24/h1-4,19-24H,(H,25,26)(H,27,28)/p-2 CPD-12411 cpd23411 MNXM39054 7-(2-carboxylato-5,6-dihydroxy-1H-indol-4-yl)-5,6-dihydroxy-1H-indole-2-carboxylate 7-(2-carboxylato-5,6-dihydroxy-1H-indol-4-yl)-5,6-dihydroxy-1H-indole-2-carboxylate C18H10N2O8 384 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1[nH]c2c(c1)cc(c(c2c1c(O)c(O)cc2c1cc([nH]2)C(=O)[O-])O)O MTPMCBLEYQKBMW-UHFFFAOYSA-L InChI=1S/C18H12N2O8/c21-10-2-5-1-8(17(25)26)20-14(5)13(16(10)24)12-6-3-9(18(27)28)19-7(6)4-11(22)15(12)23/h1-4,19-24H,(H,25,26)(H,27,28)/p-2 CPD-12412 cpd23412 MNXM37157 4,7-bis(2-carboxylato-5,6-dihydroxy-1H-indol-4-yl)-5,6-dihydroxy-1H-indole-2-carboxylate 4,7-bis(2-carboxylato-5,6-dihydroxy-1H-indol-4-yl)-5,6-dihydroxy-1H-indole-2-carboxylate C27H14N3O12 575 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1[nH]c2c(c1)c(c1c(O)c(O)cc3c1cc([nH]3)C(=O)[O-])c(c(c2c1c(O)c(O)cc2c1cc([nH]2)C(=O)[O-])O)O YHAOEFXVWLWZML-UHFFFAOYSA-K InChI=1S/C27H17N3O12/c31-14-4-9-6(1-11(28-9)25(37)38)16(21(14)33)18-8-3-13(27(41)42)30-20(8)19(24(36)23(18)35)17-7-2-12(26(39)40)29-10(7)5-15(32)22(17)34/h1-5,28-36H,(H,37,38)(H,39,40)(H,41,42)/p-3 CPD-12413 cpd23413 MNXM34692 2-(5,6-dihydroxy-1H-indol-7-yl)-1H-indole-5,6-diol 2-(5,6-dihydroxy-1H-indol-7-yl)-1H-indole-5,6-diol C16H12N2O4 296 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc2[nH]c(cc2cc1O)c1c(O)c(O)cc2c1[nH]cc2 ZRACRUXIUBFFQC-UHFFFAOYSA-N InChI=1S/C16H12N2O4/c19-11-5-8-3-10(18-9(8)6-12(11)20)14-15-7(1-2-17-15)4-13(21)16(14)22/h1-6,17-22H CPD-12414 cpd23414 MNXM37207 4-(5,6-dihydroxy-1H-indol-2-yl)-2-(5,6-dihydroxy-1H-indol-7-yl)-1H-indole-5,6-diol 4-(5,6-dihydroxy-1H-indol-2-yl)-2-(5,6-dihydroxy-1H-indol-7-yl)-1H-indole-5,6-diol C24H17N3O6 443 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc2[nH]c(cc2cc1O)c1c(O)c(O)cc2c1cc([nH]2)c1c(O)c(O)cc2c1[nH]cc2 UUZHEFIXDYYLOW-UHFFFAOYSA-N InChI=1S/C24H17N3O6/c28-16-5-10-3-14(26-12(10)7-17(16)29)20-11-6-15(27-13(11)8-19(31)23(20)32)21-22-9(1-2-25-22)4-18(30)24(21)33/h1-8,25-33H CPD-12415 cpd23415 MNXM37208 4-(5,6-dihydroxy-1H-indol-2-yl)-2--(5,6-dihydroxy-1H-indol-4-yl)-1H-indole-5,6-diol 4-(5,6-dihydroxy-1H-indol-2-yl)-2--(5,6-dihydroxy-1H-indol-4-yl)-1H-indole-5,6-diol C24H17N3O6 443 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc2[nH]c(cc2cc1O)c1c(O)c(O)cc2c1cc([nH]2)c1c(O)c(O)cc2c1cc[nH]2 YMEQFHOQIKHCTD-UHFFFAOYSA-N InChI=1S/C24H17N3O6/c28-17-4-9-3-15(26-12(9)6-18(17)29)22-11-5-16(27-14(11)8-20(31)24(22)33)21-10-1-2-25-13(10)7-19(30)23(21)32/h1-8,25-33H CPD-12416 cpd23416 MNXM14637 3-sinapoyloxypropylglucosinolate 3-sinapoyloxypropylglucosinolate C21H28NO14S2 583 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)[O-])/CCCOC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H29NO14S2/c1-32-13-8-11(9-14(33-2)18(13)26)5-6-16(24)34-7-3-4-15(22-36-38(29,30)31)37-21-12(10-23)17(25)19(27)20(28)35-21/h5-6,8-9,12,17,19-21,23,25-28H,3-4,7,10H2,1-2H3,(H,29,30,31)/b6-5+,22-15+/CRV:38.6 CPD-12417 cpd23417 MNXM14934 5-S-cysteinyl dopamine 5-S-cysteinyl dopamine C11H17N2O4S 272 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]CCc1cc(SC[CH](C(=O)[O-])[NH3+])c(c(c1)O)O BZYHBWCVRKSWDB-UHFFFAOYSA-O InChI=1S/C11H16N2O4S/c12-2-1-6-3-8(14)10(15)9(4-6)18-5-7(13)11(16)17/h3-4,7,14-15H,1-2,5,12-13H2,(H,16,17)/p+1 CPD-12418 cpd23418 MNXM531732 neuromelanin neuromelanin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null XUMBMVFBXHLACL-UHFFFAOYSA-N HMDB04068 5665848 89634 InChI=1S/C18H10N2O4/c1-5-13-9-7(3-19-13)12-10-8(11(9)17(23)15(5)21)4-20-14(10)6(2)16(22)18(12)24/h3-4,19-20H,1-2H3 C05606 melanin CPD-12379;CPD-12380;CPD-12419 cpd23419 MNXM14719 4-benzoyloxybutylglucosinolate 4-benzoyloxybutylglucosinolate C18H24NO11S2 495 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)[O-])/CCCCOC(=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H25NO11S2/c20-10-12-14(21)15(22)16(23)18(29-12)31-13(19-30-32(25,26)27)8-4-5-9-28-17(24)11-6-2-1-3-7-11/h1-3,6-7,12,14-16,18,20-23H,4-5,8-10H2,(H,25,26,27)/b19-13+/t12-,14-,15+,16-,18+/m1/s1/CRV:32.6 CPD-12420 cpd23420 MNXM14205 2-benzoyloxy-3-butenylglucosinolate 2-benzoyloxy-3-butenylglucosinolate C18H22NO11S2 493 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C=C[CH](OC(=O)c1ccccc1)C/C(=N\OS(=O)(=O)[O-])/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C18H23NO11S2/c1-2-11(28-17(24)10-6-4-3-5-7-10)8-13(19-30-32(25,26)27)31-18-16(23)15(22)14(21)12(9-20)29-18/h2-7,11-12,14-16,18,20-23H,1,8-9H2,(H,25,26,27)/b19-13-/t11?,12-,14-,15+,16-,18+/m1/s1/CRV:32.6 CPD-12421 cpd23421 MNXM14795 4-sinapoyloxybutylglucosinolate 4-sinapoyloxybutylglucosinolate C22H30NO14S2 597 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)[O-])/CCCCOC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H31NO14S2/c1-33-13-9-12(10-14(34-2)18(13)26)6-7-17(25)35-8-4-3-5-16(23-37-39(30,31)32)38-22-21(29)20(28)19(27)15(11-24)36-22/h6-7,9-10,15,19-22,24,26-29H,3-5,8,11H2,1-2H3,(H,30,31,32)/b7-6+,23-16+/t15-,19-,20+,21-,22+/m1/s1/CRV:39.6 CPD-12422 cpd23422 MNXM14351 2-sinapoyloxy-3-butenylglucosinolate 2-sinapoyloxy-3-butenylglucosinolate C22H28NO14S2 595 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C=C[CH](C/C(=N\OS(=O)(=O)[O-])/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)O InChI=1S/C22H29NO14S2/c1-4-12(35-17(25)6-5-11-7-13(33-2)18(26)14(8-11)34-3)9-16(23-37-39(30,31)32)38-22-21(29)20(28)19(27)15(10-24)36-22/h4-8,12,15,19-22,24,26-29H,1,9-10H2,2-3H3,(H,30,31,32)/b6-5+,23-16-/t12?,15-,19-,20+,21-,22+/m1/s1/CRV:39.6 CPD-12423 cpd23423 MNXM37740 4-trans-(N,N-dimethylamino)cinnamaldehyde 4-trans-(N,N-dimethylamino)cinnamaldehyde C11H13NO 175 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C=C/c1ccc(cc1)N(C)C RUKJCCIJLIMGEP-ONEGZZNKSA-N InChI=1S/C11H13NO/c1-12(2)11-7-5-10(6-8-11)4-3-9-13/h3-9H,1-2H3/b4-3+ CPD-12426 cpd23424 MNXM34840 isocytosine isocytosine C4H5N3O 111 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1nccc(=O)[nH]1 XQCZBXHVTFVIFE-UHFFFAOYSA-N 55502;48118 InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8) CPD-12428 cpd23425 MNXM14588 3-methylarginine 3-methylarginine C7H17N4O2 188 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[CH]([C@@H](C(=O)[O-])[NH3+])CCNC(=[NH2+])N VRWSVIUPXSFVFZ-AKGZTFGVSA-O InChI=1S/C7H16N4O2/c1-4(5(8)6(12)13)2-3-11-7(9)10/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11)/p+1/t4?,5-/m0/s1 CPD-12429 cpd23426 MNXM507633 delta4,5-unsaturated trigalacturonate delta4,5-unsaturated trigalacturonate C18H21O18 528 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]1O[CH](O[CH]2[C@H](O[CH]([C@@H]([C@H]2O)O)O)C(=O)[O-])[C@@H]([C@H]([C@H]1O[CH]1OC(=C[C@@H]([C@H]1O)O)C(=O)[O-])O)O OJSLFVXSYWEYPC-CPXHFYNKSA-K InChI=1S/C18H24O18/c19-2-1-3(13(25)26)32-17(4(2)20)34-10-6(22)8(24)18(36-12(10)15(29)30)35-9-5(21)7(23)16(31)33-11(9)14(27)28/h1-2,4-12,16-24,31H,(H,25,26)(H,27,28)(H,29,30)/p-3/t2-,4+,5+,6+,7+,8+,9?,10+,11-,12-,16?,17?,18?/m0/s1 cpd23427 MNXM14248 6-hydroxy-perillate 6-hydroxy-perillate C10H15O3 184 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=C)[CH]1CC[CH]([CH](C1)O)C(=O)[O-] MYINPIFJBYJQKQ-UHFFFAOYSA-M 37379 InChI=1S/C10H16O3/c1-6(2)7-3-4-8(10(12)13)9(11)5-7/h7-9,11H,1,3-5H2,2H3,(H,12,13)/p-1 CPD-12444 cpd23428 MNXM89527 beta-isopropenyl-pimelate beta-isopropenyl-pimelate C10H14O4 200 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCC[CH](C(=C)C)CC(=O)[O-] OOJAVYUZAPJSNQ-UHFFFAOYSA-L InChI=1S/C10H16O4/c1-7(2)8(6-10(13)14)4-3-5-9(11)12/h8H,1,3-6H2,2H3,(H,11,12)(H,13,14)/p-2 CPD-12445 cpd23429 MNXM487098 4-hydroxydihydrocinnamoyl-CoA 4-hydroxydihydrocinnamoyl-CoA C30H40N7O18P3S 915 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)CCc1ccc(cc1)O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O KGYNXBHEANIYOS-UHFFFAOYSA-J InChI=1S/C30H44N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-4,6-7,15-16,19,23-25,29,38,41-42H,5,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4 cpd23430 MNXM18754 isocholate isocholate C24H39O5 408 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)[O-])C)C)O)C BHQCQFFYRZLCQQ-UXWVVXDJSA-M HMDB00419 87735;88105 InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 CPD-12451 cpd23431 MNXM9997 3-dehydrocholate 3-dehydrocholate C24H37O5 406 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CCC(=O)C2)C OEKUSRBIIZNLHZ-DJDNIQJZSA-M HMDB00502;HMDB62680 87736;88108 InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 CPD-12452 cpd23432 MNXM45092 C20-C25 archaetidylinositol C20-C25 archaetidylinositol C54H90O11P 946 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C/C(=C\COC[CH](COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)[O-])OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C DRFUADABOVAILU-XEDRFWQKSA-M InChI=1S/C54H91O11P/c1-39(2)19-12-21-41(5)23-14-25-43(7)27-16-28-44(8)29-17-31-46(10)33-35-62-37-48(38-64-66(60,61)65-54-52(58)50(56)49(55)51(57)53(54)59)63-36-34-47(11)32-18-30-45(9)26-15-24-42(6)22-13-20-40(3)4/h19-20,23-24,27,29-30,33-34,48-59H,12-18,21-22,25-26,28,31-32,35-38H2,1-11H3,(H,60,61)/p-1/b41-23+,42-24+,43-27+,44-29+,45-30+,46-33+,47-34+/t48?,49-,50-,51+,52-,53-,54-/m1/s1 CPD-12455 cpd23433 MNXM45102 C25, C25 diether lipid C25, C25 diether lipid C59H98O11P 1014 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C/C(=C\COC[CH](COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)[O-])OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C JKMINFBFTJOCQS-ZFCYXEIBSA-M InChI=1S/C59H99O11P/c1-43(2)21-13-23-45(5)25-15-27-47(7)29-17-31-49(9)33-19-35-51(11)37-39-67-41-53(42-69-71(65,66)70-59-57(63)55(61)54(60)56(62)58(59)64)68-40-38-52(12)36-20-34-50(10)32-18-30-48(8)28-16-26-46(6)24-14-22-44(3)4/h21-22,25-26,29-30,33-34,37-38,53-64H,13-20,23-24,27-28,31-32,35-36,39-42H2,1-12H3,(H,65,66)/p-1/b45-25+,46-26+,47-29+,48-30+,49-33+,50-34+,51-37+,52-38+/t53?,54-,55-,56+,57-,58-,59-/m1/s1 CPD-12456 cpd23434 MNXM89550 (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E)-undecaprenyl diphosphate (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E)-undecaprenyl diphosphate C55H90O7P2 926 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(OP(=O)(O)[O-])[O-])/C)/C)/C)/C)/CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/C)/C NTXGVHCCXVHYCL-GTVVQKTFSA-K InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27-,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- CPD-12459 cpd23435 MNXM165284 (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42E)-dodecaprenyl diphosphate (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42E)-dodecaprenyl diphosphate C60H98O7P2 994 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(OP(=O)(O)[O-])[O-])/C)/C)/C)/C)/C)/CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/C)/C WURMRKUXTPWSRM-IKHYFIKWSA-K InChI=1S/C60H100O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,64,65)(H2,61,62,63)/p-3/b50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47- CPD-12460 cpd23436 MNXM3771 lychnose lychnose C24H42O21 666 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO[C@H]4O[C@H](CO)[C@@H]([C@@H]([C@H]4O)O)O)O[C@@H]([C@H]([C@@H]3O)O)CO)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O BNOGJEJAYILSFT-XNSRJBNMSA-N 27603;11370;19201;6588;815 InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-4-9-12(30)16(34)19(37)23(43-9)45-24(20(38)13(31)8(3-27)44-24)5-40-22-18(36)15(33)11(29)7(2-26)42-22/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 C08242 CPD-12462 cpd23437 MNXM21878 stellariose stellariose C30H52O26 828 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO[C@H]4O[C@H](CO)[C@@H]([C@@H]([C@H]4O)O)O)O[C@@H]([C@H]([C@@H]3O)O)CO)[C@@H]([C@H]([C@@H]2O[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)O)O)[C@@H]([C@H]([C@H]1O)O)O ICZWAMMJCYLYCP-GPDDMXDKSA-N InChI=1S/C30H52O26/c31-1-7-12(35)16(39)20(43)26(50-7)48-5-11-24(54-28-22(45)18(41)14(37)9(3-33)52-28)19(42)23(46)29(53-11)56-30(25(47)15(38)10(4-34)55-30)6-49-27-21(44)17(40)13(36)8(2-32)51-27/h7-29,31-47H,1-6H2/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16+,17+,18+,19-,20-,21-,22-,23-,24-,25+,26+,27+,28-,29-,30+/m1/s1 CPD-12463 cpd23438 MNXM19261 mediose mediose C24H42O21 666 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@@H]([C@H]([C@@H]3O)O)CO)[C@@H]([C@H]([C@@H]2O[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)O)O)[C@@H]([C@H]([C@H]1O)O)O BVEAURKQZJUQEC-DBZDMAJNSA-N InChI=1S/C24H42O21/c25-1-6-10(29)13(32)16(35)21(40-6)39-4-9-19(43-22-17(36)14(33)11(30)7(2-26)41-22)15(34)18(37)23(42-9)45-24(5-28)20(38)12(31)8(3-27)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13+,14+,15-,16-,17-,18-,19-,20+,21+,22-,23-,24+/m1/s1 CPD-12464 cpd23439 MNXM61403 menthene menthene C10H18 138 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CC[C@H](CC1)C(C)C FAMJUFMHYAFYNU-SNVBAGLBSA-N 134313 InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h4,8,10H,5-7H2,1-3H3/t10-/m1/s1 CPD-12466 cpd23440 MNXM74856 4-isopropylcyclohexenecarbaldehyde 4-isopropylcyclohexenecarbaldehyde C10H16O 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CC1=CC[CH](CC1)C(C)C AEVLWICMAHGAMS-UHFFFAOYSA-N HMDB35600 InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7-8,10H,4-6H2,1-2H3 CPD-12467 cpd23441 MNXM481928 3,3'-dinitrodiphenyl disulfide 3,3'-dinitrodiphenyl disulfide C12H8N2O4S2 308 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1cccc(c1)SSc1cccc(c1)N(=O)=O InChI=1S/C12H8N2O4S2/c15-13(16)9-3-1-5-11(7-9)19-20-12-6-2-4-10(8-12)14(17)18/h1-8H/CRV:13.5,14.5 cpd23442 MNXM48303 CTQ CTQ null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[C@H](C(=O)*)CSC1=CC(=O)C(=O)c2c1c(c[nH]2)C[C@@H](C(=O)*)N* XSFUAHVXCRYKEI-BQBZGAKWSA-N 73670 InChI=1S/C14H15N3O6S/c15-6(13(20)21)1-5-3-17-11-10(5)9(2-8(18)12(11)19)24-4-7(16)14(22)23/h2-3,6-7,17H,1,4,15-16H2,(H,20,21)(H,22,23)/t6-,7-/m0/s1 CPD-12470 cpd23443 MNXM488299 5-ethylphenazine 5-ethylphenazine null 305.328 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[n+]1c2ccccc2nc2c1cccc2.CCOS(=O)(=O)[O-] InChI=1S/C13H11N2.C2H6O4S/c1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15;1-2-6-7(3,4)5/h2-9H,1H3;2H2,1H3,(H,3,4,5)/q+1;/CRV:15+1;7.6 CPD-12472 cpd23444 MNXM681257 S-benzyl-L-cysteine sulfoxide S-benzyl-L-cysteine sulfoxide C10H13NO3S 227 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+][C@H](C(=O)[O-])CS(=O)Cc1ccccc1 OBQBHBOGTLPNJM-UHFFFAOYSA-N InChI=1S/C10H13NO3S/c11-9(10(12)13)7-15(14)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13) cpd23445 MNXM20397 S-benzyl phenylmethanethiosulfinate S-benzyl phenylmethanethiosulfinate C14H14OS2 262 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=S(Cc1ccccc1)SCc1ccccc1 VUJONJHZKSZFSA-UHFFFAOYSA-N InChI=1S/C14H14OS2/c15-17(12-14-9-5-2-6-10-14)16-11-13-7-3-1-4-8-13/h1-10H,11-12H2 CPD-12487 cpd23446 MNXM36665 3-methylurate 3-methylurate C6H6N4O3 182 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1[nH]c2c([nH]1)c(=O)[nH]c(=O)n2C ODCYDGXXCHTFIR-UHFFFAOYSA-M HMDB01970 InChI=1S/C6H6N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h1H3,(H2,7,8,12)(H,9,11,13)/p-1 CPD-12489 cpd23447 MNXM18978 (Z) phenylmethanethial S-oxide (Z) phenylmethanethial S-oxide C7H7OS 139 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=S=Cc1ccccc1 InChI=1S/C7H6OS/c8-9-6-7-4-2-1-3-5-7/h1-6H/q-1/CRV:8-1,9.3 CPD-12490 cpd23448 MNXM7644 PMSA PMSA C7H8OS 140 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OSCc1ccccc1 PWRKXLBZLTYQGN-UHFFFAOYSA-N InChI=1S/C7H8OS/c8-9-6-7-4-2-1-3-5-7/h1-5,8H,6H2 CPD-12491 cpd23449 MNXM468642 2,3-Dimethoxy-5-methyl-6-(geranylgeranyl)-1,4-benzoquinone 2,3-Dimethoxy-5-methyl-6-(geranylgeranyl)-1,4-benzoquinone C29H42O4 454 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC1=C(OC)C(=O)[CH](/C(=C\C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C1=O)C XGCJRRDNIMSYNC-INVBOZNNSA-N HMDB06710 InChI=1S/C29H42O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)18-19-25-24(6)26(30)28(32-7)29(33-8)27(25)31/h12,14,16,18H,9-11,13,15,17,19H2,1-8H3/b21-14+,22-16+,23-18+ CPD-12492 cpd23450 MNXM62258 MMP MMP C9H12N3O9P 339 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc(c1[O-])C(=O)N)COP(=O)([O-])[O-] KTKAFSMJDTUUAN-UUOKFMHZSA-L 44240 InChI=1S/C9H14N3O9P/c10-7(15)4-8(16)12(2-11-4)9-6(14)5(13)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,13-14,16H,1H2,(H2,10,15)(H2,17,18,19)/p-2/t3-,5-,6-,9-/m1/s1 CPD-12503 cpd23451 MNXM19402 bredinin bredinin C9H13N3O6 259 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(c1[O-])C(=O)N HZQDCMWJEBCWBR-UUOKFMHZSA-N HMDB41934 31858 InChI=1S/C9H13N3O6/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9/h2-3,5-6,9,13-15,17H,1H2,(H2,10,16)/t3-,5-,6-,9-/m1/s1 CPD-12504 cpd23452 MNXM9536 1,3,7,9-tetramethylurate 1,3,7,9-tetramethylurate C9H12N4O3 224 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cn1c(=O)n(C)c2c(c1=O)n(C)c(=O)n2C QGDOQULISIQFHQ-UHFFFAOYSA-N HMDB04328 InChI=1S/C9H12N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h1-4H3 CPD-12505 cpd23453 MNXM12494 O(2),1,7,9-tetramethylurate O(2),1,7,9-tetramethylurate C9H12N4O3 224 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1nc2n(C)c(=O)n(c2c(=O)n1C)C ZVQXCXPGLSBNCX-UHFFFAOYSA-N InChI=1S/C9H12N4O3/c1-11-5-6(12(2)9(11)15)10-8(16-4)13(3)7(5)14/h1-4H3 CPD-12506 cpd23454 MNXM20002 O(2),1,9-trimethylurate O(2),1,9-trimethylurate C8H10N4O3 210 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1nc2c(c(=O)n1C)[nH]c(=O)n2C IDVFNSHOEYLXJD-UHFFFAOYSA-N InChI=1S/C8H10N4O3/c1-11-5-4(9-7(11)14)6(13)12(2)8(10-5)15-3/h1-3H3,(H,9,14) CPD-12507 cpd23455 MNXM722358 UDP-alpha-L-arabinofuranose UDP-alpha-L-arabinofuranose C14H20N2O16P2 536 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-] QGNZSCRNMXQWNR-YDXBSWQDSA-L InChI=1S/C14H22N2O16P2/c17-3-5-8(19)11(22)13(30-5)31-34(26,27)32-33(24,25)28-4-6-9(20)10(21)12(29-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t5-,6+,8-,9+,10+,11+,12+,13-/m0/s1 CPD-12512 cpd23456 MNXM722359 UDP-alpha-L-arabinopyranose UDP-alpha-L-arabinopyranose C14H20N2O16P2 536 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[O-])[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O DQQDLYVHOTZLOR-YDXBSWQDSA-L InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t5-,6+,8-,9+,10+,11+,12+,13-/m0/s1 CPD-12514 cpd23457 MNXM3634 IdoA IdoA C6H9O7 194 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O AEMOLEFTQBMNLQ-VCSGLWQLSA-M 43394 InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4+,6+/m0/s1 CPD-12515 cpd23458 MNXM587374 N-acetyl-beta-D-galactosamine 4-sulfate N-acetyl-beta-D-galactosamine 4-sulfate C8H14NO9S 301 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1OS(=O)(=O)[O-])O)NC(=O)C HMDB00781 InChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7+,8-/m1/s1/CRV:19.6 CPD-12516 cpd23459 MNXM480753 2-O-sulfated iduronate 2-O-sulfated iduronate C6H8O10S 274 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@H]1OS(=O)(=O)[O-])O)O InChI=1S/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2-,3+,4+,6+/m0/s1/CRV:17.6 cpd23460 MNXM34205 2'-deoxyuridine 5'-alpha,beta-imido-diphosphate 2'-deoxyuridine 5'-alpha,beta-imido-diphosphate C9H14N3O10P2 389 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(NP(=O)([O-])[O-])[O-])n1ccc(=O)[nH]c1=O COFNIXBQVWFHTR-SHYZEUOFSA-K 42308 InChI=1S/C9H15N3O10P2/c13-5-3-8(12-2-1-7(14)10-9(12)15)22-6(5)4-21-24(19,20)11-23(16,17)18/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H4,11,16,17,18,19,20)/p-3/t5-,6+,8+/m0/s1 CPD-12520 cpd23461 MNXM4445 alpha-D-galacturonate alpha-D-galacturonate C6H9O7 194 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@H]1O)O)O AEMOLEFTQBMNLQ-BKBMJHBISA-M HMDB03363 33885;22384;33884;40543;58658 InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6-/m0/s1 CPD-12523 cpd23462 MNXM63470 N-acetyl-D-galactosamine 4,6-bissulfate N-acetyl-D-galactosamine 4,6-bissulfate C8H13NO12S2 381 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@H]1[C@H](O)O[C@@H]([C@@H]([C@@H]1O)OS(=O)(=O)[O-])COS(=O)(=O)[O-] InChI=1S/C8H15NO12S2/c1-3(10)9-5-6(11)7(21-23(16,17)18)4(20-8(5)12)2-19-22(13,14)15/h4-8,11-12H,2H2,1H3,(H,9,10)(H,13,14,15)(H,16,17,18)/t4-,5-,6-,7+,8-/m1/s1/CRV:22.6,23.6 CPD-12526 cpd23463 MNXM35381 2-O-sulfo-beta-D-glucuronate 2-O-sulfo-beta-D-glucuronate C6H8O10S 274 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1OS(=O)(=O)[O-])O)O InChI=1S/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2-,3-,4+,6+/m0/s1/CRV:17.6 CPD-12527 cpd23464 MNXM525913 GlcNS GlcNS C6H12NO8S 259 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)NS(=O)(=O)[O-] InChI=1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/t2-,3-,4-,5-,6+/m1/s1/CRV:16.6 cpd23465 MNXM480647 2-N,6-O-disulfo-alpha-D-glucosamine 2-N,6-O-disulfo-alpha-D-glucosamine C6H11NO11S2 339 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@H]1NS(=O)(=O)[O-])O)O InChI=1S/C6H13NO11S2/c8-4-2(1-17-20(14,15)16)18-6(10)3(5(4)9)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/t2-,3-,4-,5-,6+/m1/s1/CRV:19.6,20.6 CPD-12533 cpd23466 MNXM491241 alpha-D-fructuronate alpha-D-fructuronate C6H9O7 194 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@]1(O)O[C@@H]([C@H]([C@@H]1O)O)C(=O)[O-] PTCIWUZVDIQTOW-SYXVZTBSSA-M 47948;59882 InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/p-1/t2-,3+,4+,6+/m1/s1 CPD-12536 cpd23467 MNXM491856 beta-D-fructuronate beta-D-fructuronate C6H9O7 194 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@@]1(O)O[C@@H]([C@H]([C@@H]1O)O)C(=O)[O-] PTCIWUZVDIQTOW-SHPLCBCASA-M 47949;59883 InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/p-1/t2-,3+,4+,6-/m1/s1 CPD-12537 cpd23468 MNXM41168 alpha-D-glucosamine alpha-D-glucosamine C6H14NO5 179 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)[NH3+] MSWZFWKMSRAUBD-UKFBFLRUSA-O 44678;35185;44674 InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4-,5-,6+/m1/s1 CPD-12538 cpd23469 MNXM97255 N-acetyl-alpha-D-glucosamine N-acetyl-alpha-D-glucosamine C8H15NO6 221 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C OVRNDRQMDRJTHS-PVFLNQBWSA-N 44278 InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1 C20328 CPD-12541 cpd23470 MNXM491273 alpha-D-glucosamine 6-O-sulfate alpha-D-glucosamine 6-O-sulfate C6H13NO8S 259 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COS(=O)(=O)[O-])O[C@@H]([C@@H]([C@H]1O)[NH3+])O InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6+/m1/s1/CRV:16.6 cpd23471 MNXM480646 2-N,3-O-disulfo-alpha-D-glucosamine 2-N,3-O-disulfo-alpha-D-glucosamine C6H11NO11S2 339 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)OS(=O)(=O)[O-])NS(=O)(=O)[O-] InChI=1S/C6H13NO11S2/c8-1-2-4(9)5(18-20(14,15)16)3(6(10)17-2)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/t2-,3-,4-,5-,6+/m1/s1/CRV:19.6,20.6 cpd23472 MNXM35902 3'-azido-3'-deoxythymidine 5'phosphate 3'-azido-3'-deoxythymidine 5'phosphate C10H12N5O7P 347 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [N-]=[N+]=N[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])n1cc(C)c(=O)[nH]c1=O InChI=1S/C10H14N5O7P/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(22-8)4-21-23(18,19)20/h3,6-8H,2,4H2,1H3,(H,12,16,17)(H2,18,19,20)/t6-,7+,8+/m0/s1/CRV:14.5 CPD-12546 cpd23473 MNXM483660 3-benzosemiquinone 3-benzosemiquinone C6H6O2 110 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cccc(c1)[O] InChI=1S/C6H5O2/c7-5-2-1-3-6(8)4-5/h1-4,7H/CRV:8d CPD-12561 cpd23474 MNXM491364 alpha-N-acetyl-D-glucosamine 3-O-sulfate alpha-N-acetyl-D-glucosamine 3-O-sulfate C8H14NO9S 301 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)OS(=O)(=O)[O-])NC(=O)C InChI=1S/C8H15NO9S/c1-3(11)9-5-7(18-19(14,15)16)6(12)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7-,8+/m1/s1/CRV:19.6 cpd23475 MNXM78254 1,2-diaminopropane 1,2-diaminopropane C3H12N2 74 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [NH3+]C[CH]([NH3+])C AOHJOMMDDJHIJH-UHFFFAOYSA-P HMDB13136 30630 InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3/p+2 CPD-12574 cpd23476 MNXM12498 O-citryl-L-serine O-citryl-L-serine C9H11NO9 279 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(CC(C(=O)[O-])(CC(=O)[O-])O)OC[C@@H](C(=O)[O-])[NH3+] VUCUBBUVSXVGGY-HBSVBABPSA-L InChI=1S/C9H13NO9/c10-4(7(14)15)3-19-6(13)2-9(18,8(16)17)1-5(11)12/h4,18H,1-3,10H2,(H,11,12)(H,14,15)(H,16,17)/p-2/t4-,9?/m0/s1 CPD-12576 cpd23477 MNXM8952 O-citryl-ethanolamine O-citryl-ethanolamine C8H12NO7 235 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [NH3+]CCOC(=O)CC(C(=O)[O-])(CC(=O)[O-])O NUXSZBCGZWMACN-UHFFFAOYSA-M InChI=1S/C8H13NO7/c9-1-2-16-6(12)4-8(15,7(13)14)3-5(10)11/h15H,1-4,9H2,(H,10,11)(H,13,14)/p-1 CPD-12577 cpd23478 MNXM8538 diaminobutyryl-citryl-ethanolamine diaminobutyryl-citryl-ethanolamine C12H21N3O8 335 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(CC(=O)OCC[NH3+])(CC(=O)NCC[CH]([NH3+])C(=O)[O-])O LSPLPRKUZOPVTF-UHFFFAOYSA-N InChI=1S/C12H21N3O8/c13-2-4-23-9(17)6-12(22,11(20)21)5-8(16)15-3-1-7(14)10(18)19/h7,22H,1-6,13-14H2,(H,15,16)(H,18,19)(H,20,21) CPD-12578 cpd23479 MNXM13286 alpha-ketoglutaryl-diaminobutyryl-citryl-ethanolamine alpha-ketoglutaryl-diaminobutyryl-citryl-ethanolamine C17H23N3O12 463 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [NH3+]CCOC(=O)CC(C(=O)[O-])(CC(=O)NCC[CH](N1C(=O)CCC1(O)C(=O)[O-])C(=O)[O-])O XDMDJXGKRPSSPK-UHFFFAOYSA-L InChI=1S/C17H25N3O12/c18-4-6-32-12(23)8-16(30,14(26)27)7-10(21)19-5-2-9(13(24)25)20-11(22)1-3-17(20,31)15(28)29/h9,30-31H,1-8,18H2,(H,19,21)(H,24,25)(H,26,27)(H,28,29)/p-2 CPD-12579 cpd23480 MNXM11357 diaminobutyryl-citryl-ethanolamino-alpha-ketoglutarate diaminobutyryl-citryl-ethanolamino-alpha-ketoglutarate C17H23N3O12 463 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(CC(C(=O)[O-])(CC(=O)NCC[CH](C(=O)[O-])[NH3+])O)OCCN1C(=O)CCC1(O)C(=O)[O-] VUKVSABSXJCFCP-UHFFFAOYSA-L InChI=1S/C17H25N3O12/c18-9(13(24)25)2-4-19-10(21)7-16(30,14(26)27)8-12(23)32-6-5-20-11(22)1-3-17(20,31)15(28)29/h9,30-31H,1-8,18H2,(H,19,21)(H,24,25)(H,26,27)(H,28,29)/p-2 CPD-12580 cpd23481 MNXM46691 chrysobactin chrysobactin C16H23N3O7 369 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]CCCC[CH](C(=O)N[CH](C(=O)[O-])CO)NC(=O)c1cccc(c1O)O NNTXFOAPABMVEG-MNOVXSKESA-N 61345 InChI=1S/C16H23N3O7/c17-7-2-1-5-10(15(24)19-11(8-20)16(25)26)18-14(23)9-4-3-6-12(21)13(9)22/h3-4,6,10-11,20-22H,1-2,5,7-8,17H2,(H,18,23)(H,19,24)(H,25,26)/t10-,11+/m1/s1 CPD-12582 cpd23482 MNXM18575 hyaluronate beta1,4 oligosaccharide hyaluronate beta1,4 oligosaccharide C14H22NO12 397 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@H](O[CH]([C@@H]([C@H]2O)O)O)C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)NC(=O)C LJKKEBYAXYCTNF-GIXQJHCPSA-M InChI=1S/C14H23NO12/c1-3(17)15-5-7(19)6(18)4(2-16)25-14(5)27-10-8(20)9(21)13(24)26-11(10)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/p-1/t4-,5-,6-,7-,8-,9-,10+,11+,13-,14+/m1/s1 C00518 ha HYALURONATE cpd23483 MNXM12483 norsolorinate anthrone norsolorinate anthrone C20H20O6 356 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCC(=O)c1c(O)cc2c(c1O)C(=O)c1c(C2)cc(cc1O)O CIFXLTLZYCPTJK-UHFFFAOYSA-M 71345;71354;77904 InChI=1S/C20H20O6/c1-2-3-4-5-13(22)18-14(23)8-11-6-10-7-12(21)9-15(24)16(10)19(25)17(11)20(18)26/h7-9,21,23-24,26H,2-6H2,1H3/p-1 C20453 CPD-12588 cpd23484 MNXM82705 staphyloferrin A staphyloferrin A C17H19N2O14 480 ModelSEED -5 1 0 null 0 10000000 10000000 null null null O=C(CC(C(=O)[O-])(CC(=O)[O-])O)NCCC[C@H](C(=O)[O-])NC(=O)CC(C(=O)[O-])(CC(=O)[O-])O VJSIXUQLTJCRCS-PJPOUAMNSA-I 84711 InChI=1S/C17H24N2O14/c20-9(4-16(32,14(28)29)6-11(22)23)18-3-1-2-8(13(26)27)19-10(21)5-17(33,15(30)31)7-12(24)25/h8,32-33H,1-7H2,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)/p-5/t8-,16?,17?/m1/s1 CPD-12589 cpd23485 MNXM82706 staphyloferrin B staphyloferrin B C16H22N4O11 448 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(CCC(=O)C(=O)[O-])NCCNC(=O)CC(C(=O)[O-])(CC(=O)NC[CH](C(=O)[O-])[NH3+])O SIAZVTIHOHTZDD-PWJLMRLQSA-L 134612 InChI=1S/C16H24N4O11/c17-8(13(25)26)7-20-12(24)6-16(31,15(29)30)5-11(23)19-4-3-18-10(22)2-1-9(21)14(27)28/h8,31H,1-7,17H2,(H,18,22)(H,19,23)(H,20,24)(H,25,26)(H,27,28)(H,29,30)/p-2/t8-,16-/m0/s1 CPD-12590 cpd23486 MNXM40797 (E,E,E)-geranylgeranyl cysteine (E,E,E)-geranylgeranyl cysteine C23H39NO2S 393 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CSC[CH](C(=O)[O-])[NH3+])/C)/CC/C=C(/CCC=C(C)C)\C ZVHYBHXYDZELLD-YKBIRWAZSA-N InChI=1S/C23H39NO2S/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-27-17-22(24)23(25)26/h9,11,13,15,22H,6-8,10,12,14,16-17,24H2,1-5H3,(H,25,26)/b19-11+,20-13+,21-15+ CPD-12591 cpd23487 MNXM63505 AFC AFC C20H32NO3S 367 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C/C(=C\CSC[C@@H](C(=O)[O-])NC(=O)C)/CC/C=C(/CCC=C(C)C)\C XTURYZYJYQRJDO-BNAHBJSTSA-M 94750 InChI=1S/C20H33NO3S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-25-14-19(20(23)24)21-18(5)22/h8,10,12,19H,6-7,9,11,13-14H2,1-5H3,(H,21,22)(H,23,24)/p-1/b16-10+,17-12+/t19-/m0/s1 CPD-12592 cpd23488 MNXM8272 (2E,6E,10E)-geranylgeranyl monophosphate (2E,6E,10E)-geranylgeranyl monophosphate C20H33O4P 370 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/COP(=O)([O-])[O-])/C)/CC/C=C(/CCC=C(C)C)\C VHUBNUSXPIJYSG-QIRCYJPOSA-L InChI=1S/C20H35O4P/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-24-25(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H2,21,22,23)/p-2/b18-11+,19-13+,20-15+ CPD-12594 cpd23489 MNXM18123 1,5-glucarolactone 1,5-glucarolactone C6H7O7 192 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@H]1C(=O)O[C@@H]([C@H]([C@@H]1O)O)C(=O)[O-] YLKFQNUGXOLRNI-QDQPNEQZSA-M 83384;84191 InChI=1S/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,7-9H,(H,10,11)/p-1/t1-,2-,3+,4-/m0/s1 C20890 CPD-12595 cpd23490 MNXM174094 (isocyanomethyl)benzene (isocyanomethyl)benzene C8H8N 118 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C#[N+]Cc1ccccc1 InChI=1S/C8H7N/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2/CRV:1-1,9+1 cpd23491 MNXM63690 N-butylformamide N-butylformamide C5H11NO 101 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCNC=O QQGNLKJAIVSNCO-UHFFFAOYSA-N HMDB62600 84287 InChI=1S/C5H11NO/c1-2-3-4-6-5-7/h5H,2-4H2,1H3,(H,6,7) CPD-12598 cpd23492 MNXM480322 2-isocyano-naphthalene 2-isocyano-naphthalene C11H8N 154 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C#[N+]c1ccc2c(c1)cccc2 InChI=1S/C11H7N/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H/CRV:1-1,12+1 cpd23493 MNXM34850 2-amino-4-phosphonobutanoate 2-amino-4-phosphonobutanoate C4H9NO5P 183 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](CCP(=O)(O)[O-])[NH3+] DDOQBQRIEWHWBT-UHFFFAOYSA-M InChI=1S/C4H10NO5P/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/p-1 CPD-12608 cpd23494 MNXM11374 (S)-4',7-dihydroxyisoflavanone (S)-4',7-dihydroxyisoflavanone C15H12O4 256 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(cc1)[C@H]1COc2c(C1=O)ccc(c2)O JHYXBPPMXZIHKG-CYBMUJFWSA-N InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,16-17H,8H2/t13-/m1/s1 CPD-12609 cpd23495 MNXM34944 2-chloro-5-hydroxylaminophenol 2-chloro-5-hydroxylaminophenol C6H6ClNO2 159 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ONc1cccc(c1O)Cl WVNYAOFZOVIPNB-UHFFFAOYSA-N InChI=1S/C6H6ClNO2/c7-4-2-1-3-5(8-10)6(4)9/h1-3,8-10H CPD-12618 cpd23496 MNXM8881 3-(8'Z,11' E,13' Z-pentadecatrienyl )catechol 3-(8'Z,11' E,13' Z-pentadecatrienyl )catechol C21H30O2 314 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C\C=C\C/C=C\CCCCCCCc1cccc(c1O)O IYROWZYPEIMDDN-XTUOKWOTSA-N InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h2-5,7-8,15,17-18,22-23H,6,9-14,16H2,1H3/b3-2-,5-4+,8-7- CPD-12620 cpd23497 MNXM527295 IBA-Glc IBA-Glc C18H23NO7 365 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC(=O)CCCc2c[nH]c3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O CIJFFKOICMQHCH-SRKZOOFXSA-N InChI=1S/C18H23NO7/c20-9-13-15(22)16(23)17(24)18(25-13)26-14(21)7-3-4-10-8-19-12-6-2-1-5-11(10)12/h1-2,5-6,8,13,15-20,22-24H,3-4,7,9H2/t13-,15-,16+,17-,18?/m1/s1 cpd23498 MNXM17300 14'-(3,4-dihydroxy-5'-alkenyl) phenyl-3-[9'E,11' E,13' Z-pentacatrienl]catechol 14'-(3,4-dihydroxy-5'-alkenyl) phenyl-3-[9'E,11' E,13' Z-pentacatrienl]catechol C42H58O4 626 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC/C=C/C=C/C=C\CCCCCCCc1c(ccc(c1O)O)[CH](/C=C/C=C/C=C\CCCCCCCc1cccc(c1O)O)C RIAWVQFBXPMMDD-WDTFGNNBSA-N InChI=1S/C42H58O4/c1-3-4-5-6-7-8-9-10-14-17-20-23-26-31-38-37(33-34-40(44)42(38)46)35(2)28-24-21-18-15-12-11-13-16-19-22-25-29-36-30-27-32-39(43)41(36)45/h4-9,12,15,18,21,24,27-28,30,32-35,43-46H,3,10-11,13-14,16-17,19-20,22-23,25-26,29,31H2,1-2H3/b5-4+,7-6+,9-8-,15-12-,21-18+,28-24+ CPD-12622 cpd23499 MNXM13812 1,1'-dihydroxy-1,1',2,2'-tetrahydroneurosporene 1,1'-dihydroxy-1,1',2,2'-tetrahydroneurosporene C40H62O2 574 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCCC(O)(C)C)/C)/C)/C)/C=C/C=C(/CC/C=C(/CCCC(O)(C)C)\C)\C YBUVIHJIZVAODP-ZDVIUYNHSA-N InChI=1S/C40H62O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-15,19-25,27-28,41-42H,16-18,26,29-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ CPD-12626 cpd23500 MNXM12921 2-O-beta-glucopyranosylsalicylic acid 2-O-beta-glucopyranosylsalicylic acid C13H15O8 300 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2ccccc2C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O TZPBMNKOLMSJPF-BZNQNGANSA-M InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/p-1/t8-,9-,10+,11-,13-/m1/s1 CPD-12628 cpd23501 MNXM21683 2-hydroxybenzoic acid glucose ester 2-hydroxybenzoic acid glucose ester C13H16O8 300 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC(=O)c2ccccc2O)[C@@H]([C@H]([C@@H]1O)O)O XNHKMZHWRNMFCU-HMUNZLOLSA-N InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-3-1-2-4-7(6)15/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1 CPD-12629 cpd23502 MNXM16237 benzenecarboxylic acid beta-D-glucose ester benzenecarboxylic acid beta-D-glucose ester C13H16O7 284 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC(=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O LVFCLUMIBMHAFL-HMUNZLOLSA-N InChI=1S/C13H16O7/c14-6-8-9(15)10(16)11(17)13(19-8)20-12(18)7-4-2-1-3-5-7/h1-5,8-11,13-17H,6H2/t8-,9-,10+,11-,13+/m1/s1 CPD-12630 cpd23503 MNXM489466 8'-(3,4-dihydroxy-5-alkenyl)phenyl-3-[9'E,11'E-pentadecatrienyl]catechol 8'-(3,4-dihydroxy-5-alkenyl)phenyl-3-[9'E,11'E-pentadecatrienyl]catechol C42H58O4 626 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C\C=C\C=C\[CH](c1cc(CCCCCCCC/C=C\C=C\C=C/C)c(c(c1)O)O)CCCCCCCc1cccc(c1O)O RRISDBXWLOLICW-KNMUPULGSA-N InChI=1S/C42H58O4/c1-3-5-7-9-10-11-12-13-14-15-16-19-25-30-37-33-38(34-40(44)42(37)46)35(27-22-18-8-6-4-2)28-23-20-17-21-24-29-36-31-26-32-39(43)41(36)45/h3-11,18,22,26-27,31-35,43-46H,12-17,19-21,23-25,28-30H2,1-2H3/b5-3+,6-4+,9-7+,11-10+,18-8+,27-22+ cpd23504 MNXM478505 2-amino-4-({1-[(carboxymethyl)carbamoyl]-2-{[cyano(1H-indol-3-yl)methyl]sulfanyl}ethyl}carbamoyl)butanoic acid 2-amino-4-({1-[(carboxymethyl)carbamoyl]-2-{[cyano(1H-indol-3-yl)methyl]sulfanyl}ethyl}carbamoyl)butanoic acid C20H22N5O6S 461 ModelSEED -1 1 0 null 0 10000000 10000000 null null null N#C[CH](c1c[nH]c2c1cccc2)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] IYKWLNJKMRZQJG-UHFFFAOYSA-M InChI=1S/C20H23N5O6S/c21-7-16(12-8-23-14-4-2-1-3-11(12)14)32-10-15(19(29)24-9-18(27)28)25-17(26)6-5-13(22)20(30)31/h1-4,8,13,15-16,23H,5-6,9-10,22H2,(H,24,29)(H,25,26)(H,27,28)(H,30,31)/p-1 cpd23505 MNXM478506 2-amino-4-[(1-carboxy-2-{[cyano(1H-indol-3-yl)methyl]sulfanyl}ethyl)carbamoyl]butanoic acid 2-amino-4-[(1-carboxy-2-{[cyano(1H-indol-3-yl)methyl]sulfanyl}ethyl)carbamoyl]butanoic acid C18H19N4O5S 404 ModelSEED -1 1 0 null 0 10000000 10000000 null null null N#C[CH](c1c[nH]c2c1cccc2)SC[C@@H](C(=O)NCC(=O)[O-])[NH3+] FGSKBDHSKRORJJ-UHFFFAOYSA-M InChI=1S/C18H20N4O5S/c19-7-15(11-8-21-13-4-2-1-3-10(11)13)28-9-14(18(26)27)22-16(23)6-5-12(20)17(24)25/h1-4,8,12,14-15,21H,5-6,9,20H2,(H,22,23)(H,24,25)(H,26,27)/p-1 cpd23506 MNXM478477 2-amino-3-{[cyano(1H-indol-3-yl)methyl]sulfanyl}propanoic acid 2-amino-3-{[cyano(1H-indol-3-yl)methyl]sulfanyl}propanoic acid C13H13N3O2S 275 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#C[CH](c1c[nH]c2c1cccc2)SC[C@@H](C(=O)[O-])[NH3+] XNBDZHNCVGUXMR-UHFFFAOYSA-N InChI=1S/C13H13N3O2S/c14-5-12(19-7-10(15)13(17)18)9-6-16-11-4-2-1-3-8(9)11/h1-4,6,10,12,16H,7,15H2,(H,17,18) cpd23507 MNXM507013 CPD-12642 CPD-12642 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC(=O)C* cpd23508 MNXM9617 1-hydroxycumene 1-hydroxycumene C9H12O 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(c1ccccc1)(O)C BDCFWIDZNLCTMF-UHFFFAOYSA-N 131607 InChI=1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3 CPD-12643 cpd23509 MNXM13935 1-palmitoyl-2-vernoloyl-phosphatidylcholine 1-palmitoyl-2-vernoloyl-phosphatidylcholine C42H80NO9P 773 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C[CH]1O[CH]1CCCCC)COP(=O)(OCC[N+](C)(C)C)[O-] InChI=1S/C42H80NO9P/c1-6-8-10-11-12-13-14-15-16-17-21-24-28-32-41(44)48-36-38(37-50-53(46,47)49-35-34-43(3,4)5)51-42(45)33-29-25-22-19-18-20-23-27-31-40-39(52-40)30-26-9-7-2/h23,27,38-40H,6-22,24-26,28-37H2,1-5H3/b27-23-/CRV:43+1,46-1 CPD-12644 cpd23510 MNXM162872 (11Z,14Z,17Z)-icosa-11,14,17-trienoyl-CoA (11Z,14Z,17Z)-icosa-11,14,17-trienoyl-CoA C41H64N7O17P3S 1055 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](C(COP(=O)(OP(=O)(OC[C@@H]1O[C@@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O BVBYYRVLCDMZNJ-SKYNJMBCSA-J InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,28-30,34-36,40,51-52H,4,7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b6-5-,9-8-,12-11-/t30-,34+,35+,36?,40-/m0/s1 CPD-12647 cpd23511 MNXM13595 (5Z,11Z,14Z)-icosa-5,11,14-trienoyl-CoA (5Z,11Z,14Z)-icosa-5,11,14-trienoyl-CoA C41H64N7O17P3S 1055 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCC/C=C\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O DCYIEPVBULEBTJ-URMZFEJISA-J 78663;82740 InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,17-18,28-30,34-36,40,51-52H,4-7,10,13-16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b9-8-,12-11-,18-17-/t30-,34-,35-,36+,40-/m1/s1 C21082 CPD-12648 cpd23512 MNXM13596 (5Z,11Z,14Z,17Z)-icosa-5,11,14,17-tetraenoyl-CoA (5Z,11Z,14Z,17Z)-icosa-5,11,14,17-tetraenoyl-CoA C41H62N7O17P3S 1053 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C/C=C\CCCC/C=C\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O NZYUEBLTGZPFJL-JZLOKNPHSA-J 78664;82741 InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,17-18,28-30,34-36,40,51-52H,4,7,10,13-16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b6-5-,9-8-,12-11-,18-17-/t30-,34-,35-,36+,40-/m1/s1 C21083 CPD-12649 cpd23513 MNXM35163 2-(2-Hydroxy-phenyl)-chroman-4-one 2-(2-Hydroxy-phenyl)-chroman-4-one C15H12O6 288 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc(O)c2c(c1)C(=O)C[CH](O2)c1cccc(c1O)O IPJPEHHOBJDDIZ-UHFFFAOYSA-N InChI=1S/C15H12O6/c16-7-4-9-11(18)6-13(21-15(9)12(19)5-7)8-2-1-3-10(17)14(8)20/h1-5,13,16-17,19-20H,6H2 cpd23514 MNXM15100 9,12-(Z,Z)-octadecadien-6-ynoate 9,12-(Z,Z)-octadecadien-6-ynoate C18H27O2 276 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CC#CCCCCC(=O)[O-] UECZBRRJYAZMDX-HZJYTTRNSA-M 86506 InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11,14-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9- CPD-12652 cpd23515 MNXM15099 9,12,15-(Z,Z,Z)-octadecatrien-6-ynoate 9,12,15-(Z,Z,Z)-octadecatrien-6-ynoate C18H25O2 274 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C/C=C\CC#CCCCCC(=O)[O-] UXMMIMGEKFYPFK-PDBXOOCHSA-M 65768 InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11,14-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9- CPD-12654 cpd23516 MNXM114417 dibenzoylmethane dibenzoylmethane C15H12O7 304 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(cc1)C(=O)CC(=O)c1c(O)cc(cc1O)O LYBOINSLCFYPDG-UHFFFAOYSA-M 75418 InChI=1S/C15H12O6/c16-9-3-1-8(2-4-9)11(18)7-14(21)15-12(19)5-10(17)6-13(15)20/h1-6,16-17,19-20H,7H2/p-1 CPD-12655 cpd23517 MNXM114467 C-glucosyl-2-hydroxyflavanone C-glucosyl-2-hydroxyflavanone C21H22O12 466 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c(c1O)C(=O)CC(=O)c1ccc(cc1)O)O GCEHZSFCBPUADZ-VJXVFPJBSA-M InChI=1S/C21H22O11/c22-7-14-17(28)19(30)20(31)21(32-14)16-13(27)6-12(26)15(18(16)29)11(25)5-10(24)8-1-3-9(23)4-2-8/h1-4,6,14,17,19-23,26-31H,5,7H2/p-1/t14-,17-,19+,20-,21+/m1/s1 CPD-12656;CPD-15088 cpd23518 MNXM14142 2,5-dihydroxybenzoate 2-O-beta-D-glucoside 2,5-dihydroxybenzoate 2-O-beta-D-glucoside C13H15O9 316 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2ccc(cc2C(=O)[O-])O)[C@@H]([C@H]([C@@H]1O)O)O GEZJVEGHJRPQEX-BZNQNGANSA-M InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-7-2-1-5(15)3-6(7)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/p-1/t8-,9-,10+,11-,13-/m1/s1 CPD-12663 cpd23519 MNXM14143 2,5-dihydroxybenzoate 5-O-beta-D-glucoside 2,5-dihydroxybenzoate 5-O-beta-D-glucoside C13H15O9 316 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2ccc(c(c2)C(=O)[O-])O)[C@@H]([C@H]([C@@H]1O)O)O CBTFERBMQQAROP-BZNQNGANSA-M InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-5-1-2-7(15)6(3-5)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/p-1/t8-,9-,10+,11-,13-/m1/s1 CPD-12665 cpd23520 MNXM51894 9-octadecenal 9-octadecenal C18H34O 266 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC=O HMDB30965 23904 CPD-12667 cpd23521 MNXM16611 CDP-2-glycerol CDP-2-glycerol C12H19N3O13P2 477 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OCC(OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)[O-])[O-])CO YPKWBIWRQWQACN-QCNRFFRDSA-L InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(26-11)5-25-29(21,22)28-30(23,24)27-6(3-16)4-17/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/p-2/t7-,9-,10-,11-/m1/s1 CPD-12670 cpd23522 MNXM10294 5-chloro-5-deoxy-D-ribose 5-chloro-5-deoxy-D-ribose C5H9ClO4 168 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC[C@H]([C@H]([C@H](C=O)O)O)O KDUJLBVYFZOEJP-MROZADKFSA-N InChI=1S/C5H9ClO4/c6-1-3(8)5(10)4(9)2-7/h2-5,8-10H,1H2/t3-,4+,5-/m1/s1 CPD-12671 cpd23523 MNXM10293 5-chloro-5-deoxy-D-ribono-gamma-lactone 5-chloro-5-deoxy-D-ribono-gamma-lactone C5H7ClO4 166 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC[CH]1OC(=O)[C@@H]([C@@H]1O)O CBQUKTYYJALFIT-FJWSOENFSA-N InChI=1S/C5H7ClO4/c6-1-2-3(7)4(8)5(9)10-2/h2-4,7-8H,1H2/t2?,3-,4-/m1/s1 CPD-12672 cpd23524 MNXM10292 5-chloro-5-deoxy-D-ribonate 5-chloro-5-deoxy-D-ribonate C5H8ClO5 184 ModelSEED -1 1 0 null 0 10000000 10000000 null null null ClC[C@H]([C@H]([C@H](C(=O)[O-])O)O)O IJQSOCFSKCENOW-BXXZVTAOSA-M InChI=1S/C5H9ClO5/c6-1-2(7)3(8)4(9)5(10)11/h2-4,7-9H,1H2,(H,10,11)/p-1/t2-,3-,4-/m1/s1 CPD-12673 cpd23525 MNXM21684 Salinosporamide_A Salinosporamide_A C15H20ClNO4 313 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCC[C@H]1C(=O)N[C@@]2([C@@]1(C)OC2=O)[C@H]([C@H]1CCCC=C1)O NGWSFRIPKNWYAO-SHTIJGAHSA-N 48045 InChI=1S/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/t9-,10+,11+,14+,15+/m1/s1 CPD-12674 cpd23526 MNXM10927 chloroethylmalonyl-CoA chloroethylmalonyl-CoA C26H36ClN7O19P3S 915 ModelSEED -5 1 0 null 0 10000000 10000000 null null null ClCC[CH](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C(=O)[O-] JBXARLINRLQPIS-MIZDRFBCSA-I InChI=1S/C26H41ClN7O19P3S/c1-26(2,19(37)22(38)30-6-4-15(35)29-7-8-57-25(41)13(3-5-27)24(39)40)10-50-56(47,48)53-55(45,46)49-9-14-18(52-54(42,43)44)17(36)23(51-14)34-12-33-16-20(28)31-11-32-21(16)34/h11-14,17-19,23,36-37H,3-10H2,1-2H3,(H,29,35)(H,30,38)(H,39,40)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/t13?,14-,17-,18-,19+,23-/m1/s1 CPD-12675 cpd23527 MNXM10295 5'-CIRP 5'-CIRP C5H8ClO7P 248 ModelSEED -2 1 0 null 0 10000000 10000000 null null null ClC[C@H]1O[CH]([C@@H]([C@@H]1O)O)OP(=O)([O-])[O-] DGVIESZNPVJDPQ-SOOFDHNKSA-L InChI=1S/C5H10ClO7P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-5,7-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5?/m1/s1 CPD-12677 cpd23528 MNXM10181 4-chloro-3-hydroxybutyryl-CoA 4-chloro-3-hydroxybutyryl-CoA C25H37ClN7O18P3S 887 ModelSEED -4 1 0 null 0 10000000 10000000 null null null ClC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O CWLUDLDKZXZJCX-VKBDFPRVSA-J InChI=1S/C25H41ClN7O18P3S/c1-25(2,20(38)23(39)29-4-3-15(35)28-5-6-55-16(36)7-13(34)8-26)10-48-54(45,46)51-53(43,44)47-9-14-19(50-52(40,41)42)18(37)24(49-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,34,37-38H,3-10H2,1-2H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t13-,14+,18+,19+,20-,24+/m0/s1 CPD-12679 cpd23529 MNXM10182 4-chloro-crotonyl-CoA 4-chloro-crotonyl-CoA C25H35ClN7O17P3S 869 ModelSEED -4 1 0 null 0 10000000 10000000 null null null ClC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O QYWZQBUYPWTPGB-GLTODZKNSA-J InChI=1S/C25H39ClN7O17P3S/c1-25(2,20(37)23(38)29-7-5-15(34)28-8-9-54-16(35)4-3-6-26)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,12-14,18-20,24,36-37H,5-11H2,1-2H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/b4-3+/t14-,18-,19-,20+,24-/m1/s1 CPD-12680 cpd23530 MNXM680774 Prephenic acid Prephenic acid C10H10O6 228 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@]1(CC(=O)C(=O)[O-])CC[C@H](C=C1)O MXUSKESWNDDUIC-QUBYGPBYSA-L InChI=1S/C10H12O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1,3,6,11H,2,4-5H2,(H,13,14)(H,15,16)/p-2/t6-,10+/m0/s1 cpd23531 MNXM9978 3-(cyclohexa-1,3-dien-1-yl)-2-oxopropanoate 3-(cyclohexa-1,3-dien-1-yl)-2-oxopropanoate C9H9O3 166 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(=O)/C=C/1\CCC=CC1 YFTRWHCSHCKDRJ-UHFFFAOYSA-M InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-2,4H,3,5-6H2,(H,11,12)/p-1 CPD-12682 cpd23532 MNXM9980 3-[(1S)-cyclohex-3-en-1-yl)]-2-oxopropanoate 3-[(1S)-cyclohex-3-en-1-yl)]-2-oxopropanoate C9H11O3 168 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(=O)C[C@@H]1CCCC=C1 USBNKSOGWINKLJ-SSDOTTSWSA-M InChI=1S/C9H12O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h2,4,7H,1,3,5-6H2,(H,11,12)/p-1/t7-/m1/s1 CPD-12683 cpd23533 MNXM12044 L-3-cyclohex-2'-enylalanine L-3-cyclohex-2'-enylalanine C9H15NO2 169 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([NH3+])C[C@@H]1CCCC=C1 FKVPHUGFNJWBDU-SFYZADRCSA-N InChI=1S/C9H15NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h2,4,7-8H,1,3,5-6,10H2,(H,11,12)/t7-,8+/m1/s1 CPD-12684 cpd23534 MNXM81421 salinosporamide B salinosporamide B C15H21NO4 279 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@]12OC(=O)[C@@]2(NC(=O)[C@@H]1CC)[C@H]([C@H]1CCCC=C1)O SCJZQKFFYIGMCI-SHTIJGAHSA-N 48047 InChI=1S/C15H21NO4/c1-3-10-12(18)16-15(13(19)20-14(10,15)2)11(17)9-7-5-4-6-8-9/h5,7,9-11,17H,3-4,6,8H2,1-2H3,(H,16,18)/t9-,10+,11+,14+,15+/m1/s1 CPD-12685 cpd23535 MNXM81423 salinosporamide D salinosporamide D C14H19NO4 265 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@]12OC(=O)[C@@]2(NC(=O)[C@@H]1C)[C@H]([C@H]1CCCC=C1)O XSAPVTUEGDPTEC-BTXSVYSASA-N InChI=1S/C14H19NO4/c1-8-11(17)15-14(12(18)19-13(8,14)2)10(16)9-6-4-3-5-7-9/h4,6,8-10,16H,3,5,7H2,1-2H3,(H,15,17)/t8-,9+,10-,13-,14-/m0/s1 CPD-12686 cpd23536 MNXM81424 salinosporamide E salinosporamide E C16H23NO4 293 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC[C@H]1C(=O)N[C@@]2([C@@]1(C)OC2=O)[C@H]([C@H]1CCCC=C1)O UIVOURYCXDWHCU-BFPXCNAZSA-N InChI=1S/C16H23NO4/c1-3-7-11-13(19)17-16(14(20)21-15(11,16)2)12(18)10-8-5-4-6-9-10/h5,8,10-12,18H,3-4,6-7,9H2,1-2H3,(H,17,19)/t10-,11+,12+,15+,16+/m1/s1 CPD-12689 cpd23537 MNXM46817 cinnabaramide A cinnabaramide A C19H29NO4 335 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@]12OC(=O)[C@@]2(NC(=O)[C@@H]1CCCCCC)[C@H]([C@H]1CCCC=C1)O KAZLTNBVAYOUNF-MUAMBBPCSA-N InChI=1S/C19H29NO4/c1-3-4-5-9-12-14-16(22)20-19(17(23)24-18(14,19)2)15(21)13-10-7-6-8-11-13/h7,10,13-15,21H,3-6,8-9,11-12H2,1-2H3,(H,20,22)/t13-,14+,15+,18+,19+/m1/s1 CPD-12690 cpd23538 MNXM174178 (S)-2,3-dihydroxypropane-1-sulfonate (S)-2,3-dihydroxypropane-1-sulfonate C3H7O5S 156 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@@H](CS(=O)(=O)[O-])O InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/t3-/m0/s1/CRV:9.6 cpd23539 MNXM481096 2-oxo-3-hydroxy-propane-1-sulfonate 2-oxo-3-hydroxy-propane-1-sulfonate C3H5O5S 154 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OCC(=O)CS(=O)(=O)[O-] InChI=1S/C3H6O5S/c4-1-3(5)2-9(6,7)8/h4H,1-2H2,(H,6,7,8)/CRV:9.6 cpd23540 MNXM2041 (2S)-2-hydroxy-2-methylbutanenitrile (2S)-2-hydroxy-2-methylbutanenitrile C5H9NO 99 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(C#N)(CC)O VMEHOTODTPXCKT-RXMQYKEDSA-N HMDB60309 60908 InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3/t5-/m1/s1 C18796 CPD-12699;CPD-12700 cpd23541 MNXM11667 gentisyl-CoA gentisyl-CoA C28H36N7O19P3S 903 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)c1cc(O)ccc1O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O JWFTZSFRBMKSNJ-TYHXJLICSA-J 88147;90176 InChI=1S/C28H40N7O19P3S/c1-28(2,22(40)25(41)31-6-5-18(38)30-7-8-58-27(42)15-9-14(36)3-4-16(15)37)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)35-13-34-19-23(29)32-12-33-24(19)35/h3-4,9,12-13,17,20-22,26,36-37,39-40H,5-8,10-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-4/t17-,20-,21-,22+,26-/m1/s1 C21081 CPD-12703 cpd23542 MNXM45436 capnine capnine C17H37NO4S 351 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(CCCCCCCCCCC[CH]([CH](CS(=O)(=O)[O-])[NH3+])O)C InChI=1S/C17H37NO4S/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(19)16(18)14-23(20,21)22/h15-17,19H,3-14,18H2,1-2H3,(H,20,21,22)/CRV:23.6 CPD-12704 cpd23543 MNXM33350 13-methylmyristoyl-CoA 13-methylmyristoyl-CoA C36H60N7O17P3S 991 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CC(CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C TZHWAJXXUMOTBV-VTINEICCSA-J 70827;70848 InChI=1S/C36H64N7O17P3S/c1-24(2)14-12-10-8-6-5-7-9-11-13-15-27(45)64-19-18-38-26(44)16-17-39-34(48)31(47)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-30(59-61(49,50)51)29(46)35(58-25)43-23-42-28-32(37)40-22-41-33(28)43/h22-25,29-31,35,46-47H,5-21H2,1-4H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-4/t25-,29-,30-,31+,35-/m1/s1 CPD-12705 cpd23544 MNXM10305 5-fluoro-5-deoxy-D-ribose-1-phosphate 5-fluoro-5-deoxy-D-ribose-1-phosphate C5H8FO7P 232 ModelSEED -2 1 0 null 0 10000000 10000000 null null null FC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)OP(=O)([O-])[O-] LUQFMENCTWEBSQ-TXICZTDVSA-L InChI=1S/C5H10FO7P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-5,7-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5-/m1/s1 CPD-12706 cpd23545 MNXM10306 (3R,4S)-5-fluoro-5-deoxy-d-ribulose-1-phosphate (3R,4S)-5-fluoro-5-deoxy-d-ribulose-1-phosphate C5H8FO7P 232 ModelSEED -2 1 0 null 0 10000000 10000000 null null null FC[C@H]([C@H](C(=O)COP(=O)([O-])[O-])O)O RGVDXIXIXWVTIL-NQXXGFSBSA-L InChI=1S/C5H10FO7P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3,5,7,9H,1-2H2,(H2,10,11,12)/p-2/t3-,5-/m1/s1 CPD-12707 cpd23546 MNXM19283 5-aminosalicylate 5-aminosalicylate C7H6NO3 153 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Nc1ccc(c(c1)C(=O)[O-])O KBOPZPXVLCULAV-UHFFFAOYSA-M HMDB14389 20551;6775 InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/p-1 CPD-12711 cpd23547 MNXM487043 4-fuoro-5-O-sulphamoyladenosine 4-fuoro-5-O-sulphamoyladenosine C10H13FN6O6S 364 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1[C@@H](O[C@@]([C@H]1O)(F)COS(=O)(=O)N)n1cnc2c1ncnc2N InChI=1S/C10H13FN6O6S/c11-10(1-22-24(13,20)21)6(19)5(18)9(23-10)17-3-16-4-7(12)14-2-15-8(4)17/h2-3,5-6,9,18-19H,1H2,(H2,12,14,15)(H2,13,20,21)/CRV:24.6 cpd23548 MNXM53612 1-fluoro-2-propanone 1-fluoro-2-propanone C3H5FO 76 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)CF MSWVMWGCNZQPIA-UHFFFAOYSA-N InChI=1S/C3H5FO/c1-3(5)2-4/h2H2,1H3 CPD-12713 cpd23549 MNXM53643 fluorooleate fluorooleate C18H32FO2 300 ModelSEED -1 1 0 null 0 10000000 10000000 null null null FCCCCCCCC/C=C\CCCCCCCC(=O)[O-] XZCKFYWUUUBKNC-UPHRSURJSA-M InChI=1S/C18H33FO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2H,3-17H2,(H,20,21)/p-1/b2-1- CPD-12714 cpd23550 MNXM14337 2-oxohepta--3,5-dienedioate 2-oxohepta--3,5-dienedioate C7H4O5 170 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C=C\C=C\C(=O)C(=O)[O-] WCKGDNDMGBXASH-TZFCGSKZSA-L InChI=1S/C7H6O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-4H,(H,9,10)(H,11,12)/p-2/b3-1+,4-2- CPD-12715 cpd23551 MNXM6443 streptothricin D streptothricin D C31H63N12O10 758 ModelSEED 5 1 0 null 0 10000000 10000000 null null null [NH3+]CCC[CH](CC(=O)NCCC[CH](CC(=O)NCCC[CH](CC(=O)N[C@H]1[C@H](NC2=[NH+][CH]3[CH](N2)[CH](O)CNC3=O)O[C@@H]([C@@H]([C@H]1O)OC(=O)N)CO)[NH3+])[NH3+])[NH3+] WUJTXMVGXDQPNN-OTQKCRDJSA-S 60828;60829 InChI=1S/C31H58N12O10/c32-7-1-4-15(33)10-20(46)37-8-2-5-16(34)11-21(47)38-9-3-6-17(35)12-22(48)40-25-26(49)27(53-30(36)51)19(14-44)52-29(25)43-31-41-23-18(45)13-39-28(50)24(23)42-31/h15-19,23-27,29,44-45,49H,1-14,32-35H2,(H2,36,51)(H,37,46)(H,38,47)(H,39,50)(H,40,48)(H2,41,42,43)/p+5/t15-,16-,17-,18+,19+,23+,24-,25+,26-,27-,29+/m0/s1 CPD-12720 cpd23552 MNXM6444 streptothricin D acid streptothricin D acid C31H65N12O11 776 ModelSEED 5 1 0 null 0 10000000 10000000 null null null [NH3+]CCC[CH](CC(=O)NCCC[CH](CC(=O)NCCC[CH](CC(=O)N[C@H]1[C@H](NC2=[NH+][CH]([CH](N2)[CH](C[NH3+])O)C(=O)[O-])O[C@@H]([C@@H]([C@H]1O)OC(=O)N)CO)[NH3+])[NH3+])[NH3+] DLWGZGTWTREZQM-UFFKCXTPSA-S 60830;60839 InChI=1S/C31H60N12O11/c32-7-1-4-15(34)10-20(46)38-8-2-5-16(35)11-21(47)39-9-3-6-17(36)12-22(48)40-25-26(49)27(54-30(37)52)19(14-44)53-28(25)43-31-41-23(18(45)13-33)24(42-31)29(50)51/h15-19,23-28,44-45,49H,1-14,32-36H2,(H2,37,52)(H,38,46)(H,39,47)(H,40,48)(H,50,51)(H2,41,42,43)/p+5/t15-,16-,17-,18+,19+,23+,24-,25+,26-,27-,28+/m0/s1 CPD-12721 cpd23553 MNXM4879 oroxindin oroxindin C22H19O11 460 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1c(O[C@@H]2O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]2O)O)O)cc(c2c1oc(cc2=O)c1ccccc1)O LNOHXHDWGCMVCO-NTKSAMNMSA-M 61282;61285 InChI=1S/C22H20O11/c1-30-18-13(32-22-17(27)15(25)16(26)20(33-22)21(28)29)8-11(24)14-10(23)7-12(31-19(14)18)9-5-3-2-4-6-9/h2-8,15-17,20,22,24-27H,1H3,(H,28,29)/p-1/t15-,16-,17+,20-,22+/m0/s1 CPD-12728 cpd23554 MNXM507272 cyanidin 3-O-beta-(2-O-beta-D-glucuronosyl)-beta-D-glucoside cyanidin 3-O-beta-(2-O-beta-D-glucuronosyl)-beta-D-glucoside C27H27O17 624 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc3c(=O)cc(cc3oc2c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H28O17/c28-7-16-17(33)19(35)24(44-26-21(37)18(34)20(36)23(43-26)25(38)39)27(42-16)41-15-6-10-12(31)4-9(29)5-14(10)40-22(15)8-1-2-11(30)13(32)3-8/h1-6,16-21,23-24,26-28,33-37H,7H2,(H4-,29,30,31,32,38,39)/t16-,17-,18+,19+,20+,21-,23+,24-,26+,27-/m1/s1/CRV:39-1,40+1 cpd23555 MNXM7611 5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one 5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one C16H12O5 284 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(=O)cc2c(c1O)c(O)cc(o2)c1ccccc1 LKOJGSWUMISDOF-UHFFFAOYSA-M 61668;77939 InChI=1S/C16H12O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-8,18-19H,1H3/p-1 CPD-12734 cpd23556 MNXM170755 (2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate (2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate C9H11NO3 181 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]([C@H](C(=O)[O-])[NH3+])c1ccccc1 VHVGNTVUSQUXPS-SFYZADRCSA-N InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8+/m1/s1 CPD-12740 cpd23557 MNXM170414 (2R,3R)-2-amino-3-hydroxy-3-phenylpropanoate (2R,3R)-2-amino-3-hydroxy-3-phenylpropanoate C9H11NO3 181 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]([C@H](C(=O)[O-])[NH3+])c1ccccc1 VHVGNTVUSQUXPS-HTQZYQBOSA-N InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8-/m1/s1 CPD-12741 cpd23558 MNXM4530 (13E)-8alpha-hydroxylabda-13-en-15-yl diphosphate (13E)-8alpha-hydroxylabda-13-en-15-yl diphosphate C20H36O8P2 468 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C/C(=C\COP(=O)(OP(=O)(O)[O-])[O-])/CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C ZDGVATANBJCRHY-NUKBDRAPSA-K 64283;64293 InChI=1S/C20H38O8P2/c1-15(10-14-27-30(25,26)28-29(22,23)24)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)21/h10,16-17,21H,6-9,11-14H2,1-5H3,(H,25,26)(H2,22,23,24)/p-3/b15-10+/t16-,17+,19-,20+/m0/s1 C20270 CPD-12745 cpd23559 MNXM18977 labd-13-en-8alpha-,15 diol labd-13-en-8alpha-,15 diol C20H38O2 310 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC[CH](CC[CH]1[C@](C)(O)CC[CH]2[C@]1(C)CCCC2(C)C)C MCHQEVJMCLOQAZ-YXAMPDCWSA-N InChI=1S/C20H38O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h15-17,21-22H,6-14H2,1-5H3/t15?,16?,17?,19-,20+/m0/s1 CPD-12746 cpd23560 MNXM19212 manoyl oxide manoyl oxide C20H34O 290 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C[C@@]1(C)CC[CH]2[C@@](O1)(C)CC[CH]1[C@]2(C)CCCC1(C)C IGGWKHQYMAJOHK-NKBYQBPKSA-N InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3/t15?,16?,18-,19-,20+/m0/s1 CPD-12748 cpd23561 MNXM34973 2-decanol 2-decanol C10H22O 158 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC[CH](O)C ACUZDYFTRHEKOS-UHFFFAOYSA-N InChI=1S/C10H22O/c1-3-4-5-6-7-8-9-10(2)11/h10-11H,3-9H2,1-2H3 CPD-12749 cpd23562 MNXM14001 13-epi manoyl oxide 13-epi manoyl oxide C20H34O 290 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C[C@]1(C)CC[CH]2[C@@](O1)(C)CC[CH]1[C@]2(C)CCCC1(C)C IGGWKHQYMAJOHK-DBYSVDLZSA-N InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3/t15?,16?,18-,19+,20-/m1/s1 CPD-12751 cpd23563 MNXM63539 N-acetyl-S-geranylgeranyl-L-cysteine N-acetyl-S-geranylgeranyl-L-cysteine C25H40NO3S 435 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CSC[C@@H](C(=O)[O-])NC(=O)C)/C)/CC/C=C(/CCC=C(C)C)\C PKFBJSDMCRJYDC-GEZSXCAASA-M 94737 InChI=1S/C25H41NO3S/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-30-18-24(25(28)29)26-23(6)27/h10,12,14,16,24H,7-9,11,13,15,17-18H2,1-6H3,(H,26,27)(H,28,29)/p-1/b20-12+,21-14+,22-16+/t24-/m0/s1 CPD-12753 cpd23564 MNXM680505 phosphit phosphit H2O3P 82 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-][PH](=O)O InChI=1S/HO3P/c1-4(2)3/h(H-,1,2,3)/q-2/CRV:2-1,4-1 cpd23565 MNXM36561 3-ethyl hydroxy acrylic acid 3-ethyl hydroxy acrylic acid C5H9O3 118 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[CH](CC)O REKYPYSUBKSCAT-UHFFFAOYSA-M HMDB00531 89628 InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1 CPD-12765 cpd23566 MNXM13291 D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol C67H110O17P2 1250 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O PISUQUAXARITNN-JRSQUVJUSA-L InChI=1S/C67H112O17P2/c1-13-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)46-79-85(75,76)84-86(77,78)83-67-64(74)62(72)65(59(45-69)81-67)82-66-63(73)61(71)60(70)58(44-68)80-66/h13,25,27,29,31,33,35,37,39,41,43,58-74H,14-24,26,28,30,32,34,36,38,40,42,44-46H2,1-12H3,(H,75,76)(H,77,78)/p-2/b47-13-,48-25-,49-27-,50-29-,51-31-,52-33-,53-35-,54-37-,55-39+,56-41+,57-43+/t58-,59-,60-,61+,62-,63-,64-,65-,66+,67-/m1/s1 CPD-12768 cpd23567 MNXM2971 D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol C73H120O22P2 1412 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O)O USQFNTGHPUIHAS-KQIVHAJBSA-L 61251;61252 InChI=1S/C73H122O22P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-88-96(84,85)95-97(86,87)94-73-67(82)65(80)69(61(47-76)91-73)92-72-68(83)70(63(78)60(46-75)90-72)93-71-66(81)64(79)62(77)59(45-74)89-71/h23,25,27,29,31,33,35,37,39,41,43,59-83H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,84,85)(H,86,87)/p-2/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65-,66+,67-,68-,69-,70+,71-,72+,73-/m1/s1 C19855 CPD-12769 cpd23568 MNXM2980 GlcA-beta-(1,2)-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol GlcA-beta-(1,2)-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol C79H127O28P2 1588 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O)O BZESDHPZHQIIGZ-LNZPCPEVSA-K 61201;61227 InChI=1S/C79H130O28P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-98-108(94,95)107-109(96,97)106-78-69(90)67(88)71(61(47-82)101-78)102-77-70(91)72(63(84)60(46-81)99-77)103-79-74(65(86)62(83)59(45-80)100-79)105-76-68(89)64(85)66(87)73(104-76)75(92)93/h23,25,27,29,31,33,35,37,39,41,43,59-74,76-91H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,92,93)(H,94,95)(H,96,97)/p-3/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65+,66+,67-,68-,69-,70-,71-,72+,73+,74+,76+,77+,78-,79-/m1/s1 C19854 CPD-12771 cpd23569 MNXM13279 alpha-D-glucopyranosyl-diphosphoundecaprenol alpha-D-glucopyranosyl-diphosphoundecaprenol C61H100O12P2 1088 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O)O YNTXUOTYVPQLEH-XLRJZGPESA-L InChI=1S/C61H102O12P2/c1-13-46(2)24-14-25-47(3)26-15-27-48(4)28-16-29-49(5)30-17-31-50(6)32-18-33-51(7)34-19-35-52(8)36-20-37-53(9)38-21-39-54(10)40-22-41-55(11)42-23-43-56(12)45-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(44-62)71-61/h13,25,27,29,31,33,35,37,39,41,43,57-65H,14-24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/p-2/b46-13-,47-25-,48-27-,49-29-,50-31-,51-33-,52-35-,53-37-,54-39+,55-41+,56-43+/t57-,58-,59+,60-,61-/m1/s1 CPD-12773 cpd23570 MNXM12280 2-chloro-6-(1H-pyrrol-3-yl)aniline 2-chloro-6-(1H-pyrrol-3-yl)aniline C10H9ClN2 192 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cccc(c1N)c1c[nH]cc1 VLWKKIHFPGKVHZ-UHFFFAOYSA-N 85785 InChI=1S/C10H9ClN2/c11-9-3-1-2-8(10(9)12)7-4-5-13-6-7/h1-6,13H,12H2 C21110 CPD-12774 cpd23571 MNXM10692 3-chloro-4-(2-amino-3-chlorophenyl)pyrrole 3-chloro-4-(2-amino-3-chlorophenyl)pyrrole C10H8Cl2N2 226 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1cccc(c1N)c1c[nH]cc1Cl RWAXAHFFXZKMPA-UHFFFAOYSA-N 85786 InChI=1S/C10H8Cl2N2/c11-8-3-1-2-6(10(8)13)7-4-14-5-9(7)12/h1-5,14H,13H2 C21109 CPD-12775 cpd23572 MNXM9497 (R)-3-hydroxydecanoyl-CoA (R)-3-hydroxydecanoyl-CoA C31H50N7O18P3S 937 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[CH](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O HIVSMYZAMUNFKZ-PDQACDDGSA-J 74272;74405 InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t19-,20-,24-,25-,26+,30-/m1/s1 CPD-12777 cpd23573 MNXM31566 (3R)-3-hydroxydecanoic acid (3R)-3-hydroxydecanoic acid C10H19O3 188 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCC[C@H](CC(=O)[O-])O FYSSBMZUBSBFJL-SECBINFHSA-M HMDB10725 InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/p-1/t9-/m1/s1 CPD-12779 cpd23574 MNXM22459 xanthan dimer xanthan dimer C115H184O59P2 2574 ModelSEED -4 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O)O)O)O XLCWVZZEIFORCS-UYKHHSJGSA-J InChI=1S/C115H188O59P2/c1-53(2)23-13-24-54(3)25-14-26-55(4)27-15-28-56(5)29-16-30-57(6)31-17-32-58(7)33-18-34-59(8)35-19-36-60(9)37-20-38-61(10)39-21-40-62(11)41-22-42-63(12)43-44-153-175(149,150)174-176(151,152)173-113-90(142)82(134)94(70(51-122)161-113)163-112-92(144)99(168-115-101(80(132)75(127)67(48-119)158-115)170-110-89(141)84(136)98(103(172-110)105(147)148)167-107-86(138)78(130)73(125)65(46-117)155-107)95(71(52-123)160-112)164-108-87(139)81(133)93(69(50-121)159-108)162-111-91(143)96(76(128)68(49-120)156-111)165-114-100(79(131)74(126)66(47-118)157-114)169-109-88(140)83(135)97(102(171-109)104(145)146)166-106-85(137)77(129)72(124)64(45-116)154-106/h23,25,27,29,31,33,35,37,39,41,43,64-103,106-144H,13-22,24,26,28,30,32,34,36,38,40,42,44-52H2,1-12H3,(H,145,146)(H,147,148)(H,149,150)(H,151,152)/p-4/b54-25+,55-27+,56-29+,57-31+,58-33+,59-35+,60-37+,61-39+,62-41+,63-43+/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81-,82-,83-,84-,85+,86+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96+,97+,98+,99-,100+,101+,102+,103+,106+,107+,108-,109-,110-,111+,112+,113-,114-,115-/m1/s1 CPD-12780 cpd23575 MNXM8499 D-Man-beta-(1,4)- GlcA-beta-(1,2)-6-O-acetyl-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol D-Man-beta-(1,4)- GlcA-beta-(1,2)-6-O-acetyl-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol C87H139O34P2 1792 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O)O)O)O BBTPYXSUGHNSLQ-JNXKOXNNSA-K InChI=1S/C87H142O34P2/c1-14-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)48-110-122(105,106)121-123(107,108)120-86-75(101)71(97)77(64(47-90)113-86)115-85-76(102)78(68(94)63(46-89)112-85)116-87-80(70(96)67(93)65(114-87)49-109-61(13)91)118-84-74(100)72(98)79(81(119-84)82(103)104)117-83-73(99)69(95)66(92)62(45-88)111-83/h14,26,28,30,32,34,36,38,40,42,44,62-81,83-90,92-102H,15-25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,103,104)(H,105,106)(H,107,108)/p-3/b50-14-,51-26-,52-28-,53-30-,54-32-,55-34-,56-36-,57-38-,58-40+,59-42+,60-44+/t62-,63-,64-,65-,66-,67-,68-,69+,70+,71-,72-,73+,74-,75-,76-,77-,78+,79+,80+,81+,83+,84-,85+,86-,87-/m1/s1 CPD-12781 cpd23576 MNXM12362 N-acetyl-D-Man-beta-(1,4)- GlcA-beta-(1,2)-N-acetyl-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol N-acetyl-D-Man-beta-(1,4)- GlcA-beta-(1,2)-N-acetyl-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol C89H141O35P2 1834 ModelSEED -3 1 0 null 0 10000000 10000000 null null null C/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CC/C=C(/COP(=O)(OP(=O)(O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@@H]1O)O)O)O)O)O)[O-])[O-])\C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C WXHLSPDGJCEEES-FXCCJKEVSA-K InChI=1S/C89H144O35P2/c1-15-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)48-113-125(107,108)124-126(109,110)123-88-77(103)73(99)79(65(47-91)115-88)118-87-78(104)80(70(96)64(46-90)114-87)119-89-82(72(98)69(95)67(117-89)50-112-63(14)93)121-86-76(102)74(100)81(83(122-86)84(105)106)120-85-75(101)71(97)68(94)66(116-85)49-111-62(13)92/h15,27,29,31,33,35,37,39,41,43,45,64-83,85-91,94-104H,16-26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,105,106)(H,107,108)(H,109,110)/p-3/b51-15-,52-27-,53-29-,54-31-,55-33-,56-35-,57-37-,58-39-,59-41+,60-43+,61-45+/t64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74-,75+,76-,77-,78-,79-,80+,81+,82+,83+,85+,86-,87+,88-,89-/m1/s1 CPD-12782 cpd23577 MNXM10150 4,6-CH3(COO-)C-D-Man-beta-(1->4)-GlcA-beta-(1->2)-6-O-acetyl-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol 4,6-CH3(COO-)C-D-Man-beta-(1->4)-GlcA-beta-(1->2)-6-O-acetyl-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol C90H140O36P2 1862 ModelSEED -4 1 0 null 0 10000000 10000000 null null null C/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CC/C=C(/COP(=O)(OP(=O)(O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H]2COC(O[C@H]2[C@@H]([C@@H]1O)O)(C)C(=O)[O-])O)O)O)[O-])[O-])\C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C BHLBWEATDCEZKJ-TXKHAFJHSA-J InChI=1S/C90H144O36P2/c1-15-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)48-114-127(108,109)126-128(110,111)125-87-75(102)70(97)77(64(47-92)116-87)119-86-76(103)79(68(95)63(46-91)115-86)120-88-81(69(96)67(94)65(117-88)49-112-62(13)93)122-85-74(101)72(99)80(82(123-85)83(104)105)121-84-73(100)71(98)78-66(118-84)50-113-90(14,124-78)89(106)107/h15,27,29,31,33,35,37,39,41,43,45,63-82,84-88,91-92,94-103H,16-26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,104,105)(H,106,107)(H,108,109)(H,110,111)/p-4/b51-15-,52-27-,53-29-,54-31-,55-33-,56-35-,57-37-,58-39-,59-41+,60-43+,61-45+/t63-,64-,65-,66-,67-,68-,69+,70-,71-,72-,73+,74-,75-,76-,77-,78-,79+,80+,81+,82+,84+,85-,86+,87-,88-,90?/m1/s1 CPD-12783 cpd23578 MNXM13280 Glc-alpha-(1,4)-GlcA-beta-(1,2)-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol Glc-alpha-(1,4)-GlcA-beta-(1,2)-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol C85H137O33P2 1750 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O)O KLZCREFEFYCDEX-WNEDXFQQSA-K InChI=1S/C85H140O33P2/c1-13-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)48-107-119(103,104)118-120(105,106)117-84-73(99)69(95)75(63(47-89)111-84)112-83-74(100)76(66(92)62(46-88)109-83)113-85-78(68(94)65(91)61(45-87)110-85)115-82-72(98)70(96)77(79(116-82)80(101)102)114-81-71(97)67(93)64(90)60(44-86)108-81/h13,25,27,29,31,33,35,37,39,41,43,60-79,81-100H,14-24,26,28,30,32,34,36,38,40,42,44-48H2,1-12H3,(H,101,102)(H,103,104)(H,105,106)/p-3/b49-13-,50-25-,51-27-,52-29-,53-31-,54-33-,55-35-,56-37-,57-39+,58-41+,59-43+/t60-,61-,62-,63-,64-,65-,66-,67+,68+,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79+,81-,82-,83+,84-,85-/m1/s1 CPD-12784 cpd23579 MNXM13292 Glc-beta-(1,6)-Glc-alpha-(1,4)-GlcA-beta-(1,2)-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol Glc-beta-(1,6)-Glc-alpha-(1,4)-GlcA-beta-(1,2)-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol C91H147O38P2 1912 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O)O VXAMHCGLLLDONZ-QYKKZAPKSA-K InChI=1S/C91H150O38P2/c1-13-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)48-117-130(112,113)129-131(114,115)128-90-78(108)73(103)80(64(47-95)121-90)123-89-79(109)81(69(99)63(46-94)119-89)124-91-83(72(102)67(97)62(45-93)120-91)126-88-77(107)74(104)82(84(127-88)85(110)111)125-87-76(106)71(101)68(98)65(122-87)49-116-86-75(105)70(100)66(96)61(44-92)118-86/h13,25,27,29,31,33,35,37,39,41,43,61-84,86-109H,14-24,26,28,30,32,34,36,38,40,42,44-49H2,1-12H3,(H,110,111)(H,112,113)(H,114,115)/p-3/b50-13-,51-25-,52-27-,53-29-,54-31-,55-33-,56-35-,57-37-,58-39+,59-41+,60-43+/t61-,62-,63-,64-,65-,66-,67-,68-,69-,70+,71+,72+,73-,74-,75-,76-,77-,78-,79-,80-,81+,82+,83+,84+,86-,87-,88-,89+,90-,91-/m1/s1 CPD-12785 cpd23580 MNXM13299 L-Rha-beta-(1,6)-Glc-beta-(1,6)-Glc-alpha-(1,4)-GlcA-beta-(1,2)-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol L-Rha-beta-(1,6)-Glc-beta-(1,6)-Glc-alpha-(1,4)-GlcA-beta-(1,2)-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol C97H157O42P2 2058 ModelSEED -3 1 0 null 0 10000000 10000000 null null null C/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CC/C=C(/COP(=O)(OP(=O)(O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)[O-])[O-])\C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C ZYAVUDWTGZDSHW-XYKKTBAXSA-K InChI=1S/C97H160O42P2/c1-14-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)48-126-140(120,121)139-141(122,123)138-96-83(116)77(110)85(65(47-100)130-96)133-95-84(117)86(72(105)64(46-99)128-95)134-97-88(76(109)69(102)63(45-98)129-97)136-94-82(115)78(111)87(89(137-94)90(118)119)135-93-81(114)75(108)71(104)67(132-93)50-125-92-80(113)74(107)70(103)66(131-92)49-124-91-79(112)73(106)68(101)62(13)127-91/h14,26,28,30,32,34,36,38,40,42,44,62-89,91-117H,15-25,27,29,31,33,35,37,39,41,43,45-50H2,1-13H3,(H,118,119)(H,120,121)(H,122,123)/p-3/b51-14-,52-26-,53-28-,54-30-,55-32-,56-34-,57-36-,58-38-,59-40+,60-42+,61-44+/t62-,63+,64+,65+,66+,67+,68-,69+,70+,71+,72+,73+,74-,75-,76-,77+,78+,79+,80+,81+,82+,83+,84+,85+,86-,87-,88-,89-,91+,92+,93+,94+,95-,96+,97+/m0/s1 CPD-12786 cpd23581 MNXM13298 L-Rha-beta-(1,6)-Glc-beta-(1,6)-Glc-alpha-(1,4)-GlcA-beta-(1,2)-NAc-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol L-Rha-beta-(1,6)-Glc-beta-(1,6)-Glc-alpha-(1,4)-GlcA-beta-(1,2)-NAc-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol C99H159O43P2 2100 ModelSEED -3 1 0 null 0 10000000 10000000 null null null C/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CC/C=C(/COP(=O)(OP(=O)(O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)[O-])[O-])\C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C NLXOUANNXGTQKI-QXPRXVCNSA-K InChI=1S/C99H162O43P2/c1-15-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)48-129-143(122,123)142-144(124,125)141-98-85(118)79(112)87(66(47-101)132-98)136-97-86(119)88(74(107)65(46-100)131-97)137-99-90(78(111)73(106)67(135-99)49-126-64(14)102)139-96-84(117)80(113)89(91(140-96)92(120)121)138-95-83(116)77(110)72(105)69(134-95)51-128-94-82(115)76(109)71(104)68(133-94)50-127-93-81(114)75(108)70(103)63(13)130-93/h15,27,29,31,33,35,37,39,41,43,45,63,65-91,93-101,103-119H,16-26,28,30,32,34,36,38,40,42,44,46-51H2,1-14H3,(H,120,121)(H,122,123)(H,124,125)/p-3/b52-15-,53-27-,54-29-,55-31-,56-33-,57-35-,58-37-,59-39-,60-41+,61-43+,62-45+/t63-,65+,66+,67+,68+,69+,70-,71+,72+,73+,74+,75+,76-,77-,78-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88-,89-,90-,91-,93+,94+,95+,96+,97-,98+,99+/m0/s1 CPD-12787 cpd23582 MNXM13297 L-Rha-beta-(1,6)-Glc-beta-(1,6)-Glc-alpha-(1,4)-GlcA-beta-(1,2)-NAc-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Nac-Glc-alpha-1-diphosphoundecaprenol L-Rha-beta-(1,6)-Glc-beta-(1,6)-Glc-alpha-(1,4)-GlcA-beta-(1,2)-NAc-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Nac-Glc-alpha-1-diphosphoundecaprenol C101H161O44P2 2142 ModelSEED -3 1 0 null 0 10000000 10000000 null null null C/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CC/C=C(/COP(=O)(OP(=O)(O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)[O-])[O-])\C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C OTFBINXSWLCQRM-APXDDPKCSA-K InChI=1S/C101H164O44P2/c1-16-53(2)27-17-28-54(3)29-18-30-55(4)31-19-32-56(5)33-20-34-57(6)35-21-36-58(7)37-22-38-59(8)39-23-40-60(9)41-24-42-61(10)43-25-44-62(11)45-26-46-63(12)48-132-146(124,125)145-147(126,127)144-100-87(120)81(114)89(71(138-100)52-129-66(15)104)139-99-88(121)90(76(109)67(47-102)134-99)140-101-92(80(113)75(108)68(137-101)49-128-65(14)103)142-98-86(119)82(115)91(93(143-98)94(122)123)141-97-85(118)79(112)74(107)70(136-97)51-131-96-84(117)78(111)73(106)69(135-96)50-130-95-83(116)77(110)72(105)64(13)133-95/h16,28,30,32,34,36,38,40,42,44,46,64,67-93,95-102,105-121H,17-27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,122,123)(H,124,125)(H,126,127)/p-3/b53-16-,54-28-,55-30-,56-32-,57-34-,58-36-,59-38-,60-40-,61-42+,62-44+,63-46+/t64-,67+,68+,69+,70+,71+,72-,73+,74+,75+,76+,77+,78-,79-,80-,81+,82+,83+,84+,85+,86+,87+,88+,89+,90-,91-,92-,93-,95+,96+,97+,98+,99-,100+,101+/m0/s1 CPD-12788 cpd23583 MNXM80625 Reactive Blue 19 Reactive Blue 19 C22H16N2O11S3 582 ModelSEED -2 1 0 null 0 10000000 10000000 null null null Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)[O-])Nc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)[O-] InChI=1S/C22H18N2O11S3/c23-20-17(37(29,30)31)11-16(18-19(20)22(26)15-4-2-1-3-14(15)21(18)25)24-12-5-7-13(8-6-12)36(27,28)10-9-35-38(32,33)34/h1-8,11,24H,9-10,23H2,(H,29,30,31)(H,32,33,34)/CRV:36.6,37.6,38.6 CPD-12795 cpd23584 MNXM14106 2,2'-azino-bis-(3-ethylbenzothiazoline-6-sulfonate) 2,2'-azino-bis-(3-ethylbenzothiazoline-6-sulfonate) C18H16N4O6S4 514 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCn1/c(=N/N=c\2/sc3c(n2CC)ccc(c3)S(=O)(=O)[O-])/sc2c1ccc(c2)S(=O)(=O)[O-] InChI=1S/C18H18N4O6S4/c1-3-21-13-7-5-11(31(23,24)25)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(26,27)28)10-16(14)30-18/h5-10H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28)/b19-17-,20-18+/CRV:31.6,32.6 CPD-12796 cpd23585 MNXM4916 (3,4-dimethoxyphenyl)methanol (3,4-dimethoxyphenyl)methanol C9H12O3 168 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(CO)ccc1OC OEGPRYNGFWGMMV-UHFFFAOYSA-N 62150 InChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5,10H,6H2,1-2H3 C21420;C21421 CPD-12798 cpd23586 MNXM3035 hypochlorite hypochlorite HClO 52 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCl QWPPOHNGKGFGJK-UHFFFAOYSA-N HMDB01050;HMDB59650 24757;29222 InChI=1S/ClHO/c1-2/h2H C19697 CE4633 CPD-12799;CPD-12800 cpd23587 MNXM104646 diterpene glycoside diterpene glycoside C36H56O12 680 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC[C@H]1CC[C@@H]2C1=C[C@@]1(C)[C@@H](O)CC(=C1[C@H]([C@@H]([C@@H]2C)O)O[C@H]1O[C@H](COC(C=C)(C)C)[C@H]([C@@H]([C@H]1O)OC(=O)C)O)[C@@H](COC(=O)C)C 71939 cpd23588 MNXM511531 diterpene glucoside diterpene glucoside C37H58O12 694 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC[C@H]1CC[C@@H]2C1=C[C@@]1(C)[C@@H](O)CC(=C1[C@H]([C@@H]([C@@H]2C)O)O[C@H]1O[C@H](COC(C=C)(C)C)[C@H]([C@@H]([C@H]1O)O)O)C(C)C DXTCIGZSYJPOED-HFHLAKOBSA-N InChI=1S/C37H58O12/c1-11-36(8,9)46-16-26-31(43)34(47-21(7)39)32(44)35(48-26)49-33-29-23(18(4)15-45-20(6)38)13-27(41)37(29,10)14-24-25(40)12-22(17(2)3)28(24)19(5)30(33)42/h11,14,17-19,23,25-27,29-35,40-44H,1,12-13,15-16H2,2-10H3/b24-14-/t18?,19-,23?,25-,26?,27?,29?,30-,31?,32?,33?,34?,35?,37?/m0/s1 cpd23589 MNXM36539 3-hydroxy myristic acid 3-hydroxy myristic acid C14H27O3 244 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCC[CH](CC(=O)[O-])O ATRNZOYKSNPPBF-UHFFFAOYSA-M HMDB61656 84197;85148 InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1 CPD-12808 cpd23590 MNXM526204 heme-thiolate heme-thiolate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd23591 MNXM11270 D-Talitol D-Talitol C6H14O6 182 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@H]([C@@H](CO)O)O)O)O FBPFZTCFMRRESA-KAZBKCHUSA-N 134311 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6+/m1/s1 CPD-12811 cpd23592 MNXM35987 3,3',5,5'-tetramethylbenzidine 3,3',5,5'-tetramethylbenzidine C16H20N2 240 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc(cc(c1N)C)c1cc(C)c(c(c1)C)N UAIUNKRWKOVEES-UHFFFAOYSA-N InChI=1S/C16H20N2/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14/h5-8H,17-18H2,1-4H3 CPD-12812 cpd23593 MNXM45857 CDP-1,2-dipalmitoylglycerol CDP-1,2-dipalmitoylglycerol C44H79N3O15P2 953 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)[O-])[O-] ITYHVANGBZMQML-BQUKFSKHSA-L 77190;77358 InChI=1S/C44H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(48)57-33-36(60-40(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-58-63(53,54)62-64(55,56)59-35-37-41(50)42(51)43(61-37)47-32-31-38(45)46-44(47)52/h31-32,36-37,41-43,50-51H,3-30,33-35H2,1-2H3,(H,53,54)(H,55,56)(H2,45,46,52)/p-2/t36-,37-,41-,42-,43-/m1/s1 CPD-12815 cpd23594 MNXM75116 phosphatidylserine (dioctadecanoyl, n-C18:0) phosphatidylserine (dioctadecanoyl, n-C18:0) C42H81NO10P 791 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-] TZCPCKNHXULUIY-RGULYWFUSA-M HMDB12378 84519 InChI=1S/C42H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39H,3-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/t38-,39+/m1/s1 ps180 CPD-12816 cpd23595 MNXM32181 1,2-dipalmitoyl-phosphatidylserine 1,2-dipalmitoyl-phosphatidylserine C38H73NO10P 735 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-] KLFKZIQAIPDJCW-GPOMZPHUSA-M HMDB00614 111515;84523 InChI=1S/C38H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35H,3-33,39H2,1-2H3,(H,42,43)(H,44,45)/p-1/t34-,35+/m1/s1 ps160 CPD-12817 cpd23596 MNXM31536 phosphatidylethanolamine (dioctadecanoyl, n-C18:0) phosphatidylethanolamine (dioctadecanoyl, n-C18:0) C41H82NO8P 747 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OCC[NH3+])[O-] LVNGJLRDBYCPGB-LDLOPFEMSA-N HMDB08991;HMDB05327 39934;47766;44886;47765 InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1 pe180 CPD-12818 cpd23597 MNXM32178 1,2-dipalmitoyl-phosphatidyl-ethanolamine 1,2-dipalmitoyl-phosphatidyl-ethanolamine C37H74NO8P 691 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCC[NH3+])[O-] SLKDGVPOSSLUAI-PGUFJCEWSA-N HMDB08923;HMDB05317 73005;73127 InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m1/s1 pe160 CPD-12819 cpd23598 MNXM75104 phosphatidylglycerophosphate (dioctadecanoyl, n-C18:0) phosphatidylglycerophosphate (dioctadecanoyl, n-C18:0) C42H81O13P2 858 ModelSEED -3 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OC[C@H](COP(=O)([O-])[O-])O)[O-] UZNYMWWMHBZMLI-IOLBBIBUSA-K HMDB13504 InChI=1S/C42H84O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40,43H,3-38H2,1-2H3,(H,49,50)(H2,46,47,48)/p-3/t39-,40+/m0/s1 pgp180 CPD-12820 cpd23599 MNXM32180 1,2-dipalmitoyl-phosphatidylglycerol-phosphate 1,2-dipalmitoyl-phosphatidylglycerol-phosphate C38H73O13P2 802 ModelSEED -3 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OC[C@H](COP(=O)([O-])[O-])O)[O-] ONJBJMDJKLHMEK-MPQUPPDSSA-K HMDB13472 InChI=1S/C38H76O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)47-33-36(34-50-53(45,46)49-32-35(39)31-48-52(42,43)44)51-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39H,3-34H2,1-2H3,(H,45,46)(H2,42,43,44)/p-3/t35-,36+/m0/s1 pgp160 CPD-12821 cpd23600 MNXM75102 phosphatidylglycerol (dioctadecanoyl, n-C18:0) phosphatidylglycerol (dioctadecanoyl, n-C18:0) C42H82O10P 778 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OC[C@H](CO)O)[O-] FVJZSBGHRPJMMA-IOLBBIBUSA-M HMDB10602 InChI=1S/C42H83O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,47,48)/p-1/t39-,40+/m0/s1 pg180 CPD-12822 cpd23601 MNXM45654 cardiolipin (tetrahexadecanoyl, n-C16:0) cardiolipin (tetrahexadecanoyl, n-C16:0) C73H140O17P2 1352 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(OC[CH](COP(=O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)[O-])O)[O-])COC(=O)CCCCCCCCCCCCCCC GRTNLBQYBYZCCM-ULKDXPJMSA-L HMDB56387 104586 InChI=1S/C73H142O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-70(75)83-63-68(89-72(77)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)65-87-91(79,80)85-61-67(74)62-86-92(81,82)88-66-69(90-73(78)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)64-84-71(76)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h67-69,74H,5-66H2,1-4H3,(H,79,80)(H,81,82)/p-2/t68-,69-/m1/s1 clpn160 CPD-12824 cpd23602 MNXM484537 3-phytyl-1,4-naphtoquinol 3-phytyl-1,4-naphtoquinol C30H48O2 440 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/Cc1cc(O)c2c(c1O)cccc2)/C GUPGUXXLWQPORV-HMLJLNNPSA-N InChI=1S/C30H48O2/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29(31)27-17-6-7-18-28(27)30(26)32/h6-7,17-19,21-24,29-32H,8-16,20H2,1-5H3/b25-19+/t23-,24-,29?,30?/m1/s1 cpd23603 MNXM16099 1-O-beta-D-Glucopyranosyl anthranilate 1-O-beta-D-Glucopyranosyl anthranilate C13H17NO7 299 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC(=O)c2ccccc2N)[C@@H]([C@H]([C@@H]1O)O)O GTQKOJVFDJDUGN-HMUNZLOLSA-N InChI=1S/C13H17NO7/c14-7-4-2-1-3-6(7)12(19)21-13-11(18)10(17)9(16)8(5-15)20-13/h1-4,8-11,13,15-18H,5,14H2/t8-,9-,10+,11-,13+/m1/s1 CPD-12835 cpd23604 MNXM9827 2-heptyl-4(1H)-quinolone 2-heptyl-4(1H)-quinolone C16H21NO 243 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCc1cc(=O)c2c([nH]1)cccc2 UYRHHBXYXSYGHA-UHFFFAOYSA-N 62219;75306 InChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18) C20643 CPD-12836 cpd23605 MNXM35090 2-heptyl-4-hydroxyquinoline 2-heptyl-4-hydroxyquinoline C16H23NO 245 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC1=Nc2c([CH](C1)O)cccc2 POWHEIUYDWIFET-UHFFFAOYSA-N InChI=1S/C16H23NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12,16-18H,2-6,9H2,1H3 CPD-12837 cpd23606 MNXM35089 2-heptyl-3,4-dihydroxyquinoline 2-heptyl-3,4-dihydroxyquinoline C16H23NO2 261 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCC[CH]1Nc2ccccc2C(=O)[CH]1O SLKICHKRVPGLCY-UHFFFAOYSA-N InChI=1S/C16H23NO2/c1-2-3-4-5-6-11-14-16(19)15(18)12-9-7-8-10-13(12)17-14/h7-10,15,17-19H,2-6,11H2,1H3 CPD-12839 cpd23607 MNXM9766 2,4-dihydroxyquinoline 2,4-dihydroxyquinoline C9H9NO2 163 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1CC(=O)c2c(N1)cccc2 RJINPVKBEQSXIS-UHFFFAOYSA-N InChI=1S/C9H9NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5,9-12H CPD-12841 cpd23608 MNXM164954 N-debenzoyl-(3'-RS)-2'-deoxytaxol N-debenzoyl-(3'-RS)-2'-deoxytaxol C40H48NO12 733 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=C(O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)C)O)OC(=O)C)C[C@H](c1ccccc1)[NH3+] YNAFMBLTFSPCAE-RVJKEIMSSA-O InChI=1S/C40H47NO12/c1-21-27(51-30(45)17-26(41)24-13-9-7-10-14-24)19-40(48)35(52-36(47)25-15-11-8-12-16-25)33-38(6,28(44)18-29-39(33,20-49-29)53-23(3)43)34(46)32(50-22(2)42)31(21)37(40,4)5/h7-16,26-29,32-33,35,44,48H,17-20,41H2,1-6H3/p+1/t26-,27+,28+,29-,32-,33+,35+,38-,39+,40-/m1/s1 CPD-12845 cpd23609 MNXM21521 reduced pyocyanine reduced pyocyanine C13H12N2O 212 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cn1c2ccccc2[nH]c2c1cccc2O ZWVBCRHOFNVAHM-UHFFFAOYSA-N 8653 InChI=1S/C13H12N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8,14,16H,1H3 CPD-12848 cpd23610 MNXM166262 31-norcycloartenol 31-norcycloartenol C29H48O 412 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC13[C@H]2CC[C@@H]2C3(C1)CC[C@@H]([C@H]2C)O)C)C)C XZEUYTKSAYNYPK-ITXKMNLDSA-N InChI=1S/C29H48O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h8,20-25,30H,7,9-18H2,1-6H3/t20-,21+,22?,23+,24+,25?,26-,27+,28?,29?/m1/s1 cpd23611 MNXM481863 29-norlanosterol 29-norlanosterol C29H48O 412 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C)C KLZWTHGLLDRKHD-SGMLBUMVSA-N InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-13-17-29(7)25-12-11-23-21(4)26(30)15-16-27(23,5)24(25)14-18-28(22,29)6/h9,20-23,26,30H,8,10-18H2,1-7H3/t20-,21+,22?,23?,26+,27+,28-,29+/m1/s1 cpd23612 MNXM10265 4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol 4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol C28H44O 396 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC[C@H]([C@H]1CC=C2[C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C QJVMEAZHJKXWJD-FEOMKCNXSA-N InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,13,19-20,22-23,26,29H,7,9-12,14-17H2,1-6H3/t19-,20+,22?,23?,26+,27-,28+/m1/s1 CPD-12853 cpd23613 MNXM18842 DIP DIP C12H22O14P 422 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](OP(=O)(O[C@@H]2[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]2O)O)O)[O-])[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O FIIUDBCIQWHEHT-VOEMVRBLSA-M InChI=1S/C12H23O14P/c13-1-3(15)7(19)11(8(20)4(1)16)25-27(23,24)26-12-9(21)5(17)2(14)6(18)10(12)22/h1-22H,(H,23,24)/p-1/t1-,2-,3-,4+,5-,6+,7-,8-,9+,10+,11-,12- CPD-12857 cpd23614 MNXM481839 24-dehydrolophenol 24-dehydrolophenol C28H46O 398 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C MUPKQZRBZSOULX-HHBKRKAPSA-N InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,10,19-20,22-26,29H,7,9,11-17H2,1-6H3/t19-,20+,22?,23?,24?,25?,26+,27-,28+/m1/s1 cpd23615 MNXM10259 4alpha-hydroxymethyl,4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol 4alpha-hydroxymethyl,4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol C31H52O2 456 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@]1(C)[C@@H](O)CCC23[C@H]1CC[C@@H]1C3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C FQXKPPBUTHZNET-PJGVALEYSA-N InChI=1S/C31H52O2/c1-20(2)21(3)8-9-22(4)23-12-14-29(7)25-11-10-24-27(5,19-32)26(33)13-15-30(24)18-31(25,30)17-16-28(23,29)6/h20,22-26,32-33H,3,8-19H2,1-2,4-7H3/t22-,23?,24?,25?,26+,27+,28-,29+,30?,31?/m1/s1 CPD-12865 cpd23616 MNXM10252 4alpha-formyl,4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol 4alpha-formyl,4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol C31H50O2 454 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[C@]1(C)[C@@H](O)CCC23[C@H]1CC[C@@H]1C3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C FAQRUJCAUFLERP-PJGVALEYSA-N InChI=1S/C31H50O2/c1-20(2)21(3)8-9-22(4)23-12-14-29(7)25-11-10-24-27(5,19-32)26(33)13-15-30(24)18-31(25,30)17-16-28(23,29)6/h19-20,22-26,33H,3,8-18H2,1-2,4-7H3/t22-,23?,24?,25?,26+,27+,28-,29+,30?,31?/m1/s1 CPD-12866 cpd23617 MNXM10245 4alpha-carboxy-4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol 4alpha-carboxy-4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol C31H49O3 470 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC13[C@H]2CC[C@@H]2C3(C1)CC[C@@H]([C@@]2(C)C(=O)[O-])O)C)C RLRGKMMFFVWPHT-IJTKOOHQSA-M InChI=1S/C31H50O3/c1-19(2)20(3)8-9-21(4)22-12-14-28(6)23-10-11-24-29(7,26(33)34)25(32)13-15-30(24)18-31(23,30)17-16-27(22,28)5/h19,21-25,32H,3,8-18H2,1-2,4-7H3,(H,33,34)/p-1/t21-,22?,23?,24?,25+,27-,28+,29+,30?,31?/m1/s1 CPD-12867 cpd23618 MNXM484603 3H,19H-cyclopropa[9,10]cyclopenta[a]phenanthrene 3H,19H-cyclopropa[9,10]cyclopenta[a]phenanthrene C30H48O 424 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC13[C@H]2CC[C@@H]2C3(C1)CCC(=O)[C@H]2C)C)C NFRXSIOHGADFRG-DLOQIHEPSA-N InChI=1S/C30H48O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-24,26H,3,8-18H2,1-2,4-7H3/t21-,22+,23?,24?,26?,27-,28+,29?,30?/m1/s1 cpd23619 MNXM10328 5-methyl-phenazine-1-carboxylate 5-methyl-phenazine-1-carboxylate C14H10N2O2 238 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1cccc2c1nc1ccccc1[n+]2C WBQUROCKWAJPFB-UHFFFAOYSA-N 62221 InChI=1S/C14H10N2O2/c1-16-11-7-3-2-6-10(11)15-13-9(14(17)18)5-4-8-12(13)16/h2-8H,1H3 C21295 CPD-12869 cpd23620 MNXM74889 9,10-diazaanthracene 9,10-diazaanthracene C12H8N2 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)nc1c(n2)cccc1 PCNDJXKNXGMECE-UHFFFAOYSA-N 36674 InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H C21476 CPD-12873 cpd23621 MNXM37861 5,10-dihydro-phenazine-1-carboxylate 5,10-dihydro-phenazine-1-carboxylate C13H9N2O2 226 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1cccc2c1[nH]c1ccccc1[nH]2 RWCXEOMFBZOODX-UHFFFAOYSA-M 78312;79181 InChI=1S/C13H10N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7,14-15H,(H,16,17)/p-1 C20981 CPD-12874 cpd23622 MNXM90758 (-)-gamma-cadinene (-)-gamma-cadinene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=C[C@H]2[C@H](CC1)C(=C)CC[C@@H]2C(C)C WRHGORWNJGOVQY-RBSFLKMASA-N 63203 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m1/s1 C19738 CPD-12881 cpd23623 MNXM30181 (+)-gamma-gurjunene (+)-gamma-gurjunene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH]1CC[C@H]2C1=C[C@@H](CC[C@H]2C)C(=C)C DUYRYUZIBGFLDD-ZXCYLUJYSA-N InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9,11-14H,1,5-8H2,2-4H3/t11-,12?,13-,14-/m1/s1 CPD-12892 cpd23624 MNXM31699 (S)-(-)-3,7-dimethyl-6-octenoic acid (S)-(-)-3,7-dimethyl-6-octenoic acid C10H17O2 170 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C[C@H](CC(=O)[O-])CCC=C(C)C GJWSUKYXUMVMGX-VIFPVBQESA-M InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)/p-1/t9-/m0/s1 CPD-12894 cpd23625 MNXM31530 (R)-(+)-citronellate (R)-(+)-citronellate C10H17O2 170 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C[C@@H](CC(=O)[O-])CCC=C(C)C GJWSUKYXUMVMGX-SECBINFHSA-M InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)/p-1/t9-/m1/s1 CPD-12895 cpd23626 MNXM31472 (5E,9E)-6,10,14-trimethyl-5,9,13-pentadecatrien-2-one (5E,9E)-6,10,14-trimethyl-5,9,13-pentadecatrien-2-one C18H30O 262 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CCC(=O)C)/C)/CCC=C(C)C LTUMRKDLVGQMJU-IUBLYSDUSA-N 67252 InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+ CPD-12898 cpd23627 MNXM724747 (5E)-6,10-dimethyl-5,9-undecen-2-one (5E)-6,10-dimethyl-5,9-undecen-2-one C13H22O 194 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CCC(=O)C)/CCC=C(C)C HNZUNIKWNYHEJJ-FMIVXFBMSA-N HMDB31846 67206 InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+ CPD-12901 cpd23628 MNXM18817 KDO-lipid A KDO-lipid A C102H185N2O32P2 2016 ModelSEED -5 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC(=O)O[C@@H](CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]2O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@]1(C[C@@H](O)[C@H]([C@H](O1)[C@@H](CO)O)O)C(=O)[O-])CCCCCCCCCCC AZXYYZACAOTCLK-KZEXERDDSA-I InChI=1S/C102H190N2O32P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-88(113)129-80(66-60-54-48-42-35-29-23-17-11-5)72-90(115)133-98-92(104-86(111)71-79(65-59-53-47-41-34-28-22-16-10-4)128-87(112)67-61-55-49-43-36-30-24-18-12-6)99(131-84(96(98)135-137(120,121)122)76-127-102(101(118)119)73-81(108)93(116)95(134-102)82(109)74-105)126-75-83-94(117)97(132-89(114)70-78(107)64-58-52-46-40-33-27-21-15-9-3)91(100(130-83)136-138(123,124)125)103-85(110)69-77(106)63-57-51-45-39-32-26-20-14-8-2/h77-84,91-100,105-109,116-117H,7-76H2,1-6H3,(H,103,110)(H,104,111)(H,118,119)(H2,120,121,122)(H2,123,124,125)/p-5/t77-,78-,79-,80-,81-,82-,83-,84-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,102-/m1/s1 CPD-12903 cpd23629 MNXM10263 4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol 4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol C29H48O2 428 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1[C@@H](O)CC[C@]2([C@H]1CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C QFGCPIMZVWPNNF-UPNGPVLHSA-N InChI=1S/C29H48O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-21-9-10-25-22(17-30)27(31)14-16-29(25,6)26(21)13-15-28(23,24)5/h9,18,20,22-27,30-31H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23?,24?,25?,26?,27+,28-,29+/m1/s1 CPD-12907 cpd23630 MNXM10256 4alpha-formyl-ergosta-7,24(241)-dien-3beta-ol 4alpha-formyl-ergosta-7,24(241)-dien-3beta-ol C29H46O2 426 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[C@@H]1[C@@H](O)CC[C@]2([C@H]1CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C RFKHEEQSEZBUAP-UPNGPVLHSA-N InChI=1S/C29H46O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-21-9-10-25-22(17-30)27(31)14-16-29(25,6)26(21)13-15-28(23,24)5/h9,17-18,20,22-27,31H,3,7-8,10-16H2,1-2,4-6H3/t20-,22+,23?,24?,25?,26?,27+,28-,29+/m1/s1 CPD-12908 cpd23631 MNXM10249 4alpha-carboxy-ergosta-7,24(241)-dien-3beta-ol 4alpha-carboxy-ergosta-7,24(241)-dien-3beta-ol C29H45O3 442 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C=C(C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C(=O)[O-])O)C URESBFJPXATWDO-LJLXCQIASA-M InChI=1S/C29H46O3/c1-17(2)18(3)7-8-19(4)21-11-12-22-20-9-10-24-26(27(31)32)25(30)14-16-29(24,6)23(20)13-15-28(21,22)5/h9,17,19,21-26,30H,3,7-8,10-16H2,1-2,4-6H3,(H,31,32)/p-1/t19-,21?,22?,23?,24?,25+,26+,28-,29-/m1/s1 CPD-12909 cpd23632 MNXM11497 episterone episterone C28H44O 396 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2([C@H](C1)CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C XFPWUGLDJACLNZ-FPDLJONZSA-N InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-21,24-26H,3,7-9,11-17H2,1-2,4-6H3/t20-,21?,24?,25?,26?,27+,28-/m1/s1 CPD-12910 cpd23633 MNXM10264 4alpha-hydroxymethyl-stigmasta-7,24(241)-dien-3beta-ol 4alpha-hydroxymethyl-stigmasta-7,24(241)-dien-3beta-ol C30H50O2 442 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1[C@@H](O)CC[C@]2([C@H]1CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC/C(=C/C)/C(C)C)C)C)C NUAGPLGAOGOSCQ-UHNXXBSUSA-N InChI=1S/C30H50O2/c1-7-21(19(2)3)9-8-20(4)24-12-13-25-22-10-11-26-23(18-31)28(32)15-17-30(26,6)27(22)14-16-29(24,25)5/h7,10,19-20,23-28,31-32H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24?,25?,26?,27?,28+,29-,30+/m1/s1 CPD-12911 cpd23634 MNXM10257 4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol 4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol C30H48O2 440 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[C@@H]1[C@@H](O)CC[C@]2([C@H]1CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC/C(=C/C)/C(C)C)C)C)C YTPAERFJSRKUSQ-UHNXXBSUSA-N InChI=1S/C30H48O2/c1-7-21(19(2)3)9-8-20(4)24-12-13-25-22-10-11-26-23(18-31)28(32)15-17-30(26,6)27(22)14-16-29(24,25)5/h7,10,18-20,23-28,32H,8-9,11-17H2,1-6H3/b21-7-/t20-,23+,24?,25?,26?,27?,28+,29-,30+/m1/s1 CPD-12912 cpd23635 MNXM10250 4alpha-carboxy-stigmasta-7,24(241)-dien-3beta-ol 4alpha-carboxy-stigmasta-7,24(241)-dien-3beta-ol C30H47O3 456 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C/C=C(\C(C)C)/CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C(=O)[O-])O)C PLFNGFVQAIAQFS-GORJCXOYSA-M InChI=1S/C30H48O3/c1-7-20(18(2)3)9-8-19(4)22-12-13-23-21-10-11-25-27(28(32)33)26(31)15-17-30(25,6)24(21)14-16-29(22,23)5/h7,10,18-19,22-27,31H,8-9,11-17H2,1-6H3,(H,32,33)/p-1/b20-7-/t19-,22?,23?,24?,25?,26+,27+,29-,30-/m1/s1 CPD-12914 cpd23636 MNXM488522 5alpha-stigmasta-7,Z-24(28)-dien-3-one 5alpha-stigmasta-7,Z-24(28)-dien-3-one C29H46O 410 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C(\C(C)C)/CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2)C XHRPJMCAEXVFFM-COVCQKSXSA-N InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,11,19-20,22,25-27H,8-10,12-18H2,1-6H3/b21-7-/t20-,22?,25?,26?,27?,28+,29-/m1/s1 cpd23637 MNXM484573 30-hydroxycycloartenol 30-hydroxycycloartenol C30H50O2 442 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@]1(C)[C@@H](O)CCC23[C@H]1CC[C@@H]1C3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC=C(C)C)C)C UTTLWQMTEWKFNX-JHXOHJETSA-N InChI=1S/C30H50O2/c1-20(2)8-7-9-21(3)22-12-14-28(6)24-11-10-23-26(4,19-31)25(32)13-15-29(23)18-30(24,29)17-16-27(22,28)5/h8,21-25,31-32H,7,9-19H2,1-6H3/t21-,22?,23+,24?,25+,26+,27-,28+,29?,30?/m1/s1 cpd23638 MNXM10261 4alpha-hydroxymethyl-5alpha-cholesta-7,24-dien-3beta-ol 4alpha-hydroxymethyl-5alpha-cholesta-7,24-dien-3beta-ol C28H46O2 414 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1[C@@H](O)CC[C@]2([C@H]1CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC=C(C)C)C)C)C FTXKHJXUVPWVQB-MPPZDLAKSA-N InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,9,19,21-26,29-30H,6,8,10-17H2,1-5H3/t19-,21+,22?,23?,24?,25?,26+,27-,28+/m1/s1 CPD-12917 cpd23639 MNXM10251 4alpha-formyl,4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-cholest-24-en-3beta-ol 4alpha-formyl,4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-cholest-24-en-3beta-ol C30H48O2 440 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[C@]1(C)[C@@H](O)CCC23[C@H]1CC[C@@H]1C3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC=C(C)C)C)C HPCOTHKWIJPKNI-JHXOHJETSA-N InChI=1S/C30H48O2/c1-20(2)8-7-9-21(3)22-12-14-28(6)24-11-10-23-26(4,19-31)25(32)13-15-29(23)18-30(24,29)17-16-27(22,28)5/h8,19,21-25,32H,7,9-18H2,1-6H3/t21-,22?,23+,24?,25+,26+,27-,28+,29?,30?/m1/s1 CPD-12918 cpd23640 MNXM10244 4alpha-carboxy,4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-cholest-24-en-3beta-ol 4alpha-carboxy,4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-cholest-24-en-3beta-ol C30H47O3 456 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC13[C@H]2CC[C@@H]2C3(C1)CC[C@@H]([C@@]2(C)C(=O)[O-])O)C)C)C GHMALMMXVUBOFV-LJRYFCCKSA-M InChI=1S/C30H48O3/c1-19(2)8-7-9-20(3)21-12-14-27(5)22-10-11-23-28(6,25(32)33)24(31)13-15-29(23)18-30(22,29)17-16-26(21,27)4/h8,20-24,31H,7,9-18H2,1-6H3,(H,32,33)/p-1/t20-,21?,22?,23+,24+,26-,27+,28+,29?,30?/m1/s1 CPD-12919 cpd23641 MNXM14804 4alpha,14alpha-dimethyl-9beta,19-cyclo-5alpha-cholest-24-en-3-one 4alpha,14alpha-dimethyl-9beta,19-cyclo-5alpha-cholest-24-en-3-one C29H46O 410 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC13[C@H]2CC[C@@H]2C3(C1)CCC(=O)[C@H]2C)C)C)C DNRVHCHSZDHKIM-ISKPYTTESA-N InChI=1S/C29H46O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h8,20-23,25H,7,9-18H2,1-6H3/t20-,21+,22?,23+,25?,26-,27+,28?,29?/m1/s1 CPD-12920 cpd23642 MNXM161185 NaNO3 NaNO3 null 84.995 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null VWDWKYIASSYTQR-UHFFFAOYSA-N 63005 InChI=1S/NO3.Na/c2-1(3)4;/q-1;+1 CPD-12921 cpd23643 MNXM60012 1,6-Anhydro-beta-D-glucose 1,6-Anhydro-beta-D-glucose C6H10O5 162 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1[C@H](O)[C@@H]2CO[C@H]([C@@H]1O)O2 TWNIBLMWSKIRAT-VFUOTHLCSA-N HMDB00640 30997;86533 InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1 CPD-12923 cpd23644 MNXM47579 conduritol-beta-epoxide conduritol-beta-epoxide C6H10O5 162 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1[C@H](O)[C@@H](O)[CH]2[CH]([C@@H]1O)O2 ZHMWOVGZCINIHW-SPHYCDKFSA-N InChI=1S/C6H10O5/c7-1-2(8)4(10)6-5(11-6)3(1)9/h1-10H/t1-,2-,3+,4+,5?,6?/m0/s1 CPD-12924 cpd23645 MNXM88003 trihydroxypyrazine trihydroxypyrazine C4H4N2O3 128 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [n-]1c(O)c[nH]c(=O)c1=O CYYHJYKSHDLDAR-UHFFFAOYSA-M InChI=1S/C4H4N2O3/c7-2-1-5-3(8)4(9)6-2/h1H,(H3,5,6,7,8,9)/p-1 CPD-12925 cpd23646 MNXM10254 4alpha-formyl-5alpha-cholesta-7,24-dien-3beta-ol 4alpha-formyl-5alpha-cholesta-7,24-dien-3beta-ol C28H44O2 412 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[C@@H]1[C@@H](O)CC[C@]2([C@H]1CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC=C(C)C)C)C)C KOEJZCDRYVVSCX-MPPZDLAKSA-N InChI=1S/C28H44O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,9,17,19,21-26,30H,6,8,10-16H2,1-5H3/t19-,21+,22?,23?,24?,25?,26+,27-,28+/m1/s1 CPD-12927 cpd23647 MNXM10247 4alpha-carboxy-5alpha-cholesta-7,24-dien-3beta-ol 4alpha-carboxy-5alpha-cholesta-7,24-dien-3beta-ol C28H43O3 428 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C(=O)[O-])O)C)C BWHPOOZLIGPHHL-SMKHTKCXSA-M InChI=1S/C28H44O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h7,9,18,20-25,29H,6,8,10-16H2,1-5H3,(H,30,31)/p-1/t18-,20?,21?,22?,23?,24+,25+,27-,28-/m1/s1 CPD-12928 cpd23648 MNXM14956 5alpha-cholesta-7,24-dien-3-one 5alpha-cholesta-7,24-dien-3-one C27H42O 382 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2([C@H](C1)CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC=C(C)C)C)C)C LHHHZZHKUVLCJI-AQYZSWGVSA-N InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,10,19-20,23-25H,6,8-9,11-17H2,1-5H3/t19-,20?,23?,24?,25?,26+,27-/m1/s1 CPD-12929 cpd23649 MNXM10724 apo-4'-lycopenal apo-4'-lycopenal C35H46O 482 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C QPKNTQUMMSIKLQ-YMWARTTESA-N InChI=1S/C35H46O/c1-29(2)16-11-19-32(5)22-14-25-33(6)23-12-20-30(3)17-9-10-18-31(4)21-13-24-34(7)26-15-27-35(8)28-36/h9-10,12-18,20-28H,11,19H2,1-8H3/b10-9+,20-12+,21-13+,25-14+,26-15+,30-17+,31-18+,32-22+,33-23+,34-24+,35-27+ CPD-12936 cpd23650 MNXM10725 apo-4'-lycopenoate apo-4'-lycopenoate C35H45O2 498 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C(=O)[O-])/C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C AWXQRWPOQLJGPZ-MTXADBHRSA-M InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)/p-1/b10-9+,20-12+,21-13+,24-14+,26-15+,29-17+,30-18+,31-22+,32-23+,33-25+,34-27+ CPD-12937 cpd23651 MNXM54783 gaudimycin A gaudimycin A C19H16O6 340 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CC(=O)[C@]2([C@](C1)(O)CCC1=C2C(=O)c2c(C1=O)c(O)ccc2)O KLNNAJPQYUHCLI-OALUTQOASA-N InChI=1S/C19H16O6/c1-9-7-13(21)19(25)15-11(5-6-18(19,24)8-9)16(22)14-10(17(15)23)3-2-4-12(14)20/h2-4,7,20,24-25H,5-6,8H2,1H3/t18-,19-/m0/s1 CPD-12940 cpd23652 MNXM54784 gaudimycin B gaudimycin B C19H16O7 356 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CC(=O)[C@]2([C@](C1)(O)C[C@H](C1=C2C(=O)c2c(C1=O)c(O)ccc2)O)O XKRMMVFULPCHPV-ZBJVWZGCSA-N InChI=1S/C19H16O7/c1-8-5-12(22)19(26)15-14(11(21)7-18(19,25)6-8)17(24)13-9(16(15)23)3-2-4-10(13)20/h2-5,11,20-21,25-26H,6-7H2,1H3/t11-,18-,19+/m1/s1 CPD-12941 cpd23653 MNXM65926 oviedomycin oviedomycin C19H11O7 350 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [O-]C1=C2C3=C(C(=[O+])C=C2C(=[O+])C(=C1[O-])C)C(=C1C(=CC=CC1=[O+])C3=[O+])[O-] LRVJUCBWMNTDLP-UHFFFAOYSA-K InChI=1S/C19H10O7/c1-6-15(22)8-5-10(21)13-14(12(8)19(26)16(6)23)17(24)7-3-2-4-9(20)11(7)18(13)25/h2-5,20-21,23H,1H3/p-3 CPD-12942 cpd23654 MNXM54971 gilvocarcin V gilvocarcin V null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc2c(c3c1c(O)ccc3[C@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)oc(=O)c1c2c(OC)cc(c1)C=C CPD-12943 cpd23655 MNXM82139 simocylinone D8 simocylinone D8 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CC(=O)C2(C(C1)(O)C[CH](C13C2(O1)C(=O)c1ccc(c(c1[CH]3O)O)*)O)O CPD-12944 cpd23656 MNXM10451 8-methyltetraphene-1,5,6,11,12-pentol 8-methyltetraphene-1,5,6,11,12-pentol C19H14O5 322 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc(O)c2c(c1)cc(c1c2c(O)c2c(c1O)c(O)ccc2)O QJAAWKOYOVZDJF-UHFFFAOYSA-N InChI=1S/C19H14O5/c1-8-5-9-7-13(22)16-17(14(9)12(21)6-8)18(23)10-3-2-4-11(20)15(10)19(16)24/h2-7,20-24H,1H3 CPD-12951 cpd23657 MNXM9959 3,5,7,9,11,13,15,17,19-nonaoxoicosanoate 3,5,7,9,11,13,15,17,19-nonaoxoicosanoate C20H21O11 438 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(CC(=O)CC(=O)CC(=O)CC(=O)/C=C(\O)/C)CC(=O)CC(=O)CC(=O)CC(=O)[O-] IIQCJOQENFQELS-UHFFFAOYSA-M InChI=1S/C20H22O11/c1-11(21)2-12(22)3-13(23)4-14(24)5-15(25)6-16(26)7-17(27)8-18(28)9-19(29)10-20(30)31/h2-10H2,1H3,(H,30,31)/p-1 CPD-12955 cpd23658 MNXM31067 (3R,12betaS)-3,7,8-trihydroxy-3-methyl-4,12beta-dihydro-2H-tetraphene-1,6-dione (3R,12betaS)-3,7,8-trihydroxy-3-methyl-4,12beta-dihydro-2H-tetraphene-1,6-dione C19H15O5 323 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1C[C@](C)(O)Cc2c1c1cc3cccc(c3c(c1c(c2)[O-])O)O InChI=1S/C19H15O5/c1-19(24)7-10-6-13(21)17-11(15(10)14(22)8-19)5-9-3-2-4-12(20)16(9)18(17)23/h2-6,20,23-24H,7-8H2,1H3/q-1/t19-/m1/s1/CRV:15-1 CPD-12956 cpd23659 MNXM9973 3-(2-formyl-6-hydroxy-4-methylphenyl)-8-hydroxy-1,4-dioxonaphthalene-2-carboxylate 3-(2-formyl-6-hydroxy-4-methylphenyl)-8-hydroxy-1,4-dioxonaphthalene-2-carboxylate C19H11O7 352 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=Cc1cc(C)cc(c1C1=C(C(=O)[O-])C(=O)c2c(C1=O)cccc2O)O HOPILBBXJLVQDY-UHFFFAOYSA-M InChI=1S/C19H12O7/c1-8-5-9(7-20)13(12(22)6-8)15-16(19(25)26)18(24)14-10(17(15)23)3-2-4-11(14)21/h2-7,21-22H,1H3,(H,25,26)/p-1 CPD-12957 cpd23660 MNXM59527 2,3,6-trideoxy-L-threo-hexose 2,3,6-trideoxy-L-threo-hexose C6H12O3 132 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1CC[C@@H]([C@@H](O1)C)O XXIHHRIZGBRENI-WDSKDSINSA-N 32485 InChI=1S/C6H12O3/c1-5(8)6(9)3-2-4-7/h4-6,8-9H,2-3H2,1H3/t5-,6-/m0/s1 CPD-12959 cpd23661 MNXM61303 megalomicin C megalomicin C C46H84N2O16 918 ModelSEED 2 1 0 null 0 10000000 10000000 null null null CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC(=O)C)O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)[NH+](C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)O[C@@H]1O[C@@H](C)[C@@H]([C@@H](C1)[NH+](C)C)O NUUJSKZDERPQHB-WOEOKSAPSA-P InChI=1S/C46H82N2O16/c1-17-32-46(12,56)39(53)24(4)35(50)22(2)20-45(11,64-33-19-31(48(15)16)36(51)27(7)58-33)41(62-43-37(52)30(47(13)14)18-23(3)57-43)25(5)38(26(6)42(55)60-32)61-34-21-44(10,63-29(9)49)40(54)28(8)59-34/h22-28,30-34,36-41,43,51-54,56H,17-21H2,1-16H3/p+2/t22-,23+,24+,25+,26-,27+,28+,30-,31-,32-,33+,34+,36+,37+,38+,39-,40+,41-,43-,44-,45-,46-/m1/s1 CPD-12967 cpd23662 MNXM9530 1,2-dihydroxyethylphosphonate 1,2-dihydroxyethylphosphonate C2H6O5P 142 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[CH](P(=O)(O)[O-])O JDBGBZHVBYODFB-UHFFFAOYSA-M InChI=1S/C2H7O5P/c3-1-2(4)8(5,6)7/h2-4H,1H2,(H2,5,6,7)/p-1 CPD-12968 cpd23663 MNXM9613 1-hydroxy-2-phosphorylethylphosphonate 1-hydroxy-2-phosphorylethylphosphonate C2H5O8P2 222 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[CH](P(=O)(O)[O-])COP(=O)([O-])[O-] UCAULRBMUYBLIK-UHFFFAOYSA-K InChI=1S/C2H8O8P2/c3-2(11(4,5)6)1-10-12(7,8)9/h2-3H,1H2,(H2,4,5,6)(H2,7,8,9)/p-3 CPD-12969 cpd23664 MNXM9640 1-keto-2-phosphorylethylphosphonate 1-keto-2-phosphorylethylphosphonate C2H2O8P2 220 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(P(=O)([O-])[O-])COP(=O)([O-])[O-] NXRMEXANZIDLKA-UHFFFAOYSA-J InChI=1S/C2H6O8P2/c3-2(11(4,5)6)1-10-12(7,8)9/h1H2,(H2,4,5,6)(H2,7,8,9)/p-4 CPD-12970 cpd23665 MNXM9601 1-amino-2-phosphorylethylphosphonate 1-amino-2-phosphorylethylphosphonate C2H6NO7P2 221 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [NH3+][CH](P(=O)([O-])[O-])COP(=O)([O-])[O-] AJBXZWTWPNKINS-UHFFFAOYSA-K InChI=1S/C2H9NO7P2/c3-2(11(4,5)6)1-10-12(7,8)9/h2H,1,3H2,(H2,4,5,6)(H2,7,8,9)/p-3 CPD-12971 cpd23666 MNXM10483 [1-(2-amino-4-methylpentanamido)ethenyl]phosphonate [1-(2-amino-4-methylpentanamido)ethenyl]phosphonate C8H17N2O4P 236 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+][CH](C(=O)NC(=C)P(=O)(O)[O-])CC(C)C SYMOEISBFNBXFQ-UHFFFAOYSA-N InChI=1S/C8H17N2O4P/c1-5(2)4-7(9)8(11)10-6(3)15(12,13)14/h5,7H,3-4,9H2,1-2H3,(H,10,11)(H2,12,13,14) CPD-12972 cpd23667 MNXM11343 desmethyl dehydrophos desmethyl dehydrophos C10H20N3O5P 293 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]CC(=O)N[CH](C(=O)NC(=C)P(=O)(O)[O-])CC(C)C JNCOZOLNZNSFRQ-UHFFFAOYSA-N InChI=1S/C10H20N3O5P/c1-6(2)4-8(13-9(14)5-11)10(15)12-7(3)19(16,17)18/h6,8H,3-5,11H2,1-2H3,(H,12,15)(H,13,14)(H2,16,17,18) CPD-12973 cpd23668 MNXM17176 A53868 A53868 C11H22N3O5P 307 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COP(=O)(C(=C)NC(=O)[CH](NC(=O)C[NH3+])CC(C)C)[O-] AEMANCFFPKYKRB-UHFFFAOYSA-N InChI=1S/C11H22N3O5P/c1-7(2)5-9(14-10(15)6-12)11(16)13-8(3)20(17,18)19-4/h7,9H,3,5-6,12H2,1-2,4H3,(H,13,16)(H,14,15)(H,17,18) CPD-12974 cpd23669 MNXM56144 heptane-3,5-dione heptane-3,5-dione C7H12O2 128 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC/C(=C/C(=O)CC)/O DGCTVLNZTFDPDJ-UHFFFAOYSA-N InChI=1S/C7H12O2/c1-3-6(8)5-7(9)4-2/h3-5H2,1-2H3 CPD-12975 cpd23670 MNXM65341 octane-2,4-dione octane-2,4-dione C8H14O2 142 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC(=O)/C=C(\O)/C GJYXGIIWJFZCLN-UHFFFAOYSA-N InChI=1S/C8H14O2/c1-3-4-5-8(10)6-7(2)9/h3-6H2,1-2H3 CPD-12976 cpd23671 MNXM34799 2-acetylcyclohexanone 2-acetylcyclohexanone C8H12O2 140 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC1=C(CCCC1)C(=O)C OEKATORRSPXJHE-UHFFFAOYSA-N InChI=1S/C8H12O2/c1-6(9)7-4-2-3-5-8(7)10/h7H,2-5H2,1H3 CPD-12977 cpd23672 MNXM16874 CPD-12980 CPD-12980 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1OC(=C[C@@H]([C@H]1O)O)C(=O)OC CPD-12980 cpd23673 MNXM507015 CPD-12981 CPD-12981 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1OC(=C[C@@H]([C@@H]1O)O)C(=O)[O-] cpd23674 MNXM507016 CPD-12982 CPD-12982 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1OC(=C[C@@H]([C@H]1O)O)C(=O)[O-] cpd23675 MNXM21427 beta-D-Man-4,6-pyruvate beta-D-Man-4,6-pyruvate C9H13O8 250 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@@H]1O[C@@H]2COC(O[C@H]2[C@@H]([C@@H]1O)O)(C)C(=O)[O-] QVVFNJUJKXWFAU-NIUNHYIHSA-M InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/p-1/t3-,4-,5+,6-,7-,9?/m1/s1 CPD-12983 cpd23676 MNXM507017 CPD-12984 CPD-12984 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O* cpd23677 MNXM16878 CPD-12985 CPD-12985 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1OC(=C[C@@H]([C@H]1O)O)C(=O)[O-] CPD-12985 cpd23678 MNXM30846 (5R,6R)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylate (5R,6R)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylate C7H9NO3 155 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1C=CC=C([C@H]1[NH3+])C(=O)[O-] XBTXTLKLSHACSS-PHDIDXHHSA-N 60843;60848 InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m1/s1 CPD-12987 cpd23679 MNXM169582 (1R)-1,2,10,10a-tetrahydrophenazine-1-carboxylate (1R)-1,2,10,10a-tetrahydrophenazine-1-carboxylate C13H11N2O2 228 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1cccc2c1[nH]c1cccc(c1[nH]2)C(=O)[O-] JMGCBMVXHPNSFZ-SZSXPDSJSA-M InChI=1S/C13H12N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-3,5-8,12,15H,4H2,(H,16,17)/p-1/t8-,12?/m1/s1 cpd23680 MNXM169804 (1R,6R)-1,2,5,5a,6,7-hexahydrophenazine-1,6-dicarboxylate (1R,6R)-1,2,5,5a,6,7-hexahydrophenazine-1,6-dicarboxylate C14H12N2O4 274 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]1C=CC[CH]2[C@H]1N=C1CCC=C(C1=N2)C(=O)[O-] FXTPBWZKMDQSSJ-KQUALDNSSA-L InChI=1S/C14H14N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-2,5-8,11,16H,3-4H2,(H,17,18)(H,19,20)/p-2/t7-,8-,11?/m1/s1 cpd23681 MNXM16879 CPD-12991 CPD-12991 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(C[C@@H](C(=O)[O-])[NH3+])N[CH](C(=O)[O-])* CPD-12991 cpd23682 MNXM61672 methoxyacetate methoxyacetate C3H5O3 90 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)COC RMIODHQZRUFFFF-UHFFFAOYSA-M HMDB41929 132097;132098 InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1 CPD-12993 cpd23683 MNXM83929 tetrahydropteroyl penta-L-glutamate tetrahydropteroyl penta-L-glutamate C39H45N11O18 961 ModelSEED -6 1 0 null 0 10000000 10000000 null null null O=C(N[C@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])CC[C@@H](C(=O)[O-])NC(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1)c(=O)[nH]c(n2)N MEFNETHLDFHDHW-CKOZHMEPSA-J InChI=1S/C39H51N11O18/c40-39-49-31-30(33(58)50-39)43-19(16-42-31)15-41-18-3-1-17(2-4-18)32(57)48-24(38(67)68)8-13-28(54)46-22(36(63)64)6-11-26(52)44-20(34(59)60)5-10-25(51)45-21(35(61)62)7-12-27(53)47-23(37(65)66)9-14-29(55)56/h1-4,19-24,41,43H,5-16H2,(H,44,52)(H,45,51)(H,46,54)(H,47,53)(H,48,57)(H,55,56)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H4,40,42,49,50,58)/p-4/t19-,20+,21+,22+,23+,24+/m1/s1 CPD-12994 cpd23684 MNXM83930 tetrahydropteroyl tetra-L-glutamate tetrahydropteroyl tetra-L-glutamate C34H39N10O15 832 ModelSEED -5 1 0 null 0 10000000 10000000 null null null O=C(N[C@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])CC[C@@H](C(=O)[O-])NC(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1)c(=O)[nH]c(n2)N QMRDYSJNELIKRE-SYAJIYQZSA-K InChI=1S/C34H44N10O15/c35-34-43-27-26(29(51)44-34)38-17(14-37-27)13-36-16-3-1-15(2-4-16)28(50)42-21(33(58)59)7-11-24(47)40-19(31(54)55)5-9-22(45)39-18(30(52)53)6-10-23(46)41-20(32(56)57)8-12-25(48)49/h1-4,17-21,36,38H,5-14H2,(H,39,45)(H,40,47)(H,41,46)(H,42,50)(H,48,49)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H4,35,37,43,44,51)/p-3/t17-,18+,19+,20+,21+/m1/s1 CPD-12995 cpd23685 MNXM487455 5,10-methylenetetrahydropteroyl tri-L-glutamate 5,10-methylenetetrahydropteroyl tri-L-glutamate C30H33N9O12 715 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(N[C@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])CC[C@@H](C(=O)[O-])NC(=O)c1ccc(cc1)N1C[C@@H]2N(C1)c1c(NC2)nc([nH]c1=O)N IZNASDYZFZUYJM-XWSJACJDSA-K InChI=1S/C30H37N9O12/c31-30-36-24-23(26(45)37-30)39-13-38(12-16(39)11-32-24)15-3-1-14(2-4-15)25(44)35-19(29(50)51)6-9-21(41)33-17(27(46)47)5-8-20(40)34-18(28(48)49)7-10-22(42)43/h1-4,16-19H,5-13H2,(H,33,41)(H,34,40)(H,35,44)(H,42,43)(H,46,47)(H,48,49)(H,50,51)(H4,31,32,36,37,45)/p-3/t16-,17+,18+,19+/m1/s1 CPD-12996 cpd23686 MNXM37870 5,10-methylenetetrahydropteroyl tetra-L-glutamate 5,10-methylenetetrahydropteroyl tetra-L-glutamate C35H39N10O15 844 ModelSEED -5 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])NC(=O)c1ccc(cc1)N1CN2[C@@H](C1)CNc1c2c(=O)[nH]c(n1)N FKRJBFJWSHKJTM-FXTUREPZSA-J InChI=1S/C35H44N10O15/c36-35-42-28-27(30(52)43-35)45-15-44(14-18(45)13-37-28)17-3-1-16(2-4-17)29(51)41-22(34(59)60)7-11-25(48)39-20(32(55)56)5-9-23(46)38-19(31(53)54)6-10-24(47)40-21(33(57)58)8-12-26(49)50/h1-4,18-22H,5-15H2,(H,38,46)(H,39,48)(H,40,47)(H,41,51)(H,49,50)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H4,36,37,42,43,52)/p-4/t18-,19+,20+,21+,22+/m1/s1 CPD-12997 cpd23687 MNXM37869 5,10-methylenetetrahydropteroyl penta-L-glutamate 5,10-methylenetetrahydropteroyl penta-L-glutamate C40H45N11O18 973 ModelSEED -6 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])NC(=O)c1ccc(cc1)N1CN2[C@@H](C1)CNc1c2c(=O)[nH]c(n1)N ULQWZJXUXMEHOO-RFXJPFPRSA-I InChI=1S/C40H51N11O18/c41-40-48-32-31(34(59)49-40)51-17-50(16-20(51)15-42-32)19-3-1-18(2-4-19)33(58)47-25(39(68)69)8-13-29(55)45-23(37(64)65)6-11-27(53)43-21(35(60)61)5-10-26(52)44-22(36(62)63)7-12-28(54)46-24(38(66)67)9-14-30(56)57/h1-4,20-25H,5-17H2,(H,43,53)(H,44,52)(H,45,55)(H,46,54)(H,47,58)(H,56,57)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H4,41,42,48,49,59)/p-5/t20-,21+,22+,23+,24+,25+/m1/s1 CPD-12998 cpd23688 MNXM66246 4-nitrophenyl-beta-D-glucuronide 4-nitrophenyl-beta-D-glucuronide C12H12NO9 315 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]1O[C@@H](Oc2ccc(cc2)N(=O)=O)[C@@H]([C@H]([C@@H]1O)O)O QSUILVWOWLUOEU-GOVZDWNOSA-M 90146 InChI=1S/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-3-1-5(2-4-6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)/p-1/t7-,8-,9+,10-,12+/m0/s1 CPD-13 cpd23689 MNXM164510 alpha-3',4'-anhydrovinblastine alpha-3',4'-anhydrovinblastine C46H58N4O8 792 ModelSEED 2 1 0 null 0 10000000 10000000 null null null CCC1=C[CH]2C[NH+](C1)CCc1c(C(C2)(C(=O)OC)c2cc3c(cc2OC)N([C@H]2[C@]43CC[NH+]3[C@@H]4[C@@](CC)(C=CC3)[C@@H]([C@@]2(O)C(=O)OC)OC(=O)C)C)[nH]c2c1cccc2 FFRFGVHNKJYNOV-KJFFPPOMSA-P InChI=1S/C46H56N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,21-23,29,38-40,47,54H,8-9,15,17-20,24-26H2,1-7H3/p+2/t29?,38-,39+,40+,43-,44+,45?,46-/m1/s1 CPD-13001 cpd23690 MNXM34975 (E)-2-decenal (E)-2-decenal C10H18O 154 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCC/C=C/C=O MMFCJPPRCYDLLZ-CMDGGOBGSA-N HMDB30999 133455;61727;134220 InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,2-7H2,1H3/b9-8+ CPD-13003 cpd23691 MNXM16880 CPD-13005 CPD-13005 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](COS(=O)(=O)[O-])O[C@H]([C@@H]([C@H]2OS(=O)(=O)[O-])O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)OS(=O)(=O)[O-])*)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@H]1O)O)*)O)O CPD-13005 cpd23692 MNXM491813 benzylglucosinolate aglycone benzylglucosinolate aglycone C8H7NO4S2 247 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [S-]/C(=N\OS(=O)(=O)[O-])/Cc1ccccc1 InChI=1S/C8H9NO4S2/c10-15(11,12)13-9-8(14)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,14)(H,10,11,12)/CRV:15.6 cpd23693 MNXM9935 3',5'-diiodo-L-thyronine 3',5'-diiodo-L-thyronine C15H13I2NO4 525 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](Cc1ccc(cc1)Oc1cc(I)c(c(c1)I)O)[NH3+] LROTZSUGDZPWDN-ZDUSSCGKSA-N HMDB62348 InChI=1S/C15H13I2NO4/c16-11-6-10(7-12(17)14(11)19)22-9-3-1-8(2-4-9)5-13(18)15(20)21/h1-4,6-7,13,19H,5,18H2,(H,20,21)/t13-/m0/s1 CE2872 CPD-13008 cpd23694 MNXM6832 3-monoiodo-L-thyronine 3-monoiodo-L-thyronine C15H14INO4 399 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](Cc1ccc(c(c1)I)Oc1ccc(cc1)O)[NH3+] SXQVOFSDWXYIRP-ZDUSSCGKSA-N InChI=1S/C15H14INO4/c16-12-7-9(8-13(17)15(19)20)1-6-14(12)21-11-4-2-10(18)3-5-11/h1-7,13,18H,8,17H2,(H,19,20)/t13-/m0/s1 CPD-13009 cpd23695 MNXM2563 tetrahydropteroyl tri-L-glutamate tetrahydropteroyl tri-L-glutamate C29H33N9O12 703 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(N[C@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])CC[C@@H](C(=O)[O-])NC(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1)c(=O)[nH]c(n2)N RXWVHRYZTWZATH-XSLAGTTESA-J HMDB12290 17420;15224;26919;9489;26920;58140 InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,31,33H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)/p-4/t15-,16-,17-,18-/m0/s1 C04144 hpglu CPD-1301 cpd23696 MNXM8085 3'-T1 3'-T1 C15H14INO4 399 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](Cc1ccc(cc1)Oc1ccc(c(c1)I)O)[NH3+] RUIUIJSMLKJUDC-ZDUSSCGKSA-N InChI=1S/C15H14INO4/c16-12-8-11(5-6-14(12)18)21-10-3-1-9(2-4-10)7-13(17)15(19)20/h1-6,8,13,18H,7,17H2,(H,19,20)/t13-/m0/s1 CPD-13010 cpd23697 MNXM477485 2-[2-O-(alpha-D-mannopyranosyl)-alpha-D-glucopyranosyl]-3-phospho-D-glycerate 2-[2-O-(alpha-D-mannopyranosyl)-alpha-D-glucopyranosyl]-3-phospho-D-glycerate C15H24O17P 510 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[CH](C(=O)[O-])COP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O VIVKHWHSTAMQQD-NSJNHAMFSA-K InChI=1S/C15H27O17P/c16-1-4-7(18)8(19)10(21)15(29-4)32-12-5(2-17)30-14(11(22)9(12)20)31-6(13(23)24)3-28-33(25,26)27/h4-12,14-22H,1-3H2,(H,23,24)(H2,25,26,27)/p-3/t4-,5-,6?,7-,8+,9-,10+,11-,12-,14-,15-/m1/s1 cpd23698 MNXM477486 2-[2-O-(alpha-D-mannopyranosyl)-alpha-D-glucopyranosyl]-D-glycerate 2-[2-O-(alpha-D-mannopyranosyl)-alpha-D-glucopyranosyl]-D-glycerate C15H25O14 430 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[CH](C(=O)[O-])O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O ZAJZDPPRYAXERG-NSJNHAMFSA-M InChI=1S/C15H26O14/c16-1-4-7(19)8(20)10(22)15(26-4)29-12-5(2-17)27-14(11(23)9(12)21)28-6(3-18)13(24)25/h4-12,14-23H,1-3H2,(H,24,25)/p-1/t4-,5-,6?,7-,8+,9-,10+,11-,12-,14-,15-/m1/s1 cpd23699 MNXM8083 3'-iodothyronamine 3'-iodothyronamine C14H15INO2 355 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]CCc1ccc(cc1)Oc1ccc(c(c1)I)O HCYGDNGLWSZCCA-UHFFFAOYSA-O InChI=1S/C14H14INO2/c15-13-9-12(5-6-14(13)17)18-11-3-1-10(2-4-11)7-8-16/h1-6,9,17H,7-8,16H2/p+1 CPD-13016 cpd23700 MNXM6770 3,3'-T2AM 3,3'-T2AM C14H14I2NO2 481 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]CCc1ccc(c(c1)I)Oc1ccc(c(c1)I)O RKRRCKUQQDVLGU-UHFFFAOYSA-O InChI=1S/C14H13I2NO2/c15-11-8-10(2-3-13(11)18)19-14-4-1-9(5-6-17)7-12(14)16/h1-4,7-8,18H,5-6,17H2/p+1 CPD-13017 cpd23701 MNXM722368 UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-D-lysine UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-D-lysine C34H52N7O24P2 1007 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)NCCCC[C@H](C(=O)[O-])[NH3+])C)C)NC(=O)C WXBLSQNZKMJACT-PIRUYWTCSA-K InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/p-3/t14-,15+,17+,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1 cpd23702 MNXM9964 3,5-T2AM 3,5-T2AM C14H14I2NO2 481 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]CCc1cc(I)c(c(c1)I)Oc1ccc(cc1)O VRTFFYRVOATSBT-UHFFFAOYSA-O InChI=1S/C14H13I2NO2/c15-12-7-9(5-6-17)8-13(16)14(12)19-11-3-1-10(18)2-4-11/h1-4,7-8,18H,5-6,17H2/p+1 CPD-13019 cpd23703 MNXM9934 3',5'-T2AM 3',5'-T2AM C14H14I2NO2 481 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]CCc1ccc(cc1)Oc1cc(I)c(c(c1)I)O JNKNXEJLUBMMOQ-UHFFFAOYSA-O InChI=1S/C14H13I2NO2/c15-12-7-11(8-13(16)14(12)18)19-10-3-1-9(2-4-10)5-6-17/h1-4,7-8,18H,5-6,17H2/p+1 CPD-13020 cpd23704 MNXM8091 3,3',5-triiodothyronamine 3,3',5-triiodothyronamine C14H13I3NO2 607 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]CCc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O KIXGKGGCXPSNDX-UHFFFAOYSA-O InChI=1S/C14H12I3NO2/c15-10-7-9(1-2-13(10)19)20-14-11(16)5-8(3-4-18)6-12(14)17/h1-2,5-7,19H,3-4,18H2/p+1 CPD-13021 cpd23705 MNXM8089 3,3',5'-triiodothyronamine 3,3',5'-triiodothyronamine C14H13I3NO2 607 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]CCc1ccc(c(c1)I)Oc1cc(I)c(c(c1)I)O UUAAZUKOEVNCRA-UHFFFAOYSA-O InChI=1S/C14H12I3NO2/c15-10-5-8(3-4-18)1-2-13(10)20-9-6-11(16)14(19)12(17)7-9/h1-2,5-7,19H,3-4,18H2/p+1 CPD-13022 cpd23706 MNXM9943 3,3',5,5'-tetraiodothyronamine 3,3',5,5'-tetraiodothyronamine C14H12I4NO2 733 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]CCc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O NMRKJTPVKAFIII-UHFFFAOYSA-O InChI=1S/C14H11I4NO2/c15-9-5-8(6-10(16)13(9)20)21-14-11(17)3-7(1-2-19)4-12(14)18/h3-6,20H,1-2,19H2/p+1 CPD-13023 cpd23707 MNXM80917 ribose 1,3-cyclic phosphate ribose 1,3-cyclic phosphate C5H8O7P 212 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH]2[C@@H]([C@@H]1OP(=O)(O2)[O-])O ONTWKCPWRKFYOT-SOOFDHNKSA-M InChI=1S/C5H9O7P/c6-1-2-4-3(7)5(10-2)12-13(8,9)11-4/h2-7H,1H2,(H,8,9)/p-1/t2-,3-,4-,5?/m1/s1 CPD-13024 cpd23708 MNXM18285 guanosine 2'-monophosphate guanosine 2'-monophosphate C10H12N5O8P 363 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)([O-])[O-])n1cnc2c1nc(N)[nH]c2=O WTIFIAZWCCBCGE-UUOKFMHZSA-L 74604;74948 InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(23-24(19,20)21)5(17)3(1-16)22-9/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/p-2/t3-,5-,6-,9-/m1/s1 CPD-13025 cpd23709 MNXM7951 (Z)-3-indoleacetaldoxime (Z)-3-indoleacetaldoxime C10H10N2O 174 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O/N=C\Cc1c[nH]c2c1cccc2 ZLIGRGHTISHYNH-SDQBBNPISA-N 48577 InChI=1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2/b12-6- CPD-13028 cpd23710 MNXM531633 MAD MAD C20H22MoN10O14P2S2 852 ModelSEED -2 1 0 null 0 10000000 10000000 null null null Nc1nc2N[CH]3O[CH](COP(=O)(OP(=O)(OC[C@H]4O[C@H]([C@@H]([C@@H]4O)O)n4cnc5c4ncnc5N)[O-])[O-])C4=C([CH]3Nc2c(=O)[nH]1)S[Mo](=O)(=O)S4 InChI=1S/C20H26N10O12P2S2.Mo.O2/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15;;;/h3-7,10-11,18-19,26,31-32,45-46H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H4,22,27,28,29,33);;;/q;+2;;/t5-,6?,7?,10-,11-,18?,19-;;;/m1.../s1 cpd23711 MNXM8830 L-xylo-3-hexulose L-xylo-3-hexulose C6H12O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H](C(=O)[C@@H]([C@H](CO)O)O)O DWJZKGYQNOQQEZ-VPENINKCSA-N 134214 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4+,5+/m0/s1 CPD-13036 cpd23712 MNXM9527 1,2-dibutyrin 1,2-dibutyrin C11H20O5 232 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCC(=O)OC[C@@H](OC(=O)CCC)CO AWHAUPZHZYUHOM-UHFFFAOYSA-N 76537 InChI=1S/C11H20O5/c1-3-5-10(13)15-8-9(7-12)16-11(14)6-4-2/h9,12H,3-8H2,1-2H3 CPD-13040 cpd23713 MNXM12042 L-2,4-diketo-3-deoxyrhamnonate L-2,4-diketo-3-deoxyrhamnonate C6H7O5 160 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C[C@@H](C(=O)CC(=O)C(=O)[O-])O CQZFXXYDOLONCO-VKHMYHEASA-M 131847;132125 InChI=1S/C6H8O5/c1-3(7)4(8)2-5(9)6(10)11/h3,7H,2H2,1H3,(H,10,11)/p-1/t3-/m0/s1 C20781 CPD-13044 cpd23714 MNXM19476 multiflorenol multiflorenol C30H50O 426 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C ZDFUASMRJUVZJP-GIIHIBIBSA-N InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22-,23+,24-,27+,28+,29+,30-/m0/s1 CPD-13049 cpd23715 MNXM723529 7-deazaadenosine-7-carboxamide 7-deazaadenosine-7-carboxamide C12H15N5O5 309 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2N)C(=O)N OBZJZDHRXBKKTJ-JTFADIMSSA-O InChI=1S/C12H15N5O5/c13-9-6-4(10(14)21)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)22-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,21)(H2,13,15,16)/p+1/t5-,7-,8-,12-/m1/s1 cpd23716 MNXM681027 Q (nucleoside) Q (nucleoside) C17H24N5O7 409 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1nc(N)[nH]c2=O)C[NH2+][C@H]1C=C[C@@H]([C@@H]1O)O QQXQGKSPIMGUIZ-AEZJAUAXSA-P HMDB59662 InChI=1S/C17H23N5O7/c18-17-20-14-10(15(28)21-17)6(3-19-7-1-2-8(24)11(7)25)4-22(14)16-13(27)12(26)9(5-23)29-16/h1-2,4,7-9,11-13,16,19,23-27H,3,5H2,(H3,18,20,21,28)/p+2/t7-,8-,9+,11+,12+,13+,16+/m0/s1 cpd23717 MNXM88260 7-deazaadenosine 7-deazaadenosine C11H15N4O4 266 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc2c1nc[nH+]c2N HDZZVAMISRMYHH-KCGFPETGSA-O 48267;45836 InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/p+1/t6-,7-,8-,11-/m1/s1 CPD-13054 cpd23718 MNXM45156 cadeguomycin cadeguomycin C12H13N4O7 326 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1nc(N)[nH]c2=O)C(=O)[O-] LVTNUSALLLYISD-KQYNXXCUSA-M InChI=1S/C12H14N4O7/c13-12-14-8-5(9(20)15-12)3(11(21)22)1-16(8)10-7(19)6(18)4(2-17)23-10/h1,4,6-7,10,17-19H,2H2,(H,21,22)(H3,13,14,15,20)/p-1/t4-,6-,7-,10-/m1/s1 CPD-13055 cpd23719 MNXM13049 ahygroscopin-B ahygroscopin-B C12H13N5O4 291 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2N)C#N XOKJUSAYZUAMGJ-WOUKDFQISA-N 134606 InChI=1S/C12H13N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1 CPD-13056 cpd23720 MNXM42521 archaeosine archaeosine C12H17N6O5 324 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1nc(N)[nH]c2=O)C(=[NH2+])N PEMQXWCOMFJRLS-RPKMEZRRSA-O 73271 InChI=1S/C12H16N6O5/c13-8(14)3-1-18(9-5(3)10(22)17-12(15)16-9)11-7(21)6(20)4(2-19)23-11/h1,4,6-7,11,19-21H,2H2,(H3,13,14)(H3,15,16,17,22)/p+1/t4-,6-,7-,11-/m1/s1 CPD-13057 cpd23721 MNXM12069 L-threo-tetruronate L-threo-tetruronate C4H5O5 134 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C[C@@H]([C@H](C(=O)[O-])O)O JYPFTOPPKDHQEW-STHAYSLISA-M InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h1-3,6-7H,(H,8,9)/p-1/t2-,3+/m0/s1 CPD-13061 cpd23722 MNXM587375 N-acetyl-beta-D-galactosaminyl-(1-3)-beta-D-galactosyl-(1-4)-beta-D-glucosyl-(1&harr,1)-ceramide N-acetyl-beta-D-galactosaminyl-(1-3)-beta-D-galactosyl-(1-4)-beta-D-glucosyl-(1&harr,1)-ceramide null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O cpd23723 MNXM491864 beta-D-galactosyl-(1,4)-N-acetyl-D-galactosaminyl-(1-3)-beta-D-galactosyl-1,4-D-glucosyl-(1&harr,1)-ceramide beta-D-galactosyl-(1,4)-N-acetyl-D-galactosaminyl-(1-3)-beta-D-galactosyl-1,4-D-glucosyl-(1&harr,1)-ceramide null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O cpd23724 MNXM2877 (+)-2-epi-prezizaene (+)-2-epi-prezizaene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@@H]1CC[C@H]2[C@@]31CC[C@@H](C3)C(=C)C2(C)C RFSYBMDOYOBTCL-OPQSFPLASA-N 62762 InChI=1S/C15H24/c1-10-5-6-13-14(3,4)11(2)12-7-8-15(10,13)9-12/h10,12-13H,2,5-9H2,1,3-4H3/t10-,12-,13-,15+/m1/s1 CPD-13069 cpd23725 MNXM491939 beta-D-glucopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl beta-D-glucopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl C33H54NO7 575 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([CH]4C[C@H]4[CH]3[C@H](C)[C@]3(O4)CC[C@H](C[NH2+]3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O XMLLJGHZPHTUKK-UVVSMUMHSA-O InChI=1S/C33H53NO7/c1-17-7-12-33(34-15-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(38)28(37)27(36)25(16-35)40-30/h5,17-18,20-30,34-38H,6-16H2,1-4H3/p+1/t17-,18+,20+,21?,22?,23?,24?,25-,26?,27-,28+,29-,30-,31+,32+,33?/m1/s1 cpd23726 MNXM484454 3-O-beta-D-brassicasterol-glucoside 3-O-beta-D-brassicasterol-glucoside C34H56O6 560 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O ILUZPRRJJSFYEH-PZJNUCETSA-N InChI=1S/C34H56O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h7-9,19-21,23-32,35-38H,10-18H2,1-6H3/b8-7+/t20-,21+,23-,24?,25?,26?,27?,28+,29+,30-,31+,32+,33-,34+/m0/s1 cpd23727 MNXM114446 3,5-didehydroshikimate 3,5-didehydroshikimate C7H5O5 170 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C1CC(=O)C(=O)C(=O)C1 MTNXHXKXYFWIRI-ZCFIWIBFSA-M InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,6,10H,2H2,(H,11,12)/p-1/t6-/m1/s1 CPD-13085 cpd23728 MNXM13982 12,13,17-trihydroxyoctadeca-9-enoate 12,13,17-trihydroxyoctadeca-9-enoate C18H33O5 330 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C[CH](CCC[CH]([CH](C/C=C\CCCCCCCC(=O)[O-])O)O)O IYIVYYHFHGVWRB-VURMDHGXSA-M InChI=1S/C18H34O5/c1-15(19)11-10-13-17(21)16(20)12-8-6-4-2-3-5-7-9-14-18(22)23/h6,8,15-17,19-21H,2-5,7,9-14H2,1H3,(H,22,23)/p-1/b8-6- CPD-13087 cpd23729 MNXM10465 9,10-epoxyoctadeca-12,15-dienoate 9,10-epoxyoctadeca-12,15-dienoate C18H29O3 294 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C[CH]1O[CH]1CCCCCCCC(=O)[O-] JTEGNNHWOIJBJZ-ZJSQCTGTSA-M HMDB10220 88441 InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h3-4,7,10,16-17H,2,5-6,8-9,11-15H2,1H3,(H,19,20)/p-1/b4-3-,10-7- CPD-13089 cpd23730 MNXM9679 12,13-epoxyoctadeca-9,15-dienoate 12,13-epoxyoctadeca-9,15-dienoate C18H29O3 294 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC/C=C\C[CH]1O[CH]1C/C=C\CCCCCCCC(=O)[O-] BKKGUKSHPCTUGE-OOHFSOINSA-M HMDB10200 88462 InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,16-17H,2,4-7,9,12-15H2,1H3,(H,19,20)/p-1/b10-3-,11-8- CPD-13090 cpd23731 MNXM9702 15,16-epoxyoctadeca-9,12-dienoate 15,16-epoxyoctadeca-9,12-dienoate C18H29O3 294 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC[CH]1O[CH]1C/C=C\C/C=C\CCCCCCCC(=O)[O-] HKSDVVJONLXYKL-OHPMOLHNSA-M HMDB10206 88460 InChI=1S/C18H30O3/c1-2-16-17(21-16)14-12-10-8-6-4-3-5-7-9-11-13-15-18(19)20/h4,6,10,12,16-17H,2-3,5,7-9,11,13-15H2,1H3,(H,19,20)/p-1/b6-4-,12-10- CPD-13091 cpd23732 MNXM13983 12,13-dihydroxyoctadeca-9,15-dienoate 12,13-dihydroxyoctadeca-9,15-dienoate C18H31O4 312 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC/C=C\C[CH]([CH](C/C=C\CCCCCCCC(=O)[O-])O)O RGRKFKRAFZJQMS-OOHFSOINSA-M HMDB10201 88461 InChI=1S/C18H32O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h3,8,10-11,16-17,19-20H,2,4-7,9,12-15H2,1H3,(H,21,22)/p-1/b10-3-,11-8- CPD-13092 cpd23733 MNXM14009 15,16-dihydroxyoctadeca-9,12-dienoate 15,16-dihydroxyoctadeca-9,12-dienoate C18H31O4 312 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC[CH]([CH](C/C=C\C/C=C\CCCCCCCC(=O)[O-])O)O LKLLJYJTYPVCID-OHPMOLHNSA-M HMDB10208 88465 InChI=1S/C18H32O4/c1-2-16(19)17(20)14-12-10-8-6-4-3-5-7-9-11-13-15-18(21)22/h4,6,10,12,16-17,19-20H,2-3,5,7-9,11,13-15H2,1H3,(H,21,22)/p-1/b6-4-,12-10- CPD-13093 cpd23734 MNXM15097 9,10-dihydroxyoctadeca-12,15-dienoate 9,10-dihydroxyoctadeca-12,15-dienoate C18H31O4 312 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C[CH]([CH](CCCCCCCC(=O)[O-])O)O QRHSEDZBZMZPOA-ZJSQCTGTSA-M HMDB10221 88440 InChI=1S/C18H32O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h3-4,7,10,16-17,19-20H,2,5-6,8-9,11-15H2,1H3,(H,21,22)/p-1/b4-3-,10-7- CPD-13094 cpd23735 MNXM10342 5-phospho-alpha-D-ribose-1-preQ0 5-phospho-alpha-D-ribose-1-preQ0 C12H12N5O8P 387 ModelSEED -2 1 0 null 0 10000000 10000000 null null null N#Cc1cn(c2c1c(=O)[nH]c(n2)N)[C@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-] AHGYTEXIRSSWAX-FCKMSMMTSA-L InChI=1S/C12H14N5O8P/c13-1-4-2-17(9-6(4)10(20)16-12(14)15-9)11-8(19)7(18)5(25-11)3-24-26(21,22)23/h2,5,7-8,11,18-19H,3H2,(H2,21,22,23)(H3,14,15,16,20)/p-2/t5-,7-,8-,11+/m1/s1 CPD-13095 cpd23736 MNXM10482 [(1R,2R,3S,4S)-4-{5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl}-2,3-dihydroxycyclopentyl]methyl phosphate [(1R,2R,3S,4S)-4-{5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl}-2,3-dihydroxycyclopentyl]methyl phosphate C12H11N4O8P 372 ModelSEED -2 1 0 null 0 10000000 10000000 null null null N#Cc1cn(c2c1c(=O)[nH]cn2)[C@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-] SLSLAOAWXDQJRN-PPSWKLDYSA-L InChI=1S/C12H13N4O8P/c13-1-5-2-16(10-7(5)11(19)15-4-14-10)12-9(18)8(17)6(24-12)3-23-25(20,21)22/h2,4,6,8-9,12,17-18H,3H2,(H,14,15,19)(H2,20,21,22)/p-2/t6-,8-,9-,12+/m1/s1 CPD-13097 cpd23737 MNXM12966 2-({5-cyano-7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-[(phosphonatooxy)methyl]cyclopentyl]-3H,4H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)butanedioate 2-({5-cyano-7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-[(phosphonatooxy)methyl]cyclopentyl]-3H,4H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)butanedioate C16H14N5O11P 487 ModelSEED -4 1 0 null 0 10000000 10000000 null null null N#Cc1cn(c2c1c(ncn2)N[CH](C(=O)[O-])CC(=O)[O-])[C@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-] MQSLUNXYBIVDLF-NRRWQYMBSA-J InChI=1S/C16H18N5O11P/c17-2-6-3-21(15-12(25)11(24)8(32-15)4-31-33(28,29)30)14-10(6)13(18-5-19-14)20-7(16(26)27)1-9(22)23/h3,5,7-8,11-12,15,24-25H,1,4H2,(H,22,23)(H,26,27)(H,18,19,20)(H2,28,29,30)/p-4/t7?,8-,11-,12-,15+/m1/s1 CPD-13099 cpd23738 MNXM13050 toyocamycin phosphate toyocamycin phosphate C12H12N5O7P 371 ModelSEED -2 1 0 null 0 10000000 10000000 null null null N#Cc1cn(c2c1c(N)ncn2)[C@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-] GLYAMNXJUPATCT-PPSWKLDYSA-L InChI=1S/C12H14N5O7P/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(19)8(18)6(24-12)3-23-25(20,21)22/h2,4,6,8-9,12,18-19H,3H2,(H2,14,15,16)(H2,20,21,22)/p-2/t6-,8-,9-,12+/m1/s1 CPD-13100 cpd23739 MNXM5016 5-hydroxy-pseudobaptigenin 5-hydroxy-pseudobaptigenin C16H9O6 298 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O+]=c1cc([O-])c2c(c1)occ(c2[O-])c1ccc2c(c1)OCO2 BNFXYMBRFDJYCH-UHFFFAOYSA-M 61312;61339 InChI=1S/C16H10O6/c17-9-4-11(18)15-14(5-9)20-6-10(16(15)19)8-1-2-12-13(3-8)22-7-21-12/h1-6,17-18H,7H2/p-1 C19727 CPD-13105 cpd23740 MNXM2031 (-)-premnaspirodiene (-)-premnaspirodiene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=C)[C@@H]1CC[C@]2(C1)[C@H](C)CCC=C2C WEZDOYDDKIHCLM-RBSFLKMASA-N 46971;27285;32294 InChI=1S/C15H24/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15-/m1/s1 C12142 cpd23741 MNXM12579 PABA -CoA PABA -CoA C28H37N8O17P3S 886 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)c1ccc(cc1)N)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O ZWYJAROHSULCCL-TYHXJLICSA-J InChI=1S/C28H41N8O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12,29H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1 CPD-13109 cpd23742 MNXM47014 (-)-cis-permethrin (-)-cis-permethrin C21H20Cl2O3 390 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC(=C[C@@H]1[C@@H](C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl RLLPVAHGXHCWKJ-IEBWSBKVSA-N InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19-/m1/s1 CPD-13115 cpd23743 MNXM66233 p-nitrophenyl caproate p-nitrophenyl caproate C12H15NO4 237 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCC(=O)Oc1ccc(cc1)N(=O)=O InChI=1S/C12H15NO4/c1-2-3-4-5-12(14)17-11-8-6-10(7-9-11)13(15)16/h6-9H,2-5H2,1H3/CRV:13.5 CPD-13117 cpd23744 MNXM193 GDP-beta-L-fucose GDP-beta-L-fucose C16H23N5O15P2 589 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O LQEBEXMHBLQMDB-JGQUBWHWSA-L HMDB01095 205683;742368 13332;17009;13335;21162;5221;57273;57984 InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1 C00325 gdpfuc CPD-13118;GUANOSINE_DIPHOSPHATE_FUCOSE cpd23745 MNXM3469 2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose 2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose C12H17O10 322 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@H]1C=C(O[C@@H]([C@@H]1O)O[C@H]1[C@H](O)O[C@H]([C@@H]([C@H]1O)O)C)C(=O)[O-] PBUKNNGDHZLXKG-UYKOWFBBSA-M 62476;62478 InChI=1S/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)/p-1/t3-,4-,6-,7+,8+,9+,11+,12+/m0/s1 CPD-13121 cpd23746 MNXM6330 methyl thiocyanate methyl thiocyanate C2H3NS 73 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSC#N VYHVQEYOFIYNJP-UHFFFAOYSA-N 61112 InChI=1S/C2H3NS/c1-4-2-3/h1H3 CPD-13128 cpd23747 MNXM7244 D-glucosone D-glucosone C6H10O6 178 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H](C(=O)C=O)O)O)O DCNMIDLYWOTSGK-HSUXUTPPSA-N HMDB29932 52417 InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2/t4-,5-,6-/m1/s1 CPD-13129 cpd23748 MNXM38661 6-deoxy-D-glucosone 6-deoxy-D-glucosone C6H10O5 162 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H]([C@H]([C@@H](C(=O)C=O)O)O)O JMKYUOVNRCMPDL-UYFOZJQFSA-N InChI=1S/C6H10O5/c1-3(8)5(10)6(11)4(9)2-7/h2-3,5-6,8,10-11H,1H3/t3-,5-,6-/m1/s1 CPD-13130 cpd23749 MNXM36574 3-keto-1,5-anhydro-D-fructose 3-keto-1,5-anhydro-D-fructose C6H8O5 160 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](CO)OCC(=O)C1=O TWCWUQMIUSOTJY-INEUFUBQSA-N InChI=1S/C6H8O5/c7-1-4-6(10)5(9)3(8)2-11-4/h4,6-7,10H,1-2H2/t4-,6-/m1/s1 CPD-13131 cpd23750 MNXM511452 diiron diiron null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd23751 MNXM37675 4-nitrosobenzoate 4-nitrosobenzoate C7H4NO3 151 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=Nc1ccc(cc1)C(=O)[O-] CYTWMXYLKADNKE-UHFFFAOYSA-M InChI=1S/C7H5NO3/c9-7(10)5-1-3-6(8-11)4-2-5/h1-4H,(H,9,10)/p-1 CPD-13143 cpd23752 MNXM10140 4,4'-diapolycopen-4,4'-dioic acid 4,4'-diapolycopen-4,4'-dioic acid C30H34O4 460 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C(=O)[O-])/C)/C)/C)/C=C/C=C(/C=C/C=C(/C(=O)[O-])\C)\C YMOJEHLMENKTSQ-GVCQAPIFSA-L 79063;83043 InChI=1S/C30H36O4/c1-23(15-9-17-25(3)19-11-21-27(5)29(31)32)13-7-8-14-24(2)16-10-18-26(4)20-12-22-28(6)30(33)34/h7-22H,1-6H3,(H,31,32)(H,33,34)/p-2/b8-7+,15-9+,16-10+,19-11+,20-12+,23-13+,24-14+,25-17+,26-18+,27-21+,28-22+ CPD-13151 cpd23753 MNXM14674 4,4'-diapolycopen-4,4'-dioic acid glycosyl diester 4,4'-diapolycopen-4,4'-dioic acid glycosyl diester null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC(=O)/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C(=O)O*)\C)\C)\C)/C)/C)/C CPD-13152 cpd23754 MNXM32192 1,2-epoxy phytoene 1,2-epoxy phytoene C40H64O 560 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\CC/C=C(/CC/C=C(/CC[CH]1OC1(C)C)\C)\C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C BCPVRLMAESAYCE-PTJVDYMASA-N InChI=1S/C40H64O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,18-20,24-26,29,39H,13-17,21-23,27-28,30-31H2,1-10H3/b12-11+,33-19+,34-20+,35-24+,36-25+,37-26+,38-29+ CPD-13153 cpd23755 MNXM43068 avilamycin A avilamycin A C61H87Cl2O32 1402 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COC[C@H]1O[C@@H](O[C@@H]2OC[C@H]3[C@H]([C@H]2OC(=O)C(C)C)O[C@@]2(O3)O[C@H](C)[C@@]([CH]3[CH]2OCO3)(O)C(=O)C)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](C)[C@@H]2[C@](C1)(C)OC1(O2)C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)OC(=O)c1c(C)c(Cl)c(c(c1OC)Cl)[O-])OC)O)OC XIRGHRXBGGPPKY-FCNCREMHSA-M 85646 InChI=1S/C61H88Cl2O32/c1-21(2)53(70)87-49-45-32(92-61(93-45)52-51(78-20-79-52)60(72,27(8)64)28(9)91-61)19-77-56(49)89-57-48(76-14)39(68)44(31(83-57)18-73-11)88-55-40(69)47(43(74-12)24(5)82-55)85-34-17-58(10)50(26(7)81-34)94-59(95-58)16-30(66)42(25(6)90-59)84-33-15-29(65)41(23(4)80-33)86-54(71)35-22(3)36(62)38(67)37(63)46(35)75-13/h21,23-26,28-34,39-45,47-52,55-57,65-69,72H,15-20H2,1-14H3/p-1/t23-,24-,25-,26-,28-,29-,30-,31-,32+,33+,34+,39+,40-,41-,42-,43+,44-,45-,47-,48+,49-,50-,51-,52-,55+,56+,57+,58-,59?,60+,61-/m1/s1 CPD-13154 cpd23756 MNXM160384 colistin B colistin B C52H103N16O13 1154 ModelSEED 5 1 0 null 0 10000000 10000000 null null null [NH3+]CC[C@@H](C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC[NH3+])CC(C)C)CC(C)C)CC[NH3+])[C@H](O)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)CCCCC(C)C)CC[NH3+] KNIWPHSUTGNZST-SSWRVQTPSA-S 59673 InChI=1S/C52H98N16O13/c1-27(2)11-9-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-28(3)4)66-50(79)39(26-29(5)6)65-45(74)34(15-21-55)60-46(37)75/h27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76)/p+5/t30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+/m1/s1 CPD-13158 cpd23757 MNXM11652 GDP-D-glucosamine GDP-D-glucosamine C16H25N6O15P2 604 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2nc(N)[nH]c3=O)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O)[NH3+] CZHRVVGEBCIWJP-MZLYXUEVSA-M InChI=1S/C16H26N6O15P2/c17-6-10(26)8(24)4(1-23)35-15(6)36-39(31,32)37-38(29,30)33-2-5-9(25)11(27)14(34-5)22-3-19-7-12(22)20-16(18)21-13(7)28/h3-6,8-11,14-15,23-27H,1-2,17H2,(H,29,30)(H,31,32)(H3,18,20,21,28)/p-1/t4-,5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 CPD-13160 cpd23758 MNXM11656 GDP-N-acetyl-D-glucosamine GDP-N-acetyl-D-glucosamine C18H26N6O16P2 646 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2nc(N)[nH]c3=O)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O)NC(=O)C YSGZPIQQWTZUCT-APAGVSPHSA-L InChI=1S/C18H28N6O16P2/c1-5(26)21-8-12(29)10(27)6(2-25)38-17(8)39-42(34,35)40-41(32,33)36-3-7-11(28)13(30)16(37-7)24-4-20-9-14(24)22-18(19)23-15(9)31/h4,6-8,10-13,16-17,25,27-30H,2-3H2,1H3,(H,21,26)(H,32,33)(H,34,35)(H3,19,22,23,31)/p-2/t6-,7-,8-,10-,11-,12-,13-,16-,17-/m1/s1 CPD-13161 cpd23759 MNXM11648 GDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hexos-4-ulose GDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hexos-4-ulose C18H24N6O15P2 628 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@H]1[C@H](O[C@@H](C(=O)[C@@H]1O)C)OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)[nH]c2=O)[O-])[O-] VJXVUJXWMWEUGQ-GFHMCZKSSA-L InChI=1S/C18H26N6O15P2/c1-5-10(26)12(28)8(21-6(2)25)17(36-5)38-41(33,34)39-40(31,32)35-3-7-11(27)13(29)16(37-7)24-4-20-9-14(24)22-18(19)23-15(9)30/h4-5,7-8,11-13,16-17,27-29H,3H2,1-2H3,(H,21,25)(H,31,32)(H,33,34)(H3,19,22,23,30)/p-2/t5-,7-,8-,11-,12-,13-,16-,17-/m1/s1 CPD-13162 cpd23760 MNXM11649 GDP-4-amino-4,6-dideoxy-alpha-D-N-acetylglucosamine GDP-4-amino-4,6-dideoxy-alpha-D-N-acetylglucosamine C18H28N7O14P2 629 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)[NH3+])C)OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)[nH]c2=O)[O-])[O-] RHKVSPQOUBHLQS-BJXVPYKKSA-M InChI=1S/C18H29N7O14P2/c1-5-8(19)12(28)9(22-6(2)26)17(36-5)38-41(33,34)39-40(31,32)35-3-7-11(27)13(29)16(37-7)25-4-21-10-14(25)23-18(20)24-15(10)30/h4-5,7-9,11-13,16-17,27-29H,3,19H2,1-2H3,(H,22,26)(H,31,32)(H,33,34)(H3,20,23,24,30)/p-1/t5-,7-,8-,9-,11-,12+,13-,16-,17-/m1/s1 CPD-13163 cpd23761 MNXM11647 GDP-2,4-diacetamido-2,4,6-trideoxy-alpha-D-glucopyranose GDP-2,4-diacetamido-2,4,6-trideoxy-alpha-D-glucopyranose C20H29N7O15P2 671 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)NC(=O)C)C)OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)[nH]c2=O)[O-])[O-] UFDVBOLRIAJRHF-ZSSIDFSASA-L 86016;86287 InChI=1S/C20H31N7O15P2/c1-6-10(23-7(2)28)14(31)11(24-8(3)29)19(39-6)41-44(36,37)42-43(34,35)38-4-9-13(30)15(32)18(40-9)27-5-22-12-16(27)25-20(21)26-17(12)33/h5-6,9-11,13-15,18-19,30-32H,4H2,1-3H3,(H,23,28)(H,24,29)(H,34,35)(H,36,37)(H3,21,25,26,33)/p-2/t6-,9-,10-,11-,13-,14+,15-,18-,19-/m1/s1 CPD-13164 cpd23762 MNXM9761 2,4-diacetamido-2,4,6-trideoxy-D-mannopyranose 2,4-diacetamido-2,4,6-trideoxy-D-mannopyranose C10H18N2O5 246 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@@H]1[C@@H](C)O[C@@H]([C@H]([C@H]1O)NC(=O)C)O NRXWTRNYICXMBF-UBUKNDCTSA-N 68645 InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/t4-,7-,8+,9+,10+/m1/s1 C20424 CPD-13165 cpd23763 MNXM12095 5,7-diacetamido-3,5,7,9-tetradeoxy-D-glycero-D-galacto-nonulopyranosonic acid 5,7-diacetamido-3,5,7,9-tetradeoxy-D-glycero-D-galacto-nonulopyranosonic acid C13H21N2O8 334 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@@H]([C@@H]1O[C@@](O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)[O-])[C@H](O)C ZJOSXOOPEBJBMC-DAJNMGJPSA-M 68669;68682 InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-1/t5-,8+,9-,10-,11+,13+/m1/s1 C20418 CPD-13166 cpd23764 MNXM16758 CMP-legionaminate CMP-legionaminate C22H32N5O15P 639 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@@H]([C@@H]1O[C@](C[C@@H]([C@H]1NC(=O)C)O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)[O-])C(=O)[O-])[C@H](O)C XTZJKGIMUFZFBV-QBAABWDMSA-L 68670;68683 InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/p-2/t8-,11+,12-,14-,15-,16-,17-,18+,19-,22-/m1/s1 C20419 CPD-13167 cpd23765 MNXM6951 6-hydroxy-2-cyclohexen-one-carboxylate 6-hydroxy-2-cyclohexen-one-carboxylate C7H7O4 156 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C1(O)C=CCCC1=O WEZWWZKUBQCMBL-UHFFFAOYSA-M InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h2,4,11H,1,3H2,(H,9,10)/p-1 CPD-13172 cpd23766 MNXM21682 beta-D-glucopyranoside, 2-[[[(1-hydroxy-6-oxo-2-cyclohexen-1-yl)carbonyl]oxy]methyl]phenyl beta-D-glucopyranoside, 2-[[[(1-hydroxy-6-oxo-2-cyclohexen-1-yl)carbonyl]oxy]methyl]phenyl C20H24O10 424 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](Oc2ccccc2COC(=O)C2(O)C=CCCC2=O)[C@@H]([C@H]([C@@H]1O)O)O CZDNLUMNELLDDD-UMMHHTIASA-N InChI=1S/C20H24O10/c21-9-13-15(23)16(24)17(25)18(30-13)29-12-6-2-1-5-11(12)10-28-19(26)20(27)8-4-3-7-14(20)22/h1-2,4-6,8,13,15-18,21,23-25,27H,3,7,9-10H2/t13-,15-,16+,17-,18?,20?/m1/s1 CPD-13173 cpd23767 MNXM9101 2-cyclohexene-1-carboxylic acid, 1-hydroxy-6-oxo-, (2-hydroxyphenyl)methyl ester 2-cyclohexene-1-carboxylic acid, 1-hydroxy-6-oxo-, (2-hydroxyphenyl)methyl ester C14H14O5 262 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CCC=CC1(O)C(=O)OCc1ccccc1O WYYMYYOXCOEMCU-UHFFFAOYSA-N InChI=1S/C14H14O5/c15-11-6-2-1-5-10(11)9-19-13(17)14(18)8-4-3-7-12(14)16/h1-2,4-6,8,15,18H,3,7,9H2 CPD-13174 cpd23768 MNXM8328 benzyl-6-hydroxy-2-cyclohexene-on-oyl benzyl-6-hydroxy-2-cyclohexene-on-oyl C14H14O4 246 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(C1(O)C=CCCC1=O)OCc1ccccc1 ILTCAPLRBIEGDX-UHFFFAOYSA-N InChI=1S/C14H14O4/c15-12-8-4-5-9-14(12,17)13(16)18-10-11-6-2-1-3-7-11/h1-3,5-7,9,17H,4,8,10H2 CPD-13175 cpd23769 MNXM722768 3alpha-androstanediol 3alpha-androstanediol C19H32O2 292 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C CBMYJHIOYJEBSB-JBDJBKRMSA-N HMDB00554;HMDB60437 18011;13831;2711;36713 InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12?,13-,14+,15+,16+,17+,18+,19+/m1/s1 C03852 CE2209 ANDROSTAN-3-ALPHA17-BETA-DIOL;CPD-13179 cpd23770 MNXM7926 (3S,5R,10S,12R,14R,15S,16S)-3,5,10,14,15-pentahydroxy-12,16-dimethylicosan-2-one (3S,5R,10S,12R,14R,15S,16S)-3,5,10,14,15-pentahydroxy-12,16-dimethylicosan-2-one C22H44O6 404 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCC[C@H]([C@H]([C@H](C[C@H](C[C@@H](CCCC[C@H](C[C@@H](C(=O)C)O)O)O)C)O)O)C NYWGYGGFNSPMLY-RJPOYDEMSA-N InChI=1S/C22H44O6/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-16,18-22,24-28H,5-14H2,1-4H3/t15-,16+,18+,19-,20+,21-,22+/m1/s1 CPD-13184 cpd23771 MNXM7205 CPD-13198 CPD-13198 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-13198 cpd23772 MNXM487323 4-nitrophenyl-beta-D-cellobioside 4-nitrophenyl-beta-D-cellobioside C18H25NO13 463 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2ccc(cc2)N(=O)=O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C18H25NO13/c20-5-9-11(22)12(23)14(25)18(30-9)32-16-10(6-21)31-17(15(26)13(16)24)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10-,11-,12+,13-,14-,15-,16-,17-,18+/m1/s1/CRV:19.5 cpd23773 MNXM43063 Avicel Avicel null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-13204;CPD-13208 cpd23774 MNXM43332 barley beta-glucan barley beta-glucan null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-13207 cpd23775 MNXM43063 acid-swollen cellulose acid-swollen cellulose null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-13204;CPD-13208 cpd23776 MNXM487328 4-nitrophenyl-beta-D-xylopyranoside 4-nitrophenyl-beta-D-xylopyranoside C11H13NO7 271 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1[C@@H](OC[C@H]([C@@H]1O)O)Oc1ccc(cc1)N(=O)=O InChI=1S/C11H13NO7/c13-8-5-18-11(10(15)9(8)14)19-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9+,10-,11+/m1/s1/CRV:12.5 cpd23777 MNXM487327 4-nitrophenyl-beta-D-glucopyranoside 4-nitrophenyl-beta-D-glucopyranoside C12H15NO8 301 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2ccc(cc2)N(=O)=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12-/m1/s1/CRV:13.5 cpd23778 MNXM37646 4-methylumbeiliferyl-beta-D-cellobioside 4-methylumbeiliferyl-beta-D-cellobioside C22H28O13 500 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O PRTGXBPFDYMIJH-MKQZUAMYSA-N InChI=1S/C22H28O13/c1-8-4-14(25)32-11-5-9(2-3-10(8)11)31-21-19(30)17(28)20(13(7-24)34-21)35-22-18(29)16(27)15(26)12(6-23)33-22/h2-5,12-13,15-24,26-30H,6-7H2,1H3/t12-,13-,15-,16+,17-,18-,19-,20-,21-,22+/m1/s1 CPD-13212 cpd23779 MNXM66247 4-nitrophenyl-beta-D-xylobioside 4-nitrophenyl-beta-D-xylobioside C16H21NO11 403 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1[C@@H](OC[C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)Oc1ccc(cc1)N(=O)=O InChI=1S/C16H21NO11/c18-9-5-25-16(13(21)11(9)19)28-10-6-26-15(14(22)12(10)20)27-8-3-1-7(2-4-8)17(23)24/h1-4,9-16,18-22H,5-6H2/t9-,10-,11+,12+,13-,14-,15+,16+/m1/s1/CRV:17.5 CPD-13214 cpd23780 MNXM147052 xylotriose xylotriose C15H26O13 414 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1[C@@H](OC[C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O JCSJTDYCNQHPRJ-MMDFAQQLSA-N 62797 InChI=1S/C15H26O13/c16-4-1-25-14(11(21)7(4)17)28-6-3-26-15(12(22)9(6)19)27-5-2-24-13(23)10(20)8(5)18/h4-23H,1-3H2/t4-,5-,6-,7+,8+,9+,10-,11-,12-,13-,14+,15+/m1/s1 xyl3 CPD-13215 cpd23781 MNXM89232 xylotetraose xylotetraose C20H34O17 546 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1[C@@H](OC[C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O KPTPSLHFVHXOBZ-BIKCPUHGSA-N 62972 InChI=1S/C20H34O17/c21-5-1-32-18(14(27)9(5)22)36-7-3-34-20(16(29)11(7)24)37-8-4-33-19(15(28)12(8)25)35-6-2-31-17(30)13(26)10(6)23/h5-30H,1-4H2/t5-,6-,7-,8-,9+,10+,11+,12+,13-,14-,15-,16-,17?,18+,19+,20+/m1/s1 xyl4 CPD-13216 cpd23782 MNXM13937 1-penten-3-one 1-penten-3-one C5H8O 84 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC(=O)C=C JLIDVCMBCGBIEY-UHFFFAOYSA-N HMDB31607 89945 InChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3 CPD-13218 cpd23783 MNXM101881 1-pentan-3-one 1-pentan-3-one C5H10O 86 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC(=O)CC FDPIMTJIUBPUKL-UHFFFAOYSA-N 87755;67886 InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3 CPD-13220 cpd23784 MNXM22122 (E)-2-hexen-4-one (E)-2-hexen-4-one C6H10O 98 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C/C(=O)CC FEWIGMWODIRUJM-HWKANZROSA-N HMDB35239 89801 InChI=1S/C6H10O/c1-3-5-6(7)4-2/h3,5H,4H2,1-2H3/b5-3+ CPD-13222 cpd23785 MNXM18357 3-hexanone 3-hexanone C6H12O 100 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCC(=O)CC PFCHFHIRKBAQGU-UHFFFAOYSA-N HMDB00753 89891 InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3 CPD-13223 cpd23786 MNXM487329 4-nitrophenyl-chitobiose 4-nitrophenyl-chitobiose C22H31N3O13 545 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2ccc(cc2)N(=O)=O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C InChI=1S/C22H31N3O13/c1-9(28)23-15-18(31)17(30)13(7-26)36-22(15)38-20-14(8-27)37-21(16(19(20)32)24-10(2)29)35-12-5-3-11(4-6-12)25(33)34/h3-6,13-22,26-27,30-32H,7-8H2,1-2H3,(H,23,28)(H,24,29)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22+/m1/s1/CRV:25.5 cpd23787 MNXM487330 4-nitrophenyl-chitotriose 4-nitrophenyl-chitotriose C30H44N4O18 748 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2ccc(cc2)N(=O)=O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C InChI=1S/C30H44N4O18/c1-11(38)31-19-23(42)22(41)16(8-35)48-29(19)51-27-18(10-37)50-30(21(25(27)44)33-13(3)40)52-26-17(9-36)49-28(20(24(26)43)32-12(2)39)47-15-6-4-14(5-7-15)34(45)46/h4-7,16-30,35-37,41-44H,8-10H2,1-3H3,(H,31,38)(H,32,39)(H,33,40)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29+,30+/m1/s1/CRV:34.5 cpd23788 MNXM153398 chitotriose chitotriose C24H41N3O16 627 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[CH]([C@@H]([C@H]2O)NC(=O)C)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C RQFQJYYMBWVMQG-NLJWRWSBSA-Q HMDB06578 6786654 84373 InChI=1S/C18H35N3O13/c19-7-12(27)14(5(2-23)30-16(7)29)33-18-9(21)13(28)15(6(3-24)32-18)34-17-8(20)11(26)10(25)4(1-22)31-17/h4-18,22-29H,1-3,19-21H2/p+3/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16?,17+,18+/m1/s1 CPD-13227 cpd23789 MNXM14340 (E)-2-penten-1-al (E)-2-penten-1-al C5H8O 84 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC/C=C/C=O DTCCTIQRPGSLPT-ONEGZZNKSA-N HMDB31601 61722 InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3/b4-3+ CPD-13228 cpd23790 MNXM22117 (E)-2-pentenol (E)-2-pentenol C5H10O 86 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC/C=C/CO BTSIZIIPFNVMHF-ONEGZZNKSA-N InChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3/b4-3+ CPD-13229 cpd23791 MNXM11205 (Z)-2-buten-1-ol (Z)-2-buten-1-ol C4H8O 72 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C\CO WCASXYBKJHWFMY-IHWYPQMZSA-N HMDB33858 InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3/b3-2- CPD-13230 cpd23792 MNXM487326 4-nitrophenyl-beta-D-cellotrioside 4-nitrophenyl-beta-D-cellotrioside C24H35NO18 625 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2ccc(cc2)N(=O)=O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C24H35NO18/c26-5-10-13(29)14(30)17(33)23(39-10)42-21-12(7-28)41-24(19(35)16(21)32)43-20-11(6-27)40-22(18(34)15(20)31)38-9-3-1-8(2-4-9)25(36)37/h1-4,10-24,26-35H,5-7H2/t10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+/m1/s1/CRV:25.5 cpd23793 MNXM487325 4-nitrophenyl-beta-D-cellotetraoside 4-nitrophenyl-beta-D-cellotetraoside C30H45NO23 787 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)Oc2ccc(cc2)N(=O)=O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C30H45NO23/c32-5-11-15(36)16(37)20(41)28(48-11)52-25-13(7-34)50-30(22(43)18(25)39)54-26-14(8-35)51-29(23(44)19(26)40)53-24-12(6-33)49-27(21(42)17(24)38)47-10-3-1-9(2-4-10)31(45)46/h1-4,11-30,32-44H,5-8H2/t11-,12-,13-,14-,15-,16+,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+/m1/s1/CRV:31.5 cpd23794 MNXM487324 4-nitrophenyl-beta-D-cellopentaoside 4-nitrophenyl-beta-D-cellopentaoside C36H55NO28 949 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)Oc2ccc(cc2)N(=O)=O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C36H55NO28/c38-5-12-17(43)18(44)23(49)33(57-12)62-29-14(7-40)59-35(25(51)20(29)46)64-31-16(9-42)61-36(27(53)22(31)48)65-30-15(8-41)60-34(26(52)21(30)47)63-28-13(6-39)58-32(24(50)19(28)45)56-11-3-1-10(2-4-11)37(54)55/h1-4,12-36,38-53H,5-9H2/t12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34+,35+,36+/m1/s1/CRV:37.5 cpd23795 MNXM18044 (E)-geranyl phosphate (E)-geranyl phosphate C10H17O4P 234 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C/C(=C\COP(=O)([O-])[O-])/CCC=C(C)C FFOWJDCTFSWUMJ-JXMROGBWSA-L HMDB62745 88107;90159 InChI=1S/C10H19O4P/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,7H,4,6,8H2,1-3H3,(H2,11,12,13)/p-2/b10-7+ C21203 CPD-13243 cpd23796 MNXM10299 5-chlorohydroxyquinone 5-chlorohydroxyquinone C6H3ClO3 158 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC1=CC(=O)C(=CC1=O)Cl QDGSLISDGXAGPR-UHFFFAOYSA-M InChI=1S/C6H3ClO3/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H/p-1 C21105 CPD-13247 cpd23797 MNXM13415 artemisinate artemisinate C15H21O2 234 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@H]2C(=C)C(=O)[O-] PLQMEXSCSAIXGB-SAXRGWBVSA-M 63749;64782 InChI=1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12-14H,3-7H2,1-2H3,(H,16,17)/p-1/t10-,12+,13+,14+/m1/s1 C20309 CPD-13248 cpd23798 MNXM82516 soyasapogenol-2,3-dihydro-2,5-dihydroxy-6-methyl-4H-pyran-4-one soyasapogenol-2,3-dihydro-2,5-dihydroxy-6-methyl-4H-pyran-4-one C36H56O6 584 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@]1(C)[CH](O)CC[C@]2([CH]1CC[C@@]1([CH]2CC=C2[C@@]1(C)CC[C@@]1([CH]2CC(C[CH]1O[CH]1O[CH](C)C(=O)C(=O)C1)(C)C)C)C)C BYNMWRSQUIGRPW-KVMHCKHDSA-N InChI=1S/C36H56O6/c1-21-30(40)24(38)17-29(41-21)42-28-19-31(2,3)18-23-22-9-10-26-33(5)13-12-27(39)34(6,20-37)25(33)11-14-36(26,8)35(22,7)16-15-32(23,28)4/h9,23,25-29,37,39-40H,10-20H2,1-8H3/t23?,25?,26?,27?,28?,29?,32-,33+,34-,35-,36-/m1/s1 CPD-13250 cpd23799 MNXM89526 beta-homoleucine beta-homoleucine C7H15NO2 145 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(C[CH](CC(=O)[O-])[NH3+])C MLYMSIKVLAPCAK-UHFFFAOYSA-N InChI=1S/C7H15NO2/c1-5(2)3-6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10) CPD-13259 cpd23800 MNXM22512 beta-homovaline-beta-homoalanine-beta-homoleucine beta-homovaline-beta-homoalanine-beta-homoleucine C17H33N3O4 343 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(C[C@@H](CC(=O)[O-])NC(=O)C[C@@H](NC(=O)C[C@H](C(C)C)[NH3+])C)C IUVBKBWWRUPUTB-MELADBBJSA-N InChI=1S/C17H33N3O4/c1-10(2)6-13(8-17(23)24)20-15(21)7-12(5)19-16(22)9-14(18)11(3)4/h10-14H,6-9,18H2,1-5H3,(H,19,22)(H,20,21)(H,23,24)/t12-,13-,14+/m0/s1 CPD-13260 cpd23801 MNXM22511 beta-homoalanine-beta-homoleucine beta-homoalanine-beta-homoleucine C11H22N2O3 230 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(C[C@@H](CC(=O)[O-])NC(=O)C[C@@H]([NH3+])C)C YVNOSMHDDYFOEO-IUCAKERBSA-N InChI=1S/C11H22N2O3/c1-7(2)4-9(6-11(15)16)13-10(14)5-8(3)12/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1 CPD-13261 cpd23802 MNXM14681 4,6-CH3(COO-)C-D-Man-beta-(1->4)-GlcA-beta-(1->2)-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol 4,6-CH3(COO-)C-D-Man-beta-(1->4)-GlcA-beta-(1->2)-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol C88H138O35P2 1820 ModelSEED -4 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H]2COC(O[C@H]2[C@@H]([C@@H]1O)O)(C)C(=O)[O-])O)O)O)O)O UAHPPUFRFPMDJL-UDHJMYSOSA-J InChI=1S/C88H142O35P2/c1-14-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)48-111-124(106,107)123-125(108,109)122-85-73(100)68(95)75(63(47-91)114-85)116-84-74(101)77(66(93)62(46-90)112-84)117-86-79(67(94)65(92)61(45-89)113-86)119-83-72(99)70(97)78(80(120-83)81(102)103)118-82-71(98)69(96)76-64(115-82)49-110-88(13,121-76)87(104)105/h14,26,28,30,32,34,36,38,40,42,44,61-80,82-86,89-101H,15-25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,102,103)(H,104,105)(H,106,107)(H,108,109)/p-4/b50-14-,51-26-,52-28-,53-30-,54-32-,55-34-,56-36-,57-38-,58-40+,59-42+,60-44+/t61-,62-,63-,64-,65-,66-,67+,68-,69-,70-,71+,72-,73-,74-,75-,76-,77+,78+,79+,80+,82+,83-,84+,85-,86-,88?/m1/s1 CPD-13262 cpd23803 MNXM89479 alpha-acoradiene alpha-acoradiene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CC[C@@]2(CC1)[C@H](C)CC[C@H]2C(=C)C DVBSKQAFCDJNSL-QLFBSQMISA-N InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13-14H,1,5-6,8-10H2,2-4H3/t13-,14+,15-/m1/s1 CPD-13268 cpd23804 MNXM37439 4-epi-alpha-acoradiene 4-epi-alpha-acoradiene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CC[C@@]2(CC1)[C@H](C)CC[C@@H]2C(=C)C DVBSKQAFCDJNSL-RBSFLKMASA-N InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13-14H,1,5-6,8-10H2,2-4H3/t13-,14-,15-/m1/s1 CPD-13269 cpd23805 MNXM9248 epi-alpha-bisabolol epi-alpha-bisabolol C15H26O 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC[C@@]([C@@H]1CCC(=CC1)C)(O)C)C RGZSQWQPBWRIAQ-GJZGRUSLSA-N 68658 InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15-/m0/s1 C20479 CPD-13270 cpd23806 MNXM169466 (-)-4-epieremophilene (-)-4-epieremophilene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=C)[C@@H]1CCC2=CCC[C@H]([C@]2(C1)C)C QEBNYNLSCGVZOH-UMVBOHGHSA-N InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15-/m1/s1 CPD-13271 cpd23807 MNXM44863 D:C-friedoolean-8-en-3beta-ol-29-oic acid D:C-friedoolean-8-en-3beta-ol-29-oic acid C30H47O3 456 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@]2([C@H](C1(C)C)CCC1=C2CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)[O-])C)C)C BHVJSLPLFOAMEV-UHIFYLTQSA-M HMDB36757 65846 InChI=1S/C30H48O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-23,31H,8-18H2,1-7H3,(H,32,33)/p-1/t21-,22+,23-,26+,27-,28+,29+,30-/m0/s1 CPD-13275 cpd23808 MNXM169250 tirucalla-7,24-diene-3beta-ol tirucalla-7,24-diene-3beta-ol C30H50O 426 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC[C@@H]([CH]1CC[C@]2([C@@]1(C)CC[CH]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C DICCPNLDOZNSML-ZVSNHUJDSA-N InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25-26,31H,9,11,13-19H2,1-8H3/t21-,22?,23?,25-,26-,28+,29-,30+/m0/s1 CPD-13276 cpd23809 MNXM87315 tirucallol tirucallol C30H50O 426 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C CAHGCLMLTWQZNJ-HGKXYCPESA-N HMDB37032 InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25-,26-,28+,29-,30+/m0/s1 CPD-13277 cpd23810 MNXM58375 isotirucallol isotirucallol C30H50O 426 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC[C@@H](C1=C2CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C ISSSGGUZUSDMCE-REQHHNRLSA-N InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23(22)12-13-25-28(6)17-16-26(31)27(4,5)24(28)15-19-30(25,29)8/h10,21,24-26,31H,9,11-19H2,1-8H3/t21-,24-,25+,26-,28-,29+,30+/m0/s1 CPD-13278 cpd23811 MNXM45045 butyrospermol butyrospermol C30H50O 426 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC[C@H]([CH]1CC[C@]2([C@@]1(C)CC[CH]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C DICCPNLDOZNSML-DNHVLNGWSA-N InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25-26,31H,9,11,13-19H2,1-8H3/t21-,22?,23?,25+,26+,28-,29+,30-/m1/s1 CPD-13279 cpd23812 MNXM33357 13betaH-malabarica-14(27),17,21-trien-3beta-ol 13betaH-malabarica-14(27),17,21-trien-3beta-ol C30H50O 426 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CCC(=C)[C@H]1CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)/CCC=C(C)C KHWWMKHRNJOWOY-AQRHDOMBSA-N InChI=1S/C30H50O/c1-21(2)11-9-12-22(3)13-10-14-23(4)24-15-16-26-29(24,7)19-17-25-28(5,6)27(31)18-20-30(25,26)8/h11,13,24-27,31H,4,9-10,12,14-20H2,1-3,5-8H3/b22-13+/t24-,25+,26+,27+,29+,30+/m1/s1 CPD-13280 cpd23813 MNXM48732 dammara-20,24-dien-3beta-ol dammara-20,24-dien-3beta-ol C30H50O 426 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCCC(=C)[CH]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C WZAMDSBJONFHAO-XYXBCSEMSA-N InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23(22)12-13-25-28(6)17-16-26(31)27(4,5)24(28)15-19-30(25,29)8/h10,22-26,31H,3,9,11-19H2,1-2,4-8H3/t22?,23-,24+,25-,26+,28+,29-,30-/m1/s1 CPD-13281 cpd23814 MNXM56006 fumigacin fumigacin C33H43O8 568 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=O)O[C@H]1C[C@]2([C@H](/C/1=C(/C(=O)[O-])\CCC=C(C)C)CC[C@@H]1[C@]2(C)C(=O)[C@@H](OC(=O)C)[C@@H]2[C@]1(C)C=CC(=O)[C@H]2C)C MDFZYGLOIJNNRM-OAJDADRGSA-M 62460;62461 InChI=1S/C33H44O8/c1-17(2)10-9-11-21(30(38)39)26-22-12-13-25-31(6)15-14-23(36)18(3)27(31)28(41-20(5)35)29(37)33(25,8)32(22,7)16-24(26)40-19(4)34/h10,14-15,18,22,24-25,27-28H,9,11-13,16H2,1-8H3,(H,38,39)/p-1/b26-21-/t18-,22+,24+,25+,27-,28+,31-,32+,33-/m1/s1 CPD-13284 cpd23815 MNXM40118 achilleol A achilleol A C30H50O 426 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C=C(/CC[C@@H]1C(=C)CC[C@@H](C1(C)C)O)\C)/CC/C=C(/CCC=C(C)C)\C ANKPMKKGZZQDIC-HJSIMFEZSA-N InChI=1S/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-21-28-27(6)20-22-29(31)30(28,7)8/h13-15,18,28-29,31H,6,9-12,16-17,19-22H2,1-5,7-8H3/b24-14+,25-18+,26-15+/t28-,29+/m1/s1 CPD-13286 cpd23816 MNXM35883 3',4',5',6-tetrahydroxyaurone 3',4',5',6-tetrahydroxyaurone C15H10O6 286 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc2c(c1)O/C(=C\c1cc(O)c(c(c1)O)O)/C2=O SBVOOJGJEOGEBY-UHFFFAOYSA-N InChI=1S/C15H10O6/c16-8-1-2-9-12(6-8)21-13(14(9)19)5-7-3-10(17)15(20)11(18)4-7/h1-6,16-18,20H CPD-13288 cpd23817 MNXM30382 (1,3)-beta-xylobiose (1,3)-beta-xylobiose C10H18O9 282 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O FVPQAMUWCNJRQW-WFYDOBNLSA-N InChI=1S/C10H18O9/c11-3-1-18-10(6(14)5(3)13)19-8-4(12)2-17-9(16)7(8)15/h3-16H,1-2H2/t3-,4-,5+,6-,7-,8+,9-,10+/m1/s1 CPD-13290 cpd23818 MNXM30384 (1,3)-beta-xylotriose (1,3)-beta-xylotriose C15H26O13 414 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1CO[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O WKSXOLNEYANUQB-KWGKWNPMSA-N InChI=1S/C15H26O13/c16-4-1-25-14(8(20)7(4)19)28-12-6(18)3-26-15(10(12)22)27-11-5(17)2-24-13(23)9(11)21/h4-23H,1-3H2/t4-,5-,6-,7+,8-,9-,10-,11+,12+,13-,14+,15+/m1/s1 CPD-13291;CPD-15878 cpd23819 MNXM30383 (1,3)-beta-xylotetraose (1,3)-beta-xylotetraose C20H34O17 546 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1CO[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O YIMKISJWNJZSQI-JTOFAPFQSA-N InChI=1S/C20H34O17/c21-5-1-32-18(10(26)9(5)25)36-15-7(23)3-34-20(12(15)28)37-16-8(24)4-33-19(13(16)29)35-14-6(22)2-31-17(30)11(14)27/h5-30H,1-4H2/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14+,15+,16+,17-,18+,19+,20+/m1/s1 CPD-13292 cpd23820 MNXM588626 p-nitrophenyl-alpha-L-arabinofuranoside p-nitrophenyl-alpha-L-arabinofuranoside C11H13NO7 271 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)Oc1ccc(cc1)N(=O)=O InChI=1S/C11H13NO7/c13-5-8-9(14)10(15)11(19-8)18-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9-,10+,11+/m0/s1/CRV:12.5 cpd23821 MNXM59300 L-arabinobiose L-arabinobiose C10H18O9 282 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)OC[C@@H]1O[CH]([C@@H]([C@H]1O)O)O HANDMAIZTZRPTQ-PMOQGPMASA-N InChI=1S/C10H18O9/c11-1-3-5(12)8(15)10(19-3)17-2-4-6(13)7(14)9(16)18-4/h3-16H,1-2H2/t3-,4-,5-,6-,7+,8+,9?,10+/m0/s1 C20570 CPD-13295 cpd23822 MNXM41347 L-arabinotriose L-arabinotriose C15H26O13 414 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)OC[C@@H]1O[CH]([C@@H]([C@H]1O)O)O OUGBMVAQMSBUQH-AVVLTFFASA-N 62781 InChI=1S/C15H26O13/c16-1-4-7(17)11(21)14(27-4)25-3-6-9(19)12(22)15(28-6)24-2-5-8(18)10(20)13(23)26-5/h4-23H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13?,14+,15+/m0/s1 C20571 CPD-13296 cpd23823 MNXM35295 2-methylindole 2-methylindole C9H9N 131 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc2c([nH]1)cccc2 BHNHHSOHWZKFOX-UHFFFAOYSA-N 49402 InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 CPD-13298 cpd23824 MNXM2597 2H-pyrrole 2H-pyrrole C4H6N 67 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C1C=CC=[NH+]1 KAESVJOAVNADME-UHFFFAOYSA-N HMDB35924 19203;35556;35557;35558 InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H C19907 CPD-13300;CPD-13301;CPD-13302;Pyrroles cpd23825 MNXM2597 3H-pyrrole 3H-pyrrole C4H6N 67 ModelSEED 1 1 0 null 0 10000000 10000000 null null null c1ccc[nH]1 KAESVJOAVNADME-UHFFFAOYSA-N HMDB35924 19203;35556;35557;35558 InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H C19907 CPD-13300;CPD-13301;CPD-13302;Pyrroles cpd23826 MNXM77909 PR-imine PR-imine C17H21NO5 319 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)O[CH]1[C@H]2O[C@H]2C2=CC3=N[CH]([C@@]4([C@@]3(C[C@@]2([C@H]1C)C)O4)C)O SBGVOJKUHUEKNQ-HNEAVGKGSA-N InChI=1S/C17H21NO5/c1-7-11(21-8(2)19)13-12(22-13)9-5-10-17(6-15(7,9)3)16(4,23-17)14(20)18-10/h5,7,11-14,20H,6H2,1-4H3/t7-,11?,12-,13+,14?,15+,16+,17-/m0/s1 CPD-13304 cpd23827 MNXM19117 (6R,10R,14E,18E,23R,27R)-2,6,10-octamethyldotriaconta-14,18-diene (6R,10R,14E,18E,23R,27R)-2,6,10-octamethyldotriaconta-14,18-diene C40H78 558 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/CC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)/C JBDZFQFIKGPIRH-PQPPKSKMSA-N InChI=1S/C40H78/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h21-22,33-34,37-40H,11-20,23-32H2,1-10H3/b35-21+,36-22+/t37-,38-,39+,40+/m1/s1 CPD-13313 cpd23828 MNXM11373 dihydrocurcumin dihydrocurcumin C21H22O6 370 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(CCC(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O MUYJSOCNDLUHPJ-XVNBXDOJSA-N HMDB31552 67262 InChI=1S/C21H22O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3,5-7,9-12,24-25H,4,8,13H2,1-2H3/b7-3+ CPD-13314 cpd23829 MNXM22014 tetrahydrocurcumin tetrahydrocurcumin C21H24O6 372 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(CCC(=O)CC(=O)CCc2ccc(c(c2)OC)O)ccc1O LBTVHXHERHESKG-UHFFFAOYSA-N HMDB05789 67263 InChI=1S/C21H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,24-25H,3-4,7-8,13H2,1-2H3 CPD-13315 cpd23830 MNXM6685 2,6-diamino-4-hydroxy-5-formamidopyrimidine 2,6-diamino-4-hydroxy-5-formamidopyrimidine C5H6N5O2 168 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=CNc1c(N)nc([nH]c1=O)N InChI=1S/C5H6N5O2/c6-3-2(8-1-11)4(12)10-5(7)9-3/h1H,(H,8,11)(H4,6,7,9,10,12)/q-1/CRV:2-1 CPD-13317 cpd23831 MNXM36735 (3E)-3-octen-2-one (3E)-3-octen-2-one C8H14O 126 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCC/C=C/C(=O)C ZCFOBLITZWHNNC-VOTSOKGWSA-N HMDB33547 89712 InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3/b7-6+ CPD-13321 cpd23832 MNXM36465 (3E)-3-hepten-2-one (3E)-3-hepten-2-one C7H12O 112 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC/C=C/C(=O)C JHHZQADGLDKIPM-AATRIKPKSA-N HMDB31486 InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3/b6-5+ CPD-13322 cpd23833 MNXM35384 (E)-oct-2-enal (E)-oct-2-enal C8H14O 126 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C/C=O LVBXEMGDVWVTGY-VOTSOKGWSA-N HMDB13809;HMDB30961 61725;61748 InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+ C21138 CPD-13323 cpd23834 MNXM41844 6-amino-6-deoxyfutalosine 6-amino-6-deoxyfutalosine C19H18N5O6 413 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](CCC(=O)c2cccc(c2)C(=O)[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N JSTYUEOJPRFLHR-SCFUHWHPSA-M 64260;64286 InChI=1S/C19H19N5O6/c20-16-13-17(22-7-21-16)24(8-23-13)18-15(27)14(26)12(30-18)5-4-11(25)9-2-1-3-10(6-9)19(28)29/h1-3,6-8,12,14-15,18,26-27H,4-5H2,(H,28,29)(H2,20,21,22)/p-1/t12-,14-,15-,18-/m1/s1 C20773 CPD-13324 cpd23835 MNXM60708 lycopanerols lycopanerols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-13327 cpd23836 MNXM10353 6'-hydroxyferuloyl-CoA 6'-hydroxyferuloyl-CoA C31H40N7O20P3S 959 ModelSEED -4 1 0 null 0 10000000 10000000 null null null COc1cc(/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)([O-])[O-])O)n2cnc3c2ncnc3N)[O-])[O-])(C)C)O)c(cc1O)O NWKKCROQKYNXQZ-GVNCYCPWSA-J InChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)5-4-16-10-19(53-3)18(40)11-17(16)39)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10-11,14-15,20,24-26,30,39-40,43-44H,6-9,12-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-4/b5-4+/t20-,24-,25-,26+,30-/m1/s1 C21459 CPD-13328 cpd23837 MNXM162276 (2Z,4E)-2-hydroxyhexa-2,4-dienedioate (2Z,4E)-2-hydroxyhexa-2,4-dienedioate C6H4O5 158 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C/C=C/C(=O)C(=O)[O-] JBEBGTMCZIGUTK-TZFCGSKZSA-L 28080;1167;19652;53146;64016;64037 InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/p-2/b3-1+,4-2- C02501 2hmc CPD-13339 cpd23838 MNXM13262 2-amino-3-butenoic acid 2-amino-3-butenoic acid C4H7NO2 101 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]([NH3+])C=C RQVLGLPAZTUBKX-UHFFFAOYSA-N InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7) CPD-13343 cpd23839 MNXM723523 7,8-dihydro-D-neopterin 2'-phosphate 7,8-dihydro-D-neopterin 2'-phosphate C9H12N5O7P 335 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H](C1=Nc2c(NC1)nc([nH]c2=O)N)O)OP(=O)([O-])[O-] FBQANDYMCCZFCT-XINAWCOVSA-M InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(2-15)21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/p-1/t4-,6+/m1/s1 cpd23840 MNXM114584 2,2'-azino-bis-(3-ethylbenzothiazoline-6-sulfonate) radical cation 2,2'-azino-bis-(3-ethylbenzothiazoline-6-sulfonate) radical cation C18H16N4O6S4 514 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CC[n+]1c([N]/N=c/2\sc3c(n2CC)ccc(c3)S(=O)(=O)[O-])sc2c1ccc(c2)S(=O)(=O)[O-] InChI=1S/C18H18N4O6S4/c1-3-21-13-7-5-11(31(23,24)25)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(26,27)28)10-16(14)30-18/h5-10H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28)/q+1/CRV:21+1d,31.6,32.6 CPD-13347 cpd23841 MNXM41846 (S-(E))-2-amino-4-(2-aminoethoxy)-3-butenoic acid (S-(E))-2-amino-4-(2-aminoethoxy)-3-butenoic acid C6H13N2O3 160 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([NH3+])/C=C/OCC[NH3+] USGUVNUTPWXWBA-JRIXXDKMSA-O InChI=1S/C6H12N2O3/c7-2-4-11-3-1-5(8)6(9)10/h1,3,5H,2,4,7-8H2,(H,9,10)/p+1/b3-1+/t5-/m0/s1 CPD-13353 cpd23842 MNXM63809 (2S)-2-(hydroxyamino)butanedioic acid (2S)-2-(hydroxyamino)butanedioic acid C4H5NO5 149 ModelSEED -2 1 0 null 0 10000000 10000000 null null null ON[C@H](C(=O)[O-])CC(=O)[O-] YDBVAWZTOAZPTJ-REOHCLBHSA-L InChI=1S/C4H7NO5/c6-3(7)1-2(5-10)4(8)9/h2,5,10H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1 CPD-13364 cpd23843 MNXM3427 beta-apo-10'-carotenal beta-apo-10'-carotenal C27H36O 376 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C PJEHRCCPERVGEC-FLHUAPOTSA-N HMDB59605 5164383 53153 InChI=1S/C27H36O/c1-22(12-7-8-13-23(2)16-11-21-28)14-9-15-24(3)18-19-26-25(4)17-10-20-27(26,5)6/h7-9,11-16,18-19,21H,10,17,20H2,1-6H3/b8-7+,14-9+,16-11+,19-18+,22-12+,23-13+,24-15+ C20695 CPD-13368 cpd23844 MNXM6051 13'-apo-beta-carotenone 13'-apo-beta-carotenone C18H26O 258 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C(=O)C)/C=C/C1=C(C)CCCC1(C)C UBTNVRPIHJRBCI-LUXGDSJYSA-N 53175 InChI=1S/C18H26O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h6,8,10-12H,7,9,13H2,1-5H3/b10-6+,12-11+,14-8+ C20696 CPD-13369 cpd23845 MNXM6111 (2E,4E,6E)-4-methylocta-2,4,6-trienedial (2E,4E,6E)-4-methylocta-2,4,6-trienedial C9H10O2 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C=C/C=C(/C=C/C=O)\C HLZZDTVXNYNFKH-BNFXUGDESA-N 53176 InChI=1S/C9H10O2/c1-9(6-4-8-11)5-2-3-7-10/h2-8H,1H3/b3-2+,6-4+,9-5+ C20697 CPD-13370 cpd23846 MNXM9061 pseudoionone pseudoionone C13H20O 192 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C(=O)C)/CCC=C(C)C JXJIQCXXJGRKRJ-KOOBJXAQSA-N HMDB32498 67207 InChI=1S/C13H20O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6-7,9-10H,5,8H2,1-4H3/b10-6+,12-9+ CPD-13371 cpd23847 MNXM14682 (2E,4E,6E,8E,10E,12E,14E)-4,8,13-trimethylhexadeca-2,4,6,8,10,12,14-heptaenedial (2E,4E,6E,8E,10E,12E,14E)-4,8,13-trimethylhexadeca-2,4,6,8,10,12,14-heptaenedial C19H22O2 282 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=O)\C)\C)/C NZCSCAGBYIYATR-UXBHNABYSA-N InChI=1S/C19H22O2/c1-17(11-6-12-19(3)14-8-16-21)9-4-5-10-18(2)13-7-15-20/h4-16H,1-3H3/b5-4+,11-6+,13-7+,14-8+,17-9+,18-10+,19-12+ CPD-13373 cpd23848 MNXM5333 XXXG xyloglucan oligosaccharide XXXG xyloglucan oligosaccharide C39H66O33 1062 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO[CH]2OC[CH]([C@@H]([CH]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO[CH]2OC[CH]([C@@H]([CH]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO[CH]2OC[CH]([C@@H]([CH]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O PZUPAGRIHCRVKN-SPHBQONKSA-N InChI=1S/C39H66O33/c40-1-11-30(20(49)23(52)33(59)66-11)70-38-28(57)21(50)32(14(68-38)7-65-36-26(55)17(46)10(43)4-62-36)72-39-29(58)22(51)31(13(69-39)6-64-35-25(54)16(45)9(42)3-61-35)71-37-27(56)19(48)18(47)12(67-37)5-63-34-24(53)15(44)8(41)2-60-34/h8-59H,1-7H2/t8?,9?,10?,11-,12-,13-,14-,15+,16+,17+,18-,19+,20-,21-,22-,23-,24?,25?,26?,27-,28-,29-,30-,31-,32-,33-,34?,35?,36?,37+,38+,39+/m1/s1 CPD-13375 cpd23849 MNXM9240 XXLG xyloglucan oligosaccharide XXLG xyloglucan oligosaccharide C45H76O38 1224 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO[CH]2OC[CH]([C@@H]([CH]2O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO[CH]2OC[CH]([C@@H]([CH]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO[CH]2OC[CH]([C@@H]([CH]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O UJNIQUVNFJIFMG-IKGYADNMSA-N InChI=1S/C45H76O38/c46-1-12-20(54)22(56)30(64)41(76-12)83-37-19(53)11(50)5-71-45(37)74-8-16-36(25(59)32(66)43(79-16)80-34-13(2-47)75-38(68)27(61)24(34)58)82-44-33(67)26(60)35(15(78-44)7-73-40-29(63)18(52)10(49)4-70-40)81-42-31(65)23(57)21(55)14(77-42)6-72-39-28(62)17(51)9(48)3-69-39/h9-68H,1-8H2/t9?,10?,11?,12-,13-,14-,15-,16-,17+,18+,19+,20+,21-,22+,23+,24-,25-,26-,27-,28?,29?,30-,31-,32-,33-,34-,35-,36-,37?,38-,39?,40?,41+,42+,43+,44+,45?/m1/s1 CPD-13376 cpd23850 MNXM9239 XLXG xyloglucan oligosaccharide XLXG xyloglucan oligosaccharide C45H76O38 1224 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[CH]2[CH](OC[C@H]3O[C@@H](O[C@@H]4[C@@H](CO[CH]5OC[CH]([C@@H]([CH]5O)O)O)O[C@H]([C@@H]([C@H]4O)O)O[C@@H]4[C@@H](CO)O[C@H]([C@@H]([C@H]4O)O)O)[C@@H]([C@H]([C@@H]3O[C@@H]3O[C@H](CO[CH]4OC[CH]([C@@H]([CH]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)O)O)OC[CH]([C@@H]2O)O)[C@@H]([C@H]([C@H]1O)O)O KBCZEXDVBXUVGR-IKGYADNMSA-N InChI=1S/C45H76O38/c46-1-12-20(54)22(56)30(64)41(76-12)83-37-19(53)11(50)5-71-45(37)74-8-16-36(81-42-31(65)23(57)21(55)14(77-42)6-72-39-28(62)17(51)9(48)3-69-39)26(60)33(67)44(79-16)82-35-15(7-73-40-29(63)18(52)10(49)4-70-40)78-43(32(66)25(35)59)80-34-13(2-47)75-38(68)27(61)24(34)58/h9-68H,1-8H2/t9?,10?,11?,12-,13-,14-,15-,16-,17+,18+,19+,20+,21-,22+,23+,24-,25-,26-,27-,28?,29?,30-,31-,32-,33-,34-,35-,36-,37?,38-,39?,40?,41+,42+,43+,44+,45?/m1/s1 CPD-13377 cpd23851 MNXM9238 XLLG xyloglucan oligosaccharide XLLG xyloglucan oligosaccharide C51H86O43 1386 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO[CH]2OC[CH]([C@@H]([CH]2O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO[CH]2OC[CH]([C@@H]([CH]2O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO[CH]2OC[CH]([C@@H]([CH]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O GSCHIGXDTVYEEM-MIGIYTHBSA-N InChI=1S/C51H86O43/c52-1-13-22(61)25(64)33(72)45(85-13)93-41-20(59)11(56)5-79-50(41)82-8-17-39(91-47-35(74)27(66)24(63)16(87-47)7-81-44-32(71)19(58)10(55)4-78-44)30(69)37(76)49(89-17)92-40-18(88-48(36(75)29(40)68)90-38-15(3-54)84-43(77)31(70)28(38)67)9-83-51-42(21(60)12(57)6-80-51)94-46-34(73)26(65)23(62)14(2-53)86-46/h10-77H,1-9H2/t10?,11?,12?,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24-,25+,26+,27+,28-,29-,30-,31-,32?,33-,34-,35-,36-,37-,38-,39-,40-,41?,42?,43-,44?,45+,46+,47+,48+,49+,50?,51?/m1/s1 CPD-13378 cpd23852 MNXM53811 (4S,5R)-4-(dimethylamino)-5-hydroxyhexanal (4S,5R)-4-(dimethylamino)-5-hydroxyhexanal C8H18NO2 159 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=CCC[C@H]([NH+](C)C)[C@H](O)C SZGAAHDUAFVZSS-SFYZADRCSA-O 32541 InChI=1S/C8H17NO2/c1-7(11)8(9(2)3)5-4-6-10/h6-8,11H,4-5H2,1-3H3/p+1/t7-,8+/m1/s1 CPD-13379 cpd23853 MNXM11466 TDP-N-monodesmethyl-D-forosamine TDP-N-monodesmethyl-D-forosamine C17H28N3O12P2 529 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C[NH2+][C@H]1CC[C@H](O[C@@H]1C)OP(=O)(OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O)[O-])[O-] JRJYBKLGPOKTLS-YXJLRHLOSA-M 131522;90946 InChI=1S/C17H29N3O12P2/c1-9-7-20(17(23)19-16(9)22)14-6-12(21)13(30-14)8-28-33(24,25)32-34(26,27)31-15-5-4-11(18-3)10(2)29-15/h7,10-15,18,21H,4-6,8H2,1-3H3,(H,24,25)(H,26,27)(H,19,22,23)/p-1/t10-,11+,12+,13-,14-,15-/m1/s1 C21395 CPD-13389 cpd23854 MNXM61647 met-ala met-ala C8H16N2O3S 220 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCSC)C JHKXZYLNVJRAAJ-WDSKDSINSA-N 73610;74394 InChI=1S/C8H16N2O3S/c1-5(8(12)13)10-7(11)6(9)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1 CPD-13390 cpd23855 MNXM55268 gly-asn gly-asn C6H11N3O4 189 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]CC(=O)N[C@H](C(=O)[O-])CC(=O)N FUESBOMYALLFNI-VKHMYHEASA-N 73888;74391 InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1 CPD-13395 cpd23856 MNXM5349 (-)-exo-alpha-bergamotene (-)-exo-alpha-bergamotene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC[C@]1(C)[C@@H]2CC=C([C@H]1C2)C)C YMBFCQPIMVLNIU-SOUVJXGZSA-N 62756 InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15+/m0/s1 C20811 CPD-13396 cpd23857 MNXM40497 ala-thr ala-thr C7H14N2O4 190 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@@H](C(=O)N[C@H](C(=O)[O-])[C@H](O)C)[NH3+] BUQICHWNXBIBOG-LMVFSUKVSA-N 73762;74390 InChI=1S/C7H14N2O4/c1-3(8)6(11)9-5(4(2)10)7(12)13/h3-5,10H,8H2,1-2H3,(H,9,11)(H,12,13)/t3-,4+,5-/m0/s1 CPD-13397 cpd23858 MNXM30107 (+)-exo-beta-bergamotene (+)-exo-beta-bergamotene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC[C@]1(C)[C@@H]2CCC(=C)[C@H]1C2)C DGZBGCMPRYFWFF-SOUVJXGZSA-N InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14-,15+/m0/s1 CPD-13402 cpd23859 MNXM44792 DL-2-bromosuccinate DL-2-bromosuccinate C4H3BrO4 197 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[CH](C(=O)[O-])Br QQWGVQWAEANRTK-UHFFFAOYSA-L 73706;73712 InChI=1S/C4H5BrO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)/p-2 CPD-13405 cpd23860 MNXM17041 D,L-lactamide D,L-lactamide C3H7NO2 89 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH](C(=O)N)O SXQFCVDSOLSHOQ-UHFFFAOYSA-N 75144 InChI=1S/C3H7NO2/c1-2(5)3(4)6/h2,5H,1H3,(H2,4,6) CPD-13407 cpd23861 MNXM48597 D-(+)-ribono-1,4-lactone D-(+)-ribono-1,4-lactone C5H8O5 148 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1OC(=O)[C@@H]([C@@H]1O)O CUOKHACJLGPRHD-BXXZVTAOSA-N HMDB01900 74168 InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4-/m1/s1 CPD-13413 cpd23862 MNXM89495 a-hydroxyglutaric acid-g-lactone a-hydroxyglutaric acid-g-lactone C5H5O4 130 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1CC[C@H](O1)C(=O)[O-] QVADRSWDTZDDGR-VKHMYHEASA-M 73673;73677 InChI=1S/C5H6O4/c6-4-2-1-3(9-4)5(7)8/h3H,1-2H2,(H,7,8)/p-1/t3-/m0/s1 CPD-13414 cpd23863 MNXM55796 GXGG xyloglucan oligosaccharide GXGG xyloglucan oligosaccharide C29H50O25 798 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO[CH]2OC[CH]([C@@H]([CH]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O GADNXGIXNPNIFD-YFDAEXSASA-N InChI=1S/C29H50O25/c30-1-7-12(35)13(36)19(42)27(49-7)54-24-10(5-47-26-18(41)11(34)6(33)4-46-26)51-29(21(44)16(24)39)53-23-9(3-32)50-28(20(43)15(23)38)52-22-8(2-31)48-25(45)17(40)14(22)37/h6-45H,1-5H2/t6?,7-,8-,9-,10-,11+,12-,13+,14-,15-,16-,17-,18?,19-,20-,21-,22-,23-,24-,25-,26?,27+,28+,29+/m1/s1 CPD-13416 cpd23864 MNXM89194 XLFG xyloglucan oligosaccharide XLFG xyloglucan oligosaccharide C57H96O47 1532 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO[CH]2OC[CH]([C@@H]([CH]2O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O)O)O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO[CH]2OC[CH]([C@@H]([CH]2O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO[CH]2OC[CH]([C@@H]([CH]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O UXLCPUQLASXUCI-YWIPSOFJSA-N InChI=1S/C57H96O47/c1-11-21(64)28(71)37(80)50(92-11)103-47-31(74)26(69)16(3-59)95-57(47)104-46-24(67)14(63)7-88-56(46)91-10-20-44(33(76)40(83)53(97-20)99-42-17(4-60)93-48(85)35(78)32(42)75)101-54-41(84)34(77)43(100-52-39(82)30(73)27(70)18(96-52)8-89-49-36(79)22(65)12(61)5-86-49)19(98-54)9-90-55-45(23(66)13(62)6-87-55)102-51-38(81)29(72)25(68)15(2-58)94-51/h11-85H,2-10H2,1H3/t11-,12?,13?,14?,15-,16-,17-,18-,19-,20-,21+,22+,23+,24+,25+,26+,27-,28+,29+,30+,31+,32-,33-,34-,35-,36?,37-,38-,39-,40-,41-,42-,43-,44-,45?,46?,47-,48-,49?,50+,51+,52+,53+,54+,55?,56?,57+/m1/s1 CPD-13417 cpd23865 MNXM89202 XXFG xyloglucan oligosaccharide XXFG xyloglucan oligosaccharide C51H86O42 1370 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO[CH]2OC[CH]([C@@H]([CH]2O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O)O)O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO[CH]2OC[CH]([C@@H]([CH]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO[CH]2OC[CH]([C@@H]([CH]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O IKYMUPZUAJOZHC-NDKUYQLLSA-N InChI=1S/C51H86O42/c1-10-19(57)25(63)34(72)46(83-10)92-42-27(65)23(61)14(2-52)85-51(42)93-41-22(60)13(56)6-79-50(41)82-9-18-40(29(67)36(74)48(88-18)89-38-15(3-53)84-43(76)31(69)28(38)66)91-49-37(75)30(68)39(17(87-49)8-81-45-33(71)21(59)12(55)5-78-45)90-47-35(73)26(64)24(62)16(86-47)7-80-44-32(70)20(58)11(54)4-77-44/h10-76H,2-9H2,1H3/t10-,11?,12?,13?,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24-,25+,26+,27+,28-,29-,30-,31-,32?,33?,34-,35-,36-,37-,38-,39-,40-,41?,42-,43-,44?,45?,46+,47+,48+,49+,50?,51+/m1/s1 CPD-13418 cpd23866 MNXM13561 (3R, 7S)-12-OH-JA-Ile (3R, 7S)-12-OH-JA-Ile C18H28NO5 339 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OCC/C=C\C[C@H]1[C@H](CCC1=O)CC(=O)N[C@@H]([C@H](CC)C)C(=O)[O-] TXHIPUZLOILIIU-MYDQCARLSA-M InChI=1S/C18H29NO5/c1-3-12(2)17(18(23)24)19-16(22)11-13-8-9-15(21)14(13)7-5-4-6-10-20/h4-5,12-14,17,20H,3,6-11H2,1-2H3,(H,19,22)(H,23,24)/p-1/b5-4-/t12-,13-,14+,17+/m1/s1 CPD-13420 cpd23867 MNXM6082 3,6-anhydro-alpha-L-galactopyranose 3,6-anhydro-alpha-L-galactopyranose C6H10O5 162 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1O[C@H]2CO[C@@H]([C@@H]1O)[C@@H]2O DCQFFOLNJVGHLW-DSOBHZJASA-N 83433 InChI=1S/C6H10O5/c7-3-2-1-10-5(3)4(8)6(9)11-2/h2-9H,1H2/t2-,3+,4-,5+,6+/m0/s1 C20902 CPD-13430 cpd23868 MNXM15773 agarobiose agarobiose C12H20O10 324 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@H]3CO[C@@H]2[C@@H]([C@@H](O3)O)O)[C@@H]([C@H]([C@H]1O)O)O PJZDEFWGKUGLDC-TXQQXJIQSA-N InChI=1S/C12H20O10/c13-1-3-5(14)6(15)7(16)12(21-3)22-9-4-2-19-10(9)8(17)11(18)20-4/h3-18H,1-2H2/t3-,4+,5+,6+,7-,8+,9-,10+,11-,12+/m1/s1 CPD-13431 cpd23869 MNXM10609 agarotriose agarotriose C18H30O15 486 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H]2CO[C@H]([C@@H]1O)[C@@H]2O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O VPMAFOPPEUEPNR-YFARQLEDSA-N InChI=1S/C18H30O15/c19-1-4-7(21)9(23)10(24)17(30-4)32-13-6-3-28-15(13)12(26)18(31-6)33-14-8(22)5(2-20)29-16(27)11(14)25/h4-27H,1-3H2/t4-,5-,6+,7+,8+,9+,10-,11-,12+,13-,14+,15+,16-,17+,18+/m1/s1 CPD-13432 cpd23870 MNXM12441 3,6-anhydro-alpha-L-galactopyranosyl-(1->3)-D-galactose 3,6-anhydro-alpha-L-galactopyranosyl-(1->3)-D-galactose C12H20O10 324 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H]2CO[C@H]([C@@H]1O)[C@@H]2O)O JWMBOBQNPBCYER-AHBMTURSSA-N InChI=1S/C12H20O10/c13-1-3-5(14)10(7(16)11(18)20-3)22-12-8(17)9-6(15)4(21-12)2-19-9/h3-18H,1-2H2/t3-,4+,5+,6-,7-,8+,9-,10+,11-,12+/m1/s1 CPD-13433 cpd23871 MNXM6357 neoagarotetraose neoagarotetraose C24H38O19 630 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@H]3CO[C@@H]2[C@@H]([C@@H](O3)O[C@@H]2[C@@H](O)[C@H](O)O[C@@H]([C@@H]2O)CO)O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H]2CO[C@H]([C@@H]1O)[C@@H]2O)O XASQSRDYYCWSME-YGYOOBKXSA-N InChI=1S/C24H38O19/c25-1-5-9(27)18(12(30)21(34)37-5)42-24-15(33)20-16(8(40-24)4-36-20)41-23-14(32)19(10(28)6(2-26)38-23)43-22-13(31)17-11(29)7(39-22)3-35-17/h5-34H,1-4H2/t5-,6-,7+,8+,9+,10+,11-,12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+,23+,24+/m1/s1 CPD-13434 cpd23872 MNXM19838 neoagarotriose neoagarotriose C18H28O14 468 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@H]3CO[C@@H]2[C@@H]([C@@H](O3)O)O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H]2CO[C@H]([C@@H]1O)[C@@H]2O)O WXKIUCLCGXDOFU-GXQORBKCSA-N InChI=1S/C18H28O14/c19-1-4-7(20)14(32-17-10(23)13-8(21)5(30-17)2-26-13)11(24)18(29-4)31-12-6-3-27-15(12)9(22)16(25)28-6/h4-25H,1-3H2/t4-,5+,6+,7+,8-,9+,10+,11-,12-,13-,14+,15+,16-,17+,18+/m1/s1 CPD-13435 cpd23873 MNXM8937 neoagarohexaose neoagarohexaose C36H56O28 936 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@H]3CO[C@@H]2[C@@H]([C@@H](O3)O[C@@H]2[C@@H](O)[C@H](O)O[C@@H]([C@@H]2O)CO)O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H]2CO[C@H]([C@@H]1O)[C@@H]2O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H]2CO[C@H]([C@@H]1O)[C@@H]2O)O)O LOMHJQQPLUAPJB-AOGJQIKSSA-N InChI=1S/C36H56O28/c37-1-7-13(40)26(17(44)31(50)54-7)62-35-21(48)29-23(11(58-35)5-52-29)60-34-20(47)28(15(42)9(3-39)56-34)64-36-22(49)30-24(12(59-36)6-53-30)61-33-19(46)27(14(41)8(2-38)55-33)63-32-18(45)25-16(43)10(57-32)4-51-25/h7-50H,1-6H2/t7-,8-,9-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19-,20-,21+,22+,23-,24-,25-,26+,27+,28+,29+,30+,31-,32+,33+,34+,35+,36+/m1/s1 CPD-13436 cpd23874 MNXM64334 neoagaropentaose neoagaropentaose C30H46O23 774 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@H]3CO[C@@H]2[C@@H]([C@@H](O3)O)O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H]2CO[C@H]([C@@H]1O)[C@@H]2O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H]2CO[C@H]([C@@H]1O)[C@@H]2O)O)O IRTIJPJSXMNUCL-VOLOWOORSA-N InChI=1S/C30H46O23/c31-1-6-11(33)22(52-27-15(37)21-13(35)8(48-27)3-42-21)16(38)29(47-6)51-20-10-5-44-25(20)18(40)30(49-10)53-23-12(34)7(2-32)46-28(17(23)39)50-19-9-4-43-24(19)14(36)26(41)45-9/h6-41H,1-5H2/t6-,7-,8+,9+,10+,11+,12+,13-,14+,15+,16-,17-,18+,19-,20-,21-,22+,23+,24+,25+,26-,27+,28+,29+,30+/m1/s1 CPD-13437 cpd23875 MNXM15774 agarohexaose agarohexaose C36H56O28 936 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@H]3CO[C@@H]2[C@@H]([C@@H](O3)O[C@H]2[C@@H](O)[C@@H](CO)O[C@H]([C@@H]2O)O[C@@H]2[C@H]3CO[C@@H]2[C@@H]([C@@H](O3)O)O)O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H]2CO[C@H]([C@@H]1O)[C@@H]2O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O WVSURSFOIYJHST-KFHNRSBBSA-N InChI=1S/C36H56O28/c37-1-7-13(40)16(43)17(44)32(55-7)60-24-11-5-52-29(24)21(48)35(58-11)64-27-15(42)9(3-39)57-34(20(27)47)62-25-12-6-53-30(25)22(49)36(59-12)63-26-14(41)8(2-38)56-33(19(26)46)61-23-10-4-51-28(23)18(45)31(50)54-10/h7-50H,1-6H2/t7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17-,18+,19-,20-,21+,22+,23-,24-,25-,26+,27+,28+,29+,30+,31-,32+,33+,34+,35+,36+/m1/s1 CPD-13438 cpd23876 MNXM10607 agaropentaose agaropentaose C30H48O24 792 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@H]3CO[C@@H]2[C@@H]([C@@H](O3)O[C@@H]2[C@@H](O)[C@H](O)O[C@@H]([C@@H]2O)CO)O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H]2CO[C@H]([C@@H]1O)[C@@H]2O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O YKYIBFHYGKNHKT-XNHDDFGWSA-N InChI=1S/C30H48O24/c31-1-6-11(34)14(37)15(38)27(47-6)51-20-9-4-44-24(20)19(42)30(50-9)54-23-13(36)8(3-33)48-28(17(23)40)52-21-10-5-45-25(21)18(41)29(49-10)53-22-12(35)7(2-32)46-26(43)16(22)39/h6-43H,1-5H2/t6-,7-,8-,9+,10+,11+,12+,13+,14+,15-,16-,17-,18+,19+,20-,21-,22+,23+,24+,25+,26-,27+,28+,29+,30+/m1/s1 CPD-13439 cpd23877 MNXM528035 LS6-G LS6-G C12H21O14S 422 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](COS(=O)(=O)[O-])[C@H]([C@H]([C@@H]1O)O)O)O InChI=1S/C12H22O14S/c13-1-3-6(15)10(9(18)11(19)24-3)26-12-8(17)7(16)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H,20,21,22)/t3-,4+,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1/CRV:27.6 cpd23878 MNXM482099 3,6-anhydro-2-O-sulfo-alpha-D-galactopyranosyl-(1->3)-4-O-sulfo-D-galactose 3,6-anhydro-2-O-sulfo-alpha-D-galactopyranosyl-(1->3)-4-O-sulfo-D-galactose C12H18O16S2 484 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1OS(=O)(=O)[O-])O[C@H]1O[C@H]2CO[C@@H]([C@H]1OS(=O)(=O)[O-])[C@H]2O)O InChI=1S/C12H20O16S2/c13-1-3-7(27-29(17,18)19)9(6(15)11(16)24-3)26-12-10(28-30(20,21)22)8-5(14)4(25-12)2-23-8/h3-16H,1-2H2,(H,17,18,19)(H,20,21,22)/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12-/m1/s1/CRV:29.6,30.6 cpd23879 MNXM487342 4-O-sulfo- beta-D-galactopyranosyl-(1->4)-3,6-anhydro-2-O-sulfo-D-galactose 4-O-sulfo- beta-D-galactopyranosyl-(1->4)-3,6-anhydro-2-O-sulfo-D-galactose C12H18O16S2 484 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H]3CO[C@H]2[C@H]([C@H](O3)O)OS(=O)(=O)[O-])[C@@H]([C@H]([C@H]1OS(=O)(=O)[O-])O)O InChI=1S/C12H20O16S2/c13-1-3-7(27-29(17,18)19)5(14)6(15)12(25-3)26-8-4-2-23-9(8)10(11(16)24-4)28-30(20,21)22/h3-16H,1-2H2,(H,17,18,19)(H,20,21,22)/t3-,4-,5-,6-,7+,8+,9+,10-,11+,12+/m1/s1/CRV:29.6,30.6 cpd23880 MNXM482100 3,6-anhydro-alpha-D-galactopyranosyl-(1->3)-4-O-sulfo-D-galactose 3,6-anhydro-alpha-D-galactopyranosyl-(1->3)-4-O-sulfo-D-galactose C12H19O13S 404 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1OS(=O)(=O)[O-])O[C@H]1O[C@H]2CO[C@@H]([C@H]1O)[C@H]2O)O InChI=1S/C12H20O13S/c13-1-3-8(25-26(18,19)20)10(6(15)11(17)22-3)24-12-7(16)9-5(14)4(23-12)2-21-9/h3-17H,1-2H2,(H,18,19,20)/t3-,4-,5+,6-,7-,8+,9+,10-,11-,12-/m1/s1/CRV:26.6 cpd23881 MNXM12443 neocarratetraose 4-O-disulfate neocarratetraose 4-O-disulfate C24H36O25S2 790 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H]3CO[C@H]2[C@H]([C@H](O3)O[C@@H]2[C@@H](O)[C@H](O)O[C@@H]([C@@H]2OS(=O)(=O)[O-])CO)O)[C@@H]([C@H]([C@H]1OS(=O)(=O)[O-])O[C@H]1O[C@H]2CO[C@@H]([C@H]1O)[C@H]2O)O InChI=1S/C24H38O25S2/c25-1-5-15(48-50(33,34)35)19(10(28)21(32)41-5)46-23-12(30)18-14(8(44-23)4-40-18)45-24-13(31)20(16(6(2-26)42-24)49-51(36,37)38)47-22-11(29)17-9(27)7(43-22)3-39-17/h5-32H,1-4H2,(H,33,34,35)(H,36,37,38)/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14+,15+,16+,17+,18-,19-,20-,21-,22-,23-,24+/m1/s1/CRV:50.6,51.6 CPD-13446 cpd23882 MNXM22527 iota-neocarratetraose sulfate iota-neocarratetraose sulfate C24H34O31S4 950 ModelSEED -4 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H]3CO[C@H]2[C@H]([C@H](O3)O[C@@H]2[C@@H](O)[C@H](O)O[C@@H]([C@@H]2OS(=O)(=O)[O-])CO)OS(=O)(=O)[O-])[C@@H]([C@H]([C@H]1OS(=O)(=O)[O-])O[C@H]1O[C@H]2CO[C@@H]([C@H]1OS(=O)(=O)[O-])[C@H]2O)O InChI=1S/C24H38O31S4/c25-1-5-13(52-56(31,32)33)16(10(28)21(30)45-5)50-24-20(55-59(40,41)42)18-12(8(48-24)4-44-18)49-22-11(29)17(14(6(2-26)46-22)53-57(34,35)36)51-23-19(54-58(37,38)39)15-9(27)7(47-23)3-43-15/h5-30H,1-4H2,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/t5-,6-,7-,8-,9+,10-,11-,12+,13+,14+,15+,16-,17-,18+,19-,20-,21-,22+,23-,24-/m1/s1/CRV:56.6,57.6,58.6,59.6 CPD-13447 cpd23883 MNXM22526 iota-neocarrahexaose sulfate iota-neocarrahexaose sulfate C36H50O46S6 1416 ModelSEED -6 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H]3CO[C@H]2[C@H]([C@H](O3)O[C@@H]2[C@@H](O)[C@H](O)O[C@@H]([C@@H]2OS(=O)(=O)[O-])CO)OS(=O)(=O)[O-])[C@@H]([C@H]([C@H]1OS(=O)(=O)[O-])O[C@H]1O[C@H]2CO[C@@H]([C@H]1OS(=O)(=O)[O-])[C@H]2O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@H]1O[C@H]2CO[C@@H]([C@H]1OS(=O)(=O)[O-])[C@H]2O)OS(=O)(=O)[O-])O InChI=1S/C36H56O46S6/c37-1-7-19(77-83(45,46)47)23(14(41)31(44)66-7)74-35-29(81-87(57,58)59)26-17(11(70-35)5-64-26)72-33-16(43)25(21(9(3-39)68-33)79-85(51,52)53)76-36-30(82-88(60,61)62)27-18(12(71-36)6-65-27)73-32-15(42)24(20(8(2-38)67-32)78-84(48,49)50)75-34-28(80-86(54,55)56)22-13(40)10(69-34)4-63-22/h7-44H,1-6H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)/t7-,8-,9-,10-,11-,12-,13+,14-,15-,16-,17+,18+,19+,20+,21+,22+,23-,24-,25-,26+,27+,28-,29-,30-,31-,32+,33+,34-,35-,36-/m1/s1/CRV:83.6,84.6,85.6,86.6,87.6,88.6 CPD-13448 cpd23884 MNXM64333 neoagarooctaose neoagarooctaose C48H74O37 1242 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@H]3CO[C@@H]2[C@@H]([C@@H](O3)O[C@H]2[C@@H](O)[C@@H](CO)O[C@H]([C@@H]2O)O[C@@H]2[C@H]3CO[C@@H]2[C@@H]([C@@H](O3)O[C@@H]2[C@@H](O)[C@H](O)O[C@@H]([C@@H]2O)CO)O)O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H]2CO[C@H]([C@@H]1O)[C@@H]2O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H]2CO[C@H]([C@@H]1O)[C@@H]2O)O)O JRTINZGCDQSXMS-ORIZPBECSA-N InChI=1S/C48H74O37/c49-1-9-17(53)34(22(58)41(66)71-9)82-46-27(63)38-30(14(76-46)6-68-38)79-44-25(61)36(19(55)11(3-51)73-44)84-48-29(65)40-32(16(78-48)8-70-40)81-45-26(62)37(20(56)12(4-52)74-45)85-47-28(64)39-31(15(77-47)7-69-39)80-43-24(60)35(18(54)10(2-50)72-43)83-42-23(59)33-21(57)13(75-42)5-67-33/h9-66H,1-8H2/t9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24-,25-,26-,27+,28+,29+,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41-,42+,43+,44+,45+,46+,47+,48+/m1/s1 CPD-13449 cpd23885 MNXM40423 agaroheptaose agaroheptaose C42H66O33 1098 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@H]3CO[C@@H]2[C@@H]([C@@H](O3)O[C@@H]2[C@@H](O)[C@H](O)O[C@@H]([C@@H]2O)CO)O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H]2CO[C@H]([C@@H]1O)[C@@H]2O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H]2CO[C@H]([C@@H]1O)[C@@H]2O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O FDJBFZNASCYAIJ-MGMSNSSYSA-N InChI=1S/C42H66O33/c43-1-8-15(47)19(51)20(52)37(64-8)70-27-12-5-60-33(27)25(57)41(68-12)74-31-17(49)10(3-45)66-39(22(31)54)72-29-14-7-62-35(29)26(58)42(69-14)75-32-18(50)11(4-46)65-38(23(32)55)71-28-13-6-61-34(28)24(56)40(67-13)73-30-16(48)9(2-44)63-36(59)21(30)53/h8-59H,1-7H2/t8-,9-,10-,11-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21-,22-,23-,24+,25+,26+,27-,28-,29-,30+,31+,32+,33+,34+,35+,36-,37+,38+,39+,40+,41+,42+/m1/s1 CPD-13450 cpd23886 MNXM12439 neo-lambda-carratetraose neo-lambda-carratetraose C24H36O39S6 1146 ModelSEED -6 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](COS(=O)(=O)[O-])O[C@@H]([C@@H]([C@H]2O)OS(=O)(=O)[O-])O[C@@H]2[C@@H](OS(=O)(=O)[O-])[C@H](O)O[C@@H]([C@@H]2O)CO)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H]([C@@H]([C@H]1OS(=O)(=O)[O-])O)O)OS(=O)(=O)[O-] InChI=1S/C24H42O39S6/c25-1-5-10(28)15(19(21(32)53-5)62-68(45,46)47)58-23-18(61-67(42,43)44)13(31)14(8(56-23)4-52-65(36,37)38)57-24-20(63-69(48,49)50)16(11(29)6(2-26)54-24)59-22-17(60-66(39,40)41)12(30)9(27)7(55-22)3-51-64(33,34)35/h5-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)/t5-,6-,7-,8-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21-,22-,23-,24+/m1/s1/CRV:64.6,65.6,66.6,67.6,68.6,69.6 CPD-13451 cpd23887 MNXM12438 neo-lambda-carrahexaose neo-lambda-carrahexaose C36H53O58S9 1710 ModelSEED -9 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](COS(=O)(=O)[O-])O[C@@H]([C@@H]([C@H]2O)OS(=O)(=O)[O-])O[C@@H]2[C@@H](OS(=O)(=O)O)[C@H](O)O[C@@H]([C@@H]2O)CO)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H]([C@@H]([C@H]1OS(=O)(=O)[O-])O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1OS(=O)(=O)[O-])O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H]([C@@H]([C@H]1OS(=O)(=O)[O-])O)O)O)OS(=O)(=O)[O-] InChI=1S/C36H62O58S9/c37-1-7-14(41)22(28(31(47)78-7)92-101(66,67)68)86-33-26(90-99(60,61)62)18(45)20(11(82-33)5-76-96(51,52)53)84-36-30(94-103(72,73)74)24(16(43)9(3-39)80-36)88-34-27(91-100(63,64)65)19(46)21(12(83-34)6-77-97(54,55)56)85-35-29(93-102(69,70)71)23(15(42)8(2-38)79-35)87-32-25(89-98(57,58)59)17(44)13(40)10(81-32)4-75-95(48,49)50/h7-47H,1-6H2,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35+,36+/m1/s1/CRV:95.6,96.6,97.6,98.6,99.6,100.6,101.6,102.6,103.6 CPD-13452 cpd23888 MNXM19835 neo-lambda-carrabiose neo-lambda-carrabiose C12H19O20S3 582 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H]([C@@H]([C@H]1OS(=O)(=O)[O-])O)O)OS(=O)(=O)[O-] InChI=1S/C12H22O20S3/c13-1-3-6(15)8(10(11(17)28-3)32-35(24,25)26)30-12-9(31-34(21,22)23)7(16)5(14)4(29-12)2-27-33(18,19)20/h3-17H,1-2H2,(H,18,19,20)(H,21,22,23)(H,24,25,26)/t3-,4-,5+,6+,7+,8+,9-,10-,11-,12-/m1/s1/CRV:33.6,34.6,35.6 CPD-13453 cpd23889 MNXM60749 1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine 1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine C26H50NO7P 519 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[CH](COP(=O)(OCC[N+](C)(C)C)[O-])CO SPJFYYJXNPEZDW-FTJOPAKQSA-N HMDB10386 28733;19057;637;73869;84022 InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1 CPD-8347 cpd23890 MNXM12444 neocarratetraose 4-O-sulfate neocarratetraose 4-O-sulfate C24H37O22S 710 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H]3CO[C@H]2[C@H]([C@H](O3)O[C@@H]2[C@@H](O)[C@H](O)O[C@@H]([C@@H]2OS(=O)(=O)[O-])CO)O)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@H]2CO[C@@H]([C@H]1O)[C@H]2O)O InChI=1S/C24H38O22S/c25-1-5-9(27)18(44-22-12(30)17-10(28)7(41-22)3-37-17)13(31)23(40-5)43-15-8-4-38-19(15)14(32)24(42-8)45-20-11(29)21(33)39-6(2-26)16(20)46-47(34,35)36/h5-33H,1-4H2,(H,34,35,36)/t5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15+,16+,17+,18+,19-,20-,21-,22-,23+,24-/m1/s1/CRV:47.6 CPD-13457 cpd23891 MNXM12442 neocarrabiose neocarrabiose C12H20O10 324 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@H]2CO[C@@H]([C@H]1O)[C@H]2O)O JWMBOBQNPBCYER-TWZFJHAESA-N InChI=1S/C12H20O10/c13-1-3-5(14)10(7(16)11(18)20-3)22-12-8(17)9-6(15)4(21-12)2-19-9/h3-18H,1-2H2/t3-,4-,5+,6+,7-,8-,9+,10+,11-,12-/m1/s1 CPD-13458 cpd23892 MNXM63428 N-acetyl-alphaD-mannosamine N-acetyl-alphaD-mannosamine C8H15NO6 221 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O)[C@H]([C@H]([C@@H]1O)O)NC(=O)C OVRNDRQMDRJTHS-UOLFYFMNSA-N 41112 InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8+/m1/s1 CPD-13462 cpd23893 MNXM15012 7(8) 7'(8')-tetrahydrojusticidin B 7(8) 7'(8')-tetrahydrojusticidin B C21H20O6 368 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc2C[CH]3COC(=O)[CH]3[CH](c2cc1OC)c1ccc2c(c1)OCO2 LAFREGHROJJWDK-UHFFFAOYSA-N InChI=1S/C21H20O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-4,6-8,13,19-20H,5,9-10H2,1-2H3 CPD-13464 cpd23894 MNXM10393 7(8)-dihydrojusticidin B 7(8)-dihydrojusticidin B C21H18O6 366 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc2C[CH]3COC(=O)C3=C(c2cc1OC)c1ccc2c(c1)OCO2 TYNZRPOBMSNIAX-UHFFFAOYSA-N InChI=1S/C21H18O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-4,6-8,13H,5,9-10H2,1-2H3 CPD-13465 cpd23895 MNXM61312 meijicoccene meijicoccene C32H54 438 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC(/C=C/[CH](CC[CH]1C(=C)CC[CH](C1(C)C)C)C)(CC/C=C(/CC[CH](C(=C)C)C)\C)C XXQORUYLYHOQDQ-CCVIDLEHSA-N InChI=1S/C32H54/c1-12-32(11,22-13-14-25(4)15-17-27(6)24(2)3)23-21-26(5)16-20-30-28(7)18-19-29(8)31(30,9)10/h12,14,21,23,26-27,29-30H,1-2,7,13,15-20,22H2,3-6,8-11H3/b23-21+,25-14+ CPD-13466 cpd23896 MNXM507193 cPMP hydrate cPMP hydrate C10H13N5O8P 363 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Nc1nc2N[CH]3O[CH]4COP(=O)(O[CH]4C([CH]3Nc2c(=O)[nH]1)(O)O)[O-] CZAKJJUNKNPTTO-UHFFFAOYSA-N InChI=1S/C10H14N5O8P/c11-9-14-6-3(7(16)15-9)12-4-8(13-6)22-2-1-21-24(19,20)23-5(2)10(4,17)18/h2,4-5,8,12,17-18H,1H2,(H,19,20)(H4,11,13,14,15,16) cpd23897 MNXM65323 4,7,10,13,16,19,22,25-octacosaoctaenoic acid 4,7,10,13,16,19,22,25-octacosaoctaenoic acid C28H39O2 408 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[O-] SOQKXJABGLKWQX-QNEHAWMZSA-M InChI=1S/C28H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h3-4,6-7,9-10,12-13,15-16,18-19,21-22,24-25H,2,5,8,11,14,17,20,23,26-27H2,1H3,(H,29,30)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-,22-21-,25-24- CPD-13468 cpd23898 MNXM162238 alpha-D-glucosamine 6-phosphate alpha-D-glucosamine 6-phosphate C6H13NO8P 259 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@@H]([C@@H]([C@H]1O)[NH3+])O XHMJOUIAFHJHBW-UKFBFLRUSA-M HMDB01254 449701 15873;12317;4164;42901;75989 InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6+/m1/s1 CPD-13469 cpd23899 MNXM13828 1,2-dicapryloyl-sn-glycerol 1,2-dicapryloyl-sn-glycerol C19H36O5 344 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC)CO ZQBULZYTDGUSSK-KRWDZBQOSA-N 76979 InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3/t17-/m0/s1 CPD-13470 cpd23900 MNXM48884 (3R,4S,5S,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol (3R,4S,5S,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol C16H32O6 320 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCO[C@@H]1O[C@H](CO)[CH]([C@@H]([CH]1O)O)O JDRSMPFHFNXQRB-CMTNHCDUSA-N InChI=1S/C16H32O6/c1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16/h12-20H,2-11H2,1H3/t12-,13?,14+,15?,16-/m1/s1 CPD-13471 cpd23901 MNXM482661 3-(4-deoxy-beta-D-gluc-4-enuronosyl)-2-O-sulfate-N-acetyl-D-galactosamine 3-(4-deoxy-beta-D-gluc-4-enuronosyl)-2-O-sulfate-N-acetyl-D-galactosamine C14H19NO14S 459 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC(=C[C@@H]([C@H]1OS(=O)(=O)[O-])O)C(=O)[O-])NC(=O)C InChI=1S/C14H21NO14S/c1-4(17)15-8-11(9(19)7(3-16)26-13(8)22)28-14-10(29-30(23,24)25)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/t5-,7+,8+,9-,10+,11+,13+,14-/m0/s1/CRV:30.6 cpd23902 MNXM66186 (4-aminophenyl)methanol (4-aminophenyl)methanol C7H9NO 123 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCc1ccc(cc1)N AXKGIPZJYUNAIW-UHFFFAOYSA-N InChI=1S/C7H9NO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5,8H2 CPD-13482 cpd23903 MNXM36788 3-phosphonopropanoate 3-phosphonopropanoate C3H5O5P 154 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCP(=O)(O)[O-] NLBSQHGCGGFVJW-UHFFFAOYSA-L InChI=1S/C3H7O5P/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8)/p-2 CPD-13488 cpd23904 MNXM12321 N1-aminopropylagmatine N1-aminopropylagmatine C8H24N5 187 ModelSEED 3 1 0 null 0 10000000 10000000 null null null [NH3+]CCC[NH2+]CCCCNC(=[NH2+])N XYCUJKFFVBCJEF-UHFFFAOYSA-Q 64335;64339 InChI=1S/C8H21N5/c9-4-3-6-12-5-1-2-7-13-8(10)11/h12H,1-7,9H2,(H4,10,11,13)/p+3 C20560 CPD-13489 cpd23905 MNXM45250 N-(3-aminopropyl)-N'-(3-((3-aminopropyl)amino)propyl)-1,3-propanediamine N-(3-aminopropyl)-N'-(3-((3-aminopropyl)amino)propyl)-1,3-propanediamine C12H36N5 245 ModelSEED 5 1 0 null 0 10000000 10000000 null null null [NH3+]CCC[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH3+] BELZJFWUNQWBES-UHFFFAOYSA-R 82768;82769;83546 InChI=1S/C12H31N5/c13-5-1-7-15-9-3-11-17-12-4-10-16-8-2-6-14/h15-17H,1-14H2/p+4 C21100 CPD-13491 cpd23906 MNXM88147 3,3',3''-nitrilotris(propylamine) 3,3',3''-nitrilotris(propylamine) C9H27N4 188 ModelSEED 3 1 0 null 0 10000000 10000000 null null null [NH3+]CCCN(CCC[NH3+])CCC[NH3+] QMXSDTGNCZVWTB-UHFFFAOYSA-Q InChI=1S/C9H24N4/c10-4-1-7-13(8-2-5-11)9-3-6-12/h1-12H2/p+3 CPD-13492 cpd23907 MNXM453148 1-propanaminium, 3-amino-N,N,N-tris(3-aminopropyl)- 1-propanaminium, 3-amino-N,N,N-tris(3-aminopropyl)- C12H36N5 246 ModelSEED 5 1 0 null 0 10000000 10000000 null null null [NH3+]CCC[N+](CCC[NH3+])(CCC[NH3+])CCC[NH3+] InChI=1S/C12H32N5/c13-5-1-9-17(10-2-6-14,11-3-7-15)12-4-8-16/h1-16H2/q+1/CRV:17+1 cpd23908 MNXM22518 gamma-Glu-Cys-gamma-Glu-Cys-beta-Ala gamma-Glu-Cys-gamma-Glu-Cys-beta-Ala C19H29N5O10S2 551.586 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-13498 cpd23909 MNXM20428 2,4,6-trihydroxybenzene carboxylic acid 2,4,6-trihydroxybenzene carboxylic acid C7H5O5 170 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1c(O)cc(cc1O)O IBHWREHFNDMRPR-UHFFFAOYSA-M HMDB29649 InChI=1S/C7H6O5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H,(H,11,12)/p-1 CPD-13499 cpd23910 MNXM683587 carbamic acid, dithio-, ion(1-) carbamic acid, dithio-, ion(1-) CH2NS2 93 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [S-]C(=[NH2+])[S-] DKVNPHBNOWQYFE-UHFFFAOYSA-M HMDB61934 88830 InChI=1S/CH3NS2/c2-1(3)4/h(H3,2,3,4)/p-1 CPD-13501 cpd23911 MNXM527440 IO3- IO3- IO3 176 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-][I](=O)=O InChI=1S/HIO3/c2-1(3)4/h(H,2,3,4)/CRV:1.5 cpd23912 MNXM82112 silver nitrate silver nitrate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-13508 cpd23913 MNXM41669 aluminum chloride aluminum chloride null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-13515 cpd23914 MNXM8337 2-acetamido-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-D-glucose 2-acetamido-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-D-glucose C14H27N2O10 382 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O)O)NC(=O)C TVLSMEPJGATPGK-UEVOBBHASA-O InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)12(6(3-18)24-13(8)23)26-14-7(15)10(21)9(20)5(2-17)25-14/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/p+1/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1 CPD-13516 cpd23915 MNXM63049 L-hydroxyarginine L-hydroxyarginine C6H15N4O3 190 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=N[CH](NCCC[C@@H](C(=O)[O-])[NH3+])N FQWRAVYMZULPNK-BYPYZUCNSA-O 8936443 28538;21486;43088;47819;47821;47822;47823;60107;60111 InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/p+1/t4-/m0/s1 C05933;C20330 CPD-13518 cpd23916 MNXM722787 (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal C20H28O 284 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C NCYCYZXNIZJOKI-HWCYFHEPSA-N HMDB06220 45487 InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13- CPD-13525 cpd23917 MNXM19665 N-acetylmuramoyl-L-ala-D-glu-(L)-meso-diaminopimelic acid -(L)-D-ala N-acetylmuramoyl-L-ala-D-glu-(L)-meso-diaminopimelic acid -(L)-D-ala C29H46N6O16 736 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[CH]1O[CH](O)[CH]([CH]([CH]1O)O[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)[O-])C)CCC[CH](C(=O)[O-])[NH3+])CCC(=O)[O-])C)C)NC(=O)C GGDWMFRPCXZDIV-UHFFFAOYSA-L InChI=1S/C29H48N6O16/c1-11(31-24(42)13(3)50-22-20(33-14(4)37)29(49)51-18(10-36)21(22)40)23(41)34-17(8-9-19(38)39)26(44)35-16(7-5-6-15(30)28(47)48)25(43)32-12(2)27(45)46/h11-13,15-18,20-22,29,36,40,49H,5-10,30H2,1-4H3,(H,31,42)(H,32,43)(H,33,37)(H,34,41)(H,35,44)(H,38,39)(H,45,46)(H,47,48)/p-2 CPD-13527 cpd23918 MNXM19285 meso-diaminopimelic acid-(L)-D-ala meso-diaminopimelic acid-(L)-D-ala C10H19N3O5 261 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C([CH](CCC[CH](C(=O)[O-])[NH3+])[NH3+])N[CH](C(=O)[O-])C FYLJMEVOYGRSRL-UHFFFAOYSA-N InChI=1S/C10H19N3O5/c1-5(9(15)16)13-8(14)6(11)3-2-4-7(12)10(17)18/h5-7H,2-4,11-12H2,1H3,(H,13,14)(H,15,16)(H,17,18) CPD-13528 cpd23919 MNXM19664 N-acetylmuramoyl-L-ala-D-glu N-acetylmuramoyl-L-ala-D-glu C19H29N3O12 493 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[CH]1O[CH](O)[CH]([CH]([CH]1O)O[CH](C(=O)N[CH](C(=O)N[CH](C(=O)[O-])CCC(=O)[O-])C)C)NC(=O)C ONWXTUROIDEFMO-UHFFFAOYSA-L InChI=1S/C19H31N3O12/c1-7(16(28)22-10(18(30)31)4-5-12(25)26)20-17(29)8(2)33-15-13(21-9(3)24)19(32)34-11(6-23)14(15)27/h7-8,10-11,13-15,19,23,27,32H,4-6H2,1-3H3,(H,20,29)(H,21,24)(H,22,28)(H,25,26)(H,30,31)/p-2 CPD-13529 cpd23920 MNXM13738 (R)-3-hydroxyvaleryl-CoA (R)-3-hydroxyvaleryl-CoA C26H40N7O18P3S 867 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[CH](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O YYGYPCRWZMLSGK-ORUMCERNSA-J InChI=1S/C26H44N7O18P3S/c1-4-14(34)9-17(36)55-8-7-28-16(35)5-6-29-24(39)21(38)26(2,3)11-48-54(45,46)51-53(43,44)47-10-15-20(50-52(40,41)42)19(37)25(49-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,34,37-38H,4-11H2,1-3H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t14-,15-,19-,20-,21?,25-/m1/s1 CPD-13533 cpd23921 MNXM13296 beta-ketovaleryl-CoA beta-ketovaleryl-CoA C26H38N7O18P3S 865 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O WIOQNWTZBOQTEU-UHFFFAOYSA-J InChI=1S/C26H42N7O18P3S/c1-4-14(34)9-17(36)55-8-7-28-16(35)5-6-29-24(39)21(38)26(2,3)11-48-54(45,46)51-53(43,44)47-10-15-20(50-52(40,41)42)19(37)25(49-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-13,15,19-21,25,37-38H,4-11H2,1-3H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4 CPD-13534 cpd23922 MNXM11936 ent-kauran-17-oate ent-kauran-17-oate C20H31O2 304 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]1CC23C[CH]1CC[CH]3C1([CH](CC2)C(C)(C)CCC1)C KNCGYSOHQZGPKT-UHFFFAOYSA-M InChI=1S/C20H32O2/c1-18(2)8-4-9-19(3)15(18)7-10-20-11-13(5-6-16(19)20)14(12-20)17(21)22/h13-16H,4-12H2,1-3H3,(H,21,22)/p-1 CPD-13539 cpd23923 MNXM18812 ent-kauran-17,19-dioate ent-kauran-17,19-dioate C20H28O4 334 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]1CC23C[CH]1CC[CH]3C1([CH](CC2)C(C)(CCC1)C(=O)[O-])C HITLMPHPGUZLGI-UHFFFAOYSA-L InChI=1S/C20H30O4/c1-18-7-3-8-19(2,17(23)24)14(18)6-9-20-10-12(4-5-15(18)20)13(11-20)16(21)22/h12-15H,3-11H2,1-2H3,(H,21,22)(H,23,24)/p-2 CPD-13540 cpd23924 MNXM11937 ent-kaur-19-al-17-oate ent-kaur-19-al-17-oate C20H29O3 318 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C[C@]1(C)CCC[C@@]2([CH]1CC[C@@]13[CH]2CC[C@@H](C3)[CH](C1)C(=O)[O-])C KVKFKHMIIMGSRS-OAATZGEPSA-M InChI=1S/C20H30O3/c1-18(12-21)7-3-8-19(2)15(18)6-9-20-10-13(4-5-16(19)20)14(11-20)17(22)23/h12-16H,3-11H2,1-2H3,(H,22,23)/p-1/t13-,14?,15?,16?,18+,19-,20+/m1/s1 CPD-13541 cpd23925 MNXM11938 ent-kaur-15-en-17-oate ent-kaur-15-en-17-oate C20H29O2 302 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C1=CC23C[CH]1CC[CH]3C1([CH](CC2)C(C)(C)CCC1)C DULGJEIWRQIEDP-UHFFFAOYSA-M InChI=1S/C20H30O2/c1-18(2)8-4-9-19(3)15(18)7-10-20-11-13(5-6-16(19)20)14(12-20)17(21)22/h12-13,15-16H,4-11H2,1-3H3,(H,21,22)/p-1 CPD-13542 cpd23926 MNXM18813 ent-kaur-15-en-17,19-dioate ent-kaur-15-en-17,19-dioate C20H26O4 332 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C1=C[C@@]23C[C@@H]1CC[CH]3[C@]1([CH](CC2)[C@@](C)(CCC1)C(=O)[O-])C YQNLDLVKFNZFTI-FMSVMPKNSA-L InChI=1S/C20H28O4/c1-18-7-3-8-19(2,17(23)24)14(18)6-9-20-10-12(4-5-15(18)20)13(11-20)16(21)22/h11-12,14-15H,3-10H2,1-2H3,(H,21,22)(H,23,24)/p-2/t12-,14?,15?,18-,19-,20+/m1/s1 CPD-13543 cpd23927 MNXM11939 ent-kaur-15-en-19-al-17-oate ent-kaur-15-en-19-al-17-oate C20H27O3 316 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C[C@]1(C)CCC[C@@]2([CH]1CC[C@@]13[CH]2CC[C@@H](C3)C(=C1)C(=O)[O-])C MNWRXDQYFZSZMN-XDWXLIMRSA-M InChI=1S/C20H28O3/c1-18(12-21)7-3-8-19(2)15(18)6-9-20-10-13(4-5-16(19)20)14(11-20)17(22)23/h11-13,15-16H,3-10H2,1-2H3,(H,22,23)/p-1/t13-,15?,16?,18+,19-,20+/m1/s1 CPD-13544 cpd23928 MNXM13289 2-amino-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-beta-D-glucopyranose 2-amino-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-beta-D-glucopyranose C12H26N2O9 340 ModelSEED 2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O)O)[NH3+] QLTSDROPCWIKKY-ZMYKSUFESA-P 50675 InChI=1S/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4-,5-,6-,7-,8-,9-,10-,11?,12+/m1/s1 CPD-13545 cpd23929 MNXM10065 3-S-methylthiopropionyl-CoA 3-S-methylthiopropionyl-CoA C25H38N7O17P3S2 869 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CSCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O SIEFLYWJLBNLAM-CITAKDKDSA-J 82815;83579 InChI=1S/C25H42N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,18-,19-,20+,24-/m1/s1 C20870 CPD-13546 cpd23930 MNXM12264 methylthioacryloyl-CoA methylthioacryloyl-CoA C25H36N7O17P3S2 867 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CS/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O ZGBNNHAIMKRDOC-CABWFRLRSA-J 84994;85528 InChI=1S/C25H40N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h5,8,12-14,18-20,24,35-36H,4,6-7,9-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/b8-5+/t14-,18-,19-,20+,24-/m1/s1 C20955 CPD-13547 cpd23931 MNXM724855 13-cis-retinoate 13-cis-retinoate C20H27O2 300 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C(=C/C(=O)[O-])\C)/C=C/C1=C(C)CCCC1(C)C SHGAZHPCJJPHSC-XFYACQKRSA-M HMDB06219 6067 InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+,16-14- C07058 CPD-13548 cpd23932 MNXM37518 4-hydroxybutanal 4-hydroxybutanal C4H8O2 88 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCCCC=O 20400 CPD-13555 cpd23933 MNXM18104 Glcalpha1-3Man Glcalpha1-3Man null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O)[C@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O QIGJYVCQYDKYDW-ZINHCKEWSA-N InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9+,10+,11+,12-/m1/s1 CPD-13557 cpd23934 MNXM16407 1,4 butylene glycol 1,4 butylene glycol C4H10O2 90 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCCCCO WERYXYBDKMZEQL-UHFFFAOYSA-N 41189 InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2 CPD-13560 cpd23935 MNXM38526 6-(O-beta-D-glucopyranosyl) camalexin 6-(O-beta-D-glucopyranosyl) camalexin C17H18N2O5S 362 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]1O[CH](c2ccc3c(c2)[nH]cc3c2nccs2)[CH]([CH]([CH]1O)O)O NUZXOMGQIJLFGX-UHFFFAOYSA-N InChI=1S/C17H18N2O5S/c20-7-12-13(21)14(22)15(23)16(24-12)8-1-2-9-10(6-19-11(9)5-8)17-18-3-4-25-17/h1-6,12-16,19-23H,7H2 CPD-13561 cpd23936 MNXM18764 alpha-D-glucopyranosyl-(1->4)-[alpha-D-glucopyranosyl-(1->6)]-D-glucose alpha-D-glucopyranosyl-(1->4)-[alpha-D-glucopyranosyl-(1->6)]-D-glucose C18H32O16 504 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OC[C@H]2O[CH](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O FOMCONPAMXXLBX-MQHGYYCBSA-N 30990 InChI=1S/C18H32O16/c19-1-5(22)9(24)16(34-18-15(30)13(28)11(26)8(3-21)33-18)6(23)4-31-17-14(29)12(27)10(25)7(2-20)32-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11+,12-,13-,14+,15+,16+,17-,18+/m0/s1 cpd23937 MNXM511595 Dol14-P Dol14-P C70H115O4P 1052 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C[CH](CCOP(=O)([O-])[O-])CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C HEEYBOURDAHIRM-RYCPWDFJSA-L InChI=1S/C70H117O4P/c1-57(2)29-16-30-58(3)31-17-32-59(4)33-18-34-60(5)35-19-36-61(6)37-20-38-62(7)39-21-40-63(8)41-22-42-64(9)43-23-44-65(10)45-24-46-66(11)47-25-48-67(12)49-26-50-68(13)51-27-52-69(14)53-28-54-70(15)55-56-74-75(71,72)73/h29,31,33,35,37,39,41,43,45,47,49,51,53,70H,16-28,30,32,34,36,38,40,42,44,46,48,50,52,54-56H2,1-15H3,(H2,71,72,73)/p-2/b58-31-,59-33-,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-,66-47-,67-49-,68-51-,69-53-/t70-/m1/s1 cpd23938 MNXM22481 (4S)-4-(5,5-dimethylcyclohex-1-en-1-yl)-4-hydroxycyclohex-1-ene-1-carboxylic acid (4S)-4-(5,5-dimethylcyclohex-1-en-1-yl)-4-hydroxycyclohex-1-ene-1-carboxylic acid C15H21O3 250 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C1=CC[C@](CC1)(O)C1=CCCC(C1)(C)C LADBPVPUWQYSSY-OAHLLOKOSA-M InChI=1S/C15H22O3/c1-14(2)7-3-4-12(10-14)15(18)8-5-11(6-9-15)13(16)17/h4-5,18H,3,6-10H2,1-2H3,(H,16,17)/p-1/t15-/m1/s1 CPD-13570 cpd23939 MNXM22482 -4-(6-hydroxy-5,5-dimethylcyclohex-1-en-1-yl)cyclohex-1-ene-1-carboxylic acid -4-(6-hydroxy-5,5-dimethylcyclohex-1-en-1-yl)cyclohex-1-ene-1-carboxylic acid C15H21O3 250 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C1=CC[CH](CC1)C1=CCCC([CH]1O)(C)C FJYXXUMBAWFLEI-UHFFFAOYSA-M InChI=1S/C15H22O3/c1-15(2)9-3-4-12(13(15)16)10-5-7-11(8-6-10)14(17)18/h4,7,10,13,16H,3,5-6,8-9H2,1-2H3,(H,17,18)/p-1 CPD-13571 cpd23940 MNXM22483 4-(5,5-dimethylcyclohex-1-en-1-yl)cyclohexa-1,3-diene-1-carboxylic acid 4-(5,5-dimethylcyclohex-1-en-1-yl)cyclohexa-1,3-diene-1-carboxylic acid C15H19O2 232 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C1=CC=C(CC1)C1=CCCC(C1)(C)C FLTRYYPYDXSVMK-UHFFFAOYSA-M InChI=1S/C15H20O2/c1-15(2)9-3-4-13(10-15)11-5-7-12(8-6-11)14(16)17/h4-5,7H,3,6,8-10H2,1-2H3,(H,16,17)/p-1 CPD-13572 cpd23941 MNXM7886 4-(5,5-dimethylcyclohex-1-en-1-yl)-cyclohex-1-ene-1-carboxylic acid 4-(5,5-dimethylcyclohex-1-en-1-yl)-cyclohex-1-ene-1-carboxylic acid C15H21O2 234 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C1=CC[CH](CC1)C1=CCCC(C1)(C)C IQKSHFZTCNUYOT-UHFFFAOYSA-M InChI=1S/C15H22O2/c1-15(2)9-3-4-13(10-15)11-5-7-12(8-6-11)14(16)17/h4,7,11H,3,5-6,8-10H2,1-2H3,(H,16,17)/p-1 CPD-13573 cpd23942 MNXM48222 cyclopropylglycine cyclopropylglycine C5H9NO2 115 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+][CH](C(=O)[O-])C1CC1 BUSBCPMSNBMUMT-UHFFFAOYSA-N InChI=1S/C5H9NO2/c6-4(5(7)8)3-1-2-3/h3-4H,1-2,6H2,(H,7,8) CPD-13585 cpd23943 MNXM130117 1-(4-amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium 1-(4-amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium C14H19N4O 259 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OCCc1ccc[n+](c1C)Cc1cnc(nc1N)C PZWYDZMWPANLMB-UHFFFAOYSA-N 72290;39662 InChI=1S/C14H19N4O/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17)/q+1 C21111 CPD-13586 cpd23944 MNXM115851 1-(4-hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium 1-(4-hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium C14H18N3O2 259 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OCCc1ccc[n+](c1C)Cc1cnc([nH]c1=O)C PINBHFPAOLBYDE-UHFFFAOYSA-O 57975 InChI=1S/C14H17N3O2/c1-10-12(5-7-18)4-3-6-17(10)9-13-8-15-11(2)16-14(13)19/h3-4,6,8,18H,5,7,9H2,1-2H3/p+1 C21112 CPD-13587 cpd23945 MNXM511872 ethyl sulfate ethyl sulfate C2H5O4S 126 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCOS(=O)(=O)[O-] HMDB31233 InChI=1S/C2H6O4S/c1-2-6-7(3,4)5/h2H2,1H3,(H,3,4,5)/CRV:7.6 CPD-13588 cpd23946 MNXM681345 sec-butylmercury sec-butylmercury C4H9Hg 258 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[CH]([Hg])C InChI=1S/C4H9.Hg/c1-3-4-2;/h3H,4H2,1-2H3;/q;+1/CRV:3.3; CPD-13589 cpd23947 MNXM94790 deferoxamine deferoxamine C25H49N6O8 560 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]CCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)C)O)O)O UBQYURCVBFRUQT-UHFFFAOYSA-O HMDB14884 4356;84700 InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)/p+1 C06940 CPD-3764 cpd23948 MNXM38047 5-bromo-4-chloro-3-indoxyl phosphate 5-bromo-4-chloro-3-indoxyl phosphate C8H4BrClNO3P 310 ModelSEED -2 1 0 null 0 10000000 10000000 null null null Brc1ccc2c(c1Cl)c(c[nH]2)P(=O)([O-])[O-] LCMKIZCKYWDNNH-UHFFFAOYSA-L InChI=1S/C8H6BrClNO3P/c9-4-1-2-5-7(8(4)10)6(3-11-5)15(12,13)14/h1-3,11H,(H2,12,13,14)/p-2 CPD-13593 cpd23949 MNXM66255 p-toluidine p-toluidine C7H9N 107 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1ccc(cc1)N RZXMPPFPUUCRFN-UHFFFAOYSA-N 37825 InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3 CPD-13594 cpd23950 MNXM153385 cetyltrimethylammonium cetyltrimethylammonium C19H42N 284 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC[N+](C)(C)C RLGQACBPNDBWTB-UHFFFAOYSA-N 39561 InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1 CPD-13595 cpd23951 MNXM176972 1,2-dihydroxy-3,5-benzenedisulfonate 1,2-dihydroxy-3,5-benzenedisulfonate C6H4O8S2 270 ModelSEED -2 1 0 null 0 10000000 10000000 null null null Oc1cc(cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-] InChI=1S/C6H6O8S2/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14/h1-2,7-8H,(H,9,10,11)(H,12,13,14)/CRV:15.6,16.6 cpd23952 MNXM48086 cyclobrassinin cyclobrassinin C11H10N2S2 234 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSC1=NCc2c(S1)[nH]c1c2cccc1 MVMVWNMQGBYIDM-UHFFFAOYSA-N HMDB33352 InChI=1S/C11H10N2S2/c1-14-11-12-6-8-7-4-2-3-5-9(7)13-10(8)15-11/h2-5,13H,6H2,1H3 CPD-13599 cpd23953 MNXM33023 1-beta-D-glucopyranosylbrassinin 1-beta-D-glucopyranosylbrassinin C16H19N2O6S2 400 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](On2cc(c3c2cccc3)CNC(=S)[S-])[C@@H]([C@H]([C@@H]1O)O)O DEXHPNDGURCKFA-QMIVOQANSA-M InChI=1S/C16H20N2O6S2/c19-7-11-12(20)13(21)14(22)15(23-11)24-18-6-8(5-17-16(25)26)9-3-1-2-4-10(9)18/h1-4,6,11-15,19-22H,5,7H2,(H2,17,25,26)/p-1/t11-,12-,13+,14-,15+/m1/s1 CPD-13601 cpd23954 MNXM491941 beta-D-glucosaminyl-(1->4)-beta-D-glucosamine-6-phosphate beta-D-glucosaminyl-(1->4)-beta-D-glucosamine-6-phosphate C12H25N2O12P 420 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[CH]2[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]([C@H]2O)[NH3+])O)[C@@H]([C@H]([C@@H]1O)O)[NH3+] IVRBEBQPYZRPLG-YGDFVYMXSA-N InChI=1S/C12H25N2O12P/c13-5-9(18)10(4(24-11(5)19)2-23-27(20,21)22)26-12-6(14)8(17)7(16)3(1-15)25-12/h3-12,15-19H,1-2,13-14H2,(H2,20,21,22)/t3-,4-,5-,6-,7-,8-,9-,10?,11-,12+/m1/s1 cpd23955 MNXM173974 (E)-S-(1-butenyl) cysteine S-oxide (E)-S-(1-butenyl) cysteine S-oxide C7H13NO3S 191 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([NH3+])CS(=O)/C=C/CC SNXJMSVHWSIWAN-ONEGZZNKSA-N InChI=1S/C7H13NO3S/c1-2-3-4-12(11)5-6(8)7(9)10/h3-4,6H,2,5,8H2,1H3,(H,9,10)/b4-3+ cpd23956 MNXM9606 1-butenesulfenate 1-butenesulfenate C4H8OS 104 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC/C=C/SO NGMITSIERXESJI-ONEGZZNKSA-N InChI=1S/C4H8OS/c1-2-3-4-6-5/h3-5H,2H2,1H3/b4-3+ CPD-13605 cpd23957 MNXM174248 (Z)-butanethiol-S-oxide (Z)-butanethiol-S-oxide C4H8OS 104 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCC=S=O InChI=1S/C4H8OS/c1-2-3-4-6-5/h4H,2-3H2,1H3/q-1/CRV:5-1,6.3 cpd23958 MNXM14540 2-amino-1-hydroxyicosan-3-one 2-amino-1-hydroxyicosan-3-one C20H42NO2 327 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)[C@H](CO)[NH3+] FVOLNXKBISLPQY-IBGZPJMESA-O 65073;65118 InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h19,22H,2-18,21H2,1H3/p+1/t19-/m0/s1 CPD-13610 cpd23959 MNXM21816 1,3-eicosanediol, 2-amino- 1,3-eicosanediol, 2-amino- C20H44NO2 329 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCC[C@H]([C@H](CO)[NH3+])O UFMHYBVQZSPWSS-VQTJNVASSA-O 64887;64905 InChI=1S/C20H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h19-20,22-23H,2-18,21H2,1H3/p+1/t19-,20+/m0/s1 CPD-13611 cpd23960 MNXM18955 L-threo-DHS L-threo-DHS C18H40NO2 301 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCC[C@@H]([C@H](CO)[NH3+])O OTKJDMGTUTTYMP-QZTJIDSGSA-O InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/p+1/t17-,18-/m1/s1 CPD-18488 cpd23961 MNXM19337 methylbutenol methylbutenol C5H10O 86 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC(O)(C)C HNVRRHSXBLFLIG-UHFFFAOYSA-N HMDB33854 132752 InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3 C21402 CPD-13614 cpd23962 MNXM7995 1-deoxypentalenate 1-deoxypentalenate C15H21O2 234 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C1=C[CH]2C3([CH]1CC[C@H]3C)CC(C2)(C)C DCFDRCCHOOORSB-DSKWVYQCSA-M 68650;68832 InChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/p-1/t9-,10-,12+,15-/m1/s1 C20404 CPD-13618 cpd23963 MNXM20345 PA 132 PA 132 C15H15O5 276 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC1=CC23[CH]([C@@H]1C)C=C([C@@H]2COC(=O)C13CO1)C(=O)[O-] NUPNVWUYFVEAIT-UJJBCWTCSA-M 70790;70816 InChI=1S/C15H16O5/c1-7-4-14-10(8(7)2)3-9(12(16)17)11(14)5-19-13(18)15(14)6-20-15/h3-4,8,10-11H,5-6H2,1-2H3,(H,16,17)/p-1/t8-,10-,11+,14-,15-/m1/s1 C20407 CPD-13619 cpd23964 MNXM9677 11beta-hydroxy-1-deoxypentalenate 11beta-hydroxy-1-deoxypentalenate C15H21O3 250 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@@H]1C[C@@H]2[C@@]3([C@@H]1C)CC(C[C@H]3C=C2C(=O)[O-])(C)C IZHNAGBQRXWHMT-QLLAZOAUSA-M 70779;70796 InChI=1S/C15H22O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11-12,16H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9-,11+,12-,15-/m1/s1 C20403 CPD-13620 cpd23965 MNXM12598 pentalenolactone D pentalenolactone D C15H19O4 264 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1OC[C@@H]2[C@@]3([C@@H]1C)CC(C[CH]3C=C2C(=O)[O-])(C)C MRLXXQBBRNRWDA-LIEMUPCESA-M 70787;70805 InChI=1S/C15H20O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,16,17)/p-1/t8-,9-,11+,15-/m1/s1 C20399 CPD-13621 cpd23966 MNXM12600 pentalenolactone F pentalenolactone F C15H17O5 278 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C1=C[CH]2C3([C@H]1COC(=O)[C@@]13CO1)CC(C2)(C)C UUDKOVSZNMZKND-BDAURDKOSA-M 70789;70809 InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/p-1/t8-,10+,14-,15-/m1/s1 C20397 CPD-13622 cpd23967 MNXM12449 neopentalenolactone D neopentalenolactone D C15H19O4 264 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1O[C@@H](C)[C@]23[C@@H](C1)C(=C[CH]3CC(C2)(C)C)C(=O)[O-] ZMLAXRVFMBEJIF-GCTGHDABSA-M 70859;70866 InChI=1S/C15H20O4/c1-8-15-7-14(2,3)6-9(15)4-10(13(17)18)11(15)5-12(16)19-8/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9+,11-,15+/m0/s1 C20402 CPD-13623 cpd23968 MNXM12451 neopentalenolactone F neopentalenolactone F C15H17O5 278 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1C[C@H]2C(=C[CH]3[C@]2([C@]2(O1)CO2)CC(C3)(C)C)C(=O)[O-] YWHKSSBMSXJUIW-RCVHVDPASA-M InChI=1S/C15H18O5/c1-13(2)5-8-3-9(12(17)18)10-4-11(16)20-15(7-19-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,17,18)/p-1/t8?,10-,14+,15+/m0/s1 CPD-13624 cpd23969 MNXM7994 1-deoxy-11-oxopentalenate 1-deoxy-11-oxopentalenate C15H19O3 248 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1C[C@@H]2[C@@]3([C@@H]1C)CC(C[C@H]3C=C2C(=O)[O-])(C)C QNHNMKVZFMGGJB-LIEMUPCESA-M 70780;70797 InChI=1S/C15H20O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9-,11+,15-/m1/s1 C20400 CPD-13625 cpd23970 MNXM10484 [4-(5,5-dimethylcyclohex-1-en-1-yl)-cyclohex-1-en-1-yl] methanol [4-(5,5-dimethylcyclohex-1-en-1-yl)-cyclohex-1-en-1-yl] methanol C15H24O 220 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC1=CC[CH](CC1)C1=CCCC(C1)(C)C TWLSWZMXZCBDMX-UHFFFAOYSA-N InChI=1S/C15H24O/c1-15(2)9-3-4-14(10-15)13-7-5-12(11-16)6-8-13/h4-5,13,16H,3,6-11H2,1-2H3 CPD-13626 cpd23971 MNXM10158 4-(5,5-dimethylcyclohex-1-en-1-yl)cyclohex-1-ene-1-carbaldehyde 4-(5,5-dimethylcyclohex-1-en-1-yl)cyclohex-1-ene-1-carbaldehyde C15H22O 218 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CC1=CC[CH](CC1)C1=CCCC(C1)(C)C FITVEUXUZLYLPG-UHFFFAOYSA-N InChI=1S/C15H22O/c1-15(2)9-3-4-14(10-15)13-7-5-12(11-16)6-8-13/h4-5,11,13H,3,6-10H2,1-2H3 CPD-13627 cpd23972 MNXM12599 pentalenolactone E pentalenolactone E C15H17O4 262 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C1=C[CH]2[C@@]3([C@H]1COC(=O)C3=C)CC(C2)(C)C VDWJABPVVAYLBS-BPYAMOTFSA-M 70788;70807 InChI=1S/C15H18O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,9,11H,1,5-7H2,2-3H3,(H,16,17)/p-1/t9-,11+,15-/m1/s1 C20398 CPD-13632 cpd23973 MNXM6142 9,10-epoxy-12-cis-octadecenoate 9,10-epoxy-12-cis-octadecenoate C18H31O3 296 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C[CH]1O[CH]1CCCCCCCC(=O)[O-] FBUKMFOXMZRGRB-YFHOEESVSA-M HMDB04701 34494;84023;86022 InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/p-1/b10-7- C14825 C14825 CPD-13636 cpd23974 MNXM468338 12,13-epoxy-9-cis-octadecenoate 12,13-epoxy-9-cis-octadecenoate C18H31O3 296 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCC[CH]1O[CH]1C/C=C/CCCCCCCC(=O)[O-] CCPPLLJZDQAOHD-DHZHZOJOSA-M InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/p-1/b11-8+ cpd23975 MNXM12450 neopentalenolactone E neopentalenolactone E C15H17O4 262 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1OC(=C)[C@]23[C@@H](C1)C(=C[CH]3CC(C2)(C)C)C(=O)[O-] NMQMLYMVPLMPSU-BRIYQRAZSA-M InChI=1S/C15H18O4/c1-8-15-7-14(2,3)6-9(15)4-10(13(17)18)11(15)5-12(16)19-8/h4,9,11H,1,5-7H2,2-3H3,(H,17,18)/p-1/t9?,11-,15+/m0/s1 CPD-13638 cpd23976 MNXM64397 neopentalenolactone neopentalenolactone C15H15O5 276 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1C[C@H]2C(=C[CH]3[C@]2([C@]2(O1)CO2)C=C([CH]3C)C)C(=O)[O-] GHVCEFNVHLESTB-WHLHOXALSA-M InChI=1S/C15H16O5/c1-7-5-14-10(8(7)2)3-9(13(17)18)11(14)4-12(16)20-15(14)6-19-15/h3,5,8,10-11H,4,6H2,1-2H3,(H,17,18)/p-1/t8?,10?,11-,14+,15+/m0/s1 CPD-13639 cpd23977 MNXM12322 L-N-delta-acetylornithine L-N-delta-acetylornithine C7H14N2O3 174 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)NCCC[C@@H](C(=O)[O-])[NH3+] SRXKAYJJGAAOBP-LURJTMIESA-N 44673 InChI=1S/C7H14N2O3/c1-5(10)9-4-2-3-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 CPD-13644 cpd23978 MNXM723512 6-dehydrogingerdione 6-dehydrogingerdione C17H22O4 290 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCC(=O)CC(=O)/C=C/c1ccc(c(c1)OC)O FZWNRFAUDBWSKY-QNQPVOBRSA-N InChI=1S/C17H22O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h7-12,19-20H,3-6H2,1-2H3/b9-7+,15-12- CPD-13645 cpd23979 MNXM39483 9-OH-18:2-10t,12c 9-OH-18:2-10t,12c C18H31O3 296 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C=C\[CH](CCCCCCCC(=O)[O-])O NPDSHTNEKLQQIJ-ZJHFMPGASA-M HMDB04670;HMDB10223;HMDB62652 133820;34496;68946;72651;77852 InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b8-6-,14-11+ C14767 CPD-13649;CPD-8204 cpd23980 MNXM78283 prosolanapyrone I prosolanapyrone I C18H24O3 288 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C/C=C/CCCC/C=C/c1cc(OC)c(c(=O)o1)C HABKBTVBKICYGZ-YAPKZDNLSA-N 38236 InChI=1S/C18H24O3/c1-4-5-6-7-8-9-10-11-12-13-16-14-17(20-3)15(2)18(19)21-16/h4-7,12-14H,8-11H2,1-3H3/b5-4+,7-6+,13-12+ CPD-13653 cpd23981 MNXM82407 solanapyrone E solanapyrone E C18H24O4 304 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(oc(=O)c1CO)[CH]1[CH](C)C=C[CH]2[CH]1CCCC2 YJHFAFJKTXEFDR-SFDCBXKLSA-N 38235;38241 InChI=1S/C18H24O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-9,11-13,17,19H,3-6,10H2,1-2H3/t11-,12+,13+,17+/m0/s1 solanapyrone-B;solanapyrone-E cpd23982 MNXM82406 solanapyrone D solanapyrone D C18H22O4 302 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(oc(=O)c1C=O)[C@@H]1[C@H](C)C=C[C@H]2[C@H]1CCCC2 AWQLNKJBXASXDU-IPJQOSJUSA-N 38240 InChI=1S/C18H22O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-13,17H,3-6H2,1-2H3/t11-,12+,13-,17-/m1/s1 CPD-13660 cpd23983 MNXM9514 (S)-pyrethrolone (S)-pyrethrolone C11H14O2 178 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C/C=C\CC1=C(C)[C@H](CC1=O)O IVGYSSJKFLEVIX-LWTINBJPSA-N 39111 InChI=1S/C11H14O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h3-5,10,12H,1,6-7H2,2H3/b5-4-/t10-/m0/s1 CPD-13661 cpd23984 MNXM19537 N,N''-diacetylchitotriose N,N''-diacetylchitotriose C22H40N3O15 585 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C DATDAAORWUFBHE-SVVYTZHESA-O InChI=1S/C22H39N3O15/c1-6(29)24-12-17(34)19(9(4-27)36-20(12)35)39-21-11(23)15(32)18(10(5-28)38-21)40-22-13(25-7(2)30)16(33)14(31)8(3-26)37-22/h8-22,26-28,31-35H,3-5,23H2,1-2H3,(H,24,29)(H,25,30)/p+1/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+/m1/s1 CPD-13664 cpd23985 MNXM14644 30-hydroxy-beta-amyrin 30-hydroxy-beta-amyrin C30H50O2 442 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@]1(C)CC[C@]2([CH](C1)C1=CC[CH]3[C@@]([C@@]1(CC2)C)(C)CC[CH]1[C@]3(C)CC[C@@H](C1(C)C)O)C OYONPFUYHNGECE-CQYSPVIFSA-N InChI=1S/C30H50O2/c1-25(2)22-10-13-30(7)23(28(22,5)12-11-24(25)32)9-8-20-21-18-26(3,19-31)14-15-27(21,4)16-17-29(20,30)6/h8,21-24,31-32H,9-19H2,1-7H3/t21?,22?,23?,24-,26-,27+,28-,29+,30+/m0/s1 CPD-13668 cpd23986 MNXM13976 11alpha,30-dihydroxy-beta-amyrin 11alpha,30-dihydroxy-beta-amyrin C30H50O3 458 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@]1(C)CC[C@]2([CH](C1)C1=C[C@@H](O)[CH]3[C@@]([C@@]1(CC2)C)(C)CC[CH]1[C@]3(C)CC[C@@H](C1(C)C)O)C LOBOMSGBFMNHBJ-AQJOBQINSA-N InChI=1S/C30H50O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,20-24,31-33H,8-15,17-18H2,1-7H3/t20?,21-,22?,23+,24?,26+,27-,28+,29-,30-/m1/s1 CPD-13669 cpd23987 MNXM36824 30-hydroxy-11-oxo-beta-amyrin 30-hydroxy-11-oxo-beta-amyrin C30H48O3 456 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@]1(C)CC[C@]2([CH](C1)C1=CC(=O)[CH]3[C@@]([C@@]1(CC2)C)(C)CC[CH]1[C@]3(C)CC[C@@H](C1(C)C)O)C JCGXIYQLRYPHDG-DQOTWGJISA-N 71576 InChI=1S/C30H48O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,20,22-24,31,33H,8-15,17-18H2,1-7H3/t20-,22-,23-,24+,26-,27+,28-,29+,30+/m0/s1 C20510 CPD-13670 cpd23988 MNXM589106 phaeophytin b phaeophytin b C55H70N4O6 881 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)C1=C2C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\c6c(c(C1=O)c2[nH]6)C)/C(=C5C=O)CC)/C(=C4C)C=C)/[C@H]([C@@H]3CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)C InChI=1S/C55H69N4O6/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40H,1,13-24,26H2,2-11H3/q-1/b34-25+,42-27-,43-27-,44-28-,45-29-,46-28-,47-29-,52-50-/t32-,33-,36+,40+/m1/s1/CRV:51-1 cpd23989 MNXM9928 3 beta-hydroxy-7,12-diketocholanate 3 beta-hydroxy-7,12-diketocholanate C24H35O5 404 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@]2([C@@H](C1)CC(=O)[C@@H]1[C@@H]2CC(=O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)[O-])C)C)C MAFJMPFLJJCSTB-LQAULRPMSA-M InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15?,16-,17+,18+,22+,23+,24-/m1/s1 CPD-13677 cpd23990 MNXM16678 cholest-dien-3-one cholest-dien-3-one C27H42O 382 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)C)C AARSTNLEOKIRTL-GYKMGIIDSA-N InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h13,15,17-19,22-25H,6-12,14,16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 CPD-13679 cpd23991 MNXM9864 2-naphthol glucoside 2-naphthol glucoside C16H18O6 306 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2ccc3c(c2)cccc3)[C@@H]([C@H]([C@@H]1O)O)O MWHKPYATGMFFPI-IBEHDNSVSA-N 90258 InChI=1S/C16H18O6/c17-8-12-13(18)14(19)15(20)16(22-12)21-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-20H,8H2/t12-,13-,14+,15-,16-/m1/s1 CPD-13683 cpd23992 MNXM2990 cholest-5-en-3-one cholest-5-en-3-one C27H44O 384 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(=O)C2)C)C GGCLNOIGPMGLDB-GYKMGIIDSA-N 63906 InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,22-25H,6-8,10-17H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 CPD-13684 cpd23993 MNXM14299 2-naphthol 6'-O-malonylglucoside 2-naphthol 6'-O-malonylglucoside C19H19O9 392 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)cccc3)[C@@H]([C@H]([C@@H]1O)O)O AUARYYUGYYPPDD-LQDZTQBFSA-M InChI=1S/C19H20O9/c20-14(21)8-15(22)26-9-13-16(23)17(24)18(25)19(28-13)27-12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13,16-19,23-25H,8-9H2,(H,20,21)/p-1/t13-,16-,17+,18-,19-/m1/s1 CPD-13685 cpd23994 MNXM9631 1-naphthol glucoside 1-naphthol glucoside C16H18O6 306 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cccc3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O CVAOQMBKGUKOIZ-IBEHDNSVSA-N InChI=1S/C16H18O6/c17-8-12-13(18)14(19)15(20)16(22-12)21-11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-20H,8H2/t12-,13-,14+,15-,16-/m1/s1 CPD-13686 cpd23995 MNXM13911 1-naphthol 6'-O-malonylglucoside 1-naphthol 6'-O-malonylglucoside C19H19O9 392 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cccc3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O QNRFNDGWEROWPJ-LQDZTQBFSA-M InChI=1S/C19H20O9/c20-14(21)8-15(22)26-9-13-16(23)17(24)18(25)19(28-13)27-12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13,16-19,23-25H,8-9H2,(H,20,21)/p-1/t13-,16-,17+,18-,19-/m1/s1 CPD-13687 cpd23996 MNXM14775 4-methylumbelliferone 6'-O-malonylglucoside 4-methylumbelliferone 6'-O-malonylglucoside C19H19O11 424 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@@H]([C@H]([C@@H]1O)O)O AYSIYQZBMZTTTC-DCCCRPSOSA-M InChI=1S/C19H20O11/c1-8-4-15(23)29-11-5-9(2-3-10(8)11)28-19-18(26)17(25)16(24)12(30-19)7-27-14(22)6-13(20)21/h2-5,12,16-19,24-26H,6-7H2,1H3,(H,20,21)/p-1/t12-,16-,17+,18-,19-/m1/s1 CPD-13688 cpd23997 MNXM100992 3-oxocholest-4-en-26-oate 3-oxocholest-4-en-26-oate C27H39O3 412 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC[C@@H](C(=O)[O-])C)C)C)C PSXQJZDFWDKBIP-KMPPVSSLSA-M 71541;71560;78358;78686 InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/p-1/t17-,18+,21+,22-,23+,24+,26+,27-/m1/s1 C21076 CPD-13689 cpd23998 MNXM484502 3-oxocholest-4-en-26-oyl-CoA 3-oxocholest-4-en-26-oyl-CoA C48H72N7O18P3S 1163 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CC([C@H](C(=O)NCCC(=O)NCCSC(=O)[C@H](CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)C)O)(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])C QHTNQHCVKNUPEI-OTVFJGRSSA-J 78359;79273 InChI=1S/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-4/t27-,28?,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1 cpd23999 MNXM8126 3-oxocholest-4,24-dien-26-oyl-CoA 3-oxocholest-4,24-dien-26-oyl-CoA C48H70N7O18P3S 1161 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CC([C@H](C(=O)NCCC(=O)NCCSC(=O)/C(=C/CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)/C)O)(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])C GPXOWXUADRQDFI-HFKOAXHOSA-J 86414;87141 InChI=1S/C48H74N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h9,22,25-27,31-35,38-40,44,58-59H,7-8,10-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-4/b28-9+/t27-,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1 CPD-13692 cpd24000 MNXM9919 24-hydroxy-3-oxocholest-4-en-26-oyl-CoA 24-hydroxy-3-oxocholest-4-en-26-oyl-CoA C48H72N7O19P3S 1179 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CC([C@H](C(=O)NCCC(=O)NCCSC(=O)[CH]([CH](CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)O)C)O)(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])C LPAPCIXIEIQRQA-OQRFGCRRSA-J InChI=1S/C48H76N7O19P3S/c1-26(31-10-11-32-30-9-8-28-21-29(56)13-16-47(28,5)33(30)14-17-48(31,32)6)7-12-34(57)27(2)45(62)78-20-19-50-36(58)15-18-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-35-39(73-75(63,64)65)38(59)44(72-35)55-25-54-37-41(49)52-24-53-42(37)55/h21,24-27,30-35,38-40,44,57,59-60H,7-20,22-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4/t26-,27?,30+,31-,32+,33+,34?,35-,38-,39-,40+,44-,47+,48-/m1/s1 CPD-13694 cpd24001 MNXM8088 3,24-dioxocholest-4-en-26-oyl-CoA 3,24-dioxocholest-4-en-26-oyl-CoA C48H70N7O19P3S 1177 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CC([C@H](C(=O)NCCC(=O)NCCSC(=O)[CH](C(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)C)O)(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])C ZVFUUGBGZMBUAN-SIGSPYNCSA-J InChI=1S/C48H74N7O19P3S/c1-26(31-10-11-32-30-9-8-28-21-29(56)13-16-47(28,5)33(30)14-17-48(31,32)6)7-12-34(57)27(2)45(62)78-20-19-50-36(58)15-18-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-35-39(73-75(63,64)65)38(59)44(72-35)55-25-54-37-41(49)52-24-53-42(37)55/h21,24-27,30-33,35,38-40,44,59-60H,7-20,22-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4/t26-,27?,30+,31-,32+,33+,35?,38?,39?,40?,44?,47+,48-/m1/s1 CPD-13695 cpd24002 MNXM10109 3-oxochol-4-en-24-oyl-CoA 3-oxochol-4-en-24-oyl-CoA C45H66N7O18P3S 1121 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O VVQGMUPGBRZRFY-ABDXREKHSA-J 86412;87139 InChI=1S/C45H70N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h20,23-25,28-32,36-38,42,56-57H,6-19,21-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t25-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 CPD-13696 cpd24003 MNXM722941 3-oxochol-4,22-dien-24-oyl-CoA 3-oxochol-4,22-dien-24-oyl-CoA C45H64N7O18P3S 1119 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O KECDKXTVBMMQTC-FZQSAGNESA-J InChI=1S/C45H68N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h6,11,20,23-25,28-32,36-38,42,56-57H,7-10,12-19,21-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/b11-6+/t25-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 CPD-13697 cpd24004 MNXM9905 22-hydroxy-3-oxochol-4-en-24-oyl-CoA 22-hydroxy-3-oxochol-4-en-24-oyl-CoA C45H66N7O19P3S 1137 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)C[CH]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O PWKWOPLMMQRHSP-FILDTDSGSA-J InChI=1S/C45H70N7O19P3S/c1-24(28-8-9-29-27-7-6-25-18-26(53)10-13-44(25,4)30(27)11-14-45(28,29)5)31(54)19-34(56)75-17-16-47-33(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-32-37(70-72(60,61)62)36(57)42(69-32)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-32,36-38,42,54,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,27-,28+,29-,30-,31?,32+,36+,37+,38-,42+,44-,45+/m0/s1 CPD-13698 cpd24005 MNXM9940 3,22-dioxochol-4-en-24-oyl-CoA 3,22-dioxochol-4-en-24-oyl-CoA C45H64N7O19P3S 1135 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)CC(=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O MUOUYOUSQGFFIP-GDRSPGQTSA-J 86014;86293 InChI=1S/C45H68N7O19P3S/c1-24(28-8-9-29-27-7-6-25-18-26(53)10-13-44(25,4)30(27)11-14-45(28,29)5)31(54)19-34(56)75-17-16-47-33(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-32-37(70-72(60,61)62)36(57)42(69-32)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-30,32,36-38,42,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,27-,28+,29-,30-,32+,36+,37+,38-,42+,44-,45+/m0/s1 CPD-13699 cpd24006 MNXM6835 3-one-23,24-bisnorchol-4-en-22-yl-CoA 3-one-23,24-bisnorchol-4-en-22-yl-CoA C43H62N7O18P3S 1093 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O CJJBDUCNUMWUJX-ZKTJOKCMSA-J 83792;86015;84616 InChI=1S/C43H66N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h18,21-23,26-30,33-35,39,53-54H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/t23-,26-,27+,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1 CPD-13700 cpd24007 MNXM10481 9alpha-hydroxy-4-androstene-3,17-dione 9alpha-hydroxy-4-androstene-3,17-dione C19H26O3 302 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@]2(O)CC[C@]2([C@H]1CCC2=O)C)C SNMVJSSWZSJOGL-PLOWYNNNSA-N 85549 InChI=1S/C19H26O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h11,14-15,22H,3-10H2,1-2H3/t14-,15-,17-,18-,19+/m0/s1 CPD-13706 cpd24008 MNXM38428 5alpha-testosterone 5alpha-testosterone null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-13707 cpd24009 MNXM511567 DMSeP-amine DMSeP-amine C5H15NSe 167 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [NH3+]CCC[Se](C)C InChI=1S/C5H14NSe/c1-7(2)5-3-4-6/h3-6H2,1-2H3/q+1/CRV:7+1 cpd24010 MNXM10004 3-dimethylselenopropionaldehyde 3-dimethylselenopropionaldehyde C5H11OSe 166 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=CCC[Se](C)C InChI=1S/C5H11OSe/c1-7(2)5-3-4-6/h4H,3,5H2,1-2H3/q+1/CRV:7+1 CPD-13720 cpd24011 MNXM159574 peroxydisulfate peroxydisulfate O8S2 194 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)OOS(=O)(=O)[O-] JRKICGRDRMAZLK-UHFFFAOYSA-L HMDB59920 29267;29268 InChI=1S/H2O8S2/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2 CPD-13724;CPD-8916 cpd24012 MNXM20009 O-[-2-acetamido-3-O-(D-1-carboxyethyl)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-D-glucose O-[-2-acetamido-3-O-(D-1-carboxyethyl)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-D-glucose C19H31N2O13 496 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[CH]([C@@H]([C@H]2O)NC(=O)C)O)[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)[O-])C)NC(=O)C SJKBAJLKHOPUHW-NNRGKNABSA-M InChI=1S/C19H32N2O13/c1-6(17(28)29)31-16-12(21-8(3)25)19(33-9(4-22)13(16)26)34-15-10(5-23)32-18(30)11(14(15)27)20-7(2)24/h6,9-16,18-19,22-23,26-27,30H,4-5H2,1-3H3,(H,20,24)(H,21,25)(H,28,29)/p-1/t6-,9-,10-,11-,12-,13-,14-,15-,16-,18?,19+/m1/s1 CPD-13725 cpd24013 MNXM156081 2-phenylchroman 2-phenylchroman C15H14O 210 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc(cc1)[CH]1CCc2c(O1)cccc2 QOLIPNRNLBQTAU-UHFFFAOYSA-N 38691;24039;36097 InChI=1S/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2 CPD-13729 cpd24014 MNXM14798 4-alpha-D-nigerosylglucose 4-alpha-D-nigerosylglucose C18H32O16 504 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[CH]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O ODDPRQJTYDIWJU-XSWYGTBLSA-N InChI=1S/C18H32O16/c19-1-4-7(22)9(24)12(27)17(31-4)34-15-8(23)5(2-20)32-18(13(15)28)33-14-6(3-21)30-16(29)11(26)10(14)25/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15+,16?,17-,18-/m1/s1 CPD-13732 cpd24015 MNXM53298 ferriheme a ferriheme a C49H54FeN4O6 854 ModelSEED 3 1 0 null 0 10000000 10000000 null null null C=Cc1c(C)c2n3c1C=c1c(C)c(c4=CC5=[N+]6[Fe]3(n14)[N+]1=C(C(=C(C1=C2)[C@H](CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O)C)C=C6C(=C5CCC(=O)[O-])C=O)CCC(=O)[O-] HIXFOFPPNIASLP-ONCSLILDSA-L 36183;60532 InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+3/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-; CPD-13733 cpd24016 MNXM512049 ferroheme a ferroheme a C49H54FeN4O6 854 ModelSEED 2 1 0 null 0 10000000 10000000 null null null C=Cc1c(C)c2n3c1C=c1c(C)c(c4=CC5=[N+]6[Fe]3(n14)[N+]1=C(C(=C(C1=C2)[C@H](CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O)C)C=C6C(=C5CCC(=O)[O-])C=O)CCC(=O)[O-] CIGDBAAQSXAOKR-WBOXYGFLSA-N InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+6/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23?,42-26-,43-26?,44-24?,45-25?; cpd24017 MNXM14613 3-one-23,24-bisnorchol-4-en-22-oate 3-one-23,24-bisnorchol-4-en-22-oate C22H31O3 344 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](C(=O)[O-])C)C)C QETBTXOVEBTJQH-WAMTXRNCSA-M 83776;83777 InChI=1S/C22H32O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h12-13,16-19H,4-11H2,1-3H3,(H,24,25)/p-1/t13-,16-,17+,18-,19-,21-,22+/m0/s1 CPD-13737 cpd24018 MNXM36737 1,4-BNC 1,4-BNC C22H29O3 342 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](C(=O)[O-])C)C)C OZESBBVMFLIODA-WAMTXRNCSA-M 85551;85911 InChI=1S/C22H30O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h8,10,12-13,16-19H,4-7,9,11H2,1-3H3,(H,24,25)/p-1/t13-,16-,17+,18-,19-,21-,22+/m0/s1 CPD-13738 cpd24019 MNXM10074 1,4-BNC-CoA 1,4-BNC-CoA C43H60N7O18P3S 1091 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O NNUYEQLFHWCXPC-ZKTJOKCMSA-J 83793;84617 InChI=1S/C43H64N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h10,13,18,21-23,26-30,33-35,39,53-54H,6-9,11-12,14-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/t23-,26-,27+,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1 CPD-13739 cpd24020 MNXM521760 Gal-1->2-(GlcUA-1->2)-Man-1->3-Gal Gal-1->2-(GlcUA-1->2)-Man-1->3-Gal C25H41O22 694 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[CH](C)O[C@@H]([C@@H]2O)CO)[C@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)CO)O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@H]1O)O)O ZVKRAWDJZPHEBN-UHFFFAOYSA-M InChI=1S/C25H42O22/c26-1-5-9(30)6(2-27)42-23(10(5)31)45-18-12(33)8(4-29)43-25(44-17-11(32)7(3-28)41-22(40)16(17)37)20(18)47-24-15(36)13(34)14(35)19(46-24)21(38)39/h5-20,22-37,40H,1-4H2,(H,38,39)/p-1 cpd24021 MNXM15119 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-CoA 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-CoA C43H62N7O19P3S 1109 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@H]2CCC2=CC(=O)CC[C@]12C)O)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O BTANWBCJTFWTDB-ISEMAQJJSA-J 85548;85909 InChI=1S/C43H66N7O19P3S/c1-23(26-8-9-27-28-7-6-24-18-25(51)10-12-42(24,5)43(28,57)14-13-41(26,27)4)39(56)73-17-16-45-30(52)11-15-46-37(55)34(54)40(2,3)20-66-72(63,64)69-71(61,62)65-19-29-33(68-70(58,59)60)32(53)38(67-29)50-22-49-31-35(44)47-21-48-36(31)50/h18,21-23,26-29,32-34,38,53-54,57H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-4/t23-,26+,27-,28-,29+,32+,33+,34-,38+,41+,42-,43+/m0/s1 CPD-13742 cpd24022 MNXM15118 9alpha-hydroxy-1,4-BNC-CoA 9alpha-hydroxy-1,4-BNC-CoA C43H60N7O19P3S 1107 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)O)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O LADHGLGIICSZTL-ISEMAQJJSA-J 85547;85907 InChI=1S/C43H64N7O19P3S/c1-23(26-8-9-27-28-7-6-24-18-25(51)10-12-42(24,5)43(28,57)14-13-41(26,27)4)39(56)73-17-16-45-30(52)11-15-46-37(55)34(54)40(2,3)20-66-72(63,64)69-71(61,62)65-19-29-33(68-70(58,59)60)32(53)38(67-29)50-22-49-31-35(44)47-21-48-36(31)50/h10,12,18,21-23,26-29,32-34,38,53-54,57H,6-9,11,13-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-4/t23-,26+,27-,28-,29+,32+,33+,34-,38+,41+,42-,43+/m0/s1 CPD-13743 cpd24023 MNXM14614 3-one-9-hydroxy-23,24-bisnorchol-4-en-22-oate 3-one-9-hydroxy-23,24-bisnorchol-4-en-22-oate C22H31O4 360 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@]2(O)CC[C@]2([C@H]1CC[C@@H]2[C@@H](C(=O)[O-])C)C)C JHVIIDLZSOMCBJ-MPITXTFFSA-M 85550;85910 InChI=1S/C22H32O4/c1-13(19(24)25)16-6-7-17-18-5-4-14-12-15(23)8-9-21(14,3)22(18,26)11-10-20(16,17)2/h12-13,16-18,26H,4-11H2,1-3H3,(H,24,25)/p-1/t13-,16+,17-,18-,20+,21-,22+/m0/s1 CPD-13744 cpd24024 MNXM722992 mannobiose mannobiose C12H22O11 342 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](O)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O GUBGYTABKSRVRQ-KWCWEWCRSA-N HMDB29933 25164;28085;43994;6687;62357 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9+,10-,11?,12+/m1/s1 C01728;C20861 CPD-13746;CPD-13935;CPD-16553 cpd24025 MNXM164257 3-oxo-23,24-bisnorchol-4,17(20)-dien-22-oyl-CoA 3-oxo-23,24-bisnorchol-4,17(20)-dien-22-oyl-CoA C43H60N7O18P3S 1091 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)/C(=C/1\CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)/C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O UCGYLLKGKGOQIG-WHXJPRLZSA-J InChI=1S/C43H64N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h18,21-22,26,28-30,33-35,39,53-54H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/b27-23+/t26-,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1 CPD-13751 cpd24026 MNXM484489 3-oxo-23,24-bisnorchol-4-en-17-ol-22-oyl-CoA 3-oxo-23,24-bisnorchol-4-en-17-ol-22-oyl-CoA C43H62N7O19P3S 1109 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)[C@H]([C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O UDFHRLPTSACVPG-ZRXZWEGBSA-J InChI=1S/C43H66N7O19P3S/c1-23(43(57)14-10-28-26-7-6-24-18-25(51)8-12-41(24,4)27(26)9-13-42(28,43)5)39(56)73-17-16-45-30(52)11-15-46-37(55)34(54)40(2,3)20-66-72(63,64)69-71(61,62)65-19-29-33(68-70(58,59)60)32(53)38(67-29)50-22-49-31-35(44)47-21-48-36(31)50/h18,21-23,26-29,32-34,38,53-54,57H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-4/t23?,26-,27+,28+,29-,32-,33-,34+,38-,41+,42+,43?/m1/s1 cpd24027 MNXM9983 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoyl-CoA 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoyl-CoA C34H48N7O19P3S 987 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)CC[C@@H]1C(=O)CC[C@]2([C@H]1CCC2=O)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O IWNWMTZIJPUDPV-MDQHZGBLSA-J 78357;79246 InChI=1S/C34H52N7O19P3S/c1-33(2,28(47)31(48)37-11-9-23(44)36-12-13-64-24(45)7-4-18-19-5-6-22(43)34(19,3)10-8-20(18)42)15-57-63(54,55)60-62(52,53)56-14-21-27(59-61(49,50)51)26(46)32(58-21)41-17-40-25-29(35)38-16-39-30(25)41/h16-19,21,26-28,32,46-47H,4-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/p-4/t18-,19-,21+,26+,27+,28-,32+,34-/m0/s1 C20838 CPD-13754 cpd24028 MNXM10313 5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoyl-CoA 5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoyl-CoA C34H50N7O19P3S 989 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)CC[C@@H]1[C@H](O)CC[C@]2([C@H]1CCC2=O)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O AKNIQSRWPADUMX-ODLRQIBISA-J 83738;84601 InChI=1S/C34H54N7O19P3S/c1-33(2,28(47)31(48)37-11-9-23(44)36-12-13-64-24(45)7-4-18-19-5-6-22(43)34(19,3)10-8-20(18)42)15-57-63(54,55)60-62(52,53)56-14-21-27(59-61(49,50)51)26(46)32(58-21)41-17-40-25-29(35)38-16-39-30(25)41/h16-21,26-28,32,42,46-47H,4-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/p-4/t18-,19-,20+,21+,26+,27+,28-,32+,34-/m0/s1 CPD-13755 cpd24029 MNXM9404 (2E)-3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]prop-2-enoyl-CoA (2E)-3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]prop-2-enoyl-CoA C34H48N7O19P3S 987 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)/C=C/[C@@H]1[C@H](O)CC[C@]2([C@H]1CCC2=O)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O MHYJAWUBQZNCMM-OQKZBKOQSA-J InChI=1S/C34H52N7O19P3S/c1-33(2,28(47)31(48)37-11-9-23(44)36-12-13-64-24(45)7-4-18-19-5-6-22(43)34(19,3)10-8-20(18)42)15-57-63(54,55)60-62(52,53)56-14-21-27(59-61(49,50)51)26(46)32(58-21)41-17-40-25-29(35)38-16-39-30(25)41/h4,7,16-21,26-28,32,42,46-47H,5-6,8-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/p-4/b7-4+/t18-,19-,20+,21+,26+,27+,28-,32+,34-/m0/s1 CPD-13756 cpd24030 MNXM9981 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]-3-hydroxypropanoyl-CoA 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]-3-hydroxypropanoyl-CoA C34H50N7O20P3S 1005 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)C[CH]([C@@H]1[C@H](O)CC[C@]2([C@H]1CCC2=O)C)O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O GXYIOJONRQGUCV-SWBALSFASA-J InChI=1S/C34H54N7O20P3S/c1-33(2,28(48)31(49)37-9-7-22(45)36-10-11-65-23(46)12-19(43)24-17-4-5-21(44)34(17,3)8-6-18(24)42)14-58-64(55,56)61-63(53,54)57-13-20-27(60-62(50,51)52)26(47)32(59-20)41-16-40-25-29(35)38-15-39-30(25)41/h15-20,24,26-28,32,42-43,47-48H,4-14H2,1-3H3,(H,36,45)(H,37,49)(H,53,54)(H,55,56)(H2,35,38,39)(H2,50,51,52)/p-4/t17-,18+,19?,20+,24-,26+,27+,28-,32+,34-/m0/s1 CPD-13757 cpd24031 MNXM9982 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]-3-oxopropanoyl-CoA 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]-3-oxopropanoyl-CoA C34H48N7O20P3S 1003 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)CC(=O)[C@@H]1[C@H](O)CC[C@]2([C@H]1CCC2=O)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O OGAHROYMEOBORV-XONGILKKSA-J InChI=1S/C34H52N7O20P3S/c1-33(2,28(48)31(49)37-9-7-22(45)36-10-11-65-23(46)12-19(43)24-17-4-5-21(44)34(17,3)8-6-18(24)42)14-58-64(55,56)61-63(53,54)57-13-20-27(60-62(50,51)52)26(47)32(59-20)41-16-40-25-29(35)38-15-39-30(25)41/h15-18,20,24,26-28,32,42,47-48H,4-14H2,1-3H3,(H,36,45)(H,37,49)(H,53,54)(H,55,56)(H2,35,38,39)(H2,50,51,52)/p-4/t17-,18+,20+,24-,26+,27+,28-,32+,34-/m0/s1 CPD-13758 cpd24032 MNXM14507 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-indene-4-carboxylate 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-indene-4-carboxylate C11H15O4 212 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@@H]1CC[C@]2([C@H]([C@@H]1C(=O)[O-])CCC2=O)C SGOHPGDCWYIGSZ-NJANEAIBSA-M InChI=1S/C11H16O4/c1-11-5-4-7(12)9(10(14)15)6(11)2-3-8(11)13/h6-7,9,12H,2-5H2,1H3,(H,14,15)/p-1/t6-,7+,9-,11-/m0/s1 CPD-13759 cpd24033 MNXM38139 5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate 5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate C13H19O4 240 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H]1[C@H](O)CC[C@]2([C@H]1CCC2=O)C PTOAZNZPJAHUEF-XHSYRHOGSA-M 83736;84579 InChI=1S/C13H20O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-10,14H,2-7H2,1H3,(H,16,17)/p-1/t8-,9-,10+,13-/m0/s1 CPD-13761 cpd24034 MNXM165311 (7S,8S,9Z,12Z)-7,8-dihydroxy-9,12-octadecadienoate (7S,8S,9Z,12Z)-7,8-dihydroxy-9,12-octadecadienoate C18H31O4 312 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\[C@H]([C@H](CCCCCC(=O)[O-])O)O NMONGVDUESEHOK-IFNSTYGGSA-M InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h6-7,10,13,16-17,19-20H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/p-1/b7-6-,13-10-/t16-,17+/m1/s1 CPD-13766 cpd24035 MNXM6010 (9R,10E,12Z)-9-hydroperoxy-10,12-octadecadienoate (9R,10E,12Z)-9-hydroperoxy-10,12-octadecadienoate C18H31O4 312 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C=C\[C@@H](CCCCCCCC(=O)[O-])OO JGUNZIWGNMQSBM-WXUVIADPSA-M 63323;63331 InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b8-6-,14-11+/t17-/m0/s1 CPD-13768 cpd24036 MNXM511566 DMSeP DMSeP C5H10O2Se 181 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[Se](CCC(=O)[O-])C InChI=1S/C5H10O2Se/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3/CRV:7-1,8+1 cpd24037 MNXM13763 (S)-2-phenyloxirane (S)-2-phenyloxirane C8H8O 120 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O1C[C@@H]1c1ccccc1 AWMVMTVKBNGEAK-MRVPVSSYSA-N 51014 InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1 C20782 CPD-13773 cpd24038 MNXM3266 dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucopyranose dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucopyranose C16H26N3O13P2 531 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H](C1)[NH3+])O MXOBHOLDACULIR-YIQYKESKSA-M 10502;28375;23535;29718;63262 InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-1/t8-,9+,10+,11-,12-,13-,15-/m1/s1 C11910 CPD-13775 cpd24039 MNXM5143 dTDP-3-oxo-3,4,6-trideoxy-alpha-D-glucopyranose dTDP-3-oxo-3,4,6-trideoxy-alpha-D-glucopyranose C16H22N2O14P2 530 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C[C@@H]1CC(=O)[C@H]([C@H](O1)OP(=O)(OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O)[O-])[O-])O RZMOCWAVIGQAOB-DIRLFQLBSA-L 27645;10503;76280 InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-14(7)22)12-4-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)10(20)3-8(2)29-15/h5,8-9,11-13,15,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9+,11-,12-,13-,15-/m1/s1 C11909 CPD-13777 cpd24040 MNXM89484 3-dimethylamino-3,4,6-trideoxy-alpha-D-glucopyranose 3-dimethylamino-3,4,6-trideoxy-alpha-D-glucopyranose C8H18NO3 175 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[C@H]1O[C@H](O)[C@@H]([C@H](C1)[NH+](C)C)O ZOYWWAGVGBSJDL-CWKFCGSDSA-O InChI=1S/C8H17NO3/c1-5-4-6(9(2)3)7(10)8(11)12-5/h5-8,10-11H,4H2,1-3H3/p+1/t5-,6+,7-,8+/m1/s1 CPD-13780 cpd24041 MNXM2224 dTDP-3-amino-3,6-dideoxy-alpha-D-glucopyranose dTDP-3-amino-3,6-dideoxy-alpha-D-glucopyranose C16H26N3O14P2 547 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)[NH3+])O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O KVYJLJOGNUNRJK-HALQBZCBSA-M 63264;63265 InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-1/t7-,8+,9-,10-,11+,12-,13-,15-/m1/s1 C11925 CPD-13781 cpd24042 MNXM169472 (-)-caryolan-1-ol (-)-caryolan-1-ol C15H26O 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@@]12CCC[C@@](C2)(O)[C@@H]2[C@@H](CC1)C(C2)(C)C FUQAYSQLAOJBBC-PAPYEOQZSA-N InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3/t11-,12+,14+,15-/m1/s1 cpd24043 MNXM525864 GGMeSeCys GGMeSeCys C9H15N2O5Se 311 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C[Se]C FQAWNEKTCNOEFV-UHFFFAOYSA-M InChI=1S/C9H16N2O5Se/c1-17-4-6(9(15)16)11-8(14)5(10)2-3-7(12)13/h5-6H,2-4,10H2,1H3,(H,11,14)(H,12,13)(H,15,16)/p-1 cpd24044 MNXM14791 4-O-methyl-alpha-D-glucuronate 4-O-methyl-alpha-D-glucuronate C7H11O7 208 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1C(=O)[O-])O WGLLPAPKWFDHHV-RLZVPWTLSA-M InChI=1S/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2-5,7-9,12H,1H3,(H,10,11)/p-1/t2-,3-,4+,5+,7-/m1/s1 CPD-13789 cpd24045 MNXM8121 3-oxo-24-ethyl-cholest-5-ene 3-oxo-24-ethyl-cholest-5-ene C29H48O 412 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(=O)C2)C KYOFIJXMVNQYFC-XJZKHKOHSA-N InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,24-27H,7-9,11-18H2,1-6H3/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1 CPD-13793 cpd24046 MNXM103173 3-oxo-24-ethyl-cholest-4-ene 3-oxo-24-ethyl-cholest-4-ene C29H48O 412 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C RUVUHIUYGJBLGI-XJZKHKOHSA-N HMDB33934 68105 InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h18-21,24-27H,7-17H2,1-6H3/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1 CPD-13794 cpd24047 MNXM10079 3-oxo-24-ethyl-26-hydroxy-cholest-4-ene 3-oxo-24-ethyl-26-hydroxy-cholest-4-ene C29H48O2 428 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]([C@@H](CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)CC)C DZCPQGCMXCDBKV-XXIXIULKSA-N InChI=1S/C29H48O2/c1-6-21(20(3)18-30)8-7-19(2)25-11-12-26-24-10-9-22-17-23(31)13-15-28(22,4)27(24)14-16-29(25,26)5/h17,19-21,24-27,30H,6-16,18H2,1-5H3/t19-,20?,21-,24+,25-,26+,27+,28+,29-/m1/s1 CPD-13796 cpd24048 MNXM10080 3-oxo-24-ethyl-cholest-4,24-dien-26-oyl-CoA 3-oxo-24-ethyl-cholest-4,24-dien-26-oyl-CoA C50H76N7O18P3S 1191 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CC/C(=C(\C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)/C)/CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C PTJMONZEUWNOPJ-WOVFJFBUSA-J InChI=1S/C50H80N7O18P3S/c1-8-30(10-9-28(2)34-13-14-35-33-12-11-31-23-32(58)15-18-49(31,6)36(33)16-19-50(34,35)7)29(3)47(63)79-22-21-52-38(59)17-20-53-45(62)42(61)48(4,5)25-72-78(69,70)75-77(67,68)71-24-37-41(74-76(64,65)66)40(60)46(73-37)57-27-56-39-43(51)54-26-55-44(39)57/h23,26-28,33-37,40-42,46-47,60-61,63H,8-22,24-25H2,1-7H3,(H,52,59)(H,53,62)(H,67,68)(H,69,70)(H2,51,54,55)(H2,64,65,66)/p-4/b30-29-/t28-,33+,34-,35+,36+,37-,40-,41-,42+,46-,47?,49+,50-/m1/s1 CPD-13797 cpd24049 MNXM10078 3-oxo-24-ethyl-26-al-cholest-4-ene 3-oxo-24-ethyl-26-al-cholest-4-ene C29H46O2 426 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[CH]([C@@H](CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)CC)C XHNGAOGTEZRMPZ-XXIXIULKSA-N InChI=1S/C29H46O2/c1-6-21(20(3)18-30)8-7-19(2)25-11-12-26-24-10-9-22-17-23(31)13-15-28(22,4)27(24)14-16-29(25,26)5/h17-21,24-27H,6-16H2,1-5H3/t19-,20?,21-,24+,25-,26+,27+,28+,29-/m1/s1 CPD-13798 cpd24050 MNXM10077 3-oxo-24-(isopropanoyl)-cholest-4,24-dien-26-oyl-CoA 3-oxo-24-(isopropanoyl)-cholest-4,24-dien-26-oyl-CoA C51H75N7O20P3S 1235 ModelSEED -5 1 0 null 0 10000000 10000000 null null null O=C(CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)NCCSC(=O)/C(=C(\[CH](C(=O)[O-])C)/CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)/C JZKDMSLGEDHUBG-ZPYVZNHFSA-I InChI=1S/C51H80N7O20P3S/c1-27(34-12-13-35-33-11-9-30-22-31(59)14-17-50(30,6)36(33)15-18-51(34,35)7)8-10-32(28(2)47(64)65)29(3)48(66)82-21-20-53-38(60)16-19-54-45(63)42(62)49(4,5)24-75-81(72,73)78-80(70,71)74-23-37-41(77-79(67,68)69)40(61)46(76-37)58-26-57-39-43(52)55-25-56-44(39)58/h22,25-28,33-37,40-42,46,48,61-62,66H,8-21,23-24H2,1-7H3,(H,53,60)(H,54,63)(H,64,65)(H,70,71)(H,72,73)(H2,52,55,56)(H2,67,68,69)/p-5/b32-29+/t27-,28?,33+,34-,35+,36+,37-,40-,41-,42+,46-,48?,50+,51-/m1/s1 CPD-13799 cpd24051 MNXM36742 3-oxo-24-hydroxy-24-(isopropanoate)-cholest-4-en-26-oyl-CoA 3-oxo-24-hydroxy-24-(isopropanoate)-cholest-4-en-26-oyl-CoA C51H77N7O21P3S 1253 ModelSEED -5 1 0 null 0 10000000 10000000 null null null O=C(CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)NCCS[CH]([CH](C([CH](C(=O)[O-])C)(CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)O)C)O ZULIPPXPISBOEA-IQZGCCDXSA-I InChI=1S/C51H82N7O21P3S/c1-27(33-10-11-34-32-9-8-30-22-31(59)13-16-49(30,6)35(32)14-17-50(33,34)7)12-18-51(67,28(2)46(64)65)29(3)47(66)83-21-20-53-37(60)15-19-54-44(63)41(62)48(4,5)24-76-82(73,74)79-81(71,72)75-23-36-40(78-80(68,69)70)39(61)45(77-36)58-26-57-38-42(52)55-25-56-43(38)58/h22,25-29,32-36,39-41,45,47,61-62,66-67H,8-21,23-24H2,1-7H3,(H,53,60)(H,54,63)(H,64,65)(H,71,72)(H,73,74)(H2,52,55,56)(H2,68,69,70)/p-5/t27-,28?,29?,32+,33-,34+,35+,36-,39-,40-,41+,45-,47?,49+,50-,51?/m1/s1 CPD-13800 cpd24052 MNXM9941 3,24-dioxo-cholest-4-en-26-oate 3,24-dioxo-cholest-4-en-26-oate C27H39O4 428 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)[CH](C(=O)[O-])C)C)C)C IMPAUPKKYVCXJW-RYAOGEKOSA-M InChI=1S/C27H40O4/c1-16(5-10-24(29)17(2)25(30)31)21-8-9-22-20-7-6-18-15-19(28)11-13-26(18,3)23(20)12-14-27(21,22)4/h15-17,20-23H,5-14H2,1-4H3,(H,30,31)/p-1/t16-,17+,20+,21-,22+,23+,26+,27-/m1/s1 CPD-13801 cpd24053 MNXM10082 3-oxo-24-ethyl-cholest-4-en-26-oyl-CoA 3-oxo-24-ethyl-cholest-4-en-26-oyl-CoA C50H78N7O18P3S 1193 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CC[C@@H]([CH](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C WPZHCRGXGDZBRK-OICGIJLJSA-J InChI=1S/C50H82N7O18P3S/c1-8-30(10-9-28(2)34-13-14-35-33-12-11-31-23-32(58)15-18-49(31,6)36(33)16-19-50(34,35)7)29(3)47(63)79-22-21-52-38(59)17-20-53-45(62)42(61)48(4,5)25-72-78(69,70)75-77(67,68)71-24-37-41(74-76(64,65)66)40(60)46(73-37)57-27-56-39-43(51)54-26-55-44(39)57/h23,26-30,33-37,40-42,46-47,60-61,63H,8-22,24-25H2,1-7H3,(H,52,59)(H,53,62)(H,67,68)(H,69,70)(H2,51,54,55)(H2,64,65,66)/p-4/t28-,29?,30?,33+,34-,35+,36+,37-,40-,41-,42+,46-,47?,49+,50-/m1/s1 CPD-13802 cpd24054 MNXM10081 3-oxo-24-ethyl-cholest-4-en-26-oate 3-oxo-24-ethyl-cholest-4-en-26-oate C29H45O3 442 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC[C@@H]([CH](C(=O)[O-])C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C UAGBGBGSEJZUGT-QOBXYLSWSA-M InChI=1S/C29H46O3/c1-6-20(19(3)27(31)32)8-7-18(2)24-11-12-25-23-10-9-21-17-22(30)13-15-28(21,4)26(23)14-16-29(24,25)5/h17-20,23-26H,6-16H2,1-5H3,(H,31,32)/p-1/t18-,19?,20-,23+,24-,25+,26+,28+,29-/m1/s1 CPD-13803 cpd24055 MNXM3260 (2R)-4-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside (2R)-4-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside C14H17NO9 343 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[CH]2Oc3ccccc3N(C2=O)O)[C@@H]([C@H]([C@@H]1O)O)O OUSLYTBGQGKTME-TWTZXXGESA-N 63670 InChI=1S/C14H17NO9/c16-5-8-9(17)10(18)11(19)13(23-8)24-14-12(20)15(21)6-3-1-2-4-7(6)22-14/h1-4,8-11,13-14,16-19,21H,5H2/t8-,9-,10+,11-,13+,14-/m1/s1 CPD-13811 cpd24056 MNXM2738 (2R)-4,7-dihydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside (2R)-4,7-dihydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside C14H17NO10 359 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](O[CH]2Oc3cc(O)ccc3N(C2=O)O)[C@@H]([C@H]([C@@H]1O)O)O YCPMEKOJGFYFJJ-TWTZXXGESA-N 63671 InChI=1S/C14H17NO10/c16-4-8-9(18)10(19)11(20)13(24-8)25-14-12(21)15(22)6-2-1-5(17)3-7(6)23-14/h1-3,8-11,13-14,16-20,22H,4H2/t8-,9-,10+,11-,13+,14-/m1/s1 CPD-13812 cpd24057 MNXM56398 hexahydroindanone-coA hexahydroindanone-coA C34H50N7O18P3S 973 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCCC2=O)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O WRTBDTIZMYZJHR-NRCRYIKMSA-J InChI=1S/C34H54N7O18P3S/c1-18(19-7-8-20-21(42)6-5-10-34(19,20)4)32(47)63-13-12-36-23(43)9-11-37-30(46)27(45)33(2,3)15-56-62(53,54)59-61(51,52)55-14-22-26(58-60(48,49)50)25(44)31(57-22)41-17-40-24-28(35)38-16-39-29(24)41/h16-20,22,25-27,31,44-45H,5-15H2,1-4H3,(H,36,43)(H,37,46)(H,51,52)(H,53,54)(H2,35,38,39)(H2,48,49,50)/p-4/t18-,19+,20-,22+,25+,26+,27-,31+,34+/m0/s1 CPD-13817 cpd24058 MNXM16881 CPD-13838 CPD-13838 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O*)[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]2OC(=O)C)O)O[C@@H]2O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]2O)O)O*)O)OC(=O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)OC(=O)C[CH](O)C)O)O)O)O CPD-13838 cpd24059 MNXM16882 CPD-13840 CPD-13840 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O*)[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]2OC(=O)C)O)O[C@@H]2O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]2O)O)O*)O)OC(=O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H]2COC(O[C@H]2[C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)OC(=O)C[CH](O)C)O)(C)C(=O)[O-])O)O CPD-13840 cpd24060 MNXM48569 3-dimethylamino-3,6-dideoxy-alpha-D-glucopyranose 3-dimethylamino-3,6-dideoxy-alpha-D-glucopyranose C8H18NO4 191 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[NH+]([C@H]1[C@H](O)[C@@H](C)O[CH]([C@@H]1O)O)C DIOQKPOBSJVSJS-ZTVVOAFPSA-O InChI=1S/C8H17NO4/c1-4-6(10)5(9(2)3)7(11)8(12)13-4/h4-8,10-12H,1-3H3/p+1/t4-,5+,6-,7-,8?/m1/s1 CPD-13844 cpd24061 MNXM90757 UDP-4-amino-4,6-dideoxy-alpha-D-N-acetyl-D-glucosamine UDP-4-amino-4,6-dideoxy-alpha-D-N-acetyl-D-glucosamine C17H27N4O15P2 590 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)[NH3+])C)OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-] FUUMLYWEEZBCQR-UINYWEPJSA-M 63273;67180;63277;67133 InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-1/t6-,8-,10-,11-,12-,13+,14-,15-,16-/m1/s1 C04630 CPD-13846 cpd24062 MNXM90308 UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-4-hexulose UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-4-hexulose C17H25N3O16P2 591 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@H]1[C@H](O[C@@H](C(=O)[C@@H]1O)C)OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-] XBILTLYIKDPORV-HZUXRPHDSA-L 62375;62420 InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-2/t6-,8-,10-,12-,13-,14-,15-,16-/m1/s1 C04613 CPD-13847 cpd24063 MNXM507019 CPD-13848 CPD-13848 C17H25N3O16P2 591 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@H]1[C@H](O[C@H]([C@@H]([C@@H]1O)O)C)OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-] INJACODUUNZJCO-TUTUYBBVSA-L InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-2/t6-,8+,10+,11-,12+,13+,14+,15+,16+/m0/s1 cpd24064 MNXM9835 2-hydroxy-dATP 2-hydroxy-dATP C10H13N5O13P3 507 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])n1cnc2c1[nH]c(=O)nc2N UOACBPRDWRDEHJ-KVQBGUIXSA-J HMDB59593 2395822 63208;63209;77897 InChI=1S/C10H16N5O13P3/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/p-4/t4-,5+,6+/m0/s1 C19969 CPD-13851 cpd24065 MNXM683483 tetracosahexanoate tetracosahexanoate C24H35O2 356 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)[O-] HPSWUFMMLKGKDS-DNKOKRCQSA-M InChI=1S/C24H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h12-23H,2-11H2,1H3,(H,25,26)/p-1/b13-12+,15-14+,17-16+,19-18+,21-20+,23-22+ cpd24066 MNXM61590 methacrylate methacrylate C4H5O2 86 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=C)C(=O)[O-] CERQOIWHTDAKMF-UHFFFAOYSA-M 25218;25219 InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)/p-1 CPD-13859 cpd24067 MNXM89537 delta-cadinol delta-cadinol C15H26O 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC([C@H]1CC=C([CH]2[CH]1CC(C)(O)CC2)C)C ISOIDIYKQYJGMC-AUXXQLBISA-N InChI=1S/C15H26O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)9-14(12)13/h5,10,12-14,16H,6-9H2,1-4H3/t12-,13?,14?,15?/m1/s1 CPD-13861 cpd24068 MNXM88935 viridiflorol viridiflorol C15H26O 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@@H]1CC[C@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CC[C@]2(C)O AYXPYQRXGNDJFU-IMNVLQEYSA-N InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12-,13-,15+/m1/s1 CPD-13864 cpd24069 MNXM4582 (+)-isopimara-8,15-diene (+)-isopimara-8,15-diene C20H32 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C[C@@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCCC1(C)C XDSYKASBVOZOAG-LFGUQSLTSA-N 50061;29454;63708 InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19-,20+/m1/s1 C11877 CPD-13869;CPD-4753 cpd24070 MNXM59898 lepidozene lepidozene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CCCC(=C[C@H]2[C@@H](CC1)C2(C)C)C VPDZRSSKICPUEY-NSCYOEICSA-N InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6+,12-10-/t13-,14+/m1/s1 CPD-13871 cpd24071 MNXM81931 sesquisabinene A sesquisabinene A C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC[C@@H]([C@@]12CCC(=C)[C@H]2C1)C)C DYUSFBWNOCHOFP-RRFJBIMHSA-N InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14+,15+/m0/s1 CPD-13872 cpd24072 MNXM81932 sesquisabinene B sesquisabinene B C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC[C@H]([C@@]12CCC(=C)[C@H]2C1)C)C DYUSFBWNOCHOFP-RBSFLKMASA-N InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14-,15-/m1/s1 CPD-13873 cpd24073 MNXM52364 epishionone epishionone C30H50O 426 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC[C@]1(C)CC[C@]2([C@@](C1)(C)CC[C@@]1([C@@H]2CC[C@]2([C@H]1CCC(=O)[C@H]2C)C)C)C)C HXPXUNQUXCHJLL-FGJWSUPPSA-N InChI=1S/C30H50O/c1-21(2)10-9-14-26(4)16-19-30(8)25-13-15-28(6)22(3)23(31)11-12-24(28)29(25,7)18-17-27(30,5)20-26/h10,22,24-25H,9,11-20H2,1-8H3/t22-,24-,25+,26-,27+,28-,29+,30-/m1/s1 CPD-13878 cpd24074 MNXM36307 3-acetamido-3,6-dideoxy-alpha-D-galactopyranose 3-acetamido-3,6-dideoxy-alpha-D-galactopyranose C8H15NO5 205 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@H]1[C@@H](O)[C@@H](C)O[C@@H]([C@@H]1O)O RYBXQOZDCIIAKT-MMQOHUQSSA-N InChI=1S/C8H15NO5/c1-3-6(11)5(9-4(2)10)7(12)8(13)14-3/h3,5-8,11-13H,1-2H3,(H,9,10)/t3-,5+,6+,7-,8+/m1/s1 CPD-13886 cpd24075 MNXM723416 3-oxocholest-4-en-26-ol 3-oxocholest-4-en-26-ol C27H44O2 400 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H](CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)C CXUORUGFOXGJNY-XVENTEFESA-N 63640;84727 InChI=1S/C27H44O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h16,18-19,22-25,28H,5-15,17H2,1-4H3/t18?,19-,22+,23-,24+,25+,26+,27-/m1/s1 cpd24076 MNXM484282 3-oxocholest-4-en-26-al 3-oxocholest-4-en-26-al C27H42O2 398 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[C@H](CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)C BGGFPZPRXRJKGG-XVENTEFESA-N 83746 InChI=1S/C27H42O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h16-19,22-25H,5-15H2,1-4H3/t18?,19-,22+,23-,24+,25+,26+,27-/m1/s1 cpd24077 MNXM37242 2-(4-oxaldehydoylphenoxy)acetic acid 2-(4-oxaldehydoylphenoxy)acetic acid C10H7O5 208 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=CC(=O)c1ccc(cc1)OCC(=O)[O-] GUKBSZIPEVVOGO-UHFFFAOYSA-M InChI=1S/C10H8O5/c11-5-9(12)7-1-3-8(4-2-7)15-6-10(13)14/h1-5H,6H2,(H,13,14)/p-1 CPD-13890 cpd24078 MNXM527959 lincomycin A lincomycin A C18H35N2O6S 406 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCC[C@H]1C[NH+]([CH](C1)C(=O)N[C@@H]([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)O)[C@H](O)C)C OJMMVQQUTAEWLP-KIDUDLJLSA-O HMDB15564 6472 InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/p+1/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 C06812 CPD-13893 cpd24079 MNXM10239 4-propyl-L-proline 4-propyl-L-proline C8H15NO2 157 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC[CH]1C[NH2+][CH](C1)C(=O)[O-] DQHUOKOFSXEEAW-UHFFFAOYSA-N InChI=1S/C8H15NO2/c1-2-3-6-4-7(8(10)11)9-5-6/h6-7,9H,2-5H2,1H3,(H,10,11) CPD-13894 cpd24080 MNXM19351 methylthiolincosamide methylthiolincosamide C9H20NO5S 253 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CS[C@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)[CH]([CH](O)C)[NH3+] AEEIMWYSDWZKAT-CAAMARSGSA-O InChI=1S/C9H19NO5S/c1-3(11)4(10)8-6(13)5(12)7(14)9(15-8)16-2/h3-9,11-14H,10H2,1-2H3/p+1/t3?,4?,5-,6+,7+,8+,9+/m0/s1 CPD-13896 cpd24081 MNXM12390 N-demethyllincomycin N-demethyllincomycin C17H33N2O6S 392 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCC[C@H]1C[NH2+][CH](C1)C(=O)N[C@@H]([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)O)[C@H](O)C DKHKYHYYYGYWHY-WIWPPQIXSA-O InChI=1S/C17H32N2O6S/c1-4-5-9-6-10(18-7-9)16(24)19-11(8(2)20)15-13(22)12(21)14(23)17(25-15)26-3/h8-15,17-18,20-23H,4-7H2,1-3H3,(H,19,24)/p+1/t8-,9-,10?,11-,12+,13-,14-,15-,17-/m1/s1 CPD-13897 cpd24082 MNXM60149 lincomycin B lincomycin B C17H33N2O6S 392 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[C@H]1C[NH+]([CH](C1)C(=O)N[C@@H]([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)O)[C@H](O)C)C DZSDDKNXMARQMJ-WIWPPQIXSA-O InChI=1S/C17H32N2O6S/c1-5-9-6-10(19(3)7-9)16(24)18-11(8(2)20)15-13(22)12(21)14(23)17(25-15)26-4/h8-15,17,20-23H,5-7H2,1-4H3,(H,18,24)/p+1/t8-,9-,10?,11-,12+,13-,14-,15-,17-/m1/s1 CPD-13899 cpd24083 MNXM9428 (4Z)-4-[(2E)-3-carboxylato-3-hydroxyprop-2-en-1-ylidene]-3,4-dihydro-2H-pyrrole-2-carboxylate (4Z)-4-[(2E)-3-carboxylato-3-hydroxyprop-2-en-1-ylidene]-3,4-dihydro-2H-pyrrole-2-carboxylate C9H7NO5 211 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(C(=O)[O-])/C=C\[CH]1C=N[CH](C1)C(=O)[O-] QUZOMBZXQSSZPK-HRRFYUOKSA-L InChI=1S/C9H9NO5/c11-7(9(14)15)2-1-5-3-6(8(12)13)10-4-5/h1-2,4,6,11H,3H2,(H,12,13)(H,14,15)/p-2/b5-1-,7-2+ CPD-13900 cpd24084 MNXM10160 4-(3-carboxy-3-oxo-propenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate 4-(3-carboxy-3-oxo-propenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate C9H8NO5 211 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(C(=O)[O-])/C=C\C1=C[NH+][CH](C1)C(=O)[O-] AYBUENGBNNZJHB-UPHRSURJSA-M InChI=1S/C9H9NO5/c11-7(9(14)15)2-1-5-3-6(8(12)13)10-4-5/h1-2,4,6,10H,3H2,(H,12,13)(H,14,15)/p-1/b2-1- CPD-13901 cpd24085 MNXM19482 muscaflavin muscaflavin C9H7NO5 211 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=CC1=CC=C(N[CH](C1)C(=O)[O-])C(=O)[O-] SRDYVCBFNUJKKW-UHFFFAOYSA-M InChI=1S/C9H9NO5/c11-4-5-1-2-6(8(12)13)10-7(3-5)9(14)15/h1-2,4,7,10H,3H2,(H,12,13)(H,14,15)/p-1 CPD-13904 cpd24086 MNXM10123 1,2,3,6-tetradehydro-propylproline 1,2,3,6-tetradehydro-propylproline C7H9NO2 139 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]1C=C(C[NH2+]1)C=C NWTNTOJHVFLUPZ-UHFFFAOYSA-N InChI=1S/C7H9NO2/c1-2-5-3-6(7(9)10)8-4-5/h2-3,6,8H,1,4H2,(H,9,10) CPD-13906 cpd24087 MNXM7266 dehydroascorbate (bicyclic form) dehydroascorbate (bicyclic form) C6H8O7 192 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CO[C@]2([C@@H]1OC(=O)C2(O)O)O QPPOKIPSRPKDEM-VPGXFDHMSA-N InChI=1S/C6H8O7/c7-2-1-12-6(11)3(2)13-4(8)5(6,9)10/h2-3,7,9-11H,1H2/t2-,3+,6-/m0/s1 CPD-13907 cpd24088 MNXM11221 3,4-cyclic oxalyl theronolactone 3,4-cyclic oxalyl theronolactone C6H5O7 190 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]([CH]1COC(=O)C(=O)O1)O FTDFTFXOJYXVTH-UHFFFAOYSA-M InChI=1S/C6H6O7/c7-3(4(8)9)2-1-12-5(10)6(11)13-2/h2-3,7H,1H2,(H,8,9)/p-1 CPD-13910 cpd24089 MNXM10231 4-O-oxalyl-L-threonate 4-O-oxalyl-L-threonate C6H6O8 208 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[CH]([CH](COC(=O)C(=O)[O-])O)C(=O)[O-] ABFIJCKNMGMYAX-UHFFFAOYSA-L InChI=1S/C6H8O8/c7-2(3(8)4(9)10)1-14-6(13)5(11)12/h2-3,7-8H,1H2,(H,9,10)(H,11,12)/p-2 CPD-13911 cpd24090 MNXM14212 2-carboxy-L-threo-pentonate 2-carboxy-L-threo-pentonate C6H8O8 210 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[CH]([CH](C(C(=O)[O-])(C(=O)[O-])O)O)O CQIRJDZGDXTXKF-UHFFFAOYSA-L InChI=1S/C6H10O8/c7-1-2(8)3(9)6(14,4(10)11)5(12)13/h2-3,7-9,14H,1H2,(H,10,11)(H,12,13)/p-2 CPD-13912 cpd24091 MNXM9798 2-carboxy-L-xylonolactone 2-carboxy-L-xylonolactone C6H7O7 192 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C1(O)[CH](O)[CH](OC1=O)CO ZNJUNWARRIXWAA-UHFFFAOYSA-M InChI=1S/C6H8O7/c7-1-2-3(8)6(12,4(9)10)5(11)13-2/h2-3,7-8,12H,1H2,(H,9,10)/p-1 CPD-13913 cpd24092 MNXM11222 2,3-cyclic oxalyl theronolactone 2,3-cyclic oxalyl theronolactone C6H5O7 190 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[CH]1OC(=O)C(=O)O[CH]1C(=O)[O-] NKBSFRFTBUHMJF-UHFFFAOYSA-M InChI=1S/C6H6O7/c7-1-2-3(4(8)9)13-6(11)5(10)12-2/h2-3,7H,1H2,(H,8,9)/p-1 CPD-13914 cpd24093 MNXM97700 a peptidoglycan with pentaglycine bridge a peptidoglycan with pentaglycine bridge null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Peptidoglycan-With-Pentaglycine-Bridges cpd24094 MNXM97689 a fragment of peptidoglycan with cleaved pentaglycine bridge a fragment of peptidoglycan with cleaved pentaglycine bridge null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Peptidoglycan-With-Cle-Pentagly-Bridges cpd24095 MNXM722992 alpha1,6-D mannobiose alpha1,6-D mannobiose null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H]([C@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O GUBGYTABKSRVRQ-KWCWEWCRSA-N HMDB29933 25164;28085;43994;6687;62357 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9+,10-,11?,12+/m1/s1 C01728;C20861 CPD-13746;CPD-13935;CPD-16553 cpd24096 MNXM55025 Glc3Man9GlcNAc2 Glc3Man9GlcNAc2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H]([C@@H]([C@@H]4O[C@H]4O[C@H](CO)[C@H]([C@@H]([C@@H]4O)O)O)O)O)[C@H]([C@@H]([C@@H]3O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O)O)O)O)O)O[C@H]([C@H]2O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]2[C@@H](CO)O[CH]([C@@H]([C@H]2O)NC(=O)C)O)[C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O)O)O 21180 CPD-13936 cpd24097 MNXM18071 Glc2Man9GlcNAc2 Glc2Man9GlcNAc2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H]([C@@H]([C@@H]4O[C@H]4O[C@H](CO)[C@H]([C@@H]([C@@H]4O)O)O)O)O)[C@H]([C@@H]([C@@H]3O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O)O)O)O)O)O[C@H]([C@H]2O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]2[C@@H](CO)O[CH]([C@@H]([C@H]2O)NC(=O)C)O)[C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O WOMWJXMMBBXOSE-RRGLVIGNSA-M InChI=1S/C81H136N2O67/c1-15(95)82-30-43(108)59(26(12-94)138-69(30)141-58-25(11-93)128-68(123)29(42(58)107)83-81(124)125)142-76-57(122)63(146-79-67(50(115)37(102)21(7-89)136-79)150-80-66(49(114)36(101)22(8-90)137-80)149-75-56(121)61(39(104)24(10-92)133-75)144-74-55(120)60(38(103)23(9-91)132-74)143-71-51(116)44(109)31(96)16(2-84)129-71)41(106)28(140-76)13-126-70-54(119)62(145-78-65(48(113)35(100)20(6-88)135-78)148-73-53(118)46(111)33(98)18(4-86)131-73)40(105)27(139-70)14-127-77-64(47(112)34(99)19(5-87)134-77)147-72-52(117)45(110)32(97)17(3-85)130-72/h16-80,83-94,96-123H,2-14H2,1H3,(H,82,95)(H,124,125)/p-1/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25?,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47+,48+,49?,50+,51-,52+,53+,54+,55-,56?,57+,58?,59?,60+,61?,62+,63+,64+,65+,66?,67?,68?,69?,70+,71-,72-,73-,74-,75-,76+,77+,78-,79-,80-/m1/s1 CPD-13937 cpd24098 MNXM14257 2-hydroxy-N-methyl-5-oxoproline 2-hydroxy-N-methyl-5-oxoproline C6H8NO4 159 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1CC[C@@](N1C)(O)C(=O)[O-] IGPPKFIAGCXMMN-ZCFIWIBFSA-M InChI=1S/C6H9NO4/c1-7-4(8)2-3-6(7,11)5(9)10/h11H,2-3H2,1H3,(H,9,10)/p-1/t6-/m1/s1 CPD-13939 cpd24099 MNXM38191 5-methoxybenzimidazolylcobamide 5-methoxybenzimidazolylcobamide C61H86CoN13O14P 1316 ModelSEED 3 1 0 null 0 10000000 10000000 null null null COc1ccc2c(c1)n1cn2[C@H]2O[C@@H]([C@H]([C@H]2O)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@]2(C3=C(C4=[N]5[Co]671[N]1=C(C=C5C([C@@H]4CCC(=O)N)(C)C)[C@H]([C@](C1=C(C1=[N]7[C@]([C@H](N36)[C@@H]2CC(=O)N)(C)[C@@]([C@@H]1CCC(=O)N)(C)CC(=O)N)C)(C)CC(=O)N)CCC(=O)N)C)C)CO BQYQPZPYEABPHC-CTXFXILDSA-N InChI=1S/C61H88N13O15P.Co/c1-29(88-90(84,85)89-52-40(27-75)87-56(51(52)83)74-28-69-38-21-32(86-10)11-15-39(38)74)26-68-48(82)19-20-58(6)36(22-45(65)79)55-61(9)60(8,25-47(67)81)35(14-18-44(64)78)50(73-61)31(3)54-59(7,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(4,5)34(13-17-43(63)77)49(71-41)30(2)53(58)72-55;/h11,15,21,23,28-29,33-36,40,51-52,55-56,75,83H,12-14,16-20,22,24-27H2,1-10H3,(H15,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);/q;+1/t29-,33-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59+,60+,61+;/m1./s1 CPD-13940 cpd24100 MNXM16883 CPD-13941 CPD-13941 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H]([CH]([C@H]4O)NC(=O)C)O)[C@H]([C@H]([CH]3O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O)O)O)O)[C@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([CH]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)NC(=O)C XCINGYKKJJFVEG-MKGYADJLSA-N InChI=1S/C46H78N2O36/c1-10(54)47-19-26(61)36(15(6-52)74-40(19)71)82-46-35(70)39(84-45-34(69)38(24(59)14(5-51)77-45)83-44-33(68)29(64)22(57)13(4-50)76-44)25(60)18(80-46)9-73-42-31(66)30(65)23(58)17(79-42)8-72-41-20(48-11(2)55)27(62)37(16(7-53)78-41)81-43-32(67)28(63)21(56)12(3-49)75-43/h12-46,49-53,56-71H,3-9H2,1-2H3,(H,47,54)(H,48,55)/t12-,13-,14-,15-,16-,17-,18-,19?,20-,21-,22-,23-,24-,25?,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36-,37?,38+,39+,40+,41+,42+,43+,44-,45-,46+/m1/s1 CPD-13941 cpd24101 MNXM14869 5-hydroxy-4-oxopentanoate 5-hydroxy-4-oxopentanoate C5H7O4 132 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCC(=O)CO HVCNSAJVIFXBHU-UHFFFAOYSA-M InChI=1S/C5H8O4/c6-3-4(7)1-2-5(8)9/h6H,1-3H2,(H,8,9)/p-1 CPD-13943 cpd24102 MNXM59273 3-(hydroxynitrosoamino)-L-alanine 3-(hydroxynitrosoamino)-L-alanine C3H7N3O4 149 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=NN(C[C@@H](C(=O)[O-])[NH3+])O MLFKVJCWGUZWNV-REOHCLBHSA-N InChI=1S/C3H7N3O4/c4-2(3(7)8)1-6(10)5-9/h2,10H,1,4H2,(H,7,8)/t2-/m0/s1 CPD-13944 cpd24103 MNXM59498 L-oleandrose L-oleandrose C7H14O4 162 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@H]1C[CH](O)O[C@H]([C@@H]1O)C DBDJCJKVEBFXHG-KQXJUZEQSA-N InChI=1S/C7H14O4/c1-4-7(9)5(10-2)3-6(8)11-4/h4-9H,3H2,1-2H3/t4-,5-,6?,7-/m0/s1 CPD-13948 cpd24104 MNXM8659 glucosyl-oleandomycin glucosyl-oleandomycin C41H72NO17 849 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O[CH]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[NH+](C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]2C)C)C)O)C)O[C@H]([C@@H]1O)C DGXXZLIJQKOLQC-GZFACOMDSA-O InChI=1S/C41H71NO17/c1-17-14-41(16-52-41)37(49)20(4)29(44)19(3)23(7)55-38(50)22(6)35(57-28-13-26(51-11)30(45)24(8)54-28)21(5)34(17)58-40-36(25(42(9)10)12-18(2)53-40)59-39-33(48)32(47)31(46)27(15-43)56-39/h17-36,39-40,43-48H,12-16H2,1-11H3/p+1/t17-,18+,19-,20+,21+,22+,23+,24-,25-,26-,27+,28-,29-,30-,31+,32-,33+,34-,35-,36+,39?,40-,41+/m0/s1 CPD-13949 cpd24105 MNXM45562 carbomycin carbomycin C42H68NO16 841 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=CC[C@H]1C[C@@H](C)C(=O)/C=C/[CH]2O[CH]2C[C@H](OC(=O)C[C@H]([C@H]([C@H]1O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)[NH+](C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)O)OC(=O)CC(C)C)OC)OC(=O)C)C FQVHOULQCKDUCY-GCXOOQFVSA-O InChI=1S/C42H67NO16/c1-21(2)16-32(47)57-40-25(6)53-34(20-42(40,8)50)58-37-24(5)54-41(36(49)35(37)43(9)10)59-38-27(14-15-44)17-22(3)28(46)12-13-29-30(56-29)18-23(4)52-33(48)19-31(39(38)51-11)55-26(7)45/h12-13,15,21-25,27,29-31,34-41,49-50H,14,16-20H2,1-11H3/p+1/b13-12+/t22-,23-,24-,25+,27+,29?,30?,31-,34+,35-,36-,37+,38+,39+,40+,41+,42-/m1/s1 CPD-13950 cpd24106 MNXM2520 dTDP-4-dehydro-2,6-dideoxy-beta-L-galactose dTDP-4-dehydro-2,6-dideoxy-beta-L-galactose C16H22N2O14P2 530 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@@H]1C[C@H](O)C(=O)[C@@H](O1)C)[O-])[O-])n1cc(C)c(=O)[nH]c1=O AONILRCSLAIOQE-DVWMECQTSA-L 29724 InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9-,10-,11+,12+,13+/m0/s1 C11927 CPD-13954 cpd24107 MNXM11454 dTDP-(2R,4S,6S)-4,6-dihydroxy-2,4-dimethyloxan-3-one dTDP-(2R,4S,6S)-4,6-dihydroxy-2,4-dimethyloxan-3-one C17H24N2O14P2 544 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@H](C)C(=O)[C@@](C1)(C)O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O JOZTVKXGCLUNKC-XXXNSVIPSA-L InChI=1S/C17H26N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-13,20,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-2/t9-,10+,11-,12-,13-,17+/m1/s1 CPD-13958 cpd24108 MNXM55653 granaticin B granaticin B C28H30O12 558 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1O[C@@H]2[C@H](C1)O[C@H](C1=C2C(=O)c2c(C1=O)c(O)c1c(c2O)[CH]2O[C@@H](C1(O)[CH](C2)O[CH]1CC[CH]([CH](O1)C)O)C)C HLNZYALGGXMQQC-WFDKWETCSA-N InChI=1S/C28H30O12/c1-8-11(29)4-5-16(37-8)39-14-6-12-18-22(28(14,35)10(3)38-12)26(34)20-19(24(18)32)25(33)21-17(23(20)31)9(2)36-13-7-15(30)40-27(13)21/h8-14,16,27,29,32,34-35H,4-7H2,1-3H3/t8?,9-,10+,11?,12?,13-,14?,16?,27+,28?/m0/s1 CPD-13961 cpd24109 MNXM48574 D-oliose D-oliose C6H12O4 148 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1C[C@@H](O)[C@H]([C@H](O1)C)O FDWRIIDFYSUTDP-ZXXMMSQZSA-N InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4-,5+,6+/m1/s1 CPD-13963 cpd24110 MNXM48570 D-mycarose D-mycarose C7H14O4 162 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1O[C@H](C)[C@H]([C@@](C1)(C)O)O YQLFLCVNXSPEKQ-UCROKIRRSA-N InChI=1S/C7H14O4/c1-4-6(9)7(2,10)3-5(8)11-4/h4-6,8-10H,3H2,1-2H3/t4-,5+,6-,7+/m1/s1 CPD-13964 cpd24111 MNXM722972 dTDP-(2R,4R,6S)-4,6-dihydroxy-2,4-dimethyloxan-3-one dTDP-(2R,4R,6S)-4,6-dihydroxy-2,4-dimethyloxan-3-one C17H24N2O14P2 544 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@H](C)C(=O)[C@](C1)(C)O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O JOZTVKXGCLUNKC-RMNYBWTPSA-L 81464 InChI=1S/C17H26N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-13,20,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-2/t9-,10+,11-,12-,13-,17-/m1/s1 C18035 CPD-13970 cpd24112 MNXM48812 3-Amino-2,3,6-trideoxy-L-lyxo-hexose 3-Amino-2,3,6-trideoxy-L-lyxo-hexose C6H14NO3 147 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@H]([NH3+])[C@@H]([C@@H](O1)C)O WPJRFCZKZXBUNI-HCWXCVPCSA-O 32539 InChI=1S/C6H13NO3/c1-4(9)6(10)5(7)2-3-8/h3-6,9-10H,2,7H2,1H3/p+1/t4-,5-,6+/m0/s1 CPD-13971 cpd24113 MNXM30998 (2S,6S)-6-hydroxy-2-methyl-3-oxo-2,6-dihydropyran-4-olate (2S,6S)-6-hydroxy-2-methyl-3-oxo-2,6-dihydropyran-4-olate C16H20N2O14P2 528 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[CH]1COP(=O)(OP(=O)(O[C@@H]1CC(=O)C(=O)[C@@H](O1)C)[O-])[O-])n1cc(C)c(=O)[nH]c1=O QWDIAMULKXKCNE-RBDMLBJQSA-K InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h4-5,8-9,11-13,19-20H,3,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9-,11?,12+,13+/m0/s1 CPD-13981 cpd24114 MNXM51647 dTDP-4-dehydro-2,6-dideoxy-alpha-L-glucose dTDP-4-dehydro-2,6-dideoxy-alpha-L-glucose C16H22N2O14P2 530 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@@H]1C[C@@H](O)C(=O)[C@@H](O1)C)[O-])[O-])n1cc(C)c(=O)[nH]c1=O AONILRCSLAIOQE-LSUSWQKBSA-L 28176;10514;23545 InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9-,10+,11+,12+,13+/m0/s1 C06622 CPD-13982 cpd24115 MNXM11453 dTDP-4-dehydro-2,6-dideoxy-alpha-D-allose dTDP-4-dehydro-2,6-dideoxy-alpha-D-allose C16H22N2O14P2 530 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@@H]1C[C@H](O)C(=O)[C@H](O1)C)[O-])[O-])n1cc(C)c(=O)[nH]c1=O AONILRCSLAIOQE-KISRQWFGSA-L 29722 InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9+,10+,11-,12-,13-/m1/s1 C11928 CPD-13985 cpd24116 MNXM5144 dTDP-(2S,4R,6S)-4,6-dihydroxy-2,4-dimethyloxan-3-one dTDP-(2S,4R,6S)-4,6-dihydroxy-2,4-dimethyloxan-3-one C17H24N2O14P2 544 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@H]1O[C@@H](C)C(=O)[C@](C1)(C)O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O JOZTVKXGCLUNKC-DHBRWODKSA-L 27498;10515;23546 InChI=1S/C17H26N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-13,20,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-2/t9-,10-,11+,12+,13+,17+/m0/s1 C11915 CPD-13987 cpd24117 MNXM34314 2,2'-disulfonyl azobenzene 2,2'-disulfonyl azobenzene C12H8N2O6S2 342 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)c1ccccc1/N=N/c1ccccc1S(=O)(=O)[O-] APPAXLRBULXMAH-BUHFOSPRSA-L 63947;63950 InChI=1S/C12H10N2O6S2/c15-21(16,17)11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)22(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)/p-2/b14-13+ C20938 CPD-13992 cpd24118 MNXM14508 3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate 3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate C9H7ClN5O3S 301 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Nc1nc(Nc2cccc(c2)S(=O)(=O)[O-])nc(n1)Cl INKDIXXCRXOUGO-UHFFFAOYSA-M 63953;63955 InChI=1S/C9H8ClN5O3S/c10-7-13-8(11)15-9(14-7)12-5-2-1-3-6(4-5)19(16,17)18/h1-4H,(H,16,17,18)(H3,11,12,13,14,15)/p-1 C20939 CPD-13993 cpd24119 MNXM7920 D-fenchone D-fenchone C10H16O 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1[C@]2(C)CC[C@H](C1(C)C)C2 LHXDLQBQYFFVNW-OIBJUYFYSA-N 36612 InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m0/s1 CPD-13994 cpd24120 MNXM38946 6-S-cysteinyl-FMN 6-S-cysteinyl-FMN null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *Sc1c(C)c(C)cc2c1nc1c(=O)nc(nc1n2C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)O CPD-14004 cpd24121 MNXM9765 2,4-dihydroxycinnamoyl-CoA 2,4-dihydroxycinnamoyl-CoA C30H38N7O19P3S 929 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)/C=C/c1ccc(cc1O)O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O PGFXNMKOJHFQIE-ZSELIEHESA-J InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)11-18(16)39)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4/b6-4+/t19-,23-,24-,25+,29-/m1/s1 CPD-14010 cpd24122 MNXM1449 eicosapentaenoyl CoA eicosapentaenoyl CoA C41H60N7O17P3S 1051 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O JWZLRYCDDXHXDL-LCMHIRPZSA-J HMDB60311 2046059 63539;73862 InChI=1S/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4,7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1 C16165 CPD-14018 cpd24123 MNXM8489 alpha-D-fucopyranose alpha-D-fucopyranose C6H12O5 164 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1[C@@H](C)O[C@@H]([C@@H]([C@H]1O)O)O SHZGCJCMOBCMKK-SVZMEOIVSA-N HMDB29196;HMDB59624 2179;28847;20941;42564 InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m1/s1 C01018 CPD-14019;D-Fucoses cpd24124 MNXM114295 CPD-14020 CPD-14020 C16H26N3O14P2 547 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[CH]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)[NH3+])[O-])[O-])n1cc(C)c(=O)[nH]c1=O UIVJXHWSIFBBCY-WDQPOOCWSA-M 15972;10507;14078;23539;57596;68492;68516 InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-1/t7-,8+,9-,10-,11+,12+,13-,15?/m1/s1 C04346 dtdp4addg TDP-D-FUCOSAMINE cpd24125 MNXM21700 sclarene sclarene C20H32 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC(=C)CC[C@@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C KYLKKZSVPLUGCC-CMKODMSKSA-N 64281 InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,17-18H,1-3,8-14H2,4-6H3/t17-,18-,20+/m0/s1 CPD-14025 cpd24126 MNXM31933 (Z)-biformene (Z)-biformene C20H32 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C/C(=C\C[C@H]1C(=C)CC[C@H]2[C@@]1(C)CCCC2(C)C)/C VJVMMXUPZGOBSN-ZMYBETPQSA-N 64282 InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,9,17-18H,1,3,8,10-14H2,2,4-6H3/b15-9-/t17-,18-,20+/m1/s1 CPD-14026 cpd24127 MNXM97627 (+)-copalol (+)-copalol C20H34O 290 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC/C=C(/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)\C NERNKRPBSOBEHC-ATPOGHATSA-N 76943 InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18,21H,2,6-10,12-14H2,1,3-5H3/b15-11+/t17-,18-,20+/m0/s1 CPD-14027 cpd24128 MNXM98580 manool manool C20H34O 290 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C[C@@](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)(O)C CECREIRZLPLYDM-QGZVKYPTSA-N 76945 InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19-,20+/m0/s1 CPD-14028 cpd24129 MNXM97644 13-epi-manool 13-epi-manool C20H34O 290 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C[C@](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)(O)C CECREIRZLPLYDM-RAUXBKROSA-N 76944 InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19+,20+/m0/s1 CPD-14029 cpd24130 MNXM97632 (-)-ent-copalol (-)-ent-copalol C20H34O 290 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC/C=C(/CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCCC2(C)C)\C NERNKRPBSOBEHC-PGHZQYBFSA-N 76950 InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18,21H,2,6-10,12-14H2,1,3-5H3/b15-11+/t17-,18-,20+/m1/s1 CPD-14030 cpd24131 MNXM19211 ent-13-spi-manool ent-13-spi-manool C20H34O 290 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C[C@@](CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCCC2(C)C)(O)C CECREIRZLPLYDM-JYBIWHBTSA-N InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19+,20+/m1/s1 CPD-14031 cpd24132 MNXM98208 ent-manool ent-manool C20H34O 290 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C[C@](CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCCC2(C)C)(O)C CECREIRZLPLYDM-LFGUQSLTSA-N 76948 InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19-,20+/m1/s1 CPD-14032 cpd24133 MNXM98985 syn-copalol syn-copalol C20H34O 290 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC/C=C(/CC[C@@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)\C NERNKRPBSOBEHC-HZEYQZKKSA-N 76952 InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18,21H,2,6-10,12-14H2,1,3-5H3/b15-11+/t17-,18+,20-/m1/s1 CPD-14033 cpd24134 MNXM101408 13R-vitexifolin A 13R-vitexifolin A C20H34O 290 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C[C@@](CC[C@@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)(O)C CECREIRZLPLYDM-LCLWPZTBSA-N InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17+,19+,20-/m1/s1 CPD-14034 cpd24135 MNXM97645 13S-vitexifolin A 13S-vitexifolin A C20H34O 290 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C[C@](CC[C@@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)(O)C CECREIRZLPLYDM-PIKOESSRSA-N 76954 InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17+,19-,20-/m1/s1 CPD-14035 cpd24136 MNXM4731 N-hydroxyhexahomomethioniate N-hydroxyhexahomomethioniate C11H22NO3S 249 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CSCCCCCCCC[C@@H](C(=O)[O-])NO YUVSLMOWLXLZEG-JTQLQIEISA-M 134672;50764;58844 InChI=1S/C11H23NO3S/c1-16-9-7-5-3-2-4-6-8-10(12-15)11(13)14/h10,12,15H,2-9H2,1H3,(H,13,14)/p-1/t10-/m0/s1 CPD-14036 cpd24137 MNXM4688 N,N-dihydroxyhexahomomethioniate N,N-dihydroxyhexahomomethioniate C11H22NO4S 265 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CSCCCCCCCC[C@@H](C(=O)[O-])N(O)O HNSLELPGRITQOV-JTQLQIEISA-M 134673;50765;58845 InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)/p-1/t10-/m0/s1 CPD-14037 cpd24138 MNXM4732 N-hydroxypentahomomethionine N-hydroxypentahomomethionine C10H20NO3S 235 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CSCCCCCCC[CH](C(=O)[O-])NO DPWLWTOLQTUIJL-UHFFFAOYSA-M 50763;58843 InChI=1S/C10H21NO3S/c1-15-8-6-4-2-3-5-7-9(11-14)10(12)13/h9,11,14H,2-8H2,1H3,(H,12,13)/p-1 CPD-14039 cpd24139 MNXM4689 N,N-dihydroxypentahomomethionine N,N-dihydroxypentahomomethionine C10H20NO4S 251 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CSCCCCCCC[C@@H](C(=O)[O-])N(O)O RIBOHFDQFNREER-VIFPVBQESA-M 134671;50770;58849 InChI=1S/C10H21NO4S/c1-16-8-6-4-2-3-5-7-9(10(12)13)11(14)15/h9,14-15H,2-8H2,1H3,(H,12,13)/p-1/t9-/m0/s1 CPD-14040 cpd24140 MNXM31666 (2R)-4',5,7-trihydroxyflavan-4-one (2R)-4',5,7-trihydroxyflavan-4-one C15H12O5 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(cc1)[C@H]1CC(=O)c2c(O1)cc(cc2O)O FTVWIRXFELQLPI-CYBMUJFWSA-N 50201 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m1/s1 CPD-14042 cpd24141 MNXM97578 N-hydroxyhomomethionine N-hydroxyhomomethionine C6H12NO3S 179 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CSCCC[C@@H](C(=O)[O-])NO ICWHQHNAQWNMTM-YFKPBYRVSA-M InChI=1S/C6H13NO3S/c1-11-4-2-3-5(7-10)6(8)9/h5,7,10H,2-4H2,1H3,(H,8,9)/p-1/t5-/m0/s1 CPD-14043 cpd24142 MNXM97576 N,N-dihydroxyhomomethionine N,N-dihydroxyhomomethionine C6H12NO4S 195 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CSCCC[C@@H](C(=O)[O-])N(O)O CTFNBPCKMHCTPC-YFKPBYRVSA-M InChI=1S/C6H13NO4S/c1-12-4-2-3-5(6(8)9)7(10)11/h5,10-11H,2-4H2,1H3,(H,8,9)/p-1/t5-/m0/s1 CPD-14046 cpd24143 MNXM4730 N-hydroxydihomomethionine N-hydroxydihomomethionine C7H14NO3S 193 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CSCCCC[C@@H](C(=O)[O-])NO UCJWADAPVIQJLU-LURJTMIESA-M 134664;50758;58840 InChI=1S/C7H15NO3S/c1-12-5-3-2-4-6(8-11)7(9)10/h6,8,11H,2-5H2,1H3,(H,9,10)/p-1/t6-/m0/s1 CPD-14047 cpd24144 MNXM4687 N,N-dihydroxydihomomethionine N,N-dihydroxydihomomethionine C7H14NO4S 209 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CSCCCC[C@@H](C(=O)[O-])N(O)O QUWOJKUKIVDGKY-LURJTMIESA-M 134665;50767;58846 InChI=1S/C7H15NO4S/c1-13-5-3-2-4-6(7(9)10)8(11)12/h6,11-12H,2-5H2,1H3,(H,9,10)/p-1/t6-/m0/s1 CPD-14048 cpd24145 MNXM4734 N-hydroxytrihomomethionine N-hydroxytrihomomethionine C8H16NO3S 207 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CSCCCCC[C@@H](C(=O)[O-])NO JCEAPZJPOHTKKJ-ZETCQYMHSA-M 134666;50761;58841 InChI=1S/C8H17NO3S/c1-13-6-4-2-3-5-7(9-12)8(10)11/h7,9,12H,2-6H2,1H3,(H,10,11)/p-1/t7-/m0/s1 CPD-14049 cpd24146 MNXM4691 N, N-dihydroxytrihomomethionine N, N-dihydroxytrihomomethionine C8H16NO4S 223 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CSCCCCC[C@@H](C(=O)[O-])N(O)O PBLLFERESQOVTJ-ZETCQYMHSA-M 134667;50768;58847 InChI=1S/C8H17NO4S/c1-14-6-4-2-3-5-7(8(10)11)9(12)13/h7,12-13H,2-6H2,1H3,(H,10,11)/p-1/t7-/m0/s1 CPD-14050 cpd24147 MNXM4733 N-hydroxy-tetrahomomethionine N-hydroxy-tetrahomomethionine C9H18NO3S 221 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CSCCCCCC[C@@H](C(=O)[O-])NO CGCGAIDHWUSRHO-QMMMGPOBSA-M 134668;50762;58842 InChI=1S/C9H19NO3S/c1-14-7-5-3-2-4-6-8(10-13)9(11)12/h8,10,13H,2-7H2,1H3,(H,11,12)/p-1/t8-/m0/s1 CPD-14051 cpd24148 MNXM4690 N, N-dihydroxy-tetrahomomethionine N, N-dihydroxy-tetrahomomethionine C9H18NO4S 237 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CSCCCCCC[C@@H](C(=O)[O-])N(O)O BMIHHOYYQXWVEG-QMMMGPOBSA-M 134669;50769;58848 InChI=1S/C9H19NO4S/c1-15-7-5-3-2-4-6-8(9(11)12)10(13)14/h8,13-14H,2-7H2,1H3,(H,11,12)/p-1/t8-/m0/s1 CPD-14052 cpd24149 MNXM723147 (6S)-5,6,7,8-tetrahydrobiopterin (6S)-5,6,7,8-tetrahydrobiopterin C9H15N5O3 241 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H]([C@@H]([C@H]1CNc2c(N1)c(=O)[nH]c(n2)N)O)O FNKQXYHWGSIFBK-KODRXGBYSA-O InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/p+1/t3-,4-,6+/m1/s1 cpd24150 MNXM63083 N,N,N',N'-tetramethylethane-1,2-diamine N,N,N',N'-tetramethylethane-1,2-diamine C6H17N2 116 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CN(CC[NH+](C)C)C KWYHDKDOAIKMQN-UHFFFAOYSA-O 32850 InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3/p+1 CPD-14057 cpd24151 MNXM92746 3,6-diketocamphane 3,6-diketocamphane C10H14O2 166 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C[C@]2(C([C@@H]1CC2=O)(C)C)C UDIUFGIXIGLRSM-LHLIQPBNSA-N 36776 InChI=1S/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10-/m1/s1 CPD-14061 cpd24152 MNXM97356 (-)-3-exo-hydroxycamphor (-)-3-exo-hydroxycamphor C10H16O2 168 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1C[C@]2(C([C@@H]1CC2=O)(C)C)C DJQYBVLXBVJHMU-IROMYEEYSA-N InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3/t6-,7?,10-/m1/s1 CPD-14062 cpd24153 MNXM103859 cis-bicyclo[3.2.0]hept-2-en-6-one cis-bicyclo[3.2.0]hept-2-en-6-one C7H8O 108 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C[CH]2[CH]1CC=C2 LNLLHUHPGPKRBM-UHFFFAOYSA-N InChI=1S/C7H8O/c8-7-4-5-2-1-3-6(5)7/h1-2,5-6H,3-4H2 CPD-14064 cpd24154 MNXM97633 (-)-thujan-3-ol (-)-thujan-3-ol C10H18O 154 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@]2([C@H]([C@H]1C)C2)C(C)C DZVXRFMREAADPP-KATARQTJSA-N InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8+,9+,10+/m1/s1 CPD-14065 cpd24155 MNXM97634 (-)-thujan-3-one (-)-thujan-3-one C10H16O 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C[C@]2([C@H]([C@H]1C)C2)C(C)C USMNOWBWPHYOEA-WEDXCCLWSA-N InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10+/m1/s1 CPD-14067 cpd24156 MNXM124169 3-amino-D-alanine 3-amino-D-alanine C3H8N2O2 104 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](C[NH3+])N PECYZEOJVXMISF-UWTATZPHSA-N 136598;136599 InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m1/s1 CPD-14068 cpd24157 MNXM62890 N1-citryl-N6-acetyl-N6-hydroxy-L-lysine N1-citryl-N6-acetyl-N6-hydroxy-L-lysine C14H19N2O10 378 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O=C(CC(C(=O)[O-])(CC(=O)[O-])O)N[C@H](C(=O)[O-])CCCCN(C(=O)C)O HPOPJZNNZCIWFX-CUVJYRNJSA-K 63796;63801 InChI=1S/C14H22N2O10/c1-8(17)16(26)5-3-2-4-9(12(21)22)15-10(18)6-14(25,13(23)24)7-11(19)20/h9,25-26H,2-7H2,1H3,(H,15,18)(H,19,20)(H,21,22)(H,23,24)/p-3/t9-,14?/m0/s1 C20333 CPD-14069 cpd24158 MNXM107348 1,2-benzenediol, 5-(2-propenyl)-3-(4-(2-propenyl)phenoxy)- 1,2-benzenediol, 5-(2-propenyl)-3-(4-(2-propenyl)phenoxy)- C18H18O3 282 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CCc1ccc(cc1)Oc1cc(CC=C)cc(c1O)O OPGPFZQBCIAFLI-UHFFFAOYSA-N InChI=1S/C18H18O3/c1-3-5-13-7-9-15(10-8-13)21-17-12-14(6-4-2)11-16(19)18(17)20/h3-4,7-12,19-20H,1-2,5-6H2 CPD-14070 cpd24159 MNXM109230 tetrahydroobvatol tetrahydroobvatol C18H22O3 286 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCc1ccc(cc1)Oc1cc(CCC)cc(c1O)O OGJJXRXSJDUVGA-UHFFFAOYSA-N InChI=1S/C18H22O3/c1-3-5-13-7-9-15(10-8-13)21-17-12-14(6-4-2)11-16(19)18(17)20/h7-12,19-20H,3-6H2,1-2H3 CPD-14071 cpd24160 MNXM97369 1,2-dihydropyrimidine 1,2-dihydropyrimidine C5H8N 81 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C1=CC=C[NH+]C1 MMWRGWQTAMNAFC-UHFFFAOYSA-O InChI=1S/C5H7N/c1-2-4-6-5-3-1/h1-4,6H,5H2/p+1 CPD-14075 cpd24161 MNXM97391 3,6-dihydroxynicotine 3,6-dihydroxynicotine C10H17N2 164 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[NH+]1CCC[C@H]1[CH]1C=CCN=C1 FHQCTCOXKBQXGN-AXDSSHIGSA-O InChI=1S/C10H16N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,8-10H,3,5-7H2,1H3/p+1/t9?,10-/m0/s1 CPD-14076 cpd24162 MNXM102107 6-hydroxy-N-methylmyosmine 6-hydroxy-N-methylmyosmine C10H13N2O 176 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CN1CCC=C1c1ccc(=O)[nH]c1 LWGKCPAYDQWMMS-UHFFFAOYSA-O 87164;87460 InChI=1S/C10H12N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h3-5,7H,2,6H2,1H3,(H,11,13)/p+1 C21075 CPD-14077 cpd24163 MNXM101568 2,3-dihydroxypyridine 2,3-dihydroxypyridine C5H5NO2 111 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1[nH]cccc1O GGOZGYRTNQBSSA-UHFFFAOYSA-N 131454 InChI=1S/C5H5NO2/c7-4-2-1-3-6-5(4)8/h1-3,7H,(H,6,8) CPD-14078 cpd24164 MNXM101584 2,6-dimethoxypyridine 2,6-dimethoxypyridine C6H8N2O2 140 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccnc(n1)OC KEVRHVMWBKFGLO-UHFFFAOYSA-N InChI=1S/C6H8N2O2/c1-9-5-3-4-7-6(8-5)10-2/h3-4H,1-2H3 CPD-14079 cpd24165 MNXM103576 1,2-cyclohexanediaminetetraacetic acid 1,2-cyclohexanediaminetetraacetic acid C14H19N2O8 346 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CN([CH]1CCCC[CH]1[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-] FCKYPQBAHLOOJQ-UHFFFAOYSA-L InChI=1S/C14H22N2O8/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-2 CPD-14080 cpd24166 MNXM97073 3,3'-bipyridine-2,2',5,5',6,6'-hexol 3,3'-bipyridine-2,2',5,5',6,6'-hexol C10H8N2O6 254 ModelSEED -2 1 0 null 0 10000000 10000000 null null null Oc1cc(c(=O)[nH]c1O)c1cc(O)c([nH]c1=O)O NBIHFUSWKJIAKM-UHFFFAOYSA-N 64999 InChI=1S/C10H8N2O6/c13-5-1-3(7(15)11-9(5)17)4-2-6(14)10(18)12-8(4)16/h1-2,13-14H,(H2,11,15,17)(H2,12,16,18) C20381 CPD-14082 cpd24167 MNXM31057 (2R,3R)-3-methylornithine (2R,3R)-3-methylornithine C6H15N2O2 146 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]([NH3+])[C@@H](CC[NH3+])C HYUPFEBCCJWDJX-RFZPGFLSSA-O 64642;64693 InChI=1S/C6H14N2O2/c1-4(2-3-7)5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1/t4-,5-/m1/s1 C20277 CPD-14086 cpd24168 MNXM97139 3-O-alpha-D-glucopyranosyl-L-rhamnopyranose 3-O-alpha-D-glucopyranosyl-L-rhamnopyranose C12H22O10 326 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[CH]([C@@H]2O)O)[C@@H]([C@H]([C@@H]1O)O)O QOVCLNNAYZUHEK-NYVVRXGDSA-N 66909 InChI=1S/C12H22O10/c1-3-5(14)10(9(18)11(19)20-3)22-12-8(17)7(16)6(15)4(2-13)21-12/h3-19H,2H2,1H3/t3-,4+,5-,6+,7-,8+,9+,10+,11?,12+/m0/s1 C20354 CPD-14087 cpd24169 MNXM100720 (+)-(3S)-linalyl diphosphate (+)-(3S)-linalyl diphosphate C10H18O7P2 314 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C=C[C@@](OP(=O)(OP(=O)(O)[O-])[O-])(CCC=C(C)C)C UOJPTUWXHXNLDB-SNVBAGLBSA-K InChI=1S/C10H20O7P2/c1-5-10(4,8-6-7-9(2)3)16-19(14,15)17-18(11,12)13/h5,7H,1,6,8H2,2-4H3,(H,14,15)(H2,11,12,13)/p-3/t10-/m1/s1 CPD-14088 cpd24170 MNXM100817 (-)-(3R)-linalyl diphosphate (-)-(3R)-linalyl diphosphate C10H18O7P2 314 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C=C[C@](OP(=O)(OP(=O)(O)[O-])[O-])(CCC=C(C)C)C UOJPTUWXHXNLDB-JTQLQIEISA-K InChI=1S/C10H20O7P2/c1-5-10(4,8-6-7-9(2)3)16-19(14,15)17-18(11,12)13/h5,7H,1,6,8H2,2-4H3,(H,14,15)(H2,11,12,13)/p-3/t10-/m0/s1 CPD-14089 cpd24171 MNXM108381 Pcl Pcl C11H19N3O3 241 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](CCCCNC(=O)[C@H]1CCC=N1)[NH3+] HFVPBQOSFYXKQZ-DTWKUNHWSA-N InChI=1S/C11H19N3O3/c12-8(11(16)17)4-1-2-6-14-10(15)9-5-3-7-13-9/h7-9H,1-6,12H2,(H,14,15)(H,16,17)/t8-,9+/m0/s1 CPD-14090 cpd24172 MNXM97579 N-methylmyosmine N-methylmyosmine C10H13N2 160 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[N+]1CCC=C1c1cccnc1 TVKHGXPZBZKXFM-UHFFFAOYSA-O InChI=1S/C10H12N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4-6,8H,3,7H2,1H3/p+1 C21154 CPD-14091 cpd24173 MNXM97093 1-butanone, 4-(methylamino)-1-(3-pyridinyl)- 1-butanone, 4-(methylamino)-1-(3-pyridinyl)- C10H15N2O 178 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[NH2+]CCCC(=O)c1cccnc1 SGDIDUFQYHRMPR-UHFFFAOYSA-O HMDB01240 37753;66878 InChI=1S/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3/p+1 C20361 CPD-14092 cpd24174 MNXM31058 (2R,3R)-3-methylornithinyl-N6-lysine (2R,3R)-3-methylornithinyl-N6-lysine C12H28N4O3 274 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([NH3+])CCCCNC(=O)[C@H]([NH3+])[C@@H](CC[NH3+])C PBUWDBPUDWMXGC-KXUCPTDWSA-P 64643;64692 InChI=1S/C12H26N4O3/c1-8(5-6-13)10(15)11(17)16-7-3-2-4-9(14)12(18)19/h8-10H,2-7,13-15H2,1H3,(H,16,17)(H,18,19)/p+2/t8-,9+,10-/m1/s1 C20278 CPD-14093 cpd24175 MNXM101042 (3E)-4-(methylamino)-1-(pyridin-3-yl)but-3-en-1-one (3E)-4-(methylamino)-1-(pyridin-3-yl)but-3-en-1-one C10H13N2O 176 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[NH+]/C=C/CC(=O)c1cccnc1 WHAUNCLSZCNCTE-ZZXKWVIFSA-O InChI=1S/C10H12N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2-4,6-8,11H,5H2,1H3/p+1/b6-3+ CPD-14095 cpd24176 MNXM98204 D-ornithyl-Nepsilon-L-lysine D-ornithyl-Nepsilon-L-lysine C11H26N4O3 260 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [NH3+]CCC[C@H](C(=O)NCCCC[C@@H](C(=O)[O-])[NH3+])[NH3+] AOOVWOOUTNDWMA-BDAKNGLRSA-P InChI=1S/C11H24N4O3/c12-6-3-5-8(13)10(16)15-7-2-1-4-9(14)11(17)18/h8-9H,1-7,12-14H2,(H,15,16)(H,17,18)/p+2/t8-,9+/m1/s1 CPD-14097 cpd24177 MNXM97176 (2R,3R)-3-methylglutamyl-5-semialdehyde-N6-lysine (2R,3R)-3-methylglutamyl-5-semialdehyde-N6-lysine C12H24N3O4 273 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=CC[C@H]([C@H](C(=O)NCCCC[C@@H](C(=O)[O-])[NH3+])[NH3+])C OCTWUEBQDSGHFM-KXUCPTDWSA-O InChI=1S/C12H23N3O4/c1-8(5-7-16)10(14)11(17)15-6-3-2-4-9(13)12(18)19/h7-10H,2-6,13-14H2,1H3,(H,15,17)(H,18,19)/p+1/t8-,9+,10-/m1/s1 C20279 CPD-14098 cpd24178 MNXM97082 8-oxo-GDP 8-oxo-GDP C10H12N5O12P2 459 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O)[O-])[O-])O[C@H]([C@@H]1O)n1c(=O)[nH]c2c1nc(N)[nH]c2=O PQVZQFDCRLHZRP-UMMCILCDSA-K 2395880 65134 InChI=1S/C10H15N5O12P2/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(26-8)1-25-29(23,24)27-28(20,21)22/h2,4-5,8,16-17H,1H2,(H,12,19)(H,23,24)(H2,20,21,22)(H3,11,13,14,18)/p-3/t2-,4-,5-,8-/m1/s1 CPD-14101 cpd24179 MNXM54041 furfuryl alcohol furfuryl alcohol C5H6O2 98 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCc1ccco1 XPFVYQJUAUNWIW-UHFFFAOYSA-N HMDB13742;HMDB34245 207496 InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2 C20441 CPD-14102 cpd24180 MNXM83138 5-hydroxymethylfurfural-2-furoate 5-hydroxymethylfurfural-2-furoate C6H5O4 142 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OCc1ccc(o1)C(=O)[O-] PCSKKIUURRTAEM-UHFFFAOYSA-M HMDB02432;HMDB29188 89118 InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)/p-1 C20448 CPD-14103 cpd24181 MNXM97412 5-formyl-2-furoate 5-formyl-2-furoate C6H3O4 140 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=Cc1ccc(o1)C(=O)[O-] SHNRXUWGUKDPMA-UHFFFAOYSA-M 83387;84206 InChI=1S/C6H4O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H,(H,8,9)/p-1 C20449 CPD-14104 cpd24182 MNXM34581 2,5-furan dicarboxylate 2,5-furan dicarboxylate C6H2O5 156 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1ccc(o1)C(=O)[O-] CHTHALBTIRVDBM-UHFFFAOYSA-L HMDB04812;HMDB00578 83389;84212 InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)/p-2 C20450 CPD-14105 cpd24183 MNXM4393 5-oxo-2-furoyl-CoA 5-oxo-2-furoyl-CoA C26H34N7O19P3S 877 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)C1=CCC(=O)O1)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O InChI=1S/C26H37N7O19P3S/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-56-25(39)13-3-4-16(35)49-13)10-48-55(45,46)52-54(43,44)47-9-14-19(51-53(40,41)42)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-12,14,18-20,24,36-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t14-,18?,19?,20-,24-/m0/s1/CRV:16.5 CPD-14109 cpd24184 MNXM97386 2-oxoglutaryl-CoA 2-oxoglutaryl-CoA C26H35N7O20P3S 895 ModelSEED -5 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)C(=O)CCC(=O)[O-])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O QYHKIXYHXCJHTR-XBTRWLRFSA-I 71349;71364 InChI=1S/C26H40N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-5/t14-,18-,19-,20?,24-/m1/s1 C20447 CPD-14112 cpd24185 MNXM683474 test glycan nr. 2 test glycan nr. 2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd24186 MNXM97362 (3R,4S)-tetrahydrodaidzein (3R,4S)-tetrahydrodaidzein C15H14O4 258 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(cc1)[C@@H]1COc2c([C@H]1O)ccc(c2)O YOSDNAMJVOLJKI-DZGCQCFKSA-N InChI=1S/C15H14O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,15-18H,8H2/t13-,15+/m0/s1 CPD-14114 cpd24187 MNXM97459 CDP-D-xylulose CDP-D-xylulose C14H21N3O15P2 535 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OCC(=O)[C@H]([C@@H](COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)[O-])[O-])O)O CPZOFDVOYWJRNZ-IOJHDDLYSA-L InChI=1S/C14H23N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,7-8,10-13,18,20-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/p-2/t7-,8-,10-,11-,12-,13-/m1/s1 CPD-14116 cpd24188 MNXM98002 CDP-D-arabinitol CDP-D-arabinitol C14H23N3O15P2 537 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H](COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)[O-])[O-])O)O)O DPJKHFICSGCNIR-GFIXSNHQSA-L InChI=1S/C14H25N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,6-8,10-13,18-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/p-2/t6-,7-,8-,10-,11-,12-,13-/m1/s1 CPD-14117 cpd24189 MNXM32286 1,3-dimethylurate 1,3-dimethylurate C7H8N4O3 196 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1[nH]c2c([nH]1)c(=O)n(c(=O)n2C)C OTSBKHHWSQYEHK-UHFFFAOYSA-N HMDB01857 133726;68447 InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13) CPD-14118 cpd24190 MNXM97097 2'-deamino-2'-hydroxyparomamine 2'-deamino-2'-hydroxyparomamine C12H26N2O8 324 ModelSEED 2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)O KXYGCYIEINSYLN-JCLMPDJQSA-P 65071;65075 InChI=1S/C12H24N2O8/c13-3-1-4(14)11(9(19)6(3)16)22-12-10(20)8(18)7(17)5(2-15)21-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1 C20353 CPD-14127 cpd24191 MNXM97096 2'-deamino-2'-hydroxyneamine 2'-deamino-2'-hydroxyneamine C12H28N3O7 323 ModelSEED 3 1 0 null 0 10000000 10000000 null null null [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)O AWRLKTYNEGEURZ-JCLMPDJQSA-Q 67213;67223 InChI=1S/C12H25N3O7/c13-2-5-7(17)8(18)10(20)12(21-5)22-11-4(15)1-3(14)6(16)9(11)19/h3-12,16-20H,1-2,13-15H2/p+3/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1 C20350 CPD-14128 cpd24192 MNXM97664 4-amino-3-hydroxybenzoate 4-amino-3-hydroxybenzoate C7H6NO3 153 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1ccc(c(c1)O)N NFPYJDZQOKCYIE-UHFFFAOYSA-M InChI=1S/C7H7NO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,8H2,(H,10,11)/p-1 CPD-14129 cpd24193 MNXM2954 2-exo-hydroxy-1,8-cineole 2-exo-hydroxy-1,8-cineole C10H18O2 170 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1C[CH]2CC[C@@]1(C)OC2(C)C YVCUGZBVCHODNB-OYNCUSHFSA-N HMDB59610;HMDB59852 16271;12200;20718;2239;64699 InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m0/s1 C03092;C20326 CPD-14130;CPD-791 cpd24194 MNXM171841 2-amino-5-carboxymuconate-6-semialdehyde 2-amino-5-carboxymuconate-6-semialdehyde C7H6NO5 185 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C/C(=C/C=C(\C(=O)[O-])/[NH2+])/C(=O)[O-] DFTXITSJQUCPBX-AGRHYVPTSA-M InChI=1S/C7H7NO5/c8-5(7(12)13)2-1-4(3-9)6(10)11/h1-3H,8H2,(H,10,11)(H,12,13)/p-1/b4-1-,5-2+ CPD-14131 cpd24195 MNXM38680 2-endo-hydroxy-1,8-cineole 2-endo-hydroxy-1,8-cineole C10H18O2 170 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1C[CH]2CC[C@@]1(C)OC2(C)C YVCUGZBVCHODNB-QXFUBDJGSA-N 35811 InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1 CPD-14132 cpd24196 MNXM6524 (R)-NADPHX (R)-NADPHX C21H28N7O18P3 763 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=C(CC[C@H]1O)C(=O)N)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)([O-])[O-])n1cnc2c1ncnc2N)[O-])[O-] SZKXTJUOKARGIY-MTKBYBFRSA-J 6807473 64077;64085 InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/p-4/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C20483 CPD-14133 cpd24197 MNXM101956 4-amino-1,3-benzenediol 4-amino-1,3-benzenediol C6H7NO2 125 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(c(c1)O)N ROCVGJLXIARCAC-UHFFFAOYSA-N InChI=1S/C6H7NO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H,7H2 CPD-14135 cpd24198 MNXM57875 2,5-pyridinedicarboxylate 2,5-pyridinedicarboxylate C7H3NO4 167 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1ccc(cn1)C(=O)[O-] LVPMIMZXDYBCDF-UHFFFAOYSA-L 46865;46870;46871;46872;46873 InChI=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)/p-2 CPD-14136 cpd24199 MNXM98560 kanamycin D kanamycin D C18H38N3O12 485 ModelSEED 3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@H]2[C@H]([NH3+])C[C@@H]([C@H]([C@@H]2O)O[C@H]2O[C@H](C[NH3+])[C@H]([C@@H]([C@H]2O)O)O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)O NZCOZAMBHLSNDW-HNDNCJINSA-Q 72947;73079 InChI=1S/C18H35N3O12/c19-2-6-8(23)10(25)12(27)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)11(26)9(24)7(3-22)31-18/h4-18,22-29H,1-3,19-21H2/p+3/t4-,5+,6+,7+,8+,9+,10-,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 C21253 CPD-14138 cpd24200 MNXM97658 3''-deamino-3''-hydroxykanamycin B 3''-deamino-3''-hydroxykanamycin B C18H40N4O11 484 ModelSEED 4 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@H]2[C@H]([NH3+])C[C@@H]([C@H]([C@@H]2O)O[C@H]2O[C@H](C[NH3+])[C@H]([C@@H]([C@H]2[NH3+])O)O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)O MOWMHIINUAQFMU-DNBVWFFRSA-R 72944;72990 InChI=1S/C18H36N4O11/c19-2-6-9(24)11(26)8(22)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)12(27)10(25)7(3-23)31-18/h4-18,23-29H,1-3,19-22H2/p+4/t4-,5+,6+,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17+,18+/m0/s1 C21254 CPD-14139 cpd24201 MNXM97654 1-(2-hydroxyphenyl)propane 1-(2-hydroxyphenyl)propane C9H12O 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCc1ccccc1O LCHYEKKJCUJAKN-UHFFFAOYSA-N HMDB32624 InChI=1S/C9H12O/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,2,5H2,1H3 CPD-14147 cpd24202 MNXM171843 (2Z,4Z)-2-hydroxy-6-oxonona-2,4-dienoic acid (2Z,4Z)-2-hydroxy-6-oxonona-2,4-dienoic acid C9H11O4 184 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCC(=O)/C=C\CC(=O)C(=O)[O-] XUNCLPUITPERRV-NIOMPZRHSA-M InChI=1S/C9H12O4/c1-2-4-7(10)5-3-6-8(11)9(12)13/h3,5-6,11H,2,4H2,1H3,(H,12,13)/p-1/b5-3-,8-6- CPD-14149 cpd24203 MNXM35207 1-hydroxy-2-isopropylbenzene 1-hydroxy-2-isopropylbenzene C9H12O 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(c1ccccc1O)C CRBJBYGJVIBWIY-UHFFFAOYSA-N HMDB32029 38506 InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3 CPD-14150 cpd24204 MNXM97123 2'-deamino-2'-hydroxy-6'-oxoparomamine 2'-deamino-2'-hydroxy-6'-oxoparomamine C12H24N2O8 322 ModelSEED 2 1 0 null 0 10000000 10000000 null null null O=C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)O NINNJPOSRPHVPI-JCLMPDJQSA-P 67214;67225 InChI=1S/C12H22N2O8/c13-3-1-4(14)11(9(19)6(3)16)22-12-10(20)8(18)7(17)5(2-15)21-12/h2-12,16-20H,1,13-14H2/p+2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1 C20351 CPD-14156 cpd24205 MNXM101747 3'-deoxycarbamoylkanamycin C 3'-deoxycarbamoylkanamycin C C19H41N5O11 511 ModelSEED 4 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](COC(=O)N)[C@H]([C@@H]([C@H]2O)[NH3+])O)[NH3+])[C@@H](C[C@@H]1O)[NH3+] SKEYIZNDTHRXMS-PBSUHMDJSA-R InChI=1S/C19H37N5O11/c20-5-1-6(21)16(14(29)15(5)34-17-7(22)2-8(26)9(3-25)32-17)35-18-13(28)11(23)12(27)10(33-18)4-31-19(24)30/h5-18,25-29H,1-4,20-23H2,(H2,24,30)/p+4/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 CPD-14160 cpd24206 MNXM104489 dibekacin dibekacin C18H42N5O8 451 ModelSEED 5 1 0 null 0 10000000 10000000 null null null [NH3+]C[C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H]([NH3+])C[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)[NH3+])O)[NH3+])[NH3+] JJCQSGDBDPYCEO-XVZSLQNASA-S 37945 InChI=1S/C18H37N5O8/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18/h6-18,24-27H,1-5,19-23H2/p+5/t6-,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 CPD-14161 cpd24207 MNXM102801 arbekacin arbekacin C22H49N6O10 552 ModelSEED 5 1 0 null 0 10000000 10000000 null null null [NH3+]CC[C@@H](C(=O)N[C@@H]1C[C@H]([NH3+])[C@H]([C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)[NH3+])O)O)O[C@H]1O[C@H](C[NH3+])CC[C@H]1[NH3+])O MKKYBZZTJQGVCD-XTCKQBCOSA-S HMDB15642 37922 InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/p+5/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1 CPD-14162 cpd24208 MNXM97381 2,2',3,3'-tetrahydroxybiphenyl 2,2',3,3'-tetrahydroxybiphenyl C12H10O4 218 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1c(O)cccc1c1cccc(c1O)O AIEZFWSIZQLXEG-UHFFFAOYSA-N InChI=1S/C12H10O4/c13-9-5-1-3-7(11(9)15)8-4-2-6-10(14)12(8)16/h1-6,13-16H CPD-14164 cpd24209 MNXM480284 2-hydroxy-6-oxo-6-(2,3-dihydroxyphenyl)-hexa-2,4-dienoate 2-hydroxy-6-oxo-6-(2,3-dihydroxyphenyl)-hexa-2,4-dienoate C12H9O6 250 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(=O)/C=C/C=C(/c1cccc(c1O)O)\O JFQLMGJVLFOTFW-QXYPORFMSA-M InChI=1S/C12H10O6/c13-8(4-2-6-10(15)12(17)18)7-3-1-5-9(14)11(7)16/h1-6,14-16H,(H,17,18)/p-1/b4-2+,10-6- CPD-14165 cpd24210 MNXM101579 1,4-benzenediol, phenyl- 1,4-benzenediol, phenyl- C12H10O2 186 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(c(c1)c1ccccc1)O XCZKKZXWDBOGPA-UHFFFAOYSA-N InChI=1S/C12H10O2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8,13-14H CPD-14169 cpd24211 MNXM97625 (+)-6-endo-hydroxycamphor (+)-6-endo-hydroxycamphor C10H16O2 168 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1C[C@H]2C([C@]1(C)C(=O)C2)(C)C UNOCSJVDJYDPTN-FWWHASMVSA-N 64786;64787 InChI=1S/C10H16O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-7,11H,4-5H2,1-3H3/t6-,7+,10+/m1/s1 C20322;C20323 CPD-14180;CPD-14301 cpd24212 MNXM97376 2'''-acetyl-6'''-hydroxyparomomycin 2'''-acetyl-6'''-hydroxyparomomycin C25H49N4O16 658 ModelSEED 3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O[C@@H]1[C@@H](O)[C@H]([NH3+])C[C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O)[NH3+] BTGHERUFBGVQJR-KVQCZYKRSA-Q InChI=1S/C25H46N4O16/c1-6(33)29-13-18(38)16(36)10(4-31)41-24(13)44-21-11(5-32)42-25(19(21)39)45-22-14(34)7(26)2-8(27)20(22)43-23-12(28)17(37)15(35)9(3-30)40-23/h7-25,30-32,34-39H,2-5,26-28H2,1H3,(H,29,33)/p+3/t7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+/m1/s1 C21261 CPD-14186 cpd24213 MNXM97415 6'''-hydroxyparomomycin 6'''-hydroxyparomomycin C23H48N4O15 616 ModelSEED 4 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O)O)O[C@@H]1[C@@H](O)[C@H]([NH3+])C[C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O)[NH3+] VCHIDEKSPVNIGR-VZXHOKRSSA-R InChI=1S/C23H44N4O15/c24-5-1-6(25)18(40-21-10(26)15(34)13(32)7(2-28)37-21)20(12(5)31)42-23-17(36)19(9(4-30)39-23)41-22-11(27)16(35)14(33)8(3-29)38-22/h5-23,28-36H,1-4,24-27H2/p+4/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C21262 CPD-14187 cpd24214 MNXM97416 6'''-oxoparomomycin 6'''-oxoparomomycin C23H46N4O15 614 ModelSEED 4 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](C=O)[C@H]([C@@H]([C@H]1[NH3+])O)O)O)O[C@@H]1[C@@H](O)[C@H]([NH3+])C[C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O)[NH3+] CRRIWJLXIQKIRW-VZXHOKRSSA-R InChI=1S/C23H42N4O15/c24-5-1-6(25)18(40-21-10(26)15(34)13(32)7(2-28)37-21)20(12(5)31)42-23-17(36)19(9(4-30)39-23)41-22-11(27)16(35)14(33)8(3-29)38-22/h3,5-23,28,30-36H,1-2,4,24-27H2/p+4/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C21263 CPD-14188 cpd24215 MNXM97410 5''-phosphoribosylparomamine 5''-phosphoribosylparomamine C17H35N3O14P 535 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(=O)([O-])[O-])O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)[NH3+] IEKDKSCVBGZPST-VVPCINPTSA-O InChI=1S/C17H34N3O14P/c18-4-1-5(19)14(33-16-8(20)12(25)10(23)6(2-21)31-16)15(9(4)22)34-17-13(26)11(24)7(32-17)3-30-35(27,28)29/h4-17,21-26H,1-3,18-20H2,(H2,27,28,29)/p+1/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1 C21260 CPD-14189 cpd24216 MNXM39129 3beta-hydroxycholest-5-en-7-one 3beta-hydroxycholest-5-en-7-one C27H44O2 400 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C(=O)C=C2[C@]1(C)CC[C@@H](C2)O)C)C YIKKMWSQVKJCOP-ABXCMAEBSA-N HMDB00501 64294 InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1 CPD-14195 cpd24217 MNXM103815 cholesterol 7alpha,8alpha-epoxide cholesterol 7alpha,8alpha-epoxide C27H44O2 400 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]32O[C@@H]3C=C2[C@]1(C)CC[C@@H](C2)O)C)C YYRXEPHIVZZZRW-ONQSFSMMSA-N InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-26(21,5)14-12-23-25(4)13-11-20(28)15-19(25)16-24-27(22,23)29-24/h16-18,20-24,28H,6-15H2,1-5H3/t18-,20+,21?,22?,23?,24-,25+,26-,27+/m1/s1 CPD-14198 cpd24218 MNXM103813 cholestanol 7alpha,8alpha-epoxide cholestanol 7alpha,8alpha-epoxide C27H46O2 402 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(CCC[C@H]([CH]1CC[CH]2[C@]1(C)CC[CH]1[C@]32O[C@@H]3C[CH]2[C@]1(C)CC[C@@H](C2)O)C)C JUEGMZBKIWIYAP-AIHIOHONSA-N InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-26(21,5)14-12-23-25(4)13-11-20(28)15-19(25)16-24-27(22,23)29-24/h17-24,28H,6-16H2,1-5H3/t18-,19?,20+,21?,22?,23?,24-,25+,26-,27+/m1/s1 CPD-14199 cpd24219 MNXM30243 (+)-alpha-curcumene (+)-alpha-curcumene C15H22 202 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC[C@@H](c1ccc(cc1)C)C)C VMYXUZSZMNBRCN-CQSZACIVSA-N HMDB59878;HMDB61838 10225;62757 InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3/t14-/m1/s1 C09649 CPD-11391;CPD-14200;CPD-14201 cpd24220 MNXM105347 gentamicin A2e gentamicin A2e C18H38N3O11 469 ModelSEED 3 1 0 null 0 10000000 10000000 null null null [NH3+][C@@H]1C[C@H]([NH3+])[C@H]([C@@H]([C@H]1O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O[C@H]1O[C@H]([CH](O)C)[C@H]([C@@H]([C@H]1[NH3+])O)O AMZLXMARJVOBPW-ZMIZJJJXSA-Q InChI=1S/C18H35N3O11/c1-4(22)14-11(26)10(25)8(21)17(30-14)31-15-5(19)2-6(20)16(13(15)28)32-18-12(27)9(24)7(23)3-29-18/h4-18,22-28H,2-3,19-21H2,1H3/p+3/t4?,5-,6+,7+,8+,9-,10+,11-,12+,13-,14+,15+,16-,17+,18+/m0/s1 CPD-14208 cpd24221 MNXM98396 gentamicin C2a gentamicin C2a C20H46N5O7 463 ModelSEED 5 1 0 null 0 10000000 10000000 null null null C[NH2+][C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H]([NH3+])C[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@@H](CC[C@H]1[NH3+])[C@@H]([NH3+])C)[NH3+] XUFIWSHGXVLULG-BSBKYKEKSA-S InChI=1S/C20H41N5O7/c1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19/h8-19,25-28H,4-7,21-24H2,1-3H3/p+5/t8-,9+,10-,11+,12-,13-,14+,15+,16-,17+,18+,19+,20-/m0/s1 C21270 CPD-14212 cpd24222 MNXM105348 gentamicin B gentamicin B C19H42N4O10 482 ModelSEED 4 1 0 null 0 10000000 10000000 null null null [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O[C@H]2OC[C@]([C@@H]([C@H]2O)[NH2+]C)(C)O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)O RHRAMPXHWHSKQB-GGEUKFTFSA-R InChI=1S/C19H38N4O10/c1-19(29)5-30-17(13(28)16(19)23-2)32-14-6(21)3-7(22)15(12(14)27)33-18-11(26)10(25)9(24)8(4-20)31-18/h6-18,23-29H,3-5,20-22H2,1-2H3/p+4/t6-,7+,8-,9-,10+,11-,12-,13-,14+,15-,16-,17-,18-,19+/m1/s1 CPD-14217 cpd24223 MNXM105349 gentamicin B1 gentamicin B1 C20H44N4O10 496 ModelSEED 4 1 0 null 0 10000000 10000000 null null null C[NH2+][C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H]([NH3+])C[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@H]([CH]([NH3+])C)[C@H]([C@@H]([C@H]1O)O)O)[NH3+] ABCLPPNEPBAKRL-YVAQTOMNSA-R InChI=1S/C20H40N4O10/c1-6(21)14-10(26)9(25)11(27)19(32-14)34-16-8(23)4-7(22)15(12(16)28)33-18-13(29)17(24-3)20(2,30)5-31-18/h6-19,24-30H,4-5,21-23H2,1-3H3/p+4/t6?,7-,8+,9+,10+,11-,12-,13-,14-,15+,16-,17-,18-,19-,20+/m1/s1 CPD-14218 cpd24224 MNXM64859 1-nonadecene 1-nonadecene C19H38 266 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC=C NHLUYCJZUXOUBX-UHFFFAOYSA-N 64503 InChI=1S/C19H38/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3H,1,4-19H2,2H3 CPD-14220 cpd24225 MNXM33762 18-methyl-1-nonadecene 18-methyl-1-nonadecene C20H40 280 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CCCCCCCCCCCCCCCCC(C)C MIFZKKJXDFCYRZ-UHFFFAOYSA-N 64507 InChI=1S/C20H40/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)3/h4,20H,1,5-19H2,2-3H3 CPD-14221 cpd24226 MNXM33626 17-methyl-1-nonadecene 17-methyl-1-nonadecene C20H40 280 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CCCCCCCCCCCCCCC[CH](CC)C NRDJNVMOHMXHHB-UHFFFAOYSA-N 64508 InChI=1S/C20H40/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(3)5-2/h4,20H,1,5-19H2,2-3H3 CPD-14222 cpd24227 MNXM56116 1-heptadecene 1-heptadecene C17H34 238 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC=C ADOBXTDBFNCOBN-UHFFFAOYSA-N 64502;77508 InChI=1S/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3H,1,4-17H2,2H3 CPD-14223 cpd24228 MNXM73149 1-pentadecene 1-pentadecene C15H30 210 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC=C PJLHTVIBELQURV-UHFFFAOYSA-N HMDB31082 77506;64501 InChI=1S/C15H30/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3H,1,4-15H2,2H3 CPD-14227 cpd24229 MNXM101283 1-hexadecene 1-hexadecene C16H32 224 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCC=C GQEZCXVZFLOKMC-UHFFFAOYSA-N 77507 InChI=1S/C16H32/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3H,1,4-16H2,2H3 CPD-14228 cpd24230 MNXM65286 1-octadecene 1-octadecene C18H36 252 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCC=C CCCMONHAUSKTEQ-UHFFFAOYSA-N 30824 InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3H,1,4-18H2,2H3 CPD-14229 cpd24231 MNXM101281 1-heneicosene 1-heneicosene C21H42 294 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCC=C JTOGFHAZQVDOAO-UHFFFAOYSA-N InChI=1S/C21H42/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3H,1,4-21H2,2H3 CPD-14230 cpd24232 MNXM724823 eicosane eicosane C20H42 282 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCC CBFCDTFDPHXCNY-UHFFFAOYSA-N HMDB59909 43619;32929;43618 InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3 CPD-14231 cpd24233 MNXM101277 1-eicosadecene 1-eicosadecene C20H40 280 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCC=C VAMFXQBUQXONLZ-UHFFFAOYSA-N InChI=1S/C20H40/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3H,1,4-20H2,2H3 CPD-14232 cpd24234 MNXM101512 19-methyl-1-eicosadecene 19-methyl-1-eicosadecene C21H42 294 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CCCCCCCCCCCCCCCCCC(C)C YBPLKZNHCWRDMV-UHFFFAOYSA-N InChI=1S/C21H42/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3/h4,21H,1,5-20H2,2-3H3 CPD-14233 cpd24235 MNXM101492 17-methyl-1-octadecene 17-methyl-1-octadecene C19H38 266 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CCCCCCCCCCCCCCCC(C)C QFSPMMYUOXFQLF-UHFFFAOYSA-N InChI=1S/C19H38/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)3/h4,19H,1,5-18H2,2-3H3 CPD-14235 cpd24236 MNXM101471 16-methyl-1-heptadecene 16-methyl-1-heptadecene C18H36 252 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CCCCCCCCCCCCCCC(C)C YYKNUHDZGPGUAU-UHFFFAOYSA-N InChI=1S/C18H36/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)3/h4,18H,1,5-17H2,2-3H3 CPD-14236 cpd24237 MNXM101454 15-methyl-1-heptadecene 15-methyl-1-heptadecene C18H36 252 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CCCCCCCCCCCCC[CH](CC)C UAXCRWUQMVWUSB-UHFFFAOYSA-N InChI=1S/C18H36/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(3)5-2/h4,18H,1,5-17H2,2-3H3 CPD-14237 cpd24238 MNXM45128 3,6,9,12,15,19,22,25,28-hentriacontanonaene 3,6,9,12,15,19,22,25,28-hentriacontanonaene C31H46 418 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC QBQCAYTWEQRERN-VHUCEKMMSA-N InChI=1S/C31H46/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29,31H,3-4,9-10,15-16,21-22,27-28,30H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29- CPD-14238 cpd24239 MNXM98445 hexadeca-4,7,10,13-tetraene-1-oyl-CoA hexadeca-4,7,10,13-tetraene-1-oyl-CoA C37H54N7O17P3S 997 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O JTUHLFLWSYGZLP-WADDQEABSA-J InChI=1S/C37H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h5-6,8-9,11-12,14-15,24-26,30-32,36,47-48H,4,7,10,13,16-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b6-5-,9-8-,12-11-,15-14-/t26-,30-,31-,32+,36-/m1/s1 CPD-14239 cpd24240 MNXM97328 hentriaconta-3,6,9,12,19,22,25,28-octaene-16-one-15-oyl-CoA hentriaconta-3,6,9,12,19,22,25,28-octaene-16-one-15-oyl-CoA C53H76N7O18P3S 1227 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C/C=C\C/C=C\C[CH](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC AOCPWDQONBMXFB-LAHCRWGNSA-J InChI=1S/C53H80N7O18P3S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41(61)40(30-28-26-24-22-20-18-16-14-12-10-8-6-2)52(66)82-35-34-55-43(62)32-33-56-50(65)47(64)53(3,4)37-75-81(72,73)78-80(70,71)74-36-42-46(77-79(67,68)69)45(63)51(76-42)60-39-59-44-48(54)57-38-58-49(44)60/h7-10,13-16,19-22,25-28,38-40,42,45-47,51,63-64H,5-6,11-12,17-18,23-24,29-37H2,1-4H3,(H,55,62)(H,56,65)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-4/b9-7-,10-8-,15-13-,16-14-,21-19-,22-20-,27-25-,28-26-/t40?,42-,45-,46-,47+,51-/m1/s1 CPD-14240 cpd24241 MNXM97561 hentriaconta-3,6,9,12,19,22,25,28-octaene-16-one-15-oate hentriaconta-3,6,9,12,19,22,25,28-octaene-16-one-15-oate C32H45O3 478 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[CH](C(=O)[O-])C/C=C\C/C=C\C/C=C\C/C=C\CC VOTCRAFVNCQSEW-CKKCRWTASA-M InChI=1S/C32H46O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)30(32(34)35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,30H,3-4,9-10,15-16,21-22,27-29H2,1-2H3,(H,34,35)/p-1/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24- CPD-14241 cpd24242 MNXM36740 3-oxo-myristate 3-oxo-myristate C14H25O3 242 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCC(=O)CC(=O)[O-] XLKOZYOVXNPWGT-UHFFFAOYSA-M HMDB10730 37270 InChI=1S/C14H26O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h2-12H2,1H3,(H,16,17)/p-1 CPD-14242 cpd24243 MNXM98441 hentriaconta-3,6,9,12,19,22,25,28-octaene-16-one hentriaconta-3,6,9,12,19,22,25,28-octaene-16-one C31H46O 434 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC SHEUZXKTWNTOSU-CKKCRWTASA-N InChI=1S/C31H46O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26H,3-4,9-10,15-16,21-22,27-30H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24- CPD-14243 cpd24244 MNXM33550 4,7,10,13-hexadecatetraeneoate 4,7,10,13-hexadecatetraeneoate C16H23O2 248 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[O-] IVTCJQZAGWTMBZ-LTKCOYKYSA-M 83030 InChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4,6-7,9-10,12-13H,2,5,8,11,14-15H2,1H3,(H,17,18)/p-1/b4-3-,7-6-,10-9-,13-12- CPD-14244 cpd24245 MNXM97374 16-hydroxy-hentriaconta-3,6,9,12,19,22,25,28-octaene-15-oyl-CoA 16-hydroxy-hentriaconta-3,6,9,12,19,22,25,28-octaene-15-oyl-CoA C53H78N7O18P3S 1229 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C/C=C\C/C=C\C[CH](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)[CH](CC/C=C\C/C=C\C/C=C\C/C=C\CC)O NNHHXZALCNYLSZ-KHRIRXQQSA-J InChI=1S/C53H82N7O18P3S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41(61)40(30-28-26-24-22-20-18-16-14-12-10-8-6-2)52(66)82-35-34-55-43(62)32-33-56-50(65)47(64)53(3,4)37-75-81(72,73)78-80(70,71)74-36-42-46(77-79(67,68)69)45(63)51(76-42)60-39-59-44-48(54)57-38-58-49(44)60/h7-10,13-16,19-22,25-28,38-42,45-47,51,61,63-64H,5-6,11-12,17-18,23-24,29-37H2,1-4H3,(H,55,62)(H,56,65)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-4/b9-7-,10-8-,15-13-,16-14-,21-19-,22-20-,27-25-,28-26-/t40?,41?,42-,45-,46-,47+,51-/m1/s1 CPD-14245 cpd24246 MNXM97026 UDP-2,4-diacetamido-2,4,6-trideoxy-alpha-D-glucopyranose UDP-2,4-diacetamido-2,4,6-trideoxy-alpha-D-glucopyranose C19H28N4O16P2 632 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)NC(=O)C)C)OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-] KCAODEOZHCZEBC-TUHJILAWSA-L 67134;67178 InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/p-2/t7-,10-,12-,13-,14-,15+,16-,17-,18-/m1/s1 C20357 CPD-14248 cpd24247 MNXM179353 1,8-heptadecadiene 1,8-heptadecadiene C17H32 236 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCC=C ZCNSOBXQEHNQMJ-BMRADRMJSA-N InChI=1S/C17H32/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,15,17H,1,4-14,16H2,2H3/b17-15+ cpd24248 MNXM179351 1,8,11-heptadecatriene 1,8,11-heptadecatriene C17H30 234 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCC=C XFZBIINLEPBMDY-FAHPUHHFSA-N InChI=1S/C17H30/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,12,14-15,17H,1,4-11,13,16H2,2H3/b14-12+,17-15+ cpd24249 MNXM179350 1,8,11,14-heptadecatetraene 1,8,11,14-heptadecatetraene C17H28 232 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CCCCCC/C=C\C/C=C\C/C=C\CC JXRNMQDTJAQLAQ-LIFWOIOZSA-N InChI=1S/C17H28/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,6,8,12,14-15,17H,1,4-5,7,9-11,13,16H2,2H3/b8-6+,14-12+,17-15+ cpd24250 MNXM101185 1,14-nonadecadiene 1,14-nonadecadiene C19H36 264 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CCCCCCCCCCCC/C=C/CCCC MYTTWBLCPBFMFR-ZRDIBKRKSA-N InChI=1S/C19H36/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3,10,12H,1,4-9,11,13-19H2,2H3/b12-10+ CPD-14252 cpd24251 MNXM571213 N,N'-diacetylbacillosaminyl-alpha1-diphospho-di-trans,octa-cis-undecaprenol N,N'-diacetylbacillosaminyl-alpha1-diphospho-di-trans,octa-cis-undecaprenol C65H106N2O11P2 1154 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(OP(=O)(O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1NC(=O)C)O)NC(=O)C)[O-])[O-])/C)/C)/C)/CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C IUPUBECBZWCNJL-ZDZMOQGCSA-L InChI=1S/C65H108N2O11P2/c1-48(2)26-16-27-49(3)28-17-29-50(4)30-18-31-51(5)32-19-33-52(6)34-20-35-53(7)36-21-37-54(8)38-22-39-55(9)40-23-41-56(10)42-24-43-57(11)44-25-45-58(12)46-47-75-79(71,72)78-80(73,74)77-65-63(67-61(15)69)64(70)62(59(13)76-65)66-60(14)68/h26,28,30,32,34,36,38,40,42,44,46,59,62-65,70H,16-25,27,29,31,33,35,37,39,41,43,45,47H2,1-15H3,(H,66,68)(H,67,69)(H,71,72)(H,73,74)/p-2/b49-28+,50-30+,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-,58-46-/t59-,62-,63-,64+,65-/m1/s1 cpd24252 MNXM587419 N-acetylgalactosaminyl-alpha1,3-N,N'-diacetylbacillosaminyl-alpha1-diphospho-di-trans,octa-cis-undecaprenol N-acetylgalactosaminyl-alpha1,3-N,N'-diacetylbacillosaminyl-alpha1-diphospho-di-trans,octa-cis-undecaprenol C73H119N3O16P2 1357 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]2NC(=O)C)C)OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@H]1O)O)NC(=O)C XKBQJSBUHZIVDD-KOKWGDIHSA-L InChI=1S/C73H121N3O16P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-87-93(83,84)92-94(85,86)91-73-68(76-64(16)80)71(66(61(13)88-73)74-62(14)78)90-72-67(75-63(15)79)70(82)69(81)65(49-77)89-72/h27,29,31,33,35,37,39,41,43,45,47,61,65-73,77,81-82H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,74,78)(H,75,79)(H,76,80)(H,83,84)(H,85,86)/p-2/b51-29+,52-31+,53-33+,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,65-,66-,67-,68-,69+,70-,71+,72?,73?/m1/s1 cpd24253 MNXM174108 (N-acetylgalactosaminyl)2-N,N'-diacetylbacillosaminyl-diphospho-di-trans,octa-cis-undecaprenol (N-acetylgalactosaminyl)2-N,N'-diacetylbacillosaminyl-diphospho-di-trans,octa-cis-undecaprenol C81H132N4O21P2 1560 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]2NC(=O)C)C)OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@H]1O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C YKMPJLRXZZMPEK-YISRUVGLSA-L InChI=1S/C81H134N4O21P2/c1-52(2)28-18-29-53(3)30-19-31-54(4)32-20-33-55(5)34-21-35-56(6)36-22-37-57(7)38-23-39-58(8)40-24-41-59(9)42-25-43-60(10)44-26-45-61(11)46-27-47-62(12)48-49-99-107(95,96)106-108(97,98)105-81-73(85-67(17)91)78(70(63(13)100-81)82-64(14)88)104-80-72(84-66(16)90)76(94)77(69(51-87)102-80)103-79-71(83-65(15)89)75(93)74(92)68(50-86)101-79/h28,30,32,34,36,38,40,42,44,46,48,63,68-81,86-87,92-94H,18-27,29,31,33,35,37,39,41,43,45,47,49-51H2,1-17H3,(H,82,88)(H,83,89)(H,84,90)(H,85,91)(H,95,96)(H,97,98)/p-2/b53-30+,54-32+,55-34+,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-,62-48-/t63-,68-,69-,70-,71-,72-,73-,74+,75-,76-,77+,78+,79-,80-,81+/m1/s1 cpd24254 MNXM174109 (N-acetylgalactosaminyl)5-N,N'-diacetylbacillosaminyl-diphospho-di-trans,octa-cis-undecaprenol (N-acetylgalactosaminyl)5-N,N'-diacetylbacillosaminyl-diphospho-di-trans,octa-cis-undecaprenol C105H171N7O36P2 2169 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]2NC(=O)C)C)OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@H]1O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C YGYQMWIRLGPSQQ-QOOOIWNGSA-K InChI=1S/C105H173N7O36P2/c1-58(2)31-21-32-59(3)33-22-34-60(4)35-23-36-61(5)37-24-38-62(6)39-25-40-63(7)41-26-42-64(8)43-27-44-65(9)45-28-46-66(10)47-29-48-67(11)49-30-50-68(12)51-52-135-149(131,132)148-150(133,134)147-105-88(112-76(20)124)99(82(69(13)136-105)106-70(14)118)146-104-87(111-75(19)123)94(130)98(81(57-117)141-104)145-103-86(110-74(18)122)93(129)97(80(56-116)140-103)144-102-85(109-73(17)121)92(128)96(79(55-115)139-102)143-101-84(108-72(16)120)91(127)95(78(54-114)138-101)142-100-83(107-71(15)119)90(126)89(125)77(53-113)137-100/h31,33,35,37,39,41,43,45,47,49,51,69,77-105,113-117,125-130H,21-30,32,34,36,38,40,42,44,46,48,50,52-57H2,1-20H3,(H,106,118)(H,107,119)(H,108,120)(H,109,121)(H,110,122)(H,111,123)(H,112,124)(H,131,132)(H,133,134)/p-3/b59-33+,60-35+,61-37+,62-39-,63-41-,64-43-,65-45-,66-47-,67-49-,68-51-/t69-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89+,90-,91-,92-,93-,94-,95+,96+,97+,98+,99+,100+,101-,102+,103-,104-,105+/m1/s1 cpd24255 MNXM174107 (N-acetylgalactosaminyl)2-(glucosaminyl)N-acetylgalactosaminyl-(N-acetylgalactosaminyl)2- N,N'-diacetylbacillosaminyl-diphospho-di-trans,octa-cis-undecaprenol (N-acetylgalactosaminyl)2-(glucosaminyl)N-acetylgalactosaminyl-(N-acetylgalactosaminyl)2- N,N'-diacetylbacillosaminyl-diphospho-di-trans,octa-cis-undecaprenol C111H181N7O41P2 2331 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]2NC(=O)C)C)OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@H]1O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C UNWLHBGOABGYBQ-VXCGPGGWSA-K InChI=1S/C111H183N7O41P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)51-52-144-160(140,141)159-161(142,143)158-110-89(117-76(19)130)103(84(70(13)145-110)112-71(14)125)156-108-88(116-75(18)129)96(137)100(81(56-122)150-108)153-106-86(114-73(16)127)94(135)101(82(57-123)148-106)154-109-90(118-77(20)131)104(157-111-98(139)97(138)92(133)79(54-120)147-111)102(83(58-124)151-109)155-107-87(115-74(17)128)95(136)99(80(55-121)149-107)152-105-85(113-72(15)126)93(134)91(132)78(53-119)146-105/h31,33,35,37,39,41,43,45,47,49,51,70,78-111,119-124,132-139H,21-30,32,34,36,38,40,42,44,46,48,50,52-58H2,1-20H3,(H,112,125)(H,113,126)(H,114,127)(H,115,128)(H,116,129)(H,117,130)(H,118,131)(H,140,141)(H,142,143)/p-3/b60-33+,61-35+,62-37+,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-51-/t70-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92-,93-,94-,95-,96-,97+,98-,99+,100+,101+,102+,103+,104-,105?,106?,107?,108?,109?,110?,111?/m1/s1 cpd24256 MNXM165153 showacene showacene C31H52 424 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC(/C=C/[CH](CC/C=C(/CC[CH](C(=C)C)C)\C)C)(CC/C=C(/CCC=C(C)C)\C)C FJYZTSTYDFHWJY-PFRWBQKDSA-N InChI=1S/C31H52/c1-11-31(10,23-14-19-27(6)16-12-15-25(2)3)24-22-29(8)18-13-17-28(7)20-21-30(9)26(4)5/h11,15,17,19,22,24,29-30H,1,4,12-14,16,18,20-21,23H2,2-3,5-10H3/b24-22+,27-19+,28-17+ CPD-14261 cpd24257 MNXM97028 dimethylbotryococcene dimethylbotryococcene C32H54 438 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC(/C=C/[CH](CC/C=C(/CC[CH](C(=C)C)C)\C)C)(CC/C=C(/CC[CH](C(=C)C)C)\C)C YIERDWVPDSIPLW-HDQHPOANSA-N 70865 InChI=1S/C32H54/c1-12-32(11,23-14-17-28(7)19-21-31(10)26(4)5)24-22-29(8)16-13-15-27(6)18-20-30(9)25(2)3/h12,15,17,22,24,29-31H,1-2,4,13-14,16,18-21,23H2,3,5-11H3/b24-22+,27-15+,28-17+/t29-,30?,31?,32-/m1/s1 C20435 CPD-14262 cpd24258 MNXM97058 monomethylsqualene monomethylsqualene C31H52 424 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C/CC/C=C(/CC/C=C(\CC[CH](C(=C)C)C)/C)\C)/CC/C=C(/CCC=C(C)C)\C ANCCRFGXJYBRIW-SKQHXPRYSA-N 70860 InChI=1S/C31H52/c1-25(2)15-12-18-29(7)21-13-19-27(5)16-10-11-17-28(6)20-14-22-30(8)23-24-31(9)26(3)4/h15-17,21-22,31H,3,10-14,18-20,23-24H2,1-2,4-9H3/b27-16+,28-17+,29-21+,30-22+ C20411 CPD-14263 cpd24259 MNXM97068 dimethylsqualene dimethylsqualene C32H54 438 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH](C(=C)C)CC/C(=C/CC/C(=C\CC/C=C(/CC/C=C(\CC[CH](C(=C)C)C)/C)\C)/C)/C LYHFPFHWBXEUPX-AHFVBISTSA-N 70861 InChI=1S/C32H54/c1-25(2)31(9)23-21-29(7)19-13-17-27(5)15-11-12-16-28(6)18-14-20-30(8)22-24-32(10)26(3)4/h15-16,19-20,31-32H,1,3,11-14,17-18,21-24H2,2,4-10H3/b27-15+,28-16+,29-19+,30-20+ C20412 CPD-14264 cpd24260 MNXM39635 (9Z)-tricos-9-ene (9Z)-tricos-9-ene C23H46 322 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C\CCCCCCCC IGOWHGRNPLFNDJ-ZPHPHTNESA-N InChI=1S/C23H46/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-23H2,1-2H3/b19-17- CPD-14266 cpd24261 MNXM22837 (15Z)-tetracos-15-enal (15Z)-tetracos-15-enal C24H46O 350 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCCCCCCCC=O FOJRCTPWZIJOIP-KTKRTIGZSA-N InChI=1S/C24H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25/h9-10,24H,2-8,11-23H2,1H3/b10-9- CPD-14267 cpd24262 MNXM97917 arachidoyl dodecanoate arachidoyl dodecanoate C32H64O2 480 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC GFFYHZLIDINABP-UHFFFAOYSA-N InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32(33)34-31-29-27-25-23-14-12-10-8-6-4-2/h3-31H2,1-2H3 CPD-14270 cpd24263 MNXM36762 3-oxo-arachidoyl-CoA 3-oxo-arachidoyl-CoA C41H68N7O18P3S 1075 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O FYBVHNZJDVUVLJ-IBYUJNRCSA-J HMDB60190;HMDB62369 52327;65115 InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-28,30,34-36,40,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/t30-,34-,35-,36+,40-/m1/s1 CE2251 CPD-14271 cpd24264 MNXM36773 3-oxo-lignoceroyl-CoA 3-oxo-lignoceroyl-CoA C45H76N7O18P3S 1131 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O JJSJTIWFKNSCHC-JBKAVQFISA-J HMDB60238 52329;73977 InChI=1S/C45H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-32,34,38-40,44,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t34-,38-,39-,40+,44-/m1/s1 CE2253 CPD-14273 cpd24265 MNXM36758 3-oxo-cerotoyl-CoA 3-oxo-cerotoyl-CoA C47H80N7O18P3S 1159 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O VOMUIFOBQMYJPJ-CPIGOPAHSA-J HMDB60241;HMDB62371 390241;548797 52977;52370;52959;73980 InChI=1S/C47H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-34,36,40-42,46,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-4/t36-,40-,41-,42+,46-/m1/s1 3ohxccoa CPD-14274 cpd24266 MNXM36530 (3R)-3-hydroxy-arachidoyl-CoA (3R)-3-hydroxy-arachidoyl-CoA C41H70N7O18P3S 1077 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O KNSVYMFEJLUJST-AFMYZWIISA-J HMDB60191 76373;76453 InChI=1S/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-30,34-36,40,49,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/t29-,30-,34-,35-,36+,40-/m1/s1 CPD-14275 cpd24267 MNXM162568 (3R)-3-hydroxy-behenoyl-CoA (3R)-3-hydroxy-behenoyl-CoA C43H74N7O18P3S 1105 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O VNJQSRVXTRJVAZ-NGZXMKLGSA-J HMDB60216 52325;71456;76375;76459 InChI=1S/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-32,36-38,42,51,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/t31?,32-,36-,37-,38+,42-/m1/s1 CE2246 CPD-14276 cpd24268 MNXM36558 (3R)-3-hydroxy-lignoceroyl-CoA (3R)-3-hydroxy-lignoceroyl-CoA C45H78N7O18P3S 1133 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O QIBKBVRVOFIKLN-YSOWJFSKSA-J HMDB60240 52326;65051;76377;76463 InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t33-,34-,38-,39-,40+,44-/m1/s1 CE2249 CPD-14277 cpd24269 MNXM162513 (3R)-3-hydroxy-cerotoyl-CoA (3R)-3-hydroxy-cerotoyl-CoA C47H82N7O18P3S 1161 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O GBMJOTOUUWGTIA-CSLACTSSSA-J 76378;76465 InChI=1S/C47H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,55,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-4/t35-,36-,40-,41-,42+,46-/m1/s1 CPD-14278 cpd24270 MNXM22115 (2E)-arachidoenoyl-CoA (2E)-arachidoenoyl-CoA C41H68N7O17P3S 1059 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O ROOFWBIMBMJYGA-DSAUMYHJSA-J HMDB62227 74691;75061 InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h20-21,28-30,34-36,40,51-52H,4-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b21-20+/t30-,34-,35-,36+,40-/m1/s1 CPD-14280 cpd24271 MNXM97615 (2E)-docosenoyl-CoA (2E)-docosenoyl-CoA C43H72N7O17P3S 1087 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O KRTIFNFQCJTGMV-DYAVHEMFSA-J HMDB62226 5695976 74692;75064;85880 InChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h22-23,30-32,36-38,42,53-54H,4-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b23-22+/t32-,36-,37-,38+,42-/m1/s1 CE2242 CPD-14281 cpd24272 MNXM97616 (2E)-lignocerenoyl-CoA (2E)-lignocerenoyl-CoA C45H76N7O17P3S 1115 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O UVJKZCSQLMWPMV-LQJAWXTISA-J HMDB62231 74693;75068 InChI=1S/C45H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h24-25,32-34,38-40,44,55-56H,4-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b25-24+/t34-,38-,39-,40+,44-/m1/s1 CPD-14282 cpd24273 MNXM114303 (2E)-cerotenoyl-CoA (2E)-cerotenoyl-CoA C47H80N7O17P3S 1143 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O GGUUXBBWTGIIGE-KESUDTCVSA-J HMDB62228 390249 52975;74281 InChI=1S/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h26-27,34-36,40-42,46,57-58H,4-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-4/b27-26+/t36-,40-,41-,42+,46-/m1/s1 hxc2coa CPD-14283 cpd24274 MNXM97457 C33 botryococcene C33 botryococcene C33H56 452 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC(/C=C/[CH](CC[CH](C(=C)CC[CH](C(=C)C)C)C)C)(CC/C=C(/CC[CH](C(=C)C)C)\C)C GUAPAZWRZCOQGT-JQUYWNEBSA-N InChI=1S/C33H56/c1-13-33(12,23-14-15-27(6)16-18-29(8)25(2)3)24-22-28(7)17-19-31(10)32(11)21-20-30(9)26(4)5/h13,15,22,24,28-31H,1-2,4,11,14,16-21,23H2,3,5-10,12H3/b24-22+,27-15+ CPD-14289 cpd24275 MNXM169521 (11Z)-eicos-11-enoyl-CoA (11Z)-eicos-11-enoyl-CoA C41H68N7O17P3S 1059 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O ZDRKXADSROCWCG-LURPFOQRSA-J InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,28-30,34-36,40,51-52H,4-10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b12-11-/t30-,34-,35-,36?,40-/m1/s1 cpd24276 MNXM11430 (13Z)-docos-13-enoyl-CoA (13Z)-docos-13-enoyl-CoA C43H72N7O17P3S 1087 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O OWGHRDKRIGXBJM-SPZFTOIUSA-J HMDB62217 74068;74106;80548 InChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h11-12,30-32,36-38,42,53-54H,4-10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b12-11-/t32-,36-,37-,38+,42-/m1/s1 C16531 CPD-14293 cpd24277 MNXM97555 galactosaminyl-alpha1,3-N,N'-diacetylbacillosaminyl-alpha1-diphospho-di-trans,octa-cis-undecaprenol galactosaminyl-alpha1,3-N,N'-diacetylbacillosaminyl-alpha1-diphospho-di-trans,octa-cis-undecaprenol C71H116N2O16P2 1316 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]2NC(=O)C)C)OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@H]1O)O)O ZFCXXZJITFLNKV-CSOCZSQUSA-L InChI=1S/C71H118N2O16P2/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-84-90(80,81)89-91(82,83)88-70-65(73-62(15)76)69(64(60(13)85-70)72-61(14)75)87-71-68(79)67(78)66(77)63(48-74)86-71/h26,28,30,32,34,36,38,40,42,44,46,60,63-71,74,77-79H,16-25,27,29,31,33,35,37,39,41,43,45,47-48H2,1-15H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)/p-2/b50-28+,51-30+,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-,59-46-/t60-,63-,64-,65-,66+,67+,68-,69+,70-,71-/m1/s1 CPD-14295 cpd24278 MNXM97367 (galactosaminyl)2-N,N'-diacetylbacillosaminyl-alpha1-diphospho-di-trans,octa-cis-undecaprenol (galactosaminyl)2-N,N'-diacetylbacillosaminyl-alpha1-diphospho-di-trans,octa-cis-undecaprenol C77H126N2O21P2 1478 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]2NC(=O)C)C)OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@H]1O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O YLBMEMMUCQFJPH-NOEXGETGSA-L InChI=1S/C77H128N2O21P2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)46-47-93-101(89,90)100-102(91,92)99-75-67(79-63(15)83)74(66(61(13)94-75)78-62(14)82)98-77-72(88)70(86)73(65(49-81)96-77)97-76-71(87)69(85)68(84)64(48-80)95-76/h26,28,30,32,34,36,38,40,42,44,46,61,64-77,80-81,84-88H,16-25,27,29,31,33,35,37,39,41,43,45,47-49H2,1-15H3,(H,78,82)(H,79,83)(H,89,90)(H,91,92)/p-2/b51-28+,52-30+,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-,60-46-/t61-,64-,65-,66-,67-,68+,69+,70-,71-,72-,73+,74+,75-,76-,77-/m1/s1 CPD-14296 cpd24279 MNXM97559 glucosaminyl-alpha1,3-N,N'-diacetylbacillosaminyl-alpha1-diphospho-di-trans,octa-cis-undecaprenol glucosaminyl-alpha1,3-N,N'-diacetylbacillosaminyl-alpha1-diphospho-di-trans,octa-cis-undecaprenol C71H116N2O16P2 1316 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]2NC(=O)C)C)OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O)O ZFCXXZJITFLNKV-JLZKOSBBSA-L InChI=1S/C71H118N2O16P2/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-84-90(80,81)89-91(82,83)88-70-65(73-62(15)76)69(64(60(13)85-70)72-61(14)75)87-71-68(79)67(78)66(77)63(48-74)86-71/h26,28,30,32,34,36,38,40,42,44,46,60,63-71,74,77-79H,16-25,27,29,31,33,35,37,39,41,43,45,47-48H2,1-15H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)/p-2/b50-28+,51-30+,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-,59-46-/t60-,63-,64-,65-,66-,67+,68-,69+,70-,71-/m1/s1 CPD-14297 cpd24280 MNXM97663 3-oxo-(11Z)-eicos-11-enoyl-CoA 3-oxo-(11Z)-eicos-11-enoyl-CoA C41H66N7O18P3S 1073 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O ASKKPQKSCFYPPP-FVLDFCIYSA-J 74011;74037 InChI=1S/C41H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h11-12,27-28,30,34-36,40,52-53H,4-10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b12-11-/t30-,34-,35-,36+,40-/m1/s1 CPD-14300 cpd24281 MNXM97625 (+)-6-exo-hydroxycamphor (+)-6-exo-hydroxycamphor C10H16O2 168 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@H]2C([C@]1(C)C(=O)C2)(C)C UNOCSJVDJYDPTN-FWWHASMVSA-N 64786;64787 InChI=1S/C10H16O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-7,11H,4-5H2,1-3H3/t6-,7+,10+/m1/s1 C20322;C20323 CPD-14180;CPD-14301 cpd24282 MNXM587792 N-methyl-D-alanine N-methyl-D-alanine C4H9NO2 103 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]([NH2+]C)C GDFAOVXKHJXLEI-GSVOUGTGSA-N InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m1/s1 CPD-14303 cpd24283 MNXM97143 6-oxocamphor 6-oxocamphor C10H14O2 166 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C[C@@H]2C([C@@]1(C)C(=O)C2)(C)C PCEVUTCFZAQRKV-UHFFFAOYSA-N 64893 InChI=1S/C10H14O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6H,4-5H2,1-3H3 C20320 CPD-14304 cpd24284 MNXM97141 (1S)-alpha-campholonate (enol form) (1S)-alpha-campholonate (enol form) C10H15O3 184 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@@H]1CC(=O)[CH](C1(C)C)C URJCZGFYOSRITQ-ZETCQYMHSA-M 64894;64899 InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h7,11H,4-5H2,1-3H3,(H,12,13)/p-1/t7-/m0/s1 C20324 CPD-14305 cpd24285 MNXM102289 [(1S,3R)-2,2,3-trimethyl-4-oxocyclopentyl]acetate [(1S,3R)-2,2,3-trimethyl-4-oxocyclopentyl]acetate C10H15O3 184 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@@H]1CC(=O)[C@@H](C1(C)C)C VRCGDJCVKWWRME-BQBZGAKWSA-M InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)/p-1/t6-,7-/m0/s1 CPD-14307 cpd24286 MNXM490144 [(1S,3S)-2,2,3-trimethyl-4-oxocyclopentyl]acetate [(1S,3S)-2,2,3-trimethyl-4-oxocyclopentyl]acetate C10H15O3 184 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@@H]1CC(=O)[C@H](C1(C)C)C VRCGDJCVKWWRME-RQJHMYQMSA-M InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)/p-1/t6-,7+/m1/s1 CPD-14308 cpd24287 MNXM97074 tetraprenyl-beta-curcumene tetraprenyl-beta-curcumene C35H56 476 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC[C@H](C1=CCC(=CC1)C)C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C JNKLTDAEXGOBGE-NLSUEFBUSA-N 64801 InChI=1S/C35H56/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-34(8)35-26-24-33(7)25-27-35/h14,16,18,20,22,24,27,34H,9-13,15,17,19,21,23,25-26H2,1-8H3/b29-16+,30-18+,31-20+,32-22+/t34-/m1/s1 C20276 CPD-14310 cpd24288 MNXM97170 sporulenol sporulenol C35H58O 494 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CCC(=CC1)[C@@H](CC[CH]1[C@](C)(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)C XKBZJGQFALBSTF-HVUBKZQBSA-N 67182 InChI=1S/C35H58O/c1-24-10-13-26(14-11-24)25(2)12-15-30-34(7)22-17-28-32(5)20-9-19-31(3,4)27(32)16-21-33(28,6)29(34)18-23-35(30,8)36/h10,14,25,27-30,36H,9,11-13,15-23H2,1-8H3/t25-,27+,28-,29+,30-,32+,33-,34+,35-/m1/s1 C20475 CPD-14311 cpd24289 MNXM97168 miltiradiene miltiradiene C20H32 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(C1=CCC2=C(C1)CC[C@@H]1[C@]2(C)CCCC1(C)C)C BGVUIJDZTQIJIO-AZUAARDMSA-N 65037 InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,14,18H,6,8-13H2,1-5H3/t18-,20+/m0/s1 C20711 CPD-14312 cpd24290 MNXM496701 bisphosphatidylglycerol bisphosphatidylglycerol null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd24291 MNXM98206 deoxyviolacein deoxyviolacein C20H13N3O2 327 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1NC(=C/C/1=C/1\C(=O)Nc2c1cccc2)c1c[nH]c2c1cccc2 OJUJNNKCVPCATE-QGOAFFKASA-N 131915 InChI=1S/C20H13N3O2/c24-19-13(18-12-6-2-4-8-16(12)22-20(18)25)9-17(23-19)14-10-21-15-7-3-1-5-11(14)15/h1-10,21H,(H,22,25)(H,23,24)/b18-13+ C21133 CPD-14318 cpd24292 MNXM97338 protoviolaceinate protoviolaceinate C21H14N3O3 357 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Oc1ccc2c(c1)c(c[nH]2)c1cc(c([nH]1)C(=O)[O-])c1c[nH]c2c1cccc2 HNIIMOJBRIPGHJ-UHFFFAOYSA-M 90897;90898 InChI=1S/C21H15N3O3/c25-11-5-6-18-13(7-11)16(10-23-18)19-8-14(20(24-19)21(26)27)15-9-22-17-4-2-1-3-12(15)17/h1-10,22-25H,(H,26,27)/p-1 C21134 CPD-14319 cpd24293 MNXM97268 protodeoxyviolaceinate protodeoxyviolaceinate C21H14N3O2 341 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1[nH]c(cc1c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2 SFLGFRJGKHRRID-UHFFFAOYSA-M 90906;90907 InChI=1S/C21H15N3O2/c25-21(26)20-14(15-10-22-17-7-3-1-5-12(15)17)9-19(24-20)16-11-23-18-8-4-2-6-13(16)18/h1-11,22-24H,(H,25,26)/p-1 C21131 CPD-14320 cpd24294 MNXM98919 proviolacein proviolacein C20H13N3O2 327 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc2c(c1)c(c[nH]2)C1=NC(=O)C(=C1)c1c[nH]c2c1cccc2 AEUPUFUMWGIQGG-UHFFFAOYSA-N 131916 InChI=1S/C20H13N3O2/c24-11-5-6-18-13(7-11)16(10-22-18)19-8-14(20(25)23-19)15-9-21-17-4-2-1-3-12(15)17/h1-10,21-22,24H CPD-14321 cpd24295 MNXM98911 prodeoxyviolacein prodeoxyviolacein C20H13N3O 311 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1N=C(C=C1c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2 FJERIADMHRRYAW-UHFFFAOYSA-N InChI=1S/C20H13N3O/c24-20-14(15-10-21-17-7-3-1-5-12(15)17)9-19(23-20)16-11-22-18-8-4-2-6-13(16)18/h1-11,21-22H CPD-14322 cpd24296 MNXM97503 deoxyviolaceinate deoxyviolaceinate C21H14N3O3 357 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1[nH]c(cc1c1c(O)[nH]c2c1cccc2)c1c[nH]c2c1cccc2 YNGCGCMGWQFYIK-UHFFFAOYSA-M 90909;90910 InChI=1S/C21H15N3O3/c25-20-18(12-6-2-4-8-16(12)24-20)13-9-17(23-19(13)21(26)27)14-10-22-15-7-3-1-5-11(14)15/h1-10,22-25H,(H,26,27)/p-1 C21132 CPD-14323 cpd24297 MNXM97621 violaceinate violaceinate C21H14N3O4 373 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Oc1ccc2c(c1)c(c[nH]2)c1[nH]c(c(c1)c1c(O)[nH]c2c1cccc2)C(=O)[O-] AVEFAUDTSHGJQO-UHFFFAOYSA-M 90899;90900 InChI=1S/C21H15N3O4/c25-10-5-6-15-12(7-10)14(9-22-15)17-8-13(19(23-17)21(27)28)18-11-3-1-2-4-16(11)24-20(18)26/h1-9,22-26H,(H,27,28)/p-1 C21135 CPD-14324 cpd24298 MNXM31107 (3S)-11-cis-3-hydroxyretinal (3S)-11-cis-3-hydroxyretinal C20H28O2 300 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C=C(/C=C\C=C(\C=C\C1=C(C)C[C@@H](CC1(C)C)O)/C)\C QPRQNCDEPWLQRO-GQSKFBJNSA-N 52227 InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+/t18-/m0/s1 C20428 CPD-14328 cpd24299 MNXM33104 (3R)-11-cis-3-hydroxyretinal (3R)-11-cis-3-hydroxyretinal C20H28O2 300 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C=C(/C=C\C=C(\C=C\C1=C(C)C[C@H](CC1(C)C)O)/C)\C QPRQNCDEPWLQRO-NIKQCJNBSA-N 66898;81574 InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+/t18-/m1/s1 C18195 CPD-14329 cpd24300 MNXM101073 (4R)-4-hydroxy-11-cis-retinal (4R)-4-hydroxy-11-cis-retinal C21H30O 298 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C=C(/C=C\C=C(\C=C\C1=C(C)[C@H](C)CCC1(C)C)/C)\C CQQHREZJJCEPAW-BPYOLVTBSA-N InChI=1S/C21H30O/c1-16(8-7-9-17(2)13-15-22)10-11-20-19(4)18(3)12-14-21(20,5)6/h7-11,13,15,18H,12,14H2,1-6H3/b9-7-,11-10+,16-8+,17-13+/t18-/m1/s1 CPD-14331 cpd24301 MNXM6516 (3R)-all-trans-3-hydroxyretinal (3R)-all-trans-3-hydroxyretinal C20H28O2 300 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C)\C QPRQNCDEPWLQRO-ZCEAMUHZSA-N 52228;81575 InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m1/s1 C18196 CPD-14334 cpd24302 MNXM31123 (3S)-all-trans-3-hydroxyretinal (3S)-all-trans-3-hydroxyretinal C20H28O2 300 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@@H](CC1(C)C)O)\C)\C QPRQNCDEPWLQRO-IRVDFSNZSA-N 52229 InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m0/s1 C20429 CPD-14335 cpd24303 MNXM101050 (3R)-all-trans-3-hydroxyretinol (3R)-all-trans-3-hydroxyretinol C20H30O2 302 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C)\C OBODKGDXEIUEIH-ZCEAMUHZSA-N InChI=1S/C20H30O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-11,18,21-22H,12-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m1/s1 CPD-14337 cpd24304 MNXM101057 (3S)-all-trans-3-hydroxyretinol (3S)-all-trans-3-hydroxyretinol C20H30O2 302 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@@H](CC1(C)C)O)\C)\C OBODKGDXEIUEIH-IRVDFSNZSA-N InChI=1S/C20H30O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-11,18,21-22H,12-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m0/s1 CPD-14338 cpd24305 MNXM101044 (3R)-11-cis-3-hydroxyretinol (3R)-11-cis-3-hydroxyretinol C20H30O2 302 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC/C=C(/C=C\C=C(\C=C\C1=C(C)C[C@H](CC1(C)C)O)/C)\C OBODKGDXEIUEIH-NIKQCJNBSA-N InChI=1S/C20H30O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-11,18,21-22H,12-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+/t18-/m1/s1 CPD-14339 cpd24306 MNXM101056 (3S)-11-cis-3-hydroxyretinol (3S)-11-cis-3-hydroxyretinol C20H30O2 302 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC/C=C(/C=C\C=C(\C=C\C1=C(C)C[C@@H](CC1(C)C)O)/C)\C OBODKGDXEIUEIH-GQSKFBJNSA-N InChI=1S/C20H30O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-11,18,21-22H,12-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+/t18-/m0/s1 CPD-14340 cpd24307 MNXM97628 (+)-iso-italicene (+)-iso-italicene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=C[C@H]2[C@]3(CC1)[C@H](C)CC[C@@H]3C2(C)C BWAXOYJGXIEEOE-RGCMKSIDSA-N InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(15)14(3,4)13(15)9-10/h9,11-13H,5-8H2,1-4H3/t11-,12-,13-,15-/m1/s1 CPD-14342 cpd24308 MNXM97027 2-oxo-3-(5-oxofuran-2-ylidene)propanoate 2-oxo-3-(5-oxofuran-2-ylidene)propanoate C7H3O5 168 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1C=C/C(=C/C(=O)C(=O)[O-])/O1 DDHFXYAKWRQJJH-ARJAWSKDSA-M 65081;65114 InChI=1S/C7H4O5/c8-5(7(10)11)3-4-1-2-6(9)12-4/h1-3H,(H,10,11)/p-1/b4-3- C20366 CPD-14343 cpd24309 MNXM102050 2-amino-5-hydroxybenzoate 2-amino-5-hydroxybenzoate C7H6NO3 153 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Oc1ccc(c(c1)N)C(=O)[O-] DPELYVFAULJYNX-UHFFFAOYSA-M InChI=1S/C7H7NO3/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3,9H,8H2,(H,10,11)/p-1 CPD-14344 cpd24310 MNXM101983 4-nitroanthranilate 4-nitroanthranilate C7H5N2O4 182 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1ccc(cc1N)N(=O)=O UEALKTCRMBVTFN-UHFFFAOYSA-M 75335 InChI=1S/C7H6N2O4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,8H2,(H,10,11)/p-1 CPD-14345 cpd24311 MNXM108195 premithramycin A4 premithramycin A4 C40H56O18 824 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]([C@@H]1Cc2cc3cc(O)c(c(c3c(c2C(=O)[C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H](C1)O[C@@H]1O[C@H](C)[C@@H]([C@@H](C1)O[C@@H]1O[C@H](C)[C@H]([C@@](C1)(C)O)O)O)O)O)O)C)C(=O)[C@H]([C@H](O)C)O RKLDIEYPAUHSIH-ZJQPTLEKSA-N InChI=1S/C40H56O18/c1-14-22(42)10-20-8-19-9-21(37(52-7)36(49)31(44)15(2)41)38(35(48)29(19)34(47)28(20)30(14)43)58-26-12-23(32(45)17(4)54-26)56-25-11-24(33(46)16(3)53-25)57-27-13-40(6,51)39(50)18(5)55-27/h8,10,15-18,21,23-27,31-33,37-39,41-47,50-51H,9,11-13H2,1-7H3/t15-,16-,17-,18-,21+,23-,24-,25+,26+,27+,31+,32-,33+,37+,38+,39-,40+/m1/s1 CPD-14350 cpd24312 MNXM97602 premithramycin B lactone premithramycin B lactone C53H71O25 1108 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CO[C@@H]1C(=O)/C(=C(/O)\C)/OC(=O)[C@@]2([C@H]1Cc1cc3cc(O[C@@H]4O[C@H](C)[C@H]([C@@H](C4)O[C@H]4C[C@@H](O)[C@@H]([C@H](O4)C)O)O)c(c(c3c(c1C2=O)O)O)C)O[C@@H]1O[C@H](C)[C@H]([C@@H](C1)O[C@@H]1O[C@H](C)[C@@H]([C@@H](C1)O[C@@H]1O[C@H](C)[C@H]([C@@](C1)(C)O)O)O)O BWNNJKJJQAJRNH-ZGFWTYNKSA-N InChI=1S/C53H72O25/c1-18-29(73-34-14-30(42(58)21(4)69-34)74-33-13-28(55)41(57)20(3)68-33)12-26-10-25-11-27-48(67-9)46(62)47(19(2)54)77-51(65)53(27,50(64)39(25)45(61)38(26)40(18)56)78-36-16-32(44(60)23(6)71-36)75-35-15-31(43(59)22(5)70-35)76-37-17-52(8,66)49(63)24(7)72-37/h10,12,20-24,27-28,30-37,41-44,48-49,55-63,66H,11,13-17H2,1-9H3/t20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41-,42-,43+,44-,48+,49-,52+,53+/m1/s1 CPD-14354 cpd24313 MNXM97383 CPD-14356 CPD-14356 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)COP(=O)(OCC([C@H](C(=O)NCCC(=O)NCCSC(=O)Cc1cc2cc3cc(O)cc(c3c(c2c(c1C(=O)CC(=O)C)O)O)O)O)(C)C)[O-] CPD-14356 cpd24314 MNXM97278 CPD-14357 CPD-14357 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)COP(=O)(OCC([C@H](C(=O)NCCC(=O)NCCSC(=O)C(=O)c1cc2cc3cc(O)cc(c3c(c2c(c1C(=O)CC(=O)C)O)O)O)O)(C)C)[O-] CPD-14357 cpd24315 MNXM97358 CPD-14358 CPD-14358 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)COP(=O)(OCC([C@H](C(=O)NCCC(=O)NCCSC(=O)[C@H](c1cc2cc3cc(O)cc(c3c(c2c(c1C(=O)CC(=O)C)O)O)O)O)O)(C)C)[O-] CPD-14358 cpd24316 MNXM97363 (4S)-2-acetyl-3,4,8,10,11,12-hexahydroxy-1,4-dihydrotetracen-1-one (4S)-2-acetyl-3,4,8,10,11,12-hexahydroxy-1,4-dihydrotetracen-1-one C20H13O8 382 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Oc1cc(O)c2c(c1)cc1c(c2O)c(O)c2c(c1)[C@H](O)C(=O)/C(=C(\C)/[O-])/C2=O LFWFYKQYOBSMSB-INIZCTEOSA-L InChI=1S/C20H14O8/c1-6(21)12-17(25)15-10(16(24)20(12)28)4-8-2-7-3-9(22)5-11(23)13(7)18(26)14(8)19(15)27/h2-5,16,22-24,26-28H,1H3/p-2/t16-/m0/s1 CPD-14359 cpd24317 MNXM92970 4-demethylpremithracinone 4-demethylpremithracinone C20H14O9 400 ModelSEED -2 1 0 null 0 10000000 10000000 null null null Oc1cc(O)c2c(c1)cc1c(c2O)C(=O)[C@]2([C@@H](C1)[C@H](O)C(=C(C2=O)C(=O)C)[O-])O SYVXQNYIAZOFPG-KAFSRPFYSA-L InChI=1S/C20H16O9/c1-6(21)12-17(26)15(24)10-4-8-2-7-3-9(22)5-11(23)13(7)16(25)14(8)19(28)20(10,29)18(12)27/h2-5,10,15,22-26,28-29H,1H3/p-2/t10-,15-,20+/m0/s1 CPD-14360 cpd24318 MNXM65504 olivomycin A olivomycin A C58H84O26 1196 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@H]([C@H](O5)C)OC)[C@H]([C@H](O4)C)OC(=O)C)cc(c3c(c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@@H]3O[C@@H](C)[C@@H]([C@@](C3)(C)O)OC(=O)C(C)C)[C@@H]([C@H](O2)C)O)[C@@H]([C@H](O1)C)O)O)O)C(=O)[C@H]([C@H](O)C)O OCOLTXUAPMAMPP-AJVJTBPOSA-N 52511 InChI=1S/C58H84O26/c1-22(2)57(69)84-56-28(8)77-43(21-58(56,10)70)81-37-18-41(73-24(4)48(37)65)80-36-19-42(74-25(5)47(36)64)83-55-33(54(72-12)51(68)46(63)23(3)59)15-31-13-30-14-32(16-34(61)44(30)49(66)45(31)50(55)67)79-40-20-38(53(27(7)76-40)78-29(9)60)82-39-17-35(62)52(71-11)26(6)75-39/h13-14,16,22-28,33,35-43,46-48,52-56,59,61-66,70H,15,17-21H2,1-12H3/t23-,24-,25-,26-,27-,28+,33+,35-,36-,37-,38-,39-,40+,41+,42+,43+,46+,47-,48-,52+,53+,54+,55+,56+,58+/m1/s1 CPD-14363 cpd24319 MNXM104726 durhamycin A durhamycin A C62H92O28 1284 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH](c1c(O[C@H]2O[C@@H](C)[C@@H]([C@H](C2)O[C@@H]2C[C@H](O)[C@H]([C@@H](O2)C)O)O)cc2c(c1O)c(O)c1c(c2)C[CH]([CH](C1=O)O[C@H]1O[C@@H](C)[C@@H]([C@H](C1)O[C@H]1O[C@@H](C)[C@H]([C@H](C1)O[C@H]1O[C@@H](C)[C@@H]([C@H](C1)O[C@@H]1C[C@H](O)[C@H]([C@@H](O1)C)O)O)OC(=O)C)O)[CH](C(=O)[CH]([CH](O)C)O)OC)C GKQPKEYSNFSHDQ-JVYPXMHJSA-N 65814 InChI=1S/C62H92O28/c1-12-22(2)47-36(85-43-18-37(53(70)26(6)80-43)86-41-16-34(65)51(68)24(4)78-41)15-32-13-31-14-33(61(77-11)59(76)50(67)23(3)63)62(58(75)49(31)57(74)48(32)56(47)73)90-46-20-39(55(72)28(8)82-46)88-45-21-40(60(29(9)83-45)84-30(10)64)89-44-19-38(54(71)27(7)81-44)87-42-17-35(66)52(69)25(5)79-42/h13,15,22-29,33-35,37-46,50-55,60-63,65-74H,12,14,16-21H2,1-11H3/t22?,23?,24-,25-,26-,27-,28-,29-,33-,34-,35-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,50?,51-,52-,53-,54-,55-,60+,61?,62-/m1/s1 CPD-14364 cpd24320 MNXM97370 1-[4,5,7,10-tetrahydroxy-3-(3-oxobutanoyl)anthracen-2-yl]pentane-1,2,4-trione 1-[4,5,7,10-tetrahydroxy-3-(3-oxobutanoyl)anthracen-2-yl]pentane-1,2,4-trione C23H17O9 437 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=O)CC(=O)c1c(cc2c(c1O)c(O)c1c(c2)cc(cc1O)O)C(=O)/C(=C\C(=O)C)/O InChI=1S/C23H17O9/c1-9(24)3-15(27)20-14(21(30)17(29)4-10(2)25)7-12-5-11-6-13(26)8-16(28)18(11)22(31)19(12)23(20)32/h4-8,26,28,31-32H,3H2,1-2H3/q-1/CRV:4-1 CPD-14365 cpd24321 MNXM98910 premithramycinone G premithramycinone G C23H14O10 452 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CC(=O)CC(=O)C1(O)[CH](C(=O)C)C(=O)c2c1cc1c(c2O)C(=O)c2c(C1=O)cc(cc2O)[O-] GMCQTEXCKWTVCX-UHFFFAOYSA-L InChI=1S/C23H16O10/c1-7(24)3-14(28)23(33)12-6-11-16(21(31)17(12)22(32)18(23)8(2)25)20(30)15-10(19(11)29)4-9(26)5-13(15)27/h4-6,26-27,31-33H,3H2,1-2H3/p-2 CPD-14366 cpd24322 MNXM101990 4-phenylbutanoic acid 4-phenylbutanoic acid C10H11O2 164 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCCc1ccccc1 OBKXEAXTFZPCHS-UHFFFAOYSA-M HMDB00543 41500;64058;75317 InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)/p-1 CPD-14367 cpd24323 MNXM38290 5-phenylpentanoic acid 5-phenylpentanoic acid C11H13O2 178 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCCCc1ccccc1 BYHDDXPKOZIZRV-UHFFFAOYSA-M HMDB02043 40131 InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)/p-1 CPD-14368 cpd24324 MNXM106724 mithramycin SK mithramycin SK C51H74O23 1054 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]([C@@H]1Cc2cc3cc(O[C@@H]4O[C@H](C)[C@H]([C@@H](C4)O[C@H]4C[C@@H](O)[C@@H]([C@H](O4)C)O)O)c(c(c3c(c2C(=O)[C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H](C1)O[C@@H]1O[C@H](C)[C@@H]([C@@H](C1)O[C@@H]1O[C@H](C)[C@H]([C@@](C1)(C)O)O)O)O)O)O)C)[C@H](C(=O)C)O QASFUGDQTBFZKK-OXVVKBLASA-N InChI=1S/C51H74O23/c1-18-29(70-34-14-30(43(57)21(4)66-34)71-33-13-28(53)42(56)20(3)65-33)12-26-10-25-11-27(48(64-9)41(55)19(2)52)49(47(61)39(25)46(60)38(26)40(18)54)74-36-16-31(44(58)23(6)68-36)72-35-15-32(45(59)22(5)67-35)73-37-17-51(8,63)50(62)24(7)69-37/h10,12,20-24,27-28,30-37,41-45,48-50,53-60,62-63H,11,13-17H2,1-9H3/t20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,48+,49+,50-,51+/m1/s1 CPD-14369 cpd24325 MNXM106722 mithramycin SA mithramycin SA C49H69O23 1026 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CO[C@@H]([C@@H]1Cc2cc3cc(O[C@@H]4O[C@H](C)[C@H]([C@@H](C4)O[C@H]4C[C@@H](O)[C@@H]([C@H](O4)C)O)O)c(c(c3c(c2C(=O)[C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H](C1)O[C@@H]1O[C@H](C)[C@@H]([C@@H](C1)O[C@@H]1O[C@H](C)[C@H]([C@@](C1)(C)O)O)O)O)O)O)C)C(=O)[O-] ZXQJLBCJKMFMOL-KJKGEEEGSA-M InChI=1S/C49H70O23/c1-17-27(68-32-13-28(40(53)19(3)64-32)69-31-12-26(50)39(52)18(2)63-31)11-24-9-23-10-25(46(62-8)48(59)60)45(44(57)37(23)43(56)36(24)38(17)51)72-34-15-29(41(54)21(5)66-34)70-33-14-30(42(55)20(4)65-33)71-35-16-49(7,61)47(58)22(6)67-35/h9,11,18-22,25-26,28-35,39-42,45-47,50-56,58,61H,10,12-16H2,1-8H3,(H,59,60)/p-1/t18-,19-,20-,21-,22-,25-,26-,28-,29-,30-,31+,32+,33+,34+,35+,39-,40-,41-,42+,45+,46+,47-,49+/m1/s1 CPD-14370 cpd24326 MNXM106723 mithramycin SDK mithramycin SDK C51H72O23 1052 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]([C@@H]1Cc2cc3cc(O[C@@H]4O[C@H](C)[C@H]([C@@H](C4)O[C@H]4C[C@@H](O)[C@@H]([C@H](O4)C)O)O)c(c(c3c(c2C(=O)[C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H](C1)O[C@@H]1O[C@H](C)[C@@H]([C@@H](C1)O[C@@H]1O[C@H](C)[C@H]([C@@](C1)(C)O)O)O)O)O)O)C)C(=O)C(=O)C VBBQWKLBPKLXGJ-IIHQHQNCSA-N InChI=1S/C51H72O23/c1-18-29(70-34-14-30(43(57)21(4)66-34)71-33-13-28(53)42(56)20(3)65-33)12-26-10-25-11-27(48(64-9)41(55)19(2)52)49(47(61)39(25)46(60)38(26)40(18)54)74-36-16-31(44(58)23(6)68-36)72-35-15-32(45(59)22(5)67-35)73-37-17-51(8,63)50(62)24(7)69-37/h10,12,20-24,27-28,30-37,42-45,48-50,53-54,56-60,62-63H,11,13-17H2,1-9H3/t20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,42-,43-,44-,45+,48+,49+,50-,51+/m1/s1 CPD-14371 cpd24327 MNXM98559 1-naphthalenol, decahydro-1,4a-dimethyl-7-(1-methylethenyl)-, (1S,4aS,7R,8aS)- 1-naphthalenol, decahydro-1,4a-dimethyl-7-(1-methylethenyl)-, (1S,4aS,7R,8aS)- C15H26O 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=C)[C@@H]1CC[C@]2([C@H](C1)[C@@](C)(O)CCC2)C DPQYOKVMVCQHMY-QPSCCSFWSA-N InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,14+,15+/m1/s1 CPD-14374 cpd24328 MNXM97693 CPD-14375 CPD-14375 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-14375 cpd24329 MNXM97629 (+)-selina-4,11-diene (+)-selina-4,11-diene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=C)[CH]1CC[C@@]2(C(=C(C)CCC2)C1)C MOTCYZHGMCNNRH-AWKYBWMHSA-N InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13H,1,5-10H2,2-4H3/t13?,15-/m1/s1 CPD-14376 cpd24330 MNXM65180 2-methoxybenzoate 2-methoxybenzoate C8H7O3 152 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1ccccc1C(=O)[O-] ILUJQPXNXACGAN-UHFFFAOYSA-M HMDB32604 421840;59128 InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)/p-1 CPD-14380 cpd24331 MNXM104177 2,5-cyclohexadiene-1-carboxylic acid 2,5-cyclohexadiene-1-carboxylic acid C7H7O2 124 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]1C=CCC=C1 SITZRXZBFQSDJO-UHFFFAOYSA-M InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)/p-1 CPD-14381 cpd24332 MNXM104176 1,4-cyclohexadiene-1-carboxylic acid 1,4-cyclohexadiene-1-carboxylic acid C7H7O2 124 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C1=CCC=CC1 XCSQXCKDEVRTHN-UHFFFAOYSA-M InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)/p-1 CPD-14382 cpd24333 MNXM725856 9-oxoxanthene 9-oxoxanthene C13H8O2 196 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1c2ccccc2oc2c1cccc2 JNELGWHKGNBSMD-UHFFFAOYSA-N 37647 InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H CPD-14383 cpd24334 MNXM722817 2-trans,4-trans-xanthoxin 2-trans,4-trans-xanthoxin C15H22O3 250 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)\C ZTALKMXOHWQNIA-LVMPZUNDSA-N 91126 InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6+/t12-,14+,15-/m0/s1 CPD-14384 cpd24335 MNXM163156 (+)-trans-ABA aldehyde (+)-trans-ABA aldehyde C15H20O3 248 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C=C(/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C)\C RIKWDZWVHUIUAM-SQGBXOFWSA-N 91130 InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6+/t15-/m1/s1 CPD-14385 cpd24336 MNXM97059 beta-carotene 15,15' epoxide beta-carotene 15,15' epoxide C40H56O 552 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\[CH]1O[CH]1/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C AULCUSCIZQQSMU-WDJSDFAOSA-N HMDB60443 67227 InChI=1S/C40H56O/c1-29(21-23-35-33(5)19-13-25-39(35,7)8)15-11-17-31(3)27-37-38(41-37)28-32(4)18-12-16-30(2)22-24-36-34(6)20-14-26-40(36,9)10/h11-12,15-18,21-24,27-28,37-38H,13-14,19-20,25-26H2,1-10H3/b17-11+,18-12+,23-21+,24-22+,29-15+,30-16+,31-27+,32-28+ C20331 CPD-14386 cpd24337 MNXM97054 15,15'-dihydroxy-beta-carotene 15,15'-dihydroxy-beta-carotene C40H58O2 570 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\[CH]([CH](/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)O)O)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C LAMXZCLZRAUDED-WDJSDFAOSA-N HMDB60340 67228 InChI=1S/C40H58O2/c1-29(21-23-35-33(5)19-13-25-39(35,7)8)15-11-17-31(3)27-37(41)38(42)28-32(4)18-12-16-30(2)22-24-36-34(6)20-14-26-40(36,9)10/h11-12,15-18,21-24,27-28,37-38,41-42H,13-14,19-20,25-26H2,1-10H3/b17-11+,18-12+,23-21+,24-22+,29-15+,30-16+,31-27+,32-28+ C20332 CPD-14387 cpd24338 MNXM52786 Ethyl_oleate Ethyl_oleate C20H38O2 310 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)OCC LVGKNOAMLMIIKO-QXMHVHEDSA-N HMDB34451 84940 InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11- CPD-14388 cpd24339 MNXM16810 Cocaethylene Cocaethylene C18H24NO4 317 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCOC(=O)[C@H]1[C@H](C[C@@H]2[NH+]([C@H]1CC2)C)OC(=O)c1ccccc1 NMPOSNRHZIWLLL-XUWVNRHRSA-O HMDB41860 InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/p+1/t13-,14+,15-,16+/m0/s1 CPD-14390 cpd24340 MNXM174310 1,2,3-propanetriol 1,2-dinitrate 1,2,3-propanetriol 1,2-dinitrate C3H6N2O7 182 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H](ON(=O)=O)CON(=O)=O InChI=1S/C3H6N2O7/c6-1-3(12-5(9)10)2-11-4(7)8/h3,6H,1-2H2/t3-/m0/s1/CRV:4.5,5.5 cpd24341 MNXM174311 1,2,3-propanetriol 1,3-dinitrate 1,2,3-propanetriol 1,3-dinitrate C3H6N2O7 182 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC(CON(=O)=O)CON(=O)=O InChI=1S/C3H6N2O7/c6-3(1-11-4(7)8)2-12-5(9)10/h3,6H,1-2H2/q-1/CRV:4.4,5.5,7-1 cpd24342 MNXM35316 2-mononitroglycerol 2-mononitroglycerol C3H7NO5 137 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC(ON(=O)=O)CO 19720 CPD-146 cpd24343 MNXM32870 1-mononitroglycerin 1-mononitroglycerin C3H7NO5 137 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](CON(=O)=O)O 19070 CPD-147 cpd24344 MNXM152150 Al+++ Al+++ Al 27 ModelSEED 3 1 0 null 0 10000000 10000000 null null null [AlH3+3] REDXJYDRNCIFBQ-UHFFFAOYSA-N HMDB01247 49470;29106;49469 InChI=1S/Al/q+3 CPD-1484 cpd24345 MNXM40414 Ag++ Ag++ Ag 108 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [Ag+2] XYDQMRVDDPZFMM-UHFFFAOYSA-N InChI=1S/Ag/q+2 CPD-1486 cpd24346 MNXM161647 Sn++ Sn++ Sn 119 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [Sn+2] BMPVWRGUWVXFJZ-UHFFFAOYSA-N InChI=1S/Sn.2H/q+2;; CPD-1490 cpd24347 MNXM152634 Be++ Be++ Be 10000000 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [Be+2] PWOSZCQLSAMRQW-UHFFFAOYSA-N HMDB02387 30502 InChI=1S/Be/q+2 CPD-1492 cpd24348 MNXM507020 CPD-154 CPD-154 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1OC(=O)[C@H]([C@H]([C@@H]1O)O)NC(=O)* cpd24349 MNXM507021 CPD-160 CPD-160 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH+](CCOP(=O)(OC[C@H](OC(=O)*)COC(=O)*)[O-])C cpd24350 MNXM37363 1,3-benzenediol, 4-bromo- 1,3-benzenediol, 4-bromo- C6H5BrO2 189 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(c(c1)O)Br MPCCNXGZCOXPMG-UHFFFAOYSA-N InChI=1S/C6H5BrO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H CPD-1621 cpd24351 MNXM507022 CPD-166 CPD-166 C86H142O9P 1350 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OP(=O)(OCC[CH](CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C)[O-])[C@@H]([C@H]([C@@H]1O)O)O YRJQNWAWJNIMPJ-OZFVYIBFSA-M InChI=1S/C86H143O9P/c1-66(2)33-18-34-67(3)35-19-36-68(4)37-20-38-69(5)39-21-40-70(6)41-22-42-71(7)43-23-44-72(8)45-24-46-73(9)47-25-48-74(10)49-26-50-75(11)51-27-52-76(12)53-28-54-77(13)55-29-56-78(14)57-30-58-79(15)59-31-60-80(16)61-32-62-81(17)63-64-93-96(91,92)95-86-85(90)84(89)83(88)82(65-87)94-86/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,81-90H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-65H2,1-17H3,(H,91,92)/p-1/b67-35+,68-37+,69-39-,70-41-,71-43-,72-45-,73-47-,74-49-,75-51-,76-53-,77-55-,78-57-,79-59-,80-61-/t81-,82+,83+,84-,85+,86-/m0/s1 cpd24352 MNXM507023 CPD-168 CPD-168 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC[C@H](OC(=O)*)COC(=O)*)[C@@H]([C@H]([C@@H]1O)O)O cpd24353 MNXM507024 CPD-171 CPD-171 C86H142O9P 1350 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OP(=O)(OCC[CH](CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C)[O-])[C@H]([C@H]([C@@H]1O)O)O YRJQNWAWJNIMPJ-YDJGGLPSSA-M InChI=1S/C86H143O9P/c1-66(2)33-18-34-67(3)35-19-36-68(4)37-20-38-69(5)39-21-40-70(6)41-22-42-71(7)43-23-44-72(8)45-24-46-73(9)47-25-48-74(10)49-26-50-75(11)51-27-52-76(12)53-28-54-77(13)55-29-56-78(14)57-30-58-79(15)59-31-60-80(16)61-32-62-81(17)63-64-93-96(91,92)95-86-85(90)84(89)83(88)82(65-87)94-86/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,81-90H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-65H2,1-17H3,(H,91,92)/p-1/b67-35+,68-37+,69-39-,70-41-,71-43-,72-45-,73-47-,74-49-,75-51-,76-53-,77-55-,78-57-,79-59-,80-61-/t81-,82+,83+,84-,85-,86-/m0/s1 cpd24354 MNXM507025 CPD-177 CPD-177 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)O[C@@H](COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])O)[O-])COC(=O)* cpd24355 MNXM38306 5-alpha-ergosta-7,22-diene-3-beta-5-diol 5-alpha-ergosta-7,22-diene-3-beta-5-diol C28H46O2 414 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1CCC2(C(C1)(O)CC=C1[CH]2CCC2([CH]1CC[CH]2[CH](/C=C/[CH](C(C)C)C)C)C)C KKCUYJKFHVZXJO-BQYQJAHWSA-N InChI=1S/C28H46O2/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-12-16-28(30)17-21(29)11-15-27(28,6)25(22)13-14-26(23,24)5/h7-8,12,18-21,23-25,29-30H,9-11,13-17H2,1-6H3/b8-7+ CPD-1833 cpd24356 MNXM90601 CPD-185 CPD-185 C7H3O7 202 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C/C(=C/C(=O)C(=O)[O-])/C(=O)[O-] QWLUKZXOQAQUFQ-QEFWFIIXSA-K 16321;11967;1792;20324;57732 InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2-,4-1- omaenol CPD-185 cpd24357 MNXM2196 CPD-187 CPD-187 C6H6O6 176 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(C(=O)[O-])CC(C(=O)[O-])(O)C YRWAMSXHYBBHFL-UHFFFAOYSA-L 17801;11997;1847;20383;58276 InChI=1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)/p-2 C06033 CPD-187 cpd24358 MNXM7049 all-trans-undecaprenol all-trans-undecaprenol C55H90O 766 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C TXKJNHBRVLCYFX-RDQGWRCRSA-N 16591;15283;9862 InChI=1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+ udcp CPD-188 cpd24359 MNXM8735 indol-3-ylacetothiohydroxamate-O-sulfonate indol-3-ylacetothiohydroxamate-O-sulfonate C10H8N2O4S2 286 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [S-]/C(=N/OS(=O)(=O)[O-])/Cc1c[nH]c2c1cccc2 InChI=1S/C10H10N2O4S2/c13-18(14,15)16-12-10(17)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,17)(H,13,14,15)/CRV:18.6 CPD-1881 cpd24360 MNXM507027 CPD-189 CPD-189 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H]1OC(C[C@@H]([C@H]1NC(=O)*)O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)[O-])C(=O)[O-])O)O cpd24361 MNXM507028 CPD-190 CPD-190 C88H145NO12P2 1471 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OCC[CH](CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O)NC(=O)C PJOHRMFBCONSHW-TUULPFDCSA-L InChI=1S/C88H147NO12P2/c1-67(2)34-19-35-68(3)36-20-37-69(4)38-21-39-70(5)40-22-41-71(6)42-23-43-72(7)44-24-45-73(8)46-25-47-74(9)48-26-49-75(10)50-27-51-76(11)52-28-53-77(12)54-29-55-78(13)56-30-57-79(14)58-31-59-80(15)60-32-61-81(16)62-33-63-82(17)64-65-98-102(94,95)101-103(96,97)100-88-85(89-83(18)91)87(93)86(92)84(66-90)99-88/h34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,82,84-88,90,92-93H,19-33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-66H2,1-18H3,(H,89,91)(H,94,95)(H,96,97)/p-2/b68-36+,69-38+,70-40-,71-42-,72-44-,73-46-,74-48-,75-50-,76-52-,77-54-,78-56-,79-58-,80-60-,81-62-/t82-,84+,85+,86+,87+,88-/m0/s1 cpd24362 MNXM507029 CPD-198 CPD-198 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H](C(=O)[O-])NC(=O)* cpd24363 MNXM154954 Cs+ Cs+ Cs 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [Cs+] NCMHKCKGHRPLCM-UHFFFAOYSA-N 49547;33126;49546 InChI=1S/Cs/q+1 CPD-2 cpd24364 MNXM32825 1-iodopropane 1-iodopropane C3H7I 170 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCI PVWOIHVRPOBWPI-UHFFFAOYSA-N InChI=1S/C3H7I/c1-2-3-4/h2-3H2,1H3 CPD-2061 cpd24365 MNXM86857 Tl+ Tl+ Tl 204 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [Tl+] ZLUSCZLCHQSJRU-UHFFFAOYSA-N 49920;30438;49919 InChI=1S/Tl/q+1 CPD-21 cpd24366 MNXM174336 1,2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine 1,2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine C44H84NO8P 785 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-] InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/b22-20-,23-21-/t42-/m0/s1/CRV:45+1,48-1 cpd24367 MNXM174335 1,2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine 1,2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine C44H80NO8P 781 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCC[N+](C)(C)C)[O-] InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/CRV:45+1,48-1 cpd24368 MNXM338645 1-18:1-2-16:0-phosphatidylglycerol 1-18:1-2-16:0-phosphatidylglycerol C40H76O10P 748 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(OC[C@H](CO)O)[O-])COC(=O)CCCCCCC/C=C\CCCCCCCC GTCKEWVHTGGUSN-ZCXUNETKSA-M InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/p-1/b18-17- cpd24369 MNXM333160 1-(9Z-octadecenoyl)-2-(3E-hexadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) 1-(9Z-octadecenoyl)-2-(3E-hexadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) C40H74O10P 746 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCC/C=C/CC(=O)O[C@@H](COP(=O)(OC[C@H](CO)O)[O-])COC(=O)CCCCCCC/C=C\CCCCCCCC RKUHYANOZYJDLK-XZVVPRCJSA-M InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,28,30,37-38,41-42H,3-16,19-27,29,31-36H2,1-2H3,(H,45,46)/p-1/b18-17-,30-28+ cpd24370 MNXM326615 1-(9Z,12Z-octadecadienoyl)-2-(3E-hexadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) 1-(9Z,12Z-octadecadienoyl)-2-(3E-hexadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) C40H72O10P 744 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCC/C=C/CC(=O)O[C@@H](COP(=O)(OC[C@H](CO)O)[O-])COC(=O)CCCCCCC/C=C\C/C=C\CCCCC QKKVMRCIRQQMDU-VJFRASENSA-M InChI=1S/C40H73O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,28,30,37-38,41-42H,3-10,12,14-16,19-27,29,31-36H2,1-2H3,(H,45,46)/p-1/b13-11-,18-17-,30-28+ cpd24371 MNXM319625 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(3E-hexadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(3E-hexadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) C40H70O10P 742 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCC/C=C/CC(=O)O[C@@H](COP(=O)(OC[C@H](CO)O)[O-])COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC DSOFJFHIQQEFSK-QNUXEPOGSA-M InChI=1S/C40H71O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,28,30,37-38,41-42H,3-4,6,8-10,12,14-16,19-27,29,31-36H2,1-2H3,(H,45,46)/p-1/b7-5-,13-11-,18-17-,30-28+ cpd24372 MNXM9557 1-(9Z-octadecenoyl)-2-hexadecanoyl-3-O-beta-D-galactosyl-sn-glycerol 1-(9Z-octadecenoyl)-2-hexadecanoyl-3-O-beta-D-galactosyl-sn-glycerol C43H80O10 756 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCC/C=C\CCCCCCCC JBZBYHKCRFIXBI-OTVPKONDSA-N 90507 InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-44,47-49H,3-16,19-35H2,1-2H3/b18-17-/t36-,37-,40+,41+,42-,43-/m1/s1 CPD-2187 cpd24373 MNXM7971 1-(9Z-octadecenoyl)-2-(7Z-hexadecenoyl)-3-O-beta-D-galactosyl-sn-glycerol, 1-(9Z-octadecenoyl)-2-(7Z-hexadecenoyl)-3-O-beta-D-galactosyl-sn-glycerol, C43H78O10 754 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=C\CCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O RVTDOBUXLKASID-NVMFGSTBSA-N InChI=1S/C43H78O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-19,22,36-37,40-44,47-49H,3-16,20-21,23-35H2,1-2H3/b18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1 CPD-2188 cpd24374 MNXM6594 1-(9Z,12Z-octadecadienoyl)-2-(7Z,10Z-hexadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol 1-(9Z,12Z-octadecadienoyl)-2-(7Z,10Z-hexadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol C43H74O10 750 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=C\C/C=C\CCCCC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O DJVQAKQVQXIHEL-UILGYWMGSA-N 83006 InChI=1S/C43H74O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11-14,17-19,22,36-37,40-44,47-49H,3-10,15-16,20-21,23-35H2,1-2H3/b13-11-,14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1 CPD-2189 cpd24375 MNXM9569 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol C43H70O10 746 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O ZRLAOEYZSKXGSL-RZRNQMRLSA-N 90552 InChI=1S/C43H70O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,22,36-37,40-44,47-49H,3-4,9-10,15-16,20-21,23-35H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1 CPD-2190 cpd24376 MNXM488312 5-formyl-H4SPT 5-formyl-H4SPT C36H48N7O20P 933 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=CN1[C@@H]([C@H](Nc2ccc(cc2)C[C@@H]([C@@H]([C@@H](CO[C@H]2O[C@@H]([C@H]([C@H]2O)O)COP(=O)(O[C@H](C(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])CCC(=O)[O-])[O-])O)O)O)C)[C@H](C)Nc2c1c(=O)[nH]c(n2)N ZACHBVVMSPINJQ-YULGSYJESA-K InChI=1S/C36H52N7O20P/c1-15(26-16(2)39-31-27(43(26)14-44)33(55)42-36(37)41-31)38-18-5-3-17(4-6-18)11-20(45)28(51)21(46)12-60-35-30(53)29(52)23(62-35)13-61-64(58,59)63-22(8-10-25(49)50)32(54)40-19(34(56)57)7-9-24(47)48/h3-6,14-16,19-23,26,28-30,35,38,45-46,51-53H,7-13H2,1-2H3,(H,40,54)(H,47,48)(H,49,50)(H,56,57)(H,58,59)(H4,37,39,41,42,55)/p-3/t15?,16-,19-,20-,21+,22-,23+,26-,28-,29+,30+,35-/m0/s1 cpd24377 MNXM12277 GlcNAc-PP-C50 GlcNAc-PP-C50 C58H95NO12P2 1061 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O)NC(=O)C QZCSSLRFYDKWIR-BYWHINGUSA-L 65080;65116 InChI=1S/C58H97NO12P2/c1-43(2)22-13-23-44(3)24-14-25-45(4)26-15-27-46(5)28-16-29-47(6)30-17-31-48(7)32-18-33-49(8)34-19-35-50(9)36-20-37-51(10)38-21-39-52(11)40-41-68-72(64,65)71-73(66,67)70-58-55(59-53(12)61)57(63)56(62)54(42-60)69-58/h22,24,26,28,30,32,34,36,38,40,54-58,60,62-63H,13-21,23,25,27,29,31,33,35,37,39,41-42H2,1-12H3,(H,59,61)(H,64,65)(H,66,67)/p-2/b44-24+,45-26-,46-28-,47-30-,48-32-,49-34-,50-36-,51-38-,52-40-/t54-,55-,56-,57-,58-/m1/s1 C20390 CPD-2209 cpd24378 MNXM15009 6G,6-kestotetraose 6G,6-kestotetraose C24H42O21 666 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]1OC([CH]([CH]1O)O)(CO)OC[CH]1OC([CH]([CH]1O)O)(CO)OC[CH]1O[CH](OC2(CO)O[CH]([CH]([CH]2O)O)CO)[CH]([CH]([CH]1O)O)O KOOZCCYWPAFTCF-UHFFFAOYSA-N InChI=1S/C24H42O21/c25-1-8-13(31)18(36)22(5-27,42-8)40-4-11-15(33)19(37)23(6-28,44-11)39-3-10-12(30)16(34)17(35)21(41-10)45-24(7-29)20(38)14(32)9(2-26)43-24/h8-21,25-38H,1-7H2 CPD-2281 cpd24379 MNXM53156 Fe3S3 Fe3S3 Fe3S3 263.721 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [Fe]1S[Fe]2[S]1[Fe]S2 21136 cpd24380 MNXM6068 (2Z)-5-oxohex-2-enedioate (2Z)-5-oxohex-2-enedioate C6H4O5 158 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C/C=C/C(=O)C(=O)[O-] OOEDHTCVMHDXRH-IWQZZHSRSA-L 16967;12038;12416;18817;64010;32808;18818;455 InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1,3H,2H2,(H,8,9)(H,10,11)/p-2/b3-1- C03453 oxalc CPD-13337;CPD-246 cpd24381 MNXM61931 methylsuccinate methylsuccinate C5H6O4 132 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[CH](C(=O)[O-])C WXUAQHNMJWJLTG-UHFFFAOYSA-L HMDB01844 132961;89843;91315 InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)/p-2 CPD-2461 cpd24382 MNXM16252 benzylmalonate benzylmalonate C9H6O4 180 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(c1ccccc1)C(=O)[O-] WWYDYZMNFQIYPT-UHFFFAOYSA-L InChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)/p-2 CPD-2462 cpd24383 MNXM527741 L-4-amino-3-isoxazolidinone L-4-amino-3-isoxazolidinone C3H6N2O2 102 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [N-]1OC[C@@H](C1=O)[NH3+] DYDCUQKUCUHJBH-REOHCLBHSA-O InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/p+1/t2-/m0/s1 cpd24384 MNXM507031 CPD-270 CPD-270 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)* cpd24385 MNXM5102 cotinine cotinine C10H12N2O 176 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@H](N1C)c1cccnc1 UIKROCXWUNQSPJ-VIFPVBQESA-N HMDB01046 68641 InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 CPD-2742 cpd24386 MNXM12464 nicotine N'-oxide nicotine N'-oxide C10H14N2O 178 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN1(=O)CCC[C@H]1c1cccnc1 RWFBQHICRCUQJJ-UHFFFAOYSA-N HMDB01497 30734 InChI=1S/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 CPD-2743 cpd24387 MNXM19897 nicotine-glucuronide nicotine-glucuronide C16H23N2O6 338 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[NH+]1CCC[C@H]1c1ccc[n+](c1)[C@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O SAWAIULJDYFLPD-SOAFEQHCSA-O HMDB01272 63860 InChI=1S/C16H22N2O6/c1-17-6-3-5-10(17)9-4-2-7-18(8-9)15-13(21)11(19)12(20)14(24-15)16(22)23/h2,4,7-8,10-15,19-21H,3,5-6H2,1H3/p+1/t10-,11-,12-,13+,14-,15-/m0/s1 CPD-2744 cpd24388 MNXM16856 cotinine-glucuronide cotinine-glucuronide C16H20N2O7 352 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]1O[C@H]([n+]2cccc(c2)[C@@H]2CCC(=O)N2C)[C@@H]([C@H]([C@@H]1O)O)O HMDB01013 InChI=1S/C16H20N2O7/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-3,6-7,9,11-15,20-22H,4-5H2,1H3/t9-,11?,12?,13?,14?,15?/m0/s1/CRV:18+1,24-1 CPD-2747 cpd24389 MNXM8947 demethylcotinine demethylcotinine C9H10N2O 162 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@H](N1)c1cccnc1 FXFANIORDKRCCA-UHFFFAOYSA-N HMDB01297 89406 InChI=1S/C9H10N2O/c12-9-4-3-8(11-9)7-2-1-5-10-6-7/h1-2,5-6,8H,3-4H2,(H,11,12) CPD-2749 cpd24390 MNXM56870 trans-3'-hydroxycotinine trans-3'-hydroxycotinine C10H12N2O2 192 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1[C@H](O)C[C@H](N1C)c1cccnc1 XOKCJXZZNAUIQN-DTWKUNHWSA-N 71182 InChI=1S/C10H12N2O2/c1-12-8(5-9(13)10(12)14)7-3-2-4-11-6-7/h2-4,6,8-9,13H,5H2,1H3/t8-,9+/m0/s1 CPD-2750 cpd24391 MNXM10273 5'-hydroxycotinine 5'-hydroxycotinine C10H12N2O2 192 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@@](N1C)(O)c1cccnc1 BBNHNZGTKSWIHD-SNVBAGLBSA-N HMDB01427 InChI=1S/C10H12N2O2/c1-12-9(13)4-5-10(12,14)8-3-2-6-11-7-8/h2-3,6-7,14H,4-5H2,1H3/t10-/m1/s1 CPD-2751 cpd24392 MNXM22119 trans-3-hydroxycotinine-glucuronide trans-3-hydroxycotinine-glucuronide C16H19N2O8 368 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]1O[C@H](O[C@@H]2C[C@H](N(C2=O)C)c2cccnc2)[C@@H]([C@H]([C@@H]1O)O)O WALNNKZUGHYSCT-IYWYPXAGSA-M HMDB01204 InChI=1S/C16H20N2O8/c1-18-8(7-3-2-4-17-6-7)5-9(14(18)22)25-16-12(21)10(19)11(20)13(26-16)15(23)24/h2-4,6,8-13,16,19-21H,5H2,1H3,(H,23,24)/p-1/t8-,9+,10?,11?,12?,13?,16?/m0/s1 CPD-2752 cpd24393 MNXM63875 N-methylmaleimide N-methylmaleimide C5H5NO2 111 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN1C(=O)C=CC1=O SEEYREPSKCQBBF-UHFFFAOYSA-N InChI=1S/C5H5NO2/c1-6-4(7)2-3-5(6)8/h2-3H,1H3 CPD-28 cpd24394 MNXM1625 2-amino-4-ketopentanoate 2-amino-4-ketopentanoate C5H9NO3 131 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)C[C@H](C(=O)[O-])[NH3+] QUCHWTCTBHQQDU-SCSAIBSYSA-N 134102;136679;15914;1008;11514;19462;57563 InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m1/s1 C03341 2-AMINO-4-OXO-PENTOATE;CPD-299 cpd24395 MNXM587816 N-methylnicotinium ion N-methylnicotinium ion C11H18N2 177 ModelSEED 2 1 0 null 0 10000000 10000000 null null null C[NH+]1CCC[C@H]1c1ccc[n+](c1)C InChI=1S/C11H17N2/c1-12-7-3-5-10(9-12)11-6-4-8-13(11)2/h3,5,7,9,11H,4,6,8H2,1-2H3/q+1/t11-/m0/s1/CRV:12+1 cpd24396 MNXM587811 N-methylcotininium ion N-methylcotininium ion C11H15N2O 191 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[n+]1cccc(c1)[C@@H]1CCC(=O)N1C InChI=1S/C11H15N2O/c1-12-7-3-4-9(8-12)10-5-6-11(14)13(10)2/h3-4,7-8,10H,5-6H2,1-2H3/q+1/t10-/m0/s1/CRV:12+1 cpd24397 MNXM172755 (5s)-1-methyl-5-(1-oxido-3-pyridinyl)-2-pyrrolidinone (5s)-1-methyl-5-(1-oxido-3-pyridinyl)-2-pyrrolidinone C10H12N2O2 192 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=n1cccc(c1)[C@@H]1CCC(=O)N1C InChI=1S/C10H12N2O2/c1-11-9(4-5-10(11)13)8-3-2-6-12(14)7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1/CRV:12.5 cpd24398 MNXM174176 (S)-1-(methylene-11C)-2-(3-pyridinyl)pyrrolidinium (S)-1-(methylene-11C)-2-(3-pyridinyl)pyrrolidinium C10H13N2 161 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[N+]1=CCC[C@H]1c1cccnc1 InChI=1S/C10H13N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6-8,10H,3,5H2,1H3/q+1/t10-/m0/s1/CRV:12+1 cpd24399 MNXM9739 2'-hydroxynicotine 2'-hydroxynicotine C10H15N2O 178 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[NH+]1CCC[C@@]1(O)c1cccnc1 BOQRPPFUUSHFGW-SNVBAGLBSA-O HMDB01329 InChI=1S/C10H14N2O/c1-12-7-3-5-10(12,13)9-4-2-6-11-8-9/h2,4,6,8,13H,3,5,7H2,1H3/p+1/t10-/m1/s1 CPD-3187 cpd24400 MNXM12319 N'-hydroxymethyl-norcotinine N'-hydroxymethyl-norcotinine C10H12N2O2 192 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCN1C(=O)CC[C@H]1c1cccnc1 GQUFOBHEPVFQMD-VIFPVBQESA-N HMDB01324 InChI=1S/C10H12N2O2/c13-7-12-9(3-4-10(12)14)8-2-1-5-11-6-8/h1-2,5-6,9,13H,3-4,7H2/t9-/m0/s1 CPD-3188 cpd24401 MNXM10234 4-(3-pyridyl)-4-oxobutyramide 4-(3-pyridyl)-4-oxobutyramide C9H10N2O2 178 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NC(=O)CCC(=O)c1cccnc1 DJEKVKGYYASXCW-UHFFFAOYSA-N HMDB01267 InChI=1S/C9H10N2O2/c10-9(13)4-3-8(12)7-2-1-5-11-6-7/h1-2,5-6H,3-4H2,(H2,10,13) CPD-3190 cpd24402 MNXM10235 4-(3-pyridyl)-4-oxo-N-methylbutyramide 4-(3-pyridyl)-4-oxo-N-methylbutyramide C10H12N2O2 192 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNC(=O)CCC(=O)c1cccnc1 WOOSCPWOYYLIHS-UHFFFAOYSA-N HMDB01004 InChI=1S/C10H12N2O2/c1-11-10(14)5-4-9(13)8-3-2-6-12-7-8/h2-3,6-7H,4-5H2,1H3,(H,11,14) CPD-3191 cpd24403 MNXM10156 4-(3-pyridyl)-3-butenoate 4-(3-pyridyl)-3-butenoate C9H8NO2 163 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C/C=C/c1cccnc1 MHVJWSPYMHAALE-HNQUOIGGSA-M HMDB01424 InChI=1S/C9H9NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h1-4,6-7H,5H2,(H,11,12)/p-1/b3-1+ CPD-3194 cpd24404 MNXM37955 5-(3-pyridyl)-tetrahydro-furan-2-one 5-(3-pyridyl)-tetrahydro-furan-2-one C9H9NO2 163 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[CH](O1)c1cccnc1 TUQJJRAPYHGKLP-UHFFFAOYSA-N InChI=1S/C9H9NO2/c11-9-4-3-8(12-9)7-2-1-5-10-6-7/h1-2,5-6,8H,3-4H2 CPD-3195 cpd24405 MNXM44964 1-methyl-1-propanol 1-methyl-1-propanol C4H10O 74 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH](O)C BTANRVKWQNVYAZ-UHFFFAOYSA-N HMDB11469 35687;45475;35685;45472 InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3 CPD-19081;CPD-326 cpd24406 MNXM722763 L-xylo-hex-3-ulono-1,4-lactone L-xylo-hex-3-ulono-1,4-lactone C6H8O6 176 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]([C@H]1OC(=O)[CH](C1=O)O)O PJBQWWHYTVYMLO-MDZRLIFHSA-N 28745;13068;21419;6337 InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,4-5,7-8,10H,1H2/t2-,4-,5+/m0/s1 CPD-329 cpd24407 MNXM4636 L-Fuconate L-Fuconate C6H11O6 180 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@@H]([C@H]([C@@H](C(=O)[O-])O)O)[C@@H](O)C NBFWIISVIFCMDK-RSJOWCBRSA-M 17291;13101;21292;43743;6217;21291 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3+,4+,5-/m0/s1 C01720 CPD-33 cpd24408 MNXM3347 pyruvic oxime pyruvic oxime C3H4NO3 103 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C(=N/O)/C MVGBKLTYYAYYGY-RQOWECAXSA-M HMDB02455 15730;14988;26464;8686;57487 InChI=1S/C3H5NO3/c1-2(4-7)3(5)6/h7H,1H3,(H,5,6)/p-1/b4-2- C02193 CPD-3344 cpd24409 MNXM3602 genistin genistin C21H20O10 432 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O ZCOLJUOHXJRHDI-CMWLGVBASA-M HMDB33988 27514;24205;5303;91655 InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/p-1/t15-,18-,19+,20-,21-/m1/s1 C09126 CPD-3421 cpd24411 MNXM17568 R,S-hydrobupropion R,S-hydrobupropion C13H21ClNO 241 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Clc1cccc(c1)[C@H]([C@@H]([NH2+]C(C)(C)C)C)O NDPTTXIBLSWNSF-CABZTGNLSA-O HMDB12227 InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3/p+1/t9-,12-/m0/s1 CPD-3482 cpd24412 MNXM18601 hydroxybupropion hydroxybupropion C13H19ClNO2 255 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OCC([NH2+][CH](C(=O)c1cccc(c1)Cl)C)(C)C AKOAEVOSDHIVFX-UHFFFAOYSA-O HMDB12235 InChI=1S/C13H18ClNO2/c1-9(15-13(2,3)8-16)12(17)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/p+1 CPD-3483 cpd24413 MNXM681037 R,R-threo-hydrobupropion R,R-threo-hydrobupropion C13H21ClNO 241 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Clc1cccc(c1)[C@H]([C@H]([NH2+]C(C)(C)C)C)O NDPTTXIBLSWNSF-ACGXKRRESA-O InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3/p+1/t9?,12-/m0/s1 cpd24414 MNXM4328 3-chlorobenzoate 3-chlorobenzoate C7H4ClO2 156 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Clc1cccc(c1)C(=O)[O-] LULAYUGMBFYYEX-UHFFFAOYSA-M HMDB01544 19984;49410;19985;49408 InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/p-1 CPD-3486 cpd24415 MNXM19134 m-chlorohippurate m-chlorohippurate C9H7ClNO3 213 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CNC(=O)c1cccc(c1)Cl ICYUIIJXZHPESK-UHFFFAOYSA-N HMDB01309 InChI=1S/C9H8ClNO3/c10-7-3-1-2-6(4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) CPD-3487 cpd24416 MNXM61740 1-Methyl-D-galactopyranoside 1-Methyl-D-galactopyranoside C7H14O6 194 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O HOVAGTYPODGVJG-PZRMXXKTSA-N 55507;40667 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7+/m1/s1 CPD-3565 cpd24417 MNXM88334 Tween 40 Tween 40 C26H50O3 410 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)OCC[CH]([CH]1OC[CH]([C@@H]1C)C)C ZCUWWXOQGVECNU-BHBCTHOTSA-N InChI=1S/C26H50O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(27)28-20-19-22(2)26-24(4)23(3)21-29-26/h22-24,26H,5-21H2,1-4H3/t22?,23?,24-,26?/m0/s1 CPD-3567 cpd24418 MNXM55454 gly-glu gly-glu C7H11N2O5 204 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](NC(=O)C[NH3+])CCC(=O)[O-] IEFJWDNGDZAYNZ-BYPYZUCNSA-M 73784;73801 InChI=1S/C7H12N2O5/c8-3-5(10)9-4(7(13)14)1-2-6(11)12/h4H,1-3,8H2,(H,9,10)(H,11,12)(H,13,14)/p-1/t4-/m0/s1 CPD-3569 cpd24419 MNXM62353 butanedioic acid, monomethyl ester butanedioic acid, monomethyl ester C5H7O4 132 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCC(=O)OC JDRMYOQETPMYQX-UHFFFAOYSA-M HMDB61879 75146 InChI=1S/C5H8O4/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3,(H,6,7)/p-1 CPD-3572 cpd24420 MNXM61806 methyl pyruvate methyl pyruvate C4H6O3 102 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)C(=O)C CWKLZLBVOJRSOM-UHFFFAOYSA-N 51850 InChI=1S/C4H6O3/c1-3(5)4(6)7-2/h1-2H3 CPD-3573 cpd24421 MNXM18905 L-Glucose L-Glucose C6H12O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1O[CH](O)[C@H]([C@@H]([C@H]1O)O)O WQZGKKKJIJFFOK-ZZWDRFIYSA-N 37624;37627 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m0/s1 CPD-3607 cpd24422 MNXM36712 3-O-methyl-alpha-D-glucopyranose 3-O-methyl-alpha-D-glucopyranose C7H14O6 194 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)OC)O SCBBSJMAPKXHAH-OVHBTUCOSA-N InChI=1S/C7H14O6/c1-12-6-4(9)3(2-8)13-7(11)5(6)10/h3-11H,2H2,1H3/t3-,4-,5-,6+,7+/m1/s1 CPD-3610 cpd24423 MNXM61744 1-O-methyl-beta-D-glucuronate 1-O-methyl-beta-D-glucuronate C7H11O7 208 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CO[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O BOFXVYGDIRCHEQ-GHQVIJFQSA-M 53688 InChI=1S/C7H12O7/c1-13-7-4(10)2(8)3(9)5(14-7)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3-,4+,5-,7+/m0/s1 CPD-3611 cpd24424 MNXM61742 1-O-methyl-alpha-D-mannopyranoside 1-O-methyl-alpha-D-mannopyranoside C7H14O6 194 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O HOVAGTYPODGVJG-VEIUFWFVSA-N 43943;37652;43940;44005 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1 CPD-3612 cpd24425 MNXM32941 1-O-methyl-beta-D-xylopyranose 1-O-methyl-beta-D-xylopyranose C6H12O5 164 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O ZBDGHWFPLXXWRD-JGWLITMVSA-N 74863 InChI=1S/C6H12O5/c1-10-6-5(9)4(8)3(7)2-11-6/h3-9H,2H2,1H3/t3-,4+,5-,6-/m1/s1 CPD-3613 cpd24426 MNXM81759 2,7-anhydro-beta-D-altro-2-heptulopyranose 2,7-anhydro-beta-D-altro-2-heptulopyranose C7H12O6 192 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC12OC[CH](O1)[CH]([CH]([CH]2O)O)O GKUQBELMWYQKKJ-UHFFFAOYSA-N InChI=1S/C7H12O6/c8-2-7-6(11)5(10)4(9)3(13-7)1-12-7/h3-6,8-11H,1-2H2 CPD-3614 cpd24427 MNXM63414 2-Acetamido-2-deoxy-D-glucitol 2-Acetamido-2-deoxy-D-glucitol C8H17NO6 223 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)NC(=O)C DWAICOVNOFPYLS-LXGUWJNJSA-N 75278 InChI=1S/C8H17NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h5-8,10-11,13-15H,2-3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1 CPD-3615 cpd24428 MNXM61755 D-lactate methyl ester D-lactate methyl ester C4H8O3 104 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[C@H](O)C LPEKGGXMPWTOCB-GSVOUGTGSA-N 74611 InChI=1S/C4H8O3/c1-3(5)4(6)7-2/h3,5H,1-2H3/t3-/m1/s1 CPD-3621 cpd24429 MNXM723657 2-aminobutane 2-aminobutane C4H12N 73 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[CH]([NH3+])C HQABUPZFAYXKJW-UHFFFAOYSA-O HMDB31321;HMDB32179 43799;74526 InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3/p+1 C18706 BUTYLAMINE;CPD-3627 cpd24430 MNXM3483 3-dehydro-L-threonate 3-dehydro-L-threonate C4H5O5 134 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](C(=O)CO)O SCSGVVIUUUPOOJ-GSVOUGTGSA-M 16943;11778;1483;19993;57958 InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/p-1/t3-/m1/s1 C03064 CPD-363 cpd24431 MNXM35430 2-(1,3-dioxoisoindol-2-yl)glutaric acid 2-(1,3-dioxoisoindol-2-yl)glutaric acid C13H9NO6 277 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@H](N1C(=O)c2c(C1=O)cccc2)C(=O)[O-] FEFFSKLJNYRHQN-VIFPVBQESA-L 75277 InChI=1S/C13H11NO6/c15-10(16)6-5-9(13(19)20)14-11(17)7-3-1-2-4-8(7)12(14)18/h1-4,9H,5-6H2,(H,15,16)(H,19,20)/p-2/t9-/m0/s1 CPD-3662 cpd24432 MNXM63639 1-aminopentane 1-aminopentane C5H14N 87 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCCCC[NH3+] DPBLXKKOBLCELK-UHFFFAOYSA-O 74848;40781 InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3/p+1 CPD-3681 cpd24433 MNXM155901 1,2-diaminoethane 1,2-diaminoethane C2H9N2 60 ModelSEED 1 1 0 null 0 10000000 10000000 null null null NCC[NH3+] PIICEJLVQHRZGT-UHFFFAOYSA-O HMDB31225 30347 InChI=1S/C2H8N2/c3-1-2-4/h1-4H2/p+1 CPD-3682 cpd24434 MNXM723294 2,4,5,6(1H,3H)-pyrimidinetetrone 2,4,5,6(1H,3H)-pyrimidinetetrone C4H2N2O4 142 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1NC(=O)C(=O)C(=O)N1 HIMXGTXNXJYFGB-UHFFFAOYSA-N InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10) cpd24435 MNXM67612 2,4,5-trioxoimidazolidine 2,4,5-trioxoimidazolidine C3H2N2O3 114 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1NC(=O)C(=O)N1 ZFLIKDUSUDBGCD-UHFFFAOYSA-M HMDB62802 74661 InChI=1S/C3H2N2O3/c6-1-2(7)5-3(8)4-1/h(H2,4,5,6,7,8)/p-1 CPD-3685 cpd24436 MNXM34877 2-aminocaprylate 2-aminocaprylate C8H17NO2 159 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCC[CH](C(=O)[O-])[NH3+] AKVBCGQVQXPRLD-UHFFFAOYSA-N HMDB00991 133660;75145 InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11) CPD-3687 cpd24437 MNXM87916 TEP TEP C6H15O4P 182 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOP(=O)(OCC)OCC DQWPFSLDHJDLRL-UHFFFAOYSA-N 45927 InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 CPD-3703 cpd24438 MNXM48297 2-aminoethanethiol dihydrogen phosphate (ester) 2-aminoethanethiol dihydrogen phosphate (ester) C2H7NO3PS 157 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [NH3+]CCSP(=O)([O-])[O-] RZPNFYXFSHGGBE-UHFFFAOYSA-M 74631;74951 InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)/p-1 CPD-3721 cpd24439 MNXM88568 uridine 3'5'-cyclic monophosphate uridine 3'5'-cyclic monophosphate C9H10N2O8P 306 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H]2OP(=O)([O-])OC[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O NXIHNBWNDCFCGL-XVFCMESISA-M 75175;84643 InChI=1S/C9H11N2O8P/c12-5-1-2-11(9(14)10-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H,10,12,14)/p-1/t4-,6-,7-,8-/m1/s1 CPD-3727 cpd24440 MNXM588214 O-phospho-D-tyrosine O-phospho-D-tyrosine C9H10NO6P 261 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](Cc1ccc(cc1)OP(=O)([O-])[O-])[NH3+] DCWXELXMIBXGTH-MRVPVSSYSA-L 74656;74959 InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/p-2/t8-/m1/s1 CPD-3729 cpd24441 MNXM157921 MDP MDP CH4O6P2 176 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(CP(=O)(O)[O-])O MBKDYNNUVRNNRF-UHFFFAOYSA-L 43945 InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)/p-2 CPD-3731 cpd24442 MNXM87165 T3P T3P C10H13N2O8P 322 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](C[C@@H]1OP(=O)([O-])[O-])n1cc(C)c(=O)[nH]c1=O XXYIANZGUOSQHY-XLPZGREQSA-L HMDB62560 45842;55552;530609;77843 InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(7(4-13)19-8)20-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-2/t6-,7+,8+/m0/s1 CPD-3732 cpd24443 MNXM683637 thymidine 3'5'-cyclic monophosphate thymidine 3'5'-cyclic monophosphate C10H12N2O7P 304 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=c1[nH]c(=O)n(cc1C)[C@@H]1O[C@H]2[C@H](C1)OP(=O)(OC2)[O-] QSJFDOVQWZVUQG-UHFFFAOYSA-M InChI=1S/C10H13N2O7P/c1-5-3-12(10(14)11-9(5)13)8-2-6-7(18-8)4-17-20(15,16)19-6/h3,6-8H,2,4H2,1H3,(H,15,16)(H,11,13,14)/p-1 cpd24444 MNXM75189 phosphorothiolate phosphorothiolate HO3PS 114 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]P(=S)(O)[O-] RYYWUUFWQRZTIU-UHFFFAOYSA-L 37511;46611;46613;74752 InChI=1S/H3O3PS/c1-4(2,3)5/h(H3,1,2,3,5)/p-2 CPD-3734 cpd24445 MNXM51337 dithiophosphate dithiophosphate HO2PS2 130 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]P(=S)(O)[S-] NAGJZTKCGNOGPW-UHFFFAOYSA-L 74591;74944 InChI=1S/H3O2PS2/c1-3(2,4)5/h(H3,1,2,4,5)/p-2 CPD-3735 cpd24446 MNXM63713 N-acetyl-DL-methionine N-acetyl-DL-methionine C6H9NO4S 193 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](NC(=O)[O-])CCSC LWQBAQJPCYBWJQ-UHFFFAOYSA-L InChI=1S/C6H11NO4S/c1-12-3-2-4(5(8)9)7-6(10)11/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-2 CPD-3738 cpd24447 MNXM174192 (S)-amino-4-(methylsulphonyl)butyric acid (S)-amino-4-(methylsulphonyl)butyric acid C4H8NO5S 183 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](CCS(=O)(=O)[O-])[NH3+] InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)/t3-/m0/s1/CRV:11.6 cpd24448 MNXM33015 1-thio-b-D-glucose 1-thio-b-D-glucose C6H12O5S 196 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](S)[C@@H]([C@H]([C@@H]1O)O)O JUSMHIGDXPKSID-DVKNGEFBSA-N 42896 InChI=1S/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(12)11-2/h2-10,12H,1H2/t2-,3-,4+,5-,6+/m1/s1 CPD-3742 cpd24449 MNXM174293 1,1-dioxidetetrahydrothiofuran 1,1-dioxidetetrahydrothiofuran C4H8O2S 120 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=S1(=O)CCCC1 InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2/CRV:7.6 cpd24450 MNXM77771 Polysorbate 60 Polysorbate 60 C35H68O10 648 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COCCO[CH]([CH]1OC[CH]([CH]1OCCOC)OCCOC)COCCOC(=O)CCCCCCCCCCCCCCCCC DEKFZWMENCCOFU-HFVNETCBSA-N HMDB37183 53425 InChI=1S/C32H62O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(36)40-25-24-37-26-28(38-21-18-33)32-31(41-23-20-35)29(27-42-32)39-22-19-34/h28-29,31-35H,2-27H2,1H3/t28?,29?,31-,32-/m1/s1 CPD-3767 cpd24451 MNXM8281 a-cyclodextrin a-cyclodextrin C36H60O30 972 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]1O[C@@H]2O[C@@H]3[CH](CO)O[C@@H]([CH]([CH]3O)O)O[C@@H]3[CH](CO)O[C@@H]([CH]([CH]3O)O)O[C@@H]3[CH](O[C@H](O[C@@H]4[CH](O[C@H](O[C@@H]5[CH](O[C@H](O[C@H]1[CH]([CH]2O)O)[CH](O)[CH]5O)CO)[CH](O)[CH]4O)CO)[CH]([CH]3O)O)CO HFHDHCJBZVLPGP-RWMJIURBSA-N 40585;23489;33103;40581 InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1 CPD-3782 cpd24452 MNXM54297 cyclooctaamylose cyclooctaamylose C48H80O40 1296 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]1O[CH]2O[CH]3[CH](CO)O[CH]([CH]([CH]3O)O)O[CH]3[CH](CO)O[CH]([CH]([CH]3O)O)O[CH]3[CH](CO)O[CH]([CH]([CH]3O)O)O[CH]3[CH](O[CH](O[CH]4[CH](O[CH](O[CH]5[CH](O[CH](O[CH]6[CH](O[CH](O[CH]1[CH]([CH]2O)O)[CH](O)[CH]6O)CO)[CH](O)[CH]5O)CO)[CH](O)[CH]4O)CO)[CH]([CH]3O)O)CO GDSRMADSINPKSL-HSEONFRVSA-N HMDB29927 495056 InChI=1S/C48H80O40/c49-1-9-33-17(57)25(65)41(73-9)82-34-10(2-50)75-43(27(67)19(34)59)84-36-12(4-52)77-45(29(69)21(36)61)86-38-14(6-54)79-47(31(71)23(38)63)88-40-16(8-56)80-48(32(72)24(40)64)87-39-15(7-55)78-46(30(70)22(39)62)85-37-13(5-53)76-44(28(68)20(37)60)83-35-11(3-51)74-42(81-33)26(66)18(35)58/h9-72H,1-8H2/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m1/s1 CPD-3783 cpd24453 MNXM43833 3-O-b-D-galactopyranosyl-D-arabinose 3-O-b-D-galactopyranosyl-D-arabinose C11H20O10 312 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H](C=O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O XSXQXHMPBBNYRD-VGRCRPPNSA-N 60213;73916 InChI=1S/C11H20O10/c12-1-4-5(14)6(15)7(16)11(20-4)21-9-3(13)2-19-10(18)8(9)17/h3-18H,1-2H2/t3-,4-,5+,6+,7-,8+,9-,10?,11+/m1/s1 CPD-3785 cpd24454 MNXM61339 6-O-alpha-D-galactopyranosyl-D-gluconic acid 6-O-alpha-D-galactopyranosyl-D-gluconic acid C12H21O12 358 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)[C@@H]([C@H]([C@H]1O)O)O MUUBPEHTAPZMCA-RQPDCMAESA-M 75299 InChI=1S/C12H22O12/c13-1-4-6(16)8(18)10(20)12(24-4)23-2-3(14)5(15)7(17)9(19)11(21)22/h3-10,12-20H,1-2H2,(H,21,22)/p-1/t3-,4-,5-,6+,7+,8+,9-,10-,12+/m1/s1 CPD-3801 cpd24455 MNXM487477 (5,6)-bisdiphosphoinositol tetrakisphosphate (5,6)-bisdiphosphoinositol tetrakisphosphate C6H7O30P8 820 ModelSEED -13 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(O[C@H]1[C@H](OP(=O)(OP(=O)(O)O)O)[C@@H](OP(=O)(OP(=O)(O)O)O)[C@@H]([C@H]([C@H]1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])[O-] GXPFHIDIIMSLOF-YORTWTKJSA-A HMDB06230 52965;53068 InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(34-44(27,28)36-42(22,23)24)5(3(1)31-39(13,14)15)33-43(25,26)35-41(19,20)21/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2+,3-,4-,5+,6+/m1/s1 CPD-3841 cpd24456 MNXM14863 1D-myo-inositol 6-diphospho-(1,2,4,5)-tetrakisphosphate 1D-myo-inositol 6-diphospho-(1,2,4,5)-tetrakisphosphate C6H8O24P6 660 ModelSEED -10 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)(OP(=O)(O)O)O FFZGWHDHUIRNPY-KXXVROSKSA-C 1629755;2023922 62928 InChI=1S/C6H18O24P6/c7-1-2(25-31(8,9)10)4(27-33(14,15)16)6(29-36(23,24)30-35(20,21)22)5(28-34(17,18)19)3(1)26-32(11,12)13/h1-7H,(H,23,24)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-11/t1-,2+,3-,4-,5+,6+ CPD-3843 cpd24457 MNXM58987 KDO2-lipid IVB KDO2-lipid IVB C100H178N2O38P2 2082 ModelSEED -6 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)O[CH](CC(=O)N[CH]1[CH](O[CH]([CH]([CH]1OC(=O)C[CH](CCCCCCCCCCC)O)O)CO[CH]1O[CH](COC2(C[CH](O)[CH]([CH](O2)[CH](CO)O)OC2(C[CH](O)[CH]([CH](O2)[CH](CO)O)O)C(=O)[O-])C(=O)[O-])[CH]([CH]([CH]1NC(=O)C[CH](CCCCCCCCCCC)O)OC(=O)C[CH](CCCCCCCCCCC)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])CCCCCCCCCCC WEHGITRIUDENCL-UHFFFAOYSA-H InChI=1S/C100H184N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(114)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(113)102-85-93(134-83(115)61-71(106)56-51-46-41-36-28-23-18-13-8-3)88(118)78(132-96(85)140-142(126,127)128)68-129-95-86(101-80(112)60-70(105)55-50-45-40-35-27-22-17-12-7-2)94(135-84(116)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(133-95)69-130-99(97(119)120)65-75(109)90(91(137-99)77(111)67-104)138-100(98(121)122)64-74(108)87(117)89(136-100)76(110)66-103/h70-79,85-96,103-111,117-118H,6-69H2,1-5H3,(H,101,112)(H,102,113)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)/p-6 kdo2lipid4b CPD-3861 cpd24458 MNXM20381 peptidylamidoglycolate peptidylamidoglycolate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])*)*)* 18122;14768;8016 C03303 cpd24459 MNXM14969 6-aminohexanoate oligomer 6-aminohexanoate oligomer null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)[O-] C20988 CPD-3923 cpd24460 MNXM45346 campest-5-en-3-one campest-5-en-3-one C28H46O 398 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=CC[CH]3[CH]2CC[C@]2([CH]3CC[CH]2[C@@H](CC[C@H](C(C)C)C)C)C)C1)C ATIPVUGMJZAJPC-PHOXBLGLSA-N InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,23-26H,7-8,10-17H2,1-6H3/t19-,20-,23?,24?,25?,26?,27+,28-/m1/s1 CPD-3941 cpd24461 MNXM43342 BAS 110 BAS 110 C12H13Cl2N3O2 301 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[CH](C(c1ccc(cc1Cl)Cl)(O)C)n1cncn1 ZAIHDCVTOLNXJF-UHFFFAOYSA-N InChI=1S/C12H13Cl2N3O2/c1-12(18,9-4-3-8(13)5-10(9)14)11(19-2)17-7-15-6-16-17/h3-7,11,18H,1-2H3 CPD-4023 cpd24462 MNXM43343 BAS 111 BAS 111 C17H25N3O2 303 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH](C(C)(C)C)[CH](n1cncn1)CCCOc1ccccc1 UEELDJHOXQEBQT-UHFFFAOYSA-N InChI=1S/C17H25N3O2/c1-17(2,3)16(21)15(20-13-18-12-19-20)10-7-11-22-14-8-5-4-6-9-14/h4-6,8-9,12-13,15-16,21H,7,10-11H2,1-3H3 CPD-4024 cpd24463 MNXM507033 CPD-405 CPD-405 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH2+]CCOP(=O)(OC[C@H](OC(=O)*)COC(=O)*)[O-] cpd24464 MNXM87705 triadimefone triadimefone C14H16ClN3O2 293 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(C(C)(C)C)[CH](n1nccn1)Oc1ccc(cc1)Cl VLXVPGWOLWIVTF-UHFFFAOYSA-N InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-16-8-9-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 CPD-4061 cpd24465 MNXM491315 alpha-L-aspartylhydroxamate alpha-L-aspartylhydroxamate C4H8N2O4 148 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]([NH3+])CC(=O)NO ZBYVTTSIVDYQSO-UWTATZPHSA-M InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m1/s1 CPD-408 cpd24466 MNXM507034 CPD-409 CPD-409 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC(OC(=O)*)CO cpd24467 MNXM512015 Fe-Mo cofactor Fe-Mo cofactor C7H6Fe7MoNO7S9 991.536 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC1(CCC(=O)[O-])O[Mo]23(OC1=O)[S]1[Fe]45[S]3[Fe]36[S]2[Fe]21[C-4]1753[Fe]3(S4)[S]4[Fe]7(S2)[S]2[Fe]1(S6)[S]3[Fe]42 InChI=1S/C7H9O7.Fe7.Mo.N.S9/c8-4(9)1-2-7(14,6(12)13)3-5(10)11;;;;;;;;;;;;;;;;;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);;;;;;;;;;;;;;;;;;/q-1;;;;;;;;+2;;;;;;;;;;/CRV:14-1;;;;;;;;;;;;;;;;;; cpd24468 MNXM57949 avenasterol avenasterol C29H48O 412 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C(\C(C)C)/CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C OSELKOCHBMDKEJ-WGMIZEQOSA-N HMDB02374;HMDB06851 28604;24895;6016;80096 InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1 C08821;C15782 CPD-4125;CPD-4127 cpd24469 MNXM8079 24-methyldesmosterol 24-methyldesmosterol C28H46O 398 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC(=C(C)C)C)C)C)C1)C YTFTXKBJICNYCV-USKFMSNWSA-N InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,20,22-26,29H,7-8,10-17H2,1-6H3/t20-,22+,23?,24?,25?,26?,27+,28-/m1/s1 CPD-4141 cpd24470 MNXM13307 delta24-25-sitosterol delta24-25-sitosterol C29H48O 412 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC(=C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C YYLFLRIUDMIWTD-JUTJDYIZSA-N InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,20,23-27,30H,7-9,11-18H2,1-6H3/t20-,23+,24?,25?,26?,27?,28+,29-/m1/s1 CPD-4142 cpd24471 MNXM164687 CPD-415 CPD-415 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(COP(=O)([O-])[O-])COC(=O)* CPD-415 cpd24472 MNXM481835 24(25)-dihydrocycloartenol 24(25)-dihydrocycloartenol C30H52O 428 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC13[C@H]2CC[C@@H]2C3(C1)CC[C@@H](C2(C)C)O)C)C)C YABASAWVVRQMEU-SBAQNCMESA-N InChI=1S/C30H52O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h20-25,31H,8-19H2,1-7H3/t21-,22?,23+,24?,25+,27-,28+,29?,30?/m1/s1 cpd24473 MNXM14805 4alpha,14alpha-dimethyl-cholesta-8-enol 4alpha,14alpha-dimethyl-cholesta-8-enol C29H50O 414 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C)C IXVNEXDHXGHWLS-SGMLBUMVSA-N InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-13-17-29(7)25-12-11-23-21(4)26(30)15-16-27(23,5)24(25)14-18-28(22,29)6/h19-23,26,30H,8-18H2,1-7H3/t20-,21+,22?,23?,26+,27+,28-,29+/m1/s1 CPD-4182 cpd24474 MNXM37782 4alpha-methyl-cholesta-8,14-dienol 4alpha-methyl-cholesta-8,14-dienol C28H46O 398 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(CCC[C@H]([C@H]1CC=C2[C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C OUCINTVMAVITJZ-FEOMKCNXSA-N InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h13,18-20,22-23,26,29H,7-12,14-17H2,1-6H3/t19-,20+,22?,23?,26+,27-,28+/m1/s1 CPD-4183 cpd24475 MNXM4376 4alpha-methyl-cholesta-8-enol 4alpha-methyl-cholesta-8-enol C28H48O 400 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C SCEZIHJVTBQOLS-YIJYGBTNSA-N HMDB62394 28432;1948;20488;87051 InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24,26,29H,7-17H2,1-6H3/t19-,20+,22-,23+,24+,26+,27-,28+/m1/s1 C05110 CPD-4184 cpd24476 MNXM4375 lophenol lophenol C28H48O 400 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(CCC[C@H]([CH]1CC[CH]2[C@]1(C)CC[CH]1C2=CC[CH]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C LMYZQUNLYGJIHI-SPONXPENSA-N HMDB11605 18378;12050;6534 InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,26+,27-,28+/m1/s1 C08825 4-ALPHA-METHYL-5-ALPHA cpd24477 MNXM5350 (-)-maackiain-3-O-glucoside-6''-malonate (-)-maackiain-3-O-glucoside-6''-malonate C25H23O13 532 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@@H]2[C@H]3Oc3c2cc2c(c3)OCO2)[C@@H]([C@H]([C@@H]1O)O)O ZHXRWFOBROFZAC-LVYGOKBNSA-M 80396 InChI=1S/C25H24O13/c26-19(27)6-20(28)33-8-18-21(29)22(30)23(31)25(38-18)36-10-1-2-11-14(3-10)32-7-13-12-4-16-17(35-9-34-16)5-15(12)37-24(11)13/h1-5,13,18,21-25,29-31H,6-9H2,(H,26,27)/p-1/t13-,18+,21+,22-,23+,24-,25+/m0/s1 C16231 CPD-4223 cpd24478 MNXM4710 N-acetyl-L-histidine N-acetyl-L-histidine C8H10N3O3 197 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](NC(=O)C)Cc1c[nH]cn1 KBOJOGQFRVVWBH-ZETCQYMHSA-M 16437;12462;21554;7153;57772 InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-1/t7-/m0/s1 C02997 CPD-424 cpd24479 MNXM507035 CPD-426 CPD-426 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)NCC(=O)[O-] cpd24480 MNXM507036 CPD-427 CPD-427 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NC(=O)CC[C@@H](C(=O)[O-])NC(=O)* cpd24481 MNXM507037 CPD-432 CPD-432 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)[CH]([CH](C)*)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O cpd24482 MNXM3709 (L)-2-Amino-3-(carboxymethylthio)propionic acid (L)-2-Amino-3-(carboxymethylthio)propionic acid C5H8NO4S 179 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CSC[C@@H](C(=O)[O-])[NH3+] GBFLZEXEOZUWRN-VKHMYHEASA-M HMDB29415 16163;12745;22040;41438;8954;57662 InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1 C03727 CPD-44 cpd24483 MNXM14584 3-methyl-4-cis-hydroxy-2-butenal 3-methyl-4-cis-hydroxy-2-butenal C5H8O2 100 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C/C=O)/CO BSHDRMLUCYMQOP-DJWKRKHSSA-N 133364 InChI=1S/C5H8O2/c1-5(4-7)2-3-6/h2-3,7H,4H2,1H3/b5-2- CPD-4482 cpd24484 MNXM6825 3-methyl-4-trans-hydroxy-2-butenal 3-methyl-4-trans-hydroxy-2-butenal C5H8O2 100 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=O)/CO BSHDRMLUCYMQOP-GORDUTHDSA-N InChI=1S/C5H8O2/c1-5(4-7)2-3-6/h2-3,7H,4H2,1H3/b5-2+ CPD-4483 cpd24485 MNXM62100 1-(2,4-dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl) imidazole 1-(2,4-dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl) imidazole C18H14Cl4N2O 414 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(c(c1)Cl)CO[CH](c1ccc(cc1Cl)Cl)Cn1cncc1 BYBLEWFAAKGYCD-UHFFFAOYSA-N HMDB15242 6924;82892 InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2 C08070 CPD-4501 cpd24486 MNXM30984 (+-)-cis-1-acetyl-4-(p-((2-(2,4-dichlorophenyl)-2-(imidazol-1- ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine (+-)-cis-1-acetyl-4-(p-((2-(2,4-dichlorophenyl)-2-(imidazol-1- ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine C26H28Cl2N4O4 530 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(c(c1)Cl)[C@@]1(OC[C@H](O1)COc1ccc(cc1)N1CCN(CC1)C(=O)C)Cn1cncc1 XMAYWYJOQHXEEK-ZEQKJWHPSA-N HMDB12242 47518 InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1 CPD-4503 cpd24487 MNXM723451 (+-)-cis-4-(3-(4-tert-butylphenyl)-2-methylpropyl)-2,6- dimethylmorpholine (+-)-cis-4-(3-(4-tert-butylphenyl)-2-methylpropyl)-2,6- dimethylmorpholine C20H34NO 303 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[CH](Cc1ccc(cc1)C(C)(C)C)C[NH+]1C[C@H](C)O[C@@H](C1)C RYAUSSKQMZRMAI-UHFFFAOYSA-O HMDB37270 50145;50148 InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/p+1 C18787 CPD-4504;CPD-9543 cpd24488 MNXM32877 1-naphthalenesulfonamide, n-(6-aminohexyl)-5- chloro- 1-naphthalenesulfonamide, n-(6-aminohexyl)-5- chloro- C16H22ClN2O2S 340 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]CCCCCCNS(=O)(=O)c1cccc2c1cccc2Cl IDEHCMNLNCJQST-UHFFFAOYSA-O 47738 InChI=1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2/p+1 CPD-4507 cpd24489 MNXM92477 CPD-452 CPD-452 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@H]2[C@H](OP(=O)(OC[C@H](OC(=O)*)COC(=O)*)[O-])[C@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C HMDB11669 12194;53052;57265 acgpail_cho CPD-452 cpd24490 MNXM87541 1, 4-cyclohexanebis (methylamine), N,N'-bis(o- chlorobenzyl)-, dihydrochloride, trans- 1, 4-cyclohexanebis (methylamine), N,N'-bis(o- chlorobenzyl)-, dihydrochloride, trans- C22H30Cl2N2 390 ModelSEED 2 1 0 null 0 10000000 10000000 null null null Clc1ccccc1C[NH2+]C[CH]1CC[CH](CC1)C[NH2+]Cc1ccccc1Cl RZRPZWGIOOZIBE-UHFFFAOYSA-P 92062 InChI=1S/C22H28Cl2N2/c23-21-7-3-1-5-19(21)15-25-13-17-9-11-18(12-10-17)14-26-16-20-6-2-4-8-22(20)24/h1-8,17-18,25-26H,9-16H2/p+2 CPD-4521 cpd24491 MNXM88103 1-(4-(2-(diethylamino)ethoxy)phenyl)-1-(p-tolyl)-2-(p- chlorophenyl)ethanol 1-(4-(2-(diethylamino)ethoxy)phenyl)-1-(p-tolyl)-2-(p- chlorophenyl)ethanol C27H33ClNO2 437 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[NH+](CCOc1ccc(cc1)C(c1ccc(cc1)C)(Cc1ccc(cc1)Cl)O)CC SYHDSBBKRLVLFF-UHFFFAOYSA-O 135714 InChI=1S/C27H32ClNO2/c1-4-29(5-2)18-19-31-26-16-12-24(13-17-26)27(30,23-10-6-21(3)7-11-23)20-22-8-14-25(28)15-9-22/h6-17,30H,4-5,18-20H2,1-3H3/p+1 CPD-4522 cpd24492 MNXM35682 24-(dimethylamino)chol-5-en-3beta-ol 24-(dimethylamino)chol-5-en-3beta-ol C26H46NO 387 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[NH+](CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)C RZPPEFJMRVRCDD-XSLNCIIRSA-O HMDB01028 InChI=1S/C26H45NO/c1-18(7-6-16-27(4)5)22-10-11-23-21-9-8-19-17-20(28)12-14-25(19,2)24(21)13-15-26(22,23)3/h8,18,20-24,28H,6-7,9-17H2,1-5H3/p+1/t18-,20+,21+,22-,23+,24+,25+,26-/m1/s1 CPD-4542 cpd24493 MNXM22001 TeO2 TeO2 H2O3Te 178 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[Te](=O)O SITVSCPRJNYAGV-UHFFFAOYSA-L HMDB12288 30465;30477;33522 InChI=1S/H2O3Te/c1-4(2)3/h(H2,1,2,3)/p-2 CPD-4544 cpd24494 MNXM5756 formononetin-7-O-glucoside-6''-malonate formononetin-7-O-glucoside-6''-malonate C25H23O12 516 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O[C@@H]1O[C@H](COC(=O)CC(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O RDTAGQKYPGLCBK-GOZZSVHWSA-M 80389 InChI=1S/C25H24O12/c1-33-13-4-2-12(3-5-13)16-10-34-17-8-14(6-7-15(17)21(16)29)36-25-24(32)23(31)22(30)18(37-25)11-35-20(28)9-19(26)27/h2-8,10,18,22-25,30-32H,9,11H2,1H3,(H,26,27)/p-1/t18-,22-,23+,24-,25-/m1/s1 C16222 CPD-4562 cpd24495 MNXM46732 cicerin cicerin C17H14O7 330 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc2OCOc2cc1[C@@H]1COc2c(C1=O)c(O)cc(c2)O MNXNLFUKHPLPES-JTQLQIEISA-N HMDB38659 InChI=1S/C17H14O7/c1-21-12-5-14-13(23-7-24-14)4-9(12)10-6-22-15-3-8(18)2-11(19)16(15)17(10)20/h2-5,10,18-19H,6-7H2,1H3/t10-/m0/s1 CPD-4565 cpd24496 MNXM46733 cicerin-7-O-glucoside cicerin-7-O-glucoside C23H24O12 492 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](Oc2cc(O)c3c(c2)OC[C@H](C3=O)c2cc3OCOc3cc2OC)[C@@H]([C@H]([C@@H]1O)O)O JVEKRLQYVQBLDX-WUJHZDHISA-N InChI=1S/C23H24O12/c1-30-13-5-15-14(32-8-33-15)4-10(13)11-7-31-16-3-9(2-12(25)18(16)19(11)26)34-23-22(29)21(28)20(27)17(6-24)35-23/h2-5,11,17,20-25,27-29H,6-8H2,1H3/t11-,17+,20+,21-,22+,23?/m0/s1 CPD-4566 cpd24497 MNXM46734 cicerin-7-O-glucoside-6''-malonate cicerin-7-O-glucoside-6''-malonate C26H25O15 578 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1cc2OCOc2cc1[C@@H]1COc2c(C1=O)c(O)cc(c2)O[CH]1O[C@H](COC(=O)CC(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O LTKZEZHCMRVAQG-ILBAJTIPSA-M InChI=1S/C26H26O15/c1-35-14-5-16-15(38-9-39-16)4-11(14)12-7-36-17-3-10(2-13(27)21(17)22(12)31)40-26-25(34)24(33)23(32)18(41-26)8-37-20(30)6-19(28)29/h2-5,12,18,23-27,32-34H,6-9H2,1H3,(H,28,29)/p-1/t12-,18+,23+,24-,25+,26?/m0/s1 CPD-4567 cpd24498 MNXM484820 4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholesta-8,24-dien-3beta-ol 4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholesta-8,24-dien-3beta-ol C30H50O2 442 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@]12CC[C@@H]([C@@]2(C)CCC2=C1CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)[C@@H](CCC=C(C)C)C DWVYYKFZEDMMPU-XQVXCQOBSA-N InChI=1S/C30H50O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h9,21-22,25-26,31-32H,8,10-19H2,1-7H3/t21?,22?,25?,26-,28+,29+,30+/m0/s1 cpd24499 MNXM56629 homoferreirin-7-O-glucoside homoferreirin-7-O-glucoside C23H26O11 478 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](Oc2cc(O)c3c(c2)OC[C@H](C3=O)c2ccc(cc2OC)OC)[C@@H]([C@H]([C@@H]1O)O)O SOOKFNSEQRGYPG-GDHKSSGHSA-N InChI=1S/C23H26O11/c1-30-10-3-4-12(15(6-10)31-2)13-9-32-16-7-11(5-14(25)18(16)19(13)26)33-23-22(29)21(28)20(27)17(8-24)34-23/h3-7,13,17,20-25,27-29H,8-9H2,1-2H3/t13-,17+,20+,21-,22+,23?/m0/s1 CPD-4570 cpd24500 MNXM56630 homoferreirin-7-O-glucoside-6''-malonate homoferreirin-7-O-glucoside-6''-malonate C26H27O14 564 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1ccc(c(c1)OC)[C@@H]1COc2c(C1=O)c(O)cc(c2)O[CH]1O[C@H](COC(=O)CC(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O FXJQPPPELCWNHY-UMLPVETCSA-M InChI=1S/C26H28O14/c1-35-11-3-4-13(16(6-11)36-2)14-9-37-17-7-12(5-15(27)21(17)22(14)31)39-26-25(34)24(33)23(32)18(40-26)10-38-20(30)8-19(28)29/h3-7,14,18,23-27,32-34H,8-10H2,1-2H3,(H,28,29)/p-1/t14-,18+,23+,24-,25+,26?/m0/s1 CPD-4571 cpd24501 MNXM6859 4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol 4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol C30H48O2 440 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[C@]12CC[C@@H]([C@@]2(C)CCC2=C1CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)[C@@H](CCC=C(C)C)C PGGIMLIQOHYFIS-XQVXCQOBSA-N HMDB62378 InChI=1S/C30H48O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h9,19,21-22,25-26,32H,8,10-18H2,1-7H3/t21?,22?,25?,26-,28+,29+,30+/m0/s1 CPD-4573 cpd24502 MNXM37115 4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta,15alpha-diol 4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta,15alpha-diol C30H48O3 456 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[C@]12[CH](O)C[CH]([C@@]2(C)CCC2=C1CC[CH]1[C@]2(C)CC[C@@H](C1(C)C)O)[CH](CCC=C(C)C)C SFAFFKXDWJHUSZ-IXHCEPIESA-N InChI=1S/C30H48O3/c1-19(2)9-8-10-20(3)23-17-26(33)30(18-31)22-11-12-24-27(4,5)25(32)14-15-28(24,6)21(22)13-16-29(23,30)7/h9,18,20,23-26,32-33H,8,10-17H2,1-7H3/t20?,23?,24?,25-,26?,28+,29+,30+/m0/s1 cpd24503 MNXM6114 4alpha-hydroxymethyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol 4alpha-hydroxymethyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol C29H48O2 428 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CCC1=C2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC=C(C)C)C)C)C LEUVIESGHNFBEK-WKYRUEGDSA-N HMDB12170;HMDB62390 87289 InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,20,22-23,25-26,30-31H,7,9-18H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1 CPD-4575 cpd24504 MNXM6905 4alpha-formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol 4alpha-formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol C29H46O2 426 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CCC1=C2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC=C(C)C)C)C)C GFGANDKVOKQAGH-WKYRUEGDSA-N HMDB12167;HMDB62387 87287 InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,18,20,22-23,25-26,31H,7,9-17H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1 CPD-4576 cpd24505 MNXM89469 4alpha-hydroxymethyl-5alpha-cholesta-8,24-dien-3beta-ol 4alpha-hydroxymethyl-5alpha-cholesta-8,24-dien-3beta-ol C28H46O2 414 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1[C@@H](O)CC[C@]2([C@H]1CCC1=C2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC=C(C)C)C)C)C ORZKEIGPXNMCHC-BZBPNLPVSA-N HMDB12172;HMDB62392 52388 InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,19,21-24,26,29-30H,6,8-17H2,1-5H3/t19-,21?,22-,23+,24+,26+,27-,28+/m1/s1 CPD-4579 cpd24506 MNXM89470 4alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol 4alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol C28H44O2 412 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[C@@H]1[C@@H](O)CC[C@]2([C@H]1CCC1=C2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC=C(C)C)C)C)C ZLQSSFNCEUGGJF-BZBPNLPVSA-N HMDB62389 52615 InChI=1S/C28H44O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,17,19,21-24,26,30H,6,8-16H2,1-5H3/t19-,21?,22-,23+,24+,26+,27-,28+/m1/s1 CPD-4580 cpd24507 MNXM2876 5alpha-cholesta-8,24-dien-3-one 5alpha-cholesta-8,24-dien-3-one C27H42O 382 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2([C@H](C1)CCC1=C2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC=C(C)C)C)C)C AUNLIRXIJAVBNM-ZSBATXSLSA-N 194661 52386 InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,19-20,23-24H,6,8-17H2,1-5H3/t19-,20+,23-,24+,26+,27-/m1/s1 CPD-4581 cpd24508 MNXM89328 zaragozic acid C zaragozic acid C C40H47O14 754 ModelSEED -3 1 0 null 0 10000000 10000000 null null null C[CH](CCCc1ccccc1)/C=C/CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(O[C@@]1(C(=O)[O-])[C@](O)(C(=O)[O-])[C@H](O2)C(=O)[O-])CCC[CH]([CH](Cc1ccccc1)C)OC(=O)C KQMNJFMTGHRJHM-ZFSXNWTMSA-K 83934 InChI=1S/C40H50O14/c1-25(15-12-20-28-16-6-4-7-17-28)14-10-11-22-31(42)52-33-32(43)38(53-34(35(44)45)39(50,36(46)47)40(33,54-38)37(48)49)23-13-21-30(51-27(3)41)26(2)24-29-18-8-5-9-19-29/h4-10,14,16-19,25-26,30,32-34,43,50H,11-13,15,20-24H2,1-3H3,(H,44,45)(H,46,47)(H,48,49)/p-3/b14-10+/t25-,26+,30+,32+,33+,34+,38-,39+,40-/m0/s1 CPD-4585 cpd24509 MNXM11375 dihydrodemethylsterigmatocystin dihydrodemethylsterigmatocystin C17H12O6 312 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc2O[C@@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)CCO3 WUSMTEDKVPWFDN-BWKAKNAASA-N InChI=1S/C17H12O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21-17(7)23-11/h1-3,6-7,17-19H,4-5H2/t7-,17+/m0/s1 C20444 CPD-4586 cpd24510 MNXM11389 dihydrosterigmatocystin dihydrosterigmatocystin C18H14O6 326 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc2O[C@@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)CCO3 RHGQIWVTIHZRLI-DCXZOGHSSA-N HMDB30590 72677 InChI=1S/C18H14O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-4,7-8,18-19H,5-6H2,1H3/t8-,18+/m0/s1 C20445 CPD-4587 cpd24511 MNXM8542 dihydro-O-methylsterigmatocystin dihydro-O-methylsterigmatocystin C19H16O6 340 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc2O[C@@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1OC)CCO3 WSBZDTWHZJNGKQ-ZRNGKTOUSA-N HMDB30591 72678 InChI=1S/C19H16O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-5,8-9,19H,6-7H2,1-2H3/t9-,19+/m0/s1 C03944 CPD-4588 cpd24512 MNXM38197 5-methoxysterigmatocystin 5-methoxysterigmatocystin C19H14O7 354 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc(c2c1oc1c3c(O[CH]4[CH]3C=CO4)cc(c1c2=O)OC)O VVRUNWFPOWIBDY-UHFFFAOYSA-N InChI=1S/C19H14O7/c1-22-10-4-3-9(20)14-16(21)15-11(23-2)7-12-13(18(15)26-17(10)14)8-5-6-24-19(8)25-12/h3-8,19-20H,1-2H3 CPD-4589 cpd24513 MNXM82743 sterigmatin sterigmatin C17H10O6 310 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]c1cccc2c1c([O-])c1c(o2)cc2c(c1=[O+])[C-]1C=CO[CH]1O2 CWYJYLXZMAUSNI-UHFFFAOYSA-N InChI=1S/C17H10O6/c18-8-2-1-3-9-13(8)16(20)14-11(22-9)6-10-12(15(14)19)7-4-5-21-17(7)23-10/h1-7,17-19H CPD-4590 cpd24514 MNXM50956 dimethoxysterigmatocystin dimethoxysterigmatocystin C20H16O8 384 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1[CH]1C=CO[CH]1O2 RSPJLZQIZABVSE-UHFFFAOYSA-N HMDB30592 InChI=1S/C20H16O8/c1-23-10-7-11-13(8-4-5-26-20(8)27-11)18-15(10)16(22)14-9(21)6-12(24-2)17(25-3)19(14)28-18/h4-8,20-21H,1-3H3 CPD-4591 cpd24515 MNXM3059 D-Pantothenoyl-L-cysteine D-Pantothenoyl-L-cysteine C12H21N2O6S 322 ModelSEED -1 1 0 null 0 10000000 10000000 null null null SC[C@@H](C(=O)[O-])NC(=O)CCNC(=O)[C@@H](C(CO)(C)C)O QSYCTARXWYLMOF-CBAPKCEASA-M HMDB06834 18416;12439;21462;21463;7081;58480 InChI=1S/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/p-1/t7-,9-/m0/s1 C04079 HC01231;ptcys CPD-46 cpd24516 MNXM18765 isopentenyladenine-7-N-glucoside isopentenyladenine-7-N-glucoside C16H23N5O5 365 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)n1cnc2c1c(NCC=C(C)C)ncn2 ORUWKZNXHJIZKV-HMXKMONRSA-N 74321 InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)20-7-21(10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16+/m1/s1 CPD-4602 cpd24517 MNXM58113 isopentenyladenine-9-N-glucoside isopentenyladenine-9-N-glucoside C16H23N5O5 365 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)n1cnc2c1ncnc2NCC=C(C)C XEHLLUQVSRLWMH-HMXKMONRSA-N HMDB12240 72616 InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)21(7-20-10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16+/m1/s1 CPD-4603 cpd24518 MNXM16249 benzyladenine-7-N-glucoside benzyladenine-7-N-glucoside C18H21N5O5 387 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)n1cnc2c1c(ncn2)NCc1ccccc1 MFMRRPHRZQYKIJ-YYZLIPTLSA-N InChI=1S/C18H21N5O5/c24-7-11-13(25)14(26)15(27)18(28-11)23-9-22-17-12(23)16(20-8-21-17)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-15,18,24-27H,6-7H2,(H,19,20,21)/t11-,13-,14+,15-,18+/m1/s1 CPD-4607 cpd24519 MNXM16250 benzyladenine-9-N-glucoside benzyladenine-9-N-glucoside C18H21N5O5 387 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)n1cnc2c1ncnc2NCc1ccccc1 KRUUBWXADMDQSI-YYZLIPTLSA-N 72604 InChI=1S/C18H21N5O5/c24-7-11-13(25)14(26)15(27)18(28-11)23-9-22-12-16(20-8-21-17(12)23)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-15,18,24-27H,6-7H2,(H,19,20,21)/t11-,13-,14+,15-,18+/m1/s1 CPD-4608 cpd24520 MNXM18836 kinetin-7-N-glucoside kinetin-7-N-glucoside C16H19N5O6 377 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)n1cnc2c1c(ncn2)NCc1ccco1 AXJIOWGMASZFOU-HMXKMONRSA-N HMDB12243 InChI=1S/C16H19N5O6/c22-5-9-11(23)12(24)13(25)16(27-9)21-7-20-15-10(21)14(18-6-19-15)17-4-8-2-1-3-26-8/h1-3,6-7,9,11-13,16,22-25H,4-5H2,(H,17,18,19)/t9-,11-,12+,13-,16+/m1/s1 CPD-4610 cpd24521 MNXM18837 kinetin-9-N-glucoside kinetin-9-N-glucoside C16H19N5O6 377 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)n1cnc2c1ncnc2NCc1ccco1 OYLTWZIEBYEQGY-HMXKMONRSA-N HMDB12244 72620 InChI=1S/C16H19N5O6/c22-5-9-11(23)12(24)13(25)16(27-9)21-7-20-10-14(18-6-19-15(10)21)17-4-8-2-1-3-26-8/h1-3,6-7,9,11-13,16,22-25H,4-5H2,(H,17,18,19)/t9-,11-,12+,13-,16+/m1/s1 CPD-4611 cpd24522 MNXM22132 trans-zeatin-7-N-glucoside trans-zeatin-7-N-glucoside C16H23N5O6 381 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC/C(=C\CNc1ncnc2c1n(cn2)[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)/C HTDHRCLVWUEXIS-SBQJELAYSA-N InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2-/t9-,11-,12+,13-,16+/m1/s1 CPD-4612 cpd24523 MNXM22133 trans-zeatin-9-N-glucoside trans-zeatin-9-N-glucoside C16H23N5O6 381 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC/C(=C/CNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)/C VYRAJOITMBSQSE-GIHYWFGSSA-N 72609 InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16+/m1/s1 CPD-4613 cpd24524 MNXM17297 dihydrozeatin-7-N-glucose dihydrozeatin-7-N-glucose C16H25N5O6 383 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH](CCNc1ncnc2c1n(cn2)[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C WSELIHNWDGFXRQ-CLORPHGJSA-N 133475 InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)/t8?,9-,11-,12+,13-,16+/m1/s1 CPD-4615 cpd24525 MNXM11391 dihydrozeatin-9-N-glucoside dihydrozeatin-9-N-glucoside C16H25N5O6 383 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H](CCNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C DRPMMLWYLAPTPK-CLORPHGJSA-N HMDB12213 72612 InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)/t8?,9-,11-,12+,13-,16+/m1/s1 CPD-4616 cpd24526 MNXM16719 cis-zeatin-7-N-glucoside cis-zeatin-7-N-glucoside C16H23N5O6 381 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC/C(=C/CNc1ncnc2c1n(cn2)[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)/C HTDHRCLVWUEXIS-HNVSNYHQSA-N HMDB12201 80494 InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1 C16443 CPD-4618 cpd24527 MNXM47030 cis-zeatin-9-N-glucoside cis-zeatin-9-N-glucoside C16H23N5O6 381 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC/C(=C\CNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)/C VYRAJOITMBSQSE-SBQJELAYSA-N HMDB12202 72607 InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2-/t9-,11-,12+,13-,16+/m1/s1 CPD-4619 cpd24528 MNXM17298 dihydrozeatin-9-N-glucoside-O-glucoside dihydrozeatin-9-N-glucoside-O-glucoside C22H35N5O11 545 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OC[C@H](CCNc2ncnc3c2ncn3[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O KDIRTCPHKDPWMQ-ASAMELDWSA-N HMDB12212 133477 InChI=1S/C22H35N5O11/c1-9(6-36-22-18(35)16(33)14(31)11(5-29)38-22)2-3-23-19-12-20(25-7-24-19)27(8-26-12)21-17(34)15(32)13(30)10(4-28)37-21/h7-11,13-18,21-22,28-35H,2-6H2,1H3,(H,23,24,25)/t9?,10-,11-,13-,14-,15+,16+,17-,18-,21+,22+/m1/s1 CPD-4621 cpd24529 MNXM22134 trans-zeatin-O-glucoside-7-N-glucoside trans-zeatin-O-glucoside-7-N-glucoside C22H33N5O11 543 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OC/C(=C/CNc2ncnc3c2ncn3[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)/C)[C@@H]([C@H]([C@@H]1O)O)O DTPCZPXFOQSQNC-YDZGMUMUSA-N InChI=1S/C22H33N5O11/c1-9(6-36-22-18(35)16(33)14(31)11(5-29)38-22)2-3-23-19-12-20(25-7-24-19)27(8-26-12)21-17(34)15(32)13(30)10(4-28)37-21/h2,7-8,10-11,13-18,21-22,28-35H,3-6H2,1H3,(H,23,24,25)/b9-2+/t10-,11-,13-,14-,15+,16+,17-,18-,21+,22+/m1/s1 CPD-4622 cpd24530 MNXM9611 1-deoxy-capsidiol 1-deoxy-capsidiol C15H24O 220 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=C)[C@@H]1CC=C2[C@@](C1)(C)[C@H](C)[C@@H](CC2)O TWGYXCCDWSORFO-QHSBEEBCSA-N 72638 InChI=1S/C15H24O/c1-10(2)12-5-6-13-7-8-14(16)11(3)15(13,4)9-12/h6,11-12,14,16H,1,5,7-9H2,2-4H3/t11-,12-,14-,15-/m1/s1 CPD-4662 cpd24531 MNXM10002 1beta-hydroxy-5-epiaristolochene 1beta-hydroxy-5-epiaristolochene C15H24O 220 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=C)[C@@H]1CC=C2[C@@](C1)(C)[C@H](C)CC[C@H]2O NJWPLFBOSCSZFA-QHSBEEBCSA-N 72642 InChI=1S/C15H24O/c1-10(2)12-6-7-13-14(16)8-5-11(3)15(13,4)9-12/h7,11-12,14,16H,1,5-6,8-9H2,2-4H3/t11-,12-,14-,15-/m1/s1 CPD-4663 cpd24532 MNXM40189 actinomycinate actinomycinate C62H110N12O18 1306 ModelSEED 4 1 0 null 0 10000000 10000000 null null null O[CH]([NH+]([CH](C(O)O)C(C)C)C)CN([CH]([C@@H]1CCC[NH+]1[CH]([C@@H](C(C)C)NC(=O)[CH]([CH](O)C)NC(=O)c1c2nc3c(ccc(c3oc2c(c(=O)c1N)C)C)C(=O)N[CH](C(=O)N[C@@H]([CH]([NH+]1CCC[C@H]1[CH](N(C[CH]([NH+]([CH](C(O)O)C(C)C)C)O)C)O)O)C(C)C)[CH](O)C)O)O)C OOFTUHVNEJLFSC-INAYLVPZSA-Q InChI=1S/C62H106N12O18/c1-27(2)42(59(86)73-23-17-19-36(73)57(84)69(13)25-38(77)71(15)48(29(5)6)61(88)89)65-55(82)44(33(11)75)67-53(80)35-22-21-31(9)51-46(35)64-47-40(41(63)50(79)32(10)52(47)92-51)54(81)68-45(34(12)76)56(83)66-43(28(3)4)60(87)74-24-18-20-37(74)58(85)70(14)26-39(78)72(16)49(30(7)8)62(90)91/h21-22,27-30,33-34,36-39,42-45,48-49,57-62,75-78,84-91H,17-20,23-26,63H2,1-16H3,(H,65,82)(H,66,83)(H,67,80)(H,68,81)/p+3/t33?,34?,36-,37-,38?,39?,42+,43+,44?,45?,48?,49?,57?,58?,59?,60?/m0/s1 CPD-4681 cpd24533 MNXM6904 4alpha-carboxy-5alpha-cholesta-8,24-dien-3beta-ol 4alpha-carboxy-5alpha-cholesta-8,24-dien-3beta-ol C28H43O3 428 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C(=O)[O-])O)C)C JHIWIFRQJXLNEU-XSJUYMIFSA-M HMDB62385 194657 63844;64967 InChI=1S/C28H44O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h7,18,20-21,23-25,29H,6,8-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,23+,24+,25?,27-,28-/m1/s1 CPD-4702 cpd24534 MNXM9705 15-hydroxysolavetivone 15-hydroxysolavetivone C15H22O2 234 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC1=CC(=O)C[C@H]([C@]21CC[C@H](C2)C(=C)C)C JPVDGXUSNAEUIC-JMSVASOKSA-N 85159 InChI=1S/C15H22O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h7,11-12,16H,1,4-6,8-9H2,2-3H3/t11-,12-,15+/m1/s1 CPD-4741 cpd24535 MNXM9814 2-dehydrolubimin 2-dehydrolubimin C15H22O2 234 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[C@H]1CC(=O)C[C@H]([C@]21CC[C@H](C2)C(=C)C)C RXSSJEZNYYKUBE-CXTNEJHOSA-N InChI=1S/C15H22O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-13H,1,4-8H2,2-3H3/t11-,12-,13+,15+/m1/s1 CPD-4742 cpd24536 MNXM8116 3-hydroxylubimin 3-hydroxylubimin C15H24O3 252 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[C@H]1C[C@@H](O)[C@@H]([C@H]([C@]21CC[C@H](C2)C(=C)C)C)O YIGYYGXJIDAEOF-OJVARPOJSA-N 85160 InChI=1S/C15H24O3/c1-9(2)11-4-5-15(7-11)10(3)14(18)13(17)6-12(15)8-16/h8,10-14,17-18H,1,4-7H2,2-3H3/t10-,11-,12-,13-,14-,15+/m1/s1 CPD-4744 cpd24537 MNXM14560 3-hydroxy-15-dihydrolubimin 3-hydroxy-15-dihydrolubimin C15H26O3 254 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1C[C@@H](O)[C@@H]([C@H]([C@]21CC[C@H](C2)C(=C)C)C)O NPIIWZCGVADPIE-KYFQHEKYSA-N InChI=1S/C15H26O3/c1-9(2)11-4-5-15(7-11)10(3)14(18)13(17)6-12(15)8-16/h10-14,16-18H,1,4-8H2,2-3H3/t10-,11-,12+,13-,14-,15+/m1/s1 CPD-4746 cpd24538 MNXM521743 GA110 GA110 C20H26O5 348 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@]2(C)[C@@H]3CC[C@H]4C[C@@]3([C@H]([C@@H]2[C@](C1)(C)C(=O)[O-])C(=O)[O-])CC4=C SFGDEUSMQMGAFH-STYDOKSQSA-L InChI=1S/C20H28O5/c1-10-6-20-7-11(10)4-5-13(20)18(2)8-12(21)9-19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/p-2/t11?,12-,13-,14+,15-,18-,19+,20-/m0/s1 cpd24539 MNXM92327 GA97 GA97 C20H26O6 364 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@]2(C)[C@@H]3CC[C@@]4(C[C@@]3([C@H]([C@@H]2[C@](C1)(C)C(=O)[O-])C(=O)[O-])CC4=C)O DBFXNHHIIKEXPP-JOJUGDBLSA-L HMDB41496 InChI=1S/C20H28O6/c1-10-6-19-9-20(10,26)5-4-12(19)17(2)7-11(21)8-18(3,16(24)25)14(17)13(19)15(22)23/h11-14,21,26H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/p-2/t11-,12-,13+,14-,17-,18+,19-,20-/m0/s1 CPD-477 cpd24540 MNXM34437 2,3-dihydroquercetagetin 2,3-dihydroquercetagetin C15H12O8 320 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(cc1O)[CH]1Oc2cc(O)c(c(c2C(=O)[CH]1O)O)O ZNBDQMJXQLCTLQ-UHFFFAOYSA-N InChI=1S/C15H12O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,14-20,22H CPD-4801 cpd24541 MNXM58923 kanamycin X kanamycin X C18H38N3O12 485 ModelSEED 3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)[NH3+])O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)O OHNBRQGGOHMIAP-NOAMYHISSA-Q 72756;72797 InChI=1S/C18H35N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-11(26)8(21)9(24)6(2-22)30-17/h4-18,22-29H,1-3,19-21H2/p+3/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 C20614 CPD-4824 cpd24542 MNXM9512 (Z)-2-methylpropanal-oxime (Z)-2-methylpropanal-oxime C4H9NO 87 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(/C=N\O)C SYJPAKDNFZLSMV-HYXAFXHYSA-N 61144 InChI=1S/C4H9NO/c1-4(2)3-5-6/h3-4,6H,1-2H3/b5-3- C20315 CPD-4861 cpd24543 MNXM3069 N-hydroxy-L-valine N-hydroxy-L-valine C5H10NO3 133 ModelSEED -1 1 0 null 0 10000000 10000000 null null null ON[C@H](C(=O)[O-])C(C)C PXEKBQAJOBYINU-BYPYZUCNSA-M 61138;61140 InChI=1S/C5H11NO3/c1-3(2)4(6-9)5(7)8/h3-4,6,9H,1-2H3,(H,7,8)/p-1/t4-/m0/s1 C20313 CPD-4862 cpd24544 MNXM3057 N,N-dihydroxy-L-valine N,N-dihydroxy-L-valine C5H10NO4 149 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC([C@@H](C(=O)[O-])N(O)O)C VWRMUTKBDQWLAX-BYPYZUCNSA-M 61141;61142 InChI=1S/C5H11NO4/c1-3(2)4(5(7)8)6(9)10/h3-4,9-10H,1-2H3,(H,7,8)/p-1/t4-/m0/s1 C20314 CPD-4863 cpd24545 MNXM81353 CPD-4893 CPD-4893 C10H16 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C1CCC2([CH]1C2)C(C)C NDVASEGYNIMXJL-UHFFFAOYSA-N 50027 InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3 C16777 CPD-4893 cpd24546 MNXM169435 (+)-(1S)-alpha-thujene (+)-(1S)-alpha-thujene C10H16 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CC[C@@]2([C@H]1C2)C(C)C KQAZVFVOEIRWHN-RGURZIINSA-N InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10?/m0/s1 cpd24547 MNXM9350 (+)-2-carene (+)-2-carene C10H16 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=C[C@H]2[C@@H](CC1)C2(C)C IBVJWOMJGCHRRW-BDAKNGLRSA-N InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h6,8-9H,4-5H2,1-3H3/t8-,9+/m1/s1 CPD-4901 cpd24548 MNXM3127 (Z)-beta-ocimene (Z)-beta-ocimene C10H16 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C/C(=C\CC=C(C)C)/C IHPKGUQCSIINRJ-CSKARUKUSA-N HMDB30088;HMDB30089 10436;64280;87574 InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+ C09873 CPD-4889;CPD-4903 cpd24549 MNXM9354 (+)-isomenthol (+)-isomenthol C10H20O 156 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@@H]1CC[C@@H]([C@H](C1)O)C(C)C NOOLISFMXDJSKH-BBBLOLIVSA-N InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10+/m1/s1 CPD-4944 cpd24550 MNXM12445 (+)-neoisomenthol (+)-neoisomenthol C10H20O 156 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@@H]1CC[C@@H]([C@@H](C1)O)C(C)C NOOLISFMXDJSKH-OPRDCNLKSA-N HMDB41628 18451 InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10-/m1/s1 CPD-4945 cpd24551 MNXM8128 3-phenylpropionyl-CoA 3-phenylpropionyl-CoA C30H40N7O17P3S 899 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)CCc1ccccc1)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O HYSDRCZPYSOWME-FUEUKBNZSA-J 85675;85676 InChI=1S/C30H44N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-7,16-17,19,23-25,29,40-41H,8-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/t19-,23-,24-,25+,29-/m1/s1 CPD-503 cpd24552 MNXM5594 CPD-504 CPD-504 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)OC[CH](CO)O CPD-504 cpd24553 MNXM22484 alpha,epsilon-diketopimelate alpha,epsilon-diketopimelate C7H6O6 188 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(C(=O)[O-])CCCC(=O)C(=O)[O-] DYOMGPBEPIHZAA-UHFFFAOYSA-L InChI=1S/C7H8O6/c8-4(6(10)11)2-1-3-5(9)7(12)13/h1-3H2,(H,10,11)(H,12,13)/p-2 CPD-5061 cpd24554 MNXM9543 1,4-dihydrodipicolinate 1,4-dihydrodipicolinate C7H5NO4 169 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C1=NC(=CCC1)C(=O)[O-] ASVRZUOBVUEPHE-UHFFFAOYSA-M InChI=1S/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h2-3,8H,1H2,(H,9,10)(H,11,12)/p-1 CPD-5062 cpd24555 MNXM507038 CPD-5161 CPD-5161 C108H178N2O27P2 1998 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OCC[CH](CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O)NC(=O)C ZTJFEYPCTFISRM-VYAQHDCDSA-L InChI=1S/C108H180N2O27P2/c1-71(2)35-20-36-72(3)37-21-38-73(4)39-22-40-74(5)41-23-42-75(6)43-24-44-76(7)45-25-46-77(8)47-26-48-78(9)49-27-50-79(10)51-28-52-80(11)53-29-54-81(12)55-30-56-82(13)57-31-58-83(14)59-32-60-84(15)61-33-62-85(16)63-34-64-86(17)65-66-128-138(124,125)137-139(126,127)136-106-94(110-88(19)116)98(120)102(92(70-114)132-106)133-105-93(109-87(18)115)97(119)103(91(69-113)131-105)134-108-101(123)104(96(118)90(68-112)130-108)135-107-100(122)99(121)95(117)89(67-111)129-107/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,86,89-108,111-114,117-123H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-70H2,1-19H3,(H,109,115)(H,110,116)(H,124,125)(H,126,127)/p-2/b72-37+,73-39+,74-41-,75-43-,76-45-,77-47-,78-49-,79-51-,80-53-,81-55-,82-57-,83-59-,84-61-,85-63-/t86-,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99-,100-,101-,102+,103+,104-,105-,106-,107+,108-/m0/s1 cpd24556 MNXM507039 CPD-5162 CPD-5162 C114H188N2O32P2 2160 ModelSEED -2 1 0 null 0 10000000 10000000 null null null 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InChI=1S/C114H190N2O32P2/c1-72(2)35-20-36-73(3)37-21-38-74(4)39-22-40-75(5)41-23-42-76(6)43-24-44-77(7)45-25-46-78(8)47-26-48-79(9)49-27-50-80(10)51-28-52-81(11)53-29-54-82(12)55-30-56-83(13)57-31-58-84(14)59-32-60-85(15)61-33-62-86(16)63-34-64-87(17)65-66-138-149(133,134)148-150(135,136)147-111-96(116-89(19)122)101(127)107(93(70-120)142-111)144-110-95(115-88(18)121)100(126)108(92(69-119)141-110)145-114-106(132)109(146-113-105(131)103(129)98(124)91(68-118)140-113)99(125)94(143-114)71-137-112-104(130)102(128)97(123)90(67-117)139-112/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,87,90-114,117-120,123-132H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-71H2,1-19H3,(H,115,121)(H,116,122)(H,133,134)(H,135,136)/p-2/b73-37+,74-39+,75-41-,76-43-,77-45-,78-47-,79-49-,80-51-,81-53-,82-55-,83-57-,84-59-,85-61-,86-63-/t87-,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102-,103-,104-,105-,106-,107+,108+,109-,110-,111?,112-,113+,114-/m0/s1 cpd24557 MNXM507041 CPD-5164 CPD-5164 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cpd24558 MNXM507042 CPD-5165 CPD-5165 C132H218N2O47P2 2646 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OCC[CH](CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)O)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O)O)O)O)O)NC(=O)C IOYSGTVJJKIUCN-FKYGVFICSA-L 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cpd24559 MNXM507043 CPD-5166 CPD-5166 C138H228N2O52P2 2808 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OCC[CH](CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)O)O)O)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O)O)O)O)O)NC(=O)C VNYRSEASZNQGSH-AQHWEWAISA-L 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cpd24560 MNXM507044 CPD-5167 CPD-5167 C144H238N2O57P2 2970 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OCC[CH](CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O)O)[C@H]([C@@H]([C@@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)O)O)O)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O)O)O)O)O)NC(=O)C YRUUGXZUKTWFST-OOZOTMKBSA-L InChI=1S/C144H240N2O57P2/c1-77(2)35-20-36-78(3)37-21-38-79(4)39-22-40-80(5)41-23-42-81(6)43-24-44-82(7)45-25-46-83(8)47-26-48-84(9)49-27-50-85(10)51-28-52-86(11)53-29-54-87(12)55-30-56-88(13)57-31-58-89(14)59-32-60-90(15)61-33-62-91(16)63-34-64-92(17)65-66-184-204(178,179)203-205(180,181)202-136-106(146-94(19)156)116(166)128(102(74-154)192-136)195-135-105(145-93(18)155)115(165)129(101(73-153)191-135)196-141-127(177)131(198-143-134(122(172)112(162)99(71-151)189-143)201-144-133(121(171)111(161)100(72-152)190-144)200-140-125(175)119(169)109(159)97(69-149)187-140)114(164)104(194-141)76-183-138-126(176)130(113(163)103(193-138)75-182-137-123(173)117(167)107(157)95(67-147)185-137)197-142-132(120(170)110(160)98(70-150)188-142)199-139-124(174)118(168)108(158)96(68-148)186-139/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,92,95-144,147-154,157-177H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-76H2,1-19H3,(H,145,155)(H,146,156)(H,178,179)(H,180,181)/p-2/b78-37+,79-39+,80-41-,81-43-,82-45-,83-47-,84-49-,85-51-,86-53-,87-55-,88-57-,89-59-,90-61-,91-63-/t92-,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128+,129+,130-,131-,132-,133-,134-,135-,136?,137-,138-,139+,140+,141-,142+,143+,144+/m0/s1 cpd24561 MNXM507045 CPD-5168 CPD-5168 C150H248N2O62P2 3132 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OCC[CH](CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O)O)O)O)[C@H]([C@@H]([C@@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)O)O)O)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O)O)O)O)O)NC(=O)C JECWIAQBRVYUQC-AGEPFZHISA-L InChI=1S/C150H250N2O62P2/c1-78(2)35-20-36-79(3)37-21-38-80(4)39-22-40-81(5)41-23-42-82(6)43-24-44-83(7)45-25-46-84(8)47-26-48-85(9)49-27-50-86(10)51-28-52-87(11)53-29-54-88(12)55-30-56-89(13)57-31-58-90(14)59-32-60-91(15)61-33-62-92(16)63-34-64-93(17)65-66-193-215(187,188)214-216(189,190)213-141-108(152-95(19)163)119(174)132(104(75-161)202-141)205-140-107(151-94(18)162)118(173)133(103(74-160)201-140)206-146-131(186)135(208-149-139(126(181)115(170)101(72-158)199-149)212-150-138(125(180)114(169)102(73-159)200-150)211-145-129(184)122(177)111(166)98(69-155)196-145)117(172)106(204-146)76-191-142-130(185)134(207-148-137(124(179)113(168)100(71-157)198-148)210-144-128(183)121(176)110(165)97(68-154)195-144)116(171)105(203-142)77-192-147-136(123(178)112(167)99(70-156)197-147)209-143-127(182)120(175)109(164)96(67-153)194-143/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,93,96-150,153-161,164-186H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-77H2,1-19H3,(H,151,162)(H,152,163)(H,187,188)(H,189,190)/p-2/b79-37+,80-39+,81-41-,82-43-,83-45-,84-47-,85-49-,86-51-,87-53-,88-55-,89-57-,90-59-,91-61-,92-63-/t93-,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132+,133+,134-,135-,136-,137-,138-,139-,140-,141?,142-,143+,144+,145+,146-,147-,148+,149+,150+/m0/s1 cpd24562 MNXM507046 CPD-5169 CPD-5169 C156H258N2O67P2 3294 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OCC[CH](CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O)O)O)O)[C@H]([C@@H]([C@@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)O)O)O)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O)O)O)O)NC(=O)C MLMXJWWXMCLAMG-FTQNMTOGSA-L InChI=1S/C156H260N2O67P2/c1-79(2)35-20-36-80(3)37-21-38-81(4)39-22-40-82(5)41-23-42-83(6)43-24-44-84(7)45-25-46-85(8)47-26-48-86(9)49-27-50-87(10)51-28-52-88(11)53-29-54-89(12)55-30-56-90(13)57-31-58-91(14)59-32-60-92(15)61-33-62-93(16)63-34-64-94(17)65-66-202-226(196,197)225-227(198,199)224-146-110(158-96(19)170)122(182)136(106(76-168)212-146)215-145-109(157-95(18)169)121(181)137(105(75-167)211-145)216-152-135(195)140(219-155-144(129(189)117(177)102(72-164)209-155)223-156-143(128(188)116(176)103(73-165)210-156)222-151-134(194)138(118(178)104(74-166)206-151)217-148-130(190)123(183)111(171)97(67-159)203-148)120(180)108(214-152)77-200-147-133(193)139(218-154-142(127(187)115(175)101(71-163)208-154)221-150-132(192)125(185)113(173)99(69-161)205-150)119(179)107(213-147)78-201-153-141(126(186)114(174)100(70-162)207-153)220-149-131(191)124(184)112(172)98(68-160)204-149/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,94,97-156,159-168,171-195H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-78H2,1-19H3,(H,157,169)(H,158,170)(H,196,197)(H,198,199)/p-2/b80-37+,81-39+,82-41-,83-43-,84-45-,85-47-,86-49-,87-51-,88-53-,89-55-,90-57-,91-59-,92-61-,93-63-/t94-,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123-,124-,125-,126-,127-,128-,129-,130+,131-,132-,133-,134-,135-,136+,137+,138-,139-,140-,141-,142-,143-,144-,145-,146?,147-,148+,149+,150+,151+,152-,153-,154+,155+,156+/m0/s1 cpd24563 MNXM507047 CPD-5170 CPD-5170 C162H268N2O72P2 3456 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OCC[CH](CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O)O)O)O)[C@H]([C@@H]([C@@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)O)O)O)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O)O)O)O)O)NC(=O)C AALOZWVGCDVETJ-OAJCCTSPSA-L InChI=1S/C162H270N2O72P2/c1-80(2)35-20-36-81(3)37-21-38-82(4)39-22-40-83(5)41-23-42-84(6)43-24-44-85(7)45-25-46-86(8)47-26-48-87(9)49-27-50-88(10)51-28-52-89(11)53-29-54-90(12)55-30-56-91(13)57-31-58-92(14)59-32-60-93(15)61-33-62-94(16)63-34-64-95(17)65-66-211-237(205,206)236-238(207,208)235-151-112(164-97(19)177)125(190)140(108(77-175)222-151)225-150-111(163-96(18)176)124(189)141(107(76-174)221-150)226-158-139(204)145(230-161-149(132(197)119(184)103(72-170)219-161)234-162-148(131(196)118(183)104(73-171)220-162)233-157-138(203)143(121(186)106(75-173)216-157)228-156-137(202)142(120(185)105(74-172)215-156)227-153-133(198)126(191)113(178)98(67-165)212-153)123(188)110(224-158)78-209-152-136(201)144(229-160-147(130(195)117(182)102(71-169)218-160)232-155-135(200)128(193)115(180)100(69-167)214-155)122(187)109(223-152)79-210-159-146(129(194)116(181)101(70-168)217-159)231-154-134(199)127(192)114(179)99(68-166)213-154/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,95,98-162,165-175,178-204H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-79H2,1-19H3,(H,163,176)(H,164,177)(H,205,206)(H,207,208)/p-2/b81-37+,82-39+,83-41-,84-43-,85-45-,86-47-,87-49-,88-51-,89-53-,90-55-,91-57-,92-59-,93-61-,94-63-/t95-,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126-,127-,128-,129-,130-,131-,132-,133+,134-,135-,136-,137+,138-,139-,140+,141+,142-,143-,144-,145-,146-,147-,148-,149-,150-,151?,152-,153+,154+,155+,156+,157+,158-,159-,160+,161+,162+/m0/s1 cpd24564 MNXM35598 23,24-dihydrocucurbitacin A 23,24-dihydrocucurbitacin A C32H48O9 576 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@]12C(=O)C[C@]3([C@@]([CH]2CC=C2[C@H]1C[C@H](O)C(=O)C2(C)C)(C)C[C@H]([CH]3[C@](C(=O)CCC(OC(=O)C)(C)C)(O)C)O)C JQYBXGHAERAJMN-DKYZHUEVSA-N InChI=1S/C32H48O9/c1-17(34)41-27(2,3)12-11-23(37)31(8,40)25-21(36)14-29(6)22-10-9-18-19(13-20(35)26(39)28(18,4)5)32(22,16-33)24(38)15-30(25,29)7/h9,19-22,25,33,35-36,40H,10-16H2,1-8H3/t19-,20+,21-,22?,25?,29+,30-,31+,32+/m1/s1 CPD-5204 cpd24565 MNXM3826 23,24-dihydrocucurbitacin B 23,24-dihydrocucurbitacin B C32H48O8 560 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)OC(CCC(=O)[C@@]([CH]1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([CH]2CC=C2[C@H]1C[C@H](O)C(=O)C2(C)C)C)C)(O)C)(C)C QZJJDOYZVRUEDY-NRNCYQGDSA-N 62217 InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25,34-35,39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1 C20787 CPD-5205 cpd24566 MNXM41976 amphomycin amphomycin C58H88N13O20 1289 ModelSEED -3 1 0 null 0 10000000 10000000 null null null CC[CH](CCCCC/C=C/CC(=O)N[CH](C(=O)N[CH]([CH](C(=O)[O-])C)C(=O)N[CH](C(=O)NCC(=O)N[CH](C(=O)NCC(=O)N[CH](C(=O)N[CH](C(=O)N1CCC[CH]1C(=O)N[CH]([CH]1NC(=O)[CH]2N(C1=O)CCCC2)C)C(C)C)[CH]([NH3+])C)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C XBNDESPXQUOOBQ-WYMLVPIESA-K InChI=1S/C58H91N13O20/c1-8-30(4)18-13-11-9-10-12-14-21-39(72)63-36(26-44(79)80)51(83)68-46(31(5)58(90)91)54(86)65-35(25-43(77)78)50(82)60-27-40(73)64-34(24-42(75)76)49(81)61-28-41(74)66-47(32(6)59)55(87)67-45(29(2)3)56(88)71-23-17-20-38(71)52(84)62-33(7)48-57(89)70-22-16-15-19-37(70)53(85)69-48/h12,14,29-38,45-48H,8-11,13,15-28,59H2,1-7H3,(H,60,82)(H,61,81)(H,62,84)(H,63,72)(H,64,73)(H,65,86)(H,66,74)(H,67,87)(H,68,83)(H,69,85)(H,75,76)(H,77,78)(H,79,80)(H,90,91)/p-3/b14-12+ CPD-5221 cpd24567 MNXM588707 PbS PbS PbS 239 ModelSEED 0 1 0 null 0 10000000 10000000 null null null S=[Pb] MIXDRAMRMDOQJH-UHFFFAOYSA-N InChI=1S/Pb.H2S/h;1H2 cpd24568 MNXM167069 Anglesite Anglesite null 303.258 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)[O-].[Pb] InChI=1S/H2O4S.Pb/c1-5(2,3)4;/h(H2,1,2,3,4);/q;+2/CRV:5.6; CPD-530 cpd24569 MNXM34361 2,3,16-triacetate-15-oxo-23,24-dihydroxycucurbitacin 2,3,16-triacetate-15-oxo-23,24-dihydroxycucurbitacin C36H50O10 642 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)O[C@@H]1C[C@@]2([C@]([C@H]1[C@](C(=O)/C=C/C(O)(C)C)(O)C)(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1C=C([C@H](C2(C)C)OC(=O)C)OC(=O)C)C)C MOFQIPFNEJEBTM-FHSFSRIASA-N InChI=1S/C36H50O10/c1-19(37)44-24-16-23-22(32(6,7)30(24)46-21(3)39)12-13-26-33(8)17-25(45-20(2)38)29(34(33,9)18-28(41)35(23,26)10)36(11,43)27(40)14-15-31(4,5)42/h12,14-16,23,25-26,29-30,42-43H,13,17-18H2,1-11H3/b15-14+/t23-,25-,26+,29+,30-,33+,34-,35+,36+/m1/s1 CPD-5321 cpd24570 MNXM114273 CPD-538 CPD-538 C5H13N2O6P 228 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(OCC[NH3+])OC[CH]([NH3+])C(=O)[O-] UQDJGEHQDNVPGU-BYPYZUCNSA-N HMDB31950 15916;15082;9117;16542;13169;21391;6303;57565;57804 InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/t4-/m0/s1 C03872 CPD-480;CPD-538 cpd24571 MNXM486767 4-chloromercuribenzenesulfonate 4-chloromercuribenzenesulfonate C6H4ClHgO3S 394 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Cl[Hg]c1ccc(cc1)S(=O)(=O)[O-] InChI=1S/C6H5O3S.ClH.Hg/c7-10(8,9)6-4-2-1-3-5-6;;/h2-5H,(H,7,8,9);1H;/q;;+1/CRV:1.3,10.6;; cpd24572 MNXM9769 2,5,7-trihydroxy-4'-methoxyisoflavanone 2,5,7-trihydroxy-4'-methoxyisoflavanone C16H14O6 302 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc(cc1)[C@H]1[C@H](O)Oc2c(C1=O)c(O)cc(c2)O IIQJLBKXWGKSKE-CZUORRHYSA-N 133308 InChI=1S/C16H14O6/c1-21-10-4-2-8(3-5-10)13-15(19)14-11(18)6-9(17)7-12(14)22-16(13)20/h2-7,13,16-18,20H,1H3/t13-,16-/m1/s1 CPD-5421 cpd24573 MNXM65509 6-benzylamino-2-[2-hydroxyethylamino]-9-methylpurine 6-benzylamino-2-[2-hydroxyethylamino]-9-methylpurine C15H18N6O 298 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCCNc1nc(NCc2ccccc2)c2c(n1)n(C)cn2 GTVPOLSIJWJJNY-UHFFFAOYSA-O HMDB35233 44661 InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)/p+1 CPD-5442 cpd24574 MNXM61671 N-(2-methoxy-4-pyridyl)-N'-phenylurea N-(2-methoxy-4-pyridyl)-N'-phenylurea C13H13N3O2 243 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1nccc(c1)NC(=O)Nc1ccccc1 HATOTLUJWFPHHP-UHFFFAOYSA-N InChI=1S/C13H13N3O2/c1-18-12-9-11(7-8-14-12)16-13(17)15-10-5-3-2-4-6-10/h2-9H,1H3,(H2,14,15,16,17) CPD-5482 cpd24575 MNXM53061 F-PU F-PU C12H9ClFN3O 265 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(Nc1ccnc(c1)Cl)Nc1cccc(c1)F CBUADMXRPOWERQ-UHFFFAOYSA-N InChI=1S/C12H9ClFN3O/c13-11-7-10(4-5-15-11)17-12(18)16-9-3-1-2-8(14)6-9/h1-7H,(H2,15,16,17,18) CPD-5483 cpd24576 MNXM61237 6-(N-isopent-2-enyl-N-methylamino)-purine 6-(N-isopent-2-enyl-N-methylamino)-purine C12H16N4 216 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH](c1ncnc2c1nc[nH]2)CC=C(C)C ARJBIAHZHYEFJG-UHFFFAOYSA-N InChI=1S/C12H16N4/c1-8(2)4-5-9(3)10-11-12(15-6-13-10)16-7-14-11/h4,6-7,9H,5H2,1-3H3,(H,13,14,15,16) CPD-5484 cpd24577 MNXM21433 quercetin-3-O-glucoside-7-O-rhamnoside quercetin-3-O-glucoside-7-O-rhamnoside C27H30O16 610 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]1O[CH](Oc2c(oc3c(c2=O)c(O)cc(c3)O[CH]2O[CH](C)[CH]([CH]([CH]2O)O)O)c2ccc(c(c2)O)O)[CH]([CH]([CH]1O)O)O OTUCXMIQUNROBJ-UHFFFAOYSA-M HMDB37538 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/p-1 CPD-5521 cpd24578 MNXM681015 quercetin 3-O-beta-[beta-D-glucopyranosyl(1->6)D-glucopyranoside]-7-O-alpha-L-rhamnopyranoside quercetin 3-O-beta-[beta-D-glucopyranosyl(1->6)D-glucopyranoside]-7-O-alpha-L-rhamnopyranoside C33H40O21 772 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]1O[CH](OC[CH]2O[CH](Oc3c(oc4c(c3=O)c(O)cc(c4)O[CH]3O[CH](C)[CH]([CH]([CH]3O)O)O)c3ccc(c(c3)O)O)[CH]([CH]([CH]2O)O)O)[CH]([CH]([CH]1O)O)O UVTUVMGAQABOCL-UHFFFAOYSA-M InChI=1S/C33H40O21/c1-9-19(38)23(42)27(46)32(49-9)50-11-5-14(37)18-15(6-11)51-29(10-2-3-12(35)13(36)4-10)30(22(18)41)54-33-28(47)25(44)21(40)17(53-33)8-48-31-26(45)24(43)20(39)16(7-34)52-31/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3/p-1 CPD-5522 cpd24579 MNXM37745 4-vinylpyridine 4-vinylpyridine C7H7N 105 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=Cc1ccncc1 KFDVPJUYSDEJTH-UHFFFAOYSA-N InChI=1S/C7H7N/c1-2-7-3-5-8-6-4-7/h2-6H,1H2 CPD-5542 cpd24580 MNXM507049 CPD-557 CPD-557 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CCCNC(=[NH2+])N[CH]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[O-] cpd24581 MNXM12403 N-monomethylethanolamine N-monomethylethanolamine C3H10NO 75 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[NH2+]CCO OPKOKAMJFNKNAS-UHFFFAOYSA-O 21763 InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3/p+1 CPD-5601 cpd24582 MNXM724992 N-dimethylethanolamine N-dimethylethanolamine C4H12NO 89 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OCC[NH+](C)C UEEJHVSXFDXPFK-UHFFFAOYSA-O HMDB32231 271436 InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3/p+1 CPD-5602 cpd24583 MNXM13161 trimethylaminoacetone trimethylaminoacetone C6H14NO 116 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC(=O)C[N+](C)(C)C HMDB12296 InChI=1S/C6H14NO/c1-6(8)5-7(2,3)4/h5H2,1-4H3/q+1/CRV:7+1 CPD-5621 cpd24584 MNXM39602 9-mercaptodesthiobiotin 9-mercaptodesthiobiotin C10H17N2O3S 246 ModelSEED -1 1 0 null 0 10000000 10000000 null null null SC[CH]1NC(=O)N[CH]1CCCCCC(=O)[O-] ZARFDBYKHCOTRH-SFYZADRCSA-M 133388 InChI=1S/C10H18N2O3S/c13-9(14)5-3-1-2-4-7-8(6-16)12-10(15)11-7/h7-8,16H,1-6H2,(H,13,14)(H2,11,12,15)/p-1/t7-,8+/m1/s1 CPD-5662 cpd24585 MNXM1574 N6-acetyl-L-lysine N6-acetyl-L-lysine C8H16N2O3 188 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)NCCCC[C@@H](C(=O)[O-])[NH3+] DTERQYGMUDWYAZ-ZETCQYMHSA-N HMDB00206 17752;12665;21874;40659;7409;58260 InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 C02727 CPD-567 cpd24586 MNXM507446 D,L-malic semialdehyde D,L-malic semialdehyde C4H5O4 118 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C[CH](CC(=O)[O-])O QWHDXIUUXWGQME-UHFFFAOYSA-M InChI=1S/C4H6O4/c5-2-3(6)1-4(7)8/h2-3,6H,1H2,(H,7,8)/p-1 cpd24587 MNXM40127 acidomycin acidomycin C9H14NO3S 217 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCCCC[CH]1SCC(=O)N1 CSOJYIADHHNGRM-UHFFFAOYSA-M InChI=1S/C9H15NO3S/c11-7-6-14-8(10-7)4-2-1-3-5-9(12)13/h8H,1-6H2,(H,10,11)(H,12,13)/p-1 CPD-5683 cpd24588 MNXM507050 CPD-571 CPD-571 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)NCCO cpd24589 MNXM35451 2-mercaptoadenine 2-mercaptoadenine C5H4N5S 167 ModelSEED -1 1 0 null 0 10000000 10000000 null null null S=C1N=C(N)[CH]2C(=N1)N=CN2 NIWFQWFNIQNBFO-UHFFFAOYSA-N InChI=1S/C5H5N5S/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1-2H,(H3,6,7,8,9,10,11) CPD-5722 cpd24590 MNXM86996 thioadenine S-methylether thioadenine S-methylether C6H7N5S 181 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSc1[n-]c(=N)c2c(n1)[nH]cn2 AEADVYOMMKWSGT-UHFFFAOYSA-N InChI=1S/C6H7N5S/c1-12-6-10-4(7)3-5(11-6)9-2-8-3/h2-3H,1H3,(H2,7,8,9,10,11) CPD-5723 cpd24591 MNXM87036 thioguanine S-methylether thioguanine S-methylether C6H7N5S 181 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSc1nc(N)nc2c1[nH]cn2 PJRFTQDYQKFUCM-UHFFFAOYSA-N InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2-3H,1H3,(H2,7,8,9,10) CPD-5724 cpd24592 MNXM507051 CPD-5727 CPD-5727 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(N[CH](C(=O)[O-])CCC(=O)*)CC[CH](C(=O)[O-])NC(=O)c1ccc(cc1)[N+]1=CN2[CH](C1)CNc1c2c(=O)[nH]c(n1)N cpd24593 MNXM725829 TTFA TTFA C8H4F3O2S 222 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(C(F)(F)F)CC(=O)c1cccs1 UGHMGUXSEYFBLC-DAXSKMNVSA-M InChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-4,13H/p-1/b7-4- CPD-5743 cpd24594 MNXM42278 antimycin A antimycin A C28H40N2O9 548 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCC[CH]1C(=O)O[C@H](C)[C@@H](C(=O)O[C@H]([C@@H]1OC(=O)CC(C)C)C)NC(=O)c1cccc(c1O)NC=O UIFFUZWRFRDZJC-SBOOETFBSA-N 22584;94396 InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1 CPD-5744 cpd24595 MNXM507052 CPD-576 CPD-576 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@@H](C(=O)[O-])NC(=O)* cpd24596 MNXM680771 prenyl-P-P-GlcNAc-ManNAc-P-Gro prenyl-P-P-GlcNAc-ManNAc-P-Gro C74H122N2O22P3 1486 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC[C@H](COP(=O)(O[C@@H]1[C@@H](CO)O[C@H]([C@H]([C@H]1O)NC(=O)C)O[CH]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)NC(=O)C)OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[O-])O XBAAEKNACXMQRG-UTNJJWRHSA-K InChI=1S/C74H125N2O22P3/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-91-100(87,88)98-101(89,90)97-74-68(76-63(14)80)71(84)72(65(48-78)94-74)96-73-67(75-62(13)79)70(83)69(82)66(95-73)50-93-99(85,86)92-49-64(81)47-77/h25,27,29,31,33,35,37,39,41,43,45,64-74,77-78,81-84H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,75,79)(H,76,80)(H,85,86)(H,87,88)(H,89,90)/p-3/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67+,68-,69-,70-,71-,72-,73-,74+/m1/s1 cpd24597 MNXM588630 p-PAPA-Glc p-PAPA-Glc C13H17NO7 299 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC(=O)c2ccc(cc2)N)[C@@H]([C@H]([C@@H]1O)O)O DZWLQKNUQNGEPR-UHFFFAOYSA-N InChI=1S/C13H17NO7/c14-7-3-1-6(2-4-7)12(19)21-13-11(18)10(17)9(16)8(5-15)20-13/h1-4,8-11,13,15-18H,5,14H2 cpd24598 MNXM487425 4alpha-hydroxy-5,6,7,8-tetrahydrobiopterin 4alpha-hydroxy-5,6,7,8-tetrahydrobiopterin C9H15N5O4 257 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NC1=NC(=O)[C@]2(C(=N1)NC[C@@H](N2)[CH]([CH](O)C)O)O KJKIEFUPAPPGBC-SUEYYJLCSA-O InChI=1S/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)/p+1/t3-,4?,5-,9?/m0/s1 cpd24599 MNXM2046 (9Z,11E,14Z)-(13S)-hydroperoxyoctadeca-(9,11,14)-trienoate (9Z,11E,14Z)-(13S)-hydroperoxyoctadeca-(9,11,14)-trienoate C18H29O4 310 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCC/C=C\[C@@H](/C=C/C=C\CCCCCCCC(=O)[O-])OO UYQGVDXDXBAABN-FQSPHKRJSA-M 36435;10942;18621;48905;58757 InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,11-3-,15-12+/t17-/m0/s1 C04785 CPD-59;CPD-725 cpd24600 MNXM1095 (R)-phenyllactate (R)-phenyllactate C9H9O3 166 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@@H](C(=O)[O-])Cc1ccccc1 VOXXWSYKYCBWHO-MRVPVSSYSA-M HMDB00748;HMDB00475;HMDB00563;HMDB00779 11009;25998;32978;8100 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1/t8-/m1/s1 C05607 CPD-5921;CPD-7999 cpd24601 MNXM31150 (-)-7-iso-JA (-)-7-iso-JA C12H17O3 210 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC/C=C\C[C@@H]1[C@@H](CCC1=O)CC(=O)[O-] ZNJFBWYDHIGLCU-RWCMCFKCSA-M InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10+/m0/s1 CPD-5941 cpd24602 MNXM30122 (+)-jasmonate (+)-jasmonate C12H17O3 210 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC/C=C\C[C@H]1[C@@H](CCC1=O)CC(=O)[O-] ZNJFBWYDHIGLCU-CMIOBCHKSA-M InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10-/m0/s1 CPD-5943 cpd24603 MNXM80437 2-methylquinoline 2-methylquinoline C10H9N 143 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1ccc2c(n1)cccc2 SMUQFGGVLNAIOZ-UHFFFAOYSA-N HMDB42004 132813 InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3 CPD-5944 cpd24604 MNXM151647 2Fe-2S 2Fe-2S Fe2S2 176 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *S[Fe]1(S*)S[Fe](S1)(S*)S* 49601;21134;49600;64605 2fe2s cpd24605 MNXM1287 N-formyl-L-glutamate N-formyl-L-glutamate C6H7NO5 175 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=CN[C@H](C(=O)[O-])CCC(=O)[O-] ADZLWSMFHHHOBV-BYPYZUCNSA-L HMDB03470 17684;12504;21710;48309;21711;7278 InChI=1S/C6H9NO5/c8-3-7-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-2/t4-/m0/s1 C01045 Nforglu CPD-600 cpd24606 MNXM44138 L-ribose L-ribose C5H10O5 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1O[C@@H]([C@H]([C@H]1O)O)O HMFHBZSHGGEWLO-FCAWWPLPSA-N 46997;47005;47015 InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5-/m0/s1 CPD-6001 cpd24607 MNXM32949 1-O-beta-D-glucopyranosyl-D-mannitol 1-O-beta-D-glucopyranosyl-D-mannitol C12H24O11 344 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H]([C@@H](CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O SERLAGPUMNYUCK-DCUALPFSSA-N InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 CPD-6021 cpd24608 MNXM38120 5-fluorodeoxyuridine monophosphate 5-fluorodeoxyuridine monophosphate C9H10FN2O8P 326 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])n1cc(F)c(=O)nc1O HFEKDTCAMMOLQP-RRKCRQDMSA-L HMDB60394 2129 InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/p-2/t5-,6+,7+/m0/s1 C04242 CPD-6061 cpd24609 MNXM507054 CPD-608 CPD-608 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-] cpd24610 MNXM5830 1-(3-aminopropyl)-4-aminobutanal 1-(3-aminopropyl)-4-aminobutanal C7H18N2O 144 ModelSEED 2 1 0 null 0 10000000 10000000 null null null O=CCCC[NH2+]CCC[NH3+] JNZUMEMWAPJNLC-UHFFFAOYSA-P HMDB12135 51824;58869 InChI=1S/C7H16N2O/c8-4-3-6-9-5-1-2-7-10/h7,9H,1-6,8H2/p+2 CPD-6121 cpd24611 MNXM13849 1,5-diazabicyclononane 1,5-diazabicyclononane C7H15N2 126 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C1CC[NH+]2[CH](N1)CCC2 IHGJZNUBLMAEGL-UHFFFAOYSA-O 73949 InChI=1S/C7H14N2/c1-3-7-8-4-2-6-9(7)5-1/h7-8H,1-6H2/p+1 CPD-6122 cpd24612 MNXM9552 1-(3-aminopropyl)-pyrrolinium 1-(3-aminopropyl)-pyrrolinium C7H16N2 127 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [NH3+]CCC[N+]1=CCCC1 IWGWVCORJJKREY-UHFFFAOYSA-O 18961 InChI=1S/C7H15N2/c8-4-3-7-9-5-1-2-6-9/h5H,1-4,6-8H2/q+1/p+1 CPD-6123 cpd24613 MNXM1262 2-hydroxy-6-oxo-6-phenyl-2,4-hexadienoate 2-hydroxy-6-oxo-6-phenyl-2,4-hexadienoate C12H9O4 218 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O/C(=C\C=C\C(=O)C(=O)[O-])/c1ccccc1 RDRDHXDYMGUCKE-KXBBGWRGSA-M 17820;1137;11458;11587;11588;19619;58284;64687 InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/p-1/b7-4+,11-8- C01273 CPD-613 cpd24614 MNXM12402 N-methyl-beta-alanine N-methyl-beta-alanine C4H9NO2 103 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH2+]CCC(=O)[O-] VDIPNVCWMXZNFY-UHFFFAOYSA-N InChI=1S/C4H9NO2/c1-5-3-2-4(6)7/h5H,2-3H2,1H3,(H,6,7) CPD-6141 cpd24615 MNXM12331 N,N-dimethyl-beta-alanine N,N-dimethyl-beta-alanine C5H11NO2 117 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH+](CCC(=O)[O-])C JMOXSQYGVIXBBZ-UHFFFAOYSA-N InChI=1S/C5H11NO2/c1-6(2)4-3-5(7)8/h3-4H2,1-2H3,(H,7,8) CPD-6142 cpd24616 MNXM65208 o-topolin o-topolin C12H13N5O 243 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccccc1CNc1ncnc2c1NCN2 IDKDLXDWOYHNGL-UHFFFAOYSA-O InChI=1S/C12H13N5O/c18-9-4-2-1-3-8(9)5-13-11-10-12(15-6-14-10)17-7-16-11/h1-4,7,14,18H,5-6H2,(H2,13,15,16,17)/p+1 CPD-6161 cpd24617 MNXM66257 p-topolin p-topolin C12H13N5O 243 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(cc1)CNc1ncnc2c1NCN2 PYCVMXJTRFADRI-UHFFFAOYSA-O InChI=1S/C12H13N5O/c18-9-3-1-8(2-4-9)5-13-11-10-12(15-6-14-10)17-7-16-11/h1-4,7,14,18H,5-6H2,(H2,13,15,16,17)/p+1 CPD-6162 cpd24618 MNXM9759 2,4,6-trioxoheptanoate 2,4,6-trioxoheptanoate C7H7O5 172 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C/C(=C/C(=C/C(=O)C(=O)[O-])/O)/O VAKFRAZWNDUNDE-UHFFFAOYSA-M 19338;36554 InChI=1S/C7H8O5/c1-4(8)2-5(9)3-6(10)7(11)12/h2-3H2,1H3,(H,11,12)/p-1 CPD-617 cpd24619 MNXM17973 GA38 GA38 C20H25O6 362 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)CC[C@@H]([C@]2(C)C(=O)OC3)O GAQSCLQIDHHPEE-BGACTFDASA-M HMDB36902 InChI=1S/C20H26O6/c1-10-7-19-8-20(10,25)6-3-11(19)18-5-4-12(21)17(2,16(24)26-9-18)14(18)13(19)15(22)23/h11-14,21,25H,1,3-9H2,2H3,(H,22,23)/p-1/t11-,12-,13+,14+,17-,18+,19-,20-/m0/s1 CPD-6203 cpd24620 MNXM90279 (2S,3S)-2-hydroxybutane-1,2,3-tricarboxylate (2S,3S)-2-hydroxybutane-1,2,3-tricarboxylate C7H7O7 206 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC([C@@H](C(=O)[O-])C)(C(=O)[O-])O YNOXCRMFGMSKIJ-NFNCENRGSA-K HMDB00379;HMDB03610 10860;15598;11592;11618;19630;19695;30835;1203;19696;30836;50948;58853 InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7+/m1/s1 C02225 2mcit CPD-622 cpd24621 MNXM521745 GA13 GA13 C20H23O7 378 ModelSEED -3 1 0 null 0 10000000 10000000 null null null C=C1C[C@@]23C[C@@H]1CC[C@H]3[C@]1([C@H]([C@@H]2C(=O)[O-])[C@](C)(C(=O)[O-])[C@H](CC1)O)C(=O)[O-] UYRCHWLYXIQJKK-FLQOHCAQSA-K InChI=1S/C20H26O7/c1-9-7-19-8-10(9)3-4-11(19)20(17(26)27)6-5-12(21)18(2,16(24)25)14(20)13(19)15(22)23/h10-14,21H,1,3-8H2,2H3,(H,22,23)(H,24,25)(H,26,27)/p-3/t10?,11-,12+,13-,14-,18-,19+,20-/m1/s1 cpd24622 MNXM521755 GA43 GA43 C20H23O8 394 ModelSEED -3 1 0 null 0 10000000 10000000 null null null C=C1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H]([C@@H]2C(=O)[O-])[C@](C)(C(=O)[O-])[C@H]([C@H](C1)O)O)C(=O)[O-] FQTLNSKVFLETSS-XGBALLAGSA-K InChI=1S/C20H26O8/c1-8-5-19-6-9(8)3-4-11(19)20(17(27)28)7-10(21)14(22)18(2,16(25)26)13(20)12(19)15(23)24/h9-14,21-22H,1,3-7H2,2H3,(H,23,24)(H,25,26)(H,27,28)/p-3/t9?,10-,11+,12+,13+,14-,18-,19-,20+/m0/s1 cpd24623 MNXM521756 GA46 GA46 C20H23O7 378 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@]2(C(=O)[O-])[C@@H]3CC[C@@H]4C[C@@]3([C@H]([C@@H]2[C@](C1)(C)C(=O)[O-])C(=O)[O-])CC4=C FDSHYIREUMEWEX-GDKSBHILSA-K InChI=1S/C20H26O7/c1-9-5-19-6-10(9)3-4-12(19)20(17(26)27)8-11(21)7-18(2,16(24)25)14(20)13(19)15(22)23/h10-14,21H,1,3-8H2,2H3,(H,22,23)(H,24,25)(H,26,27)/p-3/t10?,11-,12-,13-,14-,18-,19+,20-/m1/s1 cpd24624 MNXM11671 GA28 GA28 C20H23O8 394 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]1[C@H]2[C@]([C@H]3[C@]41CC(=C)[C@](C4)(O)CC3)(CC[C@@H]([C@@]2(C)C(=O)[O-])O)C(=O)[O-] YPZCOEDTKIYBEB-ZVBXRXONSA-K 24241 InChI=1S/C20H26O8/c1-9-7-18-8-19(9,28)5-3-10(18)20(16(26)27)6-4-11(21)17(2,15(24)25)13(20)12(18)14(22)23/h10-13,21,28H,1,3-8H2,2H3,(H,22,23)(H,24,25)(H,26,27)/p-3/t10-,11+,12-,13-,17-,18+,19+,20-/m1/s1 CPD-6225 cpd24625 MNXM13542 (2betaOH)-GA28 (2betaOH)-GA28 C20H23O9 410 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]1[C@H]2[C@]([C@H]3[C@]41CC(=C)[C@](C4)(O)CC3)(C[C@@H]([C@@H]([C@@]2(C)C(=O)[O-])O)O)C(=O)[O-] DYVHOWCHNAWQBM-YBBILEQGSA-K InChI=1S/C20H26O9/c1-8-5-18-7-19(8,29)4-3-10(18)20(16(27)28)6-9(21)13(22)17(2,15(25)26)12(20)11(18)14(23)24/h9-13,21-22,29H,1,3-7H2,2H3,(H,23,24)(H,25,26)(H,27,28)/p-3/t9-,10+,11+,12+,13-,17-,18-,19-,20+/m0/s1 CPD-6226 cpd24626 MNXM507055 CPD-624 CPD-624 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)N[CH]1[C@@H](O)CC(O[C@H]1[C@@H]([C@@H](COP(=O)([O-])[O-])O)O)(O)C(=O)[O-] cpd24627 MNXM16894 CPD-6242 CPD-6242 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2C[C@H](N(C2)*)C(=O)*)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C CPD-6242 cpd24628 MNXM11186 CPD-6262 CPD-6262 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC[C@@H](C(=O)NCC(=O)[O-])[NH3+] CPD-6262 cpd24629 MNXM63937 N-P-tosyl-L-lysinechloromethyl ketone N-P-tosyl-L-lysinechloromethyl ketone C14H20ClNO3S 317 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)CC(C)C InChI=1S/C14H20ClNO3S/c1-10(2)8-13(14(17)9-15)16-20(18,19)12-6-4-11(3)5-7-12/h4-7,10,13,16H,8-9H2,1-3H3/t13-/m0/s1/CRV:20.6 CPD-6302 cpd24630 MNXM93067 [procollagen] trans 4-hyroxy-L-proline [procollagen] trans 4-hyroxy-L-proline null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N1C[CH](C[C@H]1C(=O)*)O CPD-6321 cpd24631 MNXM18161 GASSH GASSH C10H18N4O5S2 338 ModelSEED 0 1 0 null 0 10000000 10000000 null null null SSC[C@@H](C(=O)NCC(=O)N)NC(=O)CC[C@@H](C(=O)[O-])[NH3+] BGNRTMCCDBRFLL-UHFFFAOYSA-N InChI=1S/C10H18N4O5S2/c11-5(10(18)19)1-2-8(16)14-6(4-21-20)9(17)13-3-7(12)15/h5-6,20H,1-4,11H2,(H2,12,15)(H,13,17)(H,14,16)(H,18,19) CPD-6403 cpd24632 MNXM56581 2-hydroxy-7-methoxy-1,4-benzoxazin-3-one 2-hydroxy-7-methoxy-1,4-benzoxazin-3-one C9H9NO4 195 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1ccc2c(c1)O[CH](C(=O)N2)O NDEPTLCFICMYLH-UHFFFAOYSA-N HMDB38055 InChI=1S/C9H9NO4/c1-13-5-2-3-6-7(4-5)14-9(12)8(11)10-6/h2-4,9,12H,1H3,(H,10,11) CPD-6404 cpd24633 MNXM43617 benzoxazin-3-one benzoxazin-3-one C8H7NO2 149 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1COc2c(N1)cccc2 QRCGFTXRXYMJOS-UHFFFAOYSA-N InChI=1S/C8H7NO2/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10) CPD-6405 cpd24634 MNXM4645 (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate C9H11NO3 181 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]([C@@H](C(=O)[O-])[NH3+])c1ccccc1 VHVGNTVUSQUXPS-YUMQZZPRSA-N HMDB02184 16795;13067;21401;6336;57901 InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8-/m0/s1 C03290 CPD-644;CPD-8855 cpd24635 MNXM61842 methylbenzoate methylbenzoate C8H8O2 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)c1ccccc1 QPJVMBTYPHYUOC-UHFFFAOYSA-N HMDB33968 25280;72775 InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3 C20645 CPD-6441 cpd24636 MNXM36049 3,4-dihydroxy-2-butanone 3,4-dihydroxy-2-butanone C4H8O3 104 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)[CH](CO)O SEYLPRWNVFCVRQ-UHFFFAOYSA-N InChI=1S/C4H8O3/c1-3(6)4(7)2-5/h4-5,7H,2H2,1H3 CPD-6485 cpd24637 MNXM18506 2-(2-hydroxy-7-methoxy-1,4-benzoxazin-3-one)-beta-D-glucopyranose 2-(2-hydroxy-7-methoxy-1,4-benzoxazin-3-one)-beta-D-glucopyranose C16H21NO10 387 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](O[CH]2Oc3cc(OC)ccc3N(C2=O)OC)[C@@H]([C@H]([C@@H]1O)O)O UOASSFRPBORTCT-JEBCWQFKSA-N InChI=1S/C16H21NO10/c1-23-7-3-4-8-9(5-7)25-16(14(22)17(8)24-2)27-15-13(21)12(20)11(19)10(6-18)26-15/h3-5,10-13,15-16,18-21H,6H2,1-2H3/t10-,11-,12+,13-,15?,16?/m1/s1 CPD-6561 cpd24638 MNXM7309 (2R)-4-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside (2R)-4-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside C15H19NO10 373 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](O[CH]2Oc3cc(OC)ccc3N(C2=O)O)[C@@H]([C@H]([C@@H]1O)O)O WTGXAWKVZMQEDA-XFWGRBSCSA-N 16603;11443;19355;4287;914;37573 InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14+,15-/m1/s1 C04831;C15768 CPD-6562 cpd24639 MNXM40504 alamethicin alamethicin C93H154N22O24 1962 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(NC(=O)C(NC(=O)[C@H](C(C)C)[NH2+][C@H]([CH]1CCCN1C(=O)C(NC(=O)[C@@H](NC(=O)CNC(=O)C(NC(=O)[C@H](C(C)C)NC(=O)C(NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(NC(=O)[C@H](NC(=O)C(NC(=O)[CH]1CCCN1C(=O)C(NC(=O)C)(C)C)(C)C)C)(C)C)C)CCC(=O)N)(C)C)(C)C)CC(C)C)(C)C)C)(C)C)(C)C)CCC(=O)[O-])CCC(=O)N)Cc1ccccc1 VFBOWGAHHRQZOX-FLHBWLENSA-G InChI=1S/C93H154N22O24/c1-48(2)44-60(74(128)109-93(25,26)85(139)114-42-30-34-61(114)51(7)97-67(49(3)4)76(130)112-91(21,22)83(137)113-90(19,20)81(135)104-58(38-41-66(121)122)72(126)103-57(36-39-63(94)118)71(125)100-56(47-116)45-55-32-28-27-29-33-55)101-65(120)46-96-78(132)86(11,12)111-77(131)68(50(5)6)105-82(136)89(17,18)108-73(127)59(37-40-64(95)119)102-69(123)52(8)98-79(133)87(13,14)107-70(124)53(9)99-80(134)88(15,16)110-75(129)62-35-31-43-115(62)84(138)92(23,24)106-54(10)117/h27-29,32-33,48-53,56-62,67-68,97,116H,30-31,34-47H2,1-26H3,(H2,94,118)(H2,95,119)(H,96,132)(H,98,133)(H,99,134)(H,100,125)(H,101,120)(H,102,123)(H,103,126)(H,104,135)(H,105,136)(H,106,117)(H,107,124)(H,108,127)(H,109,128)(H,110,129)(H,111,131)(H,112,130)(H,113,137)(H,121,122)/p-7/t51-,52+,53+,56+,57-,58+,59+,60-,61?,62?,67-,68-/m0/s1 CPD-6601 cpd24640 MNXM11211 curcumin 4'-O-beta-D-gentiobioside curcumin 4'-O-beta-D-gentiobioside C33H40O16 692 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(cc3OC)/C=C/C(=O)CC(=O)/C=C/c3ccc(c(c3)OC)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O IHJHVEOMJHXPKL-ORWZVCRDSA-N InChI=1S/C33H40O16/c1-44-22-11-16(5-9-20(22)37)3-7-18(35)13-19(36)8-4-17-6-10-21(23(12-17)45-2)47-33-31(43)29(41)27(39)25(49-33)15-46-32-30(42)28(40)26(38)24(14-34)48-32/h3-13,24-35,37-43H,14-15H2,1-2H3/b7-3+,8-4+,18-13-/t24-,25-,26-,27-,28+,29+,30-,31-,32-,33-/m1/s1 CPD-6624 cpd24641 MNXM8469 curcumin 4'-O-beta-D-gentiobiosyl 4''-O-beta-D-glucoside curcumin 4'-O-beta-D-gentiobiosyl 4''-O-beta-D-glucoside C39H50O21 854 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(cc3OC)/C=C/C(=O)CC(=O)/C=C/c3ccc(c(c3)OC)O[CH]3O[C@@H](CO)[C@@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O ONUWIQDGPDCVOI-JTMSAEIHSA-N InChI=1S/C39H50O21/c1-53-23-11-17(5-9-21(23)56-38-35(51)32(48)29(45)26(15-41)59-38)3-7-19(42)13-20(43)8-4-18-6-10-22(24(12-18)54-2)57-39-36(52)33(49)30(46)27(60-39)16-55-37-34(50)31(47)28(44)25(14-40)58-37/h3-13,25-42,44-52H,14-16H2,1-2H3/b7-3+,8-4+,19-13-/t25-,26+,27-,28-,29+,30-,31+,32-,33+,34-,35+,36-,37-,38?,39-/m1/s1 CPD-6625 cpd24642 MNXM16931 curcumin 4',4''-O-beta-D-digentiobioside curcumin 4',4''-O-beta-D-digentiobioside C45H60O26 1016 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1O[C@H](OC[C@@H]2O[CH](Oc3ccc(cc3OC)/C=C/C(=O)CC(=O)/C=C/c3ccc(c(c3)OC)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O QQCCVSOGYVAKGY-YHPMQNCKSA-N InChI=1S/C45H60O26/c1-62-24-11-18(5-9-22(24)66-44-40(60)36(56)32(52)28(70-44)16-64-42-38(58)34(54)30(50)26(14-46)68-42)3-7-20(48)13-21(49)8-4-19-6-10-23(25(12-19)63-2)67-45-41(61)37(57)33(53)29(71-45)17-65-43-39(59)35(55)31(51)27(15-47)69-43/h3-13,26-48,50-61H,14-17H2,1-2H3/b7-3+,8-4+,20-13-/t26-,27+,28-,29+,30-,31+,32-,33+,34+,35-,36+,37-,38-,39+,40-,41+,42-,43+,44?,45+/m0/s1 CPD-6626 cpd24643 MNXM14790 4-O-met-DIBOA-Glc 4-O-met-DIBOA-Glc C15H19NO9 357 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](O[CH]2Oc3ccccc3N(C2=O)OC)[C@@H]([C@H]([C@@H]1O)O)O SXGAXOMQODZFEX-QUNQUYFKSA-N InChI=1S/C15H19NO9/c1-22-16-7-4-2-3-5-8(7)23-15(13(16)21)25-14-12(20)11(19)10(18)9(6-17)24-14/h2-5,9-12,14-15,17-20H,6H2,1H3/t9-,10-,11+,12-,14?,15?/m1/s1 CPD-6627 cpd24644 MNXM4849 (2S,3S)-3-hydroxypyrrolidine-2-carboxylic acid (2S,3S)-3-hydroxypyrrolidine-2-carboxylic acid C5H9NO3 131 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[NH2+][C@@H]1C(=O)[O-] BJBUEDPLEOHJGE-IMJSIDKUSA-N HMDB59659 16889;10730;12868;27055;27067;43308;57938 InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1 C05147 CPD-664 cpd24645 MNXM9751 2,3-dehydrokievitone 2,3-dehydrokievitone C20H17O6 354 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=CCc1c([O-])cc(c2c1occ(c2=O)c1ccc(cc1O)O)O)C RWDSADRZXTYPMY-UHFFFAOYSA-M HMDB38899 InChI=1S/C20H18O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3/p-1 CPD-6645 cpd24646 MNXM114099 1D-myo-inositol (3,4,6)-trisphosphate 1D-myo-inositol (3,4,6)-trisphosphate C6H9O15P3 420 ModelSEED -6 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)OP(=O)([O-])[O-])O MMWCIQZXVOZEGG-GSRZWBRNSA-H 1629741 62918 InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2+,3-,4+,5+,6+/m1/s1 CPD-6681 cpd24647 MNXM6056 1D-myo-inositol (6)-monophosphate 1D-myo-inositol (6)-monophosphate C6H11O9P 260 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]([C@@H]([C@H]1O)O)O INAPMGSXUVUWAF-XCMZKKERSA-L HMDB02985 64838;64841 InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3-,4+,5-,6-/m1/s1 CPD-6702 cpd24648 MNXM19111 8-prenyl-5,7,4'-trihydroxyisoflavone 8-prenyl-5,7,4'-trihydroxyisoflavone C20H17O5 338 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=CCc1c([O-])cc(c2c1occ(c2=O)c1ccc(cc1)O)O)C YGCCASGFIOIXIN-UHFFFAOYSA-M HMDB38902 InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17(23)18-19(24)15(10-25-20(14)18)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3/p-1 CPD-6721 cpd24649 MNXM105849 3'-prenyl-5,7,4'-trihydroxyisoflavone 3'-prenyl-5,7,4'-trihydroxyisoflavone C20H17O5 338 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=CCc1cc(ccc1O)c1coc2c(c1[O-])c([O-])cc(=[O+])c2)C SWDSVBNAMCDHTF-UHFFFAOYSA-M HMDB37920 69749 InChI=1S/C20H18O5/c1-11(2)3-4-13-7-12(5-6-16(13)22)15-10-25-18-9-14(21)8-17(23)19(18)20(15)24/h3,5-10,21-23H,4H2,1-2H3/p-1 CPD-6722 cpd24650 MNXM3146 1D-myo-inositol (1,2,3,5,6) pentakisphosphate 1D-myo-inositol (1,2,3,5,6) pentakisphosphate C6H7O21P5 580 ModelSEED -10 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-] CTPQAXVNYGZUAJ-UOTPTPDRSA-D 48405;47139;48348;58747 InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3+,4-,5-,6-/m1/s1 C04579 mi12356p CPD-6741 cpd24651 MNXM8504 1D-myo-inositol (1,2,5,6) tetrakisphosphate 1D-myo-inositol (1,2,5,6) tetrakisphosphate C6H8O18P4 500 ModelSEED -8 1 0 null 0 10000000 10000000 null null null O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]([C@@H]([C@@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-] MRVYFOANPDTYBY-XCMZKKERSA-F 133328 InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3-,4+,5-,6-/m1/s1 CPD-6742 cpd24652 MNXM8503 1D-myo-inositol (1,2,3,6) tetrakisphosphate 1D-myo-inositol (1,2,3,6) tetrakisphosphate C6H8O18P4 500 ModelSEED -8 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-] MRVYFOANPDTYBY-FTYOSCRSSA-F InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3+,4+,5-,6+/m0/s1 CPD-6743 cpd24653 MNXM8505 1D-myo-inositol (1,2,6) trisphosphate 1D-myo-inositol (1,2,6) trisphosphate C6H9O15P3 420 ModelSEED -6 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](O)[C@@H](OP(=O)([O-])[O-])[C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-] GKDKOMAJZATYAY-UOTPTPDRSA-H InChI=1S/C6H15O15P3/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3+,4-,5-,6-/m1/s1 CPD-6744 cpd24654 MNXM8501 1D-myo-inositol (1,2,3) trisphosphate 1D-myo-inositol (1,2,3) trisphosphate C6H9O15P3 420 ModelSEED -6 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-] GKDKOMAJZATYAY-QWBQGLJISA-H InChI=1S/C6H15O15P3/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3+,4+,5-,6+ CPD-6745 cpd24655 MNXM8031 1D-myo-inositol (2) monophosphate 1D-myo-inositol (2) monophosphate C6H11O9P 260 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@H](O)[C@H]([C@@H]([C@H]1O)O)O INAPMGSXUVUWAF-QWBQGLJISA-L 62383;84142 InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4+,5-,6+ CPD-6746 cpd24656 MNXM7253 1D-myo-inositol (1,2) biphosphate 1D-myo-inositol (1,2) biphosphate C6H10O12P2 340 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O[C@H]1[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)O)O MCKAJXMRULSUKI-FTYOSCRSSA-J InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3+,4+,5-,6+/m0/s1 CPD-6747 cpd24657 MNXM8502 1D-myo-inositol (1,2,3,4) tetrakisphosphate 1D-myo-inositol (1,2,3,4) tetrakisphosphate C6H8O18P4 500 ModelSEED -8 1 0 null 0 10000000 10000000 null null null O[C@H]1[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-] MRVYFOANPDTYBY-JIGFOQOZSA-F InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3+,4+,5-,6+/m1/s1 CPD-6781 cpd24658 MNXM11290 1D-myo-inositol (2,3,4) trisphosphate 1D-myo-inositol (2,3,4) trisphosphate C6H9O15P3 420 ModelSEED -6 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-] GKDKOMAJZATYAY-PTQMNWPWSA-H InChI=1S/C6H15O15P3/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3+,4-,5-,6-/m0/s1 CPD-6782 cpd24659 MNXM11291 1D-myo-inositol (2,4) bisphosphate 1D-myo-inositol (2,4) bisphosphate C6H10O12P2 340 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)O PUVHMWJJTITUGO-PTQMNWPWSA-J 133416 InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3+,4-,5-,6-/m0/s1 CPD-6783 cpd24660 MNXM8280 2-acetonyl-7-hydroxy-5-methylchromone 2-acetonyl-7-hydroxy-5-methylchromone C13H11O4 232 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=O)Cc1cc(=O)c2c(o1)cc(cc2C)[O-] JHELBXAAAYUKCT-UHFFFAOYSA-M 59878 InChI=1S/C13H12O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,15H,4H2,1-2H3/p-1 CPD-6801 cpd24661 MNXM13833 1,3,5,6-tetrahydroxyxanthone 1,3,5,6-tetrahydroxyxanthone C13H8O6 260 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O+]=c1cc([O-])c2c(c1)oc1c(c2[O-])ccc(c1O)[O-] CCEBJWKUMKKCDF-UHFFFAOYSA-M InChI=1S/C13H8O6/c14-5-3-8(16)10-9(4-5)19-13-6(11(10)17)1-2-7(15)12(13)18/h1-4,14-16,18H/p-1 CPD-6886 cpd24662 MNXM89542 6-guanidinohexanoate 6-guanidinohexanoate C7H15N3O2 173 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCCCCNC(=[NH2+])N NSDYIDKTTPXCRH-UHFFFAOYSA-N 74123 InChI=1S/C7H15N3O2/c8-7(9)10-5-3-1-2-4-6(11)12/h1-5H2,(H,11,12)(H4,8,9,10) CPD-6943 cpd24663 MNXM89525 beta-guinidoxypropionamide beta-guinidoxypropionamide C4H11N4O2 146 ModelSEED 1 1 0 null 0 10000000 10000000 null null null NC(=O)CCONC(=[NH2+])N YIKFZYLCEQFNSC-UHFFFAOYSA-O InChI=1S/C4H10N4O2/c5-3(9)1-2-10-8-4(6)7/h1-2H2,(H2,5,9)(H4,6,7,8)/p+1 CPD-6944 cpd24664 MNXM89539 delta-guanidovaleramide delta-guanidovaleramide C6H15N4O 158 ModelSEED 1 1 0 null 0 10000000 10000000 null null null NC(=O)CCCCNC(=[NH2+])N SXCPWPDVSBBIAL-UHFFFAOYSA-O InChI=1S/C6H14N4O/c7-5(11)3-1-2-4-10-6(8)9/h1-4H2,(H2,7,11)(H4,8,9,10)/p+1 CPD-6945 cpd24665 MNXM89548 psi-taraxasterol psi-taraxasterol C30H50O 426 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CC[C@]2([CH]([C@@H]1C)[CH]1CC[CH]3[C@@]([C@@]1(CC2)C)(C)CC[CH]1[C@]3(C)CC[C@@H](C1(C)C)O)C NGFFRJBGMSPDMS-VPUBHQHASA-N InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h11,20-25,31H,9-10,12-18H2,1-8H3/t20-,21?,22?,23?,24+,25?,27-,28+,29-,30-/m1/s1 CPD-6950 cpd24666 MNXM62198 3,5-dihydro-5-methylidene-4H-imidazol-4-one 3,5-dihydro-5-methylidene-4H-imidazol-4-one C8H13N4O2 196 ModelSEED 1 1 0 null 0 10000000 10000000 null null null *N[CH](C1=NC(=C)C(=O)N1CC(=O)*)C 50997 CPD-6952 cpd24667 MNXM12563 p-coumaroyltriacetate p-coumaroyltriacetate C15H13O6 290 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(CC(=O)CC(=O)CC(=O)[O-])/C=C/c1ccc(cc1)O YGTSJOBIWGILCS-ZZXKWVIFSA-M InChI=1S/C15H14O6/c16-11-4-1-10(2-5-11)3-6-12(17)7-13(18)8-14(19)9-15(20)21/h1-6,16H,7-9H2,(H,20,21)/p-1/b6-3+ CPD-6954 cpd24668 MNXM491410 alpha-viniferin alpha-viniferin C42H30O9 678 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc2c3c(c1)O[CH]([CH]3c1cc(O)cc3c1[CH](c1c4[CH]2[CH](Oc4cc(c1)O)c1ccc(cc1)O)[CH](O3)c1ccc(cc1)O)c1ccc(cc1)O KUTVNHOAKHJJFL-UHFFFAOYSA-N HMDB30603 InChI=1S/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H CPD-6961 cpd24669 MNXM50807 dihydropinosylvin monomethylether dihydropinosylvin monomethylether C15H16O2 228 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(CCc2ccccc2)cc(c1)O HPEFWCAKFRCLBD-UHFFFAOYSA-N InChI=1S/C15H16O2/c1-17-15-10-13(9-14(16)11-15)8-7-12-5-3-2-4-6-12/h2-6,9-11,16H,7-8H2,1H3 CPD-6965 cpd24670 MNXM497036 CBBP CBBP C19H32Cl2P 361 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCCC[P+](Cc1ccc(cc1Cl)Cl)(CCCC)CCCC InChI=1S/C19H32Cl2P/c1-4-7-12-22(13-8-5-2,14-9-6-3)16-17-10-11-18(20)15-19(17)21/h10-11,15H,4-9,12-14,16H2,1-3H3/q+1/CRV:22+1 cpd24671 MNXM453142 1-piperidinecarboxylic acid, 6-(trimethylammonio)thymyl ester, chloride 1-piperidinecarboxylic acid, 6-(trimethylammonio)thymyl ester, chloride C19H31N2O2 319 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=C(N1CCCCC1)Oc1cc(C)c(cc1C(C)C)[N+](C)(C)C InChI=1S/C19H31N2O2/c1-14(2)16-13-17(21(4,5)6)15(3)12-18(16)23-19(22)20-10-8-7-9-11-20/h12-14H,7-11H2,1-6H3/q+1/CRV:21+1 cpd24672 MNXM17971 GA15 (closed lactone form) GA15 (closed lactone form) C20H25O4 330 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@H](C5)CC4)CCC[C@]2(C)C(=O)OC3 MXCOJKLBLFWFNI-IATJTFMBSA-M InChI=1S/C20H26O4/c1-11-8-20-9-12(11)4-5-13(20)19-7-3-6-18(2,17(23)24-10-19)15(19)14(20)16(21)22/h12-15H,1,3-10H2,2H3,(H,21,22)/p-1/t12-,13+,14-,15-,18+,19-,20+/m1/s1 C14162 CPD-6971 cpd24673 MNXM17972 GA37 (closed lactone form) GA37 (closed lactone form) C20H25O5 346 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C=C1C[C@@]23C[C@@H]1CC[C@H]3[C@@]13[C@H]([C@@H]2C(=O)[O-])[C@](C)([C@H](CC1)O)C(=O)OC3 QYXZQZMPZUEEML-SHJCSGKRSA-M InChI=1S/C20H26O5/c1-10-7-20-8-11(10)3-4-12(20)19-6-5-13(21)18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/p-1/t11-,12+,13+,14-,15-,18+,19-,20+/m1/s1 C14161 CPD-6974 cpd24674 MNXM8142 4-coumaroyl-4'-hydroxyphenyllactate 4-coumaroyl-4'-hydroxyphenyllactate C18H15O6 328 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Oc1ccc(cc1)/C=C/C(=O)O[C@@H](C(=O)[O-])Cc1ccc(cc1)O LVPGCTXCBGXZHO-ZWIJEDICSA-M InChI=1S/C18H16O6/c19-14-6-1-12(2-7-14)5-10-17(21)24-16(18(22)23)11-13-3-8-15(20)9-4-13/h1-10,16,19-20H,11H2,(H,22,23)/p-1/b10-5+/t16-/m1/s1 CPD-6976 cpd24675 MNXM10183 4-coumaroyl-3',4'-dihydroxyphenyllactate 4-coumaroyl-3',4'-dihydroxyphenyllactate C18H15O7 344 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(O[C@@H](C(=O)[O-])Cc1ccc(c(c1)O)O)/C=C/c1ccc(cc1)O KIMHJUCTTIEANQ-KZJSRBBCSA-M InChI=1S/C18H16O7/c19-13-5-1-11(2-6-13)4-8-17(22)25-16(18(23)24)10-12-3-7-14(20)15(21)9-12/h1-9,16,19-21H,10H2,(H,23,24)/p-1/b8-4+/t16-/m1/s1 CPD-6978 cpd24676 MNXM10863 caffeoyl-4'-hydroxyphenyllactate caffeoyl-4'-hydroxyphenyllactate C18H15O7 344 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(O[C@@H](C(=O)[O-])Cc1ccc(cc1)O)/C=C/c1ccc(c(c1)O)O ZIUGAQNCXNLSFT-KZJSRBBCSA-M InChI=1S/C18H16O7/c19-13-5-1-12(2-6-13)10-16(18(23)24)25-17(22)8-4-11-3-7-14(20)15(21)9-11/h1-9,16,19-21H,10H2,(H,23,24)/p-1/b8-4+/t16-/m1/s1 CPD-6979 cpd24677 MNXM2781 R(+)-3,4-dihydroxyphenyllactate R(+)-3,4-dihydroxyphenyllactate C9H9O5 198 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](Cc1ccc(c(c1)O)O)O PAFLSMZLRSPALU-MRVPVSSYSA-M 71492;71572 InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/p-1/t8-/m1/s1 CPD-6982 cpd24678 MNXM521744 GA120 GA120 C19H21O4 314 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@H](C5)CC4)C=CC[C@]2(C)C(=O)O3 WKDIZCSRKTURDM-DNJPMYJYSA-M InChI=1S/C19H22O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h3,7,11-14H,1,4-6,8-9H2,2H3,(H,20,21)/p-1/t11?,12-,13-,14-,17+,18+,19-/m1/s1 cpd24679 MNXM521753 GA40 GA40 C19H23O5 332 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@@H]1C[C@@]23OC(=O)[C@@](C1)([C@H]3[C@@H]([C@]13[C@H]2CC[C@@H](C1)C(=C)C3)C(=O)[O-])C HHDWSDSMWJQURA-WMRMSKLASA-M InChI=1S/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/p-1/t10?,11-,12+,13+,14+,17-,18-,19+/m0/s1 cpd24680 MNXM56549 2-[2-(3,4-dihydroxyphenyl)ethenyl]-6-hydroxy-pyran-4-one 2-[2-(3,4-dihydroxyphenyl)ethenyl]-6-hydroxy-pyran-4-one C13H10O5 246 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc(/C=C/c2ccc(c(c2)O)O)oc(=O)c1 SGJNQVTUYXCBKH-HNQUOIGGSA-M 131178;36332 InChI=1S/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,14-16H/p-1/b3-1+ CPD-6989 cpd24681 MNXM59552 L-threitol L-threitol C4H10O4 122 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]([C@H](CO)O)O UNXHWFMMPAWVPI-IMJSIDKUSA-N 42090 InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m0/s1 CPD-6995 cpd24682 MNXM487428 4Fe-4S 4Fe-4S Fe4S4 351.628 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [Fe]12[S]3[Fe]4[S]2[Fe]2[S]1[Fe]3[S]42 InChI=1S/Fe4.S4 cpd24683 MNXM5189 isobutanal isobutanal C4H8O 72 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CC(C)C AMIMRNSIRUDHCM-UHFFFAOYSA-N HMDB31243 48943 InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3 2mppal CPD-7000 cpd24684 MNXM511441 dihydroGG-chl a dihydroGG-chl a C55H68MgN4O5 889.471 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)C1=C2C3=[N+]4C(=Cc5n6[Mg]74[N+]4=C([CH](C(=C24)C1=O)C)C=c1n7c(=Cc6c(c5C)C=C)c(c1CC)C)[C@H]([C@@H]3CCC(=O)OC/C=C(/CCC[C@@H](CC/C=C(/CCC=C(C)C)\C)C)\C)C InChI=1S/C55H68N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,18,20,26,28-30,33,37,41H,1,14-17,19,21-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-2;+2/b32-20+,34-26+;/t33-,37+,41+;/m1./s1/CRV:51-1,59-1; cpd24685 MNXM525859 GG-chl a GG-chl a C55H66MgN4O5 887.455 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)C1=C(O)c2c3=C1C1=NC(=Cc4n5[Mg]n3c(=CC3=NC(=Cc5c(c4C)C=C)C(=C3CC)C)c2C)[C@H]([C@@H]1CCC(=O)OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)C InChI=1S/C55H66N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,18,20,22,26,28-30,37,41H,1,14-17,19,21,23-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-2;+2/b32-20+,33-22+,34-26+;/t37-,41-;/m0./s1/CRV:51-1,56-1; cpd24686 MNXM683502 tetrahydroGG-chl a tetrahydroGG-chl a C55H70MgN4O5 891.487 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)C1=C2C3=[N+]4C(=Cc5n6[Mg]74[N+]4=C([CH](C(=C24)C1=O)C)C=c1n7c(=Cc6c(c5C)C=C)c(c1CC)C)[C@H]([C@@H]3CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCC=C(C)C)C)C)\C)C InChI=1S/C55H70N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,18,26,28-30,32-33,37,41H,1,14-17,19-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-2;+2/b34-26+;/t32-,33-,37+,41+;/m1./s1/CRV:51-1,59-1; cpd24687 MNXM13467 (1,4-alpha-D-glucosyl)n-glucosyl glucogenin (1,4-alpha-D-glucosyl)n-glucosyl glucogenin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)Cc1ccc(cc1)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O CPD-7010 cpd24688 MNXM18048 geranylgeranyl-chlorophyll b geranylgeranyl-chlorophyll b C55H64MgN4O6 901.439 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[C-]1C2=C3[C@@H](CCC(=O)OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)[C@@H](C4=Cc5n6[Mg]7(N34)n3c2c(C1=O)c(c3C=c1n7c(=Cc6c(c5C)C=C)c(c1CC)C=O)C)C CPD-7013 cpd24689 MNXM81116 rosmarinic acid 3'-O-beta-glucoside rosmarinic acid 3'-O-beta-glucoside C24H25O13 522 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@@H]1O[C@H](Oc2cc(ccc2O)C[C@H](C(=O)[O-])OC(=O)/C=C/c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O UJQFXBKHYJKNFT-CPLHYMNVSA-M InChI=1S/C24H26O13/c25-10-18-20(30)21(31)22(32)24(37-18)36-16-8-12(2-5-14(16)27)9-17(23(33)34)35-19(29)6-3-11-1-4-13(26)15(28)7-11/h1-8,17-18,20-22,24-28,30-32H,9-10H2,(H,33,34)/p-1/b6-3+/t17-,18+,20+,21-,22+,24+/m1/s1 CPD-7018 cpd24690 MNXM8153 4-nitrobenzyl alcohol 4-nitrobenzyl alcohol C7H7NO3 153 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCc1ccc(cc1)N(=O)=O JKTYGPATCNUWKN-UHFFFAOYSA-N 41214 InChI=1S/C7H7NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2 CPD-702 cpd24691 MNXM491223 alpha-aminooxy-beta-phenylpropionate alpha-aminooxy-beta-phenylpropionate C9H10NO3 181 ModelSEED -1 1 0 null 0 10000000 10000000 null null null NO[C@H](C(=O)[O-])Cc1ccccc1 BRKLOAHUJZWUQQ-UHFFFAOYSA-M InChI=1S/C9H11NO3/c10-13-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p-1 cpd24692 MNXM80525 R(-)-3,4-dihydroxyphenyllactate R(-)-3,4-dihydroxyphenyllactate C9H9O5 198 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](Cc1ccc(c(c1)O)O)O PAFLSMZLRSPALU-QMMMGPOBSA-M InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/p-1/t8-/m0/s1 CPD-7022 cpd24693 MNXM12689 phytolmonophosphate phytolmonophosphate C20H39O4P 376 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C[C@@H](CCC/C(=C/COP(=O)([O-])[O-])/C)CCC[C@@H](CCCC(C)C)C YRXRHZOKDFCXIB-PYDDKJGSSA-L 75483;75838 InChI=1S/C20H41O4P/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-24-25(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H2,21,22,23)/p-2/b20-15+/t18-,19-/m1/s1 C20764 CPD-7025 cpd24694 MNXM8151 4-nitrobenzaldehyde 4-nitrobenzaldehyde C7H5NO3 151 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=Cc1ccc(cc1)N(=O)=O BXRFQSNOROATLV-UHFFFAOYSA-N 66926 InChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H CPD-703 cpd24695 MNXM5476 2-methyl-n-butanol 2-methyl-n-butanol C5H12O 88 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH](CO)C QPRQEDXDYOZYLA-UHFFFAOYSA-N HMDB31527 48945 InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3 2mbtoh CPD-7033 cpd24696 MNXM14592 3-hydroxypropyl methyl sulfide 3-hydroxypropyl methyl sulfide C4H10OS 106 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCCCO CZUGFKJYCPYHHV-UHFFFAOYSA-N HMDB31716 49019 InChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3 CPD-7037 cpd24697 MNXM89582 S2- S2- HS 34 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [SH2-] RWSOTUBLDIXVET-UHFFFAOYSA-M HMDB00598;HMDB03276 1614532;1655881;1663154 15138;16136;13356;14414;24639;43058;45489;5787;29919;30488 InChI=1S/H2S/h1H2/p-1 C00283 h2s CPD-7046;CPD-846;HS cpd24698 MNXM6886 4-hydroxylaminobenzoate 4-hydroxylaminobenzoate C7H6NO3 153 ModelSEED -1 1 0 null 0 10000000 10000000 null null null ONc1ccc(cc1)C(=O)[O-] ZIJKJLVJUJMAOP-UHFFFAOYSA-M InChI=1S/C7H7NO3/c9-7(10)5-1-3-6(8-11)4-2-5/h1-4,8,11H,(H,9,10)/p-1 CPD-705 cpd24699 MNXM724909 2,4-pyridinedicarboxylate 2,4-pyridinedicarboxylate C7H3NO4 167 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1ccnc(c1)C(=O)[O-] MJIVRKPEXXHNJT-UHFFFAOYSA-L 44737;46839;46840;46841;46843 InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2 CPD-7050 cpd24700 MNXM113682 10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine 10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine C21H25F3N3S 407 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[NH+]1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F ZEWQUBUPAILYHI-UHFFFAOYSA-O HMDB14969 45951;45949;9709 InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3/p+1 C07168 CPD-7051 cpd24701 MNXM74988 2-(Hydroxypropyl)phenylarsinic acid 2-(Hydroxypropyl)phenylarsinic acid C9H12AsO3 244 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C[CH](C[As](=O)(c1ccccc1)[O-])O AAUAODOXPIIHAN-UHFFFAOYSA-M InChI=1S/C9H13AsO3/c1-8(11)7-10(12,13)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3,(H,12,13)/p-1 CPD-7058 cpd24702 MNXM589114 pheide b pheide b C35H31N4O6 603 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COC(=O)C1=C2c3c(C1=O)c(C)c([nH]3)/C=c/1\[nH]/c(=C\c3[nH]c(/C=C/4\[NH+]=C2[C@@H](CCC(=O)[O-])[C@@H]4C)c(C)c3C=C)/c(c1CC)C=O PRMRASBINIFHSS-JXFKEZNVSA-M InChI=1S/C35H33N4O6/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22/h7,11-14,16,20,36,39H,1,8-10H2,2-6H3,(H,41,42)/q-1/p-1/t16-,20-/m0/s1 cpd24703 MNXM2512 beta-erythro-methylmalate beta-erythro-methylmalate C5H6O5 148 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([C@@H](C(=O)[O-])C)O NPYQJIHHTGFBLN-STHAYSLISA-L 27394;20924;4271;58511 InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/p-2/t2-,3+/m0/s1 C06032 r3mmal CPD-7066 cpd24704 MNXM64261 naringin dihydrochalcone naringin dihydrochalcone C27H34O14 582 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1O[CH](Oc2cc(O)c(c(c2)O)C(=O)CCc2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O CWBZAESOUBENAP-UEOJRISESA-N InChI=1S/C27H34O14/c1-11-20(33)22(35)24(37)26(38-11)41-25-23(36)21(34)18(10-28)40-27(25)39-14-8-16(31)19(17(32)9-14)15(30)7-4-12-2-5-13(29)6-3-12/h2-3,5-6,8-9,11,18,20-29,31-37H,4,7,10H2,1H3/t11-,18-,20-,21-,22+,23+,24+,25-,26-,27?/m0/s1 CPD-7067 cpd24705 MNXM64373 neohesperidin dihydrochalcone neohesperidin dihydrochalcone C28H36O15 612 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1O[CH](Oc2cc(O)c(c(c2)O)C(=O)CCc2ccc(c(c2)O)OC)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O ITVGXXMINPYUHD-CUVHLRMHSA-N HMDB30542 83535 InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 CPD-7069 cpd24706 MNXM163406 hesperitin-7-O-beta-D-glucoside hesperitin-7-O-beta-D-glucoside C22H24O11 464 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc3O[CH](CC(=O)c3c(c2)O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O ADSYMQORONDIDD-MKCLPYIWSA-N InChI=1S/C22H24O11/c1-30-14-3-2-9(4-11(14)24)15-7-13(26)18-12(25)5-10(6-16(18)32-15)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,15,17,19-25,27-29H,7-8H2,1H3/t15?,17-,19-,20+,21-,22?/m0/s1 CPD-7073 cpd24707 MNXM77888 KCN KCN null 65.116 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [K]C#N NNFCIKHAZHQZJG-UHFFFAOYSA-N 33191 InChI=1S/CN.K/c1-2;/q-1;+1 CPD-7082 cpd24708 MNXM75033 phenylthiocarbamide phenylthiocarbamide C7H8N2S 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [S-]/C(=[NH+]\c1ccccc1)/N FULZLIGZKMKICU-UHFFFAOYSA-N 46261 InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10) CPD-7084 cpd24709 MNXM680583 phytocassane A phytocassane A C20H28O3 316 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC1=CC(=O)[CH]2[CH]([C@H]1C)CC[CH]1[C@]2(C)C[C@H](O)C(=O)C1(C)C XVEOIKIXOSKAFL-FTDAHRIDSA-N HMDB41056 InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,15-17,22H,1,7-8,10H2,2-5H3/t11-,13?,15-,16?,17?,20-/m0/s1 CPD-7094 cpd24710 MNXM11406 deoxyhumulone deoxyhumulone C21H30O4 346 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCc1c(O)c(CC=C(C)C)c(c(c1O)C(=O)CC(C)C)O)C NQYBQBZOHCACCR-UHFFFAOYSA-N HMDB36624 134345 InChI=1S/C21H30O4/c1-12(2)7-9-15-19(23)16(10-8-13(3)4)21(25)18(20(15)24)17(22)11-14(5)6/h7-8,14,23-25H,9-11H2,1-6H3 CPD-7105 cpd24711 MNXM8552 deoxycohumulone deoxycohumulone C20H28O4 332 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCc1c(O)c(CC=C(C)C)c(c(c1O)C(=O)C(C)C)O)C KKFIZYKKQLWBKH-UHFFFAOYSA-N HMDB36623 134353 InChI=1S/C20H28O4/c1-11(2)7-9-14-18(22)15(10-8-12(3)4)20(24)16(19(14)23)17(21)13(5)6/h7-8,13,22-24H,9-10H2,1-6H3 CPD-7107 cpd24712 MNXM16813 cohumulone cohumulone C20H26O5 348 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CC(=CC[CH]1C(=O)C(=C([C@@](C1=O)(O)CC=C(C)C)[O-])C(=O)C(C)C)C DRSITEVYZGOOQG-HXUWFJFHSA-L HMDB33981 InChI=1S/C20H28O5/c1-11(2)7-8-14-17(22)15(16(21)13(5)6)19(24)20(25,18(14)23)10-9-12(3)4/h7,9,13,22-23,25H,8,10H2,1-6H3/p-2/t20-/m1/s1 CPD-7108 cpd24713 MNXM10238 4-prenylphlorisovalerophenone 4-prenylphlorisovalerophenone C16H22O4 278 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCc1c(O)cc(c(c1O)C(=O)CC(C)C)O)C LWLGKGHHVBVDKB-UHFFFAOYSA-N 134341 InChI=1S/C16H22O4/c1-9(2)5-6-11-12(17)8-14(19)15(16(11)20)13(18)7-10(3)4/h5,8,10,17,19-20H,6-7H2,1-4H3 CPD-7109 cpd24714 MNXM47540 colupulone colupulone C25H35O4 400 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=CC[CH]1C(=C(C(=O)C(C)C)C(=O)C(C1=O)(CC=C(C)C)CC=C(C)C)[O-])C UNCDMWKTFLUPHZ-UHFFFAOYSA-M HMDB30065 134349 InChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,27-28H,10,13-14H2,1-8H3/p-1 CPD-7111 cpd24715 MNXM57789 iso-cohumulone iso-cohumulone C20H28O4 332 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC(=O)[C@]1(O)C=C(C(=O)[CH]1CC=C(C)C)C(=O)C(C)C)C PUGYKQZROLGNEF-FZCLLLDFSA-N InChI=1S/C20H28O4/c1-12(2)7-9-16-19(23)15(18(22)14(5)6)11-20(16,24)17(21)10-8-13(3)4/h7-8,11,14,16,24H,9-10H2,1-6H3/t16?,20-/m0/s1 CPD-7115 cpd24716 MNXM478919 2-cyclopenten-1-one 2-cyclopenten-1-one C21H29O5 362 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(/C=C/C(=O)[C@@]1(O)[C-](CC=C(C)C)C(=C(C1=O)C(=O)CC(C)C)[O-])C QARXXMMQVDCYGZ-FXMQYSIJSA-M InChI=1S/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,25-26H,9-11H2,1-6H3/p-1/t15?,21-/m0/s1 CPD-7116 cpd24717 MNXM89149 xanthogalenol xanthogalenol C21H22O5 354 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(O)c(c(c1CC=C(C)C)O)C(=O)/C=C/c1ccc(cc1)O ALGFNVZQNNGHPA-YRNVUSSQSA-M HMDB35002 134308 InChI=1S/C21H22O5/c1-13(2)4-10-16-19(26-3)12-18(24)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/p-1/b11-7+ CPD-7121 cpd24718 MNXM37045 4'-O-methylxanthohumol 4'-O-methylxanthohumol C22H24O5 368 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(OC)c(c(c1C(=O)/C=C/c1ccc(cc1)O)O)CC=C(C)C UVBDKJHYMQEAQV-XYOKQWHBSA-M HMDB38815 134309 InChI=1S/C22H24O5/c1-14(2)5-11-17-19(26-3)13-20(27-4)21(22(17)25)18(24)12-8-15-6-9-16(23)10-7-15/h5-10,12-13,23,25H,11H2,1-4H3/p-1/b12-8+ CPD-7122 cpd24719 MNXM481900 3'-geranylchalconaringenin 3'-geranylchalconaringenin C25H28O5 408 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\Cc1c(O)cc(c(c1O)C(=O)/C=C/c1ccc(cc1)O)O)/CCC=C(C)C GVXVZXDPRNGAOE-ZCFXJLACSA-M HMDB31236 InChI=1S/C25H28O5/c1-16(2)5-4-6-17(3)7-13-20-22(28)15-23(29)24(25(20)30)21(27)14-10-18-8-11-19(26)12-9-18/h5,7-12,14-15,26,28-30H,4,6,13H2,1-3H3/p-1/b14-10+,17-7+ CPD-7123 cpd24720 MNXM481890 3',5'-diprenylchalconaringenin 3',5'-diprenylchalconaringenin C25H28O5 408 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCc1c(O)c(C(=O)/C=C/c2ccc(cc2)O)c(c(c1O)CC=C(C)C)O)C DOJVDXBXUHQIRO-NTEUORMPSA-M HMDB31235 InChI=1S/C25H28O5/c1-15(2)5-12-19-23(28)20(13-6-16(3)4)25(30)22(24(19)29)21(27)14-9-17-7-10-18(26)11-8-17/h5-11,14,26,28-30H,12-13H2,1-4H3/p-1/b14-9+ CPD-7124 cpd24721 MNXM487447 5'-prenylxanthohumol 5'-prenylxanthohumol C26H30O5 422 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(C(=O)/C=C/c2ccc(cc2)O)c(O)c(c(c1CC=C(C)C)O)CC=C(C)C HOTYOZVURUOVTK-XNTDXEJSSA-M HMDB35066 InChI=1S/C26H30O5/c1-16(2)6-13-20-24(29)21(14-7-17(3)4)26(31-5)23(25(20)30)22(28)15-10-18-8-11-19(27)12-9-18/h6-12,15,27,29-30H,13-14H2,1-5H3/p-1/b15-10+ CPD-7125 cpd24722 MNXM512074 flavokawin flavokawin C17H16O5 300 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1ccc(cc1)O UXUFMIJZNYXWDX-VMPITWQZSA-M HMDB30875 InChI=1S/C17H16O5/c1-21-13-9-15(20)17(16(10-13)22-2)14(19)8-5-11-3-6-12(18)7-4-11/h3-10,18,20H,1-2H3/p-1/b8-5+ CPD-7126 cpd24723 MNXM113967 xanthohumol B xanthohumol B C21H22O6 370 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc2OC(C)(C)[CH](Cc2c(c1C(=O)/C=C/c1ccc(cc1)O)O)O GUQGMEWOCKDLDE-RMKNXTFCSA-N HMDB34867 66334 InChI=1S/C21H22O6/c1-21(2)18(24)10-14-16(27-21)11-17(26-3)19(20(14)25)15(23)9-6-12-4-7-13(22)8-5-12/h4-9,11,18,22,24-25H,10H2,1-3H3/b9-6+ CPD-7127 cpd24724 MNXM89151 xanthohumol C xanthohumol C C21H20O5 352 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc2OC(C)(C)C=Cc2c(c1C(=O)/C=C/c1ccc(cc1)O)O CVMUWVCGBFJJFI-RMKNXTFCSA-M HMDB30234 InChI=1S/C21H20O5/c1-21(2)11-10-15-17(26-21)12-18(25-3)19(20(15)24)16(23)9-6-13-4-7-14(22)8-5-13/h4-12,22,24H,1-3H3/p-1/b9-6+ CPD-7128 cpd24725 MNXM113968 xanthohumol D xanthohumol D C21H22O6 370 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1)O)O)C[CH](C(=C)C)O IIWLGOCXDBSFCM-RMKNXTFCSA-M HMDB35003 66335 InChI=1S/C21H22O6/c1-12(2)17(24)10-15-18(25)11-19(27-3)20(21(15)26)16(23)9-6-13-4-7-14(22)8-5-13/h4-9,11,17,22,24-26H,1,10H2,2-3H3/p-1/b9-6+ CPD-7129 cpd24726 MNXM89153 xanthohumol E xanthohumol E C25H26O5 406 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCc1c(O)c(C(=O)/C=C/c2ccc(cc2)O)c2c(c1O)C=CC(O2)(C)C)C KRZGSPKDWYNTHE-XYOKQWHBSA-M HMDB34917 InChI=1S/C25H26O5/c1-15(2)5-11-18-22(28)19-13-14-25(3,4)30-24(19)21(23(18)29)20(27)12-8-16-6-9-17(26)10-7-16/h5-10,12-14,26,28-29H,11H2,1-4H3/p-1/b12-8+ CPD-7130 cpd24727 MNXM104575 alpha,beta-dihydroxanthohumol alpha,beta-dihydroxanthohumol C21H24O5 356 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(O)c(c(c1C(=O)CCc1ccc(cc1)O)O)CC=C(C)C SVTCZHIDEDUTBH-UHFFFAOYSA-N HMDB35440 66332 InChI=1S/C21H24O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-6,8-9,12,22,24-25H,7,10-11H2,1-3H3 CPD-7131 cpd24728 MNXM57791 iso-dehydrocycloxanthohumol hydrate iso-dehydrocycloxanthohumol hydrate C21H22O6 370 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc2OC(C)(C)C[CH](c2c(c1C(=O)/C=C/c1ccc(cc1)O)O)O JMHUVLCRYBTWKZ-RMKNXTFCSA-N HMDB35499 InChI=1S/C21H22O6/c1-21(2)11-15(24)19-17(27-21)10-16(26-3)18(20(19)25)14(23)9-6-12-4-7-13(22)8-5-12/h4-10,15,22,24-25H,11H2,1-3H3/b9-6+ CPD-7132 cpd24729 MNXM58438 isoxanthohumol isoxanthohumol C21H22O5 354 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(O)c(c2c1C(=O)C[CH](O2)c1ccc(cc1)O)CC=C(C)C YKGCBLWILMDSAV-UHFFFAOYSA-N HMDB34048 InChI=1S/C21H22O5/c1-12(2)4-9-15-16(23)10-19(25-3)20-17(24)11-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,10,18,22-23H,9,11H2,1-3H3 CPD-7134 cpd24730 MNXM588927 pelargonidin-3,5-diglucoside pelargonidin-3,5-diglucoside C27H30O15 594 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc(=O)cc3c2cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c(o3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1/CRV:31-1,38+1 cpd24731 MNXM507274 cyanidin-3,5-diglucoside cyanidin-3,5-diglucoside C27H30O16 610 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc(=O)cc3c2cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c(o3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1/CRV:30-1,39+1 cpd24732 MNXM507612 delphinidin 3-rhamnoglucoside delphinidin 3-rhamnoglucoside C27H29O16 610 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O+]=c1cc([O-])c2c(c1)oc(c(c2)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/t8-,17-,18-,20-,21+,22+,23+,24-,26-,27-/m1/s1/CRV:29-1,41+1 cpd24733 MNXM14982 6-isobutyl-4-hydroxy-2-pyrone 6-isobutyl-4-hydroxy-2-pyrone C9H12O3 168 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(Cc1cc(O)cc(=O)o1)C DFYHDDCNKMPXMX-UHFFFAOYSA-N InChI=1S/C9H12O3/c1-6(2)3-8-4-7(10)5-9(11)12-8/h4-6,10H,3H2,1-2H3 CPD-7146 cpd24734 MNXM14963 6-(4-methyl-2-oxopentyl)-4-hydroxy-2-pyrone 6-(4-methyl-2-oxopentyl)-4-hydroxy-2-pyrone C11H14O4 210 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(CC(=O)Cc1cc(O)cc(=O)o1)C GACVANPZCDHOHT-UHFFFAOYSA-N InChI=1S/C11H14O4/c1-7(2)3-8(12)4-10-5-9(13)6-11(14)15-10/h5-7,13H,3-4H2,1-2H3 CPD-7147 cpd24735 MNXM93764 pelargonidin-3,5-diglucoside-5-O-caffeoylglucoside pelargonidin-3,5-diglucoside-5-O-caffeoylglucoside C36H36O18 756 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc3c(cc(=O)cc3oc2c2ccc(cc2)O)O[C@H]2O[C@H](COC(=O)/C=C/c3ccc(c(c3)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)36(53-25)52-24-12-19-22(50-34(24)16-3-5-17(38)6-4-16)10-18(39)11-23(19)51-35-33(48)31(46)29(44)26(54-35)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/t25-,26-,28-,29-,30+,31+,32-,33-,35+,36-/m1/s1/CRV:39-1,50+1 CPD-7150 cpd24736 MNXM8994 pelargonidin-3,5-diglucoside-5-O-p-coumaroylglucoside pelargonidin-3,5-diglucoside-5-O-p-coumaroylglucoside C36H36O17 740 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](Oc2cc3c(cc(=O)cc3oc2c2ccc(cc2)O)O[CH]2O[C@H](COC(=O)/C=C/c3ccc(cc3)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H36O17/c37-14-25-28(42)30(44)32(46)36(52-25)51-24-13-21-22(49-34(24)17-4-8-19(39)9-5-17)11-20(40)12-23(21)50-35-33(47)31(45)29(43)26(53-35)15-48-27(41)10-3-16-1-6-18(38)7-2-16/h1-13,25-26,28-33,35-37,42-47H,14-15H2,(H2-,38,39,40,41)/t25-,26-,28-,29-,30+,31+,32-,33-,35?,36?/m1/s1/CRV:40-1,49+1 CPD-7151 cpd24737 MNXM91407 3-demethylubiquinol-9 3-demethylubiquinol-9 C53H82O4 782 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(O)c(C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)c(c(c1O)O)C ALAJATOGWWBPQT-NSCWJZNLSA-N 84423 InChI=1S/C53H82O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,54-56H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+ CPD-7158 cpd24738 MNXM7610 2,4-dihydroxy-6-pentylbenzoic acid 2,4-dihydroxy-6-pentylbenzoic acid C12H15O4 224 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCc1cc(O)cc(c1C(=O)[O-])O SXFKFRRXJUJGSS-UHFFFAOYSA-M 66950;66955 InChI=1S/C12H16O4/c1-2-3-4-5-8-6-9(13)7-10(14)11(8)12(15)16/h6-7,13-14H,2-5H2,1H3,(H,15,16)/p-1 C20417 CPD-7165 cpd24739 MNXM7146 CBGA CBGA C22H31O4 360 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCc1cc(O)c(c(c1C(=O)[O-])O)C/C=C(/CCC=C(C)C)\C SEEZIOZEUUMJME-FOWTUZBSSA-M 66962;67081 InChI=1S/C22H32O4/c1-5-6-7-11-17-14-19(23)18(21(24)20(17)22(25)26)13-12-16(4)10-8-9-15(2)3/h9,12,14,23-24H,5-8,10-11,13H2,1-4H3,(H,25,26)/p-1/b16-12+ C20406 CPD-7166 cpd24740 MNXM13309 1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromene-2-carboxylic acid 1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromene-2-carboxylic acid C22H29O4 358 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCc1cc2OC(C)(C)[C@H]3[CH](c2c(c1C(=O)[O-])O)C=C(CC3)C UCONUSSAWGCZMV-HZPDHXFCSA-M 66963;67078 InChI=1S/C22H30O4/c1-5-6-7-8-14-12-17-19(20(23)18(14)21(24)25)15-11-13(2)9-10-16(15)22(3,4)26-17/h11-12,15-16,23H,5-10H2,1-4H3,(H,24,25)/p-1/t15-,16-/m1/s1 CPD-7169 cpd24741 MNXM8365 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-chromene-6-carboxylic acid 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-chromene-6-carboxylic acid C22H29O4 358 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCc1cc2OC(C)(CCC=C(C)C)C=Cc2c(c1C(=O)[O-])O HRHJHXJQMNWQTF-UHFFFAOYSA-M InChI=1S/C22H30O4/c1-5-6-7-10-16-14-18-17(20(23)19(16)21(24)25)11-13-22(4,26-18)12-8-9-15(2)3/h9,11,13-14,23H,5-8,10,12H2,1-4H3,(H,24,25)/p-1 CPD-7171 cpd24742 MNXM8367 CBNRA CBNRA C22H31O4 360 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCc1cc(O)c(c(c1C(=O)[O-])O)C/C=C(\CCC=C(C)C)/C SEEZIOZEUUMJME-VBKFSLOCSA-M 66961;67080 InChI=1S/C22H32O4/c1-5-6-7-11-17-14-19(23)18(21(24)20(17)22(25)26)13-12-16(4)10-8-9-15(2)3/h9,12,14,23-24H,5-8,10-11,13H2,1-4H3,(H,25,26)/p-1/b16-12- CPD-7175 cpd24743 MNXM2679 CPD-7188 CPD-7188 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-])O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O QPJBWNIQKHGLAU-IQZHVAEDSA-M 1605677 61048;73110 InChI=1S/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-61(94)59(92)63(50(39-80)101-69)103-71-62(95)67(107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77)64(51(40-81)102-71)104-68-54(75-43(4)83)65(57(90)49(38-79)99-68)105-70-60(93)58(91)56(89)48(37-78)100-70/h31,33,44-51,53-71,77-81,84-86,88-95H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/p-1/b33-31+/t44-,45+,46-,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64-,65+,66+,67+,68-,69+,70-,71-,73-/m0/s1 CPD-7188 cpd24744 MNXM13512 (22alpha)-hydroxy-sitosterol (22alpha)-hydroxy-sitosterol C29H50O2 430 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@@H](C(C)C)C[C@@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)O YCZQDKIUGZGCAN-CHQRKATKSA-N InChI=1S/C29H50O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h8,18-20,22-27,30-31H,7,9-17H2,1-6H3/t19-,20+,22-,23?,24?,25?,26?,27-,28-,29+/m0/s1 CPD-7190 cpd24745 MNXM13511 (22alpha)-hydroxy-isofucosterol (22alpha)-hydroxy-isofucosterol C29H48O2 428 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C(\C(C)C)/C[C@@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)O IYBGBNAVLWUPQU-GZFGQOIQSA-N InChI=1S/C29H48O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h7-8,18-19,22-27,30-31H,9-17H2,1-6H3/b20-7-/t19-,22-,23?,24?,25?,26?,27-,28-,29+/m0/s1 CPD-7191 cpd24746 MNXM13510 (22alpha)-hydroxy-cholestanol (22alpha)-hydroxy-cholestanol C27H48O2 404 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(CC[C@@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)O)C)O)C IPYACDRNRIVGLI-TYGXRHTHSA-N InChI=1S/C27H48O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h17-25,28-29H,6-16H2,1-5H3/t18-,19-,20-,21?,22?,23?,24?,25-,26-,27+/m0/s1 CPD-7192 cpd24747 MNXM499403 cholestanol cholestanol C27H48O 388 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)O)C)C QYIXCDOBOSTCEI-GJEPLBARSA-N InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22?,23?,24?,25?,26+,27-/m1/s1 cpd24748 MNXM8160 5,6-epoxy-3-hydroxy-12'-apo-beta-caroten-12'-al 5,6-epoxy-3-hydroxy-12'-apo-beta-caroten-12'-al C27H36O3 408 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C=C/C(=C/C=C/C=C(/C=C/C=C(\C=C\C12OC2(C)C[CH](CC1(C)C)O)/C)\C)/C QZOYIQGWDBXSHB-XLGKAWHDSA-N InChI=1S/C27H36O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-18,24,29H,19-20H2,1-6H3/b8-7+,13-9+,15-10+,17-16+,21-11+,22-12+,23-14- CPD-7197 cpd24749 MNXM9961 3,5-dihydroxy-6,7-didehydro-12'-apo-beta-caroten-12'-al 3,5-dihydroxy-6,7-didehydro-12'-apo-beta-caroten-12'-al C27H36O3 408 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C=C1C(C)(C)C[CH](CC1(C)O)O)\C)\C)/C DTXLMVIHOKFQAR-KJJRRPHQSA-N InChI=1S/C27H36O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-25-26(4,5)19-24(29)20-27(25,6)30/h7-16,18,24,29-30H,19-20H2,1-6H3/b8-7+,13-9+,15-10+,21-11+,22-12+,23-14+ CPD-7198 cpd24750 MNXM14565 3-hydroxy-9-apo-delta-caroten-9-one 3-hydroxy-9-apo-delta-caroten-9-one C13H20O2 208 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)/C=C/[CH]1C(=C[CH](CC1(C)C)O)C FDSNVAKZRJLMJN-AATRIKPKSA-N 67266 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,11-12,15H,8H2,1-4H3/b6-5+ CPD-7199 cpd24751 MNXM164237 3-hydroxy-9-apo-beta-caroten-9-one 3-hydroxy-9-apo-beta-caroten-9-one C13H20O2 208 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1CC(=C(C(C1)(C)C)/C=C/C(=O)C)C HFRZSVYKDDZRQY-AATRIKPKSA-N HMDB36821 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,11,15H,7-8H2,1-4H3/b6-5+ CPD-7200 cpd24752 MNXM723140 (3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-9-apo-beta-caroten-9-one (3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-9-apo-beta-caroten-9-one C13H20O3 224 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)C=C=C1C(C)(C)C[CH](CC1(C)O)O QMXLZUOHZGYGDY-JBGXHEPSSA-N InChI=1S/C13H20O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5,10,15-16H,7-8H2,1-4H3/t6?,10-,13+/m0/s1 cpd24753 MNXM3179 4,9-dimethyldodeca-2,4,6,8,10-pentaene-1,12-dial 4,9-dimethyldodeca-2,4,6,8,10-pentaene-1,12-dial C14H16O2 216 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C=C/C(=C/C=C/C=C(/C=C/C=O)\C)/C QXJSYJRWEUENRT-PSAUJTBTSA-N 53171 InChI=1S/C14H16O2/c1-13(9-5-11-15)7-3-4-8-14(2)10-6-12-16/h3-12H,1-2H3/b4-3+,9-5+,10-6+,13-7+,14-8+ CPD-7202 cpd24754 MNXM102752 5,6-epoxy-3-hydroxy-9-apo-beta-caroten-9-one 5,6-epoxy-3-hydroxy-9-apo-beta-caroten-9-one C13H20O3 224 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)/C=C/C12OC2(C)C[CH](CC1(C)C)O VYKLRWGPNUVKNC-AATRIKPKSA-N InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+ CPD-7203 cpd24755 MNXM10152 (2E,4E,6E,8E,10E,12E)-2,6,11-trimethyltetradeca-2,4,6,8,10,12-hexaenedial (2E,4E,6E,8E,10E,12E)-2,6,11-trimethyltetradeca-2,4,6,8,10,12-hexaenedial C17H20O2 256 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=O)\C)\C)/C OATKIQKYFYPALV-LIIBWLHSSA-N InChI=1S/C17H20O2/c1-15(10-6-11-17(3)14-19)8-4-5-9-16(2)12-7-13-18/h4-14H,1-3H3/b5-4+,10-6+,12-7+,15-8+,16-9+,17-11+ CPD-7207 cpd24756 MNXM63578 N-acetylphospho-phosphonoacetyl-L-ornithine N-acetylphospho-phosphonoacetyl-L-ornithine C9H15N2O7P 296 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(CP(=O)(O)[O-])NCCC[C@@H](C(=O)[O-])NC(=O)C KUGZSRGMHASJIM-UHFFFAOYSA-L InChI=1S/C9H17N2O7P/c1-6(12)11-7(9(14)15)3-2-4-10-8(13)5-19(16,17)18/h7H,2-5H2,1H3,(H,10,13)(H,11,12)(H,14,15)(H2,16,17,18)/p-2 CPD-7225 cpd24757 MNXM5366 (24R)-24-hydroxycholesterol (24R)-24-hydroxycholesterol C27H46O2 402 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@H](C(C)C)O)C)C)C1)C IOWMKBFJCNLRTC-RNCHBCSGSA-N HMDB11643 50516 InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25-,26+,27-/m1/s1 CPD-7240 cpd24758 MNXM2747 (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-enoyl-CoA (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-enoyl-CoA C48H74N7O20P3S 1197 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CC/C=C(/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)\C)C)C)O)C QVDPWQVOSKJUES-JMOYVIBVSA-J 192342 52432;59879 InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/b26-9+/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C05460 CPD-7243 cpd24759 MNXM468671 2,4,6-tricarboxylic-pyrrolo[2,3-5,6]quinoline 8,9-quinone 2,4,6-tricarboxylic-pyrrolo[2,3-5,6]quinoline 8,9-quinone C14H5N2O8 332 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C1=NC2=C([CH](C1)C(=O)[O-])c1[nH]c(cc1C(=O)C2=O)C(=O)[O-] OXKICPFMIQVYCB-UHFFFAOYSA-K InChI=1S/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h2-3,15H,1H2,(H,19,20)(H,21,22)(H,23,24)/p-3 cpd24760 MNXM588989 peroxiredoxin-(S-hydroxy-S-oxocysteine) peroxiredoxin-(S-hydroxy-S-oxocysteine) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CS(=O)[O-] cpd24761 MNXM588990 peroxiredoxin-(S-hydroxycysteine) peroxiredoxin-(S-hydroxycysteine) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OSC[C@@H](C(=O)*)N* cpd24762 MNXM16895 CPD-7263 CPD-7263 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@H]([C@@H]([C@@H]2O)NC(=O)C)O*)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@@H]([C@@H]1O)O)O)O)NC(=O)C CPD-7263 cpd24763 MNXM16896 CPD-7265 CPD-7265 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O*)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C CPD-7265 cpd24764 MNXM491970 beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranose-oligosaccharide beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranose-oligosaccharide null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O cpd24765 MNXM491969 beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranose-oligosaccharide beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranose-oligosaccharide null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@@H]1CO[C@@H]([C@@H]([C@H]1O)O)O cpd24766 MNXM170102 (24R)-hydroxy,(25R)-trihydroxycholestanoyl-CoA (24R)-hydroxy,(25R)-trihydroxycholestanoyl-CoA C48H76N7O21P3S 1215 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CC[C@H]([C@H](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C)O)C)C)O)C PXHZOQNODUPJKC-PDTKZXHPSA-J InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-4/t24?,25?,26-,27?,28?,29-,30?,31?,32?,33+,34-,36?,38+,39+,40-,44+,47-,48+/m0/s1 cpd24767 MNXM38239 1-phospho-5-S-methylthio-alpha-D-deoxyribofuranoside 1-phospho-5-S-methylthio-alpha-D-deoxyribofuranoside C6H11O6PS 244 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CSC[C@H]1O[C@H](C[C@@H]1O)OP(=O)([O-])[O-] RYLZAJAHDRUQIT-JKUQZMGJSA-L InChI=1S/C6H13O6PS/c1-14-3-5-4(7)2-6(11-5)12-13(8,9)10/h4-7H,2-3H2,1H3,(H2,8,9,10)/p-2/t4-,5+,6-/m0/s1 CPD-7298 cpd24768 MNXM63214 N-(4-nitrophenyl)validamine N-(4-nitrophenyl)validamine C13H18N2O6 298 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1C[CH](Nc2ccc(cc2)N(=O)=O)[CH]([C@H]([CH]1O)O)O InChI=1S/C13H18N2O6/c16-6-7-5-10(12(18)13(19)11(7)17)14-8-1-3-9(4-2-8)15(20)21/h1-4,7,10-14,16-19H,5-6H2/t7-,10?,11?,12?,13+/m1/s1/CRV:15.5 CPD-7300 cpd24769 MNXM88662 1D-1-amino-1,5,6-trideoxy-5-(hydroxymethyl)-chiro-inositol 1D-1-amino-1,5,6-trideoxy-5-(hydroxymethyl)-chiro-inositol C7H16NO4 177 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1C[C@H]([NH3+])[C@@H]([C@H]([C@@H]1O)O)O GSQYAWMREAXBHF-LHQCPADJSA-O InChI=1S/C7H15NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h3-7,9-12H,1-2,8H2/p+1/t3-,4?,5?,6?,7+/m1/s1 cpd24770 MNXM34841 2-amino-4-methylphenol 2-amino-4-methylphenol C7H9NO 123 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1ccc(c(c1)N)O ZMXYNJXDULEQCK-UHFFFAOYSA-N InChI=1S/C7H9NO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3 CPD-7366 cpd24771 MNXM14521 3-amino-4-hydroxybenzaldehyde 3-amino-4-hydroxybenzaldehyde C7H7NO2 137 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=Cc1ccc(c(c1)N)O LMGGPKYAWHDOLR-UHFFFAOYSA-N 78237 InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2 CPD-7367 cpd24772 MNXM37494 4-hydroxy-3-nitrobenzaldehyde 4-hydroxy-3-nitrobenzaldehyde C7H4NO4 167 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=Cc1ccc(c(c1)N(=O)=O)[O-] InChI=1S/C7H5NO4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-4,10H/CRV:8.5 CPD-7368 cpd24773 MNXM92533 pelargonidin 3-O-beta-D-caffeoylglucoside pelargonidin 3-O-beta-D-caffeoylglucoside C30H26O13 594 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(OC[C@H]1O[C@@H](Oc2cc3c(oc2c2ccc(cc2)O)cc(cc3=O)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(c(c1)O)O OUWGZZOPFVOIFO-SHPGVJHPSA-N 80433 InChI=1S/C30H26O13/c31-16-5-3-15(4-6-16)29-23(12-18-20(34)10-17(32)11-22(18)41-29)42-30-28(39)27(38)26(37)24(43-30)13-40-25(36)8-2-14-1-7-19(33)21(35)9-14/h1-12,24,26-28,30,37-39H,13H2,(H4-,31,32,33,34,35,36)/t24-,26-,27+,28-,30-/m1/s1 C16297 CPD-7383 cpd24774 MNXM93756 pelargonidin 3-O-beta-D-p-coumaroylglucoside pelargonidin 3-O-beta-D-p-coumaroylglucoside C30H26O12 578 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(OC[C@H]1O[C@@H](Oc2cc3c(oc2c2ccc(cc2)O)cc(cc3=O)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(cc1)O VZPBBOAZFCREMQ-SHPGVJHPSA-N 80475 InChI=1S/C30H26O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-26(36)27(37)28(38)30(42-24)41-23-13-20-21(34)11-19(33)12-22(20)40-29(23)16-4-8-18(32)9-5-16/h1-13,24,26-28,30,36-38H,14H2,(H3-,31,32,33,34,35)/t24-,26-,27+,28-,30-/m1/s1 C16368 CPD-7384 cpd24775 MNXM5694 cyanidin 5-O-beta-D-glucoside cyanidin 5-O-beta-D-glucoside C21H19O11 448 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc(=O)cc3c2cc(O)c(o3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O PWORRIQTGXEXBH-GQUPQBGVSA-M 80434 InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-5-9(23)4-14-10(15)6-13(26)20(30-14)8-1-2-11(24)12(25)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p-1/t16-,17-,18+,19-,21-/m1/s1 C16298 CPD-7386 cpd24776 MNXM36798 3-pyrrolidinol 3-pyrrolidinol C4H10NO 87 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O[CH]1C[NH2+]CC1 JHHZLHWJQPUNKB-UHFFFAOYSA-O InChI=1S/C4H9NO/c6-4-1-2-5-3-4/h4-6H,1-3H2/p+1 CPD-7387 cpd24777 MNXM496804 butein 4'-glucoside butein 4'-glucoside C21H22O10 434 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)C(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O QMVODIKHHIRSGI-LECZFJLDSA-M InChI=1S/C21H22O10/c22-9-17-18(27)19(28)20(29)21(31-17)30-11-3-4-12(15(25)8-11)13(23)5-1-10-2-6-14(24)16(26)7-10/h1-8,17-22,24-29H,9H2/p-1/b5-1+/t17-,18-,19+,20-,21?/m1/s1 cpd24778 MNXM18760 isoliquiritigenin 4'-glucoside isoliquiritigenin 4'-glucoside C21H22O9 418 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)C(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O XQWFHGOIUZFQPJ-HSFGCLRNSA-M InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,17-23,25-28H,10H2/p-1/b8-3+/t17-,18-,19+,20-,21?/m1/s1 CPD-7391 cpd24779 MNXM21923 sulfuretin 6-glucoside sulfuretin 6-glucoside C21H20O10 432 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2ccc3c(c2)O/C(=C\c2ccc(c(c2)O)O)/C3=O)[C@@H]([C@H]([C@@H]1O)O)O MEHCTOVFPFJFEW-MKJMBMEGSA-N InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-10-2-3-11-14(7-10)30-15(17(11)25)6-9-1-4-12(23)13(24)5-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21?/m1/s1 CPD-7392 cpd24780 MNXM41832 aminoatrazine aminoatrazine C8H17N6 196 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCNc1nc(NC(C)C)nc([nH+]1)N FKMVKWRLGIZOII-UHFFFAOYSA-Q InChI=1S/C8H13N6/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H-3,9,10,11,12,13,14)/q-3/p+3 CPD-7402 cpd24781 MNXM45453 capsanthin-5,6-epoxide capsanthin-5,6-epoxide C40H56O4 600 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C(=O)[C@@]1(C)C[C@@H](CC1(C)C)O)\C QAILMWKAKHIIHL-CYRAFOMMSA-N HMDB36588 InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35(43)38(9)27-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t33-,34+,38-,39?,40?/m1/s1 CPD-7410 cpd24782 MNXM89540 epsilon,psi-carotene-3-ol epsilon,psi-carotene-3-ol C40H56O 552 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@H]1C(=C[CH](CC1(C)C)O)C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C DKHPMPVMENETGL-HMCJAKSJSA-N InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-29,38-39,41H,13,20,30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t38?,39-/m0/s1 CPD-7413 cpd24783 MNXM13310 epsilon,epsilon-carotene-3-diol epsilon,epsilon-carotene-3-diol C40H56O 552 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@H]1C(=CCCC1(C)C)C)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[CH](CC1(C)C)O)C)\C OYMLZZKQOAPEGO-VVKKZRNSSA-N InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-26,28,36-38,41H,15,27,29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36?,37-,38-/m0/s1 CPD-7415 cpd24784 MNXM18598 7',8'-dihydro-beta,psi-carotene-3-ol 7',8'-dihydro-beta,psi-carotene-3-ol C40H58O 554 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)C NDQJOTBVTPZBKX-RXFXLGIUSA-N InChI=1S/C40H58O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14,16-19,21-24,26-28,38,41H,13,15,20,25,29-30H2,1-10H3/b12-11+,21-14+,22-16+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+ CPD-7420 cpd24785 MNXM10588 2-adamantanone 2-adamantanone C10H14O 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1[CH]2C[CH]3C[CH]1C[CH](C2)C3 IYKFYARMMIESOX-UHFFFAOYSA-N 40611;22234;40604 InChI=1S/C10H14O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2 CPD-743 cpd24786 MNXM11853 5-hydroxyadamantan-2-one 5-hydroxyadamantan-2-one C10H14O2 166 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1[CH]2C[CH]3C[CH]1CC(C2)(C3)O TZBDEVBNMSLVKT-UHFFFAOYSA-N 48581;20579;48580 InChI=1S/C10H14O2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-8,12H,1-5H2 CPD-744 cpd24787 MNXM10232 4-oxahomoadamantan-5-one 4-oxahomoadamantan-5-one C10H14O2 166 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1O[CH]2C[CH]3C[CH]1C[CH](C2)C3 ZSCDRSWJZRRPGN-UHFFFAOYSA-N 20462 InChI=1S/C10H14O2/c11-10-8-2-6-1-7(3-8)5-9(4-6)12-10/h6-9H,1-5H2 CPD-745 cpd24788 MNXM9614 1-hydroxy-4-oxahomoadamantan-5-one 1-hydroxy-4-oxahomoadamantan-5-one C10H14O3 182 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1O[CH]2C[CH]3C[CH]1CC(C2)(C3)O IYOCRSOAYQUGEF-UHFFFAOYSA-N 19051 InChI=1S/C10H14O3/c11-9-7-1-6-2-8(13-9)5-10(12,3-6)4-7/h6-8,12H,1-5H2 CPD-746 cpd24789 MNXM5923 S-(4-methylthiobutylhydroximoyl)-L-cysteine S-(4-methylthiobutylhydroximoyl)-L-cysteine C8H16N2O3S2 252 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCCC/C(=N/O)/SC[C@@H](C(=O)[O-])[NH3+] RHJXZAWQBJGJJP-FQUWQITNSA-N 80983 InChI=1S/C8H16N2O3S2/c1-14-4-2-3-7(10-13)15-5-6(9)8(11)12/h6,13H,2-5,9H2,1H3,(H,11,12)/b10-7-/t6-/m0/s1 C17242 CPD-7546 cpd24790 MNXM10742 artemisinic alcohol artemisinic alcohol C15H24O 220 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC(=C)[C@@H]1CC[C@H]([C@H]2[C@@H]1C=C(C)CC2)C CZSSHKCZSDDOAH-UNQGMJICSA-N 64783 InChI=1S/C15H24O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8,11,13-16H,3-7,9H2,1-2H3/t11-,13+,14+,15+/m1/s1 C20307 CPD-7556 cpd24791 MNXM8320 artemisinic aldehyde artemisinic aldehyde C15H22O 218 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CC(=C)[C@@H]1CC[C@H]([C@H]2[C@@H]1C=C(C)CC2)C SVAPNGMAOHQQFJ-UNQGMJICSA-N 64688 InChI=1S/C15H22O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8-9,11,13-15H,3-7H2,1-2H3/t11-,13+,14+,15+/m1/s1 C20308 CPD-7557 cpd24792 MNXM9378 (11R)-dihydroartemisinic aldehyde (11R)-dihydroartemisinic aldehyde C15H24O 220 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[C@@H]([C@@H]1CC[C@H]([C@H]2[C@@H]1C=C(C)CC2)C)C PIUSZJFEZXYOAT-QTVXIADOSA-N 64691 InChI=1S/C15H24O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8-9,11-15H,4-7H2,1-3H3/t11-,12+,13+,14+,15+/m1/s1 C20325 CPD-7558 cpd24793 MNXM511436 dihydroarteannuic acid dihydroarteannuic acid C15H23O2 236 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([C@@H]1CC[C@H]([C@H]2[C@@H]1C=C(C)CC2)C)C JYGAZEJXUVDYHI-DQDKNNDFSA-M InChI=1S/C15H24O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10-14H,4-7H2,1-3H3,(H,16,17)/p-1/t10-,11?,12?,13+,14?/m1/s1 cpd24794 MNXM11369 dihydroartemisinic acid hydroperoxide dihydroartemisinic acid hydroperoxide C15H23O4 268 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OOC1(C)CC[C@@H]2C(=C1)[C@@H](CC[C@H]2C)[C@H](C(=O)[O-])C WCRHLQJCUOBAKM-CJJGTGQVSA-M InChI=1S/C15H24O4/c1-9-4-5-12(10(2)14(16)17)13-8-15(3,19-18)7-6-11(9)13/h8-12,18H,4-7H2,1-3H3,(H,16,17)/p-1/t9-,10?,11?,12+,15?/m1/s1 CPD-7560 cpd24795 MNXM12828 pyrrocorphinate pyrrocorphinate C42H36N4NiO16 911.447 ModelSEED -8 1 0 null 0 10000000 10000000 null null Nickel-sirohydrochlorin C=12[C@H]([C@@](CC([O-])=O)(C)C=3[N+]1[Ni-2]45N6C(C3)=C(C(CCC([O-])=O)=C6C=C7[N+]5=C(C=C8N4C(=C2)[C@]([C@@H]8CCC([O-])=O)(CC([O-])=O)C)C(=C7CCC([O-])=O)CC([O-])=O)CC([O-])=O)CCC([O-])=O CSCBRZIGJLRQGM-QIISWYHFSA-D 136841 InChI=1S/C42H46N4O16.Ni/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-10/t23-,24-,41+,42+;/m1./s1 CPD-7564 cpd24796 MNXM11372 dihydrocorphinate dihydrocorphinate C42H40N6NiO14 911.494 ModelSEED -6 1 0 null 0 10000000 10000000 null null Ni-sirohydrochlorin a,c-diamide C=12[C@H]([C@@](CC(N)=O)(C)C=3[N+]1[Ni-2]45N6C(C3)=C(C(CCC([O-])=O)=C6C=C7[N+]5=C(C=C8N4C(=C2)[C@]([C@@H]8CCC([O-])=O)(CC(N)=O)C)C(=C7CCC([O-])=O)CC([O-])=O)CC([O-])=O)CCC([O-])=O RIGHEWUFSUWNMM-QIISWYHFSA-F 136887 InChI=1S/C42H48N6O14.Ni/c1-41(17-33(43)49)23(5-9-37(55)56)29-14-27-21(11-39(59)60)19(3-7-35(51)52)25(45-27)13-26-20(4-8-36(53)54)22(12-40(61)62)28(46-26)15-31-42(2,18-34(44)50)24(6-10-38(57)58)30(48-31)16-32(41)47-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H12,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-8/t23-,24-,41+,42+;/m1./s1 CPD-7590 cpd24797 MNXM9146 tetrahydrocorphinate tetrahydrocorphinate C42H47N6NiO14 925 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[CH]1[C@H](CC(=O)[O-])[CH]2N3C1=CC1=[N+]4[Ni]53[N+]3=C(C2)[C@@](C)(CC(=O)N)[C@@H]([C@@H]3C=C2[N+]5=C(C=C4[CH]([C@@H]1CCC(=O)[O-])CC(=O)[O-])[C@H]([C@]2(C)CC(=O)N)CCC(=O)[O-])CCC(=O)[O-] UMMACLAWTMGKTD-ULXBUOAMSA-N InChI=1S/C42H54N6O14.Ni/c1-41(17-33(43)49)23(5-9-37(55)56)29-14-27-21(11-39(59)60)19(3-7-35(51)52)25(45-27)13-26-20(4-8-36(53)54)22(12-40(61)62)28(46-26)15-31-42(2,18-34(44)50)24(6-10-38(57)58)30(48-31)16-32(41)47-29;/h13-14,16,19-24,28,30H,3-12,15,17-18H2,1-2H3,(H11,43,44,45,46,47,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/b32-16-;/t19-,20?,21?,22-,23+,24+,28?,30-,41-,42-;/m0./s1 CPD-7591 cpd24798 MNXM7345 factor F430 seco-precursor factor F430 seco-precursor C42H47N6NiO14 918.549 ModelSEED -5 1 0 null 0 10000000 10000000 null null 15,17(3)-seco-F430-17(3)-acid(6-) [C@H]12[C@H]([C@@](CC(N)=O)(C)C3=[N+]1[Ni-2]45[N+]=6[C@H](C3)[C@H]([C@H](CCC([O-])=O)C6C=C7N5C(=CC8=[N+]4[C@]9(C2)[C@@]([C@@H]8CCC([O-])=O)(C)CC(N9)=O)[C@H]([C@@H]7CCC([O-])=O)CC([O-])=O)CC([O-])=O)CCC([O-])=O HHAOAZMDQIXGKF-MYQROCLPSA-G 136888 InChI=1S/C42H54N6O14.Ni/c1-40(17-32(43)49)23(5-9-36(55)56)30-16-42-41(2,18-33(50)48-42)24(6-10-37(57)58)29(47-42)14-27-21(11-38(59)60)19(3-7-34(51)52)25(44-27)13-26-20(4-8-35(53)54)22(12-39(61)62)28(45-26)15-31(40)46-30;/h13-14,19-24,28,30H,3-12,15-18H2,1-2H3,(H10,43,44,45,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-7/t19-,20-,21-,22-,23+,24+,28+,30-,40-,41-,42-;/m0./s1 CPD-7592 cpd24799 MNXM164012 (Z)-but-2-enal (Z)-but-2-enal C4H6O 70 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C\C=O MLUCVPSAIODCQM-IHWYPQMZSA-N HMDB34233 InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2- CPD-7600 cpd24800 MNXM59680 LPPA LPPA C13H16N5O12P2 499 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[O-])C GNHJZURRZMWLRO-NRJACJQQSA-K InChI=1S/C13H19N5O12P2/c1-5(13(21)22)29-32(25,26)30-31(23,24)27-2-6-8(19)9(20)12(28-6)18-4-17-7-10(14)15-3-16-11(7)18/h3-6,8-9,12,19-20H,2H2,1H3,(H,21,22)(H,23,24)(H,25,26)(H2,14,15,16)/p-3/t5?,6-,8-,9-,12-/m1/s1 CPD-7606 cpd24801 MNXM499664 coenzyme gamma-F420-1 coenzyme gamma-F420-1 C24H26N4O15P 644 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H](C(=O)[O-])NC(=O)[C@@H](OP(=O)(OC[C@H]([C@H]([C@H](Cn1c2cc(O)ccc2cc2c1nc(O)nc2=O)O)O)O)[O-])C RSZBQCOVWYZBFJ-LADHFWMSSA-K InChI=1S/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,30-31,34H,4-5,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H2,26,27,36,39)/p-3/t10-,14-,16-,17+,19-/m0/s1 cpd24802 MNXM2728 soyasapogenol B-3-O-beta-glucuronide soyasapogenol B-3-O-beta-glucuronide C36H57O9 634 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C[C@H]1O)(C)C)C)C)C)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O NARQRJFIZNOSJV-JIHAXZPOSA-M 62439;62441 InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/p-1/t20-,21+,22+,23+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1 C19763 CPD-7612 cpd24803 MNXM8439 coenzyme alpha-F420-3 coenzyme alpha-F420-3 C34H38N6O21P 902 ModelSEED -5 1 0 null 0 10000000 10000000 null null null O=C(N[C@H](C(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])CCC(=O)[O-])CC[C@@H](C(=O)[O-])NC(=O)[C@@H](OP(=O)(OC[C@H]([C@H]([C@H](Cn1c2cc(O)ccc2cc2c1nc(O)nc2=O)O)O)O)[O-])C RFMKQXORIIBSKL-LROHGRLLSA-H 59537;59539;59923 InChI=1S/C34H43N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,10-11,14,18-20,22-23,27,42-43,48H,4-9,12-13H2,1H3,(H10,35,36,37,38,39,41,44,45,46,47,49,50,51,52,53,54,55,56,57,58,59)/p-6/t14-,18-,19-,20-,22-,23+,27-/m0/s1 C19151 CPD-19655;CPD-7613 cpd24804 MNXM61623 methanofuran c methanofuran c C34H40N4O16 764 ModelSEED -4 1 0 null 0 10000000 10000000 null null null [NH3+]Cc1occ(c1)COc1ccc(cc1)CCNC(=O)CC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])NC(=O)[CH](C[CH]([CH](C(=O)[O-])CCC(=O)[O-])C(=O)[O-])O NFQDBEFUAFOBRT-GRWLRKDMSA-J InChI=1S/C34H44N4O16/c35-15-21-13-19(17-54-21)16-53-20-3-1-18(2-4-20)11-12-36-27(40)8-6-24(33(49)50)37-28(41)9-7-25(34(51)52)38-30(44)26(39)14-23(32(47)48)22(31(45)46)5-10-29(42)43/h1-4,13,17,22-26,39H,5-12,14-16,35H2,(H,36,40)(H,37,41)(H,38,44)(H,42,43)(H,45,46)(H,47,48)(H,49,50)(H,51,52)/p-4/t22-,23?,24+,25?,26?/m1/s1 CPD-7629 cpd24805 MNXM78113 2,3-trans-proanthocyanidin 2,3-trans-proanthocyanidin C30H26O12 578 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O XFZJEEAOWLFHDH-AVFWISQGSA-N HMDB33974 75630 InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28+,29+/m0/s1 CPD-7631 cpd24806 MNXM34407 2,3-cis/trans-proanthocyanidin 2,3-cis/trans-proanthocyanidin C45H40O18 868.8 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc(O)c2c(c1)O[C@@H]([C@H]([CH]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([CH](C2)O)c1ccc(c(c1)O)O)O)O)O)O)c1ccc(c(c1)O)O CPD-7632 cpd24807 MNXM34405 2,3-cis-oligoproanthocyanidin 2,3-cis-oligoproanthocyanidin C45H38O18 866 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([CH]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)c1ccc(c(c1)O)O MOJZMWJRUKIQGL-XBQAOREMSA-N InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37?,38+,39-,40-,41-,42-,43-/m1/s1 CPD-7633 cpd24808 MNXM531792 methanofuran biosynththesis intermediate MF1 methanofuran biosynththesis intermediate MF1 C6H9O13P2 356 ModelSEED -5 1 0 null 0 10000000 10000000 null null null OCC(CC(C(=O)[O-])(OP(=O)([O-])[O-])O)(COP(=O)([O-])[O-])O PQFGZNSCURWXJH-UHFFFAOYSA-I InChI=1S/C6H14O13P2/c7-2-5(10,3-18-20(12,13)14)1-6(11,4(8)9)19-21(15,16)17/h7,10-11H,1-3H2,(H,8,9)(H2,12,13,14)(H2,15,16,17)/p-5 cpd24809 MNXM531793 methanofuran biosynththesis intermediate MF2 methanofuran biosynththesis intermediate MF2 C6H8O9P 258 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OCC(CC(=O)C(=O)[O-])(COP(=O)([O-])[O-])O JIKBULJEVPQGOT-UHFFFAOYSA-K InChI=1S/C6H11O9P/c7-2-6(11,1-4(8)5(9)10)3-15-16(12,13)14/h7,11H,1-3H2,(H,9,10)(H2,12,13,14)/p-3 cpd24810 MNXM531794 methanofuran biosynththesis intermediate MF3 methanofuran biosynththesis intermediate MF3 C6H6O8P 240 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC/C(=C\C(=O)C(=O)[O-])/COP(=O)([O-])[O-] BMSSTXPSRCSJBF-DAFODLJHSA-K InChI=1S/C6H9O8P/c7-2-4(1-5(8)6(9)10)3-14-15(11,12)13/h1,7H,2-3H2,(H,9,10)(H2,11,12,13)/p-3/b4-1+ cpd24811 MNXM589178 phosphate-ester-of-dihydrofuran phosphate-ester-of-dihydrofuran C6H6O8P 240 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C1(O)OC=C(C1)COP(=O)([O-])[O-] ZKHKOMMILZRCOW-UHFFFAOYSA-K InChI=1S/C6H9O8P/c7-5(8)6(9)1-4(2-13-6)3-14-15(10,11)12/h1,9H,2-3H2,(H,7,8)(H2,10,11,12)/p-3 cpd24812 MNXM468736 2,4-substituted-furan phosphate 2,4-substituted-furan phosphate C6H4O7P 222 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1occ(c1)COP(=O)([O-])[O-] HBBAYUWHMCZRLK-UHFFFAOYSA-K InChI=1S/C6H7O7P/c7-6(8)5-1-4(2-12-5)3-13-14(9,10)11/h1-2H,3H2,(H,7,8)(H2,9,10,11)/p-3 cpd24813 MNXM588955 pentane-1,3,4,5-tetracarboxylate pentane-1,3,4,5-tetracarboxylate C9H8O8 248 ModelSEED -4 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[CH]([CH](C(=O)[O-])CC(=O)[O-])C(=O)[O-] ZINWPIUEIVPAIN-UHFFFAOYSA-J InChI=1S/C9H12O8/c10-6(11)2-1-4(8(14)15)5(9(16)17)3-7(12)13/h4-5H,1-3H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-4 cpd24814 MNXM526252 hexane-6-keto-1,3,4,6-tetracarboxylate hexane-6-keto-1,3,4,6-tetracarboxylate C10H8O9 276 ModelSEED -4 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[CH]([CH](C(=O)[O-])CC(=O)C(=O)[O-])C(=O)[O-] OMGXVAYOASVJMO-UHFFFAOYSA-J InChI=1S/C10H12O9/c11-6(10(18)19)3-5(9(16)17)4(8(14)15)1-2-7(12)13/h4-5H,1-3H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/p-4 cpd24815 MNXM526253 hexane-6-ol-1,3,4,6-tetracarboxylate hexane-6-ol-1,3,4,6-tetracarboxylate C10H10O9 278 ModelSEED -4 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[CH]([CH](C(=O)[O-])C[CH](C(=O)[O-])O)C(=O)[O-] DFXLVZGBDKPTEZ-UHFFFAOYSA-J InChI=1S/C10H14O9/c11-6(10(18)19)3-5(9(16)17)4(8(14)15)1-2-7(12)13/h4-6,11H,1-3H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/p-4 cpd24816 MNXM527195 HTCA HTCA C10H10O8 262 ModelSEED -4 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]([CH](C(=O)[O-])CCC(=O)[O-])CCC(=O)[O-] NSJWQIUVVRTURP-UHFFFAOYSA-J InChI=1S/C10H14O8/c11-7(12)3-1-5(9(15)16)6(10(17)18)2-4-8(13)14/h5-6H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/p-4 cpd24817 MNXM9823 2-furaldehyde phosphate 2-furaldehyde phosphate C6H5O6P 206 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=Cc1occ(c1)COP(=O)([O-])[O-] XUMMAWMKFFMZAH-UHFFFAOYSA-L 83407;84213 InChI=1S/C6H7O6P/c7-2-6-1-5(3-11-6)4-12-13(8,9)10/h1-3H,4H2,(H2,8,9,10)/p-2 C20954 CPD-7643 cpd24818 MNXM9857 2-methylamine-furan phosphate 2-methylamine-furan phosphate C6H9NO5P 207 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [NH3+]Cc1occ(c1)COP(=O)([O-])[O-] UAFNGMRXHNAKEN-UHFFFAOYSA-M 83431;84217 InChI=1S/C6H10NO5P/c7-2-6-1-5(3-11-6)4-12-13(8,9)10/h1,3H,2,4,7H2,(H2,8,9,10)/p-1 C21068 CPD-7644 cpd24819 MNXM588611 p-(beta-aminoethyl)phenoxy-methyl-2-(aminomethyl)furan p-(beta-aminoethyl)phenoxy-methyl-2-(aminomethyl)furan C14H20N2O2 246 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [NH3+]CCc1ccc(cc1)OCc1coc(c1)C[NH3+] LTQYLODCHJEYLN-UHFFFAOYSA-P InChI=1S/C14H18N2O2/c15-6-5-11-1-3-13(4-2-11)17-9-12-7-14(8-16)18-10-12/h1-4,7,10H,5-6,8-9,15-16H2/p+2 cpd24820 MNXM10163 4-[N-gamma-L-glutamyl-)-p-(beta-aminoethyl)phenoxy-methyl]-2-(aminomethyl)furan 4-[N-gamma-L-glutamyl-)-p-(beta-aminoethyl)phenoxy-methyl]-2-(aminomethyl)furan C19H26N3O5 375 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]Cc1occ(c1)COc1ccc(cc1)CCNC(=O)CC[C@@H](C(=O)[O-])[NH3+] NYIWEBCNBZGUSO-KRWDZBQOSA-O 88055;88248 InChI=1S/C19H25N3O5/c20-10-16-9-14(12-27-16)11-26-15-3-1-13(2-4-15)7-8-22-18(23)6-5-17(21)19(24)25/h1-4,9,12,17H,5-8,10-11,20-21H2,(H,22,23)(H,24,25)/p+1/t17-/m0/s1 C21070 CPD-7646 cpd24821 MNXM486403 4-[N-gamma-L-glutamyl-gamma-L-glutamyl-)-p-(beta-aminoethyl)phenoxy-methyl]-2-(aminomethyl)furan 4-[N-gamma-L-glutamyl-gamma-L-glutamyl-)-p-(beta-aminoethyl)phenoxy-methyl]-2-(aminomethyl)furan C24H32N4O8 504 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]Cc1occ(c1)COc1ccc(cc1)CCNC(=O)CC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] CSWHGZBGPFXBAH-UXHICEINSA-N InChI=1S/C24H32N4O8/c25-12-18-11-16(14-36-18)13-35-17-3-1-15(2-4-17)9-10-27-21(29)8-6-20(24(33)34)28-22(30)7-5-19(26)23(31)32/h1-4,11,14,19-20H,5-10,12-13,25-26H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)/t19-,20+/m1/s1 cpd24822 MNXM65174 methylhydroxylamine methylhydroxylamine CH5NO 47 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CON GMPKIPWJBDOURN-UHFFFAOYSA-N InChI=1S/CH5NO/c1-3-2/h2H2,1H3 CPD-7648;N-METHYLHYDROXYLAMINE cpd24823 MNXM114455 4-(beta-D-ribofuranosyl)aminobenzene-5'-phosphate 4-(beta-D-ribofuranosyl)aminobenzene-5'-phosphate C11H14NO7P 303.21 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1c1ccc(cc1)N)COP(=O)([O-])[O-] UKBUHWIOGWAJEO-DBIOUOCHSA-L 72778 InChI=1S/C11H16NO7P/c12-7-3-1-6(2-4-7)11-10(14)9(13)8(19-11)5-18-20(15,16)17/h1-4,8-11,13-14H,5,12H2,(H2,15,16,17)/p-2/t8-,9-,10-,11+/m1/s1 C20559 CPD-7652 cpd24824 MNXM18841 diaminopropiophenone diaminopropiophenone C9H13N2O 164 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]CCC(=O)c1ccccc1N QLPVTIQQFGWSQQ-UHFFFAOYSA-O HMDB12246 73472 InChI=1S/C9H12N2O/c10-6-5-9(12)7-3-1-2-4-8(7)11/h1-4H,5-6,10-11H2/p+1 CPD-7654 cpd24825 MNXM65383 1-O-n-octyl-beta-D-glucopyranoside 1-O-n-octyl-beta-D-glucopyranoside C14H28O6 292 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCO[C@@H]1O[C@H](CO)[CH]([C@@H]([CH]1O)O)O HEGSGKPQLMEBJL-DAPSFBBPSA-N InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11?,12+,13?,14-/m1/s1 CPD-7655 cpd24826 MNXM482504 3-(3,4-dihydroxy-5-nitrobenzylidiene)-2,4-pentanedione 3-(3,4-dihydroxy-5-nitrobenzylidiene)-2,4-pentanedione C12H10NO6 265 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=O)C(=Cc1cc(O)c(c(c1)N(=O)=O)[O-])C(=O)C InChI=1S/C12H11NO6/c1-6(14)9(7(2)15)3-8-4-10(13(18)19)12(17)11(16)5-8/h3-5,16-17H,1-2H3/CRV:13.5 cpd24827 MNXM37611 3-hydroxy-4-methoxyphenethylamine 3-hydroxy-4-methoxyphenethylamine C9H14NO2 167 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COc1ccc(cc1O)CC[NH3+] WJXQFVMTIGJBFX-UHFFFAOYSA-O HMDB12162 89641 InChI=1S/C9H13NO2/c1-12-9-3-2-7(4-5-10)6-8(9)11/h2-3,6,11H,4-5,10H2,1H3/p+1 CPD-7665 cpd24828 MNXM38719 6-hydroxydopamine 6-hydroxydopamine C8H12NO3 169 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]CCc1cc(O)c(cc1O)O DIVDFFZHCJEHGG-UHFFFAOYSA-O HMDB01537 78741 InChI=1S/C8H11NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10-12H,1-2,9H2/p+1 CPD-7666 cpd24829 MNXM36054 1,2-benzenediol, 4-(aminomethyl)- 1,2-benzenediol, 4-(aminomethyl)- C7H10NO2 139 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]Cc1ccc(c(c1)O)O YFMPSMITLLBENU-UHFFFAOYSA-O HMDB12153 InChI=1S/C7H9NO2/c8-4-5-1-2-6(9)7(10)3-5/h1-3,9-10H,4,8H2/p+1 CPD-7667 cpd24830 MNXM724978 alopexil alopexil C9H16N5O 209 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Nc1cc(nc([n+]1[O-])N)N1CCCCC1 ZFMITUMMTDLWHR-UHFFFAOYSA-N HMDB14494 6942;49774;92128 InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12) CPD-7668 cpd24831 MNXM10054 3-mercaptopropanoic acid 3-mercaptopropanoic acid C3H5O2S 106 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCS DKIDEFUBRARXTE-UHFFFAOYSA-M HMDB41604 44111;86386 InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)/p-1 CPD-7673 cpd24832 MNXM35314 2-methylmercaptoethanol 2-methylmercaptoethanol C3H8OS 92 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCCO WBBPRCNXBQTYLF-UHFFFAOYSA-N HMDB32425 175980 63861 InChI=1S/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3 CPD-7677 cpd24833 MNXM61441 mercapto-2-propanol mercapto-2-propanol C3H8OS 92 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH](CS)O FETFXNFGOYOOSP-UHFFFAOYSA-N InChI=1S/C3H8OS/c1-3(4)2-5/h3-5H,2H2,1H3 CPD-7678 cpd24834 MNXM491609 artilacer artilacer C4H12N 74 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[N+](C)(C)C InChI=1S/C4H12N/c1-5(2,3)4/h1-4H3/q+1/CRV:5+1 cpd24835 MNXM59464 L-lysine-p-nitroanilide L-lysine-p-nitroanilide C12H20N4O3 266 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [NH3+]CCCC[C@@H](C(=O)Nc1ccc(cc1)N(=O)=O)[NH3+] InChI=1S/C12H18N4O3/c13-8-2-1-3-11(14)12(17)15-9-4-6-10(7-5-9)16(18)19/h4-7,11H,1-3,8,13-14H2,(H,15,17)/t11-/m0/s1/CRV:16.5 CPD-7684 cpd24836 MNXM683616 threo-3-hydroxy-glutamate threo-3-hydroxy-glutamate C5H8NO5 163 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@H]([CH](C(=O)[O-])[NH3+])O LKZIEAUIOCGXBY-DPAZEOEGSA-M InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2-,4?/m1/s1 cpd24837 MNXM61479 meso-2,6-diamino-3-hydroxypimelate meso-2,6-diamino-3-hydroxypimelate C7H14N2O5 206 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](CC[CH]([C@H](C(=O)[O-])[NH3+])O)[NH3+] JHMRHRMTDUWTBU-LJJLCWGRSA-N InChI=1S/C7H14N2O5/c8-3(6(11)12)1-2-4(10)5(9)7(13)14/h3-5,10H,1-2,8-9H2,(H,11,12)(H,13,14)/t3-,4?,5+/m0/s1 CPD-7690 cpd24838 MNXM525903 GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)-diphosphoundecaprenol GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)-diphosphoundecaprenol C94H153N8O26P2 1874 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [NH3+]CCCC[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)NC(=O)CC[C@H](C(=O)[O-])NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)CO)OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])C)C ULXTYUPMJXVUHQ-CSSMJZOKSA-K InChI=1S/C94H156N8O26P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(100-75(18)106)86(85(79(58-104)125-94)126-93-81(99-74(17)105)84(109)83(108)78(57-103)124-93)123-73(16)89(112)96-71(14)88(111)102-77(92(116)117)52-53-80(107)101-76(51-19-20-55-95)90(113)97-70(13)87(110)98-72(15)91(114)115/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,103-104,108-109H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H,96,112)(H,97,113)(H,98,110)(H,99,105)(H,100,106)(H,101,107)(H,102,111)(H,114,115)(H,116,117)(H,118,119)(H,120,121)/p-3/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,93-,94-/m1/s1 cpd24839 MNXM14774 4-methylthiotoluene 4-methylthiotoluene C8H10S 138 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSc1ccc(cc1)C VHILIAIEEYLJNA-UHFFFAOYSA-N 134483 InChI=1S/C8H10S/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3 CPD-7698 cpd24840 MNXM51372 aminoethylserine aminoethylserine C5H13N2O3 148 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]([NH3+])COCC[NH3+] SLTGLTLBIVDQKE-UHFFFAOYSA-O InChI=1S/C5H12N2O3/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1 CPD-7699;CPD0-1701 cpd24841 MNXM47955 cyanidin 3-O-(3'',6''-O-dimalonyl-beta-glucopyranoside) cyanidin 3-O-(3'',6''-O-dimalonyl-beta-glucopyranoside) C27H22O17 620 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)COC(=O)CC(=O)[O-])Oc1cc2c(=O)cc(cc2oc1c1ccc(c(c1)O)O)O CXGHPQSURHQOBH-MQWSOPDOSA-K HMDB30096 80425 InChI=1S/C27H24O17/c28-11-4-14(30)12-6-17(25(41-16(12)5-11)10-1-2-13(29)15(31)3-10)42-27-24(39)26(44-22(37)8-20(34)35)23(38)18(43-27)9-40-21(36)7-19(32)33/h1-6,18,23-24,26-27,38-39H,7-9H2,(H5-,28,29,30,31,32,33,34,35)/p-3/t18-,23-,24-,26+,27-/m1/s1 C16289 CPD-7700 cpd24842 MNXM725157 (-)-penicillamine (-)-penicillamine C5H11NO2S 149 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+][C@H](C(S)(C)C)C(=O)[O-] VVNCNSJFMMFHPL-UHFFFAOYSA-N HMDB14997 50868;7959;469179 InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8) C07418 CPD-7702 cpd24843 MNXM38443 6,6'-dithiodinicotinate 6,6'-dithiodinicotinate C12H6N2O4S2 308 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1ccc(nc1)SSc1ccc(cn1)C(=O)[O-] GSASOFRDSIKDSN-UHFFFAOYSA-L InChI=1S/C12H8N2O4S2/c15-11(16)7-1-3-9(13-5-7)19-20-10-4-2-8(6-14-10)12(17)18/h1-6H,(H,15,16)(H,17,18)/p-2 CPD-7704 cpd24844 MNXM35268 2-methylacetoacetate 2-methylacetoacetate C5H7O3 116 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C[CH](C(=O)C)C(=O)[O-] GCXJINGJZAOJHR-UHFFFAOYSA-M HMDB03771;HMDB29172 19680;37079 InChI=1S/C5H8O3/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8)/p-1 CPD-7707 cpd24845 MNXM169475 (-)-dihydroxyphaseic acid (-)-dihydroxyphaseic acid C15H21O5 282 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C=C(\C=C\[C@]1(O)[C@@]2(C)CO[C@@]1(C)C[C@H](C2)O)/C XIVFQYWMMJWUCD-BPUMUYFLSA-M InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/p-1/b5-4+,10-6-/t11-,13?,14-,15-/m0/s1 cpd24846 MNXM489656 9'-HOABA 9'-HOABA C15H21O5 282 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@]1(C)CC(=O)C=C([C@]1(O)/C=C/C(=C\C(=O)[O-])/C)C GBHKILLDPRFXNU-DMRDGOJISA-M InChI=1S/C15H22O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,12,16-17,20H,8-9H2,1-3H3,(H,18,19)/p-1/b5-4+,10-6-/t12-,14+,15-/m1/s1 cpd24847 MNXM588071 neoPA neoPA C15H21O5 282 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C=C(\C=C\[C@]1(O)[C@]2(C)CO[C@]1(C)CC(=O)C2)/C XIVFQYWMMJWUCD-VKWBRNPYSA-M InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/p-1/b5-4+,10-6-/t11-,13-,14-,15-/m0/s1 cpd24848 MNXM1005 2-trans-ABA 2-trans-ABA C15H19O4 264 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C=C(/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C)\C JLIDBLDQVAYHNE-YKALOCIXSA-M HMDB35140;HMDB36093 18657;18743;22152;2365;158341;37569;62071;49196;62421;62426;62429;62431;62432;62433;93815 InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7-/t15-/m1/s1 C06082 CPD-693;CPD-7731 cpd24849 MNXM43006 aurachin-C aurachin-C C25H33NO2 379 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\Cc1c(C)n(O)c2c(c1=O)cccc2)/CC/C=C(/CCC=C(C)C)\C FIHXCHBEHLCXEG-YEFHWUCQSA-N 90888 InChI=1S/C25H33NO2/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-22-21(5)26(28)24-15-7-6-14-23(24)25(22)27/h6-7,10,12,14-16,28H,8-9,11,13,17H2,1-5H3/b19-12+,20-16+ C21330 CPD-7733 cpd24850 MNXM35326 2-n-nonyl-4-hydroxyquinoline-N-oxide 2-n-nonyl-4-hydroxyquinoline-N-oxide C19H27NO2 301 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCc1cc(O)c2c(n1=O)cccc2 InChI=1S/C19H27NO2/c1-2-3-4-5-6-7-8-9-12-16-15-19(21)17-13-10-11-14-18(17)20(16)22/h10-11,13-15,21H,2-9,12H2,1H3/CRV:20.5 CPD-7734 cpd24851 MNXM65312 docosanoic acid, octadecyl ester docosanoic acid, octadecyl ester C40H80O2 592 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC GAQPWOABOQGPKA-UHFFFAOYSA-N InChI=1S/C40H80O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40(41)42-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h3-39H2,1-2H3 CPD-7753 cpd24852 MNXM65314 octadecyl eicosanoate octadecyl eicosanoate C38H76O2 564 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC XPRSWAIUFMEQLF-UHFFFAOYSA-N InChI=1S/C38H76O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38(39)40-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h3-37H2,1-2H3 CPD-7754 cpd24853 MNXM65313 octadecyl hexacosanoate octadecyl hexacosanoate C44H88O2 648 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC KOXLWHFKIIQVEJ-UHFFFAOYSA-N InChI=1S/C44H88O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-44(45)46-43-41-39-37-35-33-31-29-20-18-16-14-12-10-8-6-4-2/h3-43H2,1-2H3 CPD-7755 cpd24854 MNXM65315 octadecyl octacosanoate octadecyl octacosanoate C46H92O2 676 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC WCYLDNUDABIGOI-UHFFFAOYSA-N InChI=1S/C46H92O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46(47)48-45-43-41-39-37-35-33-31-20-18-16-14-12-10-8-6-4-2/h3-45H2,1-2H3 CPD-7756 cpd24855 MNXM65316 octadecyl octadecanoate octadecyl octadecanoate C36H72O2 536 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC NKBWPOSQERPBFI-UHFFFAOYSA-N InChI=1S/C36H72O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3 CPD-7757 cpd24856 MNXM65317 octadecyl tetracosanoate octadecyl tetracosanoate C42H84O2 620 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC FYBFMNFKIVUBJJ-UHFFFAOYSA-N InChI=1S/C42H84O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42(43)44-41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h3-41H2,1-2H3 CPD-7758 cpd24857 MNXM65377 octyl octacosanoate octyl octacosanoate C36H72O2 536 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC UWJWSFOVKBVDAB-UHFFFAOYSA-N InChI=1S/C36H72O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36(37)38-35-33-31-10-8-6-4-2/h3-35H2,1-2H3 CPD-7759 cpd24858 MNXM83816 tetracosanyl docosanoate tetracosanyl docosanoate C46H92O2 676 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC VLAQWJMMSTXOEI-UHFFFAOYSA-N InChI=1S/C46H92O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-43-45-48-46(47)44-42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h3-45H2,1-2H3 CPD-7760 cpd24859 MNXM83818 tetracosanyl eicosanoate tetracosanyl eicosanoate C44H88O2 648 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC VEBLZAHPGXTRDI-UHFFFAOYSA-N InChI=1S/C44H88O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-43-46-44(45)42-40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h3-43H2,1-2H3 CPD-7761 cpd24860 MNXM83817 tetracosanyl hexadecanoate tetracosanyl hexadecanoate C40H80O2 592 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC KKTAIMZGSAQXRE-UHFFFAOYSA-N InChI=1S/C40H80O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h3-39H2,1-2H3 CPD-7762 cpd24861 MNXM83820 tetracosanyl octadecanoate tetracosanyl octadecanoate C42H84O2 620 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC JKKQRJTZBKHHOI-UHFFFAOYSA-N InChI=1S/C42H84O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-44-42(43)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h3-41H2,1-2H3 CPD-7763 cpd24862 MNXM83822 tetracosanyl tetracosanoate tetracosanyl tetracosanoate C48H96O2 704 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC PHSOQCMUBQDNGP-UHFFFAOYSA-N InChI=1S/C48H96O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-50-48(49)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-47H2,1-2H3 CPD-7764 cpd24863 MNXM83819 tetracosanyl octacosanoate tetracosanyl octacosanoate C52H104O2 760 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCC DOGUEXXOJGPUTP-UHFFFAOYSA-N InChI=1S/C52H104O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-32-34-36-38-40-42-44-46-48-50-52(53)54-51-49-47-45-43-41-39-37-35-33-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-51H2,1-2H3 CPD-7765 cpd24864 MNXM83852 tetradecyl tetracosanoate tetradecyl tetracosanoate C38H76O2 564 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC LOWXUVGRLYPUDT-UHFFFAOYSA-N InChI=1S/C38H76O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38(39)40-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h3-37H2,1-2H3 CPD-7766 cpd24865 MNXM83849 tetradecyl docosanoate tetradecyl docosanoate C36H72O2 536 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC AVKVDDQTHIQFSC-UHFFFAOYSA-N InChI=1S/C36H72O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36(37)38-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h3-35H2,1-2H3 CPD-7767 cpd24866 MNXM83850 tetradecyl hexacosanoate tetradecyl hexacosanoate C40H80O2 592 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC UZYRRUIMGKEEMM-UHFFFAOYSA-N InChI=1S/C40H80O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40(41)42-39-37-35-33-31-29-16-14-12-10-8-6-4-2/h3-39H2,1-2H3 CPD-7768 cpd24867 MNXM83851 tetradecyl octacosanoate tetradecyl octacosanoate C42H84O2 620 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC GFAHMEFYLNYDCH-UHFFFAOYSA-N InChI=1S/C42H84O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42(43)44-41-39-37-35-33-31-16-14-12-10-8-6-4-2/h3-41H2,1-2H3 CPD-7769 cpd24868 MNXM84051 tetratriacontanyl eicosanoate tetratriacontanyl eicosanoate C54H108O2 788 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC RPBJIWKHKRGEGZ-UHFFFAOYSA-N InChI=1S/C54H108O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-56-54(55)52-50-48-46-44-42-40-38-36-20-18-16-14-12-10-8-6-4-2/h3-53H2,1-2H3 CPD-7771 cpd24869 MNXM84050 tetratriacontanyl hexadecanoate tetratriacontanyl hexadecanoate C50H100O2 732 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC RXRMVTCLUMJEEX-UHFFFAOYSA-N InChI=1S/C50H100O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-52-50(51)48-46-44-42-40-38-36-16-14-12-10-8-6-4-2/h3-49H2,1-2H3 CPD-7772 cpd24870 MNXM84052 tetratriacontanyl octadecanoate tetratriacontanyl octadecanoate C52H104O2 760 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC DZDREQZBAUDGOR-UHFFFAOYSA-N InChI=1S/C52H104O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-54-52(53)50-48-46-44-42-40-38-36-18-16-14-12-10-8-6-4-2/h3-51H2,1-2H3 CPD-7773 cpd24871 MNXM87698 triacontanyl eicosanoate triacontanyl eicosanoate C50H100O2 732 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC ZWQUJGOCUREOQY-UHFFFAOYSA-N InChI=1S/C50H100O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-49-52-50(51)48-46-44-42-40-38-36-34-32-20-18-16-14-12-10-8-6-4-2/h3-49H2,1-2H3 CPD-7774 cpd24872 MNXM87696 triacontanyl docosanoate triacontanyl docosanoate C52H104O2 760 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC HGUFFVLRURPLNF-UHFFFAOYSA-N InChI=1S/C52H104O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-49-51-54-52(53)50-48-46-44-42-40-38-36-34-32-22-20-18-16-14-12-10-8-6-4-2/h3-51H2,1-2H3 CPD-7775 cpd24873 MNXM87697 myricin myricin C46H92O2 676 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC KMEHEQFDWWYZIO-UHFFFAOYSA-N InChI=1S/C46H92O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-48-46(47)44-42-40-38-36-34-32-16-14-12-10-8-6-4-2/h3-45H2,1-2H3 CPD-7776 cpd24874 MNXM87699 triacontanyl octadecanoate triacontanyl octadecanoate C48H96O2 704 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC MCKOIWODXJUGJH-UHFFFAOYSA-N InChI=1S/C48H96O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-50-48(49)46-44-42-40-38-36-34-32-18-16-14-12-10-8-6-4-2/h3-47H2,1-2H3 CPD-7777 cpd24875 MNXM87700 triacontanyl tetracosanoate triacontanyl tetracosanoate C54H108O2 788 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC JFWJJUJNMBUSTI-UHFFFAOYSA-N InChI=1S/C54H108O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-49-51-53-56-54(55)52-50-48-46-44-42-40-38-36-34-32-24-22-20-18-16-14-12-10-8-6-4-2/h3-53H2,1-2H3 CPD-7778 cpd24876 MNXM65281 octacosanyl tetracosanoate octacosanyl tetracosanoate C52H104O2 760 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC WPLMXUJKYRLYBB-UHFFFAOYSA-N InChI=1S/C52H104O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-31-33-35-37-39-41-43-45-47-49-51-54-52(53)50-48-46-44-42-40-38-36-34-32-30-24-22-20-18-16-14-12-10-8-6-4-2/h3-51H2,1-2H3 CPD-7779 cpd24877 MNXM65280 octacosanyl octadecanoate octacosanyl octadecanoate C46H92O2 676 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC QTWPQFAZCSBPPM-UHFFFAOYSA-N InChI=1S/C46H92O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-48-46(47)44-42-40-38-36-34-32-30-18-16-14-12-10-8-6-4-2/h3-45H2,1-2H3 CPD-7780 cpd24878 MNXM65278 octacosanyl hexadecanoate octacosanyl hexadecanoate C44H88O2 648 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC DUUVLSQFLIAPFQ-UHFFFAOYSA-N InChI=1S/C44H88O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-46-44(45)42-40-38-36-34-32-30-16-14-12-10-8-6-4-2/h3-43H2,1-2H3 CPD-7781 cpd24879 MNXM65279 octacosanyl eicosanoate octacosanyl eicosanoate C48H96O2 704 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC KLWFPPBLCATZNG-UHFFFAOYSA-N InChI=1S/C48H96O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-47-50-48(49)46-44-42-40-38-36-34-32-30-20-18-16-14-12-10-8-6-4-2/h3-47H2,1-2H3 CPD-7782 cpd24880 MNXM65277 octacosanyl docosanoate octacosanyl docosanoate C50H100O2 732 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC UCTMJUYTYVQCQC-UHFFFAOYSA-N InChI=1S/C50H100O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-47-49-52-50(51)48-46-44-42-40-38-36-34-32-30-22-20-18-16-14-12-10-8-6-4-2/h3-49H2,1-2H3 CPD-7783 cpd24881 MNXM56358 hexadecyl tetracosanoate hexadecyl tetracosanoate C40H80O2 592 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC MDNBVAWRKHRHFB-UHFFFAOYSA-N InChI=1S/C40H80O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40(41)42-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h3-39H2,1-2H3 CPD-7784 cpd24882 MNXM56357 hexadecyl octacosanoate hexadecyl octacosanoate C44H88O2 648 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC WRLDVWWFWXVRMH-UHFFFAOYSA-N InChI=1S/C44H88O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44(45)46-43-41-39-37-35-33-31-18-16-14-12-10-8-6-4-2/h3-43H2,1-2H3 CPD-7785 cpd24883 MNXM56355 hexadecyl hexacosanoate hexadecyl hexacosanoate C42H84O2 620 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC IIWLDEGUWUNAAK-UHFFFAOYSA-N InChI=1S/C42H84O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42(43)44-41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h3-41H2,1-2H3 CPD-7786 cpd24884 MNXM56356 hexadecyl eicosanoate hexadecyl eicosanoate C36H72O2 536 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC HLMWYHUZJJGPTR-UHFFFAOYSA-N InChI=1S/C36H72O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36(37)38-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3 CPD-7787 cpd24885 MNXM56354 docosanoic acid, hexadecyl ester docosanoic acid, hexadecyl ester C38H76O2 564 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC UEDYHQHDUXDFGA-UHFFFAOYSA-N InChI=1S/C38H76O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38(39)40-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h3-37H2,1-2H3 CPD-7788 cpd24886 MNXM89531 butanamide, 4-amino butanamide, 4-amino C4H11N2O 102 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]CCCC(=O)N WCVPFJVXEXJFLB-UHFFFAOYSA-O InChI=1S/C4H10N2O/c5-3-1-2-4(6)7/h1-3,5H2,(H2,6,7)/p+1 CPD-7789 cpd24887 MNXM89541 6-aminocaproamide 6-aminocaproamide C6H15N2O 130 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]CCCCCC(=O)N ZLHYDRXTDZFRDZ-UHFFFAOYSA-O InChI=1S/C6H14N2O/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H2,8,9)/p+1 CPD-7790 cpd24888 MNXM56330 hexacosanyl octadecanoate hexacosanyl octadecanoate C44H88O2 648 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC NHKDEMRRYWOJOF-UHFFFAOYSA-N InChI=1S/C44H88O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-46-44(45)42-40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h3-43H2,1-2H3 CPD-7791 cpd24889 MNXM56328 hexacosanyl hexadecanoate hexacosanyl hexadecanoate C42H84O2 620 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC BAIZLGVGMIENLK-UHFFFAOYSA-N InChI=1S/C42H84O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-44-42(43)40-38-36-34-32-30-28-16-14-12-10-8-6-4-2/h3-41H2,1-2H3 CPD-7792 cpd24890 MNXM56327 hexacosanyl hexacosanoate hexacosanyl hexacosanoate C52H104O2 760 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC QZZYOHURAFAUTB-UHFFFAOYSA-N InChI=1S/C52H104O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-54-52(53)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-51H2,1-2H3 CPD-7793 cpd24891 MNXM56329 hexacosanyl eicosanoate hexacosanyl eicosanoate C46H92O2 676 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC OHKNJNVJDAVZRL-UHFFFAOYSA-N InChI=1S/C46H92O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-45-48-46(47)44-42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h3-45H2,1-2H3 CPD-7794 cpd24892 MNXM56326 hexacosanyl docosanoate hexacosanyl docosanoate C48H96O2 704 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC ASDQNVLYLQCRFG-UHFFFAOYSA-N InChI=1S/C48H96O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-45-47-50-48(49)46-44-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h3-47H2,1-2H3 CPD-7795 cpd24893 MNXM51880 eicosanyl tetracosanoate eicosanyl tetracosanoate C44H88O2 648 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCC RFHRGZFSUYLHNL-UHFFFAOYSA-N InChI=1S/C44H88O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44(45)46-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h3-43H2,1-2H3 CPD-7796 cpd24894 MNXM724625 eicosanyl octadecanoate eicosanyl octadecanoate C38H76O2 564 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC SOCXDNMHDNVKIL-UHFFFAOYSA-N InChI=1S/C38H76O2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-40-38(39)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h3-37H2,1-2H3 CPD-7797 cpd24895 MNXM51877 eicosanyl octacosanoate eicosanyl octacosanoate C48H96O2 704 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCC UFBOKQWTKSIZPD-UHFFFAOYSA-N InChI=1S/C48H96O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-48(49)50-47-45-43-41-39-37-35-33-31-22-20-18-16-14-12-10-8-6-4-2/h3-47H2,1-2H3 CPD-7798 cpd24896 MNXM51875 eicosanyl hexadecanoate eicosanyl hexadecanoate C36H72O2 536 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC OMQAAHBXTQQRLA-UHFFFAOYSA-N 84065 InChI=1S/C36H72O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h3-35H2,1-2H3 CPD-7799 cpd24897 MNXM51874 eicosanyl hexacosanoate eicosanyl hexacosanoate C46H92O2 676 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCC QUULGYZOHAYXQD-UHFFFAOYSA-N InChI=1S/C46H92O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-44-46(47)48-45-43-41-39-37-35-33-31-29-22-20-18-16-14-12-10-8-6-4-2/h3-45H2,1-2H3 CPD-7800 cpd24898 MNXM51876 eicosanyl eicosanoate eicosanyl eicosanoate C40H80O2 592 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC VJFBRZCPEBSUHG-UHFFFAOYSA-N InChI=1S/C40H80O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-39H2,1-2H3 CPD-7801 cpd24899 MNXM51873 arachicyl behenate arachicyl behenate C42H84O2 620 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCC JWEYEHAVGPUUDR-UHFFFAOYSA-N InChI=1S/C42H84O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42(43)44-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h3-41H2,1-2H3 CPD-7802 cpd24900 MNXM51578 dotriacontanyl octadecanoate dotriacontanyl octadecanoate C50H100O2 732 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC NJDJRSMDOHDHIH-UHFFFAOYSA-N InChI=1S/C50H100O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-52-50(51)48-46-44-42-40-38-36-34-18-16-14-12-10-8-6-4-2/h3-49H2,1-2H3 CPD-7813 cpd24901 MNXM51575 dotriacontanyl docosanoate dotriacontanyl docosanoate C54H108O2 788 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC OLHNYHSJXVMISD-UHFFFAOYSA-N InChI=1S/C54H108O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-56-54(55)52-50-48-46-44-42-40-38-36-34-22-20-18-16-14-12-10-8-6-4-2/h3-53H2,1-2H3 CPD-7814 cpd24902 MNXM51577 dotriacontanyl eicosanoate dotriacontanyl eicosanoate C52H104O2 760 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC WSTLCLPZBFBUJL-UHFFFAOYSA-N InChI=1S/C52H104O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-54-52(53)50-48-46-44-42-40-38-36-34-20-18-16-14-12-10-8-6-4-2/h3-51H2,1-2H3 CPD-7815 cpd24903 MNXM51576 dotriacontanyl hexadecanoate dotriacontanyl hexadecanoate C48H96O2 704 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC FMGHDGZLCHHZKR-UHFFFAOYSA-N InChI=1S/C48H96O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-50-48(49)46-44-42-40-38-36-34-16-14-12-10-8-6-4-2/h3-47H2,1-2H3 CPD-7816 cpd24904 MNXM51478 dodecyl tetracosanoate dodecyl tetracosanoate C36H72O2 536 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC HAGRZKYNCNHUOF-UHFFFAOYSA-N InChI=1S/C36H72O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36(37)38-35-33-31-29-27-14-12-10-8-6-4-2/h3-35H2,1-2H3 CPD-7817 cpd24905 MNXM51475 dodecyl hexacosanoate dodecyl hexacosanoate C38H76O2 564 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC OVICMENYXGQEQJ-UHFFFAOYSA-N InChI=1S/C38H76O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38(39)40-37-35-33-31-29-14-12-10-8-6-4-2/h3-37H2,1-2H3 CPD-7818 cpd24906 MNXM51446 docosanyl tetracosanoate docosanyl tetracosanoate C46H92O2 676 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC FRFMHEKZBITLOK-UHFFFAOYSA-N InChI=1S/C46H92O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46(47)48-45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h3-45H2,1-2H3 CPD-7819 cpd24907 MNXM51444 docosanyl octadecanoate docosanyl octadecanoate C40H80O2 592 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC SRKUMCYSWLWLLS-UHFFFAOYSA-N InChI=1S/C40H80O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h3-39H2,1-2H3 CPD-7820 cpd24908 MNXM51443 docosanyl octacosanoate docosanyl octacosanoate C50H100O2 732 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC SYSJGBGVQQOONO-UHFFFAOYSA-N InChI=1S/C50H100O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-32-34-36-38-40-42-44-46-48-50(51)52-49-47-45-43-41-39-37-35-33-31-24-22-20-18-16-14-12-10-8-6-4-2/h3-49H2,1-2H3 CPD-7821 cpd24909 MNXM51441 docosanyl hexadecanoate docosanyl hexadecanoate C38H76O2 564 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC FVFPPJUUWBXKFA-UHFFFAOYSA-N InChI=1S/C38H76O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-40-38(39)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h3-37H2,1-2H3 CPD-7822 cpd24910 MNXM51440 docosanyl hexacosanoate docosanyl hexacosanoate C48H96O2 704 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC TWQMJZDTLVPBKI-UHFFFAOYSA-N InChI=1S/C48H96O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-30-32-34-36-38-40-42-44-46-48(49)50-47-45-43-41-39-37-35-33-31-29-24-22-20-18-16-14-12-10-8-6-4-2/h3-47H2,1-2H3 CPD-7823 cpd24911 MNXM51442 docosanyl eicosanoate docosanyl eicosanoate C42H84O2 620 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC XRBFFXWJPXHRME-UHFFFAOYSA-N InChI=1S/C42H84O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-41-44-42(43)40-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h3-41H2,1-2H3 CPD-7824 cpd24912 MNXM51439 docosanyl docosanoate docosanyl docosanoate C44H88O2 648 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC NJIMZDGGLTUCPX-UHFFFAOYSA-N InChI=1S/C44H88O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-44(45)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-43H2,1-2H3 CPD-7825 cpd24913 MNXM48883 decyl octacosanoate decyl octacosanoate C38H76O2 564 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC DSELGPLUEYRTSM-UHFFFAOYSA-N InChI=1S/C38H76O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38(39)40-37-35-33-31-12-10-8-6-4-2/h3-37H2,1-2H3 CPD-7826 cpd24914 MNXM48882 decyl hexacosanoate decyl hexacosanoate C36H72O2 536 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC WRIPGCUGFXONCS-UHFFFAOYSA-N InChI=1S/C36H72O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36(37)38-35-33-31-29-12-10-8-6-4-2/h3-35H2,1-2H3 CPD-7827 cpd24915 MNXM45535 carbocerate carbocerate C27H53O2 410 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] VXZBFBRLRNDJCS-UHFFFAOYSA-M HMDB02063 78020;78710 InChI=1S/C27H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h2-26H2,1H3,(H,28,29)/p-1 CPD-7829 cpd24916 MNXM61167 heptadecanoate heptadecanoate C17H33O2 270 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCC(=O)[O-] KEMQGTRYUADPNZ-UHFFFAOYSA-M HMDB02259 32365;32366 InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)/p-1 CPD-7830 cpd24917 MNXM62506 montanate montanate C28H55O2 424 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] UTOPWMOLSKOLTQ-UHFFFAOYSA-M HMDB02348 31001;132862;31002 InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)/p-1 CPD-7833 cpd24918 MNXM87883 tricosanoate tricosanoate C23H45O2 354 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] XEZVDURJDFGERA-UHFFFAOYSA-M HMDB01160 42394;39419;42392;79007 InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)/p-1 CPD-7834 cpd24919 MNXM73142 pentacosanoate pentacosanoate C25H49O2 382 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] MWMPEAHGUXCSMY-UHFFFAOYSA-M HMDB02361 39420;84376 InChI=1S/C25H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-24H2,1H3,(H,26,27)/p-1 CPD-7835 cpd24920 MNXM61353 melissate melissate C30H59O2 452 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] VHOCUJPBKOZGJD-UHFFFAOYSA-M HMDB30925 31003;31004 InChI=1S/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32)/p-1 CPD-7837 cpd24921 MNXM722534 WBA WBA C73H80O38 1564 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](Oc2cc(/C=C/C(=O)OC[C@@H]3O[CH](O[C@@H]4[CH](O[C@H]([C@@H]([C@@H]4O)O)COC(=O)/C=C/c4ccc(c(c4)C)O[CH]4O[C@@H](COC(=O)/C=C/c5ccc(c(c5)O[CH]5O[C@H](CO)[C@H]([C@H]([C@H]5O)O)O)O)[C@@H]([C@@H]([C@@H]4O)O)O)OC4=Cc5c(O)cc(cc5[O]=C4c4ccc(cc4)O)O)[C@H]([C@H]([C@H]3O)O)O)ccc2O)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C73H81O38/c1-29-18-30(4-14-40(29)102-69-65(96)60(91)55(86)47(108-69)26-98-51(82)16-6-31-2-12-37(78)42(19-31)103-70-63(94)58(89)53(84)45(24-74)106-70)5-15-50(81)100-28-49-57(88)62(93)68(73(110-49)105-44-23-36-39(80)21-35(77)22-41(36)101-67(44)33-8-10-34(76)11-9-33)111-72-66(97)61(92)56(87)48(109-72)27-99-52(83)17-7-32-3-13-38(79)43(20-32)104-71-64(95)59(90)54(85)46(25-75)107-71/h2-23,45-49,53-66,68-80,84-97H,24-28H2,1H3/b15-5+,16-6+,17-7+/t45-,46-,47+,48+,49+,53-,54-,55+,56+,57+,58-,59-,60+,61+,62+,63-,64-,65+,66+,68+,69?,70?,71?,72?,73?/m1/s1/CRV:101.3 cpd24922 MNXM51434 1-docosanol 1-docosanol C22H46O 326 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCO NOPFSRXAKWQILS-UHFFFAOYSA-N HMDB14770 31000 InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3 CPD-7845 cpd24923 MNXM481927 3,3'-dihydroxy-4,4'-diketo-beta,beta-carotene 3,3'-dihydroxy-4,4'-diketo-beta,beta-carotene C40H52O4 596 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)O)\C MQZIGYBFDRPAKN-QISQUURKSA-N InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+ cpd24924 MNXM11929 4,4'-dihydro-beta,beta-carotene 4,4'-dihydro-beta,beta-carotene C40H56O2 568 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)[CH](O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)[CH](O)CCC1(C)C)\C GYZWNQLEQAGWGD-DKLMTRRASA-N HMDB36922 InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24,37-38,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ CPD-7853 cpd24925 MNXM722818 3,4,3',4'-tetradehydroisozeaxanthin 3,4,3',4'-tetradehydroisozeaxanthin C40H52O2 564 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)CCC1(C)C)\C PNLSIRAIRUYUEO-DKLMTRRASA-N InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-26,41-42H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ CPD-7854 cpd24926 MNXM9944 3,4,3',4'-tetradehydro-beta,beta-carotene 3,4,3',4'-tetradehydro-beta,beta-carotene C40H52 532 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C=CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C=CCC1(C)C)\C BKZTVLROJALEDI-JLTXGRSLSA-N InChI=1S/C40H52/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-28H,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ CPD-7856 cpd24927 MNXM35937 3-hydroxy-4-keto-beta,beta-carotene 3-hydroxy-4-keto-beta,beta-carotene C40H54O2 566 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)[CH](CC1(C)C)O)\C ZRCXVNZZDQGBQT-BANQPSJHSA-N 80214;80215 InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-36-33(5)27-35(41)28-40(36,9)10)15-11-12-16-30(2)18-14-20-32(4)22-24-37-34(6)38(42)25-26-39(37,7)8/h11-24,35,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-/m1/s1 C15965;C15966 CPD-7860;CPD-7861 cpd24928 MNXM2114 delphinidin 3-O-(6''-O-malonyl)-beta-glucoside delphinidin 3-O-(6''-O-malonyl)-beta-glucoside C24H21O15 550 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(=[O+])cc3oc2c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O FNFHDAUGLIPVPU-XQKZCQIMSA-L HMDB29247 55334;58911;77887 InChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,33-35H,6-7H2,(H5-,25,26,27,28,29,30,32)/p-2/t16-,20-,21+,22-,24-/m1/s1 C16301 CPD-7862 cpd24929 MNXM48967 delphinidin 3-O-(6''-O-malonyl)-beta-glucoside-5'-O-beta-glucoside delphinidin 3-O-(6''-O-malonyl)-beta-glucoside-5'-O-beta-glucoside C30H31O20 712 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](Oc2cc(cc(c2O)O)c2oc3cc(=[O+])cc(c3cc2O[CH]2O[C@H](COC(=O)CC(=O)[O-])[C@H]([C@@H]([C@H]2O)O)O)[O-])[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H32O20/c31-7-17-22(39)24(41)26(43)29(49-17)47-15-2-9(1-13(34)21(15)38)28-16(5-11-12(33)3-10(32)4-14(11)46-28)48-30-27(44)25(42)23(40)18(50-30)8-45-20(37)6-19(35)36/h1-5,17-18,22-27,29-31,39-44H,6-8H2,(H4-,32,33,34,35,36,38)/t17-,18-,22-,23-,24+,25+,26-,27-,29?,30?/m1/s1/CRV:36-1,46+1 CPD-7863 cpd24930 MNXM164689 cyanidin 3-(p-coumaroyl)-glucoside cyanidin 3-(p-coumaroyl)-glucoside C30H26O13 594 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(OC[C@H]1O[CH](Oc2cc3c(oc2c2ccc(c(c2)O)O)cc(cc3=O)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(cc1)O InChI=1S/C30H26O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-26(37)27(38)28(39)30(43-24)42-23-12-18-20(34)10-17(32)11-22(18)41-29(23)15-4-7-19(33)21(35)9-15/h1-12,24,26-28,30,37-39H,13H2,(H4-,31,32,33,34,35,36)/t24-,26-,27+,28-,30?/m1/s1/CRV:34-1,41+1 CPD-7866 cpd24931 MNXM32769 1-dotriacontanol 1-dotriacontanol C32H66O 466 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO QOEHNLSDMADWEF-UHFFFAOYSA-N 77414;78431 InChI=1S/C32H66O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33/h33H,2-32H2,1H3 CPD-7868 cpd24932 MNXM32770 1-eicosanol 1-eicosanol C20H42O 298 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCO BTFJIXJJCSYFAL-UHFFFAOYSA-N HMDB11619 5696426 75627 InChI=1S/C20H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h21H,2-20H2,1H3 CPD-7869 cpd24933 MNXM82720 1-octadecanol 1-octadecanol C18H38O 270 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCO GLDOVTGHNKAZLK-UHFFFAOYSA-N HMDB02350 32154 InChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3 CPD-7873 cpd24934 MNXM33010 1-tetracosanol 1-tetracosanol C24H50O 354 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCO TYWMIZZBOVGFOV-UHFFFAOYSA-N 77413 InChI=1S/C24H50O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25/h25H,2-24H2,1H3 CPD-7874 cpd24935 MNXM33011 1-tetradecanol 1-tetradecanol C14H30O 214 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCO HLZKNKRTKFSKGZ-UHFFFAOYSA-N HMDB11638 77417 InChI=1S/C14H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3 CPD-7875 cpd24936 MNXM33013 1-tetratriacontanol 1-tetratriacontanol C34H70O 494 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO OULAJFUGPPVRBK-UHFFFAOYSA-N HMDB33177 77415 InChI=1S/C34H70O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35/h35H,2-34H2,1H3 CPD-7876 cpd24937 MNXM17381 docosanal docosanal C22H44O 324 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCC=O ULCXRAFXRZTNRO-UHFFFAOYSA-N InChI=1S/C22H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h22H,2-21H2,1H3 CPD-7879 cpd24938 MNXM51572 dotriacontanal dotriacontanal C32H64O 464 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O NNZVKPZICXRDJI-UHFFFAOYSA-N 84950 InChI=1S/C32H64O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33/h32H,2-31H2,1H3 CPD-7881 cpd24939 MNXM51868 eicosanal eicosanal C20H40O 296 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCC=O FWBUWJHWAKTPHI-UHFFFAOYSA-N InChI=1S/C20H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h20H,2-19H2,1H3 CPD-7882 cpd24940 MNXM56322 hexacosanal hexacosanal C26H52O 380 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCC=O QAXXQMIHMLTJQI-UHFFFAOYSA-N HMDB29695 78439 InChI=1S/C26H52O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27/h26H,2-25H2,1H3 CPD-7883 cpd24941 MNXM65275 octacosanal octacosanal C28H56O 408 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O LVXORIXZNUNHGQ-UHFFFAOYSA-N HMDB29690 78441 InChI=1S/C28H56O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h28H,2-27H2,1H3 CPD-7884 cpd24942 MNXM83810 tetracosanal tetracosanal C24H48O 352 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCC=O HGINZVDZNQJVLQ-UHFFFAOYSA-N InChI=1S/C24H48O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25/h24H,2-23H2,1H3 CPD-7885 cpd24943 MNXM84048 tetratriacontanal tetratriacontanal C34H68O 492 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O ZSRZISBVEUGQRU-UHFFFAOYSA-N InChI=1S/C34H68O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35/h34H,2-33H2,1H3 CPD-7887 cpd24944 MNXM87693 triacontanal triacontanal C30H60O 436 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O CGNVIRPGBUXJES-UHFFFAOYSA-N HMDB32868 84946 InChI=1S/C30H60O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h30H,2-29H2,1H3 CPD-7888 cpd24945 MNXM35489 20-hexacosenal 20-hexacosenal C26H50O 378 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C/CCCCCCCCCCCCCCCCCCC=O PSCVTKNOUGTZPE-VOTSOKGWSA-N InChI=1S/C26H50O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27/h6-7,26H,2-5,8-25H2,1H3/b7-6+ CPD-7889 cpd24946 MNXM35532 21,24-triacontadienal 21,24-triacontadienal C30H56O 432 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CCCCCCCCCCCCCCCCCCCC/C=C/C/C=C/CCCCC XWAKUGQONMFUJB-AVQMFFATSA-N InChI=1S/C30H56O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h6-7,9-10,30H,2-5,8,11-29H2,1H3/b7-6+,10-9+ CPD-7890 cpd24947 MNXM35082 2-heneicosanone 2-heneicosanone C21H42O 310 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCC(=O)C VUVUIDMZOWHIIJ-UHFFFAOYSA-N InChI=1S/C21H42O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22/h3-20H2,1-2H3 CPD-7891 cpd24948 MNXM35083 2-hentriacontanone 2-hentriacontanone C31H62O 450 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C KTGKDWJBRNYLBP-UHFFFAOYSA-N InChI=1S/C31H62O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(2)32/h3-30H2,1-2H3 CPD-7892 cpd24949 MNXM35084 2-heptacosanone 2-heptacosanone C27H54O 394 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C MJEFMWGOVVCQIK-UHFFFAOYSA-N InChI=1S/C27H54O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(2)28/h3-26H2,1-2H3 CPD-7893 cpd24950 MNXM35085 2-heptadecanone 2-heptadecanone C17H34O 254 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)C TVTCXPXLRKTHAU-UHFFFAOYSA-N HMDB31040 InChI=1S/C17H34O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18/h3-16H2,1-2H3 CPD-7894 cpd24951 MNXM35350 2-nonacosanone 2-nonacosanone C29H58O 422 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C LSNQHUIPBPTUCQ-UHFFFAOYSA-N InChI=1S/C29H58O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(2)30/h3-28H2,1-2H3 CPD-7895 cpd24952 MNXM35351 2-nonadecanone 2-nonadecanone C19H38O 282 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)C IEDKVDCIEARIIU-UHFFFAOYSA-N HMDB61862 88668 InChI=1S/C19H38O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)20/h3-18H2,1-2H3 CPD-7896 cpd24953 MNXM35406 2-pentacosanone 2-pentacosanone C25H50O 366 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCC(=O)C CDTIEPBCRWXMBD-UHFFFAOYSA-N InChI=1S/C25H50O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(2)26/h3-24H2,1-2H3 CPD-7897 cpd24954 MNXM35407 2-pentadecanone 2-pentadecanone C15H30O 226 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC(=O)C CJPNOLIZCWDHJK-UHFFFAOYSA-N HMDB31081 89254 InChI=1S/C15H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h3-14H2,1-2H3 CPD-7898 cpd24955 MNXM35468 2-tricosanone 2-tricosanone C23H46O 338 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCC(=O)C HMGAHRPPRPQDAS-UHFFFAOYSA-N InChI=1S/C23H46O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(2)24/h3-22H2,1-2H3 CPD-7899 cpd24956 MNXM21755 sinapaldehyde glucoside sinapaldehyde glucoside C17H22O9 370 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OYTCTPHTVUEGCL-GCPOEHJPSA-N InChI=1S/C17H22O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-7,12-15,17,19-22H,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1 CPD-79 cpd24957 MNXM14357 2-tridecanone 2-tridecanone C13H26O 198 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCC(=O)C CYIFVRUOHKNECG-UHFFFAOYSA-N HMDB34148 77928 InChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3 CPD-7901 cpd24958 MNXM21765 siroheme amide siroheme amide C42H41FeN5O15 918 ModelSEED -6 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H]1C2=Cc3c(CC(=O)[O-])c(c4n3[Fe]35[N+]2=C([C@@]1(C)CC(=O)[O-])C=C1[N+]5=C(C=c2n3c(=C4)c(c2CC(=O)[O-])CCC(=O)[O-])[C@@]([C@@H]1CCC(=O)[O-])(C)CC(=O)N)CCC(=O)[O-] InChI=1S/C42H48N5O15.Fe/c1-41(17-33(43)48)23(5-9-36(53)54)29-14-30-24(6-10-37(55)56)42(2,18-40(61)62)32(47-30)15-27-20(4-8-35(51)52)21(11-38(57)58)26(45-27)13-25-19(3-7-34(49)50)22(12-39(59)60)28(44-25)16-31(41)46-29;/h13-16,23-24,27,29,47H,3-12,17-18H2,1-2H3,(H2,43,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q-3;+4/b26-13-,30-14-,31-16-,32-15-;/CRV:44-1,45-1,46-1; CPD-7903 cpd24959 MNXM35469 2-tritriacontanone 2-tritriacontanone C33H66O 478 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C NJPSQBXYMKTWBI-UHFFFAOYSA-N InChI=1S/C33H66O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(2)34/h3-32H2,1-2H3 CPD-7904 cpd24960 MNXM37457 4-heneicosene 4-heneicosene C21H42 294 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC/C=C/CCC OXMNNDGSBHLYIE-VQHVLOKHSA-N InChI=1S/C21H42/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h7,9H,3-6,8,10-21H2,1-2H3/b9-7+ CPD-7905 cpd24961 MNXM37458 4-hentriacontene 4-hentriacontene C31H62 434 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/CCC SQDCJZCRERDHLI-VQHVLOKHSA-N InChI=1S/C31H62/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h7,9H,3-6,8,10-31H2,1-2H3/b9-7+ CPD-7906 cpd24962 MNXM12942 siroamide siroamide C42H42N5O15 861 ModelSEED -5 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H]1/C/2=C/c3[nH]c(c(c3CC(=O)[O-])CCC(=O)[O-])/C=c/3\[nH]/c(=C\C4=N/C(=C\C(=N2)[C@@]1(C)CC(=O)[O-])/[C@@H](CCC(=O)[O-])[C@]4(C)CC(=O)N)/c(c3CCC(=O)[O-])CC(=O)[O-] PGNMIRINGBSZCH-KMUHVUDKSA-G InChI=1S/C42H47N5O15/c1-41(17-33(43)48)24(6-10-37(55)56)30-16-32-42(2,18-40(61)62)23(5-9-36(53)54)29(46-32)14-27-21(11-38(57)58)19(3-7-34(49)50)25(44-27)13-26-20(4-8-35(51)52)22(12-39(59)60)28(45-26)15-31(41)47-30/h13-16,22-24,46H,3-12,17-18H2,1-2H3,(H2,43,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-7/b25-13-,29-14-,31-15-,32-16-/t22?,23-,24-,41+,42+/m1/s1 CPD-7907 cpd24963 MNXM37459 4-heptacosene 4-heptacosene C27H54 378 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCC/C=C/CCC NHBKHTYIEKWPHC-VQHVLOKHSA-N InChI=1S/C27H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h7,9H,3-6,8,10-27H2,1-2H3/b9-7+ CPD-7908 cpd24964 MNXM37678 4-nonacosene 4-nonacosene C29H58 406 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCC/C=C/CCC XYQBXBMXPBVKSZ-VQHVLOKHSA-N InChI=1S/C29H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h7,9H,3-6,8,10-29H2,1-2H3/b9-7+ CPD-7909 cpd24965 MNXM37706 4-pentacosene 4-pentacosene C25H50 350 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCC/C=C/CCC GZFXNQWFSFSWMF-VQHVLOKHSA-N InChI=1S/C25H50/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h7,9H,3-6,8,10-25H2,1-2H3/b9-7+ CPD-7910 cpd24966 MNXM37741 4-tricosene 4-tricosene C23H46 322 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC/C=C/CCC JZESIUDLLVDDFR-VQHVLOKHSA-N InChI=1S/C23H46/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h7,9H,3-6,8,10-23H2,1-2H3/b9-7+ CPD-7911 cpd24967 MNXM38129 5-hexacosenal 5-hexacosenal C26H50O 378 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCC/C=C/CCCC=O ZSMIJNNCOXQNIR-QURGRASLSA-N InChI=1S/C26H50O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27/h21-22,26H,2-20,23-25H2,1H3/b22-21+ CPD-7912 cpd24968 MNXM38275 5-octacosenal 5-octacosenal C28H54O 406 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCC/C=C/CCCC=O CTMMTALUGHTGDP-WCWDXBQESA-N InChI=1S/C28H54O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h23-24,28H,2-22,25-27H2,1H3/b24-23+ CPD-7913 cpd24969 MNXM38304 5-triacontenal 5-triacontenal C30H58O 434 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCC/C=C/CCCC=O LEYKHODFWBTPSN-OCEACIFDSA-N InChI=1S/C30H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h25-26,30H,2-24,27-29H2,1H3/b26-25+ CPD-7914 cpd24970 MNXM38484 6,9-nonacosadiene 6,9-nonacosadiene C29H56 404 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCC/C=C/C/C=C/CCCCC MLGJAECFTZFKSQ-GRAPOSQESA-N InChI=1S/C29H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19H,3-10,12,14-16,18,20-29H2,1-2H3/b13-11+,19-17+ CPD-7915 cpd24971 MNXM38483 6,9-heptacosadiene 6,9-heptacosadiene C27H52 376 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCC/C=C/C/C=C/CCCCC MXYKTCVNLAEVMT-GRAPOSQESA-N InChI=1S/C27H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19H,3-10,12,14-16,18,20-27H2,1-2H3/b13-11+,19-17+ CPD-7916 cpd24972 MNXM38688 6-hentriacontene 6-hentriacontene C31H62 434 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCC/C=C/CCCCC JMKCWKMHDPYHQE-ACCUITESSA-N InChI=1S/C31H62/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13H,3-10,12,14-31H2,1-2H3/b13-11+ CPD-7917 cpd24973 MNXM38690 6-heptacosene 6-heptacosene C27H54 378 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCC/C=C/CCCCC GPUJFECDTCHKHN-ACCUITESSA-N InChI=1S/C27H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13H,3-10,12,14-27H2,1-2H3/b13-11+ CPD-7918 cpd24974 MNXM38892 6-nonacosene 6-nonacosene C29H58 406 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCC/C=C/CCCCC SMJMXXKSNDPQLQ-ACCUITESSA-N InChI=1S/C29H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13H,3-10,12,14-29H2,1-2H3/b13-11+ CPD-7919 cpd24975 MNXM38932 6-pentacosene 6-pentacosene C25H50 350 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC/C=C/CCCCC AEXGFEKDVWIAJU-ACCUITESSA-N InChI=1S/C25H50/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h11,13H,3-10,12,14-25H2,1-2H3/b13-11+ CPD-7920 cpd24976 MNXM39508 9,12-nonacosadiene 9,12-nonacosadiene C29H56 404 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC/C=C/C/C=C/CCCCCCCC QKIQKCIRLFFCGE-VQTMXSGGSA-N InChI=1S/C29H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,23,25H,3-16,18,20-22,24,26-29H2,1-2H3/b19-17+,25-23+ CPD-7921 cpd24977 MNXM39505 9,12-hentriacontadiene 9,12-hentriacontadiene C31H60 432 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC/C=C/C/C=C/CCCCCCCC CUXQCIHYTBJCLQ-VQTMXSGGSA-N InChI=1S/C31H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,23,25H,3-16,18,20-22,24,26-31H2,1-2H3/b19-17+,25-23+ CPD-7922 cpd24978 MNXM39506 9,12-heptacosadiene 9,12-heptacosadiene C27H52 376 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC/C=C/C/C=C/CCCCCCCC DJRKXPOZYXZULE-VQTMXSGGSA-N InChI=1S/C27H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,23,25H,3-16,18,20-22,24,26-27H2,1-2H3/b19-17+,25-23+ CPD-7928 cpd24979 MNXM39576 9-hentriacontene 9-hentriacontene C31H62 434 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCC/C=C/CCCCCCCC LYSGEHYFDZAOAX-HTXNQAPBSA-N InChI=1S/C31H62/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-31H2,1-2H3/b19-17+ CPD-7929 cpd24980 MNXM39578 9-heptacosene 9-heptacosene C27H54 378 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCC/C=C/CCCCCCCC WWHBGRQNRIORRZ-HTXNQAPBSA-N InChI=1S/C27H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-27H2,1-2H3/b19-17+ CPD-7930 cpd24981 MNXM39609 9-nonacosene 9-nonacosene C29H58 406 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCC/C=C/CCCCCCCC LPRICKRYSNFONS-HTXNQAPBSA-N InChI=1S/C29H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-29H2,1-2H3/b19-17+ CPD-7931 cpd24982 MNXM39622 9-pentacosene 9-pentacosene C25H50 350 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCC/C=C/CCCCCCCC YJTCMKZGFBOKQS-HTXNQAPBSA-N InChI=1S/C25H50/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-25H2,1-2H3/b19-17+ CPD-7932 cpd24983 MNXM173932 (9E)-tricos-9-ene (9E)-tricos-9-ene C23H46 322 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/CCCCCCCC IGOWHGRNPLFNDJ-HTXNQAPBSA-N InChI=1S/C23H46/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-23H2,1-2H3/b19-17+ CPD-7933 cpd24984 MNXM724796 heneicosane heneicosane C21H44 296 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCC FNAZRRHPUDJQCJ-UHFFFAOYSA-N HMDB61782 32931 InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3 CPD-7935 cpd24985 MNXM724799 heptacosane heptacosane C27H56 380 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCC BJQWYEJQWHSSCJ-UHFFFAOYSA-N 32941 InChI=1S/C27H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3 CPD-7939 cpd24986 MNXM725071 n-nonadecane n-nonadecane C19H40 268 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCC LQERIDTXQFOHKA-UHFFFAOYSA-N HMDB34289 32927 InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 CPD-7942 cpd24987 MNXM725162 n-pentacosane n-pentacosane C25H52 352 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCC YKNWIILGEFFOPE-UHFFFAOYSA-N 32938 InChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3 CPD-7944 cpd24988 MNXM14562 3-hydroxy-3'-4'-didehydro-beta,psi-caroten-4-one 3-hydroxy-3'-4'-didehydro-beta,psi-caroten-4-one C40H52O2 564 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)[CH](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C=C(/C=C\C=C(C)C)\C)\C JQSLJBXSPJMQQS-AYQHOUQYSA-N InChI=1S/C40H52O2/c1-30(2)17-13-20-33(5)23-15-25-34(6)24-14-21-31(3)18-11-12-19-32(4)22-16-26-35(7)27-28-37-36(8)39(42)38(41)29-40(37,9)10/h11-28,38,41H,29H2,1-10H3/b12-11+,20-13-,21-14+,22-16+,25-15+,28-27+,31-18+,32-19+,33-23+,34-24+,35-26+ CPD-7951 cpd24989 MNXM10209 4-ketotorulene 4-ketotorulene C40H52O 548 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C\C=C(C)C)\C)\C PQLCIULTTLEVLF-ZIDQOSOTSA-N InChI=1S/C40H52O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-38-37(8)39(41)29-30-40(38,9)10/h11-28H,29-30H2,1-10H3/b12-11+,20-13-,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+ CPD-7952 cpd24990 MNXM83652 4',5-dihydroxy-3,3',7,8-tetramethoxyflavone 4',5-dihydroxy-3,3',7,8-tetramethoxyflavone C19H18O8 374 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(ccc1O)c1oc2c(OC)c(OC)cc(c2c(=O)c1OC)O DGUWNYKZOJRCQQ-UHFFFAOYSA-N HMDB40991 InChI=1S/C19H18O8/c1-23-12-7-9(5-6-10(12)20)16-19(26-4)15(22)14-11(21)8-13(24-2)17(25-3)18(14)27-16/h5-8,20-21H,1-4H3 CPD-7954 cpd24991 MNXM491027 acetylajmaline acetylajmaline C22H29N2O3 368 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[C@H]1[C@H]2C[C@@H]3[NH+]([C@@H]1O)[C@@H]1[CH]2[C@H](OC(=O)C)[C@]2([C@H]3N(C)c3c2cccc3)C1 SRISWFJLVRCABV-MOCMLKAESA-O InChI=1S/C22H28N2O3/c1-4-12-13-9-16-19-22(14-7-5-6-8-15(14)23(19)3)10-17(24(16)21(12)26)18(13)20(22)27-11(2)25/h5-8,12-13,16-21,26H,4,9-10H2,1-3H3/p+1/t12-,13+,16-,17-,18?,19-,20+,21+,22+/m0/s1 cpd24992 MNXM36997 3R,3'R-astaxanthin 3R,3'R-astaxanthin C40H52O4 596 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)[C@@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)[C@@H](CC1(C)C)O)\C MQZIGYBFDRPAKN-OXBRSLPGSA-N InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m1/s1 CPD-7957 cpd24993 MNXM484607 3R,3'S-astaxanthin 3R,3'S-astaxanthin C40H52O4 596 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)[C@@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)O)\C MQZIGYBFDRPAKN-DOFNFVQSSA-N InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36?/m1/s1 CPD-7958 cpd24994 MNXM148201 delphinidin 3-O-glucosyl-5-O-caffeoylglucoside delphinidin 3-O-glucosyl-5-O-caffeoylglucoside C36H36O20 788 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](Oc2cc3c(cc(=O)cc3oc2c2cc(O)c(c(c2)O)O)O[CH]2O[C@H](COC(=O)/C=C/c3ccc(c(c3)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H36O20/c37-11-24-28(45)30(47)32(49)36(55-24)54-23-10-16-21(52-34(23)14-6-19(41)27(44)20(42)7-14)8-15(38)9-22(16)53-35-33(50)31(48)29(46)25(56-35)12-51-26(43)4-2-13-1-3-17(39)18(40)5-13/h1-10,24-25,28-33,35-37,45-50H,11-12H2,(H5-,38,39,40,41,42,43,44)/t24-,25-,28-,29-,30+,31+,32-,33-,35?,36?/m1/s1/CRV:38-1,52+1 CPD-7960 cpd24995 MNXM5119 delphinidin 3-O-glucosyl-5-O-caffeoylglucoside-3'-O-glucoside delphinidin 3-O-glucosyl-5-O-caffeoylglucoside-3'-O-glucoside C42H46O25 950 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc3c(cc(=O)cc3oc2c2cc(O)c(c(c2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(c(c3)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O BIBNUKILYWNEFA-XQCSBWSISA-N 80469 InChI=1S/C42H46O25/c43-11-25-30(51)33(54)36(57)41(65-25)63-23-7-15(6-20(48)29(23)50)39-24(64-42-37(58)34(55)31(52)26(12-44)66-42)10-17-21(61-39)8-16(45)9-22(17)62-40-38(59)35(56)32(53)27(67-40)13-60-28(49)4-2-14-1-3-18(46)19(47)5-14/h1-10,25-27,30-38,40-44,51-59H,11-13H2,(H4-,45,46,47,48,49,50)/t25-,26-,27-,30-,31-,32-,33+,34+,35+,36-,37-,38-,40-,41-,42-/m1/s1 C16354 CPD-7963 cpd24996 MNXM10828 bixin aldehyde bixin aldehyde C24H28O2 348 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=O)\C)\C)/C)/C IMKFJOUBSRCEPD-DBTAAFGWSA-N 133327 InChI=1S/C24H28O2/c1-21(13-7-15-23(3)17-9-19-25)11-5-6-12-22(2)14-8-16-24(4)18-10-20-26/h5-20H,1-4H3/b6-5+,13-7+,14-8+,17-9+,18-10+,21-11+,22-12+,23-15+,24-16+ CPD-7968 cpd24997 MNXM16371 bixin dimethyl ester bixin dimethyl ester C26H32O4 408 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C(=O)OC)\C)\C)/C)/C UNTSJRBZLAUZBX-VBBCTIIMSA-N HMDB39078 InChI=1S/C26H32O4/c1-21(13-9-15-23(3)17-19-25(27)29-5)11-7-8-12-22(2)14-10-16-24(4)18-20-26(28)30-6/h7-20H,1-6H3/b8-7+,13-9+,14-10+,19-17+,20-18+,21-11+,22-12+,23-15+,24-16+ CPD-7973 cpd24998 MNXM33058 10-hydroxynerol 10-hydroxynerol C10H18O2 170 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC/C=C(\CC/C=C(/CO)\C)/C PREUOUJFXMCMSJ-SCWCTGRGSA-N InChI=1S/C10H18O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,11-12H,3-4,7-8H2,1-2H3/b9-6-,10-5+ CPD-7979 cpd24999 MNXM56668 hotrienol hotrienol C10H16O 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC(C/C=C/C(=C)C)(O)C ZJIQIJIQBTVTDY-VOTSOKGWSA-N InChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h5-7,11H,1-2,8H2,3-4H3/b7-6+ CPD-7983 cpd25000 MNXM51298 metabisulfite metabisulfite O5S2 146 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]S(=O)S(=O)(=O)[O-] WBZKQQHYRPRKNJ-UHFFFAOYSA-L 29251;29252 InChI=1S/H2O5S2/c1-6(2)7(3,4)5/h(H,1,2)(H,3,4,5)/p-2 CPD-7987 cpd25001 MNXM51366 DFML DFML C7H15F2N2O2 196 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]CCCCC(C(=O)[O-])(C(F)F)[NH3+] WNICGTIQUHHISW-UHFFFAOYSA-O 74111 InChI=1S/C7H14F2N2O2/c8-5(9)7(11,6(12)13)3-1-2-4-10/h5H,1-4,10-11H2,(H,12,13)/p+1 CPD-7990 cpd25002 MNXM35315 2-methylvaleryl-CoA 2-methylvaleryl-CoA C27H42N7O17P3S 865 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCC[CH](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C LHPULTTWLKQXCY-SRNDPOTOSA-J InChI=1S/C27H46N7O17P3S/c1-5-6-15(2)26(39)55-10-9-29-17(35)7-8-30-24(38)21(37)27(3,4)12-48-54(45,46)51-53(43,44)47-11-16-20(50-52(40,41)42)19(36)25(49-16)34-14-33-18-22(28)31-13-32-23(18)34/h13-16,19-21,25,36-37H,5-12H2,1-4H3,(H,29,35)(H,30,38)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-4/t15?,16?,19-,20-,21?,25?/m1/s1 CPD-7991 cpd25003 MNXM56426 1,6-diaminohexane 1,6-diaminohexane C6H18N2 116 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [NH3+]CCCCCC[NH3+] NAQMVNRVTILPCV-UHFFFAOYSA-P 39618 InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2/p+2 CPD-7992 cpd25004 MNXM18803 kaempferol 7-O-glucoside kaempferol 7-O-glucoside C21H20O11 448 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O YPWHZCPMOQGCDQ-CXWQUDHASA-M InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/p-1/t13-,15-,17+,19-,21?/m1/s1 CPD-8007 cpd25005 MNXM21430 quercetin 3,5-O-diglucoside quercetin 3,5-O-diglucoside C27H29O17 626 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](Oc2c(oc3c(c2=O)c(cc(c3)[O-])O[CH]2O[C@H](CO)[CH]([C@@H]([CH]2O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O YOXWSUCVDVXAMX-LOZUMUMPSA-M InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-13-5-9(30)4-12-16(13)19(35)25(24(40-12)8-1-2-10(31)11(32)3-8)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/p-1/t14-,15-,17?,18-,20+,21+,22?,23-,26?,27?/m1/s1 CPD-8009 cpd25006 MNXM18801 kaempferol 3-O-rhamnoside-7-O-glucoside kaempferol 3-O-rhamnoside-7-O-glucoside C27H30O15 594 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O MBLYALXOUBKFNE-SNHGZWRKSA-M InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)42-25-19(33)16-13(30)6-12(39-27-23(37)21(35)18(32)15(8-28)41-27)7-14(16)40-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/p-1/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27?/m0/s1 CPD-8012 cpd25007 MNXM163891 quercetin 3-O-rhamnoside quercetin 3-O-rhamnoside C21H19O11 448 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)[O-])c1ccc(c(c1)O)O OXGUCUVFOIWWQJ-TUPRLDOISA-M InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/p-1/t7-,15-,17+,18+,21+/m0/s1 CPD-8013 cpd25008 MNXM21431 quercetin 3,7-O-diglucoside quercetin 3,7-O-diglucoside C27H30O17 626 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](Oc2cc(O)c3c(c2)oc(c(c3=O)O[CH]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O BNSCASRSSGJHQH-KBGHMCAJSA-M InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-9-4-12(32)16-13(5-9)41-24(8-1-2-10(30)11(31)3-8)25(19(16)35)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/p-1/t14-,15-,17-,18-,20+,21+,22-,23-,26?,27?/m1/s1 CPD-8033 cpd25009 MNXM107528 kaempferol 3,7-O-diglucoside kaempferol 3,7-O-diglucoside C27H30O16 610 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](Oc2cc(O)c3c(c2)oc(c(c3=O)O[CH]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O XFFQVRFGLSBFON-KBGHMCAJSA-M InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/p-1/t14-,15-,17-,18-,20+,21+,22-,23-,26?,27?/m1/s1 CPD-8034 cpd25010 MNXM45589 monothiocarbonate monothiocarbonate CHO2S 78 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=S)O WRWHFVRDUAQRIQ-UHFFFAOYSA-M 36958;36959 InChI=1S/CH2O2S/c2-1(3)4/h(H2,2,3,4)/p-1 CPD-8042 cpd25011 MNXM17987 O-alpha-D-galactopyranosyl-(1->2)-4-O-methyl-chiro-inositol O-alpha-D-galactopyranosyl-(1->2)-4-O-methyl-chiro-inositol C13H24O11 356 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H]([C@H]([C@@H]2O)OC)O)[C@@H]([C@H]([C@H]1O)O)O WFSVEMFCPALUBB-GDYURJOXSA-N HMDB39475 InChI=1S/C13H24O11/c1-22-11-7(18)6(17)8(19)12(10(11)21)24-13-9(20)5(16)4(15)3(2-14)23-13/h3-21H,2H2,1H3/t3-,4+,5+,6-,7+,8+,9-,10+,11-,12+,13-/m1/s1 CPD-8047 cpd25012 MNXM168720 O-alpha-D-galactopyranosyl-(1->2)-3-O-methyl-chiro-inositol O-alpha-D-galactopyranosyl-(1->2)-3-O-methyl-chiro-inositol C13H24O11 356 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H](O)[C@@H]([C@@H]([C@H]1O)O)O RSYNCMYDVZFZBP-KERYTHSYSA-N HMDB35321 InChI=1S/C13H24O11/c1-22-11-8(19)6(17)7(18)9(20)12(11)24-13-10(21)5(16)4(15)3(2-14)23-13/h3-21H,2H2,1H3/t3-,4+,5+,6+,7-,8-,9+,10-,11+,12+,13-/m1/s1 CPD-8048 cpd25013 MNXM16702 O-alpha-D-galactopyranosyl-(1->6)-O-alpha-D-galactopyranosyl-(1->2)-4-O-methyl-chiro-inositol O-alpha-D-galactopyranosyl-(1->6)-O-alpha-D-galactopyranosyl-(1->2)-4-O-methyl-chiro-inositol C19H34O16 518 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H]([C@H]([C@@H]3O)OC)O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O ATDWJHOSZLOQDJ-LMKXGGCJSA-N HMDB32777 InChI=1S/C19H34O16/c1-31-16-11(26)10(25)12(27)17(15(16)30)35-19-14(29)9(24)7(22)5(34-19)3-32-18-13(28)8(23)6(21)4(2-20)33-18/h4-30H,2-3H2,1H3/t4-,5-,6+,7+,8+,9+,10-,11+,12+,13-,14-,15+,16-,17+,18+,19-/m1/s1 CPD-8049 cpd25014 MNXM64332 neo-inositol neo-inositol C6H12O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@H]([C@H]1O)O)O CDAISMWEOUEBRE-DCLYFUHFSA-N 25492 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5-,6- CPD-8053 cpd25015 MNXM34119 1L-chiro-inositol 1L-chiro-inositol C6H12O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](O)[C@@H](O)[C@H]([C@@H]([C@H]1O)O)O CDAISMWEOUEBRE-SHFUYGGZSA-N 27374;19206;6254 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m1/s1 C06151 CPD-8055 cpd25016 MNXM7240 D-galactosylononitol D-galactosylononitol C13H24O11 356 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@H](O)[C@@H]([C@@H]([C@H]1O)O)O RSYNCMYDVZFZBP-NRORZAABSA-N InChI=1S/C13H24O11/c1-22-11-8(19)6(17)7(18)9(20)12(11)24-13-10(21)5(16)4(15)3(2-14)23-13/h3-21H,2H2,1H3/t3-,4+,5+,6+,7-,8-,9-,10-,11+,12+,13-/m1/s1 CPD-8058 cpd25017 MNXM52272 epi-inositol epi-inositol C6H12O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](O)[C@H](O)[C@@H]([C@@H]([C@H]1O)O)O CDAISMWEOUEBRE-NIPYSYMMSA-N HMDB06088;HMDB00160 23927 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6+ CPD-8059 cpd25018 MNXM47001 cis-inositol cis-inositol C6H12O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](O)[C@H](O)[C@@H]([C@@H]([C@@H]1O)O)O CDAISMWEOUEBRE-JMVOWJSSSA-N 23311 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2+,3-,4+,5-,6+ CPD-8060 cpd25019 MNXM40820 allo-inositol allo-inositol C6H12O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](O)[C@H](O)[C@@H]([C@H]([C@H]1O)O)O CDAISMWEOUEBRE-OQYPVSDDSA-N 22357 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5-,6+ CPD-8061 cpd25020 MNXM32939 1-O-methyl-muco-inositol 1-O-methyl-muco-inositol C7H14O6 194 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H]([C@H]1O)O)O DSCFFEYYQKSRSV-QJGAQZTCSA-N InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5-,6+,7+ CPD-8064 cpd25021 MNXM163831 kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside C27H29O16 610 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)[O-])c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O LKZDFKLGDGSGEO-WWXIKMEQSA-M InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/p-1/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m0/s1 CPD-8067 cpd25022 MNXM164857 kaempferol 3-O-beta-D-glucosyl-(1->2)-glucosyl-(1->2)-beta-D-glucoside kaempferol 3-O-beta-D-glucosyl-(1->2)-glucosyl-(1->2)-beta-D-glucoside C33H39O21 772 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)[O-])c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O)O MGAFCXOXRHSKIA-GLDNMAPXSA-M InChI=1S/C33H40O21/c34-7-15-19(40)23(44)26(47)31(49-15)53-29-24(45)20(41)17(9-36)51-33(29)54-30-25(46)21(42)16(8-35)50-32(30)52-28-22(43)18-13(39)5-12(38)6-14(18)48-27(28)10-1-3-11(37)4-2-10/h1-6,15-17,19-21,23-26,29-42,44-47H,7-9H2/p-1/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,29-,30-,31+,32+,33+/m0/s1 CPD-8068 cpd25023 MNXM168044 kaempferol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-glucosyl-(1->2)-beta-D-glucoside kaempferol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-glucosyl-(1->2)-beta-D-glucoside C42H45O23 918 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)CO)Oc2c(oc3c(c2=O)c(O)cc(c3)[O-])c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](COC(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O LFLDSGWMOQHQIG-QSNQBEPESA-M InChI=1S/C42H46O23/c43-13-23-29(51)34(56)39(41(60-23)63-37-31(53)27-21(48)11-20(47)12-22(27)59-36(37)17-4-8-19(46)9-5-17)65-42-38(33(55)28(50)24(14-44)61-42)64-40-35(57)32(54)30(52)25(62-40)15-58-26(49)10-3-16-1-6-18(45)7-2-16/h1-12,23-25,28-30,32-35,38-48,50-52,54-57H,13-15H2/p-1/b10-3+/t23-,24-,25-,28-,29-,30-,32+,33+,34+,35-,38-,39-,40+,41+,42+/m0/s1 CPD-8069 cpd25024 MNXM7974 1-(9Z,12Z-octadecadienoyl)-2-hexadecanoyl-3-O-beta-D-galactosyl-sn-glycerol 1-(9Z,12Z-octadecadienoyl)-2-hexadecanoyl-3-O-beta-D-galactosyl-sn-glycerol C43H78O10 754 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC QOCWWAJCODFCIV-OSTDEYQUSA-N InChI=1S/C43H78O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,36-37,40-44,47-49H,3-10,12,14-16,19-35H2,1-2H3/b13-11-,18-17-/t36-,37-,40+,41+,42-,43-/m1/s1 CPD-8073 cpd25025 MNXM9567 1-(9Z,12Z,15Z-octadecatrienoyl)-2-hexadecanoyl-3-O-beta-D-galactosyl-sn-glycerol 1-(9Z,12Z,15Z-octadecatrienoyl)-2-hexadecanoyl-3-O-beta-D-galactosyl-sn-glycerol C43H76O10 752 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC OYPVEICJGOKWFP-FAFOYRQUSA-N InChI=1S/C43H76O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,36-37,40-44,47-49H,3-4,6,8-10,12,14-16,19-35H2,1-2H3/b7-5-,13-11-,18-17-/t36-,37-,40+,41+,42-,43-/m1/s1 CPD-8074 cpd25026 MNXM327249 1-(9Z,12Z-octadecadienoyl)-2-(7Z-hexadecenoyl)-3-O-beta-D-galactosyl-sn-glycerol 1-(9Z,12Z-octadecadienoyl)-2-(7Z-hexadecenoyl)-3-O-beta-D-galactosyl-sn-glycerol C43H76O10 752 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCC/C=C/C/C=C\CCCCC HGHVCQZWRZWQKS-NKBBIVCSSA-N InChI=1S/C43H76O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-19,22,36-37,40-44,47-49H,3-10,12,14-16,20-21,23-35H2,1-2H3/b13-11-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1 cpd25027 MNXM7980 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z-hexadecenoyl)-3-O-beta-D-galactosyl-sn-glycerol 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z-hexadecenoyl)-3-O-beta-D-galactosyl-sn-glycerol C43H74O10 750 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC SYSPLJXKZRPIPM-LWNBRHQXSA-N InChI=1S/C43H74O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,22,36-37,40-44,47-49H,3-4,6,8-10,12,14-16,20-21,23-35H2,1-2H3/b7-5-,13-11-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1 CPD-8076 cpd25028 MNXM7972 1-(9Z-octadecenoyl)-2-(7Z,10Z-hexadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol 1-(9Z-octadecenoyl)-2-(7Z,10Z-hexadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol C43H76O10 752 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=C\C/C=C\CCCCC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O SFKZPPODZMCLPE-NHGAJDLWSA-N InChI=1S/C43H76O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h12,14,17-19,22,36-37,40-44,47-49H,3-11,13,15-16,20-21,23-35H2,1-2H3/b14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1 CPD-8077 cpd25029 MNXM7981 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z,10Z-hexadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z,10Z-hexadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol C43H72O10 748 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC WSMYBUVBFWDMEC-SBPCIGHSSA-N InChI=1S/C43H72O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,22,36-37,40-44,47-49H,3-4,6,8-10,15-16,20-21,23-35H2,1-2H3/b7-5-,13-11-,14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1 CPD-8078 cpd25030 MNXM9559 1-(9Z-octadecenoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol 1-(9Z-octadecenoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol C43H74O10 750 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O ULEDCQDCQAHGFD-LUKLOYDESA-N InChI=1S/C43H74O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,22,36-37,40-44,47-49H,3-5,7,9-11,13,15-16,20-21,23-35H2,1-2H3/b8-6-,14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1 CPD-8079 cpd25031 MNXM7976 1-(9Z,12Z-octadecadienoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol 1-(9Z,12Z-octadecadienoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol C43H72O10 748 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O DVRKGRMGQJLNPC-NIDYUPDJSA-N InChI=1S/C43H72O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,22,36-37,40-44,47-49H,3-5,7,9-10,15-16,20-21,23-35H2,1-2H3/b8-6-,13-11-,14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1 CPD-8080 cpd25032 MNXM174332 1,2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol 1,2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol C51H84O15 936 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C/C/C=C\CC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O KDYAPQVYJXUQNY-KEOSPFNWSA-N InChI=1S/C51H84O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5-8,11-14,17-20,39-41,44-52,55-60H,3-4,9-10,15-16,21-38H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51-/m1/s1 cpd25033 MNXM9563 1,2-(9Z,12Z-octadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol 1,2-(9Z,12Z-octadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol C51H88O15 940 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O MUUBILNSVLPLLL-MEZUJYBGSA-N InChI=1S/C51H88O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h11-14,17-20,39-41,44-52,55-60H,3-10,15-16,21-38H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51-/m1/s1 CPD-8082 cpd25034 MNXM9565 1-(9Z,12Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol 1-(9Z,12Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol C51H86O15 938 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O GKSHYDZIFVNLSS-IPDWFASDSA-N InChI=1S/C51H86O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h6,8,11-14,17-20,39-41,44-52,55-60H,3-5,7,9-10,15-16,21-38H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51-/m1/s1 CPD-8083 cpd25035 MNXM9571 1-18:3-2-18:2-digalactosyldiacylglycerol 1-18:3-2-18:2-digalactosyldiacylglycerol C51H86O15 938 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCC/C=C/C/C=C\C/C=C\CC OHMFSKZMPVONKQ-VFBKPQJESA-N InChI=1S/C51H86O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5,7,11-14,17-20,39-41,44-52,55-60H,3-4,6,8-10,15-16,21-38H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51-/m1/s1 CPD-8084 cpd25036 MNXM7975 1-(9Z,12Z-octadecadienoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) 1-(9Z,12Z-octadecadienoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) C40H74O10P 746 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(OC[C@H](CO)O)[O-])COC(=O)CCCCCCC/C=C\C/C=C\CCCCC IYKXCQWBMRYBPI-WLGRLVTESA-M HMDB10645 89351 InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,37-38,41-42H,3-10,12,14-16,19-36H2,1-2H3,(H,45,46)/p-1/b13-11-,18-17-/t37-,38+/m0/s1 CPD-8086 cpd25037 MNXM9568 1-(9Z,12Z,15Z-octadecatrienoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) 1-(9Z,12Z,15Z-octadecatrienoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) C40H72O10P 744 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(OC[C@H](CO)O)[O-])COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC LZCSTAJDQULBAS-IRRZYVGDSA-M HMDB10675 InChI=1S/C40H73O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,37-38,41-42H,3-4,6,8-10,12,14-16,19-36H2,1-2H3,(H,45,46)/p-1/b7-5-,13-11-,18-17-/t37-,38?/m0/s1 CPD-8087 cpd25038 MNXM338650 1-18:2-2-18:1-phosphatidylcholine 1-18:2-2-18:1-phosphatidylcholine C44H82NO8P 783 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,42H,6-13,15,17-19,24-41H2,1-5H3/b16-14-,22-20-,23-21-/CRV:45+1,48-1 cpd25039 MNXM338654 1-18:3-2-18:1-phosphatidylcholine 1-18:3-2-18:1-phosphatidylcholine C44H80NO8P 781 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,42H,6-7,9,11-13,15,17-19,24-41H2,1-5H3/b10-8-,16-14-,22-20-,23-21-/CRV:45+1,48-1 cpd25040 MNXM338655 1-18:3-2-18:2-phosphatidylcholine 1-18:3-2-18:2-phosphatidylcholine C44H78NO8P 779 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,42H,6-7,9,11-13,18-19,24-41H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,23-21-/CRV:45+1,48-1 cpd25041 MNXM7973 1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine 1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine C44H82NO8P 783 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCC[N+](C)(C)C)[O-] GDWULUGDXGHJIJ-VJHNMZKJSA-N HMDB08105 74670 InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,42H,6-14,16,18-19,24-41H2,1-5H3/b17-15-,22-20-,23-21-/t42-/m1/s1 CPD-8091 cpd25042 MNXM9560 1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine 1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine C44H80NO8P 781 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OCC[N+](C)(C)C)[O-] FVQGNFUBHWGFCY-HJOYQDMMSA-N HMDB08107 86133 InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-23,42H,6-8,10,12-14,16,18-19,24-41H2,1-5H3/b11-9-,17-15-,22-20-,23-21-/t42-/m1/s1 CPD-8092 cpd25043 MNXM7978 1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine 1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine C44H78NO8P 779 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OCC[N+](C)(C)C)[O-] HZGAVPNEGHQJID-UNBCHYIMSA-N HMDB08141 89577 InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-23,42H,6-8,10,12-13,18-19,24-41H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,23-21-/t42-/m1/s1 CPD-8093 cpd25044 MNXM165282 3-(2-propenoic acid)-o-benzoquinone 3-(2-propenoic acid)-o-benzoquinone C9H5O4 178 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C=C\C1=CC(=O)C(=O)C=C1 QPYQKHOKNCVKGE-RQOWECAXSA-M InChI=1S/C9H6O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/p-1/b4-2- CPD-8094 cpd25045 MNXM482611 3-(2-propenoic acid)-4,6-hydroxy cyclohexa-2,5-dienone 3-(2-propenoic acid)-4,6-hydroxy cyclohexa-2,5-dienone C9H7O5 196 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C=C\C1=CC(=O)C(=O)C[CH]1O ZDUUJTSRZWILGW-UPHRSURJSA-M 133314 InChI=1S/C9H8O5/c10-6-4-8(12)7(11)3-5(6)1-2-9(13)14/h1-4,6,10,12H,(H,13,14)/p-1/b2-1- cpd25046 MNXM481963 3,4,6-trihydroxy-cis-cinnamate 3,4,6-trihydroxy-cis-cinnamate C9H7O5 196 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C=C\c1cc(O)c(cc1O)O GUOJZFSYQUIYCN-UPHRSURJSA-M InChI=1S/C9H8O5/c10-6-4-8(12)7(11)3-5(6)1-2-9(13)14/h1-4,10-12H,(H,13,14)/p-1/b2-1- cpd25047 MNXM5677 (2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid (2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid C9H7O4 180 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C=C\c1ccc(c(c1)O)O QAIPRVGONGVQAS-RQOWECAXSA-M HMDB01964 17395;13929;19880;19881;22979;3292;36089;58129 InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1/b4-2- CPD-8098 cpd25048 MNXM16830 coniferaldehyde glucoside coniferaldehyde glucoside C16H20O8 340 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C=C/c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O PJFKUPRDDXTASO-FAOXUISGSA-N InChI=1S/C16H20O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-7,12-16,18-21H,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1 CPD-81 cpd25049 MNXM8573 eicosatetraenoate eicosatetraenoate C20H31O2 304 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)[O-] HQPCSDADVLFHHO-LTKCOYKYSA-M HMDB02177 71488;71563 InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,13-12- CPD-8121 cpd25050 MNXM570908 MoOS(OH)Dtpp-mP MoOS(OH)Dtpp-mP C10H10MoN5O7PS3 539 ModelSEED -2 1 0 null 0 10000000 10000000 null null null Nc1nc2N[C@@H]3O[C@H](COP(=O)([O-])[O-])C4=C([C@@H]3Nc2c(=O)[nH]1)S[Mo](=O)(=S)S4 DGWROKACVVSIEY-JSUDGWJLSA-N InChI=1S/C10H14N5O6PS2.Mo.H2O.H2S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;2*1H2/q;+2;;/t2-,3+,9-;;;/m1.../s1 cpd25051 MNXM32892 1-nitropropane 1-nitropropane C3H7NO2 89 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCN(=O)=O JSZOAYXJRCEYSX-UHFFFAOYSA-N 76261 InChI=1S/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3 CPD-8127 cpd25052 MNXM36670 3-nitro-2-pentanol 3-nitro-2-pentanol C5H11NO3 133 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH](N(=O)=O)[CH](O)C InChI=1S/C5H11NO3/c1-3-5(4(2)7)6(8)9/h4-5,7H,3H2,1-2H3/CRV:6.5 CPD-8128 cpd25053 MNXM87071 thiophenol thiophenol C6H5S 110 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [S-]c1ccccc1 RMVRSNDYEFQCLF-UHFFFAOYSA-M HMDB33746 48498 InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H/p-1 CPD-8132 cpd25054 MNXM170104 (24S)-methylcholest-5-en-3beta-ol (24S)-methylcholest-5-en-3beta-ol C28H48O 400 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@@H](C(C)C)C)C)C)C1)C SGNBVLSWZMBQTH-GSQJTNLTSA-N InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20+,22-,23-,24?,25?,26-,27-,28+/m0/s1 cpd25055 MNXM10832 crinosterol crinosterol C28H46O 398 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@H](C(C)C)C)C)C)C1)C OILXMJHPFNGGTO-ZAUYPBDWSA-N HMDB11181 3168 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1 C08813 CPD-4161;CPD-8135 cpd25056 MNXM507330 cyclohexane, nitro- cyclohexane, nitro- C6H11NO2 129 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)C1CCCCC1 InChI=1S/C6H11NO2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2/CRV:7.5 cpd25057 MNXM57801 1-nitropentane 1-nitropentane C5H11NO2 117 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCN(=O)=O OWFXIOWLTKNBAP-UHFFFAOYSA-N HMDB01382;HMDB15550 2691;55344 InChI=1S/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3 C07457 CPD-8140 cpd25058 MNXM14999 6-O-beta-D-glucosyl-6-hydroxyflavone 6-O-beta-D-glucosyl-6-hydroxyflavone C21H20O8 400 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2ccc3c(c2)c(=O)cc(o3)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O IGLUETUHJXMGBD-YMQHIKHWSA-N InChI=1S/C21H20O8/c22-10-17-18(24)19(25)20(26)21(29-17)27-12-6-7-15-13(8-12)14(23)9-16(28-15)11-4-2-1-3-5-11/h1-9,17-22,24-26H,10H2/t17-,18-,19+,20-,21-/m1/s1 CPD-8143 cpd25059 MNXM10430 7-O-beta-D-glucosyl-7-hydroxyflavone 7-O-beta-D-glucosyl-7-hydroxyflavone C21H20O8 400 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(cc3=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O RZLRADQNIZRGRA-YMQHIKHWSA-N InChI=1S/C21H20O8/c22-10-17-18(24)19(25)20(26)21(29-17)27-12-6-7-13-14(23)9-15(28-16(13)8-12)11-4-2-1-3-5-11/h1-9,17-22,24-26H,10H2/t17-,18-,19+,20-,21-/m1/s1 CPD-8144 cpd25060 MNXM32888 1-nitrobutane 1-nitrobutane C4H9NO2 103 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCN(=O)=O InChI=1S/C4H9NO2/c1-2-3-4-5(6)7/h2-4H2,1H3/CRV:5.5 CPD-8145 cpd25061 MNXM32890 1-nitrohexane 1-nitrohexane C6H13NO2 131 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCN(=O)=O FEYJIFXFOHFGCC-UHFFFAOYSA-N HMDB13812 89185 InChI=1S/C6H13NO2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3 CPD-8146 cpd25062 MNXM507359 cyclopentane, nitro- cyclopentane, nitro- C5H9NO2 115 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)C1CCCC1 InChI=1S/C5H9NO2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2/CRV:6.5 cpd25063 MNXM35344 2-nitroethanol 2-nitroethanol C2H5NO3 91 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCCN(=O)=O InChI=1S/C2H4NO3/c4-2-1-3(5)6/h1,4H,2H2/q-1/CRV:1-1,3.5 CPD-8149 cpd25064 MNXM35336 2-nitro-1-propanol 2-nitro-1-propanol C3H7NO3 105 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH](N(=O)=O)C InChI=1S/C3H7NO3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3/CRV:4.5 CPD-8150 cpd25065 MNXM36669 3-nitro-2-butanol 3-nitro-2-butanol C4H9NO3 119 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH](N(=O)=O)[CH](O)C InChI=1S/C4H9NO3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3/CRV:5.5 CPD-8151 cpd25066 MNXM15041 7-hydroxyflavone 7-O-(6-malonyl-beta-D-glucoside) 7-hydroxyflavone 7-O-(6-malonyl-beta-D-glucoside) C24H21O11 486 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC(=O)OC[C@H]1O[CH](Oc2ccc3c(c2)oc(cc3=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O LIODKELLAQLGKG-KNVXYYRZSA-M InChI=1S/C24H22O11/c25-15-9-16(12-4-2-1-3-5-12)34-17-8-13(6-7-14(15)17)33-24-23(31)22(30)21(29)18(35-24)11-32-20(28)10-19(26)27/h1-9,18,21-24,29-31H,10-11H2,(H,26,27)/p-1/t18-,21-,22+,23-,24?/m1/s1 CPD-8153 cpd25067 MNXM338640 1-16:0-2-18:2-phosphatidylcholine 1-16:0-2-18:2-phosphatidylcholine C42H80NO8P 757 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCC[N+](C)(C)C)[O-] InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/b16-14-,21-20-/CRV:43+1,46-1 cpd25068 MNXM338641 1-16:0-2-18:3-phosphatidylcholine 1-16:0-2-18:3-phosphatidylcholine C42H78NO8P 755 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OCC[N+](C)(C)C)[O-] InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,40H,6-7,9,11-13,15,17-19,22-39H2,1-5H3/b10-8-,16-14-,21-20-/CRV:43+1,46-1 cpd25069 MNXM13871 1-18:1-2-16:0-digalactosyldiacylglycerol 1-18:1-2-16:0-digalactosyldiacylglycerol C49H90O15 918 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCC/C=C\CCCCCCCC URPVRQMPLAUDPR-KTIOJHCCSA-N InChI=1S/C49H90O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h17-18,37-39,42-50,53-58H,3-16,19-36H2,1-2H3/b18-17-/t37-,38-,39-,42+,43+,44+,45+,46-,47-,48-,49-/m1/s1 CPD-8160 cpd25070 MNXM9562 1-18:2-2-16:0-digalactosyldiacylglycerol 1-18:2-2-16:0-digalactosyldiacylglycerol C49H88O15 916 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC UZXCPFISFMJPAV-GNSPKCTRSA-N InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h11,13,17-18,37-39,42-50,53-58H,3-10,12,14-16,19-36H2,1-2H3/b13-11-,18-17-/t37-,38-,39-,42+,43+,44+,45+,46-,47-,48-,49-/m1/s1 CPD-8161 cpd25071 MNXM13873 1-18:3-2-16:0-digalactosyldiacylglycerol 1-18:3-2-16:0-digalactosyldiacylglycerol C49H86O15 914 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC IJEZFJFCQWYKEM-HZDSJJKASA-N InChI=1S/C49H86O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h5,7,11,13,17-18,37-39,42-50,53-58H,3-4,6,8-10,12,14-16,19-36H2,1-2H3/b7-5-,13-11-,18-17-/t37-,38-,39-,42+,43+,44+,45+,46-,47-,48-,49-/m1/s1 CPD-8162 cpd25072 MNXM13868 1-16:0-2-18:2-digalactosyldiacylglycerol 1-16:0-2-18:2-digalactosyldiacylglycerol C49H88O15 916 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O QZXMUPATKGLZAP-GNSPKCTRSA-N InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h11,13,17-18,37-39,42-50,53-58H,3-10,12,14-16,19-36H2,1-2H3/b13-11-,18-17-/t37-,38-,39-,42+,43+,44+,45+,46-,47-,48-,49-/m1/s1 CPD-8163 cpd25073 MNXM13869 1-16:0-2-18:3-digalactosyldiacylglycerol 1-16:0-2-18:3-digalactosyldiacylglycerol C49H86O15 914 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O WVWINZZVFAFVMJ-HZDSJJKASA-N InChI=1S/C49H86O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h5,7,11,13,17-18,37-39,42-50,53-58H,3-4,6,8-10,12,14-16,19-36H2,1-2H3/b7-5-,13-11-,18-17-/t37-,38-,39-,42+,43+,44+,45+,46-,47-,48-,49-/m1/s1 CPD-8164 cpd25074 MNXM9564 1,2-(9Z,12Z-octadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol 1,2-(9Z,12Z-octadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol C45H78O11 794 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O BROOMPUVDPTGEG-RHNBIRJRSA-N 90506 InChI=1S/C45H78O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,38-39,42-46,49-51H,3-10,15-16,21-37H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1 CPD-8165 cpd25075 MNXM327596 1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol 1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol C45H76O11 792 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C/C/C=C\C/C=C\CC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O DRLQFBRXASRGDP-WWEGJJHISA-N InChI=1S/C45H76O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,38-39,42-46,49-51H,3-5,7,9-10,15-16,21-37H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1 cpd25076 MNXM9572 1-18:3-2-18:2-monogalactosyldiacylglycerol 1-18:3-2-18:2-monogalactosyldiacylglycerol C45H76O11 792 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC YNSRHGCGBFCDGK-ROUQBACDSA-N InChI=1S/C45H76O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,38-39,42-46,49-51H,3-4,6,8-10,15-16,21-37H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1 CPD-8167 cpd25077 MNXM9574 1,2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol 1,2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol C45H74O11 790 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O QUZHZFAQJATMCA-QAZQWDDOSA-N InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1 CPD-8168 cpd25078 MNXM22523 delta5-eicosenoyl-CoA delta5-eicosenoyl-CoA C41H68N7O17P3S 1059 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC/C=C\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O BSDNSNWHAZZYHM-KMYHARBQSA-J 85268;85560 InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h17-18,28-30,34-36,40,51-52H,4-16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b18-17-/t30-,34-,35-,36+,40-/m1/s1 C20947 CPD-8171 cpd25079 MNXM78357 protochlorophyll a protochlorophyll a C55H73N4O5 868 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COC(=O)C1=C2C3=N/C(=C\C4=C(C)/C(=C\C)/C(=N4)/C=c/4\[nH+]/c(=C\c5[nH]c2c(C1=O)c5C)/c(CC)c4C)/C(=C3CCC(=O)OC/C=C(/CCC[CH](CCC[CH](CCCC(C)C)C)C)\C)C WNFYKCCPDMVWRU-PTNBIZNXSA-N InChI=1S/C55H72N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,51,58,61H,1,14-25,27H2,2-12H3/b34-26+,44-28-,46-29-,47-30-,52-50- CPD-8177 cpd25080 MNXM75043 pheophytin b pheophytin b C55H73N4O6 884 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COC(=O)C1=C2c3c(C1=O)c(c([nH]3)/C=c/1\[nH]/c(=C\c3[nH]c(/C=C/4\[NH+]=C2[C@@H](CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)[C@@H]4C)c(C)c3C=C)/c(c1CC)C=O)C ALQSHHWTWGDYQV-VOYZRWIFSA-N 38256 InChI=1S/C55H71N4O6/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40,56,59H,1,13-24,26H2,2-11H3/q-1/b34-25+,42-27-,43-27-,44-28-,45-29-,46-28-,47-29-,52-50-/t32-,33-,36+,40+/m1/s1 CPD-8178 cpd25081 MNXM11416 DNA with lesion DNA with lesion null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-8180 cpd25082 MNXM17348 DNA with lesion resolved through Rec-mediated pathway DNA with lesion resolved through Rec-mediated pathway null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-8181 cpd25083 MNXM491954 beta-D-glucosylpoly (ribotol phosphate) beta-D-glucosylpoly (ribotol phosphate) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]([CH]([CH](COP(=O)(O[CH]([CH]([CH]([CH](O[CH]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)COP(=O)(O[CH]([CH]([CH]([CH](COP(=O)(O*)[O-])O)O)O)O)[O-])O)O)O)[O-])O)O)O cpd25084 MNXM16897 CPD-8190 CPD-8190 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(OC[C@H](OC(=O)CCCCCCCCC(=C)*)COC(=O)*)[O-] CPD-8190 cpd25085 MNXM92154 bis-D-fructos 2',1:2,1'-dianhydride bis-D-fructos 2',1:2,1'-dianhydride C12H20O10 324 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@]2([C@H]([C@@H]1O)O)CO[C@]1(CO2)O[C@@H]([C@H]([C@@H]1O)O)CO DKOQIDXJOZQKIG-TWOHWVPZSA-N InChI=1S/C12H20O10/c13-1-5-7(15)9(17)11(21-5)3-20-12(4-19-11)10(18)8(16)6(2-14)22-12/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1 CPD-8197 cpd25086 MNXM15405 a mismatched DNA base pair a mismatched DNA base pair null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-8199 cpd25087 MNXM17284 dihydroconiferyl alcohol glucoside dihydroconiferyl alcohol glucoside C16H24O8 344 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCCCc1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O QFYFLJZBZITPGX-IBEHDNSVSA-N 85156 InChI=1S/C16H24O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h4-5,7,12-21H,2-3,6,8H2,1H3/t12-,13-,14+,15-,16-/m1/s1 CPD-82 cpd25088 MNXM15417 a properly matched DNA base pair a properly matched DNA base pair null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-8200 cpd25089 MNXM11188 CPD-8202 CPD-8202 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[C@H](C(=O)*)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O CPD-8202 cpd25090 MNXM173941 18:2delta9cis,12trans 18:2delta9cis,12trans C18H31O2 280 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCC/C=C/C/C=C\CCCCCCCC(=O)[O-] OYHQOLUKZRVURQ-KQHSAVHASA-M 86141 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b7-6+,10-9- CPD-8203 cpd25091 MNXM39483 9-hydroxy-18:2delta10trans,12trans 9-hydroxy-18:2delta10trans,12trans C18H31O3 296 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCC/C=C/C=C/[CH](CCCCCCCC(=O)[O-])O NPDSHTNEKLQQIJ-ZJHFMPGASA-M HMDB04670;HMDB10223;HMDB62652 133820;34496;68946;72651;77852 InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b8-6-,14-11+ C14767 CPD-13649;CPD-8204 cpd25092 MNXM588851 PDTC PDTC C7H3NO2S2 199 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC(=S)c1cccc(n1)C(=S)O SSRIAMRLMUFTNV-UHFFFAOYSA-M InChI=1S/C7H5NO2S2/c9-6(11)4-2-1-3-5(8-4)7(10)12/h1-3H,(H,9,11)(H,10,12)/p-1 cpd25093 MNXM507234 Cu:PDTC Cu:PDTC C7H4ClCuNO2S2 299 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1S[Cu]2(N3[CH]1C=CC=C3C(=O)S2)Cl InChI=1S/C7H6NO2S2.ClH.Cu/c9-6(11)4-2-1-3-5(8-4)7(10)12;;/h1-4H,(H,9,11)(H,10,12);1H;/q-1;;+4/CRV:8-1;; cpd25094 MNXM11208 Cu:pyrimidine-2,6-bis(thiocarboxylate) radical Cu:pyrimidine-2,6-bis(thiocarboxylate) radical C7H4Cl2CuNO2S2 335 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=S)C1=C[CH]C=C2N1[Cu](Cl)(Cl)SC2=O InChI=1S/C7H6NO2S2.Cl2H2.Cu/c9-6(11)4-2-1-3-5(8-4)7(10)12;;;/h1-4H,(H,9,11)(H,10,12);2*1H;/q-1;;;+4/CRV:8-1;;; CPD-8209 cpd25095 MNXM13158 trichloromethylthioester of Cu:pyrimidine-2,6-bis(thiocarboxylate) trichloromethylthioester of Cu:pyrimidine-2,6-bis(thiocarboxylate) C8H4Cl5CuNO2S2 451 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C([CH]1C=CC=C2N1[Cu](Cl)(Cl)SC2=O)SC(Cl)(Cl)Cl InChI=1S/C8H6Cl3NO2S2.Cl2H2.Cu/c9-8(10,11)16-7(14)5-3-1-2-4(12-5)6(13)15;;;/h1-3,5,16H,(H,13,15);2*1H;/q-2;;;+4/CRV:12-1,16-1;;; CPD-8210 cpd25096 MNXM9171 trichloromethanethiol trichloromethanethiol CHCl3S 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null SC(Cl)(Cl)Cl ILSVYQNRDXIWLK-UHFFFAOYSA-N InChI=1S/CHCl3S/c2-1(3,4)5/h5H CPD-8211 cpd25097 MNXM11209 Cu:pyrimidine-2-thiocarboxylate, 6-carboxylate Cu:pyrimidine-2-thiocarboxylate, 6-carboxylate C7H4ClCuNO3S 283 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1O[Cu]2(N3[CH]1C=CC=C3C(=O)S2)Cl InChI=1S/C7H6NO3S.ClH.Cu/c9-6(10)4-2-1-3-5(8-4)7(11)12;;/h1-4H,(H,9,10)(H,11,12);1H;/q-1;;+4/CRV:8-1;; CPD-8212 cpd25098 MNXM9153 carbon chlorosulfide carbon chlorosulfide CCl2S 114 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC(=S)Cl ZWZVWGITAAIFPS-UHFFFAOYSA-N 29366 InChI=1S/CCl2S/c2-1(3)4 CPD-8213 cpd25099 MNXM87836 trichloromethyl radical trichloromethyl radical CHCl3 118 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cl[C](Cl)Cl ZBZJXHCVGLJWFG-UHFFFAOYSA-N 76433 30737 InChI=1S/CCl3/c2-1(3)4 CPD-8214 cpd25100 MNXM53905 dichlorodifluoromethane dichlorodifluoromethane CCl2F2 120 ModelSEED 0 1 0 null 0 10000000 10000000 null null null FC(Cl)(Cl)F PXBRQCKWGAHEHS-UHFFFAOYSA-N HMDB29570 InChI=1S/CCl2F2/c2-1(3,4)5 CPD-8223 cpd25101 MNXM87833 algofrene type 1 algofrene type 1 CCl3F 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null FC(Cl)(Cl)Cl CYRMSUTZVYGINF-UHFFFAOYSA-N 48236 InChI=1S/CCl3F/c2-1(3,4)5 CPD-8224 cpd25102 MNXM50520 dichlorocarbene dichlorocarbene CCl2 82 ModelSEED -2 1 0 null 0 10000000 10000000 null null null Cl[C]Cl PFBUKDPBVNJDEW-UHFFFAOYSA-N 51370 InChI=1S/CCl2/c2-1-3 CPD-8225 cpd25103 MNXM51767 ebelactone B ebelactone B C21H36O4 352 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@H]([C@H]([C@@H](C(=O)[C@@H](/C=C(/C[C@@H]([C@@H]1OC(=O)[C@H]1CC)C)\C)C)C)O)C UNBMQQNYLCPCHS-VYNDPHDASA-N InChI=1S/C21H36O4/c1-8-13(4)18(22)16(7)19(23)14(5)10-12(3)11-15(6)20-17(9-2)21(24)25-20/h10,13-18,20,22H,8-9,11H2,1-7H3/b12-10+/t13-,14-,15+,16+,17+,18-,20+/m1/s1 CPD-8226 cpd25104 MNXM16502 calendate calendate C18H29O2 278 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C=C\C=C\CCCCCCC(=O)[O-] DQGMPXYVZZCNDQ-KBPWROHVSA-M HMDB30962 86148 InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-11H,2-5,12-17H2,1H3,(H,19,20)/p-1/b7-6-,9-8+,11-10+ CPD-8228 cpd25105 MNXM5346 (+)-thujopsene (+)-thujopsene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CC[C@@]2([C@]3([C@@H]1C3)C(C)(C)CCC2)C WXQGPFZDVCRBME-BPLDGKMQSA-N 61737 InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14-,15-/m1/s1 C20724 CPD-8236 cpd25106 MNXM18745 isobazzanene isobazzanene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CCC(CC1)(C)C1=CCCC1(C)C WUOZOSFJWTXTKG-UHFFFAOYSA-N InChI=1S/C15H24/c1-12-7-10-15(4,11-8-12)13-6-5-9-14(13,2)3/h6-7H,5,8-11H2,1-4H3 CPD-8237 cpd25107 MNXM13430 (+)-beta-barbatene (+)-beta-barbatene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C1CCC2(C[CH]1C1(C)CCCC21C)C RTONMYLSQISFQA-UHFFFAOYSA-N InChI=1S/C15H24/c1-11-6-9-13(2)10-12(11)14(3)7-5-8-15(13,14)4/h12H,1,5-10H2,2-4H3 CPD-8238 cpd25108 MNXM22501 beta-acoradiene beta-acoradiene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CCC2(CC1)[C@H](C)CC[CH]2C(=C)C DVBSKQAFCDJNSL-WLYUNCDWSA-N InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13-14H,1,5-6,8-10H2,2-4H3/t13-,14?,15?/m1/s1 CPD-8240 cpd25109 MNXM13444 (-)-cuparene (-)-cuparene C15H22 202 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1ccc(cc1)[C@@]1(C)CCCC1(C)C SLKPBCXNFNIJSV-OAHLLOKOSA-N InChI=1S/C15H22/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6-9H,5,10-11H2,1-4H3/t15-/m1/s1 CPD-8244 cpd25110 MNXM22521 delta-cuprenene delta-cuprenene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C1CC[CH](C=C1)C1(C)CCCC1(C)C QPXHUMFBJLASJO-UHFFFAOYSA-N InChI=1S/C15H24/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6,8,13H,1,5,7,9-11H2,2-4H3 CPD-8248 cpd25111 MNXM11545 2-O-alpha-D-galactopyranosyl-D-chiro-inositol 2-O-alpha-D-galactopyranosyl-D-chiro-inositol C12H22O11 342 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O VCWMRQDBPZKXKG-ADKCXELFSA-N 133330 InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7-,8+,9+,10-,11-,12-/m1/s1 CPD-8253 cpd25112 MNXM11546 O-alpha-D-galactopyranosyl-(1->6)-O-alpha-D-galactopyranosyl-(1->2)-1D-chiro-inositol O-alpha-D-galactopyranosyl-(1->6)-O-alpha-D-galactopyranosyl-(1->2)-1D-chiro-inositol C18H32O16 504 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O MWNCPUNLDATDBW-AKBNUTDMSA-N HMDB35322 InChI=1S/C18H32O16/c19-1-3-5(20)7(22)14(29)17(32-3)31-2-4-6(21)8(23)15(30)18(33-4)34-16-12(27)10(25)9(24)11(26)13(16)28/h3-30H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11-,12+,13+,14-,15-,16-,17+,18-/m1/s1 CPD-8254 cpd25113 MNXM17618 fagopyritol B3 fagopyritol B3 C24H42O21 666 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@H]([C@H]([C@@H]4O)O)O)[C@@H]([C@H]([C@H]3O)O)O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O XCUQINBMYSWRHJ-DLRKVQIZSA-N HMDB35323 InChI=1S/C24H42O21/c25-1-4-7(26)10(29)18(37)22(42-4)40-2-5-8(27)11(30)19(38)23(43-5)41-3-6-9(28)12(31)20(39)24(44-6)45-21-16(35)14(33)13(32)15(34)17(21)36/h4-39H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12+,13-,14-,15-,16+,17+,18-,19-,20-,21-,22+,23+,24-/m1/s1 CPD-8255 cpd25114 MNXM11544 O-alpha-D-galactopyranosyl-(1->6)-O-alpha-D-galactopyranosyl-(1->3)-1D-chiro-inositol O-alpha-D-galactopyranosyl-(1->6)-O-alpha-D-galactopyranosyl-(1->3)-1D-chiro-inositol C18H32O16 504 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O MWNCPUNLDATDBW-LYHZXLDYSA-N HMDB40181 InChI=1S/C18H32O16/c19-1-3-5(20)7(22)14(29)17(32-3)31-2-4-6(21)8(23)15(30)18(33-4)34-16-12(27)10(25)9(24)11(26)13(16)28/h3-30H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10+,11+,12-,13+,14-,15-,16+,17+,18-/m1/s1 CPD-8256 cpd25115 MNXM11543 O-alpha-D-galactopyranosyl-(1->3)-1D-chiro-inositol O-alpha-D-galactopyranosyl-(1->3)-1D-chiro-inositol C12H22O11 342 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O VCWMRQDBPZKXKG-LTSXGCBZSA-N HMDB39876 InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6+,7+,8-,9+,10-,11+,12-/m1/s1 CPD-8257 cpd25116 MNXM17617 O-alpha-D-galactopyranosyl-(1->6)-O-alpha-D-galactopyranosyl-(1->6)-O-alpha-D-galactopyranosyl-(1->3)-1D-chiro-inositol O-alpha-D-galactopyranosyl-(1->6)-O-alpha-D-galactopyranosyl-(1->6)-O-alpha-D-galactopyranosyl-(1->3)-1D-chiro-inositol C24H42O21 666 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@@H]4[C@@H](O)[C@@H](O)[C@@H]([C@@H]([C@H]4O)O)O)[C@@H]([C@H]([C@H]3O)O)O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O XCUQINBMYSWRHJ-SSRWMGOCSA-N HMDB40182 InChI=1S/C24H42O21/c25-1-4-7(26)10(29)18(37)22(42-4)40-2-5-8(27)11(30)19(38)23(43-5)41-3-6-9(28)12(31)20(39)24(44-6)45-21-16(35)14(33)13(32)15(34)17(21)36/h4-39H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12+,13-,14+,15+,16-,17+,18-,19-,20-,21+,22+,23+,24-/m1/s1 CPD-8258 cpd25117 MNXM32179 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) C38H74O10P 722 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OC[C@H](CO)O)[O-] BIABMEZBCHDPBV-MPQUPPDSSA-M HMDB10570 72829;75159;73205 InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)/p-1/t35-,36+/m0/s1 pg160 CPD-8260 cpd25118 MNXM32509 1-16:0-2-trans-16:1-phosphatidylglycerol 1-16:0-2-trans-16:1-phosphatidylglycerol C38H72O10P 720 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)C/C=C/CCCCCCCCCCCC)COP(=O)(OC[C@H](CO)O)[O-] NRPCMFUUFGFRNM-FCLJINAWSA-M InChI=1S/C38H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h26,28,35-36,39-40H,3-25,27,29-34H2,1-2H3,(H,43,44)/p-1/b28-26+/t35-,36?/m0/s1 CPD-8261 cpd25119 MNXM73824 1-18:0-2-16:0-phosphatidylglycerol 1-18:0-2-16:0-phosphatidylglycerol C40H78O10P 750 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OC[C@H](CO)O)[O-] WYVBOKLMHDFYQD-QPPIDDCLSA-M HMDB10600 72831;73207 InChI=1S/C40H79O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/p-1/t37-,38+/m0/s1 CPD-8262 cpd25120 MNXM32544 1-18:0-2-trans-16:1-phosphatidylglycerol 1-18:0-2-trans-16:1-phosphatidylglycerol C40H76O10P 748 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)C/C=C/CCCCCCCCCCCC)COP(=O)(OC[C@H](CO)O)[O-] AKEAAXCJNRTQSI-NGTWUQCASA-M InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h28,30,37-38,41-42H,3-27,29,31-36H2,1-2H3,(H,45,46)/p-1/b30-28+/t37-,38?/m0/s1 CPD-8263 cpd25121 MNXM66662 1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphate 1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphate C37H69O8P 674 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)([O-])[O-])COC(=O)CCCCCCC/C=C\CCCCCCCC ZSXHMDPHNCOWSV-QEJMHMKOSA-L 74551;74836 InChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H2,40,41,42)/p-2/b18-17-/t35-/m1/s1 CPD-8264 cpd25122 MNXM66477 1-16:0-2-18:2-phosphatidate 1-16:0-2-18:2-phosphatidate C37H67O8P 672 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)([O-])[O-] YQMUIZXKIKXZHD-UMKNCJEQSA-L HMDB07860 72860;73259 InChI=1S/C37H69O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35H,3-10,12,14-16,19-34H2,1-2H3,(H2,40,41,42)/p-2/b13-11-,18-17-/t35-/m1/s1 CPD-8265 cpd25123 MNXM32581 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z, 10Z, 13Z-hexadecatrienoyl)-sn-glycero-3-phosphate 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z, 10Z, 13Z-hexadecatrienoyl)-sn-glycero-3-phosphate C37H59O8P 664 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)([O-])[O-] INZFHWSISOLQEQ-BUEKYXDKSA-L InChI=1S/C37H61O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,22,35H,3-4,9-10,15-16,20-21,23-34H2,1-2H3,(H2,40,41,42)/p-2/b7-5-,8-6-,13-11-,14-12-,18-17-,22-19- cpd25124 MNXM32532 1-18:0-2-18:2-phosphatidate 1-18:0-2-18:2-phosphatidate C39H71O8P 700 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)([O-])[O-] QYYWMYCDFOLKKH-DAKWMOBOSA-L HMDB07861 77098;77248 InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37H,3-11,13,15-17,19,21-36H2,1-2H3,(H2,42,43,44)/p-2/b14-12-,20-18-/t37-/m1/s1 CPD-8267 cpd25125 MNXM51075 1,2-(9Z-octadecenoyl)-sn-glycero-3-phosphate 1,2-(9Z-octadecenoyl)-sn-glycero-3-phosphate C39H71O8P 700 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])[O-] MHUWZNTUIIFHAS-DSSVUWSHSA-L HMDB07865;HMDB00636 60427;74546;82922;83308;83775 InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3,(H2,42,43,44)/p-2/b19-17-,20-18-/t37-/m1/s1 CPD-8268 cpd25126 MNXM32539 1-18:0-2-18:3-phosphatidate 1-18:0-2-18:3-phosphatidate C39H69O8P 698 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)([O-])[O-] WLAJOQDBQVGQMM-HLMRNWPHSA-L InChI=1S/C39H71O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,37H,3-5,7,9-11,13,15-17,19,21-36H2,1-2H3,(H2,42,43,44)/p-2/b8-6-,14-12-,20-18- CPD-8269 cpd25127 MNXM66670 1-(9Z-octadecenoyl)-2-(9Z, 12Z-octadecadienoyl)-sn-glycero-3-phosphate 1-(9Z-octadecenoyl)-2-(9Z, 12Z-octadecadienoyl)-sn-glycero-3-phosphate C39H69O8P 698 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)([O-])[O-] MVSJLGUSXDKOAR-PKJIHPHSSA-L 74563;74849 InChI=1S/C39H71O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,37H,3-11,13,15-16,21-36H2,1-2H3,(H2,42,43,44)/p-2/b14-12-,19-17-,20-18-/t37-/m1/s1 CPD-8270 cpd25128 MNXM174331 1,2-(9Z, 12Z-octadecadienoyl)-sn-glycero-3-phosphate 1,2-(9Z, 12Z-octadecadienoyl)-sn-glycero-3-phosphate C39H67O8P 696 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)([O-])[O-] OBXRDFNCKFWKNY-MAZCIEHSSA-L InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37H,3-10,15-16,21-36H2,1-2H3,(H2,42,43,44)/p-2/b13-11-,14-12-,19-17-,20-18- cpd25129 MNXM32558 1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphate 1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphate C39H67O8P 696 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)([O-])[O-] ISQZDMYWHAMARJ-XEKZTXPJSA-L InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,37H,3-5,7,9-11,13,15-16,21-36H2,1-2H3,(H2,42,43,44)/p-2/b8-6-,14-12-,19-17-,20-18- CPD-8272 cpd25130 MNXM32569 1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphate 1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphate C39H65O8P 694 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)([O-])[O-] AQTVREATJUABJU-DYXXURTGSA-L InChI=1S/C39H67O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,37H,3-5,7,9-10,15-16,21-36H2,1-2H3,(H2,42,43,44)/p-2/b8-6-,13-11-,14-12-,19-17-,20-18- CPD-8273 cpd25131 MNXM32582 1,2-(9Z, 12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphate 1,2-(9Z, 12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphate C39H63O8P 692 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)([O-])[O-] SCTIGCPAHAZQNF-YTWBPVBXSA-L HMDB31093 InChI=1S/C39H65O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37H,3-4,9-10,15-16,21-36H2,1-2H3,(H2,42,43,44)/p-2/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18- cpd25132 MNXM69386 1-(9Z-hexadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine 1-(9Z-hexadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine C42H76NO8P 753 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OCC[N+](C)(C)C)[O-] MMUCLZZSNHBNFL-KBTBXKTRSA-N HMDB08008 89733 InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,40H,6-7,9,11-13,15,18,22-39H2,1-5H3/b10-8-,16-14-,19-17-,21-20-/t40-/m1/s1 CPD-8277 cpd25133 MNXM32526 1-18:0-2-18:1-phosphatidylcholine 1-18:0-2-18:1-phosphatidylcholine C44H86NO8P 787 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-] ATHVAWFAEPLPPQ-VRDBWYNSSA-N HMDB08038 60653;75034;73861 InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,42H,6-20,22,24-41H2,1-5H3/b23-21-/t42-/m1/s1 CPD-8278 cpd25134 MNXM32533 1-18:0-2-18:2-phosphatidylcholine 1-18:0-2-18:2-phosphatidylcholine C44H84NO8P 785 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCC[N+](C)(C)C)[O-] FORFDCPQKJHEBF-VPUSDGANSA-N HMDB08039 84822;77708 InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 CPD-8279 cpd25135 MNXM69546 1-18:0-2-18:3-phosphatidylcholine 1-18:0-2-18:3-phosphatidylcholine C44H82NO8P 783 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OCC[N+](C)(C)C)[O-] WZCLAXMADUBPSG-RIXBAXMTSA-N HMDB08041 78022 InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,42H,6-8,10,12-14,16,18-20,22,24-41H2,1-5H3/b11-9-,17-15-,23-21-/t42-/m1/s1 CPD-8281 cpd25136 MNXM32503 1-16:0-2-18:2-phosphatidylethanolamine 1-16:0-2-18:2-phosphatidylethanolamine C39H74NO8P 715 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCC[NH3+])[O-] HBZNVZIRJWODIB-NHCUFCNUSA-N HMDB08928;HMDB05322 73008;74910;73121 InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37H,3-10,12,14-16,19-36,40H2,1-2H3,(H,43,44)/b13-11-,18-17-/t37-/m1/s1 CPD-8284 cpd25137 MNXM32506 1-16:0-2-18:3-phosphatidylethanolamine 1-16:0-2-18:3-phosphatidylethanolamine C39H72NO8P 713 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OCC[NH3+])[O-] QONZHKTZKTUIMU-SVNQLWEDSA-N HMDB08930 InChI=1S/C39H72NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,37H,3-4,6,8-10,12,14-16,19-36,40H2,1-2H3,(H,43,44)/b7-5-,13-11-,18-17- CPD-8286 cpd25138 MNXM32514 1-(9Z-hexadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine 1-(9Z-hexadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine C39H72NO8P 713 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCC[NH3+])[O-] SSRRIJSEUKHYFB-RUGCENDASA-N HMDB08961 InChI=1S/C39H72NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13-14,16-18,37H,3-10,12,15,19-36,40H2,1-2H3,(H,43,44)/b13-11-,16-14-,18-17- CPD-8287 cpd25139 MNXM32516 1-(9Z-hexadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine 1-(9Z-hexadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine C39H70NO8P 711 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OCC[NH3+])[O-] BMBUWKNHXZNMFT-MVXJGUQMSA-N HMDB08963 InChI=1S/C39H70NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,37H,3-4,6,8-10,12,15,19-36,40H2,1-2H3,(H,43,44)/b7-5-,13-11-,16-14-,18-17- CPD-8288 cpd25140 MNXM32527 1-18:0-2-18:1-phosphatidylethanolamine 1-18:0-2-18:1-phosphatidylethanolamine C41H80NO8P 745 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(OCC[NH3+])[O-] JQKOHRZNEOQNJE-DJEJVYNPSA-N HMDB08993;HMDB05330 75038 InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39H,3-17,19,21-38,42H2,1-2H3,(H,45,46)/b20-18-/t39-/m1/s1 CPD-8289 cpd25141 MNXM32534 1-18:0-2-18:2-phosphatidylethanolamine 1-18:0-2-18:2-phosphatidylethanolamine C41H78NO8P 743 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCC[NH3+])[O-] YDTWOEYVDRKKCR-KNERPIHHSA-N HMDB08994;HMDB05332 133599;133600 InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,39H,3-11,13,15-17,19,21-38,42H2,1-2H3,(H,45,46)/b14-12-,20-18-/t39-/m1/s1 CPD-8290 cpd25142 MNXM511481 1,2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine 1,2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine C42H80NO8P 757 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(OCC[NH3+])[O-] MWRBNPKJOOWZPW-CLFAGFIQSA-N 60285 InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18- cpd25143 MNXM32541 1-18:0-2-18:3-phosphatidylethanolamine 1-18:0-2-18:3-phosphatidylethanolamine C41H76NO8P 741 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OCC[NH3+])[O-] DCPDPBCUPLKQNQ-HLMRNWPHSA-N HMDB08996 InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,39H,3-5,7,9-11,13,15-17,19,21-38,42H2,1-2H3,(H,45,46)/b8-6-,14-12-,20-18- CPD-8292 cpd25144 MNXM32553 1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine 1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine C41H76NO8P 741 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCC[NH3+])[O-] GKAFCSRKMWFPSJ-RJXNKANHSA-N HMDB09060;HMDB05349 74977;84543 InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,39H,3-11,13,15-16,21-38,42H2,1-2H3,(H,45,46)/b14-12-,19-17-,20-18-/t39-/m1/s1 CPD-8293 cpd25145 MNXM32566 1,2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine 1,2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine C42H76NO8P 753 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCC[NH3+])[O-] OTAOWKWQWVDLPA-QYCRHRGJSA-N InChI=1S/C42H76NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,40,43H,4-11,16-17,22-39H2,1-3H3,(H,46,47)/b14-12-,15-13-,20-18-,21-19- cpd25146 MNXM32559 1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine 1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine C41H74NO8P 739 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OCC[NH3+])[O-] PCBVVHMKRNVSDR-XEKZTXPJSA-N HMDB09062 InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,39H,3-5,7,9-11,13,15-16,21-38,42H2,1-2H3,(H,45,46)/b8-6-,14-12-,19-17-,20-18- CPD-8295 cpd25147 MNXM32570 1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine 1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine C42H74NO8P 751 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OCC[NH3+])[O-] KYXYBQAUBKOSPJ-GALLOHHZSA-N HMDB09095 InChI=1S/C42H74NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h7,9,12-15,18-21,40,43H,4-6,8,10-11,16-17,22-39H2,1-3H3,(H,46,47)/b9-7-,14-12-,15-13-,20-18-,21-19- CPD-8296 cpd25148 MNXM32583 1,2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine 1,2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine C41H70NO8P 735 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OCC[NH3+])[O-] WIHSZOXPODIZSW-YTWBPVBXSA-N InChI=1S/C41H70NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,39H,3-4,9-10,15-16,21-38,42H2,1-2H3,(H,45,46)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18- cpd25149 MNXM32499 1-16:0-2-18:1-digalactosyldiacylglycerol 1-16:0-2-18:1-digalactosyldiacylglycerol C49H90O15 918 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)OC[CH](OC(=O)CCCCCCC/C=C\CCCCCCCC)CO[CH]1O[CH](CO[CH]2O[CH](CO)[CH]([CH]([CH]2O)O)O)[CH]([CH]([CH]1O)O)O JRCZTCGPEBCBPF-ZCXUNETKSA-N InChI=1S/C49H90O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h17-18,37-39,42-50,53-58H,3-16,19-36H2,1-2H3/b18-17- CPD-8298 cpd25150 MNXM32512 1-(7Z-hexadecenoyl)-2-(9Z-octadecenoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol 1-(7Z-hexadecenoyl)-2-(9Z-octadecenoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol C49H88O15 916 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)O[CH](CO[CH]1O[CH](CO[CH]2O[CH](CO)[CH]([CH]([CH]2O)O)O)[CH]([CH]([CH]1O)O)O)COC(=O)CCCCC/C=C\CCCCCCCC ZHZAYRYUMSHSEL-IUTMSOFCSA-N InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h17-19,21,37-39,42-50,53-58H,3-16,20,22-36H2,1-2H3/b18-17-,21-19- CPD-8299 cpd25151 MNXM32513 1-(7Z-hexadecenoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol 1-(7Z-hexadecenoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol C49H86O15 914 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCC(=O)OC[CH](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO[CH]1O[CH](CO[CH]2O[CH](CO)[CH]([CH]([CH]2O)O)O)[CH]([CH]([CH]1O)O)O BEGKOIPFNJHKGJ-VCIGDHOFSA-N InChI=1S/C49H86O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h11,13,17-19,21,37-39,42-50,53-58H,3-10,12,14-16,20,22-36H2,1-2H3/b13-11-,18-17-,21-19- CPD-8300 cpd25152 MNXM32577 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z-hexadecenoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z-hexadecenoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol C49H84O15 912 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCC(=O)O[CH](CO[CH]1O[CH](CO[CH]2O[CH](CO)[CH]([CH]([CH]2O)O)O)[CH]([CH]([CH]1O)O)O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC BYUNSMLIYJGGEO-XQCFCDRBSA-N InChI=1S/C49H84O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h5,7,11,13,17-19,22,37-39,42-50,53-58H,3-4,6,8-10,12,14-16,20-21,23-36H2,1-2H3/b7-5-,13-11-,18-17-,22-19- CPD-8301 cpd25153 MNXM32563 1-(9Z,12Z-octadecadienoyl)-2-(7Z,10Z-hexadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol 1-(9Z,12Z-octadecadienoyl)-2-(7Z,10Z-hexadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol C49H84O15 912 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[CH](OC(=O)CCCCC/C=C\C/C=C\CCCCC)CO[CH]1O[CH](CO[CH]2O[CH](CO)[CH]([CH]([CH]2O)O)O)[CH]([CH]([CH]1O)O)O MIALTXUVFRNKOW-DVMOTSDHSA-N InChI=1S/C49H84O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h11-14,17-19,22,37-39,42-50,53-58H,3-10,15-16,20-21,23-36H2,1-2H3/b13-11-,14-12-,18-17-,22-19- CPD-8302 cpd25154 MNXM32579 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z,10Z-hexadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z,10Z-hexadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol C49H82O15 910 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCC(=O)O[CH](CO[CH]1O[CH](CO[CH]2O[CH](CO)[CH]([CH]([CH]2O)O)O)[CH]([CH]([CH]1O)O)O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC HUTSFQHXQFCWRD-PTXCXGNASA-N InChI=1S/C49H82O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h5,7,11-14,17-19,22,37-39,42-50,53-58H,3-4,6,8-10,15-16,20-21,23-36H2,1-2H3/b7-5-,13-11-,14-12-,18-17-,22-19- CPD-8303 cpd25155 MNXM32564 1-(9Z,12Z-octadecadienoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol 1-(9Z,12Z-octadecadienoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol C49H82O15 910 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[CH](OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)CO[CH]1O[CH](CO[CH]2O[CH](CO)[CH]([CH]([CH]2O)O)O)[CH]([CH]([CH]1O)O)O KLNMHBHNJKAFAF-BAYANWAKSA-N InChI=1S/C49H82O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h6,8,11-14,17-19,22,37-39,42-50,53-58H,3-5,7,9-10,15-16,20-21,23-36H2,1-2H3/b8-6-,13-11-,14-12-,18-17-,22-19- CPD-8304 cpd25156 MNXM32580 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol C49H80O15 908 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[CH](OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)CO[CH]1O[CH](CO[CH]2O[CH](CO)[CH]([CH]([CH]2O)O)O)[CH]([CH]([CH]1O)O)O ZUYBPGVWQFOYNA-BUEKYXDKSA-N InChI=1S/C49H80O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h5-8,11-14,17-19,22,37-39,42-50,53-58H,3-4,9-10,15-16,20-21,23-36H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,22-19- CPD-8305 cpd25157 MNXM32524 1-18:0-2-18:1-digalactosyldiacylglycerol 1-18:0-2-18:1-digalactosyldiacylglycerol C51H94O15 946 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)OC[CH](OC(=O)CCCCCCC/C=C\CCCCCCCC)CO[CH]1O[CH](CO[CH]2O[CH](CO)[CH]([CH]([CH]2O)O)O)[CH]([CH]([CH]1O)O)O SQEBBPFERCUKFC-ZZEZOPTASA-N InChI=1S/C51H94O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h18,20,39-41,44-52,55-60H,3-17,19,21-38H2,1-2H3/b20-18- CPD-8306 cpd25158 MNXM32530 1-18:0-2-18:2-digalactosyldiacylglycerol 1-18:0-2-18:2-digalactosyldiacylglycerol C51H92O15 944 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)OC[CH](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO[CH]1O[CH](CO[CH]2O[CH](CO)[CH]([CH]([CH]2O)O)O)[CH]([CH]([CH]1O)O)O LPBAMPCYPXNOQL-MLWYYCKJSA-N InChI=1S/C51H92O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h12,14,18,20,39-41,44-52,55-60H,3-11,13,15-17,19,21-38H2,1-2H3/b14-12-,20-18- CPD-8307 cpd25159 MNXM32547 1,2(9Z-octadecenoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol 1,2(9Z-octadecenoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol C51H92O15 944 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)OC[CH](OC(=O)CCCCCCC/C=C\CCCCCCCC)CO[CH]1O[CH](CO[CH]2O[CH](CO)[CH]([CH]([CH]2O)O)O)[CH]([CH]([CH]1O)O)O DDDKCJOQVXKASV-CLFAGFIQSA-N InChI=1S/C51H92O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h17-20,39-41,44-52,55-60H,3-16,21-38H2,1-2H3/b19-17-,20-18- CPD-8308 cpd25160 MNXM32537 1-18:0-2-18:3-digalactosyldiacylglycerol 1-18:0-2-18:3-digalactosyldiacylglycerol C51H90O15 942 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)OC[CH](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO[CH]1O[CH](CO[CH]2O[CH](CO)[CH]([CH]([CH]2O)O)O)[CH]([CH]([CH]1O)O)O PPVUDDOGWKXFPF-HLMRNWPHSA-N InChI=1S/C51H90O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h6,8,12,14,18,20,39-41,44-52,55-60H,3-5,7,9-11,13,15-17,19,21-38H2,1-2H3/b8-6-,14-12-,20-18- CPD-8309 cpd25161 MNXM32550 1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol 1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol C51H90O15 942 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)OC[CH](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO[CH]1O[CH](CO[CH]2O[CH](CO)[CH]([CH]([CH]2O)O)O)[CH]([CH]([CH]1O)O)O KCWRXTZCUNBOLH-RQOIEFAZSA-N InChI=1S/C51H90O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h12,14,17-20,39-41,44-52,55-60H,3-11,13,15-16,21-38H2,1-2H3/b14-12-,19-17-,20-18- CPD-8310 cpd25162 MNXM32556 1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol 1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol C51H88O15 940 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)OC[CH](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO[CH]1O[CH](CO[CH]2O[CH](CO)[CH]([CH]([CH]2O)O)O)[CH]([CH]([CH]1O)O)O OTTULVKDNCZNKY-XEKZTXPJSA-N InChI=1S/C51H88O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h6,8,12,14,17-20,39-41,44-52,55-60H,3-5,7,9-11,13,15-16,21-38H2,1-2H3/b8-6-,14-12-,19-17-,20-18- CPD-8311 cpd25163 MNXM32522 1-18:0-2-16:1-monogalactosyldiacylglycerol 1-18:0-2-16:1-monogalactosyldiacylglycerol C43H80O10 756 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=C\CCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O HGXOEZRIOVHLNF-QOCHGBHMSA-N InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h19,22,36-37,40-44,47-49H,3-18,20-21,23-35H2,1-2H3/b22-19- CPD-8312 cpd25164 MNXM32523 1-18:0-2-16:3-monogalactosyldiacylglycerol 1-18:0-2-16:3-monogalactosyldiacylglycerol C43H76O10 752 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)OC[CH](OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)CO[CH]1O[CH](CO)[CH]([CH]([CH]1O)O)O OAYQCCFWZIIWFU-QQQLBLNKSA-N InChI=1S/C43H76O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h6,8,12,14,19,22,36-37,40-44,47-49H,3-5,7,9-11,13,15-18,20-21,23-35H2,1-2H3/b8-6-,14-12-,22-19- CPD-8313 cpd25165 MNXM32525 1-18:0-2-18:1-monogalactosyldiacylglycerol 1-18:0-2-18:1-monogalactosyldiacylglycerol C45H84O10 784 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)OC[CH](OC(=O)CCCCCCC/C=C\CCCCCCCC)CO[CH]1O[CH](CO)[CH]([CH]([CH]1O)O)O STIYDDOYHOERHV-ZZEZOPTASA-N InChI=1S/C45H84O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,38-39,42-46,49-51H,3-17,19,21-37H2,1-2H3/b20-18- CPD-8314 cpd25166 MNXM32531 1-18:0-2-18:2-monogalactosyldiacylglycerol 1-18:0-2-18:2-monogalactosyldiacylglycerol C45H82O10 782 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)OC[CH](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO[CH]1O[CH](CO)[CH]([CH]([CH]1O)O)O UINNZTXASUBFNN-MLWYYCKJSA-N InChI=1S/C45H82O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,38-39,42-46,49-51H,3-11,13,15-17,19,21-37H2,1-2H3/b14-12-,20-18- CPD-8315 cpd25167 MNXM32548 1,2-(9Z-octadecenoyl)-3-O-beta-D-galactosyl-sn-glycerol 1,2-(9Z-octadecenoyl)-3-O-beta-D-galactosyl-sn-glycerol C45H82O10 782 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)OC[CH](OC(=O)CCCCCCC/C=C\CCCCCCCC)CO[CH]1O[CH](CO)[CH]([CH]([CH]1O)O)O FYKCSQSTKDUTFT-CLFAGFIQSA-N InChI=1S/C45H82O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39,42-46,49-51H,3-16,21-37H2,1-2H3/b19-17-,20-18- CPD-8316 cpd25168 MNXM32551 1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol 1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol C45H80O10 780 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)OC[CH](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO[CH]1O[CH](CO)[CH]([CH]([CH]1O)O)O WJVJJQWZSIYMIV-RQOIEFAZSA-N InChI=1S/C45H80O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,38-39,42-46,49-51H,3-11,13,15-16,21-37H2,1-2H3/b14-12-,19-17-,20-18- CPD-8317 cpd25169 MNXM32538 1-18:0-2-18:3-monogalactosyldiacylglycerol 1-18:0-2-18:3-monogalactosyldiacylglycerol C45H80O10 780 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)OC[CH](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO[CH]1O[CH](CO)[CH]([CH]([CH]1O)O)O UHPLILYACSUFNX-HLMRNWPHSA-N InChI=1S/C45H80O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,38-39,42-46,49-51H,3-5,7,9-11,13,15-17,19,21-37H2,1-2H3/b8-6-,14-12-,20-18- CPD-8318 cpd25170 MNXM334164 1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol 1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol C45H78O10 778 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O PFWZPGMLARSXSL-XEKZTXPJSA-N InChI=1S/C45H78O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,38-39,42-46,49-51H,3-5,7,9-11,13,15-16,21-37H2,1-2H3/b8-6-,14-12-,19-17-,20-18- cpd25171 MNXM75500 1-16:0-2-18:2-phosphatidylinositol 1-16:0-2-18:2-phosphatidylinositol C43H78O13P 834 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)[O-] BSNJSZUDOMPYIR-CUKLWHKZSA-M HMDB62653 72838;73212 InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38-43,46-50H,3-10,12,14-16,19-34H2,1-2H3,(H,51,52)/p-1/b13-11-,18-17-/t35-,38-,39-,40+,41-,42-,43-/m1/s1 CPD-8321 cpd25172 MNXM32507 1-16:0-2-18:3-phosphatidylinositol 1-16:0-2-18:3-phosphatidylinositol C43H76O13P 832 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)[O-] UHAJRYVOXHROHT-XUEIASRNSA-M InChI=1S/C43H77O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,35,38-43,46-50H,3-4,6,8-10,12,14-16,19-34H2,1-2H3,(H,51,52)/p-1/b7-5-,13-11-,18-17-/t35?,38?,39-,40?,41?,42?,43-/m1/s1 CPD-8322 cpd25173 MNXM32517 1-(9Z-hexadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol) 1-(9Z-hexadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol) C43H74O13P 830 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)[O-] UCRVYUGOFYNFFW-TUCHATHDSA-M InChI=1S/C43H75O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,35,38-43,46-50H,3-4,6,8-10,12,15,19-34H2,1-2H3,(H,51,52)/p-1/b7-5-,13-11-,16-14-,18-17-/t35?,38?,39-,40?,41?,42?,43-/m1/s1 cpd25174 MNXM75671 1-18:0-2-18:1-phosphatidylinositol 1-18:0-2-18:1-phosphatidylinositol C45H84O13P 864 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)[O-] YOBFISPJJWPPTK-BAAZTTAESA-M 77163;77346 InChI=1S/C45H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,37,40-45,48-52H,3-17,19,21-36H2,1-2H3,(H,53,54)/p-1/b20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1 CPD-8324 cpd25175 MNXM32535 1-18:0-2-18:2-phosphatidylinositol 1-18:0-2-18:2-phosphatidylinositol C45H82O13P 862 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)[O-] KZVRAFHIKMDULK-HAVSRZFESA-M 77158;77343 InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37,40-45,48-52H,3-11,13,15-17,19,21-36H2,1-2H3,(H,53,54)/p-1/b14-12-,20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1 CPD-8325 cpd25176 MNXM32542 1-18:0-2-18:3-phosphatidylinositol 1-18:0-2-18:3-phosphatidylinositol C45H80O13P 860 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)[O-] ULRXGRJFRFBBDW-JFTZDMAFSA-M InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,37,40-45,48-52H,3-5,7,9-11,13,15-17,19,21-36H2,1-2H3,(H,53,54)/p-1/b8-6-,14-12-,20-18-/t37?,40?,41-,42?,43?,44?,45-/m1/s1 CPD-8326 cpd25177 MNXM32554 1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol) 1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol) C45H80O13P 860 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)[O-] MXJMOLQIXMJUEL-RNAAAWQGSA-M InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,37,40-45,48-52H,3-11,13,15-16,21-36H2,1-2H3,(H,53,54)/p-1/b14-12-,19-17-,20-18-/t37?,40?,41-,42?,43?,44?,45-/m1/s1 cpd25178 MNXM174334 1,2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol) 1,2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol) C45H78O13P 858 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)[O-] JTPRPYYVVJBCFF-MATFFSRGSA-M InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40-45,48-52H,3-10,15-16,21-36H2,1-2H3,(H,53,54)/p-1/b13-11-,14-12-,19-17-,20-18-/t37?,40?,41-,42?,43?,44?,45-/m1/s1 cpd25179 MNXM32560 1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol) 1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol) C45H78O13P 858 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)[O-] GOWNAKLKHNFBLL-SYALOLNKSA-M InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,37,40-45,48-52H,3-5,7,9-11,13,15-16,21-36H2,1-2H3,(H,53,54)/p-1/b8-6-,14-12-,19-17-,20-18-/t37?,40?,41-,42?,43?,44?,45-/m1/s1 cpd25180 MNXM32571 1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol) 1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol) C45H76O13P 856 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)[O-] WMMFFYJKTYDOCO-YSIVMCGOSA-M InChI=1S/C45H77O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,37,40-45,48-52H,3-5,7,9-10,15-16,21-36H2,1-2H3,(H,53,54)/p-1/b8-6-,13-11-,14-12-,19-17-,20-18-/t37?,40?,41-,42?,43?,44?,45-/m1/s1 cpd25181 MNXM32584 1,2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol) 1,2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol) C45H74O13P 854 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)[O-] JZZCDELPKAXQMT-VOMQXUFYSA-M InChI=1S/C45H75O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40-45,48-52H,3-4,9-10,15-16,21-36H2,1-2H3,(H,53,54)/p-1/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t37?,40?,41-,42?,43?,44?,45-/m1/s1 cpd25182 MNXM78611 1-16:0-2-18:2-phosphatidylserine 1-16:0-2-18:2-phosphatidylserine C40H73NO10P 759 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-] ZGNVQERQNSXHHO-AOGDOVIASA-M HMDB12358 75031;89823 InChI=1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,36-37H,3-10,12,14-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b13-11-,18-17-/t36-,37+/m1/s1 CPD-8333 cpd25183 MNXM32508 1-16:0-2-18:3-phosphatidylserine 1-16:0-2-18:3-phosphatidylserine C40H71NO10P 757 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-] GRXQVLCZJYBDDD-KAIHNRDPSA-M HMDB12359 InChI=1S/C40H72NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,36-37H,3-4,6,8-10,12,14-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b7-5-,13-11-,18-17-/t36?,37-/m0/s1 CPD-8334 cpd25184 MNXM32518 1-(9Z-hexadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoserine 1-(9Z-hexadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoserine C40H69NO10P 755 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-] URKRITHOCAKBEW-ZRUFMWHHSA-M InChI=1S/C40H70NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,36-37H,3-4,6,8-10,12,15,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b7-5-,13-11-,16-14-,18-17-/t36?,37-/m0/s1 cpd25185 MNXM32529 1-18:0-2-18:1-phosphatidylserine 1-18:0-2-18:1-phosphatidylserine C42H79NO10P 789 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-] AJFWREUFUPEYII-PAHWMLEVSA-M HMDB10163 78260;79096 InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,38-39H,3-17,19,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b20-18-/t38-,39+/m1/s1 CPD-8336 cpd25186 MNXM32536 1-18:0-2-18:2-phosphatidylserine 1-18:0-2-18:2-phosphatidylserine C42H77NO10P 787 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-] AGTPCXBHIGMTEU-NREGDSCDSA-M HMDB12380 84466;84513 InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,38-39H,3-11,13,15-17,19,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b14-12-,20-18-/t38-,39+/m1/s1 CPD-8337 cpd25187 MNXM334283 1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoserine 1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoserine C42H75NO10P 785 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-] MWONMGIZXLAUBR-KSXMTAOISA-M InChI=1S/C42H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,38-39H,3-11,13,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b14-12-,19-17-,20-18-/t38?,39-/m0/s1 cpd25188 MNXM78772 1-18:0-2-18:3-phosphatidylserine 1-18:0-2-18:3-phosphatidylserine C42H75NO10P 785 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-] FJJVJFAWOZTCBP-XCOFVSEPSA-M HMDB12381 90017 InChI=1S/C42H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,38-39H,3-5,7,9-11,13,15-17,19,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b8-6-,14-12-,20-18-/t38-,39+/m1/s1 CPD-8339 cpd25189 MNXM32568 1,2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoserine 1,2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoserine C42H73NO10P 783 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-] ZTNFQEXYTMNFHG-YAPXOPPYSA-M InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,38-39H,3-10,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b13-11-,14-12-,19-17-,20-18-/t38?,39-/m0/s1 cpd25190 MNXM32572 1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoserine 1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoserine C42H71NO10P 781 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-] BUZGPRVYXXZJOM-SRFLFOHBSA-M InChI=1S/C42H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,38-39H,3-5,7,9-10,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b8-6-,13-11-,14-12-,19-17-,20-18-/t38?,39-/m0/s1 cpd25191 MNXM32585 1,2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoserine 1,2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoserine C42H69NO10P 779 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-] MIZPDGHDRVZLTB-GJPCAELLSA-M InChI=1S/C42H70NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39H,3-4,9-10,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38?,39-/m0/s1 cpd25192 MNXM32519 1-(9Z-hexadecenoyl)-sn-glycero-3-phosphocholine 1-(9Z-hexadecenoyl)-sn-glycero-3-phosphocholine C24H48NO7P 493 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(OCC[N+](C)(C)C)[O-])O LFUDDCMNKWEORN-ZXEGGCGDSA-N HMDB10383 73851 InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h10-11,23,26H,5-9,12-22H2,1-4H3/b11-10-/t23-/m1/s1 CPD-8344 cpd25193 MNXM338643 1-18:0-lysoPC 1-18:0-lysoPC C26H54NO7P 523 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCC[N+](C)(C)C)[O-])O InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1/CRV:27+1,31-1 cpd25194 MNXM32586 1-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine 1-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine C26H48NO7P 517 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(OCC[N+](C)(C)C)[O-])O WKQNRCYKYCKESD-YVHLTTHBSA-N HMDB10388 133456;88697 InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h6-7,9-10,12-13,25,28H,5,8,11,14-24H2,1-4H3/b7-6-,10-9-,13-12-/t25-/m1/s1 CPD-8348 cpd25195 MNXM32511 1-16:0-lysoPE 1-16:0-lysoPE C21H44NO7P 453 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCC[NH3+])[O-])O YVYMBNSKXOXSKW-HXUWFJFHSA-N HMDB11503 73004;73134 InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1 1agpe160 CPD-8353 cpd25196 MNXM60809 1-(9Z-hexadecenoyl)-sn-glycero-3-phosphoethanolamine 1-(9Z-hexadecenoyl)-sn-glycero-3-phosphoethanolamine C21H42NO7P 451 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(OCC[NH3+])[O-])O DSOWUEHXZJUNID-WHXUGTBJSA-N HMDB11504 InChI=1S/C21H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h7-8,20,23H,2-6,9-19,22H2,1H3,(H,25,26)/b8-7-/t20-/m1/s1 CPD-8354 cpd25197 MNXM32955 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine C23H46NO7P 479 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(OCC[NH3+])[O-])O PYVRVRFVLRNJLY-MZMPXXGTSA-N HMDB11506 74971;75168 InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1 CPD-8355 cpd25198 MNXM60813 1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine 1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine C24H46NO7P 491 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(OCC[NH3+])[O-])O DBHKHNGBVGWQJE-USWSLJGRSA-N HMDB11507 133732;83058 InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28)/b7-6-,10-9-/t22-/m1/s1 CPD-8356 cpd25199 MNXM60815 1-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine 1-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine C23H42NO7P 475 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(OCC[NH3+])[O-])O NTBBASCGALPTDC-WOBXFXBNSA-N HMDB11509 InChI=1S/C23H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h3-4,6-7,9-10,22,25H,2,5,8,11-21,24H2,1H3,(H,27,28)/b4-3-,7-6-,10-9-/t22-/m1/s1 CPD-8357 cpd25200 MNXM34740 2-16:0-lysoPG 2-16:0-lysoPG C22H44O9P 484 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(OC[C@H](CO)O)[O-])CO ODJYINYQGFIIRK-UHFFFAOYSA-M InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)31-21(17-24)19-30-32(27,28)29-18-20(25)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/p-1 2agpg160 CPD-8363 cpd25201 MNXM471403 2-(3E-hexadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) 2-(3E-hexadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) C22H42O9P 482 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCC/C=C/CC(=O)O[C@@H](COP(=O)(OC[C@H](CO)O)[O-])CO ZRJFXKYBBNNVFV-BUHFOSPRSA-M InChI=1S/C22H43O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)31-21(17-24)19-30-32(27,28)29-18-20(25)16-23/h13-14,20-21,23-25H,2-12,15-19H2,1H3,(H,27,28)/p-1/b14-13+ cpd25202 MNXM73868 1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) 1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) C24H46O9P 510 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@H](CO)O)[O-])O FQQQKGAFQIIGLQ-SNZQZGEVSA-M 72828;72952 InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/p-1/b10-9-/t22-,23+/m0/s1 1agpg181 CPD-8365 cpd25203 MNXM73904 1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) 1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) C24H44O9P 508 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@H](CO)O)[O-])O VEEHTGYBVMTAAF-RFFZIGDUSA-M InChI=1S/C24H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h6-7,9-10,22-23,25-27H,2-5,8,11-21H2,1H3,(H,29,30)/p-1/b7-6-,10-9-/t22-,23+/m0/s1 CPD-8366 cpd25204 MNXM73976 1-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) 1-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) C24H42O9P 506 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@H](CO)O)[O-])O AZCURGXIIHFART-RDJXZBMQSA-M InChI=1S/C24H43O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h3-4,6-7,9-10,22-23,25-27H,2,5,8,11-21H2,1H3,(H,29,30)/p-1/b4-3-,7-6-,10-9-/t22-,23+/m0/s1 CPD-8367 cpd25205 MNXM32576 1-(9Z,12Z,15Z-octadecatrienoyl)-2-hexadecanoyl-sn-glycero-3-phosphate 1-(9Z,12Z,15Z-octadecatrienoyl)-2-hexadecanoyl-sn-glycero-3-phosphate C37H65O8P 670 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)([O-])[O-])COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC VZBBQXRIBJJUEM-SVNQLWEDSA-L InChI=1S/C37H67O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,35H,3-4,6,8-10,12,14-16,19-34H2,1-2H3,(H2,40,41,42)/p-2/b7-5-,13-11-,18-17- CPD-8368 cpd25206 MNXM32562 1-(9Z,12Z-octadecadienoyl)-2-(7Z-hexadecenoyl)-sn-glycero-3-phosphate 1-(9Z,12Z-octadecadienoyl)-2-(7Z-hexadecenoyl)-sn-glycero-3-phosphate C37H65O8P 670 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCC/C=C/CCC(=O)O[C@@H](COP(=O)([O-])[O-])COC(=O)CCCCCCC/C=C\C/C=C\CCCCC NYYJTTZVJDTSGJ-MMRWWMPCSA-L InChI=1S/C37H67O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,26,28,35H,3-10,12,14-16,19-25,27,29-34H2,1-2H3,(H2,40,41,42)/p-2/b13-11-,18-17-,28-26+ cpd25207 MNXM32578 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z-hexadecenoyl)-sn-glycero-3-phosphate 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z-hexadecenoyl)-sn-glycero-3-phosphate C37H63O8P 668 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCC/C=C/CCC(=O)O[C@@H](COP(=O)([O-])[O-])COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC XDPUZFBFGDXNEG-PCCMKXJVSA-L InChI=1S/C37H65O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,26,28,35H,3-4,6,8-10,12,14-16,19-25,27,29-34H2,1-2H3,(H2,40,41,42)/p-2/b7-5-,13-11-,18-17-,28-26+ cpd25208 MNXM32590 1-20:0-2-18:2-phosphatidylcholine 1-20:0-2-18:2-phosphatidylcholine C46H88NO8P 813 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCC[N+](C)(C)C)[O-] HMDB08270 InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h15,17,21,24,44H,6-14,16,18-20,22-23,25-43H2,1-5H3/b17-15-,24-21-/CRV:47+1,50-1 CPD-8371 cpd25209 MNXM70023 1-(11Z-eicosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine 1-(11Z-eicosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine C46H86NO8P 811 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCC[N+](C)(C)C)[O-] KJDCENXZHMAYTN-VHWCKNCUSA-N HMDB08303 89105 InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h15,17,20-22,24,44H,6-14,16,18-19,23,25-43H2,1-5H3/b17-15-,22-20-,24-21-/t44-/m1/s1 CPD-8372 cpd25210 MNXM69975 1-20:0-2-18:3-phosphatidylcholine 1-20:0-2-18:3-phosphatidylcholine C46H86NO8P 811 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OCC[N+](C)(C)C)[O-] ZDCCXTFOQDDLSE-LITWNLNFSA-N HMDB08272 89377 InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,24,44H,6-8,10,12-14,16,18-20,22-23,25-43H2,1-5H3/b11-9-,17-15-,24-21-/t44-/m1/s1 CPD-8373 cpd25211 MNXM70025 1-(11Z-eicosenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine 1-(11Z-eicosenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine C46H84NO8P 809 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OCC[N+](C)(C)C)[O-] NOWQIXJSMOBJLS-LMJTUUMUSA-N HMDB08305 89102 InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-22,24,44H,6-8,10,12-14,16,18-19,23,25-43H2,1-5H3/b11-9-,17-15-,22-20-,24-21-/t44-/m1/s1 CPD-8374 cpd25212 MNXM70072 1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine 1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine C46H84NO8P 809 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCC[N+](C)(C)C)[O-] ZPAYLLVKQCNXOK-JEHIXBSSSA-N HMDB08336 89081 InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h14-17,20-22,24,44H,6-13,18-19,23,25-43H2,1-5H3/b16-14-,17-15-,22-20-,24-21-/t44-/m1/s1 CPD-8375 cpd25213 MNXM70074 1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine 1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine C46H82NO8P 807 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OCC[N+](C)(C)C)[O-] ZWBUMNLEWHYPRH-HTEBOPLQSA-N HMDB08338 89085 InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-22,24,44H,6-8,10,12-13,18-19,23,25-43H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,24-21-/t44-/m1/s1 CPD-8376 cpd25214 MNXM199278 1-(11Z,14Z,17Z-eicosatrienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine 1-(11Z,14Z,17Z-eicosatrienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine C46H80NO8P 805 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OCC[N+](C)(C)C)[O-] InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-22,24,44H,6-7,12-13,18-19,23,25-43H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,24-21-/CRV:47+1,50-1 cpd25215 MNXM32630 1-(13Z-docosenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine 1-(13Z-docosenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine C48H92NO8P 841 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-] HMDB08564 InChI=1S/C48H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h20-22,26,46H,6-19,23-25,27-45H2,1-5H3/b22-20-,26-21-/CRV:49+1,52-1 CPD-8378 cpd25216 MNXM70354 1-22:0-2-18:2-phosphatidylcholine 1-22:0-2-18:2-phosphatidylcholine C48H92NO8P 841 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCC[N+](C)(C)C)[O-] HMDB08533 InChI=1S/C48H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h15,17,21,26,46H,6-14,16,18-20,22-25,27-45H2,1-5H3/b17-15-,26-21-/CRV:49+1,52-1 CPD-8379 cpd25217 MNXM70356 1-22:0-2-18:3-phosphatidylcholine 1-22:0-2-18:3-phosphatidylcholine C48H90NO8P 839 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OCC[N+](C)(C)C)[O-] JYFWSVLYQSTYHE-NOAWTOFZSA-N HMDB08535 89068 InChI=1S/C48H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,26,46H,6-8,10,12-14,16,18-20,22-25,27-45H2,1-5H3/b11-9-,17-15-,26-21-/t46-/m1/s1 CPD-8380 cpd25218 MNXM32631 1-(13Z-docosenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine 1-(13Z-docosenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine C48H88NO8P 837 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OCC[N+](C)(C)C)[O-] HMDB08567 InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-22,26,46H,6-8,10,12-14,16,18-19,23-25,27-45H2,1-5H3/b11-9-,17-15-,22-20-,26-21-/CRV:49+1,52-1 CPD-8381 cpd25219 MNXM70466 1-(13Z,16Z-docosadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine 1-(13Z,16Z-docosadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine C48H86NO8P 835 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OCC[N+](C)(C)C)[O-] HMDB08600 InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-22,26,46H,6-8,10,12-13,18-19,23-25,27-45H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,26-21-/CRV:49+1,52-1 CPD-8382 cpd25220 MNXM32591 1-20:0-2-18:2-phosphatidylethanolamine 1-20:0-2-18:2-phosphatidylethanolamine C43H82NO8P 771 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCC[NH3+])[O-] CLPMAPXZURYSNH-ZARCXLEVSA-N HMDB09225;HMDB05341 InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,41H,3-11,13,15-17,19-20,22-40,44H2,1-2H3,(H,47,48)/b14-12-,21-18- CPD-8383 cpd25221 MNXM32601 1-(11Z-eicosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine 1-(11Z-eicosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine C43H80NO8P 769 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCC[NH3+])[O-] MHGHFPQRNCAGQZ-FSZVMMKHSA-N HMDB09258 InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21,41H,3-11,13,15-16,20,22-40,44H2,1-2H3,(H,47,48)/b14-12-,19-17-,21-18- CPD-8384 cpd25222 MNXM32596 1-20:0-2-18:3-phosphatidylethanolamine 1-20:0-2-18:3-phosphatidylethanolamine C43H80NO8P 769 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OCC[NH3+])[O-] ORRMWFBUBWOGBF-QYKSGGSCSA-N HMDB09227 InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21,41H,3-5,7,9-11,13,15-17,19-20,22-40,44H2,1-2H3,(H,47,48)/b8-6-,14-12-,21-18- CPD-8385 cpd25223 MNXM32606 1-(11Z-eicosenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine 1-(11Z-eicosenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine C43H78NO8P 767 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OCC[NH3+])[O-] YOMRACGWJSDOIN-PITZWMLNSA-N HMDB09260 InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21,41H,3-5,7,9-11,13,15-16,20,22-40,44H2,1-2H3,(H,47,48)/b8-6-,14-12-,19-17-,21-18- CPD-8386 cpd25224 MNXM32611 1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine 1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine C43H78NO8P 767 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCC[NH3+])[O-] WRUBGMUVEQZROH-QWRCKZSHSA-N HMDB09291 InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21,41H,3-10,15-16,20,22-40,44H2,1-2H3,(H,47,48)/b13-11-,14-12-,19-17-,21-18- CPD-8387 cpd25225 MNXM32616 1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine 1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine C43H76NO8P 765 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OCC[NH3+])[O-] AWJMEKMEOPNUNJ-ICMWVQSYSA-N HMDB09293 InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21,41H,3-5,7,9-10,15-16,20,22-40,44H2,1-2H3,(H,47,48)/b8-6-,13-11-,14-12-,19-17-,21-18- CPD-8388 cpd25226 MNXM32621 1-(11Z,14Z,17Z-eicosatrienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine 1-(11Z,14Z,17Z-eicosatrienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine C43H74NO8P 763 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OCC[NH3+])[O-] OAANPOGJTAKRMX-VBJJEHBKSA-N InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21,41H,3-4,9-10,15-16,20,22-40,44H2,1-2H3,(H,47,48)/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18- cpd25227 MNXM32625 1-22:0-2-18:2-phosphatidylethanolamine 1-22:0-2-18:2-phosphatidylethanolamine C45H86NO8P 799 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCC[NH3+])[O-] UKSDTIJAYBAFLE-FTXUBOSRSA-N HMDB09489 InChI=1S/C45H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h12,14,18,23,43H,3-11,13,15-17,19-22,24-42,46H2,1-2H3,(H,49,50)/b14-12-,23-18- CPD-8390 cpd25228 MNXM32628 1-22:0-2-18:3-phosphatidylethanolamine 1-22:0-2-18:3-phosphatidylethanolamine C45H84NO8P 797 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OCC[NH3+])[O-] YPNBTCGXMZRYQA-RCFYAYCCSA-N HMDB09491 InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,23,43H,3-5,7,9-11,13,15-17,19-22,24-42,46H2,1-2H3,(H,49,50)/b8-6-,14-12-,23-18- CPD-8391 cpd25229 MNXM32635 1-24:0-2-18:2-phosphatidylethanolamine 1-24:0-2-18:2-phosphatidylethanolamine C47H90NO8P 827 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCC[NH3+])[O-] QYPGZEKPAXTRRT-UDKQUHOISA-N HMDB09720 InChI=1S/C47H90NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h12,14,18,25,45H,3-11,13,15-17,19-24,26-44,48H2,1-2H3,(H,51,52)/b14-12-,25-18- CPD-8392 cpd25230 MNXM32637 1-24:0-2-18:3-phosphatidylethanolamine 1-24:0-2-18:3-phosphatidylethanolamine C47H88NO8P 825 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OCC[NH3+])[O-] DRPHJUQOHGTYDX-IIINXBBISA-N HMDB09722 InChI=1S/C47H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,25,45H,3-5,7,9-11,13,15-17,19-24,26-44,48H2,1-2H3,(H,51,52)/b8-6-,14-12-,25-18- CPD-8393 cpd25231 MNXM32639 1-(15Z-tetracosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine 1-(15Z-tetracosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine C47H88NO8P 825 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCC[NH3+])[O-] BCNDGUIVFJJLQK-KBJFVQRCSA-N HMDB09753 InChI=1S/C47H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h12,14,17-19,25,45H,3-11,13,15-16,20-24,26-44,48H2,1-2H3,(H,51,52)/b14-12-,19-17-,25-18- CPD-8394 cpd25232 MNXM32641 1-(15Z-tetracosenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine 1-(15Z-tetracosenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine C47H86NO8P 823 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OCC[NH3+])[O-] ZSZUMTHLGQVSNA-UIAPBGNPSA-N HMDB09755 InChI=1S/C47H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,25,45H,3-5,7,9-11,13,15-16,20-24,26-44,48H2,1-2H3,(H,51,52)/b8-6-,14-12-,19-17-,25-18- CPD-8395 cpd25233 MNXM32589 1-20:0-2-18:1-phosphatidylserine 1-20:0-2-18:1-phosphatidylserine C44H83NO10P 817 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-] OBVIJGGEHHPAMK-UZYVYHOESA-M InChI=1S/C44H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h18,21,40-41H,3-17,19-20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b21-18- CPD-8396 cpd25234 MNXM32592 1-20:0-2-18:2-phosphatidylserine 1-20:0-2-18:2-phosphatidylserine C44H81NO10P 815 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-] MBVNMGSYVTUTBM-ZARCXLEVSA-M InChI=1S/C44H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,40-41H,3-11,13,15-17,19-20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b14-12-,21-18- CPD-8397 cpd25235 MNXM32597 1-20:0-2-18:3-phosphatidylserine 1-20:0-2-18:3-phosphatidylserine C44H79NO10P 813 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-] YADPLOXKGSZJMY-QYKSGGSCSA-M InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21,40-41H,3-5,7,9-11,13,15-17,19-20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b8-6-,14-12-,21-18- CPD-8398 cpd25236 MNXM32602 1-(11Z-eicosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoserine 1-(11Z-eicosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoserine C44H79NO10P 813 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-] FCLNGSFLMPNUCH-FSZVMMKHSA-M InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21,40-41H,3-11,13,15-16,20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b14-12-,19-17-,21-18- cpd25237 MNXM32607 1-(11Z-eicosenoyl)-2-(9Z,12Z,15Z-octadecadienoyl)-sn-glycero-3-phosphoserine 1-(11Z-eicosenoyl)-2-(9Z,12Z,15Z-octadecadienoyl)-sn-glycero-3-phosphoserine C44H77NO10P 811 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-] QREHMAHNWVVNGX-PITZWMLNSA-M InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21,40-41H,3-5,7,9-11,13,15-16,20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b8-6-,14-12-,19-17-,21-18- cpd25238 MNXM32612 1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphoserine 1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphoserine C44H77NO10P 811 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-] NNYPFOOHJLLINH-QWRCKZSHSA-M InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21,40-41H,3-10,15-16,20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b13-11-,14-12-,19-17-,21-18- cpd25239 MNXM32617 1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z,15Z-octadecadienoyl)-sn-glycero-3-phosphoserine 1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z,15Z-octadecadienoyl)-sn-glycero-3-phosphoserine C44H75NO10P 809 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-] QVNDUFCXLAYJIL-ICMWVQSYSA-M InChI=1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21,40-41H,3-5,7,9-10,15-16,20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b8-6-,13-11-,14-12-,19-17-,21-18- cpd25240 MNXM32622 1-(11Z,14Z,17Z-eicosatrienoyl)-2-(9Z,12Z,15Z-octadecadienoyl)-sn-glycero-3-phosphoserine 1-(11Z,14Z,17Z-eicosatrienoyl)-2-(9Z,12Z,15Z-octadecadienoyl)-sn-glycero-3-phosphoserine C44H73NO10P 807 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-] NGXDZRGVXNXWSW-VBJJEHBKSA-M InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21,40-41H,3-4,9-10,15-16,20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18- cpd25241 MNXM32623 1-22:0-2-18:1-phosphatidylserine 1-22:0-2-18:1-phosphatidylserine C46H87NO10P 845 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-] KFQGFVMICAOVBD-NKFKGCMQSA-M InChI=1S/C46H88NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h18,23,42-43H,3-17,19-22,24-41,47H2,1-2H3,(H,50,51)(H,52,53)/p-1/b23-18- CPD-8404 cpd25242 MNXM32626 1-22:0-2-18:2-phosphatidylserine 1-22:0-2-18:2-phosphatidylserine C46H85NO10P 843 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-] SQHCYMMQODRUKO-FTXUBOSRSA-M InChI=1S/C46H86NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h12,14,18,23,42-43H,3-11,13,15-17,19-22,24-41,47H2,1-2H3,(H,50,51)(H,52,53)/p-1/b14-12-,23-18- CPD-8405 cpd25243 MNXM32629 1-22:0-2-18:3-phosphatidylserine 1-22:0-2-18:3-phosphatidylserine C46H83NO10P 841 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-] QTDUQVOOXVVTTB-RCFYAYCCSA-M InChI=1S/C46H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,23,42-43H,3-5,7,9-11,13,15-17,19-22,24-41,47H2,1-2H3,(H,50,51)(H,52,53)/p-1/b8-6-,14-12-,23-18- CPD-8406 cpd25244 MNXM32632 1-(13Z-docosenoyl)-2-(9Z,12Z,15Z-octadecadienoyl)-sn-glycero-3-phosphoserine 1-(13Z-docosenoyl)-2-(9Z,12Z,15Z-octadecadienoyl)-sn-glycero-3-phosphoserine C46H81NO10P 839 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-] FNWGIGDCUCAAAJ-OUQWZLJOSA-M InChI=1S/C46H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,23,42-43H,3-5,7,9-11,13,15-16,20-22,24-41,47H2,1-2H3,(H,50,51)(H,52,53)/p-1/b8-6-,14-12-,19-17-,23-18- cpd25245 MNXM32634 1-24:0-2-18:1-phosphatidylserine 1-24:0-2-18:1-phosphatidylserine C48H91NO10P 873 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-] GXJDSBDSGLNXDP-BWAHOGKJSA-M InChI=1S/C48H92NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h18,25,44-45H,3-17,19-24,26-43,49H2,1-2H3,(H,52,53)(H,54,55)/p-1/b25-18- CPD-8408 cpd25246 MNXM32636 1-24:0-2-18:2-phosphatidylserine 1-24:0-2-18:2-phosphatidylserine C48H89NO10P 871 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-] GTPJWZAJNFLGQE-UDKQUHOISA-M InChI=1S/C48H90NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h12,14,18,25,44-45H,3-11,13,15-17,19-24,26-43,49H2,1-2H3,(H,52,53)(H,54,55)/p-1/b14-12-,25-18- CPD-8409 cpd25247 MNXM8461 CPD-841 CPD-841 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)N[C@@H]1[C@@H](O)O[C@@H]([C@H]([C@@H]1O)O)COP(=O)([O-])[O-] CPD-841 cpd25248 MNXM32638 1-24:0-2-18:3-phosphatidylserine 1-24:0-2-18:3-phosphatidylserine C48H87NO10P 869 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-] SQVLTCNSUAJVHJ-IIINXBBISA-M InChI=1S/C48H88NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,25,44-45H,3-5,7,9-11,13,15-17,19-24,26-43,49H2,1-2H3,(H,52,53)(H,54,55)/p-1/b8-6-,14-12-,25-18- CPD-8410 cpd25249 MNXM32640 1-(15Z-tetracosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoserine 1-(15Z-tetracosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoserine C48H87NO10P 869 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-] SSONGDJPEYFYCL-KBJFVQRCSA-M InChI=1S/C48H88NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h12,14,17-19,25,44-45H,3-11,13,15-16,20-24,26-43,49H2,1-2H3,(H,52,53)(H,54,55)/p-1/b14-12-,19-17-,25-18- cpd25250 MNXM32643 1-26:0-2-18:2-phosphatidylserine 1-26:0-2-18:2-phosphatidylserine C50H93NO10P 899 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-] AVAZXVGXHIJYLL-UVHDZWHOSA-M InChI=1S/C50H94NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h12,14,18,27,46-47H,3-11,13,15-17,19-26,28-45,51H2,1-2H3,(H,54,55)(H,56,57)/p-1/b14-12-,27-18- CPD-8412 cpd25251 MNXM32644 1-26:0-2-18:3-phosphatidylserine 1-26:0-2-18:3-phosphatidylserine C50H91NO10P 897 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-] FPFDKLNCDGPEJK-SKPPXUISSA-M InChI=1S/C50H92NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,27,46-47H,3-5,7,9-11,13,15-17,19-26,28-45,51H2,1-2H3,(H,54,55)(H,56,57)/p-1/b8-6-,14-12-,27-18- CPD-8413 cpd25252 MNXM32594 1-20:0-2-18:3-monogalactosyldiacylglycerol 1-20:0-2-18:3-monogalactosyldiacylglycerol C47H84O10 808 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O STRLTNHXYYRBAL-QYKSGGSCSA-N InChI=1S/C47H84O10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21,40-41,44-48,51-53H,3-5,7,9-11,13,15-17,19-20,22-39H2,1-2H3/b8-6-,14-12-,21-18- CPD-8414 cpd25253 MNXM204916 1-(11Z-eicosenoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol 1-(11Z-eicosenoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol C47H84O10 808 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O STYROSBXCMJWTP-FSZVMMKHSA-N InChI=1S/C47H84O10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21,40-41,44-48,51-53H,3-11,13,15-16,20,22-39H2,1-2H3/b14-12-,19-17-,21-18- cpd25254 MNXM204796 1-(11Z-eicosenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol 1-(11Z-eicosenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol C47H82O10 806 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O RFISTGNMPQFAGY-PITZWMLNSA-N InChI=1S/C47H82O10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21,40-41,44-48,51-53H,3-5,7,9-11,13,15-16,20,22-39H2,1-2H3/b8-6-,14-12-,19-17-,21-18- cpd25255 MNXM201502 1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol 1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol C47H82O10 806 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O KBFFMOUGPCKKNN-QWRCKZSHSA-N InChI=1S/C47H82O10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21,40-41,44-48,51-53H,3-10,15-16,20,22-39H2,1-2H3/b13-11-,14-12-,19-17-,21-18- cpd25256 MNXM201384 1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol 1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol C47H80O10 804 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O RNGKHZPXUIWJKS-ICMWVQSYSA-N InChI=1S/C47H80O10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21,40-41,44-48,51-53H,3-5,7,9-10,15-16,20,22-39H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,21-18- cpd25257 MNXM199277 1-(11Z,14Z,17Z-eicosatrienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol 1-(11Z,14Z,17Z-eicosatrienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol C47H78O10 802 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O BSJYVSJVSCNAMN-VBJJEHBKSA-N InChI=1S/C47H78O10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21,40-41,44-48,51-53H,3-4,9-10,15-16,20,22-39H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18- cpd25258 MNXM32598 1-(11Z-eicosenoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol 1-(11Z-eicosenoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol C53H94O15 970 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[CH](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO[CH]1O[CH](CO[CH]2O[CH](CO)[CH]([CH]([CH]2O)O)O)[CH]([CH]([CH]1O)O)O JRVGRZKNPYWDJL-FSZVMMKHSA-N InChI=1S/C53H94O15/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-44(55)63-38-41(66-45(56)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)39-64-52-51(62)49(60)47(58)43(68-52)40-65-53-50(61)48(59)46(57)42(37-54)67-53/h12,14,17-19,21,41-43,46-54,57-62H,3-11,13,15-16,20,22-40H2,1-2H3/b14-12-,19-17-,21-18- CPD-8420 cpd25259 MNXM32593 1-20:0-2-18:3-digalactosyldiacylglycerol 1-20:0-2-18:3-digalactosyldiacylglycerol C53H94O15 970 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCC(=O)OC[CH](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO[CH]1O[CH](CO[CH]2O[CH](CO)[CH]([CH]([CH]2O)O)O)[CH]([CH]([CH]1O)O)O AZIYMOQTLKCLCR-QYKSGGSCSA-N InChI=1S/C53H94O15/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-44(55)63-38-41(66-45(56)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)39-64-52-51(62)49(60)47(58)43(68-52)40-65-53-50(61)48(59)46(57)42(37-54)67-53/h6,8,12,14,18,21,41-43,46-54,57-62H,3-5,7,9-11,13,15-17,19-20,22-40H2,1-2H3/b8-6-,14-12-,21-18- CPD-8421 cpd25260 MNXM204795 1-(11Z-eicosenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol 1-(11Z-eicosenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol C53H92O15 968 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O RHFVMXCXPUFTQI-PITZWMLNSA-N InChI=1S/C53H92O15/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-44(55)63-38-41(66-45(56)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)39-64-52-51(62)49(60)47(58)43(68-52)40-65-53-50(61)48(59)46(57)42(37-54)67-53/h6,8,12,14,17-19,21,41-43,46-54,57-62H,3-5,7,9-11,13,15-16,20,22-40H2,1-2H3/b8-6-,14-12-,19-17-,21-18- cpd25261 MNXM201501 1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol 1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol C53H92O15 968 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O RPKITLPVMBBYBR-QWRCKZSHSA-N InChI=1S/C53H92O15/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-44(55)63-38-41(66-45(56)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)39-64-52-51(62)49(60)47(58)43(68-52)40-65-53-50(61)48(59)46(57)42(37-54)67-53/h11-14,17-19,21,41-43,46-54,57-62H,3-10,15-16,20,22-40H2,1-2H3/b13-11-,14-12-,19-17-,21-18- cpd25262 MNXM201383 1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol 1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol C53H90O15 966 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O XDZWXEXAMRUDOI-ICMWVQSYSA-N InChI=1S/C53H90O15/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-44(55)63-38-41(66-45(56)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)39-64-52-51(62)49(60)47(58)43(68-52)40-65-53-50(61)48(59)46(57)42(37-54)67-53/h6,8,11-14,17-19,21,41-43,46-54,57-62H,3-5,7,9-10,15-16,20,22-40H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,21-18- cpd25263 MNXM199276 1-(11Z,14Z,17Z-eicosatrienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol 1-(11Z,14Z,17Z-eicosatrienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol C53H88O15 964 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O BBUVNCVXFZWFLK-VBJJEHBKSA-N InChI=1S/C53H88O15/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-44(55)63-38-41(66-45(56)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)39-64-52-51(62)49(60)47(58)43(68-52)40-65-53-50(61)48(59)46(57)42(37-54)67-53/h5-8,11-14,17-19,21,41-43,46-54,57-62H,3-4,9-10,15-16,20,22-40H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18- cpd25264 MNXM14685 4,8-sphingadienine 4,8-sphingadienine C18H36NO2 297 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCCCCCCCC/C=C/CC/C=C/[C@H]([C@H](CO)[NH3+])O RTQVJTLVVBJRJG-SEXYCKHXSA-O 72758;72800 InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h10-11,14-15,17-18,20-21H,2-9,12-13,16,19H2,1H3/p+1/b11-10+,15-14+/t17-,18+/m0/s1 CPD-8427 cpd25265 MNXM31182 (4E,8Z)-sphingadienine-18:0, ceramide (4E,8Z)-sphingadienine-18:0, ceramide C36H69NO3 563 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](/C=C/CC/C=C\CCCCCCCCC)O)CO WNPWDGNHTKGEDS-VZDSUTIGSA-N InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h21,23,29,31,34-35,38-39H,3-20,22,24-28,30,32-33H2,1-2H3,(H,37,40)/b23-21-,31-29+/t34-,35+/m0/s1 CPD-8428 cpd25266 MNXM63182 4,8-sphingadienine-2-hydroxy-11:0, ceramide 4,8-sphingadienine-2-hydroxy-11:0, ceramide C29H55NO4 481 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCC/C=C/CC/C=C/[C@H]([C@@H](NC(=O)[C@H](CCCCCCCCC)O)CO)O BJOOZVRXQJKFLX-NEFPZFIQSA-N InChI=1S/C29H55NO4/c1-3-5-7-9-11-12-13-14-15-16-18-19-21-23-27(32)26(25-31)30-29(34)28(33)24-22-20-17-10-8-6-4-2/h15-16,21,23,26-28,31-33H,3-14,17-20,22,24-25H2,1-2H3,(H,30,34)/b16-15+,23-21+/t26-,27+,28-/m0/s1 CPD-8429 cpd25267 MNXM63149 4,8-sphingadienine-2-hydroxy-12:0, ceramide 4,8-sphingadienine-2-hydroxy-12:0, ceramide C30H57NO4 495 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCC/C=C/CC/C=C/[C@H]([C@@H](NC(=O)[C@H](CCCCCCCCCC)O)CO)O POOOTUBYIGVPQB-GFTMGNORSA-N InChI=1S/C30H57NO4/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-28(33)27(26-32)31-30(35)29(34)25-23-21-18-12-10-8-6-4-2/h16-17,22,24,27-29,32-34H,3-15,18-21,23,25-26H2,1-2H3,(H,31,35)/b17-16+,24-22+/t27-,28+,29-/m0/s1 CPD-8430 cpd25268 MNXM63180 4,8-sphingadienine-2-hydroxy-13:0, ceramide 4,8-sphingadienine-2-hydroxy-13:0, ceramide C31H59NO4 509 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCC[C@@H](C(=O)N[C@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)CO)O NFZHZBZONXPYAQ-FQCADPMKSA-N InChI=1S/C31H59NO4/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(34)28(27-33)32-31(36)30(35)26-24-22-20-17-12-10-8-6-4-2/h16,18,23,25,28-30,33-35H,3-15,17,19-22,24,26-27H2,1-2H3,(H,32,36)/b18-16+,25-23+/t28-,29+,30-/m0/s1 CPD-8431 cpd25269 MNXM63176 4,8-sphingadienine-2-hydroxy-14:0, ceramide 4,8-sphingadienine-2-hydroxy-14:0, ceramide C32H61NO4 523 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCC[C@@H](C(=O)N[C@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)CO)O OXGAGPAURVYCEQ-XFROVPJWSA-N InChI=1S/C32H61NO4/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-30(35)29(28-34)33-32(37)31(36)27-25-23-21-18-14-12-10-8-6-4-2/h17,19,24,26,29-31,34-36H,3-16,18,20-23,25,27-28H2,1-2H3,(H,33,37)/b19-17+,26-24+/t29-,30+,31-/m0/s1 CPD-8432 cpd25270 MNXM63170 4,8-sphingadienine-2-hydroxy-15:0, ceramide 4,8-sphingadienine-2-hydroxy-15:0, ceramide C33H63NO4 537 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC[C@@H](C(=O)N[C@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)CO)O BKSGURPARYMZLY-GYTDHAPSSA-N InChI=1S/C33H63NO4/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(36)30(29-35)34-33(38)32(37)28-26-24-22-20-17-14-12-10-8-6-4-2/h18-19,25,27,30-32,35-37H,3-17,20-24,26,28-29H2,1-2H3,(H,34,38)/b19-18+,27-25+/t30-,31+,32-/m0/s1 CPD-8433 cpd25271 MNXM63158 4,8-sphingadienine-2-hydroxy-16:0, ceramide 4,8-sphingadienine-2-hydroxy-16:0, ceramide C34H65NO4 551 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC[C@@H](C(=O)N[C@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)CO)O BGCIWBMYVKHZNX-RDAYETSBSA-N InChI=1S/C34H65NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-32(37)31(30-36)35-34(39)33(38)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,31-33,36-38H,3-18,21-25,27,29-30H2,1-2H3,(H,35,39)/b20-19+,28-26+/t31-,32+,33-/m0/s1 CPD-8434 cpd25272 MNXM63166 4,8-sphingadienine-2-hydroxy-18:0, ceramide 4,8-sphingadienine-2-hydroxy-18:0, ceramide C36H69NO4 579 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)CO)O FLDOHWSTFPNSFC-MSLJYDQLSA-N InChI=1S/C36H69NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(40)36(41)37-33(32-38)34(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,33-35,38-40H,3-19,21,23-27,29,31-32H2,1-2H3,(H,37,41)/b22-20+,30-28+/t33-,34+,35-/m0/s1 CPD-8435 cpd25273 MNXM63164 4,8-sphingadienine-2-hydroxy-19:0, ceramide 4,8-sphingadienine-2-hydroxy-19:0, ceramide C37H71NO4 593 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)CO)O JDFFHSAZHLSUGB-AXEFNBKCSA-N InChI=1S/C37H71NO4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(41)37(42)38-34(33-39)35(40)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h21,23,29,31,34-36,39-41H,3-20,22,24-28,30,32-33H2,1-2H3,(H,38,42)/b23-21+,31-29+/t34-,35+,36-/m0/s1 CPD-8436 cpd25274 MNXM63160 4,8-sphingadienine-2-hydroxy-20:0, ceramide 4,8-sphingadienine-2-hydroxy-20:0, ceramide C38H73NO4 607 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)CO)O VEFFHOUFMFSQDR-VHDDQTJGSA-N InChI=1S/C38H73NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-37(42)38(43)39-35(34-40)36(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h22,24,30,32,35-37,40-42H,3-21,23,25-29,31,33-34H2,1-2H3,(H,39,43)/b24-22+,32-30+/t35-,36+,37-/m0/s1 CPD-8437 cpd25275 MNXM63153 4,8-sphingadienine-2-hydroxy-21:0, ceramide 4,8-sphingadienine-2-hydroxy-21:0, ceramide C39H75NO4 621 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)CO)O GCMHFZXSFGXOEE-GBHBHWIUSA-N InChI=1S/C39H75NO4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(43)39(44)40-36(35-41)37(42)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h23,25,31,33,36-38,41-43H,3-22,24,26-30,32,34-35H2,1-2H3,(H,40,44)/b25-23+,33-31+/t36-,37+,38-/m0/s1 CPD-8438 cpd25276 MNXM63147 4,8-sphingadienine-2-hydroxy-22:0, ceramide 4,8-sphingadienine-2-hydroxy-22:0, ceramide C40H77NO4 635 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)CO)O CDXFXTJQNXLRGQ-RYBCZLINSA-N InChI=1S/C40H77NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-39(44)40(45)41-37(36-42)38(43)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h24,26,32,34,37-39,42-44H,3-23,25,27-31,33,35-36H2,1-2H3,(H,41,45)/b26-24+,34-32+/t37-,38+,39-/m0/s1 CPD-8439 cpd25277 MNXM63178 4,8-sphingadienine-2-hydroxy-23:0, ceramide 4,8-sphingadienine-2-hydroxy-23:0, ceramide C41H79NO4 649 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)CO)O HDOAFAWPMSBHGT-NCEPXBPKSA-N InChI=1S/C41H79NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(45)41(46)42-38(37-43)39(44)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h25,27,33,35,38-40,43-45H,3-24,26,28-32,34,36-37H2,1-2H3,(H,42,46)/b27-25+,35-33+/t38-,39+,40-/m0/s1 CPD-8440 cpd25278 MNXM63172 4,8-sphingadienine-2-hydroxy-24:0, ceramide 4,8-sphingadienine-2-hydroxy-24:0, ceramide C42H81NO4 663 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)CO)O LFXYMUVNQLVMDF-LSWBCFFHSA-N InChI=1S/C42H81NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(46)42(47)43-39(38-44)40(45)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h26,28,34,36,39-41,44-46H,3-25,27,29-33,35,37-38H2,1-2H3,(H,43,47)/b28-26+,36-34+/t39-,40+,41-/m0/s1 CPD-8441 cpd25279 MNXM63168 4,8-sphingadienine-2-hydroxy-25:0, ceramide 4,8-sphingadienine-2-hydroxy-25:0, ceramide C43H83NO4 677 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)CO)O OSIOUSNLYOATQC-KQHSRQCRSA-N InChI=1S/C43H83NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(47)43(48)44-40(39-45)41(46)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h27,29,35,37,40-42,45-47H,3-26,28,30-34,36,38-39H2,1-2H3,(H,44,48)/b29-27+,37-35+/t40-,41+,42-/m0/s1 CPD-8442 cpd25280 MNXM63154 4,8-sphingadienine-2-hydroxy-26:0, ceramide 4,8-sphingadienine-2-hydroxy-26:0, ceramide C44H85NO4 691 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)CO)O ALFGKGZXMIJVQE-PHSQLSBUSA-N InChI=1S/C44H85NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(48)44(49)45-41(40-46)42(47)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h28,30,36,38,41-43,46-48H,3-27,29,31-35,37,39-40H2,1-2H3,(H,45,49)/b30-28+,38-36+/t41-,42+,43-/m0/s1 CPD-8443 cpd25281 MNXM107120 N-octadecanoyl-4-hydroxysphinganine N-octadecanoyl-4-hydroxysphinganine C36H73NO4 583 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)CO IEZRNEGTKRQRFV-LFBNJJMOSA-N 67035 InChI=1S/C36H73NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h33-34,36,38-39,41H,3-32H2,1-2H3,(H,37,40)/t33-,34+,36-/m0/s1 CPD-8446 cpd25282 MNXM573720 N-(2-hydroxyundecanoyl)-4-hydroxysphinganine N-(2-hydroxyundecanoyl)-4-hydroxysphinganine C29H59NO5 501 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC[C@H]([C@H]([C@@H](NC(=O)[CH](CCCCCCCCC)O)CO)O)O LFGWTSNJVUCYAA-UHFFFAOYSA-N InChI=1S/C29H59NO5/c1-3-5-7-9-11-12-13-14-15-17-18-20-22-26(32)28(34)25(24-31)30-29(35)27(33)23-21-19-16-10-8-6-4-2/h25-28,31-34H,3-24H2,1-2H3,(H,30,35) cpd25283 MNXM573694 N-(2-hydroxydodecanoyl)-4-hydroxysphinganine N-(2-hydroxydodecanoyl)-4-hydroxysphinganine C30H61NO5 515 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC[C@H]([C@H]([C@@H](NC(=O)[CH](CCCCCCCCCC)O)CO)O)O JJAZXIBNMHUGFX-UHFFFAOYSA-N InChI=1S/C30H61NO5/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-27(33)29(35)26(25-32)31-30(36)28(34)24-22-20-17-12-10-8-6-4-2/h26-29,32-35H,3-25H2,1-2H3,(H,31,36) cpd25284 MNXM573719 N-(2-hydroxytridecanoyl)-4-hydroxysphinganine N-(2-hydroxytridecanoyl)-4-hydroxysphinganine C31H63NO5 529 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC[C@H]([C@H]([C@@H](NC(=O)[CH](CCCCCCCCCCC)O)CO)O)O YELIPOKKMDESCH-UHFFFAOYSA-N InChI=1S/C31H63NO5/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-28(34)30(36)27(26-33)32-31(37)29(35)25-23-21-19-16-12-10-8-6-4-2/h27-30,33-36H,3-26H2,1-2H3,(H,32,37) cpd25285 MNXM106966 N-(2-hydroxytetradecanoyl)-4-hydroxysphinganine N-(2-hydroxytetradecanoyl)-4-hydroxysphinganine C32H65NO5 543 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC[C@H]([C@H]([C@@H](NC(=O)[CH](CCCCCCCCCCCC)O)CO)O)O WSGDXSYLEUNHJC-LRBNLHMASA-N 67048 InChI=1S/C32H65NO5/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-29(35)31(37)28(27-34)33-32(38)30(36)26-24-22-20-17-14-12-10-8-6-4-2/h28-31,34-37H,3-27H2,1-2H3,(H,33,38)/t28-,29+,30?,31-/m0/s1 CPD-8450 cpd25286 MNXM573709 N-(2-hydroxypentadecanoyl)-4-hydroxysphinganine N-(2-hydroxypentadecanoyl)-4-hydroxysphinganine C33H67NO5 557 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC[C@H]([C@H]([C@@H](NC(=O)[CH](CCCCCCCCCCCCC)O)CO)O)O GBZONYOEPVAVLC-UHFFFAOYSA-N InChI=1S/C33H67NO5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-30(36)32(38)29(28-35)34-33(39)31(37)27-25-23-21-19-16-14-12-10-8-6-4-2/h29-32,35-38H,3-28H2,1-2H3,(H,34,39) cpd25287 MNXM106918 N-(2-hydroxyhexadecanoyl)-4-hydroxysphinganine N-(2-hydroxyhexadecanoyl)-4-hydroxysphinganine C34H69NO5 571 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC[CH](C(=O)N[C@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)CO)O RHIXBFQKTNYVCX-KHDKDNTOSA-N 67044 InChI=1S/C34H69NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31(37)33(39)30(29-36)35-34(40)32(38)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-33,36-39H,3-29H2,1-2H3,(H,35,40)/t30-,31+,32?,33-/m0/s1 CPD-8452 cpd25288 MNXM106945 N-(2-hydroxyoctadecanoyl)-4-hydroxysphinganine N-(2-hydroxyoctadecanoyl)-4-hydroxysphinganine C36H73NO5 599 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC[CH](C(=O)N[C@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)CO)O BBAFBDLICMHBNU-MFZOPHKMSA-N 67041 InChI=1S/C36H73NO5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34(40)36(42)37-32(31-38)35(41)33(39)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h32-35,38-41H,3-31H2,1-2H3,(H,37,42)/t32-,33+,34?,35-/m0/s1 CPD-8453 cpd25289 MNXM573708 N-(2-hydroxynonadecanoyl)-4-hydroxysphinganine N-(2-hydroxynonadecanoyl)-4-hydroxysphinganine C37H75NO5 613 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCC[CH](C(=O)N[C@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)CO)O BMTREWGCAFXASG-UHFFFAOYSA-N InChI=1S/C37H75NO5/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(41)37(43)38-33(32-39)36(42)34(40)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h33-36,39-42H,3-32H2,1-2H3,(H,38,43) cpd25290 MNXM573707 N-(2-hydroxyicosanoyl)-4-hydroxysphinganine N-(2-hydroxyicosanoyl)-4-hydroxysphinganine C38H77NO5 627 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC[CH](C(=O)N[C@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)CO)O RYCCNLKFNBMCIU-UHFFFAOYSA-N InChI=1S/C38H77NO5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-36(42)38(44)39-34(33-40)37(43)35(41)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h34-37,40-43H,3-33H2,1-2H3,(H,39,44) cpd25291 MNXM106873 N-(2-hydroxydocosanoyl)-4-hydroxysphinganine N-(2-hydroxydocosanoyl)-4-hydroxysphinganine C40H81NO5 655 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCC[CH](C(=O)N[C@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)CO)O XJDLBNONNWFVMN-JTSUEBPGSA-N HMDB35469 67025 InChI=1S/C40H81NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-38(44)40(46)41-36(35-42)39(45)37(43)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h36-39,42-45H,3-35H2,1-2H3,(H,41,46)/t36-,37+,38?,39-/m0/s1 CPD-8456 cpd25292 MNXM158314 N-(2-hydroxytricosanoyl)-4-hydroxysphinganine N-(2-hydroxytricosanoyl)-4-hydroxysphinganine C41H83NO5 669 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCC[CH](C(=O)N[C@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)CO)O LXCDJSOYWPJYDC-UHFFFAOYSA-N HMDB35470 InChI=1S/C41H83NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(45)41(47)42-37(36-43)40(46)38(44)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-40,43-46H,3-36H2,1-2H3,(H,42,47) cpd25293 MNXM573718 N-(2-hydroxytetracosanoyl)-4-hydroxysphinganine N-(2-hydroxytetracosanoyl)-4-hydroxysphinganine C42H85NO5 683 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)CO)O ZFUXWVVVWGWGPQ-XRFUAQTBSA-N InChI=1S/C42H85NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h38-41,44-47H,3-37H2,1-2H3,(H,43,48)/t38-,39+,40-,41-/m0/s1 CPD-8458 cpd25294 MNXM158313 N-(2-hydroxypentacosanoyl)-4-hydroxysphinganine N-(2-hydroxypentacosanoyl)-4-hydroxysphinganine C43H87NO5 697 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCC[CH](C(=O)N[C@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)CO)O YADUGDLSXPPFIP-UHFFFAOYSA-N HMDB35471 InChI=1S/C43H87NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(47)43(49)44-39(38-45)42(48)40(46)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-42,45-48H,3-38H2,1-2H3,(H,44,49) cpd25295 MNXM573706 N-(2-hydroxyhexacosanoyl)-4-hydroxysphinganine N-(2-hydroxyhexacosanoyl)-4-hydroxysphinganine C44H89NO5 711 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCC[CH](C(=O)N[CH]([CH]([CH](CCCCCCCCCCCCCC)O)O)CO)O XNLFLZXNXQVPII-UHFFFAOYSA-N HMDB35472 InChI=1S/C44H89NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(48)44(50)45-40(39-46)43(49)41(47)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-43,46-49H,3-39H2,1-2H3,(H,45,50) cpd25296 MNXM84049 geddate geddate C34H67O2 508 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] UTGPYHWDXYRYGT-UHFFFAOYSA-M 76027;76216 InChI=1S/C34H68O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34(35)36/h2-33H2,1H3,(H,35,36)/p-1 CPD-8461 cpd25297 MNXM51574 dotriacontanoate dotriacontanoate C32H63O2 480 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] ICAIHSUWWZJGHD-UHFFFAOYSA-M 76024;76215 InChI=1S/C32H64O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34/h2-31H2,1H3,(H,33,34)/p-1 CPD-8463 cpd25298 MNXM33829 19-octacosenal 19-octacosenal C28H54O 406 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C/CCCCCCCCCCCCCCCCCC=O OQRCYPXTYUJJMF-MDZDMXLPSA-N InChI=1S/C28H54O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h9-10,28H,2-8,11-27H2,1H3/b10-9+ CPD-8464 cpd25299 MNXM33799 19,22-octacosadienal 19,22-octacosadienal C28H52O 404 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C/C/C=C/CCCCCCCCCCCCCCCCCC=O AGQBZPJPEQRIHW-AVQMFFATSA-N InChI=1S/C28H52O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h6-7,9-10,28H,2-5,8,11-27H2,1H3/b7-6+,10-9+ CPD-8465 cpd25300 MNXM33586 17,20-hexacosadienal 17,20-hexacosadienal C26H48O 376 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C/C/C=C/CCCCCCCCCCCCCCCC=O STSXTQXWFWDBEQ-AVQMFFATSA-N InChI=1S/C26H48O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27/h6-7,9-10,26H,2-5,8,11-25H2,1H3/b7-6+,10-9+ CPD-8466 cpd25301 MNXM33535 16-triacontenal 16-triacontenal C30H58O 434 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCCC=O KDSXSDHBGOTNAR-CCEZHUSRSA-N InChI=1S/C30H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h14-15,30H,2-13,16-29H2,1H3/b15-14+ CPD-8467 cpd25302 MNXM33509 16,19-octacosadienal 16,19-octacosadienal C28H52O 404 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C/C/C=C/CCCCCCCCCCCCCCC=O RRJPYCAXZIJEGI-OKLKQMLOSA-N InChI=1S/C28H52O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h9-10,12-13,28H,2-8,11,14-27H2,1H3/b10-9+,13-12+ CPD-8468 cpd25303 MNXM35191 2-hydroxytridecanoate 2-hydroxytridecanoate C13H25O3 230 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCC[CH](C(=O)[O-])O KCEUZVYQPROALO-UHFFFAOYSA-M 84852 InChI=1S/C13H26O3/c1-2-3-4-5-6-7-8-9-10-11-12(14)13(15)16/h12,14H,2-11H2,1H3,(H,15,16)/p-1 CPD-8469 cpd25304 MNXM35190 2-hydroxytricosanoate 2-hydroxytricosanoate C23H45O3 370 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCC[CH](C(=O)[O-])O JZWLIRVAYJRWLN-UHFFFAOYSA-M 84316;84858 InChI=1S/C23H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23(25)26/h22,24H,2-21H2,1H3,(H,25,26)/p-1 CPD-8470 cpd25305 MNXM35184 2-hydroxypentadecanoate 2-hydroxypentadecanoate C15H29O3 258 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC[CH](C(=O)[O-])O NKASEPJANRVKDD-UHFFFAOYSA-M 84853 InChI=1S/C15H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(16)15(17)18/h14,16H,2-13H2,1H3,(H,17,18)/p-1 CPD-8473 cpd25306 MNXM35183 2-hydroxypentacosanoate 2-hydroxypentacosanoate C25H49O3 398 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCC[CH](C(=O)[O-])O CUSDWPFQTXVFJL-UHFFFAOYSA-M 84378;84860 InChI=1S/C25H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(26)25(27)28/h24,26H,2-23H2,1H3,(H,27,28)/p-1 CPD-8474 cpd25307 MNXM14262 2-hydroxyhexadecanoate 2-hydroxyhexadecanoate C16H31O3 272 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC[CH](C(=O)[O-])O JGHSBPIZNUXPLA-UHFFFAOYSA-M HMDB31057;HMDB62548 6787810 65097;65101;75927;75972 InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1 CPD-14716 cpd25308 MNXM58001 6,9-linoleate 6,9-linoleate C18H31O2 280 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\C/C=C\CCCCC(=O)[O-] ZMKDEQUXYDZSNN-UTJQPWESSA-M HMDB62238 78705;82749 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10,12-13H,2-8,11,14-17H2,1H3,(H,19,20)/p-1/b10-9-,13-12- CPD-8478 cpd25309 MNXM34927 2-anthraquinonecarboxylic acid 2-anthraquinonecarboxylic acid C15H7O4 252 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1c2cc(ccc2C(=O)c2c1cccc2)C(=O)[O-] ASDLSKCKYGVMAI-UHFFFAOYSA-M InChI=1S/C15H8O4/c16-13-9-3-1-2-4-10(9)14(17)12-7-8(15(18)19)5-6-11(12)13/h1-7H,(H,18,19)/p-1 CPD-8479 cpd25310 MNXM82866 8-[(carboxymethyl)amino]-8-oxo-octanoic acid 8-[(carboxymethyl)amino]-8-oxo-octanoic acid C10H15NO5 231 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(NCC(=O)[O-])CCCCCCC(=O)[O-] HXATVKDSYDWTCX-UHFFFAOYSA-L HMDB00953 88811 InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)/p-2 CPD-8484 cpd25311 MNXM58400 3-Hydroxy-4-methoxybenzaldehyde 3-Hydroxy-4-methoxybenzaldehyde C8H8O3 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=Cc1ccc(c(c1)O)OC JVTZFYYHCGSXJV-UHFFFAOYSA-N InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3 CPD-8489 cpd25312 MNXM37460 4-heptacosene-2-one 4-heptacosene-2-one C27H52O 392 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCC/C=C/CC(=O)C MKBSIEWBLINFOS-OCOZRVBESA-N InChI=1S/C27H52O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(2)28/h24-25H,3-23,26H2,1-2H3/b25-24+ CPD-8492 cpd25313 MNXM37679 4-nonacosene-2-one 4-nonacosene-2-one C29H56O 420 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCC/C=C/CC(=O)C HDRJGTJDEUIPPK-CYYJNZCTSA-N InChI=1S/C29H56O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(2)30/h26-27H,3-25,28H2,1-2H3/b27-26+ CPD-8493 cpd25314 MNXM37707 4-pentacosene-2-one 4-pentacosene-2-one C25H48O 364 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCC/C=C/CC(=O)C PFMLYZOKWAYIBG-GHVJWSGMSA-N InChI=1S/C25H48O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(2)26/h22-23H,3-21,24H2,1-2H3/b23-22+ CPD-8494 cpd25315 MNXM38689 6-hentriacotene-2-one 6-hentriacotene-2-one C31H60O 448 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCC/C=C/CCCC(=O)C MFOXXIXJPXEQEN-CYYJNZCTSA-N InChI=1S/C31H60O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(2)32/h26-27H,3-25,28-30H2,1-2H3/b27-26+ CPD-8495 cpd25316 MNXM38893 6-nonacosene-2-one 6-nonacosene-2-one C29H56O 420 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCC/C=C/CCCC(=O)C RTIHXHFJDSPQDB-OCOZRVBESA-N InChI=1S/C29H56O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(2)30/h24-25H,3-23,26-28H2,1-2H3/b25-24+ CPD-8496 cpd25317 MNXM39577 9-hentriacotene-2-one 9-hentriacotene-2-one C31H60O 448 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCC/C=C/CCCCCCC(=O)C OKLRTFWIXZQBRC-WCWDXBQESA-N InChI=1S/C31H60O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(2)32/h23-24H,3-22,25-30H2,1-2H3/b24-23+ CPD-8497 cpd25318 MNXM39579 9-heptacosene-2-one 9-heptacosene-2-one C27H52O 392 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCC/C=C/CCCCCCC(=O)C RWUSFMFMOOOEOT-FMQUCBEESA-N InChI=1S/C27H52O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(2)28/h19-20H,3-18,21-26H2,1-2H3/b20-19+ CPD-8498 cpd25319 MNXM39610 9-nonacosene-2-one 9-nonacosene-2-one C29H56O 420 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCC/C=C/CCCCCCC(=O)C HCCNNQOYHKAATG-QURGRASLSA-N InChI=1S/C29H56O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(2)30/h21-22H,3-20,23-28H2,1-2H3/b22-21+ CPD-8499 cpd25320 MNXM35467 2-triacontanone 2-triacontanone C30H60O 436 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C ISKFXOKNNWWGBM-UHFFFAOYSA-N InChI=1S/C30H60O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(2)31/h3-29H2,1-2H3 CPD-8503 cpd25321 MNXM57948 (24Z)-24-Ethyl-5a-cholest-24(28)-en-3b-ol (24Z)-24-Ethyl-5a-cholest-24(28)-en-3b-ol C29H50O 414 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C(\C(C)C)/CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C CQSRUKJFZKVYCY-YXSASFKJSA-N InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,19-20,22-27,30H,8-18H2,1-6H3/b21-7- CPD-8507 cpd25322 MNXM101567 1-hexadecanoyl-sn-glycerol 1-hexadecanoyl-sn-glycerol C19H38O4 330 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O QHZLMUACJMDIAE-UHFFFAOYSA-N HMDB11564;HMDB31074 69081;75542;87252;75811 InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3 CPD-8508 cpd25323 MNXM724803 cetane cetane C16H34 226 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC DCAYPVUWAIABOU-UHFFFAOYSA-N HMDB33792 45296;32910;45292 InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3 CPD-8509 cpd25324 MNXM64856 nonacosanoate nonacosanoate C29H57O2 438 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] IHEJEKZAKSNRLY-UHFFFAOYSA-M HMDB02230 84867 InChI=1S/C29H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31/h2-28H2,1H3,(H,30,31)/p-1 CPD-8510 cpd25325 MNXM35181 2-hydroxy-29:0 fatty acid 2-hydroxy-29:0 fatty acid C29H57O3 454 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCC[CH](C(=O)[O-])O YHMOKJUCCUSAKW-UHFFFAOYSA-M InChI=1S/C29H58O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(30)29(31)32/h28,30H,2-27H2,1H3,(H,31,32)/p-1 CPD-8511 cpd25326 MNXM88197 1-tritriacontanol 1-tritriacontanol C33H68O 480 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO ZERSFCCIRKUIFX-UHFFFAOYSA-N HMDB41478 InChI=1S/C33H68O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34/h34H,2-33H2,1H3 CPD-8512 cpd25327 MNXM88196 ceromelissic acid ceromelissic acid C33H65O2 494 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] HQRWEDFDJHDPJC-UHFFFAOYSA-M InChI=1S/C33H66O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(34)35/h2-32H2,1H3,(H,34,35)/p-1 CPD-8513 cpd25328 MNXM725800 n-triacontane n-triacontane C30H62 422 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC JXTPJDDICSTXJX-UHFFFAOYSA-N 31006 InChI=1S/C30H62/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3 CPD-8514 cpd25329 MNXM36625 3-methyl-pentadecane 3-methyl-pentadecane C16H34 226 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCC[CH](CC)C FWXKCXJPHSAYMK-UHFFFAOYSA-N InChI=1S/C16H34/c1-4-6-7-8-9-10-11-12-13-14-15-16(3)5-2/h16H,4-15H2,1-3H3 CPD-8515 cpd25330 MNXM32973 1-pentatriacontanol 1-pentatriacontanol C35H72O 508 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO KOZAWTKVXJYUKG-UHFFFAOYSA-N InChI=1S/C35H72O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36/h36H,2-35H2,1H3 CPD-8516 cpd25331 MNXM32895 1-nonacosanol 1-nonacosanol C29H60O 424 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO PKBSGDQYUYBUDY-UHFFFAOYSA-N InChI=1S/C29H60O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30/h30H,2-29H2,1H3 CPD-8517 cpd25332 MNXM33461 15-nonacosanone 15-nonacosanone C29H58O 422 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCC FVKQALGTGOKSSK-UHFFFAOYSA-N HMDB33190 InChI=1S/C29H58O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29(30)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 CPD-8518 cpd25333 MNXM17339 DNA containing a base with lesion DNA containing a base with lesion null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-8521 cpd25334 MNXM16846 corresponding carbamoyl amino acid corresponding carbamoyl amino acid C9H9N2O3 194 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](c1ccccc1)NC(=O)N GIOUOHDKHHZWIQ-UHFFFAOYSA-M InChI=1S/C9H10N2O3/c10-9(14)11-7(8(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,12,13)(H3,10,11,14)/p-1 cpd25335 MNXM483971 3-D-glucuronosyl-N2-,6-disulo-beta-D-glucosamine 3-D-glucuronosyl-N2-,6-disulo-beta-D-glucosamine C12H18NO17S2 515 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@H]1NS(=O)(=O)[O-])O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C12H21NO17S2/c14-4-2(1-27-32(24,25)26)28-11(20)3(13-31(21,22)23)8(4)29-12-7(17)5(15)6(16)9(30-12)10(18)19/h2-9,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/t2-,3-,4-,5+,6+,7-,8-,9+,11-,12-/m1/s1/CRV:31.6,32.6 cpd25336 MNXM491528 AP site removed from DNA AP site removed from DNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd25337 MNXM491527 AP site on DNA created by glycosylase in repair process AP site on DNA created by glycosylase in repair process null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd25338 MNXM17349 DNA without lesion DNA without lesion null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-8534 cpd25339 MNXM16898 CPD-8536 CPD-8536 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[CH](C=C[C@@H]2O)[NH2+]Cc2cn(c3c2c(=O)[nH]c(n3)N)[C@@H]2O[C@@H]([C@H]([C@H]2O)OP(=O)(O*)[O-])COP(=O)(O*)[O-])[C@H]([C@H]([C@@H]1O)O)O CPD-8536 cpd25340 MNXM507064 CPD-8539 CPD-8539 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(=O)n(c1=O)CC[C@@H](C(=O)[O-])[NH3+])[O-] cpd25341 MNXM507065 CPD-8540 CPD-8540 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O cpd25342 MNXM11189 CPD-8541 CPD-8541 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](NC(=O)C[CH](C(=O)*)N*)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C CPD-8541 cpd25343 MNXM5887 D-galactosyl-3-(N-acetyl-beta-D-galactosaminyl)-L-serine D-galactosyl-3-(N-acetyl-beta-D-galactosaminyl)-L-serine C17H30N2O13 470 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC[C@@H](C(=O)[O-])[NH3+])[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)NC(=O)C XDMCWZFLLGVIID-GYLMZYTBSA-N InChI=1S/C17H30N2O13/c1-5(22)19-9-14(32-17-13(26)12(25)10(23)7(2-20)31-17)11(24)8(3-21)30-16(9)29-4-6(18)15(27)28/h6-14,16-17,20-21,23-26H,2-4,18H2,1H3,(H,19,22)(H,27,28)/t6-,7+,8+,9+,10-,11-,12-,13+,14+,16+,17-/m0/s1 cpd25344 MNXM507066 CPD-8548 CPD-8548 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1[CH](*)O[CH]([C@H]([C@@H]1O)O)O cpd25345 MNXM507067 CPD-8549 CPD-8549 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[CH]1OC(=O)[C@H]([C@@H]([CH]1O)O)O cpd25346 MNXM82875 CPD-8550 CPD-8550 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 33705;13690;9302 C03806 CPD-8550 cpd25347 MNXM507068 CPD-8572 CPD-8572 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@@H]([CH](O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1[NH3+])O)O)*)C(=O)* cpd25348 MNXM507069 CPD-8573 CPD-8573 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[CH]1O[C@H](CO)[C@@H]([C@@H]([CH]1NC(=O)C)O)O cpd25349 MNXM8632 CPD-8574 CPD-8574 C4H6O2 86 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CCCO1 YEJRWHAVMIAJKC-UHFFFAOYSA-N HMDB00549 42639;18871;42636 InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2 C01770 CPD-8574 cpd25350 MNXM16905 CPD-8575 CPD-8575 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[CH](CCC(=O)[O-])O 136596 CPD-8575 cpd25351 MNXM96254 CPD-8580 CPD-8580 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CCCC[NH3+] CPD-8580 cpd25352 MNXM167477 CPD-8581 CPD-8581 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH2+]CCCC[C@@H](C(=O)*)[NH2+]* CPD-8581 cpd25353 MNXM507070 CPD-8592 CPD-8592 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O cpd25354 MNXM507071 CPD-8594 CPD-8594 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O*)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)NC(=O)C cpd25355 MNXM507072 CPD-8595 CPD-8595 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O cpd25356 MNXM723442 4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholesta-8-en-3beta-ol 4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholesta-8-en-3beta-ol C30H52O2 444 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@]12CC[C@@H]([C@@]2(C)CCC2=C1CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)[C@@H](CCCC(C)C)C SJPDNXKPBQHPMZ-PUXRVUTHSA-N HMDB12160;HMDB62380 87057 InChI=1S/C30H52O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h20-22,25-26,31-32H,8-19H2,1-7H3/t21-,22-,25+,26+,28-,29-,30-/m1/s1 CPD-8607 cpd25357 MNXM723430 4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8-en-3beta-ol 4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8-en-3beta-ol C30H50O2 442 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[C@]12CC[C@@H]([C@@]2(C)CCC2=C1CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)[C@@H](CCCC(C)C)C MKMLAQLNFVFNRK-PUXRVUTHSA-N HMDB12159;HMDB62379 87060 InChI=1S/C30H50O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h19-22,25-26,32H,8-18H2,1-7H3/t21-,22-,25+,26+,28-,29-,30-/m1/s1 CPD-8608 cpd25358 MNXM6861 4,4-dimethyl-5-alpha-cholesta-8,14-dien-3-beta-ol 4,4-dimethyl-5-alpha-cholesta-8,14-dien-3-beta-ol C29H48O 412 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(CCC[C@H]([C@H]1CC=C2[C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C OGQJUYXFIOFTMA-PBJLWWPKSA-N HMDB62381 78904 InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h13,19-20,22,25-26,30H,8-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1 CPD-8609 cpd25359 MNXM10260 4alpha-hydroxymethyl-4beta-methyl-5alpha-cholesta-8-en-3beta-ol 4alpha-hydroxymethyl-4beta-methyl-5alpha-cholesta-8-en-3beta-ol C29H50O2 430 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CCC1=C2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(C)C)C)C)C UVSRXDFMOZKKGE-WKYRUEGDSA-N HMDB12171;HMDB62391 87045 InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h19-20,22-23,25-26,30-31H,7-18H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1 CPD-8611 cpd25360 MNXM10253 4alpha-formyl-4beta-methyl-5alpha-cholesta-8-en-3beta-ol 4alpha-formyl-4beta-methyl-5alpha-cholesta-8-en-3beta-ol C29H48O2 428 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CCC1=C2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(C)C)C)C)C WWTBBRMTEFBUND-WKYRUEGDSA-N HMDB12168;HMDB62388 87046 InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h18-20,22-23,25-26,31H,7-17H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1 CPD-8612 cpd25361 MNXM10246 4alpha-carboxy-4beta-methyl-5alpha-cholesta-8-en-3beta-ol 4alpha-carboxy-4beta-methyl-5alpha-cholesta-8-en-3beta-ol C29H47O3 444 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H]([C@@]2(C)C(=O)[O-])O)C)C GLCDBDRQLZKKOJ-LJAIZBFVSA-M HMDB12165;HMDB62384 87047;87277 InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h18-19,21-22,24-25,30H,7-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1 CPD-8613 cpd25362 MNXM10266 4alpha-methyl-5alpha-cholesta-8-en-3-one 4alpha-methyl-5alpha-cholesta-8-en-3-one C28H46O 398 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CCC(=O)[C@H]2C)C)C SDZUXFFGOQZLPK-SINUOACOSA-N HMDB12174;HMDB62393 87050 InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24H,7-17H2,1-6H3/t19-,20+,22-,23+,24+,27-,28+/m1/s1 CPD-8614 cpd25363 MNXM10262 4alpha-hydroxymethyl-5alpha-cholesta-8-en-3beta-ol 4alpha-hydroxymethyl-5alpha-cholesta-8-en-3beta-ol C28H48O2 416 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1[C@@H](O)CC[C@]2([C@H]1CCC1=C2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(C)C)C)C)C UPEGTKGKNWDIAN-NUESBDPTSA-N HMDB12173 87053 InChI=1S/C28H48O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h18-19,21-24,26,29-30H,6-17H2,1-5H3/t19-,21+,22-,23+,24+,26+,27-,28+/m1/s1 CPD-8617 cpd25364 MNXM10255 4alpha-formyl-5alpha-cholesta-8-en-3beta-ol 4alpha-formyl-5alpha-cholesta-8-en-3beta-ol C28H46O2 414 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[C@@H]1[C@@H](O)CC[C@]2([C@H]1CCC1=C2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(C)C)C)C)C MHYWFGFPMGLYBL-NUESBDPTSA-N HMDB12169 87054 InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h17-19,21-24,26,30H,6-16H2,1-5H3/t19-,21+,22-,23+,24+,26+,27-,28+/m1/s1 CPD-8618 cpd25365 MNXM10248 4alpha-carboxy-5alpha-cholesta-8-en-3beta-ol 4alpha-carboxy-5alpha-cholesta-8-en-3beta-ol C28H45O3 430 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C(=O)[O-])O)C)C RODBXVVNKJCWQR-GSQAGGHASA-M HMDB12166;HMDB62386 87055;87293 InChI=1S/C28H46O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h17-18,20-21,23-25,29H,6-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,23+,24+,25+,27-,28-/m1/s1 CPD-8619 cpd25366 MNXM8184 5alpha-cholesta-8-en-3-one 5alpha-cholesta-8-en-3-one C27H44O 384 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CCC(=O)C2)C)C RZSXSHNNQBIPTL-ZSBATXSLSA-N HMDB12178;HMDB62414 87056 InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,23-24H,6-17H2,1-5H3/t19-,20+,23-,24+,26+,27-/m1/s1 CPD-8620 cpd25367 MNXM7500 m7G(5')pppm6Am m7G(5')pppm6Am C23H31N10O17P3 814 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CO[C@@H]1[C@H](O)[CH](O[CH]1n1cnc2c1ncnc2NC)COP(=O)(OP(=O)(OP(=O)(OC[C@H]1O[C@H]([CH]([CH]1O)O)n1c[n+](c2c1nc(N)[nH]c2=O)C)[O-])[O-])[O-] 17894;10597;14549 C04833 m7G5-pppm6Am-mRNAs cpd25368 MNXM16908 CPD-8630 CPD-8630 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])COP(=O)(O[C@@H]1[C@@H](COP(=O)(OP(=O)(O)[O-])[O-])O[C@H]([C@@H]1O)*)[O-] CPD-8630 cpd25369 MNXM507073 CPD-8631 CPD-8631 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1[nH]c(=O)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)*)[O-])O)*)[O-])O)*)[O-])[O-])[O-] cpd25370 MNXM588038 naringenin chalcone 4'-O-glucoside naringenin chalcone 4'-O-glucoside C21H22O10 434 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O ZYUSTWOCCKABCY-QNLFZRGVSA-M InChI=1S/C21H22O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-8,16,18-23,25-29H,9H2/p-1/b6-3+/t16-,18-,19+,20-,21?/m1/s1 cpd25371 MNXM588951 pentahydroxychalcone 4'-O-glucoside pentahydroxychalcone 4'-O-glucoside C21H22O11 450 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O GZTXEEPKLNRIEL-MDAJMBCOSA-M InChI=1S/C21H22O11/c22-8-16-18(28)19(29)20(30)21(32-16)31-10-6-14(26)17(15(27)7-10)12(24)4-2-9-1-3-11(23)13(25)5-9/h1-7,16,18-23,25-30H,8H2/p-1/b4-2+/t16-,18-,19+,20-,21?/m1/s1 cpd25372 MNXM16910 CPD-8649 CPD-8649 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CCCC[C@@H](C(=O)*)[NH2+]* C03531 CPD-8649 cpd25373 MNXM8980 1-O-coumaroyl-beta-D-glucose 1-O-coumaroyl-beta-D-glucose C15H18O8 326 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O DSNCQKUYZOSARM-QVLXMGEUSA-N 71498 InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1 C16827 CPD-8674 cpd25374 MNXM486769 4-coumaroylamaranthin 4-coumaroylamaranthin C39H37N2O21 872 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc3C[C@H](/[N+](=C\CC4=CC(=N[C@@H](C4)C(=O)[O-])C(=O)[O-])/c3cc2[O-])C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(cc1)O)O)O VYAFZESLHLWKCS-AHJBFHQGSA-L InChI=1S/C39H40N2O21/c42-14-25-27(46)28(47)33(62-39-32(30(49)29(48)31(61-39)37(56)57)60-26(45)6-3-15-1-4-18(43)5-2-15)38(59-25)58-24-12-17-11-22(36(54)55)41(21(17)13-23(24)44)8-7-16-9-19(34(50)51)40-20(10-16)35(52)53/h1-9,12-13,20,22,25,27-33,38-39,42,46-49H,10-11,14H2,(H6,43,44,45,50,51,52,53,54,55,56,57)/p-2/t20-,22-,25+,27+,28-,29-,30-,31-,32+,33+,38?,39?/m0/s1 cpd25375 MNXM10312 5-hydroxy-3,4,4-trimethyl-delta2-pimelyl-CoA-delta-lactone 5-hydroxy-3,4,4-trimethyl-delta2-pimelyl-CoA-delta-lactone C31H44N7O19P3S 947 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)C[C@H]1OC(=O)C=C(C1(C)C)C)CCNC(=O)[CH](C(COP(=O)(OP(=O)(OC[CH]1O[CH]([CH]([CH]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O QVDBPCIECHFDHZ-GBKDGTAPSA-J 64785;64819 InChI=1S/C31H48N7O19P3S/c1-16-10-20(40)55-18(31(16,4)5)11-21(41)61-9-8-33-19(39)6-7-34-28(44)25(43)30(2,3)13-53-60(50,51)57-59(48,49)52-12-17-24(56-58(45,46)47)23(42)29(54-17)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17-18,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,39)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t17-,18-,23-,24-,25+,29-/m1/s1 C20321 CPD-868 cpd25376 MNXM489665 9,10-EOD 9,10-EOD C18H29O3 294 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C=C\1/O[CH]1CCCCCCCC(=O)[O-] LVVCDOSOKGYQFY-YTLDOUCOSA-M InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,13,17H,2-6,8-9,11-12,14-15H2,1H3,(H,19,20)/p-1/b10-7-,16-13+ cpd25377 MNXM22494 10-oxo-9-hydroxy-12Z-octadecenoic acid 10-oxo-9-hydroxy-12Z-octadecenoic acid C18H31O4 312 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\CC(=O)[CH](CCCCCCCC(=O)[O-])O KUSHOISAFGTTRU-YFHOEESVSA-M InChI=1S/C18H32O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,17,20H,2-6,8-9,11-15H2,1H3,(H,21,22)/p-1/b10-7- CPD-8683 cpd25378 MNXM114575 (3Z)-nonenal (3Z)-nonenal C9H16O 140 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\CC=O YXEAENVLZOODMT-SREVYHEPSA-N InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h6-7,9H,2-5,8H2,1H3/b7-6- CPD-8684 cpd25379 MNXM47798 crocetin di-beta-D-neapolitanose ester crocetin di-beta-D-neapolitanose ester C56H84O34 1300 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)\C)\C)/C)/C)[C@@H]([C@H]([C@@H]1O)O)O DVFYCWHFXBGIOE-DXQMVXQGSA-N InChI=1S/C56H84O34/c1-21(11-7-13-23(3)49(77)89-55-47(87-53-45(75)39(69)33(63)27(17-59)83-53)41(71)35(65)29(85-55)19-79-51-43(73)37(67)31(61)25(15-57)81-51)9-5-6-10-22(2)12-8-14-24(4)50(78)90-56-48(88-54-46(76)40(70)34(64)28(18-60)84-54)42(72)36(66)30(86-56)20-80-52-44(74)38(68)32(62)26(16-58)82-52/h5-14,25-48,51-76H,15-20H2,1-4H3/b6-5+,11-7+,12-8+,21-9+,22-10+,23-13+,24-14+/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,47-,48-,51-,52-,53+,54+,55+,56+/m1/s1 CPD-8687 cpd25380 MNXM47799 crocetin (beta-D-neapolitanose)-(beta-D-gentiobiosyl) ester crocetin (beta-D-neapolitanose)-(beta-D-gentiobiosyl) ester C50H74O29 1138 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)\C)\C)/C)/C)[C@@H]([C@H]([C@@H]1O)O)O KDMXTQFDDQQZKA-MMWWSJEESA-N InChI=1S/C50H74O29/c1-20(11-7-13-22(3)44(68)78-49-42(67)37(62)32(57)27(75-49)18-70-46-39(64)34(59)29(54)24(15-51)72-46)9-5-6-10-21(2)12-8-14-23(4)45(69)79-50-43(77-48-41(66)36(61)31(56)26(17-53)74-48)38(63)33(58)28(76-50)19-71-47-40(65)35(60)30(55)25(16-52)73-47/h5-14,24-43,46-67H,15-19H2,1-4H3/b6-5+,11-7+,12-8+,20-9+,21-10+,22-13+,23-14+/t24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38+,39-,40-,41-,42-,43-,46-,47-,48+,49+,50+/m1/s1 CPD-8688 cpd25381 MNXM47800 crocetin neapolitanose glucosyl ester crocetin neapolitanose glucosyl ester C44H64O24 976 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)\C)\C)/C)/C)[C@@H]([C@H]([C@@H]1O)O)O OVQBONBGPBDMOG-RWMMUAAJSA-N InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(58)33(54)29(50)25(17-47)64-43)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(66-42-36(57)32(53)28(49)24(16-46)63-42)34(55)30(51)26(65-44)18-61-41-35(56)31(52)27(48)23(15-45)62-41/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42+,43+,44+/m1/s1 CPD-8689 cpd25382 MNXM22522 delta2,5-3,4,4-trimethylpimelyl-CoA delta2,5-3,4,4-trimethylpimelyl-CoA C31H43N7O19P3S 947 ModelSEED -5 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)/C=C(/C(/C=C/C(=O)[O-])(C)C)\C)CCNC(=O)[CH](C(COP(=O)(OP(=O)(OC[CH]1O[CH]([CH]([CH]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O DEQKKPDRDCEPQL-GBVVBBQNSA-I InChI=1S/C31H48N7O19P3S/c1-17(30(2,3)8-6-20(40)41)12-21(42)61-11-10-33-19(39)7-9-34-28(45)25(44)31(4,5)14-54-60(51,52)57-59(49,50)53-13-18-24(56-58(46,47)48)23(43)29(55-18)38-16-37-22-26(32)35-15-36-27(22)38/h6,8,12,15-16,18,23-25,29,43-44H,7,9-11,13-14H2,1-5H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-5/b8-6+,17-12+ CPD-869 cpd25383 MNXM11524 (9Z,11E,1'E)-12-(1'-hexenyloxy)-9,11-dodecadienoic acid (9Z,11E,1'E)-12-(1'-hexenyloxy)-9,11-dodecadienoic acid C18H29O3 294 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCC/C=C/O/C=C/C=C\CCCCCCCC(=O)[O-] NQNHRHWFZHFAAH-XSWVPMOFSA-M 133329 InChI=1S/C18H30O3/c1-2-3-4-13-16-21-17-14-11-9-7-5-6-8-10-12-15-18(19)20/h9,11,13-14,16-17H,2-8,10,12,15H2,1H3,(H,19,20)/p-1/b11-9-,16-13+,17-14+ CPD-8690 cpd25384 MNXM3524 abietadiene-diol abietadiene-diol C20H32O2 304 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(C1=CC2=CC[CH]3[C@]([C@H]2CC1)(C)CCC[C@@]3(C)C(O)O)C CPTVDNMRGYWJCH-ONCXSQPRSA-N 63668 InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-18,21-22H,5-6,8-11H2,1-4H3/t16-,17+,19+,20+/m0/s1 C20329 CPD-8692 cpd25386 MNXM39473 8alpha-(N(3)-histidyl)riboflavin 8alpha-(N(3)-histidyl)riboflavin C23H26N7O8 529 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@H](Cn1c2cc(Cn3cnc(c3)C[C@@H](C(=O)[O-])[NH3+])c(cc2nc2c1nc(O)nc2=O)C)O)O)O BVCJIPIDFYFHIC-UHFFFAOYSA-N InChI=1S/C23H27N7O8/c1-10-2-14-15(3-11(10)5-29-6-12(25-9-29)4-13(24)22(36)37)30(7-16(32)19(34)17(33)8-31)20-18(26-14)21(35)28-23(38)27-20/h2-3,6,9,13,16-17,19,31-34H,4-5,7-8,24H2,1H3,(H2,28,35,36,37,38) CPD-8703 cpd25387 MNXM32642 1-(15Z-tetracosenoyl)-2-(9Z,12Z,15Z-octadecadienoyl)-sn-glycero-3-phosphoserine 1-(15Z-tetracosenoyl)-2-(9Z,12Z,15Z-octadecadienoyl)-sn-glycero-3-phosphoserine C48H85NO10P 867 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-] ZILMAWPPCBPEPO-UIAPBGNPSA-M InChI=1S/C48H86NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,25,44-45H,3-5,7,9-11,13,15-16,20-24,26-43,49H2,1-2H3,(H,52,53)(H,54,55)/p-1/b8-6-,14-12-,19-17-,25-18- cpd25388 MNXM3641 levopimaradienol levopimaradienol C20H32O 288 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@]1(C)CCC[C@]2([CH]1CCC1=CC(=CC[C@H]21)C(C)C)C CYOURYOZWLIJFB-LWYYNNOASA-N 52482 InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,12,14,17-18,21H,5,7-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1 C11883 CPD-8705 cpd25389 MNXM12103 levopiramadiene-diol levopiramadiene-diol C20H32O2 304 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(C1=CC[C@H]2C(=C1)CC[CH]1[C@]2(C)CCC[C@@]1(C)C(O)O)C MXMMKTLARUKBFV-RMGPQRKISA-N InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,12-13,16-18,21-22H,5,7-11H2,1-4H3/t16-,17?,19+,20+/m0/s1 CPD-8706 cpd25390 MNXM3640 levopimaradienal levopimaradienal C20H30O 286 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[C@]1(C)CCC[C@]2([CH]1CCC1=CC(=CC[C@H]21)C(C)C)C QAOPEXQKBQUUSQ-LWYYNNOASA-N 52483 InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,12-14,17-18H,5,7-11H2,1-4H3/t17-,18-,19-,20+/m0/s1 C11886 CPD-8707 cpd25391 MNXM165011 neoabietadienol neoabietadienol C20H32O 288 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@]1(C)CCC[C@]2([CH]1CCC1=CC(=C(C)C)CC[C@H]21)C MUBMRBNHMHINMF-UMQXSMKFSA-N InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12,17-18,21H,5-11,13H2,1-4H3/t17-,18?,19-,20+/m0/s1 CPD-8709 cpd25392 MNXM12440 neoabietadiene-diol neoabietadiene-diol C20H32O2 304 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=C1CC[C@H]2C(=C1)CC[CH]1[C@]2(C)CCC[C@@]1(C)C(O)O)C MZCCLBQMNVIBAW-RMGPQRKISA-N InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12,16-18,21-22H,5-11H2,1-4H3/t16-,17?,19+,20+/m0/s1 CPD-8710 cpd25393 MNXM165010 neoabietadienal neoabietadienal C20H30O 286 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[C@]1(C)CCC[C@]2([CH]1CCC1=CC(=C(C)C)CC[C@H]21)C JPCTZWFFRZZTMM-UMQXSMKFSA-N InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12-13,17-18H,5-11H2,1-4H3/t17-,18?,19-,20+/m0/s1 CPD-8711 cpd25394 MNXM12582 palustradiene-diol palustradiene-diol C20H32O2 304 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(C1=CC2=C(CC1)[C@@]1(C)CCC[C@@]([CH]1CC2)(C)C(O)O)C HTUXDQHGRVMWAC-IPNZSQQUSA-N InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-13,17-18,21-22H,5-11H2,1-4H3/t17?,19-,20-/m1/s1 CPD-8715 cpd25396 MNXM507597 dehydroabietadiene dehydroabietadiene C20H30 270 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCCC1(C)C)C QUUCYKKMFLJLFS-ROPPNANJSA-N InChI=1S/C20H30/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18?,20-/m1/s1 cpd25397 MNXM5710 dehydroabietadienol dehydroabietadienol C20H30O 286 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@]1(C)CCC[C@]2([CH]1CCc1c2ccc(c1)C(C)C)C WSKGRAGZAQRSED-SLFFLAALSA-N 52486 InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18,21H,5,7,9-11,13H2,1-4H3/t18-,19-,20+/m0/s1 CPD-8722 cpd25398 MNXM11313 dehydroabietadiene-diol dehydroabietadiene-diol C20H30O2 302 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC([C@]1(C)CCC[C@]2([CH]1CCc1c2ccc(c1)C(C)C)C)O VAXDGLVOSGCOMC-IPNZSQQUSA-N InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17-18,21-22H,5,7,9-11H2,1-4H3/t17?,19-,20-/m1/s1 CPD-8723 cpd25399 MNXM3578 dehydroabietadienal dehydroabietadienal C20H28O 284 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[C@]1(C)CCC[C@]2([CH]1CCc1c2ccc(c1)C(C)C)C YCLCHPWRGSDZKL-SLFFLAALSA-N 52487 InChI=1S/C20H28O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12-14,18H,5,7,9-11H2,1-4H3/t18-,19-,20+/m0/s1 CPD-8724 cpd25400 MNXM11922 isopimara-7,15-diene-diol isopimara-7,15-diene-diol C20H32O2 304 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C[C@@]1(C)CC[C@H]2C(=CC[CH]3[C@]2(C)CCC[C@@]3(C)C(O)O)C1 UKPKCEDWXTYXKB-AEOXZHQRSA-N InChI=1S/C20H32O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-17,21-22H,1,6,8-13H2,2-4H3/t15-,16?,18-,19+,20+/m0/s1 CPD-8727 cpd25401 MNXM6432 sibirene sibirene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C1CCCC2([CH]1C=C(CC2)C(C)C)C ALUIZDJKPCNAGJ-UHFFFAOYSA-N 49231 InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11,14H,3,5-9H2,1-2,4H3 CPD-8731 cpd25402 MNXM6162 alpha-himachalene alpha-himachalene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=C[CH]2[CH](CC1)C(=C)CCCC2(C)C ZJSIKVDEOWWVEH-UHFFFAOYSA-N 49214 InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3 CPD-8732 cpd25403 MNXM6188 beta-himachalene beta-himachalene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=C[CH]2C(=C(C)CCCC2(C)C)CC1 LCOSCMLXPAQCLQ-UHFFFAOYSA-N 49210 InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3 CPD-8733 cpd25404 MNXM6273 gamma-himachalene gamma-himachalene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=C[CH]2[CH](CC1)C(=CCCC2(C)C)C PUWNTRHCKNHSAT-UHFFFAOYSA-N HMDB38168 49224 InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3 CPD-8734 cpd25405 MNXM22503 beta-copaene beta-copaene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC([C@@H]1CC[C@]2([C@@H]3[C@H]1[CH]2C(=C)CC3)C)C UPVZPMJSRSWJHQ-XIQJJJERSA-N 64799 InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12-,13-,14?,15-/m0/s1 C20274 CPD-8740 cpd25406 MNXM13801 (Z,E)-germacrene B (Z,E)-germacrene B C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CCCC=C(CC(=C(C)C)CC1)C DXEXHMSJWQXEDR-GUZOQHLSSA-N InChI=1S/C15H24/c1-12(2)15-10-9-13(3)7-5-6-8-14(4)11-15/h7-8H,5-6,9-11H2,1-4H3/b13-7+,14-8- CPD-8747 cpd25407 MNXM21711 seli-3,7(11)-diene seli-3,7(11)-diene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CCCC2([CH]1CC(=C(C)C)CC2)C WNRBYZQFEBIUGD-UHFFFAOYSA-N HMDB37060 InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,14H,5,7-10H2,1-4H3 CPD-8748 cpd25408 MNXM165265 guaia-6,9-diene guaia-6,9-diene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(C1=C[CH]2[CH](C)CC[CH]2C(=CC1)C)C RCMUGHFHXFHKNW-UHFFFAOYSA-N 49206 InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5,9-10,12,14-15H,6-8H2,1-4H3 CPD-8750 cpd25409 MNXM19104 longicyclene longicyclene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1(C)CCCC2([CH]3[CH]1[CH]1[CH](C21C)C3)C WCEIQUQVIOGRBF-UHFFFAOYSA-N InChI=1S/C15H24/c1-13(2)6-5-7-14(3)9-8-10-12(11(9)13)15(10,14)4/h9-12H,5-8H2,1-4H3 CPD-8751 cpd25410 MNXM22513 beta-longipinene beta-longipinene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C1CC[CH]2[CH]3[CH]1C2(C)CCCC3(C)C DQOVXHMHLOWECL-UHFFFAOYSA-N InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h11-13H,1,5-9H2,2-4H3 CPD-8752 cpd25411 MNXM19103 longiborneol longiborneol C15H26O 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1[CH]2[CH]3C(C1(C)CC3)(C)CCCC2(C)C MNNFKQAYXGEKFA-UHFFFAOYSA-N InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)10-6-9-15(14,4)12(16)11(10)13/h10-12,16H,5-9H2,1-4H3 CPD-8761 cpd25412 MNXM5616 alpha-longipinene alpha-longipinene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CC[CH]2[CH]3[CH]1C2(C)CCCC3(C)C HICYDYJTCDBHMZ-UHFFFAOYSA-N 62753 InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h6,11-13H,5,7-9H2,1-4H3 C20804 CPD-8762 cpd25413 MNXM16977 cyclosativene cyclosativene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC([CH]1CCC2([CH]3[CH]1[CH]1[CH](C21C)C3)C)C XBWACJDEQIZTPR-UHFFFAOYSA-N InChI=1S/C15H24/c1-8(2)9-5-6-14(3)10-7-11-13(12(9)10)15(11,14)4/h8-13H,5-7H2,1-4H3 CPD-8763 cpd25414 MNXM13440 (-)-2-carene (-)-2-carene C10H16 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=C[C@@H]2[C@H](CC1)C2(C)C IBVJWOMJGCHRRW-DTWKUNHWSA-N InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h6,8-9H,4-5H2,1-3H3/t8-,9+/m0/s1 CPD-8771 cpd25415 MNXM22502 beta-cedrene beta-cedrene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C1CC[C@@]23C[C@H]1C(C)(C)[C@@H]2CC[C@H]3C DYLPEFGBWGEFBB-OSFYFWSMSA-N InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h11-13H,1,5-9H2,2-4H3/t11-,12+,13+,15+/m1/s1 CPD-8777 cpd25416 MNXM36601 3-methoxybenzaldehyde 3-methoxybenzaldehyde C8H8O2 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cccc(c1)C=O WMPDAIZRQDCGFH-UHFFFAOYSA-N HMDB31459 InChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3 CPD-8779 cpd25417 MNXM36451 3-fluorobenzaldehyde 3-fluorobenzaldehyde C7H5FO 124 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=Cc1cccc(c1)F PIKNVEVCWAAOMJ-UHFFFAOYSA-N InChI=1S/C7H5FO/c8-7-3-1-2-6(4-7)5-9/h1-5H CPD-8780 cpd25418 MNXM723024 2-hydroxy-5-methyl-6-oxohexa-2,4-dienoate 2-hydroxy-5-methyl-6-oxohexa-2,4-dienoate C7H7O4 156 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C/C(=C/CC(=O)C(=O)[O-])/C ADNFTGVUUFRKSK-JGJYBARTSA-M InChI=1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/p-1/b5-2+,6-3- CPD-8781 cpd25419 MNXM14253 2-hydroxy-6-oxohepta-2,4-dienoate 2-hydroxy-6-oxohepta-2,4-dienoate C7H7O4 156 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=O)/C=C/CC(=O)C(=O)[O-] HVZGWILTESYJSP-ZPYFUIHZSA-M 90886;90887 InChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/p-1/b3-2+,6-4- CPD-8782 cpd25420 MNXM13433 (+)-gamma-amorphene (+)-gamma-amorphene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=C[C@H]2[C@@H](CC1)C(=C)CC[C@H]2C(C)C WRHGORWNJGOVQY-SOUVJXGZSA-N InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15+/m0/s1 CPD-8790 cpd25421 MNXM13435 (+)-gamma-muurolene (+)-gamma-muurolene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=C[C@@H]2[C@H](CC1)C(=C)CC[C@H]2C(C)C WRHGORWNJGOVQY-ZNMIVQPWSA-N HMDB38206 64798 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14+,15-/m0/s1 C20273 CPD-13862;CPD-8791 cpd25422 MNXM13434 (+)-gamma-bulgarene (+)-gamma-bulgarene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=C[C@H]2[C@H](CC1)C(=C)CC[C@H]2C(C)C WRHGORWNJGOVQY-RRFJBIMHSA-N InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14+,15+/m0/s1 CPD-8792 cpd25423 MNXM13436 (+)-delta-amorphene (+)-delta-amorphene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=C[C@H]2C(=C(C)CC[C@H]2C(C)C)CC1 FUCYIEXQVQJBKY-DZGCQCFKSA-N InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15+/m0/s1 CPD-8793 cpd25424 MNXM13429 (+)-beta-amorphene (+)-beta-amorphene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CC[C@@H]2[C@H](C1)[C@@H](CC=C2C)C(C)C USDOQCCMRDNVAH-SOUVJXGZSA-N InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14-,15+/m0/s1 CPD-8794 cpd25425 MNXM13432 (+)-beta-muurolene (+)-beta-muurolene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CC[C@H]2[C@@H](C1)[C@@H](CC=C2C)C(C)C USDOQCCMRDNVAH-ZNMIVQPWSA-N InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14+,15-/m0/s1 CPD-8795 cpd25426 MNXM13431 (+)-beta-bulgarene (+)-beta-bulgarene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CC[C@H]2[C@H](C1)[C@@H](CC=C2C)C(C)C USDOQCCMRDNVAH-RRFJBIMHSA-N InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14+,15+/m0/s1 CPD-8796 cpd25427 MNXM13424 (+)-alpha-amorphene (+)-alpha-amorphene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=C[C@H]2[C@@H](CC1)C(=CC[C@H]2C(C)C)C QMAYBMKBYCGXDH-SOUVJXGZSA-N InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15+/m0/s1 CPD-8797 cpd25428 MNXM13427 (+)-alpha-muurolene (+)-alpha-muurolene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=C[C@@H]2[C@H](CC1)C(=CC[C@H]2C(C)C)C QMAYBMKBYCGXDH-ZNMIVQPWSA-N HMDB37784 64797 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14+,15-/m0/s1 C20272 CPD-8798 cpd25429 MNXM13425 (+)-alpha-bulgarene (+)-alpha-bulgarene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=C[C@H]2[C@H](CC1)C(=CC[C@H]2C(C)C)C QMAYBMKBYCGXDH-RRFJBIMHSA-N InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14+,15+/m0/s1 CPD-8799 cpd25430 MNXM30377 (-)-beta-elemene (-)-beta-elemene C15H26 206 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C[C@]1(C)CC[CH](C[C@H]1C(=C)C)C(C)C VGLVBDNQOXVDTC-NOYMGPGASA-N InChI=1S/C15H26/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,11,13-14H,1,4,8-10H2,2-3,5-6H3/t13?,14-,15+/m0/s1 CPD-8800 cpd25431 MNXM22515 beta-ylangene beta-ylangene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC([CH]1CC[C@]2([C@H]3[C@@H]1[CH]2C(=C)CC3)C)C UPVZPMJSRSWJHQ-KYRRZXGASA-N InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11?,12-,13-,14?,15+/m1/s1 CPD-8802 cpd25432 MNXM21695 (+)-sativene (+)-sativene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC([C@H]1CC[C@@]2([CH]3[CH]1[CH](CC3)C2=C)C)C VOBBUADSYROGAT-FQKPHLNHSA-N 64800 InChI=1S/C15H24/c1-9(2)11-7-8-15(4)10(3)12-5-6-13(15)14(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13+,14-,15+/m1/s1 C20275 CPD-8804 cpd25433 MNXM16489 cadalene cadalene C15H18 198 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1ccc2c(c1)c(ccc2C)C(C)C VMOJIHDTVZTGDO-UHFFFAOYSA-N HMDB59698 89476 InChI=1S/C15H18/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-10H,1-4H3 CPD-8806 cpd25434 MNXM156254 gamma-calacorene gamma-calacorene C15H20 200 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1ccc2c(c1)C(=CC[C@@H]2C)C(C)C YLIAZCIBLKJTKN-LBPRGKRZSA-N InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7-10,12H,6H2,1-4H3/t12-/m0/s1 CPD-8807 cpd25435 MNXM491232 alpha-calacorene alpha-calacorene C15H20 200 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC([C@@H]1CC=C(c2c1cc(C)cc2)C)C CUUMXRBKJIDIAY-ZDUSSCGKSA-N InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-7,9-10,13H,8H2,1-4H3/t13-/m0/s1 CPD-8808 cpd25436 MNXM21629 rotundene rotundene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH]1CC[CH]2[CH]1C[CH]1CCC2(C)C=C1C XAAMMPKFMNZIIC-UHFFFAOYSA-N InChI=1S/C15H24/c1-10-4-5-14-13(10)8-12-6-7-15(14,3)9-11(12)2/h9-10,12-14H,4-8H2,1-3H3 CPD-8811 cpd25437 MNXM19932 nootkatene nootkatene C15H22 202 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=C)[C@@H]1CC=C2[C@](C1)(C)[C@H](C)CC=C2 RSKODCFDTXJUBN-NFAWXSAZSA-N InChI=1S/C15H22/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h5,7,9,12-13H,1,6,8,10H2,2-4H3/t12-,13-,15+/m1/s1 CPD-8813 cpd25438 MNXM35333 2-naphthylamine-1-sulfonate 2-naphthylamine-1-sulfonate C10H8NO3S 223 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Nc1ccc2c(c1S(=O)(=O)[O-])cccc2 InChI=1S/C10H9NO3S/c11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14/h1-6H,11H2,(H,12,13,14)/CRV:15.6 CPD-8814 cpd25439 MNXM34518 2,4-dihydroxybenzoate 2,4-dihydroxybenzoate C7H5O4 154 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Cc1ccc(c(c1)O)C(=O)[O-] UIAFKZKHHVMJGS-UHFFFAOYSA-M HMDB29666 42094 InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)/p-1 cpd25440 MNXM34610 2,6-dihydroxybenzoate 2,6-dihydroxybenzoate C7H5O4 154 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1c(O)cccc1O AKEUNCKRJATALU-UHFFFAOYSA-M HMDB13676 131450;68465 InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)/p-1 C21298 CPD-8816 cpd25441 MNXM43353 bathophenanthroline sulfonate bathophenanthroline sulfonate C24H14N2O6S2 492 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)c1ccc(cc1)c1ccnc2c1ccc1c2nccc1c1cccc(c1)S(=O)(=O)[O-] InChI=1S/C24H16N2O6S2/c27-33(28,29)17-6-4-15(5-7-17)19-10-12-25-23-21(19)8-9-22-20(11-13-26-24(22)23)16-2-1-3-18(14-16)34(30,31)32/h1-14H,(H,27,28,29)(H,30,31,32)/CRV:33.6,34.6 CPD-8818 cpd25442 MNXM34308 2,2'-bipyridine 2,2'-bipyridine C10H8N2 156 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc(nc1)c1ccccn1 ROFVEXUMMXZLPA-UHFFFAOYSA-N 30351 InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H CPD-8819 cpd25443 MNXM32151 cis-phenanthrene dihydrodiol cis-phenanthrene dihydrodiol C14H12O2 212 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1C=Cc2c([CH]1O)ccc1c2cccc1 FZOALBNXOKAOEW-UHFFFAOYSA-N 37475 InChI=1S/C14H12O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,13-16H CPD-8821 cpd25444 MNXM46971 cis-biphenyl dihydrodiol cis-biphenyl dihydrodiol C12H14O2 190 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](O)CC=C[CH]1c1ccccc1 XONDYKPFRMLYJM-SAIIYOCFSA-N InChI=1S/C12H14O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-7,10-14H,8H2/t10?,11-,12+/m1/s1 CPD-8822 cpd25445 MNXM46988 cis-ethylbenzene dihydrodiol cis-ethylbenzene dihydrodiol C8H12O2 140 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC1=C[C@@H]([C@@H](C=C1)O)O SIYDUPATYRMKPW-SFYZADRCSA-N InChI=1S/C8H12O2/c1-2-6-3-4-7(9)8(10)5-6/h3-5,7-10H,2H2,1H3/t7-,8+/m1/s1 CPD-8823 cpd25446 MNXM47023 cis-toluene dihydrodiol cis-toluene dihydrodiol C7H10O2 126 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=C[C@@H]([C@@H](C=C1)O)O SKLOKBWVNQVDIL-RQJHMYQMSA-N InChI=1S/C7H10O2/c1-5-2-3-6(8)7(9)4-5/h2-4,6-9H,1H3/t6-,7+/m1/s1 CPD-8824 cpd25447 MNXM491753 benzene cis-dihydrodiol benzene cis-dihydrodiol C6H8O2 112 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1C=CC=C[C@@H]1O YDRSQRPHLBEPTP-LWOQYNTDSA-N InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6?/m1/s1 cpd25448 MNXM48530 D-homocysteine D-homocysteine C4H9NO2S 135 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]([NH3+])CCS FFFHZYDWPBMWHY-GSVOUGTGSA-N InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m1/s1 CPD-8826 cpd25449 MNXM38066 5-chloro-4-oxopentanoate 5-chloro-4-oxopentanoate C5H6ClO3 150 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCC(=O)CCl NDODXPYZKSROJQ-UHFFFAOYSA-M InChI=1S/C5H7ClO3/c6-3-4(7)1-2-5(8)9/h1-3H2,(H,8,9)/p-1 CPD-8828 cpd25450 MNXM499454 cibacron blue cibacron blue C29H17ClN7O11S3 773 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)c1ccccc1Nc1nc(Cl)nc(n1)Nc1ccc(cc1S(=O)(=O)[O-])Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-] InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-16-7-3-4-8-19(16)49(40,41)42)37-29(36-27)34-17-10-9-13(11-20(17)50(43,44)45)32-18-12-21(51(46,47)48)24(31)23-22(18)25(38)14-5-1-2-6-15(14)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)/CRV:49.6,50.6,51.6 cpd25451 MNXM64573 nicotinamide guanine dinucleotide nicotinamide guanine dinucleotide C21H27N7O15P2 679 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1[nH]c(=O)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)[n+]1cccc(c1)C(=O)N)[O-])[O-] NCFRZZVNRVEQJK-NAJQWHGHSA-M 44264 InChI=1S/C21H27N7O15P2/c22-16(33)8-2-1-3-27(4-8)19-14(31)12(29)9(41-19)5-39-44(35,36)43-45(37,38)40-6-10-13(30)15(32)20(42-10)28-7-24-11-17(28)25-21(23)26-18(11)34/h1-4,7,9-10,12-15,19-20,29-32H,5-6H2,(H6-,22,23,25,26,33,34,35,36,37,38)/p-1/t9-,10-,12-,13-,14-,15-,19-,20-/m1/s1 CPD-8830 cpd25452 MNXM30094 (+)-cis-verbenol (+)-cis-verbenol C10H16O 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=C[C@H](O)[C@H]2C[C@@H]1C2(C)C WONIGEXYPVIKFS-YIZRAAEISA-N InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3/t7-,8+,9-/m0/s1 CPD-8832 cpd25453 MNXM30173 (+)-trans-verbenol (+)-trans-verbenol C10H16O 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=C[C@H](O)[C@@H]2C[C@H]1C2(C)C WONIGEXYPVIKFS-VGMNWLOBSA-N InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3/t7-,8+,9+/m1/s1 CPD-8833 cpd25454 MNXM30303 (-)-ipsdienol (-)-ipsdienol C10H16O 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC(=C)C[C@@H](C=C(C)C)O NHMKYUHMPXBMFI-SNVBAGLBSA-N InChI=1S/C10H16O/c1-5-9(4)7-10(11)6-8(2)3/h5-6,10-11H,1,4,7H2,2-3H3/t10-/m1/s1 CPD-8834 cpd25455 MNXM30116 (+)-ipsdienol (+)-ipsdienol C10H16O 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC(=C)C[C@H](C=C(C)C)O NHMKYUHMPXBMFI-JTQLQIEISA-N 84970 InChI=1S/C10H16O/c1-5-9(4)7-10(11)6-8(2)3/h5-6,10-11H,1,4,7H2,2-3H3/t10-/m0/s1 C20943 CPD-8835 cpd25456 MNXM87370 todomatuic acid todomatuic acid C15H23O3 252 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(CC(=O)C[C@H]([C@@H]1CCC(=CC1)C(=O)[O-])C)C XPXCWUPURKUWHC-NEPJUHHUSA-M InChI=1S/C15H24O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h6,10-12H,4-5,7-9H2,1-3H3,(H,17,18)/p-1/t11-,12+/m1/s1 CPD-8836 cpd25457 MNXM9465 (3E)-4,8-dimethyl-1,3,7-nonatriene (3E)-4,8-dimethyl-1,3,7-nonatriene C11H18 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C/C=C(/CCC=C(C)C)\C LUKZREJJLWEWQM-YRNVUSSQSA-N HMDB35792 60158 InChI=1S/C11H18/c1-5-7-11(4)9-6-8-10(2)3/h5,7-8H,1,6,9H2,2-4H3/b11-7+ CPD-8844 cpd25458 MNXM10151 4,8,12-trimethyl-1,3,7,11-tridecatetraene 4,8,12-trimethyl-1,3,7,11-tridecatetraene C16H26 218 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C CWLVBFJCJXHUCF-RNPYNJAESA-N 74322 InChI=1S/C16H26/c1-6-9-15(4)12-8-13-16(5)11-7-10-14(2)3/h6,9-10,13H,1,7-8,11-12H2,2-5H3/b15-9+,16-13+ C20700 CPD-8846 cpd25459 MNXM7139 1-buten-3-one 1-buten-3-one C4H6O 70 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)C=C FUSUHKVFWTUUBE-UHFFFAOYSA-N HMDB61873 48058 InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3 C20701 CPD-8847 cpd25460 MNXM9468 (E,E)-geranyllinalool (E,E)-geranyllinalool C20H34O 290 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC(CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)(O)C IQDXAJNQKSIPGB-HQSZAHFGSA-N 74299 InChI=1S/C20H34O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,11,13,15,21H,1,8-10,12,14,16H2,2-6H3/b18-13+,19-15+ C20681 CPD-8848 cpd25461 MNXM521758 GA98 GA98 C20H27O6 364 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C[C@]1(C)C[C@@H](O)C[C@@]2([C@@H]1[C@H](C(=O)[O-])[C@]13[C@H]2CC[C@@H](C1)C(=C)C3)CO IZNICLBEOIJPEL-ZECPKWPWSA-M InChI=1S/C20H28O6/c1-11-5-18-8-20(11,26)4-3-13(18)19(10-22)7-12(23)6-17(2,9-21)15(19)14(18)16(24)25/h9,12-15,22-23,26H,1,3-8,10H2,2H3,(H,24,25)/p-1/t12-,13-,14-,15-,17+,18+,19-,20+/m1/s1 cpd25462 MNXM51409 DL-beta-hydroxynorvaline DL-beta-hydroxynorvaline C5H11NO3 133 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH]([CH](C(=O)[O-])[NH3+])O LGVJIYCMHMKTPB-UHFFFAOYSA-N 74112 InChI=1S/C5H11NO3/c1-2-3(7)4(6)5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9) CPD-8857 cpd25463 MNXM51408 DL-threo-3,4-dihydroxyphenylserine DL-threo-3,4-dihydroxyphenylserine C9H11NO5 213 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]([C@@H](c1ccc(c(c1)O)O)O)[NH3+] QXWYKJLNLSIPIN-JGVFFNPUSA-N HMDB15627 31524 InChI=1S/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)/t7-,8+/m0/s1 CPD-8858 cpd25464 MNXM21238 propionitrile propionitrile C3H5N 55 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC#N FVSKHRXBFJPNKK-UHFFFAOYSA-N 26307 InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3 CPD-8860 cpd25465 MNXM47829 crotononitrile crotononitrile C4H5N 67 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C/C#N NKKMVIVFRUYPLQ-NSCUHMNNSA-N InChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3/b3-2+ CPD-8861 cpd25466 MNXM22418 valeronitrile valeronitrile C5H9N 83 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC#N RFFFKMOABOFIDF-UHFFFAOYSA-N HMDB40173 InChI=1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3 CPD-8862 cpd25467 MNXM37389 4-chlorobutyronitrile 4-chlorobutyronitrile C4H6ClN 103 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClCCCC#N ZFCFBWSVQWGOJJ-UHFFFAOYSA-N InChI=1S/C4H6ClN/c5-3-1-2-4-6/h1-3H2 CPD-8863 cpd25468 MNXM55248 glutaronitrile glutaronitrile C5H6N2 94 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#CCCCC#N ZTOMUSMDRMJOTH-UHFFFAOYSA-N InChI=1S/C5H6N2/c6-4-2-1-3-5-7/h1-3H2 CPD-8864 cpd25469 MNXM63691 n-butylmercuric chloride n-butylmercuric chloride C4H9ClHg 294 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCC[Hg]Cl InChI=1S/C4H9.ClH.Hg/c1-3-4-2;;/h1,3-4H2,2H3;1H;/q;;+1/CRV:1.3;; CPD-8866 cpd25470 MNXM81730 sec-butylmercuric bromide sec-butylmercuric bromide null 337.609 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH]([Hg])C.Br InChI=1S/C4H9.BrH.Hg/c1-3-4-2;;/h3H,4H2,1-2H3;1H;/q;;+1/CRV:3.3;; CPD-8867 cpd25471 MNXM47830 crotonylmercuric bromide crotonylmercuric bromide C4H5BrHgO 351 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C/C(=O)[Hg]Br InChI=1S/C4H5O.BrH.Hg/c1-2-3-4-5;;/h2-3H,1H3;1H;/q;;+1/b3-2+;;/CRV:4.3;; CPD-8868 cpd25472 MNXM88913 vinylmercuric bromide vinylmercuric bromide C2H3BrHg 309 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Br[Hg]C=C InChI=1S/C2H3.BrH.Hg/c1-2;;/h1H,2H2;1H;/q;;+1/CRV:1.3;; CPD-8869 cpd25473 MNXM46921 cis-2-butenylmercuric chloride cis-2-butenylmercuric chloride C4H7ClHg 292 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C)/[Hg]Cl InChI=1S/C4H7.ClH.Hg/c1-3-4-2;;/h3H,1-2H3;1H;/q;;+1/CRV:4.3;; CPD-8870 cpd25474 MNXM81285 S-D-mandeloylglutathione S-D-mandeloylglutathione C18H22N3O8S 441 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(N[CH](C(=O)NCC(=O)[O-])CSC(=O)[CH](c1ccccc1)O)CC[CH](C(=O)[O-])[NH3+] YUKXYNWSJMQEBV-UHFFFAOYSA-M InChI=1S/C18H23N3O8S/c19-11(17(27)28)6-7-13(22)21-12(16(26)20-8-14(23)24)9-30-18(29)15(25)10-4-2-1-3-5-10/h1-5,11-12,15,25H,6-9,19H2,(H,20,26)(H,21,22)(H,23,24)(H,27,28)/p-1 CPD-8872 cpd25475 MNXM40058 acetonylphosphonate acetonylphosphonate C3H6O4P 138 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=O)CP(=O)(O)[O-] DVSHXLWNRCEDCW-UHFFFAOYSA-M InChI=1S/C3H7O4P/c1-3(4)2-8(5,6)7/h2H2,1H3,(H2,5,6,7)/p-1 CPD-8873 cpd25476 MNXM35400 2-oxopropane sulfonate 2-oxopropane sulfonate C3H5O4S 138 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=O)CS(=O)(=O)[O-] InChI=1S/C3H6O4S/c1-3(4)2-8(5,6)7/h2H2,1H3,(H,5,6,7)/CRV:8.6 CPD-8874 cpd25477 MNXM38249 5-nitrosalicylaldehyde 5-nitrosalicylaldehyde C7H4NO4 167 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=Cc1cc(ccc1[O-])N(=O)=O InChI=1S/C7H5NO4/c9-4-5-3-6(8(11)12)1-2-7(5)10/h1-4,10H/CRV:8.5 CPD-8877 cpd25478 MNXM468730 2,4-dinitrophenyl propionate 2,4-dinitrophenyl propionate C9H8N2O6 240 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC(=O)Oc1ccc(cc1N(=O)=O)N(=O)=O InChI=1S/C9H8N2O6/c1-2-9(12)17-8-4-3-6(10(13)14)5-7(8)11(15)16/h3-5H,2H2,1H3/CRV:10.5,11.5 cpd25479 MNXM43634 benzoylacetone benzoylacetone C10H10O2 162 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(c1ccccc1)CC(=O)C CVBUKMMMRLOKQR-UHFFFAOYSA-N InChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3 CPD-8880 cpd25480 MNXM74957 phenyl acetoacetate phenyl acetoacetate C10H10O3 178 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(Oc1ccccc1)CC(=O)C PFENPVAFZTUOOM-UHFFFAOYSA-N InChI=1S/C10H10O3/c1-8(11)7-10(12)13-9-5-3-2-4-6-9/h2-6H,7H2,1H3 CPD-8881 cpd25481 MNXM36406 3-deoxy-D-galactose 3-deoxy-D-galactose C6H14O5 166 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](C[CH]([CH](CO)O)O)O RUIACMUVCHMOMF-IISSFJTQSA-N InChI=1S/C6H14O5/c7-2-4(9)1-5(10)6(11)3-8/h4-11H,1-3H2/t4-,5?,6?/m1/s1 CPD-8882 cpd25482 MNXM16347 betanidin quinone betanidin quinone C18H12N2O8 386 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]1CC(=CC(=N1)C(=O)[O-])C/C=[N+]/1\[C@@H](CC2=CC(=O)C(=O)C=C12)C(=O)[O-] WAVPHGICHZOYMQ-AAEUAGOBSA-L 133394 InChI=1S/C18H14N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H,23,24)(H,25,26)(H,27,28)/p-2/t11-,13-/m0/s1 CPD-8890 cpd25483 MNXM60847 lyxonate lyxonate C5H9O6 166 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@@H]([C@@H](C(=O)[O-])O)O)O QXKAIJAYHKCRRA-UZBSEBFBSA-M InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3+,4+/m1/s1 CPD-8902 cpd25484 MNXM59759 (+)-lariciresinol (+)-lariciresinol C20H24O6 360 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1[C@H](CO[C@@H]1c1ccc(c(c1)OC)O)Cc1ccc(c(c1)OC)O MHXCIKYXNYCMHY-AUSJPIAWSA-N 67246 InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m0/s1 C10646 CPD-8907 cpd25485 MNXM9356 (+)-secoisolariciresinol (+)-secoisolariciresinol C20H26O6 362 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H](Cc1ccc(c(c1)OC)O)CO)Cc1ccc(c(c1)OC)O PUETUDUXMCLALY-HZPDHXFCSA-N 67247 InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m1/s1 C20456 CPD-8910 cpd25486 MNXM9363 (-)-lactol (-)-lactol C20H24O6 360 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(ccc1O)C[C@H]1[CH](O)OC[C@@H]1Cc1ccc(c(c1)OC)O AQTZWMJGAOIWFV-VKWYCSODSA-N InChI=1S/C20H24O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,20-23H,7-8,11H2,1-2H3/t14-,15+,20?/m0/s1 CPD-8911 cpd25487 MNXM8101 3-aminomethylindole 3-aminomethylindole C9H11N2 146 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]Cc1c[nH]c2c1cccc2 JXYGLMATGAAIBU-UHFFFAOYSA-O HMDB29740 136514;65009 InChI=1S/C9H10N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5,10H2/p+1 CPD-8913 cpd25488 MNXM12399 MAMI MAMI C10H13N2 160 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[NH2+]Cc1c[nH]c2c1cccc2 BIFJNBXQXNWYOL-UHFFFAOYSA-O HMDB38456 136515 InChI=1S/C10H12N2/c1-11-6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,11-12H,6H2,1H3/p+1 CPD-8914 cpd25489 MNXM165532 13-[(E)-2-methylcrotonoyl]oxylupanine 13-[(E)-2-methylcrotonoyl]oxylupanine C20H31N2O3 346 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C/C=C(/C(=O)O[CH]1CC[NH+]2[CH](C1)[CH]1C[CH](C2)[CH]2N(C1)C(=O)CCC2)\C UPVPJQNTGLTBPC-QLKAYGNNSA-O InChI=1S/C20H30N2O3/c1-3-13(2)20(24)25-16-7-8-21-11-14-9-15(18(21)10-16)12-22-17(14)5-4-6-19(22)23/h3,14-18H,4-12H2,1-2H3/p+1/b13-3+ CPD-8918 cpd25490 MNXM7909 (+)-piperitol (+)-piperitol C20H20O6 356 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 VBIRCRCPHNUJAS-XGMIPLPHSA-N InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13?,14?,19-,20-/m1/s1 CPD-8921 cpd25491 MNXM100792 (+)-sesamin (+)-sesamin C20H18O6 354 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C1Oc2c(O1)cc(cc2)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 PEYUIKBAABKQKQ-AFHBHXEDSA-N HMDB34256 66470 InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1 C10882 CPD-8922 cpd25492 MNXM725423 (+)-sesamolinol (+)-sesamolinol C20H20O7 372 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(ccc1O)O[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 OJVGWDJIYBTWDS-AFHBHXEDSA-N HMDB33270 9127 InChI=1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m0/s1 C10883 CPD-8927 cpd25493 MNXM9358 (+)-sesamolin (+)-sesamolin C20H18O7 370 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C1Oc2c(O1)cc(cc2)O[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 ZZMNWJVJUKMZJY-XGMIPLPHSA-N InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13?,14?,19-,20-/m1/s1 CPD-8928 cpd25494 MNXM46488 chlorosuccinate chlorosuccinate C4H3ClO4 152 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[CH](C(=O)[O-])Cl QEGKXSHUKXMDRW-UHFFFAOYSA-L 90244 InChI=1S/C4H5ClO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)/p-2 CPD-8933 cpd25495 MNXM16494 caffeic acid serotonin amide caffeic acid serotonin amide C19H18N2O4 338 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(/C=C/c1ccc(c(c1)O)O)NCCc1c[nH]c2c1cc(O)cc2 YXKFALZVRFVXFA-QHHAFSJGSA-N InChI=1S/C19H18N2O4/c22-14-3-4-16-15(10-14)13(11-21-16)7-8-20-19(25)6-2-12-1-5-17(23)18(24)9-12/h1-6,9-11,21-24H,7-8H2,(H,20,25)/b6-2+ CPD-8934 cpd25496 MNXM17653 ferulic acid serotonin amide ferulic acid serotonin amide C20H20N2O4 352 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(/C=C/C(=O)NCCc2c[nH]c3c2cc(O)cc3)ccc1O WGHKJYWENWLOMY-XVNBXDOJSA-N HMDB32759 85158 InChI=1S/C20H20N2O4/c1-26-19-10-13(2-6-18(19)24)3-7-20(25)21-9-8-14-12-22-17-5-4-15(23)11-16(14)17/h2-7,10-12,22-24H,8-9H2,1H3,(H,21,25)/b7-3+ CPD-8935 cpd25497 MNXM20166 p-coumaric acid serotonin amide p-coumaric acid serotonin amide C19H18N2O3 322 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(/C=C/c1ccc(cc1)O)NCCc1c[nH]c2c1cc(O)cc2 WLZPAFGVOWCVMG-FPYGCLRLSA-N HMDB38340 InChI=1S/C19H18N2O3/c22-15-4-1-13(2-5-15)3-8-19(24)20-10-9-14-12-21-18-7-6-16(23)11-17(14)18/h1-8,11-12,21-23H,9-10H2,(H,20,24)/b8-3+ CPD-8936 cpd25498 MNXM16708 cinnamic acid serotonin amide cinnamic acid serotonin amide C19H18N2O2 306 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(/C=C/c1ccccc1)NCCc1c[nH]c2c1cc(O)cc2 FRAFXYQJEIADQB-RMKNXTFCSA-N InChI=1S/C19H18N2O2/c22-16-7-8-18-17(12-16)15(13-21-18)10-11-20-19(23)9-6-14-4-2-1-3-5-14/h1-9,12-13,21-22H,10-11H2,(H,20,23)/b9-6+ CPD-8937 cpd25499 MNXM482101 3,6-anhydrogalactofuranose 3,6-anhydrogalactofuranose C6H10O5 162 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[C@H]([C@@H]1OC[C@@H]([C@H]1O)O)O WZYRMLAWNVOIEX-OEXCPVAWSA-N InChI=1S/C6H10O5/c7-1-3(8)6-5(10)4(9)2-11-6/h1,3-6,8-10H,2H2/t3-,4+,5+,6?/m1/s1 cpd25500 MNXM148864 agarotetraose agarotetraose C24H38O19 630 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@H]3CO[C@@H]2[C@@H]([C@@H](O3)O)O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H]2CO[C@H]([C@@H]1O)[C@@H]2O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O MJQHZNBUODTQTK-WKGBVCLCSA-N InChI=1S/C24H38O19/c25-1-5-9(27)11(29)12(30)22(38-5)41-17-8-4-36-20(17)15(33)24(40-8)43-18-10(28)6(2-26)39-23(14(18)32)42-16-7-3-35-19(16)13(31)21(34)37-7/h5-34H,1-4H2/t5-,6-,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+,23+,24+/m1/s1 CPD-8939 cpd25501 MNXM16709 cinnamoyltyramine cinnamoyltyramine C17H17NO2 267 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(/C=C/c1ccccc1)NCCc1ccc(cc1)O KGOYCHSKGXJDND-DHZHZOJOSA-N InChI=1S/C17H17NO2/c19-16-9-6-15(7-10-16)12-13-18-17(20)11-8-14-4-2-1-3-5-14/h1-11,19H,12-13H2,(H,18,20)/b11-8+ CPD-8941 cpd25502 MNXM107149 sinapoyltyramine sinapoyltyramine C19H21NO5 343 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(/C=C/C(=O)NCCc2ccc(cc2)O)cc(c1O)OC IEDBNTAKVGBZEP-VMPITWQZSA-N 70105 InChI=1S/C19H21NO5/c1-24-16-11-14(12-17(25-2)19(16)23)5-8-18(22)20-10-9-13-3-6-15(21)7-4-13/h3-8,11-12,21,23H,9-10H2,1-2H3,(H,20,22)/b8-5+ CPD-8942 cpd25503 MNXM113644 p-coumaroyltyramine p-coumaroyltyramine C17H17NO3 283 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(/C=C/c1ccc(cc1)O)NCCc1ccc(cc1)O RXGUTQNKCXHALN-BJMVGYQFSA-N HMDB39521 65665 InChI=1S/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21)/b10-5+ CPD-8943 cpd25504 MNXM16911 CPD-8945 CPD-8945 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-8945 cpd25505 MNXM102118 6-O-galloylglucose 6-O-galloylglucose C13H16O10 332 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O VGVDLJNNDOFWKT-JEUROIALSA-N 65941 InChI=1S/C13H16O10/c14-5-1-4(2-6(15)8(5)16)12(20)22-3-7-9(17)10(18)11(19)13(21)23-7/h1-2,7,9-11,13-19,21H,3H2/t7-,9-,10+,11-,13-/m1/s1 CPD-8948 cpd25506 MNXM16844 cornusiin E cornusiin E C82H55O51 1858 ModelSEED -3 1 0 null 0 10000000 10000000 null null null Oc1cc(C(=O)O[C@H]2[C@@H](O[C@H]3[C@H]([C@@H]2OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2cc(O)c(c(c2c2c(C(=O)OC3)cc(c(c2O)O)O)O)O)OC(=O)c2cc(O)c(c(c2)O)O)c(c(c1O)O)Oc1cc2C(=O)O[C@@H]3[C@@H](COC(=O)c4c(c2c(c1[O-])O)c(O)c(c(c4)O)O)O[C@H]([C@@H]([C@H]3OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O LXPDKGXZXITTJG-LATFJNLWSA-J InChI=1S/C82H58O51/c83-29-1-19(2-30(84)51(29)98)71(111)128-67-66-46(124-81(132-75(115)22-7-35(89)54(101)36(90)8-22)69(67)130-73(113)21-5-33(87)53(100)34(88)6-21)18-122-78(118)26-14-41(95)58(105)61(108)48(26)50-28(80(120)127-66)16-43(97)64(63(50)110)123-44-12-24(11-39(93)56(44)103)74(114)131-70-68(129-72(112)20-3-31(85)52(99)32(86)4-20)65-45(125-82(70)133-76(116)23-9-37(91)55(102)38(92)10-23)17-121-77(117)25-13-40(94)57(104)60(107)47(25)49-27(79(119)126-65)15-42(96)59(106)62(49)109/h1-16,45-46,65-70,81-110H,17-18H2/p-4/t45-,46-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1 CPD-8950 cpd25507 MNXM10230 4-O-digalloyl-1,2,3,6-tetra-O-beta-D-galloylglucose 4-O-digalloyl-1,2,3,6-tetra-O-beta-D-galloylglucose C48H36O30 1092 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O UZGMNWZQVBQIPC-YHNAUUMRSA-M InChI=1S/C48H36O30/c49-20-1-14(2-21(50)33(20)60)42(66)72-13-32-39(75-46(70)19-11-30(59)38(65)31(12-19)73-43(67)15-3-22(51)34(61)23(52)4-15)40(76-44(68)16-5-24(53)35(62)25(54)6-16)41(77-45(69)17-7-26(55)36(63)27(56)8-17)48(74-32)78-47(71)18-9-28(57)37(64)29(58)10-18/h1-12,32,39-41,48-65H,13H2/p-1/t32-,39-,40+,41-,48+/m1/s1 CPD-8952 cpd25508 MNXM8072 2-O-digalloyl-1,3,4,6-tetra-O-beta-D-galloylglucose 2-O-digalloyl-1,3,4,6-tetra-O-beta-D-galloylglucose C48H36O30 1092 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)COC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O STYWZBSDQCXNQL-YHNAUUMRSA-M InChI=1S/C48H36O30/c49-20-1-14(2-21(50)33(20)60)42(66)72-13-32-39(75-44(68)16-5-24(53)35(62)25(54)6-16)40(76-45(69)17-7-26(55)36(63)27(56)8-17)41(48(74-32)78-47(71)18-9-28(57)37(64)29(58)10-18)77-46(70)19-11-30(59)38(65)31(12-19)73-43(67)15-3-22(51)34(61)23(52)4-15/h1-12,32,39-41,48-65H,13H2/p-1/t32-,39-,40+,41-,48+/m1/s1 CPD-8953 cpd25509 MNXM10072 3-O-digalloyl-1,2,4,6-tetra-O-beta-D-galloylglucose 3-O-digalloyl-1,2,4,6-tetra-O-beta-D-galloylglucose C48H36O30 1092 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)O[C@H]1[C@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O ZYDLAYCPLOHXHH-YHNAUUMRSA-M InChI=1S/C48H36O30/c49-20-1-14(2-21(50)33(20)60)42(66)72-13-32-39(75-44(68)16-5-24(53)35(62)25(54)6-16)40(76-46(70)19-11-30(59)38(65)31(12-19)73-43(67)15-3-22(51)34(61)23(52)4-15)41(77-45(69)17-7-26(55)36(63)27(56)8-17)48(74-32)78-47(71)18-9-28(57)37(64)29(58)10-18/h1-12,32,39-41,48-65H,13H2/p-1/t32-,39-,40+,41-,48+/m1/s1 CPD-8954 cpd25510 MNXM14128 2,3-O-digalloyl-1,4,6-tri-O-beta-D-galloylglucose 2,3-O-digalloyl-1,4,6-tri-O-beta-D-galloylglucose C55H40O34 1244 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)COC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O CWFXJAOBRIWZTE-YIVDHKKMSA-M InChI=1S/C55H40O34/c56-23-1-16(2-24(57)38(23)68)48(75)82-15-37-45(86-51(78)19-7-29(62)41(71)30(63)8-19)46(87-52(79)21-11-33(66)43(73)35(13-21)83-49(76)17-3-25(58)39(69)26(59)4-17)47(55(85-37)89-54(81)20-9-31(64)42(72)32(65)10-20)88-53(80)22-12-34(67)44(74)36(14-22)84-50(77)18-5-27(60)40(70)28(61)6-18/h1-14,37,45-47,55-74H,15H2/p-1/t37-,45-,46+,47-,55+/m1/s1 CPD-8955 cpd25511 MNXM9767 2,4-O-digalloyl-1,3,6-tri-O-beta-D-galloylglucose 2,4-O-digalloyl-1,3,6-tri-O-beta-D-galloylglucose C55H40O34 1244 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(c1cc(O)c(c(c1)O)O)O[C@H]1[C@H](OC(=O)c2cc(O)c(c(c2)OC(=O)c2cc(O)c(c(c2)O)O)O)[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O KRUHGJUVSMJNKV-YIVDHKKMSA-M InChI=1S/C55H40O34/c56-23-1-16(2-24(57)38(23)68)48(75)82-15-37-45(86-52(79)21-11-33(66)43(73)35(13-21)83-49(76)17-3-25(58)39(69)26(59)4-17)46(87-51(78)19-7-29(62)41(71)30(63)8-19)47(55(85-37)89-54(81)20-9-31(64)42(72)32(65)10-20)88-53(80)22-12-34(67)44(74)36(14-22)84-50(77)18-5-27(60)40(70)28(61)6-18/h1-14,37,45-47,55-74H,15H2/p-1/t37-,45-,46+,47-,55+/m1/s1 CPD-8956 cpd25512 MNXM14609 3-O-trigalloyl-1,2,4,6-tetra-O-beta-D-galloylglucose 3-O-trigalloyl-1,2,4,6-tetra-O-beta-D-galloylglucose C55H40O34 1244 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)O)O[C@H]1[C@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O YZTFXDVTXYKQLP-YIVDHKKMSA-M InChI=1S/C55H40O34/c56-23-1-16(2-24(57)38(23)68)48(75)82-15-37-45(86-51(78)18-5-27(60)40(70)28(61)6-18)46(47(88-52(79)19-7-29(62)41(71)30(63)8-19)55(85-37)89-54(81)20-9-31(64)42(72)32(65)10-20)87-53(80)22-12-34(67)44(74)36(14-22)84-50(77)21-11-33(66)43(73)35(13-21)83-49(76)17-3-25(58)39(69)26(59)4-17/h1-14,37,45-47,55-74H,15H2/p-1/t37-,45-,46+,47-,55+/m1/s1 CPD-8957 cpd25513 MNXM13300 beta-peltatin beta-peltatin C22H22O8 414 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2O HLBPOYVRLSXWJJ-PDSMFRHLSA-N 74867 InChI=1S/C22H22O8/c1-25-14-5-10(6-15(26-2)20(14)27-3)17-12-7-16-21(30-9-29-16)19(23)13(12)4-11-8-28-22(24)18(11)17/h5-7,11,17-18,23H,4,8-9H2,1-3H3/t11-,17+,18-/m0/s1 CPD-8960 cpd25514 MNXM14987 6-methoxypodophyllotoxin 6-methoxypodophyllotoxin C23H24O9 444 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2OC)O PDQAOYGENRRPQO-XDNBZFNLSA-N InChI=1S/C23H24O9/c1-26-13-5-10(6-14(27-2)20(13)28-3)16-11-7-15-21(32-9-31-15)22(29-4)18(11)19(24)12-8-30-23(25)17(12)16/h5-7,12,16-17,19,24H,8-9H2,1-4H3/t12?,16-,17?,19-/m1/s1 CPD-8962 cpd25515 MNXM17306 O,O-dimethyl phosphorothionate O,O-dimethyl phosphorothionate C2H6O3PS 142 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COP(=S)(OC)[O-] WWJJVKAEQGGYHJ-UHFFFAOYSA-M InChI=1S/C2H7O3PS/c1-4-6(3,7)5-2/h1-2H3,(H,3,7)/p-1 CPD-8974 cpd25516 MNXM36017 3,4,5,3',4',5'-hexahydroxydiphenate 3,4,5,3',4',5'-hexahydroxydiphenate C14H8O10 338 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1cc(O)c(c(c1c1c(cc(c(c1O)O)O)C(=O)[O-])O)O MFTSECOLKFLUSD-UHFFFAOYSA-L InChI=1S/C14H10O10/c15-5-1-3(13(21)22)7(11(19)9(5)17)8-4(14(23)24)2-6(16)10(18)12(8)20/h1-2,15-20H,(H,21,22)(H,23,24)/p-2 CPD-17774 cpd25517 MNXM11529 ethylphosphate ethylphosphate C2H5O4P 126 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCOP(=O)([O-])[O-] ZJXZSIYSNXKHEA-UHFFFAOYSA-L HMDB12228 42383;59759;59760 InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)/p-2 CPD-8978 cpd25518 MNXM21908 succanimate succanimate C4H6NO3 117 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCC(=O)N JDVPQXZIJDEHAN-UHFFFAOYSA-M 50398 InChI=1S/C4H7NO3/c5-3(6)1-2-4(7)8/h1-2H2,(H2,5,6)(H,7,8)/p-1 CPD-8979 cpd25519 MNXM12493 N-acetylasparagine N-acetylasparagine C6H9N2O4 174 ModelSEED -1 1 0 null 0 10000000 10000000 null null null NC(=O)C[C@@H](C(=O)[O-])NC(=O)C HXFOXFJUNFFYMO-BYPYZUCNSA-M HMDB06028 InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/p-1/t4-/m0/s1 CPD-8980 cpd25520 MNXM65074 Nbeta-L-aspartyl-phenylalanine methyl ester Nbeta-L-aspartyl-phenylalanine methyl ester C14H18N2O5 294 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](C(=O)[O-])[NH3+] SHHIPKDJQYIJJF-QWRGUYRKSA-N InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-12(17)8-10(15)13(18)19/h2-6,10-11H,7-8,15H2,1H3,(H,16,17)(H,18,19)/t10-,11-/m0/s1 CPD-8982 cpd25521 MNXM32783 1-fluoro-2,4-dinitrobenzene 1-fluoro-2,4-dinitrobenzene C6H3FN2O4 186 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1ccc(c(c1)N(=O)=O)F LOTKRQAVGJMPNV-UHFFFAOYSA-N 53049 InChI=1S/C6H3FN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H CPD-8983 cpd25522 MNXM162748 beta-D-apiofuranosyl-(1->6)-D-glucose beta-D-apiofuranosyl-(1->6)-D-glucose C11H20O10 312 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O MRAAUGYJHQVNBA-GYIKDEIJSA-N InChI=1S/C11H20O10/c12-2-11(18)3-20-10(8(11)16)19-1-4-5(13)6(14)7(15)9(17)21-4/h4-10,12-18H,1-3H2/t4-,5+,6-,7+,8-,9+,10+,11+/m0/s1 CPD-9004 cpd25523 MNXM1409 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole C9H11N3O9P 339 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)Nc1cncn1[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-] JHLXDWGVSYMXPL-XVFCMESISA-K HMDB12268 48000;58730 InChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)/p-3/t4-,6-,7-,8-/m1/s1 C15667 5caiz CPD0-181 cpd25524 MNXM491037 Acid Phosphate Fluoride Acid Phosphate Fluoride null 137.967 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(O)[O-].F.[Na] CKVCFYYFFUHCDP-UHFFFAOYSA-N InChI=1S/FH.Na.H3O4P/c;;1-5(2,3)4/h1H;;(H3,1,2,3,4)/q;+1; cpd25525 MNXM20001 Nbeta-acetylstreptothricin F Nbeta-acetylstreptothricin F C21H38N8O9 544 ModelSEED 2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](NC2=[NH+][CH]3[CH](N2)[CH](O)CNC3=O)[C@@H]([C@@H]([C@H]1OC(=O)N)O)NC(=O)C[CH](NC(=O)C)CCC[NH3+] KNRGVMKMLCZEDK-RFCOGPCLSA-P InChI=1S/C21H36N8O9/c1-8(31)25-9(3-2-4-22)5-12(33)26-15-16(34)17(38-20(23)36)11(7-30)37-19(15)29-21-27-13-10(32)6-24-18(35)14(13)28-21/h9-11,13-17,19,30,32,34H,2-7,22H2,1H3,(H2,23,36)(H,24,35)(H,25,31)(H,26,33)(H2,27,28,29)/p+2/t9?,10?,11-,13?,14?,15-,16+,17+,19-/m1/s1 CPD-9012 cpd25526 MNXM53776 formiminoalanine formiminoalanine C4H8N2O2 116 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](NC=[NH2+])C PYVSCWXYQWXOMA-UHFFFAOYSA-N InChI=1S/C4H8N2O2/c1-3(4(7)8)6-2-5/h2-3H,1H3,(H2,5,6)(H,7,8) CPD-9013 cpd25527 MNXM53777 formiminoglycine methyl ester formiminoglycine methyl ester C4H11N2O2 118 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COC(=O)CNC[NH3+] JUQBPTASTJGCOF-UHFFFAOYSA-O InChI=1S/C4H10N2O2/c1-8-4(7)2-6-3-5/h6H,2-3,5H2,1H3/p+1 CPD-9014 cpd25528 MNXM35115 2-hydroxy-2-deaminotetrahydrofolate 2-hydroxy-2-deaminotetrahydrofolate C19H20N6O7 446 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H](C(=O)[O-])NC(=O)c1ccc(cc1)NC[C@H]1C[NH+]c2c(N1)c([O-])nc(=O)[nH]2 PYMHUTZITGQKAY-RYUDHWBXSA-L InChI=1S/C19H22N6O7/c26-13(27)6-5-12(18(30)31)23-16(28)9-1-3-10(4-2-9)20-7-11-8-21-15-14(22-11)17(29)25-19(32)24-15/h1-4,11-12,20,22H,5-8H2,(H,23,28)(H,26,27)(H,30,31)(H3,21,24,25,29,32)/p-2/t11-,12-/m0/s1 CPD-9015 cpd25529 MNXM8186 6,8-dihydroxypurine 6,8-dihydroxypurine C5H6N4O2 154 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1[nH]c2c([nH]1)NCNC2=O UFOMXOFPHORATB-UHFFFAOYSA-N HMDB01182 InChI=1S/C5H6N4O2/c10-4-2-3(6-1-7-4)9-5(11)8-2/h6H,1H2,(H,7,10)(H2,8,9,11) CPD-9016 cpd25530 MNXM6975 8-hydroxypurine 8-hydroxypurine C5H4N4O 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1[nH]c2c([nH]1)cncn2 YPDSIEMYVQERLJ-UHFFFAOYSA-N HMDB12182 InChI=1S/C5H4N4O/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10) CPD-9017 cpd25531 MNXM487456 5,10-methylenetetrahydropteroyltriglutamate 5,10-methylenetetrahydropteroyltriglutamate C21H22N6O6 456 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[CH](C(=O)[O-])NC(=O)c1ccc(cc1)N1C[CH]2N(C1)c1c(NC2)cc([nH]c1=O)N UNLXWTBROHQLDM-UHFFFAOYSA-M InChI=1S/C21H24N6O6/c22-16-7-15-18(20(31)25-16)27-10-26(9-13(27)8-23-15)12-3-1-11(2-4-12)19(30)24-14(21(32)33)5-6-17(28)29/h1-4,7,13-14,23H,5-6,8-10H2,(H,24,30)(H,28,29)(H,32,33)(H3,22,25,31)/p-1 cpd25532 MNXM37868 5,10-methylenetetrahydropteroate 5,10-methylenetetrahydropteroate C16H16N5O3 327 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1ccc(cc1)N1C[C@@H]2N(C1)c1c(NC2)nc([nH]c1=O)N NDXBMSVOGTXESQ-LLVKDONJSA-N InChI=1S/C16H17N5O3/c17-13-5-12-14(15(22)19-13)21-8-20(7-11(21)6-18-12)10-3-1-9(2-4-10)16(23)24/h1-5,11,18H,6-8H2,(H,23,24)(H3,17,19,22)/t11-/m1/s1 CPD-9019 cpd25533 MNXM83928 tetrahydropteroate tetrahydropteroate C14H15N6O3 316 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1)c(=O)[nH]c(n2)N OXIZGFYJYJOABB-VIFPVBQESA-M 85414;85811 InChI=1S/C14H16N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,9,16,18H,5-6H2,(H,22,23)(H4,15,17,19,20,21)/p-1/t9-/m0/s1 CPD-9020 cpd25534 MNXM9844 2-hydroxypurine 2-hydroxypurine C5H4N4O 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1ncc2c([nH]1)[nH]cn2 VNRSSWPDQWTXDT-UHFFFAOYSA-N InChI=1S/C5H3N4O/c10-5-6-1-3-4(9-5)8-2-7-3/h1-2H,(H-,6,7,8,9,10)/q-1 CPD-9023 cpd25535 MNXM10637 allopurinol allopurinol C5H4N4O 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1[nH]cnc2c1cn[nH]2 OFCNXPDARWKPPY-UHFFFAOYSA-N HMDB14581 40279;2601;40276 InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) CPD-9024 cpd25536 MNXM488311 5-formyl-3-hydroxy-2-methylpyidine-4-carboxylate 5-formyl-3-hydroxy-2-methylpyidine-4-carboxylate C8H9NO4 183 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=Cc1cnc(c(c1C(=O)[O-])O)C JCKHHAYDDJCHDQ-UHFFFAOYSA-N InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2-3,8,11-13H,1H3 cpd25537 MNXM12395 N-hexanoyl-D,L-homoserine lactone N-hexanoyl-D,L-homoserine lactone C10H17NO3 199 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCC(=O)N[CH]1CCOC1=O ZJFKKPDLNLCPNP-UHFFFAOYSA-N InChI=1S/C10H17NO3/c1-2-3-4-5-9(12)11-8-6-7-14-10(8)13/h8H,2-7H2,1H3,(H,11,12) CPD-9029 cpd25538 MNXM38880 6-methylnicotinate 6-methylnicotinate C7H6NO2 137 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Cc1ccc(cn1)C(=O)[O-] RZOKQIPOABEQAM-UHFFFAOYSA-M InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)/p-1 CPD-9030 cpd25539 MNXM499659 cobalt-dihydrosirohydrochlorin cobalt-dihydrosirohydrochlorin C42H37CoN4O16 921 ModelSEED -5 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H]1C2=Cc3c(CC(=O)[O-])c(c4n3[Co]35N2C(=CC2=[N+]5C(=Cc5n3c(C4)c(c5CC(=O)[O-])CCC(=O)[O-])[C@@]([C@@H]2CCC(=O)[O-])(C)CC(=O)[O-])[C@@]1(C)CC(=O)[O-])CCC(=O)[O-] InChI=1S/C42H46N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h14-16,23-24H,3-13,17-18H2,1-2H3,(H9,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-2;+4/b29-14-,31-15-;/t23-,24-,41+,42+;/m1./s1/CRV:43-1,44-1; cpd25540 MNXM570897 monomethyl proline monomethyl proline C6H11NO2 129 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH+]1CCC[C@H]1C(=O)[O-] CWLQUGTUXBXTLF-UHFFFAOYSA-N InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9) cpd25541 MNXM499660 cobalt-precorrin-8x cobalt-precorrin-8x C45H53CoN4O14 939 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H]1C2=C(C)C3=[N+]4[Co]56N2[C@@]([C@@]1(C)CC(=O)[O-])(C)[C@@H]1[N+]5=C([C@]([C@H]1CC(=O)[O-])(C)CCC(=O)[O-])[CH](C1=[N+]6[C@](CC4=C([C@]3(C)CC(=O)[O-])CCC(=O)[O-])(C)C(=C1CCC(=O)[O-])C)C HUJXLTQPALABTM-KULNHNNRSA-N InChI=1S/C45H60N4O14.Co/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57;/h21,26-27,40,49H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+4/b37-22-;/t21?,26-,27+,40-,41-,42+,43+,44+,45+;/m1./s1 cpd25542 MNXM37090 4,4'-dipyridyl disulfide 4,4'-dipyridyl disulfide C10H8N2S2 220 ModelSEED 0 1 0 null 0 10000000 10000000 null null null n1ccc(cc1)SSc1ccncc1 UHBAPGWWRFVTFS-UHFFFAOYSA-N 41814 InChI=1S/C10H8N2S2/c1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-8H CPD-9046 cpd25543 MNXM478452 2-amino-2-deoxy-D-glucitol 6-phosphate 2-amino-2-deoxy-D-glucitol 6-phosphate C6H15NO8P 261 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@@H]([C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)[NH3+] LBNVXZROMBUNNQ-UHFFFAOYSA-M InChI=1S/C6H16NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h3-6,8-11H,1-2,7H2,(H2,12,13,14)/p-1 cpd25544 MNXM12065 L-sorbosone 1,4-lactone L-sorbosone 1,4-lactone C6H10O6 178 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]([CH]1O[CH](C(=O)[CH]1O)O)O MTSKWRIATJSKFJ-UHFFFAOYSA-N InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-3,5-9,11H,1H2 CPD-9055 cpd25545 MNXM12066 L-sorbosone 2,6-lactone L-sorbosone 2,6-lactone C6H10O6 178 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CC1(O)OC[CH]([CH]([CH]1O)O)O YOWZFXGYLFJKGZ-UHFFFAOYSA-N InChI=1S/C6H10O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h2-5,8-11H,1H2 CPD-9056 cpd25546 MNXM18347 heptanol heptanol C7H16O 116 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCO BBMCTIGTTCKYKF-UHFFFAOYSA-N HMDB31479 43003 InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3 CPD-9057 cpd25547 MNXM35340 2-nitrobenzaldehyde 2-nitrobenzaldehyde C7H5NO3 151 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=Cc1ccccc1N(=O)=O CMWKITSNTDAEDT-UHFFFAOYSA-N 66927 InChI=1S/C7H5NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H CPD-9059 cpd25548 MNXM48555 D-mannono-gamma-lactone D-mannono-gamma-lactone C6H10O6 178 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]1OC(=O)[C@H]([C@H]1O)O)O SXZYCXMUPBBULW-SQOUGZDYSA-N InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 CPD-9062 cpd25549 MNXM8059 2-desacetyl-2-hydroxyethyl bacteriochlorophyllide a, 2-desacetyl-2-hydroxyethyl bacteriochlorophyllide a, C35H37MgN4O6 634.005 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[C-]1C2=C3[C@@H](CCC(=O)[O-])[C@@H](C4=Cc5n6[Mg]7(N34)n3c2c(C1=O)c(c3C=C1N7C(=Cc6c(c5C)[CH](O)C)[C@@H]([C@H]1CC)C)C)C SKJGCVZHIGFNAI-RFWPBIQDSA-K 81544;90791 InChI=1S/C35H39N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-15,18-20,40H,8-10H2,1-7H3,(H3,36,37,38,39,41,42,43);/q-1;+2/p-3/t14-,15+,18?,19-,20+;/m1./s1 CPD-9065 cpd25550 MNXM32349 1,4-dibromo-2,3-butanedione 1,4-dibromo-2,3-butanedione C4H4Br2O2 244 ModelSEED 0 1 0 null 0 10000000 10000000 null null null BrCC(=O)C(=O)CBr RZMOICJDRADLCT-UHFFFAOYSA-N InChI=1S/C4H4Br2O2/c5-1-3(7)4(8)2-6/h1-2H2 CPD-9077 cpd25551 MNXM36075 3,4-hexanedione 3,4-hexanedione C6H10O2 114 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC(=O)C(=O)CC KVFQMAZOBTXCAZ-UHFFFAOYSA-N HMDB31492 88652 InChI=1S/C6H10O2/c1-3-5(7)6(8)4-2/h3-4H2,1-2H3 CPD-9078 cpd25552 MNXM34472 2,3-heptanedione 2,3-heptanedione C7H12O2 128 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC(=O)C(=O)C FJPGAMCQJNLTJC-UHFFFAOYSA-N HMDB31476 88623 InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3 CPD-9080 cpd25553 MNXM34473 2,3-hexanedione 2,3-hexanedione C6H10O2 114 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCC(=O)C(=O)C MWVFCEVNXHTDNF-UHFFFAOYSA-N HMDB31491 87583 InChI=1S/C6H10O2/c1-3-4-6(8)5(2)7/h3-4H2,1-2H3 CPD-9081 cpd25554 MNXM37353 4-benzylpyridine 4-benzylpyridine C12H11N 169 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc(cc1)Cc1ccncc1 DBOLXXRVIFGDTI-UHFFFAOYSA-N InChI=1S/C12H11N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-9H,10H2 CPD-9082 cpd25555 MNXM47460 cob(I)yrate cob(I)yrate C45H65CoN10O8 933.001 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@]1(C)C2=C(C)C3=[N]4[Co]56N2[C@H]([C@@H]1CC(=O)N)[C@@]1([N]6=C([C@H]([C@]1(C)CC(=O)N)CCC(=O)N)C(=C1[N]5=C(C=C4C([C@@H]3CCC(=O)N)(C)C)[C@H]([C@]1(C)CC(=O)N)CCC(=O)N)C)C BORCAUPXFYNHHW-OKJGWHJPSA-M 23345 InChI=1S/C45H66N10O8.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H14,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+3/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 CPD-9083 cpd25556 MNXM525852 geranylgeranyl-bacteriochlorophyll a geranylgeranyl-bacteriochlorophyll a C55H67MgN4O6 904 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COC(=O)[C-]1C2=C3[C@@H](CCC(=O)OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)[C@@H](C4=Cc5n6[Mg]7(N34)n3c2c(C1=O)c(c3C=C1N7C(=Cc6c(c5C)C(=O)C)[C@@H]([C@H]1CC)C)C)C InChI=1S/C55H69N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h17,19,21,25,27-29,34-35,39-40,51H,13-16,18,20,22-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/b31-19+,32-21+,33-25+;/t34-,35+,39-,40+,51-;/m1./s1/CRV:59-1; cpd25557 MNXM11380 dihydrogeranylgeranyl-bacteriochlorophyll a dihydrogeranylgeranyl-bacteriochlorophyll a C55H70MgN4O6 907.486 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[C-]1C2=C3[C@@H](CCC(=O)OC/C=C(/CCC[C@@H](CC/C=C(/CCC=C(C)C)\C)C)\C)[C@@H](C4=Cc5n6[Mg]7(N34)n3c2c(C1=O)c(c3C=C1N7C(=Cc6c(c5C)C(=O)C)[C@@H]([C@H]1CC)C)C)C CPD-9089 cpd25558 MNXM13006 tetrahydrogeranylgeranyl-bacteriochlorophyll a tetrahydrogeranylgeranyl-bacteriochlorophyll a C55H72MgN4O6 909.502 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[C-]1C2=C3[C@@H](CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCC=C(C)C)C)C)\C)[C@@H](C4=Cc5n6[Mg]7(N34)n3c2c(C1=O)c(c3C=C1N7C(=Cc6c(c5C)C(=O)C)[C@@H]([C@H]1CC)C)C)C CPD-18892;CPD-9090 cpd25559 MNXM16218 bacteriochlorophyll d bacteriochlorophyll d null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[CH]1[CH]2C(=O)C[CH]3[CH]2N2[CH]1Cc1c(CC(*)*)c(c4n1[Mg]12N2[CH]3[C@@H](CCC(=O)OC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)[C@@H]([CH]2Cc2n1c(C4)c(c2C)[CH](O)C)C)C 2976;60197;81553 C11244;C18162;C18163 CPD-9093 cpd25560 MNXM43249 bacteriochlorophyll e bacteriochlorophyll e null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[CH]1[CH]2C(=O)C[CH]3[CH]2N2[CH]1Cc1c(CC(*)*)c(c4n1[Mg]12N2[CH]3[C@@H](CCC(=O)OC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)[C@@H]([CH]2[CH](c2n1c(C4)c(c2C)[CH](O)C)C)C)C=O CPD-9094 cpd25561 MNXM43250 bacteriochlorophyll g bacteriochlorophyll g C50H60MgN4O5 821.353 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[C@@H]1C2=C3[C@@H](CCC(=O)OC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)[C@@H](C4=Cc5n6[Mg]7(N34)n3c2c(C1=O)c(c3C=c1n7c(=Cc6c(c5C)C=C)c(c1CC(*)*)C)C*)C CPD-9095 cpd25562 MNXM491708 bacteriophaeophytin a bacteriophaeophytin a C55H75N4O6 887 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COC(=O)C1=C2C3=N/C(=C\C4=C(C)/C(=C(\C)/[O-])/C(=[NH+]4)/C=C/4\[NH+]/C(=C\c5[nH]c2c(C1=O)c5C)/[CH](CC)[CH]4C)/[C@H]([C@@H]3CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)C InChI=1S/C55H75N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h25,27-32,34-35,39-40,57,59H,13-24,26H2,1-12H3/q-1/b33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-/t31?,32?,34?,35-,39?,40-/m0/s1/CRV:51-1 cpd25563 MNXM18046 geranylgeranyl-bacteriopheophytin geranylgeranyl-bacteriopheophytin C55H70N4O6 881 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)C1=C2C3=N/C(=C\C4=C(C)/C(=C(\C)/[O-])/C(=[NH+]4)/C=C/4\[NH+]/C(=C\c5[nH]c2c(C1=O)c5C)/[CH](CC)[CH]4C)/[C@H]([C@@H]3CCC(=O)OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)C InChI=1S/C55H69N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h17,19,21,25,27-29,34-35,39-40,57,59H,13-16,18,20,22-24,26H2,1-12H3/q-1/b31-19+,32-21+,33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-/t34?,35-,39?,40-/m0/s1/CRV:51-1 CPD-9098 cpd25564 MNXM11381 dihydrogeranylgeranyl-bacteriopheophytin dihydrogeranylgeranyl-bacteriopheophytin C55H71N4O6 883 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COC(=O)C1=C2C3=N/C(=C\C4=C(C)/C(=C(\C)/[O-])/C(=[NH+]4)/C=C/4\[NH+]/C(=C\c5[nH]c2c(C1=O)c5C)/[CH](CC)[CH]4C)/[C@H]([C@@H]3CCC(=O)OC/C=C(/CCC[C@@H](CC/C=C(/CCC=C(C)C)\C)C)\C)C InChI=1S/C55H71N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h17,19,25,27-29,32,34-35,39-40,57,59H,13-16,18,20-24,26H2,1-12H3/q-1/b31-19+,33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-/t32?,34?,35-,39?,40-/m0/s1/CRV:51-1 CPD-9099 cpd25565 MNXM13007 tetrahydrogeranylgeranyl-bacteriopheophytin tetrahydrogeranylgeranyl-bacteriopheophytin C55H73N4O6 885 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COC(=O)C1=C2C3=N/C(=C\C4=C(C)/C(=C(\C)/[O-])/C(=[NH+]4)/C=C/4\[NH+]/C(=C\c5[nH]c2c(C1=O)c5C)/[CH](CC)[CH]4C)/[C@H]([C@@H]3CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCC=C(C)C)C)C)\C)C InChI=1S/C55H73N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h17,25,27-29,31-32,34-35,39-40,57,59H,13-16,18-24,26H2,1-12H3/q-1/b33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-/t31?,32?,34?,35-,39?,40-/m0/s1/CRV:51-1 CPD-9100 cpd25566 MNXM13506 (2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol (2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol C15H26O 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC/C=C(\CC/C=C(\CCC=C(C)C)/C)/C CRDAMVZIKSXKFV-FBXUGWQNSA-N 42680;35965;42672 InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9-,15-11- CPD-9101 cpd25567 MNXM30559 (2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol (2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol C15H26O 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC/C=C(/CC/C=C(\CCC=C(C)C)/C)\C CRDAMVZIKSXKFV-GNESMGCMSA-N 35966 InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9-,15-11+ CPD-9102 cpd25568 MNXM492052 binuclear-iron-cluster binuclear-iron-cluster null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd25569 MNXM45034 alpha-butene alpha-butene C5H10 70 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCC=C YWAKXRMUMFPDSH-UHFFFAOYSA-N InChI=1S/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3 CPD-9111 cpd25570 MNXM480671 2-nitrophenylgalactoside 2-nitrophenylgalactoside C12H15NO8 301 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](Oc2ccccc2N(=O)=O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-4-2-1-3-6(7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12?/m1/s1/CRV:13.5 cpd25571 MNXM168879 phenyl-beta-D-galactopyranoside phenyl-beta-D-galactopyranoside C12H16O6 256 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](Oc2ccccc2)[CH]([C@H]([C@H]1O)O)O NEZJDVYDSZTRFS-LVGQNXBHSA-N InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9+,10+,11?,12?/m1/s1 CPD-9117 cpd25572 MNXM34869 2-amino-3-methylphenol 2-amino-3-methylphenol C7H9NO 123 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1c(C)cccc1O FEDLEBCVFZMHBP-UHFFFAOYSA-N InChI=1S/C7H9NO/c1-5-3-2-4-6(9)7(5)8/h2-4,9H,8H2,1H3 CPD-9130 cpd25573 MNXM34836 2-amino-4-chlorophenol 2-amino-4-chlorophenol C6H6ClNO 143 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(c(c1)N)O SWFNPENEBHAHEB-UHFFFAOYSA-N InChI=1S/C6H6ClNO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,8H2 CPD-9131 cpd25574 MNXM87426 toluene diisocyanate toluene diisocyanate C9H6N2O2 174 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C=Nc1cccc(c1C)N=C=O RUELTTOHQODFPA-UHFFFAOYSA-N 53557 InChI=1S/C9H6N2O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3 CPD-9139 cpd25575 MNXM37656 3-methyl-4-nitrophenol 3-methyl-4-nitrophenol C7H7NO3 153 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(c(c1)C)N(=O)=O PIIZYNQECPTVEO-UHFFFAOYSA-M 38683 InChI=1S/C7H7NO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3/p-1 CPD-9140 cpd25576 MNXM10061 3-methyl-4-nitrocatechol 3-methyl-4-nitrocatechol C7H7NO4 169 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1ccc(c(c1C)O)O InChI=1S/C7H7NO4/c1-4-5(8(11)12)2-3-6(9)7(4)10/h2-3,9-10H,1H3/CRV:8.5 CPD-9142 cpd25577 MNXM9833 2-hydroxy-5-nitro-6-oxohepta-2,4-dienoate 2-hydroxy-5-nitro-6-oxohepta-2,4-dienoate C7H6NO6 201 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(C(=O)[O-])C/C=C(/N(=O)=O)\C(=O)C InChI=1S/C7H7NO6/c1-4(9)5(8(13)14)2-3-6(10)7(11)12/h2-3,10H,1H3,(H,11,12)/b5-2+,6-3+/CRV:8.5 CPD-9143 cpd25578 MNXM14251 2-hydroxy-5-nitropenta-2,4-dienoate 2-hydroxy-5-nitropenta-2,4-dienoate C5H4NO5 159 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=N(=O)/C=C/CC(=O)C(=O)[O-] InChI=1S/C5H5NO5/c7-4(5(8)9)2-1-3-6(10)11/h1-3,7H,(H,8,9)/b3-1+,4-2+/CRV:6.5 CPD-9144 cpd25579 MNXM10201 4-hydroxylaminotoluene 4-hydroxylaminotoluene C7H9NO 123 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ONc1ccc(cc1)C AGJOAIMUXIQLCN-UHFFFAOYSA-N InChI=1S/C7H9NO/c1-6-2-4-7(8-9)5-3-6/h2-5,8-9H,1H3 CPD-9146 cpd25580 MNXM10361 2-amino-5-methylphenol 2-amino-5-methylphenol C7H9NO 123 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1ccc(c(c1)O)N HCPJEHJGFKWRFM-UHFFFAOYSA-N InChI=1S/C7H9NO/c1-5-2-3-6(8)7(9)4-5/h2-4,9H,8H2,1H3 CPD-9147 cpd25581 MNXM478532 2-amino-5-methyl-muconate semialdehyde 2-amino-5-methyl-muconate semialdehyde C7H9NO3 155 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C(=C/C=C(/C(=O)[O-])\[NH2+])/C RJEIXJLDJPPFTI-JGDUWUCISA-N InChI=1S/C7H9NO3/c1-5(4-9)2-3-6(8)7(10)11/h2-4H,8H2,1H3,(H,10,11)/b5-2-,6-3+ cpd25582 MNXM14902 5-methyl-picolinate 5-methyl-picolinate C7H6NO2 137 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Cc1ccc(nc1)C(=O)[O-] HWMYXZFRJDEBKC-UHFFFAOYSA-M InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)/p-1 CPD-9149 cpd25583 MNXM478531 2-amino-5-methyl-muconate 2-amino-5-methyl-muconate C7H8NO4 171 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C(=C/C=C(/C(=O)[O-])\[NH2+])/C GGEDKFZSIJEMTA-VOERYJCWSA-M InChI=1S/C7H9NO4/c1-4(6(9)10)2-3-5(8)7(11)12/h2-3H,8H2,1H3,(H,9,10)(H,11,12)/p-1/b4-2-,5-3+ cpd25584 MNXM9609 1-chloro-4-nitrosobenzene 1-chloro-4-nitrosobenzene C6H4ClNO 141 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=Nc1ccc(cc1)Cl IEYSGPZUULPJPQ-UHFFFAOYSA-N InChI=1S/C6H4ClNO/c7-5-1-3-6(8-9)4-2-5/h1-4H CPD-9155 cpd25585 MNXM9608 1-chloro-4-hydroxylaminobenzene 1-chloro-4-hydroxylaminobenzene C6H6ClNO 143 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ONc1ccc(cc1)Cl VVQDMDRAUXFEND-UHFFFAOYSA-N InChI=1S/C6H6ClNO/c7-5-1-3-6(8-9)4-2-5/h1-4,8-9H CPD-9156 cpd25586 MNXM9792 2-amino-5-chlorophenol 2-amino-5-chlorophenol C6H6ClNO 143 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(c(c1)O)N FZCQMIRJCGWWCL-UHFFFAOYSA-N 75051 InChI=1S/C6H6ClNO/c7-4-1-2-5(8)6(9)3-4/h1-3,9H,8H2 C20669 CPD-9158 cpd25587 MNXM164298 4-hydroxy-2-keto-5-methyl-6-oxo-3-hexenoate 4-hydroxy-2-keto-5-methyl-6-oxo-3-hexenoate C7H7O5 172 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C[CH](C(=O)CC(=O)C(=O)[O-])C HUERLDOVKZMNGE-GORDUTHDSA-M InChI=1S/C7H8O5/c1-4(3-8)5(9)2-6(10)7(11)12/h2-4,9H,1H3,(H,11,12)/p-1/b5-2+ CPD-9159 cpd25588 MNXM9790 2-amino-5-chloromuconate 2-amino-5-chloromuconate C6H5ClNO4 191 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C(=C\C=C(/C(=O)[O-])\[NH2+])/Cl KNAXVHYDFDBJMN-ZPUQHVIOSA-M InChI=1S/C6H6ClNO4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,8H2,(H,9,10)(H,11,12)/p-1/b3-1+,4-2+ CPD-9160 cpd25589 MNXM9791 2-amino-5-chloromuconate semialdehyde 2-amino-5-chloromuconate semialdehyde C6H6ClNO3 175 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C/C(=C\C=C(/C(=O)[O-])\[NH2+])/Cl YEIFVAPTZWXPNE-GRSRPBPQSA-N 75057;75320 InChI=1S/C6H6ClNO3/c7-4(3-9)1-2-5(8)6(10)11/h1-3H,8H2,(H,10,11)/b4-1+,5-2+ C20670 CPD-9161 cpd25590 MNXM481110 2-hydroxy-5-chloromuconate 2-hydroxy-5-chloromuconate C6H3ClO5 192 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C(=C\CC(=O)C(=O)[O-])/Cl NQNIOZLUWJONON-ZPUQHVIOSA-L InChI=1S/C6H5ClO5/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2,8H,(H,9,10)(H,11,12)/p-2/b3-1+,4-2+ CPD-9162 cpd25591 MNXM147637 2-oxo-4-hexenoate 2-oxo-4-hexenoate C6H7O3 128 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(=O)/C=C/CC SKGFXOFUJGUPDM-ARJAWSKDSA-M InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h3-4H,2H2,1H3,(H,8,9)/p-1/b4-3- CPD-19469 cpd25592 MNXM481099 2-oxo-4-hydroxyhexanoate 2-oxo-4-hydroxyhexanoate C6H7O4 144 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCC(=O)CC(=O)C(=O)[O-] KREFNAFBEMTFJQ-IHWYPQMZSA-M InChI=1S/C6H8O4/c1-4(7)2-3-5(8)6(9)10/h2-4,7H,1H3,(H,9,10)/p-1/b3-2- cpd25593 MNXM656 (3Z)-2-oxohex-3-enedioate (3Z)-2-oxohex-3-enedioate C6H4O5 158 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C/C=C\C(=O)C(=O)[O-] QTHJXLFFFTVYJC-UPHRSURJSA-L 64011;64015;64038 InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1- CPD-9167 cpd25594 MNXM681225 rubredoxin Fe-S center rubredoxin Fe-S center null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd25595 MNXM37441 4-ethylbenzoate 4-ethylbenzoate C9H9O2 150 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCc1ccc(cc1)C(=O)[O-] ZQVKTHRQIXSMGY-UHFFFAOYSA-M HMDB02097 90074 InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)/p-1 CPD-9172 cpd25596 MNXM32351 1,4-dicarboxynaphthalene 1,4-dicarboxynaphthalene C12H6O4 216 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1ccc(c2c1cccc2)C(=O)[O-] ABMFBCRYHDZLRD-UHFFFAOYSA-L InChI=1S/C12H8O4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h1-6H,(H,13,14)(H,15,16)/p-2 CPD-9174 cpd25597 MNXM64028 N-vanillyl octanamide N-vanillyl octanamide C16H25NO3 279 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC(=O)NCc1ccc(c(c1)OC)O JYZDUDMWJFJCON-UHFFFAOYSA-N HMDB36326 InChI=1S/C16H25NO3/c1-3-4-5-6-7-8-16(19)17-12-13-9-10-14(18)15(11-13)20-2/h9-11,18H,3-8,12H2,1-2H3,(H,17,19) CPD-9180 cpd25598 MNXM64913 5-ene-7-methyl norcapsaicin 5-ene-7-methyl norcapsaicin C17H25NO3 291 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(CNC(=O)CCCCC=C(C)C)ccc1O WXTIJQRVQDXFGS-UHFFFAOYSA-N HMDB36327 InChI=1S/C17H25NO3/c1-13(2)7-5-4-6-8-17(20)18-12-14-9-10-15(19)16(11-14)21-3/h7,9-11,19H,4-6,8,12H2,1-3H3,(H,18,20) CPD-9181 cpd25599 MNXM64886 N-vanillyl nonanamide N-vanillyl nonanamide C17H27NO3 293 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCC(=O)NCc1ccc(c(c1)OC)O RGOVYLWUIBMPGK-UHFFFAOYSA-N HMDB29846 46936 InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20) CPD-9183 cpd25600 MNXM57106 IDP-D-mannose IDP-D-mannose C16H22N4O16P2 590 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2nc[nH]c3=O)[O-])[O-])[C@H]([C@H]([C@@H]1O)O)O MDCWIRPAAZMRRI-HKYXEKDMSA-L InChI=1S/C16H24N4O16P2/c21-1-5-8(22)10(24)12(26)16(34-5)35-38(30,31)36-37(28,29)32-2-6-9(23)11(25)15(33-6)20-4-19-7-13(20)17-3-18-14(7)27/h3-6,8-12,15-16,21-26H,1-2H2,(H,28,29)(H,30,31)(H,17,18,27)/p-2/t5-,6-,8-,9-,10+,11-,12+,15-,16?/m1/s1 CPD-9187 cpd25601 MNXM64652 2,2-Dihydroxyindane-1,3-dione 2,2-Dihydroxyindane-1,3-dione C9H6O4 178 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1c2ccccc2C(=O)C1(O)O FEMOMIGRRWSMCU-UHFFFAOYSA-N 86374 InChI=1S/C9H6O4/c10-7-5-3-1-2-4-6(5)8(11)9(7,12)13/h1-4,12-13H CPD-9188 cpd25602 MNXM37158 4,7-diphenyl-1,10-phenanthroline 4,7-diphenyl-1,10-phenanthroline C24H16N2 332 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc(cc1)c1ccnc2c1ccc1c2nccc1c1ccccc1 DHDHJYNTEFLIHY-UHFFFAOYSA-N 77995 InChI=1S/C24H16N2/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18/h1-16H CPD-9197 cpd25603 MNXM6006 (3R)-3-amino-3-phenylpropanoyl-CoA (3R)-3-amino-3-phenylpropanoyl-CoA C30H42N8O17P3S 914 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)C[C@H](c1ccccc1)[NH3+])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O SUUAAMNYLVZHRN-JOQFVOQGSA-K 79188;80761;83170 InChI=1S/C30H45N8O17P3S/c1-30(2,25(42)28(43)34-9-8-20(39)33-10-11-59-21(40)12-18(31)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)38-16-37-22-26(32)35-15-36-27(22)38/h3-7,15-16,18-19,23-25,29,41-42H,8-14,31H2,1-2H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-3/t18-,19-,23-,24-,25+,29-/m1/s1 C16833 CPD-9207 cpd25604 MNXM36440 3-exomethylenecephalosporin-C 3-exomethylenecephalosporin-C C14H18N3O6S 357 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(N[C@@H]1C(=O)N2[CH]1SCC(=C)[CH]2C(=O)[O-])CCC[C@H](C(=O)[O-])[NH3+] BWZHRGCVOALLHA-QDEBGFIHSA-M InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9-10,12H,1-5,15H2,(H,16,18)(H,20,21)(H,22,23)/p-1/t7-,9-,10?,12?/m1/s1 CPD-9208 cpd25605 MNXM22498 alpha-solanine alpha-solanine C45H74NO15 867 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@H]3[NH+]4C[C@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O ZGVSETXHNHBTRK-DCQIYAARSA-O HMDB34202 InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/p+1/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42+,43+,44-,45-/m0/s1 CPD-9211 cpd25606 MNXM13302 beta-solanine beta-solanine C39H64NO11 721 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@H]3[NH+]4C[C@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O OCVQAFQRXHOFMV-IEGURRFDSA-O HMDB33696 InChI=1S/C39H63NO11/c1-18-5-8-25-19(2)29-26(40(25)15-18)14-24-22-7-6-20-13-21(9-11-38(20,3)23(22)10-12-39(24,29)4)48-37-34(47)35(31(44)28(17-42)50-37)51-36-33(46)32(45)30(43)27(16-41)49-36/h6,18-19,21-37,41-47H,5,7-17H2,1-4H3/p+1/t18-,19+,21-,22+,23-,24-,25+,26-,27+,28+,29-,30+,31-,32-,33+,34+,35-,36-,37+,38-,39-/m0/s1 CPD-9212 cpd25607 MNXM13303 beta-D-Galactopyranoside, (3beta)-solanid-5-en-3-yl beta-D-Galactopyranoside, (3beta)-solanid-5-en-3-yl C33H54NO6 559 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](O[CH]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@H]3[NH+]4C[C@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O)O IDGKMGZVTKHZDA-XSHLZPODSA-O InChI=1S/C33H53NO6/c1-17-5-8-24-18(2)27-25(34(24)15-17)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)39-31-30(38)29(37)28(36)26(16-35)40-31/h6,17-18,20-31,35-38H,5,7-16H2,1-4H3/p+1/t17-,18+,20?,21+,22-,23-,24+,25-,26+,27-,28-,29-,30+,31?,32-,33-/m0/s1 CPD-9213 cpd25608 MNXM13288 beta(1)-Chaconine beta(1)-Chaconine C39H64NO10 705 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@H]3[NH+]4C[C@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O ZLSYCIYRYZUJCZ-MTXMLOAPSA-O HMDB30321 InChI=1S/C39H63NO10/c1-18-6-9-26-19(2)29-27(40(26)16-18)15-25-23-8-7-21-14-22(10-12-38(21,4)24(23)11-13-39(25,29)5)48-37-35(33(45)31(43)28(17-41)49-37)50-36-34(46)32(44)30(42)20(3)47-36/h7,18-20,22-37,41-46H,6,8-17H2,1-5H3/p+1/t18-,19+,20-,22-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33-,34+,35+,36-,37+,38-,39-/m0/s1 CPD-9215 cpd25609 MNXM164596 beta-D-Glucopyranoside, (3beta)-solanid-5-en-3-yl beta-D-Glucopyranoside, (3beta)-solanid-5-en-3-yl C33H54NO6 559 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[C@H]1CC[C@H]2[NH+](C1)[C@H]1C[C@@H]3[C@]([C@H]1[C@@H]2C)(C)CC[C@]1([C@H]3CC=C2[C@]1(C)CC[CH](C2)O[C@@H]1O[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)C POQFUAVGKLMRNZ-KMWQNQBRSA-O HMDB33678 InChI=1S/C33H53NO6/c1-17-6-9-23-18(2)25-24(34(23)16-17)15-22-21-8-7-19-14-20(39-30-28(37)26(35)27(36)29(38)40-30)10-11-32(19,4)33(21,5)13-12-31(22,25)3/h7,17-18,20-30,35-38H,6,8-16H2,1-5H3/p+1/t17-,18+,20?,21-,22-,23+,24-,25-,26-,27-,28+,29-,30+,31-,32-,33-/m0/s1 CPD-9216 cpd25610 MNXM159612 Phenethicilin Phenethicilin C17H19N2O5S 364 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C[CH](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C)Oc1ccccc1 NONJJLVGHLVQQM-JHXYUMNGSA-M 52427;52428 InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/p-1/t9?,11-,12+,15-/m1/s1 CPD-9222 cpd25611 MNXM130002 phenoxypropylpenicillin phenoxypropylpenicillin C18H21KN2O5S 416.532 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [K][O-]C(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)[CH](Oc1ccccc1)CC ULBKMFLWMIGVOJ-CFXUUZMDSA-M 32062 InChI=1S/C18H22N2O5S.K/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20;/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24);/q;+1/p-1/t11?,12-,13+,16-;/m1./s1 C13110 CPD-9223 cpd25612 MNXM46064 cephalosporin 87/312 cephalosporin 87/312 C21H15N4O8S2 516 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(N[CH]1C(=O)N2[CH]1SCC(=C2C(=O)[O-])/C=C/c1ccc(cc1N(=O)=O)N(=O)=O)Cc1cccs1 InChI=1S/C21H16N4O8S2/c26-16(9-14-2-1-7-34-14)22-17-19(27)23-18(21(28)29)12(10-35-20(17)23)4-3-11-5-6-13(24(30)31)8-15(11)25(32)33/h1-8,17,20H,9-10H2,(H,22,26)(H,28,29)/b4-3+/CRV:24.5,25.5 CPD-9230 cpd25613 MNXM173424 (7R)-3-((E)-2,4-Dinitrostyryl)-7-(2-thienylacetamido)-3-cephem-4-carboxylic acid (7R)-3-((E)-2,4-Dinitrostyryl)-7-(2-thienylacetamido)-3-cephem-4-carboxylic acid C21H15N4O8S2 516 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])/C=C/c1ccc(cc1N(=O)=O)N(=O)=O)Cc1cccs1 InChI=1S/C21H16N4O8S2/c26-16(9-14-2-1-7-34-14)22-17-19(27)23-18(21(28)29)12(10-35-20(17)23)4-3-11-5-6-13(24(30)31)8-15(11)25(32)33/h1-8,17,20H,9-10H2,(H,22,26)(H,28,29)/b4-3+/t17-,20-/m1/s1/CRV:24.5,25.5 cpd25614 MNXM38955 6-beta-Iodopenicillanate 6-beta-Iodopenicillanate C8H9INO3S 327 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)I XWDSFLSFDJZQTM-ALEPSDHESA-M InChI=1S/C8H10INO3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,1-2H3,(H,12,13)/p-1/t3-,4+,6-/m1/s1 CPD-9236 cpd25615 MNXM683743 (Z)-11-octadecenoic acid (Z)-11-octadecenoic acid C18H33O2 282 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCC/C=C\CCCCCCCCCC(=O)[O-] UWHZIFQPPBDJPM-BQYQJAHWSA-M HMDB03231;HMDB10377 28727;27260;9918;30827;30828;36023;50464;30826;46425;50498 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/p-1/b8-7+ C08367 CPD-17257;CPD-9247 cpd25616 MNXM105361 ginsenoside Rd ginsenoside Rd C48H82O18 946 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O RLDVZILFNVRJTL-IWFVLDDISA-N HMDB35778 67988 InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,45-,46+,47+,48-/m0/s1 C20725 CPD-9249 cpd25617 MNXM10146 4,4a-dihydroxy-dihydro-dibenzo-p-dioxin 4,4a-dihydroxy-dihydro-dibenzo-p-dioxin C12H10O4 218 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1C=CC=C2[C@]1(O)Oc1ccccc1O2 IYMGVVSBFUUUDL-UHFFFAOYSA-N InChI=1S/C12H10O4/c13-10-6-3-7-11-12(10,14)16-9-5-2-1-4-8(9)15-11/h1-7,10,13-14H CPD-925 cpd25618 MNXM105360 ginsenoside Rb1 ginsenoside Rb1 C54H92O23 1108 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O GZYPWOGIYAIIPV-JBDTYSNRSA-N HMDB35892 67989 InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1 C20713 CPD-9250 cpd25619 MNXM172056 (3R,5R)-clavaldehyde (3R,5R)-clavaldehyde C8H6NO5 197 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C/C=C/1\O[C@H]2N([C@H]1C(=O)[O-])C(=O)C2 NABDJFSYSZIMMH-SVVJFQMGSA-M InChI=1S/C8H7NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1-2,6-7H,3H2,(H,12,13)/p-1/b4-1-/t6-,7?/m1/s1 cpd25620 MNXM57541 internal aldimine internal aldimine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1[nH]cc(c2c1[O-][H][N+](=C2)*)COP(=O)(=O)O CPD-9266 cpd25621 MNXM8279 allylsulfenate allylsulfenate C3H6OS 90 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OSCC=C WLHNIAVMSNXYHO-UHFFFAOYSA-N InChI=1S/C3H6OS/c1-2-3-5-4/h2,4H,1,3H2 CPD-9273 cpd25622 MNXM8869 3-methylsulfinyl-L-alanine 3-methylsulfinyl-L-alanine C4H9NO3S 151 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CS(=O)C[C@@H](C(=O)[O-])[NH3+] ZZLHPCSGGOGHFW-BUKSALPDSA-N InChI=1S/C4H9NO3S/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-,9?/m0/s1 CPD-9277 cpd25623 MNXM78219 PCSO PCSO C6H13NO3S 179 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([NH3+])CS(=O)CCC JZKMSAGUCSIIAH-UHFFFAOYSA-N HMDB29442 InChI=1S/C6H13NO3S/c1-2-3-11(10)4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9) cpd25624 MNXM11525 3-(ethylsulfinyl)-L-alanine 3-(ethylsulfinyl)-L-alanine C5H11NO3S 165 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([NH3+])CS(=O)CC CSZTZFUEOCFFJH-UHFFFAOYSA-N HMDB37057 InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) CPD-9280 cpd25625 MNXM725072 n-nonane n-nonane C9H20 128 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCC BKIMMITUMNQMOS-UHFFFAOYSA-N HMDB29595 32892 InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3 CPD-9284 cpd25626 MNXM73202 n-pentane n-pentane C5H12 72 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC OFBQJSOFQDEBGM-UHFFFAOYSA-N HMDB29603 37830;25888;25889;43771 InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3 CPD-9285 cpd25627 MNXM56143 n-heptane n-heptane C7H16 100 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCC IMNFDUFMRHMDMM-UHFFFAOYSA-N HMDB31447 43098;32891;43095 InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3 CPD-9286 cpd25628 MNXM724551 n-decane n-decane C10H22 142 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCC DIOQZVSQGTUSAI-UHFFFAOYSA-N HMDB31450 41808;32894;41801 InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3 CPD-9287 cpd25629 MNXM725834 n-undecane n-undecane C11H24 156 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCC RSJKGSCJYJTIGS-UHFFFAOYSA-N HMDB31445 46342;32899;46341 InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3 CPD-9289 cpd25630 MNXM63032 N-acetyl-(L)-arginine N-acetyl-(L)-arginine C8H16N4O3 216 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@H](C(=O)[O-])CCCNC(=[NH2+])N SNEIUMQYRCDYCH-LURJTMIESA-N HMDB04620 40521;61889 InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1 CPD-9291 cpd25631 MNXM31062 (3R)-hydroxy-N-acetyl-(L)-arginine (3R)-hydroxy-N-acetyl-(L)-arginine C8H16N4O4 232 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@@H]([CH](CCNC(=[NH2+])N)O)C(=O)[O-] YBWBVAVHEWQYMK-GDVGLLTNSA-N InChI=1S/C8H16N4O4/c1-4(13)12-6(7(15)16)5(14)2-3-11-8(9)10/h5-6,14H,2-3H2,1H3,(H,12,13)(H,15,16)(H4,9,10,11)/t5?,6-/m0/s1 CPD-9292 cpd25632 MNXM13030 prop-2-enethial prop-2-enethial C3H4S 72 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC=S GPRPXLGCWOJFQZ-UHFFFAOYSA-N 59787 InChI=1S/C3H4S/c1-2-3-4/h2-3H,1H2 CPD-9293 cpd25633 MNXM81272 S-allylmercapto-L-cysteine S-allylmercapto-L-cysteine C5H9NOS2 163 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CCSSCC(=O)N VLNBEAZKLKJCIY-UHFFFAOYSA-N InChI=1S/C5H9NOS2/c1-2-3-8-9-4-5(6)7/h2H,1,3-4H2,(H2,6,7) CPD-9294 cpd25634 MNXM14360 2-vinyl-[4H]-1,3-dithin 2-vinyl-[4H]-1,3-dithin C6H8S2 144 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C[CH]1SCC=CS1 XUKBDTUPIIADOP-UHFFFAOYSA-N HMDB34901 InChI=1S/C6H8S2/c1-2-6-7-4-3-5-8-6/h2-4,6H,1,5H2 CPD-9295 cpd25635 MNXM14643 3-vinyl-[4H]-1,2-dithin 3-vinyl-[4H]-1,2-dithin C6H8S2 144 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C[CH]1CC=CSS1 NLHCAGKOLUBCBZ-UHFFFAOYSA-N InChI=1S/C6H8S2/c1-2-6-4-3-5-7-8-6/h2-3,5-6H,1,4H2 CPD-9296 cpd25636 MNXM11532 3-(Ethylthio)alanine 3-(Ethylthio)alanine C5H11NO2S 149 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([NH3+])CSCC ULXKXLZEOGLCRJ-BYPYZUCNSA-N InChI=1S/C5H11NO2S/c1-2-9-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 CPD-9300 cpd25637 MNXM8001 1-propenylsulfenate 1-propenylsulfenate C3H6OS 90 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C/SO MJPOWQTYEJVYKF-NSCUHMNNSA-N HMDB31636 InChI=1S/C3H6OS/c1-2-3-5-4/h2-4H,1H3/b3-2+ CPD-9304 cpd25638 MNXM22055 thiosulfinate thiosulfinate C6H11OS2 163 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C/C=C/SS(=O)/C=C/C InChI=1S/C6H11OS2/c1-3-5-8-9(7)6-4-2/h3-7H,1-2H3/q+1/b5-3+,6-4+/CRV:9+1 CPD-9306 cpd25639 MNXM680770 PRENSCO PRENSCO C6H11NO3S 177 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([NH3+])CS(=O)/C=C/C OKYHUOHBRKWCQJ-NSCUHMNNSA-N InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+ cpd25640 MNXM17599 ethylsulfenate ethylsulfenate C2H6OS 78 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCSO HRKZEUPYFXLVQW-UHFFFAOYSA-N InChI=1S/C2H6OS/c1-2-4-3/h3H,2H2,1H3 CPD-9311 cpd25641 MNXM11523 Bimethyl Bimethyl C2H6 30 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC OTMSDBZUPAUEDD-UHFFFAOYSA-N 42266;23975;42260 InChI=1S/C2H6/c1-2/h1-2H3 CPD-9312 cpd25642 MNXM16976 1-Cyclopropene 1-Cyclopropene C3H4 40 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C1=CC1 OOXWYYGXTJLWHA-UHFFFAOYSA-N 51205 InChI=1S/C3H4/c1-2-3-1/h1-2H,3H2 CPD-9315 cpd25643 MNXM149105 3-amino-3-oxopropanoate 3-amino-3-oxopropanoate C3H4NO3 103 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC(=O)N CGJMROBVSBIBKP-UHFFFAOYSA-M 43991;32384;43988;49102 InChI=1S/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)/p-1 CPD-9326 cpd25644 MNXM64952 nornorcapsaicin nornorcapsaicin C16H23NO3 277 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(CNC(=O)CC/C=C/C(C)C)ccc1O UTTHCQMKBGTYNK-GQCTYLIASA-N HMDB36325 InChI=1S/C16H23NO3/c1-12(2)6-4-5-7-16(19)17-11-13-8-9-14(18)15(10-13)20-3/h4,6,8-10,12,18H,5,7,11H2,1-3H3,(H,17,19)/b6-4+ CPD-9330 cpd25645 MNXM64953 nornordihydrocapsaicin nornordihydrocapsaicin C16H25NO3 279 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(CNC(=O)CCCCC(C)C)ccc1O WQFXXCXOXXAOII-UHFFFAOYSA-N InChI=1S/C16H25NO3/c1-12(2)6-4-5-7-16(19)17-11-13-8-9-14(18)15(10-13)20-3/h8-10,12,18H,4-7,11H2,1-3H3,(H,17,19) CPD-9332 cpd25646 MNXM56623 homodihydrocapsaicin homodihydrocapsaicin C19H31NO3 321 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(CNC(=O)CCCCCCCC(C)C)ccc1O AKDLSISGGARWFP-UHFFFAOYSA-N HMDB36330 InChI=1S/C19H31NO3/c1-15(2)9-7-5-4-6-8-10-19(22)20-14-16-11-12-17(21)18(13-16)23-3/h11-13,15,21H,4-10,14H2,1-3H3,(H,20,22) CPD-9333 cpd25647 MNXM38039 5-azacytosine 5-azacytosine C3H4N4O 112 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1nc(=O)[nH]cn1 MFEFTTYGMZOIKO-UHFFFAOYSA-N 72474 InChI=1S/C3H4N4O/c4-2-5-1-6-3(8)7-2/h1H,(H3,4,5,6,7,8) CPD-9334 cpd25648 MNXM63861 N-methylammelide N-methylammelide C4H6N4O2 142 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNc1nc(O)nc(=O)[nH]1 KSAQXHNQSXGKQN-UHFFFAOYSA-N InChI=1S/C4H5N4O2/c1-5-2-6-3(9)8-4(10)7-2/h1H3,(H2-,5,6,7,8,9,10)/q-1 CPD-9335 cpd25649 MNXM63730 N-dimethylammelide N-dimethylammelide C5H9N5O 155 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN(c1nc(N)[nH]c(=O)n1)C CPBYSBMOJQTYIZ-UHFFFAOYSA-O InChI=1S/C5H9N5O/c1-10(2)4-7-3(6)8-5(11)9-4/h1-2H3,(H3,6,7,8,9,11)/p+1 CPD-9336 cpd25650 MNXM13800 (Z,E)-alpha-farnesene (Z,E)-alpha-farnesene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C/C(=C\C/C=C(/CCC=C(C)C)\C)/C CXENHBSYCFFKJS-OXYODPPFSA-N 39238 InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10-,15-12+ CPD-9338 cpd25651 MNXM41753 ametryn sulfoxide ametryn sulfoxide C9H17N5OS 243 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCNc1nc(NC(C)C)nc(n1)S(=O)C YZDHPBVFESXGFY-UHFFFAOYSA-O InChI=1S/C9H16N5OS/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)16(4)15/h6H,5H2,1-4H3,(H-,10,11,12,13,14)/q-1/p+1 CPD-9345 cpd25652 MNXM63873 N-methylisocyanurate N-methylisocyanurate C4H5N3O3 143 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1[nH]c(=O)[nH]c(=O)n1C JKFBDXNBNZXCCV-UHFFFAOYSA-M InChI=1S/C4H5N3O3/c1-7-3(9)5-2(8)6-4(7)10/h1H3,(H2,5,6,8,9,10)/p-1 CPD-9346 cpd25653 MNXM34483 2,4,6-triaminopyrimidine 2,4,6-triaminopyrimidine C4H8N5 125 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Nc1cc(N)[nH+]c(n1)N JTTIOYHBNXDJOD-UHFFFAOYSA-O 39857 InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)/p+1 CPD-9357 cpd25654 MNXM37374 2,6-Diamino-4-chloropyrimidine 2,6-Diamino-4-chloropyrimidine C4H5ClN4 144 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1cc(Cl)nc(n1)N QJIUMVUZDYPQRT-UHFFFAOYSA-O InChI=1S/C4H5ClN4/c5-2-1-3(6)9-4(7)8-2/h1H,(H4,6,7,8,9)/p+1 cpd25655 MNXM14249 2-hydroxy-4-isopropylamino-6-amino-s-triazine 2-hydroxy-4-isopropylamino-6-amino-s-triazine C6H11N5O 169 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(Nc1nc(N)[nH]c(=O)n1)C GCKLGRUZDXSATG-UHFFFAOYSA-N 83463 InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12) CPD-9368 cpd25656 MNXM13304 GIPA GIPA C8H16N2O3 188 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+][C@H](C(=O)[O-])CCC(=O)NC(C)C CABXGBMKSVRWOG-LURJTMIESA-N 85420;85891 InChI=1S/C8H16N2O3/c1-5(2)10-7(11)4-3-6(9)8(12)13/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1 CPD-9372 cpd25657 MNXM13305 GALO GALO C8H16N2O4 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](NC(=O)CC[C@@H](C(=O)[O-])[NH3+])C JJWXGBABENFUNJ-WDSKDSINSA-N 85421;85894 InChI=1S/C8H16N2O4/c1-5(4-11)10-7(12)3-2-6(9)8(13)14/h5-6,11H,2-4,9H2,1H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1 CPD-9373 cpd25658 MNXM8817 L-2-aminopropan-1-ol L-2-aminopropan-1-ol C3H10NO 75 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[C@H]([NH3+])CO BKMMTJMQCTUHRP-VKHMYHEASA-O 78502;85422 InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3/p+1/t3-/m0/s1 CPD-9374 cpd25659 MNXM12043 L-2-aminopropionaldehyde L-2-aminopropionaldehyde C3H8NO 73 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[C@H]([NH3+])C=O QPMCUNAXNMSGTK-VKHMYHEASA-O InChI=1S/C3H7NO/c1-3(4)2-5/h2-3H,4H2,1H3/p+1/t3-/m0/s1 CPD-9375 cpd25660 MNXM9422 (3S,5R)-carbapenam (3S,5R)-carbapenam C7H8NO3 155 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]1CC[C@H]2N1C(=O)C2 RJPDELAUUYAFTQ-UHNVWZDZSA-M InChI=1S/C7H9NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h4-5H,1-3H2,(H,10,11)/p-1/t4-,5+/m1/s1 CPD-9376 cpd25661 MNXM78246 1-aminopropane 1-aminopropane C3H10N 59 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCC[NH3+] WGYKZJWCGVVSQN-UHFFFAOYSA-O HMDB34006 39870;38938;39865;566825 InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3/p+1 CPD-9379 cpd25662 MNXM21729 2-amino-1,3-propanediol 2-amino-1,3-propanediol C3H10NO2 91 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OCC(CO)[NH3+] KJJPLEZQSCZCKE-UHFFFAOYSA-O InChI=1S/C3H9NO2/c4-3(1-5)2-6/h3,5-6H,1-2,4H2/p+1 CPD-9382 cpd25663 MNXM55343 Methyl glycinate Methyl glycinate C3H8NO2 89 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COC(=O)C[NH3+] KQSSATDQUYCRGS-UHFFFAOYSA-O 87375 InChI=1S/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3/p+1 CPD-9383 cpd25664 MNXM89534 gamma-glutamyl-p-nitroanilide gamma-glutamyl-p-nitroanilide C11H13N3O5 267 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(Nc1ccc(cc1)N(=O)=O)CC[C@@H](C(=O)[O-])[NH3+] InChI=1S/C11H13N3O5/c12-9(11(16)17)5-6-10(15)13-7-1-3-8(4-2-7)14(18)19/h1-4,9H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1/CRV:14.5 CPD-9385 cpd25665 MNXM73399 D-perosamine D-perosamine C6H14NO4 163 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=C[C@H]([C@H]([C@@H]([C@H](O)C)[NH3+])O)O UEHGPSGGFKLPTD-KVTDHHQDSA-O 32571 InChI=1S/C6H13NO4/c1-3(9)5(7)6(11)4(10)2-8/h2-6,9-11H,7H2,1H3/p+1/t3-,4-,5-,6-/m1/s1 CPD-9386 cpd25666 MNXM18025 4-amino-4,6-dideoxy-D-mannose 4-amino-4,6-dideoxy-D-mannose C16H25N6O15P2 604 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)[NH3+])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O PMFIPWCEUCAMAY-YVXBHLEUSA-M 73996;74045 InChI=1S/C16H26N6O14P2/c1-4-6(17)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)22-3-19-7-12(22)20-16(18)21-13(7)27/h3-6,8-11,14-15,23-26H,2,17H2,1H3,(H,28,29)(H,30,31)(H3,18,20,21,27)/p-1/t4-,5-,6-,8-,9+,10-,11+,14-,15-/m1/s1 C20638 CPD-9387 cpd25667 MNXM18026 GDP-L-colitose GDP-L-colitose C16H23N5O14P2 573 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2O[C@@H](C)[C@H](C[C@@H]2O)O)[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O GRUFZTGABLSDFG-CQDAXFISSA-L 73932;73946 InChI=1S/C16H25N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-8,10-11,14-15,22-25H,2-3H2,1H3,(H,27,28)(H,29,30)(H3,17,19,20,26)/p-2/t5-,6-,7-,8+,10+,11+,14+,15+/m0/s1 C20613 CPD-9391 cpd25668 MNXM11650 GDP-4-dehydro-3,6-dideoxymannose GDP-4-dehydro-3,6-dideoxymannose C16H21N5O14P2 571 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2O[C@H](C)C(=O)C[C@@H]2O)[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O ACAXSHCRYZSKNE-FFJBUIDMSA-L 73931;73940 InChI=1S/C16H23N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-5,7-8,10-11,14-15,23-25H,2-3H2,1H3,(H,27,28)(H,29,30)(H3,17,19,20,26)/p-2/t5-,7+,8-,10-,11-,14-,15-/m1/s1 C20612 CPD-9392 cpd25669 MNXM41600 tyvelose tyvelose C6H12O4 148 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@H](O)[C@H](O[C@@H]1C)O KYPWIZMAJMNPMJ-VANKVMQKSA-N 59988 InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4+,5+,6+/m1/s1 C21062 CPD-16417 cpd25670 MNXM148949 3,6-dideoxy-L-arabino-hexose 3,6-dideoxy-L-arabino-hexose C6H12O4 148 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1C[C@@H](O)[C@H](O[C@H]1C)O KYPWIZMAJMNPMJ-KCDKBNATSA-N 78773 InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4+,5+,6-/m0/s1 CPD-16412 cpd25671 MNXM89257 (3,6-dideoxy-4-C-(1-hydroxyethyl)-D-xylo-hexose (3,6-dideoxy-4-C-(1-hydroxyethyl)-D-xylo-hexose C8H16O5 192 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1O[C@H](C)[C@@](C[C@H]1O)(O)[C@H](O)C GBHWSZVYPRVYEL-PVFLNQBWSA-N InChI=1S/C8H16O5/c1-4(9)8(12)3-6(10)7(11)13-5(8)2/h4-7,9-12H,3H2,1-2H3/t4-,5-,6-,7-,8+/m1/s1 CPD-9397 cpd25672 MNXM89258 yersiniose B yersiniose B C8H16O5 192 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1O[C@H](C)[C@](C[C@H]1O)(O)[C@@H](O)C GBHWSZVYPRVYEL-SLBCVNJHSA-N InChI=1S/C8H16O5/c1-4(9)8(12)3-6(10)7(11)13-5(8)2/h4-7,9-12H,3H2,1-2H3/t4-,5+,6+,7+,8+/m0/s1 CPD-9398 cpd25673 MNXM41256 3,6-dideoxy-D-ribo-hexose 3,6-dideoxy-D-ribo-hexose C6H12O4 148 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O)[C@H](O[C@@H]1C)O KYPWIZMAJMNPMJ-MOJAZDJTSA-N 59993 InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4+,5-,6+/m1/s1 CPD-16415 cpd25674 MNXM11260 D-aminoadipate D-aminoadipate C6H10NO4 161 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCC[C@H](C(=O)[O-])[NH3+] OYIFNHCXNCRBQI-SCSAIBSYSA-M 37025 InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p-1/t4-/m1/s1 CPD-9400 cpd25675 MNXM30994 (2S,5S)-5-carboxyethyl proline (2S,5S)-5-carboxyethyl proline C8H12NO4 187 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H]1CC[C@H]([NH2+]1)C(=O)[O-] ZASXUESHZGBSOD-WDSKDSINSA-M InChI=1S/C8H13NO4/c10-7(11)4-2-5-1-3-6(9-5)8(12)13/h5-6,9H,1-4H2,(H,10,11)(H,12,13)/p-1/t5-,6-/m0/s1 CPD-9401 cpd25676 MNXM30991 (2S,5R)-5-carboxymethyl proline (2S,5R)-5-carboxymethyl proline C7H10NO4 173 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@H]1CC[C@H]([NH2+]1)C(=O)[O-] LIZWYFXJOOUDNV-UHNVWZDZSA-M InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1/t4-,5+/m1/s1 CPD-9402 cpd25677 MNXM170945 (2R,5R)-5-carboxymethyl proline (2R,5R)-5-carboxymethyl proline C7H10NO4 173 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@H]1CC[C@@H]([NH2+]1)C(=O)[O-] LIZWYFXJOOUDNV-RFZPGFLSSA-M InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1/t4-,5-/m1/s1 CPD-9403 cpd25678 MNXM36227 3-(carboxymethyl-amino)-propionate 3-(carboxymethyl-amino)-propionate C5H8NO4 147 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[NH2+]CCC(=O)[O-] GAUBNQMYYJLWNF-UHFFFAOYSA-M HMDB33550 InChI=1S/C5H9NO4/c7-4(8)1-2-6-3-5(9)10/h6H,1-3H2,(H,7,8)(H,9,10)/p-1 CPD-9405 cpd25679 MNXM5993 (2R,3S)-beta-methylmalyl-CoA (2R,3S)-beta-methylmalyl-CoA C26H37N7O20P3S 897 ModelSEED -5 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)[C@@H]([C@@H](C(=O)[O-])O)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O OTENCPQKSBPYCM-IGVLTWCCSA-I 27855;21284;6330;75634 InChI=1S/C26H42N7O20P3S/c1-12(16(35)24(39)40)25(41)57-7-6-28-14(34)4-5-29-22(38)19(37)26(2,3)9-50-56(47,48)53-55(45,46)49-8-13-18(52-54(42,43)44)17(36)23(51-13)33-11-32-15-20(27)30-10-31-21(15)33/h10-13,16-19,23,35-37H,4-9H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-5/t12-,13+,16+,17+,18+,19-,23+/m0/s1 C06027 CPD-9409 cpd25680 MNXM17060 (R)-citramalyl-CoA (R)-citramalyl-CoA C26H37N7O20P3S 897 ModelSEED -5 1 0 null 0 10000000 10000000 null null null C[C@](C(=O)[O-])(CC(=O)SCCNC(=O)CCNC(=O)[CH](C(COP(=O)(OP(=O)(OC[CH]1O[CH]([CH]([CH]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O XYGOWHUIVNMEIA-FCVHJOHKSA-I 75637;75860 InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-5/t13-,17-,18-,19+,23-,26-/m1/s1 C20746 CPD-9414 cpd25681 MNXM5311 2-methyl-trans-aconitate 2-methyl-trans-aconitate C7H5O6 188 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C/C(=C(\C(=O)[O-])/C)/C(=O)[O-] NUZLRKBHOBPTQV-ONEGZZNKSA-K 55353;58915 InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3+ C21250 CPD-9421 cpd25682 MNXM38178 5-ketooctanal 5-ketooctanal C8H16O2 144 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCC(=O)CCCC=O NKKMPIXWEPUSCG-UHFFFAOYSA-N InChI=1S/C8H14O2/c1-2-5-8(10)6-3-4-7-9/h7H,2-6H2,1H3 CPD-9422 cpd25683 MNXM14842 5-aminooctanal 5-aminooctanal C8H18NO 143 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCCC(=O)CCCC[NH3+] UYCHPUIDXXFEKR-UHFFFAOYSA-O InChI=1S/C8H17NO/c1-2-5-8(10)6-3-4-7-9/h2-7,9H2,1H3/p+1 CPD-9423 cpd25684 MNXM40282 adenosine 5'-propyl phosphate adenosine 5'-propyl phosphate C13H19N5O7P 389 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCOP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-] XAMXMSZRQHPMRX-QYVSTXNMSA-M InChI=1S/C13H20N5O7P/c1-2-3-23-26(21,22)24-4-7-9(19)10(20)13(25-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H,21,22)(H2,14,15,16)/p-1/t7-,9-,10-,13-/m1/s1 CPD-9429 cpd25685 MNXM11363 DBTO DBTO C12H8OS 200 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=s1c2ccccc2c2c1cccc2 NGDPCAMPVQYGCW-UHFFFAOYSA-N 23683 InChI=1S/C12H8OS/c13-14-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H C21149 CPD-943 cpd25686 MNXM680816 propionyl-AMP propionyl-AMP C14H19N5O8P 417 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCC(=O)OP(=O)(OC[CH]1O[CH]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-] HXYASMGHIVHQEN-MEKHUTDWSA-M InChI=1S/C14H20N5O8P/c1-2-3-8(20)27-28(23,24)25-4-7-10(21)11(22)14(26-7)19-6-18-9-12(15)16-5-17-13(9)19/h5-7,10-11,14,21-22H,2-4H2,1H3,(H,23,24)(H2,15,16,17)/p-1/t7?,10-,11-,14?/m1/s1 cpd25687 MNXM491257 alpha-D-Galp2,6S2-(1->3)-beta-D-Galp2S-(1->4)-alpha-D-Galp2,6S2-(1->3)-D-Galp2S alpha-D-Galp2,6S2-(1->3)-beta-D-Galp2S-(1->4)-alpha-D-Galp2,6S2-(1->3)-D-Galp2S C24H36O39S6 1146 ModelSEED -6 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](COS(=O)(=O)[O-])O[C@@H]([C@@H]([C@H]2O)OS(=O)(=O)[O-])O)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H]([C@@H]([C@H]1OS(=O)(=O)[O-])O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1OS(=O)(=O)[O-])O)O)OS(=O)(=O)[O-] InChI=1S/C24H42O39S6/c25-1-5-9(27)11(29)18(61-67(42,43)44)22(54-5)57-15-8(4-52-65(36,37)38)56-23(19(13(15)31)62-68(45,46)47)59-16-10(28)6(2-26)55-24(20(16)63-69(48,49)50)58-14-7(3-51-64(33,34)35)53-21(32)17(12(14)30)60-66(39,40)41/h5-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)/t5-,6-,7-,8-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21+,22+,23-,24+/m1/s1/CRV:64.6,65.6,66.6,67.6,68.6,69.6 cpd25688 MNXM507558 DBTO2 DBTO2 C12H8O2S 216 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=S1(=O)c2ccccc2c2c1cccc2 InChI=1S/C12H8O2S/c13-15(14)11-7-3-1-5-9(11)10-6-2-4-8-12(10)15/h1-8H/CRV:15.6 cpd25689 MNXM48549 (2R)-4-malyl-CoA (2R)-4-malyl-CoA C25H35N7O20P3S 883 ModelSEED -5 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)C[C@H](C(=O)[O-])O)CCNC(=O)[CH](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O HJQWLHMLMCDAEL-UEOCDHLLSA-I 77427;77653 InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/p-5/t12-,13-,17-,18-,19+,23-/m1/s1 C20747 CPD-9449 cpd25690 MNXM8960 oleanolate 3-beta-D-glucuronoside-(3,1)-galactoside oleanolate 3-beta-D-glucuronoside-(3,1)-galactoside C42H64O14 794 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[CH]1O[CH](O[CH]2[C@@H](O)[CH](O[C@@H]([CH]2O)C(=O)[O-])O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)[O-])C)C)[C@@H]([C@H]([C@H]1O)O)O BQPYEFAVIPEQIK-ZCMSLZJGSA-L InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-30(48)31(29(47)32(56-35)33(49)50)55-34-28(46)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/p-2/t21-,22?,23-,24+,25-,26-,27-,28+,29?,30+,31?,32-,34?,35?,39-,40+,41+,42-/m0/s1 CPD-9461 cpd25691 MNXM12515 oleanolate 3-beta-D-glucuronoside-28-glucoside oleanolate 3-beta-D-glucuronoside-28-glucoside C42H65O14 794 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]4O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O YOSRLTNUOCHBEA-SGVKAIFKSA-M 67977 InChI=1S/C42H66O14/c1-37(2)14-16-42(36(52)56-34-30(48)27(45)26(44)22(19-43)53-34)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-31(49)28(46)29(47)32(55-35)33(50)51/h8,21-32,34-35,43-49H,9-19H2,1-7H3,(H,50,51)/p-1/t21-,22+,23-,24+,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,39-,40+,41+,42-/m0/s1 CPD-9462 cpd25692 MNXM8961 oleanolate 3-beta-D-glucuronoside-(3,1)-galactoside-28-glucoside oleanolate 3-beta-D-glucuronoside-(3,1)-galactoside-28-glucoside C48H75O19 956 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[CH]1O[CH](O[CH]2[C@@H](O)[CH](O[C@@H]([CH]2O)C(=O)[O-])O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[CH]2O[CH](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O QZMAEZWZCGBZFK-RQUNQMDJSA-M InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-33(56)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-35(58)36(34(57)37(66-41)38(59)60)65-39-32(55)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)/p-1/t22-,23?,24?,25-,26+,27-,28-,29+,30-,31-,32+,33+,34?,35+,36?,37-,39?,40?,41?,45-,46+,47+,48-/m0/s1 CPD-9464 cpd25693 MNXM12517 oleanolate-3-beta-D-glucuronoside-(3,1)-galactoside-(4,1)-glucoside-28-glucoside oleanolate-3-beta-D-glucuronoside-(3,1)-galactoside-(4,1)-glucoside-28-glucoside C54H85O24 1118 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[CH]1O[CH](O[CH]2[C@@H](O)[CH](O[C@@H]([CH]2O[CH]2O[CH](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)[O-])O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[CH]2O[CH](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O PXGJYJGHNZFNDH-PZISSMDJSA-M InChI=1S/C54H86O24/c1-49(2)14-16-54(48(70)78-46-38(66)35(63)32(60)26(21-57)73-46)17-15-52(6)22(23(54)18-49)8-9-28-51(5)12-11-29(50(3,4)27(51)10-13-53(28,52)7)74-47-39(67)40(75-44-36(64)33(61)30(58)24(19-55)71-44)41(42(77-47)43(68)69)76-45-37(65)34(62)31(59)25(20-56)72-45/h8,23-42,44-47,55-67H,9-21H2,1-7H3,(H,68,69)/p-1/t23-,24?,25?,26?,27-,28+,29-,30-,31+,32+,33-,34-,35-,36+,37+,38+,39+,40?,41?,42-,44?,45?,46?,47?,51-,52+,53+,54-/m0/s1 CPD-9467 cpd25694 MNXM12516 oleanolate-3-beta-D-glucuronoside-(3,1)-galactoside-(4,1)-glucoside oleanolate-3-beta-D-glucuronoside-(3,1)-galactoside-(4,1)-glucoside C48H74O19 956 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[CH]1O[CH](O[CH]2[C@@H](O)[CH](O[C@@H]([CH]2O[CH]2O[CH](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)[O-])O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)[O-])C)C)[C@@H]([C@H]([C@H]1O)O)O IKLJZXPOWHPNML-DUFICQLOSA-L InChI=1S/C48H76O19/c1-43(2)14-16-48(42(60)61)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-34(57)35(65-39-32(55)30(53)28(51)23(19-49)62-39)36(37(67-41)38(58)59)66-40-33(56)31(54)29(52)24(20-50)63-40/h8,22-37,39-41,49-57H,9-20H2,1-7H3,(H,58,59)(H,60,61)/p-2/t22-,23?,24?,25-,26+,27-,28-,29+,30-,31-,32+,33+,34+,35?,36?,37-,39?,40?,41?,45-,46+,47+,48-/m0/s1 CPD-9469 cpd25695 MNXM18296 gypsogenin-28-beta-D-glucoside gypsogenin-28-beta-D-glucoside C36H56O9 632 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]1O[CH](OC(=O)[C@@]23CCC(C[CH]3C3=CC[CH]4[C@@]([C@@]3(CC2)C)(C)CC[CH]2[C@]4(C)CC[C@@H]([C@@]2(C)C=O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O JGTHNRAJDIUMIQ-XKSKYZNJSA-N InChI=1S/C36H56O9/c1-31(2)13-15-36(30(43)45-29-28(42)27(41)26(40)22(18-37)44-29)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(39)33(4,19-38)23(32)9-12-35(24,34)6/h7,19,21-29,37,39-42H,8-18H2,1-6H3/t21?,22?,23?,24?,25-,26+,27-,28-,29?,32-,33-,34+,35+,36-/m0/s1 CPD-9472 cpd25696 MNXM105490 gypsogenate gypsogenate C30H44O5 486 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@]12CCC(C[CH]2C2=CC[CH]3[C@@]([C@@]2(CC1)C)(C)CC[CH]1[C@]3(C)CC[C@@H]([C@@]1(C)C(=O)[O-])O)(C)C PAIBKVQNJKUVCE-JUENUIDLSA-L 71531 InChI=1S/C30H46O5/c1-25(2)13-15-30(24(34)35)16-14-27(4)18(19(30)17-25)7-8-20-26(3)11-10-22(31)29(6,23(32)33)21(26)9-12-28(20,27)5/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/p-2/t19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1 CPD-9474 cpd25697 MNXM18294 gypsogenate-28-beta-D-glucoside gypsogenate-28-beta-D-glucoside C36H55O10 648 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[CH]1O[CH](OC(=O)[C@@]23CCC(C[CH]3C3=CC[CH]4[C@@]([C@@]3(CC2)C)(C)CC[CH]2[C@]4(C)CC[C@@H]([C@@]2(C)C(=O)[O-])O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O OKQLTVHTONLCTA-DLFRIZOCSA-M InChI=1S/C36H56O10/c1-31(2)13-15-36(30(44)46-28-27(41)26(40)25(39)21(18-37)45-28)16-14-33(4)19(20(36)17-31)7-8-22-32(3)11-10-24(38)35(6,29(42)43)23(32)9-12-34(22,33)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)/p-1/t20?,21?,22?,23?,24-,25+,26-,27-,28?,32+,33+,34+,35-,36-/m0/s1 CPD-9475 cpd25698 MNXM101474 16-alpha-hydroxygypsogenate 16-alpha-hydroxygypsogenate C30H44O6 502 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@]12CCC(C[CH]2C2=CC[CH]3[C@@]([C@@]2(C[CH]1O)C)(C)CC[CH]1[C@]3(C)CC[C@@H]([C@@]1(C)C(=O)[O-])O)(C)C NZUXOCGZXRCSGC-DRLBPWGQSA-L 71529 InChI=1S/C30H46O6/c1-25(2)13-14-30(24(35)36)18(15-25)17-7-8-19-26(3)11-10-21(31)29(6,23(33)34)20(26)9-12-27(19,4)28(17,5)16-22(30)32/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/p-2/t18-,19+,20+,21-,22+,26+,27+,28+,29-,30+/m0/s1 CPD-9476 cpd25699 MNXM14018 16-alpha--hydroxygypsogenic acid-28-beta-D-glucoside 16-alpha--hydroxygypsogenic acid-28-beta-D-glucoside C36H55O11 664 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[CH]1O[CH](OC(=O)[C@@]23CCC(C[CH]3C3=CC[CH]4[C@@]([C@@]3(C[CH]2O)C)(C)CC[CH]2[C@]4(C)CC[C@@H]([C@@]2(C)C(=O)[O-])O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O HLXPBKFHRUAJIQ-IJOZASFTSA-M InChI=1S/C36H56O11/c1-31(2)13-14-36(30(45)47-28-27(42)26(41)25(40)20(17-37)46-28)19(15-31)18-7-8-21-32(3)11-10-23(38)35(6,29(43)44)22(32)9-12-33(21,4)34(18,5)16-24(36)39/h7,19-28,37-42H,8-17H2,1-6H3,(H,43,44)/p-1/t19?,20?,21?,22?,23-,24?,25+,26-,27-,28?,32+,33+,34+,35-,36+/m0/s1 CPD-9477 cpd25700 MNXM105510 (3-beta,4-alpha)-3,23-Dihydroxyolean-12-en-28-oic acid (3-beta,4-alpha)-3,23-Dihydroxyolean-12-en-28-oic acid C30H47O4 472 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@@]1(C)[C@@H](O)CC[C@]2([CH]1CC[C@@]1([CH]2CC=C2[C@@]1(C)CC[C@@]1([CH]2CC(CC1)(C)C)C(=O)[O-])C)C PGOYMURMZNDHNS-MYPRUECHSA-M 69579 InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/p-1/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 CPD-9481 cpd25701 MNXM19259 2-beta,3-beta-Dihydroxyolean-12-ene-23,28-dioic acid 2-beta,3-beta-Dihydroxyolean-12-ene-23,28-dioic acid C30H44O6 502 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@]2(C)[C@H]([C@@]([C@H]1O)(C)C(=O)[O-])CC[C@@]1([CH]2CC=C2[C@@]1(C)CC[C@@]1([CH]2CC(C)(C)CC1)C(=O)[O-])C IDGXIXSKISLYAC-ICUCBUPUSA-L HMDB34551 InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/p-2/t18?,19-,20?,21+,22-,26+,27+,28+,29+,30-/m0/s1 CPD-9483 cpd25702 MNXM55960 3-Glc-hederagenin 3-Glc-hederagenin C36H57O9 634 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](O[CH]2CC[C@]3([CH]([C@@]2(C)CO)CC[C@@]2([CH]3CC=C3[C@@]2(C)CC[C@@]2([CH]3CC(C)(C)CC2)C(=O)[O-])C)C)[C@@H]([C@H]([C@@H]1O)O)O CCDRPBGPIXPGRW-DXJVSRMDSA-M InChI=1S/C36H58O9/c1-31(2)13-15-36(30(42)43)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(33(4,19-38)23(32)9-12-35(24,34)6)45-29-28(41)27(40)26(39)22(18-37)44-29/h7,21-29,37-41H,8-19H2,1-6H3,(H,42,43)/p-1/t21?,22-,23?,24?,25?,26-,27+,28-,29?,32+,33-,34-,35-,36+/m1/s1 CPD-9484 cpd25703 MNXM61274 23-Glc-medicagenic acid 23-Glc-medicagenic acid C36H55O11 664 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](OC(=O)[C@@]2(C)[C@@H](O)[C@@H](O)C[C@]3([C@H]2CC[C@@]2([CH]3CC=C3[C@@]2(C)CC[C@@]2([CH]3CC(CC2)(C)C)C(=O)[O-])C)C)[C@@H]([C@H]([C@@H]1O)O)O GMVJAWSHKWFNPN-NKAJMJATSA-M InChI=1S/C36H56O11/c1-31(2)11-13-36(29(43)44)14-12-33(4)18(19(36)15-31)7-8-22-32(3)16-20(38)27(42)35(6,23(32)9-10-34(22,33)5)30(45)47-28-26(41)25(40)24(39)21(17-37)46-28/h7,19-28,37-42H,8-17H2,1-6H3,(H,43,44)/p-1/t19?,20-,21+,22?,23+,24+,25-,26+,27-,28?,32+,33+,34+,35+,36-/m0/s1 CPD-9486 cpd25704 MNXM61275 28-Glc-medicagenic acid 28-Glc-medicagenic acid C36H55O11 664 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@@H]1O[CH](OC(=O)[C@@]23CCC(C[CH]3C3=CC[CH]4[C@@]([C@@]3(CC2)C)(C)CC[CH]2[C@]4(C)C[C@@H]([C@@H]([C@]2(C)C(=O)[O-])O)O)(C)C)[C@H]([C@@H]([C@H]1O)O)O GROAMHGOGCOGOE-YKQNLNIFSA-M InChI=1S/C36H56O11/c1-31(2)11-13-36(30(45)47-28-26(41)25(40)24(39)21(17-37)46-28)14-12-33(4)18(19(36)15-31)7-8-22-32(3)16-20(38)27(42)35(6,29(43)44)23(32)9-10-34(22,33)5/h7,19-28,37-42H,8-17H2,1-6H3,(H,43,44)/p-1/t19?,20-,21-,22?,23?,24-,25+,26-,27-,28?,32+,33+,34+,35+,36-/m0/s1 CPD-9487 cpd25705 MNXM55959 28-Glc-hederagenin 28-Glc-hederagenin C36H58O9 634 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1O[CH](OC(=O)[C@@]23CCC(C[CH]3C3=CC[CH]4[C@@]([C@@]3(CC2)C)(C)CC[CH]2[C@]4(C)CC[C@@H]([C@]2(C)CO)O)(C)C)[C@H]([C@@H]([C@H]1O)O)O WJMMBVSOQPALFO-BHYGPSQDSA-N InChI=1S/C36H58O9/c1-31(2)13-15-36(30(43)45-29-28(42)27(41)26(40)22(18-37)44-29)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(39)33(4,19-38)23(32)9-12-35(24,34)6/h7,21-29,37-42H,8-19H2,1-6H3/t21?,22-,23?,24?,25-,26-,27+,28-,29?,32-,33+,34+,35+,36-/m0/s1 CPD-9488 cpd25706 MNXM82510 3-Glc-soyasapogenol B 3-Glc-soyasapogenol B C36H60O8 620 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](O[CH]2CC[C@]3([CH]([C@@]2(C)CO)CC[C@@]2([CH]3CC=C3[C@@]2(C)CC[C@@]2([CH]3CC(C)(C)C[C@H]2O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O SOMDRJIVEKIXDG-BDNARWJWSA-N InChI=1S/C36H60O8/c1-31(2)16-21-20-8-9-24-33(4)12-11-26(44-30-29(42)28(41)27(40)22(18-37)43-30)34(5,19-38)23(33)10-13-36(24,7)35(20,6)15-14-32(21,3)25(39)17-31/h8,21-30,37-42H,9-19H2,1-7H3/t21?,22-,23?,24?,25-,26?,27-,28+,29-,30?,32-,33+,34-,35-,36-/m1/s1 CPD-9489 cpd25707 MNXM82509 22-Glc-soyasapogenol B 22-Glc-soyasapogenol B C36H60O8 620 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](O[C@@H]2CC(C)(C)C[CH]3[C@@]2(C)CC[C@@]2(C3=CC[CH]3[C@@]2(C)CC[CH]2[C@]3(C)CC[C@@H]([C@]2(C)CO)O)C)[C@@H]([C@H]([C@@H]1O)O)O BDZLOOXOTLDZJX-CQYVRHCSSA-N InChI=1S/C36H60O8/c1-31(2)16-21-20-8-9-24-33(4)12-11-25(39)34(5,19-38)23(33)10-13-36(24,7)35(20,6)15-14-32(21,3)26(17-31)44-30-29(42)28(41)27(40)22(18-37)43-30/h8,21-30,37-42H,9-19H2,1-7H3/t21?,22-,23?,24?,25+,26-,27-,28+,29-,30?,32-,33+,34-,35-,36-/m1/s1 CPD-9490 cpd25708 MNXM82515 23-Glc-soyasapogenol B 23-Glc-soyasapogenol B C36H60O8 620 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](OC[C@@]2(C)[C@@H](O)CC[C@]3([CH]2CC[C@@]2([CH]3CC=C3[C@@]2(C)CC[C@@]2([CH]3CC(C[C@H]2O)(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O YTOCWWQIMKHRPX-CQYVRHCSSA-N InChI=1S/C36H60O8/c1-31(2)16-21-20-8-9-24-33(4)12-11-25(38)34(5,19-43-30-29(42)28(41)27(40)22(18-37)44-30)23(33)10-13-36(24,7)35(20,6)15-14-32(21,3)26(39)17-31/h8,21-30,37-42H,9-19H2,1-7H3/t21?,22-,23?,24?,25+,26-,27-,28+,29-,30?,32-,33+,34-,35-,36-/m1/s1 CPD-9491 cpd25709 MNXM82517 3-Glc-soyasapogenol E 3-Glc-soyasapogenol E C36H58O8 618 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](O[CH]2CC[C@]3([CH]([C@@]2(C)CO)CC[C@@]2([CH]3CC=C3[C@@]2(C)CC[C@@]2([CH]3CC(C)(C)CC2=O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O ALXGAHXXVSWGDV-YXMWEAETSA-N InChI=1S/C36H58O8/c1-31(2)16-21-20-8-9-24-33(4)12-11-26(44-30-29(42)28(41)27(40)22(18-37)43-30)34(5,19-38)23(33)10-13-36(24,7)35(20,6)15-14-32(21,3)25(39)17-31/h8,21-24,26-30,37-38,40-42H,9-19H2,1-7H3/t21?,22-,23?,24?,26?,27-,28+,29-,30?,32-,33+,34-,35-,36-/m1/s1 CPD-9492 cpd25710 MNXM82513 23-Glc-soyasapogenol E 23-Glc-soyasapogenol E C36H58O8 618 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](OC[C@@]2(C)[C@@H](O)CC[C@]3([CH]2CC[C@@]2([CH]3CC=C3[C@@]2(C)CC[C@@]2([CH]3CC(CC2=O)(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O ORBKYZVAOYYRJD-TZGABAJESA-N InChI=1S/C36H58O8/c1-31(2)16-21-20-8-9-24-33(4)12-11-25(38)34(5,19-43-30-29(42)28(41)27(40)22(18-37)44-30)23(33)10-13-36(24,7)35(20,6)15-14-32(21,3)26(39)17-31/h8,21-25,27-30,37-38,40-42H,9-19H2,1-7H3/t21?,22-,23?,24?,25+,27-,28+,29-,30?,32-,33+,34-,35-,36-/m1/s1 CPD-9493 cpd25711 MNXM9963 3,5-Dihydroxyanisole 3,5-Dihydroxyanisole C7H8O3 140 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(O)cc(c1)O HDVRLUFGYQYLFJ-UHFFFAOYSA-N InChI=1S/C7H8O3/c1-10-7-3-5(8)2-6(9)4-7/h2-4,8-9H,1H3 CPD-9494 cpd25712 MNXM9965 1-Hydroxy-3,5-dimethoxybenzene 1-Hydroxy-3,5-dimethoxybenzene C8H10O3 154 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(OC)cc(c1)O XQDNFAMOIPNVES-UHFFFAOYSA-N HMDB59966 88715 InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3 CPD-9499 cpd25713 MNXM13836 1,3,5-trimethoxybenzene 1,3,5-trimethoxybenzene C9H12O3 168 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(OC)cc(c1)OC LKUDPHPHKOZXCD-UHFFFAOYSA-N HMDB59963 31038 InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3 CPD-9500 cpd25714 MNXM10055 3-methoxy 5 hydroxytoluene 3-methoxy 5 hydroxytoluene C8H10O2 138 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(C)cc(c1)O NOTCZLKDULMKBR-UHFFFAOYSA-N InChI=1S/C8H10O2/c1-6-3-7(9)5-8(4-6)10-2/h3-5,9H,1-2H3 CPD-9501 cpd25715 MNXM359 2,3-dihydro-3-oxo-anthranilate 2,3-dihydro-3-oxo-anthranilate C7H6NO3 153 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1cccc(c1N)O WJXSWCUQABXPFS-UHFFFAOYSA-M HMDB01476 30487 15793;1536;39887;36559;11800;11826;20061;61149;61150 InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)/p-1 C00632 3hanthrn 3-HYDROXY-ANTHRANILATE;CPD-9520 cpd25716 MNXM10444 8-hydroxy-(+)-delta-cadinene 8-hydroxy-(+)-delta-cadinene C15H24O 220 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=C[C@H]2C(=C(C)CC[C@@H]2C(C)C)[CH](C1)O NOCUZOKOOMNRCW-ZFXTZCCVSA-N InChI=1S/C15H24O/c1-9(2)12-6-5-11(4)15-13(12)7-10(3)8-14(15)16/h7,9,12-14,16H,5-6,8H2,1-4H3/t12-,13-,14?/m1/s1 CPD-9523 cpd25717 MNXM8535 desoxyhemigossypol desoxyhemigossypol C15H16O3 244 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc2OCc3c2c(c1)c(C(C)C)c(c3O)O UACUHHDLYFQIDS-UHFFFAOYSA-N InChI=1S/C15H16O3/c1-7(2)12-9-4-8(3)5-11-13(9)10(6-18-11)14(16)15(12)17/h4-5,7,16-17H,6H2,1-3H3 CPD-9524 cpd25718 MNXM18262 gossypol-6,6'-dimethyl ether gossypol-6,6'-dimethyl ether C32H34O8 546 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(O)c(C=O)c2c(c1C(C)C)cc(c(c2O)c1c(O)cc2c(c1C)c(C(C)C)c(c(c2C=O)O)OC)C UFXIRFJKOAVGEP-UHFFFAOYSA-N InChI=1S/C32H34O8/c1-13(2)22-18-9-15(5)24(30(38)27(18)20(12-34)29(37)31(22)39-7)26-16(6)25-17(10-21(26)35)19(11-33)28(36)32(40-8)23(25)14(3)4/h9-14,35-38H,1-8H3 CPD-9527 cpd25719 MNXM11344 desoxyhemigossypol-6-methyl ether desoxyhemigossypol-6-methyl ether C16H18O3 258 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(C(C)C)c2cc(C)cc3c2c(c1O)CO3 ZMCDJIAUWJBTEN-UHFFFAOYSA-N InChI=1S/C16H18O3/c1-8(2)13-10-5-9(3)6-12-14(10)11(7-19-12)15(17)16(13)18-4/h5-6,8,17H,7H2,1-4H3 CPD-9528 cpd25720 MNXM8699 hemigossypol-6-methyl ether hemigossypol-6-methyl ether C16H18O4 274 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(O)c(C=O)c2c(c1C(C)C)cc(cc2O)C XOXRFBVTHNRDNY-UHFFFAOYSA-N InChI=1S/C16H18O4/c1-8(2)13-10-5-9(3)6-12(18)14(10)11(7-17)15(19)16(13)20-4/h5-8,18-19H,1-4H3 CPD-9529 cpd25721 MNXM10420 7-hydroxy-4'5'-dimethoxyisoflavone 7-hydroxy-4'5'-dimethoxyisoflavone C17H13O5 298 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1cc(ccc1OC)c1coc2c(c1=O)ccc(c2)[O-] VFZIJLPRJAQGFO-UHFFFAOYSA-M InChI=1S/C17H14O5/c1-20-14-6-3-10(7-16(14)21-2)13-9-22-15-8-11(18)4-5-12(15)17(13)19/h3-9,18H,1-2H3/p-1 CPD-9530 cpd25722 MNXM8033 2',7-dihydroxy-4',5'-dimethoxyisoflavone 2',7-dihydroxy-4',5'-dimethoxyisoflavone C17H13O6 314 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1cc(c(cc1OC)O)c1coc2c(c1=O)ccc(c2)[O-] UYOJEKMKWXYOEQ-UHFFFAOYSA-M HMDB41644 InChI=1S/C17H14O6/c1-21-15-6-11(13(19)7-16(15)22-2)12-8-23-14-5-9(18)3-4-10(14)17(12)20/h3-8,18-19H,1-2H3/p-1 CPD-9531 cpd25723 MNXM6424 rot-2'-enonate rot-2'-enonate C23H24O6 396 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c(CC=C(C)C)c(cc2)O GBVCHRDRVDOMQV-RTWAWAEBSA-N 92599 InChI=1S/C23H24O6/c1-12(2)5-6-13-16(24)8-7-14-22(25)21-15-9-18(26-3)19(27-4)10-17(15)28-11-20(21)29-23(13)14/h5,7-10,20-21,24H,6,11H2,1-4H3/t20-,21+/m1/s1 CPD-9534 cpd25724 MNXM10137 4'-hydroxy-rot-2'-enonate 4'-hydroxy-rot-2'-enonate C23H24O7 412 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC/C(=C/Cc1c(O)ccc2c1O[C@@H]1COc3c([C@@H]1C2=O)cc(c(c3)OC)OC)/C STQIAJVGXVCTSD-OIZWPPBTSA-N InChI=1S/C23H24O7/c1-12(10-24)4-5-13-16(25)7-6-14-22(26)21-15-8-18(27-2)19(28-3)9-17(15)29-11-20(21)30-23(13)14/h4,6-9,20-21,24-25H,5,10-11H2,1-3H3/b12-4+/t20-,21+/m1/s1 CPD-9535 cpd25725 MNXM10272 5'-hydroxy-rot-2'-enonate 5'-hydroxy-rot-2'-enonate C23H24O7 412 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC/C(=C\Cc1c(O)ccc2c1O[C@@H]1COc3c([C@@H]1C2=O)cc(c(c3)OC)OC)/C STQIAJVGXVCTSD-UKQHVQKXSA-N InChI=1S/C23H24O7/c1-12(10-24)4-5-13-16(25)7-6-14-22(26)21-15-8-18(27-2)19(28-3)9-17(15)29-11-20(21)30-23(13)14/h4,6-9,20-21,24-25H,5,10-11H2,1-3H3/b12-4-/t20-,21+/m1/s1 CPD-9536 cpd25726 MNXM8293 3'-hydroxyrotenone 3'-hydroxyrotenone C23H22O7 410 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC(=C)[C@@H]1Oc2c(C1)c1O[C@@H]3COc4c([C@@H]3C(=O)c1cc2)cc(c(c4)OC)OC ZJMLELXRQUXRIU-HBGVWJBISA-N InChI=1S/C23H22O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-21,24H,1,7,9-10H2,2-3H3/t16-,20-,21+/m1/s1 CPD-9544 cpd25727 MNXM14268 2-hydroxy-5,10-diazaanthracene 2-hydroxy-5,10-diazaanthracene C12H8N2O 196 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1ccc2c(c1)[nH]c1c(n2)cccc1 AZHUGLQVXUMICS-UHFFFAOYSA-N InChI=1S/C12H8N2O/c15-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13-11/h1-7,14H CPD-9546 cpd25728 MNXM9843 1-phenazinecarboxylic acid, 2-hydroxy 1-phenazinecarboxylic acid, 2-hydroxy C13H7N2O3 240 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1c(O)ccc2c1nc1ccccc1n2 GVQIFYBFFGQRGS-UHFFFAOYSA-M InChI=1S/C13H8N2O3/c16-10-6-5-9-12(11(10)13(17)18)15-8-4-2-1-3-7(8)14-9/h1-6,15H,(H,17,18)/p-1 CPD-9547 cpd25729 MNXM18918 L-lactide L-lactide C6H8O4 144 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH]1OC(=O)[CH](OC1=O)C JJTUDXZGHPGLLC-UHFFFAOYSA-N InChI=1S/C6H8O4/c1-3-5(7)10-4(2)6(8)9-3/h3-4H,1-2H3 CPD-9549 cpd25730 MNXM10354 6,6-kestotetraose 6,6-kestotetraose C24H42O21 666 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OLSNVZYFDBPHML-DLQNOBSRSA-N 64836 InChI=1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(7-29)20(38)15(33)11(44-24)4-40-23(6-28)19(37)14(32)10(43-23)3-39-22(5-27)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18+,19+,20+,21-,22-,23-,24+/m1/s1 CPD-9550 cpd25731 MNXM11486 1,3,8-Trihydroxy-6-methylanthrone 1,3,8-Trihydroxy-6-methylanthrone C15H12O4 256 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc2Cc3cc(O)cc(c3C(=O)c2c(c1)O)O LAJSXCAVRQXZIO-UHFFFAOYSA-N HMDB36457 InChI=1S/C15H12O4/c1-7-2-8-4-9-5-10(16)6-12(18)14(9)15(19)13(8)11(17)3-7/h2-3,5-6,16-18H,4H2,1H3 CPD-9557 cpd25732 MNXM11487 emodin dianthrone emodin dianthrone C30H20O8 508 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc(O)c2c(c1)/C(=C/1\c3cc(C)cc(c3C(=O)c3c1cc(O)cc3O)O)/c1c(C2=O)c(O)cc(c1)O FNQXONDLUBKCKL-VHXPQNKSSA-M InChI=1S/C30H20O8/c1-11-3-15-23(17-7-13(31)9-21(35)27(17)29(37)25(15)19(33)5-11)24-16-4-12(2)6-20(34)26(16)30(38)28-18(24)8-14(32)10-22(28)36/h3-10,31-36H,1-2H3/p-1/b24-23- CPD-9558 cpd25733 MNXM12793 1,3,4,6,8,15-Hexahydroxy-10,13-dimethyl-dibenzo[a,o]perylene-7,16-dione 1,3,4,6,8,15-Hexahydroxy-10,13-dimethyl-dibenzo[a,o]perylene-7,16-dione C30H14O8 506 ModelSEED -4 1 0 null 0 10000000 10000000 null null null Cc1cc([O-])c2c(c1)c1c3c(C2=[O+])c([O-])cc(c3c2c3c1c1cc(C)cc(c1c(c3C(=CC2=[O+])[O-])[O-])[O-])[O-] YLILOANQCQKPOD-UHFFFAOYSA-K HMDB34180 InChI=1S/C30H18O8/c1-9-3-11-19(13(31)5-9)29(37)25-17(35)7-15(33)23-24-16(34)8-18(36)26-28(24)22(21(11)27(23)25)12-4-10(2)6-14(32)20(12)30(26)38/h3-8,31-36H,1-2H3/p-3 CPD-9561 cpd25734 MNXM8731 IAA-N-Glc IAA-N-Glc C16H18NO7 337 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)n1cc(c2c1cccc2)CC(=O)[O-] MVSQEPAOMLRIRW-YJUJGKJLSA-M InChI=1S/C16H19NO7/c18-7-11-13(21)14(22)15(23)16(24-11)17-6-8(5-12(19)20)9-3-1-2-4-10(9)17/h1-4,6,11,13-16,18,21-23H,5,7H2,(H,19,20)/p-1/t11-,13-,14+,15-,16?/m1/s1 CPD-9567 cpd25735 MNXM11872 IAA-Asp-N-Glc IAA-Asp-N-Glc C20H22N2O10 452 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)n1cc(c2c1cccc2)CC(=O)N[CH](C(=O)[O-])CC(=O)[O-] SWNWAVRKVMTEIQ-NUOSUUATSA-L InChI=1S/C20H24N2O10/c23-8-13-16(27)17(28)18(29)19(32-13)22-7-9(10-3-1-2-4-12(10)22)5-14(24)21-11(20(30)31)6-15(25)26/h1-4,7,11,13,16-19,23,27-29H,5-6,8H2,(H,21,24)(H,25,26)(H,30,31)/p-2/t11?,13-,16-,17+,18-,19-/m1/s1 CPD-9568 cpd25736 MNXM38568 2-amino-5-carbamoylpyridine 2-amino-5-carbamoylpyridine C6H7N3O 137 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1ccc(cn1)C(=O)N ZLWYEPMDOUQDBW-UHFFFAOYSA-O InChI=1S/C6H7N3O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)/p+1 cpd25737 MNXM11874 IAA-Glu-N-Glc IAA-Glu-N-Glc C21H24N2O10 466 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)n1cc(c2c1cccc2)CC(=O)N[C@H](C(=O)[O-])CCC(=O)[O-] PPKYVFHFFAMMLR-XCJRWWQLSA-L InChI=1S/C21H26N2O10/c24-9-14-17(28)18(29)19(30)20(33-14)23-8-10(11-3-1-2-4-13(11)23)7-15(25)22-12(21(31)32)5-6-16(26)27/h1-4,8,12,14,17-20,24,28-30H,5-7,9H2,(H,22,25)(H,26,27)(H,31,32)/p-2/t12?,14-,17-,18+,19-,20?/m1/s1 CPD-9573 cpd25738 MNXM11877 IAA-Val IAA-Val C15H17N2O3 274 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(Cc1c[nH]c2c1cccc2)N[C@H](C(=O)[O-])C(C)C AZEGJHGXTSUPPG-UHFFFAOYSA-M 133561 InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/p-1 CPD-9577 cpd25739 MNXM11876 IAA-Phe IAA-Phe C19H17N2O3 322 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(Cc1c[nH]c2c1cccc2)N[C@H](C(=O)[O-])Cc1ccccc1 BUGQHORRADGONS-UHFFFAOYSA-M 133527 InChI=1S/C19H18N2O3/c22-18(11-14-12-20-16-9-5-4-8-15(14)16)21-17(19(23)24)10-13-6-2-1-3-7-13/h1-9,12,17,20H,10-11H2,(H,21,22)(H,23,24)/p-1 CPD-9582 cpd25740 MNXM14975 6-OH-IAA-Val 6-OH-IAA-Val C15H17N2O4 290 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(Cc1c[nH]c2c1ccc(c2)O)N[C@H](C(=O)[O-])C(C)C SEUUNRVBBVWRRE-UHFFFAOYSA-M InChI=1S/C15H18N2O4/c1-8(2)14(15(20)21)17-13(19)5-9-7-16-12-6-10(18)3-4-11(9)12/h3-4,6-8,14,16,18H,5H2,1-2H3,(H,17,19)(H,20,21)/p-1 CPD-9583 cpd25741 MNXM14974 6-OH-IAA-Phe 6-OH-IAA-Phe C19H17N2O4 338 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(Cc1c[nH]c2c1ccc(c2)O)N[C@H](C(=O)[O-])Cc1ccccc1 XYOSMXFVURVKBE-UHFFFAOYSA-M InChI=1S/C19H18N2O4/c22-14-6-7-15-13(11-20-16(15)10-14)9-18(23)21-17(19(24)25)8-12-4-2-1-3-5-12/h1-7,10-11,17,20,22H,8-9H2,(H,21,23)(H,24,25)/p-1 CPD-9584 cpd25742 MNXM106488 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[4-hydroxy-6-methyl-5-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]chromen-4-one 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[4-hydroxy-6-methyl-5-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]chromen-4-one C27H27O14 576 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1[CH](C)O[CH]([CH]([CH]1O)O[CH]1O[CH](C)[CH]([CH]([CH]1O)O)O)c1c(=[O+])cc2c(c1[O-])c([O-])cc(o2)c1ccc(c(c1)O)O GKLSYIMLZDYQBJ-CGOKOBCESA-M HMDB37419 70206 InChI=1S/C27H28O14/c1-8-20(33)23(36)26(41-27-24(37)22(35)19(32)9(2)39-27)25(38-8)18-14(31)7-16-17(21(18)34)13(30)6-15(40-16)10-3-4-11(28)12(29)5-10/h3-9,19,22-29,31-32,34-37H,1-2H3/p-1/t8-,9+,19+,22-,23+,24-,25+,26-,27+/m0/s1 CPD-9588 cpd25743 MNXM148709 1-O-{2-oxoindol-3-ylacetyl)-beta-D-glucopyranoside 1-O-{2-oxoindol-3-ylacetyl)-beta-D-glucopyranoside C16H19NO8 353 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC(=O)C[CH]2C(=O)Nc3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O MLVJTFNIARPUAO-UHFFFAOYSA-N InChI=1S/C16H19NO8/c18-6-10-12(20)13(21)14(22)16(24-10)25-11(19)5-8-7-3-1-2-4-9(7)17-15(8)23/h1-4,8,10,12-14,16,18,20-22H,5-6H2,(H,17,23) 2-OXINDOLE-3-ACETYL-HEXOSE cpd25744 MNXM66057 OxIAA-Phe OxIAA-Phe C19H17N2O4 338 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(C[CH]1C(=O)Nc2c1cccc2)N[CH](C(=O)[O-])Cc1ccccc1 GRYJISMAHTWQHT-UHFFFAOYSA-M InChI=1S/C19H18N2O4/c22-17(11-14-13-8-4-5-9-15(13)21-18(14)23)20-16(19(24)25)10-12-6-2-1-3-7-12/h1-9,14,16H,10-11H2,(H,20,22)(H,21,23)(H,24,25)/p-1 CPD-9595 cpd25745 MNXM66058 OxIAA-Val OxIAA-Val C15H17N2O4 290 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(C[CH]1C(=O)Nc2c1cccc2)N[CH](C(=O)[O-])C(C)C FSEDSDXBTJRCGH-UHFFFAOYSA-M InChI=1S/C15H18N2O4/c1-8(2)13(15(20)21)17-12(18)7-10-9-5-3-4-6-11(9)16-14(10)19/h3-6,8,10,13H,7H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/p-1 CPD-9596 cpd25746 MNXM17301 dimeric urushiol peroxide dimeric urushiol peroxide C42H58O6 658 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C\C=C\C=C\[CH](O[CH](/C=C/C=C/C=C\C)CCCCCCCc1cccc(c1O)O)CCCCCCCc1cccc(c1O)O NWTCTFHWVLMPEJ-IVXJDZNUSA-N InChI=1S/C42H58O6/c1-3-5-7-11-19-29-37(31-21-15-9-13-17-25-35-27-23-33-39(43)41(35)45)47-48-38(30-20-12-8-6-4-2)32-22-16-10-14-18-26-36-28-24-34-40(44)42(36)46/h3-8,11-12,19-20,23-24,27-30,33-34,37-38,43-46H,9-10,13-18,21-22,25-26,31-32H2,1-2H3/b5-3-,6-4-,11-7+,12-8+,29-19+,30-20+ CPD-9598 cpd25747 MNXM12552 OxIAA-Asp-N-Glc OxIAA-Asp-N-Glc C20H22N2O11 468 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)N1C(=O)[CH](c2c1cccc2)CC(=O)N[C@H](C(=O)[O-])CC(=O)[O-] YEQCZLUNTZHCGP-RUPNEZQASA-L InChI=1S/C20H24N2O11/c23-7-12-15(27)16(28)17(29)19(33-12)22-11-4-2-1-3-8(11)9(18(22)30)5-13(24)21-10(20(31)32)6-14(25)26/h1-4,9-10,12,15-17,19,23,27-29H,5-7H2,(H,21,24)(H,25,26)(H,31,32)/p-2/t9?,10?,12-,15-,16+,17-,19?/m1/s1 CPD-9602 cpd25748 MNXM20154 OxIAA-Asp-N-Glc-Glc OxIAA-Asp-N-Glc-Glc C26H32N2O16 630 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)N1c2ccccc2[CH](C1=O)CC(=O)N[C@H](C(=O)[O-])CC(=O)[O-] DYFLXRJSODBNCV-BCHAYAEHSA-L InChI=1S/C26H34N2O16/c29-7-13-17(34)18(35)21(38)26(43-13)44-22-14(8-30)42-24(20(37)19(22)36)28-12-4-2-1-3-9(12)10(23(28)39)5-15(31)27-11(25(40)41)6-16(32)33/h1-4,10-11,13-14,17-22,24,26,29-30,34-38H,5-8H2,(H,27,31)(H,32,33)(H,40,41)/p-2/t10?,11?,13-,14-,17-,18+,19-,20-,21-,22-,24?,26?/m1/s1 CPD-9603 cpd25749 MNXM46418 chlorobiumquinone chlorobiumquinone C47H64O3 676 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/C(=O)C1=C(C)C(=O)c2c(C1=O)cccc2)/C)/C)/C)/C)/C)/C)/C YWMLSCOVGHJYHM-ILMHSFRGSA-N InChI=1S/C47H64O3/c1-10-34(2)19-13-20-35(3)21-14-22-36(4)23-15-24-37(5)25-16-26-38(6)27-17-28-39(7)29-18-30-40(8)33-44(48)45-41(9)46(49)42-31-11-12-32-43(42)47(45)50/h11-12,19,21,23,25,27,29,31-33H,10,13-18,20,22,24,26,28,30H2,1-9H3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-33+ CPD-9611 cpd25750 MNXM10865 caldariellaquinone caldariellaquinone C39H66O2S2 630 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSC1=C(CC[CH](CCC[CH](CCC[CH](CCC[CH](CCC[CH](CCCC(C)C)C)C)C)C)C)C(=O)c2c(C1=O)ccs2 GHRWXPXOBGRSHG-UHFFFAOYSA-N 73387 InChI=1S/C39H66O2S2/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-37(41)39-35(26-27-43-39)36(40)38(34)42-8/h26-33H,9-25H2,1-8H3 C20624 CPD-9612 cpd25751 MNXM21578 rhodoquinone-10 rhodoquinone-10 C58H89NO3 847 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC1=C(N)C(=O)[CH](/C(=C\C=C(\CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)/C)/C1=O)C WDVDSFZLRFLVJT-AVRCVIBKSA-N InChI=1S/C58H89NO3/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)56(60)55(59)58(62-13)57(54)61/h23,25,27,29,31,33,35,37,39,41H,14-22,24,26,28,30,32,34,36,38,40,42,59H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+ CPD-9613 cpd25752 MNXM81038 1,4,7-trihydroxy-6,8-dimethoxy-2methylanthraquinone 1,4,7-trihydroxy-6,8-dimethoxy-2methylanthraquinone C17H14O7 330 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc2C(=O)c3c(O)cc(c(c3C(=O)c2c(c1O)OC)O)C BHXGNEJDWATDFR-UHFFFAOYSA-M InChI=1S/C17H14O7/c1-6-4-8(18)11-12(13(6)19)16(22)10-7(14(11)20)5-9(23-2)15(21)17(10)24-3/h4-5,18-19,21H,1-3H3/p-1 CPD-9615 cpd25753 MNXM81039 1-hydroxy-6,7-dimethoxy-2-methylanthraquinone 1-hydroxy-6,7-dimethoxy-2-methylanthraquinone C17H14O6 314 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc2c(cc1OC)C(=O)c1c(C2=O)c(O)cc(c1O)C DQVJBPZRWJRGJO-UHFFFAOYSA-N InChI=1S/C17H14O6/c1-7-4-10(18)13-14(15(7)19)17(21)9-6-12(23-3)11(22-2)5-8(9)16(13)20/h4-6,18-19H,1-3H3 CPD-9616 cpd25754 MNXM81040 2,8-dihydroxy-1,3-dimethoxyanthraquinone 2,8-dihydroxy-1,3-dimethoxyanthraquinone C16H12O6 300 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(O)c(OC)cc2c1C(=O)c1c(C2=O)cccc1O FSJQILFEYGANSZ-UHFFFAOYSA-M InChI=1S/C16H12O6/c1-21-10-6-8-12(16(22-2)14(10)19)15(20)11-7(13(8)18)4-3-5-9(11)17/h3-6,17,19H,1-2H3/p-1 CPD-9617 cpd25755 MNXM81041 1,7-dihydroxy-6-methoxy-2-methylanthraquinone 1,7-dihydroxy-6-methoxy-2-methylanthraquinone C16H12O5 284 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc2C(=O)c3ccc(c(c3C(=O)c2cc1O)O)C BVNMMZKNCPOEFW-UHFFFAOYSA-N InChI=1S/C16H12O5/c1-7-3-4-8-13(14(7)18)16(20)9-5-11(17)12(21-2)6-10(9)15(8)19/h3-6,17-18H,1-2H3 CPD-9618 cpd25756 MNXM81042 2,5,8-trihydroxy-1,3-dimethoxyanthraquinone 2,5,8-trihydroxy-1,3-dimethoxyanthraquinone C16H12O7 316 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc2C(=O)c3c(O)ccc(c3C(=O)c2c(c1O)OC)O DGUUJRSNOLQLSU-UHFFFAOYSA-M InChI=1S/C16H12O7/c1-22-9-5-6-10(16(23-2)14(9)20)15(21)12-8(18)4-3-7(17)11(12)13(6)19/h3-5,17-18,20H,1-2H3/p-1 CPD-9619 cpd25757 MNXM6095 3-methyl-1-benzazine 3-methyl-1-benzazine C10H9N 143 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cnc2c(c1)cccc2 DTBDAFLSBDGPEA-UHFFFAOYSA-N 20140 InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)11-7-8/h2-7H,1H3 CPD-962 cpd25758 MNXM81043 1,3,5,8-tetrahydroxy-2-methoxyanthraquinone 1,3,5,8-tetrahydroxy-2-methoxyanthraquinone C15H10O7 302 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(O)cc2c(c1O)C(=O)c1c(C2=O)c(O)ccc1O ZAFTVWGDFRXJAF-UHFFFAOYSA-N InChI=1S/C15H10O7/c1-22-15-8(18)4-5-9(14(15)21)13(20)11-7(17)3-2-6(16)10(11)12(5)19/h2-4,16-18,21H,1H3 CPD-9620 cpd25759 MNXM81044 1,4-dihydroxy-7,8-dimethoxy-2-methyl-5,6-methylenedioxyanthraquinone 1,4-dihydroxy-7,8-dimethoxy-2-methyl-5,6-methylenedioxyanthraquinone C18H14O8 358 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c2C(=O)c3c(O)c(C)cc(c3C(=O)c2c2c(c1OC)OCO2)O JKXHMVHBYLVNJU-UHFFFAOYSA-N InChI=1S/C18H14O8/c1-6-4-7(19)8-9(12(6)20)14(22)10-11(13(8)21)16-18(26-5-25-16)17(24-3)15(10)23-2/h4,19-20H,5H2,1-3H3 CPD-9621 cpd25760 MNXM81045 5-hydroxy-1,2,3,4-tetramethoxyanthraquinone 5-hydroxy-1,2,3,4-tetramethoxyanthraquinone C18H16O7 344 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(OC)c(OC)c(c2c1C(=O)c1cccc(c1C2=O)O)OC SRUJKEFCIXYWDT-UHFFFAOYSA-N InChI=1S/C18H16O7/c1-22-15-11-12(16(23-2)18(25-4)17(15)24-3)14(21)10-8(13(11)20)6-5-7-9(10)19/h5-7,19H,1-4H3 CPD-9622 cpd25761 MNXM32372 1,5,7-trihydroxy-6-methoxy-2-methylanthraquinone 1,5,7-trihydroxy-6-methoxy-2-methylanthraquinone C16H12O6 300 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(O)cc2c(c1O)C(=O)c1c(C2=O)c(O)c(cc1)C IUQAZAAMCAPINP-UHFFFAOYSA-N InChI=1S/C16H12O6/c1-6-3-4-7-10(12(6)18)14(20)8-5-9(17)16(22-2)15(21)11(8)13(7)19/h3-5,17-18,21H,1-2H3 CPD-9623 cpd25762 MNXM32251 1,3,8-trihydroxy-2-methoxyanthraquinone 1,3,8-trihydroxy-2-methoxyanthraquinone C15H10O6 286 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1O ITLMMMUIWDPRJK-UHFFFAOYSA-N InChI=1S/C15H10O6/c1-21-15-9(17)5-7-11(14(15)20)13(19)10-6(12(7)18)3-2-4-8(10)16/h2-5,16-17,20H,1H3 CPD-9624 cpd25763 MNXM32385 1,6,7-trihydroxy-2-methylanthraquinone 1,6,7-trihydroxy-2-methylanthraquinone C15H10O5 270 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1c2cc(O)c(cc2C(=O)c2c1ccc(c2O)C)O ZRTICYFZXFUPAO-UHFFFAOYSA-M InChI=1S/C15H10O5/c1-6-2-3-7-12(13(6)18)15(20)9-5-11(17)10(16)4-8(9)14(7)19/h2-5,16-18H,1H3/p-1 CPD-9625 cpd25764 MNXM32384 1,6,7,8-tetrahydroxy-2-methylanthraquinone 1,6,7,8-tetrahydroxy-2-methylanthraquinone C15H10O6 286 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc2C(=O)c3ccc(c(c3C(=O)c2c(c1O)O)O)C AQEJBANJFDNKHW-UHFFFAOYSA-M InChI=1S/C15H10O6/c1-5-2-3-6-9(11(5)17)14(20)10-7(12(6)18)4-8(16)13(19)15(10)21/h2-4,16-17,19,21H,1H3/p-1 CPD-9626 cpd25765 MNXM32386 1,6,8-trihydroxy-7-methoxy-2-methylanthraquinone 1,6,8-trihydroxy-7-methoxy-2-methylanthraquinone C16H12O6 300 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(O)cc2c(c1O)C(=O)c1c(C2=O)ccc(c1O)C HCRUWIGJIZVCAW-UHFFFAOYSA-N InChI=1S/C16H12O6/c1-6-3-4-7-10(12(6)18)14(20)11-8(13(7)19)5-9(17)16(22-2)15(11)21/h3-5,17-18,21H,1-2H3 CPD-9627 cpd25766 MNXM32398 1,7,8-trihydroxy-6-methoxy-2-methylanthraquinone 1,7,8-trihydroxy-6-methoxy-2-methylanthraquinone C16H12O6 300 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc2C(=O)c3ccc(c(c3C(=O)c2c(c1O)O)O)C ZSUQPNCHNPWHAQ-UHFFFAOYSA-N InChI=1S/C16H12O6/c1-6-3-4-7-10(12(6)17)15(20)11-8(13(7)18)5-9(22-2)14(19)16(11)21/h3-5,17,19,21H,1-2H3 CPD-9628 cpd25767 MNXM32402 1,7-dihydroxy-6,8-dimethoxy-2-methylanthraquinone 1,7-dihydroxy-6,8-dimethoxy-2-methylanthraquinone C17H14O6 314 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(O)c(OC)cc2c1C(=O)c1c(C2=O)ccc(c1O)C UKUQUIGVHDWZRU-UHFFFAOYSA-M InChI=1S/C17H14O6/c1-7-4-5-8-11(13(7)18)16(21)12-9(14(8)19)6-10(22-2)15(20)17(12)23-3/h4-6,18,20H,1-3H3/p-1 CPD-9629 cpd25768 MNXM32371 1,5,7-trihydroxy-6,8-dimethoxyanthraquinone 1,5,7-trihydroxy-6,8-dimethoxyanthraquinone C16H12O7 316 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c2c(C(=O)c3c(C2=O)c(O)ccc3)c(c(c1O)OC)O XXQBOYIMJVUYPA-UHFFFAOYSA-M InChI=1S/C16H12O7/c1-22-15-10-9(13(20)16(23-2)14(15)21)11(18)6-4-3-5-7(17)8(6)12(10)19/h3-5,17,20-21H,1-2H3/p-1 CPD-9630 cpd25769 MNXM32401 1,7-dihydroxy-5,6,8-trimethoxyanthraquinone 1,7-dihydroxy-5,6,8-trimethoxyanthraquinone C17H14O7 330 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c2C(=O)c3cccc(c3C(=O)c2c(c(c1OC)O)OC)O MGRHBGCZDYUXJH-UHFFFAOYSA-M InChI=1S/C17H14O7/c1-22-15-11-10(16(23-2)17(24-3)14(15)21)12(19)7-5-4-6-8(18)9(7)13(11)20/h4-6,18,21H,1-3H3/p-1 CPD-9631 cpd25770 MNXM32357 1,4-dihydroxy-6,7,8-trimethoxy-2-methylanthraquinone 1,4-dihydroxy-6,7,8-trimethoxy-2-methylanthraquinone C18H16O7 344 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc2c(c(c1OC)OC)C(=O)c1c(C2=O)c(O)cc(c1O)C SLVDBDKSOJEDSU-UHFFFAOYSA-N InChI=1S/C18H16O7/c1-7-5-9(19)12-13(14(7)20)16(22)11-8(15(12)21)6-10(23-2)17(24-3)18(11)25-4/h5-6,19-20H,1-4H3 CPD-9632 cpd25771 MNXM32328 1,4,5-trihydroxy-6,7,8-trimethoxy-2-methylanthraquinone 1,4,5-trihydroxy-6,7,8-trimethoxy-2-methylanthraquinone C18H16O8 360 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(OC)c(OC)c(c2c1C(=O)c1c(C2=O)c(O)cc(c1O)C)O MEHFFTKCQDPUMR-UHFFFAOYSA-N InChI=1S/C18H16O8/c1-6-5-7(19)8-9(12(6)20)14(22)11-10(13(8)21)15(23)17(25-3)18(26-4)16(11)24-2/h5,19-20,23H,1-4H3 CPD-9633 cpd25772 MNXM12262 methylphoracetophenone methylphoracetophenone C9H9O4 182 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C1=C(C(=O)C)C(=O)C(=C(C1)O)C XHTXXEBWFGEUAC-UHFFFAOYSA-L InChI=1S/C9H10O4/c1-4-6(11)3-7(12)8(5(2)10)9(4)13/h3-4,11,13H,1-2H3/p-2 CPD-9638 cpd25773 MNXM478317 2-acetyl-4-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one 2-acetyl-4-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one C18H17O8 362 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=O)C1=C([O-])CC(=O)C(C1=O)(C)c1c(O)c(C)c(c(c1O)C(=O)C)O LJGUUAGEPSXHMI-UHFFFAOYSA-L InChI=1S/C18H18O8/c1-6-14(23)12(8(3)20)16(25)13(15(6)24)18(4)10(22)5-9(21)11(7(2)19)17(18)26/h5,22-26H,1-4H3/p-2 CPD-9639 cpd25774 MNXM482127 3-(-O-beta-glucosyl)-dioxindole-3-acetate 3-(-O-beta-glucosyl)-dioxindole-3-acetate C16H18NO9 369 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC2(CC(=O)[O-])C(=O)Nc3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O DNQQEEOKVVSMQI-NIMYZIDESA-M InChI=1S/C16H19NO9/c18-6-9-11(21)12(22)13(23)14(25-9)26-16(5-10(19)20)7-3-1-2-4-8(7)17-15(16)24/h1-4,9,11-14,18,21-23H,5-6H2,(H,17,24)(H,19,20)/p-1/t9?,11-,12+,13-,14?,16?/m1/s1 CPD-9642 cpd25775 MNXM5043 all-trans-undecaprenyl diphosphate all-trans-undecaprenyl diphosphate C55H90O7P2 926 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(OP(=O)(O)[O-])[O-])/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C NTXGVHCCXVHYCL-RDQGWRCRSA-K HMDB01469 17047;15284;27192;9863;53042;57995 InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+ udcpdp CPD-9649 cpd25776 MNXM11433 all-trans-dodecaprenyl diphosphate all-trans-dodecaprenyl diphosphate C60H98O7P2 994 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(OP(=O)(O)[O-])[O-])/C)/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C WURMRKUXTPWSRM-GNZYJLLNSA-K HMDB12217 53041;84599;84602 InChI=1S/C60H100O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,64,65)(H2,61,62,63)/p-3/b50-27+,51-29+,52-31+,53-33+,54-35+,55-37+,56-39+,57-41+,58-43+,59-45+,60-47+ CPD-9650 cpd25777 MNXM9820 2-epi-5-epi-valiolone 2-epi-5-epi-valiolone C7H12O6 192 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@]1(O)CC(=O)[C@H]([C@H]([C@@H]1O)O)O JCZFNXYQGNLHDQ-MVIOUDGNSA-N 84187 InChI=1S/C7H12O6/c8-2-7(13)1-3(9)4(10)5(11)6(7)12/h4-6,8,10-13H,1-2H2/t4-,5-,6+,7-/m1/s1 C17691 CPD-9663 cpd25778 MNXM10304 5-epi-valiolone 5-epi-valiolone C7H12O6 192 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@]1(O)CC(=O)[C@@H]([C@H]([C@@H]1O)O)O JCZFNXYQGNLHDQ-BNHYGAARSA-N 84361 InChI=1S/C7H12O6/c8-2-7(13)1-3(9)4(10)5(11)6(7)12/h4-6,8,10-13H,1-2H2/t4-,5+,6-,7+/m0/s1 C17694 CPD-9664 cpd25779 MNXM9224 valienone valienone C7H10O5 174 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC1=CC(=O)[C@@H]([C@H]([C@@H]1O)O)O WQMTVIWUDHFWNR-VQVTYTSYSA-N 111521 InChI=1S/C7H10O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,5-8,10-12H,2H2/t5-,6+,7+/m1/s1 C17696 CPD-9665 cpd25780 MNXM13248 validone validone C7H12O5 176 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1CC(=O)[C@@H]([C@H]([C@@H]1O)O)O ACVTTWBZLGNMCH-UMWONPOSSA-N 111542 InChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h3,5-8,10-12H,1-2H2/t3-,5-,6+,7+/m1/s1 C21371 CPD-9666 cpd25781 MNXM9225 valienone-7-phosphate valienone-7-phosphate C7H9O8P 254 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1C(=CC(=O)[C@@H]([C@H]1O)O)COP(=O)([O-])[O-] OIBXQBFLSXHTEZ-VQVTYTSYSA-L 111522;131946 InChI=1S/C7H11O8P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h1,5-7,9-11H,2H2,(H2,12,13,14)/p-2/t5-,6+,7+/m1/s1 C17697 CPD-9667 cpd25782 MNXM9223 validone-7-phosphate validone-7-phosphate C7H11O8P 256 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)([O-])[O-])CC(=O)[C@@H]([C@H]1O)O TWEGOAYSXFKLRS-UMWONPOSSA-L 111523;131949 InChI=1S/C7H13O8P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h3,5-7,9-11H,1-2H2,(H2,12,13,14)/p-2/t3-,5-,6+,7+/m1/s1 C21218 CPD-9668 cpd25783 MNXM13249 validoxylamine A validoxylamine A C14H26NO8 335 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1C[C@H]([NH2+][C@H]2C=C(CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O YCJYNBLLJHFIIW-MBABXGOBSA-O 111505;131941 InChI=1S/C14H25NO8/c16-3-5-1-7(11(20)13(22)9(5)18)15-8-2-6(4-17)10(19)14(23)12(8)21/h1,6-23H,2-4H2/p+1/t6-,7+,8+,9-,10-,11+,12+,13+,14+/m1/s1 C17700 CPD-9669 cpd25784 MNXM22171 trichloroethanol glucoside trichloroethanol glucoside C8H13Cl3O6 310 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@@H]([C@H]([C@@H]1O)O)O JMIZQJXRDKPSKP-XUUWZHRGSA-N 74542 InChI=1S/C8H13Cl3O6/c9-8(10,11)2-16-7-6(15)5(14)4(13)3(1-12)17-7/h3-7,12-15H,1-2H2/t3-,4-,5+,6-,7-/m1/s1 CPD-9676 cpd25785 MNXM8515 dalcochinin glucoside dalcochinin glucoside C29H34O12 574 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OCC(=C)[C@@H]2Oc3c(C2)c2O[CH]4COc5c([CH]4[C@H](c2cc3)O)cc(c(c5)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O YRUIPRJNLCHFCW-JPRGKZKNSA-N InChI=1S/C29H34O12/c1-12(10-38-29-27(34)26(33)25(32)21(9-30)41-29)17-7-15-16(39-17)5-4-13-24(31)23-14-6-19(35-2)20(36-3)8-18(14)37-11-22(23)40-28(13)15/h4-6,8,17,21-27,29-34H,1,7,9-11H2,2-3H3/t17-,21-,22?,23?,24+,25-,26+,27-,29-/m1/s1 CPD-9677 cpd25786 MNXM163791 dalpatein 7-O-beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranoside dalpatein 7-O-beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranoside C29H34O16 638 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@@H]1O[C@@H](Oc2cc3occ(c(=O)c3cc2OC)c2cc3OCOc3cc2OC)[C@@H]([C@H]([C@@H]1O)O)O ARXPVMZZNQCBIB-UHFFFAOYSA-N InChI=1S/C29H34O16/c1-36-15-6-19-18(42-11-43-19)4-12(15)14-8-39-16-7-20(17(37-2)5-13(16)22(14)30)44-27-25(33)24(32)23(31)21(45-27)9-40-28-26(34)29(35,38-3)10-41-28/h4-7,14,21,23-28,31-35H,8-11H2,1-3H3 CPD-9693 cpd25787 MNXM489349 7-beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy) isoflavonoid 7-beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy) isoflavonoid C30H38O16 654 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@@H]1O[C@@H](Oc2cc3occ(c(=O)c3cc2OC)c2cc(OC)c(cc2OC)OC)[C@@H]([C@H]([C@@H]1O)O)O GIIOWAJDQMEYIW-UHFFFAOYSA-N InChI=1S/C30H38O16/c1-37-16-8-20(40-4)18(38-2)6-13(16)15-10-42-17-9-21(19(39-3)7-14(17)23(15)31)45-28-26(34)25(33)24(32)22(46-28)11-43-29-27(35)30(36,41-5)12-44-29/h6-9,15,22,24-29,32-36H,10-12H2,1-5H3 cpd25788 MNXM17147 6,2'-dimethoxy-4',5'-methylenedioxyisoflavone 6,2'-dimethoxy-4',5'-methylenedioxyisoflavone C18H13O7 342 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1cc2OCOc2cc1c1coc2c(c1=O)cc(c(c2)[O-])OC GYUPEJCNVAKZSU-UHFFFAOYSA-M 55549;83856 InChI=1S/C18H14O7/c1-21-13-6-17-16(24-8-25-17)3-9(13)11-7-23-14-5-12(19)15(22-2)4-10(14)18(11)20/h3-7,19H,8H2,1-2H3/p-1 CPD-9710 cpd25789 MNXM11299 12-dihydroamorphigenin 12-dihydroamorphigenin C23H24O7 412 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC(=C)[C@@H]1Oc2c(C1)c1O[C@@H]3COc4c([C@@H]3[C@H](c1cc2)O)cc(c(c4)OC)OC MMPZIMLLXOEISC-XXMUNEJQSA-N InChI=1S/C23H24O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-22,24-25H,1,7,9-10H2,2-3H3/t16-,20-,21+,22+/m1/s1 CPD-9711 cpd25790 MNXM722384 unknown isoflavone unknown isoflavone null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd25791 MNXM17145 dalnigrein dalnigrein C19H17O7 358 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1cc(OC)c(cc1c1coc2c(c1=O)cc(c(c2)[O-])OC)OC HCBHUSZRPOFQMN-UHFFFAOYSA-M 55551;83859 InChI=1S/C19H18O7/c1-22-14-8-18(25-4)17(24-3)5-10(14)12-9-26-15-7-13(20)16(23-2)6-11(15)19(12)21/h5-9,20H,1-4H3/p-1 CPD-9716 cpd25792 MNXM13206 coenzyme-Q7 coenzyme-Q7 C44H66O4 658 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC1=C(OC)C(=O)[CH](/C(=C\C=C(\CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)/C)/C1=O)C DBESHHFMIFSNRV-RJYQSXAYSA-N 46448 InChI=1S/C44H66O4/c1-32(2)18-12-19-33(3)20-13-21-34(4)22-14-23-35(5)24-15-25-36(6)26-16-27-37(7)28-17-29-38(8)30-31-40-39(9)41(45)43(47-10)44(48-11)42(40)46/h18,20,22,24,26,28,30H,12-17,19,21,23,25,27,29,31H2,1-11H3/b33-20+,34-22+,35-24+,36-26+,37-28+,38-30+ CPD-9717 cpd25793 MNXM19276 MK-10 MK-10 C61H88O2 852 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C)C(=O)c2c(C1=O)cccc2)/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C OCQQATZYCNAKQB-UQUNHUMXSA-N InChI=1S/C61H88O2/c1-46(2)24-15-25-47(3)26-16-27-48(4)28-17-29-49(5)30-18-31-50(6)32-19-33-51(7)34-20-35-52(8)36-21-37-53(9)38-22-39-54(10)40-23-41-55(11)44-45-57-56(12)60(62)58-42-13-14-43-59(58)61(57)63/h13-14,24,26,28,30,32,34,36,38,40,42-44H,15-23,25,27,29,31,33,35,37,39,41,45H2,1-12H3/b47-26+,48-28+,49-30+,50-32+,51-34+,52-36+,53-38+,54-40+,55-44+ CPD-9719 cpd25794 MNXM19280 MK-9 MK-9 C56H80O2 784 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C)C(=O)c2c(C1=O)cccc2)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C WCRXHNIUHQUASO-UVZVDVBNSA-N 44147 InChI=1S/C56H80O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,36,38-40H,14-21,23,25,27,29,31,33,35,37,41H2,1-11H3/b43-24+,44-26+,45-28+,46-30+,47-32+,48-34+,49-36+,50-40+ CPD-9720 cpd25795 MNXM19279 MK-13 MK-13 C76H112O2 1056 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C)C(=O)c2c(C1=O)cccc2)/C)/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C PZCKKEDSUIYKTM-HWRCDASFSA-N InChI=1S/C76H112O2/c1-58(2)30-18-31-59(3)32-19-33-60(4)34-20-35-61(5)36-21-37-62(6)38-22-39-63(7)40-23-41-64(8)42-24-43-65(9)44-25-45-66(10)46-26-47-67(11)48-27-49-68(12)50-28-51-69(13)52-29-53-70(14)56-57-72-71(15)75(77)73-54-16-17-55-74(73)76(72)78/h16-17,30,32,34,36,38,40,42,44,46,48,50,52,54-56H,18-29,31,33,35,37,39,41,43,45,47,49,51,53,57H2,1-15H3/b59-32+,60-34+,61-36+,62-38+,63-40+,64-42+,65-44+,66-46+,67-48+,68-50+,69-52+,70-56+ CPD-9721 cpd25796 MNXM19278 MK-12 MK-12 C71H104O2 988 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C)C(=O)c2c(C1=O)cccc2)/C)/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C JRQRCGAQNZQEJS-WPPIEQSHSA-N InChI=1S/C71H104O2/c1-54(2)28-17-29-55(3)30-18-31-56(4)32-19-33-57(5)34-20-35-58(6)36-21-37-59(7)38-22-39-60(8)40-23-41-61(9)42-24-43-62(10)44-25-45-63(11)46-26-47-64(12)48-27-49-65(13)52-53-67-66(14)70(72)68-50-15-16-51-69(68)71(67)73/h15-16,28,30,32,34,36,38,40,42,44,46,48,50-52H,17-27,29,31,33,35,37,39,41,43,45,47,49,53H2,1-14H3/b55-30+,56-32+,57-34+,58-36+,59-38+,60-40+,61-42+,62-44+,63-46+,64-48+,65-52+ CPD-9722 cpd25797 MNXM19277 MK-11 MK-11 C66H96O2 920 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C)C(=O)c2c(C1=O)cccc2)/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C YYDMANIEKFAEJC-RYZSZPJESA-N InChI=1S/C66H96O2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)48-49-62-61(13)65(67)63-46-14-15-47-64(63)66(62)68/h14-15,26,28,30,32,34,36,38,40,42,44,46-48H,16-25,27,29,31,33,35,37,39,41,43,45,49H2,1-13H3/b51-28+,52-30+,53-32+,54-34+,55-36+,56-38+,57-40+,58-42+,59-44+,60-48+ CPD-9723 cpd25798 MNXM531970 MK-5 MK-5 C36H48O2 512 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/C=C/1\[CH](C)C(=O)c2c(C1=O)cccc2)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C HYPYXGZDOYTYDR-HAJWAVTHSA-N InChI=1S/C36H48O2/c1-26(2)14-10-15-27(3)16-11-17-28(4)18-12-19-29(5)20-13-21-30(6)24-25-32-31(7)35(37)33-22-8-9-23-34(33)36(32)38/h8-9,14,16,18,20,22-24H,10-13,15,17,19,21,25H2,1-7H3/b27-16+,28-18+,29-20+,30-24+ CPD-9725 cpd25799 MNXM61386 MK-4 MK-4 C31H40O2 444 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/C=C/1\[CH](C)C(=O)c2c(C1=O)cccc2)/C)/CC/C=C(/CCC=C(C)C)\C DKHGMERMDICWDU-GHDNBGIDSA-N 6806362 78277 InChI=1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+ CPD-9726 cpd25800 MNXM10310 5-hydroxy-2-oxopentanoate 5-hydroxy-2-oxopentanoate C5H7O4 132 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(=O)CCCO MMTYWJNSFWVPPS-UHFFFAOYSA-M InChI=1S/C5H8O4/c6-3-1-2-4(7)5(8)9/h6H,1-3H2,(H,8,9)/p-1 CPD-9727 cpd25801 MNXM531967 MK-3 MK-3 C26H32O2 376 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\1/[CH](C)C(=O)c2c(C1=O)cccc2)/CC/C=C(/CCC=C(C)C)\C RCQDLJXVQRWEON-YEFHWUCQSA-N InChI=1S/C26H32O2/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-22-21(5)25(27)23-14-6-7-15-24(23)26(22)28/h6-7,10,12,14-16H,8-9,11,13,17H2,1-5H3/b19-12+,20-16+ CPD-9729 cpd25802 MNXM724981 MK-2 MK-2 C21H24O2 308 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\1/[CH](C)C(=O)c2c(C1=O)cccc2)/CCC=C(C)C PTWSIIUEOFZCHW-NTCAYCPXSA-N InChI=1S/C21H24O2/c1-14(2)8-7-9-15(3)12-13-17-16(4)20(22)18-10-5-6-11-19(18)21(17)23/h5-6,8,10-12H,7,9,13H2,1-4H3/b15-12+ CPD-9730 cpd25803 MNXM11332 DMK-7 DMK-7 C45H62O2 634 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC1=CC(=O)c2c(C1=O)cccc2)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C GJIGVPBRJFOUGD-SSQLMYNASA-N InChI=1S/C45H62O2/c1-34(2)17-11-18-35(3)19-12-20-36(4)21-13-22-37(5)23-14-24-38(6)25-15-26-39(7)27-16-28-40(8)31-32-41-33-44(46)42-29-9-10-30-43(42)45(41)47/h9-10,17,19,21,23,25,27,29-31,33H,11-16,18,20,22,24,26,28,32H2,1-8H3/b35-19+,36-21+,37-23+,38-25+,39-27+,40-31+ CPD-9731 cpd25804 MNXM17203 DMK-6 DMK-6 C40H54O2 566 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC1=CC(=O)c2c(C1=O)cccc2)/C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C PZQIKROWSQGHQV-ROTSUDQPSA-N InChI=1S/C40H54O2/c1-30(2)15-10-16-31(3)17-11-18-32(4)19-12-20-33(5)21-13-22-34(6)23-14-24-35(7)27-28-36-29-39(41)37-25-8-9-26-38(37)40(36)42/h8-9,15,17,19,21,23,25-27,29H,10-14,16,18,20,22,24,28H2,1-7H3/b31-17+,32-19+,33-21+,34-23+,35-27+ CPD-9732 cpd25805 MNXM17204 DMK-9 DMK-9 C55H78O2 770 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC1=CC(=O)c2c(C1=O)cccc2)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C MZHQKWYODJVUBB-RNFPTGGASA-N InChI=1S/C55H78O2/c1-42(2)21-13-22-43(3)23-14-24-44(4)25-15-26-45(5)27-16-28-46(6)29-17-30-47(7)31-18-32-48(8)33-19-34-49(9)35-20-36-50(10)39-40-51-41-54(56)52-37-11-12-38-53(52)55(51)57/h11-12,21,23,25,27,29,31,33,35,37-39,41H,13-20,22,24,26,28,30,32,34,36,40H2,1-10H3/b43-23+,44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-39+ CPD-9733 cpd25806 MNXM9887 2-oxopenta-3,4-dienoate 2-oxopenta-3,4-dienoate C5H3O3 112 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(=O)C=C=C BHAKTUBFIPSXEW-UHFFFAOYSA-M 133363 InChI=1S/C5H4O3/c1-2-3-4(6)5(7)8/h3H,1H2,(H,7,8)/p-1 CPD-9734 cpd25807 MNXM8075 2-(2-methylidenecyclopropyl)-2-oxoacetate 2-(2-methylidenecyclopropyl)-2-oxoacetate C6H5O3 126 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(=O)C1=C(C1)C IZYQYTLECIJWMX-UHFFFAOYSA-M InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)/p-1 CPD-9735 cpd25808 MNXM10009 2-hydroxy-2-(2-methylidenecyclopropyl)butanedioic acid 2-hydroxy-2-(2-methylidenecyclopropyl)butanedioic acid C8H8O5 186 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C([CH]1CC1=C)(CC(=O)[O-])O HVURSLAWIDCRKB-UHFFFAOYSA-L InChI=1S/C8H10O5/c1-4-2-5(4)8(13,7(11)12)3-6(9)10/h5,13H,1-3H2,(H,9,10)(H,11,12)/p-2 CPD-9736 cpd25809 MNXM9830 2-hydroxy-3-(2-methylidenecyclopropyl)butanedioic acid 2-hydroxy-3-(2-methylidenecyclopropyl)butanedioic acid C8H8O5 186 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]([CH]1CC1=C)[CH](C(=O)[O-])O HEWAJTLQEJUAGF-UHFFFAOYSA-L 133310 InChI=1S/C8H10O5/c1-3-2-4(3)5(7(10)11)6(9)8(12)13/h4-6,9H,1-2H2,(H,10,11)(H,12,13)/p-2 CPD-9737 cpd25810 MNXM9877 2-(2-methylidenecyclopropyl)-3-oxobutanedioic acid 2-(2-methylidenecyclopropyl)-3-oxobutanedioic acid C8H6O5 184 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]([CH]1CC1=C)C(=O)C(=O)[O-] CZHVVOQJNLDEEU-UHFFFAOYSA-L InChI=1S/C8H8O5/c1-3-2-4(3)5(7(10)11)6(9)8(12)13/h4-5H,1-2H2,(H,10,11)(H,12,13)/p-2 CPD-9738 cpd25811 MNXM18317 HH1 HH1 C25H29O5 410 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=Cc1c2C(=O)[CH]3[CH](CC=C(C)C)C(=CCC3(C(=O)c2c(c(c1[O-])O)C(C)C)C)C FMJIKKXSIVRJGO-UHFFFAOYSA-M HMDB35297 InChI=1S/C25H30O5/c1-12(2)7-8-15-14(5)9-10-25(6)20(15)22(28)18-16(11-26)21(27)23(29)17(13(3)4)19(18)24(25)30/h7,9,11,13,15,20,27,29H,8,10H2,1-6H3/p-1 CPD-9741 cpd25812 MNXM18318 HH2 HH2 C25H29O5 410 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=Cc1c2C(=O)[CH]3CC(=CCC3(C(=O)c2c(c(c1[O-])O)C(C)C)C)CCC=C(C)C BSQZWSGAKJSBOZ-UHFFFAOYSA-M HMDB36833 InChI=1S/C25H30O5/c1-13(2)7-6-8-15-9-10-25(5)17(11-15)22(28)19-16(12-26)21(27)23(29)18(14(3)4)20(19)24(25)30/h7,9,12,14,17,27,29H,6,8,10-11H2,1-5H3/p-1 CPD-9742 cpd25813 MNXM18319 HH3 HH3 C25H29O5 410 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=Cc1c2C(=O)[CH]3CC=C(CC3(C(=O)c2c(c(c1[O-])O)C(C)C)C)CCC=C(C)C YCZAHJSVHOSXPX-UHFFFAOYSA-M HMDB30741 InChI=1S/C25H30O5/c1-13(2)7-6-8-15-9-10-17-22(28)19-16(12-26)21(27)23(29)18(14(3)4)20(19)24(30)25(17,5)11-15/h7,9,12,14,17,27,29H,6,8,10-11H2,1-5H3/p-1 CPD-9743 cpd25814 MNXM18320 HH4 HH4 C25H29O5 410 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=Cc1c2C(=O)[CH]3CC=C([CH](C3(C(=O)c2c(c(c1[O-])O)C(C)C)C)CC=C(C)C)C PHFQEHPMSYAMIH-UHFFFAOYSA-M HMDB35298 InChI=1S/C25H30O5/c1-12(2)7-9-16-14(5)8-10-17-22(28)19-15(11-26)21(27)23(29)18(13(3)4)20(19)24(30)25(16,17)6/h7-8,11,13,16-17,27,29H,9-10H2,1-6H3/p-1 CPD-9744 cpd25815 MNXM18313 HB1 HB1 C26H31O5 424 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=Cc1c2C(=O)[CH]3[CH](CC=C(C)C)C(=CCC3(C(=O)c2c(c(c1[O-])OC)C(C)C)C)C JIBJRIUIIPXXGN-UHFFFAOYSA-M InChI=1S/C26H32O5/c1-13(2)8-9-16-15(5)10-11-26(6)21(16)23(29)19-17(12-27)22(28)24(31-7)18(14(3)4)20(19)25(26)30/h8,10,12,14,16,21,28H,9,11H2,1-7H3/p-1 CPD-9745 cpd25816 MNXM18314 HB2 HB2 C26H31O5 424 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=Cc1c2C(=O)[CH]3CC(=CCC3(C(=O)c2c(c(c1[O-])OC)C(C)C)C)CCC=C(C)C FGQZFAWOAMMXKN-UHFFFAOYSA-M HMDB40747 InChI=1S/C26H32O5/c1-14(2)8-7-9-16-10-11-26(5)18(12-16)23(29)20-17(13-27)22(28)24(31-6)19(15(3)4)21(20)25(26)30/h8,10,13,15,18,28H,7,9,11-12H2,1-6H3/p-1 CPD-9746 cpd25817 MNXM18315 HB3 HB3 C26H31O5 424 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1c(C(C)C)c2c(c(c1[O-])C=O)C(=O)[CH]1C(C2=O)(C)CC(=CC1)CCC=C(C)C YAHBSDIPFPMSAO-UHFFFAOYSA-M InChI=1S/C26H32O5/c1-14(2)8-7-9-16-10-11-18-23(29)20-17(13-27)22(28)24(31-6)19(15(3)4)21(20)25(30)26(18,5)12-16/h8,10,13,15,18,28H,7,9,11-12H2,1-6H3/p-1 CPD-9747 cpd25818 MNXM18316 HB4 HB4 C26H31O5 424 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1c(C(C)C)c2c(c(c1[O-])C=O)C(=O)[CH]1C(C2=O)(C)[CH](CC=C(C)C)C(=CC1)C LTDXHSVIDXPYBK-UHFFFAOYSA-M InChI=1S/C26H32O5/c1-13(2)8-10-17-15(5)9-11-18-23(29)20-16(12-27)22(28)24(31-7)19(14(3)4)21(20)25(30)26(17,18)6/h8-9,12,14,17-18,28H,10-11H2,1-7H3/p-1 CPD-9748 cpd25819 MNXM6285 hemigossypolone hemigossypolone C15H15O5 276 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=Cc1c2C(=O)C[CH](C(=O)c2c(c(c1[O-])O)C(C)C)C FPEUYSMTHKWFTD-UHFFFAOYSA-M HMDB30744 InChI=1S/C15H16O5/c1-6(2)10-12-11(8(5-16)14(19)15(10)20)9(17)4-7(3)13(12)18/h5-7,19-20H,4H2,1-3H3/p-1 CPD-9749 cpd25820 MNXM6286 hemigossypolone-6-methyl ether hemigossypolone-6-methyl ether C16H17O5 290 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1c(C(C)C)c2C(=O)[CH](C)CC(=O)c2c(c1[O-])C=O NHXUWASKMTXOKF-UHFFFAOYSA-M InChI=1S/C16H18O5/c1-7(2)11-13-12(10(18)5-8(3)14(13)19)9(6-17)15(20)16(11)21-4/h6-8,20H,5H2,1-4H3/p-1 CPD-9750 cpd25821 MNXM9781 2,7-dihydroxycadalene 2,7-dihydroxycadalene C15H18O2 230 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc2c(cc1C)c(cc(c2C)O)C(C)C OKOXDXHTJZNGOM-UHFFFAOYSA-N InChI=1S/C15H18O2/c1-8(2)11-6-15(17)10(4)12-7-14(16)9(3)5-13(11)12/h5-8,16-17H,1-4H3 CPD-9752 cpd25822 MNXM18979 lacinilene C lacinilene C C15H18O3 246 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(C1=CC(=O)C(c2c1cc(C)c(c2)O)(C)O)C JLCJSBOHWRDWQW-UHFFFAOYSA-N HMDB36455 InChI=1S/C15H18O3/c1-8(2)10-6-14(17)15(4,18)12-7-13(16)9(3)5-11(10)12/h5-8,16,18H,1-4H3 CPD-9754 cpd25823 MNXM62639 munjistin munjistin C15H7O6 284 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C(=O)[O-] PLDISGVCDWLKQC-UHFFFAOYSA-M InChI=1S/C15H8O6/c16-9-5-8-10(14(19)11(9)15(20)21)13(18)7-4-2-1-3-6(7)12(8)17/h1-5,16,19H,(H,20,21)/p-1 CPD-9759 cpd25824 MNXM724801 hexacosane hexacosane C26H54 366 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCC HMSWAIKSFDFLKN-UHFFFAOYSA-N HMDB61867 32940 InChI=1S/C26H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3 CPD-9763 cpd25825 MNXM725471 tetracosane tetracosane C24H50 338 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCC POOSGDOYLQNASK-UHFFFAOYSA-N HMDB34282 32936 InChI=1S/C24H50/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3 CPD-9764 cpd25826 MNXM725082 octacosane octacosane C28H58 394 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCCCC ZYURHZPYMFLWSH-UHFFFAOYSA-N HMDB61868 32943 InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 CPD-9765 cpd25827 MNXM174259 (Z)-hexadec-2-enoic acid (Z)-hexadec-2-enoic acid C16H29O2 254 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C\C(=O)[O-] ZVRMGCSSSYZGSM-PFONDFGASA-M InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h14-15H,2-13H2,1H3,(H,17,18)/p-1/b15-14- CPD-9767 cpd25828 MNXM31465 (E)-hexadec-2-enoic acid (E)-hexadec-2-enoic acid C16H29O2 254 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/C(=O)[O-] ZVRMGCSSSYZGSM-CCEZHUSRSA-M HMDB10735 37252;72745 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h14-15H,2-13H2,1H3,(H,17,18)/p-1/b15-14+ CPD-9768 cpd25829 MNXM42182 anteiso-heptacosanol anteiso-heptacosanol C27H56O 396 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCCCCCCCCCCCCCCCCCCCCCCC[CH](CC)C ZBNVMPVEBXTLJF-UHFFFAOYSA-N 84927 InChI=1S/C27H56O/c1-3-27(2)25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-28/h27-28H,3-26H2,1-2H3 CPD-9769 cpd25830 MNXM9629 1-methylpyrrolidine-2-acetyl-CoA 1-methylpyrrolidine-2-acetyl-CoA C28H44N8O17P3S 892 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)C[CH]1CCC[NH+]1C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O ISMXOVVYLAOVER-UHFFFAOYSA-K InChI=1S/C28H47N8O17P3S/c1-28(2,23(40)26(41)31-7-6-18(37)30-8-10-57-19(38)11-16-5-4-9-35(16)3)13-50-56(47,48)53-55(45,46)49-12-17-22(52-54(42,43)44)21(39)27(51-17)36-15-34-20-24(29)32-14-33-25(20)36/h14-17,21-23,27,39-40H,4-13H2,1-3H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-3 CPD-9771 cpd25831 MNXM10154 4-(1-methyl-2-pyrrolidinyl)-3-oxobutanoyl-CoA 4-(1-methyl-2-pyrrolidinyl)-3-oxobutanoyl-CoA C30H46N8O18P3S 934 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)CC(=O)C[CH]1CCC[NH+]1C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O MHXHMDGJUQYJOC-UHFFFAOYSA-K InChI=1S/C30H49N8O18P3S/c1-30(2,25(43)28(44)33-7-6-20(40)32-8-10-60-21(41)12-18(39)11-17-5-4-9-37(17)3)14-53-59(50,51)56-58(48,49)52-13-19-24(55-57(45,46)47)23(42)29(54-19)38-16-36-22-26(31)34-15-35-27(22)38/h15-17,19,23-25,29,42-43H,4-14H2,1-3H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-3 CPD-9772 cpd25832 MNXM8139 4-(1-methyl-2-pyrrolidinyl)-3-oxobutanoate methyl ester 4-(1-methyl-2-pyrrolidinyl)-3-oxobutanoate methyl ester C10H18NO3 199 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COC(=O)CC(=O)C[CH]1CCC[NH+]1C WSIQDXJPYUPREA-UHFFFAOYSA-O InChI=1S/C10H17NO3/c1-11-4-3-8(7-11)5-9(12)6-10(13)14-2/h8H,3-7H2,1-2H3/p+1 CPD-9773 cpd25833 MNXM10155 4-(1-methyl-5-hydroxy-2-pyrrolidinyl)-3-oxobutanoate methyl ester 4-(1-methyl-5-hydroxy-2-pyrrolidinyl)-3-oxobutanoate methyl ester C10H18NO4 215 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[NH+]1[CH](CC(=O)CC(=O)OC)CC[CH]1O HJANBNTTXAMMKB-UHFFFAOYSA-O InChI=1S/C10H17NO4/c1-11-5-7(9(13)6-11)3-8(12)4-10(14)15-2/h7,9,13H,3-6H2,1-2H3/p+1 CPD-9774 cpd25834 MNXM9797 2-carbomethoxy-3-tropinone 2-carbomethoxy-3-tropinone C10H16NO3 197 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COC(=O)[C@H]1C(=O)C[C@@H]2[NH+]([C@H]1CC2)C WXEMSGQRTGSYOG-LKEWCRSYSA-O 66941;67115 InChI=1S/C10H15NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-7,9H,3-5H2,1-2H3/p+1/t6-,7+,9+/m0/s1 C20371 CPD-9775 cpd25835 MNXM15455 acetonedicarboxylate acetonedicarboxylate C5H4O5 146 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(CC(=O)[O-])CC(=O)[O-] OXTNCQMOKLOUAM-UHFFFAOYSA-L HMDB13701 88950 InChI=1S/C5H6O5/c6-3(1-4(7)8)2-5(9)10/h1-2H2,(H,7,8)(H,9,10)/p-2 CPD-9778 cpd25836 MNXM10153 4-(1-methyl-2-pyrrolidinyl)-3-oxobutanoate 4-(1-methyl-2-pyrrolidinyl)-3-oxobutanoate C9H15NO3 185 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(C[CH]1CCC[NH+]1C)CC(=O)[O-] JVWWETLVTAAZCE-UHFFFAOYSA-N InChI=1S/C9H15NO3/c1-10-3-2-7(6-10)4-8(11)5-9(12)13/h7H,2-6H2,1H3,(H,12,13) CPD-9779 cpd25837 MNXM35155 2-hydroxy behenic 2-hydroxy behenic C22H43O3 356 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCC[CH](C(=O)[O-])O RPGJJWLCCOPDAZ-UHFFFAOYSA-M HMDB61660 76722;76980 InChI=1S/C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(24)25/h21,23H,2-20H2,1H3,(H,24,25)/p-1 CPD-9780 cpd25838 MNXM3844 3-Hydroxypalmitic acid 3-Hydroxypalmitic acid C16H31O3 272 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC[CH](CC(=O)[O-])O CBWALJHXHCJYTE-UHFFFAOYSA-M HMDB61658 37248;76613 InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1 CPD-9781 cpd25839 MNXM91210 (S)-isoandrocymbine (S)-isoandrocymbine C21H26NO5 371 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COC1=C[C@]23CC[NH+]([C@H](C2=CC1=O)CCc1c3c(OC)c(c(c1)O)OC)C IJGDMFUAWANQSX-LHSJRXKWSA-O 80673 InChI=1S/C21H25NO5/c1-22-8-7-21-11-17(25-2)15(23)10-13(21)14(22)6-5-12-9-16(24)19(26-3)20(27-4)18(12)21/h9-11,14,24H,5-8H2,1-4H3/p+1/t14-,21+/m0/s1 C16708 CPD-9789 cpd25840 MNXM40789 11Z, 13Z-eicosadienoate 11Z, 13Z-eicosadienoate C20H35O2 308 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCC/C=C\C=C/CCCCCCCCCC(=O)[O-] UNFHLCKMPAPDAZ-QRLRYFCNSA-M InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h7-10H,2-6,11-19H2,1H3,(H,21,22)/p-1/b8-7-,10-9- CPD-9792 cpd25841 MNXM34890 2-aminoheptanedioic acid 2-aminoheptanedioic acid C7H12NO4 175 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCCC[CH](C(=O)[O-])[NH3+] JUQLUIFNNFIIKC-UHFFFAOYSA-M HMDB34252 64305 InChI=1S/C7H13NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)/p-1 CPD-9793 cpd25842 MNXM37566 4-hydroxy-8(Z)-sphingenine-20:1 4-hydroxy-8(Z)-sphingenine-20:1 C38H73NO4 607 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCC/C=C\CCCCCCCCC(=O)N[C@H]([C@@H]([C@@H](CCC/C=C\CCCCCCCCC)O)O)CO AQLOWDPGXBUYOU-GQMPPHKLSA-N InChI=1S/C38H73NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(42)39-35(34-40)38(43)36(41)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h18-19,24,26,35-36,38,40-41,43H,3-17,20-23,25,27-34H2,1-2H3,(H,39,42)/b19-18-,26-24-/t35-,36+,38-/m0/s1 CPD-9797 cpd25843 MNXM37560 4-hydroxy-8(E)-sphingenine-20:1 4-hydroxy-8(E)-sphingenine-20:1 C38H73NO4 607 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCC/C=C\CCCCCCCCC(=O)N[C@H]([C@@H]([C@@H](CCC/C=C/CCCCCCCCC)O)O)CO AQLOWDPGXBUYOU-YEGINREOSA-N InChI=1S/C38H73NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(42)39-35(34-40)38(43)36(41)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h18-19,24,26,35-36,38,40-41,43H,3-17,20-23,25,27-34H2,1-2H3,(H,39,42)/b19-18-,26-24+/t35-,36+,38-/m0/s1 CPD-9798 cpd25844 MNXM37567 4-hydroxy-8(Z)-sphingenine-22:0 4-hydroxy-8(Z)-sphingenine-22:0 C40H79NO4 637 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H]([C@@H](CCC/C=C\CCCCCCCCC)O)O)CO NKJMWDBSQFISEX-ZHXYDXRESA-N InChI=1S/C40H79NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(44)41-37(36-42)40(45)38(43)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h26,28,37-38,40,42-43,45H,3-25,27,29-36H2,1-2H3,(H,41,44)/b28-26-/t37-,38+,40-/m0/s1 CPD-9801 cpd25845 MNXM37561 4-hydroxy-8(E)-sphingenine-22:0 4-hydroxy-8(E)-sphingenine-22:0 C40H79NO4 637 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H]([C@H](CCC/C=C/CCCCCCCCC)O)O)CO NKJMWDBSQFISEX-MWAAQZFUSA-N InChI=1S/C40H79NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(44)41-37(36-42)40(45)38(43)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h26,28,37-38,40,42-43,45H,3-25,27,29-36H2,1-2H3,(H,41,44)/b28-26+/t37-,38+,40-/m0/s1 CPD-9802 cpd25846 MNXM37568 4-hydroxy-8(Z)-sphingenine-26:0 4-hydroxy-8(Z)-sphingenine-26:0 C44H87NO4 693 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H]([C@@H](CCC/C=C\CCCCCCCCC)O)O)CO BNTSRXHBAPIDEL-LWXJTOAVSA-N InChI=1S/C44H87NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(48)45-41(40-46)44(49)42(47)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h30,32,41-42,44,46-47,49H,3-29,31,33-40H2,1-2H3,(H,45,48)/b32-30-/t41-,42+,44-/m0/s1 CPD-9804 cpd25847 MNXM37562 4-hydroxy-8(E)-sphingenine-26:0 4-hydroxy-8(E)-sphingenine-26:0 C44H87NO4 693 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H]([C@@H](CCC/C=C/CCCCCCCCC)O)O)CO BNTSRXHBAPIDEL-KMJLKMRPSA-N InChI=1S/C44H87NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(48)45-41(40-46)44(49)42(47)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h30,32,41-42,44,46-47,49H,3-29,31,33-40H2,1-2H3,(H,45,48)/b32-30+/t41-,42+,44-/m0/s1 CPD-9805 cpd25848 MNXM37563 4-hydroxy-8(Z)-sphingenine-16:0 4-hydroxy-8(Z)-sphingenine-16:0 C34H67NO4 553 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H]([C@@H](CCC/C=C\CCCCCCCCC)O)O)CO SUMVQFSAPMASFY-VYIUJJFLSA-N InChI=1S/C34H67NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(38)35-31(30-36)34(39)32(37)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,31-32,34,36-37,39H,3-19,21,23-30H2,1-2H3,(H,35,38)/b22-20-/t31-,32+,34-/m0/s1 CPD-9806 cpd25849 MNXM37557 4-hydroxy-8(E)-sphingenine-16:0 4-hydroxy-8(E)-sphingenine-16:0 C34H67NO4 553 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H]([C@@H](CCC/C=C/CCCCCCCCC)O)O)CO SUMVQFSAPMASFY-RUZOWBHUSA-N InChI=1S/C34H67NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(38)35-31(30-36)34(39)32(37)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,31-32,34,36-37,39H,3-19,21,23-30H2,1-2H3,(H,35,38)/b22-20+/t31-,32+,34-/m0/s1 CPD-9810 cpd25850 MNXM37565 4-hydroxy-8(Z)-sphingenine-20:0 4-hydroxy-8(Z)-sphingenine-20:0 C38H75NO4 609 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H]([C@@H](CCC/C=C\CCCCCCCCC)O)O)CO ASGPYKWSAHQKOG-RXOXOBFHSA-N InChI=1S/C38H75NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(42)39-35(34-40)38(43)36(41)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h24,26,35-36,38,40-41,43H,3-23,25,27-34H2,1-2H3,(H,39,42)/b26-24-/t35-,36+,38-/m0/s1 CPD-9812 cpd25851 MNXM37559 4-hydroxy-8(E)-sphingenine-20:0 4-hydroxy-8(E)-sphingenine-20:0 C38H75NO4 609 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H]([C@@H](CCC/C=C/CCCCCCCCC)O)O)CO ASGPYKWSAHQKOG-MNPIJTFJSA-N InChI=1S/C38H75NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(42)39-35(34-40)38(43)36(41)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h24,26,35-36,38,40-41,43H,3-23,25,27-34H2,1-2H3,(H,39,42)/b26-24+/t35-,36+,38-/m0/s1 CPD-9813 cpd25852 MNXM46098 4-sphingenine-18:1 4-sphingenine-18:1 C36H69NO3 563 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCCCCCC/C=C\CCCCCC)CO)O TZXPILCYVLWMNW-MZPNUNNSSA-N HMDB11774 88426 InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,29,31,34-35,38-39H,3-12,14,16-28,30,32-33H2,1-2H3,(H,37,40)/b15-13-,31-29+/t34-,35+/m0/s1 CPD-9814 cpd25853 MNXM82552 8(Z)-sphingenine-16:0 8(Z)-sphingenine-16:0 C34H67NO3 537 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](CCCC/C=C\CCCCCCCCC)O)CO WBVLQMCMYUHVOR-OPSJHNODSA-N InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,32-33,36-37H,3-18,20,22-31H2,1-2H3,(H,35,38)/b21-19-/t32-,33+/m0/s1 CPD-9816 cpd25854 MNXM82549 8(E)-sphingenine-16:0 8(E)-sphingenine-16:0 C34H67NO3 537 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](CCCC/C=C/CCCCCCCCC)O)CO WBVLQMCMYUHVOR-QYMJACFFSA-N InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,32-33,36-37H,3-18,20,22-31H2,1-2H3,(H,35,38)/b21-19+/t32-,33+/m0/s1 CPD-9817 cpd25855 MNXM82553 8(Z)-sphingenine-18:0 8(Z)-sphingenine-18:0 C36H71NO3 565 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](CCCC/C=C\CCCCCCCCC)O)CO JMPLFUURXXTPIA-RVRMMNDTSA-N InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h21,23,34-35,38-39H,3-20,22,24-33H2,1-2H3,(H,37,40)/b23-21-/t34-,35+/m0/s1 CPD-9818 cpd25856 MNXM82550 8(E)-sphingenine-18:0 8(E)-sphingenine-18:0 C36H71NO3 565 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](CCCC/C=C/CCCCCCCCC)O)CO JMPLFUURXXTPIA-PGFHUBIHSA-N InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h21,23,34-35,38-39H,3-20,22,24-33H2,1-2H3,(H,37,40)/b23-21+/t34-,35+/m0/s1 CPD-9819 cpd25857 MNXM82554 8(Z)-sphingenine-19:0 8(Z)-sphingenine-19:0 C37H73NO3 579 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](CCCC/C=C\CCCCCCCCC)O)CO LCQKZDHUYPDPJZ-JEAWJIOFSA-N InChI=1S/C37H73NO3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-37(41)38-35(34-39)36(40)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h22,24,35-36,39-40H,3-21,23,25-34H2,1-2H3,(H,38,41)/b24-22-/t35-,36+/m0/s1 CPD-9820 cpd25858 MNXM82551 8(E)-sphingenine-19:0 8(E)-sphingenine-19:0 C37H73NO3 579 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](CCCC/C=C/CCCCCCCCC)O)CO LCQKZDHUYPDPJZ-FUBDJVPVSA-N InChI=1S/C37H73NO3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-37(41)38-35(34-39)36(40)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h22,24,35-36,39-40H,3-21,23,25-34H2,1-2H3,(H,38,41)/b24-22+/t35-,36+/m0/s1 CPD-9821 cpd25859 MNXM31178 (4E,8E)-sphingadienine-18:0, ceramide (4E,8E)-sphingadienine-18:0, ceramide C36H69NO3 563 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)CO WNPWDGNHTKGEDS-JZISHWLJSA-N InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h21,23,29,31,34-35,38-39H,3-20,22,24-28,30,32-33H2,1-2H3,(H,37,40)/b23-21+,31-29+/t34-,35+/m0/s1 CPD-9824 cpd25860 MNXM10062 3-methyl-5-hydroxy-6-(3-carboxy-3-oxopropenyl)-1H-2-pyridon 3-methyl-5-hydroxy-6-(3-carboxy-3-oxopropenyl)-1H-2-pyridon C10H8NO5 223 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(=O)/C=C\c1[nH]c(=O)c(cc1O)C KZKAPBFJJOTREP-IHWYPQMZSA-M InChI=1S/C10H9NO5/c1-5-4-8(13)6(11-9(5)14)2-3-7(12)10(15)16/h2-4,13H,1H3,(H,11,14)(H,15,16)/p-1/b3-2- CPD-983 cpd25861 MNXM80464 quinidone quinidone C21H24NO2 321 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C=C[C@H]1C[NH+]2CC[CH]1C[C@@H]2C(=O)c1cccc2c1cc(OC)cc2 CRXASKGWCBWNHJ-MEYYYXTJSA-O InChI=1S/C21H23NO2/c1-3-14-13-22-10-9-16(14)11-20(22)21(23)18-6-4-5-15-7-8-17(24-2)12-19(15)18/h3-8,12,14,16,20H,1,9-11,13H2,2H3/p+1/t14-,16?,20+/m0/s1 CPD-9832 cpd25862 MNXM468352 12-oxo-10Z-dodecenoic acid 12-oxo-10Z-dodecenoic acid C12H19O3 212 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C/C=C\CCCCCCCCC(=O)[O-] INMKWUNQKOWGEZ-CLFYSBASSA-M InChI=1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h7,9,11H,1-6,8,10H2,(H,14,15)/p-1/b9-7- CPD-9839 cpd25863 MNXM34547 2,5,6-trihydroxy-3-methylpyridine 2,5,6-trihydroxy-3-methylpyridine C6H7NO3 141 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1[nH]c(=O)c(cc1C)O 19364 CPD-984 cpd25864 MNXM61736 methyl 8-formyloctanoate methyl 8-formyloctanoate C10H18O3 186 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CCCCCCCCC(=O)OC JMLYDLZRFNYHHO-UHFFFAOYSA-N InChI=1S/C10H18O3/c1-13-10(12)8-6-4-2-3-5-7-9-11/h9H,2-8H2,1H3 CPD-9840 cpd25865 MNXM56109 heptacosanoate, 25-methyl-methyl ester heptacosanoate, 25-methyl-methyl ester C29H58O2 438 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH](CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC)C LNEJOJSSSAUPCI-UHFFFAOYSA-N InChI=1S/C29H58O2/c1-4-28(2)26-24-22-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-23-25-27-29(30)31-3/h28H,4-27H2,1-3H3 CPD-9841 cpd25866 MNXM40793 11E, 13E-eicosadienoate 11E, 13E-eicosadienoate C20H35O2 308 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCC/C=C/C=C/CCCCCCCCCC(=O)[O-] UNFHLCKMPAPDAZ-XBLVEGMJSA-M InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h7-10H,2-6,11-19H2,1H3,(H,21,22)/p-1/b8-7+,10-9+ CPD-9842 cpd25867 MNXM30428 (11Z,13E)-eicosadienoate (11Z,13E)-eicosadienoate C20H35O2 308 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCC/C=C/C=C\CCCCCCCCCC(=O)[O-] UNFHLCKMPAPDAZ-GOJKSUSPSA-M InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h7-10H,2-6,11-19H2,1H3,(H,21,22)/p-1/b8-7+,10-9- CPD-9843 cpd25868 MNXM30419 (11E,13Z)-eicosadienoate (11E,13Z)-eicosadienoate C20H35O2 308 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCC/C=C\C=C\CCCCCCCCCC(=O)[O-] UNFHLCKMPAPDAZ-UQGDGPGGSA-M InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h7-10H,2-6,11-19H2,1H3,(H,21,22)/p-1/b8-7-,10-9+ CPD-9844 cpd25869 MNXM588426 Octadec-a-enoic acid, methyl ester Octadec-a-enoic acid, methyl ester null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd25870 MNXM531972 MK-9(H2 MK-9(H2 C56H82O2 786 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH](CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)CCC/C(=C/CC1=C(C)C(=O)c2c(C1=O)cccc2)/C YEZHYICNKIZGBB-MCJPIGCNSA-N InChI=1S/C56H82O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,36,38-39,50H,14-21,23,25,27,29,31,33,35,37,40-41H2,1-11H3/b43-24+,44-26+,45-28+,46-30+,47-32+,48-34+,49-36+ cpd25871 MNXM50785 MK-8(H2) MK-8(H2) C51H76O2 720 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH](CCC1=C(C)C(=O)c2c(C1=O)cccc2)CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C RHUBRPMDWXPPKQ-VSCJFDKGSA-N InChI=1S/C51H74O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-35,45H,13-19,21,23,25,27,29,31,33,36-37H2,1-10H3/b39-22+,40-24+,41-26+,42-28+,43-30+,44-32+ CPD-9850 cpd25872 MNXM8112 3-heptaprenyl-4-hydroxybenzoate 3-heptaprenyl-4-hydroxybenzoate C42H61O3 614 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/Cc1cc(ccc1O)C(=O)[O-])/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C PEMFGDIFKKXFRG-PYHSYOTJSA-M 84494;84496 InChI=1S/C42H62O3/c1-32(2)15-9-16-33(3)17-10-18-34(4)19-11-20-35(5)21-12-22-36(6)23-13-24-37(7)25-14-26-38(8)27-28-39-31-40(42(44)45)29-30-41(39)43/h15,17,19,21,23,25,27,29-31,43H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,44,45)/p-1/b33-17+,34-19+,35-21+,36-23+,37-25+,38-27+ CPD-9852 cpd25873 MNXM9824 2-heptaprenylphenol 2-heptaprenylphenol C41H62O 570 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/Cc1ccccc1O)/C)/C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C CEOQUICSVHNIPJ-CUHBLUQCSA-N 84509 InChI=1S/C41H62O/c1-33(2)17-11-18-34(3)19-12-20-35(4)21-13-22-36(5)23-14-24-37(6)25-15-26-38(7)27-16-28-39(8)31-32-40-29-9-10-30-41(40)42/h9-10,17,19,21,23,25,27,29-31,42H,11-16,18,20,22,24,26,28,32H2,1-8H3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-31+ CPD-9853 cpd25874 MNXM9976 2-heptaprenyl-6-hydroxyphenol 2-heptaprenyl-6-hydroxyphenol C41H62O2 586 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/Cc1cccc(c1O)O)/C)/C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C OOYKEXOZUBWOSX-NFDZFSPWSA-N 84516 InChI=1S/C41H62O2/c1-32(2)16-9-17-33(3)18-10-19-34(4)20-11-21-35(5)22-12-23-36(6)24-13-25-37(7)26-14-27-38(8)30-31-39-28-15-29-40(42)41(39)43/h15-16,18,20,22,24,26,28-30,42-43H,9-14,17,19,21,23,25,27,31H2,1-8H3/b33-18+,34-20+,35-22+,36-24+,37-26+,38-30+ CPD-9854 cpd25875 MNXM8067 2-methoxy-6-(all-trans-heptaprenyl)phenol 2-methoxy-6-(all-trans-heptaprenyl)phenol C42H64O2 600 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cccc(c1O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C YWVPPRXIDDCHCQ-CUHBLUQCSA-N 84521 InChI=1S/C42H64O2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)31-32-40-29-16-30-41(44-9)42(40)43/h16-17,19,21,23,25,27,29-31,43H,10-15,18,20,22,24,26,28,32H2,1-9H3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-31+ CPD-9857 cpd25876 MNXM9852 2-methoxy-6-all trans-heptaprenyl-2-methoxy-1,4-benzoquinol 2-methoxy-6-all trans-heptaprenyl-2-methoxy-1,4-benzoquinol C42H64O3 616 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(O)cc(c1O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C WEGXYVFDOLUULO-TUUMQRACSA-N 84528 InChI=1S/C42H64O3/c1-32(2)16-10-17-33(3)18-11-19-34(4)20-12-21-35(5)22-13-23-36(6)24-14-25-37(7)26-15-27-38(8)28-29-39-30-40(43)31-41(45-9)42(39)44/h16,18,20,22,24,26,28,30-31,43-44H,10-15,17,19,21,23,25,27,29H2,1-9H3/b33-18+,34-20+,35-22+,36-24+,37-26+,38-28+ CPD-9858 cpd25877 MNXM10365 6-methoxy-3-methyl-2-all-trans-heptaprenyl-1,4-benzoquinol 6-methoxy-3-methyl-2-all-trans-heptaprenyl-1,4-benzoquinol C43H66O3 630 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(O)c(c(c1O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)C ROHKDMWQXDHLDY-HOHOQCMASA-N 84530 InChI=1S/C43H66O3/c1-32(2)17-11-18-33(3)19-12-20-34(4)21-13-22-35(5)23-14-24-36(6)25-15-26-37(7)27-16-28-38(8)29-30-40-39(9)41(44)31-42(46-10)43(40)45/h17,19,21,23,25,27,29,31,44-45H,11-16,18,20,22,24,26,28,30H2,1-10H3/b33-19+,34-21+,35-23+,36-25+,37-27+,38-29+ CPD-9859 cpd25878 MNXM9999 2-heptaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol 2-heptaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol C43H66O4 646 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(O)c(C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)c(c(c1O)O)C OHBHBMXNJCUMCR-DKCCAHEHSA-N 84431 InChI=1S/C43H66O4/c1-31(2)17-11-18-32(3)19-12-20-33(4)21-13-22-34(5)23-14-24-35(6)25-15-26-36(7)27-16-28-37(8)29-30-39-38(9)40(44)42(46)43(47-10)41(39)45/h17,19,21,23,25,27,29,44-46H,11-16,18,20,22,24,26,28,30H2,1-10H3/b32-19+,33-21+,34-23+,35-25+,36-27+,37-29+ CPD-9861 cpd25879 MNXM9810 2-decaprenylphenol 2-decaprenylphenol C56H86O 774 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/Cc1ccccc1O)/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C ITHUBQNZOUHCMG-GBBROCKZSA-N 84511 InChI=1S/C56H86O/c1-45(2)23-14-24-46(3)25-15-26-47(4)27-16-28-48(5)29-17-30-49(6)31-18-32-50(7)33-19-34-51(8)35-20-36-52(9)37-21-38-53(10)39-22-40-54(11)43-44-55-41-12-13-42-56(55)57/h12-13,23,25,27,29,31,33,35,37,39,41-43,57H,14-22,24,26,28,30,32,34,36,38,40,44H2,1-11H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-43+ CPD-9862 cpd25880 MNXM3838 3-decaprenyl-4-hydroxybenzoate 3-decaprenyl-4-hydroxybenzoate C57H85O3 818 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/Cc1cc(ccc1O)C(=O)[O-])/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C CMPNJZREBHCPHN-LTNIBBDRSA-M HMDB06251 2162207 64136;84503 InChI=1S/C57H86O3/c1-44(2)21-12-22-45(3)23-13-24-46(4)25-14-26-47(5)27-15-28-48(6)29-16-30-49(7)31-17-32-50(8)33-18-34-51(9)35-19-36-52(10)37-20-38-53(11)39-40-54-43-55(57(59)60)41-42-56(54)58/h21,23,25,27,29,31,33,35,37,39,41-43,58H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,59,60)/p-1/b45-23+,46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+ CPD-9864 cpd25881 MNXM4967 2-methoxy-6-(all-trans-decaprenyl)phenol 2-methoxy-6-(all-trans-decaprenyl)phenol C57H88O2 804 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cccc(c1O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C FYLLWSGFAAQKHU-GBBROCKZSA-N HMDB60250 2162208 50774 InChI=1S/C57H88O2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)43-44-55-41-22-42-56(59-12)57(55)58/h22-23,25,27,29,31,33,35,37,39,41-43,58H,13-21,24,26,28,30,32,34,36,38,40,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-43+ CPD-9865 cpd25882 MNXM8068 2-methoxy-6-(all-trans-nonaprenyl)phenol 2-methoxy-6-(all-trans-nonaprenyl)phenol C52H80O2 736 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cccc(c1O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C XRYXRAOXVPWHHK-SSRAZKMSSA-N 84522 InChI=1S/C52H80O2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)39-40-50-37-20-38-51(54-11)52(50)53/h20-21,23,25,27,29,31,33,35,37-39,53H,12-19,22,24,26,28,30,32,34,36,40H2,1-11H3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-39+ CPD-9866 cpd25883 MNXM9975 2-decaprenyl-6-hydroxyphenol 2-decaprenyl-6-hydroxyphenol C56H86O2 790 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/Cc1cccc(c1O)O)/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C CAUJTFNFOAMXRT-XRBHBMLSSA-N 84518 InChI=1S/C56H86O2/c1-44(2)22-12-23-45(3)24-13-25-46(4)26-14-27-47(5)28-15-29-48(6)30-16-31-49(7)32-17-33-50(8)34-18-35-51(9)36-19-37-52(10)38-20-39-53(11)42-43-54-40-21-41-55(57)56(54)58/h21-22,24,26,28,30,32,34,36,38,40-42,57-58H,12-20,23,25,27,29,31,33,35,37,39,43H2,1-11H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-42+ CPD-9867 cpd25884 MNXM9809 2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol 2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol C57H88O3 820 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(O)cc(c1O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C LIOKNOIJMJKVCG-RDSVHMIISA-N HMDB62197 2162205 64180 InChI=1S/C57H88O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,58-59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+ CPD-9869 cpd25885 MNXM9853 2-methoxy-6-all trans-nonaprenyl-2-methoxy-1,4-benzoquinol 2-methoxy-6-all trans-nonaprenyl-2-methoxy-1,4-benzoquinol C52H80O3 752 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(O)cc(c1O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C SKAOREKNLOKWTC-JSGWLJPKSA-N 84529 InChI=1S/C52H80O3/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-49-38-50(53)39-51(55-11)52(49)54/h20,22,24,26,28,30,32,34,36,38-39,53-54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+ CPD-9870 cpd25886 MNXM9808 6-methoxy-3-methyl-2-all-trans-decaprenyl-1,4-benzoquinol 6-methoxy-3-methyl-2-all-trans-decaprenyl-1,4-benzoquinol C58H90O3 834 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(O)c(c(c1O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C XCOXSBLQZPFVGK-RGIWONJESA-N HMDB62428 2162204 64181 InChI=1S/C58H90O3/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-55-54(12)56(59)43-57(61-13)58(55)60/h23,25,27,29,31,33,35,37,39,41,43,59-60H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+,53-41+ CPD-9871 cpd25887 MNXM10366 2-nonaprenyl-3-methyl-6-methoxy-1,4-benzoquinol 2-nonaprenyl-3-methyl-6-methoxy-1,4-benzoquinol C53H82O3 766 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(O)c(c(c1O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)C GLNRSJSLTUCXTP-IQSNHBBHSA-N 84531 InChI=1S/C53H82O3/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-50-49(11)51(54)39-52(56-12)53(50)55/h21,23,25,27,29,31,33,35,37,39,54-55H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ CPD-9872 cpd25888 MNXM36398 3-demethylubiquinol-10 3-demethylubiquinol-10 C58H90O4 850 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(O)c(C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)c(c(c1O)O)C VLMQNHNMQVLPQI-AVRCVIBKSA-N HMDB62350 2162212 64182 InChI=1S/C58H90O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,59-61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+ CPD-9873 cpd25889 MNXM34147 (2E)-3-phenyl-1-(2,3,4,6-tetramethoxyphenyl)prop-2-en-1-one (2E)-3-phenyl-1-(2,3,4,6-tetramethoxyphenyl)prop-2-en-1-one C19H20O5 328 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(OC)c(c(c1C(=O)/C=C/c1ccccc1)OC)OC FFFNVXJUSGYQSV-ZHACJKMWSA-N InChI=1S/C19H20O5/c1-21-15-12-16(22-2)18(23-3)19(24-4)17(15)14(20)11-10-13-8-6-5-7-9-13/h5-12H,1-4H3/b11-10+ CPD-9889 cpd25890 MNXM37564 4-hydroxy-8(Z)-sphingenine-18:0 4-hydroxy-8(Z)-sphingenine-18:0 C36H71NO4 581 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H]([C@@H](CCC/C=C\CCCCCCCCC)O)O)CO DPSVAJOUDJRIIM-DJUMRUNUSA-N InChI=1S/C36H71NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h22,24,33-34,36,38-39,41H,3-21,23,25-32H2,1-2H3,(H,37,40)/b24-22-/t33-,34+,36-/m0/s1 CPD-9890 cpd25891 MNXM37558 4-hydroxy-8(E)-sphingenine-18:0 4-hydroxy-8(E)-sphingenine-18:0 C36H71NO4 581 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H]([C@@H](CCC/C=C/CCCCCCCCC)O)O)CO DPSVAJOUDJRIIM-SRVFJMMHSA-N InChI=1S/C36H71NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h22,24,33-34,36,38-39,41H,3-21,23,25-32H2,1-2H3,(H,37,40)/b24-22+/t33-,34+,36-/m0/s1 CPD-9891 cpd25892 MNXM722271 tritriacont-b-ene tritriacont-b-ene null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd25893 MNXM9953 3,4-dihydroxy-5-all-trans-octaprenylbenzoate 3,4-dihydroxy-5-all-trans-octaprenylbenzoate C47H69O4 698 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/Cc1cc(cc(c1O)O)C(=O)[O-])/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C ZTGCMYPRIIAXFD-LHSBZCSKSA-M 84451;84452 InChI=1S/C47H70O4/c1-35(2)17-10-18-36(3)19-11-20-37(4)21-12-22-38(5)23-13-24-39(6)25-14-26-40(7)27-15-28-41(8)29-16-30-42(9)31-32-43-33-44(47(50)51)34-45(48)46(43)49/h17,19,21,23,25,27,29,31,33-34,48-49H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,50,51)/p-1/b36-19+,37-21+,38-23+,39-25+,40-27+,41-29+,42-31+ CPD-9894 cpd25894 MNXM4984 3,4-dihydroxy-5-all-trans-decaprenylbenzoate 3,4-dihydroxy-5-all-trans-decaprenylbenzoate C57H85O4 834 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/Cc1cc(cc(c1O)O)C(=O)[O-])/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C HGWUGDIATLOPBN-BHZQGFRMSA-M HMDB60249;HMDB62204 2162209 50775;62793 InChI=1S/C57H86O4/c1-43(2)21-12-22-44(3)23-13-24-45(4)25-14-26-46(5)27-15-28-47(6)29-16-30-48(7)31-17-32-49(8)33-18-34-50(9)35-19-36-51(10)37-20-38-52(11)39-40-53-41-54(57(60)61)42-55(58)56(53)59/h21,23,25,27,29,31,33,35,37,39,41-42,58-59H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,60,61)/p-1/b44-23+,45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+ CPD-9895 cpd25895 MNXM10069 3,4-dihydroxy-5-all-trans-nonaprenylbenzoate 3,4-dihydroxy-5-all-trans-nonaprenylbenzoate C52H77O4 766 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/Cc1cc(cc(c1O)O)C(=O)[O-])/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C FMSCZYMOUYOENK-OPSRSWOASA-M 62788;62789 InChI=1S/C52H78O4/c1-39(2)19-11-20-40(3)21-12-22-41(4)23-13-24-42(5)25-14-26-43(6)27-15-28-44(7)29-16-30-45(8)31-17-32-46(9)33-18-34-47(10)35-36-48-37-49(52(55)56)38-50(53)51(48)54/h19,21,23,25,27,29,31,33,35,37-38,53-54H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,55,56)/p-1/b40-21+,41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+ CPD-9896 cpd25896 MNXM5516 3-(3,7,11,15,19,23-decamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4-hydroxy-5-methoxy-benzoic acid 3-(3,7,11,15,19,23-decamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4-hydroxy-5-methoxy-benzoic acid C58H87O4 848 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1cc(cc(c1O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C(=O)[O-] WCQCNOIKXGNDLX-RDSVHMIISA-M HMDB60252;HMDB62355 2162215 50776;62796 InChI=1S/C58H88O4/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58(60)61)43-56(62-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3,(H,60,61)/p-1/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+ CPD-9897 cpd25897 MNXM10070 3-(3,7,11,15,19,23-nonamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4-hydroxy-5-methoxy-benzoic acid 3-(3,7,11,15,19,23-nonamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4-hydroxy-5-methoxy-benzoic acid C53H79O4 780 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1cc(cc(c1O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)C(=O)[O-] FDPPBYXDOXRDHA-JSGWLJPKSA-M 62790;62791 InChI=1S/C53H80O4/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-49-38-50(53(55)56)39-51(57-11)52(49)54/h20,22,24,26,28,30,32,34,36,38-39,54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3,(H,55,56)/p-1/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+ CPD-9898 cpd25898 MNXM10058 3-(3,7,11,15,19,23-octamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4-hydroxy-5-methoxy-benzoic acid 3-(3,7,11,15,19,23-octamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4-hydroxy-5-methoxy-benzoic acid C48H71O4 712 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1cc(cc(c1O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)C(=O)[O-] DZWHYPVPTJPQQX-MYCGWMCTSA-M 84455;84456 InChI=1S/C48H72O4/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48(50)51)35-46(52-10)47(44)49/h18,20,22,24,26,28,30,32,34-35,49H,11-17,19,21,23,25,27,29,31,33H2,1-10H3,(H,50,51)/p-1/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+ CPD-9899 cpd25899 MNXM9952 3,4-dihydroxy-5-all-trans-heptaprenylbenzoate 3,4-dihydroxy-5-all-trans-heptaprenylbenzoate C42H61O4 630 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/Cc1cc(cc(c1O)O)C(=O)[O-])/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C LIEYLSGXGOXYTD-CTBYCIIYSA-M 84446;84450 InChI=1S/C42H62O4/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-38-29-39(42(45)46)30-40(43)41(38)44/h15,17,19,21,23,25,27,29-30,43-44H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,45,46)/p-1/b32-17+,33-19+,34-21+,35-23+,36-25+,37-27+ CPD-9903 cpd25900 MNXM10057 3-(3,7,11,15,19,23-heptamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4-hydroxy-5-methoxy-benzoic acid 3-(3,7,11,15,19,23-heptamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4-hydroxy-5-methoxy-benzoic acid C43H63O4 644 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1cc(cc(c1O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)C(=O)[O-] KYBJQEICWVEWIL-TUUMQRACSA-M 84453;84454 InChI=1S/C43H64O4/c1-32(2)16-10-17-33(3)18-11-19-34(4)20-12-21-35(5)22-13-23-36(6)24-14-25-37(7)26-15-27-38(8)28-29-39-30-40(43(45)46)31-41(47-9)42(39)44/h16,18,20,22,24,26,28,30-31,44H,10-15,17,19,21,23,25,27,29H2,1-9H3,(H,45,46)/p-1/b33-18+,34-20+,35-22+,36-24+,37-26+,38-28+ CPD-9904 cpd25901 MNXM589156 phenyllactatyl-CoA phenyllactatyl-CoA C30H46N7O18P3S 921 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)[CH](CC1CCCCC1)O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O CHIWZWSEMXNANT-LNSOOWQSSA-J InChI=1S/C30H50N7O18P3S/c1-30(2,24(41)27(42)33-9-8-20(39)32-10-11-59-29(43)18(38)12-17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-23(54-56(44,45)46)22(40)28(53-19)37-16-36-21-25(31)34-15-35-26(21)37/h15-19,22-24,28,38,40-41H,3-14H2,1-2H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t18?,19-,22-,23-,24+,28-/m1/s1 cpd25902 MNXM88860 3-hydroxypimara-9(11),15-diene 3-hydroxypimara-9(11),15-diene C20H32O 288 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=C[C@@]1(C)CC=C2[C@H](C1)CC[C@H]1[C@@]2(C)CC[C@@H](C1(C)C)O HPFBDDHVNYWUGF-MFMLGXQFSA-N InChI=1S/C20H32O/c1-6-19(4)11-9-15-14(13-19)7-8-16-18(2,3)17(21)10-12-20(15,16)5/h6,9,14,16-17,21H,1,7-8,10-13H2,2-5H3/t14-,16+,17-,19-,20-/m0/s1 CPD-9920 cpd25903 MNXM44650 BPH-652 BPH-652 C16H16K3O7PS 503 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [K]OS(=O)(=O)[CH](P(=O)(O[K])O[K])CCCc1cccc(c1)Oc1ccccc1 InChI=1S/C16H19O7PS.K3/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14;;;/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22);;;/q;3*+1/CRV:25.6;;; CPD-9926 cpd25904 MNXM44649 BPH--698 BPH--698 C19H22K3O6PS 529 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCc1ccc(cc1)c1ccc(cc1)CCC[CH](P(=O)(O[K])O[K])S(=O)(=O)O[K] InChI=1S/C19H25O6PS.K3/c1-2-4-15-7-11-17(12-8-15)18-13-9-16(10-14-18)5-3-6-19(26(20,21)22)27(23,24)25;;;/h7-14,19H,2-6H2,1H3,(H2,20,21,22)(H,23,24,25);;;/q;3*+1/CRV:27.6;;; CPD-9927 cpd25905 MNXM44652 BPH-700 BPH-700 C16H16K3O6PS 487 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [K]OS(=O)(=O)[CH](P(=O)(O[K])O[K])CCCc1ccc(cc1)c1ccccc1 InChI=1S/C16H19O6PS.K3/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14;;;/h1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H,20,21,22);;;/q;3*+1/CRV:24.6;;; CPD-9928 cpd25906 MNXM44651 BPH-674 BPH-674 C16H16K4O6P2 526 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [K]OP(=O)(C(P(=O)(O[K])O[K])CCCc1ccc(cc1)c1ccccc1)O[K] InChI=1S/C16H20O6P2.K4/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14;;;;/h1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H2,20,21,22);;;;/q;4*+1 CPD-9929 cpd25907 MNXM8303 anol anol C9H10O 134 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C/c1ccc(cc1)O UMFCIIBZHQXRCJ-NSCUHMNNSA-N 73343 InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2-7,10H,1H3/b3-2+ C20464 CPD-9933 cpd25908 MNXM53989 fumigatol fumigatol C8H10O4 170 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(O)cc(c(c1O)O)C FBRSHCVRTNPNES-UHFFFAOYSA-N InChI=1S/C8H10O4/c1-4-3-5(9)8(12-2)7(11)6(4)10/h3,9-11H,1-2H3 CPD-9934 cpd25909 MNXM11748 harmol harmol C12H10N2O 198 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc2c(c1)[nH]c1c2ccnc1C SATMZMMKDDTOSQ-UHFFFAOYSA-N HMDB34217 InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,14-15H,1H3 CPD-9941 cpd25910 MNXM79628 pseuodisoeugenol pseuodisoeugenol null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C/c1cc(OC)ccc1OC(=O)* CPD-9946 cpd25911 MNXM12795 pseudoisoeugenol pseudoisoeugenol C10H12O2 164 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C/c1cc(OC)ccc1O CNTCZYAGRDSWBW-ONEGZZNKSA-N InChI=1S/C10H12O2/c1-3-4-8-7-9(12-2)5-6-10(8)11/h3-7,11H,1-2H3/b4-3+ CPD-9947 cpd25912 MNXM17515 epoxypseudoisoeugenol-2-methylbutyrate epoxypseudoisoeugenol-2-methylbutyrate C15H20O4 264 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[CH](C(=O)Oc1ccc(cc1[CH]1O[CH]1C)OC)C VXWVNVFBEJTTKA-UHFFFAOYSA-N HMDB35805 InChI=1S/C15H20O4/c1-5-9(2)15(16)19-13-7-6-11(17-4)8-12(13)14-10(3)18-14/h6-10,14H,5H2,1-4H3 CPD-9948 cpd25913 MNXM13205 ubiquinol(7) ubiquinol(7) C44H68O4 660 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(O)c(C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)c(c(c1OC)O)C PFIUSPPKANBDHQ-RJYQSXAYSA-N 84432 InChI=1S/C44H68O4/c1-32(2)18-12-19-33(3)20-13-21-34(4)22-14-23-35(5)24-15-25-36(6)26-16-27-37(7)28-17-29-38(8)30-31-40-39(9)41(45)43(47-10)44(48-11)42(40)46/h18,20,22,24,26,28,30,45-46H,12-17,19,21,23,25,27,29,31H2,1-11H3/b33-20+,34-22+,35-24+,36-26+,37-28+,38-30+ CPD-9955 cpd25914 MNXM7857 ubiquinol(9) ubiquinol(9) C54H84O4 796 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(O)c(C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)c(c(c1OC)O)C NPCOQXAVBJJZBQ-WJNLUYJISA-N 84424 InChI=1S/C54H84O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38,55-56H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+ CPD-9957 cpd25915 MNXM9200 ubiquinol(10) ubiquinol(10) C59H92O4 864 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(O)c(C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)c(c(c1OC)O)C QNTNKSLOFHEFPK-UPTCCGCDSA-N HMDB13111 2162198 64183 InChI=1S/C59H92O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42,60-61H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+ q10h2 CPD-9958 cpd25916 MNXM21579 rhodoquinone-9 rhodoquinone-9 C53H81NO3 779 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC1=C(N)C(=O)[CH](/C(=C\C=C(\CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)/C)/C1=O)C GCQAFBRARRTBAO-NSCWJZNLSA-N InChI=1S/C53H81NO3/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)51(55)50(54)53(57-12)52(49)56/h21,23,25,27,29,31,33,35,37H,13-20,22,24,26,28,30,32,34,36,38,54H2,1-12H3/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+ CPD-9967 cpd25917 MNXM17199 DMK-10 DMK-10 C60H86O2 838 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=CC(=O)c2c(C1=O)cccc2)/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C SPQBMHDFIQQHCM-ALCXCGRTSA-N InChI=1S/C60H86O2/c1-46(2)23-14-24-47(3)25-15-26-48(4)27-16-28-49(5)29-17-30-50(6)31-18-32-51(7)33-19-34-52(8)35-20-36-53(9)37-21-38-54(10)39-22-40-55(11)43-44-56-45-59(61)57-41-12-13-42-58(57)60(56)62/h12-13,23,25,27,29,31,33,35,37,39,41-43,45H,14-22,24,26,28,30,32,34,36,38,40,44H2,1-11H3/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-43+ CPD-9968 cpd25918 MNXM17200 DMK-11 DMK-11 C65H94O2 906 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=CC(=O)c2c(C1=O)cccc2)/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C ADMOTUBJWLTYAX-SOKMHQJSSA-N InChI=1S/C65H94O2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)47-48-61-49-64(66)62-45-13-14-46-63(62)65(61)67/h13-14,25,27,29,31,33,35,37,39,41,43,45-47,49H,15-24,26,28,30,32,34,36,38,40,42,44,48H2,1-12H3/b51-27+,52-29+,53-31+,54-33+,55-35+,56-37+,57-39+,58-41+,59-43+,60-47+ CPD-9969 cpd25919 MNXM17201 DMK-12 DMK-12 C70H102O2 974 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=CC(=O)c2c(C1=O)cccc2)/C)/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C VVEVMVLAURRPOG-RVHIBIGXSA-N InChI=1S/C70H102O2/c1-54(2)27-16-28-55(3)29-17-30-56(4)31-18-32-57(5)33-19-34-58(6)35-20-36-59(7)37-21-38-60(8)39-22-40-61(9)41-23-42-62(10)43-24-44-63(11)45-25-46-64(12)47-26-48-65(13)51-52-66-53-69(71)67-49-14-15-50-68(67)70(66)72/h14-15,27,29,31,33,35,37,39,41,43,45,47,49-51,53H,16-26,28,30,32,34,36,38,40,42,44,46,48,52H2,1-13H3/b55-29+,56-31+,57-33+,58-35+,59-37+,60-39+,61-41+,62-43+,63-45+,64-47+,65-51+ CPD-9970 cpd25920 MNXM17202 DMK-13 DMK-13 C75H110O2 1042 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=CC(=O)c2c(C1=O)cccc2)/C)/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C JKTUYRFJNJLIJW-ZNWIKROFSA-N InChI=1S/C75H110O2/c1-58(2)29-17-30-59(3)31-18-32-60(4)33-19-34-61(5)35-20-36-62(6)37-21-38-63(7)39-22-40-64(8)41-23-42-65(9)43-24-44-66(10)45-25-46-67(11)47-26-48-68(12)49-27-50-69(13)51-28-52-70(14)55-56-71-57-74(76)72-53-15-16-54-73(72)75(71)77/h15-16,29,31,33,35,37,39,41,43,45,47,49,51,53-55,57H,17-28,30,32,34,36,38,40,42,44,46,48,50,52,56H2,1-14H3/b59-31+,60-33+,61-35+,62-37+,63-39+,64-41+,65-43+,66-45+,67-47+,68-49+,69-51+,70-55+ CPD-9971 cpd25921 MNXM5721 all-trans-tridecaprenyl diphosphate all-trans-tridecaprenyl diphosphate C65H106O7P2 1062 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(OP(=O)(O)[O-])[O-])/C)/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C DZNALTJEOIIEJL-IBZXXNHPSA-K 53040;84600;84603 InChI=1S/C65H108O7P2/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-71-74(69,70)72-73(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,51H,15-26,28,30,32,34,36,38,40,42,44,46,48,50,52H2,1-14H3,(H,69,70)(H2,66,67,68)/p-3/b54-29+,55-31+,56-33+,57-35+,58-37+,59-39+,60-41+,61-43+,62-45+,63-47+,64-49+,65-51+ CPD-9972 cpd25922 MNXM507077 CPD-9973 CPD-9973 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CCCC[NH2+]CCCC[NH3+] cpd25923 MNXM57012 hypusine hypusine C10H25N3O3 233 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [NH3+]CC[C@H](C[NH2+]CCCC[C@@H](C(=O)[O-])[NH3+])O BZUIJMCJNWUGKQ-BDAKNGLRSA-P HMDB11140 21858;67001 InChI=1S/C10H23N3O3/c11-5-4-8(14)7-13-6-2-1-3-9(12)10(15)16/h8-9,13-14H,1-7,11-12H2,(H,15,16)/p+2/t8-,9+/m1/s1 CPD-9974 cpd25924 MNXM10416 7-deoxyloganetate 7-deoxyloganetate C10H13O4 198 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C(=O)[O-] DKGYTSKPMLWLEI-FIZOKRMRSA-M 76846;77027 InChI=1S/C10H14O4/c1-5-2-3-6-7(9(11)12)4-14-10(13)8(5)6/h4-6,8,10,13H,2-3H2,1H3,(H,11,12)/p-1/t5-,6+,8+,10+/m0/s1 C20789 CPD-9980 cpd25925 MNXM34443 2,3-dihydroxybenzoylglycine 2,3-dihydroxybenzoylglycine C9H8NO5 211 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CNC(=O)c1cccc(c1O)O QEQVYIIYYNYLHC-UHFFFAOYSA-M InChI=1S/C9H9NO5/c11-6-3-1-2-5(8(6)14)9(15)10-4-7(12)13/h1-3,11,14H,4H2,(H,10,15)(H,12,13)/p-1 CPD-9983 cpd25926 MNXM20400 petrobactin petrobactin C34H51N6O11 718 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=C(CC(C(=O)[O-])(CC(=O)NCCCC[NH2+]CCCNC(=O)c1ccc(c(c1)O)O)O)NCCCC[NH2+]CCCNC(=O)c1ccc(c(c1)O)O GKIMOVAPSAVJHZ-UHFFFAOYSA-Q InChI=1S/C34H50N6O11/c41-25-9-7-23(19-27(25)43)31(47)39-17-5-13-35-11-1-3-15-37-29(45)21-34(51,33(49)50)22-30(46)38-16-4-2-12-36-14-6-18-40-32(48)24-8-10-26(42)28(44)20-24/h7-10,19-20,35-36,41-44,51H,1-6,11-18,21-22H2,(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,49,50)/p+3 CPD-9985 cpd25927 MNXM40120 achromobactin achromobactin C22H25N3O16 591 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(C[C@](C(=O)[O-])(CC(=O)OCCN1C(=O)CCC1(O)C(=O)[O-])O)NCC[C@H](N1C(=O)CCC1(O)C(=O)[O-])C(=O)[O-] JIVPNYWQBCSFIL-MAVSXWESSA-J 61346;65352 InChI=1S/C22H29N3O16/c26-12(23-6-3-11(16(30)31)25-14(28)2-5-22(25,40)19(36)37)9-20(38,17(32)33)10-15(29)41-8-7-24-13(27)1-4-21(24,39)18(34)35/h11,38-40H,1-10H2,(H,23,26)(H,30,31)(H,32,33)(H,34,35)(H,36,37)/p-4/t11?,20-,21?,22?/m1/s1 CPD-9986 cpd25928 MNXM40468 agrobactin agrobactin C32H36N4O10 636 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH]1OC(=N[CH]1C(=O)N(CCCNC(=O)c1cccc(c1O)O)CCCCNC(=O)c1cccc(c1O)O)c1cccc(c1O)O BWPMKVHHFNGYEN-UHFFFAOYSA-O InChI=1S/C32H36N4O10/c1-18-25(35-31(46-18)21-10-6-13-24(39)28(21)42)32(45)36(17-7-15-34-30(44)20-9-5-12-23(38)27(20)41)16-3-2-14-33-29(43)19-8-4-11-22(37)26(19)40/h4-6,8-13,18,25,37-42H,2-3,7,14-17H2,1H3,(H,33,43)(H,34,44)/p+1 CPD-9987 cpd25929 MNXM40130 acinetobactin acinetobactin C16H20N4O4 332 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN1[CH](CO[CH]1c1ccccc1O)C(=O)N(CCc1c[nH]cn1)O YSHRDFUXDPCIPA-UHFFFAOYSA-N InChI=1S/C16H20N4O4/c1-19-13(9-24-16(19)12-4-2-3-5-14(12)21)15(22)20(23)7-6-11-8-17-10-18-11/h2-5,8,10,13,16,21,23H,6-7,9H2,1H3,(H,17,18) CPD-9989 cpd25930 MNXM42106 anguibactin anguibactin C15H16N4O4S 348 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C([CH]1CSC(=N1)c1cccc(c1O)O)N(CCc1c[nH]cn1)O GBKVAPJMXMGXJK-UHFFFAOYSA-N InChI=1S/C15H16N4O4S/c20-12-3-1-2-10(13(12)21)14-18-11(7-24-14)15(22)19(23)5-4-9-6-16-8-17-9/h1-3,6,8,11,20-21,23H,4-5,7H2,(H,16,17) CPD-9990 cpd25931 MNXM18249 glycyl-AMP glycyl-AMP C12H17N6O8P 404 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]CC(=O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-] HROXHMRQKGGIFT-JJNLEZRASA-N 42626;64846;64849 InChI=1S/C12H17N6O8P/c13-1-6(19)26-27(22,23)24-2-5-8(20)9(21)12(25-5)18-4-17-7-10(14)15-3-16-11(7)18/h3-5,8-9,12,20-21H,1-2,13H2,(H,22,23)(H2,14,15,16)/t5-,8-,9-,12-/m1/s1 CPD-9993 cpd25932 MNXM18960 L-threonyl-AMP L-threonyl-AMP C14H21N6O9P 448 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H]([C@@H](C(=O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])N)O YYBNSQASHCKPHX-DWVDDHQFSA-M 64847;64851 InChI=1S/C14H21N6O9P/c1-5(21)7(15)14(24)29-30(25,26)27-2-6-9(22)10(23)13(28-6)20-4-19-8-11(16)17-3-18-12(8)20/h3-7,9-10,13,21-23H,2,15H2,1H3,(H,25,26)(H2,16,17,18)/p-1/t5-,6-,7+,9-,10-,13-/m1/s1 CPD-9994 cpd25933 MNXM3698 CPD-9998 CPD-9998 C5H11NO4P 181 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](CCP(=O)(C)[O-])[NH3+] IAJOBQBIJHVGMQ-UHFFFAOYSA-M 52136;45066;8139;58882 InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/p-1 C05042 cpd25934 MNXM36073 3,4-epoxy-3-methyl-1-butyl diphosphate 3,4-epoxy-3-methyl-1-butyl diphosphate C6H12O8P2 276 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(OP(=O)(O)[O-])OCCCC1(C)CO1 KEDHOWKLEKLWTF-UHFFFAOYSA-K InChI=1S/C6H14O8P2/c1-6(5-12-6)3-2-4-13-16(10,11)14-15(7,8)9/h2-5H2,1H3,(H,10,11)(H2,7,8,9)/p-3 CPD0-1024 cpd25935 MNXM44774 bromohydrin of isopentenyl pyrophosphate bromohydrin of isopentenyl pyrophosphate C5H11BrO8P2 343 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(OP(=O)(O)[O-])OCCC(CBr)(O)C YKAYCWPQDPILSA-UHFFFAOYSA-K 340673 InChI=1S/C5H13BrO8P2/c1-5(7,4-6)2-3-13-16(11,12)14-15(8,9)10/h7H,2-4H2,1H3,(H,11,12)(H2,8,9,10)/p-3 CPD0-1025 cpd25936 MNXM7206 CPD0-1027 CPD0-1027 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[CH]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O CPD0-1027 cpd25937 MNXM89487 Glc-1-MeP Glc-1-MeP C7H14O9P 274 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OCP(=O)(O)[O-])[C@@H]([C@H]([C@@H]1O)O)O WJEZSLBGCUKRIK-ZFYZTMLRSA-M InChI=1S/C7H15O9P/c8-1-3-4(9)5(10)6(11)7(16-3)15-2-17(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-1/t3-,4-,5+,6-,7+/m1/s1 CPD0-1029 cpd25938 MNXM13753 (R)-beta-lysine (R)-beta-lysine C6H15N2O2 146 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]CCC[C@H](CC(=O)[O-])[NH3+] QKEWQOJCHPFEAF-RXMQYKEDSA-O 84138;85040 InChI=1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m1/s1 CPD0-1032 cpd25939 MNXM64047 N2-hydroxyguanosine 5'-monophosphate N2-hydroxyguanosine 5'-monophosphate C10H12N5O9P 379 ModelSEED -2 1 0 null 0 10000000 10000000 null null null ONc1[nH]c(=O)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-] SSIZKFAFDISVTQ-UUOKFMHZSA-L InChI=1S/C10H14N5O9P/c16-5-3(1-23-25(20,21)22)24-9(6(5)17)15-2-11-4-7(15)12-10(14-19)13-8(4)18/h2-3,5-6,9,16-17,19H,1H2,(H2,20,21,22)(H2,12,13,14,18)/p-2/t3-,5-,6-,9-/m1/s1 CPD0-1035 cpd25940 MNXM587944 N2-OH-GMP N2-OH-GMP C10H16N5O9P 381 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ONc1[nH]c(=O)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-] SSIZKFAFDISVTQ-LZGMGDPASA-L InChI=1S/C10H14N5O9P/c16-5-3(1-23-25(20,21)22)24-9(6(5)17)15-2-11-4-7(15)12-10(14-19)13-8(4)18/h2-3,5-6,9,16-17,19H,1H2,(H2,20,21,22)(H2,12,13,14,18)/p-2/t3-,5-,6-,9?/m1/s1 cpd25941 MNXM40137 acivicin acivicin C5H7ClN2O3 178 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]([NH3+])[CH]1CC(=NO1)Cl QAWIHIJWNYOLBE-OKKQSCSOSA-N 74545 InChI=1S/C5H7ClN2O3/c6-3-1-2(11-8-3)4(7)5(9)10/h2,4H,1,7H2,(H,9,10)/t2-,4-/m0/s1 CPD0-1036 cpd25942 MNXM35457 2-thiouridine 5'-triphosphate 2-thiouridine 5'-triphosphate C9H12N2O14P3S 500 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])O[C@H]([C@@H]1O)n1ccc(nc1=S)O KHYOUGAATNYCAZ-XVFCMESISA-J InChI=1S/C9H15N2O14P3S/c12-5-1-2-11(9(29)10-5)8-7(14)6(13)4(23-8)3-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,4,6-8,13-14H,3H2,(H,18,19)(H,20,21)(H,10,12,29)(H2,15,16,17)/p-4/t4-,6-,7-,8-/m1/s1 CPD0-1037 cpd25943 MNXM87099 thiourea dioxide thiourea dioxide CH4N2O2S 108 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]S(=O)C(=[NH2+])N FYOWZTWVYZOZSI-UHFFFAOYSA-N InChI=1S/CH4N2O2S/c2-1(3)6(4)5/h(H3,2,3)(H,4,5) CPD0-1038 cpd25944 MNXM39151 7-methylinosine 7-methylinosine C11H15N4O5 282 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c[n+](c2c1nc[nH]c2=O)C VJNXUFOTKNTNPG-IOSLPCCCSA-O HMDB03950 70971 InChI=1S/C11H14N4O5/c1-14-4-15(9-6(14)10(19)13-3-12-9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3/p+1/t5-,7-,8-,11-/m1/s1 CPD0-1040 cpd25945 MNXM724987 7-methylguanosine 7-methylguanosine C11H16N5O5 297 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c[n+](c2c1nc(N)[nH]c2=O)C SLEHROROQDYRAW-KQYNXXCUSA-N HMDB01107 19702 InChI=1S/C11H15N5O5/c1-12-11-14-8-5(9(20)15-11)13-3-16(8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15,20)/t4-,6-,7-,10-/m1/s1 cpd25946 MNXM32864 1-methylinosine 1-methylinosine C11H14N4O5 282 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncn(c2=O)C WJNGQIYEQLPJMN-IOSLPCCCSA-N HMDB02721 19065 InChI=1S/C11H14N4O5/c1-14-3-13-9-6(10(14)19)12-4-15(9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1 CPD0-1042 cpd25947 MNXM32860 1-methylguanosine 1-methylguanosine C11H15N5O5 297 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)n(c2=O)C UTAIYTHAJQNQDW-KQYNXXCUSA-N HMDB01563 19062 InChI=1S/C11H15N5O5/c1-15-9(20)5-8(14-11(15)12)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14)/t4-,6-,7-,10-/m1/s1 CPD0-1043 cpd25948 MNXM53797 formycin B formycin B C10H10N4O5 266 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1O[C@@H]([C@H]([C@H]1O)O)C1=NN=C2C1=NC=NC2=O JGLFXLGAXXEFDW-KSYZLYKTSA-N 42654 InChI=1S/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H2,11,12,13,14,18)/t3-,7-,8-,9+/m1/s1 CPD0-1045 cpd25949 MNXM20057 Glcp-alpha-octyl Glcp-alpha-octyl C14H28O6 292 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O HEGSGKPQLMEBJL-RGDJUOJXSA-N 71630 InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14+/m1/s1 CPD0-1048 cpd25950 MNXM107371 Galf-beta-1,6-Glcp-alpha-octyl Galf-beta-1,6-Glcp-alpha-octyl C20H38O11 454 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCO[C@H]1O[C@H](CO[CH]2O[CH]([C@@H]([C@H]2O)O)[C@@H](CO)O)[C@H]([C@@H]([C@H]1O)O)O LLLQOXKKJGDQQF-HEJUSVBUSA-N InChI=1S/C20H38O11/c1-2-3-4-5-6-7-8-28-19-16(26)14(24)13(23)12(30-19)10-29-20-17(27)15(25)18(31-20)11(22)9-21/h11-27H,2-10H2,1H3/t11-,12-,13-,14+,15-,16-,17-,18?,19+,20?/m1/s1 CPD0-1049 cpd25951 MNXM65379 Manp-alpha-octyl Manp-alpha-octyl C14H28O6 292 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O HEGSGKPQLMEBJL-DGTMBMJNSA-N InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13+,14+/m1/s1 CPD0-1050 cpd25952 MNXM521805 Galp-alpha-octyl Galp-alpha-octyl C14H28O6 292 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O HEGSGKPQLMEBJL-HTOAHKCRSA-N InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11+,12+,13-,14+/m1/s1 CPD0-1051 cpd25953 MNXM65374 GlcNAcp-alpha-octyl GlcNAcp-alpha-octyl C16H31NO6 333 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCO[C@H]1O[C@H](CO)[CH]([C@@H]([C@H]1NC(=O)C)O)O JXLKQDFJNOXCNT-YZDRTPDPSA-N InChI=1S/C16H31NO6/c1-3-4-5-6-7-8-9-22-16-13(17-11(2)19)15(21)14(20)12(10-18)23-16/h12-16,18,20-21H,3-10H2,1-2H3,(H,17,19)/t12-,13-,14?,15-,16+/m1/s1 CPD0-1052 cpd25954 MNXM88429 UDP-[3-F]galactofuranose UDP-[3-F]galactofuranose C15H21FN2O16P2 568 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@@H]1O[C@@H]([C@@H]([C@H]1F)O)OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-])O ZZBVKPVPFCBGHX-SIAUPFDVSA-L InChI=1S/C15H23FN2O16P2/c16-8-10(23)14(32-12(8)5(20)3-19)33-36(28,29)34-35(26,27)30-4-6-9(22)11(24)13(31-6)18-2-1-7(21)17-15(18)25/h1-2,5-6,8-14,19-20,22-24H,3-4H2,(H,26,27)(H,28,29)(H,17,21,25)/p-2/t5-,6-,8-,9-,10-,11-,12+,13-,14-/m1/s1 CPD0-1053 cpd25955 MNXM41965 AMP-PNP AMP-PNP C10H13N6O12P3 506 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(NP(=O)(O)[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N PVKSNHVPLWYQGJ-KQYNXXCUSA-K 47785 InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/p-3/t4-,6-,7-,10-/m1/s1 CPD0-1054 cpd25956 MNXM77907 ppGp ppGp C10H13N5O14P3 523 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@H](O[C@H]1n1cnc2c1nc(N)[nH]c2=O)COP(=O)(OP(=O)(O)[O-])[O-] HEYSFDAMRDTCJM-UUOKFMHZSA-I InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(28-30(18,19)20)3(27-9)1-26-32(24,25)29-31(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/p-5/t3-,5-,6-,9-/m1/s1 CPD0-1055 cpd25957 MNXM50341 diaminobiotin diaminobiotin C9H19N2O2S 218 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCCC[CH]1SC[CH]([CH]1[NH3+])[NH3+] JKNCSZDPWAVQAI-UHFFFAOYSA-O InChI=1S/C9H18N2O2S/c10-6-5-14-7(9(6)11)3-1-2-4-8(12)13/h6-7,9H,1-5,10-11H2,(H,12,13)/p+1 CPD0-1057 cpd25958 MNXM63853 N-methylvaline N-methylvaline C6H13NO2 131 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH2+][C@H](C(=O)[O-])C(C)C AKCRVYNORCOYQT-YFKPBYRVSA-N HMDB61716 44212;44105;44149;44318;64346;64348 InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)/t5-/m0/s1 CPD0-1059 cpd25959 MNXM34488 2,4,6-trimethylphenylglyoxal 2,4,6-trimethylphenylglyoxal C11H12O2 176 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CC(=O)c1c(C)cc(cc1C)C LZNXUVPRAIQAKY-UHFFFAOYSA-N InChI=1S/C11H12O2/c1-7-4-8(2)11(9(3)5-7)10(13)6-12/h4-6H,1-3H3 CPD0-1061 cpd25960 MNXM19346 MePn MePn CH4O3P 96 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(O)C YACKEPLHDIMKIO-UHFFFAOYSA-M 299045;45129;25332;45125;68684;68822 InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)/p-1 C20396 CPD0-1068 cpd25961 MNXM78261 1-propylphosphonic acid 1-propylphosphonic acid C3H8O3P 124 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(CCC)O NSETWVJZUWGCKE-UHFFFAOYSA-M InChI=1S/C3H9O3P/c1-2-3-7(4,5)6/h2-3H2,1H3,(H2,4,5,6)/p-1 CPD0-1076 cpd25962 MNXM36336 3-APPn 3-APPn C3H10NO3P 139 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]CCCP(=O)(O)[O-] GSZQTIFGANBTNF-UHFFFAOYSA-N InChI=1S/C3H10NO3P/c4-2-1-3-8(5,6)7/h1-4H2,(H2,5,6,7) CPD0-1077 cpd25963 MNXM75018 PhPn PhPn C6H6O3P 158 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(c1ccccc1)O QLZHNIAADXEJJP-UHFFFAOYSA-L InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)/p-2 CPD0-1078 cpd25964 MNXM83366 GlcNAc-1,6-anhMurNAc-L-Ala-gamma-D-Glu-DAP-D-Ala GlcNAc-1,6-anhMurNAc-L-Ala-gamma-D-Glu-DAP-D-Ala C37H57N7O20 921 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[CH]3CO[CH](O3)[C@@H]([C@H]2O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])C)CCC[C@H](C(=O)[O-])[NH3+])C)C)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C UPFMKPIBAIPLHT-XECZBHTRSA-L InChI=1S/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/p-2/t13-,14+,15+,18+,19-,20+,21+,22?,24+,25+,26+,27+,28+,29+,36?,37-/m0/s1 CPD0-1080 cpd25965 MNXM12360 N-acetyl-beta-D-glucosamine(anhydrous)-N-acetylmuramate N-acetyl-beta-D-glucosamine(anhydrous)-N-acetylmuramate C19H29N2O12 478 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H]3CO[CH](O3)[C@@H]([C@H]2O[C@@H](C(=O)[O-])C)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C MWWQKONGFKUAEK-NNRGKNABSA-M InChI=1S/C19H30N2O12/c1-6(17(27)28)30-16-12(21-8(3)24)18-29-5-10(32-18)15(16)33-19-11(20-7(2)23)14(26)13(25)9(4-22)31-19/h6,9-16,18-19,22,25-26H,4-5H2,1-3H3,(H,20,23)(H,21,24)(H,27,28)/p-1/t6-,9-,10-,11-,12-,13-,14-,15-,16-,18?,19+/m1/s1 CPD0-1081 cpd25966 MNXM527712 L-Ala-gamma-D-Glu-DAP-D-Ala L-Ala-gamma-D-Glu-DAP-D-Ala C18H30N5O9 461 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(N[C@H](C(=O)N[C@@H](C(=O)[O-])C)CCC[C@H](C(=O)[O-])[NH3+])CC[C@H](C(=O)[O-])NC(=O)[C@@H]([NH3+])C VFGFFQOPKZHQLZ-KQSJRHEJSA-M InChI=1S/C18H31N5O9/c1-8(19)14(25)23-12(18(31)32)6-7-13(24)22-11(5-3-4-10(20)17(29)30)15(26)21-9(2)16(27)28/h8-12H,3-7,19-20H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)(H,29,30)(H,31,32)/p-1/t8-,9+,10+,11+,12-/m0/s1 cpd25967 MNXM527708 L-Ala-D-Glu-meso-A2pm-D-Ala L-Ala-D-Glu-meso-A2pm-D-Ala C18H30N5O9 461 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(N[CH](C(=O)N[CH](C(=O)[O-])C)CCC[CH](C(=O)[O-])[NH3+])CC[CH](C(=O)[O-])NC(=O)[CH]([NH3+])C VFGFFQOPKZHQLZ-UHFFFAOYSA-M InChI=1S/C18H31N5O9/c1-8(19)14(25)23-12(18(31)32)6-7-13(24)22-11(5-3-4-10(20)17(29)30)15(26)21-9(2)16(27)28/h8-12H,3-7,19-20H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)(H,29,30)(H,31,32)/p-1 cpd25968 MNXM527709 L-Ala-D-Glu-meso-A2pm-D-Ala-D-Ala L-Ala-D-Glu-meso-A2pm-D-Ala-D-Ala C21H35N6O10 532 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCC[C@H](C(=O)[O-])[NH3+])CC[C@H](C(=O)[O-])NC(=O)[C@@H]([NH3+])C RALYHMDCAUUMJL-NFTYFPCCSA-M InChI=1S/C21H36N6O10/c1-9(22)16(29)27-14(21(36)37)7-8-15(28)26-13(6-4-5-12(23)20(34)35)18(31)24-10(2)17(30)25-11(3)19(32)33/h9-14H,4-8,22-23H2,1-3H3,(H,24,31)(H,25,30)(H,26,28)(H,27,29)(H,32,33)(H,34,35)(H,36,37)/p-1/t9-,10+,11+,12+,13+,14-/m0/s1 cpd25969 MNXM55236 glutaminyl-beta-ketophosphonate-adenosine glutaminyl-beta-ketophosphonate-adenosine C16H24N7O8P 473 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NC(=O)CC[CH](C(=O)CP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[NH3+] CJELOTFKVVIGSB-LTIQJOGMSA-N InChI=1S/C16H24N7O8P/c17-7(1-2-10(18)25)8(24)4-32(28,29)30-3-9-12(26)13(27)16(31-9)23-6-22-11-14(19)20-5-21-15(11)23/h5-7,9,12-13,16,26-27H,1-4,17H2,(H2,18,25)(H,28,29)(H2,19,20,21)/t7?,9-,12-,13-,16-/m1/s1 CPD0-1086 cpd25970 MNXM18914 L-idarate L-idarate C6H8O8 210 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@H]([C@H](C(=O)[O-])O)[C@@H]([C@H](C(=O)[O-])O)O DSLZVSRJTYRBFB-ORZLYADOSA-L 21332;21333;35387 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3+,4+/m0/s1 CPD0-1090 cpd25971 MNXM48534 D-idarate D-idarate C6H8O8 210 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]([C@@H](C(=O)[O-])O)[C@H]([C@@H](C(=O)[O-])O)O DSLZVSRJTYRBFB-MMPJQOAZSA-L 21040;21041;35386 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3+,4+/m1/s1 CPD0-1092 cpd25972 MNXM39438 8-OH-dATP 8-OH-dATP C10H15N5O13P3 509 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])n1c(=O)[nH]c2c1NC[NH+]=C2N JXUDYGVGIIGXJP-KVQBGUIXSA-J InChI=1S/C10H18N5O13P3/c11-8-7-9(13-3-12-8)15(10(17)14-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h4-6,12,16H,1-3,11H2,(H,14,17)(H,21,22)(H,23,24)(H2,18,19,20)/p-4/t4-,5+,6+/m0/s1 CPD0-1093 cpd25973 MNXM39437 8-OH-dADP 8-OH-dADP C10H15N5O10P2 429 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O)[O-])[O-])n1c(=O)[nH]c2c1nc[nH]c2=O PCWQUKMTMIZTQK-KVQBGUIXSA-K InChI=1S/C10H14N4O11P2/c15-4-1-6(14-8-7(13-10(14)17)9(16)12-3-11-8)24-5(4)2-23-27(21,22)25-26(18,19)20/h3-6,15H,1-2H2,(H,13,17)(H,21,22)(H,11,12,16)(H2,18,19,20)/p-3/t4-,5+,6+/m0/s1 CPD0-1094 cpd25974 MNXM491670 AThTP AThTP C22H28N9O13P3S 753 ModelSEED -2 1 0 null 0 10000000 10000000 null null null Cc1ncc(c(n1)N)C[n+]1csc(c1C)CCOP(=O)(OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[O-])[O-] InChI=1S/C22H30N9O13P3S/c1-11-15(48-10-30(11)6-13-5-25-12(2)29-19(13)23)3-4-40-45(34,35)43-47(38,39)44-46(36,37)41-7-14-17(32)18(33)22(42-14)31-9-28-16-20(24)26-8-27-21(16)31/h5,8-10,14,17-18,22,32-33H,3-4,6-7H2,1-2H3,(H6-,23,24,25,26,27,29,34,35,36,37,38,39)/CRV:30+1,39-1 cpd25975 MNXM55168 glucosamine-1,6-diphosphate glucosamine-1,6-diphosphate C6H12NO11P2 339 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@H]1[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1[NH3+])OP(=O)([O-])[O-] SHDYQZNYDQDWFM-UKFBFLRUSA-K InChI=1S/C6H15NO11P2/c7-3-5(9)4(8)2(1-16-19(10,11)12)17-6(3)18-20(13,14)15/h2-6,8-9H,1,7H2,(H2,10,11,12)(H2,13,14,15)/p-3/t2-,3-,4-,5-,6+/m1/s1 CPD0-1096 cpd25976 MNXM681153 Rieske Fe2S2 iron-sulfur cluster Rieske Fe2S2 iron-sulfur cluster null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *S[Fe]1(S*)S[Fe](S1)(N(*)*)N(*)* cpd25977 MNXM11146 colanic acid colanic acid null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 60963 CPD0-1099 cpd25978 MNXM19410 MLPS MLPS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-1101 cpd25979 MNXM36030 2,5-dihydro-1H-pyrrole-2-carboxylic acid 2,5-dihydro-1H-pyrrole-2-carboxylic acid C5H7NO2 113 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]1C=CC[NH2+]1 OMGHIGVFLOPEHJ-UHFFFAOYSA-N 86602 InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8) CPD0-1103 cpd25980 MNXM32741 1-carboxymethylpyridinium 1-carboxymethylpyridinium C7H7NO2 137 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[n+]1ccccc1 InChI=1S/C7H7NO2/c9-7(10)6-8-4-2-1-3-5-8/h1-5H,6H2/CRV:8+1,9-1 CPD0-1105 cpd25981 MNXM6189 beta-L-fucopyranose beta-L-fucopyranose C6H12O5 164 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](C)O[C@@H]([C@H]([C@@H]1O)O)O SHZGCJCMOBCMKK-KGJVWPDLSA-N HMDB59625 6787678 42589;40605;42585 InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m0/s1 C20836 CPD0-1107 cpd25982 MNXM59523 L-rhamnitol L-rhamnitol C6H14O5 166 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]([C@@H]([C@H]([C@@H](O)C)O)O)O SKCKOFZKJLZSFA-BXKVDMCESA-N 45530 InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4-,5-,6-/m0/s1 CPD0-1114 cpd25983 MNXM48619 D-sorbose-1-phosphate D-sorbose-1-phosphate C6H11O9P 260 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@@H]([C@H](C(=O)COP(=O)([O-])[O-])O)O)O ZKLLSNQJRLJIGT-PYWDMBMJSA-L 39737;38343 InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/p-2/t3-,5+,6+/m1/s1 CPD0-1116 cpd25984 MNXM507495 d-NADH d-NADH C21H26N6O15P2 666 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=CCC(=C1)C(=O)N)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2=O)[O-])[O-] WZSSWTZBXTUWHE-UHFFFAOYSA-L InChI=1S/C21H28N6O15P2/c22-17(32)9-2-1-3-26(4-9)20-15(30)13(28)10(40-20)5-38-43(34,35)42-44(36,37)39-6-11-14(29)16(31)21(41-11)27-8-25-12-18(27)23-7-24-19(12)33/h1,3-4,7-8,10-11,13-16,20-21,28-31H,2,5-6H2,(H5,22,23,24,32,33,34,35,36,37)/p-2 cpd25985 MNXM113802 ubiquinone-1 ubiquinone-1 C14H18O4 250 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC1=C(OC)C(=O)[CH](/C(=C\C=C(C)C)/C1=O)C SOECUQMRSRVZQQ-UHFFFAOYSA-N HMDB02012 46234;39438;46231 InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3 CPD0-1118 cpd25986 MNXM42781 As(III) As(III) As3O6 321 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-][As]1O[As]([O-])[OH+][As](O1)[O-] JZJVCHSLYRUQIV-UHFFFAOYSA-N InChI=1S/As3O6/c4-1-7-2(5)9-3(6)8-1/q-3 CPD0-1119 cpd25987 MNXM62105 Microcin C Microcin C C43H70N19O19PS 1219 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]CCCOP(=O)([N-]C(=O)[CH](CC(=O)[O-])NC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)NC=O)CCSC)CCCNC(=[NH2+])N)[C@H](O)C)CC(=O)N)C)OC[C@@H]1O[C@@H]([C@H]([C@H]1O)O)n1cnc2c1ncnc2N AEBMSAFPCASFSO-CRNXWWIHSA-N 82754 InChI=1S/C42H69N18O18PS/c1-19(35(69)57-24(13-28(65)66)39(73)59-79(75,76-10-5-8-43)77-15-25-31(67)32(68)41(78-25)60-17-52-30-33(45)50-16-51-34(30)60)54-38(72)23(12-26(44)63)55-27(64)14-49-40(74)29(20(2)62)58-37(71)22(6-4-9-48-42(46)47)56-36(70)21(53-18-61)7-11-80-3/h16-25,29,31-32,41,62,67-68H,4-15,43H2,1-3H3,(H17,44,45,46,47,48,49,50,51,53,54,55,56,57,58,59,61,63,64,65,66,69,70,71,72,73,74,75)/t19-,20+,21-,22-,23-,24-,25+,29-,31+,32+,41+,79?/m0/s1 CPD0-1129 cpd25988 MNXM88283 7-deazaadenosine 5'-monophosphate 7-deazaadenosine 5'-monophosphate C11H14N4O7P 346 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc2c1nc[nH+]c2N)COP(=O)([O-])[O-] OBKZXEICLJXEAO-KCGFPETGSA-M 74555 InChI=1S/C11H15N4O7P/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(17)7(16)6(22-11)3-21-23(18,19)20/h1-2,4,6-8,11,16-17H,3H2,(H2,12,13,14)(H2,18,19,20)/p-1/t6-,7-,8-,11-/m1/s1 CPD0-1138 cpd25989 MNXM166884 adenine-9-beta-D-arabinofuranoside 5'-monophosphate adenine-9-beta-D-arabinofuranoside 5'-monophosphate C10H12N5O7P 347 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)([O-])[O-] UDMBCSSLTHHNCD-UHTZMRCNSA-L InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7+,10-/m1/s1 CPD0-1139 cpd25990 MNXM36007 3,3-dimethyl-2-oxobutyric acid 5-(6-aminopurin-9-yl)-3,4-dihydroxytetrahydrofuran-2-ylmethyl ester 3,3-dimethyl-2-oxobutyric acid 5-(6-aminopurin-9-yl)-3,4-dihydroxytetrahydrofuran-2-ylmethyl ester C16H21N5O6 379 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1[CH](COC(=O)C(=O)C(C)(C)C)O[CH]([CH]1O)n1cnc2c1ncnc2N MMJBQQMRDOIWLO-UHFFFAOYSA-N InChI=1S/C16H21N5O6/c1-16(2,3)11(24)15(25)26-4-7-9(22)10(23)14(27-7)21-6-20-8-12(17)18-5-19-13(8)21/h5-7,9-10,14,22-23H,4H2,1-3H3,(H2,17,18,19) CPD0-1141 cpd25991 MNXM39266 8-azaguanine 8-azaguanine C4H4N6O 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1nc2n[nH]nc2c(=O)[nH]1 LPXQRXLUHJKZIE-UHFFFAOYSA-M 63486;40862 InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11)/p-1 CPD0-1143 cpd25992 MNXM37700 4-oxo-N-acetylneuraminate 4-oxo-N-acetylneuraminate C11H16NO9 307 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H]1OC(O)(CC(=O)[C@H]1NC(=O)C)C(=O)[O-])O)O PJXPCJRMEMWUFY-MJXNYTJMSA-M InChI=1S/C11H17NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h6-9,13,16-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-1/t6-,7-,8-,9-,11?/m1/s1 CPD0-1144 cpd25993 MNXM52795 ethyl red ethyl red C17H18N3O2 297 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCN(c1ccc(cc1)/N=N/c1ccccc1C(=O)[O-])CC HBRCDTRQDHMTDA-VHEBQXMUSA-M InChI=1S/C17H19N3O2/c1-3-20(4-2)14-11-9-13(10-12-14)18-19-16-8-6-5-7-15(16)17(21)22/h5-12H,3-4H2,1-2H3,(H,21,22)/p-1/b19-18+ CPD0-1149 cpd25994 MNXM106229 lipid A-core 1-diphosphate lipid A-core 1-diphosphate C162H293N2O92P5 3898 ModelSEED -6 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCC[C@H](CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@H]([C@H](O3)[C@@H](CO)O)O)C(=O)O)[C@H]([C@H](O2)[C@@H](CO)O)O[C@H]2O[C@H]([C@H](CO)O)[C@H]([C@@H]([C@@H]2O)O[C@H]2O[C@H]([C@H](CO[CH]3O[C@H]([C@H](CO)O)[C@H]([C@@H]([C@@H]3O)O)O)O)[C@H]([C@@H]([C@@H]2O)O[CH]2O[C@H](CO[CH]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O[CH]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[CH]2O[C@H](CO[CH]3O[C@H]([C@H](CO)O)[C@H]([C@@H]([C@@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)O)O)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])C(=O)O)O[C@H]([C@@H]1NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)OC[C@H]1O[C@H](OP(=O)(OP(=O)(O)[O-])[O-])[C@@H]([C@H]([C@@H]1O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC IZUALNRLWYNVNR-GRKFJNPXSA-C 71463;71538 InChI=1S/C162H293N2O92P5/c1-7-13-19-25-31-37-38-44-50-56-62-68-108(184)231-90(66-60-54-48-42-35-29-23-17-11-5)72-110(186)239-142-112(164-106(182)71-89(65-59-53-47-41-34-28-22-16-10-4)230-107(183)67-61-55-49-43-36-30-24-18-12-6)149(226-84-102-117(191)141(238-109(185)70-88(173)64-58-52-46-40-33-27-21-15-9-3)111(150(234-102)255-261(223,224)256-260(220,221)222)163-105(181)69-87(172)63-57-51-45-39-32-26-20-14-8-2)237-104(140(142)252-257(211,212)213)86-229-161(159(207)208)74-98(249-162(160(209)210)73-91(174)113(187)135(250-162)94(177)77-167)139(138(251-161)96(179)79-169)244-156-131(205)144(147(253-258(214,215)216)136(242-156)95(178)78-168)247-157-132(206)145(148(254-259(217,218)219)137(243-157)97(180)82-225-152-127(201)121(195)124(198)133(240-152)92(175)75-165)246-155-130(204)143(118(192)103(236-155)85-227-151-126(200)119(193)114(188)99(80-170)232-151)245-158-146(123(197)115(189)100(81-171)233-158)248-154-129(203)120(194)116(190)101(235-154)83-228-153-128(202)122(196)125(199)134(241-153)93(176)76-166/h87-104,111-158,165-180,187-206H,7-86H2,1-6H3,(H,163,181)(H,164,182)(H,207,208)(H,209,210)(H,223,224)(H2,211,212,213)(H2,214,215,216)(H2,217,218,219)(H2,220,221,222)/p-11/t87-,88-,89-,90-,91-,92+,93+,94-,95+,96-,97+,98-,99-,100-,101-,102-,103-,104-,111-,112-,113-,114+,115-,116-,117-,118-,119+,120+,121+,122+,123+,124+,125+,126-,127+,128+,129-,130-,131+,132+,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143+,144-,145-,146-,147-,148-,149-,150-,151+,152+,153+,154-,155-,156-,157-,158-,161-,162-/m1/s1 CPD0-1151 cpd25995 MNXM64072 N-pentylpantothenamide N-pentylpantothenamide C14H28N2O4 288 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCNC(=O)CCNC(=O)[C@@H](C(CO)(C)C)O HWNKKPMQPCHGBA-LBPRGKRZSA-N InChI=1S/C14H28N2O4/c1-4-5-6-8-15-11(18)7-9-16-13(20)12(19)14(2,3)10-17/h12,17,19H,4-10H2,1-3H3,(H,15,18)(H,16,20)/t12-/m0/s1 CPD0-1152 cpd25996 MNXM19807 N-heptylpantothenamide N-heptylpantothenamide C16H32N2O4 316 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCNC(=O)CCNC(=O)[CH](C(CO)(C)C)O HHAVGBXLGVYXFF-UHFFFAOYSA-N InChI=1S/C16H32N2O4/c1-4-5-6-7-8-10-17-13(20)9-11-18-15(22)14(21)16(2,3)12-19/h14,19,21H,4-12H2,1-3H3,(H,17,20)(H,18,22) CPD0-1153 cpd25997 MNXM19327 methyl-1,4-benzoquinone methyl-1,4-benzoquinone C7H6O2 122 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C=CC(=O)C(=C1)C VTWDKFNVVLAELH-UHFFFAOYSA-N InChI=1S/C7H6O2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3 CPD0-1156 cpd25998 MNXM19326 methyl-1,4-benzoquinol methyl-1,4-benzoquinol C7H10O2 126 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1C=C[CH](C(=C1)C)O LQCOHWADIZXTOZ-UHFFFAOYSA-N InChI=1S/C7H10O2/c1-5-4-6(8)2-3-7(5)9/h2-4,6-9H,1H3 CPD0-1157 cpd25999 MNXM9966 3,5-tetradecadienoyl-CoA 3,5-tetradecadienoyl-CoA C35H54N7O17P3S 973 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O QADUDNMSWUFMGZ-ROGIYNEGSA-J 71586;72001 InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-14,22-24,28-30,34,45-46H,4-10,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b12-11-,14-13+/t24-,28-,29-,30+,34-/m1/s1 CPD0-1158 cpd26000 MNXM14487 3,5-tetradecadienoate 3,5-tetradecadienoate C14H23O2 224 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\C=C\CC(=O)[O-] YRUMHTHCEZRHTN-XAZJVICWSA-M 71590;72000 InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h9-12H,2-8,13H2,1H3,(H,15,16)/p-1/b10-9-,12-11+ CPD0-1159 cpd26001 MNXM482032 3,5-cis-dodecadienoyl-CoA 3,5-cis-dodecadienoyl-CoA C33H50N7O17P3S 945 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCCCCC/C=C\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O ARQUZFJQPYWSSL-NKZMEAHYSA-J InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h9-12,20-22,26-28,32,43-44H,4-8,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b10-9-,12-11-/t22-,26-,27-,28+,32-/m1/s1 CPD0-1160 cpd26002 MNXM9898 2-trans,5-cis-tetradecadienoyl-CoA 2-trans,5-cis-tetradecadienoyl-CoA C35H54N7O17P3S 973 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O JVEFYXPCQBMMAA-ZMLWRGBOSA-J 87701;88067 InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,14-15,22-24,28-30,34,45-46H,4-10,13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b12-11-,15-14+/t24-,28-,29-,30+,34-/m1/s1 CPD0-1162 cpd26003 MNXM484242 3-hydroxy-5-cis-tetradecenoyl-CoA 3-hydroxy-5-cis-tetradecenoyl-CoA C35H56N7O18P3S 991 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\C[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O KJJPUIFALMAQPF-WUPZMBGVSA-J InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h11-12,21-24,28-30,34,43,46-47H,4-10,13-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/b12-11-/t23?,24-,28-,29-,30+,34-/m1/s1 cpd26004 MNXM73299 peptidoglycan tripeptide-Lpp crosslink peptidoglycan tripeptide-Lpp crosslink null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-1171 cpd26005 MNXM73300 peptidoglycan tripeptide-tetrapeptide crosslink peptidoglycan tripeptide-tetrapeptide crosslink null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-1172 cpd26006 MNXM507078 CPD0-1174 CPD0-1174 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCC[CH]([NH3+])*)C)C)NC(=O)C cpd26007 MNXM507079 CPD0-1175 CPD0-1175 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](*)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C cpd26008 MNXM16914 CPD0-1176 CPD0-1176 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[CH]3CO[CH](O3)[C@@H]([C@H]2O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])C)CCC[C@@H]([NH3+])*)C)C)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C CPD0-1176 cpd26009 MNXM20369 peptidoglycan D-alanyl-DAP crosslink peptidoglycan D-alanyl-DAP crosslink null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[CH](C(=O)[O-])CCC[C@@H](C(=O)N[C@@H](C(=O)[O-])C)NC(=O)[C@H](NC(=O)[C@@H]([NH2+]*)C)CCC(=O)[O-])C)CCC[CH](C(=O)[O-])[NH3+])CCC(=O)[O-])C CPD0-1181 cpd26010 MNXM165068 peptidoglycan tetrapeptide, glycan chain 1 peptidoglycan tetrapeptide, glycan chain 1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])C)CCC[CH](C(=O)[O-])[NH3+])CCC(=O)[O-])C CPD0-1182 cpd26011 MNXM9006 peptidoglycan tetrapeptide, glycan chain 2 peptidoglycan tetrapeptide, glycan chain 2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])C)CCC[CH](C(=O)[O-])[NH3+])CCC(=O)[O-])C CPD0-1183 cpd26012 MNXM20370 peptidoglycan tripeptide, glycan chain 1 peptidoglycan tripeptide, glycan chain 1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)[O-])CCC[CH](C(=O)[O-])[NH3+])CCC(=O)[O-])C CPD0-1184 cpd26013 MNXM12608 peptidoglycan DAP-DAP crosslink peptidoglycan DAP-DAP crosslink null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[CH](C(=O)[O-])CCC[C@@H](C(=O)N[C@@H](C(=O)[O-])C)NC(=O)[C@H](NC(=O)[C@@H]([NH2+]*)C)CCC(=O)[O-])CCC[CH](C(=O)[O-])[NH3+])CCC(=O)[O-])C CPD0-1185 cpd26014 MNXM11194 CPD0-1192 CPD0-1192 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](O*)[C@@H]([C@H]([C@@H]4O)O)NC(=O)C)[C@@H]([C@H]([C@@H]3O)O)NC(=O)C)[C@@H]([C@H]([C@@H]2O)O)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C 67063 CPD0-1192 cpd26015 MNXM20298 partially N-deacetylated poly-beta-1,6-N-acetyl-D-glucosamine partially N-deacetylated poly-beta-1,6-N-acetyl-D-glucosamine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](O*)[C@@H]([C@H]([C@@H]4O)O)NC(=O)C)[C@@H]([C@H]([C@@H]3O)O)NC(=O)C)[C@@H]([C@H]([C@@H]2O)O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)NC(=O)C CPD0-1193 cpd26016 MNXM37807 5'-D-arabinosyladenine triphosphate 5'-D-arabinosyladenine triphosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])O[C@@H]([C@H]1O)n1cnc2c1ncnc2N CPD0-1194 cpd26017 MNXM59479 L-mannonate L-mannonate C8H15O7 224 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@@H]([C@@H]([C@H]([C@H](C(=O)[O-])O)O)O)O RGHNJXZEOKUKBD-QMKXCQHVSA-M InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5+/m0/s1 CPD0-1197 cpd26018 MNXM35209 2-keto-3-deoxy-L-mannonate 2-keto-3-deoxy-L-mannonate C6H12O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(=O)C[C@H]([C@H](CO)O)O WPAMZTWLKIDIOP-WUJLRWPWSA-M InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/p-1/t3-,5+/m1/s1 CPD0-1200 cpd26019 MNXM722643 Xyl-alpha(1,6)-Glc Xyl-alpha(1,6)-Glc C11H20O10 312 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1CO[C@@H]([C@@H]([C@H]1O)O)OC[C@H]1O[CH](O)[C@@H]([C@H]([C@@H]1O)O)O QYNRIDLOTGRNML-DRWRGJIVSA-N InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4-,5+,6-,7+,8-,9-,10-,11-/m1/s1 cpd26020 MNXM89514 alpha-xylosyl fluoride alpha-xylosyl fluoride C5H9FO4 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1CO[CH]([CH]([CH]1O)O)F WHVNYMMWPUHYES-UHFFFAOYSA-N InChI=1S/C5H9FO4/c6-5-4(9)3(8)2(7)1-10-5/h2-5,7-9H,1H2 CPD0-1203 cpd26021 MNXM16228 base with lesion base with lesion null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-1208 cpd26022 MNXM63807 N-hydroxy-N-isopropyloxamate N-hydroxy-N-isopropyloxamate C5H8NO4 147 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(N(C(=O)C(=O)[O-])O)C QVIOSGUKMDGWNN-UHFFFAOYSA-M InChI=1S/C5H9NO4/c1-3(2)6(10)4(7)5(8)9/h3,10H,1-2H3,(H,8,9)/p-1 CPD0-1218 cpd26023 MNXM35297 2-methylphosphinoyl-2-hydroxyacetate 2-methylphosphinoyl-2-hydroxyacetate C5H10O4P 166 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(P(=O)(C)C)(O)C DHSVEJKJFFGGGI-UHFFFAOYSA-M InChI=1S/C5H11O4P/c1-5(8,4(6)7)10(2,3)9/h8H,1-3H3,(H,6,7)/p-1 CPD0-1220 cpd26024 MNXM37424 4-deoxypyridoxine 5'-phosphate 4-deoxypyridoxine 5'-phosphate C8H10NO5P 233 ModelSEED -2 1 0 null 0 10000000 10000000 null null null Cc1c(COP(=O)([O-])[O-])cnc(c1O)C RBCOYOYDYNXAFA-UHFFFAOYSA-L InChI=1S/C8H12NO5P/c1-5-7(4-14-15(11,12)13)3-9-6(2)8(5)10/h3,10H,4H2,1-2H3,(H2,11,12,13)/p-2 CPD0-1221 cpd26025 MNXM14510 3-acetyl pyridine adenine dinucleotide 3-acetyl pyridine adenine dinucleotide C22H27N6O14P2 662 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1[n+]1cccc(c1)C(=O)C)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[O-] InChI=1S/C22H28N6O14P2/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(31)18(33)22(41-13)28-9-26-14-19(23)24-8-25-20(14)28/h2-5,8-9,12-13,15-18,21-22,30-33H,6-7H2,1H3,(H3-,23,24,25,34,35,36,37)/CRV:27+1,36-1 CPD0-1222 cpd26026 MNXM79869 pyridine 3-aldehyde adenine dinucleotide pyridine 3-aldehyde adenine dinucleotide C22H25N6O15P2 676 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=CC(=O)c1ccc[n+](c1)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[O-] InChI=1S/C22H26N6O15P2/c23-19-14-20(25-8-24-19)28(9-26-14)22-18(34)16(32)13(42-22)7-40-45(37,38)43-44(35,36)39-6-12-15(31)17(33)21(41-12)27-3-1-2-10(4-27)11(30)5-29/h1-5,8-9,12-13,15-18,21-22,31-34H,6-7H2,(H3-,23,24,25,35,36,37,38)/CRV:27+1,37-1 CPD0-1223 cpd26027 MNXM59250 2-amino-4-keto-5-chloropentanoic acid 2-amino-4-keto-5-chloropentanoic acid C5H8ClNO3 165 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([NH3+])CC(=O)CCl RAAUBRQLKXXMQK-BYPYZUCNSA-N InChI=1S/C5H8ClNO3/c6-2-3(8)1-4(7)5(9)10/h4H,1-2,7H2,(H,9,10)/t4-/m0/s1 CPD0-1224 cpd26028 MNXM41665 aluminium fluoride aluminium fluoride AlF3 87 ModelSEED 0 1 0 null 0 10000000 10000000 null null null F[Al](F)F KLZUFWVZNOTSEM-UHFFFAOYSA-K 49464;30112;49463 InChI=1S/Al.3FH/h;3*1H/q+3;;;/p-3 CPD0-1229 cpd26029 MNXM43714 Beryllium difluoride Beryllium difluoride BeF2 47.009 ModelSEED 0 1 0 null 0 10000000 10000000 null null null F[Be+2]F JZKFIPKXQBZXMW-UHFFFAOYSA-L 49499 InChI=1S/Be.2FH/h;2*1H/q+2;;/p-2 CPD0-1230 cpd26030 MNXM35219 2-mercaptoglutarate 2-mercaptoglutarate C5H6O4S 164 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[CH](C(=O)[O-])S HWPIVZNZHAFMNA-UHFFFAOYSA-L InChI=1S/C5H8O4S/c6-4(7)2-1-3(10)5(8)9/h3,10H,1-2H2,(H,6,7)(H,8,9)/p-2 CPD0-1231 cpd26031 MNXM724991 N,N-dimethylacetamide N,N-dimethylacetamide C4H9NO 87 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)N(C)C FXHOOIRPVKKKFG-UHFFFAOYSA-N 84254 InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3 C20339 CPD0-1232 cpd26032 MNXM76587 piericidin A piericidin A C25H37NO4 415 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C(/[C@@H]([C@@H](/C=C(/C=C/C/C(=C/Cc1nc(OC)c(c(c1C)O)OC)/C)\C)C)O)\C BBLGCDSLCDDALX-LKGBESRRSA-N InChI=1S/C25H37NO4/c1-9-18(4)22(27)19(5)15-17(3)12-10-11-16(2)13-14-21-20(6)23(28)24(29-7)25(26-21)30-8/h9-10,12-13,15,19,22,27H,11,14H2,1-8H3,(H,26,28)/b12-10+,16-13+,17-15+,18-9+/t19-,22+/m1/s1 CPD0-1233 cpd26033 MNXM527704 L-5(1-Amino-2-methylbutyl)tetrazole L-5(1-Amino-2-methylbutyl)tetrazole C6H13N5 154 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@@H]([C@@H](c1[n-]nnn1)[NH3+])C InChI=1S/C6H12N5/c1-3-4(2)5(7)6-8-10-11-9-6/h4-5H,3,7H2,1-2H3/q-1/t4-,5-/m0/s1/CRV:10-1 cpd26034 MNXM63814 N-iodoacetylglucosamine 6-phosphate N-iodoacetylglucosamine 6-phosphate C8H14INO6 347 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ICC(=O)N[C@H]1[CH](O)O[C@@H]([C@H]([C@@H]1O)O)CO FAQNRQQRXPAZHI-ZQLGFOCFSA-N InChI=1S/C8H14INO6/c9-1-4(12)10-5-7(14)6(13)3(2-11)16-8(5)15/h3,5-8,11,13-15H,1-2H2,(H,10,12)/t3-,5-,6-,7-,8?/m1/s1 CPD0-1235 cpd26035 MNXM64056 N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoate N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoate C8H12N2O5 216 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([NH3+])CNC(=O)/C=C/C(=O)OC IXTGTEFAVXEHRV-HRJJCQLASA-N 74407 InChI=1S/C8H12N2O5/c1-15-7(12)3-2-6(11)10-4-5(9)8(13)14/h2-3,5H,4,9H2,1H3,(H,10,11)(H,13,14)/b3-2+/t5-/m0/s1 CPD0-1236 cpd26036 MNXM64057 N3-fumaramoyl-L-2,3-diaminopropanoate N3-fumaramoyl-L-2,3-diaminopropanoate C7H9N2O5 202 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(NC[C@@H](C(=O)[O-])[NH3+])/C=C/C(=O)[O-] FYPSRFSOOLJBNE-QPHDTYRISA-M 84330;85346 InChI=1S/C7H10N2O5/c8-4(7(13)14)3-9-5(10)1-2-6(11)12/h1-2,4H,3,8H2,(H,9,10)(H,11,12)(H,13,14)/p-1/b2-1+/t4-/m0/s1 C20961 CPD0-1237 cpd26037 MNXM62447 1,2-propanediamine, 3-fluoro-, (+-)- 1,2-propanediamine, 3-fluoro-, (+-)- C4H13FN2 106 ModelSEED 2 1 0 null 0 10000000 10000000 null null null FCC(C[NH3+])C[NH3+] MLGYPSMVMFEFLH-UHFFFAOYSA-P InChI=1S/C4H11FN2/c5-1-4(2-6)3-7/h4H,1-3,6-7H2/p+2 CPD0-1239 cpd26038 MNXM62446 2-fluoromethylornithine 2-fluoromethylornithine C6H14FN2O2 164 ModelSEED 1 1 0 null 0 10000000 10000000 null null null FCC(C(=O)[O-])(CCC[NH3+])[NH3+] PYSFCFGTQFSVRE-UHFFFAOYSA-O InChI=1S/C6H13FN2O2/c7-4-6(9,5(10)11)2-1-3-8/h1-4,8-9H2,(H,10,11)/p+1 CPD0-1240 cpd26039 MNXM62870 myxothiazol myxothiazol C25H33N3O3S2 487 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@H]([C@H](/C(=C\C(=O)N)/OC)C)/C=C/c1csc(n1)c1csc(n1)[CH](/C=C/C=C/C(C)C)C XKTFQMCPGMTBMD-YCSHSZEBSA-N 25461 InChI=1S/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)/b9-7+,10-8+,12-11+,22-13+/t17?,18-,21+/m1/s1 CPD0-1244 cpd26040 MNXM48358 D,L- gamma-hydroxyphosphinothricin D,L- gamma-hydroxyphosphinothricin C5H11NO5P 197 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](C[CH](P(=O)(C)[O-])O)[NH3+] ZFYMZQBTTYLNFW-UHFFFAOYSA-M InChI=1S/C5H12NO5P/c1-12(10,11)4(7)2-3(6)5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)(H,10,11)/p-1 CPD0-1245 cpd26041 MNXM48362 CHPPT CHPPT C8H15NO4P 221 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C1([NH3+])CCC[CH](C1)P(=O)(C)[O-] ZAIBDODFHKWMIG-UHFFFAOYSA-M InChI=1S/C8H16NO4P/c1-14(12,13)6-3-2-4-8(9,5-6)7(10)11/h6H,2-5,9H2,1H3,(H,10,11)(H,12,13)/p-1 CPD0-1246 cpd26042 MNXM48363 AMPPT AMPPT C6H13NO4P 195 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(CCP(=O)(C)[O-])([NH3+])C BGDOUYCSLAVFRE-UHFFFAOYSA-M InChI=1S/C6H14NO4P/c1-6(7,5(8)9)3-4-12(2,10)11/h3-4,7H2,1-2H3,(H,8,9)(H,10,11)/p-1 CPD0-1248 cpd26043 MNXM48364 D,L-gamma-methylphosphinothricin D,L-gamma-methylphosphinothricin C6H13NO4P 195 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](C[CH](P(=O)(C)[O-])C)[NH3+] LLSWVOXJHFIPIU-UHFFFAOYSA-M InChI=1S/C6H14NO4P/c1-4(12(2,10)11)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)(H,10,11)/p-1 CPD0-1249 cpd26044 MNXM37377 4-chloro-7-nitrobenzo-2-oxa-1,3-diazole 4-chloro-7-nitrobenzo-2-oxa-1,3-diazole C6H2ClN3O3 199 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=N(=O)c1ccc(c2c1non2)Cl IGHBXJSNZCFXNK-UHFFFAOYSA-N 78878 InChI=1S/C6H2ClN3O3/c7-3-1-2-4(10(11)12)6-5(3)8-13-9-6/h1-2H CPD0-1250 cpd26045 MNXM50775 7,8-dihydrohomopteroic acid 7,8-dihydrohomopteroic acid C15H15N6O3 328 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1ccc(cc1)NCCC1=Nc2c(NC1)nc([nH]c2=O)N KCMJLKPNBXLNNJ-UHFFFAOYSA-N InChI=1S/C15H16N6O3/c16-15-20-12-11(13(22)21-15)19-10(7-18-12)5-6-17-9-3-1-8(2-4-9)14(23)24/h1-4,17H,5-7H2,(H,23,24)(H4,16,18,20,21,22) cpd26046 MNXM50729 dihydro-10-thiopteroate dihydro-10-thiopteroate C14H12N5O3S 331 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1ccc(cc1)SCC1=Nc2c(NC1)nc([nH]c2=O)N DVFLJCBBQOODBA-UHFFFAOYSA-N InChI=1S/C14H13N5O3S/c15-14-18-11-10(12(20)19-14)17-8(5-16-11)6-23-9-3-1-7(2-4-9)13(21)22/h1-4H,5-6H2,(H,21,22)(H4,15,16,18,19,20) CPD0-1252 cpd26047 MNXM50778 dihydroisopteroate dihydroisopteroate C14H13N6O3 314 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1ccc(cc1)CNC1=Nc2c(NC1)nc([nH]c2=O)N HYJDIDXPICCBQN-UHFFFAOYSA-N InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)16-5-7-1-3-8(4-2-7)13(22)23/h1-4H,5-6H2,(H,16,18)(H,22,23)(H4,15,17,19,20,21) CPD0-1253 cpd26048 MNXM33064 10-methyl-5,6,7,8-tetrahydropteroylglutamate 10-methyl-5,6,7,8-tetrahydropteroylglutamate C20H23N7O6 459 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H](C(=O)[O-])NC(=O)c1ccc(cc1)N(C[CH]1CNc2c(N1)c(=O)[nH]c(n2)N)C ZHKQAQKGVKBJPP-YPMHNXCESA-M InChI=1S/C20H25N7O6/c1-27(9-11-8-22-16-15(23-11)18(31)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,11,13,23H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,22,25,26,31)/p-1/t11-,13+/m1/s1 CPD0-1255 cpd26049 MNXM2215 hydroxycobalamin hydroxycobalamin C62H89CoN13O15P 1346.367 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1O[C@H]2[CH]([CH]1OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@]1(C3=C(C4=[N]5[Co]67(n8cn2c2cc(C)c(cc82)C)(O)[N]2=C(C=C5C([C@@H]4CCC(=O)N)(C)C)[C@H]([C@](C2=C(C2=[N]7[C@]([C@H](N36)[C@@H]1CC(=O)N)(C)[C@@]([C@@H]2CCC(=O)N)(C)CC(=O)N)C)(C)CC(=O)N)CCC(=O)N)C)C)O YOZNUFWCRFCGIH-WZHZPDAFSA-L HMDB03458;HMDB06473;HMDB14345 15852;13851;22589;2794;27786;24652;5795;5803 InChI=1S/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 C00992;C08230 AQUACOBIIIALAMIN;CPD0-1256 cpd26050 MNXM724617 DL-1,3-diaminopropan-2-ol DL-1,3-diaminopropan-2-ol C3H12N2O 90 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [NH3+]CC(C[NH3+])O UYBWIEGTWASWSR-UHFFFAOYSA-P InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2/p+2 CPD0-1258 cpd26051 MNXM511538 DL-2-aminopropan-1-ol DL-2-aminopropan-1-ol C3H10NO 75 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[CH]([NH3+])CO BKMMTJMQCTUHRP-UHFFFAOYSA-O InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3/p+1 CPD0-1260 cpd26052 MNXM725758 malic acid, 2-thio- malic acid, 2-thio- C4H4O4S 150 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[CH](C(=O)[O-])S NJRXVEJTAYWCQJ-UHFFFAOYSA-L 38705;38707;38708;38709;38710;38712;38714;38715 InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-2 CPD0-1262 cpd26053 MNXM37133 4,5-dihydroxyisophthalate 4,5-dihydroxyisophthalate C8H4O6 198 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1cc(O)c(c(c1)C(=O)[O-])O FBOCZYIJDQZQFE-UHFFFAOYSA-L InChI=1S/C8H6O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)/p-2 CPD0-1263 cpd26054 MNXM58119 isophthalate isophthalate C8H4O4 166 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1cccc(c1)C(=O)[O-] QQVIHTHCMHWDBS-UHFFFAOYSA-L 30802;30803;30804 InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2 CPD0-1267 cpd26055 MNXM37360 1,3-benzenedicarboxylic acid, 4-bromo 1,3-benzenedicarboxylic acid, 4-bromo C8H9BrO4 249 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC(c1ccc(c(c1)C(O)O)Br)O ZFQIFTVNBILHJT-UHFFFAOYSA-N InChI=1S/C8H9BrO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,7-8,10-13H CPD0-1269 cpd26056 MNXM46265 chelidamate chelidamate C7H3NO5 183 ModelSEED -2 1 0 null 0 10000000 10000000 null null null Oc1cc(nc(c1)C(=O)[O-])C(=O)[O-] XTLJJHGQACAZMS-UHFFFAOYSA-L InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)/p-2 CPD0-1271 cpd26057 MNXM36110 3,5-dihydroxybenzoate 3,5-dihydroxybenzoate C7H5O4 154 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1cc(O)cc(c1)O UYEMGAFJOZZIFP-UHFFFAOYSA-M HMDB13677 39912 InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)/p-1 CPD0-1274 cpd26058 MNXM48112 1-amino-1,3-cyclohexanedicarboxylic acid 1-amino-1,3-cyclohexanedicarboxylic acid C8H12NO4 187 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]1CCC[C@](C1)([NH3+])C(=O)[O-] FOJYRYZUTAPBAJ-SVGQVSJJSA-M InChI=1S/C8H13NO4/c9-8(7(12)13)3-1-2-5(4-8)6(10)11/h5H,1-4,9H2,(H,10,11)(H,12,13)/p-1/t5-,8-/m1/s1 CPD0-1276 cpd26059 MNXM680718 polymyxin B1 polymyxin B1 C56H103N16O13 1202 ModelSEED 5 1 0 null 0 10000000 10000000 null null null [NH3+]CC[C@@H](C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC[NH3+])Cc1ccccc1)CC(C)C)CC[NH3+])[C@H](O)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)CCCC[C@@H](CC)C)CC[NH3+] WQVJHHACXVLGBL-GOVYWFKWSA-S 8309 InChI=1S/C56H98N16O13/c1-7-32(4)13-11-12-16-44(75)63-36(17-23-57)51(80)72-46(34(6)74)56(85)68-39(20-26-60)48(77)67-41-22-28-62-55(84)45(33(5)73)71-52(81)40(21-27-61)65-47(76)37(18-24-58)66-53(82)42(29-31(2)3)69-54(83)43(30-35-14-9-8-10-15-35)70-49(78)38(19-25-59)64-50(41)79/h8-10,14-15,31-34,36-43,45-46,73-74H,7,11-13,16-30,57-61H2,1-6H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)/p+5/t32-,33-,34-,36+,37+,38+,39+,40+,41+,42+,43-,45+,46+/m1/s1 CPD0-1277 cpd26060 MNXM83739 tetraacyldisaccharide-4-phosphate tetraacyldisaccharide-4-phosphate C68H127N2O20P 1324 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](O)[C@@H]([C@H]([C@@H]2O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O[C@@H]([CH]([C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)O)OP(=O)([O-])[O-])CO)O IGOWJNMPZZWOER-MIQULRCFSA-L InChI=1S/C68H129N2O20P/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(88-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)56(86-67(61)81)50-85-68-62(70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2)66(64(55(49-71)87-68)90-91(82,83)84)89-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4/h51-56,61-68,71-75,80-81H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,82,83,84)/p-2/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64?,65-,66-,67+,68-/m1/s1 CPD0-1280 cpd26061 MNXM60208 lipid IVB lipid IVB C82H152N2O24P2 1614 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)O[C@@H](CC(=O)N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)O)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])CCCCCCCCCCC AAVXLHPJFCDXQA-HWRCWJQOSA-J 87049;87244 InChI=1S/C84H160N2O24P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-74(93)104-69(58-53-48-43-38-30-25-20-15-10-5)63-73(92)86-77-81(107-75(94)61-67(89)56-51-46-41-36-28-23-18-13-8-3)79(96)71(106-84(77)110-112(100,101)102)65-103-83-78(85-72(91)60-66(88)55-50-45-40-35-27-22-17-12-7-2)82(80(70(64-87)105-83)109-111(97,98)99)108-76(95)62-68(90)57-52-47-42-37-29-24-19-14-9-4/h66-71,77-84,87-90,96H,6-65H2,1-5H3,(H,85,91)(H,86,92)(H2,97,98,99)(H2,100,101,102)/p-4/t66-,67-,68-,69-,70-,71-,77-,78-,79-,80-,81-,82-,83-,84-/m1/s1 CPD0-1281 cpd26062 MNXM80536 R. sphaeroides lipid A R. sphaeroides lipid A C74H134N2O24P2 1500 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]2O)OC(=O)C[C@@H](CCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O[C@@H]([C@H]([C@@H]1OC(=O)C[C@@H](CCCCCCC)O)OP(=O)([O-])[O-])CO)OC(=O)CCC/C=C\CCCCCCCC NKZYMQLBSMTVJR-PUGSVWMYSA-J InChI=1S/C74H138N2O24P2/c1-6-11-16-21-24-27-28-31-34-39-44-49-64(83)94-59(48-43-38-33-30-26-23-18-13-8-3)53-63(82)76-68-72(98-66(85)52-58(80)47-41-36-20-15-10-5)70(99-101(87,88)89)60(54-77)95-73(68)93-55-61-69(86)71(97-65(84)51-57(79)46-40-35-19-14-9-4)67(74(96-61)100-102(90,91)92)75-62(81)50-56(78)45-42-37-32-29-25-22-17-12-7-2/h31,34,56-61,67-74,77-80,86H,6-30,32-33,35-55H2,1-5H3,(H,75,81)(H,76,82)(H2,87,88,89)(H2,90,91,92)/p-4/b34-31-/t56-,57-,58-,59-,60-,61-,67-,68-,69-,70-,71-,72-,73-,74-/m1/s1 CPD0-1284 cpd26063 MNXM59524 L-rhamnitol-1-phosphate L-rhamnitol-1-phosphate C6H13O8P 246 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@H]([C@@H]([C@H]([C@@H](O)C)O)O)COP(=O)([O-])[O-] ZCDHQTZAGLCRPK-BXKVDMCESA-L InChI=1S/C6H15O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3-10H,2H2,1H3,(H2,11,12,13)/p-2/t3-,4-,5-,6-/m0/s1 CPD0-1286 cpd26064 MNXM39408 8-hydroxyquinoline-5-sulfonic acid 8-hydroxyquinoline-5-sulfonic acid C9H6NO4S 225 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Oc1ccc(c2c1nccc2)S(=O)(=O)[O-] InChI=1S/C9H7NO4S/c11-7-3-4-8(15(12,13)14)6-2-1-5-10-9(6)7/h1-5,11H,(H,12,13,14)/CRV:15.6 CPD0-1288 cpd26065 MNXM58151 beta-D-galactopyranoside, 1-methylethyl beta-D-galactopyranoside, 1-methylethyl C9H18O6 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC(C)C)[C@@H]([C@H]([C@H]1O)O)O UOEFDXYUEPHESS-QMGXLNLGSA-N InChI=1S/C9H18O6/c1-4(2)14-9-8(13)7(12)6(11)5(3-10)15-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9-/m1/s1 CPD0-1293 cpd26066 MNXM30408 (1/2,5,6)-2-(3-azibutylthio)-5,6-epoxy-3-cyclohexen-1-ol (1/2,5,6)-2-(3-azibutylthio)-5,6-epoxy-3-cyclohexen-1-ol C10H14N2O2S 226 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1[CH](SCCC2(C)N=N2)C=C[CH]2[CH]1O2 YQXRPUYJCCCKEH-UHFFFAOYSA-N InChI=1S/C10H14N2O2S/c1-10(11-12-10)4-5-15-7-3-2-6-9(14-6)8(7)13/h2-3,6-9,13H,4-5H2,1H3 CPD0-1294 cpd26067 MNXM32781 1-ethyl-3-(3-dimethylaminopropyl)-carbodiimide 1-ethyl-3-(3-dimethylaminopropyl)-carbodiimide C8H18N3 155 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCN=C=NCCC[NH+](C)C LMDZBCPBFSXMTL-UHFFFAOYSA-O InChI=1S/C8H17N3/c1-4-9-8-10-6-5-7-11(2)3/h4-7H2,1-3H3/p+1 CPD0-1296 cpd26068 MNXM34992 2-deoxy-2-fluoro-beta-D-galactopyranosyl fluoride 2-deoxy-2-fluoro-beta-D-galactopyranosyl fluoride C6H11FO5 182 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O)F ZCXUVYAZINUVJD-VFUOTHLCSA-N 49145;39818;49144 InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 CPD0-1297 cpd26069 MNXM34882 2-aminogalactopyranose 2-aminogalactopyranose C6H14NO5 179 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H]([NH3+])[C@@H]([C@H]([C@H]1O)O)O WCWOEQFAYSXBRK-FPRJBGLDSA-O InChI=1S/C6H13NO5/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1,7H2/p+1/t2-,3+,4+,5-,6-/m1/s1 CPD0-1299 cpd26070 MNXM48444 1,5-anhydro-2-deoxy-D-lyxo-hex-1-enitol 1,5-anhydro-2-deoxy-D-lyxo-hex-1-enitol C6H10O4 146 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1OC=C[C@H]([C@H]1O)O YVECGMZCTULTIS-HSUXUTPPSA-N 63139 InChI=1S/C6H10O4/c7-3-5-6(9)4(8)1-2-10-5/h1-2,4-9H,3H2/t4-,5-,6-/m1/s1 CPD0-1300 cpd26071 MNXM74972 phenyl-1-thio-beta-D-galactopyranoside phenyl-1-thio-beta-D-galactopyranoside C12H16O5S 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]1O[CH](Sc2ccccc2)[CH]([CH]([CH]1O)O)O OVLYAISOYPJBLU-UHFFFAOYSA-N InChI=1S/C12H16O5S/c13-6-8-9(14)10(15)11(16)12(17-8)18-7-4-2-1-3-5-7/h1-5,8-16H,6H2 CPD0-1302 cpd26072 MNXM65182 o-nitrophenol beta-thiogalactoside o-nitrophenol beta-thiogalactoside C12H15NO7S 317 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](Sc2ccccc2N(=O)=O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C12H15NO7S/c14-5-7-9(15)10(16)11(17)12(20-7)21-8-4-2-1-3-6(8)13(18)19/h1-4,7,9-12,14-17H,5H2/t7-,9+,10+,11-,12-/m1/s1/CRV:13.5 CPD0-1303 cpd26073 MNXM89522 beta-D-galactopyranosyl trimethylammonium bromide beta-D-galactopyranosyl trimethylammonium bromide C9H20NO5 222 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)[N+](C)(C)C InChI=1S/C9H20NO5/c1-10(2,3)9-8(14)7(13)6(12)5(4-11)15-9/h5-9,11-14H,4H2,1-3H3/q+1/t5-,6+,7+,8-,9-/m1/s1/CRV:10+1 CPD0-1304 cpd26074 MNXM47578 conduritol C cis-epoxide conduritol C cis-epoxide C6H10O5 162 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1[CH](O)[C@@H](O)[CH]2[CH]([CH]1O)O2 ZHMWOVGZCINIHW-DZBLYZJGSA-N InChI=1S/C6H10O5/c7-1-2(8)4(10)6-5(11-6)3(1)9/h1-10H/t1?,2?,3-,4?,5?,6?/m1/s1 CPD0-1305 cpd26075 MNXM36391 2,3-decadienoyl-N-acetylcysteamine 2,3-decadienoyl-N-acetylcysteamine C14H23NO2S 269 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCC#CCC(=O)N(C(=O)C)CCS CURZPLQTHZPEBP-UHFFFAOYSA-N InChI=1S/C14H23NO2S/c1-3-4-5-6-7-8-9-10-14(17)15(11-12-18)13(2)16/h18H,3-7,10-12H2,1-2H3 CPD0-1306 cpd26076 MNXM36620 2-acetylpropane 2-acetylpropane C5H10O 86 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)C(C)C SYBYTAAJFKOIEJ-UHFFFAOYSA-N InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3 CPD0-1307 cpd26077 MNXM172491 (4-sulfophenyl)mercury (4-sulfophenyl)mercury C6H4HgO3S 358 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [Hg]c1ccc(cc1)S(=O)(=O)[O-] InChI=1S/C6H5O3S.Hg/c7-10(8,9)6-4-2-1-3-5-6;/h2-5H,(H,7,8,9);/CRV:1.3,10.6; cpd26078 MNXM480326 2-keto-4-hydroxybutyrate 2-keto-4-hydroxybutyrate C4H5O4 118 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(=O)CCO PUWWONYMIXRVQF-UHFFFAOYSA-M HMDB31204 InChI=1S/C4H6O4/c5-2-1-3(6)4(7)8/h5H,1-2H2,(H,7,8)/p-1 CPD0-1310 cpd26079 MNXM38121 5-fluoropyrimidin-2-one-ribonucleoside 5-fluoropyrimidin-2-one-ribonucleoside C9H11FN2O5 246 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(F)cnc1=O BISROEGZKWHITE-WCTZXXKLSA-N InChI=1S/C9H11FN2O5/c10-4-1-11-9(16)12(2-4)8-7(15)6(14)5(3-13)17-8/h1-2,5-8,13-15H,3H2/t5-,6-,7-,8-/m1/s1 CPD0-1311 cpd26080 MNXM725863 pyrimidin-2-one-ribonucleoside pyrimidin-2-one-ribonucleoside C9H12N2O5 228 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cccnc1=O RPQZTTQVRYEKCR-WCTZXXKLSA-N 46938 InChI=1S/C9H12N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1-3,5-8,12-14H,4H2/t5-,6-,7-,8-/m1/s1 CPD0-1312 cpd26081 MNXM88576 uridine-5'-diphosphate bromoacetol uridine-5'-diphosphate bromoacetol C12H15BrN2O13P2 539 ModelSEED -2 1 0 null 0 10000000 10000000 null null null BrCC(=O)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-] KUNNVLZBOWEQIC-QCNRFFRDSA-L InChI=1S/C12H17BrN2O13P2/c13-3-6(16)4-25-29(21,22)28-30(23,24)26-5-7-9(18)10(19)11(27-7)15-2-1-8(17)14-12(15)20/h1-2,7,9-11,18-19H,3-5H2,(H,21,22)(H,23,24)(H,14,17,20)/p-2/t7-,9-,10-,11-/m1/s1 CPD0-1314 cpd26082 MNXM88577 uridine-5'-diphosphate chloroacetol uridine-5'-diphosphate chloroacetol C12H15ClN2O13P2 494 ModelSEED -2 1 0 null 0 10000000 10000000 null null null ClCC(=O)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-] RTOKQNPULGAVTE-QCNRFFRDSA-L InChI=1S/C12H17ClN2O13P2/c13-3-6(16)4-25-29(21,22)28-30(23,24)26-5-7-9(18)10(19)11(27-7)15-2-1-8(17)14-12(15)20/h1-2,7,9-11,18-19H,3-5H2,(H,21,22)(H,23,24)(H,14,17,20)/p-2/t7-,9-,10-,11-/m1/s1 CPD0-1315 cpd26083 MNXM38117 5-fluoro-xylulose 5-fluoro-xylulose C5H9FO4 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null FC[C@H]([C@@H](C(=O)CO)O)O DZPAPJMTQBXJAM-WUJLRWPWSA-N InChI=1S/C5H9FO4/c6-1-3(8)5(10)4(9)2-7/h3,5,7-8,10H,1-2H2/t3-,5+/m1/s1 CPD0-1316 cpd26084 MNXM491486 an unknown C3 fragment an unknown C3 fragment null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd26085 MNXM37810 5'-deoxyuridine 5'-deoxyuridine C9H12N2O5 228 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O WUBAOANSQGKRHF-XVFCMESISA-N InChI=1S/C9H12N2O5/c1-4-6(13)7(14)8(16-4)11-3-2-5(12)10-9(11)15/h2-4,6-8,13-14H,1H3,(H,10,12,15)/t4-,6-,7-,8-/m1/s1 CPD0-1319 cpd26086 MNXM37798 5'-azido-5-deoxyuridine 5'-azido-5-deoxyuridine C9H11N5O5 269 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [N-]=[N+]=NC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O InChI=1S/C9H11N5O5/c10-13-11-3-4-6(16)7(17)8(19-4)14-2-1-5(15)12-9(14)18/h1-2,4,6-8,16-17H,3H2,(H,12,15,18)/t4-,6-,7-,8-/m1/s1/CRV:13.5 CPD0-1320 cpd26087 MNXM37819 5'-iodo-5'-deoxyuridine 5'-iodo-5'-deoxyuridine C9H11IN2O5 354 ModelSEED 0 1 0 null 0 10000000 10000000 null null null IC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O NEMNIUYGXIQPPK-XVFCMESISA-M InChI=1S/C9H11IN2O5/c10-3-4-6(14)7(15)8(17-4)12-2-1-5(13)11-9(12)16/h1-2,4,6-8,14-15H,3H2,(H,11,13,16)/p-1/t4-,6-,7-,8-/m1/s1 CPD0-1321 cpd26088 MNXM37796 5'-amino-5'-deoxyuridine 5'-amino-5'-deoxyuridine C9H14N3O5 243 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O DJYTWLADTBMTBF-XVFCMESISA-O InChI=1S/C9H13N3O5/c10-3-4-6(14)7(15)8(17-4)12-2-1-5(13)11-9(12)16/h1-2,4,6-8,14-15H,3,10H2,(H,11,13,16)/p+1/t4-,6-,7-,8-/m1/s1 CPD0-1322 cpd26089 MNXM66270 P1-uridyl-P2-phenyl diphosphate P1-uridyl-P2-phenyl diphosphate C15H16N2O12P2 480 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(Oc2ccccc2)[O-])[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O ZHUWBKDWWGKIEN-FMKGYKFTSA-L InChI=1S/C15H18N2O12P2/c18-11-6-7-17(15(21)16-11)14-13(20)12(19)10(27-14)8-26-30(22,23)29-31(24,25)28-9-4-2-1-3-5-9/h1-7,10,12-14,19-20H,8H2,(H,22,23)(H,24,25)(H,16,18,21)/p-2/t10-,12-,13-,14-/m1/s1 CPD0-1324 cpd26090 MNXM66269 P1-uridyl-P2-methyl diphosphate P1-uridyl-P2-methyl diphosphate C10H14N2O12P2 418 ModelSEED -2 1 0 null 0 10000000 10000000 null null null COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-] QEXWQSCECHIMQL-ZOQUXTDFSA-L InChI=1S/C10H16N2O12P2/c1-21-25(17,18)24-26(19,20)22-4-5-7(14)8(15)9(23-5)12-3-2-6(13)11-10(12)16/h2-3,5,7-9,14-15H,4H2,1H3,(H,17,18)(H,19,20)(H,11,13,16)/p-2/t5-,7-,8-,9-/m1/s1 CPD0-1325 cpd26091 MNXM66184 p-(bromoacetamido)phenyl uridyl pyrophosphate p-(bromoacetamido)phenyl uridyl pyrophosphate C17H18BrN3O13P2 616 ModelSEED -2 1 0 null 0 10000000 10000000 null null null BrCC(=O)Nc1ccc(cc1)OP(=O)(OP(=O)(OC[CH]1O[CH]([CH]([CH]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-] RQKFRKXXIQLRRR-UHFFFAOYSA-L InChI=1S/C17H20BrN3O13P2/c18-7-13(23)19-9-1-3-10(4-2-9)33-36(29,30)34-35(27,28)31-8-11-14(24)15(25)16(32-11)21-6-5-12(22)20-17(21)26/h1-6,11,14-16,24-25H,7-8H2,(H,19,23)(H,27,28)(H,29,30)(H,20,22,26)/p-2 CPD0-1326 cpd26092 MNXM63567 MurNAc(alpha-methyl)-L-Ala-D-Glu MurNAc(alpha-methyl)-L-Ala-D-Glu C20H31N3O12 507 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OC)[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)[O-])C)C)NC(=O)C BIKQFKLJXJNHSA-WBSVRSHBSA-L InChI=1S/C20H33N3O12/c1-8(17(29)23-11(19(31)32)5-6-13(26)27)21-18(30)9(2)34-16-14(22-10(3)25)20(33-4)35-12(7-24)15(16)28/h8-9,11-12,14-16,20,24,28H,5-7H2,1-4H3,(H,21,30)(H,22,25)(H,23,29)(H,26,27)(H,31,32)/p-2/t8-,9+,11+,12+,14+,15+,16+,20-/m0/s1 CPD0-1328 cpd26093 MNXM570943 MurNAc(beta-methyl)-L-Ala-D-Glu MurNAc(beta-methyl)-L-Ala-D-Glu C20H31N3O12 507 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC)[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)[O-])C)C)NC(=O)C BIKQFKLJXJNHSA-UJDKVMQCSA-L InChI=1S/C20H33N3O12/c1-8(17(29)23-11(19(31)32)5-6-13(26)27)21-18(30)9(2)34-16-14(22-10(3)25)20(33-4)35-12(7-24)15(16)28/h8-9,11-12,14-16,20,24,28H,5-7H2,1-4H3,(H,21,30)(H,22,25)(H,23,29)(H,26,27)(H,31,32)/p-2/t8-,9?,11+,12+,14+,15+,16+,20+/m0/s1 cpd26094 MNXM32988 1-phospho-N-acetylmuramoyl-L-alanyl-D-glutamate 1-phospho-N-acetylmuramoyl-L-alanyl-D-glutamate C19H28N3O15P 573 ModelSEED -4 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)N[CH](C(=O)N[C@@H](C(=O)[O-])CCC(=O)[O-])C)C)NC(=O)C SDYMUBKMNQXUQU-GUFXYIAMSA-J InChI=1S/C19H32N3O15P/c1-7(16(28)22-10(18(30)31)4-5-12(25)26)20-17(29)8(2)35-15-13(21-9(3)24)19(37-38(32,33)34)36-11(6-23)14(15)27/h7-8,10-11,13-15,19,23,27H,4-6H2,1-3H3,(H,20,29)(H,21,24)(H,22,28)(H,25,26)(H,30,31)(H2,32,33,34)/p-4/t7?,8?,10-,11-,13-,14-,15-,19-/m1/s1 CPD0-1330 cpd26095 MNXM48836 DDP-N-acetylmuramoyl-L-alanyl-D-glutamate DDP-N-acetylmuramoyl-L-alanyl-D-glutamate C28H41N5O23P2 881 ModelSEED -4 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OP(=O)(OP(=O)(OC[C@H]2O[CH]([C@H]([CH]2O)O)N2CCC(=O)NC2=O)[O-])[O-])[CH]([C@H]([CH]1O)O[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)[O-])C)C)NC(=O)C IJISLPJICCLYTM-OXCXEUTISA-I InChI=1S/C28H45N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h10-11,13-15,18-22,25,27,34,39-41H,4-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/p-5/t10-,11+,13+,14+,15+,18?,19?,20?,21-,22+,25?,27-/m0/s1 CPD0-1331 cpd26096 MNXM507569 DDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanediote DDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanediote null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd26097 MNXM89520 beta-cyano-L-alanine beta-cyano-L-alanine C3H3N2O2 100 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](C#N)N RQMFZXWHCJWDQQ-REOHCLBHSA-M InChI=1S/C3H4N2O2/c4-1-2(5)3(6)7/h2H,5H2,(H,6,7)/p-1/t2-/m0/s1 CPD0-1336 cpd26098 MNXM50736 dihydro-UDP-MurNAc dihydro-UDP-MurNAc C20H30N3O19P2 681 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)N2CCC(=O)NC2=O)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)[O-])C)NC(=O)C XWNXAZKOWITICB-MQTLHLSBSA-J InChI=1S/C20H33N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h7,9-10,12-17,19,24,27-29H,3-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-4/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1 cpd26099 MNXM491835 beta-anomer of UDP-N-acetylmuramate beta-anomer of UDP-N-acetylmuramate C20H28N3O19P2 679 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)[O-])C)NC(=O)C NQBRVZNDBBMBLJ-MLXXTTANSA-K InChI=1S/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-3/t7?,9-,10?,12?,13-,14?,15?,16-,17?,19+/m1/s1 cpd26100 MNXM38180 5-mercaptodeoxyuridine 5-mercaptodeoxyuridine C9H11N2O5S 260 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](C[C@@H]1O)n1cc([S-])c(=O)nc1O NYTIUBZWEKOZRY-HBPOCXIASA-M InChI=1S/C9H12N2O5S/c12-3-5-4(13)1-7(16-5)11-2-6(17)8(14)10-9(11)15/h2,4-5,7,12-13,17H,1,3H2,(H,10,14,15)/p-1/t4-,5+,7+/m0/s1 CPD0-1342 cpd26101 MNXM38048 5-bromo-dCTP 5-bromo-dCTP C9H12BrN3O13P3 546 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[CH]1C[C@@H](O[CH]1COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])n1cc(Br)c(nc1=O)N UYPHYZSNRPGPAN-KPGICGJXSA-J InChI=1S/C9H15BrN3O13P3/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,14H,1,3H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/p-4/t5?,6?,7-/m1/s1 CPD0-1343 cpd26102 MNXM38166 5-iodo-dCTP 5-iodo-dCTP C9H12IN3O13P3 593 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])n1cc(I)c(nc1=O)N OOMLBPVHGFQCCL-RRKCRQDMSA-J 6786348 86351 InChI=1S/C9H15IN3O13P3/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,14H,1,3H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/p-4/t5-,6+,7+/m0/s1 CPD0-1344 cpd26103 MNXM56896 hydroxymethyl-dCDP hydroxymethyl-dCDP C10H14N2O12P2 418 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OCc1cn([C@H]2C[C@@H]([C@H](O2)COP(=O)(OP(=O)(O)[O-])[O-])O)c(=O)nc1N RQKDPSTWKKMBPM-XLPZGREQSA-K 835 InChI=1S/C10H17N3O11P2/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(23-8)4-22-26(20,21)24-25(17,18)19/h2,6-8,14-15H,1,3-4H2,(H,20,21)(H2,11,12,16)(H2,17,18,19)/p-3/t6-,7+,8+/m0/s1 C11038 CPD0-1345 cpd26104 MNXM56897 hydroxymethyl-dCTP hydroxymethyl-dCTP C10H14N2O15P3 498 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OCc1cn([C@@H]2C[C@@H]([C@@H](O2)COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])O)c(=O)[nH]c1=O RLHFVRMIEVOHOR-FXQIFTODSA-J InChI=1S/C10H17N2O15P3/c13-3-5-2-12(10(16)11-9(5)15)8-1-6(14)7(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,6-8,13-14H,1,3-4H2,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/p-4/t6-,7-,8-/m0/s1 CPD0-1346 cpd26105 MNXM59556 L-threonine amide L-threonine amide C4H11N2O2 118 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[C@H]([C@H]([NH3+])C(=O)N)O 21404 CPD0-1351 cpd26106 MNXM725830 TTTPP TTTPP C12H16N4O7P2S2 456 ModelSEED -2 1 0 null 0 10000000 10000000 null null null Cc1ncc(c(n1)N)Cn1c(=S)sc(c1C)CCOP(=O)(OP(=O)(O)[O-])[O-] HUXCHYHJSNHENY-UHFFFAOYSA-M InChI=1S/C12H17N4O7P2S2/c1-7-10(3-4-22-25(20,21)23-24(17,18)19)27-12(26)16(7)6-9-5-14-8(2)15-11(9)13/h5H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/q-1/p-1 cpd26107 MNXM36454 fluoropyruvate fluoropyruvate C3H2FO3 106 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(=O)CF CXABZTLXNODUTD-UHFFFAOYSA-M 55521;55522 InChI=1S/C3H3FO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)/p-1 CPD0-1353 cpd26108 MNXM83904 tetrahydro-TPP tetrahydro-TPP C12H20N4O7P2S 428 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C[CH]1[CH](CCOP(=O)(OP(=O)(O)[O-])[O-])SCN1Cc1cnc(nc1N)C QBNDOQKNLPSBQO-UHFFFAOYSA-M InChI=1S/C12H21N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,8,11H,3-4,6-7H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/q-1/p-1 cpd26109 MNXM31832 (S)-farnesyl thiopyrophosphate (S)-farnesyl thiopyrophosphate C15H26O6P2S 398 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C/C(=C\CSP(=O)(OP(=O)(O)[O-])[O-])/CC/C=C(/CCC=C(C)C)\C MYMLCRQRXFRQGP-YFVJMOTDSA-K InChI=1S/C15H28O6P2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-23(19,20)21-22(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9+,15-11+ CPD0-1356 cpd26110 MNXM35196 2-iodo-L-isoleucine-NHSO2-AMP 2-iodo-L-isoleucine-NHSO2-AMP C16H22IN6O10PS 650 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CC[C@@H]([CH](C(=O)[N-]S(=O)(=O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])I)C InChI=1S/C16H24IN6O10PS/c1-3-7(2)9(17)15(26)22-35(29,30)33-34(27,28)31-4-8-11(24)12(25)16(32-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-9,11-12,16,24-25H,3-4H2,1-2H3,(H4,18,19,20,22,26,27,28)/t7-,8+,9?,11+,12+,16+/m0/s1/CRV:35.6 CPD0-1357 cpd26111 MNXM37202 4-(4-hydroxyphenoxy)-3,5-diiodophenyl acetate 4-(4-hydroxyphenoxy)-3,5-diiodophenyl acetate C14H9I2O4 496 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)Cc1cc(I)c(c(c1)I)Oc1ccc(cc1)O KKJBNMLZBHFYAE-UHFFFAOYSA-M InChI=1S/C14H10I2O4/c15-11-5-8(7-13(18)19)6-12(16)14(11)20-10-3-1-9(17)2-4-10/h1-6,17H,7H2,(H,18,19)/p-1 CPD0-1360 cpd26112 MNXM179338 1,5-IAEDANS 1,5-IAEDANS C14H14IN2O4S 434 ModelSEED -1 1 0 null 0 10000000 10000000 null null null ICC(=O)NCCNc1cccc2c1cccc2S(=O)(=O)[O-] InChI=1S/C14H15IN2O4S/c15-9-14(18)17-8-7-16-12-5-1-4-11-10(12)3-2-6-13(11)22(19,20)21/h1-6,16H,7-9H2,(H,17,18)(H,19,20,21)/CRV:22.6 cpd26113 MNXM36794 3-pyridinecarboxaldehyde adenine dinucleotide 3-pyridinecarboxaldehyde adenine dinucleotide C21H25N6O14P2 648 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=CC1=CN(C=CC1)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[O-] InChI=1S/C21H26N6O14P2/c22-18-13-19(24-8-23-18)27(9-25-13)21-17(32)15(30)12(40-21)7-38-43(35,36)41-42(33,34)37-6-11-14(29)16(31)20(39-11)26-3-1-2-10(4-26)5-28/h1-5,8-9,11-12,14-17,20-21,29-32H,6-7H2,(H3-,22,23,24,33,34,35,36)/CRV:26+1,35-1 CPD0-1364 cpd26114 MNXM480569 2-methyl-3-(3-methyl-2-butenyl)naphthoquinone 2-methyl-3-(3-methyl-2-butenyl)naphthoquinone C16H16O2 240 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=C/C=C/1\[CH](C)C(=O)c2c(C1=O)cccc2)C ABSPRNADVQNDOU-UHFFFAOYSA-N InChI=1S/C16H16O2/c1-10(2)8-9-12-11(3)15(17)13-6-4-5-7-14(13)16(12)18/h4-8H,9H2,1-3H3 CPD0-1367 cpd26115 MNXM89477 alpha-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate alpha-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate C7H10O9P 272 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@@H]1C[C@H](O[C@@H]([C@H]1O)COP(=O)([O-])[O-])C(=O)[O-] ICIUJGMQSZZMJS-MOJAZDJTSA-K InChI=1S/C7H13O9P/c8-3-1-4(7(10)11)16-5(6(3)9)2-15-17(12,13)14/h3-6,8-9H,1-2H2,(H,10,11)(H2,12,13,14)/p-3/t3-,4+,5-,6+/m1/s1 CPD0-1370 cpd26116 MNXM89478 alpha-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphonate alpha-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphonate C7H14O8P 258 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC([C@@H]1C[C@@H](O)[C@@H]([C@H](O1)CP(=O)(O)[O-])O)O RFDYJBWISAWOLP-MOJAZDJTSA-M InChI=1S/C7H15O8P/c8-3-1-4(7(10)11)15-5(6(3)9)2-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-1/t3-,4+,5-,6+/m1/s1 CPD0-1372 cpd26117 MNXM89516 beta-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate beta-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate C7H10O9P 272 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@@H]1C[C@@H](O[C@@H]([C@H]1O)COP(=O)([O-])[O-])C(=O)[O-] ICIUJGMQSZZMJS-KAZBKCHUSA-K InChI=1S/C7H13O9P/c8-3-1-4(7(10)11)16-5(6(3)9)2-15-17(12,13)14/h3-6,8-9H,1-2H2,(H,10,11)(H2,12,13,14)/p-3/t3-,4-,5-,6+/m1/s1 CPD0-1373 cpd26118 MNXM48684 DAHP-o-methyl glycoside DAHP-o-methyl glycoside null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-1374 cpd26119 MNXM81267 S-adenosyl-1,8-diamino-3-thiooctane S-adenosyl-1,8-diamino-3-thiooctane C18H33N7O3S 425 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [NH3+]CCCCC[CH](SC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[NH3+] YETXSQDQSWLLJR-JJPFLPBXSA-P InChI=1S/C18H31N7O3S/c19-6-3-1-2-4-11(5-7-20)29-8-12-14(26)15(27)18(28-12)25-10-24-13-16(21)22-9-23-17(13)25/h9-12,14-15,18,26-27H,1-8,19-20H2,(H2,21,22,23)/p+2/t11?,12-,14-,15-,18-/m1/s1 CPD0-1375 cpd26120 MNXM59537 serinamide serinamide C3H9N2O2 104 ModelSEED 1 1 0 null 0 10000000 10000000 null null null NC(=O)[CH]([NH3+])CO 21389 CPD0-1377 cpd26121 MNXM81896 serine hydroxamate serine hydroxamate C3H9N2O3 120 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[CH](C(=O)NO)[NH3+] LELJBJGDDGUFRP-UHFFFAOYSA-O 75494 InChI=1S/C3H8N2O3/c4-2(1-6)3(7)5-8/h2,6,8H,1,4H2,(H,5,7)/p+1 CPD0-1378 cpd26122 MNXM81897 serine methyl ester serine methyl ester C4H9NO3 119 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[CH](CO)N ANSUDRATXSJBLY-UHFFFAOYSA-N InChI=1S/C4H9NO3/c1-8-4(7)3(5)2-6/h3,6H,2,5H2,1H3 CPD0-1379 cpd26123 MNXM63667 N-(Phenylmethyl)glycine N-(Phenylmethyl)glycine C9H11NO2 165 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[NH2+]Cc1ccccc1 KGSVNOLLROCJQM-UHFFFAOYSA-N InChI=1S/C9H11NO2/c11-9(12)7-10-6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12) CPD0-1380 cpd26124 MNXM12614 perchlorate perchlorate ClO4 100 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-][Cl](=O)(=O)=O VLTRZXGMWDSKGL-UHFFFAOYSA-M 29221;49706;29220;49705 InChI=1S/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1 CPD0-1385 cpd26125 MNXM527744 L-cysteine, S-carbamate (ester) L-cysteine, S-carbamate (ester) C4H8N2O3S 164 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([NH3+])CC(=O)NS XIQSDJATPSOWKM-REOHCLBHSA-M InChI=1S/C4H8N2O3S/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1 cpd26126 MNXM35058 2-fluoro-2'-deoxycytidine-5'-triphosphate 2-fluoro-2'-deoxycytidine-5'-triphosphate C9H12FN3O13P3 485 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])O[C@H]([CH]1F)n1ccc(nc1=O)N YKEIUAOIVAXJRI-RNMRRNDGSA-J InChI=1S/C9H15FN3O13P3/c10-6-7(14)4(24-8(6)13-2-1-5(11)12-9(13)15)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,14H,3H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/p-4/t4-,6?,7-,8-/m1/s1 CPD0-1388 cpd26127 MNXM34199 2'-chloro-2'-deoxycytidine-5'-triphosphate 2'-chloro-2'-deoxycytidine-5'-triphosphate C9H12ClN3O13P3 501 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])O[C@H]([CH]1Cl)n1ccc(nc1=O)N ZKKUGXSIMCFICF-RNMRRNDGSA-J InChI=1S/C9H15ClN3O13P3/c10-6-7(14)4(24-8(6)13-2-1-5(11)12-9(13)15)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,14H,3H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/p-4/t4-,6?,7-,8-/m1/s1 CPD0-1390 cpd26128 MNXM468481 2'-azido-2'-deoxycytidine-5'-triphosphate 2'-azido-2'-deoxycytidine-5'-triphosphate C9H12N6O13P3 508 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [N-]=[N+]=N[CH]1[C@H](O)[C@H](O[C@H]1n1ccc(nc1=O)N)COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-] InChI=1S/C9H15N6O13P3/c10-5-1-2-15(9(17)12-5)8-6(13-14-11)7(16)4(26-8)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,4,6-8,16H,3H2,(H,21,22)(H,23,24)(H2,10,12,17)(H2,18,19,20)/t4-,6?,7-,8-/m1/s1/CRV:14.5 cpd26129 MNXM34193 2'-azido-2'-deoxyuridine-5'-diphosphate 2'-azido-2'-deoxyuridine-5'-diphosphate C9H11N5O11P2 429 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [N-]=[N+]=N[CH]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(OP(=O)(O)[O-])[O-] InChI=1S/C9H13N5O11P2/c10-13-12-6-7(16)4(3-23-27(21,22)25-26(18,19)20)24-8(6)14-2-1-5(15)11-9(14)17/h1-2,4,6-8,16H,3H2,(H,21,22)(H,11,15,17)(H2,18,19,20)/t4-,6?,7-,8-/m1/s1/CRV:13.5 CPD0-1393 cpd26130 MNXM34197 2'-chloro-2'-deoxyuridine-5'-diphosphate 2'-chloro-2'-deoxyuridine-5'-diphosphate C9H11ClN2O11P2 422 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O)[O-])[O-])O[C@H]([CH]1Cl)n1ccc(=O)[nH]c1=O WGHTVAKXVHPEEP-RNMRRNDGSA-K InChI=1S/C9H13ClN2O11P2/c10-6-7(14)4(3-21-25(19,20)23-24(16,17)18)22-8(6)12-2-1-5(13)11-9(12)15/h1-2,4,6-8,14H,3H2,(H,19,20)(H,11,13,15)(H2,16,17,18)/p-3/t4-,6?,7-,8-/m1/s1 CPD0-1394 cpd26131 MNXM37784 5'-(dimethylsulfonio)-5'-deoxyadenosine 5'-(dimethylsulfonio)-5'-deoxyadenosine C12H18N5O3S 312 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[S+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)C InChI=1S/C12H18N5O3S/c1-21(2)3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,3H2,1-2H3,(H2,13,14,15)/q+1/t6-,8-,9-,12-/m1/s1/CRV:21+1 CPD0-1396 cpd26132 MNXM52824 EGBG EGBG C6H16N8 198 ModelSEED 2 1 0 null 0 10000000 10000000 null null null CC/C(=N/NC(=[NH2+])N)/C/N=N/C(=[NH2+])N DDNVYHHARMNUBE-UHFFFAOYSA-P InChI=1S/C6H14N8/c1-2-4(12-14-6(9)10)3-11-13-5(7)8/h3H,2H2,1H3,(H4,7,8,13)(H4,9,10,14)/p+2 CPD0-1397 cpd26133 MNXM62236 MGBG MGBG C5H14N8 184 ModelSEED 2 1 0 null 0 10000000 10000000 null null null C[CH](/N=N/C(=[NH2+])N)C/N=N/C(=[NH2+])N MXWHMTNPTTVWDM-UHFFFAOYSA-P InChI=1S/C5H12N8/c1-3(11-13-5(8)9)2-10-12-4(6)7/h2H,1H3,(H4,6,7,12)(H4,8,9,13)/p+2 CPD0-1398 cpd26134 MNXM47966 cyanoborohydride cyanoborohydride CH3BN 40 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [BH2-]C#N InChI=1S/CH3BN/c2-1-3/h2H3/q-1/CRV:2-1 CPD0-1399 cpd26135 MNXM37795 5'-amino-5'-deoxyadenosine 5'-amino-5'-deoxyadenosine C10H15N6O3 266 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N GVSGUDGNTHCZHI-KQYNXXCUSA-O InChI=1S/C10H14N6O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1,11H2,(H2,12,13,14)/p+1/t4-,6-,7-,10-/m1/s1 CPD0-1400 cpd26136 MNXM37783 5'-(aminoiminomethyl)amino-5'-deoxyadenosine 5'-(aminoiminomethyl)amino-5'-deoxyadenosine C11H17N8O3 308 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)CNC(=[NH2+])N CMXCVCOPPKFMKR-KQYNXXCUSA-O InChI=1S/C11H16N8O3/c12-8-5-9(17-2-16-8)19(3-18-5)10-7(21)6(20)4(22-10)1-15-11(13)14/h2-4,6-7,10,20-21H,1H2,(H2,12,16,17)(H4,13,14,15)/p+1/t4-,6-,7-,10-/m1/s1 CPD0-1401 cpd26137 MNXM37787 5'-[(3-aminopropyl)-amino]-5'-deoxyadenosine 5'-[(3-aminopropyl)-amino]-5'-deoxyadenosine C13H23N7O3 323 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [NH3+]CCC[NH2+]C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N MSHFOWYMHIZSJV-QYVSTXNMSA-P InChI=1S/C13H21N7O3/c14-2-1-3-16-4-7-9(21)10(22)13(23-7)20-6-19-8-11(15)17-5-18-12(8)20/h5-7,9-10,13,16,21-22H,1-4,14H2,(H2,15,17,18)/p+2/t7-,9-,10-,13-/m1/s1 CPD0-1402 cpd26138 MNXM37788 5'-[(3-aminopropyl)methylamino]-5'-deoxyadenosine 5'-[(3-aminopropyl)methylamino]-5'-deoxyadenosine C14H25N7O3 337 ModelSEED 2 1 0 null 0 10000000 10000000 null null null C[NH2+]CCC[NH2+]C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N FRPWQMPGADKOIA-IDTAVKCVSA-P InChI=1S/C14H23N7O3/c1-16-3-2-4-17-5-8-10(22)11(23)14(24-8)21-7-20-9-12(15)18-6-19-13(9)21/h6-8,10-11,14,16-17,22-23H,2-5H2,1H3,(H2,15,18,19)/p+2/t8-,10-,11-,14-/m1/s1 CPD0-1403 cpd26139 MNXM39524 9-[6(RS)-8-diamino-5,6,7,8-tetradeoxy-beta-D-ribo-octofuranosyl]-9H-purin-6-amine 9-[6(RS)-8-diamino-5,6,7,8-tetradeoxy-beta-D-ribo-octofuranosyl]-9H-purin-6-amine C13H23N7O3 323 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [NH3+]CC[CH](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+] QVALTNMXXFDWHK-ZRURSIFKSA-P InChI=1S/C13H21N7O3/c14-2-1-6(15)3-7-9(21)10(22)13(23-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,14-15H2,(H2,16,17,18)/p+2/t6?,7-,9-,10-,13-/m1/s1 CPD0-1404 cpd26140 MNXM39525 9-[6(RS)-C-carboxamido-5,6,7-trideoxy-beta-D-ribo-octofuranosyl]-9H-purin-6-amine 9-[6(RS)-C-carboxamido-5,6,7-trideoxy-beta-D-ribo-octofuranosyl]-9H-purin-6-amine C14H20N6O5 352 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC[CH](C(=O)N)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N HWPDSCXCCGYODM-JBJVTEQASA-N InChI=1S/C14H20N6O5/c15-11-8-13(18-4-17-11)20(5-19-8)14-10(23)9(22)7(25-14)3-6(1-2-21)12(16)24/h4-7,9-10,14,21-23H,1-3H2,(H2,16,24)(H2,15,17,18)/t6?,7-,9-,10-,14-/m1/s1 CPD0-1405 cpd26141 MNXM39526 9-[6(S),9-diamino-5,6,7,8,9-pentadeoxy-beta-D-ribo-nonafuranosyl]-9H-purin-6-amine 9-[6(S),9-diamino-5,6,7,8,9-pentadeoxy-beta-D-ribo-nonafuranosyl]-9H-purin-6-amine C14H25N7O3 337 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [NH3+]CCC[CH](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+] IRPVYKULMDQOJU-HVMNINKTSA-P InChI=1S/C14H23N7O3/c15-3-1-2-7(16)4-8-10(22)11(23)14(24-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,1-4,15-16H2,(H2,17,18,19)/p+2/t7?,8-,10-,11-,14-/m1/s1 CPD0-1406 cpd26142 MNXM58055 isoniazid-NADP isoniazid-NADP C27H29N8O18P3 850 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)OP(=O)([O-])[O-])n2cnc3c2ncnc3N)[O-])[O-])O[C@H]([C@@H]1O)N1CC=C(C(=C1)C(=O)N)C(=O)c1ccncc1 FPZCWRGJBUDVSB-HZLQZMKMSA-J InChI=1S/C27H33N8O18P3/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(52-54(41,42)43)20(38)16(51-27)9-49-56(46,47)53-55(44,45)48-8-15-19(37)21(39)26(50-15)34-6-3-13(14(7-34)24(29)40)18(36)12-1-4-30-5-2-12/h1-7,10-11,13,15-16,19-22,26-27,37-39H,8-9H2,(H2,29,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t13?,15-,16-,19-,20-,21-,22-,26-,27-/m1/s1 CPD0-1407 cpd26143 MNXM38097 5-deoxypyridoxal 5-deoxypyridoxal C8H9NO2 151 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=Cc1c(C)cnc(c1O)C SOYIPVHKLPDELX-UHFFFAOYSA-N InChI=1S/C8H9NO2/c1-5-3-9-6(2)8(11)7(5)4-10/h3-4,11H,1-2H3 CPD0-1408 cpd26144 MNXM77908 adenosine-5-triphosphate-3-diphosphate adenosine-5-triphosphate-3-diphosphate C10H12N5O19P5 667 ModelSEED -6 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](OP(=O)(OP(=O)(O)[O-])[O-])[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-] BEZXPSZCIDIMAS-KQYNXXCUSA-H InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(31-38(25,26)32-35(17,18)19)4(30-10)1-29-37(23,24)34-39(27,28)33-36(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/p-6/t4-,6-,7-,10-/m1/s1 CPD0-1410 cpd26145 MNXM37836 guanosine 5'-monophosphate,3'-diphosphate guanosine 5'-monophosphate,3'-diphosphate C10H12N5O14P3 523 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](OP(=O)(OP(=O)(O)[O-])[O-])[C@H](O[C@H]1n1cnc2c1nc(N)[nH]c2=O)COP(=O)([O-])[O-] NLQLQMLFCFBXQO-UUOKFMHZSA-I 53011 InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(3(27-9)1-26-30(18,19)20)28-32(24,25)29-31(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/p-5/t3-,5-,6-,9-/m1/s1 CPD0-1415 cpd26146 MNXM527653 KDP KDP H2KO4P 135.077 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(O)[O-].[K] GNSKLFRGEWLPPA-UHFFFAOYSA-N InChI=1S/K.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1; cpd26147 MNXM17312 dipalmitoyl phosphatidate dipalmitoyl phosphatidate C35H67O8P 648 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])[O-] PORPENFLTBBHSG-MGBGTMOVSA-L HMDB00674;HMDB07857 72859;73246 InChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)/p-2/t33-/m1/s1 pa160 CPD0-1422 cpd26148 MNXM51279 distearoyl phosphatidate distearoyl phosphatidate C39H75O8P 704 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])[O-] YFWHNAWEOZTIPI-DIPNUNPCSA-L 82921;83774 InChI=1S/C39H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,42,43,44)/p-2/t37-/m1/s1 pa180 CPD0-1423 cpd26149 MNXM51074 (trans-, trans-)dioleoyl phosphatidate (trans-, trans-)dioleoyl phosphatidate C39H71O8P 700 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCCCCCCCC/C=C/CCCCCCC(=O)OC[C@@H](OC(=O)CCCCCC/C=C/CCCCCCCCC)COP(=O)([O-])[O-] NKGVZHFDOQKUSP-YAHHAKGKSA-L InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19-22,37H,3-18,23-36H2,1-2H3,(H2,42,43,44)/p-2/b21-19+,22-20+/t37-/m1/s1 CPD0-1424 cpd26150 MNXM51017 dimyristoyl phosphatidate dimyristoyl phosphatidate C31H59O8P 592 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC)COP(=O)([O-])[O-] OZSITQMWYBNPMW-GDLZYMKVSA-L 62085;83321;83550;84266 InChI=1S/C31H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/p-2/t29-/m1/s1 pa140 CPD0-1425 cpd26151 MNXM477347 2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium-3-yl]ethyl phosphono hydrogen phosphate 2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium-3-yl]ethyl phosphono hydrogen phosphate C14H18N4O4P 338 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Cc1ncc(c(n1)N)C[n+]1cccc(c1C)CCOP(=O)([O-])[O-] InChI=1S/C14H19N4O4P/c1-10-12(5-7-22-23(19,20)21)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8H,5,7,9H2,1-2H3,(H3-,15,16,17,19,20,21)/CRV:18+1,20-1 cpd26152 MNXM74983 phenylalaninol phenylalaninol C9H14NO 151 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[CH](Cc1ccccc1)[NH3+] STVVMTBJNDTZBF-UHFFFAOYSA-O InChI=1S/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/p+1 CPD0-1428 cpd26153 MNXM35419 2-phenylacetamidine 2-phenylacetamidine C8H11N2 134 ModelSEED 1 1 0 null 0 10000000 10000000 null null null NC(=[NH2+])Cc1ccccc1 JTNCEQNHURODLX-UHFFFAOYSA-O InChI=1S/C8H10N2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10)/p+1 CPD0-1430 cpd26154 MNXM43670 1-benzylguanidine 1-benzylguanidine C8H12N3 149 ModelSEED 1 1 0 null 0 10000000 10000000 null null null NC(=[NH2+])NCc1ccccc1 ABSNGNUGFQIDDO-UHFFFAOYSA-O InChI=1S/C8H11N3/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,9,10,11)/p+1 CPD0-1431 cpd26155 MNXM63666 N-benzylbenzamidine N-benzylbenzamidine C14H15N2 210 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH2+]=C(c1ccccc1)NCc1ccccc1 QZARWWZWTPDHPY-UHFFFAOYSA-O InChI=1S/C14H14N2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2,(H2,15,16)/p+1 CPD0-1432 cpd26156 MNXM74973 phenyl-thiazolylurea-sulfonamides phenyl-thiazolylurea-sulfonamides C10H9N4O3S2 298 ModelSEED -1 1 0 null 0 10000000 10000000 null null null NC(=O)[N-]S(=O)(=O)N(c1nccs1)c1ccccc1 InChI=1S/C10H10N4O3S2/c11-9(15)13-19(16,17)14(10-12-6-7-18-10)8-4-2-1-3-5-8/h1-7H,(H3,11,13,15)/CRV:19.6 CPD0-1433 cpd26157 MNXM51129 UO2+ UO2+ O2U 10000000 ModelSEED 2 1 0 null 0 10000000 10000000 null null null O=[U]=O WYICGPHECJFCBA-UHFFFAOYSA-N 43515;27215;43511 InChI=1S/2O.U/q;;+2 CPD0-1437 cpd26158 MNXM50868 PNPNP PNPNP H3N2O8P3 256 ModelSEED -4 1 0 null 0 10000000 10000000 null null null OP(=O)(NP(=O)([O-])[O-])NP(=O)([O-])[O-] JCALBVZBIRXHMQ-UHFFFAOYSA-I InChI=1S/H7N2O8P3/c3-11(4,1-12(5,6)7)2-13(8,9)10/h(H7,1,2,3,4,5,6,7,8,9,10)/p-5 CPD0-1438 cpd26159 MNXM46982 cis-1-amino-1,3-dicarboxycyclohexane cis-1-amino-1,3-dicarboxycyclohexane C8H12NO4 187 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]1CCCC(C1)([NH3+])C(=O)[O-] FOJYRYZUTAPBAJ-UHFFFAOYSA-M InChI=1S/C8H13NO4/c9-8(7(12)13)3-1-2-5(4-8)6(10)11/h5H,1-4,9H2,(H,10,11)(H,12,13)/p-1 CPD0-1440 cpd26160 MNXM19748 N-alpha-acetyl lysine methyl ester N-alpha-acetyl lysine methyl ester C9H19N2O3 202 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COC(=O)[C@@H](NC(=O)C)CCCC[NH3+] HHOLXTXLQMKUGJ-QMMMGPOBSA-O 64854;64859 InChI=1S/C9H18N2O3/c1-7(12)11-8(9(13)14-2)5-3-4-6-10/h8H,3-6,10H2,1-2H3,(H,11,12)/p+1/t8-/m0/s1 CPD0-1442 cpd26161 MNXM8468 cumene hydroperoxide cumene hydroperoxide C9H12O2 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OOC(c1ccccc1)(C)C YQHLDYVWEZKEOX-UHFFFAOYSA-N 78673 InChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3 CPD0-1449 cpd26162 MNXM36250 3-(phosphonoacetylamido)-L-alanine 3-(phosphonoacetylamido)-L-alanine C5H10N2O6P 226 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(CP(=O)(O)[O-])NC[C@@H](C(=O)[O-])[NH3+] APNRRABVQKGHJL-VKHMYHEASA-M InChI=1S/C5H11N2O6P/c6-3(5(9)10)1-7-4(8)2-14(11,12)13/h3H,1-2,6H2,(H,7,8)(H,9,10)(H2,11,12,13)/p-1/t3-/m0/s1 CPD0-1454 cpd26163 MNXM52821 ethyleneglycol-P ethyleneglycol-P C2H5O5P 142 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OCCOP(=O)([O-])[O-] PCIBVZXUNDZWRL-UHFFFAOYSA-L 111507 InChI=1S/C2H7O5P/c3-1-2-7-8(4,5)6/h3H,1-2H2,(H2,4,5,6)/p-2 CPD0-1457 cpd26164 MNXM36550 1,3-propanediol-P 1,3-propanediol-P C3H7O5P 156 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OCCCOP(=O)([O-])[O-] HYCSHFLKPSMPGO-UHFFFAOYSA-L 44981;32974;44979 InChI=1S/C3H9O5P/c4-2-1-3-8-9(5,6)7/h4H,1-3H2,(H2,5,6,7)/p-2 CPD0-1458 cpd26165 MNXM37789 5'-[p-(fluorosulphonyl)benzoyl]adenosine 5'-[p-(fluorosulphonyl)benzoyl]adenosine C17H16FN5O7S 453 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COC(=O)c2ccc(cc2)S(=O)(=O)F)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N InChI=1S/C17H16FN5O7S/c18-31(27,28)9-3-1-8(2-4-9)17(26)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H2,19,20,21)/t10-,12-,13-,16-/m1/s1/CRV:31.6 CPD0-1461 cpd26166 MNXM73419 Persulfate Persulfate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-1463 cpd26167 MNXM48875 decoyenine decoyenine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-1466 cpd26168 MNXM51695 dXMP dXMP C10H11N4O8P 348 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=c1[nH]c(=O)c2c([nH]1)n(cn2)[CH]1O[CH]([CH](C1)O)COP(=O)([O-])[O-] RTWWRSBEQVIVBY-UHFFFAOYSA-L InChI=1S/C10H13N4O8P/c15-4-1-6(22-5(4)2-21-23(18,19)20)14-3-11-7-8(14)12-10(17)13-9(7)16/h3-6,15H,1-2H2,(H2,18,19,20)(H2,12,13,16,17)/p-2 CPD0-1468 cpd26169 MNXM723514 6-formyl-H2-pterin 6-formyl-H2-pterin C7H5N5O2 191 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=Cc1cnc2c(n1)c(=O)[nH]c(n2)N LLJAQDVNMGLRBD-UHFFFAOYSA-N 70981 InChI=1S/C7H5N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1-2H,(H3,8,9,11,12,14) CPD0-1471 cpd26170 MNXM680929 pteroyl-alpha-glutamylglutamate pteroyl-alpha-glutamylglutamate C24H23N8O9 570 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H](C(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])NC(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1)c(=O)[nH]c(n2)N SDUHYPXROSSGGK-LOACHALJSA-L InChI=1S/C24H26N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,10,14-15,26H,5-9H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H3,25,27,31,32,37)/p-2/t14?,15-/m0/s1 cpd26171 MNXM79671 pteroyl-gamma-glutamyl-gamma-glutamylglutamate pteroyl-gamma-glutamyl-gamma-glutamylglutamate C30H31N9O12 713 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(N[C@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])CC[C@@H](C(=O)[O-])NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)[nH]c(n2)N HZJCKRHOOOUIAI-KSZYLEPESA-K InChI=1S/C30H35N9O12/c1-30(28(50)51,11-10-21(42)43)39-20(41)9-7-17(26(46)47)35-19(40)8-6-18(27(48)49)36-24(44)14-2-4-15(5-3-14)32-12-16-13-33-23-22(34-16)25(45)38-29(31)37-23/h2-5,13,17-18,32H,6-12H2,1H3,(H,35,40)(H,36,44)(H,39,41)(H,42,43)(H,46,47)(H,48,49)(H,50,51)(H3,31,33,37,38,45)/p-3/t17-,18-,30-/m0/s1 CPD0-1473 cpd26172 MNXM38221 5-methyl-tetrahydropteroyl-alpha-glutamylglutamate 5-methyl-tetrahydropteroyl-alpha-glutamylglutamate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H](C(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])NC(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1C)c(=O)[nH]c(n2)N CPD0-1474 cpd26173 MNXM34947 2-chloro-L-alanine 2-chloro-L-alanine C3H5ClNO2 123 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(Cl)(N)C YIQPUJZXAGQSKG-VKHMYHEASA-M InChI=1S/C3H6ClNO2/c1-3(4,5)2(6)7/h5H2,1H3,(H,6,7)/p-1/t3-/m0/s1 CPD0-1475 cpd26174 MNXM468467 1H-Indole-3-propanamide, alpha-amino-N-hydroxy- 1H-Indole-3-propanamide, alpha-amino-N-hydroxy- C11H14N3O2 219 ModelSEED 1 1 0 null 0 10000000 10000000 null null null ONC(=O)[CH](Cc1c[nH]c2c1cccc2)[NH3+] LBMAEBPZXXNKMZ-UHFFFAOYSA-N InChI=1S/C11H13N3O2/c12-9(11(15)14-16)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13,16H,5,12H2,(H,14,15) cpd26175 MNXM41763 amiclenomycin amiclenomycin C12H17O2 194 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C[C@H](C(=O)[O-])CC[C@@H]1C=C[C@@H](C=C1)C YOFBYQCJXFYVCS-GARJFASQSA-M InChI=1S/C12H18O2/c1-9-3-6-11(7-4-9)8-5-10(2)12(13)14/h3-4,6-7,9-11H,5,8H2,1-2H3,(H,13,14)/p-1/t9-,10-,11+/m0/s1 CPD0-1481 cpd26176 MNXM81269 S-adenosyl-L-ethionine S-adenosyl-L-ethionine C16H25N6O5S 412 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[S+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)[O-])[NH3+] InChI=1S/C16H24N6O5S/c1-2-28(4-3-8(17)16(25)26)5-9-11(23)12(24)15(27-9)22-7-21-10-13(18)19-6-20-14(10)22/h6-9,11-12,15,23-24H,2-5,17H2,1H3,(H2-,18,19,20,25,26)/t8?,9-,11-,12-,15-,28?/m1/s1/CRV:25-1,28+1 CPD0-1482 cpd26177 MNXM39423 8-keto-7-aminoperlagonate 8-keto-7-aminoperlagonate C9H14NO3 185 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCCCCC(=N)C(=O)C SPEOMSNDOPIARV-UHFFFAOYSA-M InChI=1S/C9H15NO3/c1-7(11)8(10)5-3-2-4-6-9(12)13/h10H,2-6H2,1H3,(H,12,13)/p-1 CPD0-1483 cpd26178 MNXM681251 S-adenosyl-L-(2 hydroxyl-4-methylthio)butyrate S-adenosyl-L-(2 hydroxyl-4-methylthio)butyrate C15H21N5O6S 399 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[S+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[CH](C(=O)[O-])O InChI=1S/C15H21N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-8,10-11,14,21-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/t7?,8-,10-,11-,14-,27?/m1/s1/CRV:24-1,27+1 cpd26179 MNXM39046 7,8-diketopelargonate 7,8-diketopelargonate C9H13O4 186 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCCCCC(=O)C(=O)C LUCODFUPVSYZRC-UHFFFAOYSA-M InChI=1S/C9H14O4/c1-7(10)8(11)5-3-2-4-6-9(12)13/h2-6H2,1H3,(H,12,13)/p-1 CPD0-1485 cpd26180 MNXM80624 rCdRP rCdRP C12H15NO9P 351 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[CH]([CH]([CH](COP(=O)([O-])[O-])O)O)CNc1ccccc1C(=O)[O-] AULMJMUNCOBRHC-UHFFFAOYSA-K InChI=1S/C12H18NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,9-11,13-16H,5-6H2,(H,17,18)(H2,19,20,21)/p-3 CPD0-1486 cpd26181 MNXM38118 5-fluoroanthranilate 5-fluoroanthranilate C7H5FNO2 155 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Fc1ccc(c(c1)C(=O)[O-])N FPQMGQZTBWIHDN-UHFFFAOYSA-M 78042 InChI=1S/C7H6FNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)/p-1 CPD0-1487 cpd26182 MNXM14903 5-methylanthranilate 5-methylanthranilate C8H8NO2 151 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Cc1ccc(c(c1)C(=O)[O-])N NBUUUJWWOARGNW-UHFFFAOYSA-M InChI=1S/C8H9NO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)/p-1 CPD0-1488 cpd26183 MNXM37627 4-methylanthranilate 4-methylanthranilate C8H8NO2 151 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Cc1ccc(c(c1)N)C(=O)[O-] RPGKFFKUTVJVPY-UHFFFAOYSA-M InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)/p-1 CPD0-1489 cpd26184 MNXM80886 ribavirin-5'-monophosphate ribavirin-5'-monophosphate C8H11N4O8P 324 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[CH]1[CH](O)[CH](O[CH]1n1cnc(n1)C(=O)N)COP(=O)([O-])[O-] SDWIOXKHTFOULX-UHFFFAOYSA-L InChI=1S/C8H13N4O8P/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(20-8)1-19-21(16,17)18/h2-5,8,13-14H,1H2,(H2,9,15)(H2,16,17,18)/p-2 CPD0-1492 cpd26185 MNXM36389 3-deaza-GMP 3-deaza-GMP C11H13N4O8P 362 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1cc(N)[nH]c2=O)COP(=O)([O-])[O-] UUFIYHUDGVRDOX-MGUDNFKCSA-N InChI=1S/C11H14N4O8P/c12-6-1-4-7(10(18)14-6)13-3-15(4)11-9(17)8(16)5(23-11)2-22-24(19,20)21/h1,3,5,8-9,11,16-17H,2H2,(H4-,12,14,18,19,20,21)/q-1/t5-,8-,9-,11-/m1/s1 CPD0-1493 cpd26186 MNXM63635 N-amino DAP N-amino DAP C7H14N3O4 205 ModelSEED -1 1 0 null 0 10000000 10000000 null null null NN[CH](C(=O)[O-])CCC[CH](C(=O)[O-])[NH3+] JYSXYTKSKLJMIO-UHFFFAOYSA-M InChI=1S/C7H15N3O4/c8-4(6(11)12)2-1-3-5(10-9)7(13)14/h4-5,10H,1-3,8-9H2,(H,11,12)(H,13,14)/p-1 CPD0-1498 cpd26187 MNXM63803 N-hydroxy DAP N-hydroxy DAP C7H13N2O5 206 ModelSEED -1 1 0 null 0 10000000 10000000 null null null ON[CH](C(=O)[O-])CCC[CH](C(=O)[O-])[NH3+] YCDSWADGJKMVHC-UHFFFAOYSA-M InChI=1S/C7H14N2O5/c8-4(6(10)11)2-1-3-5(9-14)7(12)13/h4-5,9,14H,1-3,8H2,(H,10,11)(H,12,13)/p-1 CPD0-1499 cpd26188 MNXM37630 4-methylene DAP 4-methylene DAP C8H14N2O4 202 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+][CH](C(=O)[O-])CC(=C)C[CH](C(=O)[O-])[NH3+] XHOSYVGVHNEHGK-UHFFFAOYSA-N InChI=1S/C8H14N2O4/c1-4(2-5(9)7(11)12)3-6(10)8(13)14/h5-6H,1-3,9-10H2,(H,11,12)(H,13,14) CPD0-1500 cpd26189 MNXM30967 (2S,3R,6S)-3-fluoro-2,6-diaminopimelate (2S,3R,6S)-3-fluoro-2,6-diaminopimelate C7H13FN2O4 208 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](CC[C@H]([C@H](C(=O)[O-])[NH3+])F)[NH3+] ZQKLVBKCIIPVLC-MROZADKFSA-N InChI=1S/C7H13FN2O4/c8-3(5(10)7(13)14)1-2-4(9)6(11)12/h3-5H,1-2,9-10H2,(H,11,12)(H,13,14)/t3-,4+,5-/m1/s1 CPD0-1501 cpd26190 MNXM36375 3-chlorodiaminopimelate 3-chlorodiaminopimelate C7H13ClN2O4 224 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](CC[C@H]([C@H](C(=O)[O-])[NH3+])Cl)[NH3+] UZCHFKQDEKHHGI-MROZADKFSA-N InChI=1S/C7H13ClN2O4/c8-3(5(10)7(13)14)1-2-4(9)6(11)12/h3-5H,1-2,9-10H2,(H,11,12)(H,13,14)/t3-,4+,5-/m1/s1 CPD0-1502 cpd26191 MNXM59064 ketodeoxyheptonate ketodeoxyheptonate C7H11O8 224 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@@H]([C@H]([C@@H](C(O)O)O)O)CC(=O)C(=O)[O-] USHNLTGMTNFRGE-GMSGWIQWSA-M InChI=1S/C7H12O8/c8-2(1-3(9)6(12)13)4(10)5(11)7(14)15/h2,4-5,7-8,10-11,14-15H,1H2,(H,12,13)/p-1/t2-,4-,5+/m1/s1 CPD0-1506 cpd26192 MNXM65181 3-methoxyalanine 3-methoxyalanine C4H9NO3 119 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]([NH3+])COC KNTFCRCCPLEUQZ-VKHMYHEASA-N 74798 InChI=1S/C4H9NO3/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 CPD0-1507 cpd26193 MNXM38163 5-iodo-2'-dUMP 5-iodo-2'-dUMP C9H10IN2O8P 434 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])n1cc(I)c(=O)nc1O WXFYBFRZROJDLL-RRKCRQDMSA-K InChI=1S/C9H12IN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/p-3/t5-,6+,7+/m0/s1 CPD0-1508 cpd26194 MNXM63557 N-acetylglucosaminolactone N-acetylglucosaminolactone C8H13NO6 219 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1OC(=O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C NELQYZRSPDCGRQ-DBRKOABJSA-N InChI=1S/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-/m1/s1 CPD0-1512 cpd26195 MNXM42291 antizyme antizyme null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-1515 cpd26196 MNXM89510 alpha-oxo-1-carboxy-4-tetrahydrothiopyranpropanoate S-oxide alpha-oxo-1-carboxy-4-tetrahydrothiopyranpropanoate S-oxide C9H10O6S 248 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=S1CCC(CC1)(CC(=O)C(=O)[O-])C(=O)[O-] HAMRDPXCYXXHDV-UHFFFAOYSA-L InChI=1S/C9H12O6S/c10-6(7(11)12)5-9(8(13)14)1-3-16(15)4-2-9/h1-5H2,(H,11,12)(H,13,14)/p-2 CPD0-1524 cpd26197 MNXM89511 alpha-oxo-1-carboxy-5,6-dihydrothiopyranpropanoate S-oxide alpha-oxo-1-carboxy-5,6-dihydrothiopyranpropanoate S-oxide C9H8O6S 246 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=S1CCC(C=C1)(CC(=O)C(=O)[O-])C(=O)[O-] CASDQHBWCWAVHW-UHFFFAOYSA-L InChI=1S/C9H10O6S/c10-6(7(11)12)5-9(8(13)14)1-3-16(15)4-2-9/h1,3H,2,4-5H2,(H,11,12)(H,13,14)/p-2 CPD0-1525 cpd26198 MNXM30863 (2R,3R,6S)-3-fluoro-2,6-diaminopimelate (2R,3R,6S)-3-fluoro-2,6-diaminopimelate C7H13FN2O4 208 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](CC[C@H]([C@@H](C(=O)[O-])[NH3+])F)[NH3+] ZQKLVBKCIIPVLC-WISUUJSJSA-N InChI=1S/C7H13FN2O4/c8-3(5(10)7(13)14)1-2-4(9)6(11)12/h3-5H,1-2,9-10H2,(H,11,12)(H,13,14)/t3-,4+,5+/m1/s1 CPD0-1530 cpd26199 MNXM30981 (2S,3S,6S)-3-fluoro-2,6-diaminopimelate (2S,3S,6S)-3-fluoro-2,6-diaminopimelate C7H13FN2O4 208 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](CC[C@@H]([C@H](C(=O)[O-])[NH3+])F)[NH3+] ZQKLVBKCIIPVLC-VAYJURFESA-N InChI=1S/C7H13FN2O4/c8-3(5(10)7(13)14)1-2-4(9)6(11)12/h3-5H,1-2,9-10H2,(H,11,12)(H,13,14)/t3-,4-,5+/m0/s1 CPD0-1532 cpd26200 MNXM30874 (2R,3S,6S)-3-fluoro-2,6-diaminopimelate (2R,3S,6S)-3-fluoro-2,6-diaminopimelate C7H13FN2O4 208 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](CC[C@@H]([C@@H](C(=O)[O-])[NH3+])F)[NH3+] ZQKLVBKCIIPVLC-YUPRTTJUSA-N InChI=1S/C7H13FN2O4/c8-3(5(10)7(13)14)1-2-4(9)6(11)12/h3-5H,1-2,9-10H2,(H,11,12)(H,13,14)/t3-,4-,5-/m0/s1 CPD0-1533 cpd26201 MNXM30966 (2S,3R,6S)-2,6-diamino-3-hydroxydiaminopimelate (2S,3R,6S)-2,6-diamino-3-hydroxydiaminopimelate C7H14N2O5 206 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](CC[CH]([C@@H](C(=O)[O-])[NH3+])O)[NH3+] JHMRHRMTDUWTBU-DSDZBIDZSA-N InChI=1S/C7H14N2O5/c8-3(6(11)12)1-2-4(10)5(9)7(13)14/h3-5,10H,1-2,8-9H2,(H,11,12)(H,13,14)/t3-,4?,5-/m0/s1 CPD0-1535 cpd26202 MNXM30873 (2R,3S,6S)-2,6-diamino-3-hydroxy-diaminopimelate (2R,3S,6S)-2,6-diamino-3-hydroxy-diaminopimelate C7H14N2O5 206 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](CC[C@@H]([C@H](C(=O)[O-])[NH3+])O)[NH3+] JHMRHRMTDUWTBU-VAYJURFESA-N InChI=1S/C7H14N2O5/c8-3(6(11)12)1-2-4(10)5(9)7(13)14/h3-5,10H,1-2,8-9H2,(H,11,12)(H,13,14)/t3-,4-,5+/m0/s1 CPD0-1536 cpd26203 MNXM34669 2-(4-amino-4-carboxybutyl)aziridine-2-carboxylate 2-(4-amino-4-carboxybutyl)aziridine-2-carboxylate C8H13N2O4 202 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [NH3+][C@H](C(=O)[O-])CCC[C@@]1(NC1)C(=O)[O-] PZLRXNWCQLUSBF-XNCJUZBTSA-N InChI=1S/C8H14N2O4/c9-5(6(11)12)2-1-3-8(4-10-8)7(13)14/h5,10H,1-4,9H2,(H,11,12)(H,13,14)/t5-,8-/m0/s1 CPD0-1537 cpd26204 MNXM59247 L-2-amino-2-carboxyethane-sulfonamide L-2-amino-2-carboxyethane-sulfonamide C3H8N2O4S 168 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](CS(=O)(=O)N)[NH3+] InChI=1S/C3H8N2O4S/c4-2(3(6)7)1-10(5,8)9/h2H,1,4H2,(H,6,7)(H2,5,8,9)/CRV:10.6 CPD0-1540 cpd26205 MNXM38100 5-diazo-4-oxo-norvaline 5-diazo-4-oxo-norvaline C5H8N3O3 157 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]([NH3+])CC(=O)C=[N+]=N InChI=1S/C5H7N3O3/c6-4(5(10)11)1-3(9)2-8-7/h2,4,7H,1,6H2/CRV:8+1,10-1 CPD0-1541 cpd26206 MNXM39142 7-methyl-L-tryptophan 7-methyl-L-tryptophan C12H14N2O2 218 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([NH3+])Cc1c[nH]c2c1cccc2C KBOZNJNHBBROHM-JTQLQIEISA-N InChI=1S/C12H14N2O2/c1-7-3-2-4-9-8(6-14-11(7)9)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)/t10-/m0/s1 CPD0-1544 cpd26207 MNXM73095 penem CGP31608 penem CGP31608 C9H12N2O4S 244 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]CC1=C(C(=O)[O-])N2[CH](S1)[CH](C2=O)[CH](O)C RXCNILVLOHRALM-UHFFFAOYSA-N InChI=1S/C9H12N2O4S/c1-3(12)5-7(13)11-6(9(14)15)4(2-10)16-8(5)11/h3,5,8,12H,2,10H2,1H3,(H,14,15) CPD0-1545 cpd26208 MNXM44551 bolton and Hunter derivative of ampicillin bolton and Hunter derivative of ampicillin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-1546 cpd26209 MNXM8672 CPD0-1551 CPD0-1551 C3H6O3 90 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH](C=O)CO MNQZXJOMYWMBOU-UHFFFAOYSA-N HMDB01051 5445;24343;387614 InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2 C02154 CPD0-1551 cpd26210 MNXM36793 3-propylphosphoenolpyruvate 3-propylphosphoenolpyruvate C6H8O6P 210 ModelSEED -3 1 0 null 0 10000000 10000000 null null null CCC/C=C(\C(=O)[O-])/OP(=O)([O-])[O-] LBHRVXNJFHUZKK-UHFFFAOYSA-K InChI=1S/C6H11O6P/c1-2-3-4-5(6(7)8)12-13(9,10)11/h4H,2-3H2,1H3,(H,7,8)(H2,9,10,11)/p-3 CPD0-1554 cpd26211 MNXM36658 3-methylphosphoenolpyruvate 3-methylphosphoenolpyruvate C4H4O6P 182 ModelSEED -3 1 0 null 0 10000000 10000000 null null null C/C=C(/C(=O)[O-])\OP(=O)([O-])[O-] FGYIHYXZLMDROB-IHWYPQMZSA-K InChI=1S/C4H7O6P/c1-2-3(4(5)6)10-11(7,8)9/h2H,1H3,(H,5,6)(H2,7,8,9)/p-3/b3-2- CPD0-1555 cpd26212 MNXM59374 1,4-Cyclohexadiene-1-propanoic acid, alpha-amino-, (S)- 1,4-Cyclohexadiene-1-propanoic acid, alpha-amino-, (S)- C9H13NO2 167 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+][CH](C(=O)[O-])C[CH]1C=CCC=C1 IZKPUUZAGQLNCR-UHFFFAOYSA-N InChI=1S/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h2-5,7-8H,1,6,10H2,(H,11,12) CPD0-1557 cpd26213 MNXM89517 beta-2-thienyl-D,L-Alanine beta-2-thienyl-D,L-Alanine C7H9NO2S 171 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](Cc1cccs1)[NH3+] WTOFYLAWDLQMBZ-UHFFFAOYSA-N InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10) CPD0-1558 cpd26214 MNXM17062 D-cystine D-cystine C6H12N2O4S2 240 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+][C@@H](C(=O)[O-])CSSC[C@H](C(=O)[O-])[NH3+] LEVWYRKDKASIDU-QWWZWVQMSA-N 35494 InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m1/s1 CPD0-1564 cpd26215 MNXM81277 S-benzyl-D-cysteine S-benzyl-D-cysteine C10H13NO2S 211 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+][C@@H](C(=O)[O-])CSCc1ccccc1 GHBAYRBVXCRIHT-SECBINFHSA-N InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m1/s1 CPD0-1565 cpd26216 MNXM81323 S-phenyl-D-cysteine S-phenyl-D-cysteine C9H11NO2S 197 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+][C@@H](C(=O)[O-])CSc1ccccc1 XYUBQWNJDIAEES-MRVPVSSYSA-N InChI=1S/C9H11NO2S/c10-8(9(11)12)6-13-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 CPD0-1566 cpd26217 MNXM82305 sn-butyl-D-cysteine sn-butyl-D-cysteine C7H15NO2S 177 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCSC[C@H](C(=O)[O-])[NH3+] FFGXHYXBEDRCNM-ZCFIWIBFSA-N InChI=1S/C7H15NO2S/c1-2-3-4-11-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-/m1/s1 CPD0-1567 cpd26218 MNXM81331 S-propyl-D-cysteine S-propyl-D-cysteine C6H13NO2S 163 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]([NH3+])CSCCC WAAGBMYUYFBZIW-RXMQYKEDSA-N InChI=1S/C6H13NO2S/c1-2-3-10-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1 CPD0-1568 cpd26219 MNXM81309 S-methyl-D-cysteine S-methyl-D-cysteine C4H9NO2S 135 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]([NH3+])CSC IDIDJDIHTAOVLG-GSVOUGTGSA-N InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 CPD0-1570 cpd26220 MNXM87073 L-thiazolidine-4-carboxylate L-thiazolidine-4-carboxylate C4H7NO2S 133 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]1CSC[NH2+]1 DZLNHFMRPBPULJ-UHFFFAOYSA-N 133584;45171;64564 InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7) CPD0-1571 cpd26221 MNXM59548 CPD0-1572 CPD0-1572 C5H7O3 116 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]1CCCO1 UJJLJRQIPMGXEZ-UHFFFAOYSA-M InChI=1S/C5H8O3/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)/p-1 CPD0-1572 cpd26222 MNXM64042 DDF DDF C22H22N5O7 469 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=CN(c1ccc(cc1)[CH]([NH2+][C@H](C(=O)[O-])CCC(=O)[O-])O)Cc1ccc2c(c1)c(=O)[nH]c(n2)N DZRNFMWYICVPEX-KKFHFHRHSA-N InChI=1S/C22H23N5O7/c23-22-25-16-6-1-12(9-15(16)20(32)26-22)10-27(11-28)14-4-2-13(3-5-14)19(31)24-17(21(33)34)7-8-18(29)30/h1-6,9,11,17,19,24,31H,7-8,10H2,(H,29,30)(H,33,34)(H3,23,25,26,32)/t17-,19?/m0/s1 cpd26223 MNXM725046 N10 -[5-'phosphoribosyl-1'-beta-aminocarbonylmethyl-1-thioacetyl]-5,8-dideazafolate N10 -[5-'phosphoribosyl-1'-beta-aminocarbonylmethyl-1-thioacetyl]-5,8-dideazafolate C29H29N6O15PS 768 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(N[CH]1O[CH]([CH]([CH]1O)O)OP(=O)([O-])[O-])CSCC(=O)N(c1ccc(cc1)C(=O)N[CH](C(=O)[O-])CCC(=O)[O-])Cc1ccc2c(c1)c(=O)[nH]c(n2)N MEHLTSQZYXHFJH-UHFFFAOYSA-K InChI=1S/C29H33N6O15PS/c30-29-32-17-6-1-13(9-16(17)25(43)34-29)10-35(15-4-2-14(3-5-15)24(42)31-18(27(44)45)7-8-21(38)39)20(37)12-52-11-19(36)33-26-22(40)23(41)28(49-26)50-51(46,47)48/h1-6,9,18,22-23,26,28,40-41H,7-8,10-12H2,(H,31,42)(H,33,36)(H,38,39)(H,44,45)(H2,46,47,48)(H3,30,32,34,43)/p-3 cpd26224 MNXM64041 N10-(bromoacetyl)-5,8-dideazafolate N10-(bromoacetyl)-5,8-dideazafolate C23H20BrN5O7 560 ModelSEED -2 1 0 null 0 10000000 10000000 null null null BrCC(=O)N(c1ccc(cc1)C(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])Cc1ccc2c(c1)c(=O)[nH]c(n2)N WQQZMTLUQMKEPJ-KRWDZBQOSA-M InChI=1S/C23H22BrN5O7/c24-10-18(30)29(11-12-1-6-16-15(9-12)21(34)28-23(25)27-16)14-4-2-13(3-5-14)20(33)26-17(22(35)36)7-8-19(31)32/h1-6,9,17H,7-8,10-11H2,(H,26,33)(H,31,32)(H,35,36)(H3,25,27,28,34)/p-1/t17-/m0/s1 CPD0-1576 cpd26225 MNXM32130 1,2-diaminopropionate 1,2-diaminopropionate C3H9N2O 88 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[CH]([NH3+])C(=O)N HQMLIDZJXVVKCW-UHFFFAOYSA-O InChI=1S/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)/p+1 CPD0-1578 cpd26226 MNXM481622 2-trans-decen-4-ynoyl-CoA 2-trans-decen-4-ynoyl-CoA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd26227 MNXM34500 2,4-diamino-6-ethyl-5,3'-(2-cyclohexylphenoxy)prop-1'-yloxypyrimidine 2,4-diamino-6-ethyl-5,3'-(2-cyclohexylphenoxy)prop-1'-yloxypyrimidine C23H33N4O3 412 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCc1[nH+]c(N)nc(c1OCCCOc1ccccc1[CH]1CC[CH](CC1)C(=O)C)N GKVIGLISMFSOPU-UHFFFAOYSA-O InChI=1S/C23H32N4O3/c1-3-19-21(22(24)27-23(25)26-19)30-14-6-13-29-20-8-5-4-7-18(20)17-11-9-16(10-12-17)15(2)28/h4-5,7-8,16-17H,3,6,9-14H2,1-2H3,(H4,24,25,26,27)/p+1 CPD0-1584 cpd26228 MNXM34502 2,4-diamino-6-ethyl-5,3'-(2-trifluoromethylphenoxy)prop-1'-yloxypyrimidine 2,4-diamino-6-ethyl-5,3'-(2-trifluoromethylphenoxy)prop-1'-yloxypyrimidine C16H20F3N4O2 356 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCc1[nH+]c(N)nc(c1OCCCOc1ccccc1C(F)(F)F)N HVKMGDGEKJADAB-UHFFFAOYSA-O InChI=1S/C16H19F3N4O2/c1-2-11-13(14(20)23-15(21)22-11)25-9-5-8-24-12-7-4-3-6-10(12)16(17,18)19/h3-4,6-7H,2,5,8-9H2,1H3,(H4,20,21,22,23)/p+1 CPD0-1585 cpd26229 MNXM34506 2,4-diamino-6-methyl-5,3'-(3-nitrophenoxy)prop-1'-yloxypyrimidine 2,4-diamino-6-methyl-5,3'-(3-nitrophenoxy)prop-1'-yloxypyrimidine C14H18N5O4 319 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Nc1nc(N)c(c([nH+]1)C)OCCCOc1cccc(c1)N(=O)=O InChI=1S/C14H17N5O4/c1-9-12(13(15)18-14(16)17-9)23-7-3-6-22-11-5-2-4-10(8-11)19(20)21/h2,4-5,8H,3,6-7H2,1H3,(H4,15,16,17,18)/CRV:19.5 CPD0-1586 cpd26230 MNXM34505 2,4-diamino-6-methyl-5,3'-(2-trifluoromethylphenoxy)prop-1'-yloxypyrimidine 2,4-diamino-6-methyl-5,3'-(2-trifluoromethylphenoxy)prop-1'-yloxypyrimidine C15H18F3N4O2 342 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Nc1nc(N)[nH+]c(c1OCCCOc1ccccc1C(F)(F)F)C BOQULSHFABJIKN-UHFFFAOYSA-O InChI=1S/C15H17F3N4O2/c1-9-12(13(19)22-14(20)21-9)24-8-4-7-23-11-6-3-2-5-10(11)15(16,17)18/h2-3,5-6H,4,7-8H2,1H3,(H4,19,20,21,22)/p+1 CPD0-1587 cpd26231 MNXM34507 2,4-diamino-6-methyl-5,3'-(3-trifluoromethylphenoxy)prop-1'-yloxypyrimidine 2,4-diamino-6-methyl-5,3'-(3-trifluoromethylphenoxy)prop-1'-yloxypyrimidine C15H18F3N4O2 342 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Nc1nc(N)c(c([nH+]1)C)OCCCOc1cccc(c1)C(F)(F)F ZTHDNDKUAPDRQD-UHFFFAOYSA-O InChI=1S/C15H17F3N4O2/c1-9-12(13(19)22-14(20)21-9)24-7-3-6-23-11-5-2-4-10(8-11)15(16,17)18/h2,4-5,8H,3,6-7H2,1H3,(H4,19,20,21,22)/p+1 CPD0-1588 cpd26232 MNXM120047 calcium chloride calcium chloride null 110.986 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [Cl-][Ca]Cl CPD0-1589 cpd26233 MNXM32495 1-(p-butylphenyl)-2,2-dimethyl-4,6-diamino-1,2-dihydro-s-triazine 1-(p-butylphenyl)-2,2-dimethyl-4,6-diamino-1,2-dihydro-s-triazine C15H24N5 273 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCCCc1ccc(cc1)N1C(=[NH2+])NC(=[NH2+])NC1(C)C PCJOVXVEEYNISX-UHFFFAOYSA-P InChI=1S/C15H23N5/c1-4-5-6-11-7-9-12(10-8-11)20-14(17)18-13(16)19-15(20,2)3/h7-10H,4-6H2,1-3H3,(H4,16,17,18,19)/p+2 CPD0-1590 cpd26234 MNXM37994 5-[[4-methoxy-3-(phenylmethoxy)phenyl]methyl]-2,4-pyrimidinediamine 5-[[4-methoxy-3-(phenylmethoxy)phenyl]methyl]-2,4-pyrimidinediamine C19H21N4O2 336 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COc1ccc(cc1OCc1ccccc1)Cc1c[nH+]c(nc1N)N XARRNBRDTOCYPU-UHFFFAOYSA-P InChI=1S/C19H20N4O2/c1-24-16-8-7-14(9-15-11-22-19(21)23-18(15)20)10-17(16)25-12-13-5-3-2-4-6-13/h2-8,10-11H,9,12H2,1H3,(H4,20,21,22,23)/p+2 CPD0-1591 cpd26235 MNXM152538 BaCl2 BaCl2 null 208.246 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [Cl-][Ba]Cl WDIHJSXYQDMJHN-UHFFFAOYSA-L 63317 InChI=1S/Ba.2ClH/h;2*1H/q+2;;/p-2 CPD0-1592 cpd26236 MNXM34501 2,4-diamino-6-ethyl-5,3'-(2-trifluoromethyl-4-sulphonamidophenoxy)prop-1'-yloxypyrimidine 2,4-diamino-6-ethyl-5,3'-(2-trifluoromethyl-4-sulphonamidophenoxy)prop-1'-yloxypyrimidine C16H21F3N5O4S 435 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCc1[nH+]c(N)nc(c1OCCCOc1ccc(cc1C(F)(F)F)S(=O)(=O)N)N InChI=1S/C16H20F3N5O4S/c1-2-11-13(14(20)24-15(21)23-11)28-7-3-6-27-12-5-4-9(29(22,25)26)8-10(12)16(17,18)19/h4-5,8H,2-3,6-7H2,1H3,(H2,22,25,26)(H4,20,21,23,24)/CRV:29.6 CPD0-1594 cpd26237 MNXM33043 10-formyl-tetrahydropterote 10-formyl-tetrahydropterote null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-1596 cpd26238 MNXM489211 7,8-pteroylglutamate 7,8-pteroylglutamate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd26239 MNXM62285 moiramide B moiramide B C25H31N3O5 453 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C/C=C/C(=O)N[C@H](c1ccccc1)CC(=O)N[C@H](C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C)C(C)C VUIVUAZKFICHKO-HYMRDQRJSA-N InChI=1S/C25H30N3O5/c1-5-6-8-13-19(29)26-18(17-11-9-7-10-12-17)14-20(30)27-22(15(2)3)23(31)21-16(4)24(32)28-25(21)33/h5-13,15-16,18,22H,14H2,1-4H3,(H,26,29)(H,27,30)(H,28,32,33)/q-1/b6-5+,13-8+/t16-,18-,22-/m0/s1 CPD0-1598 cpd26240 MNXM38578 6-azauridine diphosphate 6-azauridine diphosphate C8H11N3O12P2 405 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O)[O-])[O-])O[C@H]([C@@H]1O)n1ncc(=O)nc1O KVJXZDYOBONHQV-UHFFFAOYSA-J InChI=1S/C8H13N3O12P2/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(22-7)2-21-25(19,20)23-24(16,17)18/h1,3,5-7,13-14H,2H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-4 CPD0-1601 cpd26241 MNXM35121 2-hydroxy-3-butynoate 2-hydroxy-3-butynoate C6H8O3 128 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOC(=O)[CH](C#C)O GDWLVFKOPXSIAE-UHFFFAOYSA-N InChI=1S/C6H8O3/c1-3-5(7)6(8)9-4-2/h1,5,7H,4H2,2H3 CPD0-1604 cpd26242 MNXM37423 4-deoxypyridoxine 4-deoxypyridoxine C8H11NO2 153 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCc1cnc(c(c1C)O)C KKOWAYISKWGDBG-UHFFFAOYSA-N 65083 InChI=1S/C8H11NO2/c1-5-7(4-10)3-9-6(2)8(5)11/h3,10-11H,4H2,1-2H3 CPD0-1605 cpd26243 MNXM58143 isopropyl 6-O-acetyl-beta-D-thiogalactopyranoside isopropyl 6-O-acetyl-beta-D-thiogalactopyranoside C11H20O6S 280 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(S[CH]1O[CH](COC(=O)C)[CH]([CH]([CH]1O)O)O)C FFDHEYRMBJMAPH-UHFFFAOYSA-N InChI=1S/C11H20O6S/c1-5(2)18-11-10(15)9(14)8(13)7(17-11)4-16-6(3)12/h5,7-11,13-15H,4H2,1-3H3 CPD0-1607 cpd26244 MNXM157715 MnSO4 MnSO4 null 150.996 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)[O-].[Mn] SQQMAOCOWKFBNP-UHFFFAOYSA-L 86360 InChI=1S/Mn.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2 CPD0-1608 cpd26245 MNXM32020 1,10-phenanthroline N10-oxide 1,10-phenanthroline N10-oxide C12H8N2O 196 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=n1cccc2c1c1ncccc1cc2 InChI=1S/C12H8N2O/c15-14-8-2-4-10-6-5-9-3-1-7-13-11(9)12(10)14/h1-8H/CRV:14.5 CPD0-1609 cpd26246 MNXM37418 4-deoxy-D-glucarate 4-deoxy-D-glucarate C6H8O7 194 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](C[C@@H]([C@H](C(=O)[O-])O)O)O WZLURCXZSPTANB-YVZJFKFKSA-L InChI=1S/C6H10O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2-4,7-9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,3-,4+/m0/s1 CPD0-1612 cpd26247 MNXM89208 xylarohydroxamate xylarohydroxamate C5H8NO7 195 ModelSEED -1 1 0 null 0 10000000 10000000 null null null ONC(=O)[C@H]([C@@H]([C@H](C(=O)[O-])O)O)O DMGBHBFPSRKPBV-XZIMBLGRSA-L InChI=1S/C5H9NO7/c7-1(3(9)5(11)12)2(8)4(10)6-13/h1-3,7-9,13H,(H,6,10)(H,11,12)/p-2/t1-,2-,3+/m0/s1 CPD0-1613 cpd26248 MNXM89498 2-methylaspartate 2-methylaspartate C5H8NO4 147 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC(C(=O)[O-])([NH3+])C CWAYDJFPMMUKOI-UHFFFAOYSA-M InChI=1S/C5H9NO4/c1-5(6,4(9)10)2-3(7)8/h2,6H2,1H3,(H,7,8)(H,9,10)/p-1 CPD0-1614 cpd26249 MNXM81253 S-2,3-dicarboxyaziridine S-2,3-dicarboxyaziridine C4H3NO4 131 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]1N[CH]1C(=O)[O-] IFCCPDAHQDGHMH-UHFFFAOYSA-M InChI=1S/C4H5NO4/c6-3(7)1-2(5-1)4(8)9/h1-2,5H,(H,6,7)(H,8,9)/p-1 CPD0-1616 cpd26250 MNXM63258 N-(phosphonacetyl)-L-aspartate N-(phosphonacetyl)-L-aspartate C6H7NO8P 255 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O=C(CP(=O)(O)[O-])N[C@H](C(=O)[O-])CC(=O)[O-] ZZKNRXZVGOYGJT-VKHMYHEASA-K 44789 InChI=1S/C6H10NO8P/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)/p-3/t3-/m0/s1 CPD0-1617 cpd26251 MNXM43039 aurovertin aurovertin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-1618 cpd26252 MNXM51859 efrapeptin efrapeptin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-1620 cpd26253 MNXM683498 Tetrafluoroaluminate anion Tetrafluoroaluminate anion AlF4 107 ModelSEED -1 1 0 null 0 10000000 10000000 null null null F[Al-](F)(F)F InChI=1S/Al.F4H4/h;4*1H/q+3;;;; cpd26254 MNXM38665 6-diazo-5-oxo-norvaline 6-diazo-5-oxo-norvaline null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-1628 cpd26255 MNXM40336 ADP-diglyceride ADP-diglyceride null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)O[C@@H](COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[O-])COC(=O)* CPD0-1630 cpd26256 MNXM39861 A9145C A9145C C15H22N7O5 379 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](CC[CH](/C=C\1/O[CH]([CH]([CH]1O)O)n1cnc2c1ncnc2N)[NH3+])[NH3+] YNKCTZQHSHSLNN-FPYGCLRLSA-O InChI=1S/C15H21N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h3-7,10-11,14,23-24H,1-2,16-17H2,(H,25,26)(H2,18,19,20)/p+1/b8-3+ CPD0-1631 cpd26257 MNXM56942 hydroxyquinoline N oxide hydroxyquinoline N oxide C9H7NO2 161 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cccc2c1n(=O)ccc2 InChI=1S/C9H7NO2/c11-8-5-1-3-7-4-2-6-10(12)9(7)8/h1-6,11H/CRV:10.5 CPD0-1633 cpd26258 MNXM531927 MgATP2 MgATP2 null 527.45703 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N.[Mg] CYYJCOXYBYJLIK-MCDZGGTQSA-N InChI=1S/C10H16N5O13P3.Mg/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);/q;+2/t4-,6-,7-,10-;/m1./s1 cpd26259 MNXM53792 formycin 5'-PO4 formycin 5'-PO4 C10H12N5O7P 347 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[CH]1[CH](O)[CH](O[CH]1c1[nH]nc2c1ncnc2N)COP(=O)([O-])[O-] PBAHXXBYQACZMA-UHFFFAOYSA-L InChI=1S/C10H14N5O7P/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(17)7(16)3(22-9)1-21-23(18,19)20/h2-3,7-9,16-17H,1H2,(H,14,15)(H2,11,12,13)(H2,18,19,20)/p-2 CPD0-1635 cpd26260 MNXM87939 trifluoroalanine trifluoroalanine C3H3F3NO2 143 ModelSEED -1 1 0 null 0 10000000 10000000 null null null N[CH](C(F)(F)F)C(=O)[O-] HMJQKIDUCWWIBW-UHFFFAOYSA-M InChI=1S/C3H4F3NO2/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H,8,9)/p-1 CPD0-1636 cpd26261 MNXM19749 N-alpha-acetyl-DL-norvaline N-alpha-acetyl-DL-norvaline C7H12NO3 159 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCC[CH](C(=O)[O-])NC(=O)C BSYFPUSAWVWWDG-UHFFFAOYSA-M InChI=1S/C7H13NO3/c1-3-4-6(7(10)11)8-5(2)9/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1 CPD0-1641 cpd26262 MNXM35337 2-Nitro-5-thiocyanobenzoic acid 2-Nitro-5-thiocyanobenzoic acid C8H3N2O4S 224 ModelSEED -1 1 0 null 0 10000000 10000000 null null null N#CSc1ccc(c(c1)C(=O)[O-])N(=O)=O InChI=1S/C8H4N2O4S/c9-4-15-5-1-2-7(10(13)14)6(3-5)8(11)12/h1-3H,(H,11,12)/CRV:10.5 CPD0-1642 cpd26263 MNXM63569 N-acetylmuramic acid-1-phosphate N-acetylmuramic acid-1-phosphate C11H17NO11P 373 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)O[C@H](C(=O)[O-])C)NC(=O)C DTSXRQWOCZUNPL-VUTRITGLSA-K InChI=1S/C11H20NO11P/c1-4(10(16)17)21-9-7(12-5(2)14)11(23-24(18,19)20)22-6(3-13)8(9)15/h4,6-9,11,13,15H,3H2,1-2H3,(H,12,14)(H,16,17)(H2,18,19,20)/p-3/t4-,6+,7+,8+,9+,11?/m0/s1 CPD0-1643 cpd26264 MNXM39263 8-aminoethyl-2,6-anhydro-3,8-dideoxy-D-glycero-D-talo-octonate 8-aminoethyl-2,6-anhydro-3,8-dideoxy-D-glycero-D-talo-octonate C8H15NO6 221 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]C[C@H]([C@H]1O[C@@H](C[C@H]([C@H]1O)O)C(=O)[O-])O JOMLPRUJCYAJKS-XUUWZHRGSA-N InChI=1S/C8H15NO6/c9-2-4(11)7-6(12)3(10)1-5(15-7)8(13)14/h3-7,10-12H,1-2,9H2,(H,13,14)/t3-,4-,5+,6-,7-/m1/s1 CPD0-1647 cpd26265 MNXM34834 2-amino-4-[(phosphonomethyl)hydroxy-phosphinyl]butanoate 2-amino-4-[(phosphonomethyl)hydroxy-phosphinyl]butanoate C4H9NO7P2 247 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](CP(=O)(CP(=O)(O)[O-])[O-])[NH3+] UXBKWDOSNBQQLQ-UHFFFAOYSA-L InChI=1S/C4H11NO7P2/c5-3(4(6)7)1-13(8,9)2-14(10,11)12/h3H,1-2,5H2,(H,6,7)(H,8,9)(H2,10,11,12)/p-2 CPD0-1650 cpd26266 MNXM157964 MgADP MgADP null 448.485 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O)[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N.[Mg] SVSKFMJQWMZCRD-MCDZGGTQSA-L 87194;90993 InChI=1S/C10H15N5O10P2.Mg/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);/q;+2/p-2/t4-,6-,7-,10-;/m1./s1 CPD0-1651 cpd26267 MNXM63028 N(6)-methylformycin A N(6)-methylformycin A C11H15N5O4 281 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1O[C@@H]([C@H]([C@H]1O)O)c1nnc2c1ncn(c2N)C MZVZLZFBHQNYSK-FUNCZZAOSA-N InChI=1S/C11H15N5O4/c1-16-3-13-5-6(14-15-7(5)11(16)12)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2,12H2,1H3/t4-,8-,9-,10+/m0/s1 CPD0-1653 cpd26268 MNXM61118 D-Mannonamide D-Mannonamide C6H13NO6 195 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H]([C@@H](C(=O)N)O)O)O)O JCZPMGDSEAFWDY-MBMOQRBOSA-N InChI=1S/C6H13NO6/c7-6(13)5(12)4(11)3(10)2(9)1-8/h2-5,8-12H,1H2,(H2,7,13)/t2-,3-,4+,5+/m1/s1 CPD0-1655 cpd26269 MNXM55217 2,3,4,5-tetrahydroxy-6-oxo-hexanamide 2,3,4,5-tetrahydroxy-6-oxo-hexanamide C6H11NO6 193 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1O[C@H](C(=O)N)[C@H]([C@@H]([C@H]1O)O)O VOIFKEWOFUNPBN-QIUUJYRFSA-N 32323 InChI=1S/C6H11NO6/c7-5(11)4-2(9)1(8)3(10)6(12)13-4/h1-4,6,8-10,12H,(H2,7,11)/t1-,2-,3+,4-,6+/m0/s1 CPD0-1656 cpd26270 MNXM89474 AA AA C8H18N4 168 ModelSEED 2 1 0 null 0 10000000 10000000 null null null C=C=C[CH](CCCNC(=[NH2+])N)[NH3+] JCEZJHOHMHDSJO-UHFFFAOYSA-P 29768;422506;5693733 InChI=1S/C8H16N4/c1-2-4-7(9)5-3-6-12-8(10)11/h4,7H,1,3,5-6,9H2,(H4,10,11,12)/p+2 CPD0-1659 cpd26271 MNXM89475 EA EA C7H16N4 154 ModelSEED 2 1 0 null 0 10000000 10000000 null null null C#C[CH](CCCNC(=[NH2+])N)[NH3+] VPTPVJMIJOZPON-UHFFFAOYSA-P InChI=1S/C7H14N4/c1-2-6(8)4-3-5-11-7(9)10/h1,6H,3-5,8H2,(H4,9,10,11)/p+2 CPD0-1660 cpd26272 MNXM89506 FMA FMA C6H17FN4 162 ModelSEED 2 1 0 null 0 10000000 10000000 null null null FC[CH](CCCNC(=[NH2+])N)[NH3+] SUJCPTTWZVYXRT-UHFFFAOYSA-P InChI=1S/C6H15FN4/c7-4-5(8)2-1-3-11-6(9)10/h5H,1-4,8H2,(H4,9,10,11)/p+2 CPD0-1661 cpd26273 MNXM89507 MFMA MFMA C7H16FN4O2 206 ModelSEED 1 1 0 null 0 10000000 10000000 null null null FCC(C(=O)[O-])(CCCNC(=[NH2+])N)[NH3+] ZAJPVQSJWGQONE-UHFFFAOYSA-O InChI=1S/C7H15FN4O2/c8-4-7(11,5(13)14)2-1-3-12-6(9)10/h1-4,11H2,(H,13,14)(H4,9,10,12)/p+1 CPD0-1662 cpd26274 MNXM89492 DFMA DFMA C7H14F2N4O2 224 ModelSEED 0 1 0 null 0 10000000 10000000 null null null FC(C(C(=O)[O-])(CCCNC(=[NH2+])N)N)F YEORLXJBCPPSOC-UHFFFAOYSA-O InChI=1S/C7H14F2N4O2/c8-4(9)7(12,5(14)15)2-1-3-13-6(10)11/h4H,1-3,12H2,(H,14,15)(H4,10,11,13)/p+1 CPD0-1663 cpd26275 MNXM31469 (E)-alpha-monofluoromethyl-3,4-dehydroarginine (E)-alpha-monofluoromethyl-3,4-dehydroarginine C7H14FN4O2 204 ModelSEED 1 1 0 null 0 10000000 10000000 null null null FC[C@@](C(=O)[O-])(/C=C/CNC(=[NH2+])N)[NH3+] UDWPEHOXJIIOEY-OWOJBTEDSA-O InChI=1S/C7H13FN4O2/c8-4-7(11,5(13)14)2-1-3-12-6(9)10/h1-2H,3-4,11H2,(H,13,14)(H4,9,10,12)/p+1/b2-1+ cpd26276 MNXM531889 methyl-alpha -D-glucoside methyl-alpha -D-glucoside C7H14O5 178 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](C)[C@@H]([C@H]([C@@H]1O)O)O VUWMDLRKEQUSPZ-XUUWZHRGSA-N InChI=1S/C7H14O5/c1-3-5(9)7(11)6(10)4(2-8)12-3/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1 cpd26277 MNXM74975 phenyl-alpha-D-glucoside phenyl-alpha-D-glucoside C12H16O6 256 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](Oc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O NEZJDVYDSZTRFS-ZIQFBCGOSA-N InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12+/m1/s1 CPD0-1668 cpd26278 MNXM89515 beta -methyl maltoside beta -methyl maltoside C13H24O11 356 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC)[C@@H]([C@H]([CH]1O[CH]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O FHNIYFZSHCGBPP-BCSARIKRSA-N InChI=1S/C13H24O11/c1-21-12-10(20)8(18)11(5(3-15)23-12)24-13-9(19)7(17)6(16)4(2-14)22-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7+,8-,9-,10-,11?,12-,13?/m1/s1 CPD0-1669 cpd26279 MNXM45639 carboxymethyl-CoA carboxymethyl-CoA C23H33N7O18P3S 825 ModelSEED -5 1 0 null 0 10000000 10000000 null null null O=C(NCCSCC(=O)[O-])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O OBUOSIHPWVNVJN-GRFIIANRSA-I InChI=1S/C23H38N7O18P3S/c1-23(2,18(35)21(36)26-4-3-13(31)25-5-6-52-8-14(32)33)9-45-51(42,43)48-50(40,41)44-7-12-17(47-49(37,38)39)16(34)22(46-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,25,31)(H,26,36)(H,32,33)(H,40,41)(H,42,43)(H2,24,27,28)(H2,37,38,39)/p-5/t12-,16-,17-,18+,22-/m1/s1 CPD0-1673 cpd26280 MNXM16416 butyrylcholine butyrylcholine C9H20NO2 174 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCCC(=O)OCC[N+](C)(C)C HMDB13223 InChI=1S/C9H20NO2/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1/CRV:10+1 CPD0-1675 cpd26281 MNXM725767 TMAH TMAH null 91.152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[N+](C)(C)C.O InChI=1S/C4H12N.H2O/c1-5(2,3)4;/h1-4H3;1H2/q+1;/CRV:5+1; CPD0-1676 cpd26282 MNXM88042 trimethylacetaldehyde trimethylacetaldehyde C5H10O 86 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CC(C)(C)C FJJYHTVHBVXEEQ-UHFFFAOYSA-N InChI=1S/C5H10O/c1-5(2,3)4-6/h4H,1-3H3 CPD0-1678 cpd26283 MNXM48116 cycloheptadienyl cycloheptadienyl C11H10O5 224 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C=C(C(=O)[O-])O[C@H]1CCC=CC(=C1)C(=O)[O-] VJFDVDXXJRSPLZ-VIFPVBQESA-L InChI=1S/C11H12O5/c1-7(10(12)13)16-9-5-3-2-4-8(6-9)11(14)15/h2,4,6,9H,1,3,5H2,(H,12,13)(H,14,15)/p-2/t9-/m0/s1 CPD0-1681 cpd26284 MNXM75139 CPD0-1683 CPD0-1683 C4H6O6P 184 ModelSEED -3 1 0 null 0 10000000 10000000 null null null CC[CH](C(=O)[O-])OP(=O)([O-])[O-] OETAGSCBSKODFW-UHFFFAOYSA-K InChI=1S/C4H9O6P/c1-2-3(4(5)6)10-11(7,8)9/h3H,2H2,1H3,(H,5,6)(H2,7,8,9)/p-3 CPD0-1683 cpd26285 MNXM64034 BESPM BESPM C14H38N4 258 ModelSEED 4 1 0 null 0 10000000 10000000 null null null CC[NH2+]CCC[NH2+]CCCC[NH2+]CCC[NH2+]CC PGMIWVSHZMWSSI-UHFFFAOYSA-R 90282 InChI=1S/C14H34N4/c1-3-15-11-7-13-17-9-5-6-10-18-14-8-12-16-4-2/h15-18H,3-14H2,1-2H3/p+4 CPD0-1684 cpd26286 MNXM64035 BESPD BESPD C13H28N3O2 257 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCC(=O)NCCC[NH2+]CCCCNC(=O)CC LOGGQZPSIXJUSA-UHFFFAOYSA-O InChI=1S/C13H27N3O2/c1-3-12(17)15-10-6-5-8-14-9-7-11-16-13(18)4-2/h14H,3-11H2,1-2H3,(H,15,17)(H,16,18)/p+1 CPD0-1685 cpd26287 MNXM36820 3-undecyl-2-hydroxyl-1,4-naphthoquinone 3-undecyl-2-hydroxyl-1,4-naphthoquinone C22H30O2 326 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCC[CH]1C(=C)C(=O)c2c(C1=O)cccc2 ANINJZDEPNDTPH-UHFFFAOYSA-N InChI=1S/C22H30O2/c1-3-4-5-6-7-8-9-10-11-14-18-17(2)21(23)19-15-12-13-16-20(19)22(18)24/h12-13,15-16H,3-11,14H2,1-2H3 CPD0-1689 cpd26288 MNXM65120 L-Norvaline, 5-(aminoiminomethoxy)- L-Norvaline, 5-(aminoiminomethoxy)- C6H14N3O3 175 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](CCCOC(=[NH2+])N)[NH3+] WJGYUTHBDPPYCA-BYPYZUCNSA-O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-12-6(8)9/h4H,1-3,7H2,(H3,8,9)(H,10,11)/p+1/t4-/m0/s1 CPD0-1691 cpd26289 MNXM512018 FeCl3 FeCl3 Cl3Fe 164 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cl[Fe](Cl)Cl InChI=1S/Cl3H3.Fe/h3*1H;/q;;;+3 cpd26290 MNXM512017 FeCl2 FeCl2 Cl2Fe 128 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cl[Fe]Cl InChI=1S/Cl2H2.Fe/h2*1H;/q;;+2 cpd26291 MNXM123887 CoCl2 CoCl2 null 129.836 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null GVPFVAHMJGGAJG-UHFFFAOYSA-L 35696 InChI=1S/2ClH.Co/h2*1H;/q;;+2/p-2 CPD0-1695 cpd26292 MNXM158720 NiSO4 NiSO4 null 154.758 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)[O-].[Ni] LGQLOGILCSXPEA-UHFFFAOYSA-L 53001 InChI=1S/Ni.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2 CPD0-1696 cpd26293 MNXM48932 4,5-trans-dehydrolysine 4,5-trans-dehydrolysine C6H13N2O2 144 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]([NH3+])C/C=C/C[NH3+] XDEFUBWPXAOAME-OWOJBTEDSA-O InChI=1S/C6H12N2O2/c7-4-2-1-3-5(8)6(9)10/h1-2,5H,3-4,7-8H2,(H,9,10)/p+1/b2-1+ CPD0-1700 cpd26294 MNXM38064 5-chloro-2-propyl-3-[2''-(1H-tetrazol-5-ylmethyl)-[1,1',4',1'']terphenyl-4-yl]-3H-imidazo[4,5-b]pyridine 5-chloro-2-propyl-3-[2''-(1H-tetrazol-5-ylmethyl)-[1,1',4',1'']terphenyl-4-yl]-3H-imidazo[4,5-b]pyridine C29H23ClN7 504 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCc1nc2c(n1c1ccc(cc1)c1ccc(cc1)c1ccccc1Cc1n[nH]nn1)nc(cc2)Cl InChI=1S/C29H23ClN7/c1-2-5-28-31-25-16-17-26(30)32-29(25)37(28)23-14-12-20(13-15-23)19-8-10-21(11-9-19)24-7-4-3-6-22(24)18-27-33-35-36-34-27/h3-4,6-17H,2,5,18H2,1H3/q-1/CRV:34-1 CPD0-1708 cpd26295 MNXM37968 5-(chloromercuri)cytidine 5-(chloromercuri)cytidine C9H12ClHgN3O5 479 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc([Hg]Cl)c(nc1=O)N InChI=1S/C9H12N3O5.ClH.Hg/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;;/h2,4,6-8,13-15H,3H2,(H2,10,11,16);1H;/q;;+1/t4-,6-,7-,8-;;/m1../s1/CRV:1.3;; CPD0-1711 cpd26296 MNXM38181 5-mercuriocytidine 5-mercuriocytidine C9H12HgN3O5 443 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc([Hg])c(nc1=O)N InChI=1S/C9H12N3O5.Hg/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;/h2,4,6-8,13-15H,3H2,(H2,10,11,16);/t4-,6-,7-,8-;/m1./s1/CRV:1.3; CPD0-1712 cpd26297 MNXM489124 6-methyl-H2-pterin 6-methyl-H2-pterin C7H7N5O 177 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cnc2c(n1)c(=O)[nH]c(n2)N UDOGNMDURIJYQC-UHFFFAOYSA-O InChI=1S/C7H7N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H,1H3,(H3,8,9,11,12,13)/p+1 cpd26298 MNXM34864 2-amino-6-hydroxymethyl-7,7-dimethyl-7,8-dihydropteridin-4-one 2-amino-6-hydroxymethyl-7,7-dimethyl-7,8-dihydropteridin-4-one C9H13N5O2 223 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC1=Nc2c(NC1(C)C)nc([nH]c2=O)N JWNVZJZMJXISNG-UHFFFAOYSA-N 73981 InChI=1S/C9H13N5O2/c1-9(2)4(3-15)11-5-6(14-9)12-8(10)13-7(5)16/h15H,3H2,1-2H3,(H4,10,12,13,14,16) CPD0-1716 cpd26299 MNXM34862 2-amino-6-carboxamido-7,8-dihydropteridin-4-one 2-amino-6-carboxamido-7,8-dihydropteridin-4-one C7H8N6O2 208 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NC(=O)C1=Nc2c(NC1)nc([nH]c2=O)N DLTHRVDCJOFAHC-UHFFFAOYSA-O InChI=1S/C7H8N6O2/c8-4(14)2-1-10-5-3(11-2)6(15)13-7(9)12-5/h1H2,(H2,8,14)(H4,9,10,12,13,15)/p+1 CPD0-1717 cpd26300 MNXM50809 7,8-dihydropterin 7,8-dihydropterin C6H7N5O 165 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1nc2NCC=Nc2c(=O)[nH]1 38797 CPD0-1718 cpd26301 MNXM89260 YgjD degradation products YgjD degradation products null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-1719 cpd26302 MNXM51410 DMB-S-MMP DMB-S-MMP C10H18O3S 218 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)CCSC(=O)C(CC)(C)C OSAXTZWRAGDRFI-UHFFFAOYSA-N InChI=1S/C10H18O3S/c1-5-10(2,3)9(12)14-7-6-8(11)13-4/h5-7H2,1-4H3 CPD0-1720 cpd26303 MNXM507755 di(2-propylC5) di(2-propylC5) C19H36O5 344 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCC(C(=O)OC[C@@H](OC(=O)C(CCC)CCC)CO)CCC VRHHCIFJHPYESE-UHFFFAOYSA-N InChI=1S/C19H36O5/c1-5-9-15(10-6-2)18(21)23-14-17(13-20)24-19(22)16(11-7-3)12-8-4/h15-17,20H,5-14H2,1-4H3 cpd26304 MNXM32166 1,2-dioctanoyl-1,2,4-butanetriol 1,2-dioctanoyl-1,2,4-butanetriol C20H38O5 358 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC(=O)OC[CH](OC(=O)CCCCCCC)CCO CXBRRYLSQKWDHM-UHFFFAOYSA-N InChI=1S/C20H38O5/c1-3-5-7-9-11-13-19(22)24-17-18(15-16-21)25-20(23)14-12-10-8-6-4-2/h18,21H,3-17H2,1-2H3 CPD0-1760 cpd26305 MNXM32167 1,2-dioctanoyl-1,2,6-hexanetriol 1,2-dioctanoyl-1,2,6-hexanetriol C22H42O5 386 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC(=O)OC[CH](OC(=O)CCCCCCC)CCCCO OIZUFAJVECZZKT-UHFFFAOYSA-N InChI=1S/C22H42O5/c1-3-5-7-9-11-16-21(24)26-19-20(15-13-14-18-23)27-22(25)17-12-10-8-6-4-2/h20,23H,3-19H2,1-2H3 CPD0-1761 cpd26306 MNXM32165 1,2-dioctanoyl-1,2,3-butanetriol 1,2-dioctanoyl-1,2,3-butanetriol C20H38O5 358 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC(=O)OC[CH]([CH](O)C)OC(=O)CCCCCCC XZRNOEJHMMUVPM-UHFFFAOYSA-N InChI=1S/C20H38O5/c1-4-6-8-10-12-14-19(22)24-16-18(17(3)21)25-20(23)15-13-11-9-7-5-2/h17-18,21H,4-16H2,1-3H3 CPD0-1762 cpd26307 MNXM32169 1,2-dioctanoyl-3-methyl-1,2,3-butanetriol 1,2-dioctanoyl-3-methyl-1,2,3-butanetriol C21H40O5 372 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC(=O)OC[CH](C(O)(C)C)OC(=O)CCCCCCC KRHZSXCZZKOXLQ-UHFFFAOYSA-N InChI=1S/C21H40O5/c1-5-7-9-11-13-15-19(22)25-17-18(21(3,4)24)26-20(23)16-14-12-10-8-6-2/h18,24H,5-17H2,1-4H3 CPD0-1763 cpd26308 MNXM34463 2,3-dioctanoylglyceramide 2,3-dioctanoylglyceramide C19H35NO5 357 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC(=O)OC[CH](C(=O)N)OC(=O)CCCCCCC SQCGUQKRQFIHJL-UHFFFAOYSA-N InChI=1S/C19H35NO5/c1-3-5-7-9-11-13-17(21)24-15-16(19(20)23)25-18(22)14-12-10-8-6-4-2/h16H,3-15H2,1-2H3,(H2,20,23) CPD0-1807 cpd26309 MNXM32168 1,2-dioctanoyl-1-amino-2,3-propanediol 1,2-dioctanoyl-1-amino-2,3-propanediol C19H37NO4 343 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC(=O)NC[CH](OC(=O)CCCCCCC)CO KGDBSAYTYOBZHB-UHFFFAOYSA-N InChI=1S/C19H37NO4/c1-3-5-7-9-11-13-18(22)20-15-17(16-21)24-19(23)14-12-10-8-6-4-2/h17,21H,3-16H2,1-2H3,(H,20,22) CPD0-1808 cpd26310 MNXM32123 1,2-di-S-octyl-1,2-dimercapto-3-propanol 1,2-di-S-octyl-1,2-dimercapto-3-propanol C19H40OS2 348 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCSC[CH](SCCCCCCCC)CO QFABSLRCNMGQBZ-UHFFFAOYSA-N InChI=1S/C19H40OS2/c1-3-5-7-9-11-13-15-21-18-19(17-20)22-16-14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3 CPD0-1809 cpd26311 MNXM32121 1,2-di-O-octylglycerol 1,2-di-O-octylglycerol C19H40O3 316 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCOC[CH](OCCCCCCCC)CO QWHKYVBQPAUEPF-UHFFFAOYSA-N InChI=1S/C19H40O3/c1-3-5-7-9-11-13-15-21-18-19(17-20)22-16-14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3 CPD0-1810 cpd26312 MNXM32871 1-monopalmitoylethylene glycol 1-monopalmitoylethylene glycol C18H36O3 300 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)OCCO BXCRLBBIZJSWNS-UHFFFAOYSA-N InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)21-17-16-19/h19H,2-17H2,1H3 CPD0-1811 cpd26313 MNXM12267 2-mono-C18:1 2-mono-C18:1 C22H42O4 370 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO UPWGQKDVAURUGE-KTKRTIGZSA-N HMDB11537 73990;75338 InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9- CPD0-1812 cpd26314 MNXM32294 1,3-diC8 1,3-diC8 C18H34O5 330 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC(=O)OC[CH](OC(=O)CCCCCCC)O LMTGVXSPSZPIKA-UHFFFAOYSA-N InChI=1S/C18H34O5/c1-3-5-7-9-11-13-16(19)22-15-18(21)23-17(20)14-12-10-8-6-4-2/h18,21H,3-15H2,1-2H3 CPD0-1815 cpd26315 MNXM32293 1,3-dioctanoyl-1,2,3-butanetriol 1,3-dioctanoyl-1,2,3-butanetriol C20H38O5 358 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCC(=O)O[CH]([CH](OC(=O)CCCCCCC)O)C SRFVRYYBZCVQMB-UHFFFAOYSA-N InChI=1S/C20H38O5/c1-4-6-8-10-12-14-15-18(21)24-17(3)20(23)25-19(22)16-13-11-9-7-5-2/h17,20,23H,4-16H2,1-3H3 CPD0-1816 cpd26316 MNXM37831 5'-O-[N-(L-glutamyl)-sulfamoyl] adenosine 5'-O-[N-(L-glutamyl)-sulfamoyl] adenosine C15H20N7O9S 475 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H](C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)N InChI=1S/C15H21N7O9S/c16-6(1-2-8(23)24)14(27)21-32(28,29)30-3-7-10(25)11(26)15(31-7)22-5-20-9-12(17)18-4-19-13(9)22/h4-7,10-11,15,25-26H,1-3,16H2,(H,21,27)(H,23,24)(H2,17,18,19)/t6-,7+,10+,11+,15+/m0/s1/CRV:32.6 CPD0-1883 cpd26317 MNXM55243 glutamyl-beta-ketophosphonate-adenosine glutamyl-beta-ketophosphonate-adenosine C16H22N6O9P 474 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H](C(=O)CP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[NH3+] XONBYASEUCHRHI-SWHQBSNRSA-M InChI=1S/C16H23N6O9P/c17-7(1-2-10(24)25)8(23)4-32(28,29)30-3-9-12(26)13(27)16(31-9)22-6-21-11-14(18)19-5-20-15(11)22/h5-7,9,12-13,16,26-27H,1-4,17H2,(H,24,25)(H,28,29)(H2,18,19,20)/p-1/t7-,9+,12+,13+,16+/m0/s1 CPD0-1884 cpd26318 MNXM14109 2-hydroxyethyldisulfide 2-hydroxyethyldisulfide C4H10O2S2 154 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCCSSCCO KYNFOMQIXZUKRK-UHFFFAOYSA-N 43136;32887;43132 InChI=1S/C4H10O2S2/c5-1-3-7-8-4-2-6/h5-6H,1-4H2 CPD0-1885 cpd26319 MNXM49209 desulfo-CoA desulfo-CoA C18H27N6O15P3 664 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O DSYZMEXSGCGBHR-DDYRZRJDSA-J InChI=1S/C18H31N6O15P3/c1-4-20-16(27)13(26)18(2,3)6-36-42(33,34)39-41(31,32)35-5-9-12(38-40(28,29)30)11(25)17(37-9)24-8-23-10-14(19)21-7-22-15(10)24/h7-9,11-13,17,25-26H,4-6H2,1-3H3,(H,20,27)(H,31,32)(H,33,34)(H2,19,21,22)(H2,28,29,30)/p-4/t9-,11-,12-,13+,17-/m1/s1 CPD0-1889 cpd26320 MNXM89533 gamma-Glu-Ala-Gly-CHO gamma-Glu-Ala-Gly-CHO C10H17N3O5 259 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CCNC(=O)[CH](NC(=O)CC[CH](C(=O)[O-])[NH3+])C WHCOESQZMYXDSU-UHFFFAOYSA-N InChI=1S/C10H17N3O5/c1-6(9(16)12-4-5-14)13-8(15)3-2-7(11)10(17)18/h5-7H,2-4,11H2,1H3,(H,12,16)(H,13,15)(H,17,18) CPD0-1891 cpd26321 MNXM491041 AcNADH AcNADH C22H28N6O14P2 664 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1[N+]1=C[CH](C=CC1)C(=O)C)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[O-] CIWXCGUGRDQCHH-CXMVDIQUSA-L 74521 InChI=1S/C22H30N6O14P2/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(31)18(33)22(41-13)28-9-26-14-19(23)24-8-25-20(14)28/h2,4-5,8-9,12-13,15-18,21-22,30-33H,3,6-7H2,1H3,(H,34,35)(H,36,37)(H2,23,24,25)/p-2/t12-,13?,15-,16-,17-,18-,21-,22?/m1/s1 cpd26322 MNXM51406 DL-o-phenylalanine DL-o-phenylalanine C9H10FNO2 183 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](Cc1ccccc1F)[NH3+] NYCRCTMDYITATC-UHFFFAOYSA-N InChI=1S/C9H10FNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13) CPD0-1901 cpd26323 MNXM4425 8-oxo-7,8-dihydro-2'-dGTP 8-oxo-7,8-dihydro-2'-dGTP C10H12N5O14P3 523 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])n1c(=O)[nH]c2c1nc(N)[nH]c2=O BUZOGVVQWCXXDP-VPENINKCSA-J HMDB11615 2395852 63220;63222;77896 InChI=1S/C10H16N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/p-4/t3-,4+,5+/m0/s1 C19967 8-HYDROXYDEOXYGUANOSINE-5-TRIPHOSPHAT;CPD0-1905 cpd26324 MNXM527912 2-{3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-aminopropanoylamino}(2S)-4-methylpentanoic acid 2-{3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-aminopropanoylamino}(2S)-4-methylpentanoic acid C14H23N3O6 329 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)/C=C/C(=O)NC[C@@H](C(=O)N[C@H](C(=O)[O-])CC(C)C)[NH3+] WMRULULWXGOKDR-VVMSLXPCSA-N 74323 InChI=1S/C14H23N3O6/c1-8(2)6-10(14(21)22)17-13(20)9(15)7-16-11(18)4-5-12(19)23-3/h4-5,8-10H,6-7,15H2,1-3H3,(H,16,18)(H,17,20)(H,21,22)/b5-4+/t9?,10-/m0/s1 cpd26325 MNXM483271 3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-((2S)-2,6-diaminohexanoylamino)propanoic acid 3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-((2S)-2,6-diaminohexanoylamino)propanoic acid C14H25N4O6 344 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])CNC(=O)/C=C/C(=O)OC SDVKJLYNAOLHBS-JFJMBRGZSA-O InChI=1S/C14H24N4O6/c1-24-12(20)6-5-11(19)17-8-10(14(22)23)18-13(21)9(16)4-2-3-7-15/h5-6,9-10H,2-4,7-8,15-16H2,1H3,(H,17,19)(H,18,21)(H,22,23)/p+1/b6-5+/t9-,10?/m0/s1 cpd26326 MNXM531765 3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-((2S)-2-amino-4-methylthiobutanoylamino)propanoic acid 3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-((2S)-2-amino-4-methylthiobutanoylamino)propanoic acid C13H21N3O6S 347 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCC[C@@H](C(=O)N[C@H](C(=O)[O-])CNC(=O)/C=C/C(=O)OC)[NH3+] HJYAHPUOQVTGHV-OSQTYMOCSA-N 74356 InChI=1S/C13H21N3O6S/c1-22-11(18)4-3-10(17)15-7-9(13(20)21)16-12(19)8(14)5-6-23-2/h3-4,8-9H,5-7,14H2,1-2H3,(H,15,17)(H,16,19)(H,20,21)/b4-3+/t8-,9?/m0/s1 cpd26327 MNXM588177 Norvalyl-N(3)-(4-methoxyfumaroyl)-2,3-diaminopropionic acid Norvalyl-N(3)-(4-methoxyfumaroyl)-2,3-diaminopropionic acid C13H22N3O6 315 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCC[C@@H](C(=O)N[C@H](C(=O)[O-])CNC(=O)/C=C/C(=O)OC)[NH3+] UIRYEXFXYYEJGD-MUNZNRDXSA-O InChI=1S/C13H21N3O6/c1-3-4-8(14)12(19)22-13(20)9(15)7-16-10(17)5-6-11(18)21-2/h5-6,8-9H,3-4,7,14-15H2,1-2H3,(H,16,17)/p+1/b6-5+/t8-,9-/m0/s1 cpd26328 MNXM589112 2-{3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-aminopropanoylamino}(2S)-3-phenylpropanoic acid 2-{3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-aminopropanoylamino}(2S)-3-phenylpropanoic acid C17H21N3O6 363 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)/C=C/C(=O)NC[C@@H](C(=O)N[C@H](C(=O)[O-])Cc1ccccc1)[NH3+] ZDSAILYUAITBJS-SSJPEIIJSA-N 74492 InChI=1S/C17H21N3O6/c1-26-15(22)8-7-14(21)19-10-12(18)16(23)20-13(17(24)25)9-11-5-3-2-4-6-11/h2-8,12-13H,9-10,18H2,1H3,(H,19,21)(H,20,23)(H,24,25)/b8-7+/t12?,13-/m0/s1 cpd26329 MNXM722429 2-{3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-aminopropanoylamino}(2S)-3-methylbutanoic acid 2-{3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-aminopropanoylamino}(2S)-3-methylbutanoic acid C13H21N3O6 315 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)/C=C/C(=O)NC[C@@H](C(=O)N[C@H](C(=O)[O-])C(C)C)[NH3+] JRYYPGRGZBRRME-FPWJMTENSA-N 74509 InChI=1S/C13H21N3O6/c1-7(2)11(13(20)21)16-12(19)8(14)6-15-9(17)4-5-10(18)22-3/h4-5,7-8,11H,6,14H2,1-3H3,(H,15,17)(H,16,19)(H,20,21)/b5-4+/t8?,11-/m0/s1 cpd26330 MNXM65059 nva-FMDB nva-FMDB null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-1912 cpd26331 MNXM722332 tyr-FMDP tyr-FMDP C17H21N3O7 379 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)/C=C/C(=O)NC[C@@H](C(=O)[O-])NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+] GHFSCLVMNYRWQP-LOJZCDLVSA-N 74501 InChI=1S/C17H21N3O7/c1-27-15(23)7-6-14(22)19-9-13(17(25)26)20-16(24)12(18)8-10-2-4-11(21)5-3-10/h2-7,12-13,21H,8-9,18H2,1H3,(H,19,22)(H,20,24)(H,25,26)/b7-6+/t12-,13?/m0/s1 cpd26332 MNXM55458 Gly-Sar Gly-Sar C5H10N2O3 146 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CN(C(=O)C[NH3+])C VYAMLSCELQQRAE-UHFFFAOYSA-N InChI=1S/C5H10N2O3/c1-7(3-5(9)10)4(8)2-6/h2-3,6H2,1H3,(H,9,10) glysar CPD0-1914 cpd26333 MNXM60724 lys-aminoxyAla lys-aminoxyAla null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-1915 cpd26334 MNXM59277 L-alanyl-L-alpha-thiophenylglycine L-alanyl-L-alpha-thiophenylglycine C11H14N2O3S 254 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH](C(=O)N[CH](C(=O)[O-])Sc1ccccc1)[NH3+] LKRSOYOILMFPEV-UHFFFAOYSA-N InChI=1S/C11H14N2O3S/c1-7(12)9(14)13-10(11(15)16)17-8-5-3-2-4-6-8/h2-7,10H,12H2,1H3,(H,13,14)(H,15,16) CPD0-1916 cpd26335 MNXM42856 AsSb2H3O6 AsSb2H3O6 H5AsO6Sb2 420 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[As]1O[Sb](O)O[Sb](O1)O InChI=1S/AsHO3.H4O2.O.Sb2/c2-1(3)4;;;;;/h2H;2*1H2;;;/q-2;;;;2*+2/CRV:3-1,4-1;;;;; CPD0-1918 cpd26336 MNXM81584 Sb3H3O6 Sb3H3O6 H3O6Sb3 468 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[Sb]1O[Sb](O)O[Sb](O1)O InChI=1S/H6O3.O3.Sb3/h3*1H2;;;;;;/q;;;;;;3*+1 CPD0-1919 cpd26337 MNXM42780 As2SbH3O6 As2SbH3O6 HAs2O6Sb 370 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-][As]1O[As]([O-])O[Sb](O1)O InChI=1S/As2H2O5.H2O.Sb/c3-1(4)7-2(5)6;;/h3,5H;1H2;/q-2;;+3/CRV:4-1,6-1;; CPD0-1920 cpd26338 MNXM64062 N3-propylcytosine N3-propylcytosine C7H12N3O 153 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCCn1c(N)ccnc1=O MSKNNRTVVNAMOF-UHFFFAOYSA-N InChI=1S/C7H11N3O/c1-2-5-10-6(8)3-4-9-7(10)11/h3-4,8H,2,5H2,1H3,(H,9,11) CPD0-1921 cpd26339 MNXM64040 N1-propyladenine N1-propyladenine C8H12N5 177 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCCn1cnc2c(c1N)ncn2 IEFLYQAPEBKDDO-UHFFFAOYSA-O InChI=1S/C8H10N5/c1-2-3-13-5-12-8-6(7(13)9)10-4-11-8/h4-5H,2-3H2,1H3,(H-,9,10,11)/q-1/p+1 CPD0-1922 cpd26340 MNXM64058 N3-hydroxyethylcytosine N3-hydroxyethylcytosine C6H10N3O2 155 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Nc1ccnc(=O)n1CCO MWGJBDOQBRTOHX-UHFFFAOYSA-N InChI=1S/C6H9N3O2/c7-5-1-2-8-6(11)9(5)3-4-10/h1-2,7,10H,3-4H2,(H,8,11) CPD0-1923 cpd26341 MNXM64059 N3-hydroxypropylcytosine N3-hydroxypropylcytosine C7H12N3O2 169 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Nc1ccnc(=O)n1CCCO ZWMBJPVBPFFIDQ-UHFFFAOYSA-N InChI=1S/C7H11N3O2/c8-6-2-3-9-7(12)10(6)4-1-5-11/h2-3,8,11H,1,4-5H2,(H,9,12) CPD0-1924 cpd26342 MNXM64038 N1-hydroxyethyladenine N1-hydroxyethyladenine C7H10N5O 179 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Nc1c2ncnc2ncn1CCO LJGRYZDIHWQATO-UHFFFAOYSA-O InChI=1S/C7H8N5O/c8-6-5-7(10-3-9-5)11-4-12(6)1-2-13/h3-4,13H,1-2H2,(H-,8,9,10)/q-1/p+1 CPD0-1925 cpd26343 MNXM64039 N1-hydroxypropyladenine N1-hydroxypropyladenine C8H12N5O 193 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Nc1c2ncnc2ncn1CCCO FHIARXCBPBJCEA-UHFFFAOYSA-O InChI=1S/C8H10N5O/c9-7-6-8(11-4-10-6)12-5-13(7)2-1-3-14/h4-5,14H,1-3H2,(H-,9,10,11)/q-1/p+1 CPD0-1926 cpd26344 MNXM34098 1-N6-ethenoadenine 1-N6-ethenoadenine C7H5N5 159 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1nc2c(n1)c1[nH]ccn1cn2 OGVOXGPIHFKUGM-UHFFFAOYSA-N 29146;42173;36689;42167 InChI=1S/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10) CPD0-1927 cpd26345 MNXM32875 1-N6-ethanoadenine 1-N6-ethanoadenine C7H7N5 161 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1nc2c(n1)c1NCCn1cn2 DFUOEJCUBHIKEH-UHFFFAOYSA-N InChI=1S/C7H7N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h3-4H,1-2H2,(H,9,10) cpd26346 MNXM36435 3-ethylcytosine 3-ethylcytosine C6H9N3O 139 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCn1c(N)ccnc1=O BOJJYWPYGHMXDH-UHFFFAOYSA-N 74029 InChI=1S/C6H9N3O/c1-2-9-5(7)3-4-8-6(9)10/h3-4H,2,7H2,1H3 CPD0-1929 cpd26347 MNXM64060 N3-methylthymine N3-methylthymine C6H8N2O2 140 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cn1c(=O)c(C)c[nH]c1=O IIDONYMEGWHGRU-UHFFFAOYSA-N 74766 InChI=1S/C6H8N2O2/c1-4-3-7-6(10)8(2)5(4)9/h3H,1-2H3,(H,7,10) CPD0-1930 cpd26348 MNXM8098 3-N4-ethenocytosine 3-N4-ethenocytosine C6H5N3O 135 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1nccc2n1cc[nH]2 GICKXGZWALFYHZ-UHFFFAOYSA-N 29147 InChI=1S/C6H5N3O/c10-6-8-2-1-5-7-3-4-9(5)6/h1-4H,(H,8,10) CPD0-1931 cpd26349 MNXM150072 N1-methylguanine N1-methylguanine C6H7N5O 165 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cn1c(N)nc2c(c1=O)[nH]cn2 RFLVMTUMFYRZCB-UHFFFAOYSA-N HMDB03282 21803 InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9) CPD0-1932 cpd26350 MNXM36407 3-deoxy-D-glucose 3-deoxy-D-glucose C6H12O5 164 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](O)[C@@H](C[C@@H]1O)O RJDIFQMDPPUATQ-JMSAOHGTSA-N InChI=1S/C6H12O5/c7-2-5-3(8)1-4(9)6(10)11-5/h3-10H,1-2H2/t3-,4+,5+,6?/m0/s1 CPD0-1936 cpd26351 MNXM36711 3-O-methyl-d-glucose 3-O-methyl-d-glucose C7H14O6 194 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]([CH]([CH]([CH](C=O)O)OC)O)O RMTFNDVZYPHUEF-XZBKPIIZSA-N 73918 InChI=1S/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h3-8,10-12H,2H2,1H3/t4-,5+,6-,7-/m1/s1 CPD0-1937 cpd26352 MNXM52702 ethidium ethidium C21H20N3 313 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCn1c(c2ccccc2)c2cc(N)ccc2c2c1cc(=[NH2+])cc2 QTANTQQOYSUMLC-UHFFFAOYSA-O 42478 InChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1 CPD0-1938 cpd26353 MNXM171180 (2S)-2-amino-4-methylsulfonylbutanoic acid (2S)-2-amino-4-methylsulfonylbutanoic acid C5H11NO4S 181 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](CCS(=O)(=O)C)[NH3+] InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/CRV:11.6 cpd26354 MNXM37347 4-aza-DL-leucine 4-aza-DL-leucine C5H12N2O2 132 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N[CH](C(=O)[O-])C[NH+](C)C KEZRWUUMKVVUPT-UHFFFAOYSA-N 88163 InChI=1S/C5H12N2O2/c1-7(2)3-4(6)5(8)9/h4H,3,6H2,1-2H3,(H,8,9) CPD0-1941 cpd26355 MNXM168068 L-Ala-D-Asp L-Ala-D-Asp C7H11N2O5 204 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@H](C(=O)[O-])NC(=O)[C@@H]([NH3+])C XAEWTDMGFGHWFK-IUYQGCFVSA-M InChI=1S/C7H12N2O5/c1-3(8)6(12)9-4(7(13)14)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)/p-1/t3-,4+/m0/s1 CPD0-1944 cpd26356 MNXM59266 L-Ala-D-Gln L-Ala-D-Gln C8H15N3O4 217 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[CH](C(=O)N)NC(=O)[CH]([NH3+])C NKUHWWPUOXOIIR-UHFFFAOYSA-N InChI=1S/C8H15N3O4/c1-4(9)8(15)11-5(7(10)14)2-3-6(12)13/h4-5H,2-3,9H2,1H3,(H2,10,14)(H,11,15)(H,12,13) CPD0-1945 cpd26357 MNXM527710 L-Ala-D-Met L-Ala-D-Met C8H16N2O3S 220 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCC[CH](C(=O)[O-])NC(=O)[CH]([NH3+])C FSHURBQASBLAPO-UHFFFAOYSA-N HMDB28693 InChI=1S/C8H16N2O3S/c1-5(9)7(11)10-6(8(12)13)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13) CPD0-1946 cpd26358 MNXM57225 Imidodiphosphoric acid Imidodiphosphoric acid H2NO6P2 177 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(NP(=O)([O-])[O-])[O-] 48497 CPD0-2041 cpd26359 MNXM488170 5-bromo-4-chloro-3-indoxyl phosphate-p-toluidine 5-bromo-4-chloro-3-indoxyl phosphate-p-toluidine null 417.626 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Brc1ccc2c(c1Cl)c(c[nH]2)P(=O)([O-])[O-].Cc1ccc(cc1)N HHPDZBQWWBSKNL-UHFFFAOYSA-N InChI=1S/C8H6BrClNO3P.C7H9N/c9-4-1-2-5-7(8(4)10)6(3-11-5)15(12,13)14;1-6-2-4-7(8)5-3-6/h1-3,11H,(H2,12,13,14);2-5H,8H2,1H3 cpd26360 MNXM527973 lipid IV lipid IV null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd26361 MNXM36579 1-Thioglycerol 1-Thioglycerol C3H8O2S 108 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH](CS)O PJUIMOJAAPLTRJ-UHFFFAOYSA-N 74537 InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2 CPD0-1951 cpd26362 MNXM155019 (R)-2-aminobutanoic acid (R)-2-aminobutanoic acid C4H9NO2 103 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]([NH3+])CC QWCKQJZIFLGMSD-GSVOUGTGSA-N HMDB00650 28797;20888;40433;40463;40527;4079 InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 C02261 CPD0-1952 cpd26363 MNXM32296 1,3-dioxo-2-isoindolineethanesulfonate 1,3-dioxo-2-isoindolineethanesulfonate C10H8NO5S 255 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1N(CCS(=O)(=O)[O-])C(=O)c2c1cccc2 InChI=1S/C10H9NO5S/c12-9-7-3-1-2-4-8(7)10(13)11(9)5-6-17(14,15)16/h1-4H,5-6H2,(H,14,15,16)/CRV:17.6 CPD0-1957 cpd26364 MNXM63878 4-methylmorpholine N-Oxide 4-methylmorpholine N-Oxide C5H12NO2 118 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C[N+]1(O)CCOCC1 LFTLOKWAGJYHHR-UHFFFAOYSA-N 52093 InChI=1S/C5H11NO2/c1-6(7)2-4-8-5-3-6/h2-5H2,1H3 CPD0-1961 cpd26365 MNXM88438 UDP-MurNAc-L-Ala-D-Glu-L-Lys-D-Ala-D-Ala UDP-MurNAc-L-Ala-D-Glu-L-Lys-D-Ala-D-Ala C40H64N10O25P2 1148 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [NH3+]CCCC[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](O[C@H]1[C@H](O)[C@@H](CO)O[CH]([C@@H]1NC(=O)C)OP(=O)(OP(=O)(OC[C@@H]1O[CH]([C@H]([C@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-])C)C)CCC(=O)N PWWCMVQDKUUTAE-KUVSETRVSA-J InChI=1S/C40H66N10O25P2/c1-16(32(58)45-18(3)38(63)64)44-35(61)21(8-6-7-12-41)48-36(62)22(9-10-25(42)53)47-33(59)17(2)43-34(60)19(4)71-31-27(46-20(5)52)39(73-23(14-51)29(31)56)74-77(68,69)75-76(66,67)70-15-24-28(55)30(57)37(72-24)50-13-11-26(54)49-40(50)65/h11,13,16-19,21-24,27-31,37,39,51,55-57H,6-10,12,14-15,41H2,1-5H3,(H2,42,53)(H,43,60)(H,44,61)(H,45,58)(H,46,52)(H,47,59)(H,48,62)(H,63,64)(H,66,67)(H,68,69)(H,49,54,65)/p-4/t16-,17+,18-,19-,21+,22-,23-,24+,27-,28+,29-,30+,31-,37?,39?/m1/s1 CPD0-1963 cpd26366 MNXM88439 UDP-MurNAC-L-ala-D-Glu-meso-DAP-D-ala-D-ala UDP-MurNAC-L-ala-D-Glu-meso-DAP-D-ala-D-ala null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-1964 cpd26367 MNXM50295 diacetyl-L-lys-D-ala-D-ala diacetyl-L-lys-D-ala-D-ala null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCCC[NH+]C(=C)C FQUDYXFTXAVIBS-BZPMIXESSA-N InChI=1S/C17H30N4O5/c1-10(2)18-9-7-6-8-14(21-13(5)22)16(24)19-11(3)15(23)20-12(4)17(25)26/h11-12,14,18H,1,6-9H2,2-5H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/t11-,12-,14+/m1/s1 CPD0-1965 cpd26368 MNXM50296 diacetyl-L-lys-D-ala-D-lac diacetyl-L-lys-D-ala-D-lac null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-1966 cpd26369 MNXM62266 MOLYBDENUM(VI) ION MOLYBDENUM(VI) ION Mo 96 ModelSEED 6 1 0 null 0 10000000 10000000 null null null [Mo+6] HCNGUXXTNNIKCQ-UHFFFAOYSA-N 49446;30510;49445 InChI=1S/Mo/q+6 CPD0-2009 cpd26370 MNXM35437 2-Pyridaldehyde 2-Pyridaldehyde C6H5NO 107 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=Cc1ccccn1 CSDSSGBPEUDDEE-UHFFFAOYSA-N 73012 InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H CPD0-2011 cpd26371 MNXM480638 2-Methylpyridine 1-oxide 2-Methylpyridine 1-oxide C6H7NO 109 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1ccccn1=O InChI=1S/C6H7NO/c1-6-4-2-3-5-7(6)8/h2-5H,1H3/CRV:7.5 cpd26372 MNXM40294 2-(6-Amino-1-oxy-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol 2-(6-Amino-1-oxy-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol C10H13N5O5 283 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncn(c2=N)O QHFLZHVITNUFMV-FLIBITNWSA-N InChI=1S/C10H13N5O5/c11-8-5-9(13-3-15(8)19)14(2-12-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10-11,16-19H,1H2/b11-8- cpd26373 MNXM64030 N-alpha-acetyl-arginine N-alpha-acetyl-arginine C8H16N4O3 216 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)N[CH](C(=O)[O-])CCCNC(=[NH2+])N SNEIUMQYRCDYCH-UHFFFAOYSA-N InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11) CPD0-2017 cpd26374 MNXM35876 2beta-deoxy Kdo 2beta-deoxy Kdo C8H13O7 222 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]([CH]1O[C@@H](C[C@H]([C@H]1O)O)C(=O)[O-])O ANWKOKWAJKGXFO-WLDMJGECSA-M InChI=1S/C8H14O7/c9-2-4(11)7-6(12)3(10)1-5(15-7)8(13)14/h3-7,9-12H,1-2H2,(H,13,14)/p-1/t3-,4-,5+,6-,7?/m1/s1 CPD0-2019 cpd26375 MNXM37321 4-amino-2-trifluoromethyl 5-hydroxymethylpyrimidine pyrophosphate 4-amino-2-trifluoromethyl 5-hydroxymethylpyrimidine pyrophosphate C6H6F3N3O7P2 353 ModelSEED -2 1 0 null 0 10000000 10000000 null null null Nc1nc(ncc1COP(=O)(OP(=O)(O)[O-])[O-])C(F)(F)F ZAZGFOBEAMGPBH-UHFFFAOYSA-L 42508 InChI=1S/C6H7F3N3O7P2/c7-6(8,9)5-11-1-3(4(10)12-5)2-18-21(16,17)19-20(13,14)15/h1H,2H2,(H4-,10,11,12,13,14,15,16,17)/q-1/p-2 CPD0-2020 cpd26376 MNXM723453 4-amino-2-methoxy-5-hydroxymethylpyrimidine pyrophosphate 4-amino-2-methoxy-5-hydroxymethylpyrimidine pyrophosphate C6H9N3O8P2 315 ModelSEED -2 1 0 null 0 10000000 10000000 null null null COc1ncc(c(n1)N)COP(=O)(OP(=O)(O)[O-])[O-] GEPXPOUBHUUUNX-UHFFFAOYSA-L InChI=1S/C6H11N3O8P2/c1-15-6-8-2-4(5(7)9-6)3-16-19(13,14)17-18(10,11)12/h2H,3H2,1H3,(H,13,14)(H2,7,8,9)(H2,10,11,12)/p-2 cpd26377 MNXM468494 2'-methoxythiamin pyrophosphate 2'-methoxythiamin pyrophosphate C12H17N4O8P2S 440 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1ncc(c(n1)N)C[n+]1csc(c1C)CCOP(=O)(OP(=O)(O)[O-])[O-] InChI=1S/C12H18N4O8P2S/c1-8-10(3-4-23-26(20,21)24-25(17,18)19)27-7-16(8)6-9-5-14-12(22-2)15-11(9)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/CRV:16+1,20-1 cpd26378 MNXM89536 gamma-thiomethyl glutamate gamma-thiomethyl glutamate C6H10NO4S 193 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CS[CH](C(=O)[O-])C[CH](C(=O)[O-])[NH3+] LBNSWLUTRJJRJP-UHFFFAOYSA-M 74129 InChI=1S/C6H11NO4S/c1-12-4(6(10)11)2-3(7)5(8)9/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1 CPD0-2023 cpd26379 MNXM35904 3'-dAMP 3'-dAMP C10H12N5O6P 331 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1C[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)([O-])[O-] XKFCKNDXVMFENB-BAJZRUMYSA-L InChI=1S/C10H14N5O6P/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(21-10)2-20-22(17,18)19/h3-6,10,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/p-2/t5-,6+,10+/m0/s1 CPD0-2026 cpd26380 MNXM66204 p-chlorophenylglyoxal p-chlorophenylglyoxal C8H5ClO2 168 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CC(=O)c1ccc(cc1)Cl XVVGBFGMWMOBLB-UHFFFAOYSA-N InChI=1S/C8H5ClO2/c9-7-3-1-6(2-4-7)8(11)5-10/h1-5H CPD0-2028 cpd26381 MNXM59044 keto-omega-methylpantoyl lactone keto-omega-methylpantoyl lactone null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-2029 cpd26382 MNXM55317 glycerophosphoinositol glycerophosphoinositol null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 36315;26040;35770 cpd26383 MNXM53630 2-Butenedioic acid, 2-fluoro-, (Z)- 2-Butenedioic acid, 2-fluoro-, (Z)- C4HFO4 134 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C=C(/C(=O)[O-])\F OISKHJXTRQPMQT-UPHRSURJSA-L InChI=1S/C4H3FO4/c5-2(4(8)9)1-3(6)7/h1H,(H,6,7)(H,8,9)/p-2/b2-1- CPD0-2038 cpd26384 MNXM526179 H3SbO3 H3SbO3 H3O3Sb 176 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[Sb](O)O InChI=1S/H6O3.Sb/h3*1H2;/q;;;+3 cpd26385 MNXM658 CPD0-2040 CPD0-2040 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-][As](O)O AQLMHYSWFMLWBS-UHFFFAOYSA-N HMDB11620 5696216 29242;29243;29866;13857;2846;49900;22635;49899 InChI=1S/AsH2O3/c2-1(3)4/h2-3H/q-1 C06697 aso3 CPD-763;CPD0-2040 cpd26386 MNXM54140 galactono-gamma-lactone galactono-gamma-lactone null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-2046 cpd26387 MNXM38662 6-deoxy-D-sorbose 6-deoxy-D-sorbose C6H12O5 164 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC(=O)[C@@H]([C@H]([C@H](O)C)O)O QZNPNKJXABGCRC-PYWDMBMJSA-N InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5+,6+/m1/s1 CPD0-2049 cpd26388 MNXM80496 quinonoid dihydro-(6H)-biopterin quinonoid dihydro-(6H)-biopterin C10H14N4O3 238 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH]([CH]([CH]1CNC2=NC(=CC(=O)C2=N1)N)O)O VOLPPYIYCGCKBU-UHFFFAOYSA-N InChI=1S/C10H14N4O3/c1-4(15)9(17)5-3-12-10-8(13-5)6(16)2-7(11)14-10/h2,4-5,9,15,17H,3,11H2,1H3,(H,12,14) CPD0-2050 cpd26389 MNXM80498 quinonoid dihydro-(6H)-neopterin quinonoid dihydro-(6H)-neopterin C9H13N5O4 255 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]([C@H]([C@@H]1CNC2=NC(=NC(=O)C2=N1)N)O)O OQQBPBZWMGTIFN-RPDRRWSUSA-N InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h3-4,6,15-17H,1-2H2,(H3,10,11,13,14,18)/t3-,4+,6-/m0/s1 CPD0-2051 cpd26390 MNXM681034 quinonoid dihydro-(6H)-monapterin quinonoid dihydro-(6H)-monapterin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd26391 MNXM52836 ethylpyruvate ethylpyruvate C5H8O3 116 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOC(=O)C(=O)C XXRCUYVCPSWGCC-UHFFFAOYSA-N HMDB31643 InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3 CPD0-2053 cpd26392 MNXM52838 ethylthioacetoacetate ethylthioacetoacetate C6H9O3S 162 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC(=O)CSCC JAIDCXNRJUFBSP-UHFFFAOYSA-M InChI=1S/C6H10O3S/c1-2-10-4-5(7)3-6(8)9/h2-4H2,1H3,(H,8,9)/p-1 CPD0-2054 cpd26393 MNXM37977 5-(4-hydroxyphenyl)-2,4-imidazolidinedione 5-(4-hydroxyphenyl)-2,4-imidazolidinedione C9H8N2O3 192 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1NC(=O)N[CH]1c1ccc(cc1)O UMTNMIARZPDSDI-UHFFFAOYSA-N InChI=1S/C9H8N2O3/c12-6-3-1-5(2-4-6)7-8(13)11-9(14)10-7/h1-4,7,12H,(H2,10,11,13,14) CPD0-2055 cpd26394 MNXM526010 Glycine, N-(N-L-gamma-glutamyl-L-alanyl)- Glycine, N-(N-L-gamma-glutamyl-L-alanyl)- C10H16N3O6 275 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(N[C@@H](C(=O)NCC(=O)[O-])C)CC[C@@H](C(=O)[O-])[NH3+] RPVCUZZJCXVVDW-WDSKDSINSA-M HMDB05766 InChI=1S/C10H17N3O6/c1-5(9(17)12-4-8(15)16)13-7(14)3-2-6(11)10(18)19/h5-6H,2-4,11H2,1H3,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1 cpd26395 MNXM478514 2-amino-4-hydroxy-6-(L-threo-1,2,3-trihydroxypropyl)-7,8-dihydropteridine 2-amino-4-hydroxy-6-(L-threo-1,2,3-trihydroxypropyl)-7,8-dihydropteridine C10H15N5O3 253 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[C@@H](C1=Nc2c(NC1)nc([nH]c2=O)N)[C@@H](CO)O QZOJYMPLANTYKQ-UJURSFKZSA-O InChI=1S/C10H15N5O3/c1-4(6(17)3-16)5-2-12-8-7(13-5)9(18)15-10(11)14-8/h4,6,16-17H,2-3H2,1H3,(H4,11,12,14,15,18)/p+1/t4-,6+/m0/s1 cpd26396 MNXM56925 hydroxyporphobilinogen hydroxyporphobilinogen C10H11NO5 227 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OCc1[nH]cc(c1CC(=O)[O-])CCC(=O)[O-] ZQZFCNFBJDTDFY-UHFFFAOYSA-L InChI=1S/C10H13NO5/c12-5-8-7(3-10(15)16)6(4-11-8)1-2-9(13)14/h4,11-12H,1-3,5H2,(H,13,14)(H,15,16)/p-2 CPD0-2058 cpd26397 MNXM34382 2,3,4-trihydroxybenzoate 2,3,4-trihydroxybenzoate C7H5O5 170 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1ccc(c(c1O)O)O BRRSNXCXLSVPFC-UHFFFAOYSA-M HMDB59964 88714 InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12)/p-1 CPD0-2059 cpd26398 MNXM34591 2,6-diaminopurine 2,6-diaminopurine C5H9N6 152 ModelSEED 1 1 0 null 0 10000000 10000000 null null null N[CH]1c2c(NC(=[NH+]1)N)nc[nH]2 VMBIKMLKDBHIRB-UHFFFAOYSA-O InChI=1S/C5H8N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1,3H,6H2,(H,8,9)(H3,7,10,11)/p+1 CPD0-2060 cpd26399 MNXM97022 ubiquinol(1) ubiquinol(1) C14H20O4 252 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(O)c(CC=C(C)C)c(c(c1OC)O)C TVLSKGDBUQMDPR-UHFFFAOYSA-N HMDB59661 InChI=1S/C14H20O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6,15-16H,7H2,1-5H3 CPD0-2061 cpd26400 MNXM487322 4-nitrophenyl-alpha-D-glucopyranoside 4-nitrophenyl-alpha-D-glucopyranoside C12H15NO8 301 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](Oc2ccc(cc2)N(=O)=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12+/m1/s1/CRV:13.5 cpd26401 MNXM4154 linoleic acid hydroperoxide linoleic acid hydroperoxide null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\[C@@H](/C=C\CCCCCCCC(=O)[O-])OO PLWDMWAXENHPLY-PDBSFCERSA-M HMDB62281 15657;10943;266;57467 InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/p-1/b14-11-,15-12-/t17-/m0/s1 C07338 CE6415 CPD0-2064 cpd26402 MNXM45467 (2S)-1-(3-Mercapto-2-methylpropionyl)-L-proline (2S)-1-(3-Mercapto-2-methylpropionyl)-L-proline C9H14NO3S 217 ModelSEED -1 1 0 null 0 10000000 10000000 null null null SC[C@H](C(=O)N1CCC[C@H]1C(=O)[O-])C FAKRSMQSSFJEIM-RQJHMYQMSA-M HMDB15328 3380 InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/p-1/t6-,7+/m1/s1 CPD0-2067 cpd26403 MNXM40500 ((1R)-1-((2S)-2-Aminopropionamido)ethyl)phosphonic acid ((1R)-1-((2S)-2-Aminopropionamido)ethyl)phosphonic acid C5H13N2O4P 196 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]P(=O)([C@@H](NC(=O)[C@@H]([NH3+])C)C)O BHAYDBSYOBONRV-IUYQGCFVSA-N InChI=1S/C5H13N2O4P/c1-3(6)5(8)7-4(2)12(9,10)11/h3-4H,6H2,1-2H3,(H,7,8)(H2,9,10,11)/t3-,4+/m0/s1 CPD0-2071 cpd26404 MNXM491831 beta-alanyl-lysyl-AMCA beta-alanyl-lysyl-AMCA C22H29N3O6 431 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]CCC(=C)[NH+][C@H](C(=O)[O-])CCCCNc1ccc2c(c1)oc(=O)c(c2C)CC(=O)[O-] WJCCUTGGAHHSGY-UHFFFAOYSA-N InChI=1S/C22H29N3O6/c1-13(8-9-23)25-18(21(28)29)5-3-4-10-24-15-6-7-16-14(2)17(12-20(26)27)22(30)31-19(16)11-15/h6-7,11,18,24-25H,1,3-5,8-10,12,23H2,2H3,(H,26,27)(H,28,29) cpd26405 MNXM531519 lysyl-Z-nitro-proline lysyl-Z-nitro-proline null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd26406 MNXM88435 UDP-diglyceride UDP-diglyceride null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)O[CH](COP(=O)(OP(=O)(OO[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-])COC(=O)* CPD0-2076 cpd26407 MNXM89499 alpha-methyl-glutamate alpha-methyl-glutamate C6H10NO4 161 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCC(C(=O)[O-])([NH3+])C QHSCIWIRXWFIGH-UHFFFAOYSA-M InChI=1S/C6H11NO4/c1-6(7,5(10)11)3-2-4(8)9/h2-3,7H2,1H3,(H,8,9)(H,10,11)/p-1 CPD0-2077 cpd26408 MNXM491678 aUMP aUMP C9H11N2O9P 324 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@H]1[C@@H](O)[C@@H](O[C@@H]1n1ccc(=O)[nH]c1=O)COP(=O)([O-])[O-] DJJCXFVJDGTHFX-PSQAKQOGSA-L InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m0/s1 CPD0-2080 cpd26409 MNXM64584 nicotinic acid N-oxide nicotinic acid N-oxide C6H4NO3 139 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=n1cccc(c1)C(=O)[O-] FJCFFCXMEXZEIM-UHFFFAOYSA-M 134763 InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)/p-1 CPD0-2082 cpd26410 MNXM484549 3-Pyridinecarboxamide, 1-oxide 3-Pyridinecarboxamide, 1-oxide C6H6N2O2 138 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=n1cccc(c1)C(=O)N InChI=1S/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9)/CRV:8.5 cpd26411 MNXM484429 3-Methylpyridine N-oxide 3-Methylpyridine N-oxide C6H7NO 109 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cccn(=O)c1 InChI=1S/C6H7NO/c1-6-3-2-4-7(8)5-6/h2-5H,1H3/CRV:7.5 cpd26412 MNXM37720 4-picoline N-oxide 4-picoline N-oxide C6H7NO 109 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1ccn(=O)cc1 InChI=1S/C6H7NO/c1-6-2-4-7(8)5-3-6/h2-5H,1H3/CRV:7.5 CPD0-2085 cpd26413 MNXM40295 adenosine-N1-oxide adenosine-N1-oxide C10H13N5O5 283 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cn(=O)c2c1ncnc2N InChI=1S/C10H13N5O5/c11-8-5-9(13-2-12-8)14(3-15(5)19)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1/CRV:15.5 CPD0-2086 cpd26414 MNXM680965 Pyridine oxide Pyridine oxide C5H5NO 95 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=n1ccccc1 InChI=1S/C5H6NO/c7-6-4-2-1-3-5-6/h1-5,7H/q+1/CRV:6+1 cpd26415 MNXM481330 2-Pyridinecarboxylic acid, 1-oxide 2-Pyridinecarboxylic acid, 1-oxide C6H4NO3 139 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1ccccn1=O InChI=1S/C6H5NO3/c8-6(9)5-3-1-2-4-7(5)10/h1-4H,(H,8,9)/CRV:7.5 cpd26416 MNXM74971 1,1'-sulfinyldibenzene 1,1'-sulfinyldibenzene C12H10OS 202 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=S(c1ccccc1)c1ccccc1 JJHHIJFTHRNPIK-UHFFFAOYSA-N InChI=1S/C12H10OS/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H CPD0-2089 cpd26417 MNXM19323 Benzene, (methylsulfinyl)- Benzene, (methylsulfinyl)- C7H8OS 140 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CS(=O)c1ccccc1 JXTGICXCHWMCPM-UHFFFAOYSA-N 134307;134310 InChI=1S/C7H8OS/c1-9(8)7-5-3-2-4-6-7/h2-6H,1H3 CPD0-2090 cpd26418 MNXM46954 cis-6-7-dimethyldihydro-(6H)-pterin cis-6-7-dimethyldihydro-(6H)-pterin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-2094 cpd26419 MNXM38872 6-methyldihydro-(6H)-pterin 6-methyldihydro-(6H)-pterin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-2095 cpd26420 MNXM50728 dihydro-(6H)-monapterin dihydro-(6H)-monapterin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-2096 cpd26421 MNXM56861 a hydroxy butyrate a hydroxy butyrate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 24684 cpd26422 MNXM525994 glycerol-1-amino-2-propanol glycerol-1-amino-2-propanol null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd26423 MNXM36011 3,4,-dihydroxybutylphosphonate 3,4,-dihydroxybutylphosphonate C4H10O5P 170 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[CH](CCP(=O)(O)[O-])O ZUCRMPBYWBAFDW-UHFFFAOYSA-M InChI=1S/C4H11O5P/c5-3-4(6)1-2-10(7,8)9/h4-6H,1-3H2,(H2,7,8,9)/p-1 CPD0-2099 cpd26424 MNXM724788 H4-MPt H4-MPt C9H15N5O4 257 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Nc1nc2NC[CH](Nc2c(=O)[nH]1)[C@@H]([C@H](CO)O)O XHIXPVCTDRNTTC-YQVKZWHSSA-O InChI=1S/C9H15N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h3-4,6,12,15-17H,1-2H2,(H4,10,11,13,14,18)/p+1/t3?,4-,6-/m0/s1 cpd26425 MNXM82890 succinate semialdehyde-thiamine diphosphate succinate semialdehyde-thiamine diphosphate C16H22N4O10P2S 526 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[CH](OP(=O)(OP(=O)(OCCc1sc[n+](c1C)Cc1cnc(nc1N)C)[O-])[O-])O InChI=1S/C16H24N4O10P2S/c1-10-13(33-9-20(10)8-12-7-18-11(2)19-16(12)17)5-6-28-31(24,25)30-32(26,27)29-15(23)4-3-14(21)22/h7,9,15,23H,3-6,8H2,1-2H3,(H4-,17,18,19,21,22,24,25,26,27)/CRV:20+1,26-1 CPD0-2102 cpd26427 MNXM150642 2-acyl-sn-glycero-3-phosphoglycerol (n-C18:0) 2-acyl-sn-glycero-3-phosphoglycerol (n-C18:0) C24H48O9P 512 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(OC[CH](CO)O)[O-])CO ZYKIFISVQNGKFE-UHFFFAOYSA-M HMDB61703 InChI=1S/C24H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)33-23(19-26)21-32-34(29,30)31-20-22(27)18-25/h22-23,25-27H,2-21H2,1H3,(H,29,30)/p-1 2agpg180 CPD0-2133 cpd26428 MNXM6607 1-acyl-sn-glycero-3-phosphoglycerol (n-C18:0) 1-acyl-sn-glycero-3-phosphoglycerol (n-C18:0) C24H48O9P 512 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@H](CO)O)[O-])O HFJVKBVEKQHVTO-XZOQPEGZSA-M HMDB61697 72827;73091 InChI=1S/C24H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h22-23,25-27H,2-21H2,1H3,(H,29,30)/p-1/t22-,23+/m0/s1 1agpg180 CPD0-2140 cpd26429 MNXM6603 1-acyl-sn-glycero-3-phosphoglycerol (n-C14:0) 1-acyl-sn-glycero-3-phosphoglycerol (n-C14:0) C20H40O9P 456 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@H](CO)O)[O-])O LUTDZDAPSDZVAL-RBUKOAKNSA-M 72826;73092 InChI=1S/C20H41O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)27-15-19(23)17-29-30(25,26)28-16-18(22)14-21/h18-19,21-23H,2-17H2,1H3,(H,25,26)/p-1/t18-,19+/m0/s1 1agpg140 CPD0-2143 cpd26430 MNXM32695 1-acyl-sn-glycero-3-phosphoglycerol (n-C12:0) 1-acyl-sn-glycero-3-phosphoglycerol (n-C12:0) C18H36O9P 428 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@H](CO)O)[O-])O IACXMECMZISNLR-UHFFFAOYSA-M InChI=1S/C18H37O9P/c1-2-3-4-5-6-7-8-9-10-11-18(22)25-13-17(21)15-27-28(23,24)26-14-16(20)12-19/h16-17,19-21H,2-15H2,1H3,(H,23,24)/p-1 1agpg120 CPD0-2144 cpd26431 MNXM32693 1-acyl-sn-glycero-3-phosphoethanolamine (n-C14:0) 1-acyl-sn-glycero-3-phosphoethanolamine (n-C14:0) C19H40NO7P 425 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCC[NH3+])[O-])O RPXHXZNGZBHSMJ-GOSISDBHSA-N HMDB11500 84299;85215 InChI=1S/C19H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)25-16-18(21)17-27-28(23,24)26-15-14-20/h18,21H,2-17,20H2,1H3,(H,23,24)/t18-/m1/s1 1agpe140 CPD0-2147 cpd26432 MNXM32692 1-acyl-sn-glycero-3-phosphoethanolamine (n-C12:0) 1-acyl-sn-glycero-3-phosphoethanolamine (n-C12:0) C17H36NO7P 397 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCC[NH3+])[O-])O IZDRGPDUDLWAGR-UHFFFAOYSA-N InChI=1S/C17H36NO7P/c1-2-3-4-5-6-7-8-9-10-11-17(20)23-14-16(19)15-25-26(21,22)24-13-12-18/h16,19H,2-15,18H2,1H3,(H,21,22) 1agpe120 CPD0-2148 cpd26433 MNXM722840 1-acyl-sn-glycero-3-phosphoethanolamine (n-C18:0) 1-acyl-sn-glycero-3-phosphoethanolamine (n-C18:0) C23H48NO7P 481 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCC[NH3+])[O-])O BBYWOYAFBUOUFP-JOCHJYFZSA-N HMDB11130 75036;83047 InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)/t22-/m1/s1 C21484 1agpe180 CPD0-2152 cpd26434 MNXM6605 1-acyl-sn-glycero-3-phosphoglycerol (n-C16:0) 1-acyl-sn-glycero-3-phosphoglycerol (n-C16:0) C22H44O9P 484 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@H](CO)O)[O-])O BVJSKAUUFXBDOB-LEWJYISDSA-M 72825;75158;75376;73093 InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/p-1/t20-,21+/m0/s1 1agpg160 CPD0-2162 cpd26435 MNXM34809 2-acyl-sn-glycero-3-phosphoethanolamine (n-C14:0) 2-acyl-sn-glycero-3-phosphoethanolamine (n-C14:0) C19H40NO7P 425 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(OCC[NH3+])[O-])CO DDUZNLUWXLYPCP-UHFFFAOYSA-N HMDB11470 InChI=1S/C19H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)27-18(16-21)17-26-28(23,24)25-15-14-20/h18,21H,2-17,20H2,1H3,(H,23,24) 2agpe140 CPD0-2165 cpd26436 MNXM767 (S)-3-hydroxytetradecanoyl-CoA (S)-3-hydroxytetradecanoyl-CoA C35H58N7O18P3S 993 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O OXBHKMHNDGRDCZ-STLSENOWSA-J HMDB03934 77276 27466;18754;400;62614 InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/t23-,24+,28+,29+,30-,34+/m0/s1 C05260 3htdcoa CPD0-2171 cpd26437 MNXM34739 2-14:0-lysoPG 2-14:0-lysoPG C20H40O9P 456 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(OC[C@H](CO)O)[O-])CO NHYJQQUDLXESED-UHFFFAOYSA-M InChI=1S/C20H41O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)29-19(15-22)17-28-30(25,26)27-16-18(23)14-21/h18-19,21-23H,2-17H2,1H3,(H,25,26)/p-1 2agpg140 CPD0-2173 cpd26438 MNXM34810 2-acyl-sn-glycero-3-phosphoethanolamine (n-C16:0) 2-acyl-sn-glycero-3-phosphoethanolamine (n-C16:0) C21H44NO7P 453 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(OCC[NH3+])[O-])CO CKPBBEOJHAPPBT-HXUWFJFHSA-N HMDB11473 131743;132926 InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1 2agpe160 CPD0-2177 cpd26439 MNXM34808 2-acyl-sn-glycero-3-phosphoethanolamine (n-C12:0) 2-acyl-sn-glycero-3-phosphoethanolamine (n-C12:0) C17H36NO7P 397 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCC(=O)O[C@@H](COP(=O)(OCC[NH3+])[O-])CO NPAZKTOOMVQLIH-UHFFFAOYSA-N InChI=1S/C17H36NO7P/c1-2-3-4-5-6-7-8-9-10-11-17(20)25-16(14-19)15-24-26(21,22)23-13-12-18/h16,19H,2-15,18H2,1H3,(H,21,22) 2agpe120 CPD0-2178 cpd26440 MNXM40227 acyl phosphatidylglycerol (n-C14:0) acyl phosphatidylglycerol (n-C14:0) C48H92O11P 876 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(OC[C@H](COC(=O)CCCCCCCCCCCCC)O)[O-])COC(=O)CCCCCCCCCCCCC HLSZVIULNVUBQI-YWPUXERESA-M InChI=1S/C48H93O11P/c1-4-7-10-13-16-19-22-25-28-31-34-37-46(50)55-40-44(49)41-57-60(53,54)58-43-45(59-48(52)39-36-33-30-27-24-21-18-15-12-9-6-3)42-56-47(51)38-35-32-29-26-23-20-17-14-11-8-5-2/h44-45,49H,4-43H2,1-3H3,(H,53,54)/p-1/t44-,45+/m0/s1 apg140 CPD0-2192 cpd26441 MNXM40226 acyl phosphatidylglycerol (n-C12:0) acyl phosphatidylglycerol (n-C12:0) C42H80O11P 792 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCC(=O)O[C@@H](COP(=O)(OC[C@H](COC(=O)CCCCCCCCCCC)O)[O-])COC(=O)CCCCCCCCCCC AJCVDIXUOBZCPE-ZESVVUHVSA-M InChI=1S/C42H81O11P/c1-4-7-10-13-16-19-22-25-28-31-40(44)49-34-38(43)35-51-54(47,48)52-37-39(53-42(46)33-30-27-24-21-18-15-12-9-6-3)36-50-41(45)32-29-26-23-20-17-14-11-8-5-2/h38-39,43H,4-37H2,1-3H3,(H,47,48)/p-1/t38-,39+/m0/s1 apg120 CPD0-2194 cpd26442 MNXM40229 acyl phosphatidylglycerol (n-C18:0) acyl phosphatidylglycerol (n-C18:0) C60H116O11P 1044 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)O)[O-])COC(=O)CCCCCCCCCCCCCCCCC WCMVNCVROQLVSH-JBQXKKLXSA-M InChI=1S/C60H117O11P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58(62)67-52-56(61)53-69-72(65,66)70-55-57(71-60(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-68-59(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h56-57,61H,4-55H2,1-3H3,(H,65,66)/p-1/t56-,57+/m0/s1 apg180 CPD0-2195 cpd26443 MNXM40228 acyl phosphatidylglycerol (n-C16:0) acyl phosphatidylglycerol (n-C16:0) C54H104O11P 960 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(OC[C@H](COC(=O)CCCCCCCCCCCCCCC)O)[O-])COC(=O)CCCCCCCCCCCCCCC BSAFHIMUDGXOPA-OKPYTHRESA-M InChI=1S/C54H105O11P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-52(56)61-46-50(55)47-63-66(59,60)64-49-51(65-54(58)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)48-62-53(57)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h50-51,55H,4-49H2,1-3H3,(H,59,60)/p-1/t50-,51+/m0/s1 apg160 CPD0-2197 cpd26444 MNXM48210 cyclopropane phosphatidylglycerol (dihexadec-9,10-cyclo-anoyl, n-C16:0 cyclo) cyclopropane phosphatidylglycerol (dihexadec-9,10-cyclo-anoyl, n-C16:0 cyclo) C40H74O10P 746 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCC[CH]1C[CH]1CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC[CH]1C[CH]1CCCCCC)COP(=O)(OC[C@H](CO)O)[O-] OBXHKDVMOWISFV-UHFFFAOYSA-M InChI=1S/C40H75O10P/c1-3-5-7-15-21-33-27-35(33)23-17-11-9-13-19-25-39(43)47-31-38(32-49-51(45,46)48-30-37(42)29-41)50-40(44)26-20-14-10-12-18-24-36-28-34(36)22-16-8-6-4-2/h33-38,41-42H,3-32H2,1-2H3,(H,45,46)/p-1 cpg160 CPD0-2202 cpd26445 MNXM474122 2-12:0-lysoPG 2-12:0-lysoPG C18H36O9P 428 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCC(=O)O[C@@H](COP(=O)(OC[C@H](CO)O)[O-])CO NTIFDVWQNKKARU-UHFFFAOYSA-M InChI=1S/C18H37O9P/c1-2-3-4-5-6-7-8-9-10-11-18(22)27-17(13-20)15-26-28(23,24)25-14-16(21)12-19/h16-17,19-21H,2-15H2,1H3,(H,23,24)/p-1 cpd26446 MNXM88339 two disacharide linked murein units, pentapeptide crosslinked tripeptide (A2pm->A2pm) (middle of chain) two disacharide linked murein units, pentapeptide crosslinked tripeptide (A2pm->A2pm) (middle of chain) C74H112N14O39 1824 ModelSEED -4 1 0 null 0 10000000 10000000 null null null OC[C@@H]1O[CH]2O[CH]3[CH](CO)OC=C([CH]3O[CH](C)C(=O)N[CH](C)C(=O)N[CH](CCC(=O)[O-])C(=O)N[CH](CCC[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](O[CH]3[C@@H]([CH](O[C@@H]1[C@H]([C@@H]2NC(=O)C)O)O[CH](CO)[CH]3O[CH]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1NC(=O)C)O)O)NC(=O)C)C)C)CCC(=O)[O-])CCC[CH](C(=O)[O-])[NH3+])C(=O)[O-])C(=O)N[CH](C(=O)N[CH](C(=O)[O-])C)C)NC(=O)C NWXIFLQOGBWFMT-DQUVNLNPSA-G InChI=1S/C74H116N14O39/c1-26(60(104)79-29(4)69(113)114)78-65(109)37-15-12-16-41(71(117)118)88-66(110)38(14-11-13-36(75)70(115)116)87-68(112)40(18-20-48(99)100)85-62(106)28(3)77-64(108)31(6)121-59-51(83-35(10)96)74(124-46(24-92)58(59)127-72-49(81-33(8)94)53(102)52(101)43(21-89)122-72)125-56-45(23-91)123-73(50(54(56)103)82-34(9)95)126-57-44(22-90)119-25-42(80-32(7)93)55(57)120-30(5)63(107)76-27(2)61(105)84-39(67(111)86-37)17-19-47(97)98/h25-31,36-41,43-46,49-59,72-74,89-92,101-103H,11-24,75H2,1-10H3,(H,76,107)(H,77,108)(H,78,109)(H,79,104)(H,80,93)(H,81,94)(H,82,95)(H,83,96)(H,84,105)(H,85,106)(H,86,111)(H,87,112)(H,88,110)(H,97,98)(H,99,100)(H,113,114)(H,115,116)(H,117,118)/p-7/t26?,27?,28?,29?,30?,31?,36?,37?,38?,39?,40?,41?,43-,44?,45-,46?,49-,50-,51-,52-,53-,54-,55?,56-,57?,58?,59?,72?,73?,74?/m0/s1 CPD0-2212 cpd26447 MNXM48208 cyclopropane phosphatidylethanolamine (dihexadec-9,10-cyclo-anoyl, n-C16:0 cyclo) cyclopropane phosphatidylethanolamine (dihexadec-9,10-cyclo-anoyl, n-C16:0 cyclo) C39H73NO8P 715 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCC[CH]1C[CH]1CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC[CH]1C[CH]1CCCCCC)COP(=O)(OCC[NH3+])[O-] DTFRUHREBAYLCS-UHFFFAOYSA-M InChI=1S/C39H74NO8P/c1-3-5-7-15-21-33-29-35(33)23-17-11-9-13-19-25-38(43)40(27-28-47-49(45,46)48-32-37(42)31-41)39(44)26-20-14-10-12-18-24-36-30-34(36)22-16-8-6-4-2/h33-37,41-42H,3-32H2,1-2H3,(H,45,46)/p-1 cpe160 CPD0-2216 cpd26448 MNXM48211 cyclopropane phosphatidylglycerol (dioctadec-11,12-cyclo-anoyl, n-C18:0 cyclo) cyclopropane phosphatidylglycerol (dioctadec-11,12-cyclo-anoyl, n-C18:0 cyclo) C44H82O10P 802 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCC[CH]1C[CH]1CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC[CH]1C[CH]1CCCCCC)COP(=O)(OC[C@H](CO)O)[O-] ACOSNNHXZDLJJE-UHFFFAOYSA-M InChI=1S/C44H83O10P/c1-3-5-7-19-25-37-31-39(37)27-21-15-11-9-13-17-23-29-43(47)51-35-42(36-53-55(49,50)52-34-41(46)33-45)54-44(48)30-24-18-14-10-12-16-22-28-40-32-38(40)26-20-8-6-4-2/h37-42,45-46H,3-36H2,1-2H3,(H,49,50)/p-1 cpg180 CPD0-2217 cpd26449 MNXM48209 cyclopropane phosphatidylethanolamine (dioctadec-11,12-cyclo-anoyl, n-C18:0 cyclo cyclopropane phosphatidylethanolamine (dioctadec-11,12-cyclo-anoyl, n-C18:0 cyclo C43H81NO8P 771 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCC[CH]1C[CH]1CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC[CH]1C[CH]1CCCCCC)COP(=O)(OCC[NH3+])[O-] HCFAHMIUAQMBSN-UHFFFAOYSA-M InChI=1S/C43H82NO8P/c1-3-5-7-19-25-37-33-39(37)27-21-15-11-9-13-17-23-29-42(47)44(31-32-51-53(49,50)52-36-41(46)35-45)43(48)30-24-18-14-10-12-16-22-28-40-34-38(40)26-20-8-6-4-2/h37-41,45-46H,3-36H2,1-2H3,(H,49,50)/p-1 cpe180 CPD0-2218 cpd26450 MNXM34811 2-acyl-sn-glycero-3-phosphoethanolamine (n-C18:0) 2-acyl-sn-glycero-3-phosphoethanolamine (n-C18:0) C23H48NO7P 481 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(OCC[NH3+])[O-])CO KIHAGWUUUHJRMS-JOCHJYFZSA-N HMDB11129 133144;133145 InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)/t22-/m1/s1 2agpe180 CPD0-2223 cpd26451 MNXM75103 Phosphatidylglycerophosphate (dihexadec-9-enoyl, n-C16:1) Phosphatidylglycerophosphate (dihexadec-9-enoyl, n-C16:1) C38H69O13P2 798 ModelSEED -3 1 0 null 0 10000000 10000000 null null null CCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C/CCCCCC)COP(=O)(OC[C@H](COP(=O)([O-])[O-])O)[O-] PTJJTQQVMKSSOK-WXUKJITCSA-K InChI=1S/C38H72O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)47-33-36(34-50-53(45,46)49-32-35(39)31-48-52(42,43)44)51-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,35-36,39H,3-12,17-34H2,1-2H3,(H,45,46)(H2,42,43,44)/p-3/b15-13+,16-14+ pgp161 CPD0-2230 cpd26452 MNXM1464 ferric aerobactin ferric aerobactin C22H36FeN4O13 620.392 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1N[CH](CCCCN2O[Fe]345(OC(C1)(CC(=O)N[CH](CCCCN(O4)C(=[O]5)C)C(=O)[O-])C(=O)O3)[O]=C2C)C(=O)[O-] KDHHWXGBNUCREU-HOTGVXAUSA-K HMDB04051 18157;13745;2499;58396 InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/p-3/t15-,16-/m0/s1 C05554 arbtn_fe3 AEROBACTIN;CPD0-2234 cpd26453 MNXM50280 2'-deoxy-N-6-hydroxylaminopurine triphosphate 2'-deoxy-N-6-hydroxylaminopurine triphosphate C10H13N5O13P3 507 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O/N=c/1\nc[nH]c2c1ncn2[C@H]1C[C@@H]([C@H](O1)COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])O ZARICQQUEGTEEV-RRKCRQDMSA-J InChI=1S/C10H16N5O13P3/c16-5-1-7(15-4-13-8-9(14-17)11-3-12-10(8)15)26-6(5)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-7,16-17H,1-2H2,(H,21,22)(H,23,24)(H,11,12,14)(H2,18,19,20)/p-4/t5-,6+,7+/m0/s1 CPD0-2250 cpd26454 MNXM89493 alpha-ethyl-L-glutamate alpha-ethyl-L-glutamate C7H12NO4 175 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC[C@@](C(=O)[O-])(CCC(=O)[O-])[NH3+] QFYBYZLHPIALCZ-ZETCQYMHSA-M InChI=1S/C7H13NO4/c1-2-7(8,6(11)12)4-3-5(9)10/h2-4,8H2,1H3,(H,9,10)(H,11,12)/p-1/t7-/m0/s1 CPD0-2267 cpd26455 MNXM88340 two disacharide linked murein units, tetrapeptide crosslinked tetrapeptide (A2pm->D-ala) (middle of chain) two disacharide linked murein units, tetrapeptide crosslinked tetrapeptide (A2pm->D-ala) (middle of chain) C74H112N14O39 1824 ModelSEED -4 1 0 null 0 10000000 10000000 null null null OC[CH]1O[CH]2O[CH]3[CH](CO)OC=C([CH]3O[CH](C)C(=O)N[CH](C)C(=O)N[CH](CCC(=O)[O-])C(=O)N[CH](CCC[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](O[CH]3[CH]([CH](O[CH]1[CH]([CH]2NC(=O)C)O)O[CH](CO)[CH]3O[CH]1O[CH](CO)[CH]([CH]([CH]1NC(=O)C)O)O)NC(=O)C)C)C)CCC(=O)[O-])CCC[CH](C(=O)[O-])[NH3+])C)C(=O)[O-])C(=O)N[CH](C(=O)[O-])C)NC(=O)C KGQATEQHQGANJW-UHFFFAOYSA-E InChI=1S/C74H116N14O39/c1-26-60(104)85-40(18-20-48(99)100)68(112)87-38(66(110)79-29(4)69(113)114)15-12-16-41(71(117)118)88-62(106)28(3)78-65(109)37(14-11-13-36(75)70(115)116)86-67(111)39(17-19-47(97)98)84-61(105)27(2)77-64(108)31(6)121-59-51(83-35(10)96)74(124-46(24-92)58(59)127-72-49(81-33(8)94)53(102)52(101)43(21-89)122-72)125-56-45(23-91)123-73(50(54(56)103)82-34(9)95)126-57-44(22-90)119-25-42(80-32(7)93)55(57)120-30(5)63(107)76-26/h25-31,36-41,43-46,49-59,72-74,89-92,101-103H,11-24,75H2,1-10H3,(H,76,107)(H,77,108)(H,78,109)(H,79,110)(H,80,93)(H,81,94)(H,82,95)(H,83,96)(H,84,105)(H,85,104)(H,86,111)(H,87,112)(H,88,106)(H,97,98)(H,99,100)(H,113,114)(H,115,116)(H,117,118)/p-9 CPD0-2270 cpd26456 MNXM42295 AP4-PL AP4-PL null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=Cc1c(cnc(c1O)C)COP(=O)(OP(=O)(OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[O-])[O-])[O-] CPD0-2275 cpd26457 MNXM55342 glycine ethyl ester glycine ethyl ester C4H10NO2 103 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCOC(=O)C[NH3+] NTNZTEQNFHNYBC-UHFFFAOYSA-O InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3/p+1 CPD0-2276 cpd26458 MNXM63967 N-propargylglycine N-propargylglycine C5H7NO2 113 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C#CC[NH2+]CC(=O)[O-] XSJLQGMTIHCDSS-UHFFFAOYSA-N InChI=1S/C5H7NO2/c1-2-3-6-4-5(7)8/h1,6H,3-4H2,(H,7,8) CPD-19547 cpd26459 MNXM57404 inner core oligosaccharide lipid A (E coli) inner core oligosaccharide lipid A (E coli) C145H251N2O74P4 3338 ModelSEED -11 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCC[C@H](CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[CH](COC2(C[CH](OC3(C[CH](OC4(C[CH](O)[CH]([CH](O4)[CH](CO)O)O)C(=O)O)[CH]([CH](O3)[CH](CO)O)O[CH]3O[CH](C)[CH]([CH]([CH]3O)O)O)C(=O)O)[CH]([CH](O2)[CH](CO)O)O[CH]2O[CH]([CH](CO)O)[CH]([CH]([CH]2O)O[CH]2O[CH]([CH](CO[CH]3O[CH]([CH](CO)O)[CH]([CH]([CH]3O)O)O)O)[CH]([CH]([CH]2O)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])C(=O)O)O[C@H]([C@@H]1NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC YKVGZDADLKRSPK-YRCDCJNSSA-C InChI=1S/C145H262N2O74P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-104(165)202-89(67-61-55-49-43-36-30-24-18-12-5)73-106(167)206-130-108(147-102(163)72-88(66-60-54-48-42-35-29-23-17-11-4)201-103(164)68-62-56-50-44-37-31-25-19-13-6)134(198-83-99-111(170)129(205-105(166)71-87(154)65-59-53-47-41-34-28-22-16-10-3)107(135(203-99)221-225(194,195)196)146-101(162)70-86(153)64-58-52-46-40-33-27-21-15-9-2)204-100(128(130)218-222(185,186)187)84-199-143(140(179)180)75-97(214-145(142(183)184)76-98(213-144(141(181)182)74-90(155)110(169)121(215-144)92(157)78-149)127(125(217-145)95(160)81-152)210-137-117(176)112(171)109(168)85(7)200-137)126(124(216-143)94(159)80-151)211-139-119(178)131(133(220-224(191,192)193)122(208-139)93(158)79-150)212-138-118(177)115(174)132(219-223(188,189)190)123(209-138)96(161)82-197-136-116(175)113(172)114(173)120(207-136)91(156)77-148/h85-100,107-139,148-161,168-178H,8-84H2,1-7H3,(H,146,162)(H,147,163)(H,179,180)(H,181,182)(H,183,184)(H2,185,186,187)(H2,188,189,190)(H2,191,192,193)(H2,194,195,196)/p-11/t85?,86-,87-,88-,89-,90?,91?,92?,93?,94?,95?,96?,97?,98?,99-,100?,107-,108-,109?,110?,111-,112?,113?,114?,115?,116?,117?,118?,119?,120?,121?,122?,123?,124?,125?,126?,127?,128-,129-,130-,131?,132?,133?,134-,135-,136?,137?,138?,139?,143?,144?,145?/m1/s1 icolipa CPD0-2295 cpd26460 MNXM527449 iodonium diphenyl chloride iodonium diphenyl chloride C12H8I 279 ModelSEED 1 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)[I]c1c2cccc1 InChI=1S/C12H8I/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H/q+1/CRV:13+1 cpd26461 MNXM36362 3-carboxybenzaldehyde 3-carboxybenzaldehyde C8H5O3 150 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=Cc1cccc(c1)C(=O)[O-] UHDNUPHSDMOGCR-UHFFFAOYSA-M InChI=1S/C8H6O3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H,(H,10,11)/p-1 CPD0-2303 cpd26462 MNXM45789 casuarine casuarine C8H16NO5 205 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1[NH+]2C[C@@H]([C@H]([C@@H]2[C@H]([C@@H]1O)O)O)O AXTGOJVKRHFYBT-XAZAIFFQSA-O InChI=1S/C8H15NO5/c10-2-3-6(12)8(14)5-7(13)4(11)1-9(3)5/h3-8,10-14H,1-2H2/p+1/t3-,4+,5-,6-,7-,8-/m1/s1 CPD0-2306 cpd26463 MNXM75101 phosphatidylglycerol (dihexadec-9-enoyl, n-C16:1) phosphatidylglycerol (dihexadec-9-enoyl, n-C16:1) C38H70O10P 718 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C/CCCCCC)COP(=O)(OC[C@H](CO)O)[O-] GHQNERCMPIDAAU-ANXSUKRNSA-M InChI=1S/C38H71O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,35-36,39-40H,3-12,17-34H2,1-2H3,(H,43,44)/p-1/b15-13+,16-14+/t35-,36?/m0/s1 pg161 CPD0-2330 cpd26464 MNXM34442 2,3-dihydroxybenzohydroxamoyl adenylate 2,3-dihydroxybenzohydroxamoyl adenylate C17H18N6O10P 498 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(ONC(=O)c2cccc(c2O)O)[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N LEWKVDPDYQQZGN-DMEFTLKTSA-L InChI=1S/C17H19N6O10P/c18-14-10-15(20-5-19-14)23(6-21-10)17-13(27)12(26)9(32-17)4-31-34(29,30)33-22-16(28)7-2-1-3-8(24)11(7)25/h1-3,5-6,9,12-13,17,24-27H,4H2,(H,22,28)(H,29,30)(H2,18,19,20)/p-2/t9-,12-,13-,17-/m1/s1 CPD0-2332 cpd26465 MNXM14123 2,3-dimethyl-1,4-naphthoquinone 2,3-dimethyl-1,4-naphthoquinone C12H10O2 186 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH]1C(=C)C(=O)c2c(C1=O)cccc2 LGFDNUSAWCHVJN-UHFFFAOYSA-N InChI=1S/C12H10O2/c1-7-8(2)12(14)10-6-4-3-5-9(10)11(7)13/h3-6H,1-2H3 CPD0-2337 cpd26466 MNXM51882 EII EII null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-2342 cpd26467 MNXM40262 adeninylpentylcobalamin adeninylpentylcobalamin C72H105CoN18O14P 1534 ModelSEED 4 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]2[C@@H]([C@@H]1OP(=O)(O)O[C@H](C)CNC(=O)CC[C@]1(/C/3=C(\C)/C4=N/C(=C\C5=N/C(=C(\C6=N[C@]([C@H](N3[Co](n3cn2c2cc(C)c(cc32)C)CCCCCn2cnc3c2ncnc3N)[C@@H]1CC(=O)N)(C)[C@@](C)(CC(=O)N)[C@@H]6CCC(=O)N)/C)/[C@@]([C@@H]5CCC(=O)N)(C)CC(=O)N)/C([C@@H]4CCC(=O)N)(C)C)C)O InChI=1S/C62H90N13O14P.C10H14N5.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2-3-4-5-15-7-14-8-9(11)12-6-13-10(8)15;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);6-7H,1-5H2,(H2,11,12,13);/q;;+2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1/CRV:;1.3; CPD0-2347 cpd26468 MNXM8462 CPD0-2350 CPD0-2350 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-2350 cpd26469 MNXM8463 CPD0-2351 CPD0-2351 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-2351 cpd26470 MNXM6226 CPD0-2352 CPD0-2352 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-2352 cpd26471 MNXM8464 CPD0-2353 CPD0-2353 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-2353 cpd26472 MNXM7207 CPD0-2354 CPD0-2354 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-2354 cpd26473 MNXM51068 dioctylamine dioctylamine C16H36N 241 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCCCCCCC[NH2+]CCCCCCCC LAWOZCWGWDVVSG-UHFFFAOYSA-O 132284 InChI=1S/C16H35N/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3/p+1 CPD0-2355 cpd26474 MNXM59740 La3+ La3+ La 138.905 ModelSEED 3 1 0 null 0 10000000 10000000 null null null [La+3] CZMAIROVPAYCMU-UHFFFAOYSA-N 49701;37235;49700 InChI=1S/La/q+3 CPD0-2356 cpd26475 MNXM38934 6-phosphonouridine 5'-monophosphate 6-phosphonouridine 5'-monophosphate C9H11N2O12P2 404 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1n1c(=O)[nH]c(=O)cc1P(=O)(O)[O-])COP(=O)([O-])[O-] UOHNQAKDCVUDFE-YXZULKJRSA-J InChI=1S/C9H14N2O12P2/c12-4-1-5(24(16,17)18)11(9(15)10-4)8-7(14)6(13)3(23-8)2-22-25(19,20)21/h1,3,6-8,13-14H,2H2,(H,10,12,15)(H2,16,17,18)(H2,19,20,21)/p-4/t3-,6-,7-,8-/m1/s1 CPD0-2358 cpd26476 MNXM50730 dihydrooxonate dihydrooxonate C4H4N3O4 159 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1NC(=O)NC(N1)C(=O)[O-] IRFZLMWJJPULRF-UHFFFAOYSA-M 44725;30862;44723 InChI=1S/C4H5N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h1H,(H,8,9)(H3,5,6,7,10,11)/p-1 CPD0-2359 cpd26477 MNXM60183 linoleic acid peroxide linoleic acid peroxide null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-2361 cpd26478 MNXM39851 A-aminopropionaldehyde A-aminopropionaldehyde null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-2368 cpd26479 MNXM487081 4-hydroxy-L-allo-threonine 4-hydroxy-L-allo-threonine C4H9NO4 135 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]([C@@H](C(=O)[O-])[NH3+])O JBNUARFQOCGDRK-HRFVKAFMSA-N InChI=1S/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/t2-,3-/m0/s1 CPD0-2375 cpd26480 MNXM55258 (GspS)2 (GspS)2 C34H70N12O10S2 866 ModelSEED 4 1 0 null 0 10000000 10000000 null null null [NH3+]CCC[NH2+]CCCCNC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)[O-])[NH3+])CSSC[C@@H](C(=O)NCC(=O)NCCCC[NH2+]CCC[NH3+])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] HCMZDPYSWPSKSP-UHFFFAOYSA-R InChI=1S/C34H66N12O10S2/c35-11-1-3-13-39-15-5-17-41-29(49)19-43-31(51)25(45-27(47)9-7-23(37)33(53)54)21-57-58-22-26(46-28(48)10-8-24(38)34(55)56)32(52)44-20-30(50)42-18-6-16-40-14-4-2-12-36/h23-26,39-40H,1-22,35-38H2,(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,45,47)(H,46,48)(H,53,54)(H,55,56)/p+4 cpd26481 MNXM531896 methylated tellurite methylated tellurite CH6O3Te 194 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[Te](=O)(=O)O InChI=1S/CH6O3Te/c1-5(2,3)4/h5H,1H3,(H2,2,3,4)/CRV:5.6 cpd26482 MNXM38643 6-chloropurine 6-chloropurine C5H3ClN4 154 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ncnc2c1nc[nH]2 VTQXNBMGNCJHQQ-UHFFFAOYSA-N InChI=1S/C5H2ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H/q-1 CPD0-2383 cpd26483 MNXM156877 ferrous sulfate ferrous sulfate null 151.905 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null BAUYGSIQEAFULO-UHFFFAOYSA-L 75832 InChI=1S/Fe.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2 CPD0-2386 cpd26484 MNXM157679 magnesium sulfate heptahydrate magnesium sulfate heptahydrate null 246.46799 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null WRUGWIBCXHJTDG-UHFFFAOYSA-L 31795 InChI=1S/Mg.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2 C12505 CPD0-2387 cpd26485 MNXM51270 disodium phosphate heptahydrate disodium phosphate heptahydrate null 269.072 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-2389 cpd26486 MNXM162208 ZnSO4 ZnSO4 null 161.43799 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null NWONKYPBYAMBJT-UHFFFAOYSA-L 35176 InChI=1S/H2O4S.Zn/c1-5(2,3)4;/h(H2,1,2,3,4);/q;+2/p-2 CPD0-2393 cpd26487 MNXM531985 MnCl2 MnCl2 null 125.843994 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd26488 MNXM41914 ammonium molybdate ammonium molybdate null 196.01399 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null APUPEJJSWDHEBO-UHFFFAOYSA-P 91249 InChI=1S/Mo.2H3N.4O/h;2*1H3;;;;/q;;;;;2*-1/p+2 CPD0-2398 cpd26489 MNXM64024 Tricine Tricine C6H13NO5 179 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC([NH2+]CC(=O)[O-])(CO)CO SEQKRHFRPICQDD-UHFFFAOYSA-N 39063;46759 InChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12) CPD0-2399 cpd26490 MNXM39143 7-methyl-preQ0 7-methyl-preQ0 C8H12N5O 193 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]Cc1cn(c2c1c(=O)[nH]c(n2)N)C MOSQDWZPJSRFSA-UHFFFAOYSA-P InChI=1S/C8H11N5O/c1-13-3-4(2-9)5-6(13)11-8(10)12-7(5)14/h3H,2,9H2,1H3,(H3,10,11,12,14)/p+2 CPD0-2400 cpd26491 MNXM20221 p-nitrophenyl butyrate p-nitrophenyl butyrate C10H11NO4 209 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCC(=O)Oc1ccc(cc1)N(=O)=O DVDUMIQZEUTAGK-UHFFFAOYSA-N 5695960 85867 InChI=1S/C10H11NO4/c1-2-3-10(12)15-9-6-4-8(5-7-9)11(13)14/h4-7H,2-3H2,1H3 CPD0-2413 cpd26492 MNXM56859 1-hydroxybutanone 1-hydroxybutanone C4H8O2 88 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC(=O)CO GFAZHVHNLUBROE-UHFFFAOYSA-N HMDB31507 88390 InChI=1S/C4H8O2/c1-2-4(6)3-5/h5H,2-3H2,1H3 CPD0-2414 cpd26493 MNXM156878 ferrous sulfate heptahydrate ferrous sulfate heptahydrate null 278.01 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null SURQXAFEQWPFPV-UHFFFAOYSA-L 75836;31609 InChI=1S/Fe.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2 CPD0-2418 cpd26494 MNXM153098 calcium nitrate tetrahydrate calcium nitrate tetrahydrate null 236.15001 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null ICSSIKVYVJQJND-UHFFFAOYSA-N 86159 InChI=1S/Ca.2NO3.4H2O/c;2*2-1(3)4;;;;/h;;;4*1H2/q+2;2*-1;;;; CPD0-2419 cpd26495 MNXM162209 zinc sulfate heptahydrate zinc sulfate heptahydrate null 287.54297 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null RZLVQBNCHSJZPX-UHFFFAOYSA-L 32312 InChI=1S/H2O4S.7H2O.Zn/c1-5(2,3)4;;;;;;;;/h(H2,1,2,3,4);7*1H2;/q;;;;;;;;+2/p-2 CPD0-2420 cpd26496 MNXM161119 sodium acetate sodium acetate null 82.034 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [Na+].Cl FAPWRFPIFSIZLT-UHFFFAOYSA-M 26710 InChI=1S/ClH.Na/h1H;/q;+1/p-1 C13563 CPD0-2422;NACL cpd26497 MNXM152224 monoammonium dihydrogen phosphate monoammonium dihydrogen phosphate null 116.033005 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null LFVGISIMTYGQHF-UHFFFAOYSA-N 62982 InChI=1S/H3N.H3O4P/c;1-5(2,3)4/h1H3;(H3,1,2,3,4) CPD0-2427 cpd26498 MNXM722208 2,2',2''-Nitrilotriethanol hydrochloride 2,2',2''-Nitrilotriethanol hydrochloride null 185.65001 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC[NH+](CCO)CCO.Cl HHLJUSLZGFYWKW-UHFFFAOYSA-N 132753 InChI=1S/C6H15NO3.ClH/c8-4-1-7(2-5-9)3-6-10;/h8-10H,1-6H2;1H CPD0-2430 cpd26499 MNXM161204 sodium pyruvate sodium pyruvate null 110.045 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null DAEPDZWVDSPTHF-UHFFFAOYSA-M 50144 InChI=1S/C3H4O3.Na/c1-2(4)3(5)6;/h1H3,(H,5,6);/q;+1/p-1 CPD0-2431 cpd26500 MNXM161133 monobasic sodium phosphate monobasic sodium phosphate null 120.985 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null AJPJDKMHJJGVTQ-UHFFFAOYSA-M 37585 InChI=1S/Na.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-1 CPD0-2432 cpd26501 MNXM51207 dipotassium phosphate dipotassium phosphate null 175.183 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-2433 cpd26502 MNXM82345 sodium citrate trihydrate sodium citrate trihydrate null 243.146 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-2434 cpd26503 MNXM16969 cycloamylose cycloamylose null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-2435 cpd26504 MNXM75163 phosphonocytosine phosphonocytosine C3H4N2O3P 148 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1NC=CP(=O)(N1)[O-] MMIJDRVRZBDRJA-UHFFFAOYSA-M InChI=1S/C3H5N2O3P/c6-3-4-1-2-9(7,8)5-3/h1-2H,(H3,4,5,6,7,8)/p-1 CPD0-2458 cpd26505 MNXM61022 importal importal C12H24O11 344 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O VQHSOMBJVWLPSR-JVCRWLNRSA-N HMDB40937 75323 InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 CPD0-2460 cpd26506 MNXM18758 2-oxoadenine 2-oxoadenine C5H5N5O 151 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=c1nc(N)c2c([nH]1)[nH]cn2 DRAVOWXCEBXPTN-UHFFFAOYSA-N HMDB00403 62462 InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11) CPD0-2461 cpd26507 MNXM31761 (S)-4-amino-4,5-dihydro-2-furancarboxylate (S)-4-amino-4,5-dihydro-2-furancarboxylate C5H7NO3 129 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C1=C[C@H](CO1)[NH3+] VFERKVPEPDAXQV-GSVOUGTGSA-N InChI=1S/C5H7NO3/c6-3-1-4(5(7)8)9-2-3/h1,3H,2,6H2,(H,7,8)/t3-/m1/s1 CPD0-2462 cpd26508 MNXM13282 5-phospho-alpha-D-ribosyl 1,2-cyclic phosphate 5-phospho-alpha-D-ribosyl 1,2-cyclic phosphate C5H7O10P2 292 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]2[C@@H]1OP(=O)(O2)[O-] OXGUIUWFXGIWNM-TXICZTDVSA-K 68687;68689 InChI=1S/C5H10O10P2/c6-3-2(1-12-16(7,8)9)13-5-4(3)14-17(10,11)15-5/h2-6H,1H2,(H,10,11)(H2,7,8,9)/p-3/t2-,3-,4-,5-/m1/s1 C20440 CPD0-2463 cpd26509 MNXM87514 TpGc TpGc C21H23N7O6 469 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)[nH]c2=O)NCCc1c[nH]c2c1cccc2 WKHCFGWBMMFLHU-NVQRDWNXSA-N InChI=1S/C21H23N7O6/c22-20-26-17-14(18(31)27-20)25-9-28(17)19-16(30)15(29)13(34-19)8-33-21(32)23-6-5-10-7-24-12-4-2-1-3-11(10)12/h1-4,7,9,13,15-16,19,24,29-30H,5-6,8H2,(H,23,32)(H3,22,26,27,31)/t13-,15-,16-,19-/m1/s1 CPD0-2464 cpd26510 MNXM481997 3,4-dihydroxypent-3-en-2-one-5-phosphate 3,4-dihydroxypent-3-en-2-one-5-phosphate C5H7O7P 212 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[CH](C(=O)C(=O)C)COP(=O)([O-])[O-] GCSBDMYNTBWBDK-SNAWJCMRSA-L InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h7-8H,2H2,1H3,(H2,9,10,11)/p-2/b5-4+ CPD0-2466 cpd26511 MNXM36480 3-hydroxy-2,4-pentadione-5-phosphate 3-hydroxy-2,4-pentadione-5-phosphate C5H7O7P 212 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C([CH](C(=O)C)O)COP(=O)([O-])[O-] AKHNGSPNHAFBII-UHFFFAOYSA-L 84359;85366 InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h5,8H,2H2,1H3,(H2,9,10,11)/p-2 C20960 CPD0-2467 cpd26512 MNXM14469 3,4,4-trihydroxy-2-pentanone-5-phosphate 3,4,4-trihydroxy-2-pentanone-5-phosphate C5H9O8P 230 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CC(=O)[CH](C(COP(=O)([O-])[O-])(O)O)O RKCAPQYKXONRSI-UHFFFAOYSA-L InChI=1S/C5H11O8P/c1-3(6)4(7)5(8,9)2-13-14(10,11)12/h4,7-9H,2H2,1H3,(H2,10,11,12)/p-2 CPD0-2468 cpd26513 MNXM16915 CPD0-2471 CPD0-2471 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])CCC(=O)[O-] CPD0-2471 cpd26514 MNXM5377 (6R)-6-beta-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide (6R)-6-beta-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide C21H29N7O15P2 683 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=C(CC[C@H]1O)C(=O)N)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[O-] IDBZKGQRLBFUFQ-MTKBYBFRSA-L 134125;64075 InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/p-2/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C20482 CPD0-2472 cpd26515 MNXM61814 methyl-2,3-dihydroxyphenylpropionate methyl-2,3-dihydroxyphenylpropionate C10H12O4 196 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)CCc1cccc(c1O)O KNMXKRHFQAZHRI-UHFFFAOYSA-N InChI=1S/C10H12O4/c1-14-9(12)6-5-7-3-2-4-8(11)10(7)13/h2-4,11,13H,5-6H2,1H3 CPD0-2475 cpd26516 MNXM36781 3-phenylethylcatechol 3-phenylethylcatechol C14H14O2 214 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1c(cccc1O)CCc1ccccc1 CARAGGJGMNFWBG-UHFFFAOYSA-N InChI=1S/C14H14O2/c15-13-8-4-7-12(14(13)16)10-9-11-5-2-1-3-6-11/h1-8,15-16H,9-10H2 CPD0-2476 cpd26517 MNXM36792 1,2-benzenediol, 3-propyl- 1,2-benzenediol, 3-propyl- C9H12O2 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCc1cccc(c1O)O GOZVFLWHGAXTPA-UHFFFAOYSA-N InChI=1S/C9H12O2/c1-2-4-7-5-3-6-8(10)9(7)11/h3,5-6,10-11H,2,4H2,1H3 CPD0-2477 cpd26518 MNXM13284 RPnTP RPnTP C6H12O16P4 468 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O[C@H]1[C@H](O[C@@H]([C@H]1O)COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])OP(=O)(C)[O-] UXNHAIRVTPGNPL-KVTDHHQDSA-I 68685;68823;68824 InChI=1S/C6H16O16P4/c1-23(9,10)20-6-5(8)4(7)3(19-6)2-18-25(14,15)22-26(16,17)21-24(11,12)13/h3-8H,2H2,1H3,(H,9,10)(H,14,15)(H,16,17)(H2,11,12,13)/p-5/t3-,4-,5-,6-/m1/s1 C20422 CPD0-2479 cpd26519 MNXM13283 PRPn PRPn C6H11O10P2 308 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@H]1[C@H](O[C@@H]([C@H]1O)COP(=O)([O-])[O-])OP(=O)(C)[O-] RITBIFGLPRFTSB-KVTDHHQDSA-K 68686;68820 InChI=1S/C6H14O10P2/c1-17(9,10)16-6-5(8)4(7)3(15-6)2-14-18(11,12)13/h3-8H,2H2,1H3,(H,9,10)(H2,11,12,13)/p-3/t3-,4-,5-,6-/m1/s1 C20423 CPD0-2480 cpd26520 MNXM9396 (2,3-dihydroxybenzoylserine)3 (2,3-dihydroxybenzoylserine)3 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](C(=O)OC[C@@H](C(=O)OC[C@@H](C(=O)[O-])NC(=O)c1cccc(c1O)O)NC(=O)c1cccc(c1O)O)NC(=O)c1cccc(c1O)O NTWRWGRCGVKQNS-BZSNNMDCSA-N InChI=1S/C30H29N3O16/c34-10-16(31-25(41)13-4-1-7-19(35)22(13)38)29(46)49-12-18(33-27(43)15-6-3-9-21(37)24(15)40)30(47)48-11-17(28(44)45)32-26(42)14-5-2-8-20(36)23(14)39/h1-9,16-18,34-40H,10-12H2,(H,31,41)(H,32,42)(H,33,43)(H,44,45)/t16-,17-,18-/m0/s1 CPD0-2483 cpd26521 MNXM148101 beta-D-galactofuranose beta-D-galactofuranose C6H12O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@@H]1O[C@H]([C@@H]([C@H]1O)O)O)O AVVWPBAENSWJCB-DGPNFKTASA-N 59497 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6-/m1/s1 CPD0-2485 cpd26522 MNXM89485 alpha-D-galactofuranose alpha-D-galactofuranose C6H12O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@@H]1O[C@@H]([C@@H]([C@H]1O)O)O)O AVVWPBAENSWJCB-TVIMKVIFSA-N InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6+/m1/s1 CPD0-2486 cpd26523 MNXM101636 2-hydroxy-3-nitropropionate 2-hydroxy-3-nitropropionate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]/N(=C\[CH](C(=O)[O-])O)/O InChI=1S/C3H5NO5/c5-2(3(6)7)1-4(8)9/h2,5H,1H2,(H,6,7)/CRV:4.5 CPD0-2489 cpd26524 MNXM488167 5-bromo-4-chloro-3-indolyl beta-galactoside 5-bromo-4-chloro-3-indolyl beta-galactoside null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]1O[C@@H](Oc2c[nH]c3c2c(Cl)c(cc3)Br)[C@H]([CH]([C@H]1O)O)O OPIFSICVWOWJMJ-QRZKCFAKSA-N InChI=1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-14-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2/t8?,11-,12?,13-,14+/m0/s1 CPD0-2491 cpd26525 MNXM480306 2-hydroxydeoxyadenosine 5'-monophosphate 2-hydroxydeoxyadenosine 5'-monophosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1C[CH](O[CH]1COP(=O)([O-])[O-])n1cnc2c1[nH]c(=O)nc2N GEQDRKVFKBSPSW-UHFFFAOYSA-L InChI=1S/C10H14N5O7P/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/p-2 cpd26526 MNXM53843 fosmidomycin fosmidomycin C4H9NO5P 183 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=CN(CCCP(=O)(O)[O-])O GJXWDTUCERCKIX-UHFFFAOYSA-M 443725;42526 InChI=1S/C4H10NO5P/c6-4-5(7)2-1-3-11(8,9)10/h4,7H,1-3H2,(H2,8,9,10)/p-1 CPD0-441 cpd26527 MNXM7553 4-aminobenzoyl-glutamate 4-aminobenzoyl-glutamate C12H12N2O5 266 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(c1ccc(cc1)N)N[CH](C(=O)[O-])CCC(=O)[O-] GADGMZDHLQLZRI-VIFPVBQESA-L 60903;61114 InChI=1S/C12H14N2O5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19)/p-2/t9-/m0/s1 CPD0-889 cpd26528 MNXM19698 N-ethylsuccinimide N-ethylsuccinimide C6H9NO2 127 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCN1C(=O)CCC1=O GHAZCVNUKKZTLG-UHFFFAOYSA-N 44348 InChI=1S/C6H9NO2/c1-2-7-5(8)3-4-6(7)9/h2-4H2,1H3 CPD0-903 cpd26529 MNXM37830 5'-O-[N-(L-Aspartyl)sulfamoyl]adenosine 5'-O-[N-(L-Aspartyl)sulfamoyl]adenosine C14H18N7O9S 461 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@@H](C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)N InChI=1S/C14H19N7O9S/c15-5(1-7(22)23)13(26)20-31(27,28)29-2-6-9(24)10(25)14(30-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-6,9-10,14,24-25H,1-2,15H2,(H4,16,17,18,20,22,23,26)/t5-,6+,9+,10+,14+/m0/s1/CRV:31.6 CPD0-914 cpd26530 MNXM527738 L-aspartol adenylate L-aspartol adenylate C14H20N6O9P 448 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@@H](C(=O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[NH3+] SHFDNALVTVUMSA-VWJPMABRSA-M InChI=1S/C14H19N6O10P/c15-5(14(24)25)1-7(21)30-31(26,27)28-2-6-9(22)10(23)13(29-6)20-4-19-8-11(16)17-3-18-12(8)20/h3-6,9-10,13,22-23H,1-2,15H2,(H,24,25)(H,26,27)(H2,16,17,18)/p-1/t5-,6+,9+,10+,13+/m0/s1 cpd26531 MNXM42826 aspartyl-phosphonate-adenosine aspartyl-phosphonate-adenosine C15H20N6O9P 460 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@@H](C(=O)CP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[NH3+] KMYVNAQFBILXBR-WXGITVOHSA-M 74089 InChI=1S/C15H21N6O9P/c16-6(1-9(23)24)7(22)3-31(27,28)29-2-8-11(25)12(26)15(30-8)21-5-20-10-13(17)18-4-19-14(10)21/h4-6,8,11-12,15,25-26H,1-3,16H2,(H,23,24)(H,27,28)(H2,17,18,19)/p-1/t6-,8+,11+,12+,15+/m0/s1 CPD0-916 cpd26532 MNXM59426 L-histidine hydroxamate L-histidine hydroxamate C6H11N4O2 170 ModelSEED 1 1 0 null 0 10000000 10000000 null null null ONC(=O)[C@@H]([NH3+])CC1=NCN=C1 RCIFJSWDJGTKKQ-UHFFFAOYSA-N InChI=1S/C6H10N4O2/c7-5(6(11)10-12)1-4-2-8-3-9-4/h2,5,12H,1,3,7H2,(H,10,11) CPD0-918 cpd26533 MNXM57107 IDP-ribose IDP-ribose C15H20N4O15P2 560 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)O)[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O NNJOTDVEZHVDMQ-KEOHHSTQSA-L InChI=1S/C15H22N4O15P2/c20-8-5(32-14(10(8)22)19-4-18-7-12(19)16-3-17-13(7)24)1-30-35(26,27)34-36(28,29)31-2-6-9(21)11(23)15(25)33-6/h3-6,8-11,14-15,20-23,25H,1-2H2,(H3,16,17,24,26,27,28,29)/p-2/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 CPD0-919 cpd26534 MNXM588653 PA155A PA155A C14H14N3O2 256 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CNC1=NC(=O)[CH](O1)[C@@H](c1c[nH]c2c1cccc2)C InChI=1S/C14H14N3O2/c1-8(12-13(18)17-14(15-2)19-12)10-7-16-11-6-4-3-5-9(10)11/h3-8,16H,1-2H3,(H,15,17,18)/q-1/t8-/m1/s1/CRV:12-1 cpd26535 MNXM37448 4-fluoro-L-tryptophan 4-fluoro-L-tryptophan C11H11FN2O2 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](Cc1c[nH]c2c1c(F)ccc2)[NH3+] DEBQMEYEKKWIKC-QMMMGPOBSA-N InChI=1S/C11H11FN2O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,13H2,(H,15,16)/t8-/m0/s1 CPD0-922 cpd26536 MNXM723400 3-fluorotyrosine 3-fluorotyrosine C9H10FNO3 199 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](Cc1ccc(c(c1)F)O)[NH3+] VIIAUOZUUGXERI-UHFFFAOYSA-N 32771;46534;32769;46531 InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14) CPD0-923 cpd26537 MNXM38135 5-hydroxy-2-(3-DL-alanyl)-pyridine 5-hydroxy-2-(3-DL-alanyl)-pyridine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-925 cpd26538 MNXM3607 glucosyl-(heptosyl)2-Kdo2-lipid A glucosyl-(heptosyl)2-Kdo2-lipid A C130H230N2O56P2 2779.174 ModelSEED -6 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC(=O)O[C@@H](CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]2O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]1(C[C@@H](O[C@@]2(C[C@@H](O)[C@H]([C@H](O2)[CH](CO)O)O)C(=O)[O-])[C@H]([C@H](O1)[C@@H](CO)O)O[CH]1O[CH]([C@H](CO)O)[C@H]([C@@H]([C@@H]1O)O[CH]1O[CH]([C@H](CO)O)[C@H]([C@@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)C(=O)[O-])CCCCCCCCCCC UMRPQNDYTAXFNB-AVRUCYGASA-H 61997;62016 InChI=1S/C130H236N2O56P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)173-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)178-119-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)172-97(147)67-61-55-49-43-36-30-24-18-12-6)122(170-80-93-105(153)118(177-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(175-93)188-190(167,168)169)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)176-94(117(119)187-189(164,165)166)81-171-129(127(160)161)74-91(184-130(128(162)163)73-86(140)103(151)114(185-130)89(143)77-135)116(115(186-129)90(144)78-136)181-125-110(158)121(109(157)112(179-125)87(141)75-133)183-126-111(159)120(108(156)113(180-126)88(142)76-134)182-124-107(155)106(154)104(152)92(79-137)174-124/h82-94,101-126,133-144,151-159H,7-81H2,1-6H3,(H,131,145)(H,132,146)(H,160,161)(H,162,163)(H2,164,165,166)(H2,167,168,169)/p-6/t82-,83-,84-,85-,86-,87+,88+,89-,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106+,107-,108-,109-,110+,111+,112-,113-,114-,115-,116-,117-,118-,119-,120+,121+,122-,123-,124-,125-,126-,129-,130-/m1/s1 CPD0-932 cpd26539 MNXM92347 glucosyl-(heptosyl)2-Kdo2-lipid A-phosphate glucosyl-(heptosyl)2-Kdo2-lipid A-phosphate C130H232N2O59P3 2864 ModelSEED -7 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC(=O)O[C@@H](CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]2O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]1(C[C@@H](O[C@@]2(C[C@@H](O)[C@H]([C@H](O2)[CH](CO)O)O)C(=O)[O-])[C@H]([C@H](O1)[C@@H](CO)O)O[CH]1O[CH]([C@H](CO)O)[C@H]([C@@H]([C@@H]1O)O[CH]1O[CH]([C@H](CO)O)[C@H]([C@@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)OP(=O)([O-])[O-])C(=O)[O-])CCCCCCCCCCC GBPUUSBSBGYHGL-ZKKVXCTQSA-G InChI=1S/C130H237N2O59P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)175-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)180-118-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)174-97(147)67-61-55-49-43-36-30-24-18-12-6)122(172-80-93-105(153)117(179-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(177-93)191-194(169,170)171)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)178-94(116(118)189-192(163,164)165)81-173-129(127(159)160)74-91(186-130(128(161)162)73-86(140)103(151)112(187-130)88(142)76-134)115(114(188-129)90(144)78-136)183-126-110(158)120(121(190-193(166,167)168)113(182-126)89(143)77-135)185-125-109(157)119(108(156)111(181-125)87(141)75-133)184-124-107(155)106(154)104(152)92(79-137)176-124/h82-94,101-126,133-144,151-158H,7-81H2,1-6H3,(H,131,145)(H,132,146)(H,159,160)(H,161,162)(H2,163,164,165)(H2,166,167,168)(H2,169,170,171)/p-7/t82-,83-,84-,85-,86-,87+,88?,89+,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106+,107-,108-,109+,110+,111?,112-,113?,114-,115-,116-,117-,118-,119+,120-,121-,122-,123-,124+,125?,126?,129-,130-/m1/s1 CPD0-933 cpd26540 MNXM92349 glucosyl-(heptosyl)3-Kdo2-lipid A-phosphate glucosyl-(heptosyl)3-Kdo2-lipid A-phosphate C137H244N2O65P3 3056 ModelSEED -7 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCC[C@H](CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@H]([C@H](O3)[CH](CO)O)O)C(=O)[O-])[C@H]([C@H](O2)[C@@H](CO)O)O[CH]2O[CH]([C@H](CO)O)[C@H]([C@@H]([C@@H]2O)O[CH]2O[CH]([C@H](CO[CH]3O[CH]([C@H](CO)O)[C@H]([C@@H]([C@@H]3O)O)O)O)[C@H]([C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)OP(=O)([O-])[O-])C(=O)[O-])O[C@H]([C@@H]1NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC QHKUHEQURQLSFA-JYYSNNMZSA-F InChI=1S/C137H249N2O65P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)187-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)192-124-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)186-99(155)67-61-55-49-43-36-30-24-18-12-6)128(184-81-95-107(161)123(191-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(189-95)204-207(180,181)182)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)190-96(122(124)202-205(174,175)176)82-185-136(134(170)171)74-93(199-137(135(172)173)73-87(147)105(159)118(200-137)89(149)76-141)121(120(201-136)91(151)78-143)196-133-115(169)126(127(203-206(177,178)179)119(195-133)90(150)77-142)198-132-114(168)125(197-131-112(166)108(162)106(160)94(79-144)188-131)113(167)117(194-132)92(152)80-183-130-111(165)109(163)110(164)116(193-130)88(148)75-140/h83-96,103-133,140-152,159-169H,7-82H2,1-6H3,(H,138,153)(H,139,154)(H,170,171)(H,172,173)(H2,174,175,176)(H2,177,178,179)(H2,180,181,182)/p-8/t83-,84-,85-,86-,87-,88+,89?,90+,91-,92+,93-,94-,95-,96-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112-,113-,114+,115+,116?,117?,118-,119?,120-,121-,122-,123-,124-,125+,126-,127-,128-,129-,130?,131+,132?,133?,136-,137-/m1/s1 CPD0-934 cpd26541 MNXM92348 glucosyl-(heptosyl)3-Kdo2-lipid A-bisphosphate glucosyl-(heptosyl)3-Kdo2-lipid A-bisphosphate C137H243N2O68P4 3136 ModelSEED -9 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCC[C@H](CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@H]([C@H](O3)[CH](CO)O)O)C(=O)O)[C@H]([C@H](O2)[C@@H](CO)O)O[CH]2O[CH]([C@H](CO)O)[C@H]([C@@H]([C@@H]2O)O[CH]2O[CH]([C@H](CO[CH]3O[CH]([C@H](CO)O)[C@H]([C@@H]([C@@H]3O)O)O)O)[C@H]([C@@H]([C@@H]2O)O[CH]2O[C@H](CO)[C@H]([CH]([C@H]2O)O)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])C(=O)O)O[C@H]([C@@H]1NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC PGWHDOSYAOIVFB-FYBYOMOASA-D InChI=1S/C137H250N2O68P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)189-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)194-123-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)188-99(155)67-61-55-49-43-36-30-24-18-12-6)128(186-81-95-107(161)122(193-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(191-95)207-211(182,183)184)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)192-96(121(123)204-208(173,174)175)82-187-136(134(169)170)74-93(201-137(135(171)172)73-87(147)105(159)116(202-137)89(149)76-141)120(119(203-136)91(151)78-143)198-132-113(167)124(126(205-209(176,177)178)117(196-132)90(150)77-142)200-133-114(168)125(199-131-112(166)108(162)106(160)94(79-144)190-131)127(206-210(179,180)181)118(197-133)92(152)80-185-130-111(165)109(163)110(164)115(195-130)88(148)75-140/h83-96,103-133,140-152,159-168H,7-82H2,1-6H3,(H,138,153)(H,139,154)(H,169,170)(H,171,172)(H2,173,174,175)(H2,176,177,178)(H2,179,180,181)(H2,182,183,184)/p-10/t83-,84-,85-,86-,87-,88+,89?,90+,91-,92+,93-,94-,95-,96-,103-,104-,105-,106-,107-,108?,109+,110+,111+,112-,113+,114+,115?,116-,117?,118?,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130?,131?,132?,133?,136-,137-/m1/s1 CPD0-935 cpd26542 MNXM92330 galactosyl-glucosyl-(heptosyl)3-Kdo2-lipid A-bisphosphate galactosyl-glucosyl-(heptosyl)3-Kdo2-lipid A-bisphosphate C143H253N2O73P4 3298 ModelSEED -9 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCC[C@H](CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@H]([C@H](O3)[CH](CO)O)O)C(=O)O)[C@H]([C@H](O2)[C@@H](CO)O)O[CH]2O[CH]([C@H](CO)O)[C@H]([C@@H]([C@@H]2O)O[CH]2O[CH]([C@H](CO[CH]3O[CH]([C@H](CO)O)[C@H]([C@@H]([C@@H]3O)O)O)O)[C@H]([C@@H]([C@@H]2O)O[CH]2O[C@H](CO[CH]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O)O)O)[C@H]([CH]([C@H]2O)O)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])C(=O)O)O[C@H]([C@@H]1NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC ANYWVBWOMFKRSV-INUHCIBNSA-D InChI=1S/C143H260N2O73P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-102(162)199-87(66-60-54-48-42-35-29-23-17-11-5)72-104(164)205-128-106(145-100(160)71-86(65-59-53-47-41-34-28-22-16-10-4)198-101(161)67-61-55-49-43-36-30-24-18-12-6)133(195-82-97-110(168)127(204-103(163)70-85(152)64-58-52-46-40-33-27-21-15-9-3)105(134(201-97)218-222(191,192)193)144-99(159)69-84(151)63-57-51-45-39-32-26-20-14-8-2)203-98(126(128)215-219(182,183)184)83-197-142(140(178)179)74-94(212-143(141(180)181)73-88(153)107(165)121(213-143)90(155)76-147)125(124(214-142)92(157)78-149)209-138-118(176)129(131(216-220(185,186)187)122(207-138)91(156)77-148)211-139-119(177)130(210-137-117(175)112(170)109(167)96(202-137)81-196-135-115(173)111(169)108(166)95(79-150)200-135)132(217-221(188,189)190)123(208-139)93(158)80-194-136-116(174)113(171)114(172)120(206-136)89(154)75-146/h84-98,105-139,146-158,165-177H,7-83H2,1-6H3,(H,144,159)(H,145,160)(H,178,179)(H,180,181)(H2,182,183,184)(H2,185,186,187)(H2,188,189,190)(H2,191,192,193)/p-10/t84-,85-,86-,87-,88-,89+,90?,91+,92-,93+,94-,95-,96-,97-,98-,105-,106-,107-,108+,109-,110-,111+,112?,113+,114+,115-,116+,117-,118+,119+,120?,121-,122?,123?,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135?,136?,137?,138?,139?,142-,143-/m1/s1 CPD0-936 cpd26543 MNXM3599 galactosyl-(glucosyl)2-(heptosyl)3-Kdo2-lipid A-bisphosphate galactosyl-(glucosyl)2-(heptosyl)3-Kdo2-lipid A-bisphosphate C149H263N2O78P4 3460 ModelSEED -9 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCC[C@H](CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@H]([C@H](O3)[CH](CO)O)O)C(=O)O)[C@H]([C@H](O2)[C@@H](CO)O)O[CH]2O[CH]([C@H](CO)O)[C@H]([C@@H]([C@@H]2O)O[CH]2O[CH]([C@H](CO[CH]3O[CH]([C@H](CO)O)[C@H]([C@@H]([C@@H]3O)O)O)O)[C@H]([C@@H]([C@@H]2O)O[CH]2O[C@H](CO[CH]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O)O)O)[C@H]([CH]([C@H]2O)O[CH]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])C(=O)O)O[C@H]([C@@H]1NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC SCHCLYNSYWDAGC-BYLJMSECSA-D 62002;62200 InChI=1S/C149H270N2O78P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-104(169)208-88(66-60-54-48-42-35-29-23-17-11-5)72-106(171)215-132-108(151-102(167)71-87(65-59-53-47-41-34-28-22-16-10-4)207-103(168)67-61-55-49-43-36-30-24-18-12-6)138(204-82-98-112(175)131(214-105(170)70-86(159)64-58-52-46-40-33-27-21-15-9-3)107(139(211-98)229-233(200,201)202)150-101(166)69-85(158)63-57-51-45-39-32-26-20-14-8-2)213-100(130(132)226-230(191,192)193)84-206-148(146(187)188)74-95(223-149(147(189)190)73-89(160)109(172)125(224-149)91(162)76-153)129(128(225-148)93(164)78-155)219-144-122(185)134(136(227-231(194,195)196)126(217-144)92(163)77-154)222-145-123(186)135(137(228-232(197,198)199)127(218-145)94(165)81-203-141-119(182)116(179)117(180)124(216-141)90(161)75-152)221-143-121(184)133(220-142-120(183)115(178)111(174)97(80-157)210-142)113(176)99(212-143)83-205-140-118(181)114(177)110(173)96(79-156)209-140/h85-100,107-145,152-165,172-186H,7-84H2,1-6H3,(H,150,166)(H,151,167)(H,187,188)(H,189,190)(H2,191,192,193)(H2,194,195,196)(H2,197,198,199)(H2,200,201,202)/p-10/t85-,86-,87-,88-,89-,90+,91-,92+,93-,94+,95-,96-,97-,98-,99-,100-,107-,108-,109-,110+,111-,112-,113-,114+,115+,116+,117+,118-,119+,120-,121-,122+,123+,124-,125-,126-,127-,128-,129-,130-,131-,132-,133+,134-,135-,136-,137-,138-,139-,140+,141+,142-,143-,144-,145-,148-,149-/m1/s1 CPD0-937 cpd26544 MNXM3600 galactosyl-(glucosyl)3-(heptosyl)3-Kdo2-lipid A-bisphosphate galactosyl-(glucosyl)3-(heptosyl)3-Kdo2-lipid A-bisphosphate C155H273N2O83P4 3622 ModelSEED -9 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCC[C@H](CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@H]([C@H](O3)[CH](CO)O)O)C(=O)O)[C@H]([C@H](O2)[C@@H](CO)O)O[CH]2O[CH]([C@H](CO)O)[C@H]([C@@H]([C@@H]2O)O[CH]2O[CH]([C@H](CO[CH]3O[CH]([C@H](CO)O)[C@H]([C@@H]([C@@H]3O)O)O)O)[C@H]([C@@H]([C@@H]2O)O[CH]2O[C@H](CO[CH]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O)O)O)[C@H]([CH]([C@H]2O)O[CH]2O[C@H](CO)[C@H]([C@@H]([CH]2O[CH]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])C(=O)O)O[C@H]([C@@H]1NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC DNFPUONWCBGXPM-AZUGHDOASA-D 62003;62199 InChI=1S/C155H280N2O83P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-106(176)217-89(66-60-54-48-42-35-29-23-17-11-5)72-108(178)225-136-110(157-104(174)71-88(65-59-53-47-41-34-28-22-16-10-4)216-105(175)67-61-55-49-43-36-30-24-18-12-6)143(213-83-100-115(183)135(224-107(177)70-87(166)64-58-52-46-40-33-27-21-15-9-3)109(144(221-100)240-244(209,210)211)156-103(173)69-86(165)63-57-51-45-39-32-26-20-14-8-2)223-102(134(136)237-241(200,201)202)85-215-154(152(196)197)74-96(234-155(153(198)199)73-90(167)111(179)129(235-155)92(169)76-159)133(132(236-154)94(171)78-161)229-149-126(194)138(141(238-242(203,204)205)130(227-149)93(170)77-160)232-150-127(195)139(142(239-243(206,207)208)131(228-150)95(172)82-212-146-123(191)119(187)121(189)128(226-146)91(168)75-158)231-148-125(193)137(116(184)101(222-148)84-214-145-122(190)117(185)112(180)97(79-162)218-145)230-151-140(120(188)114(182)99(81-164)220-151)233-147-124(192)118(186)113(181)98(80-163)219-147/h86-102,109-151,158-172,179-195H,7-85H2,1-6H3,(H,156,173)(H,157,174)(H,196,197)(H,198,199)(H2,200,201,202)(H2,203,204,205)(H2,206,207,208)(H2,209,210,211)/p-10/t86-,87-,88-,89-,90-,91+,92-,93+,94-,95+,96-,97-,98-,99-,100-,101-,102-,109-,110-,111-,112+,113-,114-,115-,116-,117+,118+,119+,120+,121+,122-,123+,124-,125-,126+,127+,128-,129-,130-,131-,132-,133-,134-,135-,136-,137+,138-,139-,140-,141-,142-,143-,144-,145?,146?,147?,148?,149-,150-,151?,154-,155-/m1/s1 CPD0-938 cpd26545 MNXM5210 lipid A-core lipid A-core C162H285N2O89P4 3814 ModelSEED -9 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCC[C@H](CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@H]([C@H](O3)[C@@H](CO)O)O)C(=O)O)[C@H]([C@H](O2)[C@@H](CO)O)O[C@H]2O[C@H]([C@H](CO)O)[C@H]([C@@H]([C@@H]2O)O[C@H]2O[C@H]([C@H](CO[CH]3O[C@H]([C@H](CO)O)[C@H]([C@@H]([C@@H]3O)O)O)O)[C@H]([C@@H]([C@@H]2O)O[CH]2O[C@H](CO[CH]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O[CH]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[CH]2O[C@H](CO[CH]3O[C@H]([C@H](CO)O)[C@H]([C@@H]([C@@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)O)O)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])C(=O)O)O[C@H]([C@@H]1NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC CEMLXOTXCUORFY-GRKFJNPXSA-D 62004;62198 InChI=1S/C162H292N2O89P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-108(184)229-90(66-60-54-48-42-35-29-23-17-11-5)72-110(186)237-142-112(164-106(182)71-89(65-59-53-47-41-34-28-22-16-10-4)228-107(183)67-61-55-49-43-36-30-24-18-12-6)149(224-84-102-117(191)141(236-109(185)70-88(173)64-58-52-46-40-33-27-21-15-9-3)111(150(232-102)253-257(220,221)222)163-105(181)69-87(172)63-57-51-45-39-32-26-20-14-8-2)235-104(140(142)250-254(211,212)213)86-227-161(159(207)208)74-98(247-162(160(209)210)73-91(174)113(187)135(248-162)94(177)77-167)139(138(249-161)96(179)79-169)242-156-131(205)144(147(251-255(214,215)216)136(240-156)95(178)78-168)245-157-132(206)145(148(252-256(217,218)219)137(241-157)97(180)82-223-152-127(201)121(195)124(198)133(238-152)92(175)75-165)244-155-130(204)143(118(192)103(234-155)85-225-151-126(200)119(193)114(188)99(80-170)230-151)243-158-146(123(197)115(189)100(81-171)231-158)246-154-129(203)120(194)116(190)101(233-154)83-226-153-128(202)122(196)125(199)134(239-153)93(176)76-166/h87-104,111-158,165-180,187-206H,7-86H2,1-6H3,(H,163,181)(H,164,182)(H,207,208)(H,209,210)(H2,211,212,213)(H2,214,215,216)(H2,217,218,219)(H2,220,221,222)/p-10/t87-,88-,89-,90-,91-,92+,93+,94-,95+,96-,97+,98-,99-,100-,101-,102-,103-,104-,111-,112-,113-,114+,115-,116-,117-,118-,119+,120+,121+,122+,123+,124+,125+,126-,127+,128+,129-,130-,131+,132+,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143+,144-,145-,146-,147-,148-,149-,150-,151+,152+,153+,154-,155-,156-,157-,158-,161-,162-/m1/s1 CPD0-939 cpd26546 MNXM527652 KDOIII-lipopolysaccharide KDOIII-lipopolysaccharide null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd26547 MNXM96255 CPD0-944 CPD0-944 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O CPD0-944 cpd26548 MNXM34440 2,3-dihydroxy-5-methyl-1,4-benzoquinone 2,3-dihydroxy-5-methyl-1,4-benzoquinone C7H6O4 154 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1C=C(C)C(=O)C(=C1O)O DUPLFIFGNDSGBB-UHFFFAOYSA-M 46691 InChI=1S/C7H6O4/c1-3-2-4(8)6(10)7(11)5(3)9/h2,10-11H,1H3/p-1 CPD0-955 cpd26549 MNXM490916 a tRNA containing 2'-O-methylcytosine a tRNA containing 2'-O-methylcytosine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CO[C@@H]1[C@H](OP(=O)(O*)[O-])[C@H](O[C@H]1n1ccc(nc1=O)N)COP(=O)(O*)[O-] cpd26550 MNXM56429 hexanediol 1,6-bisphosphate hexanediol 1,6-bisphosphate C6H13O8P2 278 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(OCCCCCCOP(=O)(O)[O-])[O-] WEFLHIGSMGJZMW-UHFFFAOYSA-J InChI=1S/C6H16O8P2/c7-15(8,9)13-5-3-1-2-4-6-14-16(10,11)12/h1-6H2,(H2,7,8,9)(H2,10,11,12)/p-4 CPD0-967 cpd26551 MNXM8465 CPD0-971 CPD0-971 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[CH]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O CPD0-971 cpd26552 MNXM6102 4-(3'-acetyl-5'-hydroxy-4'-oxo-1',4'-dihydronapthalen-2'-yl)-3-oxobutanoate 4-(3'-acetyl-5'-hydroxy-4'-oxo-1',4'-dihydronapthalen-2'-yl)-3-oxobutanoate C16H13O6 302 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC(=O)/C=C\1/Cc2cccc(c2C(=O)[CH]1C(=O)C)O PBONQNRANFYEQU-UHFFFAOYSA-M InChI=1S/C16H14O6/c1-8(17)14-10(6-11(18)7-13(20)21)5-9-3-2-4-12(19)15(9)16(14)22/h2-4,19H,5-7H2,1H3,(H,20,21)/p-1 CPD1A0-6104 cpd26553 MNXM491054 actinorhodin intermediate actinorhodin intermediate C32H26O12 604 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@H]1O[C@H](C)C2=C(C1)C(=O)c1c(C2=O)c(O)c(cc1)c1ccc2c(c1O)C(=O)C1=C(C2=O)C[C@H](O[C@@H]1C)CC(=O)[O-] SBUXZMWLUZDDQC-XHXARZKCSA-K InChI=1S/C32H28O12/c1-11-23-19(7-13(43-11)9-21(33)34)27(37)17-5-3-15(29(39)25(17)31(23)41)16-4-6-18-26(30(16)40)32(42)24-12(2)44-14(10-22(35)36)8-20(24)28(18)38/h3-6,11-14,19,23,39-40H,7-10H2,1-2H3,(H,33,34)(H,35,36)/p-3/t11-,12-,13+,14+,19?,23?/m1/s1 cpd26554 MNXM3211 trans-neoxanthin trans-neoxanthin C40H56O4 600 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C\C=C(\C=C\C=C(\C=C=C1C(C)(C)C[CH](CC1(C)O)O)/C)/C)/C=C/C=C(/C=C/C12OC2(C)C[CH](CC1(C)C)O)\C PGYAYSRVSAJXTE-CLONMANBSA-N HMDB03020;HMDB36920 25501;32446;22344;44249;7517 InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t22?,33-,34-,38+,39+,40-/m0/s1 C08606 neoxan CPD1F-135 cpd26555 MNXM11934 kaempferol-3-O-glucopyranoside-7-O-rhamnopyranoside kaempferol-3-O-glucopyranoside-7-O-rhamnopyranoside C27H30O15 594 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O JYXSWDCPHRTYGU-QHWHWDPRSA-M InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/p-1/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 CPD1F-420 cpd26556 MNXM18804 kaempferol-3-O-[glucopyranosyl(1-6)glucopyranoside]-7-O-rhamnopyranoside kaempferol-3-O-[glucopyranosyl(1-6)glucopyranoside]-7-O-rhamnopyranoside C33H40O20 756 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O[C@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)c3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O QFSDWLPMRWDFID-CSNYLUTCSA-M 133218 InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/p-1/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32-,33-/m0/s1 CPD1F-431 cpd26557 MNXM21432 glucosyl 3-quercetin glucosyl 3-quercetin C21H19O12 464 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)[O-])c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OPJZLUXFQFQYAI-GNPVFZCLSA-M HMDB37362 28299;26478;8702;68352 InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/p-1/t12-,16-,17-,19-,21+/m1/s1 C05623 CPD1F-437 cpd26558 MNXM7459 kaempferol-3-O-rhamnopyranoside kaempferol-3-O-rhamnopyranoside C21H19O10 432 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Oc1ccc(cc1)c1oc2cc(=[O+])cc(c2c(c1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)[O-])[O-] SOSLMHZOJATCCP-MKMJNHTISA-M InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/p-1/t8-,15-,17+,18+,21+/m0/s1 CPD1F-461 cpd26559 MNXM18805 kaempferol-3-O-rhamnopyranoside-7-O-rhamnopyranoside kaempferol-3-O-rhamnopyranoside-7-O-rhamnopyranoside C27H30O14 578 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(cc1)c1oc2cc(O[C@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O PUPKKEQDLNREIM-RPSBXBBBSA-M InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/p-1/t9-,10-,17-,18-,20+,21+,22+,23+,26+,27+/m0/s1 CPD1F-462 cpd26560 MNXM521748 GA25 GA25 C20H23O6 362 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]1[C@H]2[C@]([C@H]3[C@]41CC(=C)[C@H](C4)CC3)(CCC[C@@]2(C)C(=O)[O-])C(=O)[O-] XOUJCIPAKFLTCI-XUGLMXLZSA-K InChI=1S/C20H26O6/c1-10-8-19-9-11(10)4-5-12(19)20(17(25)26)7-3-6-18(2,16(23)24)14(20)13(19)15(21)22/h11-14H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/p-3/t11?,12-,13-,14-,18-,19+,20-/m1/s1 cpd26561 MNXM11670 GA17 GA17 C20H23O7 378 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]1[C@H]2[C@]([C@H]3[C@]41CC(=C)[C@](C4)(O)CC3)(CCC[C@@]2(C)C(=O)[O-])C(=O)[O-] AUKMHZZVLPQAOX-CDNFTCFOSA-K HMDB36897 24236 InChI=1S/C20H26O7/c1-10-8-18-9-19(10,27)7-4-11(18)20(16(25)26)6-3-5-17(2,15(23)24)13(20)12(18)14(21)22/h11-13,27H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/p-3/t11-,12-,13-,17-,18+,19+,20-/m1/s1 CPD1F-86 cpd26562 MNXM10382 6-O-cis-methoxy-mycolyl-beta-D-mannopyranosyl-1-phosphoheptaprenol 6-O-cis-methoxy-mycolyl-beta-D-mannopyranosyl-1-phosphoheptaprenol C126H234O12P 1970 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCC[CH](C(=O)OC[C@H]1O[C@H](OP(=O)(OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)[O-])[C@H]([C@H]([C@@H]1O)O)O)[C@@H](CCCCCCCCCCCCCCCCC[CH]1C[CH]1CCCCCCCCCCCCCCCC[CH]([CH](CCCCCCCCCCCCCCCCCC)C)OC)O PJQBWOHRXQEQKM-RRWWVROBSA-M InChI=1S/C126H235O12P/c1-13-15-17-19-21-23-25-27-29-31-32-33-34-35-36-40-47-53-59-65-71-77-101-118(125(131)135-107-121-122(128)123(129)124(130)126(137-121)138-139(132,133)136-105-104-114(10)97-85-96-113(9)95-84-94-112(8)93-83-92-111(7)91-82-90-110(6)89-81-88-109(5)87-80-86-108(3)4)119(127)102-78-72-66-60-54-48-41-37-39-45-51-57-63-69-75-99-116-106-117(116)100-76-70-64-58-52-46-42-43-49-55-61-67-73-79-103-120(134-12)115(11)98-74-68-62-56-50-44-38-30-28-26-24-22-20-18-16-14-2/h86,88,90,92,94,96,104,115-124,126-130H,13-85,87,89,91,93,95,97-103,105-107H2,1-12H3,(H,132,133)/p-1/b109-88+,110-90+,111-92+,112-94+,113-96+,114-104+/t115?,116?,117?,118?,119-,120?,121-,122-,123+,124+,126-/m1/s1 CPD1G-105 cpd26563 MNXM10388 6-O-trans-methoxy-mycolyl-beta-D-mannopyranosyl-1-phosphoheptaprenol 6-O-trans-methoxy-mycolyl-beta-D-mannopyranosyl-1-phosphoheptaprenol C127H236O12P 1984 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCC[CH](C(=O)OC[C@H]1O[C@H](OP(=O)(OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)[O-])[C@H]([C@H]([C@@H]1O)O)O)[C@@H](CCCCCCCCCCCCCCC[CH]1C[CH]1[CH](CCCCCCCCCCCCCCC[CH]([CH](CCCCCCCCCCCCCCCCCC)C)OC)C)O GQSQYUYELIDBDZ-YFMHTUOESA-M InChI=1S/C127H237O12P/c1-14-16-18-20-22-24-26-28-30-32-33-34-35-36-37-38-39-41-47-53-59-65-71-77-101-118(126(132)136-107-122-123(129)124(130)125(131)127(138-122)139-140(133,134)137-105-104-114(10)97-85-96-113(9)95-84-94-112(8)93-83-92-111(7)91-82-90-110(6)89-81-88-109(5)87-80-86-108(3)4)120(128)102-78-72-66-60-54-48-43-46-52-58-64-70-76-100-117-106-119(117)115(11)98-74-68-62-56-50-45-42-49-55-61-67-73-79-103-121(135-13)116(12)99-75-69-63-57-51-44-40-31-29-27-25-23-21-19-17-15-2/h86,88,90,92,94,96,104,115-125,127-131H,14-85,87,89,91,93,95,97-103,105-107H2,1-13H3,(H,133,134)/p-1/b109-88+,110-90+,111-92+,112-94+,113-96+,114-104+/t115?,116?,117?,118?,119?,120-,121?,122-,123-,124+,125+,127-/m1/s1 CPD1G-106 cpd26564 MNXM10380 6-O-cis-keto-mycolyl-beta-D-mannopyranosyl-1-phosphoheptaprenol 6-O-cis-keto-mycolyl-beta-D-mannopyranosyl-1-phosphoheptaprenol C127H234O12P 1982 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCC[CH](C(=O)OC[C@H]1O[C@H](OP(=O)(OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)[O-])[C@H]([C@H]([C@@H]1O)O)O)[C@@H](CCCCCCCCCCCCCCCCCCC[CH]1C[CH]1CCCCCCCCCCCCCCCCC(=O)[CH](CCCCCCCCCCCCCCCCCC)C)O FTCCDGNTXYYXNP-RPCFBLFISA-M InChI=1S/C127H235O12P/c1-12-14-16-18-20-22-24-26-28-30-31-32-33-34-37-41-48-54-60-66-72-78-102-119(126(133)136-108-122-123(130)124(131)125(132)127(138-122)139-140(134,135)137-106-105-115(10)98-86-97-114(9)96-85-95-113(8)94-84-93-112(7)92-83-91-111(6)90-82-89-110(5)88-81-87-109(3)4)121(129)104-80-74-68-62-56-50-42-38-35-36-40-46-52-58-64-70-76-100-117-107-118(117)101-77-71-65-59-53-47-43-44-49-55-61-67-73-79-103-120(128)116(11)99-75-69-63-57-51-45-39-29-27-25-23-21-19-17-15-13-2/h87,89,91,93,95,97,105,116-119,121-125,127,129-132H,12-86,88,90,92,94,96,98-104,106-108H2,1-11H3,(H,134,135)/p-1/b110-89+,111-91+,112-93+,113-95+,114-97+,115-105+/t116?,117?,118?,119?,121-,122-,123-,124+,125+,127-/m1/s1 CPD1G-107 cpd26565 MNXM10386 6-O-trans-keto-mycolyl-beta-D-mannopyranosyl-1-phosphoheptaprenol 6-O-trans-keto-mycolyl-beta-D-mannopyranosyl-1-phosphoheptaprenol C128H236O12P 1996 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCC[CH](C(=O)OC[C@H]1O[C@H](OP(=O)(OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)[O-])[C@H]([C@H]([C@@H]1O)O)O)[C@@H](CCCCCCCCCCCCCCCC[CH]1C[CH]1[CH](CCCCCCCCCCCCCCCCC(=O)[CH](CCCCCCCCCCCCCCCCC)C)C)O AZSAIEGAPPSBOH-UDBUZGKZSA-M InChI=1S/C127H235O12P/c1-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-37-39-47-53-59-65-71-77-101-118(126(133)136-107-122-123(130)124(131)125(132)127(138-122)139-140(134,135)137-105-104-114(10)97-85-96-113(9)95-84-94-112(8)93-83-92-111(7)91-82-90-110(6)89-81-88-109(5)87-80-86-108(3)4)121(129)103-79-73-67-61-55-49-43-41-46-52-58-64-70-76-100-117-106-119(117)115(11)98-74-68-62-56-50-44-40-42-48-54-60-66-72-78-102-120(128)116(12)99-75-69-63-57-51-45-38-28-26-24-22-20-18-16-14-2/h86,88,90,92,94,96,104,115-119,121-125,127,129-132H,13-85,87,89,91,93,95,97-103,105-107H2,1-12H3,(H,134,135)/p-1/b109-88+,110-90+,111-92+,112-94+,113-96+,114-104+/t115?,116?,117?,118?,119?,121-,122-,123-,124+,125+,127-/m1/s1 CPD1G-108 cpd26566 MNXM11195 CPD1G-124 CPD1G-124 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC[CH]1C[CH]1CCCCCCCCCC[CH]1C[CH]1CCCCCCCCCCCCCCCCCC(=O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-] WEZKVQUDSKEODW-VMDFNRFRSA-M InChI=1S/C62H112N5O8P/c1-2-3-4-5-6-7-8-9-10-12-15-18-21-26-31-36-41-51-46-53(51)43-38-33-28-24-25-29-34-39-44-54-47-52(54)42-37-32-27-22-19-16-13-11-14-17-20-23-30-35-40-45-56(68)75-76(71,72)73-48-55-58(69)59(70)62(74-55)67-50-66-57-60(63)64-49-65-61(57)67/h49-55,58-59,62,69-70H,2-48H2,1H3,(H,71,72)(H2,63,64,65)/p-1/t51?,52?,53?,54?,55-,58-,59-,62-/m1/s1 CPD1G-124 cpd26567 MNXM570930 MSmB MSmB C27H40N4O14S 676 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)[C@@H](NC(=O)C)CSCc1n2c(C)c(c(=O)n2c(=O)c1C)C DUKFQTJTBSIGQL-UGVLTZHLSA-N InChI=1S/C27H40N4O14S/c1-8-10(3)30-13(9(2)26(43)31(30)25(8)42)7-46-6-12(28-11(4)33)24(41)29-15-17(35)16(34)14(5-32)44-27(15)45-23-21(39)19(37)18(36)20(38)22(23)40/h12,14-23,27,32,34-40H,5-7H2,1-4H3,(H,28,33)(H,29,41)/t12-,14-,15-,16-,17-,18-,19-,20+,21-,22-,23-,27-/m1/s1 cpd26568 MNXM7829 trehalose-cis-methoxy-mono-mycolate trehalose-cis-methoxy-mono-mycolate C97H188O14 1576 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCC[CH](C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)[C@@H](CCCCCCCCCCCCCCCCC[CH]1C[CH]1CCCCCCCCCCCCCCCC[CH]([CH](CCCCCCCCCCCCCCCCCC)C)OC)O BRQKYADGWZGFAR-ZVNWTMLTSA-N InChI=1S/C97H188O14/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-32-39-45-51-57-63-69-75-84(95(106)108-80-88-90(101)92(103)94(105)97(110-88)111-96-93(104)91(102)89(100)87(79-98)109-96)85(99)76-70-64-58-52-46-40-33-29-31-37-43-49-55-61-67-73-82-78-83(82)74-68-62-56-50-44-38-34-35-41-47-53-59-65-71-77-86(107-4)81(3)72-66-60-54-48-42-36-30-22-20-18-16-14-12-10-8-6-2/h81-94,96-105H,5-80H2,1-4H3/t81?,82?,83?,84?,85-,86?,87-,88-,89-,90-,91+,92+,93-,94-,96-,97-/m1/s1 CPD1G-1345 cpd26569 MNXM7835 trehalose-trans-methoxy-mono-mycolate trehalose-trans-methoxy-mono-mycolate C98H190O14 1590 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCC[CH](C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)[C@@H](CCCCCCCCCCCCCCC[CH]1C[CH]1[CH](CCCCCCCCCCCCCCC[CH]([CH](CCCCCCCCCCCCCCCCCC)C)OC)C)O AMROMUFVHNPOEQ-BZZONOHYSA-N InChI=1S/C98H190O14/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-33-39-45-51-57-63-69-75-84(96(107)109-80-89-91(102)93(104)95(106)98(111-89)112-97-94(105)92(103)90(101)88(79-99)110-97)86(100)76-70-64-58-52-46-40-35-38-44-50-56-62-68-74-83-78-85(83)81(3)72-66-60-54-48-42-37-34-41-47-53-59-65-71-77-87(108-5)82(4)73-67-61-55-49-43-36-32-23-21-19-17-15-13-11-9-7-2/h81-95,97-106H,6-80H2,1-5H3/t81?,82?,83?,84?,85?,86-,87?,88-,89-,90-,91-,92+,93+,94-,95-,97-,98-/m1/s1 CPD1G-1346 cpd26570 MNXM7828 trehalose-cis-keto-mono-mycolate trehalose-cis-keto-mono-mycolate C98H188O14 1588 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCC[CH](C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)[C@@H](CCCCCCCCCCCCCCCCCCC[CH]1C[CH]1CCCCCCCCCCCCCCCCC(=O)[CH](CCCCCCCCCCCCCCCCCC)C)O WPVQFTORCFMMCP-WBSUMZSHSA-N InChI=1S/C98H188O14/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-29-33-40-46-52-58-64-70-76-85(96(108)109-81-89-91(103)93(105)95(107)98(111-89)112-97-94(106)92(104)90(102)88(80-99)110-97)87(101)78-72-66-60-54-48-42-34-30-27-28-32-38-44-50-56-62-68-74-83-79-84(83)75-69-63-57-51-45-39-35-36-41-47-53-59-65-71-77-86(100)82(3)73-67-61-55-49-43-37-31-21-19-17-15-13-11-9-7-5-2/h82-85,87-95,97-99,101-107H,4-81H2,1-3H3/t82?,83?,84?,85?,87-,88-,89-,90-,91-,92+,93+,94-,95-,97-,98-/m1/s1 CPD1G-1353 cpd26571 MNXM7834 trehalose-trans-keto-mono-mycolate trehalose-trans-keto-mono-mycolate C99H190O14 1602 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCC[CH](C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)[C@@H](CCCCCCCCCCCCCCCC[CH]1C[CH]1[CH](CCCCCCCCCCCCCCCCC(=O)[CH](CCCCCCCCCCCCCCCCC)C)C)O ZHIKIEYTXXJMOG-UQWWGAJESA-N InChI=1S/C98H188O14/c1-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-31-39-45-51-57-63-69-75-84(96(108)109-80-89-91(103)93(105)95(107)98(111-89)112-97-94(106)92(104)90(102)88(79-99)110-97)87(101)77-71-65-59-53-47-41-35-33-38-44-50-56-62-68-74-83-78-85(83)81(3)72-66-60-54-48-42-36-32-34-40-46-52-58-64-70-76-86(100)82(4)73-67-61-55-49-43-37-30-20-18-16-14-12-10-8-6-2/h81-85,87-95,97-99,101-107H,5-80H2,1-4H3/t81?,82?,83?,84?,85?,87-,88-,89-,90-,91-,92+,93+,94-,95-,97-,98-/m1/s1 CPD1G-1354 cpd26572 MNXM19486 MAPc MAPc null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD1G-1531 cpd26573 MNXM491559 arabinogalactan-cis-methoxy-mycolate arabinogalactan-cis-methoxy-mycolate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd26574 MNXM491561 arabinogalactan-trans-methoxy-mycolate arabinogalactan-trans-methoxy-mycolate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd26575 MNXM491558 arabinogalactan-cis-keto-mycolate arabinogalactan-cis-keto-mycolate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd26576 MNXM491560 arabinogalactan-trans-keto-mycolate arabinogalactan-trans-keto-mycolate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd26577 MNXM19426 mBBr mBBr C10H11BrN2O2 271 ModelSEED 0 1 0 null 0 10000000 10000000 null null null BrCc1c(C)c(=O)n2n1c(C)c(c2=O)C AHEWZZJEDQVLOP-UHFFFAOYSA-N 62825 InChI=1S/C10H11BrN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3 CPD1G-159 cpd26578 MNXM16354 AcCySR AcCySR C15H18N3O5S 353 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@H](C(=O)[O-])CSCc1n2c(C)c(c(=O)n2c(=O)c1C)C OCWISULNZLQXBL-NSHDSACASA-M InChI=1S/C15H19N3O5S/c1-7-9(3)17-12(8(2)14(21)18(17)13(7)20)6-24-5-11(15(22)23)16-10(4)19/h11H,5-6H2,1-4H3,(H,16,19)(H,22,23)/p-1/t11-/m0/s1 CPD1G-185 cpd26579 MNXM11196 CPD1G-204 CPD1G-204 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC[CH]([CH](CCCCCCCCCCCCCCCC[CH]1C[CH]1CCCCCCCCCCCCCCCCCC(=O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])OC)C PKNCKRDTNMPDGF-DWUGNXIESA-M InChI=1S/C69H128N5O9P/c1-4-5-6-7-8-9-10-11-12-14-19-24-29-34-39-44-49-58(2)61(80-3)52-47-42-37-32-27-22-18-17-21-26-31-36-41-46-51-60-54-59(60)50-45-40-35-30-25-20-15-13-16-23-28-33-38-43-48-53-63(75)83-84(78,79)81-55-62-65(76)66(77)69(82-62)74-57-73-64-67(70)71-56-72-68(64)74/h56-62,65-66,69,76-77H,4-55H2,1-3H3,(H,78,79)(H2,70,71,72)/p-1/t58?,59?,60?,61?,62-,65-,66-,69-/m1/s1 CPD1G-204 cpd26580 MNXM11197 CPD1G-252 CPD1G-252 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC[CH]([CH](CCCCCCCCCCCCCCC[CH]([CH]1C[CH]1CCCCCCCCCCCCCCCCCC(=O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])C)OC)C GFCMIDIMFCTAQL-ANSBXWRMSA-M InChI=1S/C70H130N5O9P/c1-5-6-7-8-9-10-11-12-13-15-19-25-30-35-40-45-50-59(3)62(81-4)52-47-42-37-32-27-22-18-20-24-29-34-39-44-49-58(2)61-54-60(61)51-46-41-36-31-26-21-16-14-17-23-28-33-38-43-48-53-64(76)84-85(79,80)82-55-63-66(77)67(78)70(83-63)75-57-74-65-68(71)72-56-73-69(65)75/h56-63,66-67,70,77-78H,5-55H2,1-4H3,(H,79,80)(H2,71,72,73)/p-1/t58?,59?,60?,61?,62?,63-,66-,67-,70-/m1/s1 CPD1G-252 cpd26581 MNXM1190 cerotoyl-CoA cerotoyl-CoA C47H82N7O17P3S 1145 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O FHLYYFPJDVYWQH-CPIGOPAHSA-J HMDB06459 390260;390394 52966;64868 InChI=1S/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-4/t36-,40-,41-,42+,46-/m1/s1 CPD1G-277 cpd26582 MNXM5459 2-carboxyl-cerotoyl-CoA 2-carboxyl-cerotoyl-CoA C48H81N7O19P3S 1189 ModelSEED -5 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCC[CH](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)C(=O)[O-] VUYDEKMWDHLSSI-RVNPWDOLSA-I 83578;84305 InChI=1S/C48H86N7O19P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-35(46(60)61)47(62)78-30-29-50-37(56)27-28-51-44(59)41(58)48(2,3)32-71-77(68,69)74-76(66,67)70-31-36-40(73-75(63,64)65)39(57)45(72-36)55-34-54-38-42(49)52-33-53-43(38)55/h33-36,39-41,45,57-58H,4-32H2,1-3H3,(H,50,56)(H,51,59)(H,60,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-5/t35?,36-,39-,40-,41+,45-/m1/s1 CPD1G-332 cpd26583 MNXM11198 CPD1G-360 CPD1G-360 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC[CH](C(=O)CCCCCCCCCCCCCCCC[CH]1C[CH]1CCCCCCCCCCCCCCCCCCCC(=O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])C YUEXMKVVZQWYDU-QFAWNILUSA-M InChI=1S/C70H128N5O9P/c1-3-4-5-6-7-8-9-10-11-15-20-25-30-35-40-45-50-59(2)62(76)53-48-43-38-33-28-23-19-18-22-27-32-37-42-47-52-61-55-60(61)51-46-41-36-31-26-21-16-13-12-14-17-24-29-34-39-44-49-54-64(77)84-85(80,81)82-56-63-66(78)67(79)70(83-63)75-58-74-65-68(71)72-57-73-69(65)75/h57-61,63,66-67,70,78-79H,3-56H2,1-2H3,(H,80,81)(H2,71,72,73)/p-1/t59?,60?,61?,63-,66-,67-,70-/m1/s1 CPD1G-360 cpd26584 MNXM11199 CPD1G-408 CPD1G-408 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCC[CH](C(=O)CCCCCCCCCCCCCCCC[CH]([CH]1C[CH]1CCCCCCCCCCCCCCCCCCC(=O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])C)C LFSDBMUVWSIWPX-DYJPECKTSA-M InChI=1S/C70H128N5O9P/c1-4-5-6-7-8-9-10-11-14-20-25-30-35-40-45-50-59(3)62(76)52-47-42-37-32-27-22-18-17-19-24-29-34-39-44-49-58(2)61-54-60(61)51-46-41-36-31-26-21-15-12-13-16-23-28-33-38-43-48-53-64(77)84-85(80,81)82-55-63-66(78)67(79)70(83-63)75-57-74-65-68(71)72-56-73-69(65)75/h56-61,63,66-67,70,78-79H,4-55H2,1-3H3,(H,80,81)(H2,71,72,73)/p-1/t58?,59?,60?,61?,63-,66-,67-,70-/m1/s1 CPD1G-408 cpd26585 MNXM3574 D-mannopyranosyl-1-phosphoheptaprenol D-mannopyranosyl-1-phosphoheptaprenol C41H68O9P 736 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)[O-])[C@H]([C@H]([C@@H]1O)O)O KNRYHIZEERVTPD-IEVNQIKVSA-M InChI=1S/C41H69O9P/c1-30(2)15-9-16-31(3)17-10-18-32(4)19-11-20-33(5)21-12-22-34(6)23-13-24-35(7)25-14-26-36(8)27-28-48-51(46,47)50-41-40(45)39(44)38(43)37(29-42)49-41/h15,17,19,21,23,25,27,37-45H,9-14,16,18,20,22,24,26,28-29H2,1-8H3,(H,46,47)/p-1/b31-17+,32-19+,33-21+,34-23+,35-25+,36-27+/t37-,38-,39+,40+,41-/m1/s1 CPD1G-69 cpd26586 MNXM10383 6-O-mycolyl-trehalose-6-phosphate 6-O-mycolyl-trehalose-6-phosphate C44H81O16P 898 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCC[CH](C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(=O)([O-])[O-])[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)[C@@H](CCCCCCCCCCCCCCC[CH]1C[CH]1CCCCCCCCCC[CH]1C[CH]1CCCCCCCCCCCCCCCCCC)O GXOBNDAJNVBERI-BGZCIIMLSA-L 133317 InChI=1S/C90H173O16P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-34-38-42-50-56-62-68-78(88(98)102-72-80-82(92)84(94)86(96)89(104-80)106-90-87(97)85(95)83(93)81(105-90)73-103-107(99,100)101)79(91)69-63-57-51-43-39-35-31-33-37-41-47-53-59-65-75-71-77(75)67-61-55-49-45-44-48-54-60-66-76-70-74(76)64-58-52-46-40-36-32-29-20-18-16-14-12-10-8-6-4-2/h74-87,89-97H,3-73H2,1-2H3,(H2,99,100,101)/p-2/t74?,75?,76?,77?,78?,79-,80-,81-,82-,83-,84+,85+,86-,87-,89-,90-/m1/s1 CPD1G-768 cpd26587 MNXM10381 6-O-cis-methoxy-mycolyl-trehalose-6-phosphate 6-O-cis-methoxy-mycolyl-trehalose-6-phosphate C97H187O17P 1656 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCC[CH](C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(=O)([O-])[O-])[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)[C@@H](CCCCCCCCCCCCCCCCC[CH]1C[CH]1CCCCCCCCCCCCCCCC[CH]([CH](CCCCCCCCCCCCCCCCCC)C)OC)O NYSGJFYKJQFMRN-ZVNWTMLTSA-L InChI=1S/C97H189O17P/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-32-39-45-51-57-63-69-75-84(95(105)110-79-87-89(99)91(101)93(103)96(112-87)114-97-94(104)92(102)90(100)88(113-97)80-111-115(106,107)108)85(98)76-70-64-58-52-46-40-33-29-31-37-43-49-55-61-67-73-82-78-83(82)74-68-62-56-50-44-38-34-35-41-47-53-59-65-71-77-86(109-4)81(3)72-66-60-54-48-42-36-30-22-20-18-16-14-12-10-8-6-2/h81-94,96-104H,5-80H2,1-4H3,(H2,106,107,108)/p-2/t81?,82?,83?,84?,85-,86?,87-,88-,89-,90-,91+,92+,93-,94-,96-,97-/m1/s1 CPD1G-771 cpd26588 MNXM10387 6-O-trans-methoxy-mycolyl-trehalose-6-phosphate 6-O-trans-methoxy-mycolyl-trehalose-6-phosphate C98H189O17P 1670 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCC[CH](C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(=O)([O-])[O-])[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)[C@@H](CCCCCCCCCCCCCCC[CH]1C[CH]1[CH](CCCCCCCCCCCCCCC[CH]([CH](CCCCCCCCCCCCCCCCCC)C)OC)C)O XLNAXSPACRJUAD-BZZONOHYSA-L InChI=1S/C98H191O17P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-33-39-45-51-57-63-69-75-84(96(106)111-79-88-90(100)92(102)94(104)97(113-88)115-98-95(105)93(103)91(101)89(114-98)80-112-116(107,108)109)86(99)76-70-64-58-52-46-40-35-38-44-50-56-62-68-74-83-78-85(83)81(3)72-66-60-54-48-42-37-34-41-47-53-59-65-71-77-87(110-5)82(4)73-67-61-55-49-43-36-32-23-21-19-17-15-13-11-9-7-2/h81-95,97-105H,6-80H2,1-5H3,(H2,107,108,109)/p-2/t81?,82?,83?,84?,85?,86-,87?,88-,89-,90-,91-,92+,93+,94-,95-,97-,98-/m1/s1 CPD1G-772 cpd26589 MNXM10379 6-O-cis-keto-mycolyl-trehalose-6-phosphate 6-O-cis-keto-mycolyl-trehalose-6-phosphate C98H187O17P 1668 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCC[CH](C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(=O)([O-])[O-])[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)[C@@H](CCCCCCCCCCCCCCCCCCC[CH]1C[CH]1CCCCCCCCCCCCCCCCC(=O)[CH](CCCCCCCCCCCCCCCCCC)C)O ZLTUMIJWNAQHQS-WBSUMZSHSA-L InChI=1S/C98H189O17P/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-29-33-40-46-52-58-64-70-76-85(96(107)111-80-88-90(101)92(103)94(105)97(113-88)115-98-95(106)93(104)91(102)89(114-98)81-112-116(108,109)110)87(100)78-72-66-60-54-48-42-34-30-27-28-32-38-44-50-56-62-68-74-83-79-84(83)75-69-63-57-51-45-39-35-36-41-47-53-59-65-71-77-86(99)82(3)73-67-61-55-49-43-37-31-21-19-17-15-13-11-9-7-5-2/h82-85,87-95,97-98,100-106H,4-81H2,1-3H3,(H2,108,109,110)/p-2/t82?,83?,84?,85?,87-,88-,89-,90-,91-,92+,93+,94-,95-,97-,98-/m1/s1 CPD1G-773 cpd26590 MNXM10385 6-O-trans-keto-mycolyl-trehalose-6-phosphate 6-O-trans-keto-mycolyl-trehalose-6-phosphate C99H189O17P 1682 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCC[CH](C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(=O)([O-])[O-])[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)[C@@H](CCCCCCCCCCCCCCCC[CH]1C[CH]1[CH](CCCCCCCCCCCCCCCCC(=O)[CH](CCCCCCCCCCCCCCCCC)C)C)O WFTJPLICCFEYDD-UQWWGAJESA-L InChI=1S/C98H189O17P/c1-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-31-39-45-51-57-63-69-75-84(96(107)111-79-88-90(101)92(103)94(105)97(113-88)115-98-95(106)93(104)91(102)89(114-98)80-112-116(108,109)110)87(100)77-71-65-59-53-47-41-35-33-38-44-50-56-62-68-74-83-78-85(83)81(3)72-66-60-54-48-42-36-32-34-40-46-52-58-64-70-76-86(99)82(4)73-67-61-55-49-43-37-30-20-18-16-14-12-10-8-6-2/h81-85,87-95,97-98,100-106H,5-80H2,1-4H3,(H2,108,109,110)/p-2/t81?,82?,83?,84?,85?,87-,88-,89-,90-,91-,92+,93+,94-,95-,97-,98-/m1/s1 CPD1G-774 cpd26591 MNXM10384 6-O-mycolyl-beta-D-mannopyranosyl-1-phosphoheptaprenol 6-O-mycolyl-beta-D-mannopyranosyl-1-phosphoheptaprenol C73H128O11P 1212 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCC[CH](C(=O)OC[C@H]1O[C@H](OP(=O)(OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)[O-])[C@H]([C@H]([C@@H]1O)O)O)[C@@H](CCCCCCCCCCCCCCC[CH]1C[CH]1CCCCCCCCCC[CH]1C[CH]1CCCCCCCCCCCCCCCCCC)O HBBSTOBYAYOIAG-WEXGCOGLSA-M InChI=1S/C119H219O11P/c1-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-38-42-46-50-58-64-70-94-112(113(120)95-71-65-59-51-47-43-39-41-45-49-55-61-67-91-109-99-111(109)93-69-63-57-53-52-56-62-68-92-110-98-108(110)90-66-60-54-48-44-40-37-28-26-24-22-20-18-16-14-12-2)118(124)127-100-114-115(121)116(122)117(123)119(129-114)130-131(125,126)128-97-96-107(10)89-77-88-106(9)87-76-86-105(8)85-75-84-104(7)83-74-82-103(6)81-73-80-102(5)79-72-78-101(3)4/h78,80,82,84,86,88,96,108-117,119-123H,11-77,79,81,83,85,87,89-95,97-100H2,1-10H3,(H,125,126)/p-1/b102-80+,103-82+,104-84+,105-86+,106-88+,107-96+/t108?,109?,110?,111?,112?,113-,114-,115-,116+,117+,119-/m1/s1 CPD1G-83 cpd26592 MNXM22162 trehalose-di-mycolate trehalose-di-mycolate C130H250O15 2050 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCC[CH]([CH](C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[CH]([CH](CCCCCCCCCCCCCCCCCCCCCCCCC)O)CCCCCCCCCC[CH]3C[CH]3CCCCCCCCCCCCCCCCCC)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)CCCCCCCCCC[CH]1C[CH]1CCCCCCCCCCCCCCCCCC)O DJUMKUNMJWRLAX-UHFFFAOYSA-N InChI=1S/C130H250O15/c1-5-9-13-17-21-25-29-33-37-41-43-45-47-49-51-53-57-61-65-71-81-89-97-105-117(131)116(104-96-88-80-74-73-78-86-94-102-114-108-112(114)100-92-84-76-68-63-59-55-40-36-32-28-24-20-16-12-8-4)128(140)142-110-120-122(134)124(136)126(138)130(144-120)145-129-125(137)123(135)121(133)119(143-129)109-141-127(139)115(103-95-87-79-70-64-60-56-52-50-48-46-44-42-38-34-30-26-22-18-14-10-6-2)118(132)106-98-90-82-72-66-69-77-85-93-101-113-107-111(113)99-91-83-75-67-62-58-54-39-35-31-27-23-19-15-11-7-3/h111-126,129-138H,5-110H2,1-4H3 cpd26593 MNXM22161 trehalose-cis-methoxy-di-mycolate trehalose-cis-methoxy-di-mycolate C182H354O17 2810 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCC[CH](C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[CH]([CH](CCCCCCCCCCCCCCCCC[CH]3C[CH]3CCCCCCCCCCCCCCCC[CH]([CH](CCCCCCCCCCCCCCCCCC)C)OC)O)CCCCCCCCCCCCCCCCCCCCCCCC)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)[CH](CCCCCCCCCCCCCCCCC[CH]1C[CH]1CCCCCCCCCCCCCCCC[CH]([CH](CCCCCCCCCCCCCCCCCC)C)OC)O RZQKBZRYWGQSEN-BNGQEBJNSA-N InChI=1S/C182H354O17/c1-9-13-17-21-25-29-33-37-41-45-47-49-51-53-55-63-77-89-101-113-125-137-149-165(167(183)151-139-127-115-103-91-79-65-57-61-73-85-97-109-121-133-145-161-155-163(161)147-135-123-111-99-87-75-67-69-81-93-105-117-129-141-153-169(193-7)159(5)143-131-119-107-95-83-71-59-43-39-35-31-27-23-19-15-11-3)179(191)195-157-171-173(185)175(187)177(189)181(197-171)199-182-178(190)176(188)174(186)172(198-182)158-196-180(192)166(150-138-126-114-102-90-78-64-56-54-52-50-48-46-42-38-34-30-26-22-18-14-10-2)168(184)152-140-128-116-104-92-80-66-58-62-74-86-98-110-122-134-146-162-156-164(162)148-136-124-112-100-88-76-68-70-82-94-106-118-130-142-154-170(194-8)160(6)144-132-120-108-96-84-72-60-44-40-36-32-28-24-20-16-12-4/h159-178,181-190H,9-158H2,1-8H3/t159?,160?,161?,162?,163?,164?,165?,166?,167?,168?,169?,170?,171-,172-,173-,174-,175+,176+,177-,178-,181-,182-/m1/s1 CPD1G-852 cpd26594 MNXM22164 trehalose-trans-methoxy-di-mycolate trehalose-trans-methoxy-di-mycolate C184H358O17 2838 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCC[CH](C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[CH]([C@@H](CCCCCCCCCCCCCCC[CH]3C[CH]3[CH](CCCCCCCCCCCCCCC[CH]([CH](CCCCCCCCCCCCCCCCCC)C)OC)C)O)CCCCCCCCCCCCCCCCCCCCCCCCCC)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)[C@@H](CCCCCCCCCCCCCCC[CH]1C[CH]1[CH](CCCCCCCCCCCCCCC[CH]([CH](CCCCCCCCCCCCCCCCCC)C)OC)C)O FNZDDVMFMYQUNU-XCLGSGGLSA-N InChI=1S/C184H358O17/c1-11-15-19-23-27-31-35-39-43-47-49-51-53-55-57-59-61-65-77-89-101-113-125-137-149-165(169(185)151-139-127-115-103-91-79-69-75-87-99-111-123-135-147-163-155-167(163)159(5)143-131-119-107-95-83-73-67-81-93-105-117-129-141-153-171(195-9)161(7)145-133-121-109-97-85-71-63-45-41-37-33-29-25-21-17-13-3)181(193)197-157-173-175(187)177(189)179(191)183(199-173)201-184-180(192)178(190)176(188)174(200-184)158-198-182(194)166(150-138-126-114-102-90-78-66-62-60-58-56-54-52-50-48-44-40-36-32-28-24-20-16-12-2)170(186)152-140-128-116-104-92-80-70-76-88-100-112-124-136-148-164-156-168(164)160(6)144-132-120-108-96-84-74-68-82-94-106-118-130-142-154-172(196-10)162(8)146-134-122-110-98-86-72-64-46-42-38-34-30-26-22-18-14-4/h159-180,183-192H,11-158H2,1-10H3/t159?,160?,161?,162?,163?,164?,165?,166?,167?,168?,169-,170-,171?,172?,173-,174-,175-,176-,177+,178+,179-,180-,183-,184-/m1/s1 CPD1G-853 cpd26595 MNXM22160 trehalose-cis-keto-di-mycolate trehalose-cis-keto-di-mycolate C184H354O17 2834 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCC[CH](C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[CH]([C@@H](CCCCCCCCCCCCCCCCCCC[CH]3C[CH]3CCCCCCCCCCCCCCCCC(=O)[CH](CCCCCCCCCCCCCCCCCC)C)O)CCCCCCCCCCCCCCCCCCCCCCCC)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)[C@@H](CCCCCCCCCCCCCCCCCCC[CH]1C[CH]1CCCCCCCCCCCCCCCCC(=O)[CH](CCCCCCCCCCCCCCCCCC)C)O JMEGKOQDFJPDPC-LZOCTMARSA-N InChI=1S/C184H354O17/c1-7-11-15-19-23-27-31-35-39-43-45-47-49-51-57-65-79-91-103-115-127-139-151-167(171(187)155-143-131-119-107-95-83-67-59-53-55-63-75-87-99-111-123-135-147-163-157-165(163)149-137-125-113-101-89-77-69-71-81-93-105-117-129-141-153-169(185)161(5)145-133-121-109-97-85-73-61-41-37-33-29-25-21-17-13-9-3)181(195)197-159-173-175(189)177(191)179(193)183(199-173)201-184-180(194)178(192)176(190)174(200-184)160-198-182(196)168(152-140-128-116-104-92-80-66-58-52-50-48-46-44-40-36-32-28-24-20-16-12-8-2)172(188)156-144-132-120-108-96-84-68-60-54-56-64-76-88-100-112-124-136-148-164-158-166(164)150-138-126-114-102-90-78-70-72-82-94-106-118-130-142-154-170(186)162(6)146-134-122-110-98-86-74-62-42-38-34-30-26-22-18-14-10-4/h161-168,171-180,183-184,187-194H,7-160H2,1-6H3/t161?,162?,163?,164?,165?,166?,167?,168?,171-,172-,173-,174-,175-,176-,177+,178+,179-,180-,183-,184-/m1/s1 CPD1G-854 cpd26596 MNXM22163 trehalose-trans-keto-di-mycolate trehalose-trans-keto-di-mycolate C186H358O17 2862 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCCCCCCCCCC[CH](C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[CH]([C@@H](CCCCCCCCCCCCCCCC[CH]3C[CH]3[CH](CCCCCCCCCCCCCCCCC(=O)[CH](CCCCCCCCCCCCCCCCC)C)C)O)CCCCCCCCCCCCCCCCCCCCCCCCCC)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)[C@@H](CCCCCCCCCCCCCCCC[CH]1C[CH]1[CH](CCCCCCCCCCCCCCCCC(=O)[CH](CCCCCCCCCCCCCCCCC)C)C)O AGNTXTQVQGWABR-CVAONIELSA-N InChI=1S/C186H358O17/c1-9-13-17-21-25-29-33-37-41-45-47-49-51-53-55-65-79-91-103-115-127-139-151-167(173(189)155-143-131-119-107-95-83-67-59-57-63-77-89-101-113-125-137-149-165-157-169(165)161(5)145-133-121-109-97-85-73-69-71-81-93-105-117-129-141-153-171(187)163(7)147-135-123-111-99-87-75-61-43-39-35-31-27-23-19-15-11-3)183(197)199-159-175-177(191)179(193)181(195)185(201-175)203-186-182(196)180(194)178(192)176(202-186)160-200-184(198)168(152-140-128-116-104-92-80-66-56-54-52-50-48-46-42-38-34-30-26-22-18-14-10-2)174(190)156-144-132-120-108-96-84-68-60-58-64-78-90-102-114-126-138-150-166-158-170(166)162(6)146-134-122-110-98-86-74-70-72-82-94-106-118-130-142-154-172(188)164(8)148-136-124-112-100-88-76-62-44-40-36-32-28-24-20-16-12-4/h161-170,173-182,185-186,189-196H,9-160H2,1-8H3/t161?,162?,163?,164?,165?,166?,167?,168?,169?,170?,173?,174?,175-,176?,177-,178-,179+,180+,181-,182-,185-,186-/m1/s1 CPD1G-855 cpd26597 MNXM507086 CPD3DJ-82 CPD3DJ-82 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCC[C@H]([C@@H](NC(=O)*)CO)O cpd26598 MNXM22013 tetrahydrobiopterin-glucoside tetrahydrobiopterin-glucoside C15H25N5O8 403 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[CH]([CH]([C@H]2CNc3c(N2)c(=O)[nH]c(n3)N)O)C)[C@@H]([C@H]([C@@H]1O)O)O SWJBYJXTNZNTIR-MRGAAEDTSA-O InChI=1S/C15H25N5O8/c1-4(27-14-11(25)10(24)9(23)6(3-21)28-14)8(22)5-2-17-12-7(18-5)13(26)20-15(16)19-12/h4-6,8-11,14,18,21-25H,2-3H2,1H3,(H4,16,17,19,20,26)/p+1/t4?,5?,6-,8?,9-,10+,11-,14+/m1/s1 CPD490-7 cpd26599 MNXM10899 CDP-N-dimethylethanolamine CDP-N-dimethylethanolamine C13H23N4O11P2 474 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C[NH+](CCOP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)[O-])[O-])C FOYCPAILIPEVBT-HJQYOEGKSA-M 64676;65117 InChI=1S/C13H24N4O11P2/c1-16(2)5-6-25-29(21,22)28-30(23,24)26-7-8-10(18)11(19)12(27-8)17-4-3-9(14)15-13(17)20/h3-4,8,10-12,18-19H,5-7H2,1-2H3,(H,21,22)(H,23,24)(H2,14,15,20)/p-1/t8-,10-,11-,12-/m1/s1 CPD4FS-1 cpd26600 MNXM87593 trans-ABA alcohol trans-ABA alcohol C15H22O3 250 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC/C=C(/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C)\C 27068 CPD4FS-8 cpd26601 MNXM21753 inactive simvastatin inactive simvastatin C25H38O5 418 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC(C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)(C)C RYMZZMVNJRMUDD-HGQWONQESA-N HMDB05007;HMDB14779 9150;45577 InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 CPD66-17 cpd26602 MNXM491056 active simvastatin active simvastatin C25H39O6 436 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCC(C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@H](C[C@H](CC(=O)[O-])O)O)[C@H](C=C2)C)(C)C XWLXKKNPFMNSFA-MISMWVMXSA-M InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/p-1/t15-,16-,18-,19?,20-,21-,23-/m0/s1 cpd26603 MNXM8029 pregn-5-ene-3,20-dione-17-ol pregn-5-ene-3,20-dione-17-ol C21H30O3 330 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CCC2(C(=CC[CH]3[CH]2CCC2([CH]3CCC2(O)C(=O)C)C)C1)C RCFJDVCRANOZEL-CEGNMAFCSA-N HMDB62522 196366 63843 InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,16-18,24H,5-12H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 CPD66-27 cpd26604 MNXM6391 pregn-5-ene-3,20-dione pregn-5-ene-3,20-dione C21H30O2 314 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C(=O)C)C)C1)C MNRHZPCIEGLWGK-LEKSSAKUSA-N HMDB62521 196344 63837 InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,16-19H,5-12H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 CPD66-28 cpd26605 MNXM32182 1,2-dipalmitoylglycerol 1,2-dipalmitoylglycerol C35H68O5 568 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)CO JEJLGIQLPYYGEE-XIFFEERXSA-N HMDB07098 82929 InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1 CPD66-34 cpd26606 MNXM22187 glycerol tripalmitate glycerol tripalmitate C51H98O6 806 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC PVNIQBQSYATKKL-UHFFFAOYSA-N HMDB05356 77393 InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3 CPD66-35 cpd26607 MNXM89698 CPD66-39 CPD66-39 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CCCC(=O)[O-] 71627;71667 CPD66-39 cpd26608 MNXM46082 C16 dihydroceramide C16 dihydroceramide C34H69NO3 539 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](CCCCCCCCCCCCCCC)O)CO GCGTXOVNNFGTPQ-JHOUSYSJSA-N HMDB11760 67042 InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1 CPD66-40 cpd26609 MNXM82547 sphing-4-enine-16-ceramide sphing-4-enine-16-ceramide C34H67NO3 537 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO YDNKGFDKKRUKPY-TURZORIXSA-N HMDB04949 72959 InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1 CPD66-41 cpd26610 MNXM82252 C16 sphingomyelin C16 sphingomyelin C39H79N2O6P 702 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)COP(=O)(OCC[N+](C)(C)C)[O-] RWKUXQNLWDTSLO-GWQJGLRPSA-N HMDB10169;HMDB12098;HMDB61712 78646;85591 InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m0/s1 CPD66-42 cpd26611 MNXM35405 2-palmitoylglycerol 2-palmitoylglycerol C19H38O4 330 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)OC(CO)CO BBNYCLAREVXOSG-UHFFFAOYSA-N HMDB11533 75455 InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h18,20-21H,2-17H2,1H3 CPD66-43 cpd26612 MNXM51135 dipalmitoyl-L-1-phosphatidyl-inositol dipalmitoyl-L-1-phosphatidyl-inositol C41H78O13P 810 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)[O-] IBUKXRINTKQBRQ-UTWKUMGCSA-M InChI=1S/C41H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)51-31-33(32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48)53-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36-41,44-48H,3-32H2,1-2H3,(H,49,50)/p-1/t33-,36-,37-,38+,39+,40+,41-/m0/s1 CPD66-45 cpd26613 MNXM51134 dipalmitoyl-1-phosphatidyl-1D-myo-inositol 4-phosphate dipalmitoyl-1-phosphatidyl-1D-myo-inositol 4-phosphate C41H77O16P2 890 ModelSEED -3 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)OP(=O)([O-])[O-])[O-] UJVUMTUBMCYKBK-AKQYFKSZSA-K InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)40(37(45)39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/p-3/t33?,36-,37+,38-,39-,40+,41+/m1/s1 CPD66-46 cpd26614 MNXM62834 Myristamide Myristamide C14H29NO 227 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC(=O)N QEALYLRSRQDCRA-UHFFFAOYSA-N InChI=1S/C14H29NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H2,15,16) CPD6666-2 cpd26615 MNXM67516 Hexadecanamide Hexadecanamide C16H33NO 255 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)N HSEMFIZWXHQJAE-UHFFFAOYSA-N HMDB12273 74475 InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18) CPD6666-3 cpd26616 MNXM60186 linoleoyl ethanolamide linoleoyl ethanolamide C20H37NO2 323 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO KQXDGUVSAAQARU-HZJYTTRNSA-N HMDB12252 64032 InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9- CPD6666-4 cpd26617 MNXM164803 GlcNAc-Mal GlcNAc-Mal C12H17NO10 337 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[CH](C(=O)[O-])CC(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)NC(=O)C COBMRTSHZAUOCY-AEPXCPOWSA-L InChI=1S/C12H19NO10/c1-4(15)13-8-10(19)9(18)6(3-14)23-12(8)22-5(11(20)21)2-7(16)17/h5-6,8-10,12,14,18-19H,2-3H2,1H3,(H,13,15)(H,16,17)(H,20,21)/p-2/t5?,6-,8-,9-,10-,12+/m1/s1 CPD8J2-1 cpd26618 MNXM164800 GlcN-Mal GlcN-Mal C10H16NO9 295 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[CH](C(=O)[O-])CC(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)[NH3+] DFSUVSNIIHLGAX-XUUVYKHMSA-M InChI=1S/C10H17NO9/c11-6-8(16)7(15)4(2-12)20-10(6)19-3(9(17)18)1-5(13)14/h3-4,6-8,10,12,15-16H,1-2,11H2,(H,13,14)(H,17,18)/p-1/t3?,4-,6-,7-,8-,10+/m1/s1 CPD8J2-2 cpd26619 MNXM43231 BSH BSH C13H21N2O10S 398 ModelSEED -1 1 0 null 0 10000000 10000000 null null null SC[CH](C(=O)N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[CH](C(=O)[O-])CC(=O)[O-])[NH3+] UHNHELGKNQMNGF-AOQKXWSCSA-M 61338;64876 InChI=1S/C13H22N2O10S/c14-4(3-26)11(21)15-8-10(20)9(19)6(2-16)25-13(8)24-5(12(22)23)1-7(17)18/h4-6,8-10,13,16,19-20,26H,1-3,14H2,(H,15,21)(H,17,18)(H,22,23)/p-1/t4-,5-,6+,8+,9+,10+,13-/m0/s1 CPD8J2-3 cpd26620 MNXM19842 neopentalenoketolactone neopentalenoketolactone C15H17O5 278 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C1OCC(=O)[C@]23[C@@H](C1)C(=C[CH]3CC(C2)(C)C)C(=O)[O-] LWQZJCWSXXFPFZ-UVAUTFSSSA-M InChI=1S/C15H18O5/c1-14(2)5-8-3-9(13(18)19)10-4-12(17)20-6-11(16)15(8,10)7-14/h3,8,10H,4-7H2,1-2H3,(H,18,19)/p-1/t8?,10-,15+/m0/s1 CPDMETA-13642 cpd26621 MNXM20344 pentalenate pentalenate C15H21O3 250 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C1=C[CH]2C3([CH]1CC[C@H]3C)CC([C@@H]2O)(C)C WBLTVUMJMJIOGQ-YCGCYHNXSA-M 68649;68665 InChI=1S/C15H22O3/c1-8-4-5-10-9(13(17)18)6-11-12(16)14(2,3)7-15(8,10)11/h6,8,10-12,16H,4-5,7H2,1-3H3,(H,17,18)/p-1/t8-,10+,11-,12-,15+/m1/s1 C20405 CPDMETA-13643 cpd26622 MNXM681023 quercetin-3-O-rhamnoside-7-O-rhamnoside quercetin-3-O-rhamnoside-7-O-rhamnoside C27H31O15 596 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@H]1[CH](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2ccc(c(c2)O)O)O[C@H]([C@@H]([C@H]1O)O)C GZSCBFBKKBBBJK-SVNAZGMCSA-M InChI=1S/C27H32O15/c1-8-17(31)20(34)22(36)26(38-8)40-11-6-14(30)16-15(7-11)41-24(10-3-4-12(28)13(29)5-10)25(19(16)33)42-27-23(37)21(35)18(32)9(2)39-27/h3-5,7-9,11,17-18,20-23,26-32,34-37H,6H2,1-2H3/p-1/t8-,9-,11?,17-,18-,20+,21+,22+,23+,26?,27+/m0/s1 cpd26623 MNXM8144 4-hydroxybutylglucosinolate 4-hydroxybutylglucosinolate C11H20NO10S2 391 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OCCCC/C(=N\OS(=O)(=O)[O-])/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C11H21NO10S2/c13-4-2-1-3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(5-14)21-11/h6,8-11,13-17H,1-5H2,(H,18,19,20)/b12-7+/t6-,8-,9+,10-,11+/m1/s1/CRV:24.6 CPDQT-274 cpd26624 MNXM10336 5-methylthiopentyldesulfoglucosinolate 5-methylthiopentyldesulfoglucosinolate C13H25NO6S2 355 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCCCCC/C(=N\O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O HKIBRYCZLMJRFT-KHXSHCKASA-N InChI=1S/C13H25NO6S2/c1-21-6-4-2-3-5-9(14-19)22-13-12(18)11(17)10(16)8(7-15)20-13/h8,10-13,15-19H,2-7H2,1H3/b14-9+/t8-,10-,11+,12-,13+/m1/s1 CPDQT-285 cpd26625 MNXM14992 6-methylsulfinylhexyl glucosinolate 6-methylsulfinylhexyl glucosinolate C14H26NO10S3 465 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)[O-])/CCCCCCS(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)/b15-10-/t9-,11-,12+,13-,14?,27?/m1/s1/CRV:28.6 CPDQT-288 cpd26626 MNXM15054 7-methylsulfinylheptyl glucosinolate 7-methylsulfinylheptyl glucosinolate C15H28NO10S3 479 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)[O-])/CCCCCCCS(=O)C)[C@@H]([C@H]([C@@H]1O)O)O LQZALQLZOQQFGM-CMMZSJJMSA-M 132553 InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/p-1/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 CPDQT-295 cpd26627 MNXM9400 (22R,23R)-28-homobrassinolide (22R,23R)-28-homobrassinolide C29H50O6 494 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC[C@H]([C@H]([C@@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2COC(=O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)O)O)C(C)C HJIKODJJEORHMZ-NNPZUXBVSA-N InChI=1S/C29H50O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-33H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25+,26+,28+,29+/m0/s1 CPDQT-326 cpd26628 MNXM12852 2-thioxo1,3-thiazolidine-4-carboxylate 2-thioxo1,3-thiazolidine-4-carboxylate C4H4NO2S2 163 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]1CSC(=N1)[S-] SQUOCHQOQMZGQP-UHFFFAOYSA-M HMDB41280 InChI=1S/C4H5NO2S2/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)/p-1 CPDQT-331 cpd26629 MNXM7476 alpha-L-galactose-1-phosphate alpha-L-galactose-1-phosphate C6H11O9P 260 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@@H]1O[C@H](OP(=O)([O-])[O-])[C@H]([C@@H]([C@@H]1O)O)O HXXFSFRBOHSIMQ-SXUWKVJYSA-L 53025;53072;58908;60389;60465;75522 InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6+/m0/s1 C15926 CPDQT-4 cpd26630 MNXM722955 2-carboxylate-4-methyl-5-beta-(ethyl adenosine 5-diphosphate) thiazole 2-carboxylate-4-methyl-5-beta-(ethyl adenosine 5-diphosphate) thiazole C17H19N6O12P2S 596 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(OCCc2sc(nc2C)C(=O)[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N VGXBGQACJQRWLV-LKGUXBDMSA-K 134399;40688 InChI=1S/C17H22N6O12P2S/c1-7-9(38-15(22-7)17(26)27)2-3-32-36(28,29)35-37(30,31)33-4-8-11(24)12(25)16(34-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-6,8,11-12,16,24-25H,2-4H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,18,19,20)/p-3/t8-,11-,12-,16-/m1/s1 C20784 CPDQT-400 cpd26631 MNXM12910 S-5-methylthiopentylhydroximoyl-L-cysteine S-5-methylthiopentylhydroximoyl-L-cysteine C9H18N2O3S2 266 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCCCC/C(=N/O)/SC[CH](C(=O)[O-])[NH3+] LOOVXQAHWKSBOP-FLIBITNWSA-N InChI=1S/C9H18N2O3S2/c1-15-5-3-2-4-8(11-14)16-6-7(10)9(12)13/h7,14H,2-6,10H2,1H3,(H,12,13)/b11-8- CPDQT-406 cpd26632 MNXM12911 S-6-methylthiohexylhydroximoyl-L-cysteine S-6-methylthiohexylhydroximoyl-L-cysteine C10H20N2O3S2 280 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCCCCC/C(=N/O)/SC[CH](C(=O)[O-])[NH3+] ZCCQXWKOMFKYNA-XFXZXTDPSA-N InChI=1S/C10H20N2O3S2/c1-16-6-4-2-3-5-9(12-15)17-7-8(11)10(13)14/h8,15H,2-7,11H2,1H3,(H,13,14)/b12-9- CPDQT-407 cpd26633 MNXM12912 S-7-methylthioheptylhydroximoyl-L-cysteine S-7-methylthioheptylhydroximoyl-L-cysteine C11H22N2O3S2 294 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCCCCCC/C(=N/O)/SC[C@@H](C(=O)[O-])[NH3+] GZRUEMAXFZIEER-FWSONLODSA-N InChI=1S/C11H22N2O3S2/c1-17-7-5-3-2-4-6-10(13-16)18-8-9(12)11(14)15/h9,16H,2-8,12H2,1H3,(H,14,15)/b13-10-/t9-/m0/s1 CPDQT-408 cpd26634 MNXM12913 S-8-methylthiooctylhydroximoyl-L-cysteine S-8-methylthiooctylhydroximoyl-L-cysteine C12H24N2O3S2 308 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCCCCCCC/C(=N/O)/SC[CH](C(=O)[O-])[NH3+] WRJULZYRRYOGJO-KAMYIIQDSA-N InChI=1S/C12H24N2O3S2/c1-18-8-6-4-2-3-5-7-11(14-17)19-9-10(13)12(15)16/h10,17H,2-9,13H2,1H3,(H,15,16)/b14-11- CPDQT-409 cpd26635 MNXM12914 S-9-methylthiononylhydroximoyl-L-cysteine S-9-methylthiononylhydroximoyl-L-cysteine C13H26N2O3S2 322 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCCCCCCCC/C(=N/O)/SC[CH](C(=O)[O-])[NH3+] OKZTWSCTVDMBGE-QINSGFPZSA-N InChI=1S/C13H26N2O3S2/c1-19-9-7-5-3-2-4-6-8-12(15-18)20-10-11(14)13(16)17/h11,18H,2-10,14H2,1H3,(H,16,17)/b15-12- CPDQT-410 cpd26636 MNXM8177 5-methylthiopentylhydroximate 5-methylthiopentylhydroximate C6H12NOS2 179 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CSCCCCC(=S)NO UDHXDZYDFAVOEH-UHFFFAOYSA-M InChI=1S/C6H13NOS2/c1-10-5-3-2-4-6(9)7-8/h8H,2-5H2,1H3,(H,7,9)/p-1 CPDQT-411 cpd26637 MNXM8198 6-methylthiohexylhydroximate 6-methylthiohexylhydroximate C7H14NOS2 193 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CSCCCCCC(=S)NO HZGWSMQRHPTXFL-UHFFFAOYSA-M InChI=1S/C7H15NOS2/c1-11-6-4-2-3-5-7(10)8-9/h9H,2-6H2,1H3,(H,8,10)/p-1 CPDQT-412 cpd26638 MNXM8211 7-methylthioheptylhydroximate 7-methylthioheptylhydroximate C8H16NOS2 207 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CSCCCCCCC(=S)NO GLRIWFRUUABTJT-UHFFFAOYSA-M InChI=1S/C8H17NOS2/c1-12-7-5-3-2-4-6-8(11)9-10/h10H,2-7H2,1H3,(H,9,11)/p-1 CPDQT-413 cpd26639 MNXM8222 8-methylthiooctylhydroximate 8-methylthiooctylhydroximate C9H18NOS2 221 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CSCCCCCCCC(=S)NO VQXIERGSFOQSNS-UHFFFAOYSA-M InChI=1S/C9H19NOS2/c1-13-8-6-4-2-3-5-7-9(12)10-11/h11H,2-8H2,1H3,(H,10,12)/p-1 CPDQT-414 cpd26640 MNXM8227 9-methylthiononylhydroximate 9-methylthiononylhydroximate C10H20NOS2 235 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CSCCCCCCCCC(=S)NO XVYHPPOLIATKBU-UHFFFAOYSA-M 133389 InChI=1S/C10H21NOS2/c1-14-9-7-5-3-2-4-6-8-10(13)11-12/h12H,2-9H2,1H3,(H,11,13)/p-1 CPDQT-415 cpd26641 MNXM10374 6-methylthiohexyldesulfoglucosinolate 6-methylthiohexyldesulfoglucosinolate C14H27NO6S2 369 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCCCCCC/C(=N\O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O RTWFLPZWHKDFBK-APIGPYBRSA-N InChI=1S/C14H27NO6S2/c1-22-7-5-3-2-4-6-10(15-20)23-14-13(19)12(18)11(17)9(8-16)21-14/h9,11-14,16-20H,2-8H2,1H3/b15-10-/t9-,11-,12+,13-,14?/m1/s1 CPDQT-417 cpd26642 MNXM10427 7-methylthioheptyldesulfoglucosinolate 7-methylthioheptyldesulfoglucosinolate C15H29NO6S2 383 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCCCCCCC/C(=N\O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O GZOKTRMVPWJPHB-LFIBNONCSA-N InChI=1S/C15H29NO6S2/c1-23-8-6-4-2-3-5-7-11(16-21)24-15-10(9-17)12(18)13(19)14(20)22-15/h10,12-15,17-21H,2-9H2,1H3/b16-11+ CPDQT-418 cpd26643 MNXM10454 8-methylthiooctyldesulfoglucosinolate 8-methylthiooctyldesulfoglucosinolate C16H31NO6S2 397 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCCCCCCCC/C(=N\O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O JXHZTRXZIXRIDX-STPBKMPXSA-N InChI=1S/C16H31NO6S2/c1-24-9-7-5-3-2-4-6-8-12(17-22)25-16-15(21)14(20)13(19)11(10-18)23-16/h11,13-16,18-22H,2-10H2,1H3/b17-12+/t11-,13-,14+,15-,16+/m1/s1 CPDQT-419 cpd26644 MNXM480261 2-hydroxy-3-butenylglucosinolate 2-hydroxy-3-butenylglucosinolate C11H18NO10S2 389 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C=C[CH](C/C(=N\OS(=O)(=O)[O-])/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/b12-7+/t5?,6-,8-,9+,10-,11+/m1/s1/CRV:24.6 cpd26645 MNXM19320 methyl indole-3-carboxylate methyl indole-3-carboxylate C10H9NO2 175 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)c1c[nH]c2c1cccc2 QXAUTQFAWKKNLM-UHFFFAOYSA-N 65019 InChI=1S/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H3 CPDQT-423 cpd26646 MNXM14466 3,3'-diindolylmethane 3,3'-diindolylmethane C17H14N2 246 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc2c(c1)c(c[nH]2)Cc1c[nH]c2c1cccc2 VFTRKSBEFQDZKX-UHFFFAOYSA-N 50182 InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2 CPDQT-424 cpd26647 MNXM18653 indol-3-ylmethyl-glutathione indol-3-ylmethyl-glutathione C19H23N4O6S 436 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(N[C@@H](C(=O)NCC(=O)[O-])CSCc1c[nH]c2c1cccc2)CC[C@@H](C(=O)[O-])[NH3+] LLXMBNSNAAVMLO-UHFFFAOYSA-M InChI=1S/C19H24N4O6S/c20-13(19(28)29)5-6-16(24)23-15(18(27)22-8-17(25)26)10-30-9-11-7-21-14-4-2-1-3-12(11)14/h1-4,7,13,15,21H,5-6,8-10,20H2,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/p-1 CPDQT-425 cpd26648 MNXM102854 ascorbigen ascorbigen C15H15NO6 305 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CO[C@]2([C@@H]1OC(=O)C2(O)Cc1c[nH]c2c1cccc2)O OMSJCIOTCFHSIT-KNUOEEMSSA-N HMDB29839 64944 InChI=1S/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2/t11-,12+,14?,15-/m0/s1 CPDQT-426 cpd26649 MNXM18652 indol-3-ylmethyl-cysteine indol-3-ylmethyl-cysteine C12H14N2O2S 250 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](CSCc1c[nH]c2c1cccc2)[NH3+] MKYPFMIOAIZYTQ-UHFFFAOYSA-N InChI=1S/C12H14N2O2S/c13-10(12(15)16)7-17-6-8-5-14-11-4-2-1-3-9(8)11/h1-5,10,14H,6-7,13H2,(H,15,16) CPDQT-427 cpd26650 MNXM5182 indole-3-carbinol indole-3-carbinol C9H9NO 147 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCc1c[nH]c2c1cccc2 IVYPNXXAYMYVSP-UHFFFAOYSA-N HMDB05785 24814 InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2 CPDQT-428 cpd26651 MNXM7445 indol-3-ylmethylisothiocyanate indol-3-ylmethylisothiocyanate C10H8N2S 188 ModelSEED 0 1 0 null 0 10000000 10000000 null null null S=C=NCc1c[nH]c2c1cccc2 IUGVJHWSHLFGAU-UHFFFAOYSA-N InChI=1S/C10H8N2S/c13-7-11-5-8-6-12-10-4-2-1-3-9(8)10/h1-4,6,12H,5H2 CPDQT-429 cpd26652 MNXM10210 4-methoxy-3-indolylmethyl glucosinolate aglycone 4-methoxy-3-indolylmethyl glucosinolate aglycone C11H10N2O5S2 316 ModelSEED -2 1 0 null 0 10000000 10000000 null null null COc1cccc2c1c(c[nH]2)C/C(=N\OS(=O)(=O)[O-])/[S-] InChI=1S/C11H12N2O5S2/c1-17-9-4-2-3-8-11(9)7(6-12-8)5-10(19)13-18-20(14,15)16/h2-4,6,12H,5H2,1H3,(H,13,19)(H,14,15,16)/CRV:20.6 CPDQT-432 cpd26653 MNXM10211 4-methoxy-3-indolylmethylisothiocyanate 4-methoxy-3-indolylmethylisothiocyanate C11H10N2OS 218 ModelSEED 0 1 0 null 0 10000000 10000000 null null null S=C=NCc1c[nH]c2c1c(OC)ccc2 IMQUXUBOZWPMFX-UHFFFAOYSA-N InChI=1S/C11H10N2OS/c1-14-10-4-2-3-9-11(10)8(6-13-9)5-12-7-15/h2-4,6,13H,5H2,1H3 CPDQT-433 cpd26654 MNXM11862 indol-3-ylmethylisothiocyanate-glutathione indol-3-ylmethylisothiocyanate-glutathione C20H24N5O6S2 495 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CNC(=O)[CH](NC(=O)[CH](CCC(=O)[O-])[NH3+])CSC(=S)NCc1c[nH]c2c1cccc2 OWRJOKDSKKSJTN-UHFFFAOYSA-M InChI=1S/C20H25N5O6S2/c21-13(5-6-16(26)27)18(30)25-15(19(31)23-9-17(28)29)10-33-20(32)24-8-11-7-22-14-4-2-1-3-12(11)14/h1-4,7,13,15,22H,5-6,8-10,21H2,(H,23,31)(H,24,32)(H,25,30)(H,26,27)(H,28,29)/p-1 CPDQT-434 cpd26655 MNXM10212 4-methoxy-3-indolylmethylisothiocyanate-glutathione 4-methoxy-3-indolylmethylisothiocyanate-glutathione C21H26N5O7S2 525 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COc1cccc2c1c(CNC(=S)SC[CH](C(=O)NCC(=O)[O-])NC(=O)[CH](CCC(=O)[O-])[NH3+])c[nH]2 XQPAIMXRIAGOGL-UHFFFAOYSA-M InChI=1S/C21H27N5O7S2/c1-33-15-4-2-3-13-18(15)11(7-23-13)8-25-21(34)35-10-14(20(32)24-9-17(29)30)26-19(31)12(22)5-6-16(27)28/h2-4,7,12,14,23H,5-6,8-10,22H2,1H3,(H,24,32)(H,25,34)(H,26,31)(H,27,28)(H,29,30)/p-1 CPDQT-435 cpd26656 MNXM14770 4-methoxy-3-indolylmethylamine 4-methoxy-3-indolylmethylamine C10H13N2O 176 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COc1cccc2c1c(C[NH3+])c[nH]2 YKDYCKHEKOEVJM-UHFFFAOYSA-O 91160 InChI=1S/C10H12N2O/c1-13-9-4-2-3-8-10(9)7(5-11)6-12-8/h2-4,6,12H,5,11H2,1H3/p+1 CPDQT-436 cpd26657 MNXM74779 phosphatidylglycerophosphate (1-18:1(9Z), 2-16:1) phosphatidylglycerophosphate (1-18:1(9Z), 2-16:1) C40H75O13P2 828 ModelSEED -3 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(OC[C@H](COP(=O)([O-])[O-])O)[O-])COC(=O)CCCCCCC/C=C\CCCCCCCC WQMDYQSTTXRXLQ-HGWHEPCSSA-K HMDB13532 InChI=1S/C40H78O13P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(42)49-35-38(36-52-55(47,48)51-34-37(41)33-50-54(44,45)46)53-40(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37-38,41H,3-16,19-36H2,1-2H3,(H,47,48)(H2,44,45,46)/p-3/b18-17-/t37-,38+/m0/s1 CPDQT-520 cpd26658 MNXM98001 castasterone-23-O-glucoside castasterone-23-O-glucoside C34H58O10 626 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]([C@@H]([C@H]([C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CC(=O)[C@@H]3[C@]2(C)C[C@@H](O)[C@H](C3)O)C)O)[C@H](C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OZXMTRULWNHBRI-JGRCFTTDSA-N 133472 InChI=1S/C34H58O10/c1-15(2)16(3)31(44-32-30(42)29(41)28(40)26(14-35)43-32)27(39)17(4)19-7-8-20-18-11-23(36)22-12-24(37)25(38)13-34(22,6)21(18)9-10-33(19,20)5/h15-22,24-32,35,37-42H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22+,24-,25+,26+,27+,28+,29-,30+,31+,32+,33+,34+/m0/s1 CPDQT-522 cpd26659 MNXM97932 brassinolide-23-O-glucoside brassinolide-23-O-glucoside C34H58O11 642 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]([C@@H]([C@H]([CH]2CC[C@@H]3[C@]2(C)CC[CH]2[CH]3COC(=O)[C@@H]3[C@]2(C)C[C@@H](O)[C@H](C3)O)C)O)[C@H](C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O ZGXCUMDOLQMEFX-MCFLZGITSA-N InChI=1S/C34H58O11/c1-15(2)16(3)30(45-32-29(41)28(40)27(39)25(13-35)44-32)26(38)17(4)19-7-8-20-18-14-43-31(42)22-11-23(36)24(37)12-34(22,6)21(18)9-10-33(19,20)5/h15-30,32,35-41H,7-14H2,1-6H3/t16-,17-,18?,19?,20?,21?,22+,23-,24+,25?,26+,27?,28?,29?,30+,32?,33+,34+/m0/s1 CPDQT-523 cpd26660 MNXM507115 CPLX-7944 CPLX-7944 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd26661 MNXM46658 Cr+2 Cr+2 Cr 52 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [Cr+2] UZEDIBTVIIJELN-UHFFFAOYSA-N 33006 InChI=1S/Cr/q+2 CR+2 cpd26662 MNXM16929 CRPB-11-Cis-Retinol CRPB-11-Cis-Retinol null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CRPB-11-Cis-Retinol cpd26663 MNXM11206 CRPB-all-trans-Retinal CRPB-all-trans-Retinal null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CRPB-all-trans-Retinal cpd26664 MNXM7208 CRPB-all-trans-Retinol CRPB-all-trans-Retinol null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CRPB-all-trans-Retinol cpd26666 MNXM47914 -biscyclohexanone oxaldihydrazone -biscyclohexanone oxaldihydrazone C14H22N4O2 278 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(C(=O)NN=C1CCCCC1)NN=C1CCCCC1 DSRJIHMZAQEUJV-UHFFFAOYSA-N InChI=1S/C14H22N4O2/c19-13(17-15-11-7-3-1-4-8-11)14(20)18-16-12-9-5-2-6-10-12/h1-10H2,(H,17,19)(H,18,20) CUPRIZONE cpd26667 MNXM5111 cyclohexylcarbonyl-CoA cyclohexylcarbonyl-CoA C28H42N7O17P3S 877 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)C1CCCCC1)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O QRSKGVRHSLILFG-TYHXJLICSA-J 28557;23474;4011;76271 InChI=1S/C28H46N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,3-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,20-,21-,22+,26-/m1/s1 C09823 CPD-577 cpd26668 MNXM162355 CYS-tRNAs CYS-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379714;379725 29167;10678;15173 C01639 trnacys CYS-tRNAs cpd26669 MNXM48293 cystamine cystamine C4H14N2S2 152 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [NH3+]CCSSCC[NH3+] APQPRKLAWCIJEK-UHFFFAOYSA-P 78757 InChI=1S/C4H12N2S2/c5-1-3-7-8-4-2-6/h1-6H2/p+2 CYSTAMINE cpd26670 MNXM16501 Caldesmon-Proteins Caldesmon-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C00759 Caldesmon-Proteins cpd26671 MNXM496944 Calmodulins Calmodulins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd26672 MNXM10882 Carboxyadenylated-MPT-synthases Carboxyadenylated-MPT-synthases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Carboxyadenylated-MPT-synthases cpd26673 MNXM10884 Carboxybiotin-BCCP Carboxybiotin-BCCP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Carboxybiotin-BCCP cpd26674 MNXM164661 Carboxylated-Biotinylated-MadF-Proteins Carboxylated-Biotinylated-MadF-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Carboxylated-Biotinylated-MadF-Proteins cpd26675 MNXM496984 Carboxylates Carboxylates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)* cpd26676 MNXM496985 Carboxylic-esters Carboxylic-esters null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC(=O)* cpd26677 MNXM10891 Carotenoid-beta-end-group Carotenoid-beta-end-group null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Carotenoid-beta-end-group cpd26678 MNXM10892 Carotenoid-epsilon-end-group Carotenoid-epsilon-end-group null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Carotenoid-epsilon-end-group cpd26679 MNXM7152 Carotenoid-psi-end-group Carotenoid-psi-end-group null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Carotenoid-psi-end-group cpd26680 MNXM497010 Caseins Caseins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd26681 MNXM16586 Castasterone-Sulfates Castasterone-Sulfates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]([C@H]([CH]1CC[CH]2[C@]1(C)CC[CH]1[CH]2CC(=O)[C@@H]2[C@]1(C)C[C@@H](O*)[C@H](C2)O*)C)[C@@H]([C@H](C(C)C)C)O* Castasterone-Sulfates cpd26682 MNXM497030 Catechols Catechols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *c1c(*)c(*)c(c(c1*)O)O cpd26683 MNXM46032 Cellodextrins Cellodextrins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)*)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)*)O)O 3523;23062 C01898 Cellodextrins cpd26684 MNXM7159 Cellular-Retinol-Binding-Proteins Cellular-Retinol-Binding-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Cellular-Retinol-Binding-Proteins cpd26685 MNXM499279 Ceramides Ceramides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]([C@H](O)*)NC(=O)* cpd26686 MNXM10911 Cerotoyl-ACPs Cerotoyl-ACPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Cerotoyl-ACPs cpd26687 MNXM16644 Chalcones Chalcones null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(cc1)/C=C/C(=O)c1c(*)cc(cc1O)O 23086 Chalcones cpd26688 MNXM162942 Charged-ALA-tRNAs Charged-ALA-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Charged-ALA-tRNAs cpd26689 MNXM162827 Charged-ARG-tRNAs Charged-ARG-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Charged-ARG-tRNAs cpd26690 MNXM163775 Charged-ASN-tRNAs Charged-ASN-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Charged-ASN-tRNAs cpd26691 MNXM167414 Charged-ASP-tRNAs Charged-ASP-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Charged-ASP-tRNAs cpd26692 MNXM90012 Charged-CYS-tRNAs Charged-CYS-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Charged-CYS-tRNAs cpd26693 MNXM10916 Charged-GLN-tRNAs Charged-GLN-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Charged-GLN-tRNAs cpd26694 MNXM164670 Charged-GLT-tRNAs Charged-GLT-tRNAs R 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Charged-GLT-tRNAs cpd26695 MNXM162943 Charged-GLY-tRNAs Charged-GLY-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Charged-GLY-tRNAs cpd26696 MNXM167415 Charged-HIS-tRNAs Charged-HIS-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Charged-HIS-tRNAs cpd26697 MNXM16648 Charged-ILE-tRNAs Charged-ILE-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Charged-ILE-tRNAs cpd26698 MNXM8390 Charged-LEU-tRNAs Charged-LEU-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Charged-LEU-tRNAs cpd26699 MNXM164671 Charged-LYS-tRNAs Charged-LYS-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Charged-LYS-tRNAs cpd26700 MNXM16649 Charged-MET-tRNAs Charged-MET-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Charged-MET-tRNAs cpd26701 MNXM162944 Charged-PHE-tRNAs Charged-PHE-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Charged-PHE-tRNAs cpd26702 MNXM167416 Charged-PRO-tRNAs Charged-PRO-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Charged-PRO-tRNAs cpd26703 MNXM16652 Charged-PYL-tRNAs Charged-PYL-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Charged-PYL-tRNAs cpd26704 MNXM10919 Charged-SEC-tRNAs Charged-SEC-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Charged-SEC-tRNAs cpd26705 MNXM89803 Charged-SER-tRNAs Charged-SER-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Charged-SER-tRNAs cpd26706 MNXM167417 Charged-THR-tRNAs Charged-THR-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Charged-THR-tRNAs cpd26707 MNXM167418 Charged-TRP-tRNAs Charged-TRP-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Charged-TRP-tRNAs cpd26708 MNXM16655 Charged-TYR-tRNAs Charged-TYR-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Charged-TYR-tRNAs cpd26709 MNXM167419 Charged-VAL-tRNAs Charged-VAL-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Charged-VAL-tRNAs cpd26710 MNXM16646 Charged-fMET-tRNAs Charged-fMET-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 16686;12507;7280 C04258 Charged-fMET-tRNAs cpd26711 MNXM46305 Chitodextrins Chitodextrins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O*)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O*)O)NC(=O)C 23103;3598 Chitodextrins cpd26712 MNXM499367 Chitosan Chitosan null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)[NH3+])O*)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O*)O)[NH3+] cpd26713 MNXM16668 Chitosan-fragments Chitosan-fragments null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](*)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)*)O)NC(=O)C Chitosan-fragments cpd26714 MNXM65711 Chlorides Chlorides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *Cl 36683 Chlorides cpd26715 MNXM499404 Cholesterol-esters Cholesterol-esters null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)*)C)C cpd26716 MNXM5668 Chondroitin-D-glucuronates Chondroitin-D-glucuronates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O* Chondroitin-D-glucuronates cpd26717 MNXM10962 Chondroitin-GalNAc-6S Chondroitin-GalNAc-6S null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H]([C@@H]([C@H]1NC(=O)C)O*)O Chondroitin-GalNAc-6S cpd26718 MNXM5669 Chondroitin-N-acetyl-galactosamines Chondroitin-N-acetyl-galactosamines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O*)O Chondroitin-N-acetyl-galactosamines cpd26719 MNXM7166 Chondroitin-Sulfate-A Chondroitin-Sulfate-A null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O*)OS(=O)(=O)[O-] Chondroitin-Sulfate-A cpd26720 MNXM7167 Chondroitin-Sulfate-C Chondroitin-Sulfate-C null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O*)O Chondroitin-Sulfate-C cpd26721 MNXM7175 Chondroitin-sulfate-GlcA2S Chondroitin-sulfate-GlcA2S null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1OS(=O)(=O)[O-])O)O* Chondroitin-sulfate-GlcA2S cpd26722 MNXM499433 Chondroitin-sulfate-disaccharides Chondroitin-sulfate-disaccharides C14H20NO18S2 557 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1OS(=O)(=O)[O-])O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1OS(=O)(=O)[O-])O)O)NC(=O)C InChI=1S/C14H23NO18S2/c1-3(17)15-5-9(8(32-34(23,24)25)4(2-16)29-13(5)22)30-14-11(33-35(26,27)28)7(19)6(18)10(31-14)12(20)21/h4-11,13-14,16,18-19,22H,2H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)(H,26,27,28)/t4-,5-,6+,7+,8+,9-,10+,11-,13-,14-/m1/s1/CRV:34.6,35.6 cpd26723 MNXM46606 Chondroitin-sulfates Chondroitin-sulfates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1OS(=O)(=O)[O-])O)O*)OS(=O)(=O)[O-] HMDB00580;HMDB00591 37397;23224;3676 C00607 Chondroitin-sulfates cpd26724 MNXM987 Cinnamoyl-CoAs Cinnamoyl-CoAs C30H38N7O17P3S 897 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)C=Cc1ccccc1)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O JVNVHNHITFVWIX-KZKUDURGSA-J 10956;15463;13995;3712;57252;57324 InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/b9-8+/t19-,23-,24-,25+,29-/m1/s1 C00540;C16256 CINNAMOYL-COA;Cinnamoyl-CoAs cpd26725 MNXM499487 Cis-2-enoyl-CoAs Cis-2-enoyl-CoAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C/C=C\C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O cpd26726 MNXM11092 Cis-Delta5-dodecenoyl-ACPs Cis-Delta5-dodecenoyl-ACPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Cis-Delta5-dodecenoyl-ACPs cpd26727 MNXM11097 Cis-Delta7-tetradecenoyl-ACPs Cis-Delta7-tetradecenoyl-ACPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Cis-Delta7-tetradecenoyl-ACPs cpd26728 MNXM499523 Cis-Prenyl-tRNAs Cis-Prenyl-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(O*)[O-])COP(=O)(O*)[O-])/C cpd26729 MNXM11071 Cis-delta-3-decenoyl-ACPs Cis-delta-3-decenoyl-ACPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Cis-delta-3-decenoyl-ACPs cpd26730 MNXM11121 Cis-vaccenoyl-ACPs Cis-vaccenoyl-ACPs C29H54N2O8PRS 10000000 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null 76517 Cis-vaccenoyl-ACPs cpd26731 MNXM16723 Citramalate-lyases Citramalate-lyases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Citramalate-lyases cpd26732 MNXM499532 Citrate-Lyase-Citryl-Forms Citrate-Lyase-Citryl-Forms null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd26733 MNXM11126 Citronellals Citronellals C10H18O 154 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CC[CH](CCC=C(C)C)C NEHNMFOYXAPHSD-UHFFFAOYSA-N HMDB35841 47856 InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3 C17384 Citronellals cpd26734 MNXM4528 Citronellates Citronellates C10H17O2 170 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C[CH](CC(=O)[O-])CCC=C(C)C GJWSUKYXUMVMGX-UHFFFAOYSA-M HMDB35837 80507 InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)/p-1 C16462 Citronellates cpd26735 MNXM16724 Citronellols Citronellols C10H20O 156 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC[CH](CCC=C(C)C)C QMVPMAAFGQKVCJ-UHFFFAOYSA-N 50462 InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3 Citronellols cpd26736 MNXM16740 Cleaved-Angiotensinogen Cleaved-Angiotensinogen null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Cleaved-Angiotensinogen cpd26737 MNXM16741 Cleaved-DNA Cleaved-DNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Cleaved-DNA cpd26738 MNXM16743 Cleaved-Helper-Comp-Proteinease Cleaved-Helper-Comp-Proteinease null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Cleaved-Helper-Comp-Proteinease cpd26739 MNXM16745 Cleaved-Repressor-LexA Cleaved-Repressor-LexA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Cleaved-Repressor-LexA cpd26740 MNXM16747 Cleaved-Synthetic-Tetradeca-Renins Cleaved-Synthetic-Tetradeca-Renins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Cleaved-Synthetic-Tetradeca-Renins cpd26741 MNXM16750 Cleaved-Type-IV-Prepillins Cleaved-Type-IV-Prepillins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Cleaved-Type-IV-Prepillins cpd26742 MNXM16749 Cleaved-type-1-transmembrane-domains Cleaved-type-1-transmembrane-domains null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Cleaved-type-1-transmembrane-domains cpd26743 MNXM16766 Co2-MtbC-Proteins Co2-MtbC-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Co2-MtbC-Proteins cpd26744 MNXM16767 Co2-MtmC-Proteins Co2-MtmC-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Co2-MtmC-Proteins cpd26745 MNXM16768 Co2-MttC-Proteins Co2-MttC-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Co2-MttC-Proteins cpd26746 MNXM16771 Coagulin Coagulin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Coagulin cpd26747 MNXM16815 Collagenases Collagenases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C00816 Collagenases cpd26748 MNXM499671 Collagens Collagens null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd26749 MNXM11152 Complement-5-alpha Complement-5-alpha null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Complement-5-alpha cpd26750 MNXM11153 Complement-5-alpha-prime Complement-5-alpha-prime null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Complement-5-alpha-prime cpd26751 MNXM506963 Coniferyl-Esters Coniferyl-Esters null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(/C=C/COC(=O)*)ccc1O cpd26752 MNXM506979 Core-Protein-L-Ser-Xyl Core-Protein-L-Ser-Xyl null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[C@H](C(=O)*)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O cpd26753 MNXM506980 Core-Protein-L-Serine Core-Protein-L-Serine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[C@H](C(=O)*)CO cpd26754 MNXM506988 Corrinoid-Fe-S-proteins Corrinoid-Fe-S-proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd26755 MNXM8467 Crotonyl-ACPs Crotonyl-ACPs C15H26N2O8PRS 10000000 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null 132146 Crotonyl-ACPs cpd26756 MNXM16935 Cutin-Monomers Cutin-Monomers null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C07300 Cutin-Monomers cpd26757 MNXM8470 Cutins Cutins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 23417 C07299 Cutins cpd26758 MNXM507275 Cyanidin-3-O-rutinosides Cyanidin-3-O-rutinosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc2oc(c3ccc(c(c3)O)O)c(cc2c(=O)c1)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1/CRV:28-1,40+1 cpd26759 MNXM507276 Cyanidin-rutinoside-glucosides Cyanidin-rutinoside-glucosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2cc(=O)cc3c2cc(O[C@@H]2O[C@H](CO[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]2O)O)O)c(o3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H40O20/c1-10-21(38)24(41)27(44)31(48-10)47-9-20-23(40)26(43)29(46)33(53-20)51-18-7-13-16(49-30(18)11-2-3-14(36)15(37)4-11)5-12(35)6-17(13)50-32-28(45)25(42)22(39)19(8-34)52-32/h2-7,10,19-29,31-34,38-46H,8-9H2,1H3,(H2-,35,36,37)/t10-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1/CRV:35-1,49+1 cpd26760 MNXM10502 Cyanophycin Cyanophycin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)*)CC(=O)N[C@H](C(=O)[O-])CCCNC(=[NH2+])N)CC(=O)N[C@H](C(=O)[O-])CCCNC(=[NH2+])N)CC(=O)N[C@H](C(=O)[O-])CCCNC(=[NH2+])N)CC(=O)N[C@H](C(=O)[O-])CCCNC(=[NH2+])N Cyanophycin cpd26761 MNXM724521 Cyanophycin-aspartate Cyanophycin-aspartate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])CC(=O)O)CC(=O)N[C@H](C(=O)O)CCCNC(=[NH2+])N)CC(=O)N[C@H](C(=O)[O-])CCCNC(=[NH2+])N)CC(=O)N[C@H](C(=O)[O-])CCCNC(=[NH2+])N)CC(=O)N[C@H](C(=O)[O-])CCCNC(=[NH2+])N cpd26762 MNXM507282 Cyclic-2-3-Ribonucleoside-Monophosphates Cyclic-2-3-Ribonucleoside-Monophosphates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@H]2[C@@H]1OP(=O)(O2)[O-])* cpd26763 MNXM507283 Cyclic-3-5-Ribonucleoside-Monophosphates Cyclic-3-5-Ribonucleoside-Monophosphates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@H]2[C@H]([C@H]1O)OP(=O)(OC2)[O-] cpd26764 MNXM16955 Cyclic-Alcohols Cyclic-Alcohols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C03491 Cyclic-Alcohols cpd26765 MNXM16953 Cyclic-Ketones Cyclic-Ketones null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 3992 C19862 Cyclic-Ketones cpd26766 MNXM162752 Cyclic-Phosphate-Terminated-RNAs Cyclic-Phosphate-Terminated-RNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Cyclic-Phosphate-Terminated-RNAs cpd26767 MNXM16968 Cyclo-Hexa-Peptides Cyclo-Hexa-Peptides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Cyclo-Hexa-Peptides cpd26768 MNXM48103 Cyclodextrins Cyclodextrins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 23456 Cyclodextrins cpd26769 MNXM16971 Cycloisomaltooligosaccharides Cycloisomaltooligosaccharides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Cycloisomaltooligosaccharides cpd26770 MNXM16985 Cytidine-32-tRNAs Cytidine-32-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(nc1=O)N)[O-] Cytidine-32-tRNAs cpd26771 MNXM16986 Cytidine-34-tRNAs Cytidine-34-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(nc1=O)N)[O-] Cytidine-34-tRNAs cpd26772 MNXM16987 Cytidine-56-tRNAs Cytidine-56-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(nc1=O)N)[O-] Cytidine-56-tRNAs cpd26773 MNXM16995 Cytidine4-tRNAGly-GCC Cytidine4-tRNAGly-GCC null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(nc1=O)N)[O-] Cytidine4-tRNAGly-GCC cpd26774 MNXM93296 Cytochrome-c-L-lysine Cytochrome-c-L-lysine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CCCC[NH3+] C03105 Cytochrome-c-L-lysine cpd26775 MNXM507434 Cytochrome-c-L-methionine Cytochrome-c-L-methionine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCC[C@@H](C(=O)*)[NH2+]* cpd26776 MNXM507435 Cytochrome-c-N-O-methyl-arginines Cytochrome-c-N-O-methyl-arginines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CCCNC(=[NH2+])NC cpd26777 MNXM17005 Cytochrome-c-N6-methyl-lysine Cytochrome-c-N6-methyl-lysine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH2+]CCCC[C@@H](C(=O)*)[NH2+]* Cytochrome-c-N6-methyl-lysine cpd26778 MNXM507436 Cytochrome-c-S-methyl-methionine Cytochrome-c-S-methyl-methionine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CC[S+](C)C cpd26779 MNXM7233 Cytochrome-c-arginines Cytochrome-c-arginines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CCCNC(=[NH2+])N Cytochrome-c-arginines cpd26780 MNXM507437 Cytochromes-B Cytochromes-B null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd26781 MNXM5696 Cytochromes-B-Reduced Cytochromes-B-Reduced null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Cytochromes-B-Reduced cpd26782 MNXM11552 Cytochromes-B561-Ox Cytochromes-B561-Ox null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 16078;14236;5023 C05305 Cytochromes-B561-Ox cpd26783 MNXM11557 Cytochromes-B561-Red Cytochromes-B561-Red null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 15910;14249;5035 C05183 Cytochromes-B561-Red cpd26784 MNXM230 Cytochromes-C-Oxidized Cytochromes-C-Oxidized R 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Cytochromes-C-Oxidized cpd26785 MNXM537 Cytochromes-C-Reduced Cytochromes-C-Reduced R 10000000 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd26786 MNXM8481 Cytochromes-C550-Ox Cytochromes-C550-Ox null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Cytochromes-C550-Ox cpd26787 MNXM8482 Cytochromes-C550-Red Cytochromes-C550-Red null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Cytochromes-C550-Red cpd26788 MNXM11248 Cytochromes-C552-Ox Cytochromes-C552-Ox null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Cytochromes-C552-Ox cpd26789 MNXM11249 Cytochromes-C552-Red Cytochromes-C552-Red null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Cytochromes-C552-Red cpd26790 MNXM8480 Cytochromes-CL-Ox Cytochromes-CL-Ox null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 81596 C18233 Cytochromes-CL-Ox cpd26791 MNXM11251 Cytochromes-CL-Red Cytochromes-CL-Red null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 81597 C18234 Cytochromes-CL-Red cpd26792 MNXM507438 Cytochromes-D Cytochromes-D null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd26793 MNXM11253 Cytochromes-D-Reduced Cytochromes-D-Reduced null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Cytochromes-D-Reduced cpd26794 MNXM17011 Cytochromes-c Cytochromes-c null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Cytochromes-c cpd26795 MNXM11554 Cytochromes-c3-Oxidized Cytochromes-c3-Oxidized null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 15691;14242;5030 C02682 Cytochromes-c3-Oxidized cpd26796 MNXM8608 Cytochromes-c3-Reduced Cytochromes-c3-Reduced null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 17714;14255;5042;8790 C02684 Cytochromes-c3-Reduced cpd26797 MNXM11254 Cytosine-34-tRNA-Precursors Cytosine-34-tRNA-Precursors null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(nc1=O)N)[O-] Cytosine-34-tRNA-Precursors cpd26798 MNXM17027 Cytosine-38-in-tRNAs Cytosine-38-in-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(nc1=O)N)[O-] Cytosine-38-in-tRNAs cpd26799 MNXM17028 Cytosine-40-tRNA-Precursors Cytosine-40-tRNA-Precursors null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(nc1=O)N)[O-] Cytosine-40-tRNA-Precursors cpd26800 MNXM17029 Cytosine-48-tRNAs Cytosine-48-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(nc1=O)N)[O-] Cytosine-48-tRNAs cpd26801 MNXM17030 Cytosine-49-tRNAs Cytosine-49-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(nc1=O)N)[O-] Cytosine-49-tRNAs cpd26802 MNXM507454 D-3-HYDROXYACYL-COA D-3-HYDROXYACYL-COA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O cpd26803 MNXM4544 D-4-hydroxyphenylglycine D-4-hydroxyphenylglycine C8H9NO3 167 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+][C@H](c1ccc(cc1)O)C(=O)[O-] LJCWONGJFPCTTL-SSDOTTSWSA-N 15695;12887;4084;41895;42712;42713;57475 InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m1/s1 C03493 D-4-HYDROXYPHENYLGLYCINE cpd26804 MNXM507457 D-5-Monosubstituted-Hydantoins D-5-Monosubstituted-Hydantoins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1nc([nH]c1*)[O-] cpd26805 MNXM722761 D-ALPHABETA-D-HEPTOSE-7-PHOSPHATE D-ALPHABETA-D-HEPTOSE-7-PHOSPHATE C7H13O10P 290 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@H]([C@H]1O[CH](O)[C@H]([C@H]([C@@H]1O)O)O)COP(=O)([O-])[O-] SDADNVAZGVDAIM-ZUHYCWGWSA-L 28723;21032;4190;59955;60202;60204 InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7-/m1/s1 C07836;C19882 gmhep7p CPD-12543;D-ALPHABETA-D-HEPTOSE-7-PHOSPHATE cpd26806 MNXM3571 D-APIOSE D-APIOSE C5H10O5 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C[C@@H](C(CO)(CO)O)O AVGPOAXYRRIZMM-BYPYZUCNSA-N HMDB29941 16689;12911;20908;4099;57860 InChI=1S/C5H10O5/c6-1-4(9)5(10,2-7)3-8/h1,4,7-10H,2-3H2/t4-/m0/s1 C01488 D-APIOSE cpd26807 MNXM40571 D-ARABINOSE D-ARABINOSE C5H10O5 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H](C=O)O)O)O PYMYPHUHKUWMLA-WDCZJNDASA-N HMDB29942 22599;33943;46983 InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1 CPD-15700;D-ARABINOSE cpd26808 MNXM14373 D-Aldonolactones D-Aldonolactones null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]1OC(=O)[CH]([CH]([CH]1O)O)O PHOQVHQSTUBQQK-UHFFFAOYSA-N 74105 InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2 C20616 D-Aldonolactones cpd26809 MNXM48382 D-Aldoses D-Aldoses null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C=O 16362;12903;12904;12905;20898;4092 C00737 D-Aldoses cpd26810 MNXM507461 D-Amino-Acids D-Amino-Acids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]([NH3+])* cpd26811 MNXM8489 D-Fucoses D-Fucoses C6H12O5 164 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1[C@@H](C)O[CH]([C@@H]([C@H]1O)O)O SHZGCJCMOBCMKK-SVZMEOIVSA-N HMDB29196;HMDB59624 2179;28847;20941;42564 InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m1/s1 C01018 CPD-14019;D-Fucoses cpd26812 MNXM507474 D-GALACTOSYL-D-GALACTOSYL-D-GLUCOSYL-N-A D-GALACTOSYL-D-GALACTOSYL-D-GLUCOSYL-N-A null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[CH]([CH](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O cpd26813 MNXM48463 D-galactosylamine D-galactosylamine C6H14NO5 179 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[CH]1O[CH]([NH3+])[CH]([CH]([CH]1O)O)O WCWOEQFAYSXBRK-UHFFFAOYSA-O InChI=1S/C6H13NO5/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1,7H2/p+1 D-GALACTOSYLAMINE cpd26816 MNXM90813 D-GLUTAMYL-PEPTIDE D-GLUTAMYL-PEPTIDE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)CC[C@H](C(=O)[O-])[NH3+] C02671 D-GLUTAMYL-PEPTIDE cpd26817 MNXM7238 D-Gal-NAc--Glycoproteins D-Gal-NAc--Glycoproteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[CH]([C@@H](C(=O)*)[NH2+]*)*)[C@@H]([C@H]([C@H]1O)O)NC(=O)C D-Gal-NAc--Glycoproteins cpd26818 MNXM162496 D-Galactose D-Galactose C6H12O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O GZCGUPFRVQAUEE-KCDKBNATSA-N 17118;20956 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1 C01582 CPD-15590;D-Galactose cpd26819 MNXM507473 D-Galactosyl-12-diacyl-glycerols D-Galactosyl-12-diacyl-glycerols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC[C@H](OC(=O)*)COC(=O)*)[C@@H]([C@H]([C@H]1O)O)O cpd26820 MNXM8492 D-Galactosylglycosaminoglycans D-Galactosylglycosaminoglycans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H]([C@@H]([CH]1NC(=O)C)O[C@@H]1O[C@H](C(=O)[O-])[CH]([CH]([CH]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([CH]1O)O)O)O*)O)O 16491;12951;20974;4152 C03942 D-Galactosylglycosaminoglycans cpd26821 MNXM41 D-Glucose D-Glucose C6H12O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O WQZGKKKJIJFFOK-GASJEMHNSA-N HMDB00122;HMDB06564 17634;12965;20999;4167 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 C00031 glc__D Glucopyranose cpd26822 MNXM4553 D-hamamelose 2'-phosphate D-hamamelose 2'-phosphate C6H11O9P 260 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@]1(OP(=O)([O-])[O-])[CH](O)OC[C@H]([C@H]1O)O RIOZVCDMYGAYCJ-HSUXUTPPSA-L 16588;12989;21035;4193;57828 InChI=1S/C6H13O9P/c7-1-4(9)5(10)6(11,2-8)3-15-16(12,13)14/h2,4-5,7,9-11H,1,3H2,(H2,12,13,14)/p-2/t4-,5-,6-/m1/s1 D-HAMAMELOSE-2-PHOSPHATE cpd26823 MNXM91164 D-Hexose-Phosphate D-Hexose-Phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 15965;12992;4196 C02672 D-Hexose-Phosphate cpd26824 MNXM1274 D-Hexoses D-Hexoses C6H12O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]1O[CH](O)[CH]([CH]([CH]1O)O)O HMDB62170 4194 C00738 Aldopyranoses;D-Hexoses cpd26825 MNXM11282 D-lactoyl-CoA D-lactoyl-CoA C24H36N7O18P3S 839 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)[C@H](O)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O VIWKEBOLLIEAIL-AGCMQPJKSA-J 70980;71164 InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-4/t12-,13-,16-,17-,18+,22-/m1/s1 D-LACTOYL-COA cpd26826 MNXM11292 (3R)-3-amino-4-phenylbutan-2-one-[NRPS-pcp] (3R)-3-amino-4-phenylbutan-2-one-[NRPS-pcp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)COP(=O)(OCC([C@H](C(=O)NCCC(=O)NCCSC(=O)[C@@H](Cc1ccccc1)[NH3+])O)(C)C)[O-] D-Phenylalanyl-Acps cpd26827 MNXM163350 D-ribulose-1-P D-ribulose-1-P C5H9O8P 230 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H](C(=O)COP(=O)([O-])[O-])O)O NBOCCPQHBPGYCX-NQXXGFSBSA-L HMDB06534 71680;71687 InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3,5-7,9H,1-2H2,(H2,10,11,12)/p-2/t3-,5-/m1/s1 D-RIBULOSE-1-P cpd26828 MNXM163790 D-Ribosyl-Base D-Ribosyl-Base null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)* C02142 D-Ribosyl-Base cpd26829 MNXM57097 alpha-D-talose alpha-D-talose C6H12O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O)[C@H]([C@H]([C@H]1O)O)O 24766 Alpha-D-Talose cpd26830 MNXM2113 D-xylonate D-xylonate C5H9O6 166 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@@H]([C@H](C(=O)[O-])O)O)O QXKAIJAYHKCRRA-FLRLBIABSA-M 17746;13029;21113;48093;4262;46655 InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3+,4-/m1/s1 C00502 D-XYLONATE cpd26831 MNXM90941 D-Xylose D-Xylose C5H10O5 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@@H]([C@H](C=O)O)O)O PYMYPHUHKUWMLA-VPENINKCSA-N HMDB60254 15936;13033;21118;4265;57574 InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1 CPD-15377;D-Xylose cpd26832 MNXM587430 N-acetylmuramoyl-L-alanyl-D-glutamyl-N-(beta-D-asparatyl)-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine N-acetylmuramoyl-L-alanyl-D-glutamyl-N-(beta-D-asparatyl)-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine C98H157N9O29P2 1989 ModelSEED -4 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCCCNC(=O)C[C@H](C(=O)[O-])[NH3+])C)C)NC(=O)C WBQCFVAZNPQBQH-SQSRUQGNSA-J InChI=1S/C98H161N9O29P2/c1-60(2)31-21-32-61(3)33-22-34-62(4)35-23-36-63(5)37-24-38-64(6)39-25-40-65(7)41-26-42-66(8)43-27-44-67(9)45-28-46-68(10)47-29-48-69(11)49-30-50-70(12)54-56-130-137(126,127)136-138(128,129)135-98-85(105-76(18)111)89(88(81(59-109)133-98)134-97-84(104-75(17)110)87(115)86(114)80(58-108)132-97)131-74(16)92(118)101-72(14)91(117)107-79(96(124)125)52-53-82(112)106-78(51-19-20-55-100-83(113)57-77(99)95(122)123)93(119)102-71(13)90(116)103-73(15)94(120)121/h31,33,35,37,39,41,43,45,47,49,54,71-74,77-81,84-89,97-98,108-109,114-115H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-59,99H2,1-18H3,(H,100,113)(H,101,118)(H,102,119)(H,103,116)(H,104,110)(H,105,111)(H,106,112)(H,107,117)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)/p-4/b61-33+,62-35+,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-54-/t71-,72-,73+,74+,77+,78-,79+,80+,81+,84+,85+,86+,87+,88+,89+,97+,98+/m0/s1 cpd26833 MNXM507468 D-fructofuranosyl-2-1-D-glucopyranosides D-fructofuranosyl-2-1-D-glucopyranosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@]([C@H]([C@@H]1O)O)(OC[C@]1(O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@@]1(OC[C@H]2O[C@H](O)[C@@H]([C@H]([C@@H]2O)O)O)O[C@@H]([C@H]([C@@H]1O)O)CO)CO[C@]1(CO[C@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@@H]([C@H]([C@@H]1O)O)CO WTZJVJJIHRMWDZ-SDAKHYNGSA-N InChI=1S/C35H60O31/c36-1-11-18(43)25(50)31(7-41,61-11)57-8-32(26(51)19(44)12(2-37)62-32)58-9-33(27(52)20(45)13(3-38)63-33)59-10-34(28(53)21(46)14(4-39)64-34)66-35(29(54)22(47)15(5-40)65-35)56-6-16-17(42)23(48)24(49)30(55)60-16/h11-30,36-55H,1-10H2/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24-,25+,26+,27+,28+,29+,30+,31-,32-,33-,34+,35+/m1/s1 cpd26834 MNXM17075 D-fructofuranosyl-26-D-glucopyranosides D-fructofuranosyl-26-D-glucopyranosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO[C@]1(CO)O[C@@H]([C@H]([C@@H]1O)O*)CO)O[C@H]1O[C@H](CO[C@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@H]([C@@H]([C@H]1O)O)O D-fructofuranosyl-26-D-glucopyranosides cpd26835 MNXM8493 D-galacturonate-rhamnogalacturonan D-galacturonate-rhamnogalacturonan null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@H]1O)O)O D-galacturonate-rhamnogalacturonan cpd26836 MNXM160 D-glucose-6-phosphate D-glucose-6-phosphate C6H11O9P 260 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[CH]1O[C@H](COP(=O)([O-])[O-])[C@H]([C@@H]([C@H]1O)O)O NBSCHQHZLSJFNQ-GASJEMHNSA-L HMDB01401;HMDB01549;HMDB06793 1629756 14314;4170;61548 InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6?/m1/s1 C00092 g6p D-glucopyranose-6-phosphate cpd26837 MNXM62744 D-myo-inositol-pentakisphosphates D-myo-inositol-pentakisphosphates C6H7O21P5 580 ModelSEED -10 1 0 null 0 10000000 10000000 null null null O[CH]1[CH](OP(=O)([O-])[O-])[CH](OP(=O)([O-])[O-])[CH]([CH]([CH]1OP(=O)(O)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-] 25447 C15991 D-myo-inositol-pentakisphosphates cpd26838 MNXM48658 d1-piperidine-2,6-dicarboxylate d1-piperidine-2,6-dicarboxylate C7H10NO4 173 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]1CCC[CH]([NH2+]1)C(=O)[O-] SOOPBZRXJMNXTF-UHFFFAOYSA-M InChI=1S/C7H11NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1 D1-PIPERIDINE-DICARBOXYLATE cpd26839 MNXM35045 D2-ENOYL-COA D2-ENOYL-COA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CC=CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O 19573 D2-ENOYL-COA cpd26840 MNXM48749 2,6-Diaminopyridine 2,6-Diaminopyridine C5H8N3 109 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Nc1cccc([nH+]1)N VHNQIURBCCNWDN-UHFFFAOYSA-O InChI=1S/C5H7N3/c6-4-2-1-3-5(7)8-4/h1-3H,(H4,6,7,8)/p+1 DAP cpd26841 MNXM507581 DEACETYL-CITRATE-LYASE DEACETYL-CITRATE-LYASE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd26842 MNXM2568 all-trans decaprenyl phosphate all-trans decaprenyl phosphate C50H81O4P 778 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])[O-])/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C XBEJBEIXLWRYBT-DJNGBRKISA-L 16477;14107;23576;4350;57785;65079;66867 InChI=1S/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/p-2/b42-23+,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39- C02970 CPD-11994;DECAPRENOL-PHOSPHATE cpd26843 MNXM48876 decoyinine decoyinine C11H13N5O4 279 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC1(OC(=C)[C@H]([C@H]1O)O)n1cnc2c1ncnc2N UZSSGAOAYPICBZ-KQUALDNSSA-N InChI=1S/C11H13N5O4/c1-5-7(18)8(19)11(2-17,20-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-4,7-8,17-19H,1-2H2,(H2,12,13,14)/t7-,8-,11?/m1/s1 DECOYININE cpd26844 MNXM957 1-pyrroline 2-carboxylate 1-pyrroline 2-carboxylate C5H6NO2 113 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C1=NCCC1 RHTAIKJZSXNELN-UHFFFAOYSA-N HMDB06875 17425;11295;12279;16896;19093;23602;36761;10540;216985;683;39785 InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8) C03564 DELTA1-PYRROLINE_2-CARBOXYLATE cpd26845 MNXM789 DEOXY-RIBOSE-1P DEOXY-RIBOSE-1P C5H9O7P 214 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](C[C@@H]1O)OP(=O)([O-])[O-] KBDKAJNTYKVSEK-VPENINKCSA-L HMDB01351 112032 11563;28542;1081;19558;57259;58576 InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+,5+/m0/s1 C00672 2dr1p DEOXY-D-RIBOSE-1-PHOSPHATE cpd26846 MNXM2179 DEOXY-RIBOSE-5P DEOXY-RIBOSE-5P C5H9O7P 214 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@H]1C[CH](O[C@@H]1COP(=O)([O-])[O-])O ALQNUOMIEBHXQG-CRCLSJGQSA-L HMDB01031 6787328 16132;1082;11566;19559;42055;40923;40516;40921;55513;57651;62877 InChI=1S/C5H11O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h2,4-5,7-8H,1,3H2,(H2,9,10,11)/p-2/t4-,5+/m0/s1 C00673 2dr5p DEOXY-RIBOSE-5P cpd26847 MNXM49112 deoxymorpholinofructose deoxymorpholinofructose null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(O)CN1CCOCC1 DEOXYMORPHOLINOFRUCTOSE cpd26848 MNXM173955 (deoxynucleotides)(m) (deoxynucleotides)(m) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(O*)[O-])*)[O-])*)[O-] cpd26849 MNXM155169 DERMATAN-L-IDURONATE DERMATAN-L-IDURONATE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O* HMDB60470 cpd26850 MNXM2816 DEXTRAN DEXTRAN null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 52071 C00372 DEXTRAN cpd26851 MNXM22491 DFA III DFA III C11H18O9 294 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H]2[C@H]([C@@H]1O)OC1(CO2)O[C@@H]([C@H]([C@@H]1O)O)CO MQTDVMQAXSPEHQ-ILVRKJQDSA-N InChI=1S/C11H18O9/c12-1-4-6(14)8-10(18-4)17-3-11(20-8)9(16)7(15)5(2-13)19-11/h4-10,12-16H,1-3H2/t4-,5-,6-,7-,8+,9+,10-,11?/m1/s1 DFA-III cpd26852 MNXM8537 DFA IV DFA IV C12H20O10 324 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@]12OC[C@H]3O[C@@](OC[C@@H](O1)[C@H]([C@@H]2O)O)([C@H]([C@@H]3O)O)CO WMUHBTATSZQNJG-TWOHWVPZSA-N InChI=1S/C12H20O10/c13-3-11-10(18)8(16)6(22-11)2-20-12(4-14)9(17)7(15)5(21-12)1-19-11/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1 DFA-IV cpd26853 MNXM17246 DI-N-ACETYL-BETA-D-GLUCOSAMINYL DI-N-ACETYL-BETA-D-GLUCOSAMINYL null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](CO)O[C@H]([C@@H]([C@H]3O)NC(=O)C)O*)[C@H]([C@H]([C@@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)O)O)O)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O DI-N-ACETYL-BETA-D-GLUCOSAMINYL cpd26854 MNXM11353 chitobiose-6-phosphate chitobiose-6-phosphate C16H27N2O14P 504 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C KYKNQNQCPWDNAK-CBTAGEKQSA-L 64883;64897 InChI=1S/C16H29N2O14P/c1-5(20)17-9-13(24)14(7(3-19)30-15(9)25)32-16-10(18-6(2)21)12(23)11(22)8(31-16)4-29-33(26,27)28/h7-16,19,22-25H,3-4H2,1-2H3,(H,17,20)(H,18,21)(H2,26,27,28)/p-2/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1 C21152 chit6p;chtbs6p DIACETYLCHITOBIOSE-6-PHOSPHATE cpd26855 MNXM59 DIACYLGLYCEROL DIACYLGLYCEROL null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H](OC(=O)*)COC(=O)* 112275;114519;1500596;1524057;163414;174675;429773;5221124;6797635;76103 17815;11150;13582;495;18035;14135;23653;4481;49172;11151;18900 C00165;C00641 dag_hs DIACYLGLYCEROL cpd26856 MNXM510824 DIACYLGLYCEROL-PYROPHOSPHATE DIACYLGLYCEROL-PYROPHOSPHATE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)O[C@@H](COP(=O)(OP(=O)(O)[O-])[O-])COC(=O)* cpd26857 MNXM50494 DICARBOXYLIC-ACID-MONOAMIDES DICARBOXYLIC-ACID-MONOAMIDES null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 35735;13210;23691;6976;77450 DICARBOXYLIC-ACID-MONOAMIDES cpd26858 MNXM17274 diethylamine diethylamine C4H12N 73 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CC[NH2+]CC HPNMFZURTQLUMO-UHFFFAOYSA-O HMDB41878 132181;85259 InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3/p+1 DIETHYLAMINE cpd26859 MNXM50661 diformylkynurenine diformylkynurenine C12H11N2O5 264 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=CN[CH](C(=O)[O-])CC(=O)c1ccccc1NC=O HJGVXHZDLBNDRF-UHFFFAOYSA-M InChI=1S/C12H12N2O5/c15-6-13-9-4-2-1-3-8(9)11(17)5-10(12(18)19)14-7-16/h1-4,6-7,10H,5H2,(H,13,15)(H,14,16)(H,18,19)/p-1 DIFORMYLKYNURENINE cpd26860 MNXM6639 13-[O(2')-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy]docosanoate O(6'')-acetate 13-[O(2')-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy]docosanoate O(6'')-acetate C36H65O14 722 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCC[CH](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)O)O)CCCCCCCCCCCC(=O)[O-] DYDPBEMJTPLKEJ-BNKHDULBSA-M InChI=1S/C36H66O14/c1-3-4-5-6-10-13-16-19-25(20-17-14-11-8-7-9-12-15-18-21-28(39)40)47-36-34(32(44)29(41)26(22-37)48-36)50-35-33(45)31(43)30(42)27(49-35)23-46-24(2)38/h25-27,29-37,41-45H,3-23H2,1-2H3,(H,39,40)/p-1/t25?,26-,27-,29-,30-,31+,32+,33-,34-,35+,36-/m1/s1 DIGLUCOACETYL-DOCOSANOATE cpd26861 MNXM9697 13-[O(2')-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy]docosanoate O(6'),O(6'')-diacetate 13-[O(2')-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy]docosanoate O(6'),O(6'')-diacetate C38H67O15 764 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCC[CH](O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)O)O)CCCCCCCCCCCC(=O)[O-] LGIFCELMJBBHMO-SGQFWHNCSA-M 51078;64625 InChI=1S/C38H68O15/c1-4-5-6-7-11-14-17-20-27(21-18-15-12-9-8-10-13-16-19-22-30(41)42)50-38-36(34(46)32(44)29(52-38)24-49-26(3)40)53-37-35(47)33(45)31(43)28(51-37)23-48-25(2)39/h27-29,31-38,43-47H,4-24H2,1-3H3,(H,41,42)/p-1/t27?,28-,29-,31-,32-,33+,34+,35-,36-,37+,38-/m1/s1 DIGLUCODIACETYL-DOCOSANOATE cpd26862 MNXM302 DIHYDRO-SPHINGOSINE DIHYDRO-SPHINGOSINE C18H40NO2 301 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCC[C@H]([CH](CO)[NH3+])O OTKJDMGTUTTYMP-ZWKOTPCHSA-O HMDB00269 428163;428694 16566;15099;26736;26737;549953;9221;57817 InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/p+1/t17-,18+/m0/s1 C00836 sphgn CPD-13612;DIHYDRO-SPHINGOSINE cpd26863 MNXM11384 DIHYDROLIPOYL-GCVH DIHYDROLIPOYL-GCVH null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null SCC[CH](CCCCC(=O)NCCCC[C@@H](C(=O)*)[NH2+]*)S DIHYDROLIPOYL-GCVH cpd26864 MNXM11388 dihydrosterculate dihydrosterculate C19H35O2 296 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCC[CH]1C[CH]1CCCCCCCC(=O)[O-] PDXZQLDUVAKMBQ-UHFFFAOYSA-M InChI=1S/C19H36O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)/p-1 DIHYDROSTERCULIC-ACID cpd26865 MNXM50827 dihydrothymidine dihydrothymidine C10H16N2O5 244 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](C[C@@H]1O)N1C[CH](C)C(=O)NC1=O FEYHMSUYKIMUAL-UNYLCCJPSA-N 132171 InChI=1S/C10H16N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h5-8,13-14H,2-4H2,1H3,(H,11,15,16)/t5?,6-,7+,8+/m0/s1 DIHYDROTHYMIDINE cpd26866 MNXM17303 DMAIII DMAIII C2H7AsO 122 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[As](O)C VDEGQTCMQUFPFH-UHFFFAOYSA-N HMDB12216 23808 InChI=1S/C2H7AsO/c1-3(2)4/h4H,1-2H3 C20300 DIMETHYLARSINOUS-ACID cpd26867 MNXM50997 dimethylsuberimidate dimethylsuberimidate C10H21N2O2 200 ModelSEED 1 1 0 null 0 10000000 10000000 null null null COC(=N)CCCCCCC(=[NH2+])OC FRTGEIHSCHXMTI-UHFFFAOYSA-O InChI=1S/C10H20N2O2/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h11-12H,3-8H2,1-2H3/p+1 DIMETHYLSUBERIMIDATE cpd26868 MNXM51020 dimyristoylphosphatidylcholine dimyristoylphosphatidylcholine C34H68NO8P 649 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-] CITHEXJVPOWHKC-UHFFFAOYSA-N HMDB07866 241349;45240 InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3 DIMYRISTOYLPHOSPHATIDYLCHOLINE cpd26869 MNXM734 DIOH-ISOVALERATE DIOH-ISOVALERATE C5H9O4 134 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[CH](C(O)(C)C)C(=O)[O-] JTEYKUFKXGDTEU-UHFFFAOYSA-M 11424;15689;881 InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1 C04039 cpd26870 MNXM4577 3-OH-2-oxindole-3-acetate 3-OH-2-oxindole-3-acetate C10H8NO4 207 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC1(O)C(=O)Nc2c1cccc2 MHLHEINWUCSPTL-UHFFFAOYSA-M InChI=1S/C10H9NO4/c12-8(13)5-10(15)6-3-1-2-4-7(6)11-9(10)14/h1-4,15H,5H2,(H,11,14)(H,12,13)/p-1 DIOXINDOLE-3-ACETATE cpd26871 MNXM511494 DIPEPTIDES DIPEPTIDES null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](NC(=O)[C@@H]([NH3+])*)* cpd26872 MNXM8550 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH C6H8O24P6 660 ModelSEED -10 1 0 null 0 10000000 10000000 null null null O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)(OP(=O)(O)O)O)[C@@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-] DKLABXZLIOMPIM-UOTPTPDRSA-C InChI=1S/C6H18O24P6/c7-1-2(25-31(8,9)10)4(27-33(14,15)16)6(28-34(17,18)19)5(3(1)26-32(11,12)13)29-36(23,24)30-35(20,21)22/h1-7H,(H,23,24)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-11/t1-,2-,3+,4-,5-,6-/m1/s1 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH cpd26873 MNXM511501 DIPHTHAMIDE DIPHTHAMIDE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)Cc1c[nH]c(n1)CC[C@H]([N+](C)(C)C)C(=O)N cpd26874 MNXM11405 DIPHTINE DIPHTINE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)Cc1c[nH]c(n1)CC[C@H]([N+](C)(C)C)C(=O)[O-] DIPHTINE cpd26875 MNXM51214 1,1'-oxybispropane 1,1'-oxybispropane C6H14O 102 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCOCCC POLCUAVZOMRGSN-UHFFFAOYSA-N InChI=1S/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3 DIPROPYLETHER cpd26876 MNXM155487 3-{2-[4-(2-carboxy-ethyl)-3-carboxymethyl-5H-pyrrol-2-ylmethyl]-4-carboxymethyl-5-methyl-2H-pyrrol-3-yl}-propionate 3-{2-[4-(2-carboxy-ethyl)-3-carboxymethyl-5H-pyrrol-2-ylmethyl]-4-carboxymethyl-5-methyl-2H-pyrrol-3-yl}-propionate C20H20N2O8 420 ModelSEED -4 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCC1=C(CC(=O)[O-])C(=NC1)C[CH]1N=C(C(=C1CCC(=O)[O-])CC(=O)[O-])C PIVMSLFNTMAVDI-UHFFFAOYSA-J InChI=1S/C20H24N2O8/c1-10-13(6-19(27)28)12(3-5-18(25)26)16(22-10)8-15-14(7-20(29)30)11(9-21-15)2-4-17(23)24/h16H,2-9H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)/p-4 DIPYRROMETHANE cpd26877 MNXM487439 5'-dithio-bis(2-nitrobenzoic acid) 5'-dithio-bis(2-nitrobenzoic acid) C14H6N2O8S2 396 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1cc(SSc2ccc(c(c2)C(=O)[O-])N(=O)=O)ccc1N(=O)=O InChI=1S/C14H8N2O8S2/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20)/CRV:15.5,16.5 cpd26878 MNXM51345 diumycin diumycin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null DIUMYCIN cpd26879 MNXM48359 D,L-5-fluorotryptophan D,L-5-fluorotryptophan C11H11FN2O2 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]([NH3+])Cc1c[nH]c2c1cc(F)cc2 INPQIVHQSQUEAJ-UHFFFAOYSA-N 77837 InChI=1S/C11H11FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16) DL-5-FLUOROTRYPTOPHAN cpd26880 MNXM51374 DL-5-methylhydantoin DL-5-methylhydantoin C4H6N2O2 114 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC1=NC(=O)[C-](N1)C VMAQYKGITHDWKL-UHFFFAOYSA-N 93888 InChI=1S/C4H6N2O2/c1-2-3(7)6-4(8)5-2/h2H,1H3,(H2,5,6,7,8) DL-5-METHYLHYDANTOIN cpd26881 MNXM48360 D,L-6-fluorotryptophan D,L-6-fluorotryptophan C11H11FN2O2 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](Cc1c[nH]c2c1ccc(c2)F)[NH3+] YMEXGEAJNZRQEH-UHFFFAOYSA-N InChI=1S/C11H11FN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16) DL-6-FLUOROTRYPTOPHAN cpd26882 MNXM48361 D,L-6-methyltryptophan D,L-6-methyltryptophan C12H14N2O2 218 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](Cc1c[nH]c2c1ccc(c2)C)[NH3+] GDMRVYIFGPMUCG-UHFFFAOYSA-N InChI=1S/C12H14N2O2/c1-7-2-3-9-8(5-10(13)12(15)16)6-14-11(9)4-7/h2-4,6,10,14H,5,13H2,1H3,(H,15,16) DL-6-METHYLTRYPTOPHAN cpd26883 MNXM511539 DL-CARNITINE DL-CARNITINE C7H15NO3 161 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH](C[N+](C)(C)C)CC(=O)[O-] InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/CRV:8+1,11-1 cpd26884 MNXM511570 DNA-46-Diamino-5-Formamidopyrimidine DNA-46-Diamino-5-Formamidopyrimidine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CNc1c(ncnc1N)N[C@H]1C[C@@H]([C@H](O1)COP(=O)(O*)[O-])OP(=O)(O*)[O-] cpd26885 MNXM511572 DNA-6-Methyl-Amino-Purines DNA-6-Methyl-Amino-Purines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNc1ncnc2c1ncn2[C@H]1C[C@@H]([C@H](O1)COP(=O)(O*)[O-])OP(=O)(O*)[O-] cpd26886 MNXM511573 DNA-6-O-Methyl-Guanines DNA-6-O-Methyl-Guanines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(O*)[O-])COP(=O)(O*)[O-] cpd26887 MNXM511574 DNA-Adenines DNA-Adenines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O*)[O-])n1cnc2c1ncnc2N)[O-] cpd26888 MNXM11419 DNA-Adjacent-Pyrimidines DNA-Adjacent-Pyrimidines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O*)[O-])n1cc(*)c(=O)[nH]c1=O)[O-])n1cc(*)c(=O)[nH]c1=O)[O-] DNA-Adjacent-Pyrimidines cpd26889 MNXM17358 DNA-Cleaved-Recognition-Site DNA-Cleaved-Recognition-Site null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null DNA-Cleaved-Recognition-Site cpd26890 MNXM17359 DNA-Combined-With-Exogenous-DNA DNA-Combined-With-Exogenous-DNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null DNA-Combined-With-Exogenous-DNA cpd26891 MNXM511575 DNA-Cyclobuta-Dipyrimidines DNA-Cyclobuta-Dipyrimidines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@H]1O[C@@H](C[C@@H]1O*)N1CNC(=O)C2([CH]1C1([CH]2N([C@@H]2C[C@@H]([C@H](O2)CO*)O*)C(=O)NC1=O)C)C cpd26892 MNXM511576 DNA-Cytosines DNA-Cytosines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O*)[O-])n1ccc(nc1=O)N)[O-] cpd26893 MNXM17366 DNA-Guanines DNA-Guanines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)[O-] DNA-Guanines cpd26894 MNXM511577 DNA-Holder DNA-Holder null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd26895 MNXM11421 DNA-Hydroxymethyl-cytosines DNA-Hydroxymethyl-cytosines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCc1cn([C@H]2C[C@@H]([C@H](O2)COP(=O)(O*)[O-])OP(=O)(O*)[O-])c(=O)nc1N 5221008 C21031 DNA-Hydroxymethyl-cytosines cpd26896 MNXM162317 DNA-N DNA-N null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(O*)[O-])*)[O-])*)[O-] DNA-N cpd26897 MNXM7319 DNA-N4-Methylcytosine DNA-N4-Methylcytosine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNc1ccn(c(=O)n1)[C@H]1C[C@@H]([C@H](O1)COP(=O)(O*)[O-])OP(=O)(O*)[O-] 15988;13308;4297 C03110 DNA-N4-Methylcytosine cpd26898 MNXM11422 DNA-Segment-Placeholder DNA-Segment-Placeholder null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null DNA-Segment-Placeholder cpd26899 MNXM17368 DNA-Segment-in-Reverse-Orientations DNA-Segment-in-Reverse-Orientations null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null DNA-Segment-in-Reverse-Orientations cpd26900 MNXM17370 DNA-With-Cyclobutane-Pyrimidine-Dimers DNA-With-Cyclobutane-Pyrimidine-Dimers null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null DNA-With-Cyclobutane-Pyrimidine-Dimers cpd26901 MNXM17371 DNA-With-G-A-Mismatch DNA-With-G-A-Mismatch null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O*)[O-])n1cnc2c1ncnc2N)[O-] DNA-With-G-A-Mismatch cpd26902 MNXM17373 DNA-With-Hypoxanthines DNA-With-Hypoxanthines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O*)[O-])n1cnc2c1nc[nH]c2=O)[O-] DNA-With-Hypoxanthines cpd26903 MNXM511579 DNA-With-Mismatched-Adenine DNA-With-Mismatched-Adenine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd26904 MNXM17375 DNA-With-Pyrimidine-Dimers DNA-With-Pyrimidine-Dimers null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@H]1C[C@H](O[C@@H]1COP(=O)(O*)[O-])N1CNC(=O)C2([CH]1C1([CH]2N([C@@H]2C[C@@H]([C@H](O2)COP(=O)(O*)[O-])OP(=O)(O*)[O-])C(=O)NC1=O)C)C)[O-] DNA-With-Pyrimidine-Dimers cpd26905 MNXM11425 DNA-With-Recognition-Site DNA-With-Recognition-Site null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null DNA-With-Recognition-Site cpd26906 MNXM42458 DNA-containing-a-Apyrimidinic-Sites DNA-containing-a-Apyrimidinic-Sites null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(O*)[O-])O)[O-] DNA-containing-a-Apyrimidinic-Sites cpd26907 MNXM147009 DNA-containing-a-Purinic-Sites DNA-containing-a-Purinic-Sites null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null DNA-containing-aPurinic-Sites cpd26908 MNXM6257 DNA-containing-abasic-Sites DNA-containing-abasic-Sites null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(O*)[O-])*)[O-])O)[O-] DNA-containing-abasic-Sites cpd26909 MNXM17361 DNA-containing-diamino-hydro-formamidops DNA-containing-diamino-hydro-formamidops null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CN(c1c(N[C@H]2C[C@@H]([C@H](O2)COP(=O)(O*)[O-])OP(=O)(O*)[O-])nc([nH]c1=O)N)C DNA-containing-diamino-hydro-formamidops cpd26910 MNXM17364 DNA-directed-RNA-polymerases DNA-directed-RNA-polymerases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null DNA-directed-RNA-polymerases cpd26911 MNXM511578 DNA-with-Alkylated-Adenines DNA-with-Alkylated-Adenines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O*)[O-])n1cnc2c1[n+](*)cnc2N)[O-] cpd26912 MNXM17372 DNA-with-Holiday-Junctions DNA-with-Holiday-Junctions null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null DNA-with-Holiday-Junctions cpd26913 MNXM17376 DNA-with-Uracils DNA-with-Uracils null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O*)[O-])n1ccc(=O)[nH]c1=O)[O-] DNA-with-Uracils cpd26914 MNXM11424 DNA-with-mismatch DNA-with-mismatch null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null DNA-with-mismatch cpd26915 MNXM97508 DOCOSAPENTAENOYL-2-ENOYL-ACP DOCOSAPENTAENOYL-2-ENOYL-ACP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null DOCOSAPENTAENOYL-2-ENOYL-ACP cpd26916 MNXM97434 DOCOSAPENTAENOYL-ACP DOCOSAPENTAENOYL-ACP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null DOCOSAPENTAENOYL-ACP cpd26917 MNXM51484 DOH-iso-val DOH-iso-val null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null DOH-ISO-VAL cpd26918 MNXM511596 DOLICHOL DOLICHOL C80H132O 1108 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC[CH](CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C COURORAOJFKVCU-YOKGCGNUSA-N InChI=1S/C80H132O/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-81/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,80-81H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-64H2,1-17H3/b66-35+,67-37+,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-51-,75-53-,76-55-,77-57-,78-59-,79-61-/t80-/m1/s1 cpd26919 MNXM511600 DOLICHOLP DOLICHOLP C80H131O4P 1188 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C[CH](CCOP(=O)([O-])[O-])CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C BWKNNYLEGLXMHQ-YBGYVPJUSA-L InChI=1S/C80H133O4P/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-84-85(81,82)83/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,80H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-64H2,1-17H3,(H2,81,82,83)/p-2/b66-35+,67-37+,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-51-,75-53-,76-55-,77-57-,78-59-,79-61-/t80-/m0/s1 cpd26920 MNXM17430 dTDP-4-amino-4,6-dideoxy-beta-D-galactose dTDP-4-amino-4,6-dideoxy-beta-D-galactose C16H26N3O14P2 547 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)[NH3+])[O-])[O-])n1cc(C)c(=O)[nH]c1=O UIVJXHWSIFBBCY-TUZIAHAMSA-M InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-1/t7-,8+,9-,10-,11+,12+,13-,15+/m1/s1 DTDP-4-AMINO-46-DIDEOXY-D-GALACTOSE cpd26921 MNXM7331 DTDP-4-DEHYDRO-6-DEOXY-D-GALACTOSE DTDP-4-DEHYDRO-6-DEOXY-D-GALACTOSE C16H22N2O15P2 546 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[CH]1O[C@H](C)C(=O)[C@@H]([C@H]1O)O)[O-])[O-])n1cc(C)c(=O)[nH]c1=O PSXWNITXWWECNY-SRPWTXKTSA-L HMDB01399 16620;10509;14080;23541;57837 InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,12+,13-,15?/m1/s1 cpd26922 MNXM511642 dUDP-L-rhamnose dUDP-L-rhamnose C15H22N2O15P2 534 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O[CH]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)[O-])[O-])n1ccc(=O)[nH]c1=O WQNUMQIGYLPRJS-UGXKCPMBSA-L InChI=1S/C15H24N2O15P2/c1-6-11(20)12(21)13(22)14(29-6)31-34(26,27)32-33(24,25)28-5-8-7(18)4-10(30-8)17-3-2-9(19)16-15(17)23/h2-3,6-8,10-14,18,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H,16,19,23)/p-2/t6-,7-,8+,10+,11-,12+,13+,14?/m0/s1 cpd26923 MNXM507532 Damaged-DNA Damaged-DNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd26924 MNXM17151 Damaged-DNA-Pyrimidine Damaged-DNA-Pyrimidine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Damaged-DNA-Pyrimidine cpd26925 MNXM11302 Deacetylated-Peptidoglycan Deacetylated-Peptidoglycan null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCC[CH]([NH3+])*)C)C)NC(=O)C Deacetylated-Peptidoglycan cpd26926 MNXM507582 Deacetylated-histones Deacetylated-histones null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd26927 MNXM17164 Deamido-bleomycins Deamido-bleomycins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Deamido-bleomycins cpd26928 MNXM96074 Deaminated-Amine-Donors Deaminated-Amine-Donors null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *=O Deaminated-Amine-Donors cpd26929 MNXM17172 Degraded-Von-Willebrand-Factor Degraded-Von-Willebrand-Factor null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Degraded-Von-Willebrand-Factor cpd26930 MNXM507622 Delta-11-acyl-CoAs Delta-11-acyl-CoAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null */C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O cpd26931 MNXM11328 Delta-GalA-rhamnogalacturonan Delta-GalA-rhamnogalacturonan null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1OC(=C[C@@H]([C@H]1O)O)C(=O)[O-] Delta-GalA-rhamnogalacturonan cpd26932 MNXM3258 Delta-Selinenes Delta-Selinenes C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=C2C=C(CCC2(CCC1)C)C(C)C VEGYMPQCXPVQJY-UHFFFAOYSA-N 49278 InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3 Delta-Selinenes cpd26933 MNXM11329 Delta4-hexadecenoyl-ACPs Delta4-hexadecenoyl-ACPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Delta4-hexadecenoyl-ACPs cpd26934 MNXM17190 Delta6-hexadecenoyl-ACPs Delta6-hexadecenoyl-ACPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C21115 Delta6-hexadecenoyl-ACPs cpd26935 MNXM17195 Demethylated-Ubiquinols Demethylated-Ubiquinols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C/C(=C/Cc1cc(O)c(c(c1O)OC)OC)/C Demethylated-Ubiquinols cpd26936 MNXM96057 Demethylated-methyl-acceptors Demethylated-methyl-acceptors R 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null * Demethylated-methyl-acceptors cpd26937 MNXM724556 Demethylmenaquinols Demethylmenaquinols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd26938 MNXM11333 Demethylmenaquinones Demethylmenaquinones null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Demethylmenaquinones cpd26939 MNXM6660 Deoxy-Ribonucleoside-Diphosphates Deoxy-Ribonucleoside-Diphosphates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(OP(=O)(O)[O-])OC[C@H]1O[C@H](C[C@@H]1O)* 16350;14119;37071;4424;73316 Deoxy-Ribonucleoside-Diphosphates cpd26940 MNXM507649 Deoxy-Ribonucleoside-Monophosphates Deoxy-Ribonucleoside-Monophosphates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])* cpd26941 MNXM507650 Deoxy-Ribonucleoside-Triphosphates Deoxy-Ribonucleoside-Triphosphates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(OP(=O)(OP(=O)(O)[O-])[O-])OC[C@H]1O[C@H](C[C@@H]1O)* cpd26942 MNXM507651 Deoxy-Ribonucleosides Deoxy-Ribonucleosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](C[C@@H]1O)* cpd26943 MNXM507666 Deoxynucleotides Deoxynucleotides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](C[C@@H]1O)* cpd26944 MNXM507671 Deoxystreptamine-Antib Deoxystreptamine-Antib null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[CH]1[C@H](O)[CH](O*)[C@@H](C[C@@H]1[NH3+])[NH3+] cpd26945 MNXM17215 Dep-HMG-CoA-reductase-NADPH-kinases Dep-HMG-CoA-reductase-NADPH-kinases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Dep-HMG-CoA-reductase-NADPH-kinases cpd26946 MNXM3973 Depurinated-DNA Depurinated-DNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(O*)[O-])O)[O-] 16539;14126;4438 C02270 Depurinated-DNA cpd26947 MNXM96191 Dermatan-NAcGal-4-sulfates Dermatan-NAcGal-4-sulfates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1[C@@H](OS(=O)(=O)[O-])[C@@H](CO)O[C@H]([C@@H]1NC(=O)C)O* Dermatan-NAcGal-4-sulfates cpd26948 MNXM96257 Dermatan-NAcGal-46-disulfates Dermatan-NAcGal-46-disulfates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H]([C@@H]([C@H]1NC(=O)C)O*)OS(=O)(=O)[O-] Dermatan-NAcGal-46-disulfates cpd26949 MNXM96190 Dermatan-NacGal Dermatan-NacGal null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O*)O Dermatan-NacGal cpd26950 MNXM49149 Dermatan-Sulfate Dermatan-Sulfate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[CH]2[C@@H](O[C@H]([C@@H]([C@H]2O)OS(=O)(=O)[O-])O[C@H]2[C@@H](OS(=O)(=O)[O-])[C@@H](CO)O[C@H]([C@@H]2NC(=O)C)O*)C(=O)[O-])[C@@H]([C@H]([C@H]1OS(=O)(=O)[O-])O[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O*)NC(=O)C 18376;14127;23644;4440;58465 C00426 Dermatan-Sulfate cpd26951 MNXM7277 Dermatan-sulfate-L-IdoA2S Dermatan-sulfate-L-IdoA2S null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@H]1OS(=O)(=O)[O-])O)O* Dermatan-sulfate-L-IdoA2S cpd26952 MNXM507675 Dermatan-sulfate-disaccharides Dermatan-sulfate-disaccharides C14H20NO18S2 557 ModelSEED -3 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1OS(=O)(=O)[O-])O[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@H]1OS(=O)(=O)[O-])O)O)NC(=O)C InChI=1S/C14H23NO18S2/c1-3(17)15-5-9(8(32-34(23,24)25)4(2-16)29-13(5)22)30-14-11(33-35(26,27)28)7(19)6(18)10(31-14)12(20)21/h4-11,13-14,16,18-19,22H,2H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)(H,26,27,28)/t4-,5-,6+,7+,8+,9-,10-,11-,13-,14-/m1/s1/CRV:34.6,35.6 cpd26953 MNXM17222 Desaturated-Thalian-diols Desaturated-Thalian-diols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\C=C/[C@H]([C@@]1(C)[CH](*)[CH](C2=C1[CH](*)[CH](*)[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)*)C)/CCC=C(C)C Desaturated-Thalian-diols cpd26954 MNXM17230 Detyrosinated-alpha--tubulins Detyrosinated-alpha--tubulins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C05234 Detyrosinated-alpha--tubulins cpd26955 MNXM17241 Dextran-Fragments Dextran-Fragments null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Dextran-Fragments cpd26956 MNXM17247 Di-Rhamnolipids Di-Rhamnolipids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[C@@H](O[CH]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)CC(=O)O[C@@H](CC(=O)[O-])C* Di-Rhamnolipids cpd26957 MNXM11352 Di-trans-poly-cis-polyprenyl-PP Di-trans-poly-cis-polyprenyl-PP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Di-trans-poly-cis-polyprenyl-PP cpd26958 MNXM507760 Diacylglycerides Diacylglycerides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC(CO*)CO* cpd26959 MNXM510823 Diacylglycerol-NNN-trimethylhomoserines Diacylglycerol-NNN-trimethylhomoserines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)O[C@H](COC(=O)*)COCC[CH]([N+](C)(C)C)C(=O)[O-] cpd26960 MNXM17259 Diacylglycerol-Prolipoproteins Diacylglycerol-Prolipoproteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Diacylglycerol-Prolipoproteins cpd26961 MNXM510825 Diacylglycerolhomoserines Diacylglycerolhomoserines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)O[C@H](COC(=O)*)COCC[CH](C(=O)[O-])[NH3+] cpd26962 MNXM7293 Dialkyl-phosphates Dialkyl-phosphates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O*)[O-] 16648;14137;23664;4486 C02534 Dialkyl-phosphates cpd26963 MNXM50336 Diamines Diamines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 23666 Diamines cpd26964 MNXM96258 Dietary-retinyl-esters Dietary-retinyl-esters null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C Dietary-retinyl-esters cpd26965 MNXM17283 Dihydro-Lipoyl-Proteins Dihydro-Lipoyl-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null SCC[CH](CCCCC(=O)NCCCC[C@@H](C(=O)*)[NH2+]*)S Dihydro-Lipoyl-Proteins cpd26966 MNXM4572 Dihydrocarveols Dihydrocarveols C10H18O 154 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=C)[CH]1CC[CH]([CH](C1)O)C KRCZYMFUWVJCLI-UHFFFAOYSA-N 50215 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3 C18017 Dihydrocarveols cpd26967 MNXM2013 Dihydrocarvones Dihydrocarvones C10H16O 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=C)[CH]1CC[CH](C(=O)C1)C AZOCECCLWFDTAP-UHFFFAOYSA-N HMDB36079 23733 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3 C18018 Dihydrocarvones;Iso-dihydrocarvones cpd26968 MNXM39844 Dihydroflavonols Dihydroflavonols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *c1c(*)c(c(c(c1*)*)*)[CH]1Oc2c(*)c(*)c(c(c2C(=O)[CH]1O)*)* 48039;24035;48037 cpd26969 MNXM17287 Dihydrofurano-Derivatives Dihydrofurano-Derivatives null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc2occ(c(=O)c2c(c1CCC(O)(C)C)O)c1ccc(cc1O)O FUIDCBUVLDEBJL-UHFFFAOYSA-N InChI=1S/C21H22O7/c1-21(2,26)7-6-13-16(27-3)9-17-18(19(13)24)20(25)14(10-28-17)12-5-4-11(22)8-15(12)23/h4-5,8-10,22-24,26H,6-7H2,1-3H3 Dihydrofurano-Derivatives cpd26970 MNXM511444 Dihydroquercetins Dihydroquercetins C15H12O7 304 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cc2O[CH](c3ccc(c(c3)O)O)[C@H](C(=O)c2c(c1)O)O CXQWRCVTCMQVQX-MLCCFXAWSA-N InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15?/m0/s1 cpd26971 MNXM97433 Dinucleotide-Nucleic-Acid Dinucleotide-Nucleic-Acid null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O*)*)*)[O-])*)* Dinucleotide-Nucleic-Acid cpd26972 MNXM51117 Dioxindole-3-Acetyl-3-O-hexoses Dioxindole-3-Acetyl-3-O-hexoses C16H18NO9 369 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[CH]1O[C@@H](OC2(CC(=O)[O-])C(=O)Nc3c2cccc3)[CH]([CH]([CH]1O)O)O DNQQEEOKVVSMQI-UHFFFAOYSA-M InChI=1S/C16H19NO9/c18-6-9-11(21)12(22)13(23)14(25-9)26-16(5-10(19)20)7-3-1-2-4-8(7)17-15(16)24/h1-4,9,11-14,18,21-23H,5-6H2,(H,17,24)(H,19,20)/p-1 Dioxindole-3-Acetyl-3-O-hexoses cpd26973 MNXM17313 Dipeptides-With-Asp-At-N-Terminal Dipeptides-With-Asp-At-N-Terminal null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@@H](C(=O)N[C@H](C(=O)[O-])*)[NH3+] Dipeptides-With-Asp-At-N-Terminal cpd26974 MNXM89124 Dipeptides-With-Hist-C-Terminal-Position Dipeptides-With-Hist-C-Terminal-Position null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](NC(=O)[C@@H]([NH3+])*)Cc1c[nH]cn1 Dipeptides-With-Hist-C-Terminal-Position cpd26975 MNXM61523 Dipeptides-With-Met-Amino Dipeptides-With-Met-Amino null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCSC)* Dipeptides-With-Met-Amino cpd26976 MNXM17316 Dipeptides-With-Proline-Carboxy Dipeptides-With-Proline-Carboxy null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])* Dipeptides-With-Proline-Carboxy cpd26977 MNXM7312 Disulfides Disulfides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SS* 48343 Disulfides cpd26978 MNXM36 Donor-H2 Donor-H2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null * Donor-H2 cpd26979 MNXM17395 Donor-Xyloglucan-Cleaved-Xyloglucanyls Donor-Xyloglucan-Cleaved-Xyloglucanyls null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Donor-Xyloglucan-Cleaved-Xyloglucanyls cpd26980 MNXM17396 Donor-Xyloglucans Donor-Xyloglucans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Donor-Xyloglucans cpd26981 MNXM17410 Double-Stranded-DNA-with-5-CC-3s Double-Stranded-DNA-with-5-CC-3s null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Double-Stranded-DNA-with-5-CC-3s cpd26982 MNXM8563 Double-Stranded-DNA-with-terminal-PO4s Double-Stranded-DNA-with-terminal-PO4s null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Double-Stranded-DNA-with-terminal-PO4s cpd26983 MNXM94863 Double-Stranded-DNAs Double-Stranded-DNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 4705 C00434 Double-Stranded-DNAs cpd26984 MNXM8564 DsrC-disulfide-form DsrC-disulfide-form null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H]1CSSC[C@H](N*C1=O)C(=O)* DsrC-disulfide-form cpd26985 MNXM7326 DsrC-persulfides DsrC-persulfides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null SSC[C@@H](C(=O)*)[NH2+]*C(=O)[C@@H](N*)CS DsrC-persulfides cpd26986 MNXM511632 DsrC-sulfur-carrier-proteins DsrC-sulfur-carrier-proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd26987 MNXM511633 DsrEFH-Complexes DsrEFH-Complexes null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd26988 MNXM511634 DsrEFH-Persulfides DsrEFH-Persulfides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd26989 MNXM51821 EDDHA EDDHA C18H19N2O6 360 ModelSEED -1 1 0 null 0 10000000 10000000 null null null Oc1ccccc1[CH](C(=O)[O-])NCC[NH2+][CH](c1ccccc1O)C(=O)[O-] PZZHMLOHNYWKIK-UHFFFAOYSA-N InChI=1S/C18H20N2O6/c21-13-7-3-1-5-11(13)15(17(23)24)19-9-10-20-16(18(25)26)12-6-2-4-8-14(12)22/h1-8,15-16,19-22H,9-10H2,(H,23,24)(H,25,26) EDDHA cpd26990 MNXM51861 EFTH2 EFTH2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null EFTH2 cpd26991 MNXM511672 EG10487-MONOMER EG10487-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd26992 MNXM52816 EGTA EGTA C14H20N2O10 380 ModelSEED -4 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CN(CC(=O)[O-])CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-] DEFVIWRASFVYLL-UHFFFAOYSA-L 30740;30741 InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-2 EGTA cpd26993 MNXM51866 3-(6-aminopurin-9-yl)nonan-2-ol 3-(6-aminopurin-9-yl)nonan-2-ol C14H23N5O 277 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCC[CH](n1cnc2c1ncnc2N)[CH](O)C 63057 EHNA cpd26994 MNXM511710 EICOSAPENTAENOYL-ACP EICOSAPENTAENOYL-ACP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd26995 MNXM511714 EICOSATRIENOYL-ACP EICOSATRIENOYL-ACP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd26996 MNXM17466 EIF5A-HYPUSINE EIF5A-HYPUSINE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CCCC[NH2+]C[C@@H](CC[NH3+])O EIF5A-HYPUSINE cpd26997 MNXM511717 EIF5A-LYSINE EIF5A-LYSINE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CCCC[NH3+] cpd26998 MNXM511771 ENTB-CPLX ENTB-CPLX null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd26999 MNXM52239 (R)-1-(threo-4-Hydroxy-L-3,6-diaminohexanoic acid)-6-[L-2-(2-amino-1,4,5,6-tetrahydro-4-pyrimidinyl)glycine]viomycin (R)-1-(threo-4-Hydroxy-L-3,6-diaminohexanoic acid)-6-[L-2-(2-amino-1,4,5,6-tetrahydro-4-pyrimidinyl)glycine]viomycin C25H46N13O10 685 ModelSEED 3 1 0 null 0 10000000 10000000 null null null [NH3+]CC[C@H]([C@@H](CC(=O)N[C@H]1CNC(=O)[C@@H](NC(=O)/C(=C/NC(=O)N)/NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CO)CO)[C@H]1CCNC(=[NH2+])N1)[NH3+])O HPWIIERXAFODPP-MYIPQGGFSA-Q 135872 InChI=1S/C25H43N13O10/c26-3-1-16(41)10(27)5-17(42)33-12-6-31-23(47)18(11-2-4-30-24(28)37-11)38-20(44)13(7-32-25(29)48)34-21(45)14(8-39)36-22(46)15(9-40)35-19(12)43/h7,10-12,14-16,18,39-41H,1-6,8-9,26-27H2,(H,31,47)(H,33,42)(H,34,45)(H,35,43)(H,36,46)(H,38,44)(H3,28,30,37)(H3,29,32,48)/p+3/t10-,11-,12+,14+,15+,16-,18+/m1/s1 ENVIOMYCIN cpd27000 MNXM17511 EPITHIONITRILES EPITHIONITRILES null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *(C#N)[CH]1CS1 EPITHIONITRILES cpd27001 MNXM17447 E-pyridine-3-aldoxime E-pyridine-3-aldoxime C6H6N2O 122 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O/N=C\c1cccnc1 YBKOPFQCLSPTPV-YVMONPNESA-N InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5- EPYRIDALDOX cpd27002 MNXM511808 ergosta-5,7,22,23,-(28)-tetraen-3-beta-ol ergosta-5,7,22,23,-(28)-tetraen-3-beta-ol C28H42O 394 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1CCC2(C(=CC=C3[CH]2CCC2([CH]3CC[CH]2[CH](/C=C/C(=C)C(C)C)C)C)C1)C SQFQJKZSFOZDJY-BQYQJAHWSA-N InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18,20,22,24-26,29H,3,11-17H2,1-2,4-6H3/b8-7+ cpd27003 MNXM511815 ERK ERK null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27004 MNXM52637 estriol-16-alpha-glucuronide estriol-16-alpha-glucuronide C24H31O8 448 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[CH]1C[CH](Oc2ccc3c(c2)CC[CH]2[CH]3CCC3([CH]2C[CH]([CH]3O)O)C)O[CH]([CH]1O)C(=O)[O-] LPORNVIOWAWYPL-UHFFFAOYSA-M InChI=1S/C24H32O8/c1-24-7-6-14-13-5-3-12(31-19-10-17(25)20(27)21(32-19)23(29)30)8-11(13)2-4-15(14)16(24)9-18(26)22(24)28/h3,5,8,14-22,25-28H,2,4,6-7,9-10H2,1H3,(H,29,30)/p-1 ESTRIOL-16A-GLUCURONIDE cpd27005 MNXM53428 ETF-Oxidized ETF-Oxidized C13H10N4O2R 10000000 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *Cn1c2nc(=O)[n-]c(=O)c-2nc2cc(C)c(C)cc21 ETF-Oxidized cpd27006 MNXM2229 ETF-Reduced ETF-Reduced C13H13N4O2R 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CN1c2cc(C)c(C)cc2Nc2c1[nH]c(=O)[nH]c2=O ETF-Reduced cpd27007 MNXM104962 ethacrynate ethacrynate C13H11Cl2O4 302 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)[O-] AVOLMBLBETYQHX-UHFFFAOYSA-M HMDB15039 4876 InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)/p-1 ETHACRYNATE cpd27008 MNXM11531 ethyl-2-methylacetoacetate ethyl-2-methylacetoacetate C7H12O3 144 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOC(=O)[C@@H](C(=O)C)C FNENWZWNOPCZGK-RXMQYKEDSA-N InChI=1S/C7H12O3/c1-4-10-7(9)5(2)6(3)8/h5H,4H2,1-3H3/t5-/m1/s1 ETHYL-2-METHYLACETOACETATE cpd27009 MNXM11530 ethyl-(2R)-methyl-(3S)-hydroxybutanoate ethyl-(2R)-methyl-(3S)-hydroxybutanoate C7H14O3 146 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCOC(=O)[C@@H]([C@@H](O)C)C BZFWGBFTIQSEBN-RITPCOANSA-N InChI=1S/C7H14O3/c1-4-10-7(9)5(2)6(3)8/h5-6,8H,4H2,1-3H3/t5-,6+/m1/s1 ETHYL-2R-METHYL-3S-HYDROXYBUTANOATE cpd27010 MNXM52813 ethylacetimidate ethylacetimidate C4H10NO 87 ModelSEED 1 1 0 null 0 10000000 10000000 null null null CCOC(=[NH2+])C JMIAPORGEDIDLT-UHFFFAOYSA-O InChI=1S/C4H9NO/c1-3-6-4(2)5/h5H,3H2,1-2H3/p+1 ETHYLACETIMIDATE cpd27011 MNXM162252 ETR-Quinols ETR-Quinols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *c1c(O)c(*)c(c(c1*)O)* ETR-Quinols cpd27012 MNXM2824 ETR-Quinones ETR-Quinones null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C1=C(*)C(=O)C(=C(C1=O)*)* ETR-Quinones cpd27013 MNXM2820 Elemental-Sulfur Elemental-Sulfur null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 33403 cpd27014 MNXM17477 Elemental-selenium Elemental-selenium null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 36904 cpd27015 MNXM11483 Elongation-factor-2 Elongation-factor-2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Elongation-factor-2 cpd27016 MNXM17484 Elongation-factor-2-P Elongation-factor-2-P null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Elongation-factor-2-P cpd27017 MNXM511735 Elongation-tRNAmet Elongation-tRNAmet null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(nc1=O)N)[O-] cpd27018 MNXM17486 Elongator-tRNAMet-acetylcytidine Elongator-tRNAMet-acetylcytidine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(nc1=O)NC(=O)C)[O-] Elongator-tRNAMet-acetylcytidine cpd27019 MNXM52108 Enones Enones null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CC(=O)C(=C(*)*)* 51689 Enones cpd27020 MNXM11489 Enoylglutaryl-ACP-methyl-esters Enoylglutaryl-ACP-methyl-esters null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20374 egmeACP Enoylglutaryl-ACP-methyl-esters cpd27021 MNXM11490 Enoylpimeloyl-ACP-methyl-esters Enoylpimeloyl-ACP-methyl-esters null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20378 epmeACP Enoylpimeloyl-ACP-methyl-esters cpd27022 MNXM511804 epsilon-acetyl-CoA epsilon-acetyl-CoA C25H34N7O17P3S 833 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncn1c2ncc1)[O-])[O-])(C)C)O SNRKTRBYJRLFIS-DJVIHCHSSA-J InChI=1S/C25H38N7O17P3S/c1-14(33)53-9-7-26-16(34)4-5-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-15-19(48-50(38,39)40)18(35)24(47-15)32-13-29-17-21-27-6-8-31(21)12-30-22(17)32/h6,8,12-13,15,18-20,24,35-36H,4-5,7,9-11H2,1-3H3,(H,26,34)(H,28,37)(H,41,42)(H,43,44)(H2,38,39,40)/p-4/t15-,18-,19-,20+,24-/m1/s1 cpd27023 MNXM511935 FAD stem group FAD stem group C15H25N6O13P2 559.342 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27025 MNXM53151 Fe+4 Fe+4 Fe 56 ModelSEED 4 1 0 null 0 10000000 10000000 null null null [Fe+4] SGGMZBKLQLBBLK-UHFFFAOYSA-N InChI=1S/Fe/q+4 FE+4 cpd27026 MNXM512044 FERREDOXIN-MONOMER FERREDOXIN-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27027 MNXM512045 ferric enterobactin ferric enterobactin C30H27FeN3O15 725.401 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1OC[CH]2NC(=O)c3cccc4c3O[Fe]356(Oc7c(C(=O)N[CH]1COC(=O)[CH](COC2=O)NC(=O)c1cccc(O6)c1O5)cccc7O3)O4 XXNOZWPMQKCHBR-UHFFFAOYSA-N InChI=1S/C30H27N3O15.Fe/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38;/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42); cpd27028 MNXM114108 FERRICYTOCHROME-B1 FERRICYTOCHROME-B1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 16748;14237;14244;5024 C00995 FERRICYTOCHROME-B1 cpd27029 MNXM1083 FERRICYTOCHROME-B5 FERRICYTOCHROME-B5 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 4085425 18097;14238;14243;5025 C00996 ficytb5 FERRICYTOCHROME-B5 cpd27030 MNXM114109 FERROCYTOCHROME-B1 FERROCYTOCHROME-B1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 16762;14250;5036 C00998 FERROCYTOCHROME-B1 cpd27031 MNXM1084 FERROCYTOCHROME-B5 FERROCYTOCHROME-B5 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 4085415 16518;14251;5037 C00999 focytb5 FERROCYTOCHROME-B5 cpd27032 MNXM6134 FLAVANONE-7-O-GLUCOSIDES FLAVANONE-7-O-GLUCOSIDES null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2ccc3c(c2)O[CH](CC3=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O HPMCYOSTTZQBAP-UZQFATADSA-N 13637;27590;24037;5071 InChI=1S/C21H22O8/c22-10-17-18(24)19(25)20(26)21(29-17)27-12-6-7-13-14(23)9-15(28-16(13)8-12)11-4-2-1-3-5-11/h1-8,15,17-22,24-26H,9-10H2/t15?,17-,18-,19+,20-,21-/m1/s1 C04007 FLAVANONE-7-O-GLUCOSIDES cpd27033 MNXM6269 FLAVANONES FLAVANONES C15H12O2 224 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *c1c(*)c(c(c(c1*)*)*)[CH]1Oc2c(*)c(*)c(c(c2C(=O)[CH]1*)*)* ZONYXWQDUYMKFB-UHFFFAOYSA-N 28863;13636;24038;24054;5070 InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 C00766 FLAVANONES cpd27034 MNXM53427 flavonol-3-O-L-rhamnosylglucoside flavonol-3-O-L-rhamnosylglucoside C27H32O15 596 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc2c(c1)O[C@@H]([C@@H](C2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O GBPHSZXQDOPTCQ-HLKULVSNSA-N InChI=1S/C27H32O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-16-19(33)21(35)23(37)27(41-16)42-25-18(32)12-4-3-11(28)7-15(12)40-24(25)10-2-5-13(29)14(30)6-10/h2-7,9,16-17,19-31,33-37H,8H2,1H3/t9-,16+,17-,19-,20+,21-,22+,23+,24+,25+,26+,27-/m0/s1 FLAVONOL-3-O-L-RHAMNOSYLGLUCOSIDE cpd27035 MNXM35067 2-fluoro-L-erythro-citrate 2-fluoro-L-erythro-citrate C6H4FO7 210 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC([CH](C(=O)[O-])F)(C(=O)[O-])O DGXLYHAWEBCTRU-UHFFFAOYSA-K HMDB31255 InChI=1S/C6H7FO7/c7-3(4(10)11)6(14,5(12)13)1-2(8)9/h3,14H,1H2,(H,8,9)(H,10,11)(H,12,13)/p-3 FLUORO-CITRATE cpd27036 MNXM53731 2-amino-5-(fluoromethyl)pyrrolo[2,3-d]pyrimidin-4 (3H)-one 2-amino-5-(fluoromethyl)pyrrolo[2,3-d]pyrimidin-4 (3H)-one C7H7FN4O 182 ModelSEED 0 1 0 null 0 10000000 10000000 null null null FCc1c[nH]c2c1c(=O)[nH]c(n2)N GMJGIBLQISWZMU-UHFFFAOYSA-O InChI=1S/C7H7FN4O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1H2,(H4,9,10,11,12,13)/p+1 cpd27037 MNXM53794 formycin A formycin A C10H15N5O4 269 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1O[C@@H]([C@H]([C@H]1O)O)[CH]1NNc2c1ncnc2N KBHMEHLJSZMEMI-KSYZLYKTSA-N 42452 InChI=1S/C10H13N5O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,7-9,16-18H,1H2,(H,14,15)(H2,11,12,13)/t3-,7-,8-,9+/m1/s1 FORMYCIN-A cpd27038 MNXM1087 N-formylmethanofuran N-formylmethanofuran C35H39N4O16 776 ModelSEED -5 1 0 null 0 10000000 10000000 null null null O=CNCc1occ(c1)COc1ccc(cc1)CCNC(=O)CC[C@@H](C(=O)[O-])NC(=O)CC[CH](C(=O)[O-])NC(=O)CC[CH]([C@H](C(=O)[O-])CCC(=O)[O-])C(=O)[O-] RGBIJPWAWLXPOC-XUJYPJAKSA-I 16314;14283;21718;5157;57727 InChI=1S/C35H44N4O16/c40-19-36-16-23-15-21(18-55-23)17-54-22-3-1-20(2-4-22)13-14-37-28(41)10-7-26(34(50)51)39-30(43)11-8-27(35(52)53)38-29(42)9-5-24(32(46)47)25(33(48)49)6-12-31(44)45/h1-4,15,18-19,24-27H,5-14,16-17H2,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/p-5/t24-,25+,26-,27-/m0/s1 Formyl-methanofurans cpd27039 MNXM8615 FORMYL-THF-GLU-N FORMYL-THF-GLU-N null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CN(c1ccc(cc1)C(=O)N[C@H](C(=O)[O-])CCC(=O)*)C[C@H]1CNc2c(N1)c(=O)[nH]c(n2)N FORMYL-THF-GLU-N cpd27040 MNXM175 FRU FRU C6H12O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H](C(=O)CO)O)O)O RFSUNEUAIZKAJO-VRPWFDPXSA-N HMDB62538 189049;29532 15824;12923;20929;4118;28757;24104;24110;5172;37714;37721;48095;4119;47424 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 C00095;C01496;C05003;C10906 fru CPD-15382;D-Fructopyranose;FRU;Fructofuranose cpd27041 MNXM53921 fructoseglycine fructoseglycine C8H15NO7 237 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[NH2+]CC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O YGUYJMQMTNJNFS-LPBLVHEISA-N HMDB60278 24108;66940 InChI=1S/C8H15NO7/c10-3-5(12)8(16)7(15)4(11)1-9-2-6(13)14/h5,7-10,12,15-16H,1-3H2,(H,13,14)/t5-,7-,8-/m1/s1 CE2847 FRUCTOSEGLYCINE cpd27042 MNXM1660 FRUCTURONATE FRUCTURONATE C6H9O7 194 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OCC(=O)[C@H]([C@@H]([C@@H](C(=O)[O-])O)O)O PTCIWUZVDIQTOW-XDJBDKDSSA-M 16849;12927;20936;20937;24112;24113;4126;47950;59863;59881 InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/p-1/t2-,3+,4+,6?/m1/s1 C00905 fruur FRUCTURONATE cpd27043 MNXM11538 Factor-IX Factor-IX null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Factor-IX cpd27044 MNXM11539 Factor-IXa Factor-IXa null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Factor-IXa cpd27045 MNXM11540 Factor-V Factor-V null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Factor-V cpd27046 MNXM17614 Factor-VII Factor-VII null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Factor-VII cpd27047 MNXM7346 Factor-VIIIa Factor-VIIIa null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Factor-VIIIa cpd27048 MNXM17615 Factor-VIIa Factor-VIIa null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Factor-VIIa cpd27049 MNXM8599 Factor-Va Factor-Va null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Factor-Va cpd27050 MNXM5152 Factor-X Factor-X null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 4964 Factor-X cpd27051 MNXM11541 Factor-XI Factor-XI null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Factor-XI cpd27052 MNXM11542 Factor-XIa Factor-XIa null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Factor-XIa cpd27053 MNXM96929 Factor-Xa Factor-Xa null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Factor-Xa cpd27054 MNXM17620 Fas-activated-ser-thre-protein Fas-activated-ser-thre-protein null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Fas-activated-ser-thre-protein cpd27055 MNXM17621 Fas-activated-ser-thre-protein-P Fas-activated-ser-thre-protein-P null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Fas-activated-ser-thre-protein-P cpd27056 MNXM512007 Fatty-Acid-Anions Fatty-Acid-Anions null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)* cpd27057 MNXM512008 Fatty-Acid-Methyl-Esters Fatty-Acid-Methyl-Esters null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CC(=O)OC cpd27058 MNXM145709 Fatty-Acids Fatty-Acids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)* MQLVWQSVRZVNIP-UHFFFAOYSA-L 2864103;422024;6803778 76181 InChI=1S/Fe.2H3N.2H2O4S.6H2O/c;;;2*1-5(2,3)4;;;;;;/h;2*1H3;2*(H2,1,2,3,4);6*1H2/q+2;;;;;;;;;;/p-2 cpd27059 MNXM44 Fatty-Acyl-CoA Fatty-Acyl-CoA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)*)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O 1500578;1524038;192172;6782195;6810523;75967 17984;13727;13802;22223;2455;37554;24025;4987;58342;77636 C00040 acoa ACYL-COA cpd27060 MNXM53135 Fatty-Aldehydes Fatty-Aldehydes null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C=O 5696116 35746 Fatty-Aldehydes cpd27061 MNXM97687 Fatty-acid-ethyl-esters Fatty-acid-ethyl-esters null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)OCC 78206 Fatty-acid-ethyl-esters cpd27062 MNXM512016 Fe-siderophores Fe-siderophores null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[Fe+3] cpd27063 MNXM57767 FeS-Proteins FeS-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 35135 FeS-Proteins cpd27064 MNXM5752 FeS-Proteins-Reduced FeS-Proteins-Reduced null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null FeS-Proteins-Reduced cpd27065 MNXM17642 Ferrihemoglobins Ferrihemoglobins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 8847693 Ferrihemoglobins cpd27066 MNXM11562 Ferrohemoglobins Ferrohemoglobins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Ferrohemoglobins cpd27067 MNXM17652 Feruloyl-polysaccharides Feruloyl-polysaccharides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1cc(/C=C/C(=O)*)ccc1O 18196;14262;5048;24034 C06741 Feruloyl-polysaccharides cpd27068 MNXM11580 Fibrin Fibrin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null BWGVNKXGVNDBDI-UHFFFAOYSA-O 5054 InChI=1S/C5H11N3O2/c1-7-5(10)3-8-4(9)2-6/h2-3,6H2,1H3,(H,7,10)(H,8,9)/p+1 C00290 Fibrin cpd27069 MNXM5157 Fibrinogen Fibrinogen null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C00393 Fibrinogen cpd27070 MNXM8611 Fibrinopeptide-A Fibrinopeptide-A null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C00952 Fibrinopeptide-A cpd27071 MNXM11581 Fibrinopeptide-B Fibrinopeptide-B null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 5057 C02404 Fibrinopeptide-B cpd27072 MNXM512069 Flavan-3-ols Flavan-3-ols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *c1c(*)c(c(c(c1*)*)*)[C@H]1Oc2c(*)c(*)c(c(c2[CH]([CH]1O)*)*)* cpd27073 MNXM17800 Flavodoxins-Semiquinones Flavodoxins-Semiquinones null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C05199 Flavodoxins-Semiquinones cpd27074 MNXM512075 Flavones Flavones C15H10O2 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *c1c(*)c(*)c(c(c1c1oc2c(*)c(*)c(c(c2c(=O)c1*)*)*)*)* cpd27075 MNXM11588 Flavonoids Flavonoids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 47916;13638;24044;5077;72544 C01579 Flavonoids cpd27076 MNXM167737 Flavonol-3-B-D-Xylosyl-12-B-D-Glycoside Flavonol-3-B-D-Xylosyl-12-B-D-Glycoside null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]1O[C@@H](Oc2c(oc3c(c2=O)c(*)cc(c3)*)c2cc(*)c(c(c2)*)*)[CH]([CH]([CH]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O Flavonol-3-B-D-Xylosyl-12-B-D-Glycoside cpd27077 MNXM512079 Flavonol-3-O-6-O-Malonyl-B-D-Glu Flavonol-3-O-6-O-Malonyl-B-D-Glu null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(*)c(c(c3*)*)*)c2c(*)c(*)c(c(c2*)*)*)[C@@H]([C@H]([C@@H]1O)O)O cpd27078 MNXM90417 Flavonol-3-O-B-D-Glucosides Flavonol-3-O-B-D-Glucosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(*)c(c(c3*)*)*)c2c(*)c(*)c(c(c2*)*)*)[C@@H]([C@H]([C@@H]1O)O)O Flavonol-3-O-B-D-Glucosides cpd27079 MNXM17810 Flavonol-3-O-D-Glucosides Flavonol-3-O-D-Glucosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(*)cc(c3)*)c2cc(*)c(c(c2)*)*)[C@@H]([C@H]([C@@H]1O)O)O Flavonol-3-O-D-Glucosides cpd27080 MNXM5754 Flavonol-3-O-Glycosides Flavonol-3-O-Glycosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]1O[CH](Oc2c(oc3c(c2=O)c(*)cc(c3)*)c2cc(*)c(c(c2)*)*)[CH]([CH]([CH]1O)O)O 14268 Flavonol-3-O-Glycosides cpd27081 MNXM512080 Flavonol-3-O-L-Rham-16-D-Glus Flavonol-3-O-L-Rham-16-D-Glus null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *c1cc(*)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1cc(*)c(c(c1)*)* cpd27082 MNXM167738 Flavonol-7-O-beta-D-glucosides Flavonol-7-O-beta-D-glucosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2c(*)c3oc(c4c(*)c(*)c(c(c4*)*)*)c(c(=O)c3c(c2*)*)O)[C@@H]([C@H]([C@@H]1O)O)O Flavonol-7-O-beta-D-glucosides cpd27083 MNXM17814 Flavonol-cumaroyl-glucosides Flavonol-cumaroyl-glucosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO)Oc2c(oc3c(c2=O)c(*)c(c(c3*)*)*)c2c(*)c(*)c(c(c2*)*)*)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O Flavonol-cumaroyl-glucosides cpd27084 MNXM512081 Flavonol-glucosyl-glucosides Flavonol-glucosyl-glucosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(*)c(c(c3*)*)*)c2c(*)c(*)c(c(c2*)*)*)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O cpd27085 MNXM512082 Flavonol-glucosyl-glucosyl-glucosides Flavonol-glucosyl-glucosyl-glucosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(*)c(c(c3*)*)*)c2c(*)c(*)c(c(c2*)*)*)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O cpd27086 MNXM5160 Flavonols Flavonols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *c1c(*)c(*)c(c(c1c1oc2c(*)c(*)c(c(c2c(=O)c1O)*)*)*)* 28802;13639;24052;71969;58588 Flavonols cpd27087 MNXM17815 Flavonone-rhamnosyl-glucosides Flavonone-rhamnosyl-glucosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2ccc3c(c2)O[CH](CC3=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NGCDNNXVUMHGTD-UJZKHPIGSA-N 79985 InChI=1S/C27H32O12/c1-12-20(30)22(32)24(34)26(35-12)39-25-23(33)21(31)19(11-28)38-27(25)36-14-7-8-15-16(29)10-17(37-18(15)9-14)13-5-3-2-4-6-13/h2-9,12,17,19-28,30-34H,10-11H2,1H3/t12-,17?,19+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 C15579 Flavonone-rhamnosyl-glucosides cpd27088 MNXM11593 Formate-acetyltrans-glycine-radical Formate-acetyltrans-glycine-radical null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][CH]C(=O)* Formate-acetyltrans-glycine-radical cpd27089 MNXM96264 Formate-acetyltransferase-glycine Formate-acetyltransferase-glycine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+]CC(=O)* Formate-acetyltransferase-glycine cpd27090 MNXM1087 Formyl-methanofurans Formyl-methanofurans C35H39N4O16 776 ModelSEED -5 1 0 null 0 10000000 10000000 null null null O=CNCc1occ(c1)COc1ccc(cc1)CCNC(=O)CC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH2+]* RGBIJPWAWLXPOC-XUJYPJAKSA-I 16314;14283;21718;5157;57727 InChI=1S/C35H44N4O16/c40-19-36-16-23-15-21(18-55-23)17-54-22-3-1-20(2-4-22)13-14-37-28(41)10-7-26(34(50)51)39-30(43)11-8-27(35(52)53)38-29(42)9-5-24(32(46)47)25(33(48)49)6-12-31(44)45/h1-4,15,18-19,24-27H,5-14,16-17H2,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/p-5/t24-,25+,26-,27-/m0/s1 Formyl-methanofurans cpd27091 MNXM11602 Fructans Fructans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 28796;24101;6434 C01355 Fructans cpd27092 MNXM11604 Fructooligosaccharides Fructooligosaccharides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Fructooligosaccharides cpd27093 MNXM17930 Fucoidans Fucoidans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 5181 C08253 Fucoidans cpd27094 MNXM97690 Fucoses Fucoses null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1[CH](C)O[CH]([CH]([CH]1O)O)O SHZGCJCMOBCMKK-UHFFFAOYSA-N InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3 Fucoses cpd27095 MNXM17964 G-protein-coupled-receptors G-protein-coupled-receptors null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null G-protein-coupled-receptors cpd27096 MNXM17969 G5-pppR-mRNAs G5-pppR-mRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null G5-pppR-mRNAs cpd27097 MNXM521768 GALACTOSYL-BETA-GALACTOSAMINYL-R GALACTOSYL-BETA-GALACTOSAMINYL-R null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O cpd27098 MNXM31249 gamma-glutamyl-D-glutamate gamma-glutamyl-D-glutamate C10H14N2O7 276 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(N[C@@H](C(=O)[O-])CCC(=O)[O-])CC[C@H](C(=O)[O-])[NH3+] OWQDWQKWSLFFFR-PHDIDXHHSA-L 71681;71683 InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/p-2/t5-,6-/m1/s1 GAMMA-GLUTAMYL-D-GLUTAMATE cpd27099 MNXM54807 GDP-D-galactose GDP-D-galactose C16H23N5O16P2 605 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2nc(N)[nH]c3=O)[O-])[O-])[C@@H]([C@H]([C@H]1O)O)O 35245 GDP-GALACTOSE cpd27100 MNXM71 GLN-tRNAs GLN-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379740;379748 29168;10679;15174 C01640 trnagln GLN-tRNAs cpd27101 MNXM525924 GLT-tRNAs GLT-tRNAs R 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27102 MNXM11279 L-glucono-1,4-lactone L-glucono-1,4-lactone C6H10O6 178 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]1OC(=O)[C@@H]([C@H]1O)O)O SXZYCXMUPBBULW-TXICZTDVSA-N 16165;12956;20987;4158 InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5-/m1/s1 C03107 GLUCONOGAMMALACTONE cpd27103 MNXM533 GLUCOSAMINE GLUCOSAMINE C6H14NO5 179 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@@H]1O)O)[NH3+] MSWZFWKMSRAUBD-IVMDWMLBSA-O HMDB01514;HMDB06479;HMDB15410 6786660 17315;12961;47977;4162;47972;5417;58723 InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4-,5-,6?/m1/s1 C00329 gam GLUCOSAMINE cpd27104 MNXM2544 GLUCOSAMINYL-13-N-ETCETERA-GALACTOSAMINY GLUCOSAMINYL-13-N-ETCETERA-GALACTOSAMINY null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[CH]([C@@H](C(=O)*)[NH2+]*)*)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)NC(=O)C C01306 core3 GLUCOSAMINYL-13-N-ETCETERA-GALACTOSAMINY cpd27105 MNXM18131 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null **O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)O)O)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R cpd27106 MNXM4704 GLUCOSAMINYL-16-ETCETERA-GALACTOSAMINYL- GLUCOSAMINYL-16-ETCETERA-GALACTOSAMINYL- null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O[CH]([C@@H](C(=O)*)[NH2+]*)*)[C@@H]([C@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C C04917 core4 GLUCOSAMINYL-16-ETCETERA-GALACTOSAMINYL- cpd27107 MNXM525939 GLUCOSAMINYL-ETCETERA-MANNOSYL-R GLUCOSAMINYL-ETCETERA-MANNOSYL-R null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null **O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)O)O)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O)O cpd27108 MNXM8658 GLUCOSYL-GLYCOGENIN GLUCOSYL-GLYCOGENIN null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null GLUCOSYL-GLYCOGENIN cpd27109 MNXM147428 GLUCURONATE GLUCURONATE C6H9O7 194 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C[C@@H]([C@H]([C@@H]([C@@H](C(=O)[O-])O)O)O)O IAJILQKETJEXLJ-QTBDOELSSA-M 1678868;2162232;5694569 47953 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4-,5-/m0/s1 C16245 CPD-15530;GLUCURONATE cpd27110 MNXM7391 GLUCURONOXYLAN-4-O-METHYL-D-GLUCURONATE GLUCURONOXYLAN-4-O-METHYL-D-GLUCURONATE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)OC 17856;14318;24304;5428 C04459 cpd27111 MNXM7392 GLUCURONOXYLAN-D-GLUCURONATE GLUCURONOXYLAN-D-GLUCURONATE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O 17707;14319;24305;5429;60938 C03866 Glucuronoxylans cpd27112 MNXM525957 GLUCURONYL-ETCETERA-GALACTOSYLPROTEOGLYC GLUCURONYL-ETCETERA-GALACTOSYLPROTEOGLYC null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O)O cpd27113 MNXM7477 GLUTAMYL-GLX-TRNAS GLUTAMYL-GLX-TRNAS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null GLUTAMYL-GLX-TRNAS cpd27114 MNXM525975 glutathione-sulfite glutathione-sulfite C10H15N3O9S2 387 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(N[C@H](C(=O)NCC(=O)[O-])CSS(=O)(=O)[O-])CC[C@@H](C(=O)[O-])[NH3+] InChI=1S/C10H17N3O9S2/c11-5(10(18)19)1-2-7(14)13-6(4-23-24(20,21)22)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21,22)/CRV:24.6 cpd27115 MNXM7849 GLX-tRNAs GLX-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 15176 GLX-tRNAs cpd27116 MNXM90340 GLY-tRNAs GLY-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379766;379770 29176;10681;15177 C01642 trnagly GLY-tRNAs cpd27117 MNXM525983 GLYCAN-TEST-1 GLYCAN-TEST-1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27118 MNXM525984 glycano-(2,6-alpha-N-acetylneuraminyl)-(N-acetyl-D-galactosaminyl)-glycoprotein glycano-(2,6-alpha-N-acetylneuraminyl)-(N-acetyl-D-galactosaminyl)-glycoprotein null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]([C@@H]([C@H]1OC(OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H]([C@@H]3O)O*)[C@@H]([C@H]([C@H]2O)O)NC(=O)[O-])(C[C@@H]([C@H]1NC(=O)C)O)C(=O)[O-])O)O cpd27119 MNXM499417 choline glycerophosphate choline glycerophosphate C11H26NO4P 267 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH](CCP(=O)(CCCC[N+](C)(C)C)[O-])O InChI=1S/C11H26NO4P/c1-12(2,3)7-4-5-8-17(15,16)9-6-11(14)10-13/h11,13-14H,4-10H2,1-3H3/CRV:12+1,16-1 cpd27120 MNXM18177 2-aminoacetamide 2-aminoacetamide C2H7N2O 74 ModelSEED 1 1 0 null 0 10000000 10000000 null null null NC(=O)C[NH3+] BEBCJVAWIBVWNZ-UHFFFAOYSA-O HMDB62472 42843;24369;42837 InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)/p+1 GLYCINAMIDE cpd27121 MNXM105406 GLYCO-CT-AMINO GLYCO-CT-AMINO null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null GLYCO-CT-AMINO cpd27122 MNXM55354 GLYCO-CT-N-ACETYL GLYCO-CT-N-ACETYL null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null GLYCO-CT-N-ACETYL cpd27123 MNXM105407 GLYCO-CT-N-GLYCOLYL GLYCO-CT-N-GLYCOLYL null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null GLYCO-CT-N-GLYCOLYL cpd27124 MNXM93437 GLYCOGENIN GLYCOGENIN null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C01702 GLYCOGENIN cpd27125 MNXM526025 GLYCOPROTEIN-ETCETERA-GALACTOSE GLYCOPROTEIN-ETCETERA-GALACTOSE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O)O cpd27126 MNXM18256 GMP-N-epsilon-(N-alpha-acetyl lysine methyl ester) 5'-phosphoramidate GMP-N-epsilon-(N-alpha-acetyl lysine methyl ester) 5'-phosphoramidate C19H29N7O10P 547 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COC(=O)[C@@H](NC(=O)C)CCCCNP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)[nH]c2=O)[O-] CFNHKQLBSCCNGG-YRGUDCOPSA-M 64853;64856 InChI=1S/C19H30N7O10P/c1-9(27)23-10(18(31)34-2)5-3-4-6-22-37(32,33)35-7-11-13(28)14(29)17(36-11)26-8-21-12-15(26)24-19(20)25-16(12)30/h8,10-11,13-14,17,28-29H,3-7H2,1-2H3,(H,23,27)(H2,22,32,33)(H3,20,24,25,30)/p-1/t10-,11+,13+,14+,17+/m0/s1 GMP-LYSINE-PHOSPHORAMIDATE cpd27127 MNXM193 GUANOSINE_DIPHOSPHATE_FUCOSE GUANOSINE_DIPHOSPHATE_FUCOSE C16H23N5O15P2 589 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[CH]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O LQEBEXMHBLQMDB-JGQUBWHWSA-L HMDB01095 205683;742368 13332;17009;13335;21162;5221;57273;57984 InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1 C00325 gdpfuc CPD-13118;GUANOSINE_DIPHOSPHATE_FUCOSE cpd27128 MNXM526153 guanosine-5P guanosine-5P C10H13N5O20P5 683 ModelSEED -5 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O FXVGNAQPBLWYFQ-UHFFFAOYSA-H InChI=1S/C10H18N5O20P5/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(31-9)1-30-37(22,23)33-39(26,27)35-40(28,29)34-38(24,25)32-36(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H2,19,20,21)(H3,11,13,14,18)/p-6 cpd27129 MNXM526154 GUANOSINE_TETRAPHOSPHATE GUANOSINE_TETRAPHOSPHATE C10H13N5O17P4 603 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O KDFXXNGTULMGMF-UHFFFAOYSA-I InChI=1S/C10H17N5O17P4/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(29-9)1-28-34(22,23)31-36(26,27)32-35(24,25)30-33(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H,26,27)(H2,19,20,21)(H3,11,13,14,18)/p-5 cpd27130 MNXM11741 GXGG-Xyloglucans GXGG-Xyloglucans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O*)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O*)O)O GXGG-Xyloglucans cpd27131 MNXM162306 Gal-Gal-Xyl-Proteins Gal-Gal-Xyl-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[C@H](C(=O)*)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O 9087776;9152805;9219514;9293459;9365425;9429085;9481582;9537949;9617346;9697914 cpd27132 MNXM18007 GalNAc-GlcA-Gal-Gal-Xyl-Proteins GalNAc-GlcA-Gal-Gal-Xyl-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[C@H](C(=O)*)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O GalNAc-GlcA-Gal-Gal-Xyl-Proteins cpd27133 MNXM521801 GalNAc-chondroitin-dermatan GalNAc-chondroitin-dermatan null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O cpd27134 MNXM54123 Galactans Galactans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB04162 37165;24134;5249 C05796 Galactans cpd27135 MNXM8630 Galactogen Galactogen null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 16883;14288;5253 C01698 Galactogen cpd27136 MNXM17988 Galactosaminoglycans Galactosaminoglycans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 24158 cpd27137 MNXM521763 Galactose-beta-13-N-glycans Galactose-beta-13-N-glycans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O cpd27138 MNXM54159 Galactosides Galactosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[CH]1O[CH](CO)[C@@H]([C@@H]([C@H]1O)O)O 24163 Galactosides cpd27139 MNXM521769 Galactosyl-fucosyl-galactosyl-R Galactosyl-fucosyl-galactosyl-R null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O cpd27140 MNXM521770 Galactosyl-galactosyl-diacyl-glycerols Galactosyl-galactosyl-diacyl-glycerols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@@H](OC[C@H](OC(=O)*)COC(=O)*)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O cpd27141 MNXM521771 Galactosylated-Galactose-Acceptors Galactosylated-Galactose-Acceptors null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O cpd27142 MNXM18014 Gamma-Glutamylated-Glutamyl-acceptors Gamma-Glutamylated-Glutamyl-acceptors null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)CC[C@@H](C(=O)[O-])[NH3+] Gamma-Glutamylated-Glutamyl-acceptors cpd27143 MNXM11636 Gamma-linolenoyl-groups Gamma-linolenoyl-groups null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)* Gamma-linolenoyl-groups cpd27144 MNXM97327 Gcv-H Gcv-H null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CCCC[NH3+] Gcv-H cpd27145 MNXM18030 Gellan Gellan null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O*)C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O*)O)O Gellan cpd27146 MNXM525832 General-Glycoprotein-Substrates General-Glycoprotein-Substrates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27147 MNXM525833 General-Methyl-Protein-Substrates General-Methyl-Protein-Substrates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27148 MNXM525835 General-Phos-Protein-Substrates General-Phos-Protein-Substrates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27149 MNXM78340 General-Protein-Substrates General-Protein-Substrates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 16541;8526;36080;13677;14911 C00017 General-Protein-Substrates cpd27150 MNXM724746 Gentamycins Gentamycins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O[C@H]2OC[C@H]([C@@H]([C@H]2O)*)*)[NH3+])[C@@H]([C@H]([C@@H]1*)*)* cpd27151 MNXM18067 Glc-EGF-like-domain Glc-EGF-like-domain null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Glc-EGF-like-domain cpd27152 MNXM525890 Glc-Man8-GlcNAcs Glc-Man8-GlcNAcs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](O[CH]2[CH](CO)O[CH]([C@@H]([C@H]2O)NC(=O)[O-])O*)[C@@H]([C@H]([CH]1O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O)O)O)O)[C@H]([C@@H]([C@@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)O)O)O)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([CH]1O[C@H]1O[C@H](CO)[C@H]([CH]([CH]1O)O)O)O)O)O)O)NC(=O)C cpd27153 MNXM18069 Glc-Man9-GlcNAcs Glc-Man9-GlcNAcs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[CH](C(=O)*)CC(=O)N[CH]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O)O)O)O)[C@H]([C@@H]([C@@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)O)O)O)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O)O)O Glc-Man9-GlcNAcs cpd27154 MNXM162536 GlcA-Gal-Gal-Xyl-Proteins GlcA-Gal-Gal-Xyl-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[C@H](C(=O)*)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O)O)O 9087852;9152852;9219576;9293519;9365476;9429129;9481614;9537993;9617438;9698007 cpd27155 MNXM18076 GlcA-n-3-O-sulfoGlcNS GlcA-n-3-O-sulfoGlcNS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O*)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O*)OS(=O)(=O)[O-])NS(=O)(=O)[O-] GlcA-n-3-O-sulfoGlcNS cpd27156 MNXM18077 GlcA-n-6-O-sulfoGlcNS GlcA-n-6-O-sulfoGlcNS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@H]1NS(=O)(=O)[O-])O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O* GlcA-n-6-O-sulfoGlcNS cpd27157 MNXM525912 GlcNAc-GlcA-Gal-Gal-Xyl-Protein GlcNAc-GlcA-Gal-Gal-Xyl-Protein null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[C@H](C(=O)*)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O cpd27158 MNXM18094 GlcNac-fucosylated-proteins GlcNac-fucosylated-proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null GlcNac-fucosylated-proteins cpd27159 MNXM11680 Gln-B Gln-B null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Gln-B cpd27160 MNXM8654 Globin-Fragments Globin-Fragments null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Globin-Fragments cpd27161 MNXM18118 Glu-plasminogens Glu-plasminogens null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Glu-plasminogens cpd27162 MNXM18119 Gluc-Glycosyl-Hydroxymethylcytosine-DNAs Gluc-Glycosyl-Hydroxymethylcytosine-DNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OCc2cn([C@H]3C[C@@H]([C@H](O3)COP(=O)(O*)[O-])OP(=O)(O*)[O-])c(=O)nc2N)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O Gluc-Glycosyl-Hydroxymethylcytosine-DNAs cpd27163 MNXM55103 Glucans Glucans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 37163;24255;5392 Glucans cpd27164 MNXM55143 Glucomannans Glucomannans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@H]([C@H]2O)O)O*)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O*)O)O 17020;11105;11106;18834;24263;283;5410 C01810 Glucomannans cpd27165 MNXM7381 Glucose Glucose C6H12O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]1O[CH](O)[C@@H]([C@H]([C@@H]1O)O)O 17234;14313;24277;33929;5418 Glucose cpd27166 MNXM525944 Glucose-1-P Glucose-1-P C6H11O9P 260 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](OP(=O)([O-])[O-])[CH]([C@H]([CH]1O)O)O HXXFSFRBOHSIMQ-WEZQSMRSSA-L InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3?,4+,5?,6?/m1/s1 cpd27167 MNXM525947 Glucosinolates Glucosinolates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)[O-])/*)[C@@H]([C@H]([C@@H]1O)O)O cpd27168 MNXM525952 Glucosyl-Ceramides Glucosyl-Ceramides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCC[C@H]([C@H](NC(=O)*)CO[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@H]1O)O)O)O cpd27169 MNXM525954 Glucosyl-Cermaides Glucosyl-Cermaides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O cpd27170 MNXM8284 Glucosyl-Lipopolysaccharides Glucosyl-Lipopolysaccharides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 27516;10251;22394 C04266 Glucosyl-Lipopolysaccharides cpd27171 MNXM7243 Glucosylated-Glucose-Acceptors Glucosylated-Glucose-Acceptors null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[CH]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O Glucosylated-Glucose-Acceptors cpd27172 MNXM18148 Glucuronoarabinoxylan-Oligosaccharides Glucuronoarabinoxylan-Oligosaccharides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1OC[C@H]([C@@H]([C@H]1O[C@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)OC)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O* Glucuronoarabinoxylan-Oligosaccharides cpd27173 MNXM18149 Glucuronoarabinoxylans Glucuronoarabinoxylans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@@H](CO[C@H]([C@@H]1O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)OC)O[C@@H]1CO[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O*)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O* 24300;28302;24299;5426 Glucuronoarabinoxylans cpd27174 MNXM18150 Glucuronosylated-Glucuronoside-Acceptors Glucuronosylated-Glucuronoside-Acceptors null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[CH]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O Glucuronosylated-Glucuronoside-Acceptors cpd27175 MNXM18152 Glucuronoxylan-Oligosaccharides Glucuronoxylan-Oligosaccharides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O[C@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)OC)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O* Glucuronoxylan-Oligosaccharides cpd27176 MNXM7392 Glucuronoxylans Glucuronoxylans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O[C@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)OC)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O* 17707;14319;24305;5429;60938 C03866 Glucuronoxylans cpd27177 MNXM89557 Glutamates Glutamates C5H8NO4 147 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[CH](C(=O)[O-])[NH3+] WHUUTDBJXJRKMK-VKHMYHEASA-M HMDB00148;HMDB60475 113552;210382;29404;428614 14321;16015;21304;42825;6224;18237;24314;5431;29985;13107;21301;29987;29988;76051 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1 C00025;C00302 glu__L GLT;Glutamates cpd27178 MNXM525959 Glutamine-synthases Glutamine-synthases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27179 MNXM97907 Glutaminyl-Peptides Glutaminyl-Peptides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Glutaminyl-Peptides cpd27180 MNXM11700 Glutaryl-ACP-methyl-esters Glutaryl-ACP-methyl-esters null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20375 gmeACP Glutaryl-ACP-methyl-esters cpd27181 MNXM525985 Glycans Glycans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27182 MNXM682 Glycerol-1-phosphate Glycerol-1-phosphate C3H7O6P 172 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[CH](COP(=O)([O-])[O-])O AWUCVROLDVIAJX-UHFFFAOYSA-L 14336;231935 InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2 C03189 glyc1p Glycerol-1-phosphate cpd27183 MNXM526002 Glycerophosphodiesters Glycerophosphodiesters null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(O*)OC[C@@H](CO)O cpd27184 MNXM18195 Glycogen-synthases-D Glycogen-synthases-D null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C03185 Glycogen-synthases-D cpd27185 MNXM18196 Glycogen-synthases-I Glycogen-synthases-I null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C03186 Glycogen-synthases-I cpd27186 MNXM55375 Glycogens Glycogens C24H42O21 666 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O*)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O*)O)O HMDB00757 24384;28087;24379;5466 C00182 glycogen Glycogens cpd27187 MNXM18216 Glycoprotein-Asn-oligosaccharides Glycoprotein-Asn-oligosaccharides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Glycoprotein-Asn-oligosaccharides cpd27188 MNXM526026 Glycoproteins Glycoproteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27189 MNXM8683 Glycosaminoglycans Glycosaminoglycans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H]([C@@H]([CH]1NC(=O)C)O[C@@H]1O[C@H](C(=O)[O-])[CH]([CH]([CH]1O)O*)O)O 18085;14361;24398;5495 C02545 Glycosaminoglycans cpd27190 MNXM55414 Glycosphingolipids Glycosphingolipids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@@H]([C@H](O)*)NC(=O)* 5340299;5340315 24402;5498 Glycosphingolipids cpd27191 MNXM526032 Glycosylated-Hydroxymethylcytosine-DNAs Glycosylated-Hydroxymethylcytosine-DNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]1O[CH](OCc2cn(c(=O)nc2N)[C@@H]2O[C@@H]([C@H]([C@H]2O)OP(=O)(O*)[O-])COP(=O)(O*)[O-])[CH]([CH]([CH]1O)O)O cpd27192 MNXM18258 Goodpasture-antigen-binding-protein Goodpasture-antigen-binding-protein null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Goodpasture-antigen-binding-protein cpd27193 MNXM18259 Goodpasture-antigen-binding-protein-P Goodpasture-antigen-binding-protein-P null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Goodpasture-antigen-binding-protein-P cpd27194 MNXM11727 5-amino-2-(2-{[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl]formamido}-3-methylbutanamido)-N-(5-methyl-2-oxohexan-3-yl)pentanamide-[acp] 5-amino-2-(2-{[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl]formamido}-3-methylbutanamido)-N-(5-methyl-2-oxohexan-3-yl)pentanamide-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Gramicidin-Pentapeptidyl-Acps cpd27195 MNXM526134 Guaiacols Guaiacols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(*)c(*)c(c(c1O)*)* cpd27196 MNXM5777 Guanine10-in-tRNA Guanine10-in-tRNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)[O-] Guanine10-in-tRNA cpd27197 MNXM8696 Guanine15-in-tRNA-with-GUN-anticodon Guanine15-in-tRNA-with-GUN-anticodon null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)[O-] Guanine15-in-tRNA-with-GUN-anticodon cpd27198 MNXM11733 Guanine2535-in-23S-rRNA Guanine2535-in-23S-rRNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)[O-] Guanine2535-in-23S-rRNA cpd27199 MNXM11734 Guanine26-Guanine27-in-tRNAs Guanine26-Guanine27-in-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O[C@@H]2[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)[O-] Guanine26-Guanine27-in-tRNAs cpd27200 MNXM7407 Guanine26-in-tRNA Guanine26-in-tRNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)[O-] Guanine26-in-tRNA cpd27201 MNXM526143 Guanine34-in-tRNA-with-GUN-anticodon Guanine34-in-tRNA-with-GUN-anticodon null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)[O-] cpd27202 MNXM11736 Guanine37-in-tRNA Guanine37-in-tRNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)[O-] Guanine37-in-tRNA cpd27203 MNXM11737 Guanine46-in-tRNA Guanine46-in-tRNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)[O-] Guanine46-in-tRNA cpd27204 MNXM97694 Guanine6-in-tRNA Guanine6-in-tRNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)[O-] Guanine6-in-tRNA cpd27205 MNXM11739 Guanine9-in-tRNA Guanine9-in-tRNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)[O-] Guanine9-in-tRNA cpd27206 MNXM18301 H-M-glutaryl-CoA-reductase-phosphates H-M-glutaryl-CoA-reductase-phosphates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null H-M-glutaryl-CoA-reductase-phosphates cpd27207 MNXM18302 H-M-glutaryl-CoA-reductases H-M-glutaryl-CoA-reductases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null H-M-glutaryl-CoA-reductases cpd27208 MNXM526182 Haematoporphyrin Haematoporphyrin C34H36N4O6 598 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCc1c2[nH]c(c1C)/C=C/1\N=C(C(=C1C)[CH](O)C)/C=C/1\N=C(/C=c/3\[nH]/c(=C\2)/c(CCC(=O)[O-])c3C)C(=C1C)[CH](O)C KFKRXESVMDBTNQ-UHFFFAOYSA-L InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/p-2 cpd27209 MNXM56073 HEPARIN HEPARIN null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@H]1NS(=O)(=O)[O-])O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1OS(=O)(=O)[O-])O)O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@H]1NS(=O)(=O)[O-])O)O[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@H]1OS(=O)(=O)[O-])O)O* HMDB01394;HMDB05027 28304;24501;5664 C00374 HEPARIN cpd27210 MNXM526227 HEPARIN-GLUCOSAMINE HEPARIN-GLUCOSAMINE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O*)[C@@H]([C@H]([C@@H]1O*)O)[NH3+] cpd27211 MNXM526228 HEPARIN-GLUCOSAMINE-3-O-SULFATE HEPARIN-GLUCOSAMINE-3-O-SULFATE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O*)[C@@H]([C@H]([C@@H]1O*)OS(=O)(=O)[O-])[NH3+] cpd27212 MNXM56080 heparitin heparitin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 28698;24506;5667 cpd27213 MNXM18349 heptosyl-Kdo2-lipid IVA heptosyl-Kdo2-lipid IVA C91H160N2O43P2 2036 ModelSEED -6 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]2O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O[C@@H]([C@H]([C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)O)OP(=O)([O-])[O-])CO[C@@]1(C[C@@H](OC2(C[CH](O)[CH]([CH](O2)[CH](CO)O)O)C(=O)[O-])[C@H]([C@H](O1)[C@@H](CO)O)O[CH]1O[CH]([C@H](CO)O)[C@H]([C@@H]([C@@H]1O)O)O)C(=O)[O-])O MLJZTFUCNAYCPC-FABIGJLNSA-H InChI=1S/C91H166N2O43P2/c1-5-9-13-17-21-25-29-33-37-41-56(97)45-67(105)92-71-83(128-69(107)47-58(99)43-39-35-31-27-23-19-15-11-7-3)74(110)65(126-86(71)136-138(121,122)123)54-124-85-72(93-68(106)46-57(98)42-38-34-30-26-22-18-14-10-6-2)84(129-70(108)48-59(100)44-40-36-32-28-24-20-16-12-8-4)82(135-137(118,119)120)66(127-85)55-125-90(88(114)115)50-64(132-91(89(116)117)49-60(101)73(109)79(133-91)62(103)52-95)81(80(134-90)63(104)53-96)131-87-77(113)75(111)76(112)78(130-87)61(102)51-94/h56-66,71-87,94-104,109-113H,5-55H2,1-4H3,(H,92,105)(H,93,106)(H,114,115)(H,116,117)(H2,118,119,120)(H2,121,122,123)/p-6/t56-,57-,58-,59-,60?,61+,62?,63-,64-,65-,66-,71-,72-,73?,74-,75+,76+,77+,78?,79?,80-,81-,82-,83-,84-,85-,86-,87?,90-,91?/m1/s1 HEPTOSYL-KDO2-LIPID-IVA cpd27214 MNXM526235 heptosyl2-KDO2-lipid IVA heptosyl2-KDO2-lipid IVA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27215 MNXM56215 herbicide 14A herbicide 14A C7H10N2O7P2 297 ModelSEED -2 1 0 null 0 10000000 10000000 null null null Cc1ccc[nH]/c/1=N\C(P(=O)(O)[O-])(P(=O)(O)[O-])O InChI=1S/C7H11N2O7P2/c1-5-3-2-4-8-6(5)9-7(10,17(11,12)13)18(14,15)16/h2-4,10H,1H3,(H4-,8,9,11,12,13,14,15,16)/q-1/CRV:9-1 HERBICIDE-14A cpd27216 MNXM18358 hexanol hexanol C6H14O 102 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCO ZSIAUFGUXNUGDI-UHFFFAOYSA-N HMDB12971 87393;43057;87439 InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3 HEXANOL-CMPD cpd27217 MNXM11815 HIF-Alpha HIF-Alpha null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 9359514;9359523;9423743;9423749;9532409;9532414;9608957;9608973 HIF-Alpha cpd27218 MNXM90878 HIS-tRNAs HIS-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379752;379758 29178;10682;15178 C01643 trnahis HIS-tRNAs cpd27219 MNXM18507 HMG-CoA-reductase-NADPH-kinases HMG-CoA-reductase-NADPH-kinases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMG-CoA-reductase-NADPH-kinases cpd27220 MNXM151681 HOLO-CITRATE-LYASE HOLO-CITRATE-LYASE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-15860;CPD-15861;HOLO-CITRATE-LYASE cpd27221 MNXM96136 HYDROXY-ACYL-COA HYDROXY-ACYL-COA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)*)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O 62618 HYDROXY-ACYL-COA cpd27222 MNXM2 hydroxyl-group hydroxyl-group HO 17.007 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null XLYOFNOQVPJJNP-UHFFFAOYSA-N HMDB01039;HMDB02111 109276;113518;113519;113521;141343;1605715;189422;2022884;29356;351603;5278291;5668574;5693747;8851517 15377;10743;13352;27313;42043;42857;43228;44292;44701;44819;5585;16234;13365;13419;44641;5594;29356;29412;30490;33813 InChI=1S/H2O/h1H2 C00001;C01328 h2o WATER cpd27223 MNXM11844 HYDROXYLATED-TETRAKETIDE-PYRONE HYDROXYLATED-TETRAKETIDE-PYRONE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)Cc1cc([O-])cc(=O)o1 HYDROXYLATED-TETRAKETIDE-PYRONE cpd27224 MNXM10032 HYDROXYMETHYLCEPH-3-EM-4-CARBOXYLATE HYDROXYMETHYLCEPH-3-EM-4-CARBOXYLATE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C1=C(CO)CS[CH]2N1C(=O)[C@@]2(*)NC(=O)* 47879;13599;1548;20075 C04448 HYDROXYMETHYLCEPH-3-EM-4-CARBOXYLATE cpd27225 MNXM484270 3-hydroxypyridine 1-oxide 3-hydroxypyridine 1-oxide C5H5NO2 111 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cccn(=O)c1 InChI=1S/C5H5NO2/c7-5-2-1-3-6(8)4-5/h1-4H,(H-,7,8)/CRV:6+1,7-1 cpd27226 MNXM526184 Halides Halides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27227 MNXM526188 Haloacetates Haloacetates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C* cpd27228 MNXM18308 deltaH deltaH null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Heat cpd27229 MNXM18312 Hederagenin-Monoglucosides Hederagenin-Monoglucosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[CH]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O Hederagenin-Monoglucosides cpd27230 MNXM4007 Hemoglobins Hemoglobins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 8847691 35143;5656 C01708 Hemoglobins cpd27231 MNXM18334 Heparan-Glc-N-3-6-trisulfate Heparan-Glc-N-3-6-trisulfate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1[C@@H](COS(=O)(=O)[O-])O[C@@H]([C@@H]([C@H]1OS(=O)(=O)[O-])NS(=O)(=O)[O-])O* Heparan-Glc-N-3-6-trisulfate cpd27232 MNXM11794 Heparan-GlcN-6-N-bisulfate Heparan-GlcN-6-N-bisulfate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1[C@@H](COS(=O)(=O)[O-])O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)[O-])O* Heparan-GlcN-6-N-bisulfate cpd27233 MNXM8702 Heparan-NAc-Glc Heparan-NAc-Glc null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O* Heparan-NAc-Glc cpd27234 MNXM11795 Heparan-NAc-Glc-6S Heparan-NAc-Glc-6S null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1[C@@H](COS(=O)(=O)[O-])O[C@@H]([C@@H]([C@H]1O)NC(=O)C)O* Heparan-NAc-Glc-6S cpd27235 MNXM167900 Heparan-NAc-glucosaminide Heparan-NAc-glucosaminide null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O Heparan-NAc-glucosaminide cpd27236 MNXM526216 Heparan-glucuronate-terminal Heparan-glucuronate-terminal null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1C)O)O cpd27237 MNXM8703 Heparan-sulfate-3-N-disulfate Heparan-sulfate-3-N-disulfate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NS(=O)(=O)[O-])OS(=O)(=O)[O-])O* Heparan-sulfate-3-N-disulfate cpd27238 MNXM526217 Heparan-sulfate-D-GlcNS Heparan-sulfate-D-GlcNS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NS(=O)(=O)[O-])O)O* cpd27239 MNXM18335 Heparan-sulfate-D-glucosaminides Heparan-sulfate-D-glucosaminides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O Heparan-sulfate-D-glucosaminides cpd27240 MNXM96134 Heparan-sulfate-D-glucuronate Heparan-sulfate-D-glucuronate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O*)C(=O)[O-])[C@@H]([C@H]([C@@H]1O*)O)NS(=O)(=O)[O-] Heparan-sulfate-D-glucuronate cpd27241 MNXM96198 Heparan-sulfate-GlcA2S Heparan-sulfate-GlcA2S null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)OS(=O)(=O)[O-])O*)C(=O)[O-])[C@@H]([C@H]([C@@H]1O*)O)NS(=O)(=O)[O-] Heparan-sulfate-GlcA2S cpd27242 MNXM96199 Heparan-sulfate-L-IdoA-2S Heparan-sulfate-L-IdoA-2S null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)OS(=O)(=O)[O-])O*)C(=O)[O-])[C@@H]([C@H]([C@@H]1O*)O)NS(=O)(=O)[O-] Heparan-sulfate-L-IdoA-2S cpd27243 MNXM163820 Heparan-sulfate-L-iduronate Heparan-sulfate-L-iduronate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)O)O*)C(=O)[O-])[C@@H]([C@H]([C@@H]1O*)O)NS(=O)(=O)[O-] Heparan-sulfate-L-iduronate cpd27244 MNXM6288 Heparin-sulfo-NGlc Heparin-sulfo-NGlc null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NS(=O)(=O)[O-])O)O* Heparin-sulfo-NGlc cpd27245 MNXM96268 Heparin-sulfo-NGlc-3S Heparin-sulfo-NGlc-3S null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NS(=O)(=O)[O-])OS(=O)(=O)[O-])O* Heparin-sulfo-NGlc-3S cpd27246 MNXM65334 Hepta-oxo-hexadecanoyl-ACPs Hepta-oxo-hexadecanoyl-ACPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 48126 Hepta-oxo-hexadecanoyl-ACPs cpd27247 MNXM97695 Heptadecanoyl-ACPs Heptadecanoyl-ACPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Heptadecanoyl-ACPs cpd27248 MNXM7418 Heteroglycans Heteroglycans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 16966;14394;24534;5688 C01923 Heteroglycans cpd27249 MNXM526257 Hexoses Hexoses C6H12O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]([CH]([CH](C(=O)CO)O)O)O BJHIKXHVCXFQLS-UHFFFAOYSA-N InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2 cpd27250 MNXM18462 His-tRNA-2-O-MeAdenosine4 His-tRNA-2-O-MeAdenosine4 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null His-tRNA-2-O-MeAdenosine4 cpd27251 MNXM18463 His-tRNA-Adenosine4 His-tRNA-Adenosine4 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null His-tRNA-Adenosine4 cpd27252 MNXM18503 Histone-L-arginines Histone-L-arginines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CCCNC(=[NH2+])N Histone-L-arginines cpd27253 MNXM18504 Histone-N-o-methyl-arginines Histone-N-o-methyl-arginines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CCCNC(=[NH2+])NC Histone-N-o-methyl-arginines cpd27254 MNXM527157 Histones Histones null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27255 MNXM527166 Holo-ACP-Synthases Holo-ACP-Synthases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27256 MNXM527167 Holo-Aryl-Carrier-Proteins Holo-Aryl-Carrier-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27257 MNXM7434 Holo-AsbD-Proteins Holo-AsbD-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Holo-AsbD-Proteins cpd27258 MNXM18525 Holo-CO-dehydrogenases Holo-CO-dehydrogenases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Holo-CO-dehydrogenases cpd27259 MNXM18526 Holo-malonate-decarboxylases Holo-malonate-decarboxylases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Holo-malonate-decarboxylases cpd27260 MNXM527185 Hormones Hormones null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27261 MNXM56704 Hyaluronan Hyaluronan null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O*)C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O*)O)NC(=O)C HMDB10366 2142896;2160848;2160864;2160866;2160894 132153;16336;14412;24622;24623;30942;5772 Hyaluronan cpd27262 MNXM5172 Hyaluronan-NAc-glucosaminide Hyaluronan-NAc-glucosaminide null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O Hyaluronan-NAc-glucosaminide cpd27263 MNXM7412 Hyaluronan-glucuronate-terminal Hyaluronan-glucuronate-terminal null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1C)O)O Hyaluronan-glucuronate-terminal cpd27264 MNXM18594 Hydrophobic-amino-acid-esters Hydrophobic-amino-acid-esters null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Hydrophobic-amino-acid-esters cpd27265 MNXM42011 Hydroxyanthraquinones Hydroxyanthraquinones null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 37485;13829;24672 Hydroxyanthraquinones cpd27266 MNXM18623 IGFBP4 IGFBP4 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null IGFBP4 cpd27267 MNXM18624 IGFBP5 IGFBP5 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null IGFBP5 cpd27268 MNXM18629 III2-a-Fucosyllactotetraosylceramides III2-a-Fucosyllactotetraosylceramides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O)O)O)O)O III2-a-Fucosyllactotetraosylceramides cpd27269 MNXM90879 ILE-tRNAs ILE-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379739;379750 29174;10683;15179 C01644 trnaile ILE-tRNAs cpd27270 MNXM114670 imidazole propionate imidazole propionate C6H7N2O2 140 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCn1cncc1 ZCKYOWGFRHAZIQ-UHFFFAOYSA-M HMDB02271 72991;73087 InChI=1S/C6H8N2O2/c9-6(10)2-1-5-3-7-4-8-5/h3-4H,1-2H2,(H,7,8)(H,9,10)/p-1 C20522 CPD-15171;IMIDAZOLE-PROPIONATE cpd27271 MNXM126693 imino-group imino-group CH2N 28.033 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 29342 IMINO-GROUP cpd27272 MNXM527345 IN-CHAIN-HYDROXY-FATTY-ACID IN-CHAIN-HYDROXY-FATTY-ACID null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27273 MNXM149078 indole-3-yl-acetyl-myo-inositol 3-L-arabinoside indole-3-yl-acetyl-myo-inositol 3-L-arabinoside C21H27NO11 469 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(Cc1c[nH]c2c1cccc2)O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O[C@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O RSJCNPKYAYZLFB-POJWULBDSA-N InChI=1S/C21H27NO11/c23-11-7-31-21(18(30)13(11)25)33-20-17(29)15(27)14(26)16(28)19(20)32-12(24)5-8-6-22-10-4-2-1-3-9(8)10/h1-4,6,11,13-23,25-30H,5,7H2/t11-,13-,14+,15+,16+,17-,18+,19+,20+,21+/m0/s1 INDOL-YLACETYL-MYO-INOSITOL-ARABINOSIDE cpd27274 MNXM11871 IAA-Ala IAA-Ala C13H13N2O3 246 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(Cc1c[nH]c2c1cccc2)N[C@H](C(=O)[O-])C FBDCJLXTUCMFLF-UHFFFAOYSA-M InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/p-1 INDOLE-3-ACETYL-ALA cpd27275 MNXM8730 IAA-Asp IAA-Asp C14H12N2O5 290 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(Cc1c[nH]c2c1cccc2)N[C@H](C(=O)[O-])CC(=O)[O-] VAFNMNRKDDAKRM-NSHDSACASA-L 133482;21484 InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t11-/m0/s1 INDOLE-3-ACETYL-ASP cpd27276 MNXM487338 4-O-indol-3-ylacetyl-beta-D-glucose 4-O-indol-3-ylacetyl-beta-D-glucose C16H19NO7 337 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1OC(=O)Cc1c[nH]c2c1cccc2)O)O XSNPKRVRWPBMKE-UHFFFAOYSA-N InChI=1S/C16H19NO7/c18-7-11-15(13(20)14(21)16(22)23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2 cpd27277 MNXM489147 6-O-indol-3-ylacetyl-beta-D-glucose 6-O-indol-3-ylacetyl-beta-D-glucose C16H19NO7 337 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(Cc1c[nH]c2c1cccc2)OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O DKHLXGMLDJKOFU-UHFFFAOYSA-N InChI=1S/C16H19NO7/c18-12(5-8-6-17-10-4-2-1-3-9(8)10)23-7-11-13(19)14(20)15(21)16(22)24-11/h1-4,6,11,13-17,19-22H,5,7H2 cpd27278 MNXM18656 IAA-Gln IAA-Gln C15H16N3O4 303 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(Cc1c[nH]c2c1cccc2)N[C@H](C(=O)[O-])CCC(=O)N DVJIJAYHBZALOJ-UHFFFAOYSA-M HMDB13240 133730;70811 InChI=1S/C15H17N3O4/c16-13(19)6-5-12(15(21)22)18-14(20)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12,17H,5-7H2,(H2,16,19)(H,18,20)(H,21,22)/p-1 INDOLE-3-ACETYL-GLN cpd27279 MNXM11873 IAA-Glu IAA-Glu C15H14N2O5 304 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(Cc1c[nH]c2c1cccc2)N[C@H](C(=O)[O-])CCC(=O)[O-] YRKLGWOHYXIKSF-UHFFFAOYSA-L HMDB38665 133516;136547 InChI=1S/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)/p-2 INDOLE-3-ACETYL-GLU cpd27280 MNXM11875 IAA-Leu IAA-Leu C16H19N2O3 288 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(C[C@@H](C(=O)[O-])NC(=O)Cc1c[nH]c2c1cccc2)C HCZNPUHZYPPINM-UHFFFAOYSA-M 133521 InChI=1S/C16H20N2O3/c1-10(2)7-14(16(20)21)18-15(19)8-11-9-17-13-6-4-3-5-12(11)13/h3-6,9-10,14,17H,7-8H2,1-2H3,(H,18,19)(H,20,21)/p-1 INDOLE-3-ACETYL-LEU cpd27281 MNXM18660 INDOLE-3-ACETYL-POLYPEPTIDE INDOLE-3-ACETYL-POLYPEPTIDE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null INDOLE-3-ACETYL-POLYPEPTIDE cpd27282 MNXM8732 indole-3-glycol indole-3-glycol C10H11NO2 177 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH](c1c[nH]c2c1cccc2)O XNJDZRGYWQBBMZ-UHFFFAOYSA-N InChI=1S/C10H11NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-5,10-13H,6H2 INDOLE-3-GLYCOL cpd27283 MNXM8733 indole-3-glycolate indole-3-glycolate C10H8NO3 191 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](c1c[nH]c2c1cccc2)O DJFPJDMKYOGJGU-UHFFFAOYSA-M InChI=1S/C10H9NO3/c12-9(10(13)14)7-5-11-8-4-2-1-3-6(7)8/h1-5,9,11-12H,(H,13,14)/p-1 INDOLE-3-GLYCOLATE cpd27284 MNXM11880 indole-3-glyoxylate indole-3-glyoxylate C10H6NO3 189 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(=O)c1c[nH]c2c1cccc2 DWLVFWDCSFTDOD-UHFFFAOYSA-M InChI=1S/C10H7NO3/c12-9(10(13)14)7-5-11-8-4-2-1-3-6(7)8/h1-5,11H,(H,13,14)/p-1 INDOLE-3-GLYOXYLATE cpd27285 MNXM11881 indole-3-ketol indole-3-ketol C10H9NO2 175 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC(=O)c1c[nH]c2c1cccc2 IBLZDDPFMAFWKP-UHFFFAOYSA-N HMDB38628 InChI=1S/C10H9NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-5,11-12H,6H2 INDOLE-3-KETOL cpd27286 MNXM163356 2-(indole-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid 2-(indole-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid C12H9N2O2S 246 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]1CSC(=N1)c1c[nH]c2c1cccc2 GTTVJFCVXYCPHB-UHFFFAOYSA-M 47794 InChI=1S/C12H10N2O2S/c15-12(16)10-6-17-11(14-10)8-5-13-9-4-2-1-3-7(8)9/h1-5,10,13H,6H2,(H,15,16)/p-1 INDOLE-CARBOXY-HYDRO-THIAZOLE cpd27287 MNXM11864 indole carboxyl thiazole indole carboxyl thiazole C12H7N2O2S 244 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)c1csc(n1)c1c[nH]c2c1cccc2 FTPLYXUNUZSEFQ-UHFFFAOYSA-M InChI=1S/C12H8N2O2S/c15-12(16)10-6-17-11(14-10)8-5-13-9-4-2-1-3-7(8)9/h1-6,13H,(H,15,16)/p-1 INDOLE-CARBOXYL-THIAZOLE cpd27288 MNXM527408 indole-S-cysteine-adduct indole-S-cysteine-adduct C12H14N2O3S 266 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](CS[CH](c1c[nH]c2c1cccc2)O)[NH3+] AFMWJPLASJKQNL-UHFFFAOYSA-N InChI=1S/C12H14N2O3S/c13-9(11(15)16)6-18-12(17)8-5-14-10-4-2-1-3-7(8)10/h1-5,9,12,14,17H,6,13H2,(H,15,16) cpd27289 MNXM57347 IPA indole-3-propionate C11H10NO2 189 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCc1c[nH]c2c1cccc2 GOLXRNDWAUTYKT-UHFFFAOYSA-M HMDB02302 43580;82916 InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)/p-1 INDOLE-PROPIONATE cpd27290 MNXM11863 indole carboxyl tetrahydro-thiazole indole carboxyl tetrahydro-thiazole C12H11N2O2S 248 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]1CS[CH](N1)c1c[nH]c2c1cccc2 WUEBKLMRCKZPFG-UHFFFAOYSA-N InChI=1S/C12H12N2O2S/c15-12(16)10-6-17-11(14-10)8-5-13-9-4-2-1-3-7(8)9/h1-5,10-11,13-14H,6H2,(H,15,16) INDOLE-TETRAHYDRO-THIAZOLE cpd27291 MNXM97108 1D-myo-inositol (3,5,6)-trisphosphate 1D-myo-inositol (3,5,6)-trisphosphate C6H9O15P3 420 ModelSEED -6 1 0 null 0 10000000 10000000 null null null O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])O MMWCIQZXVOZEGG-HOZKJCLWSA-H InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2+,3+,4-,5-,6-/m0/s1 INS356P3 cpd27292 MNXM57583 2-iodoacetamide 2-iodoacetamide C2H4INO 185 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NC(=O)CI PGLTVOMIXTUURA-UHFFFAOYSA-N InChI=1S/C2H4INO/c3-1-2(4)5/h1H2,(H2,4,5) IODOACETAMIDE cpd27293 MNXM18722 2-iodoacetate 2-iodoacetate C2H2IO2 186 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CI JDNTWHVOXJZDSN-UHFFFAOYSA-M 74571 InChI=1S/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1 IODOACETATE cpd27294 MNXM57592 ethyl iodide ethyl iodide C2H5I 156 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCI HVTICUPFWKNHNG-UHFFFAOYSA-N 42487 InChI=1S/C2H5I/c1-2-3/h2H2,1H3 IODOETHANE cpd27295 MNXM57486 IPC IPC C50H99NO13P 953 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC[C@H]([C@H]([C@@H](NC(=O)[C@@H](O)*)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)[O-])O)O PMXMKGYRVPAIJJ-CDDTYIOUSA-M 53004;65164 InChI=1S/C50H100NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(53)50(60)51-40(39-63-65(61,62)64-49-47(58)45(56)44(55)46(57)48(49)59)43(54)41(52)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-49,52-59H,3-39H2,1-2H3,(H,51,60)(H,61,62)/p-1/t40-,41-,42-,43-,44-,45-,46+,47+,48+,49-/m0/s1 IPC cpd27296 MNXM11901 IRBPs IRBPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null IRBPs cpd27297 MNXM18738 IS30-Insertion-Sequences IS30-Insertion-Sequences null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null IS30-Insertion-Sequences cpd27298 MNXM18739 IS30-with-Integrated-Transposon IS30-with-Integrated-Transposon null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null IS30-with-Integrated-Transposon cpd27299 MNXM11911 2-methylpropionamide 2-methylpropionamide C4H9NO 87 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(C(=O)N)C WFKAJVHLWXSISD-UHFFFAOYSA-N InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6) ISOBUTYRAMIDE cpd27300 MNXM8823 L-isoglutamine L-isoglutamine C5H10N2O3 146 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H](C(=O)N)[NH3+] AEFLONBTGZFSGQ-VKHMYHEASA-N InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)/t3-/m0/s1 ISOGLUTAMINE cpd27301 MNXM18773 ISOTHIOCYANATES ISOTHIOCYANATES null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N=C=S ISOTHIOCYANATES cpd27302 MNXM58473 2,5-furandione, dihydro-3-methylene- 2,5-furandione, dihydro-3-methylene- C5H4O3 112 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1OC(=O)C(=C)C1 OFNISBHGPNMTMS-UHFFFAOYSA-N InChI=1S/C5H4O3/c1-3-2-4(6)8-5(3)7/h1-2H2 ITACONIC-ANHYDRIDE cpd27303 MNXM18635 IkB-proteins IkB-proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null IkB-proteins cpd27304 MNXM18643 Immunoglobulin-G-Glycopeptides Immunoglobulin-G-Glycopeptides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Immunoglobulin-G-Glycopeptides cpd27305 MNXM18645 Immunoglobulin-G-Glycopeptides-fragments Immunoglobulin-G-Glycopeptides-fragments null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Immunoglobulin-G-Glycopeptides-fragments cpd27306 MNXM18648 Inactive-citramalate-lyases Inactive-citramalate-lyases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Inactive-citramalate-lyases cpd27307 MNXM18649 Inactive-lactyl-Coa-dehydratases Inactive-lactyl-Coa-dehydratases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Inactive-lactyl-Coa-dehydratases cpd27308 MNXM57445 Inositol-Phosphates Inositol-Phosphates C6H11O9P 260 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[CH]1[CH](OP(=O)([O-])[O-])[CH](O)[CH]([CH]([CH]1O)O)O 24846;76301 cpd27309 MNXM97257 Inositolphosphoryl-Ceramides Inositolphosphoryl-Ceramides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCC[C@H]([C@@H](NC(=O)*)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)[O-])O 64941;64969 Inositolphosphoryl-Ceramides cpd27310 MNXM3621 Insulin-B-chains Insulin-B-chains null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Insulin-B-chains cpd27311 MNXM6294 Intracellular-Sulfur Intracellular-Sulfur null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Intracellular-Sulfur cpd27312 MNXM527438 Inulin Inulin C18H32O16 504 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO[C@]1(C*)O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O cpd27313 MNXM57560 Iodides Iodides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *I 24858 Iodides cpd27314 MNXM11908 Iso-Cit Iso-Cit null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Iso-Cit cpd27315 MNXM2013 Iso-dihydrocarvones Iso-dihydrocarvones C10H16O 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=C)[CH]1CC[CH](C(=O)C1)C AZOCECCLWFDTAP-UHFFFAOYSA-N HMDB36079 23733 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3 C18018 Dihydrocarvones;Iso-dihydrocarvones cpd27316 MNXM527492 Isoflavone-7-O-B-D-glucosides Isoflavone-7-O-B-D-glucosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](Oc2c(*)c(*)c3c(c2*)oc(c(c3=O)c2c(*)c(*)c(c(c2*)*)*)*)[C@@H]([C@H]([C@@H]1O)O)O cpd27317 MNXM527493 Isoflavones Isoflavones null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *c1c(*)c(*)c(c(c1*)*)c1c(*)oc2c(c1=O)c(*)c(c(c2*)*)* cpd27318 MNXM2684 Jasmonic-Acids Jasmonic-Acids C12H17O3 210 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC/C=C\C[CH]1[CH](CCC1=O)CC(=O)[O-] ZNJFBWYDHIGLCU-HWKXXFMVSA-M HMDB32797 136184;18292;14486;18487;95;58431 InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10-/m1/s1 C08491 CPD-734;Jasmonic-Acids cpd27319 MNXM18784 Jasmonoyl-ACCs Jasmonoyl-ACCs C16H22NO4 293 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC/C=C\C[CH]1[CH](CCC1=O)CC(=O)NC1(CC1)C(=O)[O-] TVRBFBSVUYCAKT-ARJAWSKDSA-M InChI=1S/C16H23NO4/c1-2-3-4-5-12-11(6-7-13(12)18)10-14(19)17-16(8-9-16)15(20)21/h3-4,11-12H,2,5-10H2,1H3,(H,17,19)(H,20,21)/p-1/b4-3- Jasmonoyl-ACCs cpd27320 MNXM18785 Jasmonoyl-Glutamines Jasmonoyl-Glutamines C17H26N2O5 338 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](NC(=O)C[CH]1CCC(=O)[CH]1C/C=C\CC)CCC(=O)N OBQVMVQCAPAAPR-ARJAWSKDSA-N InChI=1S/C17H26N2O5/c1-2-3-4-5-12-11(6-8-14(12)20)10-16(22)19-15(21)9-7-13(18)17(23)24/h3-4,11-13H,2,5-10,18H2,1H3,(H,23,24)(H,19,21,22)/b4-3- Jasmonoyl-Glutamines cpd27321 MNXM18786 Jasmonoyl-Isoleucines Jasmonoyl-Isoleucines C18H28NO4 323 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC/C=C\C[CH]1[CH](CCC1=O)CC(=O)N[C@@H]([C@H](CC)C)C(=O)[O-] IBZYPBGPOGJMBF-SREVYHEPSA-M InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/p-1/b7-6- Jasmonoyl-Isoleucines cpd27322 MNXM18787 Jasmonoyl-Leucines Jasmonoyl-Leucines C18H28NO4 323 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC/C=C\C[CH]1[CH](CCC1=O)CC(=O)N[C@H](C(=O)[O-])CC(C)C BDUIIOHQSYPXRT-WAYWQWQTSA-M InChI=1S/C18H29NO4/c1-4-5-6-7-14-13(8-9-16(14)20)11-17(21)19-15(18(22)23)10-12(2)3/h5-6,12-15H,4,7-11H2,1-3H3,(H,19,21)(H,22,23)/p-1/b6-5- Jasmonoyl-Leucines cpd27323 MNXM18788 Jasmonoyl-Phenylalanines Jasmonoyl-Phenylalanines C21H26NO4 357 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC/C=C\C[CH]1[CH](CCC1=O)CC(=O)N[C@H](C(=O)[O-])Cc1ccccc1 BYYWRCJZFSTRMQ-HYXAFXHYSA-M InChI=1S/C21H27NO4/c1-2-3-5-10-17-16(11-12-19(17)23)14-20(24)22-18(21(25)26)13-15-8-6-4-7-9-15/h3-9,16-18H,2,10-14H2,1H3,(H,22,24)(H,25,26)/p-1/b5-3- Jasmonoyl-Phenylalanines cpd27324 MNXM18789 Jasmonoyl-Valines Jasmonoyl-Valines C17H26NO4 309 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC/C=C\C[CH]1[CH](CCC1=O)CC(=O)N[C@H](C(=O)[O-])C(C)C LZPFFKBGBPBJAW-WAYWQWQTSA-M InChI=1S/C17H27NO4/c1-4-5-6-7-13-12(8-9-14(13)19)10-15(20)18-16(11(2)3)17(21)22/h5-6,11-13,16H,4,7-10H2,1-3H3,(H,18,20)(H,21,22)/p-1/b6-5- Jasmonoyl-Valines cpd27325 MNXM527608 K-butyryl-CoA K-butyryl-CoA C25H36N7O18P3S 851 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCC(=O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O ULJYRTGJFFJSEO-UHFFFAOYSA-J InChI=1S/C25H40N7O18P3S/c1-4-13(33)24(38)54-8-7-27-15(34)5-6-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4 cpd27326 MNXM160410 potassium chloride potassium chloride null 74.551 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cl.[K+] WCUXLLCKKVVCTQ-UHFFFAOYSA-M 32588 InChI=1S/ClH.K/h1H;/q;+1/p-1 KCL cpd27327 MNXM18816 KDO-Containing-Capsular-Polysaccharides KDO-Containing-Capsular-Polysaccharides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null KDO-Containing-Capsular-Polysaccharides cpd27328 MNXM5385 KDO2-(palmitoleoyl)-lipid IVA KDO2-(palmitoleoyl)-lipid IVA C100H176N2O38P2 2080 ModelSEED -6 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]2O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O[C@@H]([C@H]([C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)O)OP(=O)([O-])[O-])CO[C@]1(C[C@@H](O[C@@]2(C[C@@H](O)[C@H]([C@H](O2)[C@@H](CO)O)O)C(=O)[O-])[C@H]([C@H](O1)[C@@H](CO)O)O)C(=O)[O-])OC(=O)CCCCCCC/C=C\CCCCCC GUGOELZTMNFFOJ-MHGVWHNGSA-H 61520;61558 InChI=1S/C100H182N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(113)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(112)102-86-94(135-84(115)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(69-130-99(97(119)120)65-77(88(117)91(137-99)76(110)67-104)136-100(98(121)122)64-74(108)87(116)90(138-100)75(109)66-103)133-95(86)129-68-78-89(118)93(134-83(114)61-71(106)56-51-46-41-36-28-23-18-13-8-3)85(96(132-78)140-142(126,127)128)101-80(111)60-70(105)55-50-45-40-35-27-22-17-12-7-2/h31-32,70-79,85-96,103-110,116-118H,6-30,33-69H2,1-5H3,(H,101,111)(H,102,112)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)/p-6/b32-31-/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-/m1/s1 C20933 KDO2-PALMITOLEOYL-LIPID-IVA cpd27329 MNXM527657 KERATAN KERATAN null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O*)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O*)O)O cpd27330 MNXM59021 KERATAN-6-SULFATE KERATAN-6-SULFATE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1[C@@H](COS(=O)(=O)[O-])O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](COS(=O)(=O)[O-])O[C@H]([C@@H]([C@H]1O)NC(=O)C)O[C@H]1[C@@H](COS(=O)(=O)[O-])O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](COS(=O)(=O)[O-])O[C@H]([C@@H]([C@H]1O)NC(=O)C)O* 60924 KERATAN-6-SULFATE cpd27331 MNXM724863 ketopyruvate ketopyruvate C3HO4 102 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=CC(=O)C(=O)[O-] JSCNFEFJALUGBY-UHFFFAOYSA-M InChI=1S/C3H2O4/c4-1-2(5)3(6)7/h1H,(H,6,7)/p-1 KETOPYRUVATE cpd27332 MNXM527645 Kanamycin-3-phosphates Kanamycin-3-phosphates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)[NH3+])O)[NH3+])[C@@H]([C@H]([C@@H]1O)OP(=O)([O-])[O-])* cpd27333 MNXM18811 Kanamycins Kanamycins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)[NH3+])O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)* 24951 Kanamycins cpd27334 MNXM18821 Keratan-Gal-6S Keratan-Gal-6S null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H]([C@@H]([C@H]1O)O*)O Keratan-Gal-6S cpd27335 MNXM18822 Keratan-galactose Keratan-galactose null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O*)O Keratan-galactose cpd27336 MNXM96269 Keratan-sulfate-NAcGlc Keratan-sulfate-NAcGlc null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O* Keratan-sulfate-NAcGlc cpd27337 MNXM96270 Keratan-sulfate-NAcGlcN6S Keratan-sulfate-NAcGlcN6S null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1[C@@H](COS(=O)(=O)[O-])O[C@@H]([C@@H]([C@H]1O)NC(=O)C)O* Keratan-sulfate-NAcGlcN6S cpd27338 MNXM69533 (2-{[2,3-bis(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium (2-{[2,3-bis(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium C44H88NO8P 789 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-] NRJAVPSFFCBXDT-HUESYALOSA-N HMDB08036 83718 InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/t42-/m1/s1 L-1-LECITHIN cpd27339 MNXM4022 L-1-PHOSPHATIDYL-ETHANOLAMINE L-1-PHOSPHATIDYL-ETHANOLAMINE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]CCOP(=O)(OC[C@H](OC(=O)*)COC(=O)*)[O-] L-1-PHOSPHATIDYL-ETHANOLAMINE cpd27340 MNXM162318 L-1-PHOSPHATIDYL-GLYCEROL L-1-PHOSPHATIDYL-GLYCEROL null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](COP(=O)(OC[C@H](OC(=O)*)COC(=O)*)[O-])O L-1-PHOSPHATIDYL-GLYCEROL cpd27341 MNXM527695 L-1-PHOSPHATIDYL-GLYCEROL-P L-1-PHOSPHATIDYL-GLYCEROL-P null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H](COP(=O)([O-])[O-])COP(=O)(OC[C@H](OC(=O)*)COC(=O)*)[O-] cpd27342 MNXM527696 L-1-PHOSPHATIDYL-SERINE L-1-PHOSPHATIDYL-SERINE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)O[C@@H](COP(=O)(OC[C@@H](C(=O)[O-])[NH3+])[O-])COC(=O)* cpd27343 MNXM162411 L-1-phosphatidyl-inositols L-1-phosphatidyl-inositols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1[C@H](OP(=O)(OC[C@H](OC(=O)*)COC(=O)*)[O-])[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O L-1-phosphatidyl-inositols cpd27344 MNXM527701 L-2-AMINO-ACID L-2-AMINO-ACID null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([NH3+])* cpd27345 MNXM527703 L-3-HYDROXYACYL-COA L-3-HYDROXYACYL-COA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O cpd27346 MNXM59261 L-5-methylhydantoin L-5-methylhydantoin C4H6N2O2 114 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC1=NC(=O)[C-](N1)C VMAQYKGITHDWKL-REOHCLBHSA-N 94659 InChI=1S/C4H6N2O2/c1-2-3(7)6-4(8)5-2/h2H,1H3,(H2,5,6,7,8)/t2-/m0/s1 L-5-METHYLHYDANTOIN cpd27347 MNXM527705 L-5-Monosubstituted-Hydantoins L-5-Monosubstituted-Hydantoins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1nc([nH]c1*)[O-] cpd27348 MNXM1023 L-Ala-D-Glu-meso-A2pm L-Ala-D-Glu-meso-A2pm C15H25N4O8 390 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(N[C@H](C(=O)[O-])CCC[C@H](C(=O)[O-])[NH3+])CC[C@H](C(=O)[O-])NC(=O)[C@@H]([NH3+])C FMNCPUGORYYCEM-AXTSPUMRSA-M 61401;61564 InChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/p-1/t7-,8-,9+,10+/m0/s1 C20925 L-ALA-GAMMA-D-GLU-DAP cpd27349 MNXM527711 L-Ala-gamma-D-Glu-Dap L-Ala-gamma-D-Glu-Dap C15H25N4O8 390 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(N[C@H](C(=O)[O-])CCC[C@H](C(=O)[O-])[NH3+])CC[C@H](C(=O)[O-])NC(=O)[C@@H]([NH3+])C FMNCPUGORYYCEM-JLIMGVALSA-M InChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/p-1/t7-,8+,9+,10-/m0/s1 cpd27350 MNXM14673 4'-alpha-L-Ara4N-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-[P4'-alpha-L-ara4N]-lipid A 4'-alpha-L-Ara4N-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-[P4'-alpha-L-ara4N]-lipid A C120H218N4O45P2 2498 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC(=O)O[C@@H](CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]2O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O[C@@H]([C@H]1OP(=O)(O[C@H]1OC[C@@H]([C@@H]([C@H]1O)O)[NH3+])[O-])CO[C@]1(C[C@@H](O[C@@]2(C[C@@H](O)[C@H]([C@H](O2)[C@@H](CO)O)O)C(=O)[O-])[C@H]([C@H](O1)[C@@H](CO)O)O)C(=O)[O-])CCCCCCCCCCC RYVJLJVPSMBXLB-SWFLZAEGSA-L 71399;71409 InChI=1S/C120H220N4O45P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(135)158-84(66-60-54-48-42-35-29-23-17-11-5)72-98(137)162-112-100(124-94(133)71-83(65-59-53-47-41-34-28-22-16-10-4)157-95(134)67-61-55-49-43-36-30-24-18-12-6)113(160-92(110(112)166-170(149,150)168-115-106(143)101(138)85(121)77-153-115)80-156-119(117(145)146)74-90(104(141)109(164-119)89(131)76-126)163-120(118(147)148)73-87(129)103(140)108(165-120)88(130)75-125)155-79-91-105(142)111(161-97(136)70-82(128)64-58-52-46-40-33-27-21-15-9-3)99(123-93(132)69-81(127)63-57-51-45-39-32-26-20-14-8-2)114(159-91)167-171(151,152)169-116-107(144)102(139)86(122)78-154-116/h81-92,99-116,125-131,138-144H,7-80,121-122H2,1-6H3,(H,123,132)(H,124,133)(H,145,146)(H,147,148)(H,149,150)(H,151,152)/p-2/t81-,82-,83-,84-,85+,86+,87-,88-,89-,90-,91-,92-,99-,100-,101+,102+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,119-,120-/m1/s1 L-ARA4N-MODIFIED-KDO2-LIPID-A cpd27351 MNXM91126 L-ARABINOSE L-ARABINOSE C5H10O5 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]([C@@H]([C@H](C=O)O)O)O PYMYPHUHKUWMLA-VAYJURFESA-N 6182 InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m0/s1 C11476 arab__L CPD-15699;L-ARABINOSE cpd27352 MNXM527727 L-Amino-Acids L-Amino-Acids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([NH3+])* cpd27353 MNXM527728 L-Aminoacyl-L-Amino-Acids L-Aminoacyl-L-Amino-Acids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](NC(=O)[C@@H]([NH3+])*)* cpd27354 MNXM18865 L-Arabinans L-Arabinans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[C@@H]1O[C@H]([C@@H]([C@H]1O)O)OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O* L-Arabinans cpd27355 MNXM6308 L-Cysteine-Desulfurases L-Cysteine-Desulfurases R 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null L-Cysteine-Desulfurases cpd27356 MNXM18893 L-Cysteine-Desulfurases-with-Prosequence L-Cysteine-Desulfurases-with-Prosequence null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null L-Cysteine-Desulfurases-with-Prosequence cpd27357 MNXM59379 L-erythro-ascorbate L-erythro-ascorbate C5H5O3 113 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OCC1=CCC(=O)O1 BDVYZUKGAHROKH-UHFFFAOYSA-N InChI=1S/C5H5O3/c6-3-4-1-2-5(7)8-4/h1-2,6H,3H2/q-1 L-ERYTHRO-ASCORBATE cpd27358 MNXM659 L-FUCOSE L-FUCOSE C6H12O5 164 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](C)O[CH]([C@H]([C@@H]1O)O)O SHZGCJCMOBCMKK-DHVFOXMCSA-N HMDB00174 18287;13102;21293;2181 InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1 C01019 L-Fucopyranoses cpd27359 MNXM8819 L-Fructose L-Fructose null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1OC([C@@H]([C@H]1O)O)(O)CO RFSUNEUAIZKAJO-NSHGFSBMSA-N 37725 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m0/s1 C01719 L-Fructose cpd27360 MNXM7129 beta-L-galactose beta-L-galactose C6H12O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1O[C@H](O)[C@H]([C@@H]([C@@H]1O)O)O WQZGKKKJIJFFOK-KGJVWPDLSA-N 37620 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m0/s1 L-GALACTOSE cpd27362 MNXM18911 L-GAP L-GAP C3H5O6P 170 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C[C@H](COP(=O)([O-])[O-])O LXJXRIRHZLFYRP-GSVOUGTGSA-L 48932 InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/p-2/t3-/m1/s1 L-GLYCERALDEHYDE-3-PHOSPHATE cpd27363 MNXM97450 L-Glutamyl-BtrI-Acyl-Carrier-Prtoeins L-Glutamyl-BtrI-Acyl-Carrier-Prtoeins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null L-Glutamyl-BtrI-Acyl-Carrier-Prtoeins cpd27364 MNXM18908 L-Glutamyl-Peptides L-Glutamyl-Peptides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CC[C@@H](C(=O)*)[NH3+] C21456 L-Glutamyl-Peptides cpd27365 MNXM94026 beta-L-lyxopyranose beta-L-lyxopyranose C5H10O5 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CO[C@@H]([C@@H]([C@@H]1O)O)O SRBFZHDQGSBBOR-RSJOWCBRSA-N InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5-/m0/s1 L-LYXOSE cpd27366 MNXM18929 L-Methionylaminoacyl-tRNAs L-Methionylaminoacyl-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 16417;13146;6275 C03617 L-Methionylaminoacyl-tRNAs cpd27367 MNXM59503 L-penicillamine L-penicillamine C5H11NO2S 149 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+][C@@H](C(S)(C)C)C(=O)[O-] VVNCNSJFMMFHPL-GSVOUGTGSA-N 50869 InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1 L-PENICILLAMINE cpd27368 MNXM527805 L-PHOSPHATIDATE L-PHOSPHATIDATE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)O[C@@H](COP(=O)([O-])[O-])COC(=O)* cpd27369 MNXM527811 L-PROLYL-PEPTIDES L-PROLYL-PEPTIDES null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27370 MNXM8828 L-Rhamnose-rhamnogalacturonan L-Rhamnose-rhamnogalacturonan null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O L-Rhamnose-rhamnogalacturonan cpd27371 MNXM727 L-selenocysteine L-selenocysteine C3H7NO2Se 168 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([NH3+])C[SeH] ZKZBPNGNEQAJSX-REOHCLBHSA-N HMDB03288 16633;13165;21385;49562;6298;32742;32743;32744;32752;32753;32754;57843;9093 InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 C05688 selcys L-SELENOCYSTEINE cpd27372 MNXM12063 L-SEP-tRNACys L-SEP-tRNACys null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null L-SEP-tRNACys cpd27373 MNXM114114 3,3',5,5'-tetraiodo-L-thyronine 3,3',5,5'-tetraiodo-L-thyronine C15H11I4NO4 777 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O)[NH3+] XUIIKFGFIJCVMT-UHFFFAOYSA-N HMDB00248;HMDB01918 209937;352326 18332;13177;21406;45848;7663;305790;30660;58448;60302 InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23) C01829 L-THYROXINE cpd27374 MNXM89811 L-aspartyl-tRNAAsn L-aspartyl-tRNAAsn null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 29151;13252;6195 C06113 asptrna_asn L-aspartyl-tRNAAsn cpd27375 MNXM18899 L-fucose-protein-serine L-fucose-protein-serine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null L-fucose-protein-serine cpd27376 MNXM91213 L-glutamyl-tRNAGln L-glutamyl-tRNAGln null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 29165;13345;6231 C06112 glutrna_gln L-glutamyl-tRNAGln cpd27377 MNXM7480 L-leucyl-protein L-leucyl-protein null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+][C@H](C(=O)*)CC(C)C 16661;13132;6261 C02429 cpd27378 MNXM95173 L-methionyl-tRNAfmet L-methionyl-tRNAfmet null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null L-methionyl-tRNAfmet cpd27379 MNXM2967 L-rhamnose L-rhamnose C6H12O5 164 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1[C@H](C)O[CH]([C@@H]([C@@H]1O)O)O PNNNRSAQSRJVSB-BXKVDMCESA-N HMDB00849 16055;13160;21378;45427;57622;6292;26546;62345;62346 InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1 C00507 rmn CPD-15405;L-rhamnopyranose;L-rhamnose cpd27380 MNXM163837 L-seryl-SEC-tRNAs L-seryl-SEC-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null L-seryl-SEC-tRNAs cpd27381 MNXM168201 LDL-receptor-L-serine LDL-receptor-L-serine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[C@H](C(=O)*)CO LDL-receptor-L-serine cpd27382 MNXM19007 LDL-receptor-O-phospho-L-serine LDL-receptor-O-phospho-L-serine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)COP(=O)([O-])[O-] LDL-receptor-O-phospho-L-serine cpd27383 MNXM90880 LEU-tRNAs LEU-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379771;379788 29169;10684;15180 C01645 trnaleu LEU-tRNAs cpd27384 MNXM2690 Li+ Li+ Li 7 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [Li+] HBBGRARXTFLTSG-UHFFFAOYSA-N HMDB05949 425810;425815 49713;30143;49711 InChI=1S/Li/q+1 LI+ cpd27385 MNXM12113 LIMULUS-CLOTTING-FACTOR-B LIMULUS-CLOTTING-FACTOR-B null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null LIMULUS-CLOTTING-FACTOR-B cpd27386 MNXM60213 lipol-AMP lipol-AMP C18H27N5O7PS2 521 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OCCCCC[C@H]2SSCC2)[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N AQQBJOLQDSFFFH-UHFFFAOYSA-M InChI=1S/C18H28N5O7PS2/c19-16-13-17(21-9-20-16)23(10-22-13)18-15(25)14(24)12(30-18)8-29-31(26,27)28-6-3-1-2-4-11-5-7-32-33-11/h9-12,14-15,18,24-25H,1-8H2,(H,26,27)(H2,19,20,21)/p-1 LIPOL-AMP cpd27387 MNXM528008 LONG-CHAIN-KETONE LONG-CHAIN-KETONE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CC(=O)C* cpd27388 MNXM90881 LYS-tRNAs LYS-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379747;379776 29185;10685;15181 C01646 trnalys LYS-tRNAs cpd27389 MNXM12147 LYSO-ORNITHINE-LIPIDS LYSO-ORNITHINE-LIPIDS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[CH](CC(=O)N[C@H](C(=O)[O-])CCC[NH3+])O LYSO-ORNITHINE-LIPIDS cpd27390 MNXM93557 LYSOSOMAL-ENZYME-D-MANNOSE LYSOSOMAL-ENZYME-D-MANNOSE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C03706 LYSOSOMAL-ENZYME-D-MANNOSE cpd27391 MNXM531501 LYSOSOMAL-ENZYME-N-ETCETERA-MANNOSE LYSOSOMAL-ENZYME-N-ETCETERA-MANNOSE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27392 MNXM18980 Lact-Coa Lact-Coa null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Lact-Coa cpd27393 MNXM2387 Lactaldehydes Lactaldehydes C3H6O2 74 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH](C=O)O BSABBBMNWQWLLU-VKHMYHEASA-N HMDB03052 18041;11064;13130;18782;421;18419;11015;24994;6349 InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m0/s1 C00424;C05999 lald__L LACTALD cpd27394 MNXM527861 Lactosyl-Ceramides Lactosyl-Ceramides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O cpd27395 MNXM527864 Lactotetraosylceramides Lactotetraosylceramides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O cpd27396 MNXM2388 Lactoyl-CoAs Lactoyl-CoAs C24H36N7O18P3S 839 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)[CH](O)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O VIWKEBOLLIEAIL-FBMOWMAESA-J HMDB02346 15529;14499;25008;6356;57382 InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-4/t12?,13-,16-,17-,18+,22-/m1/s1 C00827 laccoa cpd27397 MNXM12074 Lambda-Carrageenan Lambda-Carrageenan null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](COS(=O)(=O)[O-])O[C@@H]([C@@H]([C@H]2O)OS(=O)(=O)[O-])O*)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H]([C@@H]([C@H]1OS(=O)(=O)[O-])O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1OS(=O)(=O)[O-])O*)O)OS(=O)(=O)[O-] 37167 Lambda-Carrageenan cpd27398 MNXM12088 Large-branched-glucans Large-branched-glucans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Large-branched-glucans cpd27399 MNXM12089 Large-peptides Large-peptides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Large-peptides cpd27400 MNXM12094 Leader-Sequences Leader-Sequences null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Leader-Sequences cpd27401 MNXM527933 Levan Levan null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O cpd27402 MNXM19035 Lichenin Lichenin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 6452 Lichenin cpd27403 MNXM527946 Ligated-RNAs Ligated-RNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27404 MNXM12111 Lignoceroyl-ACPs Lignoceroyl-ACPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Lignoceroyl-ACPs cpd27405 MNXM1862 Limonene-1-2-diols Limonene-1-2-diols C10H18O2 170 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=C)[CH]1CCC([CH](C1)O)(C)O WKZWTZTZWGWEGE-UHFFFAOYSA-N 17219;14507;6464;18515 InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3 C07276;C18020 CPD-8222;Limonene-1-2-diols cpd27406 MNXM114280 Limonene-1-2-epoxides Limonene-1-2-epoxides C10H16O 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=C)[CH]1CCC2([CH](C1)O2)C CCEFMUBVSUDRLG-UHFFFAOYSA-N HMDB35158 16431;14508;35672;18577;6465 InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3 C07271 4R-Limonene-1-2-epoxides;Limonene-1-2-epoxides cpd27407 MNXM956 Limonenes Limonenes C10H16 136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC1=CC[CH](CC1)C(=C)C XMGQYMWWDOXHJM-JTQLQIEISA-N HMDB03375;HMDB04321;HMDB32473 15382;10748;10749;18433;27;15383;10765;10766;10778;18468;97;15384;14506;18466;6463 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1 C00521;C06078;C06099 limnen CPD-4886;CPD-8785;Limonenes cpd27408 MNXM1483 Linalools Linalools C10H18O 154 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C=CC(CCC=C(C)C)(O)C CDOSHBSSFJOMGT-UHFFFAOYSA-N HMDB36100 17580;11712;1417;19917 InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3 C03985 Linalools cpd27409 MNXM19071 Linear-DNA-Duplexes Linear-DNA-Duplexes null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 6476 Linear-DNA-Duplexes cpd27410 MNXM8843 Linear-Malto-Oligosaccharides Linear-Malto-Oligosaccharides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O*)O)O Linear-Malto-Oligosaccharides cpd27411 MNXM8846 Linoleoyl-groups Linoleoyl-groups null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C/C=C\CCCCCCCC(=O)* Linoleoyl-groups cpd27412 MNXM19081 Lipid-linked-16-mannosyl-mannose-oligos Lipid-linked-16-mannosyl-mannose-oligos null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Lipid-linked-16-mannosyl-mannose-oligos cpd27413 MNXM19082 Lipid-linked-mannosyl-oligos Lipid-linked-mannosyl-oligos null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Lipid-linked-mannosyl-oligos cpd27414 MNXM96591 Lipids Lipids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null * 5229279;5682283 cpd27415 MNXM60426 Lipopolysaccharides Lipopolysaccharides C205H358N3O117P5 4895 ModelSEED -8 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC(=O)O[C@@H](CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[C@H]2CO[C@@]3(C[CH](O[C@@]4(C[CH](O[C@@]5(C[CH]6[C@@]7(O[C@H](CO[C@@H]([C@@H]1NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)O2)[C@@H](O)[C@@H]([C@H]7NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O[P]6(=[O](O5)[CH](CO)O)([O-])([O-])O)C(=O)[O-])[C@H]([CH](O4)[CH](CO)O)O)C(=O)[O-])[C@H]([CH](O3)[CH](CO)O)O[C@@H]1O[CH]([CH](CO)O)[C@H]([CH]([C@H]1O)O[C@H]1O[CH]([CH](CO[C@H]2OC[C@]([CH]([C@H]2O)O)(O)[CH](CO)O)O)[C@H]([CH]([C@H]1O)O[C@H]1O[CH](CO[C@H]2O[CH](CO)[C@@H]([CH]([CH]2O)O)O)[C@H]([CH]([CH]1O)O[C@H]1O[CH](CO)[C@@H]([CH]([CH]1O[C@H]1O[CH](CO)[C@H]([CH]([CH]1O[C@H]1O[CH](CO)[C@H]([CH]([C@@H]1NC(=O)C)O)O)O)O[C@H]1O[CH](CO)[C@@H]([CH]([CH]1O)O[CH]1O[C@@H](C)[CH]([CH]([C@H]1O)O)O[C@H]1O[CH](CO)[C@H]([CH]([CH]1O[C@H]1O[CH](CO)[C@@H]([CH]([CH]1O)O)O)O[C@H]1O[CH](C)[C@@H](C[CH]1O)O)O)O)O)O)O)OP(=O)(O)O)OP(=O)(OP(=O)(OCCN)[O-])[O-])C(=O)O)CCCCCCCCCCC 16412;14520;25062;6494 C00338 Lipopolysaccharides cpd27416 MNXM527979 Lipoproteins Lipoproteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27417 MNXM998 Lipoyl-Protein Lipoyl-Protein null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 15804;14523;6500 C02051 lpro cpd27418 MNXM527980 Lipoyl-Protein-N6-lipoyllysine Lipoyl-Protein-N6-lipoyllysine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CCCCNC(=O)CCCC[C@H]1CCSS1 cpd27419 MNXM162480 Long-Chain-Acyl-ACPs Long-Chain-Acyl-ACPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20683 Long-Chain-Acyl-ACPs cpd27420 MNXM528003 Long-Chain-Acyl-Ethyl-Esters Long-Chain-Acyl-Ethyl-Esters null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)OCC cpd27421 MNXM528005 Long-Chain-Aldehydes Long-Chain-Aldehydes null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C=O cpd27422 MNXM528006 Long-Chain-Carboxylates Long-Chain-Carboxylates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)* cpd27423 MNXM528007 Long-Chain-Esters Long-Chain-Esters null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *COC(=O)* cpd27424 MNXM162412 Long-Chain-Fatty-Acids Long-Chain-Fatty-Acids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)* 879544;879559 cpd27425 MNXM6321 Long-Chain-Polyphosphate Long-Chain-Polyphosphate H2O16P5 418 ModelSEED -5 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(OP(=O)(OP(=O)(O)[O-])[O-])OP(=O)(OP(=O)(O*)[O-])[O-] Long-Chain-Polyphosphate cpd27426 MNXM528004 Long-chain-alcohols Long-chain-alcohols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CO cpd27427 MNXM7496 Long-linear-glucans Long-linear-glucans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Long-linear-glucans cpd27428 MNXM530985 Lysidine-tRNA-Ile2 Lysidine-tRNA-Ile2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(=N)[nH+]c1NCCCC[C@@H](C(=O)[O-])[NH3+])[O-] cpd27429 MNXM19122 Lyso-Glycosphingolipids Lyso-Glycosphingolipids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@@H]([C@H](O)*)[NH3+] Lyso-Glycosphingolipids cpd27430 MNXM531500 Lysophospholipids Lysophospholipids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(OC[CH](COC(=O)*)O)[O-] cpd27431 MNXM531513 Lysyl-PYL-tRNAs Lysyl-PYL-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27432 MNXM60863 m-topolin m-topolin C12H13N5O 243 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1cccc(c1)CNc1ncnc2c1NCN2 RPDXXWXUUHHHMM-UHFFFAOYSA-O InChI=1S/C12H13N5O/c18-9-3-1-2-8(4-9)5-13-11-10-12(15-6-14-10)17-7-16-11/h1-4,7,14,18H,5-6H2,(H2,13,15,16,17)/p+1 M-TOPOLIN cpd27433 MNXM531653 MALTOOLIGOSYLTREHALOSE MALTOOLIGOSYLTREHALOSE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O*)O)O cpd27434 MNXM61039 maltotriose and ATP maltotriose and ATP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MALTOTRIOSE-ATP cpd27435 MNXM114238 MANDELONITRILE MANDELONITRILE C8H7NO 133 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH](c1ccccc1)C#N NNICRUQPODTGRU-UHFFFAOYSA-N HMDB34666;HMDB60486 16910;14573;25151;6680;18450 InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H C00561 CPD-12702 cpd27436 MNXM90126 D-mannitol, 1-(dihydrogenphosphate) D-mannitol, 1-(dihydrogenphosphate) C6H13O9P 262 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)O GACTWZZMVMUKNG-KVTDHHQDSA-L HMDB01530 16298;12997;21051;4205;61381 InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2/t3-,4-,5-,6-/m1/s1 C00644 mnl1p MANNITOL-1P cpd27437 MNXM182 MANNOSE MANNOSE C6H12O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H]([C@@H](C=O)O)O)O)O WQZGKKKJIJFFOK-QTVWNMPRSA-N HMDB00169 429579;6799594;964752 16024;12999;21057;37684;14575;33930;4208 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 C00159 man D-mannopyranose cpd27438 MNXM3905 1,3-alpha-D-mannosyl-1,2-(N-acetyl-alpha-D-glucosaminyl-alpha-D-mannosyl)-1,2-alpha-D-mannosyl-D-mannose 1,3-alpha-D-mannosyl-1,2-(N-acetyl-alpha-D-glucosaminyl-alpha-D-mannosyl)-1,2-alpha-D-mannosyl-D-mannose C32H55NO26 869 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@H](O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@@H]2[CH](O)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O JMTBNWRTXSLTIC-IHGLRESESA-N 29111;11163;18910;524 InChI=1S/C32H55NO26/c1-7(39)33-13-19(45)14(40)9(3-35)52-29(13)59-27-24(56-30-23(49)20(46)15(41)10(4-36)53-30)18(44)12(6-38)55-32(27)58-26-22(48)17(43)11(5-37)54-31(26)57-25-21(47)16(42)8(2-34)51-28(25)50/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28?,29-,30-,31-,32-/m1/s1 C04923 MANNOSYL-ETCETERA-GLUCOSAMINYL-D-MANNOSE cpd27439 MNXM531680 MANNOSYL-ETCETERA-MANNOSYL-R MANNOSYL-ETCETERA-MANNOSYL-R null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O)O cpd27440 MNXM531693 MAP-kinase-MEK MAP-kinase-MEK null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27441 MNXM531710 MDO-6-Glycerophospho-D-Glucoses MDO-6-Glycerophospho-D-Glucoses null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH](COP(=O)(OC[CH]1O[CH](OC[CH]2O[CH](O*)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)[O-])O cpd27442 MNXM65889 MDO-D-Glucoses MDO-D-Glucoses null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O*)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O 63300 MDO-D-Glucoses cpd27443 MNXM531767 MET-tRNAs MET-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27444 MNXM531924 MFR MFR C34H40N4O15 748 ModelSEED -4 1 0 null 0 10000000 10000000 null null null [NH3+]Cc1occ(c1)COc1ccc(cc1)CCNC(=O)CC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])NC(=O)CC[C@@H]([C@H](C(=O)[O-])CCC(=O)[O-])C(=O)[O-] CKRUWFDORAQSRC-DUELKTSXSA-J InChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p-4/t23?,24-,25+,26?/m1/s1 cpd27445 MNXM92066 METHIONINE-SYNTHASE-METHYLCOBALAMIN METHIONINE-SYNTHASE-METHYLCOBALAMIN null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C06410 METHIONINE-SYNTHASE-METHYLCOBALAMIN cpd27446 MNXM61815 methyl-acetylphosphonate methyl-acetylphosphonate C3H6O4P 138 ModelSEED -1 1 0 null 0 10000000 10000000 null null null COP(=O)(C(=O)C)[O-] QECABVMKPMRCRZ-UHFFFAOYSA-M InChI=1S/C3H7O4P/c1-3(4)8(5,6)7-2/h1-2H3,(H,5,6)/p-1 METHYL-ACETYLPHOSPHONATE cpd27447 MNXM714 CH3 CH3 CH4 16.043 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null VNWKTOKETHGBQD-UHFFFAOYSA-N HMDB02714 16183;14585;25220;6811;29360;29434;29438 InChI=1S/CH4/h1H4 C01438 ch4 CH4;METHYL-GROUP cpd27448 MNXM12253 METHYL-MTAC METHYL-MTAC null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null METHYL-MTAC cpd27449 MNXM162297 METHYLENE-THF-GLU-N METHYLENE-THF-GLU-N null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)CC[C@@H](C(=O)[O-])NC(=O)c1ccc(cc1)N1C[C@@H]2N(C1)c1c(NC2)nc([nH]c1=O)N METHYLENE-THF-GLU-N cpd27450 MNXM531984 MMTS MMTS C2H6O2S2 126 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSS(=O)(=O)C InChI=1S/C2H6O2S2/c1-5-6(2,3)4/h1-2H3/CRV:6.6 cpd27451 MNXM482098 3,5-diphosphomevalonate 3,5-diphosphomevalonate C6H9O10P2 308 ModelSEED -5 1 0 null 0 10000000 10000000 null null null C[C@](OP(=O)([O-])[O-])(CC(=O)[O-])CCOP(=O)([O-])[O-] DKXZSGIZFNWMLJ-ZCFIWIBFSA-I 82774 InChI=1S/C6H14O10P2/c1-6(4-5(7)8,16-18(12,13)14)2-3-15-17(9,10)11/h2-4H2,1H3,(H,7,8)(H2,9,10,11)(H2,12,13,14)/p-5/t6-/m1/s1 C20848 MEVALONATE-DP cpd27453 MNXM62194 (1-Hydroxy-2-(imidazo(1,2-a)-pyridin-3-yl)ethylidene)bisphosphonic acid monohydrate (1-Hydroxy-2-(imidazo(1,2-a)-pyridin-3-yl)ethylidene)bisphosphonic acid monohydrate C9H10N2O7P2 322 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(C(P(=O)(O)[O-])(Cc1cnc2n1cccc2)O)O VMMKGHQPQIEGSQ-UHFFFAOYSA-K 43806 InChI=1S/C9H12N2O7P2/c12-9(19(13,14)15,20(16,17)18)5-7-6-10-8-3-1-2-4-11(7)8/h1-4,6,12H,5H2,(H2,13,14,15)(H2,16,17,18)/p-3 MINODRONATE cpd27454 MNXM19205 M(IP)2C M(IP)2C C62H119NO26P2 1357 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC[C@H]([C@H]([C@@H](NC(=O)[C@@H](O)*)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)OP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)[O-])O)O)[O-])O)O HMDB12256 MIP2C cpd27455 MNXM12216 MIPC MIPC C56H109NO18P 1115 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC[C@H]([C@H]([C@@H](NC(=O)[C@@H](O)*)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O)[O-])O)O HMDB12257 25168;64997 MIPC cpd27456 MNXM7532 MONO-BETA-D-GALACTOSYLACYLGLYCEROL MONO-BETA-D-GALACTOSYLACYLGLYCEROL null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](OC[C@@H](COC(=O)*)O)[C@@H]([C@H]([C@H]1O)O)O MONO-BETA-D-GALACTOSYLACYLGLYCEROL cpd27457 MNXM158130 monovinyl protochlorophyllide a monovinyl protochlorophyllide a C35H31MgN4O5 611.959 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC(=O)[CH]1C2=c3c(CCC(=O)[O-])c(c4=Cc5n6[Mg]7(n34)n3c2c(C1=O)c(c3C=c1n7c(=Cc6c(c5C)C=C)c(c1CC)C)C)C 25415 cpd27458 MNXM19433 MONOMER-12955 MONOMER-12955 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MONOMER-12955 cpd27459 MNXM19434 MONOMER-12956 MONOMER-12956 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MONOMER-12956 cpd27460 MNXM19435 MONOMER-12957 MONOMER-12957 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MONOMER-12957 cpd27461 MNXM19436 MONOMER-12958 MONOMER-12958 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MONOMER-12958 cpd27462 MNXM19437 MONOMER-12959 MONOMER-12959 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MONOMER-12959 cpd27463 MNXM19438 MONOMER-12960 MONOMER-12960 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MONOMER-12960 cpd27464 MNXM19439 MONOMER-12961 MONOMER-12961 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MONOMER-12961 cpd27465 MNXM19440 MONOMER-12962 MONOMER-12962 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MONOMER-12962 cpd27466 MNXM19441 MONOMER-12963 MONOMER-12963 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MONOMER-12963 cpd27467 MNXM19442 MONOMER-12964 MONOMER-12964 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MONOMER-12964 cpd27468 MNXM12281 MONOMER-12965 MONOMER-12965 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MONOMER-12965 cpd27469 MNXM12282 MONOMER-12966 MONOMER-12966 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MONOMER-12966 cpd27470 MNXM12283 MONOMER-12967 MONOMER-12967 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MONOMER-12967 cpd27471 MNXM12284 MONOMER-12968 MONOMER-12968 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MONOMER-12968 cpd27472 MNXM19443 MONOMER-12970 MONOMER-12970 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MONOMER-12970 cpd27473 MNXM19444 MONOMER-12971 MONOMER-12971 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MONOMER-12971 cpd27474 MNXM19445 MONOMER-12972 MONOMER-12972 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MONOMER-12972 cpd27475 MNXM19446 MONOMER-12973 MONOMER-12973 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MONOMER-12973 cpd27476 MNXM19447 MONOMER-12974 MONOMER-12974 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MONOMER-12974 cpd27477 MNXM19448 MONOMER-12975 MONOMER-12975 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MONOMER-12975 cpd27478 MNXM8880 MONOMER-12980 MONOMER-12980 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80542 C16510 MONOMER-12980 cpd27479 MNXM19449 MONOMER-12982 MONOMER-12982 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MONOMER-12982 cpd27480 MNXM570832 MONOMER-13622 MONOMER-13622 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27481 MNXM570833 MONOMER-13623 MONOMER-13623 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27482 MNXM570880 MONOMER0-4166 MONOMER0-4166 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27483 MNXM62355 mono-trans, poly-cis-decaprenyl mono-trans, poly-cis-decaprenyl C50H82 683.198 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MONOTRANS-CIS-DECAPRENYL-GROUP cpd27484 MNXM12289 MPT-Synthases MPT-Synthases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MPT-Synthases cpd27485 MNXM12292 MTAC MTAC null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MTAC cpd27486 MNXM19484 MUTATED-TRNA MUTATED-TRNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MUTATED-TRNA cpd27487 MNXM7504 Malonate-Decarboxylases-Acetyl-Form Malonate-Decarboxylases-Acetyl-Form null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Malonate-Decarboxylases-Acetyl-Form cpd27488 MNXM7505 Malonate-Decarboxylases-Malonyl-Form Malonate-Decarboxylases-Malonyl-Form null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Malonate-Decarboxylases-Malonyl-Form cpd27489 MNXM531649 Malonate-Decarboxylases-Thiol-Form Malonate-Decarboxylases-Thiol-Form null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27490 MNXM60163 Maltodextrins Maltodextrins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[CH]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O*)O)O HMDB37138 18398;14514;25139;6666;25140 C01935;C00718 Maltodextrins cpd27491 MNXM2020 Mannan Mannan null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@H]([C@H]2O)O)O*)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O*)O)O HMDB29931 28808;25159;6684 mannan cpd27492 MNXM531681 Mannosyl3-N-acetyl-glucosamine2-R Mannosyl3-N-acetyl-glucosamine2-R null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[CH]([CH]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O cpd27493 MNXM19209 Mannosyl5-N-acetyl-glucosamine2-R Mannosyl5-N-acetyl-glucosamine2-R null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[C@H](C(=O)O*)CC(=O)N[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O)O)[C@H]([C@@H]([C@@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)O)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O)O Mannosyl5-N-acetyl-glucosamine2-R cpd27494 MNXM15890 Mannosyl8-Nacetylglucosaminyl2 Mannosyl8-Nacetylglucosaminyl2 C64H108N2O51 1720 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H]([C@@H]([C@@H]4O)O)O)[C@H]([C@@H]([C@@H]3O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O)O)O)O)O)O[C@H]([C@H]2O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]2[C@@H](CO)O[CH]([C@@H]([C@H]2O)NC(=O)C)O)[C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O CRZADIKAMHTAGW-YGRQLCRJSA-N 64052 InChI=1S/C64H108N2O51/c1-13(75)65-25-35(85)48(21(9-73)101-55(25)98)111-56-26(66-14(2)76)36(86)49(22(10-74)108-56)112-61-47(97)51(114-63-54(42(92)32(82)19(7-71)106-63)117-64-53(41(91)31(81)20(8-72)107-64)116-60-45(95)39(89)29(79)17(5-69)104-60)34(84)24(110-61)12-100-58-46(96)50(33(83)23(109-58)11-99-57-43(93)37(87)27(77)15(3-67)102-57)113-62-52(40(90)30(80)18(6-70)105-62)115-59-44(94)38(88)28(78)16(4-68)103-59/h15-64,67-74,77-98H,3-12H2,1-2H3,(H,65,75)(H,66,76)/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50+,51+,52+,53+,54+,55?,56+,57+,58+,59-,60-,61+,62-,63-,64-/m1/s1 Mannosyl8-Nacetylglucosaminyl2 cpd27495 MNXM15939 Mannosyl9-Nacetylglucosaminyl2 Mannosyl9-Nacetylglucosaminyl2 C70H118N2O56 1882 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H]([C@@H]([C@@H]4O[C@H]4O[C@H](CO)[C@H]([C@@H]([C@@H]4O)O)O)O)O)[C@H]([C@@H]([C@@H]3O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O)O)O)O)O)O[C@H]([C@H]2O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]2[C@@H](CO)O[CH]([C@@H]([C@H]2O)NC(=O)C)O)[C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O DINOPBPYOCMGGD-VEDJBHDQSA-N 59579 InChI=1S/C70H118N2O56/c1-14(82)71-27-38(93)52(23(10-80)110-60(27)107)121-61-28(72-15(2)83)39(94)53(24(11-81)118-61)122-66-51(106)55(124-69-59(46(101)35(90)21(8-78)116-69)128-70-58(45(100)34(89)22(9-79)117-70)127-65-49(104)42(97)31(86)18(5-75)113-65)37(92)26(120-66)12-108-62-50(105)54(123-68-57(44(99)33(88)20(7-77)115-68)126-64-48(103)41(96)30(85)17(4-74)112-64)36(91)25(119-62)13-109-67-56(43(98)32(87)19(6-76)114-67)125-63-47(102)40(95)29(84)16(3-73)111-63/h16-70,73-81,84-107H,3-13H2,1-2H3,(H,71,82)(H,72,83)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52-,53-,54+,55+,56+,57+,58+,59+,60?,61+,62+,63-,64-,65-,66+,67+,68-,69-,70-/m1/s1 Mannosyl9-Nacetylglucosaminyl2 cpd27496 MNXM19250 Mature-1L-1beta Mature-1L-1beta null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Mature-1L-1beta cpd27497 MNXM19251 Mature-5S-rRNAs Mature-5S-rRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Mature-5S-rRNAs cpd27498 MNXM19252 Mature-P17-Matrix Mature-P17-Matrix null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Mature-P17-Matrix cpd27499 MNXM19260 Medicagenate-Monoglucosides Medicagenate-Monoglucosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[CH]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O Medicagenate-Monoglucosides cpd27500 MNXM531745 Menaquinols Menaquinols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C/C(=C/Cc1c(C)c(O)c2c(c1O)cccc2)/C cpd27501 MNXM2253 Menaquinones Menaquinones null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C/C(=C/C=C/1\[CH](C)C(=O)c2c(C1=O)cccc2)/C 25185 Menaquinones cpd27502 MNXM20215 Menthones Menthones C10H18O 154 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH]1CC[CH](C(=O)C1)C(C)C NFLGAXVYCFJBMK-UHFFFAOYSA-N HMDB59864 36493;36503;36742;25188;36497 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3 Menthones cpd27503 MNXM97284 Metaretinochromes Metaretinochromes null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Metaretinochromes cpd27504 MNXM97699 Metarhodopsin-Rh1 Metarhodopsin-Rh1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Metarhodopsin-Rh1 cpd27505 MNXM12240 Metarhodopsins-II Metarhodopsins-II null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Metarhodopsins-II cpd27506 MNXM1050 Methanofurans Methanofurans C34H40N4O15 748 ModelSEED -4 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)[O-])CCC(=O)NCCc1ccc(cc1)OCc1coc(c1)C[NH3+] CKRUWFDORAQSRC-QYOOZWMWSA-J 17448;14587;25226;6815;58151 InChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p-4/t23-,24+,25-,26-/m0/s1 Methanofurans cpd27507 MNXM19304 Methionine-synthase-cob-II-alamins Methionine-synthase-cob-II-alamins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C06409 Methionine-synthase-cob-II-alamins cpd27508 MNXM3660 Methyl-Jasmonates Methyl-Jasmonates C13H20O3 224 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC/C=C\C[CH]1[CH](CCC1=O)CC(=O)OC GEWDNTWNSAZUDX-WQMVXFAESA-N HMDB36583 15929;14602;25243;6879 InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1 C11512 CPD1F-2;Methyl-Jasmonates cpd27509 MNXM146359 Methyl-thioethers Methyl-thioethers null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC 86315;25260 C20791 Methyl-thioethers cpd27510 MNXM168350 Methylated-DNA-Bases Methylated-DNA-Bases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C Methylated-DNA-Bases cpd27511 MNXM12254 Methylated-MtbC-Proteins Methylated-MtbC-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Methylated-MtbC-Proteins cpd27512 MNXM12255 Methylated-MtmC-Proteins Methylated-MtmC-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Methylated-MtmC-Proteins cpd27513 MNXM12256 Methylated-MtqC-Proteins Methylated-MtqC-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Methylated-MtqC-Proteins cpd27514 MNXM7530 Methylated-MtsB-Proteins Methylated-MtsB-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Methylated-MtsB-Proteins cpd27515 MNXM12257 Methylated-MttC-Proteins Methylated-MttC-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Methylated-MttC-Proteins cpd27516 MNXM19334 Methylated-Ribosomal-Protein-L11s Methylated-Ribosomal-Protein-L11s null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Methylated-Ribosomal-Protein-L11s cpd27517 MNXM8875 Methylated-corrinoid-Fe-S-Proteins Methylated-corrinoid-Fe-S-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Methylated-corrinoid-Fe-S-Proteins cpd27518 MNXM19333 Methylated-methyl-acceptors Methylated-methyl-acceptors CH3R 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C Methylated-methyl-acceptors cpd27519 MNXM12261 Methylesterified-homogalacturonan Methylesterified-homogalacturonan C21H32O19 588.47 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Methylesterified-homogalacturonan cpd27520 MNXM61766 Methylketones Methylketones null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CC(=O)C 51867 Methylketones cpd27521 MNXM531934 Microsomal-membrane-proteins Microsomal-membrane-proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27522 MNXM19395 Mitochondrial-Preproteins Mitochondrial-Preproteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Mitochondrial-Preproteins cpd27523 MNXM19396 Mitochondrial-tRNA-Pseudouridines-27-28 Mitochondrial-tRNA-Pseudouridines-27-28 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Mitochondrial-tRNA-Pseudouridines-27-28 cpd27524 MNXM19397 Mitochondrial-tRNA-Uridines-27-28 Mitochondrial-tRNA-Uridines-27-28 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Mitochondrial-tRNA-Uridines-27-28 cpd27525 MNXM19415 Mnm5Se2U-containing-tRNAs Mnm5Se2U-containing-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH2+]Cc1cn(c(=[SeH])[nH]c1=O)[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(O*)[O-])COP(=O)(O*)[O-] Mnm5Se2U-containing-tRNAs cpd27526 MNXM532009 Mono-Rhamnolipids Mono-Rhamnolipids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[C@@H](O[CH]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)CC(=O)O[C@@H](CC(=O)[O-])C* cpd27527 MNXM19424 Mono-trans-poly-cis-polyprenyl-PP Mono-trans-poly-cis-polyprenyl-PP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Mono-trans-poly-cis-polyprenyl-PP cpd27528 MNXM162272 Monoacylglycerols Monoacylglycerols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 5696449;6814795 Monoacylglycerols cpd27529 MNXM62362 Monoamines Monoamines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+]C* 25375;63534 Monoamines cpd27530 MNXM570634 Monocarboxylates Monocarboxylates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)* cpd27531 MNXM570635 Monocarboxylic-Acid-Amides Monocarboxylic-Acid-Amides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)N cpd27532 MNXM19454 Monosaccharides Monosaccharides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 35381;25407;6984 Monosaccharides cpd27533 MNXM570903 Monoterpenol-Acetate-Esters Monoterpenol-Acetate-Esters null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC(=O)C cpd27534 MNXM12287 Monoterpenols Monoterpenols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 25411 cpd27535 MNXM570904 Monoterpenyl-Diphosphates Monoterpenyl-Diphosphates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(O*)OP(=O)(O)[O-] cpd27536 MNXM8885 MtbC-Proteins MtbC-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MtbC-Proteins cpd27537 MNXM8886 MtmC-Proteins MtmC-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MtmC-Proteins cpd27538 MNXM12293 MtqC-Proteins MtqC-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MtqC-Proteins cpd27539 MNXM7546 MtsB-Proteins MtsB-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MtsB-Proteins cpd27540 MNXM8887 MttC-Proteins MttC-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MttC-Proteins cpd27541 MNXM6334 Mycobacterial-Arabinogalactans Mycobacterial-Arabinogalactans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Mycobacterial-Arabinogalactans cpd27542 MNXM12303 Mycoredoxins Mycoredoxins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Mycoredoxins cpd27543 MNXM12307 Mycothiol-mycoredoxin-mixed-disulfides Mycothiol-mycoredoxin-mixed-disulfides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)[C@@H](NC(=O)C)CSSC[C@@H](C(=O)*)[NH3+] Mycothiol-mycoredoxin-mixed-disulfides cpd27544 MNXM19497 Myelin-L-arginines Myelin-L-arginines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CCCNC(=[NH2+])N Myelin-L-arginines cpd27545 MNXM570957 Myelin-N-o-methyl-arginines Myelin-N-o-methyl-arginines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CCCNC(=[NH2+])NC cpd27546 MNXM19499 Myelin-proteolipids Myelin-proteolipids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Myelin-proteolipids cpd27547 MNXM62743 Myo-inositol-monophosphates Myo-inositol-monophosphates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 25446 Myo-inositol-monophosphates cpd27548 MNXM8890 Myo-inositol-polyphosphates Myo-inositol-polyphosphates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 18087;10604;12833 C11525 Myo-inositol-polyphosphates cpd27549 MNXM570960 Myosin-heavy-chain-phosphates Myosin-heavy-chain-phosphates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27550 MNXM570961 Myosin-heavy-chains Myosin-heavy-chains null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27551 MNXM570970 Myristoyl-ACPs Myristoyl-ACPs C25H48N2O8PRS 10000000 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null cpd27552 MNXM577146 N-4-aminobutylidene-eIF5A-lysine N-4-aminobutylidene-eIF5A-lysine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CCCC/[NH+]=C\CCC[NH3+] cpd27553 MNXM97430 N-4-aminobutylidene-enzyme-lysine N-4-aminobutylidene-enzyme-lysine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CCCC/[NH+]=C\CCC[NH3+] N-4-aminobutylidene-enzyme-lysine cpd27554 MNXM577147 N-6-isopentyl adenosine-37 tRNA N-6-isopentyl adenosine-37 tRNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2NCC=C(C)C)[O-] cpd27555 MNXM4703 N-ACETYL-BETA-D-GLUCOSAMINYL-13-ETCETERA N-ACETYL-BETA-D-GLUCOSAMINYL-13-ETCETERA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O*)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O N-ACETYL-BETA-D-GLUCOSAMINYL-13-ETCETERA cpd27556 MNXM587379 N-ACETYL-BETA-D-GLUCOSAMINYL-16-ETCETERA N-ACETYL-BETA-D-GLUCOSAMINYL-16-ETCETERA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O*)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O)NC(=O)C cpd27557 MNXM587380 N-ACETYL-BETA-D-GLUCOSAMINYL-ETCETERA-MA N-ACETYL-BETA-D-GLUCOSAMINYL-ETCETERA-MA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O cpd27558 MNXM587384 N-ACETYL-BETA-ETCETERA-MANNOSYL-R N-ACETYL-BETA-ETCETERA-MANNOSYL-R null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O cpd27559 MNXM587386 N-ACETYL-D-GALACTOSALAMINYL-R N-ACETYL-D-GALACTOSALAMINYL-R null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O cpd27560 MNXM7559 N-ACETYL-D-GALACTOSAMINYL-POLYPEPTIDE N-ACETYL-D-GALACTOSAMINYL-POLYPEPTIDE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C04387 Tn_antigen cpd27561 MNXM587387 N-ACETYL-D-GLUCOSAMINYL-13-BETA-D-GALAC N-ACETYL-D-GLUCOSAMINYL-13-BETA-D-GALAC null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O)O cpd27562 MNXM587388 N-ACETYL-D-GLUCOSAMINYL-ETCETERA-GLUCOSY N-ACETYL-D-GLUCOSAMINYL-ETCETERA-GLUCOSY null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)*)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O)O cpd27563 MNXM90854 N-acetyl-beta-D-mannosamine N-acetyl-beta-D-mannosamine C8H15NO6 221 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O)[C@H]([C@H]([C@@H]1O)O)NC(=O)C OVRNDRQMDRJTHS-OZRXBMAMSA-N HMDB01129 63154 InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8-/m1/s1 N-ACETYL-D-MANNOSAMINE cpd27564 MNXM587394 N-ACETYL-ETCETERA-GALACTOSAMINYL-R N-ACETYL-ETCETERA-GALACTOSAMINYL-R null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3NC(=O)C)O)O)O[C@@H]([C@@H]2NC(=O)C)O[CH]([C@@H](C(=O)*)[NH2+]*)*)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O cpd27565 MNXM19628 N-ACETYL-ETCETERA-LIPOPOLYSACCHARIDE N-ACETYL-ETCETERA-LIPOPOLYSACCHARIDE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O N-ACETYL-ETCETERA-LIPOPOLYSACCHARIDE cpd27566 MNXM7565 N-ACETYL-O-ACETYLNEURAMINATE N-ACETYL-O-ACETYLNEURAMINATE C13H20NO10 351 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=O)OC[CH]([CH]([CH]1OC(O)(C[CH]([CH]1NC(=O)C)O)C(=O)[O-])O)O HMDB60492 21569;29065;12450;21568 C03708 N-ACETYL-O-ACETYLNEURAMINATE cpd27567 MNXM587441 N-acetyl-L-tryptophan N-acetyl-L-tryptophan C13H13N2O3 246 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@H](C(=O)[O-])Cc1c[nH]c2c1cccc2 DZTHIGRZJZPRDV-UHFFFAOYSA-M HMDB13713 133746;70976;74640 InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/p-1 N-ACETYL-TRYPTOPHAN cpd27568 MNXM63541 N-acetyl-tryptophanamide N-acetyl-tryptophanamide C13H15N3O2 245 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2 HNGIZKAMDMBRKJ-LBPRGKRZSA-N 108588 InChI=1S/C13H15N3O2/c1-8(17)16-12(13(14)18)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7,12,15H,6H2,1H3,(H2,14,18)(H,16,17)/t12-/m0/s1 N-ACETYL-TRYPTOPHANAMIDE cpd27569 MNXM227 N-ACETYLNEURAMINATE N-ACETYLNEURAMINATE C11H18NO9 309 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H]1OC(O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)[O-])O)O SQVRNKJHWKZAKO-LUWBGTNYSA-M HMDB00230;HMDB00800 17012;21620;29087;7214;35418;12471;12579;21617;33987;45744;58705 InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-1/t5-,6+,7+,8+,9+,11?/m0/s1 C00270;C19910 acnam CPD0-1123;N-ACETYLNEURAMINATE cpd27570 MNXM19668 N-ACETYLNEURAMINATE-GLYCOSIDES N-ACETYLNEURAMINATE-GLYCOSIDES null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H]1O[C@](O*)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)[O-])O)O N-ACETYLNEURAMINATE-GLYCOSIDES cpd27571 MNXM587439 N-ACETYLPEPTIDE N-ACETYLPEPTIDE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27572 MNXM4427 N-ACYL-D-AMINO-ACID N-ACYL-D-AMINO-ACID null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)N[C@@H](C(=O)[O-])* 15778;12474;21631;7224;59876 C06378 N-ACYL-D-AMINO-ACID cpd27573 MNXM4714 N-ACYL-D-ASPARTATE N-ACYL-D-ASPARTATE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@H](C(=O)[O-])NC(=O)* 15779;12475;21633;7225;57512 C06380 N-ACYL-D-ASPARTATE cpd27574 MNXM587359 N-Acetoxy-Arylamines N-Acetoxy-Arylamines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)ONc1c(*)c(*)c(c(c1*)*)* cpd27575 MNXM587363 N-Acetyl-2-Arylethylamines N-Acetyl-2-Arylethylamines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CCNC(=O)C cpd27576 MNXM19649 N-Acetyl-Peptides N-Acetyl-Peptides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null N-Acetyl-Peptides cpd27577 MNXM587382 N-Acetyl-beta-D-Hexosaminides N-Acetyl-beta-D-Hexosaminides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[CH]([CH]([CH]1NC(=O)C)O)O cpd27578 MNXM8909 N-Acetylarylalkylamines N-Acetylarylalkylamines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=O)C 18096;12466;21604;7196 C02998 N-Acetylarylalkylamines cpd27579 MNXM63609 N-Acylated-Amino-Acids N-Acylated-Amino-Acids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)N[CH](C(=O)[O-])* 51569;21653;22226 N-Acylated-Amino-Acids cpd27580 MNXM4716 N-Acylethanolamines N-Acylethanolamines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)NCCO 6803725 52640;50870;52579 N-Acylethanolamines cpd27581 MNXM6348 N-Acylphosphatidylethanolamines N-Acylphosphatidylethanolamines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)O[C@@H](COP(=O)(OCCNC(=O)*)[O-])COC(=O)* 5694568 61232;62537 N-Acylphosphatidylethanolamines cpd27582 MNXM97159 N-Alkylglycine N-Alkylglycine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[NH2+]* 66884;66933 N-Alkylglycine cpd27583 MNXM4721 N-benzoyl-D-arginine N-benzoyl-D-arginine C13H18N4O3 278 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](NC(=O)c1ccccc1)CCCNC(=[NH2+])N RSYYQCDERUOEFI-SNVBAGLBSA-N 16820;12489;21679;7250;57908 InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m1/s1 C03001 N-BENZOYL-D-ARGININE cpd27584 MNXM587479 N-benzoyl-D-arginine-1-4-nitroaniline N-benzoyl-D-arginine-1-4-nitroaniline null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27585 MNXM63673 N-bromosuccinimide N-bromosuccinimide C4H4BrNO2 178 ModelSEED 0 1 0 null 0 10000000 10000000 null null null BrN1C(=O)CCC1=O PCLIMKBDDGJMGD-UHFFFAOYSA-N 53174 InChI=1S/C4H4BrNO2/c5-6-3(7)1-2-4(6)8/h1-2H2 N-BROMOSUCCINIMIDE cpd27586 MNXM63698 N-carbamoyl-D-phenylglycine N-carbamoyl-D-phenylglycine C9H9N2O3 194 ModelSEED -1 1 0 null 0 10000000 10000000 null null null NC(=O)N(c1ccccc1)CC(=O)[O-] RKYHFLJACVNDIB-UHFFFAOYSA-M InChI=1S/C9H10N2O3/c10-9(14)11(6-8(12)13)7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,14)(H,12,13)/p-1 CPD-8524 cpd27587 MNXM63701 N-carbamoyl-p-hydroxy-D-phenylglycine N-carbamoyl-p-hydroxy-D-phenylglycine C9H9N2O4 210 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](c1ccc(cc1)O)NC(=O)N GSHIDXLOTQDUAV-SSDOTTSWSA-M InChI=1S/C9H10N2O4/c10-9(15)11-7(8(13)14)5-1-3-6(12)4-2-5/h1-4,7,12H,(H,13,14)(H3,10,11,15)/p-1/t7-/m1/s1 N-CARBAMOYL-P-HYDROXY-D-PHENYLGLYCINE cpd27588 MNXM63702 N-carbamoylcadaverine N-carbamoylcadaverine C6H16N3O 145 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [NH3+]CCCCCNC(=O)N BBIWNJLSQRLGTF-UHFFFAOYSA-O InChI=1S/C6H15N3O/c7-4-2-1-3-5-9-6(8)10/h1-5,7H2,(H3,8,9,10)/p+1 N-CARBAMOYLCADAVERINE cpd27589 MNXM63703 N-carbamoyldiaminopropane N-carbamoyldiaminopropane C4H12N3O 117 ModelSEED 1 1 0 null 0 10000000 10000000 null null null NC(=O)NCCC[NH3+] MXURTTXZWPAHAH-UHFFFAOYSA-O InChI=1S/C4H11N3O/c5-2-1-3-7-4(6)8/h1-3,5H2,(H3,6,7,8)/p+1 N-CARBAMOYLDIAMINOPROPANE cpd27590 MNXM8915 N-carbamoyl glycine N-carbamoyl glycine C3H5N2O3 118 ModelSEED -1 1 0 null 0 10000000 10000000 null null null NC(=O)NCC(=O)[O-] KZVRXPPUJQRGFN-UHFFFAOYSA-M 133351 InChI=1S/C3H6N2O3/c4-3(8)5-1-2(6)7/h1H2,(H,6,7)(H3,4,5,8)/p-1 N-CARBAMOYLGLYCINE cpd27591 MNXM587527 N-Carbamoyl-D-Amino-Acids N-Carbamoyl-D-Amino-Acids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NC(=O)N[C@@H](C(=O)[O-])* cpd27592 MNXM12386 N-Carbamoyl-L-Amino-Acids N-Carbamoyl-L-Amino-Acids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NC(=O)N[C@H](C(=O)[O-])* 21686 C11529 N-Carbamoyl-L-Amino-Acids cpd27593 MNXM64032 N-delta-(phosphonoacetyl)-L-ornithine N-delta-(phosphonoacetyl)-L-ornithine C7H14N2O6P 254 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(CP(=O)(O)[O-])NCCC[CH](C(=O)[O-])[NH3+] FCIHAQFHXJOLIF-UHFFFAOYSA-M InChI=1S/C7H15N2O6P/c8-5(7(11)12)2-1-3-9-6(10)4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H2,13,14,15)/p-1 N-DELTA-PHOSPHONOACETYL-L-ORNITHINE cpd27594 MNXM63756 2-(formyl-hydroxy-amino)acetic acid 2-(formyl-hydroxy-amino)acetic acid C3H4NO4 119 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=CN(CC(=O)[O-])O URJHVPKUWOUENU-UHFFFAOYSA-M 43040 InChI=1S/C3H5NO4/c5-2-4(8)1-3(6)7/h2,8H,1H2,(H,6,7)/p-1 N-FORMYL-N-HYDROXY-AMINOACETATE cpd27595 MNXM1288 N-Formyl-L-kynurenine N-Formyl-L-kynurenine C11H14N2O4 238 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CNc1ccccc1C(=O)C[C@@H](C(=O)[O-])[NH3+] BYHJHXPTQMMKCA-QMMMGPOBSA-N HMDB01200;HMDB60485 33179 18377;12509;5156;30249;12505;13100;17949;21712;6215;55476;58629;60051 InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1 C02700;C15605 Lfmkynr CPD-10488;N-FORMYLKYNURENINE cpd27596 MNXM424 N-Glycans N-Glycans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC(=O)[C@H](CC(=O)N[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O*)N* 6784248;975910 59520 cpd27597 MNXM12396 N-Hydroxy-Arylamines N-Hydroxy-Arylamines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ONc1c(*)c(*)c(c(c1*)*)* 13792;21739 C16685 N-Hydroxy-Arylamines cpd27598 MNXM63858 N-methyl-N-carbamoyl-D-alanine N-methyl-N-carbamoyl-D-alanine C5H9N2O3 146 ModelSEED -1 1 0 null 0 10000000 10000000 null null null NC(=O)N([CH](C(=O)[O-])C)C PSXXKGJXVFZKFB-UHFFFAOYSA-M InChI=1S/C5H10N2O3/c1-3(4(8)9)7(2)5(6)10/h3H,1-2H3,(H2,6,10)(H,8,9)/p-1 N-METHYL-N-CARBAMOYL-D-ALANINE cpd27599 MNXM65174 Methylhydroxylamine Methylhydroxylamine CH5NO 47 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNO GMPKIPWJBDOURN-UHFFFAOYSA-N InChI=1S/CH5NO/c1-3-2/h2H2,1H3 CPD-7648;N-METHYLHYDROXYLAMINE cpd27600 MNXM19711 N-Malonyl-L-Cysteine-S-Conjugate N-Malonyl-L-Cysteine-S-Conjugate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC[C@@H](C(=O)[O-])NC(=O)CC(=O)[O-] N-Malonyl-L-Cysteine-S-Conjugate cpd27601 MNXM587793 N-Methyl-L-Amino-Acids N-Methyl-L-Amino-Acids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([NH2+]C)* cpd27602 MNXM63965 N-prenylagmatine N-prenylagmatine C10H24N4 198 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [NH3+]CCCCNC(=[NH2+])NCC=C(C)C VACJHYSOFQSYAC-UHFFFAOYSA-P InChI=1S/C10H22N4/c1-9(2)5-8-14-10(12)13-7-4-3-6-11/h5H,3-4,6-8,11H2,1-2H3,(H3,12,13,14)/p+2 N-PRENYLAGMATINE cpd27603 MNXM63261 N-(quinolin-8-yl)methanesulfonamide N-(quinolin-8-yl)methanesulfonamide C10H10N2O2S 222 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CS(=O)(=O)Nc1cccc2c1nccc2 AGIBKJXABOWWIT-UHFFFAOYSA-N 45236 InChI=1S/C10H9N2O2S/c1-15(13,14)12-9-6-2-4-8-5-3-7-11-10(8)9/h2-7H,1H3/q-1 N-QUINOLIN-8-YLMETHANESULFONAMI cpd27604 MNXM64008 N-sulfoheparitin N-sulfoheparitin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@H]1NS(=O)(=O)[O-])O)O[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@H]1OS(=O)(=O)[O-])O)O* 28570;21795;7344 cpd27605 MNXM587854 N-Substituted-Amino-Acids N-Substituted-Amino-Acids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]([NH2+]*)* cpd27606 MNXM7575 N-Substituted-Aminoacyl-tRNA N-Substituted-Aminoacyl-tRNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 16956;12437;7339 C03880 N-Substituted-Aminoacyl-tRNA cpd27607 MNXM395 N-acetyl-D-galactosamine N-acetyl-D-galactosamine C8H15NO6 221 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@H]1O)O)NC(=O)C OVRNDRQMDRJTHS-KEWYIRBNSA-N 1605658 28037;21502;546804;7110;28800;21600;7201 InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8?/m1/s1 C01132 acgal N-acetyl-D-galactosamine cpd27608 MNXM143 N-acetyl-D-glucosamine N-acetyl-D-glucosamine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C OVRNDRQMDRJTHS-RTRLPJTCSA-N HMDB00215;HMDB00533;HMDB14288;HMDB62641 1678743;2162231 17411;12455;12563;21517;58134;7123;506227 InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1 C00140 acgam N-acetyl-D-glucosamine cpd27609 MNXM98605 N-acetyl-D-glucosamine-asparagine N-acetyl-D-glucosamine-asparagine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null N-acetyl-D-glucosamine-asparagine cpd27610 MNXM63506 N-acetyl-D-hexosamines N-acetyl-D-hexosamines C8H15NO6 221 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([CH]1O)O)NC(=O)C OVRNDRQMDRJTHS-BKJPEWSUSA-N 21601 InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5?,6?,7?,8?/m1/s1 C03136 N-acetyl-D-hexosamines cpd27611 MNXM96217 N-acetyl-a-D-glucosaminyl-glycoproteins N-acetyl-a-D-glucosaminyl-glycoproteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O N-acetyl-a-D-glucosaminyl-glycoproteins cpd27612 MNXM163853 N-acetyl-a-D-hexosamine-1-phosphates N-acetyl-a-D-hexosamine-1-phosphates C8H14NO9P 301 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[CH]1O[C@H](OP(=O)([O-])[O-])[CH]([CH]([CH]1O)O)NC(=O)C FZLJPEPAYPUMMR-YVKWHVBHSA-L 81474 InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-2/t4-,5?,6?,7?,8-/m1/s1 C18055 N-acetyl-a-D-hexosamine-1-phosphates cpd27613 MNXM19591 N-acetyl-beta-D-hexosamines N-acetyl-beta-D-hexosamines C8H15NO6 221 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O)[CH]([CH]([CH]1O)O)NC(=O)C OVRNDRQMDRJTHS-YVKWHVBHSA-N InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5?,6?,7?,8-/m1/s1 N-acetyl-beta-D-hexosamines cpd27614 MNXM168540 N-formyl-L-methionyl-tRNAfmet N-formyl-L-methionyl-tRNAfmet null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null N-formyl-L-methionyl-tRNAfmet cpd27615 MNXM97453 N-methyl-terminal-PPK N-methyl-terminal-PPK null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]CCCC[C@@H](C(=O)*)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C N-methyl-terminal-PPK cpd27616 MNXM12401 N-methyl-terminal-XPK N-methyl-terminal-XPK null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)*)CCCC[NH3+])[NH2+]C N-methyl-terminal-XPK cpd27617 MNXM19727 N-palmitoylglycoproteins N-palmitoylglycoproteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)*)[NH2+]* N-palmitoylglycoproteins cpd27618 MNXM2267 N-sulfo-D-glucosamine N-sulfo-D-glucosamine C6H12NO8S 259 ModelSEED -1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](O)[C@@H]([C@H]([C@@H]1O)O)NS(=O)(=O)[O-] PRDZVHCOEWJPOB-IVMDWMLBSA-M HMDB01481 16702;12528;7343;57868 InChI=1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/p-1/t2-,3-,4-,5-,6?/m1/s1 C01075 N-sulfo-D-glucosamine cpd27619 MNXM97454 N-terminal-PPK N-terminal-PPK null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]CCCC[C@@H](C(=O)*)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1 N-terminal-PPK cpd27620 MNXM19740 N-terminal-XPK N-terminal-XPK null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)*)CCCC[NH3+])[NH3+] N-terminal-XPK cpd27621 MNXM4236 N1-methyladenine N1-methyladenine C6H8N5 149 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Cn1cnc2c(c1N)ncn2 HPZMWTNATZPBIH-UHFFFAOYSA-N HMDB11599 18083;11265;21802;642 InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,7H2,1H3 C02216 N1-METHYLADENINE cpd27622 MNXM19754 N1-MeAdenine57-MeAdenine58-tRNAs N1-MeAdenine57-MeAdenine58-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O[C@@H]2[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]2O)n2cnc3c2ncn(c3=N)C)[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncn(c2=N)C)[O-] N1-MeAdenine57-MeAdenine58-tRNAs cpd27623 MNXM12410 N1-methylguanine2535-in-23S-rRNA N1-methylguanine2535-in-23S-rRNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)n(c2=O)C)[O-] N1-methylguanine2535-in-23S-rRNA cpd27624 MNXM587943 N2-Methyladenine-containing-rRNAs N2-Methyladenine-containing-rRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(C)nc2N)[O-] cpd27625 MNXM587959 N3-Acetal-deoxystreptamine-antib N3-Acetal-deoxystreptamine-antib null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[CH]1[C@@H](NC(=O)C)C[C@H]([CH]([C@H]1O)O*)[NH3+] cpd27626 MNXM36643 N3-methylcytosine N3-methylcytosine C5H8N3O 125 ModelSEED 1 1 0 null 0 10000000 10000000 null null null Cn1c(N)ccnc1=O VLNNGKYCLXDFNC-UHFFFAOYSA-N InChI=1S/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3,6H,1H3,(H,7,9) N3-METHYLCYTOSINE cpd27627 MNXM146421 GnGn-GP GnGn-GP C54H90N6O38 1430 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)NC(=O)C[CH](C(=O)[O-])[NH3+])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)O)O)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O)O)O)NC(=O)C UPORYLBXQJDYFC-ICWZTDRPSA-M InChI=1S/C54H90N6O38/c1-13(67)56-26-37(79)42(22(10-65)87-47(26)60-25(71)5-17(55)48(84)85)94-51-29(59-16(4)70)38(80)43(23(11-66)92-51)95-52-41(83)44(96-54-46(40(82)33(75)21(9-64)91-54)98-50-28(58-15(3)69)36(78)31(73)19(7-62)89-50)34(76)24(93-52)12-86-53-45(39(81)32(74)20(8-63)90-53)97-49-27(57-14(2)68)35(77)30(72)18(6-61)88-49/h17-24,26-47,49-54,61-66,72-83H,5-12,55H2,1-4H3,(H,56,67)(H,57,68)(H,58,69)(H,59,70)(H,60,71)(H,84,85)/p-1/t17?,18-,19-,20-,21-,22-,23-,24-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39+,40+,41+,42-,43-,44+,45+,46+,47-,49+,50+,51+,52+,53+,54-/m1/s1 2-2-N-linked-Glycan cpd27628 MNXM571178 N(4)-{N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,3)-[N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,6)]-beta-D-mannosyl-(1,4)-N-acetyl-beta-D-glucosaminyl-(1,4)-[alpha-L-fucosyl-(1,3)]-N-acetyl-beta-D-glucosaminyl}asparagine N(4)-{N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,3)-[N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,6)]-beta-D-mannosyl-(1,4)-N-acetyl-beta-D-glucosaminyl-(1,4)-[alpha-L-fucosyl-(1,3)]-N-acetyl-beta-D-glucosaminyl}asparagine C60H100N6O42 1576 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[C@H](C(=O)O*)CC(=O)N[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)O)O)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O)O cpd27629 MNXM587992 N4-{N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,3)-[N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,6)]-beta-D-mannosyl-(1,4)-N-acetyl-beta-D-glucosaminyl-(1,4)-[alpha-L-fucosyl-(1,6)]-N-acetyl-beta-D-glucosaminyl}asparagine N4-{N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,3)-[N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,6)]-beta-D-mannosyl-(1,4)-N-acetyl-beta-D-glucosaminyl-(1,4)-[alpha-L-fucosyl-(1,6)]-N-acetyl-beta-D-glucosaminyl}asparagine C60H100N6O42 1576 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[C@H](C(=O)O*)CC(=O)N[C@@H]1O[C@H](CO[C@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)O)O)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O)O cpd27630 MNXM167869 GnGnX-GP GnGnX-GP C59H98N6O42 1562 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC(=O)[C@H](CC(=O)N[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)O)O)[C@H]([C@@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O)O)N* N4-N-ACETYL-BETA-D-GLUCOSAMINYL-X cpd27631 MNXM96371 N5-ACYL-L-ORNITHINE N5-ACYL-L-ORNITHINE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)NCCC[C@@H](C(=O)[O-])[NH3+] 17339;12649;21843;7393;58111 C02858 N5-ACYL-L-ORNITHINE cpd27632 MNXM7581 N5-ACYL-L-ORNITHINE-ESTER N5-ACYL-L-ORNITHINE-ESTER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC(=O)[C@H](CCCNC(=O)*)[NH3+] 16185;12650;7394;83412 C03625 N5-ACYL-L-ORNITHINE-ESTER cpd27633 MNXM587999 N5-Formyl-THF-Glu N5-Formyl-THF-Glu null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@H](C(=O)[O-])CCC(=O)*)CNc2c1c(=O)[nH]c(n2)N cpd27634 MNXM3515 N6-Alkylaminopurine N6-Alkylaminopurine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *Nc1ncnc2c1[nH]cn2 17524;12667;21880;7413 C02860 N6-Alkylaminopurine cpd27635 MNXM588003 N6-Alkylaminopurine-glucoside N6-Alkylaminopurine-glucoside null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)n1cnc2c1c(N*)ncn2 cpd27636 MNXM588007 N6-O-disulfo-D-glucosamine N6-O-disulfo-D-glucosamine C6H11NO11S2 339 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[CH]1O[C@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@H]1NS(=O)(=O)[O-])O)O InChI=1S/C6H13NO11S2/c8-4-2(1-17-20(14,15)16)18-6(10)3(5(4)9)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/t2-,3-,4-,5-,6?/m1/s1/CRV:19.6,20.6 cpd27637 MNXM19803 N6N6-Dimethyladenine-Containing-rRNAs N6N6-Dimethyladenine-Containing-rRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N(C)C)[O-] N6N6-Dimethyladenine-Containing-rRNAs cpd27638 MNXM137 NAD-P-OR-NOP NAD-P-OR-NOP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)[n+]1cccc(c1)C(=O)N)[O-])[O-] NAD-P-OR-NOP cpd27639 MNXM588017 NAD stem group NAD stem group C15H21N5O13P2 541.304 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27640 MNXM162231 NADH-P-OR-NOP NADH-P-OR-NOP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1C=CCC(=C1)C(=O)N)[O-])[O-] NADH-P-OR-NOP cpd27641 MNXM37655 4-nitro-5-aminoimidazole ribonucleotide 4-nitro-5-aminoimidazole ribonucleotide C7H9N4O9P 326 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc(c1N)N(=O)=O)OP(=O)([O-])[O-] InChI=1S/C7H11N4O9P/c8-4-5(11(14)15)9-1-10(4)6-2(12)3(13)7(19-6)20-21(16,17)18/h1-3,6-7,12-13H,8H2,(H2,16,17,18)/t2-,3+,6-,7-/m1/s1/CRV:11.5 NAIR cpd27642 MNXM588014 NAc-Glc-Man-Man-R NAc-Glc-Man-Man-R null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27643 MNXM588015 NAc-glucosaminyl-b-D-mannosyl-R NAc-glucosaminyl-b-D-mannosyl-R null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O*)[C@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O cpd27644 MNXM19813 NAcMur-4Peptide-NAcGlc-Undecaprenols NAcMur-4Peptide-NAcGlc-Undecaprenols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])C)CCC[C@@H]([NH3+])*)C)C)NC(=O)C NAcMur-4Peptide-NAcGlc-Undecaprenols cpd27645 MNXM163519 NAcMur-Peptide-NAcGlc-Undecaprenols NAcMur-Peptide-NAcGlc-Undecaprenols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCC[C@@H]([NH3+])*)C)C)NC(=O)C NAcMur-Peptide-NAcGlc-Undecaprenols cpd27646 MNXM64289 NbS2 NbS2 NbS2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null S=[Nb]=S InChI=1S/Nb.S2 NBS2 cpd27647 MNXM588046 NDP-26-dideoxy-D-threo-4-hexulose NDP-26-dideoxy-D-threo-4-hexulose null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1[C@H](O)C[C@H](O[C@@H]1C)OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)*)*)[O-])[O-] cpd27648 MNXM588047 NDP-26-dideoxy-L-erythro-4-hexulose NDP-26-dideoxy-L-erythro-4-hexulose null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1[C@H](O)C[C@H](O[C@H]1C)OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)*)*)[O-])[O-] cpd27649 MNXM588048 NDP-4-dehydro-26-dideoxy-D-glucose NDP-4-dehydro-26-dideoxy-D-glucose null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@@H]([C@H]([C@H]1*)O)COP(=O)(OP(=O)(O[C@@H]1CC(=O)C(=O)[C@H](O1)C)[O-])[O-] cpd27650 MNXM588049 NDP-4-dehydro-6-deoxy-D-glucose NDP-4-dehydro-6-deoxy-D-glucose null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1[C@H](O[C@@H](C(=O)[C@@H]1O)C)OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)*)*)[O-])[O-] cpd27651 MNXM588051 NDP-L-digitoxose NDP-L-digitoxose null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@H](O)C[C@H](O[C@H]1C)OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)*)*)[O-])[O-] cpd27652 MNXM8933 NDP-alpha-D-glucoses NDP-alpha-D-glucoses null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)*)*)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O)O 76533 NDP-alpha-D-glucoses cpd27653 MNXM588050 NDP-glucoses NDP-glucoses null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)*)*)[O-])[O-])[CH]([C@H]([CH]1O)O)O cpd27654 MNXM152233 ammonium sulfate ammonium sulfate null 132.134 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]S(=O)(=O)[O-].[NH4+].[NH4+] BFNBIHQBYMNNAN-UHFFFAOYSA-N 62946 InChI=1S/2H3N.H2O4S/c;;1-5(2,3)4/h2*1H3;(H2,1,2,3,4) NH42SO4 cpd27655 MNXM588125 nitrogen dioxide nitrogen dioxide NO2 46 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O=[N+]=O InChI=1S/NO2/c2-1-3/q+1/CRV:1+1 cpd27656 MNXM7593 NMNH NMNH C11H15N2O8P 336 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@H]1[C@@H](O[C@@H]([C@H]1O)COP(=O)([O-])[O-])N1C=CCC(=C1)C(=O)N XQHMUSRSLNRVGA-TURQNECASA-L 74452;90832 InChI=1S/C11H17N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1,3-4,7-9,11,14-15H,2,5H2,(H2,12,16)(H2,17,18,19)/p-2/t7-,8-,9-,11-/m1/s1 C21113 NMNH cpd27657 MNXM588130 NN-DIACETYLCHITOBIOSYLDIPHOSPHODOLICHO NN-DIACETYLCHITOBIOSYLDIPHOSPHODOLICHO C96H158N2O17P2 1674 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OCC[CH](CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C AGKFOAYTTMSUFA-LHBZVBPPSA-L InChI=1S/C96H160N2O17P2/c1-69(2)35-20-36-70(3)37-21-38-71(4)39-22-40-72(5)41-23-42-73(6)43-24-44-74(7)45-25-46-75(8)47-26-48-76(9)49-27-50-77(10)51-28-52-78(11)53-29-54-79(12)55-30-56-80(13)57-31-58-81(14)59-32-60-82(15)61-33-62-83(16)63-34-64-84(17)65-66-110-116(106,107)115-117(108,109)114-96-90(98-86(19)102)93(105)94(88(68-100)112-96)113-95-89(97-85(18)101)92(104)91(103)87(67-99)111-95/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,84,87-96,99-100,103-105H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-68H2,1-19H3,(H,97,101)(H,98,102)(H,106,107)(H,108,109)/p-2/b70-37+,71-39+,72-41-,73-43-,74-45-,75-47-,76-49-,77-51-,78-53-,79-55-,80-57-,81-59-,82-61-,83-63-/t84-,87+,88+,89+,90+,91+,92+,93+,94+,95-,96-/m0/s1 cpd27658 MNXM97452 NN-dimethyl-terminal-PPK NN-dimethyl-terminal-PPK null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]CCCC[C@@H](C(=O)*)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[N+]1(C)C NN-dimethyl-terminal-PPK cpd27659 MNXM588131 NN-dimethyl-terminal-XPK NN-dimethyl-terminal-XPK null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)*)CCCC[NH3+])N(C)C cpd27660 MNXM19912 NN-dimethyl-terminal-YPK NN-dimethyl-terminal-YPK null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null NN-dimethyl-terminal-XPK;NN-dimethyl-terminal-YPK cpd27661 MNXM588132 NNN-trimethyl-terminal-XPK NNN-trimethyl-terminal-XPK null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[C@H]([N+](C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)*)CCCC[NH3+] cpd27662 MNXM97451 NNN-trimethyl-terminal-YPK NNN-trimethyl-terminal-YPK null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null NNN-trimethyl-terminal-XPK;NNN-trimethyl-terminal-YPK cpd27663 MNXM588186 NRPS-PCP-Proteins NRPS-PCP-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27664 MNXM19978 NTPase NTPase null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null NTPase cpd27665 MNXM65010 nt-pentose-ring nt-pentose-ring C5H10O4 134.132 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null NUKED-PENTOSE-RING cpd27666 MNXM556 Naringenin Naringenin C15H12O5 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc(cc1)[CH]1CC(=O)c2c(O1)cc(cc2O)O FTVWIRXFELQLPI-ZDUSSCGKSA-N HMDB02670 17846;14640;25484;25488;44288;7483;50202;58292 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 C00509 NARINGENIN-CMPD cpd27667 MNXM12437 Negatively-super-coiled-DNAs Negatively-super-coiled-DNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Negatively-super-coiled-DNAs cpd27668 MNXM8936 Neoagaro-oligosaccharides Neoagaro-oligosaccharides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@H]3CO[C@@H]2[C@@H]([C@@H](O3)O[C@H]2[C@@H](O)[C@@H](CO)O[C@H]([C@@H]2O)O*)O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H]2CO[C@H]([C@@H]1O)[C@@H]2O)O Neoagaro-oligosaccharides cpd27669 MNXM19899 Nigerans Nigerans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H]([C@@H]2O)O*)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O*)O)O)O 25541;28899;24254;7568 Nigerans cpd27670 MNXM588123 Nitriles Nitriles null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C#N cpd27671 MNXM588124 Nitroalkanes Nitroalkanes null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N(=O)=O cpd27672 MNXM19907 Nitroaromatic-Ox-Compounds Nitroaromatic-Ox-Compounds null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Nitroaromatic-Ox-Compounds cpd27673 MNXM19908 Nitroaromatic-Red-Compounds Nitroaromatic-Red-Compounds null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Nitroaromatic-Red-Compounds cpd27674 MNXM588126 Nitrogen-reductases Nitrogen-reductases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27675 MNXM588133 No-Alkenyl-Thiohydroximate-O-Sulfates No-Alkenyl-Thiohydroximate-O-Sulfates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=[S+])[N-]OS(=O)(=O)[O-] cpd27676 MNXM96280 Non-Galactosylated-Galactose-Acceptors Non-Galactosylated-Galactose-Acceptors null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O Non-Galactosylated-Galactose-Acceptors cpd27677 MNXM96067 Non-Glucosylated-Glucose-Acceptors Non-Glucosylated-Glucose-Acceptors null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O Non-Glucosylated-Glucose-Acceptors cpd27678 MNXM19924 Non-Glucur-Glucuronoside-Acceptors Non-Glucur-Glucuronoside-Acceptors null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null * Non-Glucur-Glucuronoside-Acceptors cpd27679 MNXM19925 Non-Glutamylated-Glutamyl-Acceptors Non-Glutamylated-Glutamyl-Acceptors null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH3+] Non-Glutamylated-Glutamyl-Acceptors cpd27680 MNXM8945 Non-Rhamonsylated-Rhamnosyl-Acceptors Non-Rhamonsylated-Rhamnosyl-Acceptors null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O Non-Rhamonsylated-Rhamnosyl-Acceptors cpd27681 MNXM64889 Non-polar-amino-acids Non-polar-amino-acids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 25588;7619 Non-polar-amino-acids cpd27682 MNXM19931 Nonmethylated-Ribosomal-Protein-L11s Nonmethylated-Ribosomal-Protein-L11s null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Nonmethylated-Ribosomal-Protein-L11s cpd27683 MNXM19934 Norovirus-ORF1 Norovirus-ORF1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Norovirus-ORF1 cpd27684 MNXM19994 Nucleobases-in-DNA Nucleobases-in-DNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null * Nucleobases-in-DNA cpd27685 MNXM588202 Nucleoside-Diphosphates Nucleoside-Diphosphates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[C@H]1[C@H](*)O[C@@H]([C@H]1O)COP(=O)(OP(=O)(O)[O-])[O-] cpd27686 MNXM588203 Nucleoside-Monophosphates Nucleoside-Monophosphates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[C@H]1[C@H](*)O[C@@H]([C@H]1O)COP(=O)([O-])[O-] cpd27687 MNXM588204 Nucleoside-Triphosphates Nucleoside-Triphosphates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[C@H]1[C@H](*)O[C@@H]([C@H]1O)COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-] cpd27688 MNXM96970 Nucleosides Nucleosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)*)* 727746;727782 cpd27689 MNXM39847 Nucleotides Nucleotides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@H]1O[C@H]([C@@H]([C@@H]1O*)*)* 36976;13215;13663;7656 C00215 Nucleotides cpd27690 MNXM12496 O-Acyl-L-Carnitines O-Acyl-L-Carnitines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@H](C[N+](C)(C)C)OC(=O)* 75659;21940 Rtotal2crn;Rtotal3crn;Rtotalcrn O-Acyl-L-Carnitines cpd27691 MNXM65154 O-D-glucosyl-5-hydroxyl-L-lysine-procollagen O-D-glucosyl-5-hydroxyl-L-lysine-procollagen null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null O-D-GLUCOSYL-5-HYDROXYL-L-LYSINE-PROCOLL cpd27692 MNXM588346 O-D-MANNOSYL-PROTEIN O-D-MANNOSYL-PROTEIN null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@@H]([CH](O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)*)C(=O)* cpd27693 MNXM20032 o-formaminoacetophenone o-formaminoacetophenone C9H9NO2 163 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CNc1ccccc1C(=O)C WAEJUYSDAMMJMI-UHFFFAOYSA-N InChI=1S/C9H9NO2/c1-7(12)8-4-2-3-5-9(8)10-6-11/h2-6H,1H3,(H,10,11) O-FORMAMINOACETOPHENONE cpd27694 MNXM9125 O-Glucosylsterols O-Glucosylsterols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](O[CH]2CCC3([CH](C2)CC[CH]2[CH]3CCC3([CH]2CC[CH]3*)C)C)[C@@H]([C@H]([C@@H]1O)O)O O-Glucosylsterols cpd27695 MNXM20041 O-Sialoglycoproteins O-Sialoglycoproteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null O-Sialoglycoproteins cpd27696 MNXM12507 O-ureidohomoserine O-ureidohomoserine C5H11N3O4 177 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NC(=O)NOCC[C@@H](C(=O)[O-])[NH3+] SFYVZOSIAIZWQU-UHFFFAOYSA-N HMDB12271 InChI=1S/C5H11N3O4/c6-3(4(9)10)1-2-12-8-5(7)11/h3H,1-2,6H2,(H,9,10)(H3,7,8,11) O-UREIDOHOMOSERINE cpd27697 MNXM588341 O-acylpseudotropines O-acylpseudotropines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN1[CH]2CC[CH]1C[CH](C2)OC(=O)* cpd27698 MNXM3072 O-acyltropines O-acyltropines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CN1[CH]2CC[CH]1C[CH](C2)OC(=O)* 52656 C02089 O-acyltropines cpd27699 MNXM588361 O-mannopyranosyl-alpha-13-O-mannopyranos O-mannopyranosyl-alpha-13-O-mannopyranos null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@@H](O)[C@H]([C@H]([CH]3O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O)O)O)O)[C@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([CH]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)NC(=O)C GVTULAVYGHUWMR-ICGOHWSHSA-N InChI=1S/C38H65NO31/c1-8(44)39-15-21(50)29(12(5-43)62-33(15)58)68-32-31(70-38-27(56)24(53)18(47)11(4-42)66-38)20(49)13(63-34(32)59)6-61-36-28(57)30(69-37-26(55)23(52)17(46)10(3-41)65-37)19(48)14(67-36)7-60-35-25(54)22(51)16(45)9(2-40)64-35/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17?,18-,19-,20?,21-,22+,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34?,35+,36+,37-,38-/m0/s1 cpd27700 MNXM165036 O-phospho-L-seryl-tRNASecs O-phospho-L-seryl-tRNASecs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null O-phospho-L-seryl-tRNASecs cpd27701 MNXM20038 O-phospho-phospho-alpha-glucans O-phospho-phospho-alpha-glucans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](COP(=O)([O-])[O-])O[C@@H]([C@@H]([C@H]2OP(=O)([O-])[O-])O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O*)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O*)O)O O-phospho-phospho-alpha-glucans cpd27702 MNXM20039 O-phospho-tau-proteins O-phospho-tau-proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C03157 O-phospho-tau-proteins cpd27703 MNXM65411 OH-crotonyl-CoA OH-crotonyl-CoA C25H36N7O18P3S 851 ModelSEED -4 1 0 null 0 10000000 10000000 null null null OC/C=C/C(=O)SCCNC(=O)CCNC(=O)[CH](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O FQFRDDVZPBFYST-ONEGZZNKSA-J InChI=1S/C25H40N7O18P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-54-16(35)4-3-8-33)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)32-13-31-17-21(26)29-12-30-22(17)32/h3-4,12-14,18-20,24,33,36-37H,5-11H2,1-2H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/b4-3+ OH-CROTONYL-COA cpd27704 MNXM96973 OLIGOPEPTIDES OLIGOPEPTIDES null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 1236721;1236722;1236727;983032;983033;983034;983036 25676;7755 C00098 OLIGOPEPTIDES cpd27705 MNXM1682 OLIGOPHOSPHATE OLIGOPHOSPHATE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(OP(=O)(O)[O-])* 16529;14691;7756 C02174 OLIGOPHOSPHATE cpd27706 MNXM588467 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL OLIGOSACCHARIDE-DIPHOSPHODOLICHOL C168H278N2O77P2 3618 ModelSEED -2 1 0 null 0 10000000 10000000 null null null *OP(=O)(OP(=O)(OCC[CH](CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C)[O-])[O-] VOBIUONKNAOEKQ-ZILJAMSISA-K InChI=1S/C168H280N2O77P2/c1-81(2)35-20-36-82(3)37-21-38-83(4)39-22-40-84(5)41-23-42-85(6)43-24-44-86(7)45-25-46-87(8)47-26-48-88(9)49-27-50-89(10)51-28-52-90(11)53-29-54-91(12)55-30-56-92(13)57-31-58-93(14)59-32-60-94(15)61-33-62-95(16)63-34-64-96(17)65-66-220-248(214,215)247-249(216,217)246-156-114(170-98(19)184)128(198)144(110(78-182)232-156)235-155-113(169-97(18)183)127(197)145(109(77-181)231-155)236-163-143(213)149(126(196)112(234-163)79-218-157-140(210)148(239-166-152(134(204)120(190)104(72-176)228-166)243-160-139(209)131(201)117(187)101(69-173)223-160)125(195)111(233-157)80-219-164-150(132(202)118(188)102(70-174)226-164)241-158-137(207)129(199)115(185)99(67-171)221-158)240-167-154(136(206)122(192)105(73-177)229-167)245-168-153(135(205)121(191)106(74-178)230-168)244-162-141(211)146(123(193)107(75-179)225-162)237-161-142(212)147(124(194)108(76-180)224-161)238-165-151(133(203)119(189)103(71-175)227-165)242-159-138(208)130(200)116(186)100(68-172)222-159/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,96,99-168,171-182,185-213H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-80H2,1-19H3,(H,169,183)(H,170,184)(H,214,215)(H,216,217)/p-3/b82-37+,83-39+,84-41-,85-43-,86-45-,87-47-,88-49-,89-51-,90-53-,91-55-,92-57-,93-59-,94-61-,95-63-/t96-,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129-,130-,131-,132-,133-,134-,135-,136-,137-,138+,139-,140-,141-,142+,143-,144+,145+,146-,147-,148-,149-,150-,151+,152-,153-,154-,155-,156?,157-,158+,159+,160+,161+,162+,163-,164-,165+,166+,167+,168+/m0/s1 cpd27707 MNXM12528 OMEGA-ALDEHYDE-FATTY-ACID OMEGA-ALDEHYDE-FATTY-ACID null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C*C(=O)[O-] 76309;76328 OMEGA-ALDEHYDE-FATTY-ACID cpd27708 MNXM588483 OMEGA-HYDROXY-FATTY-ACID OMEGA-HYDROXY-FATTY-ACID null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)*CO cpd27709 MNXM20097 ORNITHINE-LIPIDS ORNITHINE-LIPIDS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[CH](OC(=O)C*)CC(=O)N[C@H](C(=O)[O-])CCC[NH3+] ORNITHINE-LIPIDS cpd27710 MNXM499663 coenzyme F420-2 coenzyme F420-2 C29H32N5O18P 773 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(N[C@H](C(=O)[O-])CCC(=O)[O-])CC[C@@H](C(=O)[O-])NC(=O)[C@@H](OP(=O)(OC[C@H]([C@H]([C@H](Cn1c2cc(O)ccc2cc2c1nc(O)nc2=O)O)O)O)[O-])C XXFFZHQKSZLLIT-NALJQGANSA-J InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,36-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H2,32,33,43,48)/p-4/t12-,16-,17-,19-,20+,23-/m0/s1 cpd27711 MNXM588563 OX-FERREDOXIN OX-FERREDOXIN null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27712 MNXM312 2-keto-4-pentenoate 2-keto-4-pentenoate C5H5O3 114 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C(=O)/C=C/C NOXRYJAWRSNUJD-UHFFFAOYSA-M 11641;18355;19594;37318;37319 InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)/p-1 op4en OXOPENTENOATE cpd27713 MNXM97429 Octanoylated-Gcv-H Octanoylated-Gcv-H null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC(=O)NCCCC[C@@H](C(=O)*)[NH2+]* Octanoylated-Gcv-H cpd27714 MNXM8958 Octanoylated-domains Octanoylated-domains null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC(=O)NCCCC[C@@H](C(=O)*)[NH2+]* Octanoylated-domains cpd27715 MNXM97911 Octapeptides Octapeptides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Octapeptides cpd27716 MNXM588456 Oleoyl-ACPs Oleoyl-ACPs C29H52N2O8PRS 10000000 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null cpd27717 MNXM588457 Oleoyl-groups Oleoyl-groups null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCC/C=C\CCCCCCCC(=O)* cpd27718 MNXM588463 Oligo-ADP-Rib Oligo-ADP-Rib null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27719 MNXM20067 Oligomers-Of-16beta-D-Glucans Oligomers-Of-16beta-D-Glucans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@H]1O[C@@H](OC[C@@H]2O[C@H](*)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O Oligomers-Of-16beta-D-Glucans cpd27720 MNXM20068 Oligomers-Of-Galactosamines Oligomers-Of-Galactosamines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Oligomers-Of-Galactosamines cpd27721 MNXM95484 Oligonucleotides Oligonucleotides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O*)[O-])*)[O-])*)[O-])*.*O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O*)[O-])*)[O-])*)[O-])* 7754 C00929 Oligonucleotides cpd27722 MNXM588468 Oligosaccharide-With-4-deoxy-D-gluc Oligosaccharide-With-4-deoxy-D-gluc null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1OC(=C[C@@H]([C@H]1O)O)C(=O)[O-] cpd27723 MNXM20078 Oligosaccharide-With-Galactoses Oligosaccharide-With-Galactoses null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O*)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O*)O)O Oligosaccharide-With-Galactoses cpd27724 MNXM7066 Oligosaccharides Oligosaccharides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 50699;25679;35319;7758 C00930 Oligosaccharides cpd27725 MNXM588469 Oligosaccharides-4-deoxy-L-erythrohex Oligosaccharides-4-deoxy-L-erythrohex null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[CH]1OC(=C[C@@H]([C@@H]1O)O)C(=O)[O-] cpd27726 MNXM20085 Omega-carboxyacyl-CoAs Omega-carboxyacyl-CoAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)*C(=O)[O-])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O Omega-carboxyacyl-CoAs cpd27727 MNXM588532 Organo-Sulfates Organo-Sulfates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OS(=O)(=O)[O-] cpd27728 MNXM588533 Organyl-acyl-glycero-phosphocholines Organyl-acyl-glycero-phosphocholines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@@H](OC(=O)*)COP(=O)(OCC[N+](C)(C)C)[O-] Organyl-acyl-glycero-phosphocholines cpd27729 MNXM588547 Orthophosphoric-Monoesters Orthophosphoric-Monoesters null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(O*)O cpd27730 MNXM12535 Ox-FAD-Flavoproteins Ox-FAD-Flavoproteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Ox-FAD-Flavoproteins cpd27731 MNXM12536 Ox-FMN-Flavoproteins Ox-FMN-Flavoproteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Ox-FMN-Flavoproteins cpd27732 MNXM2525 Ox-Glutaredoxins Ox-Glutaredoxins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Ox-Glutaredoxins cpd27733 MNXM20130 Ox-Hybrid-Cluster-Proteins Ox-Hybrid-Cluster-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Ox-Hybrid-Cluster-Proteins cpd27734 MNXM588564 Ox-Menaquinone-8-Oxidoreductases Ox-Menaquinone-8-Oxidoreductases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27735 MNXM148 Ox-Thioredoxin Ox-Thioredoxin R 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 2142833 18191;14726;15240;7845 C00343 trdox Ox-Thioredoxin cpd27736 MNXM588566 Ox-Ubiquinone-8-Oxidoreductases Ox-Ubiquinone-8-Oxidoreductases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27737 MNXM588580 Oxidized- Oxidized- null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1nc(=O)c2c(n1)n(*)c1c(n2)cc(c(c1)C)C cpd27738 MNXM20145 Oxidized-2-4Fe-4S-Ferredoxins Oxidized-2-4Fe-4S-Ferredoxins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Oxidized-2-4Fe-4S-Ferredoxins cpd27739 MNXM20146 Oxidized-2Fe-2S-Ferredoxins Oxidized-2Fe-2S-Ferredoxins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Oxidized-2Fe-2S-Ferredoxins cpd27740 MNXM168754 Oxidized-Amicyanins Oxidized-Amicyanins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Oxidized-Amicyanins cpd27741 MNXM8976 Oxidized-Azurins Oxidized-Azurins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 7833 C05357 Oxidized-Azurins cpd27742 MNXM5253 Oxidized-Factor-F420 Oxidized-Factor-F420 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc2c(c1)n(C[C@@H]([C@@H]([C@@H](COP(=O)(O[C@H](C(=O)*)C)[O-])O)O)O)c1c(c2)c(=O)nc(n1)O Oxidized-Factor-F420 cpd27743 MNXM588582 Oxidized-Ferroproteins Oxidized-Ferroproteins R 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27744 MNXM2146 Oxidized-Flavoproteins Oxidized-Flavoproteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C03161 Oxidized-Flavoproteins cpd27745 MNXM7614 Oxidized-NrdH-Proteins Oxidized-NrdH-Proteins R 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Oxidized-NrdH-Proteins cpd27746 MNXM8977 Oxidized-Plastocyanins Oxidized-Plastocyanins R 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C03162 Oxidized-Plastocyanins cpd27747 MNXM4074 Oxidized-Polyvinyl-Alcohol Oxidized-Polyvinyl-Alcohol null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C/C(=C/C(=O)C*)/O 16571;14723;25748;7842 C01166 Oxidized-Polyvinyl-Alcohol cpd27748 MNXM20150 Oxidized-Pseudoazurins Oxidized-Pseudoazurins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Oxidized-Pseudoazurins cpd27749 MNXM12543 Oxidized-Putidaredoxins Oxidized-Putidaredoxins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 17673;14724;7843 C03302 Oxidized-Putidaredoxins cpd27750 MNXM6368 Oxidized-Rubredoxins Oxidized-Rubredoxins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C00435 rbrdxOX Oxidized-Rubredoxins cpd27751 MNXM12551 Oxidized-Rusticyanins Oxidized-Rusticyanins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Oxidized-Rusticyanins cpd27752 MNXM168756 Oxidized-Transferrins Oxidized-Transferrins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Oxidized-Transferrins cpd27753 MNXM1195 Oxidized-adrenal-ferredoxins Oxidized-adrenal-ferredoxins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 16341;14714;7832 C00667 Oxidized-adrenal-ferredoxins cpd27754 MNXM168755 Oxidized-cytochromes Oxidized-cytochromes null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Oxidized-cytochromes cpd27755 MNXM5155 Oxidized-cytochromes-c2 Oxidized-cytochromes-c2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 16448;14241;5029 C00997 Oxidized-cytochromes-c2 cpd27756 MNXM5749 Oxidized-cytochromes-c553 Oxidized-cytochromes-c553 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 15719;14235;5021;15991;14240;14245;5026;16951;14239;5028 C00125;C00923;C01070 ficytC;ficytc;ficytcc;ficytcc553 Oxidized-cytochromes-c553 cpd27757 MNXM588581 Oxidized-ferredoxins Oxidized-ferredoxins R 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27758 MNXM588583 Oxidized-flavodoxins Oxidized-flavodoxins R 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27759 MNXM20149 Oxidized-hemoproteins Oxidized-hemoproteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Oxidized-hemoproteins cpd27760 MNXM12548 Oxidized-hydrogenase-3 Oxidized-hydrogenase-3 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Oxidized-hydrogenase-3 cpd27761 MNXM588584 Oxidized-nitrogen-reductases Oxidized-nitrogen-reductases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27762 MNXM588585 Oxidized-nitrogenase-reductases Oxidized-nitrogenase-reductases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27763 MNXM12553 Oxo-glutarate-dehydro-suc-DH-lipoyl Oxo-glutarate-dehydro-suc-DH-lipoyl C12H19O4RS2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[C@H](C(=O)C*)CCCCNC(=O)CCCC[CH](CCSC(=O)CCC(=O)[O-])S Oxo-glutarate-dehydro-suc-DH-lipoyl cpd27764 MNXM12554 Oxo-glutarate-dehydrogenase-DH-lipoyl Oxo-glutarate-dehydrogenase-DH-lipoyl C8H15ORS2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null SCC[CH](CCCCC(=O)NCCCC[C@@H](C(=O)C*)N*)S Oxo-glutarate-dehydrogenase-DH-lipoyl cpd27765 MNXM12555 Oxo-glutarate-dehydrogenase-lipoyl Oxo-glutarate-dehydrogenase-lipoyl C8H13ORS2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CC(=O)[C@H](CCCCNC(=O)CCCC[C@H]1CCSS1)N* Oxo-glutarate-dehydrogenase-lipoyl cpd27766 MNXM66077 Oxosteroids Oxosteroids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[CH]2[CH]1CC[CH]1[CH]2CC[CH]2[CH]1CCCC2 35789;24979;25804 Oxosteroids cpd27767 MNXM12556 Oxyhemoglobins Oxyhemoglobins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 7861 C05781 Oxyhemoglobins cpd27768 MNXM66203 p-chlorophenylalanine p-chlorophenylalanine C9H10ClNO2 199 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+][CH](C(=O)[O-])Cc1ccc(cc1)Cl NIGWMJHCCYYCSF-UHFFFAOYSA-N 110187 InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13) P-CHLOROPHENYLALANINE cpd27769 MNXM7618 4-nitrophenyl acetate 4-nitrophenyl acetate C8H7NO4 181 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)Oc1ccc(cc1)N(=O)=O YBADLXQNJCMBKR-UHFFFAOYSA-M 40443;78348;82635 InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)/p-1 P-NITROPHENYL-ACETATE cpd27770 MNXM20223 P-Nitrophenyl-5-Nucleotides P-Nitrophenyl-5-Nucleotides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[C@H]1[C@H](*)O[C@@H]([C@H]1O)COP(=O)(Oc1ccc(cc1)N(=O)=O)[O-] P-Nitrophenyl-5-Nucleotides cpd27771 MNXM66268 P1,P4-bis(5'-nucleosyl) tetraphosphate P1,P4-bis(5'-nucleosyl) tetraphosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[CH]1O[CH]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OP(=O)(OP(=O)(OC[C@H]1O[C@H]([CH]([CH]1O)O)*)[O-])[O-])[O-])[O-] P1P4-BIS5-NUCLEOSYL-TETRAPHOSPHATE cpd27772 MNXM20248 P24-Capsid-Proteins P24-Capsid-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null P24-Capsid-Proteins cpd27773 MNXM84014 P4,i P4,i H2O13P4 338 ModelSEED -4 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(OP(=O)(O)[O-])OP(=O)(OP(=O)(O)[O-])[O-] YDHWWBZFRZWVHO-UHFFFAOYSA-I InChI=1S/H6O13P4/c1-14(2,3)11-16(7,8)13-17(9,10)12-15(4,5)6/h(H,7,8)(H,9,10)(H2,1,2,3)(H2,4,5,6)/p-5 P4I cpd27774 MNXM78082 PA-N PA-N null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *c1c(*)c(*)c(c2c1C[CH](O)[CH](O2)c1c(*)c(*)c(c(c1*)*)*)[CH]1c2c(cc(c(c2*)*)*)O[CH]([CH]1O)c1c(*)c(*)c(c(c1*)*)* 26267 PA-N cpd27775 MNXM67598 PAP-malonyl-CoA PAP-malonyl-CoA C34H48N12O27P5S 1250 ModelSEED -7 1 0 null 0 10000000 10000000 null null null O=C(CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)NCCSC(=O)CC(=O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-] RGAKKYPIXZMRGM-UHFFFAOYSA-G InChI=1S/C34H55N12O27P5S/c1-34(2,11-66-77(61,62)73-76(59,60)65-9-18-25(71-75(56,57)58)24(50)32(67-18)46-15-44-23-28(36)40-13-42-30(23)46)26(51)31(52)38-4-3-19(48)37-5-6-79-10-16(47)7-21(49)70-78(63,64)72-33-17(69-74(53,54)55)8-20(68-33)45-14-43-22-27(35)39-12-41-29(22)45/h12-18,20-21,24-26,32-33,47,49-51H,3-11H2,1-2H3,(H,37,48)(H,38,52)(H,59,60)(H,61,62)(H,63,64)(H2,35,39,41)(H2,36,40,42)(H2,53,54,55)(H2,56,57,58)/p-7 PAP-MALONYL-COA cpd27776 MNXM71173 Pd++ Pd++ Pd 10000000 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [Pd+2] MUJIDPITZJWBSW-UHFFFAOYSA-N 49824 InChI=1S/Pd/q+2 PD+2 cpd27777 MNXM588919 PECTATE PECTATE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)*)C(=O)[O-])[C@@H]([C@H]([C@H]1O[C@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@H]1O)O)*)O)O cpd27778 MNXM96383 PENICILLIN PENICILLIN null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C 17334;14742;25869;7961;51356;58108 C00395 pencil PENICILLIN cpd27779 MNXM73258 pentose-ring pentose-ring C5H10O5 150.131 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null PENTOSE-RING cpd27780 MNXM9004 PEPTIDE-FORMYLKYNURENINE PEPTIDE-FORMYLKYNURENINE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CNc1ccccc1C(=O)C[C@@H](C(=O)*)N* C03529 PEPTIDE-FORMYLKYNURENINE cpd27781 MNXM9005 PEPTIDE-TRYPTOPHAN PEPTIDE-TRYPTOPHAN null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)Cc1c[nH]c2c1cccc2 C02732 PEPTIDE-TRYPTOPHAN cpd27782 MNXM90753 PHE-tRNAs PHE-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379760;379767 29184;10687;15183 C01648 trnaphe PHE-tRNAs cpd27783 MNXM3689 phenanthrene-ring phenanthrene-ring C14H10 178.233 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null YNPNZTXNASCQKK-UHFFFAOYSA-N 28851;25951;44893;8051 InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H C11422 CPD-13485;PHENANTHRENE-RING cpd27784 MNXM75004 alpha-oxobenzeneacetaldehyde alpha-oxobenzeneacetaldehyde C8H6O2 134 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=CC(=O)c1ccccc1 OJUGVDODNPJEEC-UHFFFAOYSA-N HMDB61916 88868 InChI=1S/C8H6O2/c9-6-8(10)7-4-2-1-3-5-7/h1-6H PHENYLGLYOXAL cpd27785 MNXM20422 5-phenylhydantoin 5-phenylhydantoin C9H8N2O2 176 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1NC(=O)N[CH]1c1ccccc1 NXQJDVBMMRCKQG-UHFFFAOYSA-N InChI=1S/C9H8N2O2/c12-8-7(10-9(13)11-8)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12,13) PHENYLHYDANTOIN cpd27786 MNXM172439 (4-carboxylatophenyl)hydroxymercurate(1-) hydrogen (4-carboxylatophenyl)hydroxymercurate(1-) hydrogen C7H5HgO3 340 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O[Hg]c1ccc(cc1)C(=O)[O-] InChI=1S/C7H5O2.Hg.H2O/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);;1H2/q;+1;/CRV:1.3;; cpd27787 MNXM9 phosphate-group phosphate-group HO4P 95.979 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null NBIIXXVUZAFLBC-UHFFFAOYSA-L HMDB00973;HMDB01429;HMDB05947;HMDB02105;HMDB02142 109277;113548;113550;113551;29372;5228339;8851226;8851513 18367;14791;45024;7793;26020;26078;35780;39745;29137;39739;43474;29139;43470 InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2 C00009 pi CPD-16459;PHOSPHATE-GROUP;Pi cpd27788 MNXM600107 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)O[C@@H](COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])[O-])COC(=O)* cpd27789 MNXM96952 PHOSPHATIDYLCHOLINE PHOSPHATIDYLCHOLINE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 1524075;382539;426925;429785;429802 61995 C00157 pchol_cho PHOSPHATIDYLCHOLINE cpd27790 MNXM20438 phosphatidylethanolamine-KDO2-lipidA phosphatidylethanolamine-KDO2-lipidA C86H154N3O40P3 1967 ModelSEED -6 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)O)O)CO[C@@H]1O[C@H](CO[C@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@H]([C@H](O3)[C@H](OP(=O)(OCC[NH3+])[O-])CO)O)C(=O)[O-])[C@H]([C@H](O2)[C@@H](CO)O)O)C(=O)[O-])[C@H]([C@@H]([C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O KRXYYUZJVIKNHD-FSGBJRFRSA-H 87107;87415 InChI=1S/C86H160N3O40P3/c1-5-9-13-17-21-25-29-33-37-41-57(92)47-67(98)88-71-79(122-69(100)49-59(94)43-39-35-31-27-23-19-15-11-7-3)75(104)65(120-82(71)129-131(112,113)114)55-117-81-72(89-68(99)48-58(93)42-38-34-30-26-22-18-14-10-6-2)80(123-70(101)50-60(95)44-40-36-32-28-24-20-16-12-8-4)78(128-130(109,110)111)66(121-81)56-118-85(83(105)106)52-63(74(103)76(125-85)62(97)53-90)124-86(84(107)108)51-61(96)73(102)77(126-86)64(54-91)127-132(115,116)119-46-45-87/h57-66,71-82,90-97,102-104H,5-56,87H2,1-4H3,(H,88,98)(H,89,99)(H,105,106)(H,107,108)(H,115,116)(H2,109,110,111)(H2,112,113,114)/p-6/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,85-,86-/m1/s1 C21174 cpd27791 MNXM669703 PHOSPHATIDYLINOSITOL-345-TRIPHOSPHATE PHOSPHATIDYLINOSITOL-345-TRIPHOSPHATE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)O[C@@H](COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)([O-])[O-])[C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])[O-])COC(=O)* cpd27792 MNXM373 4'-phosphopantetheine group 4'-phosphopantetheine group C11H21N2O7PS 356.33 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null JDMUPRLRUUMCTL-VIFPVBQESA-L HMDB01416 196767;6809358;8939005 16858;11916;14735;14736;14738;14825;25844;29890;7914;4222;45012;47942;61723 InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/p-2/t9-/m0/s1 C01134 pan4p PANTETHEINE-P;PHOSPHOPANTOTHEINE-GROUP cpd27793 MNXM9027 PHOSPHORHODOPSIN PHOSPHORHODOPSIN null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C02456 PHOSPHORHODOPSIN cpd27794 MNXM3337 phytosphingosine-1-P phytosphingosine-1-P C18H39NO6P 397 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC[C@H]([C@H]([C@H](COP(=O)([O-])[O-])[NH3+])O)O AYGOSKULTISFCW-KSZLIROESA-M HMDB12280 46970;64795 InChI=1S/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)/p-1/t16-,17+,18-/m0/s1 psph1p PHTYOSPHINGOSINE-1-P cpd27795 MNXM162421 PLASMENYLCHOLINE PLASMENYLCHOLINE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null */C=C/OC[C@@H](OC(=O)*)COP(=O)(OCC[N+](C)(C)C)[O-] 17810;11233;14843;18999;19001;52586;58281;8257 C00958 PLASMENYLCHOLINE cpd27796 MNXM6387 PLASTOQUINOL-1 PLASTOQUINOL-1 C53H82O2 750 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/Cc1cc(O)c(c(c1O)C)C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C IJBLJLREWPLEPB-IQSNHBBHSA-N 28026;26160;8260 InChI=1S/C53H82O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39,54-55H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ C16695 CPD-12829;Plastoquinols cpd27797 MNXM2151 PLASTOQUINONE PLASTOQUINONE C53H80O2 748 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC1=CC(=O)C(=C(C1=O)C)C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C FKUYMLZIRPABFK-IQSNHBBHSA-N HMDB30130 28377;26162;8263 InChI=1S/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ C10385 PLASTOQUINONE;PLASTOQUINONE-9 cpd27798 MNXM66236 p-nitrophenyl propionate p-nitrophenyl propionate C9H9NO4 195 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC(=O)Oc1ccc(cc1)N(=O)=O InChI=1S/C9H9NO4/c1-2-9(11)14-8-5-3-7(4-6-8)10(12)13/h3-6H,2H2,1H3/CRV:10.5 PNP-PROPIONATE cpd27799 MNXM680702 POLY-CIS-POLYPRENYL-DIPHOSPHATE POLY-CIS-POLYPRENYL-DIPHOSPHATE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C/C(=C\CC/C(=C\COP(=O)(OP(=O)(O)[O-])[O-])/C)/C cpd27800 MNXM55198 POLY-GLUCOSYLATED-GLYCOGENINS POLY-GLUCOSYLATED-GLYCOGENINS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)Cc1ccc(cc1)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O* POLY-GLUCOSYLATED-GLYCOGENINS cpd27801 MNXM21044 POLY-HYDROXYLATED-TETRAKETIDE-PYRONE POLY-HYDROXYLATED-TETRAKETIDE-PYRONE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[CH](Cc1cc(O)cc(=O)o1)O POLY-HYDROXYLATED-TETRAKETIDE-PYRONE cpd27802 MNXM21046 POLY-OH-DEC-N POLY-OH-DEC-N null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null POLY-OH-DEC-N cpd27803 MNXM2713 POLYPEPTIDE POLYPEPTIDE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 15841;14860;8314 C00403 POLYPEPTIDE cpd27804 MNXM77754 RPP RPP C9H16O7P2 300 ModelSEED -2 1 0 null 0 10000000 10000000 null null null CC(=CCC/C=C/COP(=O)(OP(=O)(O)[O-])[O-])C YJTQQQQPZUKKGG-GQCTYLIASA-K InChI=1S/C9H18O7P2/c1-9(2)7-5-3-4-6-8-15-18(13,14)16-17(10,11)12/h4,6-7H,3,5,8H2,1-2H3,(H,13,14)(H2,10,11,12)/p-3/b6-4+ POLYPRENYL-PPI cpd27805 MNXM3341 POLYVINYL-ALCOHOL POLYVINYL-ALCOHOL null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[CH](C[CH](C*)O)O 17246;14866;26209;8328 C00980 POLYVINYL-ALCOHOL cpd27806 MNXM77857 porphyrin-ring porphyrin-ring C20H12N4 308.342 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null PORPHYRIN-RING cpd27807 MNXM3342 pristanate pristanate C19H37O2 298 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C[CH](CCC[CH](C(=O)[O-])C)CCC[CH](CCCC(C)C)C PAHGJZDQXIOYTH-UHFFFAOYSA-M HMDB00795 6811612 51340;77268 InChI=1S/C19H38O2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(20)21/h15-18H,6-14H2,1-5H3,(H,20,21)/p-1 PRISTANATE cpd27808 MNXM680786 PRO-tRNAs PRO-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27809 MNXM12753 PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CC[C@H](O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)C[NH3+] PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE cpd27810 MNXM5281 PROCOLLAGEN-5-HYDROXY-L-LYSINE PROCOLLAGEN-5-HYDROXY-L-LYSINE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+]C[C@@H](CC[C@@H](C(=O)*)[NH2+]*)O 51807;14890;8441;58867 C01211 pcollg5hlys PROCOLLAGEN-5-HYDROXY-L-LYSINE cpd27811 MNXM680790 PROCOLLAGEN-L-LYSINE PROCOLLAGEN-L-LYSINE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CCCC[NH3+] cpd27812 MNXM12762 propanamide propanamide C3H7NO 73 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC(=O)N QLNJFJADRCOGBJ-UHFFFAOYSA-N 45422 InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5) PROPIONAMIDE cpd27813 MNXM78223 propionic anhydride propionic anhydride C6H10O3 130 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC(=O)OC(=O)CC WYVAMUWZEOHJOQ-UHFFFAOYSA-N InChI=1S/C6H10O3/c1-3-5(7)9-6(8)4-2/h3-4H2,1-2H3 PROPIONIC-ANHYDRIDE cpd27814 MNXM680837 PROT-CYS PROT-CYS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CS cpd27815 MNXM9053 PROTEIN-C-TERMINAL-S-ETC-CYSTEINE PROTEIN-C-TERMINAL-S-ETC-CYSTEINE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)[O-])CSC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C PROTEIN-C-TERMINAL-S-ETC-CYSTEINE cpd27816 MNXM5285 PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[C@H](C(=O)OC)CSC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C 17171;14939;8528 C04506 PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE cpd27817 MNXM21317 PROTEIN-L-BETA-ISOASPARTATES PROTEIN-L-BETA-ISOASPARTATES null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][CH](C(=O)[O-])CC(=O)* PROTEIN-L-BETA-ISOASPARTATES cpd27818 MNXM21318 PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[CH](C(=O)OC)CC(=O)* PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS cpd27819 MNXM4791 PROTEIN-L-CITRULLINE PROTEIN-L-CITRULLINE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CCCNC(=O)N 1183191 C03022 PROTEIN-L-CITRULLINE cpd27820 MNXM7712 PROTEIN-LIPOYLLYSINE PROTEIN-LIPOYLLYSINE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CCCCNC(=O)CCCC[C@H]1CCSS1 PROTEIN-LIPOYLLYSINE cpd27821 MNXM6407 PROTEIN-N-UBIQUITYL-LYSINE PROTEIN-N-UBIQUITYL-LYSINE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+]CC(=O)NCCCC[C@@H](C(=O)*)[NH2+]* 134522 C03635 PROTEIN-N-UBIQUITYL-LYSINE cpd27822 MNXM79654 pteridine-ring pteridine-ring C6H4N4 132.124 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPNGPNLZQNNVQM-UHFFFAOYSA-N 27601;26372;8626 InChI=1S/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H C07581 CPD-15307;PTERIDINE-RING cpd27823 MNXM2342 purine-ring purine-ring C5H4N4 120.113 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null KDCGOANMDULRCW-UHFFFAOYSA-N HMDB01366 17258;14968;8639;35584;35586;35588;35589 InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) C15587 purine PURINE;PURINE-RING cpd27824 MNXM96121 PYL-tRNA PYL-tRNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 15185 C16139 PYL-tRNA cpd27825 MNXM12819 pyrazolidine pyrazolidine C3H8N2 72 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C1CNNC1 USPWKWBDZOARPV-UHFFFAOYSA-N 33138 InChI=1S/C3H8N2/c1-2-4-5-3-1/h4-5H,1-3H2 PYRAZOLIDINE cpd27826 MNXM1292 pyridine-ring pyridine-ring C5H5N 79.101 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null JUJWROOIHBZHMG-UHFFFAOYSA-N HMDB00926 175973 16227;14974;26415;8662 InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H C00747 PYRIDINE;PYRIDINE-RING cpd27827 MNXM4796 pyrimidine-ring pyrimidine-ring C4H4N2 80.089 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccncn1 CZPWVGJYEJSRLH-UHFFFAOYSA-N HMDB03361 16898;14982;44847;8675 InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H C00396 PYRIMIDINE-RING cpd27828 MNXM11 pyrophosphate-group pyrophosphate-group HO7P2 174.951 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null XPPKVPWEQAFLFU-UHFFFAOYSA-K HMDB00250 111294;1132084;113541;113542;159450;2046049;389593;6806656;8878981;8938078 18361;13420;42009;29888;45067;8683;33017;33019;45212;33018;45208 InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-3 C00013 ppi PPI;PYROPHOSPHATE-GROUP cpd27829 MNXM80032 pyrrolidine pyrrolidine C4H10N 71 ModelSEED 1 1 0 null 0 10000000 10000000 null null null C1CCC[NH2+]1 RWRDLPDLKQPQOW-UHFFFAOYSA-O HMDB31641 33135;52145 InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/p+1 PYRROLIDINE cpd27830 MNXM5881 Palmitoleoyl-ACPs Palmitoleoyl-ACPs C27H50N2O8PRS 10000000 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null Palmitoleoyl-ACPs cpd27831 MNXM588668 Palmitoyl-Myelin-proteolipids Palmitoyl-Myelin-proteolipids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27832 MNXM20289 Palmitoyl-proteins Palmitoyl-proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Palmitoyl-proteins cpd27833 MNXM12589 PchE PchE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null PchE cpd27834 MNXM8992 PchF PchF null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null PchF cpd27835 MNXM725889 Pectin Pectin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](C(=O)OC)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](C(=O)OC)[C@@H]([C@@H]([C@H]1O)O)* cpd27836 MNXM588968 Peptide-3-hydroxy-L-Aspartates Peptide-3-hydroxy-L-Aspartates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@@H]([CH](C(=O)[O-])O)C(=O)* cpd27837 MNXM19734 Peptide-C-terminal-Glycines Peptide-C-terminal-Glycines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[NH2+]* Peptide-C-terminal-Glycines cpd27838 MNXM588970 Peptide-Group Peptide-Group null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27839 MNXM588971 Peptides Peptides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null * cpd27840 MNXM20364 Peptides-with-Leader-Sequence Peptides-with-Leader-Sequence null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Peptides-with-Leader-Sequence cpd27841 MNXM20365 Peptides-with-pro-in-3rd-position Peptides-with-pro-in-3rd-position null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Peptides-with-pro-in-3rd-position cpd27842 MNXM588973 Peptidoglycan-With-Cleaved-Nac Peptidoglycan-With-Cleaved-Nac null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CC/C=C(/COP(=O)(OP(=O)(O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)*)CCC(=O)[O-])C)C)O)[O-])[O-])\C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C cpd27843 MNXM20367 Peptidoglycans Peptidoglycans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])C)C)CCC[CH]([NH3+])*)C)C)NC(=O)C 8005 C00889 Peptidoglycans cpd27844 MNXM20386 Peptidyl-AminoAcyl-tRNAs Peptidyl-AminoAcyl-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Peptidyl-AminoAcyl-tRNAs cpd27845 MNXM20392 Peptidyl-tRNAs Peptidyl-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Peptidyl-tRNAs cpd27846 MNXM1695 Perillyl-Alcohols Perillyl-Alcohols C10H16O 152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC1=CC[CH](CC1)C(=C)C NDTYTMIUWGWIMO-SNVBAGLBSA-N HMDB03634 10782;15420;14772;18496;8022 InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1 C02452 perillyl CPD-261;Perillyl-Alcohols cpd27847 MNXM7635 Persulfurated-L-cysteine-desulfurases Persulfurated-L-cysteine-desulfurases RS 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Persulfurated-L-cysteine-desulfurases cpd27848 MNXM12622 Perthiols Perthiols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SS Perthiols cpd27849 MNXM12623 Petrosel-2-enoyl-ACPs Petrosel-2-enoyl-ACPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Petrosel-2-enoyl-ACPs cpd27850 MNXM12624 Petroselinoyl-ACPs Petroselinoyl-ACPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Petroselinoyl-ACPs cpd27851 MNXM20414 Phenolic-Donors Phenolic-Donors null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *c1ccc(cc1)O Phenolic-Donors cpd27852 MNXM20417 Phenoxyl-rad-of-phenolic-donors Phenoxyl-rad-of-phenolic-donors null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *c1ccc(cc1)[O] Phenoxyl-rad-of-phenolic-donors cpd27853 MNXM589137 Phenyl-Acetates Phenyl-Acetates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC(=O)C cpd27854 MNXM20434 Phos-G-protein-coupled-receptors Phos-G-protein-coupled-receptors null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Phos-G-protein-coupled-receptors cpd27855 MNXM12642 Phosphatase-2A-leucine Phosphatase-2A-leucine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(C[C@@H](C(=O)[O-])[NH2+]*)C Phosphatase-2A-leucine cpd27856 MNXM12643 Phosphatase-2A-leucine-methyl-ester Phosphatase-2A-leucine-methyl-ester null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[C@H](C(=O)OC)CC(C)C Phosphatase-2A-leucine-methyl-ester cpd27857 MNXM20444 Phospho-3-Methyl-2-Oxobut-Dehydrogenases Phospho-3-Methyl-2-Oxobut-Dehydrogenases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Phospho-3-Methyl-2-Oxobut-Dehydrogenases cpd27858 MNXM20458 Phospho-DNA-directed-RNA-polymerases Phospho-DNA-directed-RNA-polymerases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C04395 Phospho-DNA-directed-RNA-polymerases cpd27859 MNXM680528 Phospho-ERK Phospho-ERK null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27860 MNXM680534 Phospho-MEK Phospho-MEK null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27861 MNXM20474 Phospho-Microsomal-membrane-proteins Phospho-Microsomal-membrane-proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Phospho-Microsomal-membrane-proteins cpd27862 MNXM20448 Phospho-alpha-glucans Phospho-alpha-glucans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](COP(=O)([O-])[O-])O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O*)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O*)O)O 14808 Phospho-alpha-glucans cpd27863 MNXM20524 Phospholipid-Cyclopropane-Fatty-Acids Phospholipid-Cyclopropane-Fatty-Acids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(OC[C@H](OC(=O)CCCCCCC[CH]1C[CH]1*)COC(=O)*)[O-] Phospholipid-Cyclopropane-Fatty-Acids cpd27864 MNXM12666 Phospholipid-Olefinic-Fatty-Acids Phospholipid-Olefinic-Fatty-Acids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null */C=C\CCCCCCCC(=O)O[C@@H](COP(=O)(O*)[O-])COC(=O)* Phospholipid-Olefinic-Fatty-Acids cpd27865 MNXM1586 Phospholipids Phospholipids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(OC[CH](OC(=O)*)COC(=O)*)[O-] 171142;216770 cpd27866 MNXM75150 Phosphomannans Phosphomannans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@H](OP(=O)(O*)[O-])[C@H]([C@H]([C@@H]2O)O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O)O 16178;11118;11119;18841;297 C02347 Phosphomannans cpd27867 MNXM5276 Phosphorylase-a Phosphorylase-a null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C02307 Phosphorylase-a cpd27868 MNXM4083 Phosphorylase-b Phosphorylase-b null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C02308 Phosphorylase-b cpd27869 MNXM20930 Phosphorylated-Caldesmon-Proteins Phosphorylated-Caldesmon-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C01022 Phosphorylated-Caldesmon-Proteins cpd27870 MNXM20931 Phosphorylated-IkB-proteins Phosphorylated-IkB-proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Phosphorylated-IkB-proteins cpd27871 MNXM12685 Phosphorylated-pyruvate-dehydrogenases Phosphorylated-pyruvate-dehydrogenases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Phosphorylated-pyruvate-dehydrogenases cpd27872 MNXM20932 Phosphorylated-receptor-proteins Phosphorylated-receptor-proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Phosphorylated-receptor-proteins cpd27873 MNXM20933 Phosphorylated-tyrosine-3-monooxygenases Phosphorylated-tyrosine-3-monooxygenases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Phosphorylated-tyrosine-3-monooxygenases cpd27874 MNXM12505 Phosphoserines Phosphoserines C3H6NO6P 185 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](COP(=O)([O-])[O-])[NH3+] BZQFBWGGLXLEPQ-UHFFFAOYSA-L HMDB01721 37712;13037;26084;67032 InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2 Phosphoserines cpd27875 MNXM20934 Phosphotropomyocins Phosphotropomyocins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Phosphotropomyocins cpd27876 MNXM680584 Phytoceramides Phytoceramides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC[C@H]([C@H]([C@@H](NC(=O)*)CO)O)O cpd27877 MNXM20949 Picornavirus-Polyprotein-Fragments Picornavirus-Polyprotein-Fragments null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Picornavirus-Polyprotein-Fragments cpd27878 MNXM20960 Plant-Ceramide-Phosphate Plant-Ceramide-Phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCC[C@H]([C@@H](NC(=O)*)COP(=O)([O-])[O-])O Plant-Ceramide-Phosphate cpd27879 MNXM680676 Plant-Ceramides-I Plant-Ceramides-I null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCC[C@H]([C@@H](NC(=O)*)CO)O cpd27880 MNXM680677 Plant-Ceramides-II Plant-Ceramides-II null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCCC[C@H]([C@@H](NC(=O)*)CO)O cpd27881 MNXM680678 Plant-Ceramides-III Plant-Ceramides-III null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCCCCCC[C@H]([C@H]([C@@H](NC(=O)*)CO)O)O cpd27882 MNXM680679 Plant-Ceramides-IV Plant-Ceramides-IV null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCCCCCC=CCCC[C@H]([C@H]([C@@H](NC(=O)*)CO)O)O cpd27883 MNXM9031 Plasmins Plasmins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Plasmins cpd27884 MNXM9034 Plastocyanin-Reduced Plastocyanin-Reduced R 10000000 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null C03025 Plastocyanin-Reduced cpd27885 MNXM77169 Polar-amino-acids Polar-amino-acids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 26167;8283;62031 Polar-amino-acids cpd27886 MNXM21019 Poliovirus-Polyprotein-Fragments Poliovirus-Polyprotein-Fragments null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Poliovirus-Polyprotein-Fragments cpd27887 MNXM36542 Poly-3-hydroxyoctanoate Poly-3-hydroxyoctanoate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Poly-3-hydroxyoctanoate cpd27888 MNXM96286 Poly-6-Phosphogluco-Maltodextrins Poly-6-Phosphogluco-Maltodextrins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO*)O[CH]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO*)[C@H]([C@@H]([C@H]1O)O)*)O)O Poly-6-Phosphogluco-Maltodextrins cpd27889 MNXM97436 Poly-A-Tails Poly-A-Tails null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Poly-A-Tails cpd27890 MNXM680701 Poly-ADP-Riboses Poly-ADP-Riboses C30H40N10O27P4 1100 ModelSEED -4 1 0 null 0 10000000 10000000 null null null *O[C@@H]1[C@@H](COP(=O)(OP(=O)(OC[C@H]2O[CH]([C@@H]([C@@H]2O)O)O[C@@H]2[C@@H](COP(=O)(OP(=O)(OC[C@H]3O[CH]([C@@H]([C@@H]3O)O)O)[O-])[O-])O[C@H]([C@@H]2O)n2cnc3c2ncnc3N)[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N cpd27891 MNXM680703 Poly-Gamma-D-Glutamate Poly-Gamma-D-Glutamate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(N[C@@H](C(=O)[O-])CCC(=O)N[C@@H](C(=O)[O-])CCC(=O)*)CC[C@H](C(=O)[O-])NC(=O)CC[C@H](C(=O)[O-])* cpd27892 MNXM149162 Poly-Gamma-Glutamylcysteine-Glycines Poly-Gamma-Glutamylcysteine-Glycines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 60836 Poly-Gamma-Glutamylcysteine-Glycines cpd27893 MNXM77380 Poly-Hydroxybutyrate Poly-Hydroxybutyrate C4H8O2 88 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@H](OC(=O)C[C@H](OC(=O)C[C@H](O*)C)C)C 53388 Poly-Hydroxybutyrate cpd27894 MNXM77597 Polyamines Polyamines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 51349;26176;8301;88061 C06702 Polyamines cpd27895 MNXM21053 Polyisoprenyl-Diphosphates Polyisoprenyl-Diphosphates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(OP(=O)(O)[O-])OC/C=C(/C*)\C Polyisoprenyl-Diphosphates cpd27896 MNXM3339 Polyketide-ACP-Proteins Polyketide-ACP-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Polyketide-ACP-Proteins cpd27897 MNXM77704 Polymannuronates Polymannuronates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[CH]1O[CH](C(=O)[O-])[CH]([CH]([CH]1O)O[CH]1O[CH](C(=O)[O-])[CH]([CH]([CH]1O)O[CH]1O[CH](C(=O)[O-])[CH]([CH]([CH]1O)O)O*)O)O 27763;26190;8308 Polymannuronates cpd27898 MNXM95609 Polynucleotide-Holder Polynucleotide-Holder null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Polynucleotide-Holder cpd27899 MNXM21058 Polyphosphates Polyphosphates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(OP(=O)(OP(=O)(O)[O-])[O-])* 26197 cpd27900 MNXM77759 Polysaccharides Polysaccharides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null * 18154;14864;26205;8322 C00420 Polysaccharides cpd27901 MNXM680725 Polysaccharides-mannuronate-residues Polysaccharides-mannuronate-residues null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[CH]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@@H]1O)O)O cpd27902 MNXM680726 Polysaccharides-with-L-guluronates Polysaccharides-with-L-guluronates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[CH]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1O)O)O cpd27903 MNXM680730 Polysulfides Polysulfides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27904 MNXM21076 Porphyran-With-Anhydrogalactose-Residues Porphyran-With-Anhydrogalactose-Residues null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC[C@H]1O[C@@H](O[C@@H]2[C@@H]3CO[C@H]2[C@@H]([C@@H](O3)O[C@H]2[C@@H](O)[C@@H](CO)O[C@H]([C@@H]2O)O[C@@H]2[C@@H]3CO[C@H]2[C@@H]([C@@H](O3)O*)O)O)[C@@H]([C@H]([C@H]1O)O*)O Porphyran-With-Anhydrogalactose-Residues cpd27905 MNXM12723 Porphyrans Porphyrans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC[C@H]1O[C@@H](O[C@@H]2[C@H](COS(=O)(=O)[O-])O[C@H]([C@H]([C@@H]2O)O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@H]([C@@H]2O)O[C@@H]2[C@H]3CO[C@@H]2[C@@H]([C@@H](O3)O*)O)[C@@H]([C@H]([C@H]1O)O*)O C00775 Porphyrans cpd27906 MNXM21088 PqqA-Cleaved-C-terminus PqqA-Cleaved-C-terminus null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null PqqA-Cleaved-C-terminus cpd27907 MNXM21089 PqqA-Cleaved-N-terminus PqqA-Cleaved-N-terminus null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null PqqA-Cleaved-N-terminus cpd27908 MNXM21090 PqqA-Proteins PqqA-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null PqqA-Proteins cpd27909 MNXM12727 PqqA-Proteins-with-linked-Glu-Tyr PqqA-Proteins-with-linked-Glu-Tyr null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null PqqA-Proteins-with-linked-Glu-Tyr cpd27910 MNXM21099 Pre-crRNAs Pre-crRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Pre-crRNAs cpd27911 MNXM9039 Pre-tRNA-3-prime-half-molecules Pre-tRNA-3-prime-half-molecules null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Pre-tRNA-3-prime-half-molecules cpd27912 MNXM12732 Pre-tRNA-5-prime-half-molecules Pre-tRNA-5-prime-half-molecules null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Pre-tRNA-5-prime-half-molecules cpd27913 MNXM21136 Precursor-of-hydrogenase-3 Precursor-of-hydrogenase-3 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Precursor-of-hydrogenase-3 cpd27914 MNXM680779 Primary-Alcohols Primary-Alcohols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CO cpd27915 MNXM680780 Primary-Amines Primary-Amines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH3+] cpd27916 MNXM21183 Pro-tRNA-2-O-MeCytidine4 Pro-tRNA-2-O-MeCytidine4 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Pro-tRNA-2-O-MeCytidine4 cpd27917 MNXM21184 Pro-tRNA-Cytidine4 Pro-tRNA-Cytidine4 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Pro-tRNA-Cytidine4 cpd27918 MNXM21204 Processed-Mitochondrial-Proteins Processed-Mitochondrial-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Processed-Mitochondrial-Proteins cpd27919 MNXM78109 Procollagenases Procollagenases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Procollagenases cpd27920 MNXM21205 Procollagens Procollagens null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Procollagens cpd27921 MNXM12757 Prolipoproteins Prolipoproteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Prolipoproteins cpd27922 MNXM21221 Prolyltripeptides Prolyltripeptides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Prolyltripeptides cpd27923 MNXM21243 Propionyl-CoA-CO2-ligases Propionyl-CoA-CO2-ligases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C04727 Propionyl-CoA-CO2-ligases cpd27924 MNXM680836 Prot-Alanines Prot-Alanines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)C cpd27925 MNXM21259 Prot-Glycinamides Prot-Glycinamides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[C@H]([NH2+]*)C(=O)NCC(=O)N Prot-Glycinamides cpd27926 MNXM680840 Protein-3-phospho-L-histidines Protein-3-phospho-L-histidines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[CH](C(=O)*)Cc1cncn1P(=O)([O-])[O-] cpd27927 MNXM680844 Protein-Amino-Acids Protein-Amino-Acids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][CH](C(=O)*)* cpd27928 MNXM12779 Protein-C Protein-C null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 82131 C18997 Protein-C cpd27929 MNXM680847 Protein-D-serines Protein-D-serines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[C@@H](C(=O)*)CO cpd27930 MNXM680848 Protein-Disulfides Protein-Disulfides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null **1SS*(*1)* cpd27931 MNXM680849 Protein-Dithiols Protein-Dithiols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null **(**(S)*)S cpd27932 MNXM680851 Protein-Glutamates Protein-Glutamates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][CH](C(=O)*)CCC(=O)[O-] cpd27933 MNXM680852 Protein-Glycines Protein-Glycines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+]CC(=O)* cpd27934 MNXM680853 Protein-Histidines Protein-Histidines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)Cc1c[nH]cn1 cpd27935 MNXM680854 Protein-L-Arginines Protein-L-Arginines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CCCNC(=[NH2+])N cpd27936 MNXM680855 Protein-L-Asparagine Protein-L-Asparagine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[CH](C(=O)*)CC(=O)N cpd27937 MNXM12780 Protein-L-Aspartates Protein-L-Aspartates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CC(=O)[O-] Protein-L-Aspartates cpd27938 MNXM680860 Protein-L-Methionine-S-Oxides Protein-L-Methionine-S-Oxides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CCS(=O)C cpd27939 MNXM680857 Protein-L-glutamine Protein-L-glutamine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CCC(=O)N cpd27940 MNXM680858 Protein-L-lysine Protein-L-lysine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CCCC[NH3+] cpd27941 MNXM1928 Protein-L-methionine Protein-L-methionine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSCC[C@@H](C(=O)*)[NH2+]* 16044;14937;29983;43924;8535;57616 Protein-L-methionine cpd27942 MNXM680859 Protein-L-methionine-R-S-oxides Protein-L-methionine-R-S-oxides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CC[S@](=O)C cpd27943 MNXM680861 Protein-L-serines Protein-L-serines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[C@H](C(=O)*)CO cpd27944 MNXM680865 Protein-N-acetyl-D-glucosamin-L-serine Protein-N-acetyl-D-glucosamin-L-serine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)OC[CH](C(=O)*)N*)NC(=O)C cpd27945 MNXM680866 Protein-N-acetyl-D-glucosamine-L-thr Protein-N-acetyl-D-glucosamine-L-thr null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O[C@@H]([C@@H](C(=O)*)[NH2+]*)C)NC(=O)C cpd27946 MNXM21323 Protein-N-methyl-histidines Protein-N-methyl-histidines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)Cc1ncn(c1)C Protein-N-methyl-histidines cpd27947 MNXM162508 Protein-N-phosphohistidine Protein-N-phosphohistidine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[CH](C(=O)*)Cc1ncn(c1)P(=O)([O-])[O-] cpd27948 MNXM680868 Protein-N5-alkylglutamines Protein-N5-alkylglutamines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CNC(=O)CC[C@@H](C(=O)*)[NH2+]* cpd27949 MNXM149169 Protein-N5-methyl-L-glutamine Protein-N5-methyl-L-glutamine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CCC(=O)NC C20858 cpd27950 MNXM12786 Protein-Ox-Disulfides Protein-Ox-Disulfides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Protein-Ox-Disulfides cpd27951 MNXM21335 Protein-Phosphoserines Protein-Phosphoserines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)COP(=O)([O-])[O-] Protein-Phosphoserines cpd27952 MNXM21336 Protein-Phosphothreonines Protein-Phosphothreonines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@@H]([C@H](OP(=O)([O-])[O-])C)C(=O)* Protein-Phosphothreonines cpd27953 MNXM12787 Protein-Red-Disulfides Protein-Red-Disulfides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Protein-Red-Disulfides cpd27954 MNXM168931 Protein-S-farnesyl-L-cysteines Protein-S-farnesyl-L-cysteines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CSC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C Protein-S-farnesyl-L-cysteines cpd27955 MNXM5911 Protein-S-methyl-L-cysteine Protein-S-methyl-L-cysteine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSC[C@@H](C(=O)*)[NH2+]* C03800 Protein-S-methyl-L-cysteine cpd27956 MNXM680874 Protein-Serines Protein-Serines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[CH](C(=O)*)CO cpd27957 MNXM680876 Protein-Tyrosines Protein-Tyrosines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)Cc1ccc(cc1)O cpd27958 MNXM21345 Protein-With-N-Terminal-D-AminoAcids Protein-With-N-Terminal-D-AminoAcids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)[C@H]([NH3+])* Protein-With-N-Terminal-D-AminoAcids cpd27959 MNXM21346 Protein-With-N-Terminal-Met Protein-With-N-Terminal-Met null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)[C@@H]([NH3+])CCSC Protein-With-N-Terminal-Met cpd27960 MNXM21347 Protein-With-N-Terminal-Tryptophans Protein-With-N-Terminal-Tryptophans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)[C@H](Cc1c[nH]c2c1cccc2)[NH3+] Protein-With-N-Terminal-Tryptophans cpd27961 MNXM680843 Protein-a-D-glucosyl-1-2-b-D-galactosyls Protein-a-D-glucosyl-1-2-b-D-galactosyls null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27962 MNXM680845 Protein-b-D-galactosyl-L-hydroxylysines Protein-b-D-galactosyl-L-hydroxylysines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27963 MNXM97680 Protein-disaccharide-L-ser Protein-disaccharide-L-ser null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[C@H](C(=O)*)CO[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)NC(=O)C Protein-disaccharide-L-ser cpd27964 MNXM21313 Protein-erythrulosamines Protein-erythrulosamines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Protein-erythrulosamines cpd27965 MNXM21314 Protein-fructosamines Protein-fructosamines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CCCC[NH2+]CC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O Protein-fructosamines cpd27966 MNXM680850 Protein-gamma-glutamates Protein-gamma-glutamates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@@H](C(=O)[O-])CCC(=O)* cpd27967 MNXM97679 Protein-heptasaccharide-L-asn Protein-heptasaccharide-L-asn null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[CH](C(=O)*)CC(=O)N[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)NC(=O)C Protein-heptasaccharide-L-asn cpd27968 MNXM21316 Protein-hydroxyprolines Protein-hydroxyprolines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N1C[C@@H](C[C@H]1C(=O)*)O Protein-hydroxyprolines cpd27969 MNXM680863 Protein-methylthio-L-aspartates Protein-methylthio-L-aspartates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd27970 MNXM21328 Protein-p22 Protein-p22 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Protein-p22 cpd27971 MNXM21329 Protein-p48 Protein-p48 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Protein-p48 cpd27972 MNXM21324 Protein-phospho-L-histidines Protein-phospho-L-histidines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[C@H](C(=O)*)Cc1ncn(c1)P(=O)([O-])[O-] Protein-phospho-L-histidines cpd27973 MNXM21330 Protein-phospho-erythrulosamines Protein-phospho-erythrulosamines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Protein-phospho-erythrulosamines cpd27974 MNXM21331 Protein-phospho-fructosamines Protein-phospho-fructosamines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CCCC[NH2+]CC(=O)[C@H]([C@@H]([C@@H](CO)O)O)OP(=O)([O-])[O-] Protein-phospho-fructosamines cpd27975 MNXM21333 Protein-phospho-psicosamines Protein-phospho-psicosamines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Protein-phospho-psicosamines cpd27976 MNXM21334 Protein-phospho-ribulosamines Protein-phospho-ribulosamines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Protein-phospho-ribulosamines cpd27977 MNXM21339 Protein-psicosamines Protein-psicosamines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Protein-psicosamines cpd27978 MNXM21340 Protein-ribulosamines Protein-ribulosamines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Protein-ribulosamines cpd27979 MNXM97681 Protein-trisaccharide-L-ser Protein-trisaccharide-L-ser null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[C@H](C(=O)*)CO[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)NC(=O)C Protein-trisaccharide-L-ser cpd27980 MNXM21343 Protein-tyrosine-O-sulfates Protein-tyrosine-O-sulfates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)Cc1ccc(cc1)OS(=O)(=O)[O-] Protein-tyrosine-O-sulfates cpd27981 MNXM680875 Protein-tyrosine-phosphates Protein-tyrosine-phosphates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)Cc1ccc(cc1)OP(=O)([O-])[O-] cpd27982 MNXM21344 Protein-with-LPXTG-motif Protein-with-LPXTG-motif null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Protein-with-LPXTG-motif cpd27983 MNXM21348 Protein-with-NXTN-motif Protein-with-NXTN-motif null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Protein-with-NXTN-motif cpd27984 MNXM21349 Protein-with-sequence-GKFKK Protein-with-sequence-GKFKK null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Protein-with-sequence-GKFKK cpd27985 MNXM21350 Protein-with-sequence-SGFRK-NH2 Protein-with-sequence-SGFRK-NH2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Protein-with-sequence-SGFRK-NH2 cpd27986 MNXM21351 Protein-with-sequence-SGVFTQ Protein-with-sequence-SGVFTQ null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Protein-with-sequence-SGVFTQ cpd27987 MNXM21352 Protein-with-sequence-SGVTFQGKFKK Protein-with-sequence-SGVTFQGKFKK null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Protein-with-sequence-SGVTFQGKFKK cpd27988 MNXM21353 Protein-with-sequence-TSAVLQ Protein-with-sequence-TSAVLQ null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Protein-with-sequence-TSAVLQ cpd27989 MNXM21354 Protein-with-sequence-TSAVLQSGFRK-NH2 Protein-with-sequence-TSAVLQSGFRK-NH2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Protein-with-sequence-TSAVLQSGFRK-NH2 cpd27990 MNXM680877 Proteins-L-Threonines Proteins-L-Threonines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)[C@H](O)C cpd27991 MNXM21364 Proteins-with-correct-disulfides Proteins-with-correct-disulfides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Proteins-with-correct-disulfides cpd27992 MNXM21365 Proteins-with-incorrect-disulfides Proteins-with-incorrect-disulfides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Proteins-with-incorrect-disulfides cpd27993 MNXM12792 Prothrombins Prothrombins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 8583 Prothrombins cpd27994 MNXM9065 Pullulans Pullulans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)OC[C@H]2O[C@H](O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)OC[C@H]3O[C@H](O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]([C@H]4O)O)O*)[C@@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O 26384;27941;26382;8636 C00480 Pullulans cpd27995 MNXM79744 Purine-Bases Purine-Bases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null * 26386 Purine-Bases cpd27996 MNXM680938 Purine-Diphosphates Purine-Diphosphates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(O)[O-])[O-] cpd27997 MNXM680939 Purine-Mononucleotides Purine-Mononucleotides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-] cpd27998 MNXM79752 Purine-Ribonucleosides Purine-Ribonucleosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)* 26399 Purine-Ribonucleosides cpd27999 MNXM680940 Purine-Triphosphates Purine-Triphosphates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-] cpd28000 MNXM1274 Pyranoses Pyranoses C6H12O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[CH]1O[CH](O)[CH]([CH]([CH]1O)O)O HMDB62170 4194 C00738 Aldopyranoses;D-Hexoses cpd28001 MNXM680960 Pyranosides Pyranosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[CH]1O[CH](CO)[CH]([CH]([CH]1O)O)O cpd28002 MNXM79941 Pyrimidine-Bases Pyrimidine-Bases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null * 26432 Pyrimidine-Bases cpd28003 MNXM108365 a pyrimidine deoxyribonucleoside a pyrimidine deoxyribonucleoside C9H13N2O3 197 ModelSEED 1 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](C[C@@H]1O)* 68472 cpd28004 MNXM79949 Pyrimidine-Nucleosides Pyrimidine-Nucleosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)*)* 17124;14983;8678;26440 C03169 Pyrimidine-Nucleosides cpd28005 MNXM79947 Pyrimidine-nucleotides Pyrimidine-nucleotides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 26441 cpd28006 MNXM4796 Pyrimidines Pyrimidines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccncn1 CZPWVGJYEJSRLH-UHFFFAOYSA-N HMDB03361 16898;14982;44847;8675 InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H C00396 PYRIMIDINE-RING cpd28007 MNXM79979 Pyrimidodiazepines Pyrimidodiazepines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=O)C1=Nc2c(NCC1)nc([nH]c2=O)N 39306 cpd28008 MNXM168949 Pyrophosphate-inositol-phosphates Pyrophosphate-inositol-phosphates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Pyrophosphate-inositol-phosphates cpd28009 MNXM2597 Pyrroles Pyrroles C4H5N 67 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1ccc[nH]1 KAESVJOAVNADME-UHFFFAOYSA-N HMDB35924 19203;35556;35557;35558 InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H C19907 CPD-13300;CPD-13301;CPD-13302;Pyrroles cpd28010 MNXM21425 Pyruvate-Kinases Pyruvate-Kinases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Pyruvate-Kinases cpd28011 MNXM9069 Pyruvate-dehydrogenase-acetylDHlipoyl Pyruvate-dehydrogenase-acetylDHlipoyl C10H18O2RS2 10000000 ModelSEED -1 1 0 null 0 10000000 10000000 null null null *N[C@H](C(=O)C*)CCCCNC(=O)CCCC[CH](CCSC(=O)C)S Pyruvate-dehydrogenase-acetylDHlipoyl cpd28012 MNXM12830 Pyruvate-dehydrogenase-dihydrolipoate Pyruvate-dehydrogenase-dihydrolipoate C8H16ORS2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null SCC[CH](CCCCC(=O)NCCCC[CH](C(=O)C*)N*)S Pyruvate-dehydrogenase-dihydrolipoate cpd28013 MNXM9070 Pyruvate-dehydrogenase-lipoate Pyruvate-dehydrogenase-lipoate C8H14ORS2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CC(=O)[CH](CCCCNC(=O)CCCC[C@H]1CCSS1)N* Pyruvate-dehydrogenase-lipoate cpd28014 MNXM12831 Pyruvate-dehydrogenases Pyruvate-dehydrogenases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Pyruvate-dehydrogenases cpd28015 MNXM13204 ubiquinol-2 ubiquinol-2 C19H28O4 320 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COc1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c(c1OC)O)C RNUCUWWMTTWKAH-JLHYYAGUSA-N InChI=1S/C19H28O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10,20-21H,7,9,11H2,1-6H3/b13-10+ QH2 cpd28016 MNXM12839 quinolinate nucleotide quinolinate nucleotide C12H11NO11P 379 ModelSEED -3 1 0 null 0 10000000 10000000 null null null O[CH]1[CH](O)[CH](O[CH]1[n+]1cccc(c1C(=O)[O-])C(=O)[O-])COP(=O)([O-])[O-] InChI=1S/C12H14NO11P/c14-8-6(4-23-25(20,21)22)24-10(9(8)15)13-3-1-2-5(11(16)17)7(13)12(18)19/h1-3,6,8-10,14-15H,4H2,(H3-,16,17,18,19,20,21,22)/CRV:13+1,22-1 QUINOLINATE_NUCLEOTIDE cpd28017 MNXM80081 Quaternary-Amines Quaternary-Amines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[N+](*)(*)* 35267;26470;8693 Quaternary-Amines cpd28018 MNXM2499 Quinones Quinones null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C1=C(*)C(=O)C(=[C](=*)C1=O)* 36141;13684;26517 Quinones cpd28019 MNXM681038 R-2-Haloacids R-2-Haloacids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(C(=O)[O-])* cpd28020 MNXM681039 R-2-Hydroxyacids R-2-Hydroxyacids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](O)* cpd28021 MNXM681040 R-2-METHYLACYL-COA R-2-METHYLACYL-COA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)[C@H](C)*)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O cpd28022 MNXM80526 R-2-methyl-butyryl-CoA R-2-methyl-butyryl-CoA C25H38N7O18P3S 853 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CC[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O AIYBLGFBHQLGMH-XGVFZYDCSA-J 87474;87475 InChI=1S/C25H42N7O18P3S/c1-4-13(33)24(38)54-8-7-27-15(34)5-6-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,14-,17-,18-,19+,23-/m1/s1 CPD-15376 cpd28023 MNXM12847 R-3-Hydroxypalmitoyl-ACPs R-3-Hydroxypalmitoyl-ACPs C27H52N2O9PRS 10000000 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null R-3-Hydroxypalmitoyl-ACPs cpd28024 MNXM12841 R-3-hydroxy-cis-vaccenoyl-ACPs R-3-hydroxy-cis-vaccenoyl-ACPs C29H54N2O9PRS 10000000 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null R-3-hydroxy-cis-vaccenoyl-ACPs cpd28025 MNXM12842 R-3-hydroxyarachidoyl-ACPs R-3-hydroxyarachidoyl-ACPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null R-3-hydroxyarachidoyl-ACPs cpd28026 MNXM7732 R-3-hydroxybehenoyl-ACPs R-3-hydroxybehenoyl-ACPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null R-3-hydroxybehenoyl-ACPs cpd28027 MNXM12843 R-3-hydroxycerotoyl-ACPs R-3-hydroxycerotoyl-ACPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null R-3-hydroxycerotoyl-ACPs cpd28028 MNXM12846 R-3-hydroxylignoceroyl-ACPs R-3-hydroxylignoceroyl-ACPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null R-3-hydroxylignoceroyl-ACPs cpd28029 MNXM12848 R-3-hydroxypetroselinoyl-ACPs R-3-hydroxypetroselinoyl-ACPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null R-3-hydroxypetroselinoyl-ACPs cpd28030 MNXM12849 R-3-hydroxystearoyl-ACPs R-3-hydroxystearoyl-ACPs C29H56N2O9PRS 10000000 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null R-3-hydroxystearoyl-ACPs cpd28031 MNXM11282 R-lactoyl-CoA R-lactoyl-CoA C24H36N7O18P3S 839 ModelSEED -4 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)[C@H](O)C)CCNC(=O)[CH](C(COP(=O)(OP(=O)(OC[C@@H]1O[C@@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O VIWKEBOLLIEAIL-AGCMQPJKSA-J 70980;71164 InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-4/t12-,13-,16-,17-,18+,22-/m1/s1 D-LACTOYL-COA cpd28032 MNXM31672 (R)-phospholactate (R)-phospholactate C3H4O6P 170 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](OP(=O)([O-])[O-])C CSZRNWHGZPKNKY-UWTATZPHSA-K InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-3/t2-/m1/s1 R-PHOSPHOLACTATE cpd28033 MNXM31673 (R)-phosphomalate (R)-phosphomalate C4H3O8P 214 ModelSEED -4 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@H](C(=O)[O-])OP(=O)([O-])[O-] GWTXMJGSNKSXJW-UWTATZPHSA-J InChI=1S/C4H7O8P/c5-3(6)1-2(4(7)8)12-13(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H2,9,10,11)/p-4/t2-/m1/s1 R-PHOSPHOMALATE cpd28034 MNXM21458 RAD21-Cohesin-Subunits RAD21-Cohesin-Subunits null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null RAD21-Cohesin-Subunits cpd28035 MNXM681118 RH RH null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null * cpd28036 MNXM681137 RHg RHg null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[Hg] cpd28037 MNXM3224 RIBOSE RIBOSE C5H10O5 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@H](C=O)O)O)O SRBFZHDQGSBBOR-TXICZTDVSA-N HMDB12194 27476;10410;22812;45396;33942;26564;45506;22410;45501;47014 InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5-/m1/s1 C08353 CPD-10330;CPD-15818;CPD0-1110 cpd28038 MNXM12890 ribose-1-arsenate ribose-1-arsenate C5H9AsO8 274 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)O[As](=O)([O-])[O-] RYJJOMQPAAUFBF-TXICZTDVSA-L HMDB12285 InChI=1S/C5H11AsO8/c7-1-2-3(8)4(9)5(13-2)14-6(10,11)12/h2-5,7-9H,1H2,(H2,10,11,12)/p-2/t2-,3-,4-,5-/m1/s1 RIBOSE-1-ARSENATE cpd28039 MNXM9094 RNA-DNA-hybrids RNA-DNA-hybrids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null RNA-DNA-hybrids cpd28040 MNXM21612 RNA-Fragments RNA-Fragments null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 82726 RNA-Fragments cpd28041 MNXM681160 RNA-Holder RNA-Holder null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28042 MNXM21610 RNA-directed-RNA-polymerase RNA-directed-RNA-polymerase null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null RNA-directed-RNA-polymerase cpd28043 MNXM21617 RNASE-E-DEGRADATION-SUBSTRATE-MRNA RNASE-E-DEGRADATION-SUBSTRATE-MRNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null RNASE-E-DEGRADATION-SUBSTRATE-MRNA cpd28044 MNXM21618 RNASE-E-MRNA-PROCESSING-SUBSTRATE RNASE-E-MRNA-PROCESSING-SUBSTRATE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null RNASE-E-MRNA-PROCESSING-SUBSTRATE cpd28045 MNXM21619 RNASE-E-PROCESSING-PRODUCT-MRNA RNASE-E-PROCESSING-PRODUCT-MRNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null RNASE-E-PROCESSING-PRODUCT-MRNA cpd28046 MNXM21620 RNASE-G-DEGRADATION-SUBSTRATE-MRNA RNASE-G-DEGRADATION-SUBSTRATE-MRNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null RNASE-G-DEGRADATION-SUBSTRATE-MRNA cpd28047 MNXM21621 RNASE-II-DEGRADATION-SUBSTRATE-MRNA RNASE-II-DEGRADATION-SUBSTRATE-MRNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null RNASE-II-DEGRADATION-SUBSTRATE-MRNA cpd28048 MNXM21622 RNASE-II-POLY-A-SUBSTRATE-MRNA RNASE-II-POLY-A-SUBSTRATE-MRNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null RNASE-II-POLY-A-SUBSTRATE-MRNA cpd28049 MNXM21623 RNASE-II-SUBSTRATE-WITH-NO-POLY-A-TAIL RNASE-II-SUBSTRATE-WITH-NO-POLY-A-TAIL null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null RNASE-II-SUBSTRATE-WITH-NO-POLY-A-TAIL cpd28050 MNXM21624 RNASE-III-MRNA-PROCESSING-SUBSTRATE RNASE-III-MRNA-PROCESSING-SUBSTRATE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null RNASE-III-MRNA-PROCESSING-SUBSTRATE cpd28051 MNXM21625 RNASE-III-PROCESSING-PRODUCT-MRNA RNASE-III-PROCESSING-PRODUCT-MRNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null RNASE-III-PROCESSING-PRODUCT-MRNA cpd28052 MNXM12901 RPB-Retinol RPB-Retinol null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null RPB-Retinol cpd28053 MNXM681213 RS-3-Sulfolactate RS-3-Sulfolactate C3H4O6S 170 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](CS(=O)(=O)[O-])O InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/CRV:10.6 cpd28054 MNXM21496 Receptor-proteins Receptor-proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Receptor-proteins cpd28055 MNXM12859 Red-FADH2-Flavoproteins Red-FADH2-Flavoproteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Red-FADH2-Flavoproteins cpd28056 MNXM12860 Red-FMNH2-Flavoproteins Red-FMNH2-Flavoproteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Red-FMNH2-Flavoproteins cpd28057 MNXM55247 Red-Glutaredoxins Red-Glutaredoxins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 48464;14324;8795 Red-Glutaredoxins cpd28058 MNXM21497 Red-Hybrid-Cluster-Proteins Red-Hybrid-Cluster-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Red-Hybrid-Cluster-Proteins cpd28059 MNXM681081 Red-Menaquinol-8-Oxidoreductases Red-Menaquinol-8-Oxidoreductases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28060 MNXM96993 Red-Thioredoxin Red-Thioredoxin R 10000000 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null 2142774 15033 C00342 trdrd Red-Thioredoxin cpd28061 MNXM681082 Red-Ubiquinol-8-Oxidoreductases Red-Ubiquinol-8-Oxidoreductases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28062 MNXM21523 Reduced-2-4Fe-4S-Ferredoxins Reduced-2-4Fe-4S-Ferredoxins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Reduced-2-4Fe-4S-Ferredoxins cpd28063 MNXM21524 Reduced-2Fe-2S-Ferredoxins Reduced-2Fe-2S-Ferredoxins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Reduced-2Fe-2S-Ferredoxins cpd28064 MNXM21526 Reduced-Amicyanins Reduced-Amicyanins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C19672 Reduced-Amicyanins cpd28065 MNXM9085 Reduced-Azurins Reduced-Azurins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 8787 C05358 Reduced-Azurins cpd28066 MNXM681090 Reduced-Cytochromes-o Reduced-Cytochromes-o null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28067 MNXM5291 Reduced-Factor-F420 Reduced-Factor-F420 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc2c(c1)N(C[C@@H]([C@@H]([C@@H](COP(=O)(O[C@H](C(=O)*)C)[O-])O)O)O)c1c(C2)c(=O)[nH]c(=O)[nH]1 Reduced-Factor-F420 cpd28068 MNXM681092 Reduced-Ferroproteins Reduced-Ferroproteins R 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28069 MNXM681093 Reduced-Flavins Reduced-Flavins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Cc1cc2[nH]c3c(=O)[nH]c(=O)[nH]c3n(c2cc1C)* cpd28070 MNXM2154 Reduced-Flavoproteins Reduced-Flavoproteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C03024 Reduced-Flavoproteins cpd28071 MNXM7735 Reduced-NrdH-Proteins Reduced-NrdH-Proteins R 10000000 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null Reduced-NrdH-Proteins cpd28072 MNXM21530 Reduced-Pseudoazurins Reduced-Pseudoazurins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Reduced-Pseudoazurins cpd28073 MNXM163571 Reduced-Putidaredoxins Reduced-Putidaredoxins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Reduced-Putidaredoxins cpd28074 MNXM681097 Reduced-Quinones Reduced-Quinones null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *c1c(O)c(*)c(c(c1*)O)* cpd28075 MNXM6421 Reduced-Rubredoxins Reduced-Rubredoxins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C00340 rbrdxRD Reduced-Rubredoxins cpd28076 MNXM12877 Reduced-Rusticyanins Reduced-Rusticyanins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Reduced-Rusticyanins cpd28077 MNXM169002 Reduced-Transferrins Reduced-Transferrins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Reduced-Transferrins cpd28078 MNXM804 Reduced-adrenal-ferredoxins Reduced-adrenal-ferredoxins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 16906;15019;8786 C00662 adfdRD Reduced-adrenal-ferredoxins cpd28079 MNXM169001 Reduced-cytochromes Reduced-cytochromes null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Reduced-cytochromes cpd28080 MNXM5156 Reduced-cytochromes-c2 Reduced-cytochromes-c2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 16707;14254;5041 C01000 Reduced-cytochromes-c2 cpd28081 MNXM746 Reduced-cytochromes-c553 Reduced-cytochromes-c553 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 15856;14252;5040;16928;14253;14256;5038;8789 C00126;C01071 focytC;focytcc;focytcc553 Cytochromes-C-Reduced;Reduced-cytochromes-c553 cpd28082 MNXM681091 Reduced-ferredoxins Reduced-ferredoxins R 10000000 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd28083 MNXM681094 Reduced-flavodoxins Reduced-flavodoxins R 10000000 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null cpd28084 MNXM21529 Reduced-hemoproteins Reduced-hemoproteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Reduced-hemoproteins cpd28085 MNXM12874 Reduced-hydrogenase-3 Reduced-hydrogenase-3 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Reduced-hydrogenase-3 cpd28086 MNXM681095 Reduced-nitrogen-reductases Reduced-nitrogen-reductases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28087 MNXM681096 Reduced-nitrogenase-reductases Reduced-nitrogenase-reductases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28088 MNXM12878 Relaxed-DNAs Relaxed-DNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Relaxed-DNAs cpd28089 MNXM21544 Renin-2-Precursors Renin-2-Precursors null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Renin-2-Precursors cpd28090 MNXM21542 Renin-2-heavy-chains Renin-2-heavy-chains null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Renin-2-heavy-chains cpd28091 MNXM21543 Renin-2-light-chains Renin-2-light-chains null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Renin-2-light-chains cpd28092 MNXM21548 Resolution-of-Recombinational-Junction Resolution-of-Recombinational-Junction null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Resolution-of-Recombinational-Junction cpd28093 MNXM12880 Retinal-IRBPs Retinal-IRBPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Retinal-IRBPs cpd28094 MNXM12881 Retinaldehyde-binding-proteins Retinaldehyde-binding-proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Retinaldehyde-binding-proteins cpd28095 MNXM97285 Retinochromes Retinochromes null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Retinochromes cpd28096 MNXM97200 Retinoid-binding-proteins Retinoid-binding-proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Retinoid-binding-proteins cpd28097 MNXM12882 Retinol-Binding-Proteins Retinol-Binding-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Retinol-Binding-Proteins cpd28098 MNXM162234 Retinols Retinols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C FPIPGXGPPPQFEQ-OVSJKPMPSA-N HMDB00305 17336;12783;22349;8816;50211;15037;26538 InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ C00473;C17276 retinol CPD-13524;Retinols cpd28099 MNXM21562 Rhamnogalacturonan-D-galacturonate Rhamnogalacturonan-D-galacturonate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1C(=O)[O-])O Rhamnogalacturonan-D-galacturonate cpd28100 MNXM21563 Rhamnogalacturonan-L-Rhamnose Rhamnogalacturonan-L-Rhamnose null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1[C@H](O)O[C@H]([C@@H]([C@H]1O)O)C Rhamnogalacturonan-L-Rhamnose cpd28101 MNXM80818 Rhamnogalacturonans-I Rhamnogalacturonans-I null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@H]1O)O)O*)O)O)O)O 60174 Rhamnogalacturonans-I cpd28102 MNXM21564 Rhamonsylated-Rhamonsyl-Acceptors Rhamonsylated-Rhamonsyl-Acceptors null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[CH]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O Rhamonsylated-Rhamonsyl-Acceptors cpd28103 MNXM97705 Rhodopsin-Rh1 Rhodopsin-Rh1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Rhodopsin-Rh1 cpd28104 MNXM681141 Rhodopsins Rhodopsins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28105 MNXM21584 Ribonuc-tri-P-reductases-active Ribonuc-tri-P-reductases-active null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Ribonuc-tri-P-reductases-active cpd28106 MNXM21585 Ribonuc-tri-P-reductases-inactive Ribonuc-tri-P-reductases-inactive null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Ribonuc-tri-P-reductases-inactive cpd28107 MNXM413 Ribonucleoside-Diphosphates Ribonucleoside-Diphosphates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(O)[O-])[O-] 17668;15046;26557;8845 C03723 Ribonucleoside-Diphosphates cpd28108 MNXM80905 Ribonucleoside-Monophosphates Ribonucleoside-Monophosphates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-] 37010;1976;1977;20500;36996 Ribonucleoside-Monophosphates cpd28109 MNXM147299 Ribonucleoside-Triphosphates Ribonucleoside-Triphosphates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-] 17972;15047;26559;8846 C03802 Ribonucleoside-Triphosphates cpd28110 MNXM681147 Ribonucleosides Ribonucleosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)* cpd28111 MNXM80914 Ribonucleotides Ribonucleotides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-] 26561 Ribonucleotides cpd28112 MNXM681148 Ribosomal-Protein-L-Alanines Ribosomal-Protein-L-Alanines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28113 MNXM681149 Ribosomal-Protein-N-Acetyl-L-Alanines Ribosomal-Protein-N-Acetyl-L-Alanines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28114 MNXM80935 Ribulose-phosphates Ribulose-phosphates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC(=O)[CH]([CH](COP(=O)([O-])[O-])O)O 26573 Ribulose-phosphates cpd28115 MNXM80930 Ribuloses Ribuloses null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([CH](C(=O)CO)O)O 28721;26570;8850 C05052 Ribuloses cpd28116 MNXM12892 Rifamycin-Cyc-Pentaketide-Acps Rifamycin-Cyc-Pentaketide-Acps null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Rifamycin-Cyc-Pentaketide-Acps cpd28117 MNXM12893 Rifamycin-Tetraketide-Acps Rifamycin-Tetraketide-Acps null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Rifamycin-Tetraketide-Acps cpd28118 MNXM12894 Rifamycin-Undecaketide-Acps Rifamycin-Undecaketide-Acps null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Rifamycin-Undecaketide-Acps cpd28119 MNXM725400 Rubbers Rubbers null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C/CC/C(=C\CC/C(=C\COP(=O)(OP(=O)(O)[O-])[O-])/C)/C)/C*CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C cpd28120 MNXM681223 RubisCO-N6-methyl-L-lysine RubisCO-N6-methyl-L-lysine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28121 MNXM681224 RubosCO-lysine RubosCO-lysine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28122 MNXM81228 2-aminoethylcysteine 2-aminoethylcysteine C5H13N2O2S 164 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]([NH3+])CSCC[NH3+] GHSJKUNUIHUPDF-UHFFFAOYSA-O HMDB33518 InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1 S-2-AMINOETHYL-L-CYSTEINE cpd28123 MNXM681241 S-2-Haloacids S-2-Haloacids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(C(=O)[O-])* cpd28124 MNXM681242 S-2-Hydroxyacids1 S-2-Hydroxyacids1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](O)* cpd28125 MNXM681243 S-2-METHYLACYL-COA S-2-METHYLACYL-COA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)[C@@H](C)*)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O cpd28126 MNXM31768 (S)-9-(2,3-dihydroxypropyl)-adenine (S)-9-(2,3-dihydroxypropyl)-adenine C8H11N5O2 209 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](Cn1cnc2c1ncnc2N)O GSLQFBVNOFBPRJ-RXMQYKEDSA-N InChI=1S/C8H11N5O2/c9-7-6-8(11-3-10-7)13(4-12-6)1-5(15)2-14/h3-5,14-15H,1-2H2,(H2,9,10,11)/t5-/m1/s1 S-9-23-DIHYDROXYPROPYL-ADENI cpd28127 MNXM81264 S-acetylglutathione S-acetylglutathione C12H18N3O7S 349 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=C(N[CH](C(=O)NCC(=O)[O-])CSC(=O)C)CC[CH](C(=O)[O-])[NH3+] FVRWSIPJNWXCEO-YUMQZZPRSA-M 133876 InChI=1S/C12H19N3O7S/c1-6(16)23-5-8(11(20)14-4-10(18)19)15-9(17)3-2-7(13)12(21)22/h7-8H,2-5,13H2,1H3,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/p-1/t7-,8-/m0/s1 S-ACETYLGLUTATHIONE cpd28128 MNXM4816 S-ACYLGLUTATHIONE S-ACYLGLUTATHIONE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(N[CH](C(=O)NCC(=O)[O-])CSC(=O)*)CC[CH](C(=O)[O-])[NH3+] 18126;12756;22032;8943;60058 C02589 S-ACYLGLUTATHIONE cpd28129 MNXM9099 S-Alkyl-L-Cysteine-S-Oxides S-Alkyl-L-Cysteine-S-Oxides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([NH3+])CS(=O)C* 28133;13242;22037;8950 C03726 S-Alkyl-L-Cysteine-S-Oxides cpd28130 MNXM681253 S-Alkyl-L-Cysteines S-Alkyl-L-Cysteines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([NH3+])CS* cpd28131 MNXM31787 (S)-benzylsuccinyl-CoA (S)-benzylsuccinyl-CoA C32H41N7O19P3S 957 ModelSEED -5 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)[C@@H](Cc1ccccc1)CC(=O)[O-])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O KIRGTNPWUTXDFF-PNPVFPMQSA-I InChI=1S/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t19-,20+,24+,25+,26-,30+/m0/s1 S-BENZYLSUCCINYL-COA cpd28132 MNXM21342 S-FARNESYL-PROTEIN S-FARNESYL-PROTEIN null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CSC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C C20120 cpd28133 MNXM81293 S-formycinylhomocysteine S-formycinylhomocysteine C14H20N6O5S 384 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](CCSC[CH]1O[CH]([CH]([CH]1O)O)c1[nH]nc2c1ncnc2N)[NH3+] IRJBTFARPMCXJX-UHFFFAOYSA-N InChI=1S/C14H20N6O5S/c15-5(14(23)24)1-2-26-3-6-10(21)11(22)12(25-6)8-7-9(20-19-8)13(16)18-4-17-7/h4-6,10-12,21-22H,1-3,15H2,(H,19,20)(H,23,24)(H2,16,17,18) S-FORMYCINYLHOMOCYSTEINE cpd28134 MNXM7755 S-GERANYLGERANYL-PROTEIN S-GERANYLGERANYL-PROTEIN null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CSC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C S-GERANYLGERANYL-PROTEIN cpd28135 MNXM81310 Cysteine, S-methyl- Cysteine, S-methyl- C4H9NO2S 135 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([NH3+])CSC IDIDJDIHTAOVLG-VKHMYHEASA-N HMDB02108 133545;45658;22056;45655;90363 InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 S-METHYL-L-CYSTEINE cpd28136 MNXM12917 GSNO GSNO C10H15N4O7S 336 ModelSEED -1 1 0 null 0 10000000 10000000 null null null O=NSC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] HYHSBSXUHZOYLX-WDSKDSINSA-M HMDB04645 1222651;2103119 50091 InChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/p-1/t5-,6-/m0/s1 S-NITROSOGLUTATHIONE cpd28137 MNXM2888 (2S)-2-phospholactate (2S)-2-phospholactate C3H4O6P 170 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](OP(=O)([O-])[O-])C CSZRNWHGZPKNKY-REOHCLBHSA-K 45013;59433;59906 InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-3/t2-/m0/s1 C19156 2plac__L S-PHOSPHOLACTATE cpd28138 MNXM31872 (S)-phosphomalate (S)-phosphomalate C4H3O8P 214 ModelSEED -4 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[C@@H](C(=O)[O-])OP(=O)([O-])[O-] GWTXMJGSNKSXJW-REOHCLBHSA-J InChI=1S/C4H7O8P/c5-3(6)1-2(4(7)8)12-13(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H2,9,10,11)/p-4/t2-/m0/s1 S-PHOSPHOMALATE cpd28139 MNXM12920 S-Substituted-Glutamyl-Cysteine S-Substituted-Glutamyl-Cysteine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])CS* S-Substituted-Glutamyl-Cysteine cpd28140 MNXM3350 S-Substituted-Glutathione S-Substituted-Glutathione null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] 17021;13430;22005;8745;90779 C02320 S-Substituted-Glutathione cpd28141 MNXM681270 S-Substituted-L-Cysteines S-Substituted-L-Cysteines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([NH3+])CS* cpd28142 MNXM681271 S-Substituted-N-Acetyl-L-Cysteines S-Substituted-N-Acetyl-L-Cysteines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H](NC(=O)C)CS* cpd28143 MNXM81340 (S)-7-(5-S-(3-amino-3-carboxypropyl)-5-thio-beta-D-ribofuranosyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine (S)-7-(5-S-(3-amino-3-carboxypropyl)-5-thio-beta-D-ribofuranosyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine C15H22N5O5S 383 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc2c1nc[nH+]c2N)[NH3+] VIRPSVXGKGPXDV-NDXSAKOMSA-O InChI=1S/C15H21N5O5S/c16-8(15(23)24)2-4-26-5-9-10(21)11(22)14(25-9)20-3-1-7-12(17)18-6-19-13(7)20/h1,3,6,8-11,14,21-22H,2,4-5,16H2,(H,23,24)(H2,17,18,19)/p+1/t8-,9+,10+,11+,14+/m0/s1 S-TUBERCIDINYLHOMOCYSTEINE cpd28144 MNXM17325 S2O42- S2O42- O4S2 130 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]S(=O)S(=O)[O-] GRWZHXKQBITJKP-UHFFFAOYSA-L HMDB59919 29253;33487;42160;29206;42154 InChI=1S/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)/p-2 S2O4 cpd28145 MNXM81409 salicylaldoxime salicylaldoxime C7H7NO2 137 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=NC[C-]1C=CC=CC1=O GFCNBJDXQMZOOC-AATRIKPKSA-N InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+ SALICYLALDOXIME cpd28146 MNXM81410 2-hydroxybenzamide 2-hydroxybenzamide C7H7NO2 137 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NC(=O)c1ccccc1O SKZKKFZAGNVIMN-UHFFFAOYSA-O InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)/p+1 cpd28147 MNXM81582 Sb+5 Sb+5 Sb 122 ModelSEED 5 1 0 null 0 10000000 10000000 null null null [Sb+5] ZDINGUUTWDGGFF-UHFFFAOYSA-N InChI=1S/Sb/q+5 SB+5 cpd28148 MNXM92652 Se-2 Se-2 H2Se 81 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [SeH2] SPVXKVOXSXTJOY-UHFFFAOYSA-M HMDB11110 5357660 15076;16503;24638;47675;9089;29317;30485 InChI=1S/H2Se/h1H2/p-1 C01528 seln CPD-678;SE-2 cpd28149 MNXM681346 SEC-tRNAs SEC-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28150 MNXM81776 selenalysine selenalysine C5H16N2O2Se 213 ModelSEED 2 1 0 null 0 10000000 10000000 null null null [NH3+]CC[Se]C[CH](C(O)O)[NH3+] UCRQYSXNSUADEG-UHFFFAOYSA-P InChI=1S/C5H14N2O2Se/c6-1-2-10-3-4(7)5(8)9/h4-5,8-9H,1-3,6-7H2/p+2 SELENALYSINE cpd28151 MNXM81812 selenolipoate selenolipoate C8H13O2Se2 300 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCCC[C@H]1[Se][Se]CC1 UHXDQFCGWCHHSL-UHFFFAOYSA-M InChI=1S/C8H14O2Se2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/p-1 SELENOLIPOATE cpd28152 MNXM91028 SER-tRNAs SER-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379761;379762 29179;10689;15186 C01650 trnaser SER-tRNAs cpd28153 MNXM82154 sinefungin sinefungin C15H24N7O5 381 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@H](CC[C@@H](C[C@H]1O[CH]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+])[NH3+] LMXOHSDXUQEUSF-YECHIGJVSA-O 45453 InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/p+1/t6-,7-,8+,10+,11+,14+/m0/s1 SINEFUNGIN cpd28154 MNXM169118 SN-3-D-GALACTOSYL-SN-2-ACYLGLYCEROL SN-3-D-GALACTOSYL-SN-2-ACYLGLYCEROL null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H](OC(=O)*)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O SN-3-D-GALACTOSYL-SN-2-ACYLGLYCEROL cpd28155 MNXM1684 sn-3-O-(geranylgeranyl)glyceryl 1-phosphate sn-3-O-(geranylgeranyl)glyceryl 1-phosphate C23H39O6P 444 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@H](COP(=O)([O-])[O-])COC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C BJLPWUCPFAJINB-UAQSTNRTSA-L 16206;10644;12845;12846;26694;57677 InChI=1S/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/p-2/b20-11+,21-13+,22-15+/t23-/m0/s1 C04590 SN-GERANYLGERANYLGLYCERYL-1-PHOSPHATE cpd28157 MNXM82496 sorbyl-CoA sorbyl-CoA C27H38N7O17P3S 861 ModelSEED -4 1 0 null 0 10000000 10000000 null null null C/C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O OUDBPEVXTMAWSG-VUJIAKIYSA-J 84788;85439 InChI=1S/C27H42N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h4-7,14-16,20-22,26,37-38H,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-4/b5-4+,7-6+/t16-,20-,21-,22+,26-/m1/s1 SORBYL-COA cpd28158 MNXM21828 SQNYPIVQ-Cleavage-Sites SQNYPIVQ-Cleavage-Sites null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null SQNYPIVQ-Cleavage-Sites cpd28159 MNXM21762 SS-Oligodeoxyribonucleotides SS-Oligodeoxyribonucleotides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O*)[O-])*)[O-])*)[O-])* SS-Oligodeoxyribonucleotides cpd28160 MNXM97709 SS-Oligoribonucleotides SS-Oligoribonucleotides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1[C@@H](COP(=O)(O[C@@H]2[C@@H](COP(=O)(O[C@@H]3[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]3O)*)[O-])O[C@H]([C@@H]2O)*)[O-])O[C@H]([C@@H]1O)* SS-Oligoribonucleotides cpd28161 MNXM82763 sterone-ring sterone-ring C17H28 232.408 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null STERONE-RING cpd28162 MNXM162721 (1S,6R)-2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate (1S,6R)-2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate C11H10O6 240 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)CCC(=O)C1=CC=C[C@H]([C@H]1C(=O)[O-])O QJYRAJSESKVEAE-SCZZXKLOSA-L 1277;57272 InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/p-2/t8-,10+/m1/s1 SUCCINYL-OH-CYCLOHEXADIENE-COOH cpd28163 MNXM165168 SULFOQUINOVOSYLDIACYLGLYCEROL SULFOQUINOVOSYLDIACYLGLYCEROL null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)O[C@H](COC(=O)*)CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O C13508 cpd28164 MNXM21935 SUMO-peptides SUMO-peptides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null SUMO-peptides cpd28165 MNXM21936 SUMO-propeptides SUMO-propeptides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null SUMO-propeptides cpd28166 MNXM226 Saturated-2-Lysophosphatidates Saturated-2-Lysophosphatidates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CCCC(=O)OC[C@H](COP(=O)([O-])[O-])O Saturated-2-Lysophosphatidates cpd28167 MNXM6430 Saturated-Fatty-Acyl-ACPs Saturated-Fatty-Acyl-ACPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Saturated-Fatty-Acyl-ACPs cpd28168 MNXM96076 Saturated-Fatty-Acyl-CoA Saturated-Fatty-Acyl-CoA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O 71626;71668 Saturated-Fatty-Acyl-CoA cpd28169 MNXM681350 Secondary-Alcohols Secondary-Alcohols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CC(C*)O cpd28170 MNXM6431 Semiquinones Semiquinones null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *c1c([O])c(*)c(c(c1*)O)* 6799726 15817;15079;26646;9103 C05309 Semiquinones cpd28171 MNXM53 Serines Serines C3H7NO3 105 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]([NH3+])CO MTCFGRXMJLQNBG-REOHCLBHSA-N HMDB00187;HMDB00589;HMDB62263 200736;352002;379732;8932979 17115;13167;21387;45440;45451;45590;45597;45677;6301;17822;15081;26648;9116;32836;32837;32845;32846;33384;35243 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 C00065;C00716 ser__L SER;Serines cpd28172 MNXM21734 Sesquisabinene Sesquisabinene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(=CCC[CH](C12CCC(=C)[CH]2C1)C)C DYUSFBWNOCHOFP-UHFFFAOYSA-N HMDB34943 InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,13-14H,3,5,7-10H2,1-2,4H3 Sesquisabinene cpd28173 MNXM12936 Short-Heparan-Fragments Short-Heparan-Fragments null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1OS(=O)(=O)[O-])O)O* Short-Heparan-Fragments cpd28174 MNXM165152 Short-Mannan Short-Mannan C24H42O21 666 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@H]([C@H]2O)O)O*)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O*)O)O LUEWUZLMQUOBSB-DXOACUGESA-N InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16+,17+,18-,19-,20-,21-,22+,23+,24+/m1/s1 Short-Mannan cpd28175 MNXM21739 Short-RNA-Fragments Short-RNA-Fragments null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Short-RNA-Fragments cpd28176 MNXM9105 Short-glucans Short-glucans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Short-glucans cpd28177 MNXM21746 Sialyloligosaccharides Sialyloligosaccharides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Sialyloligosaccharides cpd28178 MNXM165157 Siderophore Siderophore null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null * Siderophore cpd28179 MNXM82158 Single-Stranded-DNAs Single-Stranded-DNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 9160 Single-Stranded-DNAs cpd28180 MNXM7772 Small-peptides Small-peptides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Small-peptides cpd28181 MNXM21791 Smaller-Subunit-Tyrosine-Aminotransfer Smaller-Subunit-Tyrosine-Aminotransfer null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Smaller-Subunit-Tyrosine-Aminotransfer cpd28182 MNXM681520 SoxZY-Proteins SoxZY-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28183 MNXM681521 SoxZY-S-Thiocysteine SoxZY-S-Thiocysteine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28184 MNXM681522 SoxZY-Thiocysteine-Sulfate SoxZY-Thiocysteine-Sulfate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28185 MNXM21809 Soyasapogenol-B-Monoglucosides Soyasapogenol-B-Monoglucosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[CH]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O Soyasapogenol-B-Monoglucosides cpd28186 MNXM21810 Soyasapogenol-E-Monoglucosides Soyasapogenol-E-Monoglucosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[CH]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O Soyasapogenol-E-Monoglucosides cpd28187 MNXM12950 Sphingoid-1-phosphates Sphingoid-1-phosphates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+][C@H]([C@H](O)*)COP(=O)([O-])[O-] 76941;77068 Sphingoid-1-phosphates cpd28188 MNXM146258 Sphingoids Sphingoids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@@H]([C@H](O)*)[NH3+] 35785;83876;84410 Sphingoids cpd28189 MNXM682801 Sphingomyelins Sphingomyelins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[C@H]([C@@H](NC(=O)*)COP(=O)(OCC[N+](C)(C)C)[O-])O cpd28190 MNXM21823 SpoIVB-peptidase-precursors SpoIVB-peptidase-precursors null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null SpoIVB-peptidase-precursors cpd28191 MNXM21824 SpoIVB-peptidases SpoIVB-peptidases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null SpoIVB-peptidases cpd28192 MNXM21838 Stabilized-RecA-Filament-DNA-Complex Stabilized-RecA-Filament-DNA-Complex null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Stabilized-RecA-Filament-DNA-Complex cpd28193 MNXM1003 Starch Starch null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 17462;14687;7748;28017;26750;26751;9251 C03018;C00369;C00721 starch CPD-8556;Starch cpd28194 MNXM21884 Steroid-Esters Steroid-Esters null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C1CC[CH]2[CH](O1)CC[CH]1[CH]2CC[CH]2[CH]1CCCC2 NXUXJDQFMJUFOH-UHFFFAOYSA-N InChI=1S/C17H26O2/c18-17-10-8-15-14-6-5-11-3-1-2-4-12(11)13(14)7-9-16(15)19-17/h11-16H,1-10H2 Steroid-Esters cpd28195 MNXM7010 Steroids Steroids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[CH]1CC[CH]2C1(C)CC[CH]1[CH]2CC[CH]2C1(C)CCCC2 35341;13687;26768;9263 C00377 Steroids cpd28196 MNXM82761 Sterols Sterols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[CH]1CCC2([CH](C1)CC[CH]1[CH]2CCC2([CH]1CC[CH]2*)C)C HMDB60512 265781;265784 15889;13688;15114;26771;9266 C00370 Sterols cpd28197 MNXM5935 Steryl-Esters Steryl-Esters null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)O[CH]1CCC2([CH](C1)CC[CH]1[CH]2CCC2([CH]1CC[CH]2*)C)C 35915;13220;15115;26770;26772;9268;9269 C01958 Steryl-Esters cpd28198 MNXM3094 Sugar Sugar null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C11477 Sugar cpd28199 MNXM96986 Sugar-1-Phosphate Sugar-1-Phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(O*)O Sugar-1-Phosphate cpd28200 MNXM92665 Sugar-Phosphate Sugar-Phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C00934 Sugar-Phosphate cpd28201 MNXM21916 Sulfamates Sulfamates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NS(=O)(=O)[O-] Sulfamates cpd28202 MNXM5288 Sulfhydryls Sulfhydryls null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(S)* 16520 C01525 Sulfhydryls cpd28203 MNXM683083 Sulfo-Aldehydes Sulfo-Aldehydes C6H4O7S 222 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O=C(C(=O)[O-])C/C=C/C(=O)S(=O)(=O)[O-] InChI=1S/C6H6O7S/c7-4(6(9)10)2-1-3-5(8)14(11,12)13/h1-3,7H,(H,9,10)(H,11,12,13)/b3-1+,4-2-/CRV:14.6 cpd28204 MNXM683359 Sulfur-Acceptors Sulfur-Acceptors null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null * cpd28205 MNXM12970 Sulfur-Carrier-Proteins-ThiI Sulfur-Carrier-Proteins-ThiI null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Sulfur-Carrier-Proteins-ThiI cpd28206 MNXM21922 Sulfur-binding-protein Sulfur-binding-protein null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Sulfur-binding-protein cpd28207 MNXM162398 Sulfurated-Sulfur-Acceptors Sulfurated-Sulfur-Acceptors RS 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *S Sulfurated-Sulfur-Acceptors cpd28208 MNXM21942 Supercoiled-Duplex-DNAs Supercoiled-Duplex-DNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Supercoiled-Duplex-DNAs cpd28209 MNXM21941 Supercoiled-Plasma-DNAs Supercoiled-Plasma-DNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Supercoiled-Plasma-DNAs cpd28210 MNXM21960 Synthetic-Tetradecapeptide-Renins Synthetic-Tetradecapeptide-Renins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Synthetic-Tetradecapeptide-Renins cpd28211 MNXM8071 (E)-2-nonen-1-al (E)-2-nonen-1-al C9H16O 140 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCCCCC/C=C\C=O BSAIUMLZVGUGKX-BQYQJAHWSA-N HMDB31269 61726 InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7+ T-2-NONENAL-CMPD cpd28212 MNXM1601 trans-delta2, cis-delta4-decadienoyl-CoA trans-delta2, cis-delta4-decadienoyl-CoA C31H46N7O17P3S 917 ModelSEED -4 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O FASAKYLWSRDQOH-IMVFQKDNSA-J HMDB62344 109990 29119 InChI=1S/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b9-8-,11-10+/t20-,24-,25-,26+,30-/m1/s1 T2-C4-DECADIENYL-COA cpd28213 MNXM83733 tetcyclacis tetcyclacis C13H12ClN5 273 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Clc1ccc(cc1)N1N=N[CH]2[CH]1[CH]1C[CH]2[CH]2[CH]1N=N2 DPOWHSMECVNHAT-UHFFFAOYSA-N InChI=1S/C13H12ClN5/c14-6-1-3-7(4-2-6)19-13-9-5-8(12(13)17-18-19)10-11(9)16-15-10/h1-4,8-13H,5H2 TETCYCLACIS cpd28214 MNXM725468 TETRA-H-BIOPTERIN TETRA-H-BIOPTERIN C9H15N5O3 241 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[CH]([CH]([C@H]1CNc2c(N1)c(=O)[nH]c(n2)N)O)O FNKQXYHWGSIFBK-NHTYNGABSA-O InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/p+1/t3?,4-,6?/m1/s1 cpd28215 MNXM683495 TETRADEHYDROACYL-COA TETRADEHYDROACYL-COA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C/C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O cpd28216 MNXM22022 tetrahydrothiophene tetrahydrothiophene C4H8S 88 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C1CCCS1 RAOIDOHSFRTOEL-UHFFFAOYSA-N 48458 InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2 TETRAHYDROTHIOPHENE cpd28217 MNXM22023 tetrahydrothiophene 1-oxide tetrahydrothiophene 1-oxide C4H8OS 104 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=S1CCCC1 ISXOBTBCNRIIQO-UHFFFAOYSA-N InChI=1S/C4H8OS/c5-6-3-1-2-4-6/h1-4H2 TETRAHYDROTHIOPHENE-1-OXIDE cpd28218 MNXM13027 THF-GLU-N THF-GLU-N null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)CC[C@@H](C(=O)[O-])NC(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1)c(=O)[nH]c(n2)N THF-GLU-N cpd28219 MNXM527819 THIALYSINE THIALYSINE C5H13N2O2S 164 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[C@@H]([NH3+])CSCC[NH3+] GHSJKUNUIHUPDF-BYPYZUCNSA-O HMDB29178 497734;45515 InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m0/s1 THIALYSINE cpd28220 MNXM10868 3-thiazol-2'-yl-indole 3-thiazol-2'-yl-indole C11H8N2S 200 ModelSEED 0 1 0 null 0 10000000 10000000 null null null c1csc(n1)c1c[nH]c2c1cccc2 IYODIJVWGPRBGQ-UHFFFAOYSA-N HMDB38631 22990 InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H THIAZOL-YL-INDOLE cpd28221 MNXM87011 (2S)-2-amino-5-(carbamothioylamino)pentanoic acid (2S)-2-amino-5-(carbamothioylamino)pentanoic acid C6H13N3O2S 191 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NC(=S)NCCC[CH](C(=O)[O-])[NH3+] BKGWACHYAMTLAF-UHFFFAOYSA-N InChI=1S/C6H13N3O2S/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12) THIOCITRULLINE cpd28222 MNXM87027 thioformamide thioformamide CH3NS 61 ModelSEED 0 1 0 null 0 10000000 10000000 null null null NC=S CYEBJEDOHLIWNP-UHFFFAOYSA-N InChI=1S/CH3NS/c2-1-3/h1H,(H2,2,3) THIOFORMAMIDE cpd28223 MNXM96234 THIOHYDROXIMATE-O-SULFATES THIOHYDROXIMATE-O-SULFATES null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=[S+])[N-]OS(=O)(=O)[O-] THIOHYDROXIMATE-O-SULFATES cpd28224 MNXM87040 thiol-group thiol-group CHS 45.079 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 29917;26821;29916 THIOL-GROUP cpd28225 MNXM90883 THR-tRNAs THR-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379749;379791 29180;10690;15187 C01651 trnathr THR-tRNAs cpd28226 MNXM96123 butane, 2,3,4-trihydroxy-, (R*,S*)- butane, 2,3,4-trihydroxy-, (R*,S*)- C4H8O4 120 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@@H](C=O)O)O YTBSYETUWUMLBZ-QWWZWVQMSA-N 28587;21108;4255;33947 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1 C06463 THREOSE cpd28227 MNXM13046 TNF-alpha TNF-alpha null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null TNF-alpha cpd28228 MNXM489052 6-hydroxydopa quinone 6-hydroxydopa quinone null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CC1=CC(=O)C(=CC1=O)O cpd28229 MNXM13080 trans-2-hexenol trans-2-hexenol C6H12O 100 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CCC/C=C/CO ZCHHRLHTBGRGOT-SNAWJCMRSA-N HMDB30952 InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+ TRANS-2-HEXENOL cpd28230 MNXM722842 trans-2,3-dehydroadipyl-coA trans-2,3-dehydroadipyl-coA C27H37N7O19P3S 893 ModelSEED -5 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)/C=C/CCC(=O)[O-])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O ZFXICKRXPZTFPB-KCQRSJHASA-I HMDB60392 34453;49295;71044;71163 InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/b6-4+/t15-,20-,21-,22+,26-/m1/s1 C14144 TRANS-23-DEHYDROADIPYL-COA cpd28231 MNXM51342 di-trans, poly-cis-undecaprenyl di-trans, poly-cis-undecaprenyl C55H90 751.316 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null TRANS-CIS-UNDECAPRENYL-GROUP cpd28232 MNXM683727 TRANS-D2-ENOYL-COA TRANS-D2-ENOYL-COA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O cpd28233 MNXM22130 TRANS-POLYISOPRENYL-PP TRANS-POLYISOPRENYL-PP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null TRANS-POLYISOPRENYL-PP cpd28234 MNXM22166 TRI-N-ACETYL-BETA-D-GLUCOSAMINYL TRI-N-ACETYL-BETA-D-GLUCOSAMINYL null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3NC(=O)C)O)O)O)O)O[C@H]([C@H]([C@H]2O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)O)O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O*)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C TRI-N-ACETYL-BETA-D-GLUCOSAMINYL cpd28235 MNXM87832 trichlorofluoroethene trichlorofluoroethene C2Cl3F 148 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC(=C(Cl)F)Cl LFMIQNJMJJKICW-UHFFFAOYSA-N InChI=1S/C2Cl3F/c3-1(4)2(5)6 TRICHLOROFLUOROETHENE cpd28236 MNXM87943 S-trifluoromethyl-L-homocysteine S-trifluoromethyl-L-homocysteine C5H8F3NO2S 203 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](CCSC(F)(F)F)[NH3+] YLJLTSVBCXYTQK-UHFFFAOYSA-N InChI=1S/C5H8F3NO2S/c6-5(7,8)12-2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11) TRIFLUOROMETHIONINE cpd28237 MNXM88106 TRIPEPTIDES TRIPEPTIDES null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C([C@@H](NC(=O)[C@@H]([NH3+])*)*)N[C@H](C(=O)[O-])* 47923;27138;9742 TRIPEPTIDES cpd28238 MNXM722262 tris-hydrochloride tris-hydrochloride null 158.605 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OCC(CO)(CO)[NH3+].Cl QKNYBSVHEMOAJP-UHFFFAOYSA-N InChI=1S/C4H11NO3.ClH/c5-4(1-6,2-7)3-8;/h6-8H,1-3,5H2;1H TRIS-HYDROCHLORIDE cpd28239 MNXM90755 TRP-tRNAs TRP-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379763;379774 29181;10691;15188 C01652 trnatrp TRP-tRNAs cpd28240 MNXM88236 TRYPSINOGENS TRYPSINOGENS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null TRYPSINOGENS cpd28241 MNXM88258 1-(L-threo-3,6-diamino-4-hydroxyhexanoic acid)viomycin 1-(L-threo-3,6-diamino-4-hydroxyhexanoic acid)viomycin C25H46N13O11 701 ModelSEED 3 1 0 null 0 10000000 10000000 null null null [NH3+]CC[C@H]([C@@H](CC(=O)N[C@H]1CNC(=O)[C@@H](NC(=O)/C(=C/NC(=O)N)/NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CO)CO)[C@H]1C[C@H](O)NC(=[NH2+])N1)[NH3+])O JCTPGOAHEVLZAB-PRPOONDPSA-Q InChI=1S/C25H43N13O11/c26-2-1-15(41)9(27)3-16(42)32-11-5-30-23(48)18(10-4-17(43)37-24(28)36-10)38-20(45)12(6-31-25(29)49)33-21(46)13(7-39)35-22(47)14(8-40)34-19(11)44/h6,9-11,13-15,17-18,39-41,43H,1-5,7-8,26-27H2,(H,30,48)(H,32,42)(H,33,46)(H,34,44)(H,35,47)(H,38,45)(H3,28,36,37)(H3,29,31,49)/p+3/b12-6-/t9-,10-,11+,13+,14+,15-,17+,18+/m1/s1 TUBERACTINOMYCIN-A cpd28242 MNXM88259 (R)-6-[L-2-(2-amino-1,4,5,6-tetrahydro-4-pyrimidinyl)glycine]viomycin (R)-6-[L-2-(2-amino-1,4,5,6-tetrahydro-4-pyrimidinyl)glycine]viomycin C25H46N13O9 669 ModelSEED 3 1 0 null 0 10000000 10000000 null null null [NH3+]CCC[C@@H](CC(=O)N[C@H]1CNC(=O)[C@@H](NC(=O)/C(=C/NC(=O)N)/NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CO)CO)[C@H]1CCNC(=[NH2+])N1)[NH3+] IJLXXTHFOUHWGE-XGRXGJMSSA-Q InChI=1S/C25H43N13O9/c26-4-1-2-11(27)6-17(41)33-13-7-31-23(46)18(12-3-5-30-24(28)37-12)38-20(43)14(8-32-25(29)47)34-21(44)15(9-39)36-22(45)16(10-40)35-19(13)42/h8,11-13,15-16,18,39-40H,1-7,9-10,26-27H2,(H,31,46)(H,33,41)(H,34,44)(H,35,42)(H,36,45)(H,38,43)(H3,28,30,37)(H3,29,32,47)/p+3/b14-8-/t11-,12+,13-,15-,16-,18-/m0/s1 TUBERACTINOMYCIN-O cpd28243 MNXM722333 TYR-tRNAs TYR-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28244 MNXM21985 Tau-proteins Tau-proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C01867 Tau-proteins cpd28245 MNXM21999 Teichoic-Acid Teichoic-Acid null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@H](COP(=O)(O[C@@H]1[C@@H](CO)O[C@H]([C@H]([C@H]1O)NC(=O)C)O[CH]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)NC(=O)C)OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[O-])O Teichoic-Acid cpd28246 MNXM12981 Teichoic-P-Gro Teichoic-P-Gro null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@H](COP(=O)(OC[C@H](COP(=O)(O[C@@H]1[C@@H](CO)O[C@H]([C@H]([C@H]1O)NC(=O)C)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)NC(=O)C)OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[O-])O)[O-])O Teichoic-P-Gro cpd28247 MNXM12982 Teichoic-P-Gro-Glc Teichoic-P-Gro-Glc null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OC[C@@H](O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)COP(=O)(OC[C@H](COP(=O)(O[C@@H]1[C@@H](CO)O[C@H]([C@H]([C@H]1O)NC(=O)C)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)NC(=O)C)OP(=O)(OP(=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)[O-])[O-])[O-])O)[O-] Teichoic-P-Gro-Glc cpd28248 MNXM683442 Teichoic-peptidoglycan Teichoic-peptidoglycan null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28249 MNXM97439 Terminal-Olefins Terminal-Olefins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C=C Terminal-Olefins cpd28250 MNXM84002 Tetrapeptides Tetrapeptides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C([CH](NC(=O)[CH](NC(=O)[CH]([NH3+])*)*)*)N[CH](C(=O)[O-])* 48030;26931;9500 C01960 Tetrapeptides cpd28251 MNXM22034 Tetrasaccharides-with-repeating-units Tetrasaccharides-with-repeating-units null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Tetrasaccharides-with-repeating-units cpd28252 MNXM13022 Thalian-diols Thalian-diols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C/C(=C\CC[C@H]([C@@]1(C)[CH](*)[CH](C2=C1[CH](*)[CH](*)[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)*)C)/CCC=C(C)C 73157 Thalian-diols cpd28253 MNXM13028 Thi-S Thi-S C4H7N2O3R 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Thi-S cpd28254 MNXM683579 ThiF-Proteins ThiF-Proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28255 MNXM683581 ThiI-L-cysteine ThiI-L-cysteine C3H6NOR2S 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CS cpd28256 MNXM683582 ThiI-S-sulfanylcysteine ThiI-S-sulfanylcysteine C3H6NOR2S2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null SSC[C@@H](C(=O)*)[NH2+]* cpd28257 MNXM683606 ThiS-ThiF-disulfides ThiS-ThiF-disulfides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28258 MNXM683607 ThiS-ThiI-disulfides ThiS-ThiI-disulfides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28259 MNXM9152 Thiocarboxyadenylated-ThiS-Proteins Thiocarboxyadenylated-ThiS-Proteins C4N2O2H7SR 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null ThiS-CoASH-proteins cpd28260 MNXM13032 Thiocarboxylated-MPT-synthases Thiocarboxylated-MPT-synthases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Thiocarboxylated-MPT-synthases cpd28261 MNXM22048 Thioglucosides Thioglucosides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *S[C@@H]1O[C@H](CO)[CH]([C@@H]([CH]1O)O)O 9553;13695 C02085 Thioglucosides cpd28262 MNXM683597 Thiols Thiols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *S cpd28263 MNXM1413 Thiopurine-Methylethers Thiopurine-Methylethers null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CSc1ncnc2c1nc[nH]2 UIJIQXGRFSPYQW-UHFFFAOYSA-N HMDB60412 158611;76384 28279;26973;29131;9564 InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) C16614 Thiopurine-Methylethers cpd28264 MNXM1156 Thiopurines Thiopurines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null S=c1[nH]cnc2c1[nH]cn2 GLVAUDGFNGKCSF-UHFFFAOYSA-N HMDB15167 158619;33153 2208;50667;94796 InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) C01756;C02380 6mpur CPD-15916;Thiopurines cpd28265 MNXM13038 Thrombins Thrombins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 9574 C00752 Thrombins cpd28266 MNXM9155 Thyroglobulin-3-5-diiodotyrosines Thyroglobulin-3-5-diiodotyrosines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)Cc1cc(I)c(c(c1)I)O Thyroglobulin-3-5-diiodotyrosines cpd28267 MNXM9156 Thyroglobulin-3-iodotyrosines Thyroglobulin-3-iodotyrosines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)Cc1ccc(c(c1)I)O Thyroglobulin-3-iodotyrosines cpd28268 MNXM13041 Thyroglobulin-L-thyroxines Thyroglobulin-L-thyroxines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O C16729 Thyroglobulin-L-thyroxines cpd28269 MNXM22083 Thyroglobulin-L-tyrosines Thyroglobulin-L-tyrosines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)Cc1ccc(cc1)O C16733 Thyroglobulin-L-tyrosines cpd28270 MNXM13040 Thyroglobulin-aminoacrylates Thyroglobulin-aminoacrylates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *NC(=C)C(=O)* 80694 C16734 Thyroglobulin-aminoacrylates cpd28271 MNXM165183 Thyroglobulin-triiodothyronines Thyroglobulin-triiodothyronines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O Thyroglobulin-triiodothyronines cpd28272 MNXM683722 Trans-3-enoyl-CoAs Trans-3-enoyl-CoAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null */C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O cpd28273 MNXM6456 Trans-D2-decenoyl-ACPs Trans-D2-decenoyl-ACPs C21H38N2O8PRS 10000000 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null Trans-D2-decenoyl-ACPs cpd28274 MNXM13130 Trans-D2-hexacos-2-enoyl-ACPs Trans-D2-hexacos-2-enoyl-ACPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Trans-D2-hexacos-2-enoyl-ACPs cpd28275 MNXM13132 Trans-D3-cis-D5-dodecenoyl-ACPs Trans-D3-cis-D5-dodecenoyl-ACPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Trans-D3-cis-D5-dodecenoyl-ACPs cpd28276 MNXM13133 Trans-D3-cis-D7-tetradecenoyl-ACPs Trans-D3-cis-D7-tetradecenoyl-ACPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Trans-D3-cis-D7-tetradecenoyl-ACPs cpd28277 MNXM13134 Trans-D3-cis-D9-hexadecenoyl-ACPs Trans-D3-cis-D9-hexadecenoyl-ACPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Trans-D3-cis-D9-hexadecenoyl-ACPs cpd28278 MNXM722171 Triacylglycerols Triacylglycerols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C(=O)OC(COC(=O)*)COC(=O)* cpd28279 MNXM22185 Trinucleotides Trinucleotides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Trinucleotides cpd28280 MNXM22258 Tropomyocins Tropomyocins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Tropomyocins cpd28281 MNXM13195 Truncated-Limit-Dextrins Truncated-Limit-Dextrins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[CH]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O Truncated-Limit-Dextrins cpd28282 MNXM96321 Tubulin-L-Lysine Tubulin-L-Lysine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CCCC[NH3+] Tubulin-L-Lysine cpd28283 MNXM22279 Tubulin-acetyl-L-lysine Tubulin-acetyl-L-lysine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CCCCNC(=O)C C04149 Tubulin-acetyl-L-lysine cpd28284 MNXM22282 Tubulins Tubulins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Tubulins cpd28285 MNXM22286 TusE-L-cysteine TusE-L-cysteine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)CS TusE-L-cysteine cpd28286 MNXM22287 TusE-S-sulfanylcysteine TusE-S-sulfanylcysteine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null SSC[C@@H](C(=O)*)[NH2+]* TusE-S-sulfanylcysteine cpd28287 MNXM22297 Type-1-transmemberane-domains Type-1-transmemberane-domains null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Type-1-transmemberane-domains cpd28288 MNXM22305 Tyrosinated-Tubulins Tyrosinated-Tubulins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Tyrosinated-Tubulins cpd28289 MNXM22309 Tyrosine-3-monooxygenases Tyrosine-3-monooxygenases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Tyrosine-3-monooxygenases cpd28290 MNXM723089 ubiquinone-2 ubiquinone-2 C19H26O4 318 ModelSEED 0 1 0 null 0 10000000 10000000 null null null COC1=C(OC)C(=O)[CH](/C(=C\C=C(\CCC=C(C)C)/C)/C1=O)C SQQWBSBBCSFQGC-JLHYYAGUSA-N HMDB06709 46372 InChI=1S/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3/b13-10+ UBIQUINONE-2 cpd28291 MNXM22317 UBIQUITINN-CALMODULIN UBIQUITINN-CALMODULIN null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C03330 cpd28292 MNXM88434 UDP-D-xylulose UDP-D-xylulose C14H20N2O16P2 536 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OCC(=O)[C@@H]([C@H](COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-])O)O ALSUIPRIPTVBJJ-HSVAUYOBSA-L InChI=1S/C14H22N2O16P2/c17-3-6(18)10(21)7(19)4-29-33(25,26)32-34(27,28)30-5-8-11(22)12(23)13(31-8)16-2-1-9(20)15-14(16)24/h1-2,7-8,10-13,17,19,21-23H,3-5H2,(H,25,26)(H,27,28)(H,15,20,24)/p-2/t7-,8+,10-,11+,12+,13+/m0/s1 UDP-D-XYLULOSE cpd28293 MNXM722710 UDP-GLUCOSE UDP-GLUCOSE C15H22N2O17P2 566 ModelSEED -2 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[CH](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O)O HSCJRCZFDFQWRP-RDKQLNKOSA-L HMDB60079 173594;29410;744227 18066;13498;13505;22103;27234;28532;9845;9895;46229;42885;46228;52249;58367;58885 InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-2/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m1/s1 C00029 udpg CPD-12575 cpd28294 MNXM5976 UDP-L-ARABINOSE UDP-L-ARABINOSE C14H20N2O16P2 536 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[CH]2OC[C@@H]([C@@H]([C@H]2O)O)O)[O-])[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O DQQDLYVHOTZLOR-IAZOVDBXSA-L HMDB12303 17983;13491;22106;9814;58341;61455;61457 InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1 C00935 udparab CPD-12513;UDP-L-ARABINOSE cpd28296 MNXM5982 UDP-sugar UDP-sugar null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-] 744229;744234 17297;13500;22135;9840 C05227 UDP-sugar cpd28297 MNXM0 UNKNOWN UNKNOWN null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 23367;59999 UNKNOWN cpd28298 MNXM22405 URIDYLYL-PROTEIN-PII URIDYLYL-PROTEIN-PII null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null URIDYLYL-PROTEIN-PII cpd28299 MNXM22409 UV UV null 0 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null UV-Light cpd28300 MNXM202 Ubiquinols Ubiquinols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C/C(=C/Cc1c(C)c(O)c(c(c1O)OC)OC)/C 17976;15278;27182;9851 Ubiquinols cpd28301 MNXM176 Ubiquinones Ubiquinones null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C/C(=C/C=C/1\[CH](C)C(=O)C(=C(C1=O)OC)OC)/C 16389;15279;27186;9852 Ubiquinones cpd28302 MNXM722352 Ubiquitin-C-terminal-thioesters Ubiquitin-C-terminal-thioesters null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28303 MNXM722353 Ubiquitins Ubiquitins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28304 MNXM9214 Unspecified-Degradation-Products Unspecified-Degradation-Products null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Unspecified-Degradation-Products cpd28305 MNXM22380 Unstable-RecA-Filament-DNA-Complex Unstable-RecA-Filament-DNA-Complex null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Unstable-RecA-Filament-DNA-Complex cpd28306 MNXM722396 Unstaurated-Sugars Unstaurated-Sugars null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28307 MNXM96151 Unsulfurated-Sulfur-Acceptors Unsulfurated-Sulfur-Acceptors R 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null * Unsulfurated-Sulfur-Acceptors cpd28308 MNXM22385 Uracil16-in-tRNAs Uracil16-in-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)[O-] Uracil16-in-tRNAs cpd28309 MNXM22386 Uracil17-in-tRNAs Uracil17-in-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)[O-] Uracil17-in-tRNAs cpd28310 MNXM22388 Uracil20-in-tRNAs Uracil20-in-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)[O-] Uracil20-in-tRNAs cpd28311 MNXM22389 Uracil20a-in-tRNAs Uracil20a-in-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)[O-] Uracil20a-in-tRNAs cpd28312 MNXM22390 Uracil20b-in-tRNAs Uracil20b-in-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)[O-] Uracil20b-in-tRNAs cpd28313 MNXM22391 Uracil47-in-tRNAs Uracil47-in-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)[O-] Uracil47-in-tRNAs cpd28314 MNXM13240 Uridine2479-in-23S-rRNA Uridine2479-in-23S-rRNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)[O-] Uridine2479-in-23S-rRNA cpd28315 MNXM169403 Uridine31-in-tRNA Uridine31-in-tRNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)[O-] Uridine31-in-tRNA cpd28316 MNXM13241 Uridine32-in-tRNA Uridine32-in-tRNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)[O-] Uridine32-in-tRNA cpd28317 MNXM13242 Uridine44-in-tRNA-Ser Uridine44-in-tRNA-Ser null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)[O-] Uridine44-in-tRNA-Ser cpd28318 MNXM90885 VAL-tRNAs VAL-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 379735;379793 29183;10694;15191 C01653 trnaval VAL-tRNAs cpd28319 MNXM722462 VC0771-MONOMER VC0771-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28320 MNXM13258 VERY-LONG-CHAIN-FATTY-ACYL-COA VERY-LONG-CHAIN-FATTY-ACYL-COA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O=C(NCCSC(=O)*)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O 5695971;5696003 61910 VERY-LONG-CHAIN-FATTY-ACYL-COA cpd28321 MNXM88916 2-indolinone, 3-(2-(5-hydroxyindol-3-yl)-5-oxo-2-pyrrolin-4-ylidene)- 2-indolinone, 3-(2-(5-hydroxyindol-3-yl)-5-oxo-2-pyrrolin-4-ylidene)- C20H13N3O3 343 ModelSEED 0 1 0 null 0 10000000 10000000 null null null Oc1ccc2c(c1)c(c[nH]2)C1=C/C(=C/2\C(=O)Nc3c2cccc3)/C(=O)N1 XAPNKXIRQFHCHN-QGOAFFKASA-N 131914 InChI=1S/C20H13N3O3/c24-10-5-6-15-12(7-10)14(9-21-15)17-8-13(19(25)23-17)18-11-3-1-2-4-16(11)22-20(18)26/h1-9,21,24H,(H,22,26)(H,23,25)/b18-13+ C21136 VIOLACEIN cpd28322 MNXM22413 Val-tRNA1-Adenine37 Val-tRNA1-Adenine37 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N)[O-] Val-tRNA1-Adenine37 cpd28323 MNXM22414 Val-tRNA1-N6-MeAdenine37 Val-tRNA1-N6-MeAdenine37 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(O*)[O-])COP(=O)(O*)[O-] Val-tRNA1-N6-MeAdenine37 cpd28324 MNXM163603 Very-Long-Chain-3-Hydroxyacyl-CoAs Very-Long-Chain-3-Hydroxyacyl-CoAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O)O C20878 Very-Long-Chain-3-Hydroxyacyl-CoAs cpd28325 MNXM2420 Very-Long-Chain-Alcohols Very-Long-Chain-Alcohols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CO Very-Long-Chain-Alcohols cpd28326 MNXM96241 Very-Long-Chain-Aldehydes Very-Long-Chain-Aldehydes null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C=O Very-Long-Chain-Aldehydes cpd28327 MNXM163004 Very-Long-Chain-Trans-23-Dehydroacyl-CoA Very-Long-Chain-Trans-23-Dehydroacyl-CoA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O C20879 Very-Long-Chain-Trans-23-Dehydroacyl-CoA cpd28328 MNXM97441 Very-Long-Chain-oxoacyl-CoAs Very-Long-Chain-oxoacyl-CoAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O Very-Long-Chain-oxoacyl-CoAs cpd28329 MNXM163725 Very-long-Chain-234-Saturated-acyl-CoAs Very-long-Chain-234-Saturated-acyl-CoAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O 90731 Very-long-Chain-234-Saturated-acyl-CoAs cpd28330 MNXM9232 VibB VibB null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null VibB cpd28331 MNXM9233 VibF VibF null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null VibF cpd28332 MNXM722516 Vitamins-B12 Vitamins-B12 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28333 MNXM4877 Von-Willebrand-Factor Von-Willebrand-Factor null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Von-Willebrand-Factor cpd28334 MNXM88305 W+6 W+6 W 1 ModelSEED 6 1 0 null 0 10000000 10000000 null null null [W+6] FZFRVZDLZISPFJ-UHFFFAOYSA-N 49955;30515;49954 InChI=1S/W/q+6 W+6 cpd28335 MNXM722533 Wax-Esters Wax-Esters null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *COC(=O)* cpd28336 MNXM90200 Gal Gal null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 1605637;188995;29590 cpd28337 MNXM525889 Glc Glc null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28338 MNXM113953 x-dglc-HEX-1:5 x-dglc-HEX-1:5 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null X-DGLC-HEX-1:5 cpd28339 MNXM722564 x-dgro-dgal-NON-2:6 x-dgro-dgal-NON-2:6 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28340 MNXM531668 Man Man null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28341 MNXM89112 x-dman-HEX-1:5 x-dman-HEX-1:5 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null X-DMAN-HEX-1:5 cpd28342 MNXM113989 Xyl Xyl null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 18222;10085;15332;27348;33944;46500 cpd28343 MNXM53947 Fuc Fuc null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 33984;24118;5182 cpd28344 MNXM1683 x-phosphate-group x-phosphate-group HO3P 79.98 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null ABLZXFCXXLZCGV-UHFFFAOYSA-L HMDB01443 16215;14820;39856;8154;26066;29258;29259;33462;36361;26081;29196;44976;26067;45064;29197;45060 InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-2 C06701 ppt CPD-12755;CPD-12756;PHOSPHONATE;X-PHOSPHATE-GROUP cpd28345 MNXM51184 x-pyrophosphate-group x-pyrophosphate-group O5P2 141.945 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null XQRLCLUYWUNEEH-UHFFFAOYSA-L 29205;29262;33463 InChI=1S/H4O5P2/c1-6(2)5-7(3)4/h6-7H,(H,1,2)(H,3,4)/p-2 X-PYROPHOSPHATE-GROUP cpd28346 MNXM89133 xanthate xanthate C3H5OS2 122 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [S-]C(=S)OCC ZOOODBUHSVUZEM-UHFFFAOYSA-M InChI=1S/C3H6OS2/c1-2-4-3(5)6/h2H2,1H3,(H,5,6)/p-1 XANTHATE cpd28347 MNXM22463 XLFG-Xyloglucans XLFG-Xyloglucans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O*)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@H]2OC[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](O)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O)O)O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO[C@H]2OC[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](O)[C@@H]([C@@H]([C@H]2O)O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O*)O)O XLFG-Xyloglucans cpd28348 MNXM6991 Xanthan Xanthan null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O[C@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@@H]3COC(O[C@H]3[C@@H]([C@@H]2O)O)(C)C(=O)[O-])O)O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)*)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H]2COC(O[C@H]2[C@@H]([C@@H]1O)O)(C)C(=O)[O-])O)O)*)O)O GJCOSYZMQJWQCA-UHFFFAOYSA-N HMDB29923 10057;36441;36442 InChI=1S/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2 C01464 Xanthan cpd28349 MNXM22460 Xanthine-dehydrogenases Xanthine-dehydrogenases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Xanthine-dehydrogenases cpd28350 MNXM22461 Xanthine-oxidases Xanthine-oxidases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Xanthine-oxidases cpd28351 MNXM96994 Xenobiotic Xenobiotic null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 1467459 Xenobiotic cpd28352 MNXM22465 Xyl-Glc-EGF-like-domain Xyl-Glc-EGF-like-domain null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Xyl-Glc-EGF-like-domain cpd28353 MNXM9242 Xylans Xylans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 37166;10077;27335 Xylans cpd28354 MNXM22469 Xylogalacturonan Xylogalacturonan null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O[C@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@H]1O)O)*)C(=O)[O-])O[C@@H]1[C@H](O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@@H](O)[C@H](O[C@@H]1C(=O)[O-])* 27343 Xylogalacturonan cpd28355 MNXM5334 Xyloglucan Xyloglucan null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@H]1[C@@H](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](CO[C@H]4OC[C@H]([C@@H]([C@H]4O*)O)O)O[C@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@H]([C@@H]([C@H]3O)O)O*)[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H](CO[C@H]3OC[C@H]([C@@H]([C@H]3O*)O)O)[C@H]([C@@H]([C@H]2O)O)O*)O)O)OC[C@H]([C@@H]1O)O 18233;10081;15330;27344 C00807 Xyloglucan cpd28356 MNXM7883 Xyloglucan-oligosaccharides Xyloglucan-oligosaccharides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[CH]1[CH](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](CO[CH]4OC[CH]([C@@H]([CH]4O*)O)O)O[C@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H](CO[CH]3OC[CH]([C@@H]([CH]3O*)O)O)[C@H]([C@@H]([C@H]2O)O)O)O)O)OC[CH]([C@@H]1O)O Xyloglucan-oligosaccharides cpd28357 MNXM169423 Xyloglucan-tetraose Xyloglucan-tetraose null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[CH]1[CH](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](CO[CH]4OC[CH]([C@@H]([CH]4O*)O)O)O[C@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H](CO[CH]3OC[CH]([C@@H]([CH]3O*)O)O)[C@H]([C@@H]([C@H]2O)O)O)O)O)OC[CH]([C@@H]1O)O Xyloglucan-tetraose cpd28358 MNXM13273 Xyloglucans-Galactose-2 Xyloglucans-Galactose-2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1[C@@H](CO[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO[C@H]2OC[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](O)[C@@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)O* Xyloglucans-Galactose-2 cpd28359 MNXM9244 Xyloglucans-Galactose-23 Xyloglucans-Galactose-23 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1[C@@H](CO[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO[C@H]2OC[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](O)[C@@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO[C@H]2OC[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](O)[C@@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)O* Xyloglucans-Galactose-23 cpd28360 MNXM13274 Xyloglucans-Galactose-3 Xyloglucans-Galactose-3 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1[C@@H](CO[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO[C@H]2OC[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](O)[C@@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)O* Xyloglucans-Galactose-3 cpd28361 MNXM9245 Xyloglucans-Xylose Xyloglucans-Xylose null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1[C@@H](CO[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)O* Xyloglucans-Xylose cpd28362 MNXM22473 YHAV-DEGRADATION-SUBSTRATE-MRNA YHAV-DEGRADATION-SUBSTRATE-MRNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null YHAV-DEGRADATION-SUBSTRATE-MRNA cpd28363 MNXM22474 YHAV-DEGRADATION-SUBSTRATE-RRNA YHAV-DEGRADATION-SUBSTRATE-RRNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null YHAV-DEGRADATION-SUBSTRATE-RRNA cpd28364 MNXM162221 (1-Hydroxy-2-imidazol-1-ylethylidene)diphosphonic acid (1-Hydroxy-2-imidazol-1-ylethylidene)diphosphonic acid C5H8N2O7P2 272 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]P(=O)(C(P(=O)(O)[O-])(Cn1cncc1)O)O XRASPMIURGNCCH-UHFFFAOYSA-K HMDB14543 46557 InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)/p-3 ZOLEDRONATE cpd28365 MNXM97691 a-fucose-sulfate a-fucose-sulfate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null a-fucose-sulfate cpd28366 MNXM17995 a-galctotetrose a-galctotetrose null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null a-galctotetrose cpd28367 MNXM97692 a-glycopeptide-D-mannosyl-Nsup4sup-N-ace a-glycopeptide-D-mannosyl-Nsup4sup-N-ace null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null a-glycopeptide-D-mannosyl-Nsup4sup-N-ace cpd28368 MNXM490923 a-lipid-moiety a-lipid-moiety null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28369 MNXM15434 a-poly-gamma-glutamylcysteine-beta-alani a-poly-gamma-glutamylcysteine-beta-alani null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null a-poly-gamma-glutamylcysteine-beta-alani cpd28370 MNXM15435 a-precursor-of-large-subunit-of-hydrogen a-precursor-of-large-subunit-of-hydrogen null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null a-precursor-of-large-subunit-of-hydrogen cpd28371 MNXM15695 active-TNF active-TNF null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null active-TNF cpd28372 MNXM6165 alpha-N-Peptidyl-LGlutamate alpha-N-Peptidyl-LGlutamate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)[O-])CCC(=O)[O-] 16401;10315;12292;22437 C03904 alpha-N-Peptidyl-LGlutamate cpd28373 MNXM491358 alpha-meroacyl-pks13 alpha-meroacyl-pks13 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28374 MNXM491359 alpha-meroacyl-pks13-ks alpha-meroacyl-pks13-ks null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28375 MNXM16122 apo-Transcarboxylases apo-Transcarboxylases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C04736 apo-Transcarboxylases cpd28376 MNXM16120 apo-malonate-decarboxylases apo-malonate-decarboxylases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null apo-malonate-decarboxylases cpd28377 MNXM491699 b-D-mannosyl-R b-D-mannosyl-R null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O cpd28378 MNXM10765 a 3-hydroxy cis delta5-dodecenoyl-[acp] a 3-hydroxy cis delta5-dodecenoyl-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null b-Hydroxy-cis-D5-dodecenoyl-ACPs cpd28379 MNXM10766 a 3-oxo-cis-delta5-dodecenoyl-[acp] a 3-oxo-cis-delta5-dodecenoyl-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null b-Keto-cis-D5-dodecenoyl-ACPs cpd28380 MNXM63436 beta-Acetylgalactosaminides beta-Acetylgalactosaminides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O 28451;21577;7167 beta-Acetylgalactosaminides cpd28381 MNXM16350 big-endothelin big-endothelin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80239 C16009 big-endothelin cpd28382 MNXM16524 carbo-me-ur-34-tRNA carbo-me-ur-34-tRNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cc(CC(=O)[O-])c(=O)[nH]c1=O)[O-] carbo-me-ur-34-tRNA cpd28383 MNXM10978 a cis-methoxy-C59-meroacyl-[acp] a cis-methoxy-C59-meroacyl-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-19-CP-37-Mex-38-Me-C59-ACPs cpd28384 MNXM10983 a cis-keto-C60-meroacyl-[acp] a cis-keto-C60-meroacyl-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-21-CP-39-keto-40-Me-C60-ACPs cpd28385 MNXM16716 cis-5-enoyl-CoA cis-5-enoyl-CoA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null */C=C\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O cis-5-enoyl-CoA cpd28386 MNXM8435 a cis-delta19-37-hydroxy-38-methyl-C57:1-[acp] a cis-delta19-37-hydroxy-38-methyl-C57:1-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-D19-37-OH-38-Me-C57-1-ACPs cpd28387 MNXM8436 a cis-delta21-39-hydroxy-40-methyl-C59:1-[acp] a cis-delta21-39-hydroxy-40-methyl-C59:1-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-D21-39-OH-40-Me-C59-1-ACPs cpd28388 MNXM11011 a C52-alpha-meroacyl-[acp] a C52-alpha-meroacyl-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-19-31-dicyclopropyl-C52-ACPs cpd28389 MNXM11012 a cis,cis-delta11,23-3-hydroxyC42:2-[acp] a cis,cis-delta11,23-3-hydroxyC42:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D11-23-3-hydroxyC42-2-ACPs cpd28390 MNXM11013 a cis,cis-delta11,23-3-oxo-C42:2-[acp] a cis,cis-delta11,23-3-oxo-C42:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D11-23-3-oxo-C42-2-ACPs cpd28391 MNXM11014 a cis,cis-delta11,23-C42:2-[acp] a cis,cis-delta11,23-C42:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D11-23-C42-2-ACPs cpd28392 MNXM11015 a cis,cis-delta11,29-3-hydroxyC48:2-[acp] a cis,cis-delta11,29-3-hydroxyC48:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D11-29-3-hydroxyC48-2-ACPs cpd28393 MNXM11016 a cis,cis-delta11,29-3-oxo-C48:2-[acp] a cis,cis-delta11,29-3-oxo-C48:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D11-29-3-oxo-C48-2-ACPs cpd28394 MNXM11017 a cis,cis-delta11,29-C48:2-[acp] a cis,cis-delta11,29-C48:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D11-29-C48-2-ACPs cpd28395 MNXM11018 a cis,cis-delta13,25-3-hydroxyC44:2-[acp] a cis,cis-delta13,25-3-hydroxyC44:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D13-25-3-hydroxyC44-2-ACPs cpd28396 MNXM11019 a cis,cis-delta13,25-3-oxo-C44:2-[acp] a cis,cis-delta13,25-3-oxo-C44:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D13-25-3-oxo-C44-2-ACPs cpd28397 MNXM11020 a cis,cis-delta13,25-C44:2-[acp] a cis,cis-delta13,25-C44:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D13-25-C44-2-ACPs cpd28398 MNXM11021 a cis,cis-delta13,31-3-hydroxyC50:2-[acp] a cis,cis-delta13,31-3-hydroxyC50:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D13-31-3-hydroxyC50-2-ACPs cpd28399 MNXM11022 a cis,cis-delta13,31-3-oxo-C50:2-[acp] a cis,cis-delta13,31-3-oxo-C50:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D13-31-3-oxo-C50-2-ACPs cpd28400 MNXM11023 a cis,cis-delta13,31-C50:2-[acp] a cis,cis-delta13,31-C50:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D13-31-C50-2-ACPs cpd28401 MNXM11024 a cis,cis-delta15,27-3-hydroxyC46:2-[acp] a cis,cis-delta15,27-3-hydroxyC46:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D15-27-3-hydroxyC46-2-ACPs cpd28402 MNXM11025 a cis,cis-delta15,27-3-oxo-C46:2-[acp] a cis,cis-delta15,27-3-oxo-C46:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D15-27-3-oxo-C46-2-ACPs cpd28403 MNXM11026 a cis,cis-delta15,27-C46:2-[acp] a cis,cis-delta15,27-C46:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D15-27-C46-2-ACPs cpd28404 MNXM11027 a cis,cis-delta15,33-3-hydroxyC52:2-[acp] a cis,cis-delta15,33-3-hydroxyC52:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D15-33-3-hydroxyC52-2-ACPs cpd28405 MNXM11028 a cis,cis-delta15,33-3-oxo-C52:2-[acp] a cis,cis-delta15,33-3-oxo-C52:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D15-33-3-oxo-C52-2-ACPs cpd28406 MNXM11029 a cis,cis-delta15,33-C52:2-[acp] a cis,cis-delta15,33-C52:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D15-33-C52-2-ACPs cpd28407 MNXM11030 a cis,cis-delta17,29-3-hydroxyC48:2-[acp] a cis,cis-delta17,29-3-hydroxyC48:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D17-29-3-hydroxyC48-2-ACPs cpd28408 MNXM11031 a cis,cis-delta17,29-3-oxo-C48:2-[acp] a cis,cis-delta17,29-3-oxo-C48:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D17-29-3-oxo-C48-2-ACPs cpd28409 MNXM11032 a cis,cis-delta17,29-C48:2-[acp] a cis,cis-delta17,29-C48:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D17-29-C48-2-ACPs cpd28410 MNXM11033 a cis,cis-delta17,35-3-hydroxyC54:2-[acp] a cis,cis-delta17,35-3-hydroxyC54:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D17-35-3-hydroxyC54-2-ACPs cpd28411 MNXM11034 a cis,cis-delta17,35-3-oxo-C54:2-[acp] a cis,cis-delta17,35-3-oxo-C54:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D17-35-3-oxo-C54-2-ACPs cpd28412 MNXM11035 a cis,cis-delta17,35-C54:2-[acp] a cis,cis-delta17,35-C54:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D17-35-C54-2-ACPs cpd28413 MNXM11036 a cis,cis-delta19,31-3-hydroxyC50:2-[acp] a cis,cis-delta19,31-3-hydroxyC50:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D19-31-3-hydroxyC50-2-ACPs cpd28414 MNXM11037 a cis,cis-delta19,31-3-oxo-C50:2-[acp] a cis,cis-delta19,31-3-oxo-C50:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D19-31-3-oxo-C50-2-ACPs cpd28415 MNXM11038 a cis,cis-delta19,31-C50:2-[acp] a cis,cis-delta19,31-C50:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D19-31-C50-2-ACPs cpd28416 MNXM11039 a cis,cis-delta19,37-3-hydroxy-C56:2-[acp] a cis,cis-delta19,37-3-hydroxy-C56:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D19-37-3-hydroxyC56-2-ACPs cpd28417 MNXM11040 a cis,cis-delta19,37-3-oxo-C56:2-[acp] a cis,cis-delta19,37-3-oxo-C56:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D19-37-3-oxo-C56-2-ACPs cpd28418 MNXM8431 a cis,cis-delta19-37-C56:2-[acp] a cis,cis-delta19-37-C56:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D19-37-C56-2-ACPs cpd28419 MNXM11041 a cis,cis-delta21,39-3-hydroxyC58:2-[acp] a cis,cis-delta21,39-3-hydroxyC58:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D21-39-3-hydroxyC58-2-ACPs cpd28420 MNXM11042 a cis,cis-delta21,39-3-oxo-C58:2-[acp] a cis,cis-delta21,39-3-oxo-C58:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D21-39-3-oxo-C58-2-ACPs cpd28421 MNXM11043 a cis,cis-delta21,39-C58:2-[acp] a cis,cis-delta21,39-C58:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D21-39-C58-2-ACPs cpd28422 MNXM11044 a cis,cis-delta3,15-C34:2-[acp] a cis,cis-delta3,15-C34:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D3-15-C34-2-ACPs cpd28423 MNXM11045 a cis,cis-delta3,21-C40:2-[acp] a cis,cis-delta3,21-C40:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D3-21-C40-2-ACPs cpd28424 MNXM11046 a cis,cis-delta5,17-3-hydroxyC36:2[acp] a cis,cis-delta5,17-3-hydroxyC36:2[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D5-17-3-hydroxyC36-2-ACPs cpd28425 MNXM11047 a cis,cis-delta5,17-3-oxo-C36:2-[acp] a cis,cis-delta5,17-3-oxo-C36:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D5-17-3-oxo-C36-2-ACPs cpd28426 MNXM11048 a cis,cis-delta5,17-C36:2-[acp] a cis,cis-delta5,17-C36:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D5-17-C36-2-ACPs cpd28427 MNXM11049 a cis,cis-delta5,23-3-hydroxyC42:2-[acp] a cis,cis-delta5,23-3-hydroxyC42:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D5-23-3-hydroxyC42-2-ACPs cpd28428 MNXM11050 a cis,cis-delta5,23-3-oxo-C42:2-[acp] a cis,cis-delta5,23-3-oxo-C42:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D5-23-3-oxo-C42-2-ACPs cpd28429 MNXM11051 a cis,cis-delta5,23-C42:2-[acp] a cis,cis-delta5,23-C42:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D5-23-C42-2-ACPs cpd28430 MNXM11052 a cis,cis-delta7,19-3-hydroxyC38:2-[acp] a cis,cis-delta7,19-3-hydroxyC38:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D7-19-3-hydroxyC38-2-ACPs cpd28431 MNXM11053 a cis,cis-delta7,19-3-oxo-C38:2-[acp] a cis,cis-delta7,19-3-oxo-C38:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D7-19-3-oxo-C38-2-ACPs cpd28432 MNXM11054 a cis,cis-delta7,19-C38:2-[acp] a cis,cis-delta7,19-C38:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D7-19-C38-2-ACPs cpd28433 MNXM11055 a cis,cis-delta7,25-3-hydroxyC44:2-[acp] a cis,cis-delta7,25-3-hydroxyC44:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D7-25-3-hydroxyC44-2-ACPs cpd28434 MNXM11056 a cis,cis-delta7,25-3-oxo-C44:2-[acp] a cis,cis-delta7,25-3-oxo-C44:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D7-25-3-oxo-C44-2-ACPs cpd28435 MNXM11057 a cis,cis-delta7,25-C44:2-[acp] a cis,cis-delta7,25-C44:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D7-25-C44-2-ACPs cpd28436 MNXM11058 a cis,cis-delta9,21-3-hydroxyC40:2-[acp] a cis,cis-delta9,21-3-hydroxyC40:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D9-21-3-hydroxyC40-2-ACPs cpd28437 MNXM11059 a cis,cis-delta9,21-3-oxo-C40:2-[acp] a cis,cis-delta9,21-3-oxo-C40:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D9-21-3-oxo-C40-2-ACPs cpd28438 MNXM11060 a cis,cis-delta9,21-C40:2-[acp] a cis,cis-delta9,21-C40:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D9-21-C40-2-ACPs cpd28439 MNXM11061 a cis,cis-delta9,27-3-hydroxyC46:2-[acp] a cis,cis-delta9,27-3-hydroxyC46:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D9-27-3-hydroxyC46-2-ACPs cpd28440 MNXM11062 a cis,cis-delta9,27-3-oxo-C46:2-[acp] a cis,cis-delta9,27-3-oxo-C46:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D9-27-3-oxo-C46-2-ACPs cpd28441 MNXM11063 a cis,cis-delta9,27-C46:2-[acp] a cis,cis-delta9,27-C46:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-cis-D9-27-C46-2-ACPs cpd28442 MNXM11072 a cis-delta11-3-hydroxyC30:1-[acp] a cis-delta11-3-hydroxyC30:1-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-delta11-3-hydroxymelissoyl-ACPs cpd28443 MNXM11073 a cis-delta11-3-oxo-C30:1-[acp] a cis-delta11-3-oxo-C30:1-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-delta11-3-oxo-melissoyl-ACPs cpd28444 MNXM11074 a cis-delta11-C30:1-[acp] a cis-delta11-C30:1-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-delta11-melissoyl-ACPs cpd28445 MNXM11075 a cis-delta13-3-hydroxyC32:1-[acp] a cis-delta13-3-hydroxyC32:1-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-delta13-3-hydroxylacceroyl-ACPs cpd28446 MNXM11076 a cis-delta13-3-oxo-C32:1-[acp] a cis-delta13-3-oxo-C32:1-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-delta13-3-oxo-lacceroyl-ACPs cpd28447 MNXM11077 a cis-delta13-C32:1-[acp] a cis-delta13-C32:1-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-delta13-lacceroyl-ACPs cpd28448 MNXM11078 a cis-delta15-3-hydroxyC34:1-[acp] a cis-delta15-3-hydroxyC34:1-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-delta15-3-hydroxygheddoyl-ACPs cpd28449 MNXM11079 a cis-delta15-3-oxo-C34:1-[acp] a cis-delta15-3-oxo-C34:1-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-delta15-3-oxo-gheddoyl-ACPs cpd28450 MNXM11080 a cis-delta15-C34:1-[acp] a cis-delta15-C34:1-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-delta15-gheddoyl-ACPs cpd28451 MNXM11081 a cis-delta17-3-hydroxyC36:1-[acp] a cis-delta17-3-hydroxyC36:1-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-delta17-3-hydroxyC36-ACPs cpd28452 MNXM11082 a cis-delta17-3-oxo-C36:1-[acp] a cis-delta17-3-oxo-C36:1-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-delta17-3-oxo-C36-ACPs cpd28453 MNXM11083 a cis-delta17-C36:1-[acp] a cis-delta17-C36:1-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-delta17-C36-ACPs cpd28454 MNXM11084 a cis-delta19-3-hydroxyC38:1-[acp] a cis-delta19-3-hydroxyC38:1-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-delta19-3-hydroxyC38-ACPs cpd28455 MNXM11085 a cis-delta19-3-oxo-C38:1-[acp] a cis-delta19-3-oxo-C38:1-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-delta19-3-oxo-C38-ACPs cpd28456 MNXM11086 a cis-delta19-C38:1-[acp] a cis-delta19-C38:1-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-delta19-C38-ACPs cpd28457 MNXM11087 a cis-delta21-3-hydroxyC40:1-[acp] a cis-delta21-3-hydroxyC40:1-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-delta21-3-hydroxyC40-ACPs cpd28458 MNXM11088 a cis-delta21-3-oxo-C40:1-[acp] a cis-delta21-3-oxo-C40:1-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-delta21-3-oxo-C40-ACPs cpd28459 MNXM11089 a cis-docos-3-enoyl-[acp] a cis-docos-3-enoyl-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-delta3-behenoyl-ACPs cpd28460 MNXM11090 a cis-delta5-3-hydroxyC24:1-[acp] a cis-delta5-3-hydroxyC24:1-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-delta5-3-hydroxylignoceroyl-ACPs cpd28461 MNXM11091 a cis-delta5-3-oxo-C24:1-[acp] a cis-delta5-3-oxo-C24:1-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-delta5-3-oxo-lignoceroyl-ACPs cpd28462 MNXM11093 a cis-delta5-C24:1-[acp] a cis-delta5-C24:1-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-delta5-lignoceroyl-ACPs cpd28463 MNXM11094 a cis-delta7-3-hydroxyC26:1-[acp] a cis-delta7-3-hydroxyC26:1-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-delta7-3-hydroxycerotoyl-ACPs cpd28464 MNXM11095 a cis-delta7-3-oxo-C26:1-[acp] a cis-delta7-3-oxo-C26:1-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-delta7-3-oxo-cerotoyl-ACPs cpd28465 MNXM11096 a cis-delta7-C26:1-[acp] a cis-delta7-C26:1-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-delta7-cerotoyl-ACPs cpd28466 MNXM11098 a cis-delta9-3-hydroxyC28:1-[acp] a cis-delta9-3-hydroxyC28:1-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-delta9-3-hydroxymontanoyl-ACPs cpd28467 MNXM11099 a cis-delta9-3-oxo-C28:1-[acp] a cis-delta9-3-oxo-C28:1-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-delta9-3-oxo-montanoyl-ACPs cpd28468 MNXM11100 a cis-delta9-C28:1-[acp] a cis-delta9-C28:1-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cis-delta9-montanoyl-ACPs cpd28469 MNXM499516 cis-keto-meroacyl-pks13 cis-keto-meroacyl-pks13 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28470 MNXM499517 cis-keto-meroacyl-pks13-ks cis-keto-meroacyl-pks13-ks null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28471 MNXM499518 cis-methoxy-meroacyl-pks13 cis-methoxy-meroacyl-pks13 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28472 MNXM499519 cis-methoxy-meroacyl-pks13-ks cis-methoxy-meroacyl-pks13-ks null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28473 MNXM11119 a cis-vaccen-2-enoyl-[acp] a cis-vaccen-2-enoyl-[acp] C29H52N2O8PRS 10000000 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null cis-vaccen-2-enoyl-ACPs cpd28474 MNXM16744 cleaved-lipoprotein-signal-peptide cleaved-lipoprotein-signal-peptide null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cleaved-lipoprotein-signal-peptide cpd28475 MNXM11129 cleaved-procollagen cleaved-procollagen null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cleaved-procollagen cpd28476 MNXM16772 coagulogen coagulogen null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null coagulogen cpd28477 MNXM96920 complement-factor-B complement-factor-B null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null complement-factor-B cpd28478 MNXM16826 complement-factor-Ba complement-factor-Ba null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null complement-factor-Ba cpd28479 MNXM16827 complement-factor-bb complement-factor-bb null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null complement-factor-bb cpd28480 MNXM96921 complement-subcomponent-C1s complement-subcomponent-C1s null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null complement-subcomponent-C1s cpd28481 MNXM16930 crRNAs crRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 134528 crRNAs cpd28482 MNXM507433 cytidine-32-or-guanosine-34-tRNAs cytidine-32-or-guanosine-34-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28483 MNXM5717 dicarboxylate dicarboxylate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 35692;23692;36172;4501;35693 C02028 dicarboxylate cpd28484 MNXM511433 dihomo gamma linolenoyl-2-enoyl [acp] dihomo gamma linolenoyl-2-enoyl [acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28485 MNXM97686 a dihomo gamma linolenoyl [acp] a dihomo gamma linolenoyl [acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dihomogammalinolenoyl-acp cpd28486 MNXM96259 eEF-2-Histidines eEF-2-Histidines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[NH2+][C@H](C(=O)*)Cc1c[nH]cn1 C20663 eEF-2-Histidines cpd28487 MNXM17495 endothelin-1 endothelin-1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80240 C16010 endothelin-1 cpd28488 MNXM511799 epoxides epoxides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *[CH]1O[CH]1* cpd28489 MNXM17883 fragments-of-immunoglobulin-A fragments-of-immunoglobulin-A null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null fragments-of-immunoglobulin-A cpd28490 MNXM17884 fragments-of-immunoglobulin-IgA1- fragments-of-immunoglobulin-IgA1- null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null fragments-of-immunoglobulin-IgA1- cpd28491 MNXM512139 fragments-of-polysialic-acid fragments-of-polysialic-acid null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H]1O[C@@](C[C@@H]([C@H]1NC(=O)C)O)(O[C@@H]([C@H]([C@@H]1O[C@](O*)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)[O-])O)CO)C(=O)[O-])O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@H](O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O*)O)NC(=O)C)C(=O)[O-])CO)O)NC(=O)C)C(=O)[O-] cpd28492 MNXM17886 fragments-of-semenogelin-1 fragments-of-semenogelin-1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null fragments-of-semenogelin-1 cpd28493 MNXM17933 fucosylated-protein fucosylated-protein null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null fucosylated-protein cpd28494 MNXM97714 a gamma linolenoyl [acp] a gamma linolenoyl [acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null gammalinolenoyl-acp cpd28495 MNXM15400 glycols glycols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OCCO* 13643 glycols cpd28496 MNXM18321 helper-component-proteinease helper-component-proteinease null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null helper-component-proteinease cpd28497 MNXM167929 holo-Transcarboxylases holo-Transcarboxylases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null holo-Transcarboxylases cpd28498 MNXM96949 immunoglobulin-A immunoglobulin-A null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null immunoglobulin-A cpd28499 MNXM11858 immunoglobulin-IgA1- immunoglobulin-IgA1- null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null immunoglobulin-IgA1- cpd28500 MNXM57657 iota-Carrageenan iota-Carrageenan null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H]3CO[C@H]2[C@H]([C@H](O3)O*)OS(=O)(=O)[O-])[C@@H]([C@H]([C@H]1OS(=O)(=O)[O-])O[C@H]1O[C@H]2CO[C@@H]([C@H]1OS(=O)(=O)[O-])[C@H]2O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O*)OS(=O)(=O)[O-])O 37168 iota-Carrageenan cpd28501 MNXM11913 isocitrate-dehydrogenase isocitrate-dehydrogenase null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null isocitrate-dehydrogenase cpd28502 MNXM58950 kappa-Carrageenan kappa-Carrageenan null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H]3CO[C@H]2[C@H]([C@H](O3)O*)O)[C@@H]([C@H]([C@H]1OS(=O)(=O)[O-])O[C@H]1O[C@H]2CO[C@@H]([C@H]1O)[C@H]2O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O*)OS(=O)(=O)[O-])O 10583 C02607 kappa-Carrageenan cpd28503 MNXM12037 kissper kissper null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null kissper cpd28504 MNXM12038 kith kith null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null kith cpd28505 MNXM12039 kiwellin kiwellin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null kiwellin cpd28506 MNXM19000 larger-subunit-of-tyrosine-aminotransfer larger-subunit-of-tyrosine-aminotransfer null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null larger-subunit-of-tyrosine-aminotransfer cpd28507 MNXM527947 ligated-tRNAs ligated-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28508 MNXM19064 limulus-proclotting-enzyme limulus-proclotting-enzyme null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null limulus-proclotting-enzyme cpd28509 MNXM511713 eicosatrienoyl-2-enoyl [acp] eicosatrienoyl-2-enoyl [acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28510 MNXM490904 a linolenoyl [acp] a linolenoyl [acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28511 MNXM7501 m7G5-pppR-mRNAs m7G5-pppR-mRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null m7G5-pppR-mRNAs cpd28512 MNXM8853 m7G5-pppRm-mRNAs m7G5-pppRm-mRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C04802 m7G5-pppRm-R-mRNAs;m7G5-pppRm-mRNAs cpd28513 MNXM19465 mRNA-Fragments mRNA-Fragments null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null mRNA-Fragments cpd28514 MNXM61508 mRNAs mRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 33699 mRNAs cpd28515 MNXM12291 mRNAs-With-PolyA-Tails mRNAs-With-PolyA-Tails null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null mRNAs-With-PolyA-Tails cpd28516 MNXM570922 mRNAs-with-5-diphosphate mRNAs-with-5-diphosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28517 MNXM12290 mRNAs-with-5-monophosphate mRNAs-with-5-monophosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20863 mRNAs-with-5-monophosphate cpd28518 MNXM12219 mature-protein mature-protein null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null mature-protein cpd28519 MNXM3657 mature-tRNA mature-tRNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null mature-tRNA cpd28520 MNXM19394 mitochondrial-intermediate-protein mitochondrial-intermediate-protein null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null mitochondrial-intermediate-protein cpd28521 MNXM531955 mitogen-act-protein-kinase-kinase-P mitogen-act-protein-kinase-kinase-P null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28522 MNXM531956 mitogen-activated-protein-kinase-kinase mitogen-activated-protein-kinase-kinase null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28523 MNXM19474 mu-Carrageenan mu-Carrageenan null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](COS(=O)(=O)[O-])O[C@@H]([C@@H]([C@H]2O)O)O*)[C@@H]([C@H]([C@H]1OS(=O)(=O)[O-])O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O*)OS(=O)(=O)[O-])O mu-Carrageenan cpd28524 MNXM587475 n-Alkanals n-Alkanals null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *CCC=O cpd28525 MNXM19979 nu-Carrageenan nu-Carrageenan null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@@H](O[C@H]2[C@@H](COS(=O)(=O)[O-])O[C@@H]([C@@H]([C@H]2O)OS(=O)(=O)[O-])O*)[C@@H]([C@H]([C@H]1OS(=O)(=O)[O-])O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H]([C@@H]([C@H]1OS(=O)(=O)[O-])O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O*)OS(=O)(=O)[O-])O nu-Carrageenan cpd28526 MNXM12565 p-his-tRNAS p-his-tRNAS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null p-his-tRNAS cpd28527 MNXM96977 picornavirus-polyprotein picornavirus-polyprotein null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null picornavirus-polyprotein cpd28528 MNXM96978 plasminogen plasminogen null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null plasminogen cpd28529 MNXM96980 poliovirus-polyprotein poliovirus-polyprotein null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null poliovirus-polyprotein cpd28530 MNXM680728 polysialic-acid polysialic-acid null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]([C@H]([C@@H]1O[C@@](C[C@@H]([C@H]1NC(=O)C)O)(O[C@@H]([C@H]([C@@H]1O[C@](O*)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)[O-])O)CO)C(=O)[O-])O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@H](O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O*)O)NC(=O)C)C(=O)[O-])CO)O)NC(=O)C)C(=O)[O-] cpd28531 MNXM12725 pppGp-his-tRNAs pppGp-his-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pppGp-his-tRNAs cpd28532 MNXM9041 pro-interleukin-1beta pro-interleukin-1beta null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pro-interleukin-1beta cpd28533 MNXM21219 prohormone prohormone null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null prohormone cpd28534 MNXM680856 protein-L-glutamate-O4-methyl-ester protein-L-glutamate-O4-methyl-ester null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *N[C@H](C(=O)*)CCC(=O)OC cpd28535 MNXM21337 protein-precursor protein-precursor null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null protein-precursor cpd28536 MNXM80053 pyruvatekinasephosphate pyruvatekinasephosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-8525;pyruvatekinasephosphate cpd28537 MNXM681211 rRNA-Holder rRNA-Holder null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28538 MNXM21547 repressor-LexA repressor-LexA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null repressor-LexA cpd28539 MNXM21714 semenogelin-1 semenogelin-1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null semenogelin-1 cpd28540 MNXM2730 ssRNAs ssRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null ssRNAs cpd28541 MNXM21949 synaptobrevin synaptobrevin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null synaptobrevin cpd28542 MNXM22213 tRNA-2-thiouridine34 tRNA-2-thiouridine34 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(nc1=S)O)[O-] tRNA-2-thiouridine34 cpd28543 MNXM22215 tRNA-Adenine-22 tRNA-Adenine-22 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N)[O-] tRNA-Adenine-22 cpd28544 MNXM22216 tRNA-Adenine-58 tRNA-Adenine-58 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N)[O-] tRNA-Adenine-58 cpd28545 MNXM22217 tRNA-Adenine-9 tRNA-Adenine-9 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N)[O-] tRNA-Adenine-9 cpd28546 MNXM22219 tRNA-Arg-adenosine34 tRNA-Arg-adenosine34 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N)[O-] tRNA-Arg-adenosine34 cpd28547 MNXM22220 tRNA-Arg-inosine34 tRNA-Arg-inosine34 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O)[O-] tRNA-Arg-inosine34 cpd28548 MNXM147921 tRNA-Containing-5MeAminoMe-2-ThioU tRNA-Containing-5MeAminoMe-2-ThioU null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C[NH2+]Cc1cn(c(=S)nc1O)[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(O*)[O-])COP(=O)(O*)[O-] tRNA-Containing-5MeAminoMe-2-ThioU cpd28549 MNXM92688 tRNA-Containing-6Isopentenyladenosine tRNA-Containing-6Isopentenyladenosine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2NCC=C(C)C)[O-] 16847;10659;15151 C04432 cpd28550 MNXM22223 tRNA-Containing-N1-MethylAdenine-22 tRNA-Containing-N1-MethylAdenine-22 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1ncn(c2=N)C)[O-] tRNA-Containing-N1-MethylAdenine-22 cpd28551 MNXM22224 tRNA-Containing-N1-MethylAdenine-58 tRNA-Containing-N1-MethylAdenine-58 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1ncn(c2=N)C)[O-] tRNA-Containing-N1-MethylAdenine-58 cpd28552 MNXM22225 tRNA-Containing-N1-MethylAdenine-9 tRNA-Containing-N1-MethylAdenine-9 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1ncn(c2=N)C)[O-] tRNA-Containing-N1-MethylAdenine-9 cpd28553 MNXM22226 tRNA-Containing-N1-Methylguanine-37 tRNA-Containing-N1-Methylguanine-37 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)n(c2=O)C)[O-] tRNA-Containing-N1-Methylguanine-37 cpd28554 MNXM22227 tRNA-Containing-N1-Methylguanine-9 tRNA-Containing-N1-Methylguanine-9 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)n(c2=O)C)[O-] tRNA-Containing-N1-Methylguanine-9 cpd28555 MNXM13175 tRNA-Containing-N2-DiMeGua-26-DiMeGua27 tRNA-Containing-N2-DiMeGua-26-DiMeGua27 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O[C@@H]2[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]2O)n2cnc3c2nc([nH]c3=O)N(C)C)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc([nH]c2=O)N(C)C)[O-] tRNA-Containing-N2-DiMeGua-26-DiMeGua27 cpd28556 MNXM13176 tRNA-Containing-N2-Dimetgua-26-MeGua27 tRNA-Containing-N2-Dimetgua-26-MeGua27 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNc1[nH]c(=O)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(O*)[O-])COP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc([nH]c2=O)N(C)C)[O-] tRNA-Containing-N2-Dimetgua-26-MeGua27 cpd28557 MNXM13177 tRNA-Containing-N2-Dimethylgua-26-Gua27 tRNA-Containing-N2-Dimethylgua-26-Gua27 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O*)[O-])O)n1cnc2c1nc(N)[nH]c2=O)[O-])O)n1cnc2c1nc([nH]c2=O)N(C)C)[O-] tRNA-Containing-N2-Dimethylgua-26-Gua27 cpd28558 MNXM13180 tRNA-Containing-N2-Methylgua-26-Gua27 tRNA-Containing-N2-Methylgua-26-Gua27 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNc1[nH]c(=O)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O*)[O-])O)n1cnc2c1nc(N)[nH]c2=O)[O-])COP(=O)(O*)[O-] tRNA-Containing-N2-Methylgua-26-Gua27 cpd28559 MNXM9191 tRNA-Containing-N2-Methylguanine-10 tRNA-Containing-N2-Methylguanine-10 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNc1[nH]c(=O)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(O*)[O-])COP(=O)(O*)[O-] tRNA-Containing-N2-Methylguanine-10 cpd28560 MNXM13181 tRNA-Containing-N2-Methylguanine-26 tRNA-Containing-N2-Methylguanine-26 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNc1[nH]c(=O)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(O*)[O-])COP(=O)(O*)[O-] tRNA-Containing-N2-Methylguanine-26 cpd28561 MNXM97910 tRNA-Containing-N2-Methylguanine-6 tRNA-Containing-N2-Methylguanine-6 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNc1[nH]c(=O)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(O*)[O-])COP(=O)(O*)[O-] tRNA-Containing-N2-Methylguanine-6 cpd28562 MNXM13178 tRNA-Containing-N2-dimethylguanine-10 tRNA-Containing-N2-dimethylguanine-10 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc([nH]c2=O)N(C)C)[O-] tRNA-Containing-N2-dimethylguanine-10 cpd28563 MNXM13179 tRNA-Containing-N2-dimethylguanine-26 tRNA-Containing-N2-dimethylguanine-26 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc([nH]c2=O)N(C)C)[O-] tRNA-Containing-N2-dimethylguanine-26 cpd28564 MNXM22228 tRNA-Containing-N7-Methylguanine-46 tRNA-Containing-N7-Methylguanine-46 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1c[n+](c2c1nc(N)[nH]c2=O)C)[O-] tRNA-Containing-N7-Methylguanine-46 cpd28565 MNXM22230 tRNA-Containing-Thionucleotide tRNA-Containing-Thionucleotide null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C04161 tRNA-Containing-Thionucleotide cpd28566 MNXM22231 tRNA-Dihydrouridines tRNA-Dihydrouridines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)N1CCC(=O)NC1=O)[O-] tRNA-Dihydrouridines cpd28567 MNXM722275 tRNA-Holder tRNA-Holder null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28568 MNXM722276 tRNA-Ile2 tRNA-Ile2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28569 MNXM22234 tRNA-Introns tRNA-Introns null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null tRNA-Introns cpd28570 MNXM97712 tRNA-N1-methylpseudouridine-54 tRNA-N1-methylpseudouridine-54 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)c1cn(C)c(=O)[nH]c1=O)[O-] tRNA-N1-methylpseudouridine-54 cpd28571 MNXM13182 tRNA-PreQ0 tRNA-PreQ0 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null N#Cc1cn(c2c1c(=O)[nH]c(n2)N)[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(O*)[O-])COP(=O)(O*)[O-] tRNA-PreQ0 cpd28572 MNXM22218 tRNA-archaeosine tRNA-archaeosine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cc(c2c1nc(N)[nH]c2=O)C(=[NH2+])N)[O-] tRNA-archaeosine cpd28573 MNXM722272 tRNA-containing-5-CarbMeAminome-2-ThioU tRNA-containing-5-CarbMeAminome-2-ThioU null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cc(C[NH2+]CC(=O)[O-])c(=O)[nH]c1=S)[O-] cpd28574 MNXM22222 tRNA-containing-5Me-uridine54 tRNA-containing-5Me-uridine54 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cc(C)c(=O)[nH]c1=O)[O-] tRNA-containing-5Me-uridine54 cpd28575 MNXM22232 tRNA-guanosine18 tRNA-guanosine18 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)[O-] tRNA-guanosine18 cpd28576 MNXM722277 tRNA-precursors tRNA-precursors null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28577 MNXM6460 tRNA-pseudouridine-31 tRNA-pseudouridine-31 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O)[O-] tRNA-pseudouridine-31 cpd28578 MNXM96317 tRNA-pseudouridine-38-39 tRNA-pseudouridine-38-39 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O)[O-] tRNA-pseudouridine-38-39 cpd28579 MNXM96236 tRNA-pseudouridine-38-40 tRNA-pseudouridine-38-40 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O)[O-] tRNA-pseudouridine-38-40 cpd28580 MNXM13183 tRNA-pseudouridine-54 tRNA-pseudouridine-54 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O)[O-] tRNA-pseudouridine-54 cpd28581 MNXM13184 tRNA-pseudouridine13 tRNA-pseudouridine13 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O)[O-] tRNA-pseudouridine13 cpd28582 MNXM13185 tRNA-pseudouridine32 tRNA-pseudouridine32 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O)[O-] tRNA-pseudouridine32 cpd28583 MNXM13186 tRNA-pseudouridine55 tRNA-pseudouridine55 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O)[O-] tRNA-pseudouridine55 cpd28584 MNXM9192 tRNA-pseudouridine65 tRNA-pseudouridine65 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O)[O-] tRNA-pseudouridine65 cpd28585 MNXM6471 tRNA-uridine-38-39 tRNA-uridine-38-39 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)[O-] tRNA-uridine-38-39 cpd28586 MNXM96237 tRNA-uridine-38-40 tRNA-uridine-38-40 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)[O-] tRNA-uridine-38-40 cpd28587 MNXM13187 tRNA-uridine13 tRNA-uridine13 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)[O-] tRNA-uridine13 cpd28588 MNXM722278 tRNA-uridine32 tRNA-uridine32 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)[O-] cpd28589 MNXM22235 tRNA-uridine34 tRNA-uridine34 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)[O-] tRNA-uridine34 cpd28590 MNXM13189 tRNA-uridine55 tRNA-uridine55 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)[O-] tRNA-uridine55 cpd28591 MNXM13190 tRNA-uridine65 tRNA-uridine65 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)[O-] tRNA-uridine65 cpd28592 MNXM722279 tRNA-uridines tRNA-uridines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)[O-] cpd28593 MNXM13191 tRNA-with-7-aminomethyl-7-deazaguanine tRNA-with-7-aminomethyl-7-deazaguanine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cc(c2c1nc(N)[nH]c2=O)C[NH3+])[O-] tRNA-with-7-aminomethyl-7-deazaguanine cpd28594 MNXM722280 tRNA-with-ribothymidine-54 tRNA-with-ribothymidine-54 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28595 MNXM9193 tRNA-with-uridine-54 tRNA-with-uridine-54 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)[O-] tRNA-with-uridine-54 cpd28596 MNXM7850 tRNAs tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null tRNAs cpd28597 MNXM722287 tRNAs-Asp-with-queuosine tRNAs-Asp-with-queuosine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cc(c2c1nc(N)[nH]c2=O)C[NH2+][CH]1C=C[C@@H]([C@@H]1O)O)[O-] cpd28598 MNXM722288 tRNAs-Containing-N6-Methyladenine tRNAs-Containing-N6-Methyladenine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(O*)[O-])COP(=O)(O*)[O-] cpd28599 MNXM13192 tRNAs-containing-epoxy-quenosine tRNAs-containing-epoxy-quenosine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cc(c2c1nc(N)[nH]c2=O)C[NH2+][CH]1[C@@H](O)[C@H]([C@H]2[C@@H]1O2)O)[O-] tRNAs-containing-epoxy-quenosine cpd28600 MNXM22244 tRNAs-with-CCA tRNAs-with-CCA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null tRNAs-with-CCA cpd28601 MNXM22245 tRNAs-with-glutamylated-queuosine tRNAs-with-glutamylated-queuosine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cc(c2c1nc(N)[nH]c2=O)CN[CH]1C=C[C@@H]([C@@H]1O)[NH2+][C@H](C(=O)[O-])CCC(=O)[O-])[O-] tRNAs-with-glutamylated-queuosine cpd28602 MNXM722290 tRNAs-with-queuosine tRNAs-with-queuosine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *OP(=O)(O[C@@H]1[C@@H](COP(=O)(O*)[O-])O[C@H]([C@@H]1O)n1cc(c2c1nc(N)[nH]c2=O)C[NH2+][CH]1C=C[C@@H]([C@@H]1O)O)[O-] cpd28603 MNXM13060 a trans-methoxy-C60-meroacyl-[acp] a trans-methoxy-C60-meroacyl-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null trans-18-CP-37-Mex-38-Me-C60-ACPs cpd28604 MNXM13079 trans-2-cis-5-dienoyl-CoA trans-2-cis-5-dienoyl-CoA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null */C=C\C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O trans-2-cis-5-dienoyl-CoA cpd28605 MNXM13083 a trans-keto-C61-meroacyl-[acp] a trans-keto-C61-meroacyl-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null trans-20-CP-22-Me-39-keto-40-Me-C61-ACPs cpd28606 MNXM13092 trans-3-cis-5-dienoyl-CoA trans-3-cis-5-dienoyl-CoA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null */C=C\C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O 85110;85559 trans-3-cis-5-dienoyl-CoA cpd28607 MNXM13104 a trans-delta18-37-hydroxy-38-methyl-C58:1-[acp] a trans-delta18-37-hydroxy-38-methyl-C58:1-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null trans-D18-37-OH-38-Me-C58-1-ACPs cpd28608 MNXM13122 a trans-delta2-cis-delta11-C30:2-[acp] a trans-delta2-cis-delta11-C30:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null trans-D2-cis-D11-melissoyl-ACPs cpd28609 MNXM13123 a trans-delta2-cis-delta13-C32:2-[acp] a trans-delta2-cis-delta13-C32:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null trans-D2-cis-D13-lacceroyl-ACPs cpd28610 MNXM9165 a trans-delta2-cis-delta15-C34:2-[acp] a trans-delta2-cis-delta15-C34:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null trans-D2-cis-D15-gheddoyl-ACPs cpd28611 MNXM13124 a trans-delta2-cis-delta17-C36:2-[acp] a trans-delta2-cis-delta17-C36:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null trans-D2-cis-D17-C36-ACPs cpd28612 MNXM13125 a trans-delta2-cis-delta19-C38:2-[acp] a trans-delta2-cis-delta19-C38:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null trans-D2-cis-D19-C38-ACPs cpd28613 MNXM13126 a trans-delta2-cis-delta21-C40:2-[acp] a trans-delta2-cis-delta21-C40:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null trans-D2-cis-D21-C40-ACPs cpd28614 MNXM13127 a trans-delta2-cis-delta5-C24:2-[acp] a trans-delta2-cis-delta5-C24:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null trans-D2-cis-D5-lignoceroyl-ACPs cpd28615 MNXM13128 a trans-delta2-cis-delta7-C26:2-[acp] a trans-delta2-cis-delta7-C26:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null trans-D2-cis-D7-cerotoyl-ACPs cpd28616 MNXM13129 a trans-delta2-cis-delta9-C28:2-[acp] a trans-delta2-cis-delta9-C28:2-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null trans-D2-cis-D9-montanoyl-ACPs cpd28617 MNXM13105 a trans-delta2-cis,cis-delta11,23-C42:3-[acp] a trans-delta2-cis,cis-delta11,23-C42:3-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null trans-D2-cis-cis-D11-23-C42-3-ACPs cpd28618 MNXM13106 a trans-delta2-cis,cis-delta11,29-C48:3-[acp] a trans-delta2-cis,cis-delta11,29-C48:3-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null trans-D2-cis-cis-D11-29-C48-3-ACPs cpd28619 MNXM13107 a trans-delta2-cis,cis-delta13,25-C44:3-[acp] a trans-delta2-cis,cis-delta13,25-C44:3-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null trans-D2-cis-cis-D13-25-C44-3-ACPs cpd28620 MNXM13108 a trans-delta2-cis,cis-delta13,31-C50:3-[acp] a trans-delta2-cis,cis-delta13,31-C50:3-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null trans-D2-cis-cis-D13-31-C50-3-ACPs cpd28621 MNXM13109 a trans-delta2-cis,cis-delta15,27-C46:3-[acp] a trans-delta2-cis,cis-delta15,27-C46:3-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null trans-D2-cis-cis-D15-27-C46-3-ACPs cpd28622 MNXM13110 a trans-delta2-cis,cis-delta15,33-C52:3-[acp] a trans-delta2-cis,cis-delta15,33-C52:3-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null trans-D2-cis-cis-D15-33-C52-3-ACPs cpd28623 MNXM13111 a trans-delta2-cis,cis-delta17,29-C48:3-[acp] a trans-delta2-cis,cis-delta17,29-C48:3-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null trans-D2-cis-cis-D17-29-C48-3-ACPs cpd28624 MNXM13112 a trans-delta2-cis,cis-delta17,35-C54:3-[acp] a trans-delta2-cis,cis-delta17,35-C54:3-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null trans-D2-cis-cis-D17-35-C54-3-ACPs cpd28625 MNXM13113 a trans-delta2-cis,cis-delta19,31-C50:3-[acp] a trans-delta2-cis,cis-delta19,31-C50:3-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null trans-D2-cis-cis-D19-31-C50-3-ACPs cpd28626 MNXM13114 a trans-delta2-cis,cis-delta19,37-C56:3-[acp] a trans-delta2-cis,cis-delta19,37-C56:3-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null trans-D2-cis-cis-D19-37-C56-3-ACPs cpd28627 MNXM13115 a trans-delta2-cis,cis-delta21,39-C58:3-[acp] a trans-delta2-cis,cis-delta21,39-C58:3-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null trans-D2-cis-cis-D21-39-C58-3-ACPs cpd28628 MNXM13116 a trans-delta2-cis,cis-5,17-C36:3-[acp] a trans-delta2-cis,cis-5,17-C36:3-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null trans-D2-cis-cis-D5-17-C36-3-ACPs cpd28629 MNXM13117 a trans-delta2-cis,cis-delta5,23-C42:3-[acp] a trans-delta2-cis,cis-delta5,23-C42:3-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null trans-D2-cis-cis-D5-23-C42-3-ACPs cpd28630 MNXM13118 a trans-delta2-cis-cis-delta7-19-C38:3-[acp] a trans-delta2-cis-cis-delta7-19-C38:3-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null trans-D2-cis-cis-D7-19-C38-3-ACPs cpd28631 MNXM13119 a trans-delta2-cis,cis-delta7,25-C44:3-[acp] a trans-delta2-cis,cis-delta7,25-C44:3-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null trans-D2-cis-cis-D7-25-C44-3-ACPs cpd28632 MNXM13120 a trans-delta2-cis,cis-9,21-C40:3-[acp] a trans-delta2-cis,cis-9,21-C40:3-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null trans-D2-cis-cis-D9-21-C40-3-ACPs cpd28633 MNXM13121 a trans-delta2-cis,cis-delta9,27-C46:3-[acp] a trans-delta2-cis,cis-delta9,27-C46:3-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null trans-D2-cis-cis-D9-27-C46-3-ACPs cpd28634 MNXM13131 a trans-delta20-39-hydroxy-40-methyl-C60:1-[acp] a trans-delta20-39-hydroxy-40-methyl-C60:1-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null trans-D20-39-OH-40-Me-C60-1-ACPs cpd28635 MNXM13135 a trans-eicos-2-enoyl-[acp] a trans-eicos-2-enoyl-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null trans-delta2-arachidoyl-ACPs cpd28636 MNXM7817 a trans-docos-2-enoyl-[acp] a trans-docos-2-enoyl-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null trans-delta2-behenoyl-ACPs cpd28637 MNXM13138 a trans-tetracos-2-enoyl-[acp] a trans-tetracos-2-enoyl-[acp] null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null trans-delta2-lignoceroyl-ACPs cpd28638 MNXM683735 trans-keto-meroacyl-pks13 trans-keto-meroacyl-pks13 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28639 MNXM683736 trans-keto-meroacyl-pks13-ks trans-keto-meroacyl-pks13-ks null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28640 MNXM683738 trans-methoxy-meroacyl-pks13 trans-methoxy-meroacyl-pks13 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28641 MNXM683739 trans-methoxy-meroacyl-pks13-ks trans-methoxy-meroacyl-pks13-ks null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28642 MNXM22270 trypsins trypsins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 9765 C00298 trypsins cpd28643 MNXM22298 type-IV-prepillin type-IV-prepillin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null type-IV-prepillin cpd28644 MNXM40801 all-trans-undecaprenyl all-trans-undecaprenyl C55H90 751.316 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null undecaprenyl cpd28645 MNXM22433 viral-precursor-polyprotein viral-precursor-polyprotein null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null viral-precursor-polyprotein cpd28646 MNXM22434 viral-precursor-polyprotein-fragments viral-precursor-polyprotein-fragments null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null viral-precursor-polyprotein-fragments cpd28647 MNXM343288 1-Acylglycero-Phosphocholines 1-Acylglycero-Phosphocholines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28648 MNXM468385 14-ALPHA-D-GALACTURONIDE 14-ALPHA-D-GALACTURONIDE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28649 MNXM169496 (1,4-alpha-D-galacturonide)n-1 (1,4-alpha-D-galacturonide)n-1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28650 MNXM13464 (1, 4-beta-D-xylan)n (1, 4-beta-D-xylan)n null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 15447;10814;18941;547 1-4-beta-Xylan cpd28651 MNXM468386 14-BETA-D-XYLANS 14-BETA-D-XYLANS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28652 MNXM468618 2,3-di-H-dipicolinate 2,3-di-H-dipicolinate C7H7NO4 169.137 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28653 MNXM1372 2-amino-3-carboxymuconate semialdehyde 2-amino-3-carboxymuconate semialdehyde C7H7NO5 185.136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null KACPVQQHDVBVFC-OIFXTYEKSA-M HMDB01330;HMDB62578 36027 19448;29044;11504;11505;16328;19447;77612;77803;994;995 InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/p-1/b2-1-,5-4- C04409 cmusa cpd28654 MNXM2925 2-deoxyglucose 2-deoxyglucose C6H12O5 164.158 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null PMMURAAUARKVCB-CERMHHMHSA-N 125684;15866;1078;11565;11569;19553;57546;84755;90760 InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5?,6+/m1/s1 C00586 2dglc 2-DEOXY-D-GLUCOSE cpd28655 MNXM2238 2-hydroxymalonate 2-hydroxymalonate C3H2O5 118.046 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null ROBFUDYVXSDBQM-UHFFFAOYSA-L HMDB35227 16513;1163;19646;26851;5808;17649;11598;14422;19645;46268;24711;30844 InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/p-2 C02287 HYDROXYMALONATE cpd28656 MNXM481103 2-Oxo-Acids 2-Oxo-Acids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28657 MNXM481832 23-dihydrodipicolinate 23-dihydrodipicolinate C7H7NO4 169.137 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28658 MNXM481989 3,4-dihydrobenzoic acid 3,4-dihydrobenzoic acid C7H6O4 154.122 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28659 MNXM483591 3-acetoacetyl-CoA 3-acetoacetyl-CoA C25H40N7O18P3S 851.608 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28660 MNXM493 3-amino-propanal 3-amino-propanal C3H7NO 73.094 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null PCXDJQZLDDHMGX-UHFFFAOYSA-O HMDB01106;HMDB62210 141328 18090;11758;1455;19966;58374 InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2/p+1 C05665 aproa CPD-6082 cpd28661 MNXM117464 3-HYDROXYACYL-COA 3-HYDROXYACYL-COA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 65260 cpd28662 MNXM484254 3-Hydroxy-Flavonoids 3-Hydroxy-Flavonoids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28663 MNXM484469 3-OHMYRISTOYL-ACP 3-OHMYRISTOYL-ACP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28664 MNXM482024 3,5,7,3',4'-pentahydroflavone 3,5,7,3',4'-pentahydroflavone C15H10O7 302.24 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28665 MNXM484232 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propionyl-CoA 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propionyl-CoA C31H46N7O20P3S 961.721 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28666 MNXM487339 4-O-methylflavonoids 4-O-methylflavonoids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28667 MNXM487451 5,10-methenyl-THF 5,10-methenyl-THF C20H22N7O6 456.437 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28668 MNXM488507 510-methenyl-thf 510-methenyl-thf C20H22N7O6 456.437 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28669 MNXM488508 55-DITHIO-BIS2-NITROBENZOIC-ACID 55-DITHIO-BIS2-NITROBENZOIC-ACID C14H8N2O8S2 396.346 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28670 MNXM172828 (5Z,13E)-(15S)-11-alpha,15-dihydroxy-9-oxoprosta-5,13-dienoate (5Z,13E)-(15S)-11-alpha,15-dihydroxy-9-oxoprosta-5,13-dienoate C20H32O5 352.47 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28671 MNXM488730 6-(alpha-D-glucosaminyl)-1D-myo-inositol 6-(alpha-D-glucosaminyl)-1D-myo-inositol C12H24NO10 342.322 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28672 MNXM38666 6-DIAZO-5-OXO-L-NORLEUCINE 6-DIAZO-5-OXO-L-NORLEUCINE C6H10N3O3 171.155 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-1627 cpd28673 MNXM722728 7,8-dihydropteroate 7,8-dihydropteroate C14H14N6O3 314.303 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null WBFYVDCHGVNRBH-UHFFFAOYSA-M HMDB01412 17839;14160;23762;4581 InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)/p-1 C00921 dhpt 7-8-DIHYDROPTEROATE cpd28674 MNXM489445 7-METHYLGUANOSINE-ETCETERA-POLYNUCLEOTID 7-METHYLGUANOSINE-ETCETERA-POLYNUCLEOTID null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28675 MNXM722728 7,8-dihydropteroate 7,8-dihydropteroate C14H14N6O3 314.303 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null WBFYVDCHGVNRBH-UHFFFAOYSA-M HMDB01412 17839;14160;23762;4581 InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)/p-1 C00921 dhpt 7-8-DIHYDROPTEROATE cpd28676 MNXM489458 799-TRI-CIS-NEUROSPORENE 799-TRI-CIS-NEUROSPORENE C40H58 538.898 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28677 MNXM489459 7997-TETRA-CIS-LYCOPENE 7997-TETRA-CIS-LYCOPENE C40H56 536.882 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28678 MNXM489622 8-methoxyfuranocoumarin 8-methoxyfuranocoumarin C12H8O4 216.193 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28679 MNXM489758 99-DI-CIS-ZETA-CAROTENE 99-DI-CIS-ZETA-CAROTENE C40H60 540.914 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28680 MNXM490917 A-FATTY-ALCOHOL A-FATTY-ALCOHOL null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28681 MNXM490919 A-GLYCOPROTEIN-WITH-THE-OLIGOSACCHARIDE- A-GLYCOPROTEIN-WITH-THE-OLIGOSACCHARIDE- null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28682 MNXM490926 A-PHOSPHOPROTEIN A-PHOSPHOPROTEIN null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28683 MNXM490956 ACEF-LIPOATE ACEF-LIPOATE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28684 MNXM491018 ACETOACETYL-S-ACP ACETOACETYL-S-ACP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28685 MNXM161056 AgNO3 AgNO3 AgNO3 169.875 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null SQGYOTSLMSWVJD-UHFFFAOYSA-N 32130 InChI=1S/Ag.NO3/c;2-1(3)4/q+1;-1 cpd28686 MNXM491155 ALAS-MONOMER ALAS-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28687 MNXM14187 ALLO-THR ALLO-THR C4H9NO3 119 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null AYFVYJQAPQTCCC-UHFFFAOYSA-N 38263 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) ALLO-THR cpd28688 MNXM491465 AMP-NH2 AMP-NH2 C10H14N6O6P 346 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd28689 MNXM491512 another strange group another strange group CH4NOP 77.022 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28690 MNXM491568 ARCA-MONOMER ARCA-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28691 MNXM491569 ARCB-MONOMER ARCB-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28692 MNXM491671 ATOC-MONOMER ATOC-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28693 MNXM491672 ATOS-MONOMER ATOS-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28694 MNXM148895 Aliphatic-Sulfonates Aliphatic-Sulfonates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Aliphatic-Sulfonates cpd28695 MNXM8270 Alkylphosphonates Alkylphosphonates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 60983;2591 Alkylphosphonates cpd28696 MNXM491198 All-ACPs All-ACPs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28697 MNXM42146 Anions Anions null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 22563 cpd28698 MNXM491523 Antibiotics Antibiotics null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28699 MNXM491709 BAER-MONOMER BAER-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28700 MNXM491710 BAES-MONOMER BAES-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28701 MNXM491719 BARA-MONOMER BARA-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28702 MNXM491728 BASR-MONOMER BASR-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28703 MNXM491729 BASS-MONOMER BASS-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28704 MNXM491812 benzyl-glucosinolate benzyl-glucosinolate C14H18NO9S2 409.425 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28705 MNXM491976 BETA-HYDROXY-CIS-DELTA5-DODECENOYL-ACP BETA-HYDROXY-CIS-DELTA5-DODECENOYL-ACP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28706 MNXM491979 BETA-HYDROXYDECANOYL-ACP BETA-HYDROXYDECANOYL-ACP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28707 MNXM491981 BETA-KETO-CIS-DELTA5-DODECENOYL-ACP BETA-KETO-CIS-DELTA5-DODECENOYL-ACP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28708 MNXM492056 BIOTINLIG-MONOMER BIOTINLIG-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28709 MNXM496733 BOUND-TORT BOUND-TORT null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28710 MNXM491836 Beta-Aspartyl-Peptides Beta-Aspartyl-Peptides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28711 MNXM37902 Bisdiphospho-myo-inositol-polyphosphates Bisdiphospho-myo-inositol-polyphosphates C6H7O30P8 820 ModelSEED -13 1 0 null 0 10000000 10000000 null null null null Bisdiphospho-myo-inositol-polyphosphates cpd28712 MNXM147954 C-Terminal-Amino-Acids C-Terminal-Amino-Acids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C-terminal-Amino-Acids cpd28713 MNXM45131 C4-dicarboxylates C4-dicarboxylates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 61336;66873 C4-dicarboxylates cpd28714 MNXM481903 3'-hydroxyformononetin 3'-hydroxyformononetin C16H12O5 284.268 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28715 MNXM920 3-carboxyhex-2-enedioate 3-carboxyhex-2-enedioate C7H8O6 188.137 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null BJYPZFUWWJSAKC-ARJAWSKDSA-K HMDB60320 17516;13920;22935;3226;58174 InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3- C04002 b124tc;hacon_C HOMO-CIS-ACONITATE cpd28716 MNXM499353 CHEB-MONOMER CHEB-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28717 MNXM499357 CHEY-MONOMER CHEY-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28718 MNXM39843 chlorophyllide chlorophyllide C35H34MgN4O5 614.982 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 38206;13975;23160;3634 C02139 Chlorophyllides cpd28719 MNXM499510 CIS-DELTA3-DECENOYL-ACP CIS-DELTA3-DECENOYL-ACP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28720 MNXM499512 CIS-DELTA5-DODECENOYL-ACP CIS-DELTA5-DODECENOYL-ACP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28721 MNXM499526 CIS-TRANS-POLYISOPRENYL-PP CIS-TRANS-POLYISOPRENYL-PP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28722 MNXM264 4-coumaroyl-CoA 4-coumaroyl-CoA C30H42N7O18P3S 913.679 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null DMZOKBALNZWDKI-MATMFAIHSA-J HMDB60153 15499;11979;1813;20349;57355;85008;85531 InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/b8-5+/t19-,23-,24-,25+,29-/m1/s1 C00223 coucoa P-COUMAROYL-COA cpd28723 MNXM722647 xyloglucan with galactose xyloglucan with galactose C45H76O39 1241.072 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28724 MNXM722646 xyloglucan with fucose xyloglucan with fucose C57H96O51 1597.355 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28725 MNXM512014 Fe(III)-PS Fe(III)-PS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28726 MNXM22469 xylogalacturonan xylogalacturonan C23H34O23 678.508 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 27343 Xylogalacturonan cpd28727 MNXM50336 a diamine a diamine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 23666 Diamines cpd28728 MNXM480250 2-hydroxy-2-methylbutyronitrile 2-hydroxy-2-methylbutyronitrile C5H9NO 99.132 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28729 MNXM73272 peonidin 3,5-diglucoside peonidin 3,5-diglucoside C28H33O16 625.559 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28730 MNXM527294 IBA-CoA IBA-CoA C33H47N8O17P3S 952.759 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28731 MNXM481623 2-trans-indole-3-butyryl-CoA 2-trans-indole-3-butyryl-CoA C33H45N8O17P3S 950.743 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28732 MNXM484255 3-hydroxy-indole-3-butyryl-CoA 3-hydroxy-indole-3-butyryl-CoA C33H47N8O18P3S 968.758 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28733 MNXM484280 3-keto-indole-3-butyryl-CoA 3-keto-indole-3-butyryl-CoA C33H45N8O18P3S 966.743 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28734 MNXM527292 IAA-CoA IAA-CoA C31H51N8O17P3S 932.769 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28735 MNXM1656 Cu Cu Cu 63.546 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null RYGMFSIKBFXOCR-UHFFFAOYSA-N 28694;23376;3874;30052;52630 InChI=1S/Cu cpd28736 MNXM488549 6, 7-dihydroxycoumarin 6, 7-dihydroxycoumarin C9H6O4 178.144 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28737 MNXM479113 2-demethyl-plastoquinol 2-demethyl-plastoquinol C52H80O2 736 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28738 MNXM1580 neryl diphosphate neryl diphosphate C10H17O7P2 311.188 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null GVVPGTZRZFNKDS-YFHOEESVSA-K 16172;14642;25504;7527;57665 InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/b10-7- C02569 CPD-461 cpd28739 MNXM588080 neryl cation neryl cation C10H19 139.26 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28740 MNXM491362 alpha-monothioglycerol alpha-monothioglycerol null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28741 MNXM511534 dithiolthreitol dithiolthreitol null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28742 MNXM531985 MnCl2 MnCl2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28743 MNXM162208 ZnSO4 ZnSO4 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null NWONKYPBYAMBJT-UHFFFAOYSA-L 35176 InChI=1S/H2O4S.Zn/c1-5(2,3)4;/h(H2,1,2,3,4);/q;+2/p-2 CPD0-2393 cpd28744 MNXM507014 CPD-12666 CPD-12666 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28745 MNXM481970 3,4-DHBA 3,4-DHBA C7H6O4 154.122 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28746 MNXM588681 para-nitrophenyl phosphate para-nitrophenyl phosphate C6H4NO6P 219 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null cpd28747 MNXM507018 CPD-12999 CPD-12999 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28748 MNXM169454 (+)-Xylose (+)-Xylose C5H10O5 150.131 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28749 MNXM97136 3-oxo-dihomo gamma-linolenoyl-CoA 3-oxo-dihomo gamma-linolenoyl-CoA C41H62N7O18P3S 1065.958 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null DJFXNRBQUUFIOS-DDQUOPDJSA-J 71481;71539 InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,14-15,27-28,30,34-36,40,52-53H,4-7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 CPD-14404 cpd28750 MNXM484250 3-hydroxy-dihomo gamma-linolenoyl-CoA 3-hydroxy-dihomo gamma-linolenoyl-CoA C41H64N7O18P3S 1067.974 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28751 MNXM97505 dihomo gamma-linolenoyl-2-enoyl-CoA dihomo gamma-linolenoyl-2-enoyl-CoA C41H62N7O17P3S 1049.959 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null WQDZFNIBNFNRLF-XBLGNFGOSA-J 76412;76538 InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,20-21,28-30,34-36,40,51-52H,4-7,10,13,16-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b9-8-,12-11-,15-14-,21-20+/t30-,34-,35-,36+,40-/m1/s1 CPD-14406 cpd28752 MNXM1536 dihomo gamma-linolenoyl-CoA dihomo gamma-linolenoyl-CoA C41H64N7O17P3S 1051.975 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null FJWJALRUNNZIBB-DDQUOPDJSA-J HMDB60185 2046045 27979;20806;2300;74264 InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,28-30,34-36,40,51-52H,4-7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 C03595 CPD-14407 cpd28753 MNXM97401 3-oxo-docosapentaenoyl-CoA 3-oxo-docosapentaenoyl-CoA C43H62N7O18P3S 1089.98 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null SLYKKQSPRFJDAF-HVGANWHPSA-J 73863;73887 InChI=1S/C43H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,29-30,32,36-38,42,54-55H,4,7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 CPD-14423 cpd28754 MNXM484251 3-hydroxy-docosapentaenoyl-CoA 3-hydroxy-docosapentaenoyl-CoA C43H64N7O18P3S 1091.996 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28755 MNXM97365 docosapentaenoyl-2-enoyl-CoA docosapentaenoyl-2-enoyl-CoA C43H62N7O17P3S 1073.981 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HGVXUTAEZALTIG-HKHRKLHHSA-J 76461;76643 InChI=1S/C43H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,22-23,30-32,36-38,42,53-54H,4,7,10,13,16,19-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,23-22+/t32-,36-,37-,38+,42-/m1/s1 CPD-14425 cpd28756 MNXM97364 docosapentaenoyl-CoA docosapentaenoyl-CoA C43H64N7O17P3S 1075.997 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null NDRVWKXEWNMEEO-HVGANWHPSA-J 2046057 63541;73870 InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4,7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 C16166 CPD-14426 cpd28757 MNXM479110 2-dehydro-3-deoxy-D-pentonate 2-dehydro-3-deoxy-D-pentonate C5H7O5 148.115 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28758 MNXM507026 CPD-1790 CPD-1790 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28759 MNXM13490 (+)-bornane-2,5-dione (+)-bornane-2,5-dione C10H14O2 166 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null UDIUFGIXIGLRSM-WKEGUHRASA-N 15392;10755;13;18439;19384;36775 InChI=1S/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10-/m0/s1 C03037 CPD-864 cpd28760 MNXM97093 1-butanone, 4-(methylamino)-1-(3-pyridinyl)- 1-butanone, 4-(methylamino)-1-(3-pyridinyl)- C10H15N2O 178 ModelSEED 1 1 0 null 0 10000000 10000000 null null null null SGDIDUFQYHRMPR-UHFFFAOYSA-O HMDB01240 37753;66878 InChI=1S/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3/p+1 C20361 CPD-14092 cpd28761 MNXM97045 3-succinoylpyridine 3-succinoylpyridine C9H8NO3 179 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null JGSUNMCABQUBOY-UHFFFAOYSA-M HMDB00992 66942;66951 InChI=1S/C9H9NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,12,13)/p-1 C19569 CPD-14094 cpd28762 MNXM507032 CPD-3401 CPD-3401 C16H14O5 286.284 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28763 MNXM57547 Inulin Inulin (2,1-beta-D-fructan) C72H122O61 1999.73 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB14776 15443;10799;10845;169;18519;24854 Inulin cpd28764 MNXM527666 ketoconazol ketoconazol C26H31N4O4 463 ModelSEED 1 1 0 null 0 10000000 10000000 null null null null cpd28765 MNXM3626 5-hydroxy-1,4-naphthoquinone 5-hydroxy-1,4-naphthoquinone C10H3O3 171.132 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null KQPYUDDGWXQXHS-UHFFFAOYSA-N HMDB30773 15794;12130;20574;2062 InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H C03840 HYDROXYNAPHTHOQUINONE cpd28766 MNXM489188 7,2'-dihydroxy-4'-methoxy-isoflavanol carbocation intermediate 1 7,2'-dihydroxy-4'-methoxy-isoflavanol carbocation intermediate 1 C16H17O5 289.307 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28767 MNXM489189 7,2'-dihydroxy-4'-methoxy-isoflavanol carbocation intermediate 2 7,2'-dihydroxy-4'-methoxy-isoflavanol carbocation intermediate 2 C16H19O5 291.323 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28768 MNXM489190 7,2'-dihydroxy-4'-methoxy-isoflavanol-quinonemethide-intermediate-1 7,2'-dihydroxy-4'-methoxy-isoflavanol-quinonemethide-intermediate-1 C16H17O5 289.307 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28769 MNXM489191 7,2'-dihydroxy-4'-methoxy-isoflavanol-quinonemethide-intermediate-2 7,2'-dihydroxy-4'-methoxy-isoflavanol-quinonemethide-intermediate-2 C16H17O5 289.307 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28770 MNXM174184 (S)-3-Hydroxy-3-methylglutarate (S)-3-Hydroxy-3-methylglutarate C6H10O5 162.142 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28771 MNXM507040 CPD-5163 CPD-5163 C120H198N2O37P2 2322 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null cpd28772 MNXM160445 KSCN KSCN CKNS 97.176 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null ZNNZYHKDIALBAK-UHFFFAOYSA-M 30951 InChI=1S/CHNS.K/c2-1-3;/h3H;/q;+1/p-1 cpd28773 MNXM507053 CPD-598 CPD-598 C3H7N3O3 133 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28774 MNXM507056 CPD-6969 CPD-6969 C15H16N2O2 256.304 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28775 MNXM507057 CPD-7020 CPD-7020 C2H5NO3 91.066 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28776 MNXM507058 CPD-7049 CPD-7049 C7H3NO4 165.105 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28777 MNXM483600 3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholanoyl-CoA 3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholanoyl-CoA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28778 MNXM172311 (3S,5R,6R)-5,6-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al (3S,5R,6R)-5,6-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28779 MNXM507059 CPD-7382 CPD-7382 C6H9O3 129.135 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28780 MNXM490907 a methylated acceptor a methylated acceptor null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28781 MNXM490910 a non methylated acceptor a non methylated acceptor null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28782 MNXM4204 (-)-linalool (-)-linalool C10H18O 154.252 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CDOSHBSSFJOMGT-JTQLQIEISA-N 28 InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m0/s1 C11388 CPD-8996 cpd28783 MNXM158720 NiSO4 NiSO4 NiO4S 154.758 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null LGQLOGILCSXPEA-UHFFFAOYSA-L 53001 InChI=1S/Ni.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2 CPD0-1696 cpd28784 MNXM521767 galactosyl sequoyitol galactosyl sequoyitol C13H24O11 356.326 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28785 MNXM345894 1-deoxygalactonojirimycin 1-deoxygalactonojirimycin C6H13NO4 163.173 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28786 MNXM507192 cPMP cPMP C10H13N5O8P 362.215 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28787 MNXM507062 CPD-84 CPD-84 C6H11O6PS 242.183 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28788 MNXM7883 xyloglucan oligosaccharide xyloglucan oligosaccharide null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Xyloglucan-oligosaccharides cpd28789 MNXM7311 a dinucleotide a dinucleotide C10H18O13P2R2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 47885;13207;23823;4626 C01910 cpd28790 MNXM61088 manganese chloride manganese chloride Cl2Mn 125.844 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-2394 cpd28791 MNXM491956 beta-D-glucuronosyl-(1->3)-beta-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-xylosyl-proteoglycan beta-D-glucuronosyl-(1->3)-beta-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-xylosyl-proteoglycan null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28792 MNXM507074 CPD-8650 CPD-8650 C9H10NO6 229.189 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28793 MNXM507075 CPD-8743 CPD-8743 C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28794 MNXM41585 alpha-selinene alpha-selinene C15H24 204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null OZQAPQSEYFAMCY-QLFBSQMISA-N HMDB35810 59961 InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14+,15-/m1/s1 Alpha-selinene cpd28795 MNXM4705 N-acetyl-beta-D-glucosaminyl group N-acetyl-beta-D-glucosaminyl group C8H15NO6 220.225 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 55471 cpd28796 MNXM169207 TDP-glucose TDP-glucose C16H24N2O16P2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28797 MNXM97500 conhydrinone conhydrinone C8H16NO 141.213 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB33364 CPD-14512 cpd28798 MNXM588466 oligomeric urushiol oligomeric urushiol C21H30O2 949.448 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28799 MNXM468714 2,4-dihydroxycinnamate 2,4-dihydroxycinnamate C9H8O4 180.16 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28800 MNXM487537 5,8-dihydroxypsoralen 5,8-dihydroxypsoralen C11H6O5 218.165 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28801 MNXM489598 8-hydroxybergapten 8-hydroxybergapten C12H8O5 232.192 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28802 MNXM126389 (-)-heliannuol A (-)-heliannuol A C15H22O3 250.337 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB39644 cpd28803 MNXM169474 (-)-curcuquinone (-)-curcuquinone C15H20O2 232.322 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28804 MNXM169473 (-)-curcuhydroquinone (-)-curcuhydroquinone C15H22O2 234.338 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28805 MNXM169443 (+)-heliannuol D (+)-heliannuol D C15H22O3 250.337 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28806 MNXM126391 (3R,5S)-5-ethenyl-2,2,8-trimethyl-2,3,4,5-tetrahydro-1-benzoxepine-3,7-diol (3R,5S)-5-ethenyl-2,2,8-trimethyl-2,3,4,5-tetrahydro-1-benzoxepine-3,7-diol C15H20O3 248.321 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB35131 cpd28807 MNXM468539 2,2,6,9-tetramethyl-3,6-dihydro-2H-1-benzoxocine-3,8-diol 2,2,6,9-tetramethyl-3,6-dihydro-2H-1-benzoxocine-3,8-diol C15H20O3 248.321 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28808 MNXM171829 (2S,5R,6R,11S)-11-hydroxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-8-one (2S,5R,6R,11S)-11-hydroxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-8-one C15H24O4 268.352 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28809 MNXM171827 (2S,5R)-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-1-oxaspiro[5.5]undec-8-ene-7,10-dione (2S,5R)-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-1-oxaspiro[5.5]undec-8-ene-7,10-dione C15H22O4 266.336 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28810 MNXM171818 (2S,4R,5R)-4-ethenyl-2-(2-hydroxypropan-2-yl)-8-methyl-1-oxaspiro[4.5]dec-7-ene-6,9-dione (2S,4R,5R)-4-ethenyl-2-(2-hydroxypropan-2-yl)-8-methyl-1-oxaspiro[4.5]dec-7-ene-6,9-dione C15H20O4 264.321 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28811 MNXM169444 (+)-heliannuol F (+)-heliannuol F C15H20O4 264.321 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28812 MNXM169479 (-)-heliannuol E (-)-heliannuol E C15H20O3 248.321 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28813 MNXM169445 (+)-heliannuol K (+)-heliannuol K C15H20O3 248.321 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28814 MNXM507076 CPD-9943 CPD-9943 C10H12O 148.204 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28815 MNXM169739 (1R,2S)-(-)-ephedrine (1R,2S)-(-)-ephedrine C10H15NO 165.235 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28816 MNXM531724 medium-chain ester medium-chain ester null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28817 MNXM89588 glucose-1-phosphate glucose-1-phosphate C6H11O9P 258.121 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HXXFSFRBOHSIMQ-GASJEMHNSA-L HMDB01586;HMDB01306 29548 16077;12967;21001;4169;29042;10246;12320;12970;21004;42623;57629;58601 InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6?/m1/s1 C00103 g1p D-glucose-1-phosphates;GLC-1-P cpd28818 MNXM39264 8-anilino-1-naphthalenesulfonate 8-anilino-1-naphthalenesulfonate C16H12NO3S 299 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null FWEOQOXTVHGIFQ-UHFFFAOYSA-M HMDB61854 39708;2309;39697 InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)/p-1 C11326 CPD-13245 cpd28819 MNXM2609 3-chloro-L-alanine 3-chloro-L-alanine C3H6ClNO2 123.539 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null ASBJGPTTYPEMLP-REOHCLBHSA-N 17403;11770;1471;19979;58132 InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1 C02635 CHLORALAN-CPD cpd28820 MNXM161940 tris-acetate tris-acetate C4H12NO3 122.144 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null PIEPQKCYPFFYMG-UHFFFAOYSA-N HMDB62561 66869 InChI=1S/C4H11NO3.C2H4O2/c5-4(1-6,2-7)3-8;1-2(3)4/h6-8H,1-3,5H2;1H3,(H,3,4) cpd28821 MNXM161941 tris maleate tris maleate C4H12NO3 122.144 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null POSZUTFLHGNLHX-KSBRXOFISA-N 67100 InChI=1S/2C4H11NO3.C4H4O4/c2*5-4(1-6,2-7)3-8;5-3(6)1-2-4(7)8/h2*6-8H,1-3,5H2;1-2H,(H,5,6)(H,7,8)/b;;2-1- cpd28822 MNXM36011 3,4,-dihydroxybutylphosphonate 3,4,-dihydroxybutylphosphonate C4H10O5P 170 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null ZUCRMPBYWBAFDW-UHFFFAOYSA-M InChI=1S/C4H11O5P/c5-3-4(6)1-2-10(7,8)9/h4-6H,1-3H2,(H2,7,8,9)/p-1 CPD0-2099 cpd28823 MNXM89498 2-methylaspartate 2-methylaspartate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CWAYDJFPMMUKOI-UHFFFAOYSA-M InChI=1S/C5H9NO4/c1-5(6,4(9)10)2-3(7)8/h2,6H2,1H3,(H,7,8)(H,9,10)/p-1 CPD0-1614 cpd28824 MNXM161612 three disacharide linked murein units (tetrapeptide crosslinked tetrapeptide (A2pm->D-ala) and tetrapeptide corsslinked tetrapeptide (A2pm->D-ala)) (middle of chain) three disacharide linked murein units (tetrapeptide crosslinked tetrapeptide (A2pm->D-ala) and tetrapeptide corsslinked tetrapeptide (A2pm->D-ala)) (middle of chain) C111H167N21O58 2729.693 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD0-2288 cpd28825 MNXM683435 TDP-rhamnose TDP-rhamnose C17H27N2O14P2 546.361 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28826 MNXM507080 CPD1A0-6100 CPD1A0-6100 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28827 MNXM507081 CPD1A0-6102 CPD1A0-6102 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28828 MNXM681250 S-ACP 6-(3'-hydroxy-2'-(3''-oxobutanoyl)phenyl)-3,5-dioxohexanethioate S-ACP 6-(3'-hydroxy-2'-(3''-oxobutanoyl)phenyl)-3,5-dioxohexanethioate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28829 MNXM507082 CPD1F-92 CPD1F-92 C15H22O3 250.337 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28830 MNXM506964 copalyl diphosphate copalyl diphosphate C21H38O7P2 464.474 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28831 MNXM507083 CPD1G-1530 CPD1G-1530 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28832 MNXM491564 arachidoyl-CoA arachidoyl-CoA C41H70N7O17P3S 1061 ModelSEED -4 1 0 null 0 10000000 10000000 null null null null cpd28833 MNXM484614 4',5,6,7-tetrahydroxyisoflavone 4',5,6,7-tetrahydroxyisoflavone C15H10O6 286.24 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28834 MNXM489420 7-methoxy, 4',5,6,7-tetrahydroxyisoflavone 7-methoxy, 4',5,6,7-tetrahydroxyisoflavone C16H12O6 300.267 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28835 MNXM489062 6-methoxy, 4',5,6,7-tetrahydroxyisoflavone 6-methoxy, 4',5,6,7-tetrahydroxyisoflavone C16H12O6 300.267 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28836 MNXM40675 alfalone alfalone C17H16O5 300.31 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB38811 cpd28837 MNXM14978 6-hydroxyflavone 6-hydroxyflavone C15H12O5 272.257 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null GPZYYYGYCRFPBU-UHFFFAOYSA-N 34472 InChI=1S/C15H10O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9,16H C14137 CPD-8138 cpd28838 MNXM484617 4'-methoxy, 2,6,7-trihydroxyisoflavone 4'-methoxy, 2,6,7-trihydroxyisoflavone C16H14O6 302.283 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28839 MNXM484618 4'-methoxy, 6,7-dihydroxyisoflavone 4'-methoxy, 6,7-dihydroxyisoflavone C16H14O5 286.284 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28840 MNXM484612 4',2,6,7-tetrahydroxyisoflavone 4',2,6,7-tetrahydroxyisoflavone C15H12O6 288.256 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28841 MNXM507084 CPD2GG-5240 CPD2GG-5240 C30H46O6 502.69 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28842 MNXM43371 bayogenin bayogenin C30H48O5 488.706 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null RWNHLTKFBKYDOJ-JEERONPWSA-M 50481 InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/p-1/t19-,20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 cpd28843 MNXM6436 soyasapogenol E soyasapogenol E C30H48O3 456.707 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null FNRBOAGVUNHDIL-LMZUXBMISA-N HMDB34652 62444 InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-23,31-32H,9-18H2,1-7H3/t20-,21+,22+,23-,26+,27-,28+,29+,30+/m0/s1 C17420 CPD-9482 cpd28844 MNXM1856 soyasapogenol B soyasapogenol B C30H50O3 458.723 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null YOQAQNKGFOLRGT-UXXABWCISA-N HMDB34648 9209 InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24+,26+,27-,28+,29+,30+/m0/s1 C08980 CPD-7610 cpd28845 MNXM484196 3-glc, 28-ara-rha-xyl medicagenic acid 3-glc, 28-ara-rha-xyl medicagenic acid C52H82O23 1075.206 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28846 MNXM484197 3-glc, 28-glc medicagenic acid 3-glc, 28-glc medicagenic acid C42H66O16 826.974 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28847 MNXM484198 3-glc, 28-glc-malonyl medicagenic acid 3-glc, 28-glc-malonyl medicagenic acid C45H68O19 913.021 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28848 MNXM484201 3-glc-glc-medicagenic acid 3-glc-glc-medicagenic acid C42H66O16 826.974 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28849 MNXM484202 3-glc-glc-rha, 28-glc medicagenic acid 3-glc-glc-rha, 28-glc medicagenic acid C54H86O25 1135.258 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28850 MNXM484199 3-glc-ara, 28-glc hederagenin 3-glc-ara, 28-glc hederagenin C47H74O18 927.091 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28851 MNXM484200 3-glc-glc-glc, 23-ara, 28-ara-rha-xyl zhanic acid 3-glc-glc-glc, 23-ara, 28-ara-rha-xyl zhanic acid C69H110O38 1547.605 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28852 MNXM484557 3-rha-gal-glc soyasapogenol B 3-rha-gal-glc soyasapogenol B C48H78O18 943.133 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28853 MNXM507085 CPD2GG-5266 CPD2GG-5266 C30H50O 426.724 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28854 MNXM722677 zanhic acid zanhic acid C30H46O7 518.689 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28855 MNXM683475 test2 test2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28856 MNXM507087 CPD4FS-4 CPD4FS-4 C31H44N7O20P3S 959.705 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28857 MNXM2821 ent-cassa-12,15-diene ent-cassa-12,15-diene C20H34 274.489 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null JQPDOKGAOXSRJD-SVEODPQUSA-N 50060 InChI=1S/C20H32/c1-6-15-8-10-17-16(14(15)2)9-11-18-19(3,4)12-7-13-20(17,18)5/h6,8,14,16-18H,1,7,9-13H2,2-5H3/t14-,16-,17-,18-,20+/m1/s1 C18226 CPD-4751 cpd28858 MNXM2822 ent-isokaurene ent-isokaurene C20H32 272.473 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null DQUHDYWUEKWRLN-HPUSYDDDSA-N 50783 InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16-,17+,19-,20-/m1/s1 C20145 CPD-11534 cpd28859 MNXM484246 3-Hydroxy-7-oxo-sandaracopimaradien 3-Hydroxy-7-oxo-sandaracopimaradien C20H30O2 302.456 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28860 MNXM128898 oryzalexin S oryzalexin S C20H32O2 304.472 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB39687 CPD-16616 cpd28861 MNXM146211 3, 7-Dihydroxy-(+)-sandaracopimaradiene 3, 7-Dihydroxy-(+)-sandaracopimaradiene C20H32O2 304.472 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HRWWBCRSPUEXDM-XTMWUNHTSA-N 78256 InChI=1S/C20H32O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14-17,21-22H,1,7-11H2,2-5H3/t14-,15+,16-,17-,19-,20+/m1/s1 CPD-16612 cpd28862 MNXM128897 oryzalexin E oryzalexin E C20H32O2 304.472 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null RGLTYROISYBKIW-BDUQCRIQSA-N HMDB39702 78259 InChI=1S/C20H32O2/c1-6-18(4)11-12-20(22)14(13-18)7-8-15-17(2,3)16(21)9-10-19(15,20)5/h6,13,15-16,21-22H,1,7-12H2,2-5H3/t15-,16-,18-,19-,20+/m1/s1 CPD-16611 cpd28863 MNXM507088 CPD4KF-170 CPD4KF-170 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28864 MNXM511767 ent-cassa-12,15-diene-3alpha-ol ent-cassa-12,15-diene-3alpha-ol C20H32O 288.472 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28865 MNXM116119 ent-cassa-12,15-diene-3alpha-ol-11-keto ent-cassa-12,15-diene-3alpha-ol-11-keto C20H30O2 302.456 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-16675 cpd28866 MNXM116118 ent-cassa-12,15-diene-2,3alpha-ol-11-keto ent-cassa-12,15-diene-2,3alpha-ol-11-keto C20H30O3 318.455 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-16676 cpd28867 MNXM511769 ent-pimaradiene ent-pimaradiene C20H32 272.473 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28868 MNXM148387 3-Hydroxy-7-oxy-sandaracopimaradien 3-Hydroxy-7-oxy-sandaracopimaradien C20H30O2 302.456 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-16613 cpd28869 MNXM148388 3,7-Dioxo-sandaracopimaradien 3,7-Dioxo-sandaracopimaradien C20H28O2 300.44 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-16614 cpd28870 MNXM159058 oryzalexin F oryzalexin F C20H32O2 304.472 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-16615 cpd28871 MNXM2331 3beta-Hydroxy-9beta-pimara-7,15-dien-19,6beta-olide 3beta-Hydroxy-9beta-pimara-7,15-dien-19,6beta-olide C20H28O3 316.439 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null SPZLJXUKZRAIQP-KSYFULEYSA-N 49195;58791 InChI=1S/C20H28O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-16,21H,1,6-9,11H2,2-4H3/t13-,14-,15+,16-,18-,19-,20+/m1/s1 C18016 CPD-9905 cpd28872 MNXM114782 1beta-hydroxy-12,15-cassadien-3,11-dione 1beta-hydroxy-12,15-cassadien-3,11-dione C20H28O3 316.439 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MMRGGLJWHXYKLZ-ALKYXNQTSA-N HMDB31773 72675 InChI=1S/C20H28O3/c1-6-12-9-14(21)18-13(11(12)2)7-8-15-19(3,4)16(22)10-17(23)20(15,18)5/h6,9,11,13,15,17-18,23H,1,7-8,10H2,2-5H3/t11-,13-,15-,17+,18+,20+/m0/s1 CPD-16674 cpd28873 MNXM680583 phytocassane A phytocassane A C20H28O3 316.439 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null XVEOIKIXOSKAFL-FTDAHRIDSA-N HMDB41056 InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,15-17,22H,1,7-8,10H2,2-5H3/t11-,13?,15-,16?,17?,20-/m0/s1 CPD-7094 cpd28874 MNXM114779 phytocassane B phytocassane B C20H30O4 334.455 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null XFRCVLKGZMPUFQ-ILKOOZTQSA-N HMDB41055 72666 InChI=1S/C20H30O4/c1-6-11-9-13(21)15-12(10(11)2)7-8-14-19(3,4)17(23)16(22)18(24)20(14,15)5/h6,9-10,12,14-18,22-24H,1,7-8H2,2-5H3/t10-,12-,14-,15+,16+,17-,18+,20-/m0/s1 CPD-16671 cpd28875 MNXM114780 phytocassane C phytocassane C C20H30O3 318.455 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null YQESGDRIAQDEQE-KETKXCOSSA-N HMDB41058 72668 InChI=1S/C20H30O3/c1-6-12-9-14(21)18-13(11(12)2)7-8-15-19(3,4)16(22)10-17(23)20(15,18)5/h6,9,11,13,15-18,22-23H,1,7-8,10H2,2-5H3/t11-,13-,15-,16-,17+,18+,20+/m0/s1 CPD-16672 cpd28876 MNXM114781 phytocassane D phytocassane D C20H28O3 316.439 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null DGUIKAVSMBLZCL-HHDROYBHSA-N HMDB41057 72669 InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,16-18,23H,1,7-8,10H2,2-5H3/t11-,13-,16-,17+,18-,20-/m0/s1 CPD-16673 cpd28877 MNXM683381 syn-CDP syn-CDP C20H36O7P2 450.448 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28878 MNXM511924 exo-stemodene exo-stemodene C20H32 272.473 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28879 MNXM511770 ent-sandaracopimaradiene-3alpha-ol ent-sandaracopimaradiene-3alpha-ol C20H32O 288.472 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28880 MNXM511747 endo-stemarene endo-stemarene C20H32 272.473 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28881 MNXM489760 9beta-hydroxy-pimara-7,15-diene 9beta-hydroxy-pimara-7,15-diene C20H32 272.473 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28882 MNXM2540 momilactone A momilactone A C20H26O3 314.424 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MPHXYQVSOFGNEN-JGHPTVLTSA-N HMDB36748 49191;58789 InChI=1S/C20H26O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-14,16H,1,6-9,11H2,2-4H3/t13-,14-,16-,18-,19-,20+/m1/s1 C18015 CPD-7092 cpd28883 MNXM128098 momilactone B momilactone B C20H26O4 330.423 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB36749 CPD-16731 cpd28884 MNXM507089 CPD4LZ-113 CPD4LZ-113 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28885 MNXM507090 CPD4LZ-114 CPD4LZ-114 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28886 MNXM507091 CPD4LZ-115 CPD4LZ-115 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28887 MNXM507092 CPD4LZ-15 CPD4LZ-15 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28888 MNXM507093 CPD4LZ-20 CPD4LZ-20 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28889 MNXM507094 CPD4LZ-25 CPD4LZ-25 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28890 MNXM507095 CPD4LZ-263 CPD4LZ-263 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28891 MNXM507096 CPD4LZ-5320 CPD4LZ-5320 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28892 MNXM338648 1-18:1-2:16:0-diacylglycerol 1-18:1-2:16:0-diacylglycerol null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28893 MNXM507097 CPD4LZ-9 CPD4LZ-9 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28894 MNXM2594 15,9'-dicis-phytofluene 15,9'-dicis-phytofluene C40H62 542.93 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null OVSVTCFNLSGAMM-IQEMYQFOSA-N 61990 InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11-,25-15+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30+ C19765 CPD-13171 cpd28895 MNXM36414 3-Deoxyleucocyanidin 3-Deoxyleucocyanidin C15H14O6 290.272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null FSYDWKPCKNCRDI-ABLWVSNPSA-N HMDB41310 27686;1497;20010 InChI=1S/C15H14O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,12-13,16-20H,6H2/t12?,13-/m0/s1 C05907 CPD-11941 cpd28896 MNXM7076 apiferol apiferol C15H14O5 274.273 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null RPKUCYSGAXIESU-ABLWVSNPSA-N HMDB37232 74812;29520 InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,12-13,16-19H,7H2/t12?,13-/m0/s1 C12124 CPD-11940 cpd28897 MNXM526117 GST-cyanidin-3-glucoside GST-cyanidin-3-glucoside null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28898 MNXM51436 docosane docosane C22H46 310.605 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HOWGUJZVBDQJKV-UHFFFAOYSA-N HMDB61865 46050;30271;46049 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 cpd28899 MNXM481876 2H-1-benzopyran-2-one, 6-(beta-D-glucopyranosyloxy)-7-hydroxy- 2H-1-benzopyran-2-one, 6-(beta-D-glucopyranosyloxy)-7-hydroxy- C20H42 282.552 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28900 MNXM54855 4',5,7-trihydroxyisoflavone 4'-beta-D-glucopyranoside 4',5,7-trihydroxyisoflavone 4'-beta-D-glucopyranoside C21H20O10 432.383 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28901 MNXM26894 20-hydroxyeicosanoate 20-hydroxyeicosanoate C20H40O3 328.534 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null JLDIWYKSFMPIDW-UHFFFAOYSA-M 79190 InChI=1S/C20H40O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h21H,1-19H2,(H,22,23)/p-1 cpd28902 MNXM481833 23-hydroxytricosanoate 23-hydroxytricosanoate C23H46O3 370.615 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28903 MNXM29118 24-hydroxytetracosanoate 24-hydroxytetracosanoate C24H48O3 384.641 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null OVBKVWSHXDCSTK-UHFFFAOYSA-M 76610;76930 InChI=1S/C24H48O3/c25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24(26)27/h25H,1-23H2,(H,26,27)/p-1 cpd28904 MNXM468387 14-heptacosanone 14-heptacosanone C27H54O 394.723 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28905 MNXM725083 C18-n-Alkane C18-n-Alkane C18H38 254.498 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null RZJRJXONCZWCBN-UHFFFAOYSA-N HMDB33721 32926 InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3 CPD-16902 cpd28906 MNXM468378 13-pentacosanone 13-pentacosanone C25H50O 366.669 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28907 MNXM99969 n-pentatriacontane n-pentatriacontane C35H72 492.954 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28908 MNXM76616 2,6,6-trimethylbicyclo(3.1.1)heptane 2,6,6-trimethylbicyclo(3.1.1)heptane C10H18 138.252 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null XOKSLPVRUOBDEW-UHFFFAOYSA-N 35710 InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3 cpd28909 MNXM83841 n-tetradecane n-tetradecane C14H30 198.391 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null BGHCVCJVXZWKCC-UHFFFAOYSA-N HMDB59907 41253;32907;41252 InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3 cpd28910 MNXM468321 11-tricosanone 11-tricosanone C23H46O 338.616 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28911 MNXM468427 17-tritriacontanone 17-tritriacontanone C33H66O 478.884 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28912 MNXM468379 13-tetradecen-11-yn-1-ol 13-tetradecen-11-yn-1-ol C14H24O 208.343 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28913 MNXM101500 18-hydroxy stearic acid 18-hydroxy stearic acid C18H36O3 300.481 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null VLHZUYUOEGBBJB-UHFFFAOYSA-M 79182;86046 InChI=1S/C18H36O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h19H,1-17H2,(H,20,21)/p-1 CPD-17640 cpd28914 MNXM28962 19-hydroxy-nonadecanoic acid 19-hydroxy-nonadecanoic acid C19H38O3 314.507 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null LSEAKSNIGVHVQY-UHFFFAOYSA-M 79179 InChI=1S/C19H38O3/c20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19(21)22/h20H,1-18H2,(H,21,22)/p-1 cpd28915 MNXM26828 2-hydroxy-26:0 fatty acid 2-hydroxy-26:0 fatty acid C26H52O3 412.695 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null IFYDZTDBJZWEPK-UHFFFAOYSA-M 76728;76986 InChI=1S/C26H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(27)26(28)29/h25,27H,2-24H2,1H3,(H,28,29)/p-1 cpd28916 MNXM23474 22-tricosenoate 22-tricosenoate C23H44O2 352.599 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null YGTSVJQQDISEHZ-UHFFFAOYSA-M 73736 InChI=1S/C23H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2H,1,3-22H2,(H,24,25)/p-1 cpd28917 MNXM9977 2-nonaprenyl-6-hydroxyphenol 2-nonaprenyl-6-hydroxyphenol C51H78O2 723.176 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null PKYZMVIVZPJXFM-XBVQZQHUSA-N 84517 InChI=1S/C51H78O2/c1-40(2)20-11-21-41(3)22-12-23-42(4)24-13-25-43(5)26-14-27-44(6)28-15-29-45(7)30-16-31-46(8)32-17-33-47(9)34-18-35-48(10)38-39-49-36-19-37-50(52)51(49)53/h19-20,22,24,26,28,30,32,34,36-38,52-53H,11-18,21,23,25,27,29,31,33,35,39H2,1-10H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-38+ CPD-9868 cpd28918 MNXM56110 1-heptacosanol 1-heptacosanol C27H56O 396.739 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null ULCZGKYHRYJXAU-UHFFFAOYSA-N 133981 InChI=1S/C27H56O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28/h28H,2-27H2,1H3 cpd28919 MNXM526231 heptadecanoate, methyl ester heptadecanoate, methyl ester C18H36O2 284.481 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28920 MNXM2847 3-nonaprenyl-4-hydroxybenzoate 3-nonaprenyl-4-hydroxybenzoate C52H78O3 751.186 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null YKKKMRBEPIZPBH-XWEAJCOCSA-M 18162;14665;25583;7618;84501;84502 InChI=1S/C52H78O3/c1-40(2)19-11-20-41(3)21-12-22-42(4)23-13-24-43(5)25-14-26-44(6)27-15-28-45(7)29-16-30-46(8)31-17-32-47(9)33-18-34-48(10)35-36-49-39-50(52(54)55)37-38-51(49)53/h19,21,23,25,27,29,31,33,35,37-39,53H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,54,55)/p-1/b41-21+,42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+ C03885 NONAPRENYL-4-HYDROXYBENZOATE cpd28921 MNXM29254 2-hydroxy-eicosanoate 2-hydroxy-eicosanoate C20H40O3 328.534 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPLYLXYEVLGWFJ-UHFFFAOYSA-M HMDB61659 76732;76992 InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)20(22)23/h19,21H,2-18H2,1H3,(H,22,23)/p-1 cpd28922 MNXM478728 2-carbomethoxynaphthalene 2-carbomethoxynaphthalene C12H10O2 186.21 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28923 MNXM527179 homoglutamine homoglutamine C6H12N2O3 160.172 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28924 MNXM167423 chlorophyll a' chlorophyll a' C55H72MgN4O5 893.503 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null REFBLEJUPUPWLM-ZIKVDTMDSA-N InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,59,61H,1,14-25,27H2,2-12H3/b34-26+,44-28-,46-29-,47-30- chlaemr CPD-10334 cpd28925 MNXM169518 (11-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15, 16-tetradecahydrocyclopenta[a]phenanthren-3-yl) formate (11-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15, 16-tetradecahydrocyclopenta[a]phenanthren-3-yl) formate C20H30O4 334.455 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28926 MNXM109129 syringaldehyde syringaldehyde C9H10O4 182 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null KCDXJAYRVLXPFO-UHFFFAOYSA-M 67380 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3/p-1 CPD-17106 cpd28927 MNXM172185 (3RS)-3-hydroxyhexadecanoic acid (3RS)-3-hydroxyhexadecanoic acid C16H32O3 272.427 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28928 MNXM491532 Ap5A Ap5A C20H29N10O22P5 916.372 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28929 MNXM14267 2-hydroxypentanoic acid 2-hydroxypentanoic acid C5H10O3 118.132 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null JRHWHSJDIILJAT-UHFFFAOYSA-M HMDB01863 60630;60647 InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1 CPD-16713 cpd28930 MNXM480645 2-monohexadecanoylglycerol 2-monohexadecanoylglycerol C19H38O4 330.507 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28931 MNXM153266 4-O-beta-D-glucopyranosyl-D-glucitol 4-O-beta-D-glucopyranosyl-D-glucitol C12H24O11 344.315 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-16555 cpd28932 MNXM47007 2Z-octadecenoic acid 2Z-octadecenoic acid C18H34O2 282.465 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null LKOVPWSSZFDYPG-MSUUIHNZSA-M 50575 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/p-1/b17-16- CPD-16711 cpd28933 MNXM499524 cis-sinapic acid cis-sinapic acid C11H12O5 224.213 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null PCMORTLOPMLEFB-ARJAWSKDSA-M HMDB34069 76350 InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/p-1/b4-3- cpd28934 MNXM1721 decaprenyl diphosphate decaprenyl diphosphate C50H84O7P2 859.157 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null FSCYHDCTHRVSKN-CMVHWAPMSA-K HMDB59616 2162214 18239;10543;12808;23654;53043;58418;60721;61011;81671;87356 InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+ C04509;C17432;C18321 decdp CPD-11984;CPD-9452;CPD-9610 cpd28935 MNXM52557 (3R-cis) (-)-dihydro-3,4-dihydroxy-2(3H)-furanone (3R-cis) (-)-dihydro-3,4-dihydroxy-2(3H)-furanone C4H6O4 118.089 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null SGMJBNSHAZVGMC-PWNYCUMCSA-N HMDB00349;HMDB02475 87625 InChI=1S/C4H6O4/c5-2-1-8-4(7)3(2)6/h2-3,5-6H,1H2/t2-,3-/m1/s1 cpd28936 MNXM55326 1-glyceryl stearate 1-glyceryl stearate C21H42O4 358.56 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null VBICKXHEKHSIBG-UHFFFAOYSA-N HMDB31075 75555;73789;75557 InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3 cpd28937 MNXM499397 cholest-5-ene-3-ol, 24-methyl cholest-5-ene-3-ol, 24-methyl null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28938 MNXM104013 1,2-anhydro-myo-inositol 1,2-anhydro-myo-inositol C6H10O5 162.142 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 67229 cpd28939 MNXM507471 D-fructose, O-beta-D-fructofuranosyl-(2->1)-O-beta-D-fructofuranosyl-(2->1)- D-fructose, O-beta-D-fructofuranosyl-(2->1)-O-beta-D-fructofuranosyl-(2->1)- C18H32O16 504.441 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28940 MNXM156911 D-myo-Inositol, 1-O-alpha-D-galactopyranosyl- D-myo-Inositol, 1-O-alpha-D-galactopyranosyl- C12H22O11 342.299 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPDQT-235 cpd28941 MNXM507470 D-fructose, 6-O-beta-D-fructofuranosyl- D-fructose, 6-O-beta-D-fructofuranosyl- C12H22O11 342.299 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28942 MNXM179340 1,6-anhydroglucose 1,6-anhydroglucose C6H10O5 162.142 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28943 MNXM128012 O-methyl phosphate O-methyl phosphate CH5O4P 112.022 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CAAULPUQFIIOTL-UHFFFAOYSA-L HMDB61711 340824;59761 InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)/p-2 CPD-10815 cpd28944 MNXM82475 2-O-beta-D-glucopyranosyl-beta-D-glucopyranose 2-O-beta-D-glucopyranosyl-beta-D-glucopyranose C12H22O11 342.299 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null PZDOWFGHCNHPQD-VNNZMYODSA-N 1230 InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9-,10+,11-,12-/m1/s1 C08250 CPD-13242 cpd28945 MNXM343276 1-aci-nitro-2-indolylethane 1-aci-nitro-2-indolylethane C10H10N2O2 190.201 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28946 MNXM480641 2-methylsulfinylethyl glucosinolate 2-methylsulfinylethyl glucosinolate C10H19NO10S3 409.441 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28947 MNXM115975 1-methoxyindole-3-carbaldehyde 1-methoxyindole-3-carbaldehyde C10H9NO2 175.187 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB40972 cpd28948 MNXM101974 4-methoxyindole-3-carbaldehyde 4-methoxyindole-3-carbaldehyde C10H9NO2 175.187 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPDQT-264 cpd28949 MNXM527401 indole 3-carboxylic acid methyl ester indole 3-carboxylic acid methyl ester C10H9NO2 175.187 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28950 MNXM371434 1-methoxy-3-indoleacetonitrile 1-methoxy-3-indoleacetonitrile C11H10N2O 186.213 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28951 MNXM468463 1H-indole-3-acetonitrile, 4-methoxy- 1H-indole-3-acetonitrile, 4-methoxy- C11H10N2O 186.213 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28952 MNXM484555 3-pyridinecarboxylic acid, mononucleotide 3-pyridinecarboxylic acid, mononucleotide C11H14NO9P 335.207 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28953 MNXM480748 2-O-L-ramnopyranosyl-4-deoxy-alpha-L-threo-hex-4-enopyranosiduronoic acid 2-O-L-ramnopyranosyl-4-deoxy-alpha-L-threo-hex-4-enopyranosiduronoic acid null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB41096 cpd28954 MNXM488654 6-(2-methoxybenzylamino)purine 6-(2-methoxybenzylamino)purine C13H13N5O 255.279 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28955 MNXM576387 N-(E-4-coumaroyl)-aspartate N-(E-4-coumaroyl)-aspartate C13H13NO6 279.249 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28956 MNXM171830 (2S,5S,10R)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-ene (2S,5S,10R)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-ene C15H26 206.37 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28957 MNXM26086 (Z)-10-pentadecenoic acid (Z)-10-pentadecenoic acid C15H28O2 240.385 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null APXSAEQXOXTDAM-WAYWQWQTSA-M 75089 InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h5-6H,2-4,7-14H2,1H3,(H,16,17)/p-1/b6-5- cpd28958 MNXM174093 (indole-3-acetyl)-glucan (indole-3-acetyl)-glucan C16H19NO7 337.329 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28959 MNXM174297 1,14-tetradecanedicarboxylic acid 1,14-tetradecanedicarboxylic acid C16H30O4 286.411 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28960 MNXM174298 1,16-dihydroxyhexadecane 1,16-dihydroxyhexadecane C16H34O2 258.443 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28961 MNXM179344 1,7,16-hexadecanetriol 1,7,16-hexadecanetriol C16H34O3 274.443 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28962 MNXM14205 2-benzoyloxy-3-butenyl glucosinolate 2-benzoyloxy-3-butenyl glucosinolate C18H23NO11S2 493.5 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null InChI=1S/C18H23NO11S2/c1-2-11(28-17(24)10-6-4-3-5-7-10)8-13(19-30-32(25,26)27)31-18-16(23)15(22)14(21)12(9-20)29-18/h2-7,11-12,14-16,18,20-23H,1,8-9H2,(H,25,26,27)/b19-13-/t11?,12-,14-,15+,16-,18+/m1/s1/CRV:32.6 CPD-12421 cpd28963 MNXM14719 4-benzoyloxybutyl glucosinolate 4-benzoyloxybutyl glucosinolate C18H25NO11S2 495.516 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null InChI=1S/C18H25NO11S2/c20-10-12-14(21)15(22)16(23)18(29-12)31-13(19-30-32(25,26)27)8-4-5-9-28-17(24)11-6-2-1-3-7-11/h1-3,6-7,12,14-16,18,20-23H,4-5,8-10H2,(H,25,26,27)/b19-13+/t12-,14-,15+,16-,18+/m1/s1/CRV:32.6 CPD-12420 cpd28964 MNXM174266 (Z,Z)-6,9-octadecadienedioic acid (Z,Z)-6,9-octadecadienedioic acid C18H30O4 310.433 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28965 MNXM150265 18-hydroxylinoleic acid 18-hydroxylinoleic acid C18H32O3 296.449 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null KPBOLLJJMHIJPH-PQZOIKATSA-M 132029;132472 InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/p-1/b2-1-,7-5- CPD-17376 cpd28966 MNXM173414 (6Z,9Z)-octadeca-6,9-diene-1,18-diol (6Z,9Z)-octadeca-6,9-diene-1,18-diol C18H34O2 282.465 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28967 MNXM169527 (12Z)-octadecene-1,9,18-triol (12Z)-octadecene-1,9,18-triol C18H36O3 300.481 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28968 MNXM489746 9-octadecene-1,18-diol 9-octadecene-1,18-diol C18H36O2 284.481 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28969 MNXM148579 1,18-octadecanediol 1,18-octadecanediol C18H38O2 286.497 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-17643 cpd28970 MNXM521757 GA71 GA71 C19H24O6 348.395 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28971 MNXM521749 GA27 GA27 C19H24O6 348.395 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28972 MNXM521754 GA41 GA41 C20H28O8 396.436 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28973 MNXM588344 O-beta-D-glucopyranosylzeatin riboside O-beta-D-glucopyranosylzeatin riboside C21H31N5O10 513.503 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28974 MNXM105928 4H-1-benzopyran-4-one, 7-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-3-(beta-D-galactopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)- 4H-1-benzopyran-4-one, 7-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-3-(beta-D-galactopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)- C27H30O15 594.525 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28975 MNXM481840 24-demethylbrassinolide 24-demethylbrassinolide C27H46O6 466.657 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28976 MNXM481842 24-epiteasterone 24-epiteasterone C28H48O4 448.685 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28977 MNXM481843 24-epityphasterol 24-epityphasterol C28H48O4 448.685 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28978 MNXM172686 (5alpha,24R)-ergostan-3-one (5alpha,24R)-ergostan-3-one C29H50O 414.713 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28979 MNXM481841 24-dihydrocycloartenol 24-dihydrocycloartenol C30H52O 428.74 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28980 MNXM29181 1-benzopyrylium, 2-(3,4-dihydroxyphenyl)-5-(beta-D-glucopyranosyloxy)-7-hydroxy-3-[(2-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]-, chloride 1-benzopyrylium, 2-(3,4-dihydroxyphenyl)-5-(beta-D-glucopyranosyloxy)-7-hydroxy-3-[(2-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]-, chloride C32H39O20 743.648 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB37980 C20493 CPD-18094 cpd28981 MNXM468395 15,15'-cis-phytoene 15,15'-cis-phytoene C40H64 544.946 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28982 MNXM482018 3,4-epithiobutyl nitrile 3,4-epithiobutyl nitrile C4H5NS 99.15 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28983 MNXM484261 3-hydroxybutyl nitrile 3-hydroxybutyl nitrile C4H7NO 85.105 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28984 MNXM496790 butanal, 2,3,4-trihydroxy-, (2R,3R)-rel- butanal, 2,3,4-trihydroxy-, (2R,3R)-rel- C4H8O4 120.105 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28985 MNXM487393 4-[(4-pyridinyl)oxy]-1-butanol 4-[(4-pyridinyl)oxy]-1-butanol C5H5NO 95.101 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null GCNTZFIIOFTKIY-UHFFFAOYSA-N 133125;87614 InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7) cpd28986 MNXM488429 5-methylsufinylpentyl nitrile 5-methylsufinylpentyl nitrile C6H11NOS 145.219 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28987 MNXM489013 6-deoxy-alpha-L-mannopyranose 6-deoxy-alpha-L-mannopyranose C6H12O5 164.158 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28988 MNXM491314 alpha-Ketopantoate alpha-Ketopantoate C7H12O3 144.17 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28989 MNXM723330 2-butylbutanoic acid 2-butylbutanoic acid C8H16O2 144.213 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null OBETXYAYXDNJHR-UHFFFAOYSA-M HMDB31230;HMDB62546 89058 InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1 cpd28990 MNXM173954 (cyanomethyl)benzene (cyanomethyl)benzene C8H7N 117.15 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28991 MNXM481211 2-phenylethylaldoxime 2-phenylethylaldoxime C9H11NO 149.192 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28992 MNXM488741 6-(L-erythro-1,2-dihydroxy-3-triphosphooxypropyl)-7,8-dihydropterin 6-(L-erythro-1,2-dihydroxy-3-triphosphooxypropyl)-7,8-dihydropterin C9H16N5O13P3 495.172 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28993 MNXM527406 indole-3-carboxylic acid beta-D-glucopyranosyl ester indole-3-carboxylic acid beta-D-glucopyranosyl ester C15H17NO7 323.302 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28994 MNXM489055 6-hydroxyindole-3-carboxylic acd 6-O-beta-D-glucopyranoside 6-hydroxyindole-3-carboxylic acd 6-O-beta-D-glucopyranoside C15H17NO8 339.301 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28995 MNXM489057 6-hydroxyindole-3-carboxylic acid beta-D-glucopyranosyl ester 6-hydroxyindole-3-carboxylic acid beta-D-glucopyranosyl ester C15H17NO8 339.301 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28996 MNXM722361 UDP-D-xylo-4-keto-hexuronate UDP-D-xylo-4-keto-hexuronate C15H18N2O12 418.313 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28997 MNXM511450 dihydrozeatin riboside-5'-monophosphate dihydrozeatin riboside-5'-monophosphate C15H24N5O8P 433.357 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd28998 MNXM20011 2'-O-Acetyl-ADP-ribose 2'-O-Acetyl-ADP-ribose C17H25N5O15P2 601.356 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null BFNOPXRXIQJDHO-YDKGJHSESA-L 76279;83767 InChI=1S/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/p-2/t7-,8-,10-,11-,12-,13-,16-,17?/m1/s1 C20658 CPD-14762 cpd28999 MNXM371437 1-methoxyindole 3-carboxylic acid methyl ester 1-methoxyindole 3-carboxylic acid methyl ester C11H11NO2 189.213 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29000 MNXM722365 UDP-L-threo-4-pentosulose UDP-L-threo-4-pentosulose C14H18N2O10 374.304 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29001 MNXM489056 6-hydroxyindole-3-carboxylic acid 6-O-(6'-malonyl)beta-D-glucopyranoside 6-hydroxyindole-3-carboxylic acid 6-O-(6'-malonyl)beta-D-glucopyranoside C18H19NO11 425.348 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29002 MNXM488663 6-(2methoxybenzylamino)purine-9-beta-D-ribofuranoside 6-(2methoxybenzylamino)purine-9-beta-D-ribofuranoside C18H21N5O5 387.394 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29003 MNXM511432 dihidrozeatin riboside-O-glucoside dihidrozeatin riboside-O-glucoside C20H31N5O10 501.492 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29004 MNXM80321 quercetin 3-O-[6''-O-rhamnosyl)glucoside] 7-O-rhamnoside quercetin 3-O-[6''-O-rhamnosyl)glucoside] 7-O-rhamnoside C33H40O20 756.667 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29005 MNXM27794 cyanidin 3-O-[2''-O-(xylosyl) glucoside] 5-O-(6'''-O-malonyl) glucoside cyanidin 3-O-[2''-O-(xylosyl) glucoside] 5-O-(6'''-O-malonyl) glucoside C35H41O23 829.695 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29006 MNXM25832 cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) glucoside] 5-O-glucoside cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) glucoside] 5-O-glucoside C43H49O24 949.846 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29007 MNXM25980 peonidin 3-[6-(3-glucosylcaffeyl)glucoside]-5-glucoside peonidin 3-[6-(3-glucosylcaffeyl)glucoside]-5-glucoside C43H49O24 949.846 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29008 MNXM23879 cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-coumaroyl) glucoside] 5-O-malonylglucoside cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-coumaroyl) glucoside] 5-O-malonylglucoside C44H47O25 975.84 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null NXTHTMNXJOEVLR-RBRVVFPSSA-M 72650;72705 InChI=1S/C50H56O30/c51-14-29-36(61)39(64)43(68)48(77-29)73-21-5-1-18(2-6-21)3-8-33(58)70-16-31-38(63)41(66)46(80-47-42(67)35(60)25(55)15-72-47)50(79-31)76-28-12-22-26(74-45(28)19-4-7-23(53)24(54)9-19)10-20(52)11-27(22)75-49-44(69)40(65)37(62)30(78-49)17-71-34(59)13-32(56)57/h1-12,25,29-31,35-44,46-51,55,60-69H,13-17H2,(H3-,52,53,54,56,57)/p-1/b8-3+/t25-,29-,30-,31-,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,46-,47+,48-,49-,50-/m1/s1 CPD-15234 cpd29009 MNXM25423 cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-O-(glucosyl)-p-coumaroyl) glucoside] 5-O-glucoside cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-O-(glucosyl)-p-coumaroyl) glucoside] 5-O-glucoside C47H55O27 1051.935 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29010 MNXM27514 cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-coumaroyl) glucoside] 5-O-glucoside cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-coumaroyl) glucoside] 5-O-glucoside C52H55O26 1095.991 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29011 MNXM23366 cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-O-(glucosyl) p-coumaroyl) glucoside] 5-O-glucoside cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-O-(glucosyl) p-coumaroyl) glucoside] 5-O-glucoside C58H65O31 1258.133 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29012 MNXM29267 cyanidin 3-O-[2-O-(2-O-(sinapoyl)-bata-D-xylopyranosyl) 6-O-(4-O-(beta-D-glucopyranosyl)-p-coumaroyl-bata-D-glucopyranoside] 5-O-[6-O-(malonyl) bata-D-glucopyranoside] cyanidin 3-O-[2-O-(2-O-(sinapoyl)-bata-D-xylopyranosyl) 6-O-(4-O-(beta-D-glucopyranosyl)-p-coumaroyl-bata-D-glucopyranoside] 5-O-[6-O-(malonyl) bata-D-glucopyranoside] C61H67O34 1344.18 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29013 MNXM527523 isopentyenyladenine riboside monophoshate isopentyenyladenine riboside monophoshate C14H22N5O7P 403.331 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29014 MNXM507103 CPDQT-375 CPDQT-375 C14H22N5O8P 419.33 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29015 MNXM507104 CPDQT-376 CPDQT-376 C14H22N5O8P 419.33 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29016 MNXM125774 3,3'-dihydroxy-beta,epsilon-carotene-4-one 3,3'-dihydroxy-beta,epsilon-carotene-4-one C40H54O3 582.865 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-14883 cpd29017 MNXM488452 5-O-[6'''-O-(malonyl) glucoside] 5-O-[6'''-O-(malonyl) glucoside] C50H57O30 1137.982 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29018 MNXM23846 26-hydroxyhexacosanoate 26-hydroxyhexacosanoate C26H52O3 412.695 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null GGDUSUKUCOFETL-UHFFFAOYSA-M 76305;76325 InChI=1S/C26H52O3/c27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26(28)29/h27H,1-25H2,(H,28,29)/p-1 cpd29019 MNXM481849 25-hydroxypentacosanoate 25-hydroxypentacosanoate C25H50O3 398.668 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29020 MNXM496903 C22:0-CoA C22:0-CoA C43H74N7O17P3S 1086.076 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29021 MNXM468366 13-heptacosanol 13-heptacosanol C27H56O 396.739 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29022 MNXM116165 14-heptacosanol 14-heptacosanol C27H56O 396.739 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB31037 cpd29023 MNXM468390 14-nonacosanol 14-nonacosanol C29H60O 424.792 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29024 MNXM116182 15-nonacosanol 15-nonacosanol C29H60O 424.792 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB33180 cpd29025 MNXM116176 15-hentriacontanol 15-hentriacontanol C31H64O 452.846 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB29995 cpd29026 MNXM56063 16-hentriacontanol 16-hentriacontanol C31H64O 452.846 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CLDFUWPQRCVRHQ-UHFFFAOYSA-N 35985 InChI=1S/C31H64O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3 cpd29027 MNXM507105 CPDQT-430 CPDQT-430 C9H11N2 146.191 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29028 MNXM525873 Gifblaar poison Gifblaar poison C2H3FO2 78.043 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29029 MNXM481990 3,4-dihydrobenzoic acid-3-O-glucoside 3,4-dihydrobenzoic acid-3-O-glucoside C13H16O9 316.264 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29030 MNXM487046 4-HBA 4-HBA C7H6O3 138.123 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29031 MNXM468782 2,6-DHBA 2,6-DHBA C7H6O4 154.122 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29032 MNXM491794 benzoic acid ester benzoic acid ester null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29033 MNXM491774 benzoic acid 2-O-glucoside benzoic acid 2-O-glucoside null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29034 MNXM507106 CPDQT-447 CPDQT-447 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29035 MNXM491775 benzoic acid 3-O-glucoside benzoic acid 3-O-glucoside null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29036 MNXM484260 3-hydroxybenzoic acid glucose ester 3-hydroxybenzoic acid glucose ester null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29037 MNXM491777 benzoic acid 4-O-glucoside benzoic acid 4-O-glucoside null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29038 MNXM487092 4-hydroxybenzoic acid glucose ester 4-hydroxybenzoic acid glucose ester null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29039 MNXM480299 2-hydroxybenzoic acid 3-O-glucoside 2-hydroxybenzoic acid 3-O-glucoside null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29040 MNXM480300 2-hydroxybenzoic acid 4-O-glucoside 2-hydroxybenzoic acid 4-O-glucoside null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29041 MNXM480301 2-hydroxybenzoic acid 5-O-glucoside 2-hydroxybenzoic acid 5-O-glucoside null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29042 MNXM487089 4-hydroxybenzoic acid 3-O-glucoside 4-hydroxybenzoic acid 3-O-glucoside null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29043 MNXM484258 3-hydroxybenzoic acid 4-O-glucoside 3-hydroxybenzoic acid 4-O-glucoside null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29044 MNXM481995 3,4-dihydroxybenzoic acid glucose ester 3,4-dihydroxybenzoic acid glucose ester null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29045 MNXM28288 (9Z,12Z,15Z)-2-hydroperoxyoctadeca-9,12,15-trienoic acid (9Z,12Z,15Z)-2-hydroperoxyoctadeca-9,12,15-trienoic acid C18H30O4 310.433 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29046 MNXM680680 plastoquinol A plastoquinol A C53H84O2 753.245 ModelSEED 2 1 0 null 0 10000000 10000000 null null null null cpd29047 MNXM489623 8-methoxypsoralen 8-methoxypsoralen C12H8O4 216.193 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29048 MNXM488338 5-hydroxy-8-methoxypsoralen 5-hydroxy-8-methoxypsoralen C12H8O5 232.192 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29049 MNXM164039 1-hydroxy-3-indolylmethyl glucosinolate 1-hydroxy-3-indolylmethyl glucosinolate C16H19N2O10S2 463.453 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-19470 cpd29050 MNXM683397 TAG(18:1(9Z)/18:1(9Z)/18:3(9Z,12Z,15Z)) TAG(18:1(9Z)/18:1(9Z)/18:3(9Z,12Z,15Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29051 MNXM66694 1-(9Z,12Z-octadecadienoyl)-2-hexadecanoyl-glycero-3-phosphate 1-(9Z,12Z-octadecadienoyl)-2-hexadecanoyl-glycero-3-phosphate C37H67O8P 670.905 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null cpd29052 MNXM66479 1-16:0-2-18:3(9Z,12Z,15Z)-phosphatidate 1-16:0-2-18:3(9Z,12Z,15Z)-phosphatidate C37H65O8P 668.889 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null cpd29053 MNXM69726 1-(9Z,12Z-octadecadienoyl)-2-(11Z-eicosenoyl)-glycero-3-phosphocholine 1-(9Z,12Z-octadecadienoyl)-2-(11Z-eicosenoyl)-glycero-3-phosphocholine C46H86NO8P 812.161 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null OJHJKEBRZSDTTL-VHWCKNCUSA-N HMDB08144 89574 InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h15,17,20-22,24,44H,6-14,16,18-19,23,25-43H2,1-5H3/b17-15-,22-20-,24-21-/t44-/m1/s1 cpd29054 MNXM32178 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine C37H74NO8P 691.967 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null SLKDGVPOSSLUAI-PGUFJCEWSA-N HMDB08923;HMDB05317 73005;73127 InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m1/s1 pe160 CPD-12819 cpd29055 MNXM71458 1,2-di-(9Z-hexadecenoyl)-sn-glycero-3-phosphoethanolamine 1,2-di-(9Z-hexadecenoyl)-sn-glycero-3-phosphoethanolamine C37H70NO8P 687.936 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB08957;HMDB05342 pe161 CPD-17086 cpd29056 MNXM71406 1-16:0-2-16:1(9Z)-phosphatidylethanolamine 1-16:0-2-16:1(9Z)-phosphatidylethanolamine C37H72NO8P 689.951 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CZOSTDZGCCEZTJ-WMHOIYFHSA-N HMDB08924 73999;74908 InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35H,3-13,15,17-34,38H2,1-2H3,(H,41,42)/b16-14-/t35-/m1/s1 cpd29057 MNXM71821 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(9Z,12Z-octadecadienoyl)-glycero-3-phosphoethanolamine 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(9Z,12Z-octadecadienoyl)-glycero-3-phosphoethanolamine C42H74NO8P 752.022 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB09159 cpd29058 MNXM73830 1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) 1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) C42H80O10P 776.062 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null ZEFGRNLJASLRBZ-QIJYXWHJSA-M HMDB10604 72845;73242 InChI=1S/C42H81O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39-40,43-44H,3-17,19,21-38H2,1-2H3,(H,47,48)/p-1/b20-18-/t39-,40+/m0/s1 cpd29059 MNXM73867 1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) 1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) C42H78O10P 774.046 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null DSNRWDQKZIEDDB-SQYFZQSCSA-M HMDB10634 75163;75181;75385 InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/p-1/b19-17-,20-18-/t39-,40+/m0/s1 cpd29060 MNXM468435 18:1(9Z)-18:2(9Z,12Z)-PG 18:1(9Z)-18:2(9Z,12Z)-PG C42H76O10P 772.03 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29061 MNXM468436 18:2(9Z,12Z)-18:1(9Z)-PG 18:2(9Z,12Z)-18:1(9Z)-PG C42H76O10P 772.03 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29062 MNXM73919 1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) 1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) C42H74O10P 770.014 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null AKWGRDPPGYFWIW-IYYSTRLISA-M HMDB10650 89361 InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39-40,43-44H,3-10,15-16,21-38H2,1-2H3,(H,47,48)/p-1/b13-11-,14-12-,19-17-,20-18-/t39-,40+/m0/s1 cpd29063 MNXM73885 1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-glycero-3-phospho-(1'-sn-glycerol) 1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-glycero-3-phospho-(1'-sn-glycerol) C42H74O10P 770.014 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null SPLOPJJVMQWFIT-SILBTBCMSA-M HMDB10637 89396 InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,39-40,43-44H,3-5,7,9-11,13,15-16,21-38H2,1-2H3,(H,47,48)/p-1/b8-6-,14-12-,19-17-,20-18-/t39-,40+/m0/s1 cpd29064 MNXM73990 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(9Z-octadecenoyl)-glycero-3-phospho-(1'-sn-glycerol) 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(9Z-octadecenoyl)-glycero-3-phospho-(1'-sn-glycerol) C42H74O10P 770.014 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null JOAKZDPNBIREMY-ZKYOWWIASA-M HMDB10679 89345 InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,39-40,43-44H,3-4,6,8-10,12,14-16,21-38H2,1-2H3,(H,47,48)/p-1/b7-5-,13-11-,19-17-,20-18-/t39-,40+/m0/s1 cpd29065 MNXM468437 18:2(9Z,12Z)-18:3(9Z,12Z,15Z)-PG 18:2(9Z,12Z)-18:3(9Z,12Z,15Z)-PG C42H72O10P 767.999 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29066 MNXM468438 18:3(9Z,12Z,15Z)-18:2(9Z,12Z)-PG 18:3(9Z,12Z,15Z)-18:2(9Z,12Z)-PG C42H72O10P 767.999 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29067 MNXM468439 18:3(9Z,12Z,15Z)-18:3(9Z,12Z,15Z)-PG 18:3(9Z,12Z,15Z)-18:3(9Z,12Z,15Z)-PG C42H70O10P 765.983 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29068 MNXM46578 18:2 cholesteryl ester 18:2 cholesteryl ester C45H76O2 649.094 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null NAACPBBQTFFYQB-LJAITQKLSA-N HMDB00610;HMDB05192 41509;84337 InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 C15441 cpd29069 MNXM45908 18:3 cholesteryl ester 18:3 cholesteryl ester C45H74O2 647.078 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null FYMCIBHUFSIWCE-WVXFKAQASA-N HMDB10370;HMDB00604;HMDB03975 84341 InChI=1S/C45H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h8-9,11-12,14-15,26,35-36,38-42H,7,10,13,16-25,27-34H2,1-6H3/b9-8-,12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 cpd29070 MNXM66765 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(9Z,12Z-octadecadienoyl)-glycero-3-phosphate 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(9Z,12Z-octadecadienoyl)-glycero-3-phosphate C39H65O8P 692.911 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null cpd29071 MNXM169448 (+)-hydantocidin (+)-hydantocidin C7H10N2O6 218.166 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29072 MNXM30302 CPDQT-50 CPDQT-50 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPDQT-50 cpd29073 MNXM5075 beta-seco-amyrin beta-seco-amyrin C30H50O 426.724 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null BVMWOSNBDNNUBA-NBANTFJXSA-N 63466 InChI=1S/C30H50O/c1-20-13-15-29(7)18-17-27(3,4)19-24(29)22(20)10-11-23-21(2)9-12-25-28(5,6)26(31)14-16-30(23,25)8/h9,23-26,31H,10-19H2,1-8H3/t23-,24-,25-,26-,29-,30+/m0/s1 C20193 CPD-13883 cpd29074 MNXM483147 3-[(8Z)-pentadec-8-en-1-yl]benzene-1,2-diol 3-[(8Z)-pentadec-8-en-1-yl]benzene-1,2-diol C21H34O2 318.498 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29075 MNXM468710 2,4-dihydroxy-6-[(8Z)-pentadec-8-en-1-yl]benzoate 2,4-dihydroxy-6-[(8Z)-pentadec-8-en-1-yl]benzoate C22H34O4 362.508 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29076 MNXM66496 1-(9Z-hexadecenoyl)-glycero-3-phosphate 1-(9Z-hexadecenoyl)-glycero-3-phosphate C19H37O7P 408.471 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null GLGQZYWTNAOWHT-JTHGQSKGSA-L HMDB62323 74694;75070 InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h7-8,18,20H,2-6,9-17H2,1H3,(H2,22,23,24)/p-2/b8-7-/t18-/m1/s1 cpd29077 MNXM497044 CDP-1,2-dioctadecenoylglycerol CDP-1,2-dioctadecenoylglycerol C48H83N3O15P2 1004.142 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null cpd29078 MNXM497045 CDP-1-18:1(9Z)-2-16:0-glycerol CDP-1-18:1(9Z)-2-16:0-glycerol C46H81N3O15P2 978.104 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null cpd29079 MNXM5054 alpha-seco-amyrin alpha-seco-amyrin C30H50O 426.724 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null BMTRRCREWLAQBX-CHJNBIAGSA-N 63464 InChI=1S/C30H50O/c1-19-13-16-29(7)17-14-20(2)23(27(29)22(19)4)10-11-24-21(3)9-12-25-28(5,6)26(31)15-18-30(24,25)8/h9,19,22,24-27,31H,10-18H2,1-8H3/t19-,22+,24+,25+,26+,27+,29-,30-/m1/s1 C20191 CPD-13882 cpd29080 MNXM338644 1-18:1(9Z)-2-18:1(9Z)-phosphatidylglycerophosphate 1-18:1(9Z)-2-18:1(9Z)-phosphatidylglycerophosphate C38H69O13P2 795.903 ModelSEED -3 1 0 null 0 10000000 10000000 null null null null cpd29081 MNXM84121 1,2-dihexadecanoyl-3-(9Z,12Z-octadecadienoyl)-sn-glycerol 1,2-dihexadecanoyl-3-(9Z,12Z-octadecadienoyl)-sn-glycerol C53H98O6 831.354 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MTWYSKGJIDFSRC-IICCMCGVSA-N HMDB05362 89758 InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h16,19,25-26,50H,4-15,17-18,20-24,27-49H2,1-3H3/b19-16-,26-25-/t50-/m1/s1 cpd29082 MNXM84144 1-16:0-2-16:1(9Z)-3-18:2(9Z,12Z)-triacylglyceride 1-16:0-2-16:1(9Z)-3-18:2(9Z,12Z)-triacylglyceride C53H96O6 829.338 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HDFLQJUGWGNORO-BJPYDGQASA-N HMDB05379 89768 InChI=1S/C53H96O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h16,19,21,24-26,50H,4-15,17-18,20,22-23,27-49H2,1-3H3/b19-16-,24-21-,26-25-/t50-/m1/s1 cpd29083 MNXM84430 1,2-di-(9Z-hexadecenoyl)-3-(9Z,12Z-octadecadienoyl)-sn-glycerol 1,2-di-(9Z-hexadecenoyl)-3-(9Z,12Z-octadecadienoyl)-sn-glycerol C53H94O6 827.322 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null PVMBAGXWHHZKFP-JMPJWMFJSA-N HMDB05435 90052 InChI=1S/C53H94O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h16,19-21,23-26,50H,4-15,17-18,22,27-49H2,1-3H3/b19-16-,23-20-,24-21-,26-25-/t50-/m1/s1 cpd29084 MNXM84229 1-16:0-2-18:0-3-18:2(9Z,12Z)-triacylglyceride 1-16:0-2-18:0-3-18:2(9Z,12Z)-triacylglyceride C55H102O6 859.407 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MDCUASFVKLEFPW-AXYZMXSISA-N HMDB05369 89754 InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,52H,4-15,17-18,20-24,26,28-51H2,1-3H3/b19-16-,27-25-/t52-/m1/s1 cpd29085 MNXM84248 1-16:0-2-18:1(9Z)-3-18:2(9Z,12Z)-triacylglyceride 1-16:0-2-18:1(9Z)-3-18:2(9Z,12Z)-triacylglyceride C55H100O6 857.391 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null KGLAHZTWGPHKFF-RISKEULASA-N HMDB05384 89779 InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16,19,25-28,52H,4-15,17-18,20-24,29-51H2,1-3H3/b19-16-,27-25-,28-26-/t52-/m1/s1 cpd29086 MNXM84513 1-(9Z-hexadecenoyl)-2-octadecanoyl-3-(9Z,12Z-octadecadienoyl)-sn-glycerol 1-(9Z-hexadecenoyl)-2-octadecanoyl-3-(9Z,12Z-octadecadienoyl)-sn-glycerol C55H100O6 857.391 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HLYOUKKBNQIMLH-CYRKDGISSA-N HMDB05425 89961 InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16,19,21,24-25,27,52H,4-15,17-18,20,22-23,26,28-51H2,1-3H3/b19-16-,24-21-,27-25-/t52-/m1/s1 cpd29087 MNXM84265 1-16:0-2-18:2(9Z,12Z)-3-18:2(9Z,12Z)-triacylglyceride 1-16:0-2-18:2(9Z,12Z)-3-18:2(9Z,12Z)-triacylglyceride C55H98O6 855.376 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null LXAWUIOWWNQCQA-HFHWEOLTSA-N HMDB05390 89842 InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,52H,4-15,18,21-24,29-51H2,1-3H3/b19-16-,20-17-,27-25-,28-26-/t52-/m1/s1 cpd29088 MNXM84531 1-(9Z-hexadecenoyl)-2-(9Z-octadecenoyl)-3-(9Z,12Z-octadecadienoyl)-sn-glycerol 1-(9Z-hexadecenoyl)-2-(9Z-octadecenoyl)-3-(9Z,12Z-octadecadienoyl)-sn-glycerol C55H98O6 855.376 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null WHSWXEYWNPTUPW-HNJDVRDNSA-N HMDB05440 90073 InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16,19,21,24-28,52H,4-15,17-18,20,22-23,29-51H2,1-3H3/b19-16-,24-21-,27-25-,28-26-/t52-/m1/s1 cpd29089 MNXM84548 1-(9Z-hexadecenoyl)-2,3-di-(9Z,12Z-octadecadienoyl)-sn-glycerol 1-(9Z-hexadecenoyl)-2,3-di-(9Z,12Z-octadecadienoyl)-sn-glycerol C55H96O6 853.36 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CQZAAIKPSLHIBC-KDJOUNIJSA-N HMDB05446 90066 InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-21,24-28,52H,4-15,18,22-23,29-51H2,1-3H3/b19-16-,20-17-,24-21-,27-25-,28-26-/t52-/m1/s1 cpd29090 MNXM84266 1-16:0-2-18:2(9Z,12Z)-3-18:3(9Z,12Z,15Z)-triacylglyceride 1-16:0-2-18:2(9Z,12Z)-3-18:3(9Z,12Z,15Z)-triacylglyceride C55H96O6 853.36 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB44270 cpd29091 MNXM85406 1,2-dioctadecanoyl-3-(9Z,12Z-octadecadienoyl)-sn-glycerol 1,2-dioctadecanoyl-3-(9Z,12Z-octadecadienoyl)-sn-glycerol C57H106O6 887.461 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null ABFJWRKPWCFTQP-JKFVOKSPSA-N HMDB05397 89840 InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,25,28,54H,4-15,17-18,20-24,26-27,29-53H2,1-3H3/b19-16-,28-25-/t54-/m0/s1 cpd29092 MNXM85424 1-18:0-2-18:1(9Z)-3-18:2(9Z,12Z)-triacylglyceride 1-18:0-2-18:1(9Z)-3-18:2(9Z,12Z)-triacylglyceride C57H104O6 885.445 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CNGSOZKJBWHOEG-KRNHIMMGSA-N HMDB05405 89971 InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,25,27-28,30,54H,4-15,17-18,20-24,26,29,31-53H2,1-3H3/b19-16-,28-25-,30-27-/t54-/m0/s1 cpd29093 MNXM85441 1-18:0-2-18:2(9Z,12Z)-3-18:2(9Z,12Z)-triacylglyceride 1-18:0-2-18:2(9Z,12Z)-3-18:2(9Z,12Z)-triacylglyceride C57H102O6 883.429 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null PJHDLKOEJMDTBE-XSHDOBLLSA-N HMDB05411 89948 InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,18-19,21,25,27-28,30,54H,4-15,17,20,22-24,26,29,31-53H2,1-3H3/b19-16-,21-18-,28-25-,30-27-/t54-/m0/s1 cpd29094 MNXM85621 1,2-di-(9Z-octadecenoyl)-3-(9Z,12Z-octadecadienoyl)-sn-glycerol 1,2-di-(9Z-octadecenoyl)-3-(9Z,12Z-octadecadienoyl)-sn-glycerol C57H102O6 883.429 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null JTMWOTXEVWLTTO-YKZMILTLSA-N HMDB05455 77683 InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,25-30,54H,4-15,17-18,20-24,31-53H2,1-3H3/b19-16-,28-25-,29-26-,30-27-/t54-/m0/s1 cpd29095 MNXM85640 1-(9Z-octadecenoyl)-2,3-di-(9Z,12Z-octadecadienoyl)-sn-glycerol 1-(9Z-octadecenoyl)-2,3-di-(9Z,12Z-octadecadienoyl)-sn-glycerol C57H100O6 881.413 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null VVEBTVMJPTZDHO-YQFZQLSNSA-N HMDB05461 84458 InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,18-19,21,25-30,54H,4-15,17,20,22-24,31-53H2,1-3H3/b19-16-,21-18-,28-25-,29-26-,30-27-/t54-/m0/s1 cpd29096 MNXM526193 HBP HBP C6H14O12P2 340.117 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29097 MNXM491958 hamamelose hamamelose C6H12O6 180.157 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null LPZIZDWZKIXVRZ-KVTDHHQDSA-N 28994;10405;22805 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m1/s1 C08351 cpd29098 MNXM179349 1,7-heptanedicarboxylic acid 1,7-heptanedicarboxylic acid C9H16O4 188.223 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29099 MNXM29662 13-hydroxy-tridecanoic acid 13-hydroxy-tridecanoic acid C13H26O3 230.347 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null DWXOPJCPYKBNEC-UHFFFAOYSA-M 79166 InChI=1S/C13H26O3/c14-12-10-8-6-4-2-1-3-5-7-9-11-13(15)16/h14H,1-12H2,(H,15,16)/p-1 cpd29100 MNXM173938 (9Z)-12,13-epoxyoctadecenoic acid (9Z)-12,13-epoxyoctadecenoic acid C18H32O3 296.449 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29101 MNXM507109 CPLX-123 CPLX-123 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29102 MNXM507110 CPLX-124 CPLX-124 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29103 MNXM507111 CPLX-125 CPLX-125 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29104 MNXM507112 CPLX-127 CPLX-127 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29105 MNXM507113 CPLX-128 CPLX-128 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29106 MNXM507114 CPLX-172 CPLX-172 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29107 MNXM507116 CPLX0-1 CPLX0-1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29108 MNXM507117 CPLX0-2 CPLX0-2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29109 MNXM507118 CPLX0-226 CPLX0-226 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29110 MNXM507119 CPLX0-228 CPLX0-228 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29111 MNXM507120 CPLX0-2541 CPLX0-2541 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29112 MNXM507121 CPLX0-2781 CPLX0-2781 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29113 MNXM507122 CPLX0-2821 CPLX0-2821 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29114 MNXM507123 CPLX0-2861 CPLX0-2861 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29115 MNXM507124 CPLX0-6 CPLX0-6 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29116 MNXM507125 CPLX0-7541 CPLX0-7541 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29117 MNXM507126 CPLX0-7605 CPLX0-7605 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29118 MNXM507127 CPLX0-7606 CPLX0-7606 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29119 MNXM507128 CPLX0-7618 CPLX0-7618 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29120 MNXM507129 CPLX0-7619 CPLX0-7619 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29121 MNXM507130 CPLX0-7620 CPLX0-7620 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29122 MNXM507131 CPLX0-7650 CPLX0-7650 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29123 MNXM507132 CPLX0-7651 CPLX0-7651 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29124 MNXM507133 CPLX0-7657 CPLX0-7657 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29125 MNXM507134 CPLX0-7666 CPLX0-7666 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29126 MNXM507135 CPLX0-7669 CPLX0-7669 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29127 MNXM507136 CPLX0-7670 CPLX0-7670 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29128 MNXM507137 CPLX0-7671 CPLX0-7671 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29129 MNXM507138 CPLX0-7677 CPLX0-7677 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29130 MNXM507139 CPLX0-7679 CPLX0-7679 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29131 MNXM507140 CPLX0-7680 CPLX0-7680 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29132 MNXM507141 CPLX0-7681 CPLX0-7681 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29133 MNXM507142 CPLX0-7689 CPLX0-7689 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29134 MNXM507143 CPLX0-7701 CPLX0-7701 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29135 MNXM507144 CPLX0-7702 CPLX0-7702 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29136 MNXM507145 CPLX0-7713 CPLX0-7713 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29137 MNXM507146 CPLX0-7714 CPLX0-7714 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29138 MNXM507147 CPLX0-7715 CPLX0-7715 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29139 MNXM507148 CPLX0-7716 CPLX0-7716 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29140 MNXM507149 CPLX0-7721 CPLX0-7721 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29141 MNXM507150 CPLX0-7729 CPLX0-7729 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29142 MNXM507151 CPLX0-7733 CPLX0-7733 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29143 MNXM507152 CPLX0-7735 CPLX0-7735 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29144 MNXM507153 CPLX0-7736 CPLX0-7736 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29145 MNXM507154 CPLX0-7739 CPLX0-7739 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29146 MNXM507155 CPLX0-7740 CPLX0-7740 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29147 MNXM507156 CPLX0-7742 CPLX0-7742 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29148 MNXM507157 CPLX0-7743 CPLX0-7743 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29149 MNXM507158 CPLX0-7745 CPLX0-7745 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29150 MNXM507159 CPLX0-7746 CPLX0-7746 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29151 MNXM507160 CPLX0-7748 CPLX0-7748 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29152 MNXM507161 CPLX0-7749 CPLX0-7749 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29153 MNXM507162 CPLX0-7750 CPLX0-7750 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29154 MNXM507163 CPLX0-7751 CPLX0-7751 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29155 MNXM507164 CPLX0-7752 CPLX0-7752 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29156 MNXM507165 CPLX0-7754 CPLX0-7754 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29157 MNXM507166 CPLX0-7756 CPLX0-7756 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29158 MNXM507167 CPLX0-7759 CPLX0-7759 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29159 MNXM507168 CPLX0-7795 CPLX0-7795 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29160 MNXM507169 CPLX0-7800 CPLX0-7800 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29161 MNXM507170 CPLX0-7849 CPLX0-7849 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29162 MNXM507171 CPLX0-7854 CPLX0-7854 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29163 MNXM507172 CPLX0-7884 CPLX0-7884 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29164 MNXM507173 CPLX0-7970 CPLX0-7970 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29165 MNXM507174 CPLX0-8047 CPLX0-8047 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29166 MNXM507175 CPLX0-8048 CPLX0-8048 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29167 MNXM507176 CPLX0-8051 CPLX0-8051 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29168 MNXM507177 CPLX0-8053 CPLX0-8053 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29169 MNXM507178 CPLX0-8054 CPLX0-8054 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29170 MNXM507179 CPLX0-8055 CPLX0-8055 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29171 MNXM507180 CPLX0-8056 CPLX0-8056 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29172 MNXM507181 CPLX0-8057 CPLX0-8057 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29173 MNXM507182 CPLX0-8058 CPLX0-8058 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29174 MNXM507183 CPLX0-8059 CPLX0-8059 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29175 MNXM507184 CPLX0-8060 CPLX0-8060 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29176 MNXM507185 CPLX0-8061 CPLX0-8061 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29177 MNXM507186 CPLX0-8062 CPLX0-8062 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29178 MNXM507187 CPLX0-8069 CPLX0-8069 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29179 MNXM507188 CPLX0-8070 CPLX0-8070 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29180 MNXM507189 CPLX0-8071 CPLX0-8071 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29181 MNXM507190 CPLX0-8074 CPLX0-8074 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29182 MNXM507191 CPLX0-8075 CPLX0-8075 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29183 MNXM507195 CPXA-MONOMER CPXA-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29184 MNXM507196 CPXR-MONOMER CPXR-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29185 MNXM507200 CREB-MONOMER CREB-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29186 MNXM507201 CREC-CPLX CREC-CPLX null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29187 MNXM507202 CREC-MONOMER CREC-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29188 MNXM507236 CuCl2 CuCl2 Cl2Cu 134.452 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29189 MNXM45545 Carbohydrates Carbohydrates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 16646;15131;23008;9318 cpd29190 MNXM162499 Cations Cations null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 426219;426221 cpd29191 MNXM499634 Co-E-Clth Co-E-Clth null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29192 MNXM17011 Cytochromes-C Cytochromes-C null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Cytochromes-c cpd29193 MNXM507453 D-3-hydroxy-butyrate D-3-hydroxy-butyrate C4H7O3 104 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd29194 MNXM507464 D-erythritol D-erythritol C4H10O4 122.121 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29195 MNXM507516 D-xylooligosaccharides D-xylooligosaccharides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29196 MNXM507567 DCUR-MONOMER DCUR-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29197 MNXM507568 DCUS-MONOMER DCUS-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29198 MNXM507557 DBQ DBQ C19H30O4 322.444 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29199 MNXM480 2,3,4,5-Tetrahydrodipicolinate 2,3,4,5-Tetrahydrodipicolinate C7H9NO4 171.152 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CXMBCXQHOXUCEO-BYPYZUCNSA-L HMDB12289 11408;16845;13042;18055;21189;6152;32976;864 InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/p-2/t4-/m0/s1 C03972 thdp DELTA1-PIPERIDEINE-2-6-DICARBOXYLATE cpd29200 MNXM2115 desulfoglucotropeolin desulfoglucotropeolin C14H19NO6S 329.367 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null QXWFHEDNDCNERW-RFEZBLSLSA-N 136422;15911;14131;23647;4455 InChI=1S/C14H19NO6S/c16-7-9-11(17)12(18)13(19)14(21-9)22-10(15-20)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-20H,6-7H2/b15-10-/t9-,11-,12+,13-,14+/m1/s1 C01069 BENZYL-DESULFOGLUCOSINOLATE cpd29201 MNXM162317 DNA(N) DNA(N) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null DNA-N cpd29202 MNXM511571 DNA-5-Methyl-Cytosines DNA-5-Methyl-Cytosines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29203 MNXM511580 DNAs DNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29204 MNXM511624 DSBC-MONOMER DSBC-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29205 MNXM511625 DSBCOX-MONOMER DSBCOX-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29206 MNXM511626 DSBD-MONOMER DSBD-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29207 MNXM511627 DSBDOXI-MONOMER DSBDOXI-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29208 MNXM511628 DSBG-MONOMER DSBG-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29209 MNXM511629 DSBGOXI-MONOMER DSBGOXI-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29210 MNXM511498 Diphospho-myo-inositol-polyphosphates Diphospho-myo-inositol-polyphosphates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29211 MNXM5723 Dodecanoyl-ACP Dodecanoyl-ACP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C05223 Dodecanoyl-ACPs cpd29212 MNXM167664 Drugs Drugs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Drugs cpd29213 MNXM606 (E)-4-hydroxy-3-methylbut 2-en-1-yl diphosphate (E)-4-hydroxy-3-methylbut 2-en-1-yl diphosphate C5H12O8P2 262.093 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MDSIZRKJVDMQOQ-GORDUTHDSA-K 128753;15664;10952;632 InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/p-3/b5-2+ C11811 h2mb4p HYDROXY-METHYL-BUTENYL-DIP cpd29214 MNXM511653 E2O-MONOMER E2O-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29215 MNXM511654 E2P-MONOMER E2P-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29216 MNXM511670 EG10230-MONOMER EG10230-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29217 MNXM511671 EG10443-MONOMER EG10443-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29218 MNXM511673 EG10490-MONOMER EG10490-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29219 MNXM511674 EG10544-MONOMER EG10544-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29220 MNXM511675 EG10603-MONOMER EG10603-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29221 MNXM511676 EG10873-MONOMER EG10873-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29222 MNXM511677 EG10942-MONOMER EG10942-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29223 MNXM511678 EG11088-MONOMER EG11088-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29224 MNXM511679 EG11140-MONOMER EG11140-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29225 MNXM511680 EG11146-MONOMER EG11146-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29226 MNXM511681 EG11149-MONOMER EG11149-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29227 MNXM511682 EG11212-MONOMER EG11212-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29228 MNXM511683 EG11285-MONOMER EG11285-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29229 MNXM511684 EG11320-MONOMER EG11320-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29230 MNXM511685 EG11489-MONOMER EG11489-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29231 MNXM511686 EG11519-MONOMER EG11519-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29232 MNXM511687 EG11597-MONOMER EG11597-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29233 MNXM511688 EG11962-MONOMER EG11962-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29234 MNXM511689 EG11969-MONOMER EG11969-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29235 MNXM98207 EG12099-MONOMER EG12099-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null EG12099-MONOMER cpd29236 MNXM511690 EG12116-MONOMER EG12116-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29237 MNXM511691 EG12121-MONOMER EG12121-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29238 MNXM511692 EG12235-MONOMER EG12235-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29239 MNXM511693 EG12385-MONOMER EG12385-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29240 MNXM511694 EG12658-MONOMER EG12658-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29241 MNXM511695 EG12694-MONOMER EG12694-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29242 MNXM511696 EG20249-MONOMER EG20249-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29243 MNXM511697 EG20253-MONOMER EG20253-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29244 MNXM511716 EIF5A-DEOXYHYPUSINE EIF5A-DEOXYHYPUSINE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29245 MNXM511772 ENTF-MONOMER ENTF-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29246 MNXM511773 ENTF-PANT ENTF-PANT null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29247 MNXM511774 ENVZ-MONOMER ENVZ-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29248 MNXM53428 ETF-OXIDIZED ETF-OXIDIZED null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null ETF-Oxidized cpd29249 MNXM2229 ETF-REDUCED ETF-REDUCED null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null ETF-Reduced cpd29250 MNXM511919 EVGA-MONOMER EVGA-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29251 MNXM511920 EVGS-MONOMER EVGS-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29252 MNXM511729 Electron-Acceptors Electron-Acceptors null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29253 MNXM6568 1F-beta-D-fructosylsucrose 1F-beta-D-fructosylsucrose C18H32O16 504.441 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null VAWYEUIPHLMNNF-OESPXIITSA-N HMDB11729 16885;11371;19202;42141;816 InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1 C03661 1-KESTOTRIOSE cpd29254 MNXM79 PGA PGA C19H19N7O6 441.402 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MSTNYGQPCMXVAQ-RYUDHWBXSA-L 111355;200671 15635;10931;12075;15220;18606;46069;9482;20506;57453;68437 InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/p-2/t11-,12-/m0/s1 C00101 thf THF cpd29255 MNXM511934 Factor-420 Factor-420 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29256 MNXM148794 Ferric-Hydroxamate-Complexes Ferric-Hydroxamate-Complexes null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Ferric-Hydroxamate-Complexes cpd29257 MNXM512115 Folatepolyglutamate-n Folatepolyglutamate-n null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29258 MNXM512116 Folatepolyglutamate-n1 Folatepolyglutamate-n1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29259 MNXM512143 Fructo-Fructofuranosyl-Acceptors Fructo-Fructofuranosyl-Acceptors null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29261 MNXM521717 G6195-MONOMER G6195-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29262 MNXM521718 G6201-MONOMER G6201-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29263 MNXM521719 G6263-MONOMER G6263-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29264 MNXM521720 G6274-MONOMER G6274-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29265 MNXM521721 G6276-MONOMER G6276-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29266 MNXM521722 G6318-MONOMER G6318-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29267 MNXM521723 G6319-MONOMER G6319-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29268 MNXM521724 G6345-MONOMER G6345-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29269 MNXM521725 G6346-MONOMER G6346-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29270 MNXM521726 G6420-MONOMER G6420-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29271 MNXM521727 G6569-MONOMER G6569-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29272 MNXM521728 G6720-MONOMER G6720-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29273 MNXM521729 G6799-MONOMER G6799-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29274 MNXM521730 G6889-MONOMER G6889-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29275 MNXM521731 G7071-MONOMER G7071-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29276 MNXM521732 G7137-MONOMER G7137-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29277 MNXM521733 G7262-MONOMER G7262-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29278 MNXM521734 G7331-MONOMER G7331-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29279 MNXM521735 G7345-MONOMER G7345-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29280 MNXM521736 G7546-MONOMER G7546-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29281 MNXM521737 G7575-MONOMER G7575-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29282 MNXM521738 G7594-MONOMER G7594-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29283 MNXM521739 G7678-MONOMER G7678-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29284 MNXM521740 G7821-MONOMER G7821-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29285 MNXM521741 G7854-MONOMER G7854-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29286 MNXM521742 G7891-MONOMER G7891-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29287 MNXM525921 GLNG-CPLX GLNG-CPLX null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29288 MNXM525922 GLNL-CPLX GLNL-CPLX null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29289 MNXM525925 GLU-UHPC GLU-UHPC null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29290 MNXM525973 GLUTAREDOXIN-1-OXIDIZED GLUTAREDOXIN-1-OXIDIZED null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29291 MNXM525974 GLUTAREDOXIN-1-REDUCED GLUTAREDOXIN-1-REDUCED null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29292 MNXM3283 GLYCEOLLIN GLYCEOLLIN C20H18O5 338.359 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null YIFYYPKWOQSCRI-AZUAARDMSA-N HMDB33901 16470;14332;24342;5444 InChI=1S/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1 C01701 CPD-4405 cpd29293 MNXM525836 General-RNA-Substrates General-RNA-Substrates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29294 MNXM525834 General-mRNA-Substrates General-mRNA-Substrates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29295 MNXM525837 General-rRNA-Substrates General-rRNA-Substrates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29296 MNXM525953 Glucosyl-Ceramides-II Glucosyl-Ceramides-II null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29297 MNXM44288 Glucuronides Glucuronides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Glucuronides cpd29298 MNXM15400 Glycols Glycols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 13643 glycols cpd29299 MNXM526108 Groups Groups null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29300 MNXM526161 Gultaminyl-Peptides Gultaminyl-Peptides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29301 MNXM58 H2SO4 H2SO4 H2O4S 98.073 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null QAOWNCQODCNURD-UHFFFAOYSA-L HMDB01448 1606845;1609649;1614584;174375;427648 16189;15135;45687;9335;26836;45696;29199;45693 InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2 C00059 so4 HSO4;SULFATE cpd29302 MNXM527136 HIPA-P HIPA-P null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29303 MNXM527208 HYDG-MONOMER HYDG-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29304 MNXM527209 HYDH-MONOMER HYDH-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29305 MNXM101834 HYDROXYCINNAMOYL-COA HYDROXYCINNAMOYL-COA C30H44N7O18P3S 915.695 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null AAZZVFONLHYNDZ-NVQRUNIKSA-J 71290;71294 InChI=1S/C30H44N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,18-19,23-25,29,38,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t18?,19-,23-,24-,25+,29-/m1/s1 C06362 CPD-513 cpd29306 MNXM526203 Hemes Hemes null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 30413;14386;24491 cpd29307 MNXM527230 Hydrophilic-Solute-Or-Ion-LT-600Da Hydrophilic-Solute-Or-Ion-LT-600Da null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29308 MNXM490832 [5-[(6-amino-9H-purin-9-yl)]-4-hydroxy-2-[[hydroxy-[hydroxy-[3- hydroxy-3-[2-(2-icosanoylsulfanylethylcarbamoyl)ethylcarbamoyl]- 2,2-dimethyl-propoxy]-phosphinoyl]oxy-phosphinoyl]oxymethyl] tetrahydrofuran-3-yl]oxyphosphonic acid [5-[(6-amino-9H-purin-9-yl)]-4-hydroxy-2-[[hydroxy-[hydroxy-[3- hydroxy-3-[2-(2-icosanoylsulfanylethylcarbamoyl)ethylcarbamoyl]- 2,2-dimethyl-propoxy]-phosphinoyl]oxy-phosphinoyl]oxymethyl] tetrahydrofuran-3-yl]oxyphosphonic acid C41H74N7O17P3S 1062.054 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29309 MNXM57113 iduronate iduronate C6H9O7 193.133 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB02704 24769;33820 cpd29310 MNXM1354 D-myo-inositol (1,4)-bisphosphate D-myo-inositol (1,4)-bisphosphate C6H12O12P2 338.101 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null PELZSPZCXGTUMR-RTPHHQFDSA-J HMDB00968 1629739 17816;11353;12827;19193;39760;812;58282 InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3-,4+,5+,6+/m1/s1 C01220 INOSITOL-1-4-BISPHOSPHATE cpd29311 MNXM725884 inositol phosphate inositol phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29312 MNXM527654 KDPD-MONOMER KDPD-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29313 MNXM527655 KDPE-MONOMER KDPE-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29314 MNXM527663 KETOBUTFORMLY-INACT-MONOMER KETOBUTFORMLY-INACT-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29315 MNXM527664 KETOBUTFORMLY-MONOMER KETOBUTFORMLY-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29316 MNXM162544 Keto-Acid Keto-Acid null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29317 MNXM87584 4-hydroxyproline 4-hydroxyproline C5H9NO3 131.131 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null PMMYEEVYMWASQN-DMTCNVIQSA-N HMDB00725;HMDB36576 18095;10714;12864;27060;43172;43210;43227;43318;49360;20392;27992;10713;27059;58375;62978;63137 InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 C01157;C03651 4hpro_LT 4-HYDROXY-L-PROLINE;CPD-17742 cpd29318 MNXM722766 L-erythro-5-hydroxy-lysine L-erythro-5-hydroxy-lysine C6H14N2O3 162.188 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null YSMODUONRAFBET-UHNVWZDZSA-O HMDB00450;HMDB06827;HMDB62570 6788606 133574;18040;12132;20576;43764;58357;60175;339899;62979 InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5+/m1/s1 C16741 hlys 5-HYDROXY-L-LYSINE;CPD-14226 cpd29319 MNXM2246 L-Methionine-sulfoxides L-Methionine-sulfoxides C5H11NO3S 165 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null QEFRNWWLZKMPFJ-YGVKFDHGSA-N 5676943 17016;13142;21361;6272 InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1 C02989 metox;metsox_S__L L-Methionine-sulfoxides cpd29320 MNXM527888 LAUROYL-ACP LAUROYL-ACP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29321 MNXM173423 (7E, 9E, 11Z, 14Z)-(5S, 6S)-5, 6-Epoxyeicosa-7, 9,11, 14-tetraenoate (7E, 9E, 11Z, 14Z)-(5S, 6S)-5, 6-Epoxyeicosa-7, 9,11, 14-tetraenoate C20H30O3 318.455 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29322 MNXM468777 2,6-beta-D-fructan 2,6-beta-D-fructan null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29323 MNXM527961 linear alpha-glucan linear alpha-glucan C12H22O11 342.299 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29324 MNXM19093 LIPOYL-ACP LIPOYL-ACP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 80400 C16239 Lipoyl-ACPs cpd29325 MNXM527974 Lipid-linked-13-mannosyl-mannose-oligos Lipid-linked-13-mannosyl-mannose-oligos null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29326 MNXM527975 Lipid-linked-mannosyl-mannose-oligos Lipid-linked-mannosyl-mannose-oligos null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29327 MNXM527981 Lipoylated-domains Lipoylated-domains null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29328 MNXM3649 Long-Chain-234-Saturated-acyl-CoAs Long-Chain-234-Saturated-acyl-CoAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Long-Chain-234-Saturated-acyl-CoAs cpd29329 MNXM528002 Long-Chain-3-Hydroxyacyl-CoAs Long-Chain-3-Hydroxyacyl-CoAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29330 MNXM3299 Long-Chain-Acyl-CoAs Long-Chain-Acyl-CoAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Long-Chain-Acyl-CoAs cpd29331 MNXM12136 Long-Chain-Trans-23-Dehydroacyl-CoA Long-Chain-Trans-23-Dehydroacyl-CoA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Long-Chain-Trans-23-Dehydroacyl-CoA cpd29332 MNXM96204 Long-Chain-oxoacyl-CoAs Long-Chain-oxoacyl-CoAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Long-Chain-oxoacyl-CoAs cpd29333 MNXM531082 Lysophosphatidates Lysophosphatidates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29334 MNXM531646 MALK-MONOMER MALK-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29335 MNXM531802 METHIONINE-SYNTHASE-COBALAMIN METHIONINE-SYNTHASE-COBALAMIN null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29336 MNXM491826 beta-(3-hydroxy-4-pyridon-1-yl)-L-alanine beta-(3-hydroxy-4-pyridon-1-yl)-L-alanine C8H10N2O4 198.178 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29337 MNXM570831 MONOMER-11892 MONOMER-11892 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29338 MNXM570834 MONOMER-2720 MONOMER-2720 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29339 MNXM570835 MONOMER-3502 MONOMER-3502 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29340 MNXM570836 MONOMER-47 MONOMER-47 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29341 MNXM570837 MONOMER-48 MONOMER-48 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29342 MNXM570838 MONOMER-51 MONOMER-51 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29343 MNXM570839 MONOMER-52 MONOMER-52 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29344 MNXM570840 MONOMER-53 MONOMER-53 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29345 MNXM570841 MONOMER-54 MONOMER-54 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29346 MNXM570842 MONOMER-55 MONOMER-55 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29347 MNXM570843 MONOMER-56 MONOMER-56 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29348 MNXM570844 MONOMER-57 MONOMER-57 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29349 MNXM570845 MONOMER-58 MONOMER-58 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29350 MNXM570846 MONOMER-59 MONOMER-59 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29351 MNXM570847 MONOMER-60 MONOMER-60 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29352 MNXM570848 MONOMER0-1 MONOMER0-1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29353 MNXM570849 MONOMER0-1301 MONOMER0-1301 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29354 MNXM570850 MONOMER0-1441 MONOMER0-1441 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29355 MNXM570851 MONOMER0-155 MONOMER0-155 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29356 MNXM570852 MONOMER0-157 MONOMER0-157 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29357 MNXM570853 MONOMER0-158 MONOMER0-158 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29358 MNXM570854 MONOMER0-159 MONOMER0-159 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29359 MNXM570855 MONOMER0-160 MONOMER0-160 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29360 MNXM570856 MONOMER0-161 MONOMER0-161 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29361 MNXM570857 MONOMER0-162 MONOMER0-162 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29362 MNXM570858 MONOMER0-163 MONOMER0-163 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29363 MNXM570859 MONOMER0-164 MONOMER0-164 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29364 MNXM570860 MONOMER0-1641 MONOMER0-1641 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29365 MNXM570861 MONOMER0-165 MONOMER0-165 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29366 MNXM570862 MONOMER0-1761 MONOMER0-1761 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29367 MNXM570863 MONOMER0-1781 MONOMER0-1781 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29368 MNXM570864 MONOMER0-183 MONOMER0-183 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29369 MNXM570865 MONOMER0-2081 MONOMER0-2081 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29370 MNXM570866 MONOMER0-2101 MONOMER0-2101 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29371 MNXM570867 MONOMER0-2162 MONOMER0-2162 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29372 MNXM570868 MONOMER0-2201 MONOMER0-2201 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29373 MNXM570869 MONOMER0-2221 MONOMER0-2221 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29374 MNXM570870 MONOMER0-2261 MONOMER0-2261 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29375 MNXM570871 MONOMER0-2341 MONOMER0-2341 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29376 MNXM570872 MONOMER0-2421 MONOMER0-2421 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29377 MNXM570873 MONOMER0-2461 MONOMER0-2461 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29378 MNXM570874 MONOMER0-2482 MONOMER0-2482 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29379 MNXM570875 MONOMER0-2741 MONOMER0-2741 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29380 MNXM570876 MONOMER0-2811 MONOMER0-2811 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29381 MNXM570877 MONOMER0-4125 MONOMER0-4125 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29382 MNXM570878 MONOMER0-4141 MONOMER0-4141 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29383 MNXM570879 MONOMER0-4147 MONOMER0-4147 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29384 MNXM570881 MONOMER0-4170 MONOMER0-4170 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29385 MNXM570882 MONOMER0-4171 MONOMER0-4171 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29386 MNXM570883 MONOMER0-4178 MONOMER0-4178 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29387 MNXM570884 MONOMER0-4180 MONOMER0-4180 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29388 MNXM570885 MONOMER0-4184 MONOMER0-4184 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29389 MNXM570886 MONOMER0-4185 MONOMER0-4185 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29390 MNXM570887 MONOMER0-4189 MONOMER0-4189 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29391 MNXM570888 MONOMER0-4194 MONOMER0-4194 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29392 MNXM98602 MONOMER0-4200 MONOMER0-4200 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MONOMER0-4200 cpd29393 MNXM570889 MONOMER0-4206 MONOMER0-4206 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29394 MNXM570890 MONOMER0-4210 MONOMER0-4210 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29395 MNXM570891 MONOMER0-46 MONOMER0-46 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29396 MNXM570892 MONOMER0-49 MONOMER0-49 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29397 MNXM570893 MONOMER0-562 MONOMER0-562 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29398 MNXM570894 MONOMER0-941 MONOMER0-941 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29399 MNXM570969 MYRISTOYL-ACP MYRISTOYL-ACP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29400 MNXM60892 Macrolide-Antibiotics Macrolide-Antibiotics null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 25105 cpd29401 MNXM531725 Medium-Chain-Esters Medium-Chain-Esters null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29402 MNXM531782 Metal-Ions Metal-Ions null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29403 MNXM531801 Methionine-synthase-cob-I-alamins Methionine-synthase-cob-I-alamins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29404 MNXM531888 Methyl-acceptors Methyl-acceptors null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29405 MNXM532008 Mono-Di-And-Tri-Saccharides-LT-600Da Mono-Di-And-Tri-Saccharides-LT-600Da null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29406 MNXM570939 Multidrug Multidrug null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29407 MNXM570959 Myo-inositol-penta-kis-phosphates Myo-inositol-penta-kis-phosphates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29408 MNXM487444 5'-P-ribosyl-anthranilate 5'-P-ribosyl-anthranilate C12H16NO9P 349.233 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29409 MNXM587390 N-Acetyl-D-Hexosaminides N-Acetyl-D-Hexosaminides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29410 MNXM147412 N-Terminal-Amino-Acids N-Terminal-Amino-Acids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null N-terminal-Amino-Acids cpd29411 MNXM587861 N-Terminal-Dipeptides N-Terminal-Dipeptides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29412 MNXM587862 N-terminal-octapeptide N-terminal-octapeptide null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29413 MNXM1194 N(6)-dimethylallyladenine N(6)-dimethylallyladenine C10H13N5 203.246 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HYVABZIGRDEKCD-UHFFFAOYSA-N 17660;12658;12669;21866;46485;60795;7407 InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) C04083 CPD-4209 cpd29414 MNXM588006 N6-Methyladenine-containing-rRNAs N6-Methyladenine-containing-rRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29415 MNXM588018 NAD(P) NAD(P) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29416 MNXM588019 NAD(P)H NAD(P)H null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29417 MNXM588040 NARL-MONOMER NARL-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29418 MNXM588041 NARP-MONOMER NARP-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29419 MNXM588042 NARQ-MONOMER NARQ-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29420 MNXM588043 NARX-MONOMER NARX-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29421 MNXM148811 NAcMur-Peptide-Undecaprenols NAcMur-Peptide-Undecaprenols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null NAcMur-Peptide-Undecaprenols cpd29422 MNXM588197 NUC-5-PHOSPHATE NUC-5-PHOSPHATE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29423 MNXM65040 NUCLEOTIDE-SUGARS NUCLEOTIDE-SUGARS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 25609 cpd29424 MNXM588158 Non-Fructo-Fructofuranosyl-Acceptors Non-Fructo-Fructofuranosyl-Acceptors null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29425 MNXM588159 Non-lipoylated-domains Non-lipoylated-domains null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29426 MNXM65199 O-Antigens O-Antigens null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 64637;59542 O-Antigens cpd29427 MNXM471286 2-(3'-carboxypropionyl)benzoyl-CoA 2-(3'-carboxypropionyl)benzoyl-CoA C32H44N7O20P3S 971.716 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29428 MNXM979 OCTANOYL-ACP OCTANOYL-ACP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 7725 C05752 Octanoyl-ACPs cpd29429 MNXM496966 capryloyl-CoA capryloyl-CoA C29H50N7O17P3S 893.732 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29430 MNXM588486 OMPR-MONOMER OMPR-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29431 MNXM588565 OX-THIOREDOXIN-MONOMER OX-THIOREDOXIN-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29432 MNXM491484 an oxidized acceptor an oxidized acceptor null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29433 MNXM588592 OXOCINNAMOYL-COA OXOCINNAMOYL-COA C30H42N7O18P3S 913.679 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29434 MNXM472 2-maleylacetate 2-maleylacetate C6H6O5 158.11 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null SOXXPQLIZIPMIZ-UPHRSURJSA-L HMDB60348 1184;16468;11607;14561;19671 InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1- C02222 CPD-294 cpd29435 MNXM588562 Ox-Demethylmenaquinone-Oxidoreductases Ox-Demethylmenaquinone-Oxidoreductases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29436 MNXM67597 PAP PAP C10H15N5O10P2 427.203 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null INHHFZUVCCBNTO-UHFFFAOYSA-N 53758 InChI=1S/C9H13NO2/c11-7-9(12)6-10-8-4-2-1-3-5-8/h1-5,9-12H,6-7H2 cpd29437 MNXM588706 PB2 PB2 Pb 207.2 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29438 MNXM588804 PC00003 PC00003 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29439 MNXM588805 PC00004 PC00004 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29440 MNXM588806 PC00005 PC00005 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29441 MNXM588807 PC00007 PC00007 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29442 MNXM588808 PC00033 PC00033 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29443 MNXM588809 PC00040 PC00040 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29444 MNXM588810 PC00061 PC00061 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29445 MNXM588811 PC00084 PC00084 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29446 MNXM588812 PC00086 PC00086 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29447 MNXM588819 PD00200 PD00200 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29448 MNXM588820 PD00208 PD00208 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29449 MNXM588821 PD00222 PD00222 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29450 MNXM588822 PD00237 PD00237 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29451 MNXM588823 PD00251 PD00251 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29452 MNXM588824 PD00260 PD00260 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29453 MNXM588825 PD00261 PD00261 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29454 MNXM588826 PD00266 PD00266 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29455 MNXM588827 PD00283 PD00283 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29456 MNXM588828 PD00291 PD00291 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29457 MNXM588829 PD00339 PD00339 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29458 MNXM588830 PD00353 PD00353 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29459 MNXM588831 PD00364 PD00364 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29460 MNXM588832 PD00369 PD00369 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29461 MNXM588833 PD00413 PD00413 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29462 MNXM588834 PD00444 PD00444 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29463 MNXM588835 PD00474 PD00474 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29464 MNXM588836 PD00763 PD00763 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29465 MNXM588837 PD01352 PD01352 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29466 MNXM588838 PD01520 PD01520 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29467 MNXM588839 PD01896 PD01896 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29468 MNXM588840 PD02233 PD02233 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29469 MNXM588841 PD02936 PD02936 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29470 MNXM588842 PD03028 PD03028 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29471 MNXM588843 PD03576 PD03576 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29472 MNXM588844 PD03585 PD03585 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29473 MNXM588845 PD03831 PD03831 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29474 MNXM588846 PD03867 PD03867 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29475 MNXM588847 PD04028 PD04028 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29476 MNXM588848 PD04032 PD04032 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29477 MNXM588849 PD04099 PD04099 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29478 MNXM481185 2-phenyl-1-sulfanyl-ethanone oxime 2-phenyl-1-sulfanyl-ethanone oxime C8H9NOS 167.225 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29479 MNXM589170 PHOB-MONOMER PHOB-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29480 MNXM589172 PHOP-MONOMER PHOP-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29481 MNXM589174 PHOQ-MONOMER PHOQ-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29482 MNXM589175 PHOR-MONOMER PHOR-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29483 MNXM680506 PHOSPHO-ARCA PHOSPHO-ARCA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29484 MNXM680507 PHOSPHO-ARCB-ASP PHOSPHO-ARCB-ASP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29485 MNXM680508 PHOSPHO-ARCB-HIS PHOSPHO-ARCB-HIS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29486 MNXM680509 PHOSPHO-ARCB717 PHOSPHO-ARCB717 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29487 MNXM680510 PHOSPHO-ATOC PHOSPHO-ATOC null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29488 MNXM680511 PHOSPHO-ATOS PHOSPHO-ATOS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29489 MNXM680512 PHOSPHO-BAER PHOSPHO-BAER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29490 MNXM680513 PHOSPHO-BAES PHOSPHO-BAES null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29491 MNXM680514 PHOSPHO-BARA-ASP PHOSPHO-BARA-ASP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29492 MNXM680515 PHOSPHO-BARA-HIS PHOSPHO-BARA-HIS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29493 MNXM680516 PHOSPHO-BASR PHOSPHO-BASR null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29494 MNXM680517 PHOSPHO-BASS PHOSPHO-BASS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29495 MNXM680518 PHOSPHO-CHEB PHOSPHO-CHEB null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29496 MNXM680519 PHOSPHO-CHEY PHOSPHO-CHEY null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29497 MNXM680521 PHOSPHO-CPXA PHOSPHO-CPXA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29498 MNXM680522 PHOSPHO-CREB PHOSPHO-CREB null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29499 MNXM680523 PHOSPHO-CREC PHOSPHO-CREC null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29500 MNXM680524 PHOSPHO-DCUS-MONOMER PHOSPHO-DCUS-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29501 MNXM680525 PHOSPHO-DPIA PHOSPHO-DPIA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29502 MNXM680526 PHOSPHO-DPIB PHOSPHO-DPIB null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29503 MNXM680527 PHOSPHO-ENVZ PHOSPHO-ENVZ null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29504 MNXM680529 PHOSPHO-EVGA PHOSPHO-EVGA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29505 MNXM680530 PHOSPHO-EVGS PHOSPHO-EVGS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29506 MNXM680531 PHOSPHO-HYDG PHOSPHO-HYDG null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29507 MNXM680532 PHOSPHO-HYDH PHOSPHO-HYDH null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29508 MNXM680533 PHOSPHO-KDPD PHOSPHO-KDPD null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29509 MNXM680535 PHOSPHO-NARL PHOSPHO-NARL null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29510 MNXM680536 PHOSPHO-NARP PHOSPHO-NARP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29511 MNXM680537 PHOSPHO-NARQ PHOSPHO-NARQ null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29512 MNXM680538 PHOSPHO-NARX PHOSPHO-NARX null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29513 MNXM680539 PHOSPHO-OMPR PHOSPHO-OMPR null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29514 MNXM680540 PHOSPHO-PHOB PHOSPHO-PHOB null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29515 MNXM680541 PHOSPHO-PHOP PHOSPHO-PHOP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29516 MNXM680542 PHOSPHO-PHOQ PHOSPHO-PHOQ null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29517 MNXM680543 PHOSPHO-PHOR PHOSPHO-PHOR null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29518 MNXM680544 PHOSPHO-RCSC PHOSPHO-RCSC null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29519 MNXM680545 PHOSPHO-RSTA PHOSPHO-RSTA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29520 MNXM680546 PHOSPHO-RSTB PHOSPHO-RSTB null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29521 MNXM680547 PHOSPHO-TORASP PHOSPHO-TORASP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29522 MNXM680548 PHOSPHO-TORR PHOSPHO-TORR null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29523 MNXM680549 PHOSPHO-TORS PHOSPHO-TORS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29524 MNXM680550 PHOSPHO-TORS850 PHOSPHO-TORS850 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29525 MNXM680551 PHOSPHO-UHPB PHOSPHO-UHPB null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29526 MNXM176975 1,2-dihydroxypropane 1,2-dihydroxypropane C3H8O2 76.095 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29527 MNXM680846 PROTEIN-CHEA PROTEIN-CHEA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29528 MNXM680869 PROTEIN-NRII PROTEIN-NRII null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29529 MNXM680870 PROTEIN-NRIIP PROTEIN-NRIIP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29530 MNXM680871 PROTEIN-NRIP PROTEIN-NRIP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29531 MNXM680872 PROTEIN-PII2 PROTEIN-PII2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29532 MNXM168937 PTSH-MONOMER PTSH-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null PTSH-MONOMER cpd29533 MNXM168938 PTSH-PHOSPHORYLATED PTSH-PHOSPHORYLATED null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null PTSH-PHOSPHORYLATED cpd29534 MNXM680930 PTSI-MONOMER PTSI-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null PTSI-MONOMER cpd29535 MNXM680931 PTSI-PHOSPHORYLATED PTSI-PHOSPHORYLATED null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29536 MNXM680998 PYRUVFORMLY-CPLX PYRUVFORMLY-CPLX null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29537 MNXM680999 PYRUVFORMLY-INACTIVE-CPLX PYRUVFORMLY-INACTIVE-CPLX null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29538 MNXM73284 Peptide-Antibiotics Peptide-Antibiotics null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 25903 cpd29539 MNXM588969 Peptide-containing-Lysine-or-Arginines Peptide-containing-Lysine-or-Arginines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29540 MNXM588974 Peptidyl-L-AminoAcids Peptidyl-L-AminoAcids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29541 MNXM680562 Phosphorylases-a Phosphorylases-a null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29542 MNXM680563 Phosphorylases-b Phosphorylases-b null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29543 MNXM680720 Polynucleotides Polynucleotides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29544 MNXM680772 Prenyl-tRNAs Prenyl-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29545 MNXM680841 Protein-6-N-lipoyl-lysine Protein-6-N-lipoyl-lysine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29546 MNXM680842 Protein-6-N-octanoyl-lysine Protein-6-N-octanoyl-lysine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29547 MNXM680864 Protein-N-6-octanoyl-lysines Protein-N-6-octanoyl-lysines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29548 MNXM680867 Protein-N-Terminal-Prolines Protein-N-Terminal-Prolines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29549 MNXM680873 Protein-Prolines Protein-Prolines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29550 MNXM680875 Protein-Tyrosine-Phosphates Protein-Tyrosine-Phosphates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29551 MNXM21366 Proteins-With-N-Terminal-Asp Proteins-With-N-Terminal-Asp null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C21458 Proteins-With-N-Terminal-Asp cpd29552 MNXM680915 Pseudouridine-containing-rRNAs Pseudouridine-containing-rRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29553 MNXM79770 Purines Purines null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 26401;13678 cpd29554 MNXM681076 RCSB-MONOMER RCSB-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29555 MNXM681077 RCSC-MONOMER RCSC-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29556 MNXM722512 Vitamin A Vitamin A C20H30O 286 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29557 MNXM507465 D-erythro-pentulose D-erythro-pentulose C5H10O5 150.131 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29558 MNXM681159 RNA(N) RNA(N) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29559 MNXM681159 RNA-N RNA-N null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29560 MNXM1248 RNAs RNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 33697 RNAs cpd29561 MNXM681215 RSSB-P RSSB-P null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29562 MNXM681216 RSTA-MONOMER RSTA-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29563 MNXM681217 RSTB-MONOMER RSTB-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29564 MNXM681221 RUBISCO-LYSINE RUBISCO-LYSINE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29565 MNXM681222 RUBISCO-METHYL-LYSINE RUBISCO-METHYL-LYSINE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29566 MNXM681080 Red-Demethylmenaquinol-Oxidoreductases Red-Demethylmenaquinol-Oxidoreductases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29567 MNXM681116 Retinyl-Esters Retinyl-Esters null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29568 MNXM681151 Ribulose Ribulose null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29569 MNXM1629 salicyloyl-CoA salicyloyl-CoA C28H40N7O18P3S 887.641 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null YTKKDFTVSNSVEE-TYHXJLICSA-J 159557 32587;67148 InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1 C20394 CPD-12112 cpd29570 MNXM681344 Se4+ Se4+ Se 78.96 ModelSEED 4 1 0 null 0 10000000 10000000 null null null null cpd29571 MNXM681445 Sn-3-GPC Sn-3-GPC C8H20NO6P 257.223 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29572 MNXM681504 solanyl pyrophosphate solanyl pyrophosphate C45H76O7P2 791.039 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29573 MNXM90966 D-sorbose D-sorbose C6H12O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null LKDRXBCSQODPBY-IANNHFEVSA-N 48674 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1 C00764 cpd29574 MNXM682803 SPHINGOSINE-CERAMIDES SPHINGOSINE-CERAMIDES null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29575 MNXM683004 strange group strange group C2H5O2S 93.12 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29576 MNXM683023 SUCB-LIPOATE SUCB-LIPOATE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29577 MNXM683024 SUCB-S-SUCCINYLDIHYDROLIPOATE SUCB-S-SUCCINYLDIHYDROLIPOATE null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29578 MNXM681510 Some-tRNA Some-tRNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29579 MNXM490894 a 4-stigmasten-3-one a 4-stigmasten-3-one C29H48O 412.698 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29580 MNXM683069 Sugar-alcohols Sugar-alcohols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29581 MNXM683360 Sulfurated-MPT-Synthases Sulfurated-MPT-Synthases null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29582 MNXM147437 Sulfurylated-ThiI Sulfurylated-ThiI null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Sulfurylated-ThiI cpd29583 MNXM1721 di-trans,poly-cis-decaprenyl diphosphate di-trans,poly-cis-decaprenyl diphosphate C50H84O7P2 859.157 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null FSCYHDCTHRVSKN-CMVHWAPMSA-K HMDB59616 2162214 18239;10543;12808;23654;53043;58418;60721;61011;81671;87356 InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+ C04509;C17432;C18321 decdp CPD-11984;CPD-9452;CPD-9610 cpd29584 MNXM326 di-trans,poly-cis-undecaprenyl diphosphate di-trans,poly-cis-undecaprenyl diphosphate C55H92O7P2 927.275 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null NTXGVHCCXVHYCL-NTDVEAECSA-K 18197;10544;12809;23655;58405 InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C04574 dtpcudcpp UNDECAPRENYL-DIPHOSPHATE cpd29585 MNXM683403 TAP-GLN TAP-GLN null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29586 MNXM683404 TAP-GLU TAP-GLU null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29587 MNXM683405 TAP-GLUME TAP-GLUME null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29588 MNXM683406 TAR-GLN TAR-GLN null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29589 MNXM683407 TAR-GLU TAR-GLU null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29590 MNXM683408 TAR-GLUME TAR-GLUME null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29591 MNXM683602 THIS-COAMP-MONOMER THIS-COAMP-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29592 MNXM683604 THIS-COSH-MONOMER THIS-COSH-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29593 MNXM683605 THIS-MONOMER THIS-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29594 MNXM609 tiglyl-CoA tiglyl-CoA C26H42N7O17P3S 849.636 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null PMWATMXOQQZNBX-DKBZLLMOSA-J HMDB02054;HMDB00993;HMDB02371;HMDB06871;HMDB62753 70799 11614;15478;10949;11619;1199;1204;19691;19697;57260;57337 InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/b14-5+/t15-,18-,19-,20+,24-/m1/s1 C03345 2mb2coa CPD-1083 cpd29595 MNXM683696 TORR-CPLX TORR-CPLX null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29596 MNXM683698 TORS-CPLX TORS-CPLX null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29597 MNXM683699 TORT-MONOMER TORT-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29598 MNXM683726 TRANS-D2-DECENOYL-ACP TRANS-D2-DECENOYL-ACP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29599 MNXM683730 TRANS-DELTA3-CIS-DELTA5-DODECENOYL-ACP TRANS-DELTA3-CIS-DELTA5-DODECENOYL-ACP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29600 MNXM683753 TRG-GLN TRG-GLN null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29601 MNXM683754 TRG-GLU TRG-GLU null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29602 MNXM683755 TRG-GLUME TRG-GLUME null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29604 MNXM722316 TSR-GLN TSR-GLN null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29605 MNXM722317 TSR-GLU TSR-GLU null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29606 MNXM722318 TSR-GLUME TSR-GLUME null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29607 MNXM683603 ThiS-CoASH-proteins ThiS-CoASH-proteins null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29608 MNXM191 ubiquinol(8) ubiquinol(8) C49H76O4 729.137 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null LOJUQFSPYHMHEO-SGHXUWJISA-N HMDB01060 61682 InChI=1S/C49H76O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34,50-51H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+ q8h2 CPD-9956 cpd29609 MNXM1953 UDP-N-acetylmuramoyl-L-alanine UDP-N-acetylmuramoyl-L-alanine C23H36N4O20P2 750.5 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null NTMMCWJNQNKACG-KBKUWGQMSA-K 16932;13459;13478;22123;9830;57953;83898;84726 InChI=1S/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/p-3/t8-,9+,11+,12+,14+,15+,16+,17+,18+,20+,22+/m0/s1 C01212 uama CPD0-1456 cpd29610 MNXM722370 UDP-NAcMur-Peptides UDP-NAcMur-Peptides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29611 MNXM722372 UHPA-MONOMER UHPA-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29612 MNXM722373 UHPB-MONOMER UHPB-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29613 MNXM722374 UHPC-MONOMER UHPC-MONOMER null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29614 MNXM722416 URIDYLYL-PII URIDYLYL-PII null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29615 MNXM722417 URIDYLYL-PII2 URIDYLYL-PII2 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29616 MNXM722386 Unknown-Quinols Unknown-Quinols null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29617 MNXM722387 Unknown-Quinones Unknown-Quinones null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29618 MNXM722395 Unspecified-Ion-Or-Solute Unspecified-Ion-Or-Solute null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29619 MNXM722515 VITAMIN_K_2 VITAMIN_K_2 C51H72O2 717.129 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29620 MNXM127858 MK-8 MK-8 C51H72O2 717.129 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MUMXFARPYQTTSL-BQBZGAKWSA-N 74701 InChI=1S/C10H19N3O4S/c1-18-5-4-6(11)9(15)13-7(10(16)17)2-3-8(12)14/h6-7H,2-5,11H2,1H3,(H2,12,14)(H,13,15)(H,16,17)/t6-,7-/m0/s1 cpd29621 MNXM722470 Vernolates Vernolates null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29622 MNXM489600 8-hydroxyfuranocoumarin 8-hydroxyfuranocoumarin C11H6O4 202.166 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29623 MNXM722648 Xyloglucan-Xylosyl-Residue Xyloglucan-Xylosyl-Residue null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29624 MNXM722649 Xyloglucans Xyloglucans null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29625 MNXM722650 Xyloglucans-Galactose Xyloglucans-Galactose null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29626 MNXM174244 (Z)-3-oxooctadec-13-enoyl-ACP (Z)-3-oxooctadec-13-enoyl-ACP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29627 MNXM174258 (Z)-hexadec-11-enoyl-ACP (Z)-hexadec-11-enoyl-ACP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29628 MNXM162203 ZnCl2 ZnCl2 Cl2Zn 136.286 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null JIAARYAFYJHUJI-UHFFFAOYSA-L 49976 InChI=1S/2ClH.Zn/h2*1H;/q;;+2/p-2 CPD-18101 cpd29629 MNXM490924 a-long-chain-alcohol a-long-chain-alcohol null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29630 MNXM490925 a-long-chain-ester a-long-chain-ester null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29631 MNXM490933 a_fatty_acid a_fatty_acid null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29632 MNXM490934 a_fatty_aldehyde a_fatty_aldehyde null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29633 MNXM490935 a_glycerophosphodiester a_glycerophosphodiester null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29634 MNXM490936 a_primary_alcohol a_primary_alcohol null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29635 MNXM490937 a_quinone a_quinone null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29636 MNXM490938 a_reduced_quinone a_reduced_quinone null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29637 MNXM490939 a_secondary_alcohol a_secondary_alcohol null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29638 MNXM491487 an_acid an_acid null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29639 MNXM491488 an_aldehyde an_aldehyde null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29640 MNXM491489 an_aldehyde_or_ketone an_aldehyde_or_ketone null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29641 MNXM491490 an_alkane an_alkane null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29642 MNXM16125 apolipoprotein apolipoprotein null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 39015 cpd29643 MNXM491553 aprimaryalcohol aprimaryalcohol null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29644 MNXM507504 D-ribulose-1,5-P2 D-ribulose-1,5-P2 C5H12O11P2 310.091 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29645 MNXM507505 D-sedoheptulose-1,7-P2 D-sedoheptulose-1,7-P2 C7H16O13P2 370.143 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29646 MNXM527455 IPP IPP C5H12O7P2 246.093 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29647 MNXM722281 tRNAglyT tRNAglyT null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29648 MNXM722282 tRNAglyU tRNAglyU null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29649 MNXM722283 tRNAglyV tRNAglyV null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29650 MNXM722284 tRNAglyW tRNAglyW null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29651 MNXM722285 tRNAglyX tRNAglyX null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29652 MNXM722286 tRNAglyY tRNAglyY null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29653 MNXM200 1D-myo-inositol (1,4,5)-trisphosphate 1D-myo-inositol (1,4,5)-trisphosphate C6H12O15P3 417.073 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MMWCIQZXVOZEGG-XJTPDSDZSA-H HMDB01498 114520;2023907;2024016 16595;11363;12892;12894;19192;4276;43249;203600 InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2+,3+,4-,5-,6-/m1/s1 C01245 INOSITOL-1-4-5-TRISPHOSPHATE cpd29654 MNXM527417 inositol_145-trisphosphate inositol_145-trisphosphate C6H12O15P3 417.073 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29655 MNXM1617 (S)-1-pyrroline-5-carboxylate (S)-1-pyrroline-5-carboxylate C5H7NO2 113.116 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null DWAKNKKXGALPNW-UHFFFAOYSA-M HMDB01301;HMDB02240 113590;35305 1372;15893;11297;11689;19095;19873;26458;29066;17388;12409;18727;371 InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1 C03912;C04322 1pyr5c L-DELTA1-PYRROLINE_5-CARBOXYLATE cpd29656 MNXM527748 l-delta1-pyrroline_5-carboxylate l-delta1-pyrroline_5-carboxylate C5H7NO2 113.116 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29657 MNXM527694 L,L-SDAP L,L-SDAP C11H18N2O7 290.272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29658 MNXM681212 rRNAs rRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29659 MNXM681412 signal-peptide signal-peptide null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29660 MNXM722273 tRNA-Containing-Guanine tRNA-Containing-Guanine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29661 MNXM722274 tRNA-Containing-Queuine tRNA-Containing-Queuine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29662 MNXM722289 tRNAs-with-N7-methyl-guanine tRNAs-with-N7-methyl-guanine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29663 MNXM507486 D-isocitrate D-isocitrate C6H8O7 192.125 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29664 MNXM507486 D-isocitrate D-isocitrate C6H8O7 192.125 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29665 MNXM343283 1-Acyl-sn-glycero-3-phosphoethanolamine octadec-11-enoyl 1-Acyl-sn-glycero-3-phosphoethanolamine octadec-11-enoyl C23H46NO7P 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29666 MNXM114261 2,3-Dihydro-2,3-dihydroxybenzoate 2,3-Dihydro-2,3-dihydroxybenzoate C7H7O4 10000000 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null INCSWYKICIYAHB-WDSKDSINSA-M 15941;11420;11423;19311;877;48968;57576;58764 InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/p-1/t5-,6-/m0/s1 C04171 23ddhb DIHYDRO-DIOH-BENZOATE cpd29667 MNXM866 C'-(3-Indolyl)-glycerol 3-phosphate C'-(3-Indolyl)-glycerol 3-phosphate C11H13NO6P 10000000 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null NQEQTYPJSIEPHW-MNOVXSKESA-L 51793;58866 InChI=1S/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)/p-2/t10-,11+/m1/s1 C03506 3ig3p INDOLE-3-GLYCEROL-P cpd29668 MNXM791 4-(1-D-Ribitylamino)-5-aminouracil 4-(1-D-Ribitylamino)-5-aminouracil C9H16N4O6 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null XKQZIXVJVUPORE-RPDRRWSUSA-N 15934;11929;1761;20283;52403;57573 InChI=1S/C9H16N4O6/c10-5-7(12-9(19)13-8(5)18)11-1-3(15)6(17)4(16)2-14/h3-4,6,14-17H,1-2,10H2,(H3,11,12,13,18,19)/t3-,4+,6-/m0/s1 C04732 4r5au AMINO-RIBOSYLAMINO-1H-3H-PYR-DIONE cpd29669 MNXM407 5-Methylthio-5-deoxy-D-ribose 1-phosphate 5-Methylthio-5-deoxy-D-ribose 1-phosphate C6H12O7PS 10000000 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null JTFITTQBRJDSTL-KVTDHHQDSA-L 1237165 27859;12767;12769;12770;20614;20616;2102;30309;30310;30311;58533 InChI=1S/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/p-2/t3-,4-,5-,6-/m1/s1 C04188 5mdr1p CPD-444 cpd29670 MNXM937 6-hydroxymethyl dihydropterin 6-hydroxymethyl dihydropterin C7H9N5O2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CQQNNQTXUGLUEV-UHFFFAOYSA-N 17083;1003;11511;19456;44841 InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14) C01300 6hmhpt AMINO-OH-HYDROXYMETHYL-DIHYDROPTERIDINE cpd29671 MNXM1648 ADP-D-glycero-D-manno-heptose ADP-D-glycero-D-manno-heptose C17H25N5O16P2 10000000 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null KMSFWBYFWSKGGR-FQBROAFUSA-L 16693;13223;20842;2343;57863;59966;59967 InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-2/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17+/m1/s1 C06397 adphep_DD ADP-D-GLYCERO-D-MANNO-HEPTOSE cpd29672 MNXM2214 apoprotein [acyl carrier protein] apoprotein [acyl carrier protein] HOR 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HC01161;apoACP cpd29673 MNXM722743 N(omega)-(L-Arginino)succinate N(omega)-(L-Arginino)succinate C10H17N4O6 10000000 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null KDZOASGQNOPSCU-ZBHICJROSA-M HMDB00052;HMDB01006 34575 15682;10960;21475;7098;57472 InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/p-1/t5-,6?/m0/s1 C03406 argsuc L-ARGININO-SUCCINATE cpd29674 MNXM128 Calcium Calcium Ca 10000000 ModelSEED 2 1 0 null 0 10000000 10000000 null null null null BHPQYMZQTOCNFJ-UHFFFAOYSA-N HMDB00464 111875;139827;1606834;167012;2855229;74016;74112 29108;22988;3308;48760;39123 InChI=1S/Ca/q+2 C00076 ca2 CA+2 cpd29675 MNXM1130 2,3-dihydroxicinnamic acid 2,3-dihydroxicinnamic acid C9H7O4 10000000 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null SIUKXCMDYPYCLH-SNAWJCMRSA-M HMDB32057 32356;48681;58642 InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/p-1/b5-4+ C12623 dhcinnm CPD-10796 cpd29676 MNXM1645 Dihydroneopterin monophosphate Dihydroneopterin monophosphate C9H13N5O7P 10000000 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null PLSQMGZYOGSOCE-XINAWCOVSA-L HMDB06824 48954;23756;4577;58762 InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/p-2/t4-,6+/m1/s1 C05925 dhpmp DIHYDRONEOPTERIN-P cpd29677 MNXM48518 D-Glycero-D-manno-heptose 1,7-bisphosphate D-Glycero-D-manno-heptose 1,7-bisphosphate C7H14O13P2 10000000 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null LMTGTTLGDUACSJ-NNPWBXLPSA-J 4188;59957 InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7?/m1/s1 gmhep17bp cpd29678 MNXM1870 KDO(2)-lipid IV(A) with laurate KDO(2)-lipid IV(A) with laurate C96H172N2O38P2 10000000 ModelSEED -4 1 0 null 0 10000000 10000000 null null null null JVUUYJGQIVCMIU-ZODGSCPMSA-H 27422;25015;61554;6393;61524 InChI=1S/C96H176N2O38P2/c1-6-11-16-21-26-31-36-41-46-51-66(101)56-76(107)97-81-89(130-79(110)57-67(102)52-47-42-37-32-27-22-17-12-7-2)85(114)74(128-92(81)136-138(122,123)124)64-125-91-82(98-77(108)59-69(54-49-44-39-34-29-24-19-14-9-4)127-78(109)55-50-45-40-35-30-25-20-15-10-5)90(131-80(111)58-68(103)53-48-43-38-33-28-23-18-13-8-3)88(135-137(119,120)121)75(129-91)65-126-95(93(115)116)61-73(84(113)87(133-95)72(106)63-100)132-96(94(117)118)60-70(104)83(112)86(134-96)71(105)62-99/h66-75,81-92,99-106,112-114H,6-65H2,1-5H3,(H,97,107)(H,98,108)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/p-6/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1 C06251 kdo2lipid4L cpd29679 MNXM1839 2,3-Bis(3-hydroxytetradecanoyl)-beta-D-glucosaminyl 1-phosphate 2,3-Bis(3-hydroxytetradecanoyl)-beta-D-glucosaminyl 1-phosphate C34H65NO12P 10000000 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null HEHQDWUWJVPREQ-XQJZMFRCSA-L 16942;11413;19303;870;57957 InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/p-2/t26-,27-,28-,31-,32-,33-,34-/m1/s1 C04824 lipidX BISOHMYR-GLUCOSAMINYL-1P cpd29680 MNXM499521 cis-octadec-11-enoyl-[acyl-carrier protein] cis-octadec-11-enoyl-[acyl-carrier protein] C29H53N2O8PRS 10000000 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd29681 MNXM1324 D-Tagatose 1,6-biphosphate D-Tagatose 1,6-biphosphate C6H12O12P2 10000000 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null RNBGYGVWRKECFJ-OEXCPVAWSA-J HMDB06872 16743;13024;21096;4250;58694 InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4+,5+,6?/m1/s1 C03785 tagdp__D TAGATOSE-1-6-DIPHOSPHATE cpd29682 MNXM148 trdox trdox null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 2142833 18191;14726;15240;7845 C00343 trdox Ox-Thioredoxin cpd29683 MNXM468358 12dag3p_BS 12dag3p_BS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29684 MNXM468359 12dgr_BS 12dgr_BS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29685 MNXM497057 cdpdag_BS cdpdag_BS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29686 MNXM589010 pglyp_BS pglyp_BS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29687 MNXM221 ps_BS ps_BS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB14291 1500644;1500646;1602370 11750;64388;18303;14801;26041;8137;57262;64380;64764;58436 C02737 ps_cho L-1-PHOSPHATIDYL-SERINE cpd29688 MNXM680908 psetha_BS psetha_BS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29689 MNXM871 Phosphatidylglycerophosphate (Ecoli) Phosphatidylglycerophosphate (Ecoli) C8H12O13P2R2 10000000 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null 1524059 37393;11681;19930;60110 C03892 pgp_EC L-1-PHOSPHATIDYL-GLYCEROL-P cpd29690 MNXM525978 gly-L-asn gly-L-asn C6H11N3O4 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29691 MNXM525979 gly-L-gln gly-L-gln C7H13N3O4 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29692 MNXM525980 gly-L-gly gly-L-gly C7H11N2O5 10000000 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd29693 MNXM525981 gly-L-met gly-L-met C7H14N2O3S 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29694 MNXM527713 L-ala-gly L-ala-gly C5H13N2O2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29695 MNXM527714 L-ala-L-asp L-ala-L-asp C7H11N2O5 10000000 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null cpd29696 MNXM527715 L-ala-L-gln L-ala-L-gln C8H15N3O4 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29697 MNXM527716 L-ala-L-his L-ala-L-his C9H14N4O3 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29698 MNXM527717 L-ala-L-leu L-ala-L-leu C9H18N2O3 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29699 MNXM527718 L-ala-L-thr L-ala-L-thr C7H14N2O4 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29700 MNXM527788 L-met-L-ala L-met-L-ala C8H16N2O3S 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29701 MNXM89955 (S)-2-Methyl-3-oxopropanoyl-CoA (S)-2-Methyl-3-oxopropanoyl-CoA C25H36N7O19P3S 10000000 ModelSEED -4 1 0 null 0 10000000 10000000 null null null null MZFOKIKEPGUZEN-IBNUZSNCSA-I HMDB02310 71019 15466;11038;11068;18742;384;43874;57327 InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t12-,13+,16+,17+,18-,22+/m0/s1 C00683 mmcoa__S D-METHYL-MALONYL-COA cpd29702 MNXM608 (R)-2-Methyl-3-oxopropanoyl-CoA (R)-2-Methyl-3-oxopropanoyl-CoA C25H36N7O19P3S 10000000 ModelSEED -4 1 0 null 0 10000000 10000000 null null null null MZFOKIKEPGUZEN-AGCMQPJKSA-I HMDB02255 71009 15465;10976;18654;313;57326 InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t12-,13-,16-,17-,18+,22-/m1/s1 C01213 mmcoa__R METHYL-MALONYL-COA cpd29703 MNXM90905 2,5-Diamino-6-(5'-phosphoribosylamino)-4-pyrimidineone 2,5-Diamino-6-(5'-phosphoribosylamino)-4-pyrimidineone C9H15N5O8P 10000000 ModelSEED -1 1 0 null 0 10000000 10000000 null null null null OCLCLRXKNJCOJD-UMMCILCDSA-M InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/p-1/t2-,4-,5-,8-/m1/s1 cpd29704 MNXM91129 (E,E,E,E,E,E,E,Z,Z) Decaprenyl diphosphate (E,E,E,E,E,E,E,Z,Z) Decaprenyl diphosphate C50H82O7P2 10000000 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null decdp_tb cpd29705 MNXM683485 tetracosanoyl-CoA (n-C24:0CoA) tetracosanoyl-CoA (n-C24:0CoA) C45H78N7O17P3S 10000000 ModelSEED -4 1 0 null 0 10000000 10000000 null null null null cpd29706 MNXM174299 1,2 diacylglycerol (S. typhimurium) 1,2 diacylglycerol (S. typhimurium) C1752H3330O250 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29707 MNXM491061 acyl-glycerophosphoethanolamine (S. typhimurium) acyl-glycerophosphoethanolamine (S. typhimurium) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29708 MNXM491060 acyl-glycerolphosphoglycerol (S. typhimurium) acyl-glycerolphosphoglycerol (S. typhimurium) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29709 MNXM491145 ala-L-glu-D ala-L-glu-D null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29710 MNXM527707 L-Ala-?-D-Glu-diaminopimelate L-Ala-?-D-Glu-diaminopimelate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29711 MNXM497041 CDP diacylglycerol (S. typhimurium) CDP diacylglycerol (S. typhimurium) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29712 MNXM496991 Cardiolipin (S. typhimurium) Cardiolipin (S. typhimurium) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29713 MNXM506968 Copper +1 Copper +1 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29714 MNXM512105 fluoroquinolone deriv fluoroquinolone deriv null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29715 MNXM527978 Lipopolysaccharide-O5 (Salmonella) Lipopolysaccharide-O5 (Salmonella) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29716 MNXM527976 lipopolysaccharide core in salmonella lipopolysaccharide core in salmonella null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29717 MNXM588342 o-antigen Salmonella typhimurium o-antigen Salmonella typhimurium null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29719 MNXM588430 Octadecatetraenoic acid (n-C18:4) Octadecatetraenoic acid (n-C18:4) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29720 MNXM588431 Octadecatetraenoyl-ACP (n-C18:4ACP) Octadecatetraenoyl-ACP (n-C18:4ACP) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29721 MNXM600097 Phosphatidate (S. typhimurium) Phosphatidate (S. typhimurium) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29722 MNXM621617 Phosphatidylethanolamine (S. typhimurium) Phosphatidylethanolamine (S. typhimurium) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29723 MNXM588972 peptidoglycan subunit of Salmonella peptidoglycan subunit of Salmonella null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29724 MNXM632594 Phosphatidylglycerol (S. typhimurium) Phosphatidylglycerol (S. typhimurium) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29725 MNXM639174 Phosphatidylglycerophosphate (S. typhimurium) Phosphatidylglycerophosphate (S. typhimurium) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29726 MNXM680490 Phosphatidylserine (S. typhimurium) Phosphatidylserine (S. typhimurium) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29727 MNXM147330 Undecaprenyl diphosphate galactose Undecaprenyl diphosphate galactose null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null udcdpgal cpd29728 MNXM147331 Undecaprenyl diphosphate galactose-rhamnose Undecaprenyl diphosphate galactose-rhamnose null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null udcpgr cpd29729 MNXM147332 Undecaprenyl diphosphate galactose-rhamnose-mannose Undecaprenyl diphosphate galactose-rhamnose-mannose null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null udcpgrm cpd29730 MNXM145572 Undecaprenyl diphosphate galactose-rhamnose-mannose-abequose Undecaprenyl diphosphate galactose-rhamnose-mannose-abequose null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null udcpo4 cpd29731 MNXM146456 Undecaprenyl diphosphate galactose-rhamnose-mannose-abequose-acetyl Undecaprenyl diphosphate galactose-rhamnose-mannose-abequose-acetyl null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null udcpo5 cpd29732 MNXM164125 2-Demethylmenaquinone 7 2-Demethylmenaquinone 7 C45H62O2 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 2dmmq7 cpd29733 MNXM162674 flavin mononucleotide reduced flavin mononucleotide reduced C17H21N4O9P 10000000 ModelSEED -2 1 0 null 0 10000000 10000000 null null null null fmnRD cpd29734 MNXM491975 BETA-HYDROXY-4BETA-METHYL-5ALPHA-CHOLEST BETA-HYDROXY-4BETA-METHYL-5ALPHA-CHOLEST null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29735 MNXM507030 CPD-1981 CPD-1981 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29736 MNXM507048 CPD-520 CPD-520 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29737 MNXM507060 CPD-7670 CPD-7670 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29738 MNXM507061 CPD-8111 CPD-8111 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29739 MNXM507063 CPD-842 CPD-842 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29740 MNXM507098 CPDQT-10 CPDQT-10 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29741 MNXM507099 CPDQT-13 CPDQT-13 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29742 MNXM507100 CPDQT-14 CPDQT-14 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29743 MNXM507101 CPDQT-15 CPDQT-15 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29744 MNXM507102 CPDQT-17 CPDQT-17 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29745 MNXM507107 CPDQT-9 CPDQT-9 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29746 MNXM499666 Cofactors Cofactors null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29747 MNXM4365 4-hydroxy-L-proline 4-hydroxy-L-proline null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null PMMYEEVYMWASQN-BKLSDQPFSA-N HMDB06055 18240;11999;1852;58419;62981 InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1 cpd29748 MNXM681089 Reduced-cofactors Reduced-cofactors null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29749 MNXM486771 4-Coumaryl alcohol_biomass 4-Coumaryl alcohol_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29750 MNXM491674 ATP_biomass ATP_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29751 MNXM492054 Biomass_biomass Biomass_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29752 MNXM492055 Biotin_biomass Biotin_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29753 MNXM164616 C15811 C15811 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29754 MNXM163766 C15812 C15812 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29755 MNXM507230 CTP_biomass CTP_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29756 MNXM497081 Cellulose_biomass Cellulose_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29757 MNXM499379 Chlorophyll a_biomass Chlorophyll a_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29758 MNXM499653 CoA_biomass CoA_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29759 MNXM506962 Coniferyl alcohol_biomass Coniferyl alcohol_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29760 MNXM507517 D-Xylose_biomass D-Xylose_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29761 MNXM512114 Folate_biomass Folate_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29762 MNXM512169 G00003 G00003 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29763 MNXM512170 G00004 G00004 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29764 MNXM512171 G00006 G00006 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29765 MNXM512172 G00007 G00007 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29766 MNXM9308 G00008 G00008 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29767 MNXM9288 G00009 G00009 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29768 MNXM6479 G00011 G00011 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29769 MNXM9328 G00012 G00012 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29770 MNXM9313 G00013 G00013 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29771 MNXM7900 G00014 G00014 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29772 MNXM9309 G00038 G00038 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29773 MNXM9276 G00057 G00057 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29774 MNXM9319 G00073 G00073 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29775 MNXM9284 G00074 G00074 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29776 MNXM9286 G00079 G00079 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29777 MNXM9315 G00143 G00143 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29778 MNXM7380 G00145 G00145 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null gacpail_hs cpd29779 MNXM6329 G00146 G00146 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null mgacpail_hs cpd29780 MNXM9301 G00148 G00148 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29781 MNXM7903 G00149 G00149 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29782 MNXM9298 G00171 G00171 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29783 MNXM7904 G06780 G06780 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29784 MNXM9325 G08421 G08421 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29785 MNXM9326 G10526 G10526 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29786 MNXM9262 G10595 G10595 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29787 MNXM9265 G10596 G10596 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29788 MNXM9273 G10597 G10597 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29789 MNXM9336 G10598 G10598 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29790 MNXM9258 G10599 G10599 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29791 MNXM9338 G13032 G13032 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29792 MNXM9280 G13033 G13033 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29793 MNXM9324 G13038 G13038 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29794 MNXM9329 G13039 G13039 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29795 MNXM526122 GTP_biomass GTP_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29796 MNXM525945 Glucose_biomass Glucose_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29797 MNXM526011 Glycine_biomass Glycine_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29798 MNXM526242 Hexadecanoic acid_biomass Hexadecanoic acid_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29799 MNXM527720 L-Alanine_biomass L-Alanine_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29800 MNXM527731 L-Arginine_biomass L-Arginine_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29801 MNXM527736 L-Asparagine_biomass L-Asparagine_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29802 MNXM527737 L-Aspartate_biomass L-Aspartate_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29803 MNXM527745 L-Cysteine_biomass L-Cysteine_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29804 MNXM527755 L-Glutamate_biomass L-Glutamate_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29805 MNXM527759 L-Glutamine_biomass L-Glutamine_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29806 MNXM527770 L-Histidine_biomass L-Histidine_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29807 MNXM527776 L-Isoleucine_biomass L-Isoleucine_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29808 MNXM527781 L-Leucine_biomass L-Leucine_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29809 MNXM527785 L-Lysine_biomass L-Lysine_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29810 MNXM527790 L-Methionine_biomass L-Methionine_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29811 MNXM527802 L-Phenylalanine_biomass L-Phenylalanine_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29812 MNXM527808 L-Proline_biomass L-Proline_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29813 MNXM527816 L-Serine_biomass L-Serine_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29814 MNXM527821 L-Threonine_biomass L-Threonine_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29815 MNXM527824 L-Tryptophan_biomass L-Tryptophan_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29816 MNXM527829 L-Tyrosine_biomass L-Tyrosine_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29817 MNXM527831 L-Valine_biomass L-Valine_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29818 MNXM588099 Nicotinamide_biomass Nicotinamide_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29819 MNXM725890 Propinol adenylate Propinol adenylate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29820 MNXM96107 R-S-Alanine R-S-Alanine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 47910;13794;8969;58717;74258 C02882;C05726 S-Substituted-L-Cysteines cpd29821 MNXM681145 Riboflavin_biomass Riboflavin_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29822 MNXM681422 Sinapyl alcohol_biomass Sinapyl alcohol_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29823 MNXM682845 Starch_biomass Starch_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29824 MNXM683065 Sucrose_biomass Sucrose_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29825 MNXM683571 Thiamin_biomass Thiamin_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29826 MNXM722421 UTP_biomass UTP_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29827 MNXM722351 Ubiquinone_biomass Ubiquinone_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29828 MNXM491855 beta-D-Fructose_biomass beta-D-Fructose_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29829 MNXM499490 Luteoforol Luteoforol null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29830 MNXM507549 dATP_biomass dATP_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29831 MNXM507566 dCTP_biomass dCTP_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29832 MNXM507752 dGTP_biomass dGTP_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29833 MNXM511641 dTTP_biomass dTTP_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29834 MNXM1039 zeta-Carotene zeta-Carotene null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null BIWLELKAFXRPDE-WTXAYMOSSA-N 27362;28068;10737 InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ C05430 zcarote CPD1F-98 cpd29835 MNXM487410 4-Trimethylammoniobutanal 4-Trimethylammoniobutanal null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29836 MNXM680832 Prostaglandin F2alpha Prostaglandin F2alpha null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29837 MNXM722362 Cyanidin Cyanidin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29838 MNXM722363 Delphinidin Delphinidin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29839 MNXM722364 Pelargonidin Pelargonidin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29840 MNXM491245 Melibiose Melibiose null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29841 MNXM499488 Leucocyanidin Leucocyanidin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29842 MNXM499489 Leucodelphinidin Leucodelphinidin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29843 MNXM499491 Naringenin Naringenin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29844 MNXM512070 Dihydrokaempferol Dihydrokaempferol null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29845 MNXM512071 Naringenin Naringenin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29863 MNXM525995 Glyceroltrilinolate Glyceroltrilinolate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29864 MNXM525996 Glyceroltrilinoleate Glyceroltrilinoleate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29867 MNXM525997 Glyceroltripalmitoleate Glyceroltripalmitoleate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29868 MNXM525998 Glyceroltristearate Glyceroltristearate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29869 MNXM56034 Hemicellulose Hemicellulose null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 61266 cpd29872 MNXM531702 Materials Materials null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29873 MNXM588200 Nucleic_acids Nucleic_acids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29874 MNXM588531 Organic_acids Organic_acids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29876 MNXM496864 C00267_biomass C00267_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29877 MNXM496844 C00065_biomass C00065_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29878 MNXM496861 C00188_biomass C00188_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29879 MNXM496845 C00073_biomass C00073_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29880 MNXM496851 C00097_biomass C00097_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29881 MNXM496860 C00183_biomass C00183_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29882 MNXM496853 C00123_biomass C00123_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29883 MNXM496871 C00407_biomass C00407_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29884 MNXM496843 C00064_biomass C00064_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29885 MNXM496841 C00062_biomass C00062_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29886 MNXM496856 C00148_biomass C00148_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29887 MNXM496850 C00089_biomass C00089_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29888 MNXM496839 C00047_biomass C00047_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29889 MNXM496855 C00135_biomass C00135_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29890 MNXM496848 C00079_biomass C00079_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29891 MNXM496849 C00082_biomass C00082_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29892 MNXM496847 C00078_biomass C00078_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29893 MNXM496857 C00152_biomass C00152_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29894 MNXM496881 C02646_biomass C02646_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29895 MNXM496875 C00590_biomass C00590_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29896 MNXM496879 C02325_biomass C02325_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29897 MNXM496880 C02336_biomass C02336_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29898 MNXM496877 C00760_biomass C00760_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29899 MNXM496862 C00249_biomass C00249_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29900 MNXM496854 C00131_biomass C00131_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29901 MNXM496866 C00286_biomass C00286_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29902 MNXM496872 C00458_biomass C00458_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29903 MNXM496873 C00459_biomass C00459_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29904 MNXM496833 C00002_biomass C00002_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29905 MNXM496838 C00044_biomass C00044_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29906 MNXM496842 C00063_biomass C00063_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29907 MNXM496846 C00075_biomass C00075_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29908 MNXM496868 C00369_biomass C00369_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29909 MNXM496859 C00181_biomass C00181_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29910 MNXM496835 C00025_biomass C00025_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29911 MNXM496837 C00041_biomass C00041_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29912 MNXM496840 C00049_biomass C00049_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29913 MNXM496836 C00037_biomass C00037_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29915 MNXM496865 C00281 C00281 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29918 MNXM496876 C00709 C00709 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29919 MNXM496878 C01318 C01318 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29921 MNXM496886 C05930 C05930 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29922 MNXM496883 C05461 C05461 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29923 MNXM496884 C05700 C05700 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29924 MNXM496885 C05701 C05701 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29925 MNXM496867 C00293 C00293 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29931 MNXM496887 C06235 C06235 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29932 MNXM512168 G00002 G00002 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29933 MNXM496874 C00504_biomass C00504_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29934 MNXM496863 C00255_biomass C00255_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29935 MNXM496852 C00120_biomass C00120_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29936 MNXM496882 C05306_biomass C05306_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29937 MNXM496870 C00399_biomass C00399_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29938 MNXM496869 C00378_biomass C00378_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29939 MNXM496858 C00153_biomass C00153_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29940 MNXM496834 C00010_biomass C00010_biomass null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29941 MNXM91114 7-hydroxy-chlorophyllide a 7-hydroxy-chlorophyllide a null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null QCWXXDQFRHDXNM-IEEIVXFASA-N InChI=1S/C35H36N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-13,16,20,31,40H,1,8-10,14H2,2-6H3,(H3,36,37,38,39,41,42,43);/q;+2/t16-,20-,31+;/m0./s1 cpd29942 MNXM496888 C07114 C07114 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29943 MNXM468645 2,3-dimethyl-6-phytyl-1,4-benzoquinone 2,3-dimethyl-6-phytyl-1,4-benzoquinone null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29944 MNXM589138 phenylacetaldoxime phenylacetaldoxime null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29945 MNXM489413 7-hydroxy-chlorophyll a 7-hydroxy-chlorophyll a null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29946 MNXM179158 1,3-diphosphateglycerate 1,3-diphosphateglycerate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29947 MNXM587396 N-acetyl-glucosamine-1-phosphate N-acetyl-glucosamine-1-phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29948 MNXM34873 alpha-aminoadipate alpha-aminoadipate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null OYIFNHCXNCRBQI-UHFFFAOYSA-M HMDB00510 37024;64698;84981 InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p-1 cpd29949 MNXM681357 Selenocystathionine Selenocystathionine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29950 MNXM486465 4-amino-5-hydroxymethyl-2-methylpyrimidine-pyrophosphate 4-amino-5-hydroxymethyl-2-methylpyrimidine-pyrophosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29951 MNXM496893 C11348 C11348 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29952 MNXM506996 coumaryl-alcohol coumaryl-alcohol null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29953 MNXM480604 2-methyl-6-phytyl-1,4-benzoquinone 2-methyl-6-phytyl-1,4-benzoquinone null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29954 MNXM496889 C07118 C07118 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29955 MNXM527263 hydroxymethylpyrimidine phosphate hydroxymethylpyrimidine phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29956 MNXM683737 trans-lycopene trans-lycopene null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29957 MNXM507442 d d null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29958 MNXM156531 Hexadecadienoic Acid Hexadecadienoic Acid null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 77524;78096 cpd29959 MNXM56349 Hexadecatrienoic Acid Hexadecatrienoic Acid null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 24545;90582 cpd29960 MNXM526244 Hexadecatetraenoic Acid Hexadecatetraenoic Acid null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29961 MNXM65294 Octadecadienoic Acid Octadecadienoic Acid null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB62784 25626;25627 cpd29962 MNXM65306 Octadecatrienoic Acid Octadecatrienoic Acid null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 25633;36434 cpd29963 MNXM468431 18 Carbon Fatty Acid Chain 18 Carbon Fatty Acid Chain null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29964 MNXM481217 2-Phosphoglycerate 2-Phosphoglycerate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29965 MNXM485217 4-(Cytidine 5-diphosphate)-2-C-methyl-D-Erythritol 4-(Cytidine 5-diphosphate)-2-C-methyl-D-Erythritol null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29966 MNXM488481 5-Phospho-D-Ribosyl-Glycinemide 5-Phospho-D-Ribosyl-Glycinemide null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29967 MNXM491633 Aspartyl-4-phosphate Aspartyl-4-phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29968 MNXM511925 Extracellualr Acetate Extracellualr Acetate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29969 MNXM499388 Chlroroplastic 2-Acetolactate Chlroroplastic 2-Acetolactate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29970 MNXM491599 Arogenate Arogenate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29971 MNXM499381 Chloroplastice 5-Aminoimidazole Ribonucleotide Chloroplastice 5-Aminoimidazole Ribonucleotide null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29972 MNXM491580 Arginosuccinate Arginosuccinate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29973 MNXM491632 Asparatate Semialdehyde Asparatate Semialdehyde null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29974 MNXM531952 Mitochindrial Aspartate Mitochindrial Aspartate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29975 MNXM531954 Mitocondrial Cytidine Diphosphate Mitocondrial Cytidine Diphosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29976 MNXM511927 Extracellular Carbon Dioxide Extracellular Carbon Dioxide null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29977 MNXM174272 -(o-carboxyphenylamino)-1'-deoxyribulose-5'-phosphate -(o-carboxyphenylamino)-1'-deoxyribulose-5'-phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29978 MNXM507715 Dexoxy-ADP Dexoxy-ADP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29979 MNXM507645 Deoxy-ADP Deoxy-ADP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29980 MNXM507646 Deoxy-CDP Deoxy-CDP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29981 MNXM479109 2-Dehydro-2-deoxyphosphoheptanoate 2-Dehydro-2-deoxyphosphoheptanoate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29982 MNXM507648 Deoxy-GDP Deoxy-GDP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29983 MNXM489207 7,8-Duhydro-D-neopterin 7,8-Duhydro-D-neopterin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29984 MNXM511443 Dihydropterin-CH2OH-Pyrophosphate Dihydropterin-CH2OH-Pyrophosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29985 MNXM491682 Average DNA Average DNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29986 MNXM507652 Deoxy-TMP Deoxy-TMP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29987 MNXM507653 Deoxy-TTP Deoxy-TTP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29988 MNXM507654 Deoxy-UDP Deoxy-UDP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29989 MNXM507655 Deoxy-UMP Deoxy-UMP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29990 MNXM512145 Fructose-1,6-Phosphate Fructose-1,6-Phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29991 MNXM511928 Extracellular Glucose Extracellular Glucose null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29992 MNXM525958 Glutamate 5 Phosphate Glutamate 5 Phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29993 MNXM511926 Extracellular Bicarbonate Extracellular Bicarbonate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29994 MNXM527156 Histidonol Phosphate Histidonol Phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29995 MNXM478727 2-C-Metnyl-D-erythritol-4-phosphate 2-C-Metnyl-D-erythritol-4-phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29996 MNXM531925 Mg Mg null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29997 MNXM570906 Monovinyl Chlorophyllide Monovinyl Chlorophyllide null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29998 MNXM511929 Extracellular Nitrate Extracellular Nitrate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd29999 MNXM511930 Extracellular Oxygen Extracellular Oxygen null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30000 MNXM531953 Mitochindrial Hydroxide Mitochindrial Hydroxide null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30001 MNXM177374 1,3 Bisphosphoglycerate 1,3 Bisphosphoglycerate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30002 MNXM481216 2-Phospho-4-(Cytidine-5-diphosphate)-2-C-methyl-D-erythritol 2-Phospho-4-(Cytidine-5-diphosphate)-2-C-methyl-D-erythritol null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30003 MNXM499380 Chloroplast Phenylpyruvate Chloroplast Phenylpyruvate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30004 MNXM589173 Phophoribosyl ATP Phophoribosyl ATP null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30005 MNXM507439 Cytosolic Ribose 5 Phosphate Cytosolic Ribose 5 Phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30006 MNXM491683 Average RNA Average RNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30007 MNXM507440 Cytosolic Sedoheptulose 1,7 Bisphosphate Cytosolic Sedoheptulose 1,7 Bisphosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30008 MNXM499385 Chlorplastic Serine Chlorplastic Serine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30009 MNXM511931 Extracellular Sulfate Extracellular Sulfate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30010 MNXM683355 Sulfoquinovosyldiacyglycerol Sulfoquinovosyldiacyglycerol null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30011 MNXM683712 trans trans farnesyl dipho trans trans farnesyl dipho null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30012 MNXM722397 Uracil Diphosphate Uracil Diphosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30013 MNXM722398 Uracil Monophosphate Uracil Monophosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30014 MNXM722400 Uracil Triphosphate Uracil Triphosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30015 MNXM681113 ReThio ReThio null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30016 MNXM683601 ThioS ThioS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30017 MNXM680880 ProThio ProThio null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30018 MNXM680794 ProDS ProDS null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30034 MNXM145921 Plastocyanin(Cu+) Plastocyanin(Cu+) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pcrd cpd30035 MNXM145922 Plastocyanin(Cu2+) Plastocyanin(Cu2+) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pcox cpd30039 MNXM148457 PQQ (Pyrroloquinoline-quinone) oxidized form PQQ (Pyrroloquinoline-quinone) oxidized form null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pqqox cpd30040 MNXM148458 PQQ (pyrroloquinoline-quinone) reduced form PQQ (pyrroloquinoline-quinone) reduced form null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pqqrd cpd30041 MNXM146233 starch n=300 repeat units (80 repeat units amylose, 220 repeat units amylopectin, corresponds to maize starch) starch n=300 repeat units (80 repeat units amylose, 220 repeat units amylopectin, corresponds to maize starch) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null starch300 cpd30042 MNXM527841 lac_D_b lac_D_b null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30043 MNXM680566 photon_b photon_b null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30044 MNXM682844 starch300_b starch300_b null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30045 MNXM5312 3-Chloroallyl aldehyde 3-Chloroallyl aldehyde null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null ZSOPPQGHWJVKJB-OWOJBTEDSA-N HMDB60516 28452;1473;19983 InChI=1S/C3H3ClO/c4-2-1-3-5/h1-3H/b2-1+ C06613 cpd30046 MNXM147071 Cyclophosphamide anhydrous Cyclophosphamide anhydrous null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CMSMOCZEIVJLDB-UHFFFAOYSA-N HMDB14672 4027 InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) C07888 cpd30047 MNXM9296 G00005 G00005 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30048 MNXM9295 G00010 G00010 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30049 MNXM7902 G00144 G00144 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30050 MNXM9300 G00147 G00147 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30051 MNXM512184 G00157 G00157 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30052 MNXM512185 G00162 G00162 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30053 MNXM9333 G00163 G00163 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30054 MNXM13392 G00164 G00164 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30055 MNXM13374 G02632 G02632 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30056 MNXM9322 G09660 G09660 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30057 MNXM13348 G13044 G13044 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30058 MNXM527199 hv hv null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30061 MNXM145578 1,2-Diacyl-sn-glycerol (1-hexadecanoyl,2-(11Z)-octadecenoyl, 16:0/18:1(11Z)) 1,2-Diacyl-sn-glycerol (1-hexadecanoyl,2-(11Z)-octadecenoyl, 16:0/18:1(11Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 12dgr16018111Z cpd30062 MNXM145574 1,2-Diacyl-sn-glycerol (1-hexadecanoyl,2-(9Z)-octadecenoyl, 16:0/18:1(9Z)) 1,2-Diacyl-sn-glycerol (1-hexadecanoyl,2-(9Z)-octadecenoyl, 16:0/18:1(9Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 12dgr1601819Z cpd30064 MNXM145575 1,2-Diacyl-sn-glycerol (1-octadecanoyl,2-(9Z)-octadecenoyl, 18:0/18:1(9Z)) 1,2-Diacyl-sn-glycerol (1-octadecanoyl,2-(9Z)-octadecenoyl, 18:0/18:1(9Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 12dgr1801819Z cpd30066 MNXM147342 1,2-Diacyl-sn-glycerol (1-(11Z)-octadecenoyl,2-hexadecanoyl, 18:1(11Z)/16:0) 1,2-Diacyl-sn-glycerol (1-(11Z)-octadecenoyl,2-hexadecanoyl, 18:1(11Z)/16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 12dgr18111Z160 cpd30067 MNXM145577 1,2-Diacyl-sn-glycerol (1,2-di-(11Z)-octadecenoyl, 18:1(11Z)/18:1(11Z)) 1,2-Diacyl-sn-glycerol (1,2-di-(11Z)-octadecenoyl, 18:1(11Z)/18:1(11Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 12dgr18111Z18111Z cpd30068 MNXM145566 1,2-Diacyl-sn-glycerol (1-(11Z)-octadecenoyl,2-(9Z)-octadecenoyl, 18:1(11Z)/18:1(9Z)) 1,2-Diacyl-sn-glycerol (1-(11Z)-octadecenoyl,2-(9Z)-octadecenoyl, 18:1(11Z)/18:1(9Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 12dgr18111Z1819Z cpd30070 MNXM146745 1,2-Diacyl-sn-glycerol (1-(9Z)-octadecenoyl,2-hexadecanoyl, 18:1(9Z)/16:0) 1,2-Diacyl-sn-glycerol (1-(9Z)-octadecenoyl,2-hexadecanoyl, 18:1(9Z)/16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 12dgr1819Z160 cpd30071 MNXM147343 1,2-Diacyl-sn-glycerol (1-(9Z)-octadecenoyl,2-(9Z)-hexadecenoyl, 18:1(9Z)/16:1(9Z)) 1,2-Diacyl-sn-glycerol (1-(9Z)-octadecenoyl,2-(9Z)-hexadecenoyl, 18:1(9Z)/16:1(9Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 12dgr1819Z1619Z cpd30072 MNXM145573 1,2-Diacyl-sn-glycerol (1-(9Z)-octadecenoyl,2-(11Z)-octadecenoyl, 18:1(9Z)/18:1(11Z)) 1,2-Diacyl-sn-glycerol (1-(9Z)-octadecenoyl,2-(11Z)-octadecenoyl, 18:1(9Z)/18:1(11Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 12dgr1819Z18111Z cpd30074 MNXM145565 1,2-Diacyl-sn-glycerol (1,2-di-(9Z)-octadecenoyl, 18:1(9Z)/18:1(9Z)) 1,2-Diacyl-sn-glycerol (1,2-di-(9Z)-octadecenoyl, 18:1(9Z)/18:1(9Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 12dgr1819Z1819Z cpd30083 MNXM145879 1-Acyl-sn-glycero-3-phosphoethanolamine (18:1(11Z)) 1-Acyl-sn-glycero-3-phosphoethanolamine (18:1(11Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 1agpe18111Z cpd30084 MNXM145880 1-Acyl-sn-glycero-3-phosphoethanolamine (18:1(9Z)) 1-Acyl-sn-glycero-3-phosphoethanolamine (18:1(9Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 1agpe1819Z cpd30085 MNXM147357 1-Acyl-sn-glycero-3-phosphoethanolamine (18:2(9Z,12Z)) 1-Acyl-sn-glycero-3-phosphoethanolamine (18:2(9Z,12Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 1agpe1829Z12Z cpd30087 MNXM145555 1-octadec-9-enoyl-sn-glycerol 3-phosphate 1-octadec-9-enoyl-sn-glycerol 3-phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 1odec9eg3p cpd30116 MNXM147484 Hyp(4-b1)Ara Hyp(4-b1)Ara null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 4hproara cpd30117 MNXM147125 Hyp(4-b1)Ara(2-b1)Ara Hyp(4-b1)Ara(2-b1)Ara null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 4hproaraara cpd30118 MNXM147486 Hyp(4-b1)Ara(2-b1)Ara(2-b1)Ara Hyp(4-b1)Ara(2-b1)Ara(2-b1)Ara null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 4hproaraaraara cpd30119 MNXM149074 Hyp(4-b1)Ara(2-b1)Ara(2-b1)Ara(2-a1)Gal Hyp(4-b1)Ara(2-b1)Ara(2-b1)Ara(2-a1)Gal null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 4hproaraaraaragal cpd30120 MNXM146574 Hyp(4-b1)Ara(2-b1)Ara(2-a1)Gal Hyp(4-b1)Ara(2-b1)Ara(2-a1)Gal null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 4hproaraaragal cpd30121 MNXM147485 Hyp(4-b1)Ara(2-b1)Ara(2-a1)Gal(5-b1)Ara Hyp(4-b1)Ara(2-b1)Ara(2-a1)Gal(5-b1)Ara null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 4hproaraaragalara cpd30122 MNXM149072 Hyp(4-b1)Ara(2-b1)Ara(2-a1)Gal(5-b1)MeAra Hyp(4-b1)Ara(2-b1)Ara(2-a1)Gal(5-b1)MeAra null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 4hproaraaragalmeara cpd30123 MNXM149076 Hyp(4-b1)Ara(2-b1)Ara[(2-b1)Ara](3-a1)Gal Hyp(4-b1)Ara(2-b1)Ara[(2-b1)Ara](3-a1)Gal null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 4hproaraara_ara_gal cpd30125 MNXM149075 Hyp(4-b1)Ara(2-b1)Ara[(2-a1)Gal](3-a1)MeGal Hyp(4-b1)Ara(2-b1)Ara[(2-a1)Gal](3-a1)MeGal null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 4hproaraara_gal_megal cpd30126 MNXM149073 Hyp(4-b1)Ara(2-b1)Ara(2-a1)MeGal Hyp(4-b1)Ara(2-b1)Ara(2-a1)MeGal null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 4hproaraaramegal cpd30127 MNXM149071 Hyp(4-b1)Ara(2-a1)Gal Hyp(4-b1)Ara(2-a1)Gal null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 4hproaragal cpd30128 MNXM148284 Hyp(4-b1)Ara[(2-b1)Ara(2-a1)Gal(2-b1)Ara](3-a1)Gal Hyp(4-b1)Ara[(2-b1)Ara(2-a1)Gal(2-b1)Ara](3-a1)Gal null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 4hproara_aragalara_gal cpd30129 MNXM148283 Hyp(4-b1)Ara(2-b1)Ara[(2-a1)Gal](3-a1)Gal Hyp(4-b1)Ara(2-b1)Ara[(2-a1)Gal](3-a1)Gal null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 4hproaraara_gal_gal cpd30130 MNXM148285 Hyp(4-b1)Ara[(2-b1)Ara(2-a1)Gal](3-a1)Gal(2-b1)Ara Hyp(4-b1)Ara[(2-b1)Ara(2-a1)Gal](3-a1)Gal(2-b1)Ara null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 4hproara_aragal_galara cpd30131 MNXM147487 Hyp(4-b1)Ara[(2-b1)Ara](3-a1)Gal Hyp(4-b1)Ara[(2-b1)Ara](3-a1)Gal null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 4hproara_ara_gal cpd30132 MNXM147488 Hyp(4-b1)Ara[(2-b1)Ara](3-a1)Gal(2-b1)Ara Hyp(4-b1)Ara[(2-b1)Ara](3-a1)Gal(2-b1)Ara null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 4hproara_ara_galara cpd30133 MNXM149077 Hyp(4-b1)Ara[(2-b1)Ara](3-a1)Gal(2-b1)Ara(2-a1)Gal Hyp(4-b1)Ara[(2-b1)Ara](3-a1)Gal(2-b1)Ara(2-a1)Gal null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 4hproara_ara_galaragal cpd30134 MNXM149070 Hyp(4-a1)Gal Hyp(4-a1)Gal null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 4hprogal cpd30165 MNXM147045 Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null asnglcnacglcnacman_man_manman_manman_manmanman cpd30166 MNXM147046 Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man(3-a1)Glc Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man(3-a1)Glc null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null asnglcnacglcnacman_man_manman_manman_manmanmanglc cpd30167 MNXM147047 Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man(3-a1)Glc(3-a1)Glc Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man(3-a1)Glc(3-a1)Glc null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null asnglcnacglcnacman_man_manman_manman_manmanmanglcglc cpd30168 MNXM147438 Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man(3-a1)Glc(3-a1)Glc(2-a1)Glc Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man(3-a1)Glc(3-a1)Glc(2-a1)Glc null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null asnglcnacglcnacman_man_manman_manman_manmanmanglcglcglc cpd30169 MNXM148950 Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man](3-a1)Man[(6-a1)Man](2-a1)Man(2-a1)Man Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man](3-a1)Man[(6-a1)Man](2-a1)Man(2-a1)Man null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null asnglcnacglcnacman_man_manman_man_man_man_manman cpd30170 MNXM148087 Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null asnglcnacglcnacman_man_manman_man_manmanman cpd30171 MNXM148088 Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man](3-a1)Man](3-a1)Man Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man](3-a1)Man](3-a1)Man null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null asnglcnacglcnacman_man_man_man_man cpd30172 MNXM148089 Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man](3-a1)Man Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man](3-a1)Man null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null asnglcnacglcnacman_man_man cpd30173 MNXM680862 protein-linked asparagine residue (N-glycosylation site) protein-linked asparagine residue (N-glycosylation site) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30174 MNXM146873 2'-O-all-cis-5,9,12,15-octadecatetraenoyl-sulfoquinovosyldiacylglycerol (2'-18:4(5,9,12,15)/18:1(11Z)/16:0) 2'-O-all-cis-5,9,12,15-octadecatetraenoyl-sulfoquinovosyldiacylglycerol (2'-18:4(5,9,12,15)/18:1(11Z)/16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null asqdca18111Z160 cpd30175 MNXM146488 2'-O-all-cis-5,9,12,15-octadecatetraenoyl-sulfoquinovosyldiacylglycerol (2'-18:4(5,9,12,15)/18:1(9Z)/16:0) 2'-O-all-cis-5,9,12,15-octadecatetraenoyl-sulfoquinovosyldiacylglycerol (2'-18:4(5,9,12,15)/18:1(9Z)/16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null asqdca1819Z160 cpd30176 MNXM146489 2'-O-all-cis-5,9,12,15-octadecatetraenoyl-sulfoquinovosyldiacylglycerol (2'-18:4(5,9,12,15)/18:2(9Z,12Z)/16:0) 2'-O-all-cis-5,9,12,15-octadecatetraenoyl-sulfoquinovosyldiacylglycerol (2'-18:4(5,9,12,15)/18:2(9Z,12Z)/16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null asqdca1829Z12Z160 cpd30177 MNXM146874 2'-O-all-cis-5,9,12,15-octadecatetraenoyl-sulfoquinovosyldiacylglycerol (2'-18:4(5,9,12,15)/18:3(9Z,12Z,15Z)/16:0) 2'-O-all-cis-5,9,12,15-octadecatetraenoyl-sulfoquinovosyldiacylglycerol (2'-18:4(5,9,12,15)/18:3(9Z,12Z,15Z)/16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null asqdca1839Z12Z15Z160 cpd30178 MNXM146875 2'-O-all-cis-5,9,12-octadecatrienoyl-sulfoquinovosyldiacylglycerol (2'-18:3(5,9,12)/18:1(11Z)/16:0) 2'-O-all-cis-5,9,12-octadecatrienoyl-sulfoquinovosyldiacylglycerol (2'-18:3(5,9,12)/18:1(11Z)/16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null asqdpa18111Z160 cpd30179 MNXM146490 2'-O-all-cis-5,9,12-octadecatrienoyl-sulfoquinovosyldiacylglycerol (2'-18:3(5,9,12)/18:1(9Z)/16:0) 2'-O-all-cis-5,9,12-octadecatrienoyl-sulfoquinovosyldiacylglycerol (2'-18:3(5,9,12)/18:1(9Z)/16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null asqdpa1819Z160 cpd30180 MNXM146491 2'-O-all-cis-5,9,12-octadecatrienoyl-sulfoquinovosyldiacylglycerol (2'-18:3(5,9,12)/18:2(9Z,12Z)/16:0) 2'-O-all-cis-5,9,12-octadecatrienoyl-sulfoquinovosyldiacylglycerol (2'-18:3(5,9,12)/18:2(9Z,12Z)/16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null asqdpa1829Z12Z160 cpd30181 MNXM146876 2'-O-all-cis-5,9,12-octadecatrienoyl-sulfoquinovosyldiacylglycerol (2'-18:3(5,9,12)/18:3(9Z,12Z,15Z)/16:0) 2'-O-all-cis-5,9,12-octadecatrienoyl-sulfoquinovosyldiacylglycerol (2'-18:3(5,9,12)/18:3(9Z,12Z,15Z)/16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null asqdpa1839Z12Z15Z160 cpd30191 MNXM145806 coniferonic acid (18:4(5Z,9Z,12Z,15Z)) coniferonic acid (18:4(5Z,9Z,12Z,15Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null ca cpd30192 MNXM145706 coniferonyl-coa coniferonyl-coa null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cacoa cpd30199 MNXM146537 CDP-1-(9Z)-octadecenoyl,2-hexadecanoyl-sn-glycerol CDP-1-(9Z)-octadecenoyl,2-hexadecanoyl-sn-glycerol null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cdp12dgr18111Z160 cpd30201 MNXM146536 CDP-1-(11Z)-octadecenoyl,2-hexadecanoyl-sn-glycerol CDP-1-(11Z)-octadecenoyl,2-hexadecanoyl-sn-glycerol null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cdp12dgr1819Z160 cpd30225 MNXM66023 Oxidized flavoprotein (cytochrome P-450) Oxidized flavoprotein (cytochrome P-450) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 6806905 4057 C06109 cytP450o cpd30227 MNXM12867 Reduced flavoprotein (cytochrome P-450) Reduced flavoprotein (cytochrome P-450) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 6806932 4058 C06110 cytP450r cpd30234 MNXM146272 Digalactosyldiacylglycerol (1-(9Z)-octadecenoyl,2-hexadecanoyl, 18:1(9Z)/16:0) Digalactosyldiacylglycerol (1-(9Z)-octadecenoyl,2-hexadecanoyl, 18:1(9Z)/16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgdg1819Z160 cpd30235 MNXM146271 Digalactosyldiacylglycerol (1-(9Z)-octadecenoyl,2-(7Z)-hexadecenoyl, 18:1(9Z)/16:1(7Z)) Digalactosyldiacylglycerol (1-(9Z)-octadecenoyl,2-(7Z)-hexadecenoyl, 18:1(9Z)/16:1(7Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgdg1819Z1617Z cpd30236 MNXM146384 Digalactosyldiacylglycerol (1-(9Z)-octadecenoyl,2-(9Z)-hexadecenoyl, 18:1(9Z)/16:1(9Z)) Digalactosyldiacylglycerol (1-(9Z)-octadecenoyl,2-(9Z)-hexadecenoyl, 18:1(9Z)/16:1(9Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgdg1819Z1619Z cpd30237 MNXM146145 Digalactosyldiacylglycerol (1-(9Z)-octadecenoyl,2-(7Z,10Z)-hexadecadienoyl, 18:1(9Z)/16:2(7Z,10Z)) Digalactosyldiacylglycerol (1-(9Z)-octadecenoyl,2-(7Z,10Z)-hexadecadienoyl, 18:1(9Z)/16:2(7Z,10Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgdg1819Z1627Z10Z cpd30238 MNXM146556 Digalactosyldiacylglycerol (1-(9Z)-octadecenoyl,2-(4Z,7Z,10Z)-hexadecatrienoyl, 18:1(9Z)/16:3(4Z,7Z,10Z)) Digalactosyldiacylglycerol (1-(9Z)-octadecenoyl,2-(4Z,7Z,10Z)-hexadecatrienoyl, 18:1(9Z)/16:3(4Z,7Z,10Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgdg1819Z1634Z7Z10Z cpd30239 MNXM146383 Digalactosyldiacylglycerol (1-(9Z)-octadecenoyl,2-(7Z,10Z,13Z)-hexadecatrienoyl, 18:1(9Z)/16:3(7Z,10Z,13Z)) Digalactosyldiacylglycerol (1-(9Z)-octadecenoyl,2-(7Z,10Z,13Z)-hexadecatrienoyl, 18:1(9Z)/16:3(7Z,10Z,13Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgdg1819Z1637Z10Z13Z cpd30240 MNXM146276 Digalactosyldiacylglycerol (1-(9Z,12Z)-octadecadienoyl,2-hexadecanoyl, 18:2(9Z,12Z)/16:0) Digalactosyldiacylglycerol (1-(9Z,12Z)-octadecadienoyl,2-hexadecanoyl, 18:2(9Z,12Z)/16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgdg1829Z12Z160 cpd30241 MNXM146274 Digalactosyldiacylglycerol (1-(9Z,12Z)-octadecadienoyl,2-(7Z)-hexadecenoyl, 18:2(9Z,12Z)/16:1(7Z)) Digalactosyldiacylglycerol (1-(9Z,12Z)-octadecadienoyl,2-(7Z)-hexadecenoyl, 18:2(9Z,12Z)/16:1(7Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgdg1829Z12Z1617Z cpd30242 MNXM146557 Digalactosyldiacylglycerol (1-(9Z,12Z)-octadecadienoyl,2-(9Z)-hexadecenoyl, 18:2(9Z,12Z)/16:1(9Z)) Digalactosyldiacylglycerol (1-(9Z,12Z)-octadecadienoyl,2-(9Z)-hexadecenoyl, 18:2(9Z,12Z)/16:1(9Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgdg1829Z12Z1619Z cpd30243 MNXM145899 Digalactosyldiacylglycerol (1-(9Z,12Z)-octadecadienoyl,2-(7Z,10Z)-hexadecadienoyl, 18:2(9Z,12Z)/16:2(7Z,10Z)) Digalactosyldiacylglycerol (1-(9Z,12Z)-octadecadienoyl,2-(7Z,10Z)-hexadecadienoyl, 18:2(9Z,12Z)/16:2(7Z,10Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgdg1829Z12Z1627Z10Z cpd30244 MNXM146273 Digalactosyldiacylglycerol (1-(9Z,12Z)-octadecadienoyl,2-(4Z,7Z,10Z)-hexadecatrienoyl, 18:2(9Z,12Z)/16:3(4Z,7Z,10Z)) Digalactosyldiacylglycerol (1-(9Z,12Z)-octadecadienoyl,2-(4Z,7Z,10Z)-hexadecatrienoyl, 18:2(9Z,12Z)/16:3(4Z,7Z,10Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgdg1829Z12Z1634Z7Z10Z cpd30245 MNXM146275 Digalactosyldiacylglycerol (1-(9Z,12Z)-octadecadienoyl,2-(7Z,10Z,13Z)-hexadecatrienoyl, 18:2(9Z,12Z)/16:3(7Z,10Z,13Z)) Digalactosyldiacylglycerol (1-(9Z,12Z)-octadecadienoyl,2-(7Z,10Z,13Z)-hexadecatrienoyl, 18:2(9Z,12Z)/16:3(7Z,10Z,13Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgdg1829Z12Z1637Z10Z13Z cpd30246 MNXM146558 Digalactosyldiacylglycerol (1-(9Z,12Z,15Z)-octadecatrienoyl,2-hexadecanoyl, 18:3(9Z,12Z,15Z)/16:0) Digalactosyldiacylglycerol (1-(9Z,12Z,15Z)-octadecatrienoyl,2-hexadecanoyl, 18:3(9Z,12Z,15Z)/16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgdg1839Z12Z15Z160 cpd30247 MNXM146278 Digalactosyldiacylglycerol (1-(9Z,12Z,15Z)-octadecatrienoyl,2-(7Z,10Z)-hexadecadienoyl, 18:3(9Z,12Z,15Z)/16:2(7Z,10Z)) Digalactosyldiacylglycerol (1-(9Z,12Z,15Z)-octadecatrienoyl,2-(7Z,10Z)-hexadecadienoyl, 18:3(9Z,12Z,15Z)/16:2(7Z,10Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgdg1839Z12Z15Z1627Z10Z cpd30248 MNXM146277 Digalactosyldiacylglycerol (1-(9Z,12Z,15Z)-octadecatrienoyl,2-(4Z,7Z,10Z)-hexadecatrienoyl, 18:3(9Z,12Z,15Z)/16:3(4Z,7Z,10Z)) Digalactosyldiacylglycerol (1-(9Z,12Z,15Z)-octadecatrienoyl,2-(4Z,7Z,10Z)-hexadecatrienoyl, 18:3(9Z,12Z,15Z)/16:3(4Z,7Z,10Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgdg1839Z12Z15Z1634Z7Z10Z cpd30249 MNXM146279 Digalactosyldiacylglycerol (1-(9Z,12Z,15Z)-octadecatrienoyl,2-(7Z,10Z,13Z)-hexadecatrienoyl, 18:3(9Z,12Z,15Z)/16:3(7Z,10Z,13Z)) Digalactosyldiacylglycerol (1-(9Z,12Z,15Z)-octadecatrienoyl,2-(7Z,10Z,13Z)-hexadecatrienoyl, 18:3(9Z,12Z,15Z)/16:3(7Z,10Z,13Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgdg1839Z12Z15Z1637Z10Z13Z cpd30250 MNXM146385 Digalactosyldiacylglycerol (1-(9Z,12Z,15Z)-octadecatrienoyl,2-(4Z,7Z,10Z,13Z)-hexadecatetraenoyl, 18:3(9Z,12Z,15Z)/16:4(4Z,7Z,10Z,13Z)) Digalactosyldiacylglycerol (1-(9Z,12Z,15Z)-octadecatrienoyl,2-(4Z,7Z,10Z,13Z)-hexadecatetraenoyl, 18:3(9Z,12Z,15Z)/16:4(4Z,7Z,10Z,13Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgdg1839Z12Z15Z1644Z7Z10Z13Z cpd30251 MNXM148217 diacylglycerolhomoserine (16:0/18:1(11Z)) diacylglycerolhomoserine (16:0/18:1(11Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dghs16018111Z cpd30252 MNXM148218 diacylglycerolhomoserine (16:0/18:1(9Z)) diacylglycerolhomoserine (16:0/18:1(9Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dghs1601819Z cpd30253 MNXM148219 diacylglycerolhomoserine (18:1(11Z)/18:1(11Z)) diacylglycerolhomoserine (18:1(11Z)/18:1(11Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dghs18111Z18111Z cpd30254 MNXM148220 diacylglycerolhomoserine (18:1(11Z)/18:1(9Z)) diacylglycerolhomoserine (18:1(11Z)/18:1(9Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dghs18111Z1819Z cpd30255 MNXM148221 diacylglycerolhomoserine (18:1(9Z)/18:1(11Z)) diacylglycerolhomoserine (18:1(9Z)/18:1(11Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dghs1819Z18111Z cpd30256 MNXM148222 diacylglycerolhomoserine (18:1(9Z)/18:1(9Z)) diacylglycerolhomoserine (18:1(9Z)/18:1(9Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dghs1819Z1819Z cpd30257 MNXM147080 diacylglyceryl-N,N,N-trimethylhomoserine (16:0/18:1(11Z)) diacylglyceryl-N,N,N-trimethylhomoserine (16:0/18:1(11Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgts16018111Z cpd30258 MNXM146545 diacylglyceryl-N,N,N-trimethylhomoserine (16:0/18:1(9Z)) diacylglyceryl-N,N,N-trimethylhomoserine (16:0/18:1(9Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgts1601819Z cpd30259 MNXM146546 diacylglyceryl-N,N,N-trimethylhomoserine (16:0/18:2(9Z,12Z)) diacylglyceryl-N,N,N-trimethylhomoserine (16:0/18:2(9Z,12Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgts1601829Z12Z cpd30260 MNXM146547 diacylglyceryl-N,N,N-trimethylhomoserine (16:0/18:3(5Z,9Z,12Z)) diacylglyceryl-N,N,N-trimethylhomoserine (16:0/18:3(5Z,9Z,12Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgts1601835Z9Z12Z cpd30261 MNXM147081 diacylglyceryl-N,N,N-trimethylhomoserine (16:0/18:4(5Z,9Z,12Z,15Z)) diacylglyceryl-N,N,N-trimethylhomoserine (16:0/18:4(5Z,9Z,12Z,15Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgts1601845Z9Z12Z15Z cpd30262 MNXM147082 diacylglyceryl-N,N,N-trimethylhomoserine (18:1(11Z)/18:1(11Z)) diacylglyceryl-N,N,N-trimethylhomoserine (18:1(11Z)/18:1(11Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgts18111Z18111Z cpd30263 MNXM146548 diacylglyceryl-N,N,N-trimethylhomoserine (18:1(11Z)/18:1(9Z)) diacylglyceryl-N,N,N-trimethylhomoserine (18:1(11Z)/18:1(9Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgts18111Z1819Z cpd30264 MNXM146549 diacylglyceryl-N,N,N-trimethylhomoserine (18:1(11Z)/18:2(9Z,12Z)) diacylglyceryl-N,N,N-trimethylhomoserine (18:1(11Z)/18:2(9Z,12Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgts18111Z1829Z12Z cpd30265 MNXM146550 diacylglyceryl-N,N,N-trimethylhomoserine (18:1(11Z)/18:3(5Z,9Z,12Z)) diacylglyceryl-N,N,N-trimethylhomoserine (18:1(11Z)/18:3(5Z,9Z,12Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgts18111Z1835Z9Z12Z cpd30266 MNXM147083 diacylglyceryl-N,N,N-trimethylhomoserine (18:1(11Z)/18:4(5Z,9Z,12Z,15Z)) diacylglyceryl-N,N,N-trimethylhomoserine (18:1(11Z)/18:4(5Z,9Z,12Z,15Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgts18111Z1845Z9Z12Z15Z cpd30267 MNXM146551 diacylglyceryl-N,N,N-trimethylhomoserine (18:1(9Z)/18:1(11Z)) diacylglyceryl-N,N,N-trimethylhomoserine (18:1(9Z)/18:1(11Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgts1819Z18111Z cpd30268 MNXM146377 diacylglyceryl-N,N,N-trimethylhomoserine (18:1(9Z)/18:1(9Z)) diacylglyceryl-N,N,N-trimethylhomoserine (18:1(9Z)/18:1(9Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgts1819Z1819Z cpd30269 MNXM146378 diacylglyceryl-N,N,N-trimethylhomoserine (18:1(9Z)/18:2(9Z,12Z)) diacylglyceryl-N,N,N-trimethylhomoserine (18:1(9Z)/18:2(9Z,12Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgts1819Z1829Z12Z cpd30270 MNXM146379 diacylglyceryl-N,N,N-trimethylhomoserine (18:1(9Z)/18:3(5Z,9Z,12Z)) diacylglyceryl-N,N,N-trimethylhomoserine (18:1(9Z)/18:3(5Z,9Z,12Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgts1819Z1835Z9Z12Z cpd30271 MNXM146552 diacylglyceryl-N,N,N-trimethylhomoserine (18:1(9Z)/18:4(5Z,9Z,12Z,15Z)) diacylglyceryl-N,N,N-trimethylhomoserine (18:1(9Z)/18:4(5Z,9Z,12Z,15Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgts1819Z1845Z9Z12Z15Z cpd30272 MNXM146553 diacylglyceryl-N,N,N-trimethylhomoserine (18:2(9Z,12Z)/18:1(11Z)) diacylglyceryl-N,N,N-trimethylhomoserine (18:2(9Z,12Z)/18:1(11Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgts1829Z12Z18111Z cpd30273 MNXM146380 diacylglyceryl-N,N,N-trimethylhomoserine (18:2(9Z,12Z)/18:1(9Z)) diacylglyceryl-N,N,N-trimethylhomoserine (18:2(9Z,12Z)/18:1(9Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgts1829Z12Z1819Z cpd30274 MNXM146381 diacylglyceryl-N,N,N-trimethylhomoserine (18:2(9Z,12Z)/18:2(9Z,12Z)) diacylglyceryl-N,N,N-trimethylhomoserine (18:2(9Z,12Z)/18:2(9Z,12Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgts1829Z12Z1829Z12Z cpd30275 MNXM146270 diacylglyceryl-N,N,N-trimethylhomoserine (18:2(9Z,12Z)/18:3(5Z,9Z,12Z)) diacylglyceryl-N,N,N-trimethylhomoserine (18:2(9Z,12Z)/18:3(5Z,9Z,12Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgts1829Z12Z1835Z9Z12Z cpd30276 MNXM146382 diacylglyceryl-N,N,N-trimethylhomoserine (18:2(9Z,12Z)/18:4(5Z,9Z,12Z,15Z)) diacylglyceryl-N,N,N-trimethylhomoserine (18:2(9Z,12Z)/18:4(5Z,9Z,12Z,15Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgts1829Z12Z1845Z9Z12Z15Z cpd30277 MNXM147084 diacylglyceryl-N,N,N-trimethylhomoserine (18:3(9Z,12Z,15Z)/18:1(11Z)) diacylglyceryl-N,N,N-trimethylhomoserine (18:3(9Z,12Z,15Z)/18:1(11Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgts1839Z12Z15Z18111Z cpd30278 MNXM147085 diacylglyceryl-N,N,N-trimethylhomoserine (18:3(9Z,12Z,15Z)/18:1(9Z)) diacylglyceryl-N,N,N-trimethylhomoserine (18:3(9Z,12Z,15Z)/18:1(9Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgts1839Z12Z15Z1819Z cpd30279 MNXM146554 diacylglyceryl-N,N,N-trimethylhomoserine (18:3(9Z,12Z,15Z)/18:3(5Z,9Z,12Z)) diacylglyceryl-N,N,N-trimethylhomoserine (18:3(9Z,12Z,15Z)/18:3(5Z,9Z,12Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgts1839Z12Z15Z1835Z9Z12Z cpd30280 MNXM146555 diacylglyceryl-N,N,N-trimethylhomoserine (18:3(9Z,12Z,15Z)/18:4(5Z,9Z,12Z,15Z)) diacylglyceryl-N,N,N-trimethylhomoserine (18:3(9Z,12Z,15Z)/18:4(5Z,9Z,12Z,15Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null dgts1839Z12Z15Z1845Z9Z12Z15Z cpd30288 MNXM148443 PP-Dol(-a1)GlcNAc PP-Dol(-a1)GlcNAc null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null doldpglcnac cpd30289 MNXM148444 PP-Dol(-a1)GlcNAc(4-b1)GlcNAc PP-Dol(-a1)GlcNAc(4-b1)GlcNAc null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null doldpglcnacglcnac cpd30290 MNXM148445 PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null doldpglcnacglcnacman cpd30291 MNXM148449 PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null doldpglcnacglcnacman_man_manman_manman_manmanman cpd30292 MNXM148450 PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man(3-a1)Glc PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man(3-a1)Glc null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null doldpglcnacglcnacman_man_manman_manman_manmanmanglc cpd30293 MNXM148451 PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man(3-a1)Glc(3-a1)Glc PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man(3-a1)Glc(3-a1)Glc null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null doldpglcnacglcnacman_man_manman_manman_manmanmanglcglc cpd30294 MNXM148452 PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man(3-a1)Glc(3-a1)Glc(2-a1)Glc PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man(3-a1)Glc(3-a1)Glc(2-a1)Glc null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null doldpglcnacglcnacman_man_manman_manman_manmanmanglcglcglc cpd30295 MNXM148453 PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null doldpglcnacglcnacman_man_man_manman_manmanman cpd30296 MNXM148447 PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man(3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man(3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null doldpglcnacglcnacman_manmanman_manmanman cpd30297 MNXM148448 PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man(3-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man(3-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null doldpglcnacglcnacman_manman_manmanman cpd30298 MNXM148454 PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man](3-a1)Man PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man](3-a1)Man null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null doldpglcnacglcnacman_man_man cpd30299 MNXM148455 PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man](3-a1)Man(2-a1)Man PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man](3-a1)Man(2-a1)Man null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null doldpglcnacglcnacman_man_manman cpd30300 MNXM148456 PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null doldpglcnacglcnacman_man_manmanman cpd30301 MNXM148446 PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man(3-a1)Man PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man(3-a1)Man null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null doldpglcnacglcnacmanman cpd30310 MNXM511727 Electron transfer flavoprotein oxidized Electron transfer flavoprotein oxidized null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30311 MNXM511728 Electron transfer flavoprotein reduced Electron transfer flavoprotein reduced null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30321 MNXM1542 beta-D-Fructose beta-D-Fructose C6H12O6 180 ModelSEED 0 1 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@]([C@H]([C@@H]1O)O)(O)CO RFSUNEUAIZKAJO-ARQDHWQXSA-N HMDB00660 28645;10373;22766;42560 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 C02336 fru_B BETA-D-FRUCTOSE cpd30328 MNXM54914 geranylgeranyl-Chlorophyllide a geranylgeranyl-Chlorophyllide a null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null DLGTYWBJNMHIPY-JYVCQAQSSA-M 64668 InChI=1S/C55H67N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,18,20,22,26,28-30,37,41,51H,1,14-17,19,21,23-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/b32-20+,33-22+,34-26+;/t37-,41-,51+;/m0./s1 ggchlda CPD-7005 cpd30329 MNXM148258 geranylgeranyl-Chlorophyllide b geranylgeranyl-Chlorophyllide b null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null ggchldb cpd30347 MNXM527963 linoleic acid (all cis C18:2) n-6 linoleic acid (all cis C18:2) n-6 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30349 MNXM527964 linoleic coenzyme A linoleic coenzyme A null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30350 MNXM491356 alpha-Linolenic acid, C18:3, n-3 alpha-Linolenic acid, C18:3, n-3 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30354 MNXM60363 Loroxanthin Loroxanthin null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null loroxan CPD-14851 cpd30359 MNXM147358 1-monoacylglycerol (16:0) 1-monoacylglycerol (16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null mag160 cpd30360 MNXM147679 1-monoacylglycerol (18:0) 1-monoacylglycerol (18:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null mag180 cpd30361 MNXM147359 1-monoacylglycerol (18:1(11Z)) 1-monoacylglycerol (18:1(11Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null mag18111Z cpd30362 MNXM147360 1-monoacylglycerol (18:1(9Z)) 1-monoacylglycerol (18:1(9Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null mag1819Z cpd30369 MNXM149108 methyl formate methyl formate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null TZIHFWKZFHZASV-UHFFFAOYSA-N 77699 InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3 mfor CPD-18959 cpd30370 MNXM146593 Monogalactosyldiacylglycerol (1-(9Z)-octadecenoyl,2-hexadecanoyl, 18:1(9Z)/16:0) Monogalactosyldiacylglycerol (1-(9Z)-octadecenoyl,2-hexadecanoyl, 18:1(9Z)/16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null mgdg1819Z160 cpd30371 MNXM147156 Monogalactosyldiacylglycerol (1-(9Z)-octadecenoyl,2-(7Z)-hexadecenoyl, 18:1(9Z)/16:1(7Z)) Monogalactosyldiacylglycerol (1-(9Z)-octadecenoyl,2-(7Z)-hexadecenoyl, 18:1(9Z)/16:1(7Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null mgdg1819Z1617Z cpd30372 MNXM147159 Monogalactosyldiacylglycerol (1-(9Z)-octadecenoyl,2-(9Z)-hexadecenoyl, 18:1(9Z)/16:1(9Z)) Monogalactosyldiacylglycerol (1-(9Z)-octadecenoyl,2-(9Z)-hexadecenoyl, 18:1(9Z)/16:1(9Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null mgdg1819Z1619Z cpd30373 MNXM147157 Monogalactosyldiacylglycerol (1-(9Z)-octadecenoyl,2-(7Z,10Z)-hexadecadienoyl, 18:1(9Z)/16:2(7Z,10Z)) Monogalactosyldiacylglycerol (1-(9Z)-octadecenoyl,2-(7Z,10Z)-hexadecadienoyl, 18:1(9Z)/16:2(7Z,10Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null mgdg1819Z1627Z10Z cpd30374 MNXM147158 Monogalactosyldiacylglycerol (1-(9Z)-octadecenoyl,2-(7Z,10Z,13Z)-hexadecatrienoyl, 18:1(9Z)/16:3(7Z,10Z,13Z)) Monogalactosyldiacylglycerol (1-(9Z)-octadecenoyl,2-(7Z,10Z,13Z)-hexadecatrienoyl, 18:1(9Z)/16:3(7Z,10Z,13Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null mgdg1819Z1637Z10Z13Z cpd30375 MNXM148359 Monogalactosyldiacylglycerol (1-(9Z)-octadecenoyl,2-(4Z,7Z,10Z,13Z)-hexadecatetraenoyl, 18:1(9Z)/16:4(4Z,7Z,10Z,13Z)) Monogalactosyldiacylglycerol (1-(9Z)-octadecenoyl,2-(4Z,7Z,10Z,13Z)-hexadecatetraenoyl, 18:1(9Z)/16:4(4Z,7Z,10Z,13Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null mgdg1819Z1644Z7Z10Z13Z cpd30376 MNXM146293 Monogalactosyldiacylglycerol (1-(9Z,12Z)-octadecadienoyl,2-hexadecanoyl, 18:2(9Z,12Z)/16:0) Monogalactosyldiacylglycerol (1-(9Z,12Z)-octadecadienoyl,2-hexadecanoyl, 18:2(9Z,12Z)/16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null mgdg1829Z12Z160 cpd30377 MNXM146292 Monogalactosyldiacylglycerol (1-(9Z,12Z)-octadecadienoyl,2-(7Z)-hexadecenoyl, 18:2(9Z,12Z)/16:1(7Z)) Monogalactosyldiacylglycerol (1-(9Z,12Z)-octadecadienoyl,2-(7Z)-hexadecenoyl, 18:2(9Z,12Z)/16:1(7Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null mgdg1829Z12Z1617Z cpd30378 MNXM146594 Monogalactosyldiacylglycerol (1-(9Z,12Z)-octadecadienoyl,2-(9Z)-hexadecenoyl, 18:2(9Z,12Z)/16:1(9Z)) Monogalactosyldiacylglycerol (1-(9Z,12Z)-octadecadienoyl,2-(9Z)-hexadecenoyl, 18:2(9Z,12Z)/16:1(9Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null mgdg1829Z12Z1619Z cpd30379 MNXM145909 Monogalactosyldiacylglycerol (1-(9Z,12Z)-octadecadienoyl,2-(7Z,10Z)-hexadecadienoyl, 18:2(9Z,12Z)/16:2(7Z,10Z)) Monogalactosyldiacylglycerol (1-(9Z,12Z)-octadecadienoyl,2-(7Z,10Z)-hexadecadienoyl, 18:2(9Z,12Z)/16:2(7Z,10Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null mgdg1829Z12Z1627Z10Z cpd30380 MNXM146290 Monogalactosyldiacylglycerol (1-(9Z,12Z)-octadecadienoyl,2-(4Z,7Z,10Z)-hexadecatrienoyl, 18:2(9Z,12Z)/16:3(4Z,7Z,10Z)) Monogalactosyldiacylglycerol (1-(9Z,12Z)-octadecadienoyl,2-(4Z,7Z,10Z)-hexadecatrienoyl, 18:2(9Z,12Z)/16:3(4Z,7Z,10Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null mgdg1829Z12Z1634Z7Z10Z cpd30381 MNXM146175 Monogalactosyldiacylglycerol (1-(9Z,12Z)-octadecadienoyl,2-(7Z,10Z,13Z)-hexadecatrienoyl, 18:2(9Z,12Z)/16:3(7Z,10Z,13Z)) Monogalactosyldiacylglycerol (1-(9Z,12Z)-octadecadienoyl,2-(7Z,10Z,13Z)-hexadecatrienoyl, 18:2(9Z,12Z)/16:3(7Z,10Z,13Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null mgdg1829Z12Z1637Z10Z13Z cpd30382 MNXM146291 Monogalactosyldiacylglycerol (1-(9Z,12Z)-octadecadienoyl,2-(4Z,7Z,10Z,13Z)-hexadecatetraenoyl, 18:2(9Z,12Z)/16:4(4Z,7Z,10Z,13Z)) Monogalactosyldiacylglycerol (1-(9Z,12Z)-octadecadienoyl,2-(4Z,7Z,10Z,13Z)-hexadecatetraenoyl, 18:2(9Z,12Z)/16:4(4Z,7Z,10Z,13Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null mgdg1829Z12Z1644Z7Z10Z13Z cpd30383 MNXM146595 Monogalactosyldiacylglycerol (1-(9Z,12Z,15Z)-octadecatrienoyl,2-hexadecanoyl, 18:3(9Z,12Z,15Z)/16:0) Monogalactosyldiacylglycerol (1-(9Z,12Z,15Z)-octadecatrienoyl,2-hexadecanoyl, 18:3(9Z,12Z,15Z)/16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null mgdg1839Z12Z15Z160 cpd30384 MNXM146296 Monogalactosyldiacylglycerol (1-(9Z,12Z,15Z)-octadecatrienoyl,2-(7Z,10Z)-hexadecadienoyl, 18:3(9Z,12Z,15Z)/16:2(7Z,10Z)) Monogalactosyldiacylglycerol (1-(9Z,12Z,15Z)-octadecatrienoyl,2-(7Z,10Z)-hexadecadienoyl, 18:3(9Z,12Z,15Z)/16:2(7Z,10Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null mgdg1839Z12Z15Z1627Z10Z cpd30385 MNXM146294 Monogalactosyldiacylglycerol (1-(9Z,12Z,15Z)-octadecatrienoyl,2-(4Z,7Z,10Z)-hexadecatrienoyl, 18:3(9Z,12Z,15Z)/16:3(4Z,7Z,10Z)) Monogalactosyldiacylglycerol (1-(9Z,12Z,15Z)-octadecatrienoyl,2-(4Z,7Z,10Z)-hexadecatrienoyl, 18:3(9Z,12Z,15Z)/16:3(4Z,7Z,10Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null mgdg1839Z12Z15Z1634Z7Z10Z cpd30386 MNXM146297 Monogalactosyldiacylglycerol (1-(9Z,12Z,15Z)-octadecatrienoyl,2-(7Z,10Z,13Z)-hexadecatrienoyl, 18:3(9Z,12Z,15Z)/16:3(7Z,10Z,13Z)) Monogalactosyldiacylglycerol (1-(9Z,12Z,15Z)-octadecatrienoyl,2-(7Z,10Z,13Z)-hexadecatrienoyl, 18:3(9Z,12Z,15Z)/16:3(7Z,10Z,13Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null mgdg1839Z12Z15Z1637Z10Z13Z cpd30387 MNXM146295 Monogalactosyldiacylglycerol (1-(9Z,12Z,15Z)-octadecatrienoyl,2-(4Z,7Z,10Z,13Z)-hexadecatetraenoyl, 18:3(9Z,12Z,15Z)/16:4(4Z,7Z,10Z,13Z)) Monogalactosyldiacylglycerol (1-(9Z,12Z,15Z)-octadecatrienoyl,2-(4Z,7Z,10Z,13Z)-hexadecatetraenoyl, 18:3(9Z,12Z,15Z)/16:4(4Z,7Z,10Z,13Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null mgdg1839Z12Z15Z1644Z7Z10Z13Z cpd30403 MNXM148334 Magnesium protoporphyrin IX monomethyl ester Magnesium protoporphyrin IX monomethyl ester null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null mppp9me cpd30409 MNXM147527 O2 (Dummy metabolite to resolve Type IV path) O2 (Dummy metabolite to resolve Type IV path) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null o2D cpd30412 MNXM145602 octadecenoate (18:1(9Z)) octadecenoate (18:1(9Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null ocdce9a cpd30415 MNXM145583 (11Z)-octadecenoyl-coa (11Z)-octadecenoyl-coa null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HEJOXXLSCAQQGQ-SAIINBSPSA-J HMDB06521 75121;75354 InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,26-28,32-34,38,49-50H,4-8,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b10-9-/t28-,32-,33-,34+,38-/m1/s1 ocdcecoa CPD-18346 cpd30416 MNXM146128 cis-octadec-9-enoyl-[acyl-carrier protein] ((9Z)-n-C18:1) cis-octadec-9-enoyl-[acyl-carrier protein] ((9Z)-n-C18:1) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null octe9ACP cpd30418 MNXM145797 pinolenic acid (18:3(5Z,9Z,12Z)) pinolenic acid (18:3(5Z,9Z,12Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pa cpd30419 MNXM145834 1-hexadecanoyl,2-(11Z)-octadecenoyl-sn-glycerol 3-phosphate 1-hexadecanoyl,2-(11Z)-octadecenoyl-sn-glycerol 3-phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pa16018111Z cpd30422 MNXM145678 1-octadecanoyl,2-(9Z)-octadecenoyl-sn-glycerol 3-phosphate 1-octadecanoyl,2-(9Z)-octadecenoyl-sn-glycerol 3-phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pa1801819Z cpd30424 MNXM148597 1-octadecanoyl,2-(9Z,12Z)-octadecadienoyl-sn-glycerol 3-phosphate 1-octadecanoyl,2-(9Z,12Z)-octadecadienoyl-sn-glycerol 3-phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pa1801829Z12Z cpd30425 MNXM148595 1-octadecanoyl,2-(5Z,9Z,12Z)-octadecatrienoyl-sn-glycerol 3-phosphate 1-octadecanoyl,2-(5Z,9Z,12Z)-octadecatrienoyl-sn-glycerol 3-phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pa1801835Z9Z12Z cpd30426 MNXM148596 1-octadecanoyl,2-(5Z,9Z,12Z,15Z)-octadecatetraenoyl-sn-glycerol 3-phosphate 1-octadecanoyl,2-(5Z,9Z,12Z,15Z)-octadecatetraenoyl-sn-glycerol 3-phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pa1801845Z9Z12Z15Z cpd30427 MNXM145696 1-(11Z)-octadecenoyl,2-hexadecanoyl-sn-glycerol 3-phosphate 1-(11Z)-octadecenoyl,2-hexadecanoyl-sn-glycerol 3-phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pa18111Z160 cpd30429 MNXM145833 1-(11Z)-octadecenoyl,2-(11Z)-octadecenoyl-sn-glycerol 3-phosphate 1-(11Z)-octadecenoyl,2-(11Z)-octadecenoyl-sn-glycerol 3-phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pa18111Z18111Z cpd30430 MNXM145677 1-(11Z)-octadecenoyl,2-(9Z)-octadecenoyl-sn-glycerol 3-phosphate 1-(11Z)-octadecenoyl,2-(9Z)-octadecenoyl-sn-glycerol 3-phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pa18111Z1819Z cpd30432 MNXM148584 1-(11Z)-octadecenoyl,2-(9Z,12Z)-octadecadienoyl-sn-glycerol 3-phosphate 1-(11Z)-octadecenoyl,2-(9Z,12Z)-octadecadienoyl-sn-glycerol 3-phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pa18111Z1829Z12Z cpd30433 MNXM148582 1-(11Z)-octadecenoyl,2-(5Z,9Z,12Z)-octadecatrienoyl-sn-glycerol 3-phosphate 1-(11Z)-octadecenoyl,2-(5Z,9Z,12Z)-octadecatrienoyl-sn-glycerol 3-phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pa18111Z1835Z9Z12Z cpd30434 MNXM148583 1-(11Z)-octadecenoyl,2-(5Z,9Z,12Z,15Z)-octadecatetraenoyl-sn-glycerol 3-phosphate 1-(11Z)-octadecenoyl,2-(5Z,9Z,12Z,15Z)-octadecatetraenoyl-sn-glycerol 3-phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pa18111Z1845Z9Z12Z15Z cpd30435 MNXM145698 1-(9Z)-octadecenoyl,2-hexadecanoyl-sn-glycerol 3-phosphate 1-(9Z)-octadecenoyl,2-hexadecanoyl-sn-glycerol 3-phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pa1819Z160 cpd30437 MNXM147356 1-(9Z)-octadecenoyl,2-(9Z)-hexadecenoyl-sn-glycerol 3-phosphate 1-(9Z)-octadecenoyl,2-(9Z)-hexadecenoyl-sn-glycerol 3-phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pa1819Z1619Z cpd30438 MNXM145697 1-(9Z)-octadecenoyl,2-(11Z)-octadecenoyl-sn-glycerol 3-phosphate 1-(9Z)-octadecenoyl,2-(11Z)-octadecenoyl-sn-glycerol 3-phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pa1819Z18111Z cpd30440 MNXM145676 1,2-di-(9Z)-octadecenoyl-sn-glycerol 3-phosphate 1,2-di-(9Z)-octadecenoyl-sn-glycerol 3-phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pa1819Z1819Z cpd30442 MNXM148589 1-(9Z)-octadecenoyl,2-(9Z,12Z)-octadecadienoyl-sn-glycerol 3-phosphate 1-(9Z)-octadecenoyl,2-(9Z,12Z)-octadecadienoyl-sn-glycerol 3-phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pa1819Z1829Z12Z cpd30443 MNXM148587 1-(9Z)-octadecenoyl,2-(5Z,9Z,12Z)-octadecatrienoyl-sn-glycerol 3-phosphate 1-(9Z)-octadecenoyl,2-(5Z,9Z,12Z)-octadecatrienoyl-sn-glycerol 3-phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pa1819Z1835Z9Z12Z cpd30444 MNXM148588 1-(9Z)-octadecenoyl,2-(5Z,9Z,12Z,15Z)-octadecatetraenoyl-sn-glycerol 3-phosphate 1-(9Z)-octadecenoyl,2-(5Z,9Z,12Z,15Z)-octadecatetraenoyl-sn-glycerol 3-phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pa1819Z1845Z9Z12Z15Z cpd30445 MNXM148590 1-(9Z,12Z)-octadecadienoyl,2-(5Z,9Z,12Z)-octadecatrienoyl-sn-glycerol 3-phosphate 1-(9Z,12Z)-octadecadienoyl,2-(5Z,9Z,12Z)-octadecatrienoyl-sn-glycerol 3-phosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pa1829Z12Z1835Z9Z12Z cpd30446 MNXM145692 pinolenyl-coa pinolenyl-coa null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pacoa cpd30447 MNXM146483 1-Phosphatidyl-D-myo-inositol (1-(11Z)-octadecenoyl,2-hexadecanoyl, 18:1(11Z)/16:0) 1-Phosphatidyl-D-myo-inositol (1-(11Z)-octadecenoyl,2-hexadecanoyl, 18:1(11Z)/16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pail18111Z160 cpd30449 MNXM146484 1-Phosphatidyl-D-myo-inositol (1-(9Z)-octadecenoyl,2-hexadecanoyl, 18:1(9Z)/16:0) 1-Phosphatidyl-D-myo-inositol (1-(9Z)-octadecenoyl,2-hexadecanoyl, 18:1(9Z)/16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pail1819Z160 cpd30457 MNXM146442 phosphatidylethanolamine (18:0/18:1(9Z)) phosphatidylethanolamine (18:0/18:1(9Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pe1801819Z cpd30459 MNXM146443 phosphatidylethanolamine (18:0/18:2(9Z,12Z)) phosphatidylethanolamine (18:0/18:2(9Z,12Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pe1801829Z12Z cpd30461 MNXM145916 phosphatidylethanolamine (18:0/18:3(5Z,9Z,12Z)) phosphatidylethanolamine (18:0/18:3(5Z,9Z,12Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pe1801835Z9Z12Z cpd30463 MNXM146214 phosphatidylethanolamine (18:0/18:4(5Z,9Z,12Z,15Z)) phosphatidylethanolamine (18:0/18:4(5Z,9Z,12Z,15Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pe1801845Z9Z12Z15Z cpd30465 MNXM71649 phosphatidylethanolamine (18:1(11Z)/18:1(9Z)) phosphatidylethanolamine (18:1(11Z)/18:1(9Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB09026;HMDB05343 pe18111Z1819Z cpd30467 MNXM71650 phosphatidylethanolamine (18:1(11Z)/18:2(9Z,12Z)) phosphatidylethanolamine (18:1(11Z)/18:2(9Z,12Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB09027 pe18111Z1829Z12Z cpd30469 MNXM145917 phosphatidylethanolamine (18:1(11Z)/18:3(5Z,9Z,12Z)) phosphatidylethanolamine (18:1(11Z)/18:3(5Z,9Z,12Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pe18111Z1835Z9Z12Z cpd30471 MNXM146215 phosphatidylethanolamine (18:1(11Z)/18:4(5Z,9Z,12Z,15Z)) phosphatidylethanolamine (18:1(11Z)/18:4(5Z,9Z,12Z,15Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pe18111Z1845Z9Z12Z15Z cpd30473 MNXM51076 phosphatidylethanolamine (18:1(9Z)/18:1(9Z)) phosphatidylethanolamine (18:1(9Z)/18:1(9Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MWRBNPKJOOWZPW-NYVOMTAGSA-N HMDB09059;HMDB05347 74986;84839 InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-/t39-/m1/s1 pe1819Z1819Z CPD-8291 cpd30475 MNXM146447 phosphatidylethanolamine (18:1(9Z)/18:2(9Z,12Z)) phosphatidylethanolamine (18:1(9Z)/18:2(9Z,12Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pe1819Z1829Z12Z cpd30477 MNXM145871 phosphatidylethanolamine (18:1(9Z)/18:3(5Z,9Z,12Z)) phosphatidylethanolamine (18:1(9Z)/18:3(5Z,9Z,12Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pe1819Z1835Z9Z12Z cpd30479 MNXM146216 phosphatidylethanolamine (18:1(9Z)/18:4(5Z,9Z,12Z,15Z)) phosphatidylethanolamine (18:1(9Z)/18:4(5Z,9Z,12Z,15Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pe1819Z1845Z9Z12Z15Z cpd30481 MNXM146217 phosphatidylethanolamine (18:2(9Z,12Z)/18:3(5Z,9Z,12Z)) phosphatidylethanolamine (18:2(9Z,12Z)/18:3(5Z,9Z,12Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pe1829Z12Z1835Z9Z12Z cpd30483 MNXM146304 Phosphatidylglycerol (1-(11Z)-octadecenoyl,2-hexadecanoyl, 18:1(11Z)/16:0) Phosphatidylglycerol (1-(11Z)-octadecenoyl,2-hexadecanoyl, 18:1(11Z)/16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pg18111Z160 cpd30486 MNXM147276 Phosphatidylglycerol (1-(11Z)-octadecenoyl,2-(3E)-hexadecenoyl, 18:1(11Z)/16:1(3E)) Phosphatidylglycerol (1-(11Z)-octadecenoyl,2-(3E)-hexadecenoyl, 18:1(11Z)/16:1(3E)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pg18111Z1613E cpd30487 MNXM146218 Phosphatidylglycerol (1-(9Z)-octadecenoyl,2-hexadecanoyl, 18:1(9Z)/16:0) Phosphatidylglycerol (1-(9Z)-octadecenoyl,2-hexadecanoyl, 18:1(9Z)/16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pg1819Z160 cpd30490 MNXM147277 Phosphatidylglycerol (1-(9Z)-octadecenoyl,2-(3E)-hexadecenoyl, 18:1(9Z)/16:1(3E)) Phosphatidylglycerol (1-(9Z)-octadecenoyl,2-(3E)-hexadecenoyl, 18:1(9Z)/16:1(3E)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pg1819Z1613E cpd30491 MNXM146448 Phosphatidylglycerol (1-(9Z,12Z)-octadecadienoyl,2-hexadecanoyl, 18:2(9Z,12Z)/16:0) Phosphatidylglycerol (1-(9Z,12Z)-octadecadienoyl,2-hexadecanoyl, 18:2(9Z,12Z)/16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pg1829Z12Z160 cpd30492 MNXM147278 Phosphatidylglycerol (1-(9Z,12Z)-octadecadienoyl,2-(3E)-hexadecenoyl, 18:2(9Z,12Z)/16:1(3E)) Phosphatidylglycerol (1-(9Z,12Z)-octadecadienoyl,2-(3E)-hexadecenoyl, 18:2(9Z,12Z)/16:1(3E)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pg1829Z12Z1613E cpd30493 MNXM146609 Phosphatidylglycerol (1-(9Z,12Z,15Z)-octadecatrienoyl,2-hexadecanoyl, 18:3(9Z,12Z,15Z)/16:0) Phosphatidylglycerol (1-(9Z,12Z,15Z)-octadecatrienoyl,2-hexadecanoyl, 18:3(9Z,12Z,15Z)/16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pg1839Z12Z15Z160 cpd30494 MNXM147279 Phosphatidylglycerol (1-(9Z,12Z,15Z)-octadecatrienoyl,2-(3E)-hexadecenoyl, 18:3(9Z,12Z,15Z)/16:1(3E)) Phosphatidylglycerol (1-(9Z,12Z,15Z)-octadecatrienoyl,2-(3E)-hexadecenoyl, 18:3(9Z,12Z,15Z)/16:1(3E)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pg1839Z12Z15Z1613E cpd30495 MNXM146610 Phosphatidylglycerophosphate (1-(11Z)-octadecenoyl,2-hexadecanoyl, 18:1(11Z)/16:0) Phosphatidylglycerophosphate (1-(11Z)-octadecenoyl,2-hexadecanoyl, 18:1(11Z)/16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pgp18111Z160 cpd30498 MNXM146611 Phosphatidylglycerophosphate (1-(9Z)-octadecenoyl,2-hexadecanoyl, 18:1(9Z)/16:0) Phosphatidylglycerophosphate (1-(9Z)-octadecenoyl,2-hexadecanoyl, 18:1(9Z)/16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null pgp1819Z160 cpd30502 MNXM145920 photon (281 to 306 nm, UVB) photon (281 to 306 nm, UVB) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null photon298 cpd30503 MNXM145817 photon (406 to 454 nm, indigo/blue) photon (406 to 454 nm, indigo/blue) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null photon437 cpd30504 MNXM145816 photon (378 to 482 nm, violet/blue) photon (378 to 482 nm, violet/blue) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null photon438 cpd30505 MNXM145796 photon (417 to 472 nm, indigo/blue) photon (417 to 472 nm, indigo/blue) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null photon450 cpd30506 MNXM145818 photon (451 to 526 nm, blue/green) photon (451 to 526 nm, blue/green) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null photon490 cpd30507 MNXM145673 photon (608 to 666 nm, orange/red) photon (608 to 666 nm, orange/red) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null photon646 cpd30508 MNXM145690 photon (659 to 684 nm, red) photon (659 to 684 nm, red) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null photon673 cpd30509 MNXM145691 photon (662 to 691 nm, red) photon (662 to 691 nm, red) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null photon680 cpd30510 MNXM145712 photon (380 to 750 nm, visible spectrum) photon (380 to 750 nm, visible spectrum) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null photonVis cpd30517 MNXM588579 oxidized plastoquinone oxidized plastoquinone null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30519 MNXM681088 reduced plastoquinone reduced plastoquinone null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30530 MNXM80735 all-trans-Retinyl acetate all-trans-Retinyl acetate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null QGNJRVVDBSJHIZ-QHLGVNSISA-N 32095;94695 InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9+,18-14+ retac cpd30553 MNXM683356 Sulfoquinovosyldiacylglycerol (dihexadecanoyl, n-C16:0) Sulfoquinovosyldiacylglycerol (dihexadecanoyl, n-C16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30554 MNXM146312 Sulfoquinovosyldiacylglycerol (1-(11Z)-octadecenoyl,2-hexadecanoyl, 18:1(11Z)/16:0) Sulfoquinovosyldiacylglycerol (1-(11Z)-octadecenoyl,2-hexadecanoyl, 18:1(11Z)/16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null sqdg18111Z160 cpd30556 MNXM146234 Sulfoquinovosyldiacylglycerol (1-(9Z)-octadecenoyl,2-hexadecanoyl, 18:1(9Z)/16:0) Sulfoquinovosyldiacylglycerol (1-(9Z)-octadecenoyl,2-hexadecanoyl, 18:1(9Z)/16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null sqdg1819Z160 cpd30558 MNXM146625 Sulfoquinovosyldiacylglycerol (1-(9Z,12Z)-octadecadienoyl,2-hexadecanoyl, 18:2(9Z,12Z)/16:0) Sulfoquinovosyldiacylglycerol (1-(9Z,12Z)-octadecadienoyl,2-hexadecanoyl, 18:2(9Z,12Z)/16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null sqdg1829Z12Z160 cpd30559 MNXM147311 Sulfoquinovosyldiacylglycerol (1-(9Z,12Z,15Z)-octadecatrienoyl,2-hexadecanoyl, 18:3(9Z,12Z,15Z)/16:0) Sulfoquinovosyldiacylglycerol (1-(9Z,12Z,15Z)-octadecatrienoyl,2-hexadecanoyl, 18:3(9Z,12Z,15Z)/16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null sqdg1839Z12Z15Z160 cpd30563 MNXM146314 Triacylglycerol (16:0/18:1(11Z)/16:0) Triacylglycerol (16:0/18:1(11Z)/16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB44081 tag16018111Z160 cpd30564 MNXM146630 Triacylglycerol (16:0/18:1(11Z)/18:0) Triacylglycerol (16:0/18:1(11Z)/18:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB44082 tag16018111Z180 cpd30565 MNXM146238 Triacylglycerol (16:0/18:1(11Z)/18:1(11Z)) Triacylglycerol (16:0/18:1(11Z)/18:1(11Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB44088 tag16018111Z18111Z cpd30566 MNXM145926 Triacylglycerol (16:0/18:1(11Z)/18:1(9Z)) Triacylglycerol (16:0/18:1(11Z)/18:1(9Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB44089 tag16018111Z1819Z cpd30567 MNXM146631 Triacylglycerol (16:0/18:1(11Z)/18:3(5Z,9Z,12Z)) Triacylglycerol (16:0/18:1(11Z)/18:3(5Z,9Z,12Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null tag16018111Z1835Z9Z12Z cpd30568 MNXM146632 Triacylglycerol (16:0/18:1(11Z)/18:4(5Z,9Z,12Z,15Z)) Triacylglycerol (16:0/18:1(11Z)/18:4(5Z,9Z,12Z,15Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null tag16018111Z1845Z9Z12Z15Z cpd30569 MNXM133744 Triacylglycerol (16:0/18:1(9Z)/16:0) Triacylglycerol (16:0/18:1(9Z)/16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null FDCOHGHEADZEGF-QPLCGJKRSA-N HMDB44109 75688 InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3/h25-26,50H,4-24,27-49H2,1-3H3/b26-25- tag1601819Z160 cpd30570 MNXM133746 Triacylglycerol (16:0/18:1(9Z)/18:0) Triacylglycerol (16:0/18:1(9Z)/18:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null QXPXMOHHFYONAC-FEKLXSIDSA-N 77623 InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h26,28,52H,4-25,27,29-51H2,1-3H3/b28-26-/t52-/m1/s1 tag1601819Z180 cpd30571 MNXM146239 Triacylglycerol (16:0/18:1(9Z)/18:1(11Z)) Triacylglycerol (16:0/18:1(9Z)/18:1(11Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB44116 tag1601819Z18111Z cpd30572 MNXM84246 Triacylglycerol (16:0/18:1(9Z)/18:1(9Z)) Triacylglycerol (16:0/18:1(9Z)/18:1(9Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null JFISYPWOVQNHLS-VJYDLUETSA-N HMDB05382 75847;75848 InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25-28,52H,4-24,29-51H2,1-3H3/b27-25-,28-26-/t52-/m1/s1 tag1601819Z1819Z cpd30573 MNXM146634 Triacylglycerol (16:0/18:1(9Z)/18:3(5Z,9Z,12Z)) Triacylglycerol (16:0/18:1(9Z)/18:3(5Z,9Z,12Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null tag1601819Z1835Z9Z12Z cpd30574 MNXM146635 Triacylglycerol (16:0/18:1(9Z)/18:4(5Z,9Z,12Z,15Z)) Triacylglycerol (16:0/18:1(9Z)/18:4(5Z,9Z,12Z,15Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null tag1601819Z1845Z9Z12Z15Z cpd30575 MNXM146316 Triacylglycerol (18:0/18:1(9Z)/16:0) Triacylglycerol (18:0/18:1(9Z)/16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null tag1801819Z160 cpd30576 MNXM146636 Triacylglycerol (18:0/18:1(9Z)/18:0) Triacylglycerol (18:0/18:1(9Z)/18:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB44938 tag1801819Z180 cpd30577 MNXM146240 Triacylglycerol (18:0/18:1(9Z)/18:1(11Z)) Triacylglycerol (18:0/18:1(9Z)/18:1(11Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB44944 tag1801819Z18111Z cpd30578 MNXM162565 Triacylglycerol (18:0/18:1(9Z)/18:1(9Z)) Triacylglycerol (18:0/18:1(9Z)/18:1(9Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null RYNHWWNZNIGDAQ-BMTCQUSZSA-N HMDB05403 89970 InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,27-28,30,54H,4-24,26,29,31-53H2,1-3H3/b28-25-,30-27-/t54-/m0/s1 tag1801819Z1819Z cpd30579 MNXM146637 Triacylglycerol (18:0/18:1(9Z)/18:3(5Z,9Z,12Z)) Triacylglycerol (18:0/18:1(9Z)/18:3(5Z,9Z,12Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null tag1801819Z1835Z9Z12Z cpd30580 MNXM146638 Triacylglycerol (18:0/18:1(9Z)/18:4(5Z,9Z,12Z,15Z)) Triacylglycerol (18:0/18:1(9Z)/18:4(5Z,9Z,12Z,15Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null tag1801819Z1845Z9Z12Z15Z cpd30581 MNXM146317 Triacylglycerol (18:1(11Z)/18:1(11Z)/16:0) Triacylglycerol (18:1(11Z)/18:1(11Z)/16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null tag18111Z18111Z160 cpd30582 MNXM146639 Triacylglycerol (18:1(11Z)/18:1(11Z)/18:0) Triacylglycerol (18:1(11Z)/18:1(11Z)/18:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null tag18111Z18111Z180 cpd30583 MNXM146241 Triacylglycerol (18:1(11Z)/18:1(11Z)/18:1(11Z)) Triacylglycerol (18:1(11Z)/18:1(11Z)/18:1(11Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB49261 tag18111Z18111Z18111Z cpd30584 MNXM135895 Triacylglycerol (18:1(11Z)/18:1(11Z)/18:1(9Z)) Triacylglycerol (18:1(11Z)/18:1(11Z)/18:1(9Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB49262 tag18111Z18111Z1819Z cpd30585 MNXM146640 Triacylglycerol (18:1(11Z)/18:1(11Z)/18:3(5Z,9Z,12Z)) Triacylglycerol (18:1(11Z)/18:1(11Z)/18:3(5Z,9Z,12Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null tag18111Z18111Z1835Z9Z12Z cpd30586 MNXM146641 Triacylglycerol (18:1(11Z)/18:1(11Z)/18:4(5Z,9Z,12Z,15Z)) Triacylglycerol (18:1(11Z)/18:1(11Z)/18:4(5Z,9Z,12Z,15Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null tag18111Z18111Z1845Z9Z12Z15Z cpd30587 MNXM146318 Triacylglycerol (18:1(11Z)/18:1(9Z)/16:0) Triacylglycerol (18:1(11Z)/18:1(9Z)/16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null tag18111Z1819Z160 cpd30588 MNXM146642 Triacylglycerol (18:1(11Z)/18:1(9Z)/18:0) Triacylglycerol (18:1(11Z)/18:1(9Z)/18:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null tag18111Z1819Z180 cpd30589 MNXM135915 Triacylglycerol (18:1(11Z)/18:1(9Z)/18:1(11Z)) Triacylglycerol (18:1(11Z)/18:1(9Z)/18:1(11Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB49282 tag18111Z1819Z18111Z cpd30590 MNXM135916 Triacylglycerol (18:1(11Z)/18:1(9Z)/18:1(9Z)) Triacylglycerol (18:1(11Z)/18:1(9Z)/18:1(9Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB49283 tag18111Z1819Z1819Z cpd30591 MNXM146643 Triacylglycerol (18:1(11Z)/18:1(9Z)/18:3(5Z,9Z,12Z)) Triacylglycerol (18:1(11Z)/18:1(9Z)/18:3(5Z,9Z,12Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null tag18111Z1819Z1835Z9Z12Z cpd30592 MNXM146644 Triacylglycerol (18:1(11Z)/18:1(9Z)/18:4(5Z,9Z,12Z,15Z)) Triacylglycerol (18:1(11Z)/18:1(9Z)/18:4(5Z,9Z,12Z,15Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null tag18111Z1819Z1845Z9Z12Z15Z cpd30593 MNXM146319 Triacylglycerol (18:1(9Z)/18:1(11Z)/16:0) Triacylglycerol (18:1(9Z)/18:1(11Z)/16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null tag1819Z18111Z160 cpd30594 MNXM146645 Triacylglycerol (18:1(9Z)/18:1(11Z)/18:0) Triacylglycerol (18:1(9Z)/18:1(11Z)/18:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null tag1819Z18111Z180 cpd30595 MNXM146243 Triacylglycerol (18:1(9Z)/18:1(11Z)/18:1(11Z)) Triacylglycerol (18:1(9Z)/18:1(11Z)/18:1(11Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null tag1819Z18111Z18111Z cpd30596 MNXM85618 Triacylglycerol (18:1(9Z)/18:1(11Z)/18:1(9Z)) Triacylglycerol (18:1(9Z)/18:1(11Z)/18:1(9Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null VCOQISMTLHMNRY-HGKIKGFLSA-N HMDB10457 88970 InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h21,24-26,28-29,54H,4-20,22-23,27,30-53H2,1-3H3/b24-21-,28-25-,29-26- tag1819Z18111Z1819Z cpd30597 MNXM146646 Triacylglycerol (18:1(9Z)/18:1(11Z)/18:3(5Z,9Z,12Z)) Triacylglycerol (18:1(9Z)/18:1(11Z)/18:3(5Z,9Z,12Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null tag1819Z18111Z1835Z9Z12Z cpd30598 MNXM146647 Triacylglycerol (18:1(9Z)/18:1(11Z)/18:4(5Z,9Z,12Z,15Z)) Triacylglycerol (18:1(9Z)/18:1(11Z)/18:4(5Z,9Z,12Z,15Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null tag1819Z18111Z1845Z9Z12Z15Z cpd30599 MNXM145648 Triacylglycerol (18:1(9Z)/18:1(9Z)/16:0) Triacylglycerol (18:1(9Z)/18:1(9Z)/16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null JFISYPWOVQNHLS-HMOYFKASSA-N 75583 InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25-28,52H,4-24,29-51H2,1-3H3/b27-25-,28-26-/t52-/m0/s1 tag1819Z1819Z160 cpd30600 MNXM85423 Triacylglycerol (18:1(9Z)/18:1(9Z)/18:0) Triacylglycerol (18:1(9Z)/18:1(9Z)/18:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null RYNHWWNZNIGDAQ-WNMJAFDRSA-N 77686 InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,27-28,30,54H,4-24,26,29,31-53H2,1-3H3/b28-25-,30-27-/t54-/m1/s1 tag1819Z1819Z180 cpd30601 MNXM146244 Triacylglycerol (18:1(9Z)/18:1(9Z)/18:1(11Z)) Triacylglycerol (18:1(9Z)/18:1(9Z)/18:1(11Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null tag1819Z1819Z18111Z cpd30602 MNXM145932 Triacylglycerol (18:1(9Z)/18:1(9Z)/18:1(9Z)) Triacylglycerol (18:1(9Z)/18:1(9Z)/18:1(9Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null tag1819Z1819Z1819Z cpd30603 MNXM146649 Triacylglycerol (18:1(9Z)/18:1(9Z)/18:3(5Z,9Z,12Z)) Triacylglycerol (18:1(9Z)/18:1(9Z)/18:3(5Z,9Z,12Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null tag1819Z1819Z1835Z9Z12Z cpd30604 MNXM146650 Triacylglycerol (18:1(9Z)/18:1(9Z)/18:4(5Z,9Z,12Z,15Z)) Triacylglycerol (18:1(9Z)/18:1(9Z)/18:4(5Z,9Z,12Z,15Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null tag1819Z1819Z1845Z9Z12Z15Z cpd30613 MNXM149168 Protein L-tyrosine sulfate Protein L-tyrosine sulfate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null tyr_Lso4 cpd30614 MNXM722405 Ureidoglycine Ureidoglycine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30623 MNXM588479 omega hydroxy dodecanoate (n-C12:0) omega hydroxy dodecanoate (n-C12:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30624 MNXM588480 omega hydroxy hexadecanoate (n-C16:0) omega hydroxy hexadecanoate (n-C16:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30625 MNXM149144 omega hydroxy linoleate (18:2(9Z,12Z)) omega hydroxy linoleate (18:2(9Z,12Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null whlnlc cpd30626 MNXM149145 omega hydroxy octadecenoate (18:1(9Z)) omega hydroxy octadecenoate (18:1(9Z)) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null whodce9a cpd30627 MNXM588481 omega hydroxy tetradecanoate (n-C14:0) omega hydroxy tetradecanoate (n-C14:0) null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30633 MNXM161547 thallium(i) acetate thallium(i) acetate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HQOJMTATBXYHNR-UHFFFAOYSA-M 75192 InChI=1S/C2H4O2.Tl/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1 cpd30634 MNXM507445 D,L-Malic Acid D,L-Malic Acid null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30635 MNXM527764 L-glutathione L-glutathione C10H17N3O6S 307 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30636 MNXM527462 iron (III) citrate iron (III) citrate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30637 MNXM33751 18-Crown-6 18-Crown-6 C12H24O6 264 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null XEZNGIUYQVAUSS-UHFFFAOYSA-N 32397 InChI=1S/C12H24O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h1-12H2 cpd30638 MNXM34724 2-(N-morpholino)ethanesulfonic acid 2-(N-morpholino)ethanesulfonic acid C6H13NO4S 195 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null SXGZJKUKBWWHRA-UHFFFAOYSA-M 39005;39006;39408;39008;39009;44084 InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)/p-1 cpd30639 MNXM161144 Sodium Formate Sodium Formate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HLBBKKJFGFRGMU-UHFFFAOYSA-M 62965 InChI=1S/CH2O2.Na/c2-1-3;/h1H,(H,2,3);/q;+1/p-1 cpd30640 MNXM157663 Magnesium chloride hexahydrate Magnesium chloride hexahydrate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null DHRRIBDTHFBPNG-UHFFFAOYSA-L 86345 InChI=1S/2ClH.Mg.6H2O/h2*1H;;6*1H2/q;;+2;;;;;;/p-2 cpd30641 MNXM468772 2,5-Diphenyl-3-(1-naphthyl)tetrazolium 2,5-Diphenyl-3-(1-naphthyl)tetrazolium C23H18N4 350 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30642 MNXM161535 Tetrazolium violet Tetrazolium violet null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null RONADMZTCCPLEF-UHFFFAOYSA-M 75193 InChI=1S/C23H17N4.ClH/c1-3-11-19(12-4-1)23-24-26(20-14-5-2-6-15-20)27(25-23)22-17-9-13-18-10-7-8-16-21(18)22;/h1-17H;1H/q+1;/p-1 cpd30643 MNXM54016 furaltadone furaltadone C13H16N4O6 324 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null YVQVOQKFMFRVGR-VGOFMYFVSA-N 74803 InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2/b14-7+ cpd30644 MNXM507444 D,L lactate D,L lactate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30645 MNXM680972 Pyridoxine-HCl Pyridoxine-HCl null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30646 MNXM507477 D-Gluconic acid sodium salt D-Gluconic acid sodium salt null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30647 MNXM156874 Iron (II) chloride tetrahydrate Iron (II) chloride tetrahydrate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null WSSMOXHYUFMBLS-UHFFFAOYSA-L 86249 InChI=1S/2ClH.Fe.4H2O/h2*1H;;4*1H2/q;;+2;;;;/p-2 cpd30648 MNXM153097 Calcium Nitrate Calcium Nitrate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null ZCCIPPOKBCJFDN-UHFFFAOYSA-N 64205;88273 InChI=1S/Ca.2NO3/c;2*2-1(3)4/q+2;2*-1 cpd30649 MNXM161112 sodium butyrate sodium butyrate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MFBOGIVSZKQAPD-UHFFFAOYSA-M 64103 InChI=1S/C4H8O2.Na/c1-2-3-4(5)6;/h2-3H2,1H3,(H,5,6);/q;+1/p-1 cpd30650 MNXM680942 Putrescine Dihydrochloride Putrescine Dihydrochloride null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30651 MNXM722301 Tryptone Tryptone null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30652 MNXM681497 Sodium succinate dibasic hexahydrate Sodium succinate dibasic hexahydrate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30653 MNXM157714 Manganese (II) chloride tetrahydrate Manganese (II) chloride tetrahydrate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CNFDGXZLMLFIJV-UHFFFAOYSA-L 86368 InChI=1S/2ClH.Mn.4H2O/h2*1H;;4*1H2/q;;+2;;;;/p-2 CPD-19633 cpd30654 MNXM507490 D-Maltose monohydrate D-Maltose monohydrate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30655 MNXM154930 Copper (II) chloride dihydrate Copper (II) chloride dihydrate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null MPTQRFCYZCXJFQ-UHFFFAOYSA-L 86318 InChI=1S/2ClH.Cu.2H2O/h2*1H;;2*1H2/q;;+2;;/p-2 cpd30656 MNXM499654 Cobalt (III) Ethylenediaminetetraacetic acid Cobalt (III) Ethylenediaminetetraacetic acid null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30657 MNXM47633 copper (II) chloride copper (II) chloride null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null ORTQZVOHEJQUHG-UHFFFAOYSA-L 49553 InChI=1S/2ClH.Cu/h2*1H;/q;;+2/p-2 CPD-16552 cpd30658 MNXM151382 5-fluoroorotic acid 5-fluoroorotic acid C5H3FN2O4 174 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 74498 cpd30659 MNXM37702 4-oxopentanoic acid 4-oxopentanoic acid C5H8O3 116 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null JOOXCMJARBKPKM-UHFFFAOYSA-M HMDB00720 39150;45630;39149;45628 InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)/p-1 CPD-16942 cpd30660 MNXM497001 Carnitine Hydrochloride Carnitine Hydrochloride null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30661 MNXM681481 sodium iodoacetate sodium iodoacetate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30662 MNXM154935 Copper (II) sulfate pentahydrate Copper (II) sulfate pentahydrate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null JZCCFEFSEZPSOG-UHFFFAOYSA-L 31440;121741;370227 InChI=1S/Cu.H2O4S.5H2O/c;1-5(2,3)4;;;;;/h;(H2,1,2,3,4);5*1H2/q+2;;;;;;/p-2 CPD0-2504 cpd30663 MNXM507475 D-Galacturonic acid monohydrate D-Galacturonic acid monohydrate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30664 MNXM161114 Sodium octanoate Sodium octanoate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null BYKRNSHANADUFY-UHFFFAOYSA-M 132100 InChI=1S/C8H16O2.Na/c1-2-3-4-5-6-7-8(9)10;/h2-7H2,1H3,(H,9,10);/q;+1/p-1 cpd30665 MNXM61926 Crystal Violet Crystal Violet C25H31ClN3 408 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null ZXJXZNDDNMQXFV-UHFFFAOYSA-M 41688;3933 InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1 cpd30666 MNXM161182 Sodium molybdate dihydrate Sodium molybdate dihydrate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null FDEIWTXVNPKYDL-UHFFFAOYSA-N 75213 InChI=1S/Mo.2Na.2H2O.4O/h;;;2*1H2;;;;/q;2*+1;;;;;2*-1 cpd30667 MNXM525991 glycerol 2-phosphate disodium salt glycerol 2-phosphate disodium salt null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30668 MNXM680746 Potassium oxalate monohydrate Potassium oxalate monohydrate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30669 MNXM511526 Sodium selenite pentahydrate Sodium selenite pentahydrate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null TUANAMBRHOLYTH-UHFFFAOYSA-L 131361 InChI=1S/2Na.H2O3Se.5H2O/c;;1-4(2)3;;;;;/h;;(H2,1,2,3);5*1H2/q2*+1;;;;;;/p-2 cpd30670 MNXM681483 Sodium L-lactate Sodium L-lactate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30671 MNXM113531 Thioridazine Thioridazine C21H26N2S2 370 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null KLBQZWRITKRQQV-UHFFFAOYSA-O HMDB14817 9566 InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/p+1 cpd30672 MNXM507512 D-Trehalose dihydrate D-Trehalose dihydrate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30673 MNXM161111 sodium bromide sodium bromide null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null JHJLBTNAGRQEKS-UHFFFAOYSA-M 63004 InChI=1S/BrH.Na/h1H;/q;+1/p-1 cpd30674 MNXM161107 Sodium azide Sodium azide null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null PXIPVTKHYLBLMZ-UHFFFAOYSA-N 278547 InChI=1S/N3.Na/c1-3-2;/q-1;+1 cpd30675 MNXM157038 L-Cysteine hydrochloride monohydrate L-Cysteine hydrochloride monohydrate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null QIJRTFXNRTXDIP-JIZZDEOASA-N 91248 InChI=1S/C3H7NO2S.ClH.H2O/c4-2(1-7)3(5)6;;/h2,7H,1,4H2,(H,5,6);1H;1H2/t2-;;/m0../s1 cpd30676 MNXM161104 sodium arsenate sodium arsenate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CDBAKLRDFBGJOX-UHFFFAOYSA-K 84070 InChI=1S/AsH3O4.3Na/c2-1(3,4)5;;;/h(H3,2,3,4,5);;;/q;3*+1/p-3 cpd30677 MNXM507478 D-Glucosamine Hydrochloride D-Glucosamine Hydrochloride null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30678 MNXM171847 (3,4-dichlorophenyl)methyl carbamimidothioate hydrochloride (3,4-dichlorophenyl)methyl carbamimidothioate hydrochloride C8H9Cl3N2S 270 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30679 MNXM150797 3,5-Dinitrobenzoic acid 3,5-Dinitrobenzoic acid C7H4N2O6 212 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null VYWYYJYRVSBHJQ-UHFFFAOYSA-M 73914 InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)/p-1 CPD-19229 cpd30680 MNXM161568 Thiamine-HCl Thiamine-HCl null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null DPJRMOMPQZCRJU-UHFFFAOYSA-M 49105 InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1 cpd30681 MNXM157717 Manganese (II) sulfate monohydrate Manganese (II) sulfate monohydrate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null ISPYRSDWRDQNSW-UHFFFAOYSA-L 86364 InChI=1S/Mn.H2O4S.H2O/c;1-5(2,3)4;/h;(H2,1,2,3,4);1H2/q+2;;/p-2 cpd30682 MNXM78218 Propidium Propidium C27H33N4 413 ModelSEED 2 1 0 null 0 10000000 10000000 null null null null ZDWVWKDAWBGPDN-UHFFFAOYSA-O 51246;45031;51242 InChI=1S/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/p+1 cpd30683 MNXM527787 L-Malic acid disodium salt monohydrate L-Malic acid disodium salt monohydrate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30684 MNXM496937 Calcium DL-pantothenate Calcium DL-pantothenate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30685 MNXM483448 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid C9H17NO5 219 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30686 MNXM491073 Adenine hydrochloride hydrate Adenine hydrochloride hydrate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30687 MNXM161186 Sodium nitrite Sodium nitrite null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null LPXPTNMVRIOKMN-UHFFFAOYSA-M 78870 InChI=1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1 cpd30688 MNXM34317 2,2'-(1,4-Piperazinediyl)diethanesulfonic acid 2,2'-(1,4-Piperazinediyl)diethanesulfonic acid C8H18N2O6S2 302 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null IHPYMWDTONKSCO-UHFFFAOYSA-M 39034;44933;39012;44931 InChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)/p-1 cpd30689 MNXM507514 D-xylo-Hex-5-ulosonic acid potassium salt D-xylo-Hex-5-ulosonic acid potassium salt null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30690 MNXM161121 sodium cholate sodium cholate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null NRHMKIHPTBHXPF-TUJRSCDTSA-M 26711 InChI=1S/C24H40O5.Na/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29);/q;+1/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-;/m1./s1 cpd30691 MNXM152231 Ammonium Nitrate Ammonium Nitrate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null DVARTQFDIMZBAA-UHFFFAOYSA-O 63038 InChI=1S/NO3.H3N/c2-1(3)4;/h;1H3/q-1;/p+1 cpd30692 MNXM160404 Potassium alum dodecahydrate Potassium alum dodecahydrate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null GNHOJBNSNUXZQA-UHFFFAOYSA-J 86465;31192 InChI=1S/Al.K.2H2O4S.12H2O/c;;2*1-5(2,3)4;;;;;;;;;;;;/h;;2*(H2,1,2,3,4);12*1H2/q+3;+1;;;;;;;;;;;;;;/p-4 cpd30693 MNXM483466 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propane-1-sulfonic acid 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propane-1-sulfonic acid C7H17NO6S 243 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30694 MNXM527757 L-Glutamic acid monopotassium salt monohydrate L-Glutamic acid monopotassium salt monohydrate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30695 MNXM487103 4-hydroxyphenylpropionic acid 4-hydroxyphenylpropionic acid C9H10O3 166 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30696 MNXM681478 Sodium hypochloride Sodium hypochloride null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30697 MNXM159658 phleomycin phleomycin C51H75N17O21S2 1325 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 75044 cpd30698 MNXM497009 Casamino acids Casamino acids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30700 MNXM490921 a-Ketoglutaric acid disodium salt hydrate a-Ketoglutaric acid disodium salt hydrate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30701 MNXM722983 Glycylaspartic acid Glycylaspartic acid C6H10N2O5 190 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null SCCPDJAQCXWPTF-VKHMYHEASA-M HMDB28837 73804 InChI=1S/C6H10N2O5/c7-2-4(9)8-3(6(12)13)1-5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)/p-1/t3-/m0/s1 gly_asp__L CPD-13406 cpd30702 MNXM681459 Sodium D-lactate Sodium D-lactate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30703 MNXM722667 Yeast extract Yeast extract null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30704 MNXM47517 colistin colistin C52H98N16O13 1154 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HMDB14941 37943;34651;472593;560465;566816;596826;597111;600596;659853 cpd30705 MNXM167848 Glycyl-D-aspartic Acid Glycyl-D-aspartic Acid C6H10N2O5 190 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null SCCPDJAQCXWPTF-GSVOUGTGSA-M 73893 InChI=1S/C6H10N2O5/c7-2-4(9)8-3(6(12)13)1-5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)/p-1/t3-/m1/s1 cpd30706 MNXM497061 cecropin b cecropin b C176H302N52O41S 3830 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30707 MNXM160535 propidium iodide propidium iodide null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null XJMOSONTPMZWPB-UHFFFAOYSA-M 51240 InChI=1S/C27H33N4.2HI/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20;;/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3;2*1H/q+1;;/p-1 cpd30708 MNXM681500 sodium thiosulfate sodium thiosulfate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null AKHNMLFCWUSKQB-UHFFFAOYSA-L 132112 InChI=1S/2Na.H2O3S2/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2 cpd30709 MNXM680659 PIPES sesquisodium salt PIPES sesquisodium salt null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30710 MNXM161202 Sodium propionate Sodium propionate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null JXKPEJDQGNYQSM-UHFFFAOYSA-M 132106 InChI=1S/C3H6O2.Na/c1-2-3(4)5;/h2H2,1H3,(H,4,5);/q;+1/p-1 cpd30711 MNXM507479 D-Glucose 6-phosphate sodium salt D-Glucose 6-phosphate sodium salt null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30712 MNXM155501 L-tyrosine disodium salt L-tyrosine disodium salt null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null ASIYFCYUCMQNGK-JZGIKJSDSA-L 53696 InChI=1S/C9H11NO3.2Na/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;;/h1-4,8,11H,5,10H2,(H,12,13);;/q;2*+1/p-2/t8-;;/m0../s1 cpd30713 MNXM531642 Magnesium sulfate hepahydrate Magnesium sulfate hepahydrate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30714 MNXM161217 sodium sulfite sodium sulfite null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null GEHJYWRUCIMESM-UHFFFAOYSA-L 86477 InChI=1S/2Na.H2O3S/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2 cpd30715 MNXM491763 Benzethonium Benzethonium C27H42NO2 412 ModelSEED 1 1 0 null 0 10000000 10000000 null null null null cpd30716 MNXM507501 D-Raffinose pentahydrate D-Raffinose pentahydrate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30717 MNXM154889 Cobalt chloride hexahydrate Cobalt chloride hexahydrate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null GFHNAMRJFCEERV-UHFFFAOYSA-L 53503 InChI=1S/2ClH.Co.6H2O/h2*1H;;6*1H2/q;;+2;;;;;;/p-2 cpd30718 MNXM496982 Carbonyl cyanide 4-(trifluoromethoxy)phenylhydrazone Carbonyl cyanide 4-(trifluoromethoxy)phenylhydrazone C10H5F3N4O 254 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30719 MNXM588959 pentasodium tripolyphosphate pentasodium tripolyphosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30720 MNXM158719 Nickel (II) chloride hexahydrate Nickel (II) chloride hexahydrate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null LAIZPRYFQUWUBN-UHFFFAOYSA-L 53542 InChI=1S/2ClH.Ni.6H2O/h2*1H;;6*1H2/q;;+2;;;;;;/p-2 cpd30721 MNXM471546 2-(4-Iodophenyl)-3-(4-nitrophenyl)-5-phenyl-2H-tetrazolium 2-(4-Iodophenyl)-3-(4-nitrophenyl)-5-phenyl-2H-tetrazolium C23H18N4 350 ModelSEED 1 1 0 null 0 10000000 10000000 null null null null cpd30722 MNXM681463 Sodium DL-lactate Sodium DL-lactate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30723 MNXM681499 sodium thiophosphate sodium thiophosphate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30724 MNXM531715 mecillinam mecillinam C15H23N3O3S 325 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30725 MNXM681467 Sodium fumarate dibasic Sodium fumarate dibasic null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30726 MNXM153069 Calcium chloride dihydrate Calcium chloride dihydrate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null LLSDKQJKOVVTOJ-UHFFFAOYSA-L 86158 InChI=1S/Ca.2ClH.2H2O/h;2*1H;2*1H2/q+2;;;;/p-2 CPD0-2507 cpd30727 MNXM527812 L-Rhamnose monohydrate L-Rhamnose monohydrate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30730 MNXM488299 5-ethylphenazine 5-ethylphenazine C14H14N2 210 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null InChI=1S/C13H11N2.C2H6O4S/c1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15;1-2-6-7(3,4)5/h2-9H,1H3;2H2,1H3,(H,3,4,5)/q+1;/CRV:15+1;7.6 CPD-12472 cpd30740 MNXM87024 Thioether Thioether R2S 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null *S* 16385;13694;26960;9340 cpd30741 MNXM162261 3-Phospho-DL-glycerate 3-Phospho-DL-glycerate C3H4O7P 186 ModelSEED -3 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH](COP(=O)([O-])[O-])O OSJPPGNTCRNQQC-UHFFFAOYSA-K HMDB00807 132960;17050;11882;1659;24345;40016;57998;88352;88005 InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3 C00597 cpd30742 MNXM35153 2-Hydroxybutanedioic acid 2-Hydroxybutanedioic acid C4H4O5 134 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C[CH](C(=O)[O-])O BJEPYKJPYRNKOW-UHFFFAOYSA-L HMDB00744 15595;14556;25114;25115;6650 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2 C00711 cpd30743 MNXM53 DL-Serine DL-Serine C3H7NO3 105 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]([NH3+])CO MTCFGRXMJLQNBG-REOHCLBHSA-N HMDB00187;HMDB00589;HMDB62263 200736;352002;379732;8932979 17115;13167;21387;45440;45451;45590;45597;45677;6301;17822;15081;26648;9116;32836;32837;32845;32846;33384;35243 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 C00065;C00716 ser__L SER;Serines cpd30744 MNXM890 3,4-Dihydroxycinnamic acid 3,4-Dihydroxycinnamic acid C9H7O4 180 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]C(=O)/C=C/c1ccc(c(c1)O)O QAIPRVGONGVQAS-DUXPYHPUSA-M HMDB03501;HMDB06494 16433;11691;11692;12870;1379;19877;41964;36281;57770 InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1/b4-2+ C01197;C01481 34dhcinm CPD-676 cpd30745 MNXM76 DL-Tyrosine DL-Tyrosine C9H11NO3 181 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+][CH](C(=O)[O-])Cc1ccc(cc1)O OUYCCCASQSFEME-QMMMGPOBSA-N HMDB00158;HMDB00647 29506;352030;379710;5668567 17895;13181;21411;46070;46161;6313;18186;15277;27176;9800;32760;32761;32762;32784;32785;32786;58315 InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 C00082;C01536 tyr__L TYR cpd30746 MNXM61 2-Amino-4-(methylthio)butyric acid 2-Amino-4-(methylthio)butyric acid C5H11NO2S 149 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [O-]C(=O)[CH]([NH3+])CCSC FFEARJCKVFRZRR-BYPYZUCNSA-N HMDB00696;HMDB33951 1130765;174390;379705 16643;13141;21360;43990;6271;16811;14590;25229;6829;32631;32632;32644;32646;57844;64558 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 C00073;C01733 met__L MET cpd30747 MNXM153272 Cephalexin monohydrate Cephalexin monohydrate C16H19N3O5S 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null [NH3+][C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C.O AVGYWQBCYZHHPN-CYJZLJNKSA-N 3535 InChI=1S/C16H17N3O4S.H2O/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);1H2/t10-,11-,15-;/m1./s1 C08099 cpd30748 MNXM146464 (5Z,9E,14Z)-(11S,12S)-11,12-Epoxy-8-hydroxyeicosa-5,9,14-trienoic acid (5Z,9E,14Z)-(11S,12S)-11,12-Epoxy-8-hydroxyeicosa-5,9,14-trienoic acid C20H31O4 336 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C[C@@H]1O[C@H]1/C=C/[CH](C/C=C\CCCC(=O)[O-])O SGTUOBURCVMACZ-MEVKQHDMSA-M 75233;75692 InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/p-1/b9-7-,10-6-,16-15+/t17-,18+,19+/m1/s1 CPD-11568 cpd30749 MNXM5376 (5Z,9E,14Z)-(11R,12S)-8,11,12-Trihydroxyeicosa-5,9,14-trienoic acid (5Z,9E,14Z)-(11R,12S)-8,11,12-Trihydroxyeicosa-5,9,14-trienoic acid C20H33O5 354 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CCCCC/C=C\C[C@@H]([C@@H](/C=C/[CH](C/C=C\CCCC(=O)[O-])O)O)O WPLPEZUSILBTGP-LTNYKQEOSA-M HMDB01977;HMDB60107 2142713 15630;10922;18598;253;36203;35031;9739;57448;78100 InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19?/m1/s1 C04843;C14809 C04843 CPD-2046 cpd30750 MNXM4100 p-Hydroquinone p-Hydroquinone C6H2O2R4 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null C1([R4])(C(\[R4])=C(C(/[R2])=C([R1])/C(/O)=1)/O) C15603 Reduced-Quinones cpd30751 MNXM6059 2',7-Dihydroxy-4',5'-methylenedioxyisoflavone 2',7-Dihydroxy-4',5'-methylenedioxyisoflavone C16H9O6 298 ModelSEED -1 1 0 null 0 10000000 10000000 null null null [O-]c1ccc2c(c1)occ(c2=O)c1cc2OCOc2cc1O WMDDXGLVVGBJSO-UHFFFAOYSA-M 80393 InChI=1S/C16H10O6/c17-8-1-2-9-13(3-8)20-6-11(16(9)19)10-4-14-15(5-12(10)18)22-7-21-14/h1-6,17-18H,7H2/p-1 C16226 CPD-3629 cpd30752 MNXM588167 Nordephrine Nordephrine C9H14NO3 183 ModelSEED 1 1 0 null 0 10000000 10000000 null null null O[CH](c1ccc(c(c1)O)O)[CH]([NH3+])C GEFQWZLICWMTKF-UHFFFAOYSA-O HMDB02832 81386 InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/p+1 C17925 cpd30753 MNXM44369 Bis(2-chloro-1-methylethyl)ether Bis(2-chloro-1-methylethyl)ether C6H12Cl2O 170 ModelSEED 0 1 0 null 0 10000000 10000000 null null null ClC[CH](O[CH](CCl)C)C QCFYJCYNJLBDRT-UHFFFAOYSA-N 82409 InChI=1S/C6H12Cl2O/c1-5(3-7)9-6(2)4-8/h5-6H,3-4H2,1-2H3 C19350 cpd30754 MNXM725158 3-Methoxy-5-methyl-4-oxo-2,5-hexadienoic acid 3-Methoxy-5-methyl-4-oxo-2,5-hexadienoic acid C8H9O4 170 ModelSEED -1 1 0 null 0 10000000 10000000 null null null CO/C(=C/C(=O)[O-])/C(=O)C(=C)C VOUGEZYPVGAPBB-UHFFFAOYSA-M 53395;91702 InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)/p-1 C16804;C19495 cpd30755 MNXM41341 alpha-L-arabinopyranose alpha-L-arabinopyranose C5H10O5 150 ModelSEED 0 1 0 null 0 10000000 10000000 null null null O[C@H]1CO[C@H]([C@@H]([C@H]1O)O)O SRBFZHDQGSBBOR-QMKXCQHVSA-N 46987;10420;40820 InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m0/s1 C02604 ARABINOSE cpd30756 MNXM722730 (3E)-2-oxohex-3-enedioate (3E)-2-oxohex-3-enedioate C6H4O5 158 ModelSEED -2 1 0 null 0 10000000 10000000 null null null [O-]C(=O)C/C=C/C(=O)C(=O)[O-] QTHJXLFFFTVYJC-OWOJBTEDSA-L 64031;64908;64927;64928 InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1+ CPD-8742 cpd30757 MNXM521822 gamma-glutamyl cysteine peptide gamma-glutamyl cysteine peptide C11H17N2O5S 290 ModelSEED -1 1 0 null 0 10000000 10000000 null null null C/C=C/SC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] MUFSTXJBHAEIBT-GORDUTHDSA-M HMDB38553 InChI=1S/C11H18N2O5S/c1-2-5-19-6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,5,7-8H,3-4,6,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/p-1/b5-2+ cpd30758 MNXM511765 ent-abieta-8(14),12-diene ent-abieta-8(14),12-diene C20H32 272 ModelSEED 0 1 0 null 0 10000000 10000000 null null null CC(C1=CC[C@@H]2C(=C1)CC[C@H]1[C@@]2(C)CCCC1(C)C)C ASPVQUYRFYUDSC-GGPKGHCWSA-N InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,13-14,17-18H,6,8-12H2,1-5H3/t17-,18-,20+/m1/s1 cpd30759 MNXM88428 UDP-6-deoxygalactose UDP-6-deoxygalactose C15H22N2O16P2 550 ModelSEED -2 1 0 null 0 10000000 10000000 null null null O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O)O)[O-])[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O DRDCJEIZVLVWNC-ABVWGUQPSA-L InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-2/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1 CPD0-1898 cpd30760 MNXM3568 Cu(I) Cu(I) Cu 63 ModelSEED 1 1 0 null 0 10000000 10000000 null null null [Cu+] VMQMZMRVKUZKQL-UHFFFAOYSA-N 49552;23379;49551 InChI=1S/Cu/q+1 cu CU+ cpd30761 MNXM811 OPP OPP C40H66O7P2 722 ModelSEED -2 1 0 null 0 10000000 10000000 null null null C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(OP(=O)(O)[O-])[O-])/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C IKKLDISSULFFQO-DJMILUHSSA-K HMDB01094 16275;10194;12781;22346;44585;53045;57711 InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/p-3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+ C04146 octdp OCTAPRENYL-DIPHOSPHATE cpd30762 MNXM102299 a-dgal-HEX-1:5 a-dgal-HEX-1:5 null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null A-DGAL-HEX-1:5 cpd30763 MNXM97902 Aliphatic-L-Amino-Acids Aliphatic-L-Amino-Acids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Aliphatic-L-Amino-Acids cpd30764 MNXM30177 (+)-vernolate (+)-vernolate C18H31O3 295.441 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CCPPLLJZDQAOHD-GJGKEFFFSA-M 27706;27282;9964 InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/p-1/b11-8-/t16-,17+/m1/s1 CPD-14396 cpd30765 MNXM484253 3-hydroxy-eicosatrienoyl-CoA 3-hydroxy-eicosatrienoyl-CoA C41H64N7O18P3S 1067.974 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30766 MNXM97402 3-oxo-eicosatrienoyl-CoA 3-oxo-eicosatrienoyl-CoA C41H62N7O18P3S 1065.958 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null DFYFQQXXTCLFNG-UBQHHBPXSA-J 74054;74114 InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,27-28,30,34-36,40,52-53H,4,7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b6-5-,9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 CPD-14422 cpd30767 MNXM4422 7,8-Dihydroxy-2H-1-benzopyran-2-one 7,8-Dihydroxy-2H-1-benzopyran-2-one C9H6O4 178.144 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null ATEFPOUAMCWAQS-UHFFFAOYSA-N 17313;12246;20770;2252 InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H C03093 CPD-14427 cpd30768 MNXM97661 3-O-beta-D-glucosyl-daphnetin 3-O-beta-D-glucosyl-daphnetin C15H16O9 340.286 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-14434 cpd30769 MNXM30985 (4S)-4-hydroxy-2,3,4,5-tetrahydro-(2S)-dipicolinate (4S)-4-hydroxy-2,3,4,5-tetrahydro-(2S)-dipicolinate C7H7NO5 185.136 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null DVTPRYHENFBCII-IMJSIDKUSA-L 67139;67205 InChI=1S/C7H9NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h3-4,9H,1-2H2,(H,10,11)(H,12,13)/p-2/t3-,4-/m0/s1 C20258 CPD-14443 cpd30770 MNXM89795 UDP-D-galactopyranose UDP-D-galactopyranose C15H22N2O17P2 564.289 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null HSCJRCZFDFQWRP-ABVWGUQPSA-L HMDB00302;HMDB62573 29452;735682 18307;13487;13495;22100;42751;9811;58439;66914;67119 InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-2/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1 C00052 udpgal CPD-14553 cpd30771 MNXM97084 9-cis-beta-carotene 9-cis-beta-carotene C40H56 536.882 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null OENHQHLEOONYIE-BVZAMQQESA-N 67188 InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21-,34-22+ C20484 CPD-14646 cpd30772 MNXM97083 9-cis-10'-apo-beta-carotenal 9-cis-10'-apo-beta-carotenal C27H36O 376.581 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null PJEHRCCPERVGEC-OLTPUEGQSA-N 67192 InChI=1S/C27H36O/c1-22(12-7-8-13-23(2)16-11-21-28)14-9-15-24(3)18-19-26-25(4)17-10-20-27(26,5)6/h7-9,11-16,18-19,21H,10,17,20H2,1-6H3/b8-7+,14-9+,16-11+,19-18+,22-12+,23-13+,24-15- C20692 CPD-14647 cpd30773 MNXM97144 carlactone carlactone C19H26O3 302.413 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null OTIYLZVFQIMLQH-FRGMPSNRSA-N 67190 InChI=1S/C19H26O3/c1-13(12-21-17-11-15(3)18(20)22-17)8-9-16-14(2)7-6-10-19(16,4)5/h8-9,11-12,17H,6-7,10H2,1-5H3/b9-8+,13-12- C20693 CPD-14649 cpd30774 MNXM97155 (2E,4E,6E)-7-hydroxy-4-methylhepta-2,4,6-trienal (2E,4E,6E)-7-hydroxy-4-methylhepta-2,4,6-trienal C8H10O2 138.166 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null TYQZWSFEJJSSQR-YUHMVAQCSA-N 67191 InChI=1S/C8H10O2/c1-8(4-2-6-9)5-3-7-10/h2-7,9H,1H3/b5-3+,6-2+,8-4+ C20694 CPD-14650 cpd30775 MNXM97458 carlactone carboxylate carlactone carboxylate C19H23O5 331.388 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-14651 cpd30776 MNXM10301 (+)-5-deoxystrigol (+)-5-deoxystrigol C19H22O5 330.38 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null QXTUQXRFEBHUBA-DYLOANJQSA-N 81466 InChI=1S/C19H22O5/c1-10-7-14(23-17(10)20)22-9-13-12-8-11-5-4-6-19(2,3)15(11)16(12)24-18(13)21/h7,9,12,14,16H,4-6,8H2,1-3H3/b13-9+/t12-,14-,16+/m1/s1 C18037 CPD-14652 cpd30777 MNXM90173 (22R)-OH-cholesterol (22R)-OH-cholesterol C27H46O2 402.659 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null RZPAXNJLEKLXNO-GFKLAVDKSA-N HMDB04035 193019 67237 InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25+,26-,27+/m0/s1 C05502 CPD-14702 cpd30778 MNXM97408 4-hydroxy-2-nonenal-glutathione conjugate 4-hydroxy-2-nonenal-glutathione conjugate C19H32N3O8S 462.537 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-14704 cpd30779 MNXM97407 4-hydroxy-2-nonenal-[Cys-Gly] conjugate 4-hydroxy-2-nonenal-[Cys-Gly] conjugate C14H26N2O5S 334.43 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-14705 cpd30780 MNXM97282 4-hydroxy-2-nonenal-[L-Cys] conjugate 4-hydroxy-2-nonenal-[L-Cys] conjugate C12H23NO4S 277.378 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-14706 cpd30781 MNXM97360 (3R)-3-(2,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,7-diol (3R)-3-(2,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,7-diol C15H14O5 274.273 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-14740 cpd30782 MNXM97361 (3R)-3-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-1-benzopyran-4,7-diol (3R)-3-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-1-benzopyran-4,7-diol C16H14O6 302.283 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CPD-14741 cpd30783 MNXM2966 ajmaline ajmaline C20H26N2O2 326.438 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null CJDRUOGAGYHKKD-HEFSZTOGSA-O HMDB15495 28462;22275;2525;40717;58567 InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/p+1/t10-,11-,14-,15-,16?,17-,18+,19+,20+/m0/s1 C06542 CPD-14751 cpd30784 MNXM39843 Chlorophyllides Chlorophyllides null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 38206;13975;23160;3634 C02139 Chlorophyllides cpd30785 MNXM39842 Chlorophylls Chlorophylls null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null 28966;13973;23161;3630;3635 C01793 Chlorophylls cpd30786 MNXM97697 Medium-Chain-234-Saturated-acyl-CoAs Medium-Chain-234-Saturated-acyl-CoAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Medium-Chain-234-Saturated-acyl-CoAs cpd30787 MNXM97908 N-Acylated-Aliphatic-Amino-Acids N-Acylated-Aliphatic-Amino-Acids null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null N-Acylated-Aliphatic-Amino-Acids cpd30788 MNXM681221 Rubisco-lysine Rubisco-lysine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30789 MNXM97683 Rubisco-trimethylated-lysine Rubisco-trimethylated-lysine null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C06404 Rubisco-trimethylated-lysine cpd30790 MNXM97706 Short-Chain-234-Saturated-acyl-CoAs Short-Chain-234-Saturated-acyl-CoAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Short-Chain-234-Saturated-acyl-CoAs cpd30791 MNXM97707 Short-Chain-Trans-23-Dehydroacyl-CoA Short-Chain-Trans-23-Dehydroacyl-CoA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null C20676 Short-Chain-Trans-23-Dehydroacyl-CoA cpd30792 MNXM168304 medium-Chain-Trans-23-Dehydroacyl-CoA medium-Chain-Trans-23-Dehydroacyl-CoA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null medium-Chain-Trans-23-Dehydroacyl-CoA cpd30793 MNXM525808 GAVI-110-tRNA GAVI-110-tRNA null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null cpd30794 MNXM260 L-kynurenine L-kynurenine C10H12N2O3 208.216 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null YGPSJZOEDVAXAB-QMMMGPOBSA-N HMDB00684;HMDB00183 29970;893607 16946;13129;21346;43628;6258;57959;67010 InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 C00328 Lkynr CPD-14736 cpd30795 MNXM97435 Guanine34-in-tRNAs Guanine34-in-tRNAs null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null Guanine34-in-tRNAs cpd30796 MNXM161124 Trisodium citrate dihydrate Trisodium citrate dihydrate null 10000000 ModelSEED 0 1 0 null 0 10000000 10000000 null null null null NLJMYIDDQXHKNR-UHFFFAOYSA-K 32142 InChI=1S/C6H8O7.3Na.2H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;2*1H2/q;3*+1;;/p-3 C13249 cpd30797 5drp 5-deoxy-D-ribulose 1-phosphate C5H9O7P 212 ModelSEED -2 0 0 null 0 0 0 null null null C[C@@H](O)[C@@H](O)C(=O)COP([O-])(=O)[O-] AVEHMJVDRGMBHD-NQXXGFSBSA-L 144504 InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h3,5-6,8H,2H2,1H3,(H2,9,10,11)/p-2/t3-,5-/m1/s1 CPD-23219 cpd31000 MNXM517 photon Photon Z 0 ModelSEED 0 1 0 null 0 0 0 null null null null 30212;10581;14383 photon Light cpd31356 MNXM13761 DHPS (S)-2,3-Dihydroxypropane-1-sulfonate C3H7O5S 155.15 new ModelSEED -1 0 0 null 0 -198.43 0.81 1:1:15.63;1:6:13.77;1:9:-1.34 1:1:-2.96;1:6:-3.44 null null Name: 2,3-Dihydroxypropane-1-sulfonate; 2-3-dihydroxypropane-1-sulfonate; 3-Sulfopropanediol|KEGG: C20797|MetaCyc: 2-3-dihydroxypropane-1-sulfonate C(S(=O)(=O)[O-])C(O)CO YPFUJZAAZJXMIP-UHFFFAOYSA-M 77138 InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/p-1/t3-/m0/s1 C20797 CPD-12693 cpd31357 MNXM145743 3-sulfolactaldehyde 2-Hydroxy-3-oxopropane-1-sulfonate C3H5O5S 153.9936 new ModelSEED -1 0 0 null 0 -188.95 0.79 1:6:12.97;1:9:-1.51 1:1:-7.61;1:6:-3.82 null null Name: 2-Hydroxy-3-oxopropane-1-sulfonate; 3-Sulfolactaldehyde; CPD-18717|KEGG: C20798|MetaCyc: CPD-18717 C(=O)C(O)CS(=O)(=O)[O-] GVEIZEMJOBQMCQ-UHFFFAOYSA-M 77135 InChI=1S/C3H6O5S/c4-1-3(5)2-9(6,7)8/h1,3,5H,2H2,(H,6,7,8)/p-1 C20798 CPD-18717 cpd31402 MNXM1100382 indole-3-acryloyl-CoA 3-(indol-3-yl)acryloyl-CoA C32H39N8O17P3S 932.13887 new ModelSEED -4 0 0 null 0 10000000 10000000 null null null CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/c1c[nH]c2ccccc12 LQFMEOXXQRDBPP-BTOWARJYSA-J 143009 InChI=1S/C32H43N8O17P3S/c1-32(2,27(44)30(45)35-10-9-22(41)34-11-12-61-23(42)8-7-18-13-36-20-6-4-3-5-19(18)20)15-54-60(51,52)57-59(49,50)53-14-21-26(56-58(46,47)48)25(43)31(55-21)40-17-39-24-28(33)37-16-38-29(24)40/h3-8,13,16-17,21,25-27,31,36,43-44H,9-12,14-15H2,1-2H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,37,38)(H2,46,47,48)/p-4/b8-7+/t21-,25-,26-,27+,31-/m1/s1 CPD-21497 cpd31424 MNXM147814 Beta-RAH-P 4-(beta-D-ribofuranosyl)hydroxybenzene 5'-phosphate C11H13O8P 304.19 ModelSEED -2 0 0 null 0 10000000 10000000 null null null C(OP([O-])(=O)[O-])[C@@H]2([C@@H](O)[C@@H](O)[C@H](C1(\C=C/C(/O)=C\C=1))O2) PXLPZQRJCCAXJV-DBIOUOCHSA-L 82767 InChI=1S/C11H15O8P/c12-7-3-1-6(2-4-7)11-10(14)9(13)8(19-11)5-18-20(15,16)17/h1-4,8-14H,5H2,(H2,15,16,17)/p-2/t8-,9-,10-,11+/m1/s1 C21107 CPD-16964 cpd31434 5a54hb6ri56dhu 5-amino-5-(4-hydroxybenzyl)-6-(D-ribitylimino)-5,6-dihydrouracil C16H22N4O7 382.372 ModelSEED 0 0 0 null 0 10000000 10000000 null null null C(/N=C2(C(N)(CC1(\C=C/C(/O)=C\C=1))C(=O)NC(=O)N2))[C@H](O)[C@H](O)[C@H](O)CO XETIGMNRSOUDLK-USDBNLMRSA-N 85936 InChI=1S/C16H22N4O7/c17-16(5-8-1-3-9(22)4-2-8)13(19-15(27)20-14(16)26)18-6-10(23)12(25)11(24)7-21/h1-4,10-12,21-25H,5-7,17H2,(H2,18,19,20,26,27)/t10-,11+,12-,16?/m0/s1 C21971 CPD-20724 cpd31445 Coalpha-[alpha-(5-hydroxybenzimidazolyl)]-Cobeta-adenosylcobamide 5'-phosphate Coalpha-[alpha-(5-hydroxybenzimidazolyl)]-Cobeta-adenosylcobamide 5'-phosphate C70H95N18O21P2Co 1645.5 MetaCyc -2 0 0 null 0 10000000 10000000 null null null C[C@H]2(OP([O-])(=O)O[C@H]1([C@@H](O)[C@H](O[C@H](COP([O-])(=O)[O-])1)N%14(C%15(/C=C\C(\O)=C/C(/[N+](/[Co-3]578([N+]%10(/[C@]3(C)([C@@](C)(CC(N)=O)[C@H](CCC(=O)N)C(\C(/C)=C9([C@@](CC(=O)N)([C@H](CCC(N)=O)C(\C=C6(C(C)(C)[C@H](CCC(N)=O)C(\C(/C)=C4([C@](CCC(NC2)=O)([C@@H](CC(N)=O)[C@H]3N45)C))=[N+]6\7))=[N+]89)C))=%10)))(C[C@@H]%11([C@H]([C@@H](O)[C@@H](O%11)N%12(\C=N/C%13(\C/%12=N/C=N\C(/N)=%13)))O)))=C\%14)=%15)))) PAQVRHOJPMQAHE-KHWGXDHISA-J InChI=1S/C60H87N13O18P2.C10H12N5O3.Co/c1-28(90-93(86,87)91-51-39(26-88-92(83,84)85)89-55(50(51)82)73-27-68-37-20-31(74)10-14-38(37)73)25-67-47(81)18-19-57(6)35(21-44(64)78)54-60(9)59(8,24-46(66)80)34(13-17-43(63)77)49(72-60)30(3)53-58(7,23-45(65)79)32(11-15-41(61)75)36(69-53)22-40-56(4,5)33(12-16-42(62)76)48(70-40)29(2)52(57)71-54;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h10,14,20,22,27-28,32-35,39,50-51,54-55,82H,11-13,15-19,21,23-26H2,1-9H3,(H18,61,62,63,64,65,66,67,69,70,71,72,74,75,76,77,78,79,80,81,83,84,85,86,87);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-4/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;4-,6-,7-,10-;/m11./s1 CPD-20855 cpd32012 12-alpha-hydroxy-3 oxochol-4-enoate 12-alpha-hydroxy-3 oxochol-4-enoate C24H35O4 387.538 Primary Database -1 0 0 null 0 -101.76 6.82 1:5:18.52;1:28:4.65 1:25:-4.82;1:26:-0.37 null null Name: 12-alpha-hydroxy-3 oxochol-4-enoate; 3-dehydro-delta4-deoxycholate; 3-dehydro-deoxychol-4-enoate|MetaCyc: CPD-20995 C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C GC|EQ cpd32319 Fe-coproporphyrin III Fe-coproporphyrin III C36H32FeN4O8 704.518 Primary Database -4 0 0 null 0 10000000 10000000 null null Name: Fe-coproporphyrin III; coproheme III|MetaCyc: CPD-17070 CC1=C(CCC(=O)[O-])C2=[N+]3C1=Cc1c(CCC(=O)[O-])c(C)c4n1[Fe-2]31n3c(c(C)c(CCC(=O)[O-])c3=CC3=[N+]1C(=C4)C(C)=C3CCC(=O)[O-])=C2 cpd32565 MNXM147895 [1-(2-amino-7-methyl-4-oxo-7,8-dihydro-3H-pteridin-6-yl)]ethyl-4-(beta-D-ribofuranosyl)aminobenzene 5'-phosphate [1-(2-amino-7-methyl-4-oxo-7,8-dihydro-3H-pteridin-6-yl)]ethyl-4-(beta-D-ribofuranosyl)aminobenzene 5'-phosphate C20H25N6O8P 508.4 ModelSEED -2 0 0 null 0 10000000 10000000 null null null C[C@@H](NC2(\C=C/C(/[C@@H]1(O[C@H](COP([O-])(=O)[O-])[C@@H](O)[C@@H](O)1))=C\C=2))C3([C@H](C)NC4(/N=C(N)\NC(=O)C(/N=3)=4)) GZLAEKVQDKNSMK-XSFFFJKMSA-L InChI=1S/C20H27N6O8P/c1-8(13-9(2)23-18-14(24-13)19(29)26-20(21)25-18)22-11-5-3-10(4-6-11)17-16(28)15(27)12(34-17)7-33-35(30,31)32/h3-6,8-9,12,15-17,22,27-28H,7H2,1-2H3,(H2,30,31,32)(H4,21,23,25,26,29)/p-2/t8-,9+,12-,15-,16-,17+/m1/s1 CPD-16955 cpd32588 3-oxochenodeoxycholoyl-CoA 3-oxochenodeoxycholoyl-CoA C45H68N7O19P3S 1136.049 ModelSEED -4 0 0 null 0 -818.67 8.03 1:57:12.61;1:60:0.92;1:62:5.94;1:63:0.83;1:65:3.27 1:49:4.89;1:50:-7.46;1:51:-1.06;1:57:-3.87 null null Name: 3-oxochenodeoxycholoyl-CoA; 7alpha-hydroxy-3-oxochol-24-oyl-CoA|MetaCyc: CPD-18819 C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3O GC|EQ cpd32711 MNXM147816 Beta-RFSA-P 4-(beta-D-ribofuranosyl)-N-succinylaminobenzene 5'-phosphate C15H16NO11P 417.26 ModelSEED -4 0 0 null 0 10000000 10000000 null null null C(OP([O-])(=O)[O-])[C@@H]2([C@@H](O)[C@@H](O)[C@H](C1(\C=C/C(/N[C@@H](CC([O-])=O)C([O-])=O)=C\C=1))O2) IIRISSIMTRYIBP-HNTFPEDGSA-J CPD-16965 cpd32891 MNXM145746 6-deoxy-6-sulfofructose 1-phosphate 6-deoxy-6-sulfo-D-fructose 1-phosphate C6H10O11PS 321.172 new ModelSEED -3 0 0 null 0 -513.92 1.47 1:7:14.20;1:8:12.77;1:9:10.30;1:10:1.16;1:12:6.19;1:13:-1.24 1:7:-3.67;1:8:-4.03;1:9:-4.88;1:17:-4.42 null null Name: 6-deoxy-6-sulfo-D-fructose 1-phosphate; 6-deoxy-6-sulfofructose 1-phosphate; 6-deoxy-6-sulphofructose 1-phosphate|MetaCyc: CPD-16502 C(S(=O)(=O)[O-])[C@H]1(OC(O)(COP([O-])(=O)[O-])[C@@H](O)[C@H](O)1) IZVMCURFIBVEOJ-VRPWFDPXSA-K 77134 InChI=1S/C6H13O11PS/c7-4-3(1-19(13,14)15)17-6(9,5(4)8)2-16-18(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H,13,14,15)/p-3/t3-,4-,5+,6?/m1/s1 C20831 CPD-16502 cpd32967 7alpha-hydroxy-3-oxochol-4-en-24-oyl-CoA 7alpha-hydroxy-3-oxochol-4-en-24-oyl-CoA C45H66N7O19P3S 1134.033 Primary Database -4 0 0 null 0 -800.84 7.98 1:57:12.61;1:60:0.92;1:62:5.94;1:63:0.83;1:65:3.27 1:49:4.89;1:50:-7.46;1:51:-1.06;1:57:-3.87 null null Name: 7alpha-hydroxy-3-oxochol-4-en-24-oyl-CoA|MetaCyc: CPD-18820 C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O GC|EQ cpd32995 MNXM147894 [1-(2-amino-7-methyl-4-oxo-7,8-dihydro-3H-pteridin-6-yl)]ethyl diphosphate [1-(2-amino-7-methyl-4-oxo-7,8-dihydro-3H-pteridin-6-yl)]ethyl diphosphate C9H12N5O8P2 380.17 ModelSEED -3 0 0 null 0 10000000 10000000 null null null C[C@H]1(C(/[C@@H](C)OP(=O)([O-])OP(=O)([O-])[O-])=N\C2(/C(=O)NC(/N)=N/C(\N1)=2)) PJDXUYNCNWFPCZ-IUYQGCFVSA-K InChI=1S/C9H15N5O8P2/c1-3-5(4(2)21-24(19,20)22-23(16,17)18)12-6-7(11-3)13-9(10)14-8(6)15/h3-4H,1-2H3,(H,19,20)(H2,16,17,18)(H4,10,11,13,14,15)/p-3/t3-,4+/m0/s1 CPD-16954 cpd33518 MNXM145717 (R)-mevalonate 3-phosphate (R)-mevalonate 3-phosphate C6H10O7P 225.12 ModelSEED -3 0 0 null 0 10000000 10000000 null null null C[C@@](OP(=O)([O-])[O-])(CCO)CC(=O)[O-] VWCNCYQNEAUWMQ-ZCFIWIBFSA-K 82773 InChI=1S/C6H13O7P/c1-6(2-3-7,4-5(8)9)13-14(10,11)12/h7H,2-4H2,1H3,(H,8,9)(H2,10,11,12)/p-3/t6-/m1/s1 C20847 CPD-16873 cpd33626 Coalpha-[alpha-(5-hydroxybenzimidazolyl)]-Cobeta-adenosylcobamide adenosyl factor III C70H96N18O18PCo 1567.5 MetaCyc 0 0 0 null 0 10000000 10000000 null null null C[C@H]2(OP([O-])(=O)O[C@H]1([C@@H](O)[C@H](O[C@H](CO)1)N%14(C%15(/C=C\C(\O)=C/C(/[N+](/[Co-3]578([N+]%10(/[C@]3(C)([C@@](C)(CC(N)=O)[C@H](CCC(=O)N)C(\C(/C)=C9([C@@](CC(=O)N)([C@H](CCC(N)=O)C(\C=C6(C(C)(C)[C@H](CCC(N)=O)C(\C(/C)=C4([C@](CCC(NC2)=O)([C@@H](CC(N)=O)[C@H]3N45)C))=[N+]6\7))=[N+]89)C))=%10)))(C[C@@H]%11([C@H]([C@@H](O)[C@@H](O%11)N%12(\C=N/C%13(\C/%12=N/C=N\C(/N)=%13)))O)))=C\%14)=%15)))) JPJSTPJZOJKNFM-KHWGXDHISA-L InChI=1S/C60H86N13O15P.C10H12N5O3.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;4-,6-,7-,10-;/m11./s1 CPD-20849 cpd34089 MNXM1100727 indole-3-lactoyl-CoA (R)-3-(indol-3-yl)lactoyl-CoA C32H41N8O18P3S 950.14943 new ModelSEED -4 0 0 null 0 10000000 10000000 null null null CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)Cc1c[nH]c2ccccc12 MPWARWLZAPSVRG-MCIGHZANSA-J 143008 InChI=1S/C32H45N8O18P3S/c1-32(2,26(44)29(45)35-8-7-22(42)34-9-10-62-31(46)20(41)11-17-12-36-19-6-4-3-5-18(17)19)14-55-61(52,53)58-60(50,51)54-13-21-25(57-59(47,48)49)24(43)30(56-21)40-16-39-23-27(33)37-15-38-28(23)40/h3-6,12,15-16,20-21,24-26,30,36,41,43-44H,7-11,13-14H2,1-2H3,(H,34,42)(H,35,45)(H,50,51)(H,52,53)(H2,33,37,38)(H2,47,48,49)/p-4/t20-,21-,24-,25-,26+,30-/m1/s1 CPD-21496 cpd34659 isoDCA isodeoxycholate C24H39O4 391.57 Primary Database -1 0 0 null 0 -126.15 7.14 1:25:18.30;1:28:4.65 1:25:-1.40;1:26:-0.35 null null Name: 3beta,12alpha-dihydroxy-5beta-cholan-24-oate; 3beta,12alpha-dihydroxy-5beta-cholanate; isodeoxycholate; isodeoxycholic acid|MetaCyc: CPD-18796 C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C KXGVEGMKQFWNSR-OFYXWCICSA-M 87733 InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1 C17661 CPD-18796 cpd34727 MNXM746929 (R)-3-(4-hydroxyphenyl)lactoyl-CoA (R)-3-(4-hydroxyphenyl)lactoyl-CoA C30H40N7O19P3S 927.663 Primary Database -4 0 0 null 0 -824.86 3.68 1:38:9.50;1:45:0.92;1:47:5.94;1:48:0.83;1:50:3.27 1:34:4.89;1:35:-7.46;1:36:-1.06;1:38:-5.96 null null Name: (R)-3-(4-hydroxyphenyl)lactoyl-CoA|MetaCyc: CPD-21498 CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)Cc1ccc(O)cc1 GIITZIBVBMYMGJ-NHZRKUKBSA-J 143007 InChI=1S/C30H44N7O19P3S/c1-30(2,24(42)27(43)33-8-7-20(40)32-9-10-60-29(44)18(39)11-16-3-5-17(38)6-4-16)13-53-59(50,51)56-58(48,49)52-12-19-23(55-57(45,46)47)22(41)28(54-19)37-15-36-21-25(31)34-14-35-26(21)37/h3-6,14-15,18-19,22-24,28,38-39,41-42H,7-13H2,1-2H3,(H,32,40)(H,33,43)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4/t18-,19-,22-,23-,24+,28-/m1/s1 CPD-21498 cpd34820 3-oxo-delta4,6-7-deoxy-chenodeoxycholoyl-CoA 3-oxo-delta4,6-7-deoxy-chenodeoxycholoyl-CoA C45H64N7O18P3S 1116.018 Primary Database -4 0 0 null 0 -755.26 7.99 1:56:12.61;1:59:0.92;1:61:5.94;1:62:0.83;1:64:3.27 1:49:4.89;1:50:-7.46;1:51:-1.06;1:56:-3.87 null null Name: 3-oxo-delta4,6-7-deoxy-chenodeoxycholoyl-CoA; 3-oxochol-4,6-dien-24-oyl-CoA|MetaCyc: CPD-18821 C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C GC|EQ cpd34981 2-amino-6-[1-hydroxyethyl]-7-methyl-7,8-dihydropterin 2-amino-6-[1-hydroxyethyl]-7-methyl-7,8-dihydropterin C9H13N5O2 223.23 ModelSEED 0 0 0 null 0 10000000 10000000 null null null C[C@H]1(C(/[C@@H](C)O)=N\C2(/C(=O)NC(/N)=N/C(\N1)=2)) GHRBCDHNYSUFRN-IUYQGCFVSA-N InChI=1S/C9H13N5O2/c1-3-5(4(2)15)12-6-7(11-3)13-9(10)14-8(6)16/h3-4,15H,1-2H3,(H4,10,11,13,14,16)/t3-,4+/m0/s1 CPD-16953 cpd35501 MNXM145745 6-deoxy-6-sulfofructose 6-deoxy-6-sulfo-D-fructose C6H11O8S 243.208 new ModelSEED -1 0 0 null 0 -301.42 1.5 1:7:14.69;1:8:14.02;1:9:12.76;1:10:10.29;1:13:-1.30 1:7:-3.45;1:8:-3.67;1:9:-4.03;1:10:-4.86;1:14:-4.42 null null Name: 6-deoxy-6-sulfo-D-fructose; 6-deoxy-6-sulfofructose; 6-deoxy-6-sulphofructose|MetaCyc: CPD-16501 C(S([O-])(=O)=O)[C@H]1(OC(O)(CO)[C@@H](O)[C@H](O)1) QTQNAYQDKCBJTC-VRPWFDPXSA-M 77133 InChI=1S/C6H12O8S/c7-2-6(10)5(9)4(8)3(14-6)1-15(11,12)13/h3-5,7-10H,1-2H2,(H,11,12,13)/p-1/t3-,4-,5+,6?/m1/s1 C20830 CPD-16501 cpd35525 MNXM165453 1-(6-sulfo-alpha-D-quinovosyl)glycerol 1-(6-sulfo-alpha-D-quinovosyl)glycerol C9H17O10S 317.287 new ModelSEED -1 0 0 null 0 -356.91 1.78 1:10:15.63;1:11:13.75;1:12:13.12;1:13:14.72;1:14:12.20;1:17:-1.19 1:10:-2.97;1:11:-3.37;1:12:-3.64;1:13:-3.68;1:14:-3.95;1:18:-4.35 null null Name: 1-(6-sulfo-alpha-D-quinovosyl)glycerol|MetaCyc: CPD-19111 C(O)[C@H](O)CO[C@H]1(O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@@H](O)1) JTXHNMDHGMNPEG-HZSQWRGQSA-M InChI=1S/C9H18O10S/c10-1-4(11)2-18-9-8(14)7(13)6(12)5(19-9)3-20(15,16)17/h4-14H,1-3H2,(H,15,16,17)/p-1/t4-,5+,6+,7-,8+,9-/m0/s1 CPD-19111 cpd35610 7dhcdca 3alpha-hydroxy-7-oxo-5beta-cholan-24-oate C24H37O4 389.554 new ModelSEED -1 0 0 null 0 -119.59 7.13 1:25:18.36;1:28:4.56 1:25:-1.33;1:26:-7.43 null null Name: 3alpha-hydroxy-7-oxo-5beta-cholan-24-oate; 7-ketolithocholate; 7-oxo-3alpha-hydroxy-5beta-cholan-24-oate; 7-oxolithocholate|MetaCyc: CPD-17275 C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C GC|EQ InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1 cpd35799 12alpha-hydroxy-3-oxo-5beta-cholan-24-oate 12alpha-hydroxy-3-oxo-5beta-cholan-24-oate C24H37O4 389.554 Primary Database -1 0 0 null 0 -119.59 7.13 1:28:4.65 1:25:-7.35;1:26:-0.40 null null Name: 12alpha-hydroxy-3-oxo-5beta-cholan-24-oate; 3-dehydrodeoxycholate|MetaCyc: CPD-18798 C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C GC|EQ cpd90001 2fl 2-fucosyllactose C18H32O15 488.439 pubchem 0 0 0 null 0 10000000 10000000 null null null CC1C(C(C(C(O1)OC2C(C(C(OC2OC(C(CO)O)C(C(C=O)O)O)CO)O)O)O)O)O SNFSYLYCDAVZGP-ZTFPOLCTSA-N cpd90002 L-2,4-diketo-3-deoxyfuconate L-2,4-diketo-3-deoxyfuconate C6H7O5 10000000 gapseq.added -1 1 0 null 0 10000000 10000000 null null null null cpd90003 MNXM1003 starch (n=27, 3xalpha1-6, 23xalpha1-4) starch (n=27, 3xalpha1-6, 23xalpha1-4) C162H272O136 4395.819 gapseq.added 0 0 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](OC[C@H]4O[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](OC[C@H]9O[C@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]%11[C@H](O)[C@@H](O)[C@@H](O[C@H]%12[C@H](O)[C@@H](O)[C@@H](O[C@H]%13[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]%13CO)O[C@@H]%12CO)O[C@@H]%11CO)O[C@@H]%10CO)[C@H](O)[C@@H](O)[C@@H]9O[C@H]9O[C@H](CO)[C@@H](O[C@H]%10O[C@H](CO)[C@@H](O[C@H]%11O[C@H](CO)[C@@H](O[C@H]%12O[C@H](CO)[C@@H](O[C@H]%13O[C@H](CO[C@H]%14O[C@H](CO)[C@@H](O[C@H]%15O[C@H](CO)[C@@H](O[C@H]%16O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%16O)[C@H](O)[C@H]%15O)[C@H](O)[C@H]%14O)[C@@H](O[C@H]%14O[C@H](CO)[C@@H](O[C@H]%15O[C@H](CO)[C@@H](O[C@H]%16O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%16O)[C@H](O)[C@H]%15O)[C@H](O)[C@H]%14O)[C@H](O)[C@H]%13O)[C@H](O)[C@H]%12O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)[C@H](O)[C@@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O QZVGDKBSRWMVTK-PPFAGOBNSA-N 17462;14687;7748;28017;26750;26751;9251 InChI=1S/C162H272O136/c163-1-28-55(187)59(191)87(219)140(250-28)277-117-36(9-171)258-145(95(227)67(117)199)281-114-33(6-168)254-137(91(223)64(114)196)246-25-52-133(296-157-107(239)80(212)127(46(19-181)270-157)290-148-97(229)69(201)119(38(11-173)260-148)279-142-89(221)61(193)57(189)30(3-165)252-142)83(215)110(242)160(273-52)294-131-50(23-185)268-155(105(237)78(131)210)288-125-44(17-179)264-151(101(233)74(125)206)285-122-41(14-176)262-147(99(231)72(122)204)283-116-35(8-170)256-139(93(225)66(116)198)248-27-54-135(85(217)112(244)162(275-54)293-130-49(22-184)267-154(104(236)77(130)209)287-124-43(16-178)263-150(100(232)73(124)205)284-121-40(13-175)257-144(94(226)71(121)203)276-113-32(5-167)249-136(245)86(218)63(113)195)298-159-109(241)82(214)129(48(21-183)272-159)292-153-103(235)76(208)123(42(15-177)266-153)286-152-102(234)75(207)126(45(18-180)265-152)289-156-106(238)79(211)132(51(24-186)269-156)295-161-111(243)84(216)134(297-158-108(240)81(213)128(47(20-182)271-158)291-149-98(230)70(202)120(39(12-174)261-149)280-143-90(222)62(194)58(190)31(4-166)253-143)53(274-161)26-247-138-92(224)65(197)115(34(7-169)255-138)282-146-96(228)68(200)118(37(10-172)259-146)278-141-88(220)60(192)56(188)29(2-164)251-141/h28-245H,1-27H2/t28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59+,60+,61+,62+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136+,137+,138+,139+,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-/m1/s1 C03018;C00369;C00721 starch CPD-8556;Starch cpd90004 MNXM1003 starch (n=19, 3xalpha1-6, 15xalpha1-4) starch (n=19, 3xalpha1-6, 15xalpha1-4) C114H192O96 3098.692 gapseq.added 0 0 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](OC[C@H]7O[C@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]%11[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]%11CO)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)[C@H](O)[C@@H](O)[C@@H]7O[C@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O[C@H]9O[C@H](CO)[C@@H](O[C@H]%10O[C@H](CO)[C@@H](O[C@H]%11O[C@H](CO[C@H]%12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%12O)[C@@H](O[C@H]%12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%12O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O CZXISCMMGVOTNX-VSHPVVSGSA-N 17462;14687;7748;28017;26750;26751;9251 InChI=1S/C114H192O96/c115-1-20-39(131)43(135)63(155)97(178-20)174-17-36-93(208-100-65(157)45(137)41(133)22(3-117)180-100)59(151)78(170)112(193-36)205-90-33(14-128)189-108(74(166)55(90)147)202-87-30(11-125)186-105(71(163)52(87)144)199-84-27(8-122)184-103(69(161)50(84)142)197-82-25(6-120)182-99(67(159)48(82)140)176-19-38-95(61(153)80(172)114(195-38)207-92-35(16-130)191-110(76(168)57(92)149)201-86-29(10-124)185-104(70(162)51(86)143)198-83-26(7-121)183-102(68(160)49(83)141)196-81-24(5-119)177-96(173)62(154)47(81)139)210-111-77(169)58(150)89(32(13-127)192-111)204-107-73(165)54(146)85(28(9-123)188-107)200-106-72(164)53(145)88(31(12-126)187-106)203-109-75(167)56(148)91(34(15-129)190-109)206-113-79(171)60(152)94(209-101-66(158)46(138)42(134)23(4-118)181-101)37(194-113)18-175-98-64(156)44(136)40(132)21(2-116)179-98/h20-173H,1-19H2/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96+,97+,98+,99+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-/m1/s1 C03018;C00369;C00721 starch CPD-8556;Starch cpd90005 Maltooctaose malto-8-ose C48H82O41 1315.16 gapseq.added 0 0 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O RUJILUJOOCOSRO-BZLDDXCSNA-N InChI=1/C48H82O41/c49-1-9-17(57)18(58)27(67)42(76-9)84-35-11(3-51)78-44(29(69)20(35)60)86-37-13(5-53)80-46(31(71)22(37)62)88-39-15(7-55)82-48(33(73)24(39)64)89-40-16(8-56)81-47(32(72)25(40)65)87-38-14(6-54)79-45(30(70)23(38)63)85-36-12(4-52)77-43(28(68)21(36)61)83-34-10(2-50)75-41(74)26(66)19(34)59/h9-74H,1-8H2/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41+,42-,43-,44-,45-,46-,47-,48-/s2 cpd90006 Maltoundecaose malto-11-ose C66H112O56 1801.565 gapseq.added 0 0 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]%11[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]%11CO)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O DZIFDDFXDDGQOX-MVXKQAGXNA-N InChI=1/C66H112O56/c67-1-12-23(78)24(79)36(91)57(103-12)114-47-14(3-69)105-59(38(93)26(47)81)116-49-16(5-71)107-61(40(95)28(49)83)118-51-18(7-73)109-63(42(97)30(51)85)120-53-20(9-75)111-65(44(99)32(53)87)122-55-22(11-77)112-66(45(100)34(55)89)121-54-21(10-76)110-64(43(98)33(54)88)119-52-19(8-74)108-62(41(96)31(52)86)117-50-17(6-72)106-60(39(94)29(50)84)115-48-15(4-70)104-58(37(92)27(48)82)113-46-13(2-68)102-56(101)35(90)25(46)80/h12-101H,1-11H2/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/s2 cpd90007 Maltohexaose malto-6-ose C36H62O31 990.8605 gapseq.added 0 0 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O OCIBBXPLUVYKCH-CCDPAPOINA-N InChI=1/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32-,33-,34-,35-,36-/s2 cpd90008 Maltotridecaose malto-13-ose C78H132O66 2125.847 gapseq.added 0 0 0 null 0 10000000 10000000 null null null OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]%11[C@H](O)[C@@H](O)[C@@H](O[C@H]%12[C@H](O)[C@@H](O)[C@@H](O[C@H]%13[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]%13CO)O[C@@H]%12CO)O[C@@H]%11CO)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O QPDCINZOSJUBQN-MELGIHPSNA-N InChI=1/C78H132O66/c79-1-14-27(92)28(93)42(107)67(121-14)134-55-16(3-81)123-69(44(109)30(55)95)136-57-18(5-83)125-71(46(111)32(57)97)138-59-20(7-85)127-73(48(113)34(59)99)140-61-22(9-87)129-75(50(115)36(61)101)142-63-24(11-89)131-77(52(117)38(63)103)144-65-26(13-91)132-78(53(118)40(65)105)143-64-25(12-90)130-76(51(116)39(64)104)141-62-23(10-88)128-74(49(114)37(62)102)139-60-21(8-86)126-72(47(112)35(60)100)137-58-19(6-84)124-70(45(110)33(58)98)135-56-17(4-82)122-68(43(108)31(56)96)133-54-15(2-80)120-66(119)41(106)29(54)94/h14-119H,1-13H2/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-/s2 cpd90009 MNXM10403 [1-(2-amino-7-methyl-4-oxo-7,8-dihydro-3H-pteridin-6-yl)]ethyl-(4-aminophenyl)-1-deoxy-D-ribitol 5'-phosphate [1-(2-amino-7-methyl-4-oxo-7,8-dihydro-3H-pteridin-6-yl)]ethyl-(4-aminophenyl)-1-deoxy-D-ribitol 5'-phosphate C20H27N6O8P 510.44 MetaCyc -2 0 0 null 0 10000000 10000000 null null null C[C@H](C1([C@H](C)NC2(/N=C(N)\NC(C(/N=1)=2)=O)))NC3(\C=C/C(\C[C@@H]([C@@H]([C@@H](COP([O-])(=O)[O-])O)O)O)=C\C=3) ZFQSHDINJYPMCG-LBCWATLXSA-L InChI=1S/C20H29N6O8P/c1-9(15-10(2)23-18-16(24-15)19(30)26-20(21)25-18)22-12-5-3-11(4-6-12)7-13(27)17(29)14(28)8-34-35(31,32)33/h3-6,9-10,13-14,17,22,27-29H,7-8H2,1-2H3,(H2,31,32,33)(H4,21,23,25,26,30)/p-2/t9-,10+,13+,14-,17+/m1/s1 CPD-10767 cpd90010 MNXM10402 [1-(2-amino-7-methyl-4-oxo-7,8-dihydro-3H-pteridin-6-yl)]ethyl-(4-aminophenyl)-1-deoxy-D-ribitol [1-(2-amino-7-methyl-4-oxo-7,8-dihydro-3H-pteridin-6-yl)]ethyl-(4-aminophenyl)-1-deoxy-D-ribitol C20H28N6O5 432.48 MetaCyc 0 0 0 null 0 10000000 10000000 null null null C[C@H](C1([C@H](C)NC2(/N=C(N)\NC(C(/N=1)=2)=O)))NC3(\C=C/C(\C[C@@H]([C@@H]([C@@H](CO)O)O)O)=C\C=3) DRRFDRHVSLHJGW-LBCWATLXSA-N InChI=1S/C20H28N6O5/c1-9(15-10(2)23-18-16(24-15)19(31)26-20(21)25-18)22-12-5-3-11(4-6-12)7-13(28)17(30)14(29)8-27/h3-6,9-10,13-14,17,22,27-30H,7-8H2,1-2H3,(H4,21,23,25,26,31)/t9-,10+,13+,14-,17+/m1/s1 CPD-10768 cpd90011 MNXM10400 [1-(2-amino-7-methyl-4-oxo-7,8-dihydro-3H-pteridin-6-yl)]ethyl-(4-aminophenyl)-1-deoxy-5-[1-alpha-D-ribofuranosyl 5-phosphate]-D-ribitol [1-(2-amino-7-methyl-4-oxo-7,8-dihydro-3H-pteridin-6-yl)]ethyl-(4-aminophenyl)-1-deoxy-5-[1-alpha-D-ribofuranosyl 5-phosphate]-D-ribitol C25H35N6O12P 642.56 MetaCyc -2 0 0 null 0 10000000 10000000 null null null C[C@H](C1([C@H](C)NC2(/N=C(N)\NC(C(/N=1)=2)=O)))NC4(\C=C/C(\C[C@@H]([C@@H]([C@@H](CO[C@@H]3([C@H](O)[C@H](O)[C@@H](COP([O-])(=O)[O-])O3))O)O)O)=C\C=4) WKBKOGZMQJTIED-IAYFEUEDSA-L InChI=1S/C25H37N6O12P/c1-10(17-11(2)28-22-18(29-17)23(37)31-25(26)30-22)27-13-5-3-12(4-6-13)7-14(32)19(34)15(33)8-41-24-21(36)20(35)16(43-24)9-42-44(38,39)40/h3-6,10-11,14-16,19-21,24,27,32-36H,7-9H2,1-2H3,(H2,38,39,40)(H4,26,28,30,31,37)/p-2/t10-,11+,14+,15-,16-,19+,20-,21-,24+/m1/s1 CPD-10770 cpd90012 MNXM10401 [1-(2-amino-7-methyl-4-oxo-7,8-dihydro-3H-pteridin-6-yl)]ethyl-(4-aminophenyl)-1-deoxy-5-[1-alpha-D-ribofuranosyl triphosphate]-D-ribitol [1-(2-amino-7-methyl-4-oxo-7,8-dihydro-3H-pteridin-6-yl)]ethyl-(4-aminophenyl)-1-deoxy-5-[1-alpha-D-ribofuranosyl triphosphate]-D-ribitol C25H35N6O18P3 800.5 MetaCyc -4 0 0 null 0 10000000 10000000 null null null C[C@H](C1([C@H](C)NC2(/N=C(N)\NC(C(/N=1)=2)=O)))NC4(\C=C/C(\C[C@@H]([C@@H]([C@@H](CO[C@@H]3([C@H](O)[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)[O-])O3))O)O)O)=C\C=4) VQNWNPAEGLRVCS-IAYFEUEDSA-J InChI=1S/C25H39N6O18P3/c1-10(17-11(2)28-22-18(29-17)23(37)31-25(26)30-22)27-13-5-3-12(4-6-13)7-14(32)19(34)15(33)8-45-24-21(36)20(35)16(47-24)9-46-51(41,42)49-52(43,44)48-50(38,39)40/h3-6,10-11,14-16,19-21,24,27,32-36H,7-9H2,1-2H3,(H,41,42)(H,43,44)(H2,38,39,40)(H4,26,28,30,31,37)/p-4/t10-,11+,14+,15-,16-,19+,20-,21-,24+/m1/s1 CPD-10771 cpd90013 3-oxochol-4,6-dienoate 3-oxochol-4,6-dienoate C24H33O3 370.25 MetaCyc -1 0 0 null 0 10000000 10000000 null null null C[C@H](CCC(=O)[O-])[C@H]2(CC[C@H]3([C@@H]4(\C=C/C1(/[C@](C)(CCC(=O)\C=1)[C@@H](CC[C@](C)23)4)))) CREVIXFSUWYGRJ-IHMUCKAYSA-M InChI=1S/C24H34O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,14-15,18-21H,4,7-13H2,1-3H3,(H,26,27)/p-1/t15-,18+,19-,20+,21+,23+,24-/m1/s1 CPD-23237 cpd90014 3-oxochol-4-en-24-oate 3-oxochol-4-en-24-oate C24H35O3 372.27 MetaCyc -1 0 0 null 0 10000000 10000000 null null null C[C@H](CCC(=O)[O-])[C@H]3(CC[C@H]4([C@@H]2(CCC1(\[C@@](CCC(=O)\C=1)(C)[C@H]2CC[C@](C)34)))) WCFIGQHNBJXROP-IHMUCKAYSA-M InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h14-15,18-21H,4-13H2,1-3H3,(H,26,27)/p-1/t15-,18+,19-,20+,21+,23+,24-/m1/s1 CPD-23238 cpd90015 MNXM102616 2-[(3,4-dihydroxyphenyl)methyl]-2,4,6-trihydroxy-1-benzofuran-3(2H)-one Alphitonin C15H12O7 304.2516 CHEBI 0 0 0 null 0 10000000 10000000 null null null Oc1cc2OC(O)(Cc3ccc(O)c(O)c3)C(=O)c2c(O)c1 VCLACNNZBMRRES-UHFFFAOYSA-N 69013 InChI=1S/C15H12O7/c16-8-4-11(19)13-12(5-8)22-15(21,14(13)20)6-7-1-2-9(17)10(18)3-7/h1-5,16-19,21H,6H2 cpd90016 MNXM118330 6'-Hydroxy-O-desmethylangolensin 6'-Hydroxy-O-desmethylangolensin C15H14O5 274.26866 CHEBI 0 0 0 null 0 10000000 10000000 null null null CC(C(=O)c1c(O)cc(O)cc1O)c1ccc(O)cc1 IEFUAUZFJJOQMC-UHFFFAOYSA-N HMDB0041695 88662 InChI=1S/C15H14O5/c1-8(9-2-4-10(16)5-3-9)15(20)14-12(18)6-11(17)7-13(14)19/h2-8,16-19H,1H3 cpd90017 MNXM147296 Ser_Thr_residue Protein-Linked Serine Or Threonine Residue (O-Glycosylation Site) HOR 10000000 VMH 0 0 0 null 0 10000000 10000000 null null null null 53604 Ser_Thr cpd90018 (R)-dihydrodaidzein (R)-4',7-dihydroxyisoflavanone C15H12O4 256.26 MetaCyc 0 0 0 null 0 10000000 10000000 null null null C3(\C([C@H]1(C(C2(\C(\OC1)=C/C(/O)=C\C=2))=O))=C/C=C(\C=3)/O) JHYXBPPMXZIHKG-ZDUSSCGKSA-N 136678 InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,16-17H,8H2/t13-/m0/s1 CPD-24413 cpd90019 trans-anhydromevalonate 5-phosphate trans-anhydromevalonate 5-phosphate C6H8O6P 207.1 MetaCyc -3 0 0 null 0 10000000 10000000 null null null CC(/CCOP(=O)([O-])[O-])=C\C(=O)[O-] OEFZZOSHOIKWRU-SNAWJCMRSA-K InChI=1S/C6H11O6P/c1-5(4-6(7)8)2-3-12-13(9,10)11/h4H,2-3H2,1H3,(H,7,8)(H2,9,10,11)/p-3/b5-4+ CPD-22924 cpd90020 MNXM733743 cellulose (n=500) cellulose C3000H5002O2501 81088.12 gapseq.added 0 0 0 null 0 10000000 10000000 null null null [C@@H]1([R1])([C@H](O)[C@@H](O)[C@@H](O[C@H](CO)1)O[C@H]2([C@H](O)[C@@H](O)[C@@H](O[C@H](CO)2)O[C@H]3([C@H](O)[C@@H](O)[C@@H](O[C@H](CO)3)O[C@H]4([C@H](O)[C@@H](O)[C@H]([R2])O[C@H](CO)4)))) C00760 cellul CELLULOSE cpd90021 MNXM9242 1-4-beta-xylan (n=500) Xylan-b-1-4 C2500H4002O2001 66075.43 gapseq.added 0 0 0 null 0 10000000 10000000 null null null HMDB0301774 15447 C02352 1-4-beta-Xylan cpd90022 MNXM739294 1-4-beta-xylooligosaccharide (n=10) Xylooligo-b-1-4 C50H82O41 1339.16 gapseq.added 0 0 0 null 0 10000000 10000000 null null null C4([C@H]([C@@H]([C@H]([C@H](O[C@@H]1(CO[C@H]([C@@H]([C@H]1O)O)O[C@@H]2(CO[C@H]([C@@H]([C@H]2O)O)O[C@@H]3(CO[C@H]([C@@H]([C@H]3O)O)O[R2]))))O4)O)O)O[R1]) 62774 1-4-D-xylooligosaccharides cpd90023 GUDCA Glycoursodeoxycholate C26H42NO5 448.62 MetaCyc -1 0 0 null 0 10000000 10000000 null null null C[C@@H]([C@H]3(CC[C@H]4([C@@H]2([C@@H](O)C[C@@H]1(C[C@H](O)CC[C@@](C)1[C@H]2CC[C@](C)34)))))CCC(=O)NCC(=O)[O-] GHCZAUBVMUEKKP-XROMFQGDSA-M 132030 InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-1/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 CPD-25857